#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:01:54 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276829 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/07/7710707.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_7710707
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         'C104 H138 O12 Zn3, 5(C2 H3 N)'
_chemical_formula_sum            'C114 H153 N5 O12 Zn3'
_chemical_formula_weight         1981.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.7320(11)
_cell_angle_beta                 90.6899(10)
_cell_angle_gamma                93.3356(10)
_cell_formula_units_Z            4
_cell_length_a                   18.5416(2)
_cell_length_b                   23.5115(3)
_cell_length_c                   25.1000(3)
_cell_measurement_reflns_used    110703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.56
_cell_measurement_theta_min      2.67
_cell_volume                     10917.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (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 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.1959
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            311775
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_min         2.387
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4232
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.851
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2542
_refine_ls_number_reflns         91977
_refine_ls_number_restraints     725
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.1717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2894P)²+49.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4623
_refine_ls_wR_factor_ref         0.4920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                70748
_reflns_number_total             91977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01496c2.cif
_cod_data_source_block           2dot5MeCN
_cod_database_code               7710707
_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   0.827
_shelx_estimated_absorpt_t_max   0.930
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.19489(7) 0.31282(7) 0.55852(6) 0.0509(4) Uani 1 1 d . . . . .
Zn2 Zn 0.04166(7) 0.24972(7) 0.58782(6) 0.0511(4) Uani 1 1 d . . . . .
Zn3 Zn -0.10769(8) 0.18542(8) 0.62998(7) 0.0663(5) Uani 1 1 d . . . . .
O1 O 0.1094(4) 0.2662(3) 0.5311(3) 0.0489(17) Uani 1 1 d . . . . .
O2 O 0.2498(4) 0.2328(3) 0.5698(3) 0.0577(19) Uani 1 1 d . . . . .
O3 O 0.2840(4) 0.3528(3) 0.5530(3) 0.0529(18) Uani 1 1 d . . . . .
O4 O 0.1419(4) 0.3914(3) 0.5316(3) 0.0499(17) Uani 1 1 d . . . . .
O7 O -0.1846(5) 0.1407(4) 0.6575(4) 0.079(3) Uani 1 1 d . . . . .
O8 O -0.1376(5) 0.2611(4) 0.6781(4) 0.069(2) Uani 1 1 d . . . . .
O9 O -0.0630(4) 0.2371(3) 0.5783(3) 0.0510(17) Uani 1 1 d . . . . .
O10 O -0.0935(4) 0.1123(4) 0.5691(4) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.0982(6) 0.2460(5) 0.4792(4) 0.053(3) Uani 1 1 d . . . . .
C2 C 0.0630(6) 0.2784(6) 0.4428(4) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.0480(7) 0.2562(6) 0.3910(5) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.024387 0.279212 0.366588 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0659(8) 0.2027(7) 0.3739(6) 0.078(4) Uani 1 1 d . . . . .
C5 C 0.1024(7) 0.1721(6) 0.4117(5) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.117766 0.135732 0.400899 0.081 Uiso 1 1 calc R U . . .
C6 C 0.1178(6) 0.1909(5) 0.4635(5) 0.057(3) Uani 1 1 d . . . . .
C7 C 0.0477(12) 0.1778(9) 0.3189(7) 0.119(6) Uani 1 1 d D U . . .
C8 C 0.010(2) 0.2206(11) 0.2853(8) 0.144(9) Uani 0.83(2) 1 d D U P A 1
H8A H -0.000987 0.203678 0.249846 0.216 Uiso 0.83(2) 1 calc R U P A 1
H8B H -0.034408 0.230878 0.302602 0.216 Uiso 0.83(2) 1 calc R U P A 1
H8C H 0.042438 0.254924 0.281922 0.216 Uiso 0.83(2) 1 calc R U P A 1
C9 C -0.0016(15) 0.1228(11) 0.3259(9) 0.119(8) Uani 0.83(2) 1 d D U P A 1
H9A H -0.014389 0.105473 0.290802 0.178 Uiso 0.83(2) 1 calc R U P A 1
H9B H 0.024201 0.095729 0.346895 0.178 Uiso 0.83(2) 1 calc R U P A 1
H9C H -0.045665 0.132500 0.344417 0.178 Uiso 0.83(2) 1 calc R U P A 1
C10 C 0.1167(16) 0.1655(15) 0.2906(11) 0.153(9) Uani 0.83(2) 1 d D U P A 1
H10A H 0.105078 0.149233 0.254876 0.229 Uiso 0.83(2) 1 calc R U P A 1
H10B H 0.146653 0.200931 0.287584 0.229 Uiso 0.83(2) 1 calc R U P A 1
H10C H 0.143171 0.138233 0.310880 0.229 Uiso 0.83(2) 1 calc R U P A 1
C8X C 0.088(6) 0.216(4) 0.280(4) 0.130(15) Uani 0.17(2) 1 d D U P A 2
H8D H 0.078402 0.201253 0.243778 0.195 Uiso 0.17(2) 1 calc R U P A 2
H8E H 0.072594 0.254599 0.284312 0.195 Uiso 0.17(2) 1 calc R U P A 2
H8F H 0.140300 0.215604 0.287933 0.195 Uiso 0.17(2) 1 calc R U P A 2
C9X C -0.035(2) 0.181(4) 0.312(3) 0.120(14) Uani 0.17(2) 1 d D U P A 2
H9D H -0.050493 0.165314 0.276614 0.180 Uiso 0.17(2) 1 calc R U P A 2
H9E H -0.060244 0.159045 0.339466 0.180 Uiso 0.17(2) 1 calc R U P A 2
H9F H -0.048025 0.220931 0.315106 0.180 Uiso 0.17(2) 1 calc R U P A 2
C10X C 0.071(5) 0.118(2) 0.310(3) 0.109(13) Uani 0.17(2) 1 d D U P A 2
H10D H 0.057867 0.104442 0.273641 0.164 Uiso 0.17(2) 1 calc R U P A 2
H10E H 0.123824 0.117678 0.314711 0.164 Uiso 0.17(2) 1 calc R U P A 2
H10F H 0.047536 0.092716 0.335636 0.164 Uiso 0.17(2) 1 calc R U P A 2
C11 C 0.1619(6) 0.1559(5) 0.5009(6) 0.064(4) Uani 1 1 d . . . . .
