data_shelx
_audit_creation_method 'SHELXL-2014/7'
_shelx_SHELXL_version_number '2014/7'
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety
'C52 H50 N8 O10 S2 Y Zn2, C25 H18 N5 O4 S3 Y Zn, N O3'
_chemical_formula_sum
'C77 H68 N14 O17 S5 Y2 Zn3'
_chemical_formula_weight 1995.68
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S' 'S' 0.1246 0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Zn' 'Zn' 0.2839 1.4301
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Y' 'Y' -2.7962 3.5667
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_H-M_alt 'P -1'
_space_group_name_Hall '-P 1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 14.8987(7)
_cell_length_b 15.6725(8)
_cell_length_c 19.2339(10)
_cell_angle_alpha 94.610(4)
_cell_angle_beta 103.857(4)
_cell_angle_gamma 101.473(4)
_cell_volume 4234.4(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 10920
_cell_measurement_theta_min 2.4120
_cell_measurement_theta_max 28.6423
_exptl_crystal_description prismatic
_exptl_crystal_colour colourless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_density_diffrn 1.565
_exptl_crystal_F_000 2024
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.09
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.06
_exptl_absorpt_coefficient_mu 2.390
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_exptl_absorpt_special_details ?
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_measurement_device_type 'KappaCCD'
_diffrn_measurement_method 'CCD'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number 39827
_diffrn_reflns_av_unetI/netI 0.1292
_diffrn_reflns_av_R_equivalents 0.0398
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_limit_l_max 30
_diffrn_reflns_theta_min 2.642
_diffrn_reflns_theta_max 34.472
_diffrn_reflns_theta_full 25.000
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 30511
_reflns_number_gt 11814
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection 'APEX3 (Bruker, 2016)'
_computing_cell_refinement 'SAINT (Bruker, 2016)'
_computing_data_reduction 'SAINT (Bruker, 2016)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015b)'
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0862P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_number_reflns 30511
_refine_ls_number_parameters 1073
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.1909
_refine_ls_R_factor_gt 0.0625
_refine_ls_wR_factor_ref 0.2127
_refine_ls_wR_factor_gt 0.1514
_refine_ls_goodness_of_fit_ref 0.961
_refine_ls_restrained_S_all 0.961
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.25066(3) 0.69316(3) 0.83902(2) 0.03658(11) Uani 1 1 d . . . . .
Y2 Y 0.47649(5) 0.32965(5) 0.65786(3) 0.0808(2) Uani 1 1 d . . . . .
Zn1 Zn 0.32909(4) 0.87417(3) 0.75998(3) 0.04133(13) Uani 1 1 d . . . . .
Zn2 Zn 0.09950(3) 0.79925(3) 0.90537(3) 0.03949(13) Uani 1 1 d . . . . .
Zn3 Zn 0.31304(4) 0.32567(4) 0.52135(3) 0.05164(16) Uani 1 1 d . . . . .
S1 S 0.65111(12) 0.93179(19) 0.75659(11) 0.1166(8) Uani 1 1 d . . . . .
S2 S -0.15801(15) 0.60893(15) 0.95348(14) 0.1138(8) Uani 1 1 d . . . . .
S3 S 0.03276(14) 0.31794(17) 0.59420(12) 0.1091(7) Uani 1 1 d . . . . .
S4 S 0.3545(2) 0.3326(2) 0.86001(12) 0.1530(13) Uani 1 1 d . . . . .
S5 S 0.7887(2) 0.3222(3) 0.66085(15) 0.1837(17) Uani 1 1 d . . . . .
O1 O 0.2876(2) 0.6127(2) 0.95935(18) 0.0535(8) Uani 1 1 d . . . . .
O2 O 0.20771(19) 0.74035(19) 0.93888(14) 0.0382(7) Uani 1 1 d . . . . .
O3 O 0.11795(19) 0.7540(2) 0.80949(15) 0.0412(7) Uani 1 1 d . . . . .
O4 O 0.0578(2) 0.6334(2) 0.69846(18) 0.0601(9) Uani 1 1 d . . . . .
O5 O 0.4224(2) 0.8062(2) 0.98523(16) 0.0475(8) Uani 1 1 d . . . . .
O6 O 0.33194(19) 0.84215(18) 0.86133(15) 0.0384(7) Uani 1 1 d . . . . .
O7 O 0.2710(2) 0.74526(19) 0.73654(15) 0.0407(7) Uani 1 1 d . . . . .
O8 O 0.2670(2) 0.5834(2) 0.73140(17) 0.0512(8) Uani 1 1 d . . . . .
O9 O 0.5338(3) 0.4975(3) 0.7078(2) 0.0819(13) Uani 1 1 d . . . . .
O10 O 0.4211(2) 0.4110(2) 0.59144(19) 0.0612(10) Uani 1 1 d . . . . .
O11 O 0.3867(3) 0.2453(2) 0.57355(18) 0.0623(10) Uani 1 1 d . . . . .
O12 O 0.4660(3) 0.1636(3) 0.6713(2) 0.0755(12) Uani 1 1 d . . . . .
O13 O 0.1507(2) 0.5609(2) 0.82966(19) 0.0553(9) Uani 1 1 d . . . . .
O14 O 0.4013(2) 0.6672(2) 0.86402(17) 0.0494(8) Uani 1 1 d . . . . .
O15 O 0.0080(12) 1.1576(9) 0.7425(11) 0.387(10) Uani 1 1 d . . . . .
O16 O -0.1116(13) 1.1012(12) 0.6093(8) 0.413(12) Uani 1 1 d . . . . .
O17 O -0.1351(10) 1.0547(13) 0.7455(11) 0.474(14) Uani 1 1 d . . . . .
N1 N 0.1513(2) 0.8831(3) 1.0011(2) 0.0459(9) Uani 1 1 d . . . . .
N2 N 0.0833(2) 0.9160(2) 0.8683(2) 0.0449(9) Uani 1 1 d . . . . .
N3 N 0.2892(3) 0.9880(2) 0.7861(2) 0.0464(9) Uani 1 1 d . . . . .
N4 N 0.2463(3) 0.8885(3) 0.6600(2) 0.0479(9) Uani 1 1 d . . . . .
N5 N 0.3160(3) 0.4147(3) 0.4491(2) 0.0502(10) Uani 1 1 d . . . . .
N6 N 0.2876(3) 0.2421(3) 0.4276(2) 0.0522(10) Uani 1 1 d . . . . .
N7 N 0.4629(3) 0.8945(3) 0.7569(2) 0.0612(12) Uani 1 1 d . . . . .
N8 N -0.0118(3) 0.7179(3) 0.9194(2) 0.0497(10) Uani 1 1 d . . . . .
N9 N 0.1960(3) 0.3192(3) 0.5534(2) 0.0610(12) Uani 1 1 d . . . . .
N10 N 0.4364(4) 0.3298(4) 0.7457(3) 0.0835(16) Uani 1 1 d . . . . .
N11 N 0.6081(4) 0.3321(4) 0.6600(3) 0.0727(14) Uani 1 1 d . . . . .
N12 N 0.0371(3) 0.4523(3) 0.8444(3) 0.0730(14) Uani 1 1 d . . . . .
N13 N 0.5607(3) 0.6977(3) 0.8957(3) 0.0645(13) Uani 1 1 d . . . . .
N14 N -0.0855(9) 1.1069(7) 0.6919(7) 0.170(4) Uani 1 1 d . . . . .
C1 C 0.3230(5) 0.5348(4) 0.9647(3) 0.0744(17) Uani 1 1 d . . . . .
H1A H 0.335174 0.516325 0.919682 0.112 Uiso 1 1 calc R U . . .
H1AB H 0.276884 0.489181 0.975436 0.112 Uiso 1 1 calc R U . . .
H1AC H 0.380826 0.546266 1.002566 0.112 Uiso 1 1 calc R U . . .
C2 C 0.2712(3) 0.6513(3) 1.0195(2) 0.0469(11) Uani 1 1 d . . . . .
C3 C 0.2957(4) 0.6285(4) 1.0882(3) 0.0619(14) Uani 1 1 d . . . . .
H3 H 0.319845 0.578629 1.095508 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2847(4) 0.6793(5) 1.1462(3) 0.0748(18) Uani 1 1 d . . . . .
H4 H 0.301202 0.663620 1.192355 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2497(4) 0.7523(5) 1.1358(3) 0.0684(16) Uani 1 1 d . . . . .
H5 H 0.244023 0.786933 1.175476 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2216(3) 0.7770(3) 1.0658(2) 0.0488(12) Uani 1 1 d . . . . .
C7 C 0.2314(3) 0.7250(3) 1.0071(2) 0.0411(10) Uani 1 1 d . . . . .
C8 C 0.1923(3) 0.8594(4) 1.0598(3) 0.0546(13) Uani 1 1 d . . . . .
H8 H 0.204406 0.897818 1.102059 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1305(3) 0.9669(3) 0.9956(3) 0.0509(13) Uani 1 1 d . . . . .
C10 C 0.1434(4) 1.0307(4) 1.0528(3) 0.0667(16) Uani 1 1 d . . . . .
H10 H 0.164961 1.019017 1.099805 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1251(4) 1.1111(4) 1.0413(5) 0.082(2) Uani 1 1 d . . . . .
H11 H 0.135117 1.154101 1.080319 0.099 Uiso 1 1 calc R U . . .
C12 C 0.0922(5) 1.1281(4) 0.9730(5) 0.086(2) Uani 1 1 d . . . . .
H12 H 0.079232 1.182828 0.965787 0.103 Uiso 1 1 calc R U . . .
C13 C 0.0778(4) 1.0666(4) 0.9146(4) 0.0695(16) Uani 1 1 d . . . . .
H13 H 0.055343 1.079801 0.868211 0.083 Uiso 1 1 calc R U . . .
C14 C 0.0964(3) 0.9843(3) 0.9243(3) 0.0515(13) Uani 1 1 d . . . . .
C15 C 0.0661(3) 0.9253(3) 0.8013(3) 0.0512(12) Uani 1 1 d . . . . .
H15 H 0.063038 0.981495 0.790202 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0512(3) 0.8596(3) 0.7420(3) 0.0493(12) Uani 1 1 d . . . . .
C17 C 0.0093(4) 0.8792(4) 0.6737(3) 0.0664(15) Uani 1 1 d . . . . .
H17 H -0.000419 0.935498 0.668840 0.080 Uiso 1 1 calc R U . . .
