#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:01:54 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710704
loop_
_publ_author_name
'Xing, Tian'
'Frese, Josef W. A.'
'Derbyshire, Max'
'Glenister, Mollie A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening
 polymerization studies.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01496c
_journal_year                    2022
_chemical_formula_moiety         'C96 H122 O12 Zn3, 7.5(C2 H3 N)'
_chemical_formula_sum            'C111 H144.5 N7.5 O12 Zn3'
_chemical_formula_weight         1971.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0808(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.65096(9)
_cell_length_b                   23.45772(11)
_cell_length_c                   25.30949(11)
_cell_measurement_reflns_used    95120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.32
_cell_measurement_theta_min      2.68
_cell_volume                     10691.77(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            220385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.446
_diffrn_reflns_theta_min         2.453
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4196
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         20336
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+6.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18518
_reflns_number_total             20336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01496c2.cif
_cod_data_source_block           1dot7andahalfMeCN
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C111 H144.50 N7.50 O12 Zn3'
_cod_database_code               7710704
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.80230(2) 0.31408(2) 0.67370(2) 0.03482(7) Uani 1 1 d . . . . .
Zn2 Zn 0.67922(2) 0.34930(2) 0.73653(2) 0.03546(7) Uani 1 1 d . . . . .
Zn3 Zn 0.54930(2) 0.37253(2) 0.79719(2) 0.03452(7) Uani 1 1 d . . . . .
O1 O 0.77686(7) 0.36712(6) 0.72650(5) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.85196(7) 0.25707(6) 0.74180(5) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.86282(8) 0.28730(6) 0.63087(6) 0.0400(3) Uani 1 1 d . . . . .
O4 O 0.77287(7) 0.38453(6) 0.61050(5) 0.0372(3) Uani 1 1 d . . . . .
O5 O 0.71227(8) 0.26786(6) 0.64540(6) 0.0433(3) Uani 1 1 d . . . . .
O6 O 0.62105(8) 0.31554(7) 0.66819(7) 0.0477(4) Uani 1 1 d . . . . .
O7 O 0.47565(7) 0.37338(6) 0.83550(6) 0.0388(3) Uani 1 1 d . . . . .
O8 O 0.63115(7) 0.40268(6) 0.87472(5) 0.0347(3) Uani 1 1 d . . . . .
O9 O 0.61598(7) 0.40675(6) 0.75635(5) 0.0346(3) Uani 1 1 d . . . . .
O10 O 0.46643(7) 0.36228(6) 0.71946(6) 0.0361(3) Uani 1 1 d . . . . .
O11 O 0.58109(8) 0.29247(6) 0.80589(6) 0.0433(3) Uani 1 1 d . . . . .
O12 O 0.69429(8) 0.28911(6) 0.79145(7) 0.0456(3) Uani 1 1 d . . . . .
C1 C 0.82117(10) 0.40854(8) 0.75756(8) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.81818(10) 0.46463(8) 0.73709(8) 0.0342(4) Uani 1 1 d . . . . .
C3 C 0.86229(11) 0.50585(8) 0.76861(9) 0.0371(4) Uani 1 1 d . . . . .
H3 H 0.860021 0.543630 0.754756 0.045 Uiso 1 1 calc R U . . .
C4 C 0.90981(11) 0.49456(9) 0.81962(9) 0.0405(5) Uani 1 1 d . . . . .
C5 C 0.91053(11) 0.43890(9) 0.83927(9) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.941691 0.430150 0.874422 0.045 Uiso 1 1 calc R U . . .
C6 C 0.86709(10) 0.39569(8) 0.80908(8) 0.0340(4) Uani 1 1 d . . . . .
C7 C 0.96117(13) 0.54183(10) 0.84956(11) 0.0520(6) Uani 1 1 d . . . . .
C8 C 1.01469(15) 0.55904(12) 0.81415(14) 0.0654(7) Uani 1 1 d . . . . .
H8A H 1.048806 0.588691 0.833130 0.098 Uiso 1 1 calc R U . . .
H8B H 0.985717 0.573649 0.778742 0.098 Uiso 1 1 calc R U . . .
H8C H 1.043187 0.525612 0.808300 0.098 Uiso 1 1 calc R U . . .
C9 C 1.00873(16) 0.52232(12) 0.90453(13) 0.0684(8) Uani 1 1 d . . . . .
H9A H 0.976782 0.512180 0.928307 0.103 Uiso 1 1 calc R U . . .
H9B H 1.042341 0.553180 0.921434 0.103 Uiso 1 1 calc R U . . .
H9C H 1.037875 0.488970 0.899453 0.103 Uiso 1 1 calc R U . . .
C10 C 0.91532(14) 0.59468(10) 0.85690(10) 0.0495(5) Uani 1 1 d . . . . .
H10A H 0.880589 0.584248 0.878443 0.074 Uiso 1 1 calc R U . . .
H10B H 0.887474 0.608676 0.820929 0.074 Uiso 1 1 calc R U . . .
H10C H 0.948793 0.624645 0.875991 0.074 Uiso 1 1 calc R U . . .
C11 C 0.87461(11) 0.33519(8) 0.83205(8) 0.0349(4) Uani 1 1 d . . . . .
H11A H 0.884382 0.336575 0.872391 0.042 Uiso 1 1 calc R U . . .
H11B H 0.827658 0.314122 0.817337 0.042 Uiso 1 1 calc R U . . .
C12 C 0.92545(11) 0.26896(8) 0.77069(8) 0.0339(4) Uani 1 1 d . . . . .
C13 C 0.93813(11) 0.30434(8) 0.81640(8) 0.0337(4) Uani 1 1 d . . . . .
C14 C 1.01149(11) 0.31489(8) 0.84508(8) 0.0364(4) Uani 1 1 d . . . . .
H14 H 1.021011 0.338249 0.876804 0.044 Uiso 1 1 calc R U . . .
C15 C 1.07157(11) 0.29209(9) 0.82854(8) 0.0380(4) Uani 1 1 d . . . . .
C16 C 1.05571(11) 0.25887(9) 0.78176(8) 0.0376(4) Uani 1 1 d . . . . .
H16 H 1.095828 0.243572 0.769627 0.045 Uiso 1 1 calc R U . . .
C17 C 0.98357(11) 0.24691(8) 0.75173(8) 0.0346(4) Uani 1 1 d . . . . .
C18 C 1.15170(12) 0.30494(10) 0.86124(9) 0.0452(5) Uani 1 1 d . . . . .
C19 C 1.20825(16) 0.2827(2) 0.83244(18) 0.1100(16) Uani 1 1 d . . . . .
H19A H 1.199108 0.300185 0.796116 0.165 Uiso 1 1 calc R U . . .
H19B H 1.203646 0.241226 0.828634 0.165 Uiso 1 1 calc R U . . .
H19C H 1.258423 0.292487 0.854029 0.165 Uiso 1 1 calc R U . . .
C20 C 1.1651(2) 0.27639(15) 0.91690(14) 0.0944(13) Uani 1 1 d . . . . .
H20A H 1.217638 0.279782 0.936455 0.142 Uiso 1 1 calc R U . . .
H20B H 1.151527 0.236007 0.911982 0.142 Uiso 1 1 calc R U . . .
H20C H 1.134617 0.294997 0.938136 0.142 Uiso 1 1 calc R U . . .
C21 C 1.16380(14) 0.36858(11) 0.86846(12) 0.0589(6) Uani 1 1 d . . . . .
H21A H 1.215617 0.376032 0.888008 0.088 Uiso 1 1 calc R U . . .
H21B H 1.130967 0.383920 0.889578 0.088 Uiso 1 1 calc R U . . .
H21C H 1.152655 0.386982 0.832484 0.088 Uiso 1 1 calc R U . . .
C22 C 0.97146(12) 0.21566(8) 0.69753(8) 0.0370(4) Uani 1 1 d . . . . .
H22A H 1.004477 0.181972 0.702094 0.044 Uiso 1 1 calc R U . . .
H22B H 0.919420 0.202258 0.685343 0.044 Uiso 1 1 calc R U . . .
C23 C 0.93152(11) 0.29135(8) 0.62501(8) 0.0353(4) Uani 1 1 d . . . . .
C24 C 0.98800(11) 0.25539(8) 0.65486(8) 0.0356(4) Uani 1 1 d . . . . .
C25 C 1.05922(11) 0.25905(9) 0.64750(8) 0.0371(4) Uani 1 1 d . . . . .
H25 H 1.096788 0.234588 0.668122 0.044 Uiso 1 1 calc R U . . .
C26 C 1.07737(11) 0.29738(9) 0.61089(8) 0.0382(4) Uani 1 1 d . . . . .