H11A H 0.149052 0.164540 0.538317 0.077 Uiso 1 1 calc R U . . .
H11B H 0.150567 0.114736 0.493331 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2813(6) 0.2095(5) 0.5243(5) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.2421(6) 0.1698(5) 0.4932(5) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.2760(7) 0.1440(5) 0.4489(6) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.249411 0.115833 0.427572 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3469(7) 0.1589(5) 0.4360(6) 0.062(3) Uani 1 1 d . . . . .
C16 C 0.3840(6) 0.2003(5) 0.4680(6) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.432602 0.210860 0.459432 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3539(6) 0.2278(5) 0.5125(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.3841(7) 0.1297(6) 0.3904(6) 0.068(3) Uani 1 1 d . . . . .
C19 C 0.3292(9) 0.1090(7) 0.3460(6) 0.086(5) Uani 1 1 d . . . . .
H19A H 0.295956 0.079068 0.359577 0.129 Uiso 1 1 calc R U . . .
H19B H 0.355186 0.093738 0.315433 0.129 Uiso 1 1 calc R U . . .
H19C H 0.301769 0.141049 0.334772 0.129 Uiso 1 1 calc R U . . .
C20 C 0.4173(12) 0.0765(8) 0.4119(8) 0.103(6) Uani 1 1 d . . . . .
H20A H 0.452772 0.087990 0.440052 0.155 Uiso 1 1 calc R U . . .
H20B H 0.441240 0.056520 0.382900 0.155 Uiso 1 1 calc R U . . .
H20C H 0.379146 0.051200 0.426507 0.155 Uiso 1 1 calc R U . . .
C21 C 0.4406(8) 0.1688(7) 0.3635(7) 0.090(5) Uani 1 1 d . . . . .
H21A H 0.416852 0.200570 0.347652 0.135 Uiso 1 1 calc R U . . .
H21B H 0.464500 0.147192 0.335490 0.135 Uiso 1 1 calc R U . . .
H21C H 0.476591 0.183766 0.390005 0.135 Uiso 1 1 calc R U . . .
C22 C 0.3953(6) 0.2756(5) 0.5411(6) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.446099 0.265763 0.545776 0.074 Uiso 1 1 calc R U . . .
H22B H 0.374694 0.281507 0.576918 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3363(5) 0.3675(5) 0.5198(5) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.3931(6) 0.3312(5) 0.5103(5) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.4471(6) 0.3458(5) 0.4732(5) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.484496 0.320429 0.467352 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4479(6) 0.3947(5) 0.4455(5) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.3911(6) 0.4311(5) 0.4567(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.391195 0.466539 0.439554 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3362(5) 0.4178(5) 0.4912(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.5052(7) 0.4116(5) 0.4046(6) 0.063(3) Uani 1 1 d . . . . .
C30 C 0.5601(10) 0.3642(8) 0.3981(9) 0.104(6) Uani 1 1 d . . . . .
H30A H 0.534229 0.328181 0.387106 0.156 Uiso 1 1 calc R U . . .
H30B H 0.585082 0.359643 0.432222 0.156 Uiso 1 1 calc R U . . .
H30C H 0.595452 0.375110 0.371030 0.156 Uiso 1 1 calc R U . . .
C31 C 0.5451(8) 0.4672(7) 0.4233(7) 0.081(4) Uani 1 1 d . . . . .
H31A H 0.584051 0.476910 0.398513 0.122 Uiso 1 1 calc R U . . .
H31B H 0.565719 0.462757 0.459000 0.122 Uiso 1 1 calc R U . . .
H31C H 0.511355 0.497746 0.424503 0.122 Uiso 1 1 calc R U . . .
C32 C 0.4681(9) 0.4197(9) 0.3509(6) 0.091(5) Uani 1 1 d . . . . .
H32A H 0.429759 0.446362 0.355495 0.136 Uiso 1 1 calc R U . . .
H32B H 0.447150 0.382956 0.336929 0.136 Uiso 1 1 calc R U . . .
H32C H 0.503648 0.435144 0.325687 0.136 Uiso 1 1 calc R U . . .
C33 C 0.2740(6) 0.4569(5) 0.4998(5) 0.049(2) Uani 1 1 d . . . . .
H33A H 0.257552 0.454905 0.537162 0.059 Uiso 1 1 calc R U . . .
H33B H 0.290658 0.496820 0.493261 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1514(5) 0.4056(5) 0.4777(4) 0.050(2) Uani 1 1 d . . . . .
C35 C 0.2121(6) 0.4385(5) 0.4621(4) 0.050(2) Uani 1 1 d . . . . .
C36 C 0.2175(6) 0.4519(5) 0.4095(5) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.257120 0.476133 0.398735 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1661(6) 0.4307(5) 0.3709(4) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.1100(6) 0.3957(5) 0.3877(5) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.075582 0.379814 0.362219 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1019(5) 0.3826(5) 0.4413(5) 0.051(3) Uani 1 1 d . . . . .
C40 C 0.1754(7) 0.4493(7) 0.3115(5) 0.070(3) Uani 1 1 d . U . . .
C41 C 0.2497(8) 0.4343(8) 0.2928(6) 0.085(4) Uani 1 1 d . U . . .
H41A H 0.248635 0.393772 0.282287 0.127 Uiso 1 1 calc R U . . .
H41B H 0.285099 0.442207 0.321748 0.127 Uiso 1 1 calc R U . . .
H41C H 0.263369 0.457272 0.262131 0.127 Uiso 1 1 calc R U . . .
C42 C 0.1689(10) 0.5141(8) 0.3097(7) 0.094(4) Uani 1 1 d . U . . .
H42A H 0.173183 0.526117 0.272776 0.141 Uiso 1 1 calc R U . . .
H42B H 0.207525 0.533523 0.331551 0.141 Uiso 1 1 calc R U . . .
H42C H 0.121881 0.523848 0.323578 0.141 Uiso 1 1 calc R U . . .
C43 C 0.1168(10) 0.4196(10) 0.2765(6) 0.110(6) Uani 1 1 d . U . . .
H43A H 0.120626 0.378271 0.277543 0.166 Uiso 1 1 calc R U . . .
H43B H 0.122498 0.431911 0.239720 0.166 Uiso 1 1 calc R U . . .
H43C H 0.069303 0.429450 0.289441 0.166 Uiso 1 1 calc R U . . .