C18 C -0.0175(4) 0.8177(5) 0.6143(3) 0.0737(18) Uani 1 1 d . . . . .
H18 H -0.045488 0.832182 0.569474 0.088 Uiso 1 1 calc R U . . .
C19 C -0.0035(4) 0.7338(4) 0.6201(3) 0.0639(15) Uani 1 1 d . . . . .
H19 H -0.023402 0.691468 0.579504 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0401(3) 0.7133(4) 0.6861(2) 0.0490(12) Uani 1 1 d . . . . .
C21 C 0.0712(3) 0.7762(3) 0.7481(2) 0.0410(10) Uani 1 1 d . . . . .
C22 C 0.0157(4) 0.5621(4) 0.6432(4) 0.083(2) Uani 1 1 d . . . . .
H22A H -0.051419 0.558089 0.627804 0.125 Uiso 1 1 calc R U . . .
H22B H 0.027060 0.508668 0.661045 0.125 Uiso 1 1 calc R U . . .
H22C H 0.042699 0.570812 0.603017 0.125 Uiso 1 1 calc R U . . .
C23 C 0.4751(4) 0.7841(4) 1.0515(3) 0.0617(14) Uani 1 1 d . . . . .
H23A H 0.484594 0.725730 1.043467 0.093 Uiso 1 1 calc R U . . .
H23B H 0.440399 0.786982 1.087426 0.093 Uiso 1 1 calc R U . . .
H23C H 0.535503 0.824964 1.067926 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3976(3) 0.8850(3) 0.9868(2) 0.0405(10) Uani 1 1 d . . . . .
C25 C 0.4142(3) 0.9443(3) 1.0479(3) 0.0512(12) Uani 1 1 d . . . . .
H25 H 0.444029 0.930612 1.092474 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3876(3) 1.0229(3) 1.0443(3) 0.0541(13) Uani 1 1 d . . . . .
H26 H 0.398184 1.061925 1.085954 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3458(3) 1.0426(3) 0.9793(3) 0.0516(12) Uani 1 1 d . . . . .
H27 H 0.327616 1.095930 0.976923 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3287(3) 0.9860(3) 0.9150(2) 0.0392(10) Uani 1 1 d . . . . .
C29 C 0.3521(3) 0.9034(3) 0.9184(2) 0.0369(9) Uani 1 1 d . . . . .
C30 C 0.2917(3) 1.0193(3) 0.8498(3) 0.0459(11) Uani 1 1 d . . . . .
H30 H 0.266885 1.068796 0.854294 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2531(3) 1.0267(3) 0.7242(3) 0.0513(12) Uani 1 1 d . . . . .
C32 C 0.2444(5) 1.1142(4) 0.7271(4) 0.0750(17) Uani 1 1 d . . . . .
H32 H 0.263059 1.150890 0.770895 0.090 Uiso 1 1 calc R U . . .
C33 C 0.2077(6) 1.1446(5) 0.6635(5) 0.095(2) Uani 1 1 d . . . . .
H33 H 0.199171 1.201854 0.665161 0.114 Uiso 1 1 calc R U . . .
C34 C 0.1841(5) 1.0945(5) 0.5999(4) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.160424 1.117472 0.557960 0.105 Uiso 1 1 calc R U . . .
C35 C 0.1945(4) 1.0078(4) 0.5952(3) 0.0735(17) Uani 1 1 d . . . . .
H35 H 0.178218 0.973188 0.550487 0.088 Uiso 1 1 calc R U . . .
C36 C 0.2293(3) 0.9739(3) 0.6577(3) 0.0531(12) Uani 1 1 d . . . . .
C37 C 0.2175(4) 0.8288(4) 0.6054(3) 0.0577(14) Uani 1 1 d . . . . .
H37 H 0.187041 0.843986 0.561608 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2284(3) 0.7393(4) 0.6065(2) 0.0507(12) Uani 1 1 d . . . . .
C39 C 0.2045(4) 0.6841(4) 0.5401(3) 0.0643(15) Uani 1 1 d . . . . .
H39 H 0.186869 0.707709 0.497367 0.077 Uiso 1 1 calc R U . . .
C40 C 0.2063(4) 0.5982(4) 0.5366(3) 0.0659(16) Uani 1 1 d . . . . .
H40 H 0.192775 0.564050 0.491976 0.079 Uiso 1 1 calc R U . . .
C41 C 0.2284(4) 0.5611(4) 0.5994(3) 0.0557(13) Uani 1 1 d . . . . .
H41 H 0.228692 0.501644 0.597308 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2500(3) 0.6127(3) 0.6653(2) 0.0449(11) Uani 1 1 d . . . . .
C43 C 0.2516(3) 0.7019(3) 0.6705(2) 0.0429(10) Uani 1 1 d . . . . .
C44 C 0.2807(4) 0.4958(3) 0.7331(3) 0.0655(15) Uani 1 1 d . . . . .
H44A H 0.223206 0.454953 0.706845 0.098 Uiso 1 1 calc R U . . .
H44B H 0.297050 0.484402 0.782355 0.098 Uiso 1 1 calc R U . . .
H44C H 0.330997 0.489241 0.711373 0.098 Uiso 1 1 calc R U . . .
C45 C 0.5893(6) 0.5365(5) 0.7760(4) 0.106(3) Uani 1 1 d . . . . .
H45A H 0.649368 0.568953 0.772167 0.159 Uiso 1 1 calc R U . . .
H45B H 0.599395 0.491817 0.806499 0.159 Uiso 1 1 calc R U . . .
H45C H 0.557541 0.575574 0.796525 0.159 Uiso 1 1 calc R U . . .
C46 C 0.5042(4) 0.5477(4) 0.6572(3) 0.0576(13) Uani 1 1 d . . . . .
C47 C 0.5274(4) 0.6368(4) 0.6635(3) 0.0656(15) Uani 1 1 d . . . . .
H47 H 0.564642 0.669586 0.706952 0.079 Uiso 1 1 calc R U . . .
C48 C 0.4952(4) 0.6782(4) 0.6051(4) 0.0713(17) Uani 1 1 d . . . . .
H48 H 0.510240 0.739215 0.609711 0.086 Uiso 1 1 calc R U . . .
C49 C 0.4423(4) 0.6321(4) 0.5413(3) 0.0642(15) Uani 1 1 d . . . . .
H49 H 0.424312 0.661682 0.502049 0.077 Uiso 1 1 calc R U . . .
C50 C 0.4138(3) 0.5402(3) 0.5331(3) 0.0501(12) Uani 1 1 d . . . . .
C51 C 0.4448(3) 0.4966(3) 0.5925(3) 0.0507(12) Uani 1 1 d . . . . .
C52 C 0.3583(3) 0.4949(4) 0.4628(3) 0.0549(13) Uani 1 1 d . . . . .
H52 H 0.353137 0.527637 0.424402 0.066 Uiso 1 1 calc R U . . .
C53 C 0.2651(3) 0.3725(4) 0.3791(3) 0.0560(13) Uani 1 1 d . . . . .
C54 C 0.2265(4) 0.4170(4) 0.3231(3) 0.0684(16) Uani 1 1 d . . . . .
H54 H 0.233575 0.477609 0.330856 0.082 Uiso 1 1 calc R U . . .
C55 C 0.1779(4) 0.3701(5) 0.2560(3) 0.085(2) Uani 1 1 d . . . . .
H55 H 0.152646 0.399081 0.218277 0.102 Uiso 1 1 calc R U . . .
C56 C 0.1671(4) 0.2804(5) 0.2454(3) 0.081(2) Uani 1 1 d . . . . .
H56 H 0.134811 0.249391 0.200079 0.097 Uiso 1 1 calc R U . . .
C57 C 0.2028(4) 0.2355(4) 0.3002(3) 0.0670(16) Uani 1 1 d . . . . .
H57 H 0.194193 0.174756 0.291954 0.080 Uiso 1 1 calc R U . . .
C58 C 0.2514(3) 0.2808(4) 0.3673(3) 0.0509(12) Uani 1 1 d . . . . .
C59 C 0.3076(4) 0.1662(4) 0.4235(3) 0.0597(14) Uani 1 1 d . . . . .
H59 H 0.293979 0.135693 0.377321 0.072 Uiso 1 1 calc R U . . .
C60 C 0.3489(4) 0.1233(4) 0.4823(3) 0.0574(13) Uani 1 1 d . . . . .
C61 C 0.3528(5) 0.0358(4) 0.4659(4) 0.0783(18) Uani 1 1 d . . . . .
H61 H 0.328044 0.008043 0.418543 0.094 Uiso 1 1 calc R U . . .
C62 C 0.3924(5) -0.0095(4) 0.5183(4) 0.088(2) Uani 1 1 d . . . . .
H62 H 0.393054 -0.068112 0.506915 0.105 Uiso 1 1 calc R U . . .
C63 C 0.4310(4) 0.0314(4) 0.5877(4) 0.0762(17) Uani 1 1 d . . . . .
H63 H 0.458519 0.000497 0.623031 0.091 Uiso 1 1 calc R U . . .
C64 C 0.4296(4) 0.1161(4) 0.6054(3) 0.0593(13) Uani 1 1 d . . . . .
C65 C 0.3876(4) 0.1635(3) 0.5530(3) 0.0538(12) Uani 1 1 d . . . . .
C66 C 0.5173(5) 0.1260(5) 0.7279(4) 0.099(2) Uani 1 1 d . . . . .
H66A H 0.568086 0.106782 0.713258 0.148 Uiso 1 1 calc R U . . .
H66B H 0.475697 0.076736 0.738696 0.148 Uiso 1 1 calc R U . . .
H66C H 0.543044 0.169071 0.770132 0.148 Uiso 1 1 calc R U . . .
C67 C 0.5408(4) 0.9086(4) 0.7562(3) 0.0565(13) Uani 1 1 d . . . . .
C68 C -0.0709(3) 0.6733(3) 0.9347(3) 0.0478(11) Uani 1 1 d . . . . .
C69 C 0.1294(4) 0.3188(3) 0.5708(3) 0.0552(13) Uani 1 1 d . . . . .
C70 C 0.4011(6) 0.3298(4) 0.7932(4) 0.087(2) Uani 1 1 d . . . . .
C71 C 0.6815(5) 0.3259(5) 0.6599(3) 0.084(2) Uani 1 1 d . . . . .
C72 C 0.0780(4) 0.5341(4) 0.8484(3) 0.0658(15) Uani 1 1 d . . . . .
H72 H 0.050243 0.575895 0.866761 0.079 Uiso 1 1 calc R U . . .