C27 C 1.02012(12) 0.33172(9) 0.58064(8) 0.0385(4) Uani 1 1 d . . . . .
H27 H 1.030754 0.357709 0.554897 0.046 Uiso 1 1 calc R U . . .
C28 C 0.94813(12) 0.32941(9) 0.58668(8) 0.0370(4) Uani 1 1 d . . . . .
C29 C 1.15624(12) 0.30119(10) 0.60300(9) 0.0445(5) Uani 1 1 d . . . . .
C30 C 1.15668(14) 0.27823(12) 0.54672(11) 0.0583(6) Uani 1 1 d . . . . .
H30A H 1.144103 0.237589 0.544686 0.087 Uiso 1 1 calc R U . . .
H30B H 1.206168 0.283356 0.540821 0.087 Uiso 1 1 calc R U . . .
H30C H 1.120058 0.299000 0.518494 0.087 Uiso 1 1 calc R U . . .
C31 C 1.18133(16) 0.36383(12) 0.60681(13) 0.0631(7) Uani 1 1 d . . . . .
H31A H 1.150058 0.385318 0.576163 0.095 Uiso 1 1 calc R U . . .
H31B H 1.233225 0.365931 0.605278 0.095 Uiso 1 1 calc R U . . .
H31C H 1.176684 0.380154 0.641403 0.095 Uiso 1 1 calc R U . . .
C32 C 1.21311(14) 0.26800(14) 0.64670(12) 0.0653(7) Uani 1 1 d . . . . .
H32A H 1.212568 0.282025 0.683070 0.098 Uiso 1 1 calc R U . . .
H32B H 1.262733 0.273362 0.641118 0.098 Uiso 1 1 calc R U . . .
H32C H 1.200438 0.227375 0.643894 0.098 Uiso 1 1 calc R U . . .
C33 C 0.88700(12) 0.36708(9) 0.55250(8) 0.0400(4) Uani 1 1 d . . . . .
H33A H 0.898802 0.376115 0.517494 0.048 Uiso 1 1 calc R U . . .
H33B H 0.839613 0.345689 0.543890 0.048 Uiso 1 1 calc R U . . .
C34 C 0.82359(11) 0.42870(8) 0.61035(8) 0.0359(4) Uani 1 1 d . . . . .
C35 C 0.87702(12) 0.42236(9) 0.58095(8) 0.0383(4) Uani 1 1 d . . . . .
C36 C 0.92408(12) 0.46850(9) 0.58023(9) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.960997 0.464716 0.560732 0.051 Uiso 1 1 calc R U . . .
C37 C 0.91938(12) 0.51961(9) 0.60670(9) 0.0436(5) Uani 1 1 d . . . . .
C38 C 0.86699(12) 0.52251(9) 0.63759(9) 0.0421(5) Uani 1 1 d . . . . .
H38 H 0.863684 0.556513 0.657206 0.050 Uiso 1 1 calc R U . . .
C39 C 0.81975(11) 0.47751(9) 0.64057(8) 0.0369(4) Uani 1 1 d . . . . .
C40 C 0.96994(14) 0.57055(10) 0.60441(11) 0.0523(6) Uani 1 1 d D U . . .
C41 C 1.0318(5) 0.5581(3) 0.5755(5) 0.084(2) Uani 0.500(9) 1 d D U P A 1
H41A H 1.062485 0.526395 0.593914 0.126 Uiso 0.500(9) 1 calc R U P A 1
H41B H 1.009286 0.548015 0.537198 0.126 Uiso 0.500(9) 1 calc R U P A 1
H41C H 1.062824 0.592126 0.577051 0.126 Uiso 0.500(9) 1 calc R U P A 1
C42 C 0.9212(5) 0.6192(4) 0.5774(5) 0.098(3) Uani 0.500(9) 1 d D U P A 1
H42A H 0.952132 0.652515 0.575329 0.146 Uiso 0.500(9) 1 calc R U P A 1
H42B H 0.893704 0.607976 0.540344 0.146 Uiso 0.500(9) 1 calc R U P A 1
H42C H 0.886081 0.628851 0.598835 0.146 Uiso 0.500(9) 1 calc R U P A 1
C43 C 1.0156(5) 0.5895(4) 0.6625(3) 0.081(2) Uani 0.500(9) 1 d D U P A 1
H43A H 1.047341 0.557981 0.680219 0.121 Uiso 0.500(9) 1 calc R U P A 1
H43B H 1.046540 0.622376 0.659193 0.121 Uiso 0.500(9) 1 calc R U P A 1
H43C H 0.981542 0.600032 0.684550 0.121 Uiso 0.500(9) 1 calc R U P A 1
C41X C 0.9885(5) 0.5710(3) 0.5490(2) 0.0659(17) Uani 0.500(9) 1 d D U P A 2
H41D H 0.942798 0.575810 0.519754 0.099 Uiso 0.500(9) 1 calc R U P A 2
H41E H 1.022455 0.602652 0.547939 0.099 Uiso 0.500(9) 1 calc R U P A 2
H41F H 1.012286 0.534916 0.543892 0.099 Uiso 0.500(9) 1 calc R U P A 2
C42X C 0.9342(5) 0.6276(3) 0.6133(5) 0.086(3) Uani 0.500(9) 1 d D U P A 2
H42D H 0.888797 0.633445 0.583879 0.129 Uiso 0.500(9) 1 calc R U P A 2
H42E H 0.921793 0.626907 0.648602 0.129 Uiso 0.500(9) 1 calc R U P A 2
H42F H 0.969054 0.658729 0.612971 0.129 Uiso 0.500(9) 1 calc R U P A 2
C43X C 1.0377(4) 0.5634(4) 0.6493(3) 0.0697(18) Uani 0.500(9) 1 d D U P A 2
H43D H 1.024564 0.563209 0.684353 0.105 Uiso 0.500(9) 1 calc R U P A 2
H43E H 1.061666 0.527257 0.644660 0.105 Uiso 0.500(9) 1 calc R U P A 2
H43F H 1.071835 0.594993 0.648706 0.105 Uiso 0.500(9) 1 calc R U P A 2
C44 C 0.77167(11) 0.47989(9) 0.68054(8) 0.0366(4) Uani 1 1 d . . . . .
H44A H 0.750935 0.518703 0.680863 0.044 Uiso 1 1 calc R U . . .
H44B H 0.729819 0.452772 0.669110 0.044 Uiso 1 1 calc R U . . .
C45 C 0.82250(13) 0.20576(9) 0.75987(10) 0.0448(5) Uani 1 1 d . . . . .
H45A H 0.853078 0.173079 0.755306 0.067 Uiso 1 1 calc R U . . .
H45B H 0.771371 0.199845 0.737999 0.067 Uiso 1 1 calc R U . . .
H45C H 0.823095 0.209574 0.798535 0.067 Uiso 1 1 calc R U . . .
C46 C 0.70497(13) 0.39006(12) 0.56828(10) 0.0539(6) Uani 1 1 d . . . . .
H46A H 0.677616 0.423520 0.575627 0.081 Uiso 1 1 calc R U . . .
H46B H 0.674626 0.355816 0.567567 0.081 Uiso 1 1 calc R U . . .
H46C H 0.716290 0.394606 0.532816 0.081 Uiso 1 1 calc R U . . .
C47 C 0.64500(12) 0.27703(9) 0.64199(9) 0.0400(4) Uani 1 1 d . . . . .
C48 C 0.58828(13) 0.23984(11) 0.60514(10) 0.0504(5) Uani 1 1 d . . . . .
H48A H 0.607601 0.226159 0.574943 0.076 Uiso 1 1 calc R U . . .
H48B H 0.542743 0.261775 0.590414 0.076 Uiso 1 1 calc R U . . .
H48C H 0.577327 0.207205 0.625932 0.076 Uiso 1 1 calc R U . . .
C49 C 0.42889(10) 0.41255(8) 0.84656(8) 0.0346(4) Uani 1 1 d . . . . .
C50 C 0.35797(11) 0.42072(9) 0.81090(8) 0.0359(4) Uani 1 1 d . . . . .
C51 C 0.31131(11) 0.46203(9) 0.82303(9) 0.0384(4) Uani 1 1 d . . . . .
H51 H 0.263775 0.467467 0.798442 0.046 Uiso 1 1 calc R U . . .
C52 C 0.33161(11) 0.49600(9) 0.87011(9) 0.0390(4) Uani 1 1 d . . . . .
C53 C 0.40046(11) 0.48506(9) 0.90618(8) 0.0380(4) Uani 1 1 d . . . . .
H53 H 0.414956 0.506353 0.939174 0.046 Uiso 1 1 calc R U . . .