C44 C 0.0424(5) 0.3385(6) 0.4566(4) 0.056(3) Uani 1 1 d . . . . .
H44A H 0.033758 0.342221 0.495392 0.067 Uiso 1 1 calc R U . . .
H44B H -0.002963 0.346048 0.437616 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2704(13) 0.2144(10) 0.6206(9) 0.112(7) Uani 1 1 d . . . . .
H45A H 0.322373 0.224954 0.626905 0.135 Uiso 1 1 calc R U . . .
H45B H 0.242842 0.234409 0.648237 0.135 Uiso 1 1 calc R U . . .
C46 C 0.2589(9) 0.1581(11) 0.6254(7) 0.103(6) Uani 1 1 d . . . . .
H46A H 0.286444 0.136963 0.598618 0.124 Uiso 1 1 calc R U . . .
H46B H 0.206889 0.146574 0.621111 0.124 Uiso 1 1 calc R U . . .
C47 C 0.2880(12) 0.1463(11) 0.6870(9) 0.130(9) Uani 1 1 d . . . . .
H47A H 0.340303 0.155017 0.689502 0.195 Uiso 1 1 calc R U . . .
H47B H 0.277225 0.106243 0.695184 0.195 Uiso 1 1 calc R U . . .
H47C H 0.263633 0.170746 0.712574 0.195 Uiso 1 1 calc R U . . .
C48 C 0.1163(6) 0.4387(5) 0.5637(5) 0.057(3) Uani 1 1 d . . . . .
H48A H 0.139951 0.474847 0.551829 0.069 Uiso 1 1 calc R U . . .
H48B H 0.130202 0.434055 0.601482 0.069 Uiso 1 1 calc R U . . .
C49 C 0.0364(7) 0.4417(6) 0.5595(5) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.012789 0.405422 0.571116 0.075 Uiso 1 1 calc R U . . .
H49B H 0.022561 0.446541 0.521718 0.075 Uiso 1 1 calc R U . . .
C50 C 0.0094(8) 0.4907(7) 0.5931(7) 0.086(5) Uani 1 1 d . . . . .
H50A H 0.015558 0.482826 0.630952 0.129 Uiso 1 1 calc R U . . .
H50B H -0.041927 0.494685 0.585130 0.129 Uiso 1 1 calc R U . . .
H50C H 0.037023 0.526034 0.584908 0.129 Uiso 1 1 calc R U . . .
O5 O 0.1754(5) 0.3238(4) 0.6343(3) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.0568(5) 0.3128(4) 0.6403(3) 0.068(2) Uani 1 1 d . . . . .
C51 C 0.1179(7) 0.3264(5) 0.6596(4) 0.060(3) Uani 1 1 d . . . . .
C52 C 0.1257(9) 0.3464(8) 0.7173(5) 0.082(4) Uani 1 1 d . . . . .
H52A H 0.135412 0.314012 0.739369 0.123 Uiso 1 1 calc R U . . .
H52B H 0.080888 0.362906 0.728805 0.123 Uiso 1 1 calc R U . . .
H52C H 0.165825 0.375345 0.721029 0.123 Uiso 1 1 calc R U . . .
C53 C -0.2567(7) 0.1306(7) 0.6459(7) 0.078(4) Uani 1 1 d . . . . .
C54 C -0.2817(8) 0.0856(7) 0.6147(8) 0.090(5) Uani 1 1 d . . . . .
C55 C -0.3568(7) 0.0782(6) 0.6013(8) 0.082(5) Uani 1 1 d . . . . .
H55 H -0.372486 0.049387 0.575739 0.098 Uiso 1 1 calc R U . . .
C56 C -0.4078(8) 0.1123(6) 0.6247(8) 0.084(5) Uani 1 1 d . . . . .
C57 C -0.3797(7) 0.1542(7) 0.6623(8) 0.084(5) Uani 1 1 d . . . . .
H57 H -0.413000 0.177330 0.679871 0.101 Uiso 1 1 calc R U . . .
C58 C -0.3057(7) 0.1640(7) 0.6754(7) 0.076(4) Uani 1 1 d . . . . .
C59 C -0.4867(7) 0.1063(7) 0.6094(8) 0.083(4) Uani 1 1 d . U . . .
C60 C -0.5040(9) 0.0674(9) 0.5607(8) 0.106(5) Uani 1 1 d . U . . .
H60A H -0.478250 0.082491 0.529787 0.160 Uiso 1 1 calc R U . . .
H60B H -0.556169 0.065699 0.553344 0.160 Uiso 1 1 calc R U . . .
H60C H -0.488824 0.029049 0.567501 0.160 Uiso 1 1 calc R U . . .
C61 C -0.5135(9) 0.1660(8) 0.5991(11) 0.124(7) Uani 1 1 d . U . . .
H61A H -0.519669 0.186458 0.633163 0.187 Uiso 1 1 calc R U . . .
H61B H -0.559871 0.162038 0.579768 0.187 Uiso 1 1 calc R U . . .
H61C H -0.477997 0.187392 0.577703 0.187 Uiso 1 1 calc R U . . .
C62 C -0.5287(8) 0.0810(9) 0.6562(8) 0.098(5) Uani 1 1 d . U . . .
H62A H -0.510319 0.043907 0.664411 0.147 Uiso 1 1 calc R U . . .
H62B H -0.580075 0.075965 0.646583 0.147 Uiso 1 1 calc R U . . .
H62C H -0.522437 0.106763 0.687527 0.147 Uiso 1 1 calc R U . . .
C63 C -0.2785(7) 0.2110(6) 0.7120(7) 0.074(4) Uani 1 1 d . . . . .
H63A H -0.232119 0.201198 0.728312 0.089 Uiso 1 1 calc R U . . .
H63B H -0.313498 0.216130 0.740998 0.089 Uiso 1 1 calc R U . . .
C64 C -0.2017(6) 0.2860(6) 0.6631(4) 0.061(3) Uani 1 1 d . . . . .
C65 C -0.2672(7) 0.2671(6) 0.6820(5) 0.064(3) Uani 1 1 d . . . . .
C66 C -0.3282(7) 0.2944(6) 0.6677(5) 0.064(3) Uani 1 1 d . . . . .
H66 H -0.373723 0.281369 0.681175 0.077 Uiso 1 1 calc R U . . .