C73 C -0.0468(6) 0.4238(6) 0.8697(6) 0.155(4) Uani 1 1 d . . . . .
H73A H -0.100897 0.435813 0.836673 0.233 Uiso 1 1 calc R U . . .
H73B H -0.038264 0.454793 0.916723 0.233 Uiso 1 1 calc R U . . .
H73C H -0.056955 0.361796 0.872247 0.233 Uiso 1 1 calc R U . . .
C74 C 0.0758(7) 0.3844(5) 0.8199(6) 0.140(4) Uani 1 1 d . . . . .
H74A H 0.030927 0.349165 0.778156 0.210 Uiso 1 1 calc R U . . .
H74B H 0.089608 0.348478 0.857438 0.210 Uiso 1 1 calc R U . . .
H74C H 0.133105 0.409386 0.807405 0.210 Uiso 1 1 calc R U . . .
C75 C 0.4787(4) 0.7122(3) 0.8636(3) 0.0523(12) Uani 1 1 d . . . . .
H75 H 0.478789 0.760361 0.838269 0.063 Uiso 1 1 calc R U . . .
C76 C 0.6483(4) 0.7536(5) 0.8928(5) 0.125(4) Uani 1 1 d . . . . .
H76A H 0.684317 0.719490 0.871772 0.187 Uiso 1 1 calc R U . . .
H76B H 0.684125 0.779774 0.940820 0.187 Uiso 1 1 calc R U . . .
H76C H 0.634987 0.799007 0.863875 0.187 Uiso 1 1 calc R U . . .
C77 C 0.5660(5) 0.6255(6) 0.9374(4) 0.111(3) Uani 1 1 d . . . . .
H77A H 0.522273 0.573386 0.910329 0.167 Uiso 1 1 calc R U . . .
H77B H 0.550116 0.639160 0.981892 0.167 Uiso 1 1 calc R U . . .
H77C H 0.629328 0.616006 0.947788 0.167 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.0425(2) 0.0336(2) 0.0375(2) 0.00959(17) 0.01513(17) 0.00982(17)
Y2 0.0904(5) 0.0850(5) 0.0587(4) 0.0133(3) 0.0010(3) 0.0216(4)
Zn1 0.0434(3) 0.0406(3) 0.0455(3) 0.0167(2) 0.0161(2) 0.0125(2)
Zn2 0.0357(3) 0.0416(3) 0.0401(3) 0.0031(2) 0.0110(2) 0.0060(2)
Zn3 0.0569(4) 0.0549(4) 0.0404(3) 0.0077(3) 0.0069(2) 0.0128(3)
S1 0.0505(10) 0.212(3) 0.0925(14) 0.0176(15) 0.0300(9) 0.0301(12)
S2 0.0855(14) 0.1036(15) 0.163(2) 0.0471(14) 0.0668(13) -0.0073(11)
S3 0.0759(13) 0.142(2) 0.1161(17) -0.0002(14) 0.0404(11) 0.0292(12)
S4 0.271(3) 0.193(3) 0.0708(13) 0.0523(15) 0.0731(17) 0.178(3)
S5 0.132(2) 0.359(5) 0.103(2) 0.056(3) 0.0500(16) 0.121(3)
O1 0.075(2) 0.048(2) 0.045(2) 0.0191(16) 0.0164(16) 0.0240(17)
O2 0.0404(16) 0.0476(18) 0.0284(15) 0.0067(13) 0.0096(11) 0.0126(13)
O3 0.0408(17) 0.0494(18) 0.0349(16) 0.0074(14) 0.0072(12) 0.0163(13)
O4 0.066(2) 0.065(2) 0.048(2) -0.0027(18) 0.0083(16) 0.0248(18)
O5 0.054(2) 0.0456(19) 0.0418(18) 0.0083(15) 0.0079(14) 0.0130(15)
O6 0.0433(17) 0.0350(16) 0.0346(16) 0.0076(13) 0.0092(12) 0.0036(12)
O7 0.0531(18) 0.0354(16) 0.0343(16) 0.0071(13) 0.0127(12) 0.0089(13)
O8 0.071(2) 0.0424(19) 0.0445(19) 0.0075(15) 0.0187(15) 0.0192(16)
O9 0.098(3) 0.073(3) 0.054(3) 0.000(2) -0.014(2) 0.015(2)
O10 0.071(2) 0.049(2) 0.050(2) 0.0086(17) -0.0079(16) 0.0093(17)
O11 0.079(3) 0.055(2) 0.047(2) 0.0102(17) 0.0000(17) 0.0195(18)
O12 0.091(3) 0.060(2) 0.063(3) 0.016(2) -0.010(2) 0.020(2)
O13 0.063(2) 0.0395(18) 0.064(2) 0.0098(16) 0.0226(17) 0.0030(16)
O14 0.049(2) 0.051(2) 0.053(2) 0.0145(16) 0.0129(15) 0.0214(16)
O15 0.330(18) 0.229(14) 0.55(3) 0.108(16) 0.093(17) -0.051(12)
O16 0.48(2) 0.46(3) 0.199(14) 0.028(15) 0.028(14) -0.054(19)
O17 0.283(17) 0.56(3) 0.57(3) 0.00(2) 0.28(2) -0.105(17)
N1 0.036(2) 0.052(2) 0.046(2) -0.0049(19) 0.0118(16) 0.0044(17)
N2 0.038(2) 0.041(2) 0.057(3) 0.0044(19) 0.0161(17) 0.0079(16)
N3 0.045(2) 0.040(2) 0.059(3) 0.0208(19) 0.0152(18) 0.0124(16)
N4 0.053(2) 0.053(2) 0.046(2) 0.024(2) 0.0168(18) 0.0187(19)
N5 0.049(2) 0.062(3) 0.043(2) 0.013(2) 0.0100(17) 0.018(2)
N6 0.053(2) 0.062(3) 0.040(2) 0.007(2) 0.0079(17) 0.016(2)
N7 0.052(3) 0.071(3) 0.074(3) 0.030(2) 0.031(2) 0.019(2)
N8 0.041(2) 0.056(3) 0.052(2) 0.005(2) 0.0157(18) 0.0061(18)
N9 0.068(3) 0.058(3) 0.059(3) 0.008(2) 0.022(2) 0.011(2)
N10 0.118(5) 0.078(4) 0.053(3) 0.004(3) 0.019(3) 0.024(3)
N11 0.070(4) 0.085(4) 0.057(3) 0.020(3) 0.003(2) 0.017(3)
N12 0.063(3) 0.052(3) 0.099(4) 0.010(3) 0.028(3) -0.006(2)
N13 0.047(3) 0.067(3) 0.078(3) -0.007(3) 0.009(2) 0.025(2)
N14 0.177(10) 0.154(9) 0.160(10) 0.019(7) 0.020(7) 0.028(7)
C1 0.102(5) 0.060(4) 0.081(4) 0.035(3) 0.037(3) 0.039(3)
C2 0.044(3) 0.053(3) 0.039(3) 0.019(2) 0.0079(19) -0.001(2)
C3 0.062(3) 0.067(4) 0.055(3) 0.031(3) 0.011(2) 0.006(3)
C4 0.075(4) 0.100(5) 0.040(3) 0.029(3) 0.004(3) 0.002(3)
C5 0.068(4) 0.094(5) 0.035(3) 0.005(3) 0.014(2) 0.000(3)
C6 0.045(3) 0.060(3) 0.035(2) 0.000(2) 0.0087(19) 0.001(2)
C7 0.037(2) 0.047(3) 0.037(2) 0.010(2) 0.0094(17) 0.0017(19)
C8 0.048(3) 0.065(3) 0.044(3) -0.012(3) 0.019(2) -0.003(2)
C9 0.034(2) 0.046(3) 0.069(3) -0.012(3) 0.019(2) 0.001(2)
C10 0.054(3) 0.058(3) 0.083(4) -0.016(3) 0.022(3) 0.005(3)
C11 0.066(4) 0.064(4) 0.112(6) -0.028(4) 0.031(4) 0.008(3)
C12 0.076(4) 0.048(4) 0.136(7) -0.010(4) 0.037(4) 0.017(3)
C13 0.057(3) 0.057(3) 0.098(5) 0.004(3) 0.028(3) 0.014(3)
C14 0.036(3) 0.038(3) 0.083(4) 0.004(3) 0.021(2) 0.0082(19)
C15 0.043(3) 0.048(3) 0.067(4) 0.021(3) 0.017(2) 0.013(2)
C16 0.038(3) 0.061(3) 0.049(3) 0.017(2) 0.0082(19) 0.011(2)
C17 0.055(3) 0.082(4) 0.072(4) 0.034(3) 0.017(3) 0.028(3)
C18 0.064(4) 0.112(6) 0.048(3) 0.027(4) 0.008(3) 0.029(4)
C19 0.053(3) 0.099(5) 0.037(3) 0.005(3) 0.002(2) 0.022(3)
C20 0.045(3) 0.067(3) 0.039(3) 0.008(2) 0.0143(19) 0.016(2)
C21 0.030(2) 0.059(3) 0.039(2) 0.012(2) 0.0114(17) 0.0145(19)
C22 0.075(4) 0.085(5) 0.080(5) -0.023(4) 0.012(3) 0.021(3)
C23 0.053(3) 0.068(4) 0.057(3) 0.019(3) 0.000(2) 0.010(3)
C24 0.035(2) 0.041(2) 0.043(3) 0.006(2) 0.0101(18) 0.0035(18)
C25 0.043(3) 0.060(3) 0.042(3) -0.001(2) 0.007(2) 0.001(2)
C26 0.049(3) 0.050(3) 0.056(3) -0.011(2) 0.013(2) 0.001(2)
C27 0.043(3) 0.040(3) 0.071(4) -0.003(2) 0.021(2) 0.004(2)
C28 0.031(2) 0.038(2) 0.046(3) 0.004(2) 0.0106(17) 0.0034(17)
C29 0.033(2) 0.035(2) 0.043(2) 0.0036(19) 0.0128(17) 0.0026(17)
C30 0.039(3) 0.037(2) 0.064(3) 0.011(2) 0.019(2) 0.0068(19)
C31 0.052(3) 0.054(3) 0.062(3) 0.030(3) 0.024(2) 0.024(2)
C32 0.108(5) 0.047(3) 0.084(5) 0.029(3) 0.032(4) 0.034(3)
C33 0.136(7) 0.077(5) 0.108(6) 0.058(5) 0.053(5) 0.061(5)
C34 0.108(5) 0.092(5) 0.086(5) 0.058(4) 0.033(4) 0.053(4)
C35 0.093(5) 0.084(4) 0.064(4) 0.046(3) 0.028(3) 0.043(4)
C36 0.055(3) 0.057(3) 0.062(3) 0.032(3) 0.028(2) 0.023(2)
C37 0.060(3) 0.085(4) 0.037(3) 0.027(3) 0.016(2) 0.028(3)
C38 0.056(3) 0.065(3) 0.037(3) 0.014(2) 0.017(2) 0.021(2)
C39 0.069(4) 0.091(5) 0.038(3) 0.009(3) 0.013(2) 0.030(3)
C40 0.070(4) 0.089(5) 0.038(3) -0.007(3) 0.008(2) 0.029(3)
C41 0.065(3) 0.054(3) 0.049(3) -0.004(2) 0.016(2) 0.019(2)