C54 C 0.44894(11) 0.44387(9) 0.89557(8) 0.0353(4) Uani 1 1 d . . . . .
C55 C 0.28015(12) 0.54241(10) 0.88186(10) 0.0462(5) Uani 1 1 d D U . . .
C56 C 0.2157(4) 0.5559(4) 0.8311(3) 0.083(2) Uani 0.565(9) 1 d D U P B 1
H56A H 0.186507 0.521254 0.819336 0.125 Uiso 0.565(9) 1 calc R U P B 1
H56B H 0.183836 0.585355 0.840385 0.125 Uiso 0.565(9) 1 calc R U P B 1
H56C H 0.236006 0.569535 0.801345 0.125 Uiso 0.565(9) 1 calc R U P B 1
C57 C 0.2474(4) 0.5226(2) 0.9278(3) 0.0663(16) Uani 0.565(9) 1 d D U P B 1
H57A H 0.219061 0.487438 0.916760 0.100 Uiso 0.565(9) 1 calc R U P B 1
H57B H 0.287589 0.515341 0.960750 0.100 Uiso 0.565(9) 1 calc R U P B 1
H57C H 0.214471 0.552184 0.935536 0.100 Uiso 0.565(9) 1 calc R U P B 1
C58 C 0.3240(3) 0.5967(2) 0.8988(4) 0.0740(19) Uani 0.565(9) 1 d D U P B 1
H58A H 0.345058 0.609432 0.869173 0.111 Uiso 0.565(9) 1 calc R U P B 1
H58B H 0.291088 0.626349 0.906549 0.111 Uiso 0.565(9) 1 calc R U P B 1
H58C H 0.364206 0.589505 0.931762 0.111 Uiso 0.565(9) 1 calc R U P B 1
C56X C 0.2552(6) 0.5816(3) 0.8335(3) 0.066(2) Uani 0.435(9) 1 d D U P B 2
H56D H 0.298579 0.599585 0.825506 0.099 Uiso 0.435(9) 1 calc R U P B 2
H56E H 0.228085 0.559592 0.801587 0.099 Uiso 0.435(9) 1 calc R U P B 2
H56F H 0.222521 0.611044 0.841851 0.099 Uiso 0.435(9) 1 calc R U P B 2
C57X C 0.2128(4) 0.5141(3) 0.8947(4) 0.0565(19) Uani 0.435(9) 1 d D U P B 2
H57D H 0.229438 0.488631 0.926190 0.085 Uiso 0.435(9) 1 calc R U P B 2
H57E H 0.180077 0.543430 0.903127 0.085 Uiso 0.435(9) 1 calc R U P B 2
H57F H 0.185641 0.491977 0.862862 0.085 Uiso 0.435(9) 1 calc R U P B 2
C58X C 0.3173(4) 0.5787(3) 0.9328(3) 0.063(2) Uani 0.435(9) 1 d D U P B 2
H58D H 0.333890 0.553674 0.964689 0.095 Uiso 0.435(9) 1 calc R U P B 2
H58E H 0.360127 0.598957 0.926267 0.095 Uiso 0.435(9) 1 calc R U P B 2
H58F H 0.281416 0.606331 0.939720 0.095 Uiso 0.435(9) 1 calc R U P B 2
C59 C 0.52502(11) 0.43561(9) 0.93483(8) 0.0367(4) Uani 1 1 d . . . . .
H59A H 0.521895 0.442369 0.972776 0.055 Uiso 1 1 calc R U . . .
H59B H 0.541630 0.395839 0.932378 0.055 Uiso 1 1 calc R U . . .
C60 C 0.62850(10) 0.46002(8) 0.88957(8) 0.0327(4) Uani 1 1 d . . . . .
C61 C 0.58101(10) 0.47624(9) 0.92146(8) 0.0343(4) Uani 1 1 d . . . . .
C62 C 0.58211(11) 0.53321(9) 0.93724(8) 0.0391(4) Uani 1 1 d . . . . .
H62 H 0.550366 0.544823 0.959132 0.047 Uiso 1 1 calc R U . . .
C63 C 0.62773(12) 0.57396(9) 0.92236(8) 0.0392(4) Uani 1 1 d . . . . .
C64 C 0.67175(11) 0.55563(9) 0.88864(8) 0.0375(4) Uani 1 1 d . . . . .
H64 H 0.702534 0.582601 0.877102 0.045 Uiso 1 1 calc R U . . .
C65 C 0.67222(10) 0.49939(9) 0.87133(8) 0.0338(4) Uani 1 1 d . . . . .
C66 C 0.62959(14) 0.63556(10) 0.94188(10) 0.0510(5) Uani 1 1 d D U . . .
C67 C 0.5668(5) 0.6506(2) 0.9674(3) 0.0786(19) Uani 0.565(5) 1 d D U P C 1
H67A H 0.519543 0.637372 0.943455 0.118 Uiso 0.565(5) 1 calc R U P C 1
H67B H 0.575229 0.632065 1.003162 0.118 Uiso 0.565(5) 1 calc R U P C 1
H67C H 0.564979 0.692003 0.971892 0.118 Uiso 0.565(5) 1 calc R U P C 1
C68 C 0.7033(3) 0.6526(2) 0.9730(3) 0.087(2) Uani 0.565(5) 1 d D U P C 1
H68A H 0.739804 0.641128 0.953280 0.131 Uiso 0.565(5) 1 calc R U P C 1
H68B H 0.704855 0.694127 0.977673 0.131 Uiso 0.565(5) 1 calc R U P C 1
H68C H 0.715105 0.634189 1.008942 0.131 Uiso 0.565(5) 1 calc R U P C 1
C69 C 0.6109(3) 0.67637(17) 0.88691(18) 0.0511(11) Uani 0.565(5) 1 d D U P C 1
H69A H 0.561371 0.667037 0.863821 0.077 Uiso 0.565(5) 1 calc R U P C 1
H69B H 0.612125 0.716484 0.897916 0.077 Uiso 0.565(5) 1 calc R U P C 1
H69C H 0.647927 0.669818 0.866329 0.077 Uiso 0.565(5) 1 calc R U P C 1
C67X C 0.5557(3) 0.6571(3) 0.9362(3) 0.0607(19) Uani 0.435(5) 1 d D U P C 2
H67D H 0.526559 0.628856 0.950241 0.091 Uiso 0.435(5) 1 calc R U P C 2
H67E H 0.558282 0.692578 0.957124 0.091 Uiso 0.435(5) 1 calc R U P C 2
H67F H 0.531977 0.664573 0.897545 0.091 Uiso 0.435(5) 1 calc R U P C 2
C68X C 0.6681(3) 0.6302(2) 1.0088(2) 0.0520(15) Uani 0.435(5) 1 d D U P C 2
H68D H 0.718860 0.615658 1.015005 0.078 Uiso 0.435(5) 1 calc R U P C 2
H68E H 0.669300 0.667903 1.025748 0.078 Uiso 0.435(5) 1 calc R U P C 2
H68F H 0.638852 0.604045 1.024989 0.078 Uiso 0.435(5) 1 calc R U P C 2
C69X C 0.6827(4) 0.6718(2) 0.9231(3) 0.069(2) Uani 0.435(5) 1 d D U P C 2
H69D H 0.730464 0.652042 0.929315 0.103 Uiso 0.435(5) 1 calc R U P C 2
H69E H 0.663332 0.679772 0.883949 0.103 Uiso 0.435(5) 1 calc R U P C 2
H69F H 0.689636 0.707776 0.943528 0.103 Uiso 0.435(5) 1 calc R U P C 2
C70 C 0.71358(10) 0.48384(9) 0.82919(8) 0.0351(4) Uani 1 1 d . . . . .
H70A H 0.723211 0.442302 0.830240 0.042 Uiso 1 1 calc R U . . .
H70B H 0.761895 0.503937 0.837396 0.042 Uiso 1 1 calc R U . . .
C71 C 0.61879(10) 0.46259(8) 0.73927(8) 0.0334(4) Uani 1 1 d . . . . .
C72 C 0.66694(10) 0.50086(8) 0.77296(8) 0.0339(4) Uani 1 1 d . . . . .
C73 C 0.66883(11) 0.55733(9) 0.75585(9) 0.0365(4) Uani 1 1 d . . . . .
H73 H 0.701466 0.583369 0.779060 0.044 Uiso 1 1 calc R U . . .
C74 C 0.62483(11) 0.57674(9) 0.70625(9) 0.0393(4) Uani 1 1 d . . . . .
C75 C 0.57913(11) 0.53682(9) 0.67294(9) 0.0398(4) Uani 1 1 d . . . . .