C67 C -0.3248(7) 0.3411(5) 0.6337(5) 0.061(3) Uani 1 1 d . . . . .
C68 C -0.2570(6) 0.3580(5) 0.6146(5) 0.052(2) Uani 1 1 d . . . . .
H68 H -0.252898 0.389754 0.592034 0.062 Uiso 1 1 calc R U . . .
C69 C -0.1949(6) 0.3305(5) 0.6271(4) 0.051(2) Uani 1 1 d . . . . .
C70 C -0.3914(6) 0.3735(5) 0.6215(5) 0.059(3) Uani 1 1 d . . . . .
C71 C -0.4616(8) 0.3349(8) 0.6263(8) 0.090(5) Uani 1 1 d . . . . .
H71A H -0.469458 0.326210 0.663783 0.134 Uiso 1 1 calc R U . . .
H71B H -0.456961 0.299323 0.605523 0.134 Uiso 1 1 calc R U . . .
H71C H -0.502692 0.354661 0.612560 0.134 Uiso 1 1 calc R U . . .
C72 C -0.3954(10) 0.4243(8) 0.6589(9) 0.109(7) Uani 1 1 d . . . . .
H72A H -0.398744 0.411486 0.695615 0.163 Uiso 1 1 calc R U . . .
H72B H -0.438213 0.444922 0.650079 0.163 Uiso 1 1 calc R U . . .
H72C H -0.351956 0.449574 0.655356 0.163 Uiso 1 1 calc R U . . .
C73 C -0.3899(9) 0.3945(9) 0.5631(8) 0.100(6) Uani 1 1 d . . . . .
H73A H -0.433916 0.414145 0.555709 0.150 Uiso 1 1 calc R U . . .
H73B H -0.387211 0.361706 0.538334 0.150 Uiso 1 1 calc R U . . .
H73C H -0.347562 0.420786 0.558725 0.150 Uiso 1 1 calc R U . . .
C74 C -0.1250(6) 0.3468(5) 0.5989(4) 0.049(2) Uani 1 1 d . . . . .
H74A H -0.120881 0.388556 0.594408 0.059 Uiso 1 1 calc R U . . .
H74B H -0.083355 0.336254 0.620757 0.059 Uiso 1 1 calc R U . . .
C75 C -0.0947(5) 0.2634(6) 0.5362(5) 0.054(3) Uani 1 1 d . . . . .
C76 C -0.1240(5) 0.3166(5) 0.5452(4) 0.050(3) Uani 1 1 d . . . . .
C77 C -0.1561(5) 0.3421(5) 0.5008(4) 0.048(2) Uani 1 1 d . . . . .
H77 H -0.176153 0.378104 0.506274 0.058 Uiso 1 1 calc R U . . .
C78 C -0.1597(5) 0.3171(5) 0.4495(4) 0.049(2) Uani 1 1 d . . . . .
C79 C -0.1301(6) 0.2646(5) 0.4436(5) 0.054(3) Uani 1 1 d . . . . .
H79 H -0.131356 0.246286 0.409276 0.065 Uiso 1 1 calc R U . . .
C80 C -0.0984(5) 0.2375(5) 0.4856(5) 0.053(3) Uani 1 1 d . . . . .
C81 C -0.1945(6) 0.3443(5) 0.4023(5) 0.059(3) Uani 1 1 d . . . . .
C82 C -0.2539(7) 0.3050(6) 0.3785(5) 0.069(3) Uani 1 1 d . . . . .
H82A H -0.288561 0.294439 0.406150 0.103 Uiso 1 1 calc R U . . .
H82B H -0.233244 0.270581 0.363663 0.103 Uiso 1 1 calc R U . . .
H82C H -0.278552 0.324314 0.350056 0.103 Uiso 1 1 calc R U . . .
C83 C -0.2262(9) 0.4022(6) 0.4177(6) 0.079(4) Uani 1 1 d . . . . .
H83A H -0.243984 0.419722 0.385491 0.119 Uiso 1 1 calc R U . . .
H83B H -0.188442 0.427631 0.434816 0.119 Uiso 1 1 calc R U . . .
H83C H -0.266140 0.395816 0.442403 0.119 Uiso 1 1 calc R U . . .
C84 C -0.1390(8) 0.3557(7) 0.3583(6) 0.076(4) Uani 1 1 d . . . . .
H84A H -0.122728 0.319341 0.344191 0.114 Uiso 1 1 calc R U . . .
H84B H -0.097474 0.378894 0.373121 0.114 Uiso 1 1 calc R U . . .
H84C H -0.161363 0.376049 0.329511 0.114 Uiso 1 1 calc R U . . .
C85 C -0.0702(5) 0.1784(5) 0.4758(5) 0.053(3) Uani 1 1 d . . . . .
H85A H -0.048600 0.176276 0.439932 0.064 Uiso 1 1 calc R U . . .
H85B H -0.032083 0.171828 0.502450 0.064 Uiso 1 1 calc R U . . .
C86 C -0.1440(6) 0.1046(5) 0.5259(6) 0.066(3) Uani 1 1 d . . . . .
C87 C -0.1312(6) 0.1326(5) 0.4795(6) 0.058(3) Uani 1 1 d . . . . .
C88 C -0.1792(7) 0.1217(6) 0.4364(7) 0.071(4) Uani 1 1 d . . . . .
H88 H -0.169141 0.140635 0.404147 0.085 Uiso 1 1 calc R U . . .
C89 C -0.2386(7) 0.0863(6) 0.4377(7) 0.074(4) Uani 1 1 d . . . . .
C90 C -0.2506(7) 0.0597(6) 0.4860(8) 0.080(5) Uani 1 1 d . . . . .
H90 H -0.291648 0.033694 0.487561 0.096 Uiso 1 1 calc R U . . .
C91 C -0.2063(7) 0.0679(6) 0.5341(8) 0.083(5) Uani 1 1 d . . . . .
C92 C -0.2901(7) 0.0708(7) 0.3899(8) 0.091(5) Uani 1 1 d . . . . .
C93 C -0.2740(12) 0.1092(10) 0.3433(9) 0.115(7) Uani 1 1 d . . . . .
H93A H -0.230125 0.097756 0.325605 0.172 Uiso 1 1 calc R U . . .
H93B H -0.266923 0.148839 0.356497 0.172 Uiso 1 1 calc R U . . .