C42 0.047(3) 0.048(3) 0.042(3) 0.000(2) 0.0156(19) 0.014(2)
C43 0.039(2) 0.057(3) 0.034(2) 0.001(2) 0.0118(17) 0.014(2)
C44 0.097(4) 0.044(3) 0.063(4) 0.006(3) 0.027(3) 0.024(3)
C45 0.132(6) 0.106(6) 0.055(4) -0.013(4) -0.008(4) 0.017(5)
C46 0.054(3) 0.063(3) 0.058(3) 0.005(3) 0.016(2) 0.018(3)
C47 0.063(4) 0.057(4) 0.070(4) -0.006(3) 0.016(3) 0.005(3)
C48 0.075(4) 0.042(3) 0.098(5) 0.000(3) 0.036(3) 0.003(3)
C49 0.065(4) 0.052(3) 0.080(4) 0.019(3) 0.025(3) 0.012(3)
C50 0.044(3) 0.053(3) 0.060(3) 0.015(2) 0.023(2) 0.013(2)
C51 0.047(3) 0.051(3) 0.053(3) 0.003(2) 0.011(2) 0.013(2)
C52 0.054(3) 0.065(4) 0.052(3) 0.021(3) 0.012(2) 0.024(3)
C53 0.046(3) 0.083(4) 0.042(3) 0.014(3) 0.009(2) 0.022(3)
C54 0.063(4) 0.089(4) 0.054(3) 0.022(3) 0.009(3) 0.022(3)
C55 0.079(5) 0.121(6) 0.053(4) 0.030(4) -0.002(3) 0.035(4)
C56 0.064(4) 0.118(6) 0.048(4) 0.000(4) -0.007(3) 0.019(4)
C57 0.056(3) 0.093(5) 0.048(3) 0.004(3) 0.006(2) 0.020(3)
C58 0.044(3) 0.069(4) 0.040(3) 0.007(2) 0.008(2) 0.016(2)
C59 0.061(3) 0.067(4) 0.047(3) -0.002(3) 0.011(2) 0.012(3)
C60 0.059(3) 0.064(3) 0.054(3) 0.008(3) 0.017(2) 0.020(3)
C61 0.089(5) 0.067(4) 0.075(4) -0.004(3) 0.016(3) 0.023(3)
C62 0.109(6) 0.055(4) 0.102(6) 0.005(4) 0.025(4) 0.030(4)
C63 0.081(4) 0.066(4) 0.089(5) 0.022(4) 0.023(3) 0.027(3)
C64 0.060(3) 0.059(3) 0.062(4) 0.015(3) 0.015(3) 0.021(3)
C65 0.056(3) 0.050(3) 0.056(3) 0.010(3) 0.014(2) 0.013(2)
C66 0.111(6) 0.081(5) 0.085(5) 0.027(4) -0.012(4) 0.017(4)
C67 0.059(3) 0.075(4) 0.043(3) 0.012(3) 0.018(2) 0.022(3)
C68 0.045(3) 0.052(3) 0.049(3) 0.010(2) 0.019(2) 0.008(2)
C69 0.062(4) 0.053(3) 0.046(3) 0.007(2) 0.006(2) 0.011(3)
C70 0.143(6) 0.068(4) 0.053(4) 0.013(3) 0.004(4) 0.056(4)
C71 0.091(5) 0.121(6) 0.041(3) 0.025(3) 0.008(3) 0.033(5)
C72 0.066(4) 0.048(3) 0.086(4) 0.013(3) 0.025(3) 0.012(3)
C73 0.093(6) 0.141(8) 0.239(12) 0.045(8) 0.087(7) -0.018(6)
C74 0.192(10) 0.053(4) 0.191(10) 0.008(5) 0.102(8) 0.004(5)
C75 0.049(3) 0.042(3) 0.069(4) 0.010(2) 0.013(2) 0.020(2)
C76 0.050(4) 0.071(5) 0.228(10) -0.039(6) 0.010(5) 0.012(3)
C77 0.116(6) 0.189(9) 0.070(5) 0.054(5) 0.034(4) 0.102(6)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O7 2.256(3) . ?
Y1 O13 2.265(3) . ?
Y1 O2 2.279(3) . ?
Y1 O14 2.305(3) . ?
Y1 O3 2.332(3) . ?
Y1 O6 2.360(3) . ?
Y1 O8 2.672(3) . ?
Y1 O1 2.717(3) . ?
Y1 Zn1 3.4568(7) . ?
Y1 Zn2 3.4627(7) . ?
Y2 N10 1.923(6) . ?
Y2 N11 1.944(6) . ?
Y2 O11 2.020(3) . ?
Y2 O10 2.029(3) . ?
Y2 O12 2.613(4) . ?
Y2 O9 2.622(4) . ?
Y2 C65 3.019(5) . ?
Y2 Zn3 3.1110(8) . ?
Zn1 N7 1.972(4) . ?
Zn1 O7 2.001(3) . ?
Zn1 O6 2.044(3) . ?
Zn1 N3 2.051(4) . ?
Zn1 N4 2.078(4) . ?
Zn2 N8 1.969(4) . ?
Zn2 O2 2.014(3) . ?
Zn2 O3 2.022(3) . ?
Zn2 N2 2.054(4) . ?
Zn2 N1 2.059(4) . ?
Zn3 N9 1.972(5) . ?
Zn3 O10 2.004(3) . ?
Zn3 O11 2.006(3) . ?
Zn3 N5 2.049(4) . ?
Zn3 N6 2.051(4) . ?
S1 C67 1.608(6) . ?
S2 C68 1.610(5) . ?
S3 C69 1.606(6) . ?
S4 C70 1.603(9) . ?
S5 C71 1.605(8) . ?
O1 C2 1.358(6) . ?
O1 C1 1.425(6) . ?
O2 C7 1.328(5) . ?
O3 C21 1.330(5) . ?
O4 C20 1.358(6) . ?
O4 C22 1.408(6) . ?
O5 C24 1.357(5) . ?
O5 C23 1.436(5) . ?
O6 C29 1.332(5) . ?
O7 C43 1.329(5) . ?
O8 C42 1.369(6) . ?
O8 C44 1.429(6) . ?
O9 C46 1.348(7) . ?
O9 C45 1.389(7) . ?
O10 C51 1.314(6) . ?
O11 C65 1.316(6) . ?
O12 C64 1.346(6) . ?
O12 C66 1.414(7) . ?
O13 C72 1.228(6) . ?
O14 C75 1.229(6) . ?
O15 N14 1.518(16) . ?
O16 N14 1.532(15) . ?
O17 N14 1.593(18) . ?
N1 C8 1.269(6) . ?
N1 C9 1.415(6) . ?
N2 C15 1.278(6) . ?
N2 C14 1.405(6) . ?
N3 C30 1.271(6) . ?
N3 C31 1.419(6) . ?
N4 C37 1.276(6) . ?
N4 C36 1.412(6) . ?
N5 C52 1.264(6) . ?
N5 C53 1.411(6) . ?
N6 C59 1.283(7) . ?
N6 C58 1.395(6) . ?
N7 C67 1.141(6) . ?
N8 C68 1.124(6) . ?
N9 C69 1.119(6) . ?
N10 C70 1.156(8) . ?
N11 C71 1.118(8) . ?
N12 C72 1.294(7) . ?
N12 C74 1.406(9) . ?
N12 C73 1.450(8) . ?
N13 C75 1.303(6) . ?
N13 C76 1.436(8) . ?
N13 C77 1.442(9) . ?
C1 H1A 0.9600 . ?
C1 H1AB 0.9600 . ?
C1 H1AC 0.9600 . ?
C2 C3 1.381(7) . ?
C2 C7 1.412(7) . ?
C3 C4 1.379(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(6) . ?
C6 C8 1.448(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(7) . ?
C9 C14 1.413(7) . ?
C10 C11 1.364(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9300 . ?
C15 C16 1.418(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(7) . ?
C16 C21 1.405(7) . ?
C17 C18 1.358(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.377(6) . ?
C24 C29 1.409(6) . ?
C25 C26 1.369(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.346(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.401(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.408(6) . ?
C28 C30 1.428(6) . ?
C30 H30 0.9300 . ?
C31 C36 1.394(7) . ?
C31 C32 1.401(7) . ?
C32 C33 1.378(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.330(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(7) . ?
C35 H35 0.9300 . ?
C37 C38 1.446(7) . ?
C37 H37 0.9300 . ?
C38 C43 1.404(6) . ?
C38 C39 1.410(7) . ?
C39 C40 1.349(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.379(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.358(8) . ?
C46 C51 1.416(7) . ?
C47 C48 1.378(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.348(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.402(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.409(7) . ?
C50 C52 1.446(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.401(7) . ?
C53 C58 1.402(7) . ?
C54 C55 1.385(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.375(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.374(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(7) . ?
C57 H57 0.9300 . ?
C59 C60 1.438(7) . ?
C59 H59 0.9300 . ?
C60 C65 1.385(7) . ?
C60 C61 1.398(8) . ?
C61 C62 1.367(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.367(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.349(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.401(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C72 H72 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Y1 O13 118.38(12) . . ?
O7 Y1 O2 137.11(11) . . ?
O13 Y1 O2 89.81(12) . . ?
O7 Y1 O14 90.12(11) . . ?
O13 Y1 O14 105.98(12) . . ?
O2 Y1 O14 113.81(11) . . ?
O7 Y1 O3 80.62(11) . . ?
O13 Y1 O3 88.17(12) . . ?
O2 Y1 O3 67.89(10) . . ?
O14 Y1 O3 165.61(12) . . ?
O7 Y1 O6 68.24(10) . . ?