H75 H 0.549543 0.548829 0.638249 0.048 Uiso 1 1 calc R U . . .
C76 C 0.57482(11) 0.48014(9) 0.68813(8) 0.0360(4) Uani 1 1 d . . . . .
C77 C 0.62581(13) 0.63909(10) 0.68817(10) 0.0471(5) Uani 1 1 d . . . . .
C78 C 0.67521(18) 0.67676(11) 0.73217(12) 0.0662(7) Uani 1 1 d . . . . .
H78A H 0.726628 0.663268 0.740005 0.099 Uiso 1 1 calc R U . . .
H78B H 0.658049 0.674944 0.765585 0.099 Uiso 1 1 calc R U . . .
H78C H 0.672612 0.716237 0.719123 0.099 Uiso 1 1 calc R U . . .
C79 C 0.65542(16) 0.64177(11) 0.63745(11) 0.0598(6) Uani 1 1 d . . . . .
H79A H 0.706638 0.627670 0.646524 0.090 Uiso 1 1 calc R U . . .
H79B H 0.654251 0.681302 0.624741 0.090 Uiso 1 1 calc R U . . .
H79C H 0.624409 0.618051 0.608502 0.090 Uiso 1 1 calc R U . . .
C80 C 0.54630(16) 0.66310(12) 0.67542(15) 0.0704(8) Uani 1 1 d . . . . .
H80A H 0.546842 0.703450 0.665490 0.106 Uiso 1 1 calc R U . . .
H80B H 0.527060 0.659272 0.707778 0.106 Uiso 1 1 calc R U . . .
H80C H 0.514389 0.641867 0.644879 0.106 Uiso 1 1 calc R U . . .
C81 C 0.52099(11) 0.43954(9) 0.65053(8) 0.0395(4) Uani 1 1 d . . . . .
H81A H 0.518266 0.448842 0.611901 0.059 Uiso 1 1 calc R U . . .
H81B H 0.539209 0.399905 0.657541 0.059 Uiso 1 1 calc R U . . .
C82 C 0.42093(11) 0.40840(8) 0.69662(8) 0.0352(4) Uani 1 1 d . . . . .
C83 C 0.44401(11) 0.44440(9) 0.66029(8) 0.0371(4) Uani 1 1 d . . . . .
C84 C 0.39669(12) 0.48809(9) 0.63559(8) 0.0407(4) Uani 1 1 d . . . . .
H84 H 0.411217 0.512189 0.610038 0.049 Uiso 1 1 calc R U . . .
C85 C 0.32851(12) 0.49762(9) 0.64716(8) 0.0401(4) Uani 1 1 d . . . . .
C86 C 0.30991(11) 0.46266(9) 0.68614(8) 0.0391(4) Uani 1 1 d . . . . .
H86 H 0.264510 0.469374 0.695507 0.047 Uiso 1 1 calc R U . . .
C87 C 0.35528(11) 0.41836(9) 0.71183(8) 0.0360(4) Uani 1 1 d . . . . .
C88 C 0.27496(13) 0.54481(10) 0.61895(10) 0.0483(5) Uani 1 1 d . . . . .
C89 C 0.31224(18) 0.58604(11) 0.58776(11) 0.0618(7) Uani 1 1 d . . . . .
H89A H 0.327364 0.565405 0.558762 0.093 Uiso 1 1 calc R U . . .
H89B H 0.356063 0.602873 0.613001 0.093 Uiso 1 1 calc R U . . .
H89C H 0.277230 0.616314 0.571495 0.093 Uiso 1 1 calc R U . . .
C90 C 0.2084(2) 0.51685(13) 0.57862(16) 0.0934(13) Uani 1 1 d . . . . .
H90A H 0.172106 0.546205 0.562090 0.140 Uiso 1 1 calc R U . . .
H90B H 0.185287 0.489241 0.598125 0.140 Uiso 1 1 calc R U . . .
H90C H 0.225373 0.497255 0.549870 0.140 Uiso 1 1 calc R U . . .
C91 C 0.24698(14) 0.57869(11) 0.66139(11) 0.0542(6) Uani 1 1 d . . . . .
H91A H 0.289439 0.594101 0.689089 0.081 Uiso 1 1 calc R U . . .
H91B H 0.218172 0.553531 0.679003 0.081 Uiso 1 1 calc R U . . .
H91C H 0.215424 0.610116 0.643208 0.081 Uiso 1 1 calc R U . . .
C92 C 0.33508(11) 0.38643(9) 0.75825(8) 0.0375(4) Uani 1 1 d . . . . .
H92A H 0.280855 0.379560 0.748757 0.056 Uiso 1 1 calc R U . . .
H92B H 0.360476 0.349001 0.763550 0.056 Uiso 1 1 calc R U . . .
C93 C 0.68540(13) 0.37028(10) 0.91428(10) 0.0493(5) Uani 1 1 d . . . . .
H93A H 0.735384 0.381054 0.912272 0.074 Uiso 1 1 calc R U . . .
H93B H 0.677628 0.329509 0.906390 0.074 Uiso 1 1 calc R U . . .
H93C H 0.680064 0.378234 0.951081 0.074 Uiso 1 1 calc R U . . .
C94 C 0.44721(13) 0.30962(9) 0.68967(10) 0.0455(5) Uani 1 1 d . . . . .
H94A H 0.397550 0.297561 0.691362 0.068 Uiso 1 1 calc R U . . .
H94B H 0.483429 0.280135 0.706010 0.068 Uiso 1 1 calc R U . . .
H94C H 0.447598 0.315401 0.651394 0.068 Uiso 1 1 calc R U . . .
C95 C 0.64335(12) 0.26927(9) 0.81061(9) 0.0418(5) Uani 1 1 d . . . . .
C96 C 0.65813(14) 0.21435(10) 0.84122(12) 0.0561(6) Uani 1 1 d . . . . .
H96A H 0.631755 0.213986 0.870028 0.084 Uiso 1 1 calc R U . . .
H96B H 0.711580 0.210403 0.857746 0.084 Uiso 1 1 calc R U . . .
H96C H 0.640762 0.182580 0.815990 0.084 Uiso 1 1 calc R U . . .
N1 N 0.4243(2) 0.64883(14) 0.78509(13) 0.1031(11) Uani 1 1 d . . . . .
C97 C 0.44508(16) 0.60287(13) 0.78524(11) 0.0600(6) Uani 1 1 d . . . . .
C98 C 0.47053(13) 0.54507(11) 0.78574(10) 0.0506(5) Uani 1 1 d . . . . .
H98A H 0.444876 0.521365 0.806956 0.076 Uiso 1 1 calc R U . . .
H98B H 0.524160 0.543677 0.802459 0.076 Uiso 1 1 calc R U . . .
H98C H 0.459927 0.530719 0.748131 0.076 Uiso 1 1 calc R U . . .
N2 N 1.13271(13) 0.44772(14) 0.72173(11) 0.0806(8) Uani 1 1 d . . . . .
C99 C 1.07632(13) 0.42967(11) 0.72112(9) 0.0475(5) Uani 1 1 d . . . . .
C100 C 1.00411(12) 0.40707(10) 0.72078(10) 0.0451(5) Uani 1 1 d . . . . .
H10D H 0.999901 0.403801 0.758456 0.068 Uiso 1 1 calc R U . . .
H10E H 0.998041 0.369345 0.703542 0.068 Uiso 1 1 calc R U . . .
H10F H 0.965423 0.432732 0.700103 0.068 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Zn1 O5 101.00(6) . . ?
O3 Zn1 O1 153.49(6) . . ?
O5 Zn1 O1 105.12(6) . . ?
O3 Zn1 O2 93.20(6) . . ?
O5 Zn1 O2 95.51(6) . . ?
O1 Zn1 O2 88.79(5) . . ?
O3 Zn1 O4 84.70(6) . . ?
O5 Zn1 O4 96.76(6) . . ?
O1 Zn1 O4 87.79(5) . . ?
O2 Zn1 O4 167.73(5) . . ?
O9 Zn2 O1 122.43(6) . . ?
O9 Zn2 O12 107.65(6) . . ?
O1 Zn2 O12 106.38(6) . . ?
O9 Zn2 O6 105.99(6) . . ?
O1 Zn2 O6 107.10(6) . . ?
O12 Zn2 O6 106.34(7) . . ?
O7 Zn3 O11 101.09(6) . . ?
O7 Zn3 O9 155.27(6) . . ?
O11 Zn3 O9 103.51(6) . . ?
O7 Zn3 O10 91.44(6) . . ?
O11 Zn3 O10 96.79(6) . . ?
O9 Zn3 O10 88.16(5) . . ?