H93C H -0.314676 0.105844 0.317884 0.172 Uiso 1 1 calc R U . . .
C94 C -0.2848(12) 0.0078(10) 0.3735(11) 0.127(8) Uani 1 1 d . . . . .
H94A H -0.234139 0.000045 0.367657 0.191 Uiso 1 1 calc R U . . .
H94B H -0.312780 -0.000720 0.340569 0.191 Uiso 1 1 calc R U . . .
H94C H -0.304215 -0.016170 0.401893 0.191 Uiso 1 1 calc R U . . .
C95 C -0.3676(9) 0.0815(9) 0.4053(9) 0.106(6) Uani 1 1 d . . . . .
H95A H -0.400067 0.071376 0.374927 0.159 Uiso 1 1 calc R U . . .
H95B H -0.370992 0.121861 0.415196 0.159 Uiso 1 1 calc R U . . .
H95C H -0.381504 0.058106 0.435567 0.159 Uiso 1 1 calc R U . . .
C96 C -0.2305(7) 0.0461(6) 0.5848(8) 0.085(5) Uani 1 1 d . . . . .
H96A H -0.187750 0.040900 0.607768 0.101 Uiso 1 1 calc R U . . .
H96B H -0.255856 0.008232 0.578448 0.101 Uiso 1 1 calc R U . . .
C97 C -0.0926(7) 0.2955(7) 0.7172(5) 0.073(4) Uani 1 1 d . . . . .
H97A H -0.097000 0.336329 0.710183 0.087 Uiso 1 1 calc R U . . .
H97B H -0.041463 0.286876 0.712291 0.087 Uiso 1 1 calc R U . . .
C98 C -0.1128(8) 0.2849(9) 0.7738(5) 0.094(6) Uani 1 1 d . . . . .
H98A H -0.090824 0.316236 0.797048 0.113 Uiso 1 1 calc R U . . .
H98B H -0.165929 0.285399 0.777071 0.113 Uiso 1 1 calc R U . . .
C99 C -0.0889(9) 0.2300(9) 0.7925(6) 0.100(6) Uani 1 1 d . . . . .
H99A H -0.113094 0.198661 0.771281 0.149 Uiso 1 1 calc R U . . .
H99B H -0.101342 0.225970 0.830141 0.149 Uiso 1 1 calc R U . . .
H99C H -0.036492 0.228893 0.788630 0.149 Uiso 1 1 calc R U . . .
C100 C -0.0540(8) 0.0621(6) 0.5845(8) 0.084(5) Uani 1 1 d . . . . .
H10G H -0.082980 0.026557 0.574786 0.101 Uiso 1 1 calc R U . . .
H10H H -0.045260 0.063240 0.623555 0.101 Uiso 1 1 calc R U . . .
C101 C 0.0180(8) 0.0633(8) 0.5555(7) 0.087(4) Uani 1 1 d . . . . .
H10I H 0.045175 0.100249 0.562779 0.104 Uiso 1 1 calc R U . . .
H10J H 0.009225 0.058897 0.516523 0.104 Uiso 1 1 calc R U . . .
C102 C 0.0622(9) 0.0143(8) 0.5748(8) 0.101(6) Uani 1 1 d . . . . .
H10K H 0.066374 0.016631 0.613778 0.152 Uiso 1 1 calc R U . . .
H10L H 0.110502 0.017429 0.559376 0.152 Uiso 1 1 calc R U . . .
H10M H 0.037819 -0.022257 0.563592 0.152 Uiso 1 1 calc R U . . .
O11 O -0.0247(5) 0.1680(5) 0.6759(4) 0.076(3) Uani 1 1 d . . . . .
O12 O 0.0740(4) 0.1863(4) 0.6298(3) 0.067(2) Uani 1 1 d . . . . .
C103 C 0.0408(7) 0.1645(7) 0.6673(5) 0.071(4) Uani 1 1 d . . . . .
C104 C 0.0841(8) 0.1310(8) 0.7068(6) 0.086(5) Uani 1 1 d . . . . .
H10N H 0.053136 0.099710 0.720459 0.129 Uiso 1 1 calc R U . . .
H10O H 0.101413 0.156428 0.736468 0.129 Uiso 1 1 calc R U . . .
H10P H 0.125485 0.115478 0.688630 0.129 Uiso 1 1 calc R U . . .
Zn4 Zn 0.69322(8) 0.80528(7) 0.93991(6) 0.0544(4) Uani 1 1 d . . . . .
Zn5 Zn 0.53800(7) 0.74121(7) 0.91506(6) 0.0536(4) Uani 1 1 d . . . . .
Zn6 Zn 0.38723(8) 0.66835(8) 0.87898(7) 0.0638(5) Uani 1 1 d . . . . .
O13 O 0.6100(4) 0.7622(3) 0.9709(3) 0.0493(17) Uani 1 1 d . . . . .
O14 O 0.7494(4) 0.7232(4) 0.9303(4) 0.068(2) Uani 1 1 d . U . . .
O15 O 0.7817(4) 0.8457(4) 0.9441(3) 0.061(2) Uani 1 1 d . . . . .
O16 O 0.6414(4) 0.8874(3) 0.9653(3) 0.0513(18) Uani 1 1 d . . . . .
O19 O 0.3085(5) 0.6211(4) 0.8533(3) 0.067(2) Uani 1 1 d . . . . .
O20 O 0.4037(5) 0.6020(4) 0.9397(4) 0.063(2) Uani 1 1 d . . . . .
O21 O 0.4349(4) 0.7256(4) 0.9281(3) 0.0559(19) Uani 1 1 d . . . . .
O22 O 0.3527(4) 0.7391(4) 0.8305(3) 0.061(2) Uani 1 1 d . . . . .
C105 C 0.6000(5) 0.7468(5) 1.0227(4) 0.051(3) Uani 1 1 d . . . . .
C106 C 0.6221(6) 0.6941(5) 1.0396(5) 0.058(3) Uani 1 1 d . . . . .
C107 C 0.6089(7) 0.6785(6) 1.0934(5) 0.066(3) Uani 1 1 d . . . . .
H107 H 0.622884 0.642531 1.104730 0.080 Uiso 1 1 calc R U . . .
C108 C 0.5760(7) 0.7145(6) 1.1296(5) 0.062(3) Uani 1 1 d . . . . .