O13 Y1 O6 167.56(11) . . ?
O2 Y1 O6 79.09(10) . . ?
O14 Y1 O6 83.86(11) . . ?
O3 Y1 O6 82.50(10) . . ?
O7 Y1 O8 60.78(10) . . ?
O13 Y1 O8 70.01(12) . . ?
O2 Y1 O8 159.38(11) . . ?
O14 Y1 O8 69.83(11) . . ?
O3 Y1 O8 114.01(10) . . ?
O6 Y1 O8 121.40(10) . . ?
O7 Y1 O1 158.33(11) . . ?
O13 Y1 O1 66.57(12) . . ?
O2 Y1 O1 60.20(10) . . ?
O14 Y1 O1 68.60(11) . . ?
O3 Y1 O1 121.05(11) . . ?
O6 Y1 O1 111.55(10) . . ?
O8 Y1 O1 105.91(10) . . ?
O7 Y1 Zn1 33.31(7) . . ?
O13 Y1 Zn1 149.24(9) . . ?
O2 Y1 Zn1 108.49(8) . . ?
O14 Y1 Zn1 89.37(9) . . ?
O3 Y1 Zn1 76.83(8) . . ?
O6 Y1 Zn1 35.15(7) . . ?
O8 Y1 Zn1 91.59(7) . . ?
O1 Y1 Zn1 144.00(8) . . ?
O7 Y1 Zn2 109.06(8) . . ?
O13 Y1 Zn2 91.20(9) . . ?
O2 Y1 Zn2 33.72(7) . . ?
O14 Y1 Zn2 144.44(8) . . ?
O3 Y1 Zn2 34.32(7) . . ?
O6 Y1 Zn2 76.46(7) . . ?
O8 Y1 Zn2 145.66(7) . . ?
O1 Y1 Zn2 91.40(7) . . ?
Zn1 Y1 Zn2 91.125(16) . . ?
N10 Y2 N11 120.4(2) . . ?
N10 Y2 O11 114.5(2) . . ?
N11 Y2 O11 111.36(19) . . ?
N10 Y2 O10 113.1(2) . . ?
N11 Y2 O10 112.44(19) . . ?
O11 Y2 O10 77.13(14) . . ?
N10 Y2 O12 82.3(2) . . ?
N11 Y2 O12 84.26(19) . . ?
O11 Y2 O12 65.30(13) . . ?
O10 Y2 O12 142.38(13) . . ?
N10 Y2 O9 80.1(2) . . ?
N11 Y2 O9 86.50(19) . . ?
O11 Y2 O9 141.90(13) . . ?
O10 Y2 O9 64.85(13) . . ?
O12 Y2 O9 152.45(12) . . ?
N10 Y2 C65 113.7(2) . . ?
N11 Y2 C65 97.60(18) . . ?
O11 Y2 C65 19.97(14) . . ?
O10 Y2 C65 95.70(14) . . ?
O12 Y2 C65 47.45(13) . . ?
O9 Y2 C65 160.01(14) . . ?
N10 Y2 Zn3 113.34(18) . . ?
N11 Y2 Zn3 126.26(14) . . ?
O11 Y2 Zn3 39.23(10) . . ?
O10 Y2 Zn3 39.21(9) . . ?
O12 Y2 Zn3 103.47(8) . . ?
O9 Y2 Zn3 102.93(9) . . ?
C65 Y2 Zn3 58.99(10) . . ?
N7 Zn1 O7 108.96(16) . . ?
N7 Zn1 O6 104.04(15) . . ?
O7 Zn1 O6 79.64(11) . . ?
N7 Zn1 N3 112.81(17) . . ?
O7 Zn1 N3 138.24(14) . . ?
O6 Zn1 N3 90.02(14) . . ?
N7 Zn1 N4 108.99(17) . . ?
O7 Zn1 N4 87.43(14) . . ?
O6 Zn1 N4 146.88(13) . . ?
N3 Zn1 N4 79.55(16) . . ?
N7 Zn1 Y1 115.39(13) . . ?
O7 Zn1 Y1 38.26(8) . . ?
O6 Zn1 Y1 41.65(8) . . ?
N3 Zn1 Y1 117.45(11) . . ?
N4 Zn1 Y1 117.54(11) . . ?
N8 Zn2 O2 104.30(15) . . ?
N8 Zn2 O3 106.59(14) . . ?
O2 Zn2 O3 79.29(11) . . ?
N8 Zn2 N2 119.04(16) . . ?
O2 Zn2 N2 136.59(13) . . ?
O3 Zn2 N2 90.18(14) . . ?
N8 Zn2 N1 104.10(16) . . ?
O2 Zn2 N1 87.54(14) . . ?
O3 Zn2 N1 148.73(14) . . ?
N2 Zn2 N1 80.08(17) . . ?
N8 Zn2 Y1 113.16(12) . . ?
O2 Zn2 Y1 38.92(8) . . ?
O3 Zn2 Y1 40.56(8) . . ?
N2 Zn2 Y1 116.50(11) . . ?
N1 Zn2 Y1 119.44(10) . . ?
N9 Zn3 O10 109.90(18) . . ?
N9 Zn3 O11 108.50(18) . . ?
O10 Zn3 O11 78.02(14) . . ?
N9 Zn3 N5 108.16(18) . . ?
O10 Zn3 N5 88.24(16) . . ?
O11 Zn3 N5 143.31(16) . . ?
N9 Zn3 N6 110.67(17) . . ?
O10 Zn3 N6 139.42(16) . . ?
O11 Zn3 N6 88.59(16) . . ?
N5 Zn3 N6 80.02(17) . . ?
N9 Zn3 Y2 107.14(14) . . ?
O10 Zn3 Y2 39.80(10) . . ?
O11 Zn3 Y2 39.55(10) . . ?
N5 Zn3 Y2 124.77(11) . . ?
N6 Zn3 Y2 123.55(12) . . ?
C2 O1 C1 117.8(4) . . ?
C2 O1 Y1 116.4(3) . . ?
C1 O1 Y1 125.8(3) . . ?
C7 O2 Zn2 119.7(3) . . ?
C7 O2 Y1 132.1(3) . . ?
Zn2 O2 Y1 107.36(12) . . ?
C21 O3 Zn2 120.8(3) . . ?
C21 O3 Y1 132.6(3) . . ?
Zn2 O3 Y1 105.12(12) . . ?
C20 O4 C22 118.1(4) . . ?
C24 O5 C23 118.0(4) . . ?
C29 O6 Zn1 121.8(3) . . ?
C29 O6 Y1 132.3(3) . . ?
Zn1 O6 Y1 103.19(11) . . ?
C43 O7 Zn1 122.7(3) . . ?
C43 O7 Y1 128.8(3) . . ?
Zn1 O7 Y1 108.43(12) . . ?
C42 O8 C44 117.0(4) . . ?
C42 O8 Y1 114.5(3) . . ?
C44 O8 Y1 128.0(3) . . ?
C46 O9 C45 120.1(5) . . ?
C46 O9 Y2 111.6(3) . . ?
C45 O9 Y2 128.2(4) . . ?
C51 O10 Zn3 127.3(3) . . ?
C51 O10 Y2 131.6(3) . . ?
Zn3 O10 Y2 100.98(16) . . ?
C65 O11 Zn3 129.6(3) . . ?
C65 O11 Y2 128.4(3) . . ?
Zn3 O11 Y2 101.22(16) . . ?
C64 O12 C66 119.1(5) . . ?
C64 O12 Y2 108.7(3) . . ?
C66 O12 Y2 128.6(4) . . ?
C72 O13 Y1 135.4(3) . . ?
C75 O14 Y1 132.6(3) . . ?
C8 N1 C9 124.0(4) . . ?
C8 N1 Zn2 122.8(4) . . ?
C9 N1 Zn2 113.1(3) . . ?
C15 N2 C14 124.2(5) . . ?
C15 N2 Zn2 122.9(3) . . ?
C14 N2 Zn2 112.9(3) . . ?
C30 N3 C31 122.8(4) . . ?
C30 N3 Zn1 124.8(3) . . ?
C31 N3 Zn1 112.4(3) . . ?
C37 N4 C36 123.3(4) . . ?
C37 N4 Zn1 124.3(3) . . ?
C36 N4 Zn1 112.3(3) . . ?
C52 N5 C53 123.8(5) . . ?
C52 N5 Zn3 126.6(3) . . ?
C53 N5 Zn3 109.6(3) . . ?
C59 N6 C58 123.5(4) . . ?
C59 N6 Zn3 125.2(4) . . ?
C58 N6 Zn3 111.1(3) . . ?
C67 N7 Zn1 178.0(5) . . ?
C68 N8 Zn2 172.9(4) . . ?
C69 N9 Zn3 177.2(5) . . ?
C70 N10 Y2 171.4(6) . . ?
C71 N11 Y2 174.1(6) . . ?
C72 N12 C74 121.6(6) . . ?
C72 N12 C73 123.0(6) . . ?
C74 N12 C73 115.3(6) . . ?
C75 N13 C76 121.7(6) . . ?
C75 N13 C77 120.5(5) . . ?
C76 N13 C77 117.7(5) . . ?
O15 N14 O16 125.3(13) . . ?
O15 N14 O17 102.0(12) . . ?
O16 N14 O17 132.1(12) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
O1 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
O1 C2 C3 126.2(5) . . ?
O1 C2 C7 113.0(4) . . ?
C3 C2 C7 120.6(5) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 C8 123.0(4) . . ?
C5 C6 C8 118.1(5) . . ?
O2 C7 C6 124.8(4) . . ?
O2 C7 C2 116.3(4) . . ?
C6 C7 C2 118.9(4) . . ?
N1 C8 C6 124.9(4) . . ?
N1 C8 H8 117.5 . . ?
C6 C8 H8 117.5 . . ?
C10 C9 C14 119.6(5) . . ?
C10 C9 N1 125.4(5) . . ?
C14 C9 N1 115.0(4) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 N2 125.0(5) . . ?
C13 C14 C9 118.2(5) . . ?
N2 C14 C9 116.9(4) . . ?
N2 C15 C16 127.3(5) . . ?
N2 C15 H15 116.3 . . ?
C16 C15 H15 116.3 . . ?
C17 C16 C21 119.0(5) . . ?
C17 C16 C15 116.5(5) . . ?
C21 C16 C15 124.4(4) . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O4 C20 C19 125.1(5) . . ?
O4 C20 C21 113.7(4) . . ?
C19 C20 C21 121.3(5) . . ?