O7 Zn3 O8 88.16(6) . . ?
O11 Zn3 O8 94.92(6) . . ?
O9 Zn3 O8 87.27(5) . . ?
O10 Zn3 O8 168.13(5) . . ?
C1 O1 Zn2 121.20(11) . . ?
C1 O1 Zn1 128.00(11) . . ?
Zn2 O1 Zn1 110.54(6) . . ?
C12 O2 C45 113.62(15) . . ?
C12 O2 Zn1 116.41(11) . . ?
C45 O2 Zn1 129.81(13) . . ?
C23 O3 Zn1 141.82(13) . . ?
C34 O4 C46 113.34(16) . . ?
C34 O4 Zn1 120.04(11) . . ?
C46 O4 Zn1 126.62(13) . . ?
C47 O5 Zn1 132.36(14) . . ?
C47 O6 Zn2 124.14(14) . . ?
C49 O7 Zn3 135.73(13) . . ?
C60 O8 C93 112.80(15) . . ?
C60 O8 Zn3 118.01(11) . . ?
C93 O8 Zn3 129.11(13) . . ?
C71 O9 Zn2 120.08(11) . . ?
C71 O9 Zn3 128.74(11) . . ?
Zn2 O9 Zn3 111.07(6) . . ?
C82 O10 C94 113.79(15) . . ?
C82 O10 Zn3 119.89(11) . . ?
C94 O10 Zn3 126.05(13) . . ?
C95 O11 Zn3 131.87(14) . . ?
C95 O12 Zn2 123.88(14) . . ?
O1 C1 C6 120.75(17) . . ?
O1 C1 C2 119.13(17) . . ?
C6 C1 C2 120.10(18) . . ?
C3 C2 C1 118.72(18) . . ?
C3 C2 C44 119.36(18) . . ?
C1 C2 C44 121.82(18) . . ?
C2 C3 C4 122.96(19) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.01(19) . . ?
C3 C4 C7 119.2(2) . . ?
C5 C4 C7 123.7(2) . . ?
C6 C5 C4 122.30(19) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C1 C6 C5 118.88(18) . . ?
C1 C6 C11 122.05(18) . . ?
C5 C6 C11 118.98(18) . . ?
C9 C7 C4 112.2(2) . . ?
C9 C7 C10 110.0(2) . . ?
C4 C7 C10 110.25(19) . . ?
C9 C7 C8 107.3(2) . . ?
C4 C7 C8 108.4(2) . . ?
C10 C7 C8 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.06(15) . . ?
C13 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C13 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C17 121.85(18) . . ?
C13 C12 O2 118.87(17) . . ?
C17 C12 O2 119.23(17) . . ?
C12 C13 C14 118.01(18) . . ?
C12 C13 C11 121.50(18) . . ?
C14 C13 C11 120.26(17) . . ?
C13 C14 C15 122.01(19) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 117.47(19) . . ?
C16 C15 C18 122.16(19) . . ?
C14 C15 C18 120.36(19) . . ?
C15 C16 C17 122.83(19) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C12 117.73(18) . . ?
C16 C17 C22 119.08(18) . . ?
C12 C17 C22 122.92(18) . . ?
C21 C18 C20 109.8(2) . . ?
C21 C18 C19 107.2(3) . . ?
C20 C18 C19 109.0(3) . . ?
C21 C18 C15 110.59(18) . . ?
C20 C18 C15 108.3(2) . . ?
C19 C18 C15 111.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 109.65(16) . . ?
C24 C22 H22A 109.7 . . ?
C17 C22 H22A 109.7 . . ?
C24 C22 H22B 109.7 . . ?
C17 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O3 C23 C24 120.38(18) . . ?
O3 C23 C28 120.77(18) . . ?
C24 C23 C28 118.75(18) . . ?
C25 C24 C23 119.94(18) . . ?
C25 C24 C22 120.75(18) . . ?
C23 C24 C22 119.20(18) . . ?
C24 C25 C26 122.29(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 116.94(19) . . ?
C25 C26 C29 121.98(19) . . ?
C27 C26 C29 121.07(19) . . ?
C28 C27 C26 122.64(19) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C23 119.41(18) . . ?
C27 C28 C33 121.11(18) . . ?
C23 C28 C33 119.48(18) . . ?
C30 C29 C32 108.9(2) . . ?
C30 C29 C31 108.7(2) . . ?
C32 C29 C31 107.4(2) . . ?
C30 C29 C26 109.80(19) . . ?
C32 C29 C26 112.52(19) . . ?
C31 C29 C26 109.46(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 113.12(17) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C39 C34 C35 121.78(19) . . ?
C39 C34 O4 118.41(17) . . ?
C35 C34 O4 119.80(18) . . ?
C36 C35 C34 117.50(19) . . ?
C36 C35 C33 120.07(18) . . ?
C34 C35 C33 122.39(19) . . ?
C37 C36 C35 123.01(19) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 116.8(2) . . ?
C36 C37 C40 122.61(19) . . ?
C38 C37 C40 120.5(2) . . ?
C39 C38 C37 122.5(2) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C34 C39 C38 118.17(18) . . ?
C34 C39 C44 121.43(18) . . ?
C38 C39 C44 120.08(18) . . ?
C43X C40 C41X 110.8(4) . . ?
C43X C40 C37 107.2(3) . . ?
C42 C40 C37 107.7(4) . . ?
C41X C40 C37 109.2(3) . . ?
C43X C40 C42X 107.7(7) . . ?
C41X C40 C42X 109.8(6) . . ?
C37 C40 C42X 112.2(3) . . ?
C42 C40 C41 111.3(7) . . ?
C37 C40 C41 114.4(3) . . ?
C42 C40 C43 109.2(7) . . ?
C37 C40 C43 112.1(3) . . ?
C41 C40 C43 102.0(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C2 C44 C39 109.24(16) . . ?
C2 C44 H44A 109.8 . . ?
C39 C44 H44A 109.8 . . ?
C2 C44 H44B 109.8 . . ?
C39 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 124.63(19) . . ?
O5 C47 C48 118.42(19) . . ?
O6 C47 C48 116.95(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O7 C49 C54 120.16(18) . . ?
O7 C49 C50 120.78(18) . . ?
C54 C49 C50 118.98(18) . . ?
C51 C50 C49 119.45(19) . . ?
C51 C50 C92 120.92(18) . . ?
C49 C50 C92 119.55(18) . . ?
C50 C51 C52 122.58(19) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C53 C52 C51 116.86(19) . . ?
C53 C52 C55 121.45(19) . . ?
C51 C52 C55 121.69(19) . . ?
C52 C53 C54 122.31(19) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C49 119.63(18) . . ?
C53 C54 C59 120.28(18) . . ?
C49 C54 C59 119.97(17) . . ?
C58 C55 C57 109.6(4) . . ?
C56X C55 C57X 109.9(5) . . ?
C56X C55 C52 110.7(3) . . ?
C58 C55 C52 109.5(3) . . ?
C57 C55 C52 109.2(3) . . ?
C57X C55 C52 108.9(3) . . ?
C58 C55 C56 108.0(5) . . ?
C57 C55 C56 108.6(4) . . ?
C52 C55 C56 112.0(3) . . ?
C56X C55 C58X 108.6(5) . . ?
C57X C55 C58X 106.1(4) . . ?
C52 C55 C58X 112.6(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56X H56D 109.5 . . ?
C55 C56X H56E 109.5 . . ?
H56D C56X H56E 109.5 . . ?
C55 C56X H56F 109.5 . . ?
H56D C56X H56F 109.5 . . ?
H56E C56X H56F 109.5 . . ?
C55 C57X H57D 109.5 . . ?
C55 C57X H57E 109.5 . . ?
H57D C57X H57E 109.5 . . ?
C55 C57X H57F 109.5 . . ?
H57D C57X H57F 109.5 . . ?
H57E C57X H57F 109.5 . . ?
C55 C58X H58D 109.5 . . ?
C55 C58X H58E 109.5 . . ?
H58D C58X H58E 109.5 . . ?
C55 C58X H58F 109.5 . . ?
H58D C58X H58F 109.5 . . ?
H58E C58X H58F 109.5 . . ?
C61 C59 C54 110.76(16) . . ?
C61 C59 H59A 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C61 C59 H59B 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C65 C60 C61 121.75(18) . . ?
C65 C60 O8 119.01(16) . . ?
C61 C60 O8 119.23(17) . . ?
C62 C61 C60 117.55(18) . . ?
C62 C61 C59 119.93(17) . . ?
C60 C61 C59 122.32(18) . . ?
C61 C62 C63 122.98(18) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 116.78(19) . . ?
C62 C63 C66 121.74(18) . . ?