C109 C 0.5543(6) 0.7668(6) 1.1101(5) 0.060(3) Uani 1 1 d . . . . .
H109 H 0.531628 0.792433 1.133623 0.073 Uiso 1 1 calc R U . . .
C110 C 0.5653(6) 0.7815(6) 1.0579(4) 0.054(3) Uani 1 1 d . . . . .
C111 C 0.5605(9) 0.6952(7) 1.1873(6) 0.089(4) Uani 1 1 d D U . . .
C112 C 0.6364(14) 0.6851(19) 1.2123(14) 0.118(9) Uani 0.67(3) 1 d D U P B 1
H11C H 0.666922 0.720520 1.212046 0.177 Uiso 0.67(3) 1 calc R U P B 1
H11D H 0.630535 0.672918 1.249062 0.177 Uiso 0.67(3) 1 calc R U P B 1
H11E H 0.659268 0.655375 1.191340 0.177 Uiso 0.67(3) 1 calc R U P B 1
C113 C 0.5111(17) 0.6430(13) 1.1863(12) 0.104(8) Uani 0.67(3) 1 d D U P B 1
H11F H 0.532118 0.613013 1.164646 0.155 Uiso 0.67(3) 1 calc R U P B 1
H11G H 0.504327 0.630031 1.222773 0.155 Uiso 0.67(3) 1 calc R U P B 1
H11H H 0.464298 0.651658 1.170965 0.155 Uiso 0.67(3) 1 calc R U P B 1
C114 C 0.5306(19) 0.7445(10) 1.2210(7) 0.091(7) Uani 0.67(3) 1 d D U P B 1
H11I H 0.564796 0.777870 1.220514 0.137 Uiso 0.67(3) 1 calc R U P B 1
H11J H 0.484068 0.754211 1.205957 0.137 Uiso 0.67(3) 1 calc R U P B 1
H11K H 0.524097 0.732583 1.257765 0.137 Uiso 0.67(3) 1 calc R U P B 1
C11X C 0.614(3) 0.650(3) 1.204(2) 0.103(12) Uani 0.33(3) 1 d D U P B 2
H11L H 0.663971 0.666522 1.201396 0.155 Uiso 0.33(3) 1 calc R U P B 2
H11M H 0.604840 0.638900 1.240348 0.155 Uiso 0.33(3) 1 calc R U P B 2
H11N H 0.608021 0.616555 1.179609 0.155 Uiso 0.33(3) 1 calc R U P B 2
C11Y C 0.483(2) 0.676(3) 1.189(2) 0.107(12) Uani 0.33(3) 1 d D U P B 2
H11O H 0.474408 0.641929 1.165950 0.161 Uiso 0.33(3) 1 calc R U P B 2
H11P H 0.470173 0.667240 1.225663 0.161 Uiso 0.33(3) 1 calc R U P B 2
H11Q H 0.453766 0.706426 1.176427 0.161 Uiso 0.33(3) 1 calc R U P B 2
C11Z C 0.581(4) 0.7493(17) 1.222(2) 0.103(12) Uani 0.33(3) 1 d D U P B 2
H11R H 0.633008 0.759292 1.219251 0.154 Uiso 0.33(3) 1 calc R U P B 2
H11S H 0.553641 0.781004 1.210479 0.154 Uiso 0.33(3) 1 calc R U P B 2
H11T H 0.570048 0.741817 1.259715 0.154 Uiso 0.33(3) 1 calc R U P B 2
C115 C 0.5435(5) 0.8401(5) 1.0423(5) 0.051(3) Uani 1 1 d . . . . .
H11U H 0.498948 0.849355 1.061212 0.062 Uiso 1 1 calc R U . . .
H11V H 0.533097 0.839823 1.003516 0.062 Uiso 1 1 calc R U . . .
C116 C 0.6524(5) 0.9055(5) 1.0185(4) 0.049(2) Uani 1 1 d . . . . .
C117 C 0.6033(6) 0.8855(6) 1.0561(4) 0.055(3) Uani 1 1 d . . . . .
C118 C 0.6117(6) 0.9051(5) 1.1085(5) 0.054(3) Uani 1 1 d . . . . .
H118 H 0.577950 0.891915 1.134156 0.065 Uiso 1 1 calc R U . . .
C119 C 0.6685(6) 0.9438(6) 1.1247(5) 0.060(3) Uani 1 1 d . . . . .
C120 C 0.7187(6) 0.9611(6) 1.0857(5) 0.060(3) Uani 1 1 d . . . . .
H120 H 0.758343 0.986851 1.095577 0.072 Uiso 1 1 calc R U . . .
C121 C 0.7111(6) 0.9413(5) 1.0333(5) 0.055(3) Uani 1 1 d . . . . .
C122 C 0.6780(6) 0.9675(6) 1.1816(5) 0.062(3) Uani 1 1 d . . . . .
C123 C 0.6206(8) 0.9445(8) 1.2187(6) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.629177 0.961634 1.254501 0.124 Uiso 1 1 calc R U . . .
H12B H 0.622471 0.903029 1.220200 0.124 Uiso 1 1 calc R U . . .
H12C H 0.572931 0.954001 1.205590 0.124 Uiso 1 1 calc R U . . .
C124 C 0.6762(9) 1.0332(8) 1.1831(6) 0.092(5) Uani 1 1 d . . . . .
H12D H 0.626118 1.043898 1.179629 0.138 Uiso 1 1 calc R U . . .
H12E H 0.704513 1.048646 1.153585 0.138 Uiso 1 1 calc R U . . .
H12F H 0.696864 1.048583 1.217023 0.138 Uiso 1 1 calc R U . . .
C125 C 0.7553(7) 0.9534(8) 1.2035(6) 0.081(4) Uani 1 1 d . . . . .
H12G H 0.760117 0.965568 1.241169 0.121 Uiso 1 1 calc R U . . .
H12H H 0.792727 0.973613 1.182955 0.121 Uiso 1 1 calc R U . . .
H12I H 0.760823 0.912235 1.200063 0.121 Uiso 1 1 calc R U . . .
C126 C 0.7743(6) 0.9554(5) 0.9950(5) 0.054(3) Uani 1 1 d . . . . .
H12J H 0.756877 0.950350 0.957626 0.065 Uiso 1 1 calc R U . . .