O3 C21 C16 123.3(4) . . ?
O3 C21 C20 118.6(4) . . ?
C16 C21 C20 118.1(4) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C25 125.4(4) . . ?
O5 C24 C29 113.8(4) . . ?
C25 C24 C29 120.8(4) . . ?
C26 C25 C24 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 122.6(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 C30 116.1(4) . . ?
C29 C28 C30 124.8(4) . . ?
O6 C29 C28 123.8(4) . . ?
O6 C29 C24 119.0(4) . . ?
C28 C29 C24 117.2(4) . . ?
N3 C30 C28 126.5(4) . . ?
N3 C30 H30 116.8 . . ?
C28 C30 H30 116.8 . . ?
C36 C31 C32 119.9(5) . . ?
C36 C31 N3 116.5(4) . . ?
C32 C31 N3 123.5(5) . . ?
C33 C32 C31 118.5(6) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 121.9(6) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 119.5(5) . . ?
C35 C36 N4 124.8(5) . . ?
C31 C36 N4 115.7(4) . . ?
N4 C37 C38 125.1(4) . . ?
N4 C37 H37 117.5 . . ?
C38 C37 H37 117.5 . . ?
C43 C38 C39 118.2(5) . . ?
C43 C38 C37 123.1(4) . . ?
C39 C38 C37 118.3(5) . . ?
C40 C39 C38 122.0(5) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
O8 C42 C41 125.6(5) . . ?
O8 C42 C43 112.6(4) . . ?
C41 C42 C43 121.8(5) . . ?
O7 C43 C42 117.0(4) . . ?
O7 C43 C38 124.4(4) . . ?
C42 C43 C38 118.5(4) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 C47 126.6(5) . . ?
O9 C46 C51 112.1(5) . . ?
C47 C46 C51 121.3(5) . . ?
C46 C47 C48 119.4(5) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 121.4(5) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 121.1(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 118.4(5) . . ?
C49 C50 C52 118.1(5) . . ?
C51 C50 C52 123.4(5) . . ?
O10 C51 C50 123.7(4) . . ?
O10 C51 C46 118.0(5) . . ?
C50 C51 C46 118.3(5) . . ?
N5 C52 C50 125.7(5) . . ?
N5 C52 H52 117.1 . . ?
C50 C52 H52 117.1 . . ?
C54 C53 C58 119.7(5) . . ?
C54 C53 N5 123.5(5) . . ?
C58 C53 N5 116.8(5) . . ?
C55 C54 C53 119.4(6) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C56 C55 C54 119.7(6) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 121.5(6) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.7(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 N6 124.8(5) . . ?
C57 C58 C53 119.8(5) . . ?
N6 C58 C53 115.4(4) . . ?
N6 C59 C60 127.2(5) . . ?
N6 C59 H59 116.4 . . ?
C60 C59 H59 116.4 . . ?
C65 C60 C61 118.4(5) . . ?
C65 C60 C59 124.5(5) . . ?
C61 C60 C59 117.0(5) . . ?
C62 C61 C60 120.9(6) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120.0(6) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.9(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
O12 C64 C63 126.4(5) . . ?
O12 C64 C65 113.3(5) . . ?
C63 C64 C65 120.3(6) . . ?
O11 C65 C60 122.6(5) . . ?
O11 C65 C64 117.8(5) . . ?
C60 C65 C64 119.6(5) . . ?
O11 C65 Y2 31.6(2) . . ?
C60 C65 Y2 149.0(4) . . ?
C64 C65 Y2 88.8(3) . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C67 S1 178.1(6) . . ?
N8 C68 S2 177.8(5) . . ?
N9 C69 S3 179.0(5) . . ?
N10 C70 S4 178.3(8) . . ?
N11 C71 S5 177.1(8) . . ?
O13 C72 N12 125.0(6) . . ?
O13 C72 H72 117.5 . . ?
N12 C72 H72 117.5 . . ?
N12 C73 H73A 109.5 . . ?
N12 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N12 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N12 C74 H74A 109.5 . . ?
N12 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N12 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O14 C75 N13 125.0(5) . . ?
O14 C75 H75 117.5 . . ?
N13 C75 H75 117.5 . . ?
N13 C76 H76A 109.5 . . ?
N13 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N13 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N13 C77 H77A 109.5 . . ?
N13 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N13 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1AB S2 0.96 2.79 3.716(6) 162.4 2_567
C23 H23A S4 0.96 3.01 3.602(6) 121.4 2_667
C45 H45C N13 0.96 2.58 3.440(9) 149.7 .
C77 H77B S4 0.96 2.99 3.753(7) 137.6 2_667
_refine_diff_density_max 0.850
_refine_diff_density_min -1.289
_refine_diff_density_rms 0.093
_shelx_res_file
;
TITL shelxt_a.res in P-1
shelx.res
created by SHELXL-2014/7 at 09:40:37 on 18-Jan-2018
CELL 0.71073 14.8987 15.6725 19.2339 94.610 103.857 101.473
ZERR 2.000 0.0007 0.0008 0.0010 0.004 0.004 0.004
LATT 1
SFAC C N O S Zn Y H
UNIT 154 28 34 10 6 4 136
L.S. 4
BOND $H
HTAB
ACTA 50
OMIT 0 1 2
OMIT -1 2 0
REM CONF
EQIV $1 -x, -y+1, -z+2
HTAB C1 S2_$1
EQIV $2 -x+1, -y+1, -z+2
HTAB C23 S4_$2
HTAB C45 N13
HTAB C77 S4_$2
LIST 4
FMAP 2
PLAN 5
EADP
WGHT 0.086200
FVAR 1.62090
Y1 6 0.250660 0.693158 0.839021 11.00000 0.04246 0.03360 =
0.03750 0.00959 0.01513 0.00982
Y2 6 0.476490 0.329655 0.657860 11.00000 0.09036 0.08499 =
0.05872 0.01332 0.00103 0.02155
ZN1 5 0.329088 0.874166 0.759981 11.00000 0.04345 0.04056 =
0.04554 0.01673 0.01615 0.01247
ZN2 5 0.099498 0.799254 0.905367 11.00000 0.03573 0.04163 =
0.04014 0.00315 0.01104 0.00602
ZN3 5 0.313042 0.325665 0.521350 11.00000 0.05692 0.05491 =
0.04037 0.00769 0.00693 0.01284
S1 4 0.651109 0.931788 0.756586 11.00000 0.05053 0.21232 =
0.09247 0.01759 0.03002 0.03006
S2 4 -0.158010 0.608927 0.953483 11.00000 0.08554 0.10358 =
0.16298 0.04715 0.06682 -0.00725
S3 4 0.032757 0.317943 0.594202 11.00000 0.07592 0.14221 =
0.11615 -0.00022 0.04039 0.02925
S4 4 0.354450 0.332646 0.860014 11.00000 0.27101 0.19280 =
0.07078 0.05226 0.07315 0.17832
S5 4 0.788714 0.322220 0.660853 11.00000 0.13189 0.35950 =
0.10284 0.05584 0.05004 0.12148
O1 3 0.287594 0.612701 0.959349 11.00000 0.07467 0.04767 =
0.04532 0.01907 0.01644 0.02405
O2 3 0.207709 0.740348 0.938882 11.00000 0.04036 0.04762 =
0.02836 0.00667 0.00959 0.01265
O3 3 0.117948 0.753988 0.809489 11.00000 0.04084 0.04941 =
0.03494 0.00736 0.00723 0.01632
O4 3 0.057819 0.633353 0.698458 11.00000 0.06559 0.06537 =
0.04839 -0.00270 0.00826 0.02477
O5 3 0.422356 0.806237 0.985228 11.00000 0.05380 0.04564 =
0.04180 0.00828 0.00792 0.01303
O6 3 0.331937 0.842150 0.861326 11.00000 0.04328 0.03495 =
0.03462 0.00756 0.00916 0.00357
O7 3 0.271027 0.745262 0.736545 11.00000 0.05308 0.03542 =
0.03434 0.00713 0.01275 0.00888
O8 3 0.267026 0.583406 0.731400 11.00000 0.07147 0.04244 =
0.04448 0.00751 0.01869 0.01924
O9 3 0.533846 0.497471 0.707785 11.00000 0.09767 0.07259 =
0.05424 0.00004 -0.01407 0.01464
O10 3 0.421116 0.411050 0.591445 11.00000 0.07078 0.04922 =
0.04971 0.00865 -0.00791 0.00932
O11 3 0.386710 0.245326 0.573553 11.00000 0.07895 0.05493 =
0.04697 0.01021 0.00000 0.01950
O12 3 0.465951 0.163644 0.671336 11.00000 0.09100 0.05983 =
0.06281 0.01614 -0.00953 0.02017
O13 3 0.150702 0.560890 0.829655 11.00000 0.06262 0.03946 =
0.06393 0.00980 0.02264 0.00303
O14 3 0.401331 0.667158 0.864018 11.00000 0.04915 0.05130 =
0.05306 0.01448 0.01289 0.02142
O15 3 0.007970 1.157555 0.742538 11.00000 0.33042 0.22882 =
0.54905 0.10770 0.09288 -0.05098
O16 3 -0.111573 1.101218 0.609346 11.00000 0.47563 0.46050 =
0.19865 0.02772 0.02799 -0.05385
O17 3 -0.135136 1.054696 0.745476 11.00000 0.28273 0.55781 =
0.56917 -0.00478 0.27647 -0.10522
N1 2 0.151328 0.883068 1.001126 11.00000 0.03606 0.05246 =
0.04554 -0.00489 0.01185 0.00442
N2 2 0.083258 0.916035 0.868281 11.00000 0.03826 0.04068 =