C64 C63 C66 121.48(19) . . ?
C65 C64 C63 122.50(19) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
C60 C65 C64 118.29(17) . . ?
C60 C65 C70 121.66(18) . . ?
C64 C65 C70 119.76(17) . . ?
C67X C66 C69X 118.1(5) . . ?
C68 C66 C67 115.6(5) . . ?
C67X C66 C63 111.1(3) . . ?
C68 C66 C63 112.1(3) . . ?
C69X C66 C63 113.7(3) . . ?
C67 C66 C63 113.7(3) . . ?
C68 C66 C69 105.1(4) . . ?
C67 C66 C69 101.9(3) . . ?
C63 C66 C69 107.1(2) . . ?
C67X C66 C68X 106.0(4) . . ?
C69X C66 C68X 102.9(4) . . ?
C63 C66 C68X 103.1(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C67X H67D 109.5 . . ?
C66 C67X H67E 109.5 . . ?
H67D C67X H67E 109.5 . . ?
C66 C67X H67F 109.5 . . ?
H67D C67X H67F 109.5 . . ?
H67E C67X H67F 109.5 . . ?
C66 C68X H68D 109.5 . . ?
C66 C68X H68E 109.5 . . ?
H68D C68X H68E 109.5 . . ?
C66 C68X H68F 109.5 . . ?
H68D C68X H68F 109.5 . . ?
H68E C68X H68F 109.5 . . ?
C66 C69X H69D 109.5 . . ?
C66 C69X H69E 109.5 . . ?
H69D C69X H69E 109.5 . . ?
C66 C69X H69F 109.5 . . ?
H69D C69X H69F 109.5 . . ?
H69E C69X H69F 109.5 . . ?
C65 C70 C72 108.96(15) . . ?
C65 C70 H70A 109.9 . . ?
C72 C70 H70A 109.9 . . ?
C65 C70 H70B 109.9 . . ?
C72 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
O9 C71 C72 119.28(17) . . ?
O9 C71 C76 120.37(18) . . ?
C72 C71 C76 120.33(18) . . ?
C71 C72 C73 119.06(19) . . ?
C71 C72 C70 121.74(18) . . ?
C73 C72 C70 119.09(18) . . ?
C74 C73 C72 122.4(2) . . ?
C74 C73 H73 118.8 . . ?
C72 C73 H73 118.8 . . ?
C73 C74 C75 116.89(19) . . ?
C73 C74 C77 122.2(2) . . ?
C75 C74 C77 120.9(2) . . ?
C76 C75 C74 123.0(2) . . ?
C76 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C75 C76 C71 118.27(19) . . ?
C75 C76 C81 120.01(19) . . ?
C71 C76 C81 121.68(18) . . ?
C79 C77 C78 107.9(2) . . ?
C79 C77 C74 108.99(19) . . ?
C78 C77 C74 112.7(2) . . ?
C79 C77 C80 110.4(2) . . ?
C78 C77 C80 107.8(2) . . ?
C74 C77 C80 109.01(19) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C76 110.34(16) . . ?
C83 C81 H81A 109.6 . . ?
C76 C81 H81A 109.6 . . ?
C83 C81 H81B 109.6 . . ?
C76 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C87 C82 C83 121.56(19) . . ?
C87 C82 O10 119.69(18) . . ?
C83 C82 O10 118.72(17) . . ?
C84 C83 C82 118.26(19) . . ?
C84 C83 C81 119.82(19) . . ?
C82 C83 C81 121.77(18) . . ?
C83 C84 C85 122.0(2) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 117.54(19) . . ?
C86 C85 C88 120.1(2) . . ?
C84 C85 C88 122.4(2) . . ?
C87 C86 C85 122.50(19) . . ?
C87 C86 H86 118.7 . . ?
C85 C86 H86 118.7 . . ?
C86 C87 C82 117.85(19) . . ?
C86 C87 C92 119.10(18) . . ?
C82 C87 C92 122.83(18) . . ?
C89 C88 C91 108.54(19) . . ?
C89 C88 C90 109.0(2) . . ?
C91 C88 C90 108.9(2) . . ?
C89 C88 C85 111.6(2) . . ?
C91 C88 C85 110.28(19) . . ?
C90 C88 C85 108.5(2) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C50 C92 C87 110.31(16) . . ?
C50 C92 H92A 109.6 . . ?
C87 C92 H92A 109.6 . . ?
C50 C92 H92B 109.6 . . ?
C87 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
O8 C93 H93A 109.5 . . ?
O8 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O8 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O10 C94 H94A 109.5 . . ?
O10 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O10 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O11 C95 O12 124.9(2) . . ?
O11 C95 C96 117.62(19) . . ?
O12 C95 C96 117.52(19) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C97 C98 179.3(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N2 C99 C100 179.3(3) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
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
Zn1 O3 1.8656(14) . ?
Zn1 O5 1.9705(15) . ?
Zn1 O1 1.9721(13) . ?
Zn1 O2 2.1879(13) . ?
Zn1 O4 2.2657(14) . ?
Zn2 O9 1.9407(13) . ?
Zn2 O1 1.9484(13) . ?
Zn2 O12 1.9498(15) . ?
Zn2 O6 1.9545(16) . ?
Zn3 O7 1.8764(13) . ?
Zn3 O11 1.9645(15) . ?
Zn3 O9 1.9819(13) . ?
Zn3 O10 2.1760(14) . ?
Zn3 O8 2.2633(14) . ?
O1 C1 1.381(2) . ?
O2 C12 1.403(2) . ?
O2 C45 1.446(2) . ?
O3 C23 1.331(2) . ?
O4 C34 1.404(2) . ?
O4 C46 1.435(3) . ?
O5 C47 1.253(3) . ?
O6 C47 1.269(3) . ?
O7 C49 1.345(2) . ?
O8 C60 1.401(2) . ?
O8 C93 1.441(3) . ?
O9 C71 1.385(2) . ?
O10 C82 1.403(2) . ?
O10 C94 1.443(2) . ?
O11 C95 1.260(3) . ?
O12 C95 1.262(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.410(3) . ?
C2 C3 1.381(3) . ?
C2 C44 1.511(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 C7 1.531(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.526(3) . ?
C7 C9 1.513(4) . ?
C7 C10 1.545(3) . ?
C7 C8 1.558(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.526(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(3) . ?
C12 C17 1.394(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 C18 1.538(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.520(3) . ?
C18 C21 1.514(3) . ?
C18 C20 1.521(4) . ?
C18 C19 1.522(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.518(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.406(3) . ?
C23 C28 1.411(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C29 1.538(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.522(3) . ?
C29 C30 1.525(3) . ?
C29 C32 1.531(4) . ?
C29 C31 1.537(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.389(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.397(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(3) . ?
C37 C40 1.532(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.518(3) . ?
C40 C43X 1.472(7) . ?
C40 C42 1.509(7) . ?
C40 C41X 1.529(6) . ?
C40 C42X 1.537(6) . ?
C40 C41 1.546(6) . ?
C40 C43 1.559(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.496(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.406(3) . ?
C49 C50 1.407(3) . ?
C50 C51 1.389(3) . ?
C50 C92 1.519(3) . ?
C51 C52 1.401(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 C55 1.531(3) . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 C59 1.518(3) . ?
C55 C56X 1.505(6) . ?
C55 C58 1.514(5) . ?
C55 C57 1.520(5) . ?
C55 C57X 1.529(6) . ?
C55 C56 1.547(6) . ?
C55 C58X 1.550(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56X H56D 0.9800 . ?
C56X H56E 0.9800 . ?
C56X H56F 0.9800 . ?
C57X H57D 0.9800 . ?
C57X H57E 0.9800 . ?
C57X H57F 0.9800 . ?
C58X H58D 0.9800 . ?
C58X H58E 0.9800 . ?
C58X H58F 0.9800 . ?
C59 C61 1.516(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.388(3) . ?
C60 C61 1.398(3) . ?
C61 C62 1.393(3) . ?
C62 C63 1.395(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.397(3) . ?
C63 C66 1.524(3) . ?
C64 C65 1.391(3) . ?
C64 H64 0.9500 . ?
C65 C70 1.514(3) . ?
C66 C67X 1.440(6) . ?
C66 C68 1.452(6) . ?
C66 C69X 1.475(6) . ?
C66 C67 1.519(6) . ?
C66 C69 1.650(5) . ?
C66 C68X 1.663(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67X H67D 0.9800 . ?
C67X H67E 0.9800 . ?
C67X H67F 0.9800 . ?
C68X H68D 0.9800 . ?
C68X H68E 0.9800 . ?
C68X H68F 0.9800 . ?