H12K H 0.791928 0.995726 1.000839 0.065 Uiso 1 1 calc R U . . .
C127 C 0.8345(6) 0.8638(5) 0.9788(5) 0.054(3) Uani 1 1 d . . . . .
C128 C 0.8361(5) 0.9166(5) 1.0046(5) 0.054(3) Uani 1 1 d . . . . .
C129 C 0.8911(6) 0.9333(6) 1.0408(5) 0.059(3) Uani 1 1 d . . . . .
H129 H 0.891131 0.969677 1.058365 0.071 Uiso 1 1 calc R U . . .
C130 C 0.9463(6) 0.8973(6) 1.0518(6) 0.064(3) Uani 1 1 d . . . . .
C131 C 0.9473(7) 0.8455(6) 1.0245(7) 0.075(4) Uani 1 1 d . . . . .
H131 H 0.985915 0.821550 1.030567 0.090 Uiso 1 1 calc R U . . .
C132 C 0.8929(6) 0.8281(6) 0.9883(6) 0.061(3) Uani 1 1 d . . . . .
C133 C 1.0068(7) 0.9195(8) 1.0937(6) 0.077(4) Uani 1 1 d . . . . .
C134 C 1.0643(9) 0.8767(9) 1.0992(8) 0.105(6) Uani 1 1 d . . . . .
H13A H 1.088753 0.872012 1.065055 0.158 Uiso 1 1 calc R U . . .
H13B H 1.041666 0.839963 1.109306 0.158 Uiso 1 1 calc R U . . .
H13C H 1.099552 0.890473 1.126657 0.158 Uiso 1 1 calc R U . . .
C135 C 1.0459(8) 0.9745(8) 1.0770(7) 0.089(5) Uani 1 1 d . . . . .
H13D H 1.011042 1.003961 1.073453 0.134 Uiso 1 1 calc R U . . .
H13E H 1.069286 0.968061 1.042705 0.134 Uiso 1 1 calc R U . . .
H13F H 1.082470 0.986844 1.104026 0.134 Uiso 1 1 calc R U . . .
C136 C 0.9714(11) 0.9302(10) 1.1476(8) 0.114(7) Uani 1 1 d . . . . .
H13G H 1.008221 0.944901 1.173588 0.171 Uiso 1 1 calc R U . . .
H13H H 0.948720 0.894334 1.159977 0.171 Uiso 1 1 calc R U . . .
H13I H 0.934584 0.958069 1.143709 0.171 Uiso 1 1 calc R U . . .
C137 C 0.8941(6) 0.7704(6) 0.9589(6) 0.070(4) Uani 1 1 d . . . . .
H13J H 0.870809 0.772466 0.923347 0.084 Uiso 1 1 calc R U . . .
H13K H 0.944722 0.760360 0.953666 0.084 Uiso 1 1 calc R U . . .
C138 C 0.7817(6) 0.7053(6) 0.9777(5) 0.062(3) Uani 1 1 d . . . . .
C139 C 0.8541(6) 0.7246(5) 0.9909(5) 0.056(3) Uani 1 1 d . . . . .
C140 C 0.8864(6) 0.7031(5) 1.0354(6) 0.064(3) Uani 1 1 d . . . . .
H140 H 0.934493 0.716177 1.044521 0.077 Uiso 1 1 calc R U . . .
C141 C 0.8520(6) 0.6639(5) 1.0667(6) 0.061(3) Uani 1 1 d . . . . .
C142 C 0.7789(6) 0.6477(6) 1.0545(5) 0.060(3) Uani 1 1 d . . . . .
H142 H 0.753275 0.622015 1.076991 0.072 Uiso 1 1 calc R U . . .
C143 C 0.7435(6) 0.6683(5) 1.0107(5) 0.055(3) Uani 1 1 d . . . . .
C144 C 0.8918(7) 0.6382(6) 1.1146(6) 0.064(3) Uani 1 1 d . . . . .
C145 C 0.9336(9) 0.6860(7) 1.1458(7) 0.081(4) Uani 1 1 d . . . . .
H14A H 0.902366 0.717680 1.152053 0.122 Uiso 1 1 calc R U . . .
H14B H 0.975708 0.699249 1.125298 0.122 Uiso 1 1 calc R U . . .
H14C H 0.949785 0.671966 1.180001 0.122 Uiso 1 1 calc R U . . .
C146 C 0.9467(11) 0.5985(10) 1.0902(8) 0.116(7) Uani 1 1 d . . . . .
H14D H 0.971864 0.579790 1.118842 0.174 Uiso 1 1 calc R U . . .
H14E H 0.981958 0.620839 1.069439 0.174 Uiso 1 1 calc R U . . .
H14F H 0.921306 0.569506 1.066916 0.174 Uiso 1 1 calc R U . . .
C147 C 0.8431(8) 0.6056(7) 1.1489(6) 0.078(4) Uani 1 1 d . . . . .
H14G H 0.870798 0.590667 1.178344 0.117 Uiso 1 1 calc R U . . .
H14H H 0.818965 0.573881 1.128186 0.117 Uiso 1 1 calc R U . . .
H14I H 0.806850 0.630402 1.163279 0.117 Uiso 1 1 calc R U . . .
C148 C 0.6630(6) 0.6551(6) 1.0035(5) 0.060(3) Uani 1 1 d . . . . .
H14J H 0.648826 0.660371 0.965907 0.072 Uiso 1 1 calc R U . . .
H14K H 0.650853 0.614882 1.012161 0.072 Uiso 1 1 calc R U . . .
C149 C 0.6158(7) 0.9322(5) 0.9303(5) 0.058(3) Uani 1 1 d . . . . .
H14L H 0.626149 0.922603 0.892575 0.070 Uiso 1 1 calc R U . . .
H14M H 0.641006 0.969438 0.939926 0.070 Uiso 1 1 calc R U . . .
C150 C 0.5335(7) 0.9357(7) 0.9377(7) 0.079(4) Uani 1 1 d . . . . .
H15A H 0.507884 0.899368 0.925644 0.095 Uiso 1 1 calc R U . . .
H15B H 0.522766 0.942665 0.975823 0.095 Uiso 1 1 calc R U . . .
C151 C 0.5090(9) 0.9839(8) 0.9052(8) 0.100(6) Uani 1 1 d . . . . .
H15C H 0.535946 1.019357 0.916573 0.151 Uiso 1 1 calc R U . . .