0.05699 0.00436 0.01610 0.00792
N3 2 0.289215 0.987980 0.786123 11.00000 0.04494 0.03981 =
0.05891 0.02083 0.01515 0.01243
N4 2 0.246271 0.888534 0.659960 11.00000 0.05263 0.05297 =
0.04607 0.02437 0.01677 0.01866
N5 2 0.316041 0.414683 0.449071 11.00000 0.04852 0.06192 =
0.04261 0.01313 0.00998 0.01797
N6 2 0.287565 0.242080 0.427579 11.00000 0.05349 0.06218 =
0.03976 0.00722 0.00794 0.01558
N7 2 0.462931 0.894535 0.756876 11.00000 0.05224 0.07054 =
0.07398 0.02989 0.03112 0.01869
N8 2 -0.011806 0.717869 0.919400 11.00000 0.04053 0.05630 =
0.05178 0.00459 0.01566 0.00615
N9 2 0.195997 0.319244 0.553426 11.00000 0.06776 0.05796 =
0.05887 0.00829 0.02173 0.01143
N10 2 0.436376 0.329782 0.745734 11.00000 0.11801 0.07796 =
0.05292 0.00443 0.01912 0.02405
N11 2 0.608097 0.332069 0.659997 11.00000 0.07018 0.08503 =
0.05738 0.01991 0.00295 0.01726
N12 2 0.037089 0.452289 0.844446 11.00000 0.06332 0.05229 =
0.09850 0.00971 0.02771 -0.00624
N13 2 0.560691 0.697714 0.895750 11.00000 0.04654 0.06728 =
0.07779 -0.00748 0.00850 0.02452
N14 2 -0.085526 1.106911 0.691870 11.00000 0.17722 0.15443 =
0.16021 0.01866 0.02047 0.02813
C1 1 0.323011 0.534755 0.964695 11.00000 0.10246 0.05977 =
0.08130 0.03531 0.03727 0.03912
AFIX 137
H1A 7 0.335174 0.516325 0.919682 11.00000 -1.50000
H1AB 7 0.276884 0.489181 0.975436 11.00000 -1.50000
H1AC 7 0.380826 0.546266 1.002566 11.00000 -1.50000
AFIX 0
C2 1 0.271183 0.651284 1.019467 11.00000 0.04390 0.05278 =
0.03944 0.01918 0.00790 -0.00114
C3 1 0.295734 0.628507 1.088237 11.00000 0.06189 0.06703 =
0.05481 0.03106 0.01110 0.00623
AFIX 43
H3 7 0.319845 0.578629 1.095508 11.00000 -1.20000
AFIX 0
C4 1 0.284683 0.679333 1.146170 11.00000 0.07477 0.09952 =
0.04003 0.02864 0.00394 0.00204
AFIX 43
H4 7 0.301202 0.663620 1.192355 11.00000 -1.20000
AFIX 0
C5 1 0.249691 0.752336 1.135841 11.00000 0.06809 0.09418 =
0.03451 0.00534 0.01353 -0.00004
AFIX 43
H5 7 0.244023 0.786933 1.175476 11.00000 -1.20000
AFIX 0
C6 1 0.221574 0.776959 1.065807 11.00000 0.04498 0.05959 =
0.03497 -0.00029 0.00873 0.00054
C7 1 0.231412 0.725016 1.007059 11.00000 0.03663 0.04703 =
0.03701 0.01029 0.00945 0.00172
C8 1 0.192292 0.859359 1.059776 11.00000 0.04787 0.06519 =
0.04427 -0.01167 0.01876 -0.00268
AFIX 43
H8 7 0.204406 0.897818 1.102059 11.00000 -1.20000
AFIX 0
C9 1 0.130473 0.966854 0.995592 11.00000 0.03403 0.04649 =
0.06852 -0.01162 0.01890 0.00140
C10 1 0.143447 1.030739 1.052809 11.00000 0.05356 0.05762 =
0.08343 -0.01566 0.02197 0.00496
AFIX 43
H10 7 0.164961 1.019017 1.099805 11.00000 -1.20000
AFIX 0
C11 1 0.125086 1.111064 1.041317 11.00000 0.06634 0.06351 =
0.11172 -0.02763 0.03123 0.00843
AFIX 43
H11 7 0.135117 1.154101 1.080319 11.00000 -1.20000
AFIX 0
C12 1 0.092218 1.128097 0.973026 11.00000 0.07577 0.04768 =
0.13618 -0.00959 0.03691 0.01668
AFIX 43
H12 7 0.079232 1.182828 0.965787 11.00000 -1.20000
AFIX 0
C13 1 0.077757 1.066586 0.914596 11.00000 0.05732 0.05690 =
0.09763 0.00354 0.02833 0.01367
AFIX 43
H13 7 0.055343 1.079801 0.868211 11.00000 -1.20000
AFIX 0
C14 1 0.096442 0.984326 0.924274 11.00000 0.03623 0.03790 =
0.08260 0.00406 0.02149 0.00824
C15 1 0.066095 0.925297 0.801297 11.00000 0.04318 0.04766 =
0.06737 0.02077 0.01715 0.01272
AFIX 43
H15 7 0.063038 0.981495 0.790202 11.00000 -1.20000
AFIX 0
C16 1 0.051183 0.859558 0.741971 11.00000 0.03756 0.06112 =
0.04895 0.01658 0.00819 0.01086
C17 1 0.009270 0.879215 0.673657 11.00000 0.05536 0.08182 =
0.07187 0.03360 0.01710 0.02847
AFIX 43
H17 7 -0.000419 0.935498 0.668840 11.00000 -1.20000
AFIX 0
C18 1 -0.017518 0.817712 0.614284 11.00000 0.06367 0.11242 =
0.04804 0.02712 0.00751 0.02883
AFIX 43
H18 7 -0.045488 0.832182 0.569474 11.00000 -1.20000
AFIX 0
C19 1 -0.003480 0.733848 0.620051 11.00000 0.05298 0.09852 =
0.03660 0.00509 0.00230 0.02166
AFIX 43
H19 7 -0.023402 0.691468 0.579504 11.00000 -1.20000
AFIX 0
C20 1 0.040127 0.713255 0.686072 11.00000 0.04464 0.06728 =
0.03873 0.00808 0.01435 0.01637
C21 1 0.071164 0.776165 0.748098 11.00000 0.02989 0.05859 =
0.03870 0.01219 0.01137 0.01448
C22 1 0.015687 0.562057 0.643182 11.00000 0.07521 0.08517 =
0.07983 -0.02275 0.01155 0.02088
AFIX 137
H22A 7 -0.051419 0.558089 0.627804 11.00000 -1.50000
H22B 7 0.027060 0.508668 0.661045 11.00000 -1.50000
H22C 7 0.042699 0.570812 0.603017 11.00000 -1.50000
AFIX 0
C23 1 0.475081 0.784149 1.051502 11.00000 0.05312 0.06800 =
0.05704 0.01930 0.00021 0.01034
AFIX 137
H23A 7 0.484594 0.725730 1.043467 11.00000 -1.50000
H23B 7 0.440399 0.786982 1.087426 11.00000 -1.50000
H23C 7 0.535503 0.824964 1.067926 11.00000 -1.50000
AFIX 0
C24 1 0.397595 0.884981 0.986826 11.00000 0.03475 0.04101 =
0.04340 0.00603 0.01009 0.00346
C25 1 0.414153 0.944274 1.047857 11.00000 0.04344 0.06031 =
0.04193 -0.00120 0.00734 0.00119
AFIX 43
H25 7 0.444029 0.930612 1.092474 11.00000 -1.20000
AFIX 0
C26 1 0.387582 1.022868 1.044253 11.00000 0.04901 0.04953 =
0.05600 -0.01133 0.01293 0.00121
AFIX 43
H26 7 0.398184 1.061925 1.085954 11.00000 -1.20000
AFIX 0
C27 1 0.345838 1.042596 0.979270 11.00000 0.04274 0.03976 =
0.07124 -0.00336 0.02062 0.00390
AFIX 43
H27 7 0.327616 1.095930 0.976923 11.00000 -1.20000
AFIX 0
C28 1 0.328734 0.985963 0.914991 11.00000 0.03147 0.03819 =
0.04596 0.00425 0.01060 0.00344
C29 1 0.352097 0.903407 0.918401 11.00000 0.03268 0.03470 =
0.04254 0.00355 0.01281 0.00256
C30 1 0.291675 1.019279 0.849751 11.00000 0.03946 0.03691 =
0.06418 0.01092 0.01896 0.00681
AFIX 43
H30 7 0.266885 1.068796 0.854294 11.00000 -1.20000
AFIX 0
C31 1 0.253059 1.026653 0.724224 11.00000 0.05169 0.05443 =
0.06162 0.02981 0.02444 0.02354
C32 1 0.244430 1.114161 0.727084 11.00000 0.10770 0.04738 =
0.08387 0.02926 0.03183 0.03358
AFIX 43
H32 7 0.263059 1.150890 0.770895 11.00000 -1.20000
AFIX 0
C33 1 0.207708 1.144607 0.663505 11.00000 0.13582 0.07688 =
0.10806 0.05766 0.05270 0.06133
AFIX 43
H33 7 0.199171 1.201854 0.665161 11.00000 -1.20000
AFIX 0
C34 1 0.184131 1.094494 0.599863 11.00000 0.10845 0.09236 =
0.08579 0.05779 0.03335 0.05284
AFIX 43
H34 7 0.160424 1.117472 0.557960 11.00000 -1.20000
AFIX 0
C35 1 0.194544 1.007772 0.595197 11.00000 0.09313 0.08415 =
0.06367 0.04575 0.02838 0.04324
AFIX 43
H35 7 0.178218 0.973188 0.550487 11.00000 -1.20000
AFIX 0
C36 1 0.229342 0.973879 0.657670 11.00000 0.05527 0.05706 =
0.06215 0.03169 0.02770 0.02322
C37 1 0.217456 0.828776 0.605430 11.00000 0.06038 0.08544 =
0.03688 0.02697 0.01572 0.02755
AFIX 43
H37 7 0.187041 0.843986 0.561608 11.00000 -1.20000
AFIX 0
C38 1 0.228429 0.739257 0.606497 11.00000 0.05597 0.06545 =
0.03722 0.01383 0.01692 0.02051
C39 1 0.204485 0.684129 0.540093 11.00000 0.06936 0.09070 =
0.03770 0.00949 0.01331 0.02975
AFIX 43
H39 7 0.186869 0.707709 0.497367 11.00000 -1.20000
AFIX 0
C40 1 0.206341 0.598213 0.536624 11.00000 0.06993 0.08865 =
0.03781 -0.00673 0.00768 0.02879
AFIX 43
H40 7 0.192775 0.564050 0.491976 11.00000 -1.20000
AFIX 0
C41 1 0.228401 0.561077 0.599429 11.00000 0.06506 0.05366 =
0.04930 -0.00432 0.01587 0.01899
AFIX 43