C69X H69D 0.9800 . ?
C69X H69E 0.9800 . ?
C69X H69F 0.9800 . ?
C70 C72 1.516(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.393(3) . ?
C71 C76 1.402(3) . ?
C72 C73 1.397(3) . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(3) . ?
C74 C77 1.534(3) . ?
C75 C76 1.392(3) . ?
C75 H75 0.9500 . ?
C76 C81 1.524(3) . ?
C77 C79 1.525(3) . ?
C77 C78 1.528(4) . ?
C77 C80 1.540(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.523(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.395(3) . ?
C82 C83 1.396(3) . ?
C83 C84 1.390(3) . ?
C84 C85 1.395(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(3) . ?
C85 C88 1.537(3) . ?
C86 C87 1.390(3) . ?
C86 H86 0.9500 . ?
C87 C92 1.521(3) . ?
C88 C89 1.525(4) . ?
C88 C91 1.533(3) . ?
C88 C90 1.534(4) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.492(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.146(4) . ?
C97 C98 1.435(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N2 C99 1.130(3) . ?
C99 C100 1.445(3) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
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
_geom_hbond_publ_flag
C48 H48C N1 0.98 2.64 3.559(4) 155.8 2_646 yes
C96 H96C N1 0.98 2.65 3.519(4) 147.8 2_646 yes
C11 H11B O12 0.99 2.47 3.426(3) 161.6 . yes
C81 H81B O6 0.99 2.47 3.422(3) 161.0 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O3 C23 -173.6(2) . . . . ?
O1 Zn1 O3 C23 16.3(3) . . . . ?
O2 Zn1 O3 C23 -77.4(2) . . . . ?
O4 Zn1 O3 C23 90.5(2) . . . . ?
O11 Zn3 O7 C49 -178.90(18) . . . . ?
O9 Zn3 O7 C49 7.0(3) . . . . ?
O10 Zn3 O7 C49 -81.69(18) . . . . ?
O8 Zn3 O7 C49 86.44(18) . . . . ?
Zn2 O1 C1 C6 84.87(19) . . . . ?
Zn1 O1 C1 C6 -88.74(19) . . . . ?
Zn2 O1 C1 C2 -93.60(17) . . . . ?
Zn1 O1 C1 C2 92.80(18) . . . . ?
O1 C1 C2 C3 179.54(16) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
O1 C1 C2 C44 -4.1(3) . . . . ?
C6 C1 C2 C44 177.39(16) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C44 C2 C3 C4 -176.21(18) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C7 175.11(19) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C7 C4 C5 C6 -175.0(2) . . . . ?
O1 C1 C6 C5 -179.52(16) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
O1 C1 C6 C11 4.1(3) . . . . ?
C2 C1 C6 C11 -177.48(16) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C11 176.34(18) . . . . ?
C3 C4 C7 C9 179.7(2) . . . . ?
C5 C4 C7 C9 -4.0(3) . . . . ?
C3 C4 C7 C10 56.7(3) . . . . ?
C5 C4 C7 C10 -127.0(2) . . . . ?
C3 C4 C7 C8 -62.0(3) . . . . ?
C5 C4 C7 C8 114.3(2) . . . . ?
C1 C6 C11 C13 90.5(2) . . . . ?
C5 C6 C11 C13 -85.9(2) . . . . ?
C45 O2 C12 C13 -92.6(2) . . . . ?
Zn1 O2 C12 C13 91.53(17) . . . . ?
C45 O2 C12 C17 89.8(2) . . . . ?
Zn1 O2 C12 C17 -86.05(18) . . . . ?
C17 C12 C13 C14 -3.5(3) . . . . ?
O2 C12 C13 C14 178.96(16) . . . . ?
C17 C12 C13 C11 171.00(17) . . . . ?
O2 C12 C13 C11 -6.5(3) . . . . ?
C6 C11 C13 C12 -95.7(2) . . . . ?
C6 C11 C13 C14 78.7(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C11 C13 C14 C15 -173.23(18) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C13 C14 C15 C18 179.80(18) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C18 C15 C16 C17 -179.95(19) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C15 C16 C17 C22 173.21(18) . . . . ?
C13 C12 C17 C16 3.4(3) . . . . ?
O2 C12 C17 C16 -179.13(16) . . . . ?
C13 C12 C17 C22 -170.64(17) . . . . ?
O2 C12 C17 C22 6.9(3) . . . . ?
C16 C15 C18 C21 125.8(2) . . . . ?
C14 C15 C18 C21 -53.1(3) . . . . ?
C16 C15 C18 C20 -113.8(3) . . . . ?
C14 C15 C18 C20 67.3(3) . . . . ?
C16 C15 C18 C19 6.4(4) . . . . ?
C14 C15 C18 C19 -172.5(3) . . . . ?
C16 C17 C22 C24 -72.7(2) . . . . ?
C12 C17 C22 C24 101.3(2) . . . . ?
Zn1 O3 C23 C24 87.2(3) . . . . ?
Zn1 O3 C23 C28 -96.3(2) . . . . ?
O3 C23 C24 C25 178.50(18) . . . . ?
C28 C23 C24 C25 2.0(3) . . . . ?
O3 C23 C24 C22 -5.5(3) . . . . ?
C28 C23 C24 C22 178.00(17) . . . . ?
C17 C22 C24 C25 89.7(2) . . . . ?
C17 C22 C24 C23 -86.2(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C22 C24 C25 C26 -176.29(18) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C25 C26 C29 179.98(19) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C29 C26 C27 C28 179.97(19) . . . . ?
C26 C27 C28 C23 0.5(3) . . . . ?
C26 C27 C28 C33 -179.32(19) . . . . ?
O3 C23 C28 C27 -178.54(18) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
O3 C23 C28 C33 1.2(3) . . . . ?
C24 C23 C28 C33 177.74(18) . . . . ?
C25 C26 C29 C30 110.1(2) . . . . ?
C27 C26 C29 C30 -68.6(3) . . . . ?
C25 C26 C29 C32 -11.3(3) . . . . ?
C27 C26 C29 C32 169.9(2) . . . . ?
C25 C26 C29 C31 -130.6(2) . . . . ?
C27 C26 C29 C31 50.6(3) . . . . ?
C27 C28 C33 C35 -94.1(2) . . . . ?
C23 C28 C33 C35 86.1(2) . . . . ?
C46 O4 C34 C39 88.9(2) . . . . ?
Zn1 O4 C34 C39 -90.92(18) . . . . ?
C46 O4 C34 C35 -92.1(2) . . . . ?
Zn1 O4 C34 C35 88.02(19) . . . . ?
C39 C34 C35 C36 -3.8(3) . . . . ?
O4 C34 C35 C36 177.32(18) . . . . ?
C39 C34 C35 C33 173.64(19) . . . . ?
O4 C34 C35 C33 -5.3(3) . . . . ?
C28 C33 C35 C36 81.3(2) . . . . ?
C28 C33 C35 C34 -96.0(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C33 C35 C36 C37 -178.1(2) . . . . ?
C35 C36 C37 C38 3.5(3) . . . . ?
C35 C36 C37 C40 -178.3(2) . . . . ?
C36 C37 C38 C39 -2.2(3) . . . . ?
C40 C37 C38 C39 179.6(2) . . . . ?
C35 C34 C39 C38 5.0(3) . . . . ?
O4 C34 C39 C38 -176.08(18) . . . . ?
C35 C34 C39 C44 -168.49(18) . . . . ?
O4 C34 C39 C44 10.4(3) . . . . ?
C37 C38 C39 C34 -1.9(3) . . . . ?
C37 C38 C39 C44 171.6(2) . . . . ?
C36 C37 C40 C43X -87.6(5) . . . . ?
C38 C37 C40 C43X 90.6(5) . . . . ?
C36 C37 C40 C42 118.1(6) . . . . ?
C38 C37 C40 C42 -63.8(6) . . . . ?
C36 C37 C40 C41X 32.4(5) . . . . ?
C38 C37 C40 C41X -149.4(4) . . . . ?
C36 C37 C40 C42X 154.4(5) . . . . ?
C38 C37 C40 C42X -27.5(6) . . . . ?
C36 C37 C40 C41 -6.2(6) . . . . ?
C38 C37 C40 C41 171.9(5) . . . . ?
C36 C37 C40 C43 -121.8(5) . . . . ?
C38 C37 C40 C43 56.4(5) . . . . ?
C3 C2 C44 C39 81.8(2) . . . . ?
C1 C2 C44 C39 -94.5(2) . . . . ?
C34 C39 C44 C2 93.9(2) . . . . ?
C38 C39 C44 C2 -79.4(2) . . . . ?
Zn1 O5 C47 O6 -16.8(3) . . . . ?
Zn1 O5 C47 C48 163.98(16) . . . . ?
Zn2 O6 C47 O5 -23.3(3) . . . . ?
Zn2 O6 C47 C48 155.94(16) . . . . ?
Zn3 O7 C49 C54 -93.7(2) . . . . ?
Zn3 O7 C49 C50 89.6(2) . . . . ?
O7 C49 C50 C51 -179.11(18) . . . . ?
C54 C49 C50 C51 4.2(3) . . . . ?
O7 C49 C50 C92 -2.3(3) . . . . ?
C54 C49 C50 C92 -178.98(17) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C92 C50 C51 C52 -177.49(18) . . . . ?
C50 C51 C52 C53 -2.6(3) . . . . ?
C50 C51 C52 C55 178.29(19) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C55 C52 C53 C54 -178.42(19) . . . . ?
C52 C53 C54 C49 1.0(3) . . . . ?
C52 C53 C54 C59 176.90(18) . . . . ?
O7 C49 C54 C53 178.96(17) . . . . ?
C50 C49 C54 C53 -4.3(3) . . . . ?
O7 C49 C54 C59 3.0(3) . . . . ?
C50 C49 C54 C59 179.72(17) . . . . ?
C53 C52 C55 C56X 128.8(5) . . . . ?
C51 C52 C55 C56X -52.2(5) . . . . ?
C53 C52 C55 C58 47.6(5) . . . . ?
C51 C52 C55 C58 -133.4(4) . . . . ?
C53 C52 C55 C57 -72.4(4) . . . . ?
C51 C52 C55 C57 106.7(4) . . . . ?
C53 C52 C55 C57X -110.4(4) . . . . ?
C51 C52 C55 C57X 68.7(5) . . . . ?
C53 C52 C55 C56 167.4(5) . . . . ?
C51 C52 C55 C56 -13.6(5) . . . . ?
C53 C52 C55 C58X 7.0(5) . . . . ?
C51 C52 C55 C58X -173.9(5) . . . . ?
C53 C54 C59 C61 -86.3(2) . . . . ?
C49 C54 C59 C61 89.7(2) . . . . ?
C93 O8 C60 C65 91.9(2) . . . . ?
Zn3 O8 C60 C65 -91.03(18) . . . . ?
C93 O8 C60 C61 -89.2(2) . . . . ?
Zn3 O8 C60 C61 87.82(18) . . . . ?
C65 C60 C61 C62 -3.7(3) . . . . ?
O8 C60 C61 C62 177.47(17) . . . . ?
C65 C60 C61 C59 171.00(18) . . . . ?
O8 C60 C61 C59 -7.8(3) . . . . ?
C54 C59 C61 C62 77.9(2) . . . . ?
C54 C59 C61 C60 -96.7(2) . . . . ?
C60 C61 C62 C63 0.4(3) . . . . ?
C59 C61 C62 C63 -174.43(19) . . . . ?
C61 C62 C63 C64 2.1(3) . . . . ?
C61 C62 C63 C66 -177.9(2) . . . . ?
C62 C63 C64 C65 -1.5(3) . . . . ?
C66 C63 C64 C65 178.5(2) . . . . ?
C61 C60 C65 C64 4.3(3) . . . . ?
O8 C60 C65 C64 -176.87(17) . . . . ?
C61 C60 C65 C70 -169.48(18) . . . . ?
O8 C60 C65 C70 9.3(3) . . . . ?
C63 C64 C65 C60 -1.6(3) . . . . ?
C63 C64 C65 C70 172.28(19) . . . . ?
C62 C63 C66 C67X -45.4(5) . . . . ?
C64 C63 C66 C67X 134.6(5) . . . . ?
C62 C63 C66 C68 120.8(4) . . . . ?
C64 C63 C66 C68 -59.2(4) . . . . ?
C62 C63 C66 C69X 178.4(4) . . . . ?
C64 C63 C66 C69X -1.6(5) . . . . ?
C62 C63 C66 C67 -12.7(5) . . . . ?
C64 C63 C66 C67 167.3(4) . . . . ?
C62 C63 C66 C69 -124.5(3) . . . . ?
C64 C63 C66 C69 55.5(3) . . . . ?
C62 C63 C66 C68X 67.8(3) . . . . ?
C64 C63 C66 C68X -112.2(3) . . . . ?
C60 C65 C70 C72 95.3(2) . . . . ?
C64 C65 C70 C72 -78.4(2) . . . . ?
Zn2 O9 C71 C72 -91.68(18) . . . . ?
Zn3 O9 C71 C72 92.34(19) . . . . ?
Zn2 O9 C71 C76 86.99(18) . . . . ?
Zn3 O9 C71 C76 -89.0(2) . . . . ?
O9 C71 C72 C73 -179.15(16) . . . . ?
C76 C71 C72 C73 2.2(3) . . . . ?
O9 C71 C72 C70 -3.2(3) . . . . ?
C76 C71 C72 C70 178.13(16) . . . . ?
C65 C70 C72 C71 -93.6(2) . . . . ?
C65 C70 C72 C73 82.4(2) . . . . ?
C71 C72 C73 C74 -0.5(3) . . . . ?
C70 C72 C73 C74 -176.53(17) . . . . ?
C72 C73 C74 C75 -1.5(3) . . . . ?
C72 C73 C74 C77 178.62(18) . . . . ?
C73 C74 C75 C76 1.9(3) . . . . ?
C77 C74 C75 C76 -178.26(18) . . . . ?
C74 C75 C76 C71 -0.2(3) . . . . ?
C74 C75 C76 C81 177.33(18) . . . . ?
O9 C71 C76 C75 179.51(16) . . . . ?
C72 C71 C76 C75 -1.8(3) . . . . ?
O9 C71 C76 C81 2.0(3) . . . . ?
C72 C71 C76 C81 -179.36(17) . . . . ?
C73 C74 C77 C79 115.4(2) . . . . ?
C75 C74 C77 C79 -64.4(3) . . . . ?
C73 C74 C77 C78 -4.3(3) . . . . ?
C75 C74 C77 C78 175.8(2) . . . . ?
C73 C74 C77 C80 -124.0(2) . . . . ?
C75 C74 C77 C80 56.1(3) . . . . ?
C75 C76 C81 C83 -84.6(2) . . . . ?
C71 C76 C81 C83 92.8(2) . . . . ?
C94 O10 C82 C87 87.9(2) . . . . ?
Zn3 O10 C82 C87 -86.43(19) . . . . ?
C94 O10 C82 C83 -94.1(2) . . . . ?
Zn3 O10 C82 C83 91.58(18) . . . . ?
C87 C82 C83 C84 -5.5(3) . . . . ?
O10 C82 C83 C84 176.53(17) . . . . ?
C87 C82 C83 C81 170.03(18) . . . . ?
O10 C82 C83 C81 -7.9(3) . . . . ?
C76 C81 C83 C84 81.9(2) . . . . ?
C76 C81 C83 C82 -93.6(2) . . . . ?
C82 C83 C84 C85 1.7(3) . . . . ?
C81 C83 C84 C85 -173.91(19) . . . . ?
C83 C84 C85 C86 2.0(3) . . . . ?
C83 C84 C85 C88 -178.38(19) . . . . ?
C84 C85 C86 C87 -2.2(3) . . . . ?
C88 C85 C86 C87 178.21(19) . . . . ?
C85 C86 C87 C82 -1.4(3) . . . . ?
C85 C86 C87 C92 173.39(18) . . . . ?
C83 C82 C87 C86 5.3(3) . . . . ?
O10 C82 C87 C86 -176.71(17) . . . . ?
C83 C82 C87 C92 -169.24(18) . . . . ?
O10 C82 C87 C92 8.7(3) . . . . ?
C86 C85 C88 C89 167.4(2) . . . . ?
C84 C85 C88 C89 -12.2(3) . . . . ?
C86 C85 C88 C91 46.6(3) . . . . ?
C84 C85 C88 C91 -132.9(2) . . . . ?
C86 C85 C88 C90 -72.5(3) . . . . ?
C84 C85 C88 C90 107.9(3) . . . . ?
C51 C50 C92 C87 86.0(2) . . . . ?
C49 C50 C92 C87 -90.8(2) . . . . ?
C86 C87 C92 C50 -79.0(2) . . . . ?
C82 C87 C92 C50 95.5(2) . . . . ?
Zn3 O11 C95 O12 -27.5(3) . . . . ?
Zn3 O11 C95 C96 152.29(18) . . . . ?
Zn2 O12 C95 O11 -15.2(3) . . . . ?
Zn2 O12 C95 C96 164.98(17) . . . . ?