H41 7 0.228692 0.501644 0.597308 11.00000 -1.20000
AFIX 0
C42 1 0.250004 0.612693 0.665335 11.00000 0.04725 0.04848 =
0.04154 -0.00018 0.01557 0.01409
C43 1 0.251561 0.701889 0.670513 11.00000 0.03931 0.05663 =
0.03436 0.00075 0.01179 0.01380
C44 1 0.280691 0.495811 0.733136 11.00000 0.09692 0.04358 =
0.06276 0.00632 0.02742 0.02410
AFIX 137
H44A 7 0.223206 0.454953 0.706845 11.00000 -1.50000
H44B 7 0.297050 0.484402 0.782355 11.00000 -1.50000
H44C 7 0.330997 0.489241 0.711373 11.00000 -1.50000
AFIX 0
C45 1 0.589321 0.536465 0.776012 11.00000 0.13164 0.10593 =
0.05511 -0.01305 -0.00784 0.01651
AFIX 137
H45A 7 0.649368 0.568953 0.772167 11.00000 -1.50000
H45B 7 0.599395 0.491817 0.806499 11.00000 -1.50000
H45C 7 0.557541 0.575574 0.796525 11.00000 -1.50000
AFIX 0
C46 1 0.504154 0.547702 0.657234 11.00000 0.05384 0.06276 =
0.05845 0.00534 0.01636 0.01755
C47 1 0.527356 0.636801 0.663548 11.00000 0.06299 0.05696 =
0.07015 -0.00603 0.01650 0.00515
AFIX 43
H47 7 0.564642 0.669586 0.706952 11.00000 -1.20000
AFIX 0
C48 1 0.495152 0.678171 0.605065 11.00000 0.07549 0.04205 =
0.09754 -0.00022 0.03616 0.00322
AFIX 43
H48 7 0.510240 0.739215 0.609711 11.00000 -1.20000
AFIX 0
C49 1 0.442255 0.632077 0.541273 11.00000 0.06469 0.05209 =
0.08022 0.01882 0.02508 0.01181
AFIX 43
H49 7 0.424312 0.661682 0.502049 11.00000 -1.20000
AFIX 0
C50 1 0.413833 0.540212 0.533075 11.00000 0.04421 0.05287 =
0.06028 0.01473 0.02296 0.01307
C51 1 0.444768 0.496581 0.592511 11.00000 0.04719 0.05120 =
0.05305 0.00348 0.01093 0.01327
C52 1 0.358264 0.494898 0.462830 11.00000 0.05436 0.06501 =
0.05157 0.02136 0.01211 0.02446
AFIX 43
H52 7 0.353137 0.527637 0.424402 11.00000 -1.20000
AFIX 0
C53 1 0.265055 0.372495 0.379134 11.00000 0.04585 0.08305 =
0.04207 0.01403 0.00942 0.02170
C54 1 0.226542 0.417028 0.323090 11.00000 0.06289 0.08907 =
0.05416 0.02222 0.00907 0.02177
AFIX 43
H54 7 0.233575 0.477609 0.330856 11.00000 -1.20000
AFIX 0
C55 1 0.177888 0.370067 0.255996 11.00000 0.07901 0.12106 =
0.05284 0.02965 -0.00218 0.03528
AFIX 43
H55 7 0.152646 0.399081 0.218277 11.00000 -1.20000
AFIX 0
C56 1 0.167063 0.280382 0.245391 11.00000 0.06360 0.11819 =
0.04802 0.00036 -0.00660 0.01874
AFIX 43
H56 7 0.134811 0.249391 0.200079 11.00000 -1.20000
AFIX 0
C57 1 0.202787 0.235484 0.300181 11.00000 0.05634 0.09296 =
0.04842 0.00414 0.00626 0.02032
AFIX 43
H57 7 0.194193 0.174756 0.291954 11.00000 -1.20000
AFIX 0
C58 1 0.251381 0.280823 0.367342 11.00000 0.04351 0.06880 =
0.04002 0.00669 0.00770 0.01630
C59 1 0.307631 0.166246 0.423467 11.00000 0.06118 0.06685 =
0.04675 -0.00181 0.01099 0.01192
AFIX 43
H59 7 0.293979 0.135693 0.377321 11.00000 -1.20000
AFIX 0
C60 1 0.348904 0.123275 0.482342 11.00000 0.05913 0.06357 =
0.05363 0.00818 0.01699 0.02035
C61 1 0.352756 0.035794 0.465851 11.00000 0.08924 0.06737 =
0.07542 -0.00361 0.01592 0.02281
AFIX 43
H61 7 0.328044 0.008043 0.418543 11.00000 -1.20000
AFIX 0
C62 1 0.392366 -0.009490 0.518348 11.00000 0.10908 0.05532 =
0.10169 0.00500 0.02472 0.03020
AFIX 43
H62 7 0.393054 -0.068112 0.506915 11.00000 -1.20000
AFIX 0
C63 1 0.430967 0.031438 0.587662 11.00000 0.08078 0.06568 =
0.08885 0.02160 0.02260 0.02682
AFIX 43
H63 7 0.458519 0.000497 0.623031 11.00000 -1.20000
AFIX 0
C64 1 0.429626 0.116141 0.605450 11.00000 0.06016 0.05940 =
0.06231 0.01548 0.01486 0.02093
C65 1 0.387628 0.163465 0.552957 11.00000 0.05637 0.04950 =
0.05581 0.00996 0.01372 0.01282
C66 1 0.517320 0.126038 0.727898 11.00000 0.11126 0.08073 =
0.08519 0.02721 -0.01168 0.01739
AFIX 137
H66A 7 0.568086 0.106782 0.713258 11.00000 -1.50000
H66B 7 0.475697 0.076736 0.738696 11.00000 -1.50000
H66C 7 0.543044 0.169071 0.770132 11.00000 -1.50000
AFIX 0
C67 1 0.540845 0.908645 0.756174 11.00000 0.05860 0.07450 =
0.04297 0.01225 0.01811 0.02230
C68 1 -0.070942 0.673305 0.934742 11.00000 0.04485 0.05238 =
0.04894 0.00989 0.01913 0.00764
C69 1 0.129363 0.318756 0.570766 11.00000 0.06156 0.05302 =
0.04588 0.00699 0.00572 0.01108
C70 1 0.401125 0.329812 0.793153 11.00000 0.14345 0.06790 =
0.05277 0.01282 0.00391 0.05644
C71 1 0.681530 0.325864 0.659942 11.00000 0.09070 0.12064 =
0.04149 0.02535 0.00814 0.03320
C72 1 0.077995 0.534136 0.848371 11.00000 0.06595 0.04843 =
0.08623 0.01325 0.02494 0.01241
AFIX 43
H72 7 0.050243 0.575895 0.866761 11.00000 -1.20000
AFIX 0
C73 1 -0.046845 0.423764 0.869650 11.00000 0.09284 0.14059 =
0.23888 0.04543 0.08685 -0.01790
AFIX 137
H73A 7 -0.100897 0.435813 0.836673 11.00000 -1.50000
H73B 7 -0.038264 0.454793 0.916723 11.00000 -1.50000
H73C 7 -0.056955 0.361796 0.872247 11.00000 -1.50000
AFIX 0
C74 1 0.075751 0.384446 0.819914 11.00000 0.19208 0.05257 =
0.19112 0.00795 0.10198 0.00389
AFIX 137
H74A 7 0.030927 0.349165 0.778156 11.00000 -1.50000
H74B 7 0.089608 0.348478 0.857438 11.00000 -1.50000
H74C 7 0.133105 0.409386 0.807405 11.00000 -1.50000
AFIX 0
C75 1 0.478728 0.712211 0.863553 11.00000 0.04911 0.04205 =
0.06905 0.01034 0.01267 0.02027
AFIX 43
H75 7 0.478789 0.760361 0.838269 11.00000 -1.20000
AFIX 0
C76 1 0.648293 0.753632 0.892811 11.00000 0.04959 0.07124 =
0.22843 -0.03919 0.00990 0.01189
AFIX 137
H76A 7 0.684317 0.719490 0.871772 11.00000 -1.50000
H76B 7 0.684125 0.779774 0.940820 11.00000 -1.50000
H76C 7 0.634987 0.799007 0.863875 11.00000 -1.50000
AFIX 0
C77 1 0.566050 0.625534 0.937422 11.00000 0.11559 0.18891 =
0.06959 0.05388 0.03417 0.10235
AFIX 137
H77A 7 0.522273 0.573386 0.910329 11.00000 -1.50000
H77B 7 0.550116 0.639160 0.981892 11.00000 -1.50000
H77C 7 0.629328 0.616006 0.947788 11.00000 -1.50000
AFIX 0
HKLF 4
REM shelxt_a.res in P-1
REM R1 = 0.0625 for 11814 Fo > 4sig(Fo) and 0.1909 for all 30511 data
REM 1073 parameters refined using 0 restraints
END
WGHT 0.0862 0.0000
REM Instructions for potential hydrogen bonds
HTAB C1 S2_$1
HTAB C23 S4_$2
HTAB C45 N13
HTAB C77 S4_$2
REM Highest difference peak 0.850, deepest hole -1.289, 1-sigma level 0.093
Q1 1 0.6373 0.8692 0.7643 11.00000 0.05 0.85
Q2 1 0.1769 0.9818 0.8275 11.00000 0.05 0.83
Q3 1 0.4244 0.3920 0.8727 11.00000 0.05 0.75
Q4 1 0.7980 0.3414 0.6581 11.00000 0.05 0.75
Q5 1 0.4798 0.7681 0.6945 11.00000 0.05 0.72
;
_shelx_res_checksum 73363
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23 -2 -4-225.951 343.963 4
23 -2 -3 512.770 348.318 4
23 -1 -12 27.9776 318.873 4
23 -1 -11-19.7083 327.461 4
23 -1 -10-178.263 321.437 4
23 -1 -9 342.291 345.422 4
23 -1 -8 0.62843 306.164 4
23 -1 -7-215.433 332.841 4
23 -1 -6 319.994 368.954 4
23 -1 -5 1113.84 444.680 4
23 0 -11 104.646 362.187 4
23 0 -10-24.9865 312.692 4
23 0 -9-348.609 378.443 4
23 0 -8 45.4264 316.410 4
23 0 -7 488.063 386.663 4
23 0 -6 331.756 348.550 4
0 0 0 0.00 0.00 0
TITL Javier_NA_Senegal_YA4_2 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 14.898715 15.672529 19.233881 94.6101 103.8574 101.4734
ZERR 2.00 0.000743 0.000790 0.000973 0.0041 0.0043 0.0042
LATT 1
SFAC C H N O S Zn Y
UNIT 154.00 140.00 26.00 34.00 10.00 6.00 4.00
TREF
HKLF 4
END
)
_shelx_hkl_checksum 44470
;
_shelx_hkl_checksum 20243