H15D H 0.457256 0.987927 0.910401 0.151 Uiso 1 1 calc R U . . .
H15E H 0.517920 0.975747 0.867384 0.151 Uiso 1 1 calc R U . . .
C152 C 0.7469(9) 0.6805(9) 0.8872(7) 0.094(4) Uani 1 1 d D U . . .
H15F H 0.743206 0.642262 0.902790 0.113 Uiso 0.61(3) 1 calc R U P C 1
H15G H 0.702469 0.684458 0.865638 0.113 Uiso 0.61(3) 1 calc R U P C 1
H15H H 0.789420 0.657497 0.892042 0.113 Uiso 0.39(3) 1 calc R U P C 2
H15I H 0.703685 0.654743 0.892964 0.113 Uiso 0.39(3) 1 calc R U P C 2
C153 C 0.8064(16) 0.6833(15) 0.8531(12) 0.110(7) Uani 0.61(3) 1 d D U P C 1
H15J H 0.804369 0.648859 0.829306 0.133 Uiso 0.61(3) 1 calc R U P C 1
H15K H 0.851451 0.683435 0.874739 0.133 Uiso 0.61(3) 1 calc R U P C 1
C154 C 0.8086(11) 0.7335(10) 0.8210(9) 0.121(6) Uani 1 1 d D U . . .
H15L H 0.850904 0.733568 0.797966 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15M H 0.764590 0.733171 0.798895 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15N H 0.811675 0.767749 0.844331 0.181 Uiso 0.61(3) 1 calc R U P C 1
H15O H 0.807480 0.743595 0.783388 0.181 Uiso 0.39(3) 1 calc R U P C 2
H15P H 0.807532 0.768194 0.843539 0.181 Uiso 0.39(3) 1 calc R U P C 2
H15Q H 0.852847 0.714217 0.828540 0.181 Uiso 0.39(3) 1 calc R U P C 2
C15X C 0.745(2) 0.695(2) 0.8322(13) 0.095(7) Uani 0.39(3) 1 d D U P C 2
H15R H 0.700223 0.714277 0.824302 0.113 Uiso 0.39(3) 1 calc R U P C 2
H15S H 0.745654 0.660163 0.809265 0.113 Uiso 0.39(3) 1 calc R U P C 2
O17 O 0.6674(5) 0.8107(4) 0.8645(3) 0.062(2) Uani 1 1 d . . . . .
O18 O 0.5456(4) 0.7990(4) 0.8614(3) 0.064(2) Uani 1 1 d . . . . .
C155 C 0.6056(7) 0.8132(5) 0.8405(5) 0.060(3) Uani 1 1 d . . . . .
C156 C 0.6058(10) 0.8337(7) 0.7859(5) 0.082(4) Uani 1 1 d . . . . .
H15T H 0.613529 0.801975 0.760815 0.123 Uiso 1 1 calc R U . . .
H15U H 0.644686 0.863394 0.782416 0.123 Uiso 1 1 calc R U . . .
H15V H 0.559257 0.849574 0.777886 0.123 Uiso 1 1 calc R U . . .
C157 C 0.2371(6) 0.6093(6) 0.8633(5) 0.063(3) Uani 1 1 d . . . . .
C158 C 0.1861(7) 0.6438(5) 0.8382(4) 0.056(3) Uani 1 1 d . . . . .
C159 C 0.1123(6) 0.6331(6) 0.8504(5) 0.062(3) Uani 1 1 d . . . . .
H159 H 0.077330 0.652271 0.830924 0.074 Uiso 1 1 calc R U . . .
C160 C 0.0887(7) 0.5965(5) 0.8889(5) 0.058(3) Uani 1 1 d . . . . .
C161 C 0.1394(7) 0.5626(6) 0.9117(6) 0.067(3) Uani 1 1 d . . . . .
H161 H 0.123954 0.533944 0.935602 0.081 Uiso 1 1 calc R U . . .
C162 C 0.2126(6) 0.5705(6) 0.8997(5) 0.059(3) Uani 1 1 d . . . . .
C163 C 0.0089(7) 0.5938(6) 0.9031(6) 0.070(3) Uani 1 1 d . . . . .
C164 C -0.0126(9) 0.6515(8) 0.9240(8) 0.099(5) Uani 1 1 d . . . . .
H16A H 0.014718 0.662120 0.956775 0.148 Uiso 1 1 calc R U . . .
H16B H -0.064440 0.649562 0.931455 0.148 Uiso 1 1 calc R U . . .
H16C H -0.002077 0.680122 0.897114 0.148 Uiso 1 1 calc R U . . .
C165 C -0.0371(9) 0.5707(9) 0.8543(7) 0.100(6) Uani 1 1 d . . . . .
H16D H -0.036799 0.599614 0.827016 0.150 Uiso 1 1 calc R U . . .
H16E H -0.086869 0.561770 0.865440 0.150 Uiso 1 1 calc R U . . .
H16F H -0.016739 0.536087 0.839694 0.150 Uiso 1 1 calc R U . . .
C166 C -0.0081(8) 0.5503(7) 0.9470(7) 0.082(4) Uani 1 1 d . . . . .
H16G H 0.002186 0.512017 0.933821 0.123 Uiso 1 1 calc R U . . .
H16H H -0.059214 0.550981 0.956364 0.123 Uiso 1 1 calc R U . . .
H16I H 0.021953 0.560424 0.978672 0.123 Uiso 1 1 calc R U . . .
C167 C 0.2671(7) 0.5329(6) 0.9262(5) 0.064(3) Uani 1 1 d . . . . .
H16J H 0.243919 0.494603 0.931938 0.077 Uiso 1 1 calc R U . . .
H16K H 0.308841 0.528420 0.902555 0.077 Uiso 1 1 calc R U . . .
C168 C 0.3571(6) 0.5953(6) 0.9824(5) 0.057(3) Uani 1 1 d . . . . .
C169 C 0.2929(7) 0.5596(5) 0.9790(5) 0.060(3) Uani 1 1 d . . . . .
C170 C 0.2532(6) 0.5539(5) 1.0249(6) 0.062(3) Uani 1 1 d . . . . .
H170 H 0.211278 0.528613 1.023060 0.074 Uiso 1 1 calc R U . . .
C171 C 0.2688(6) 0.5810(5) 1.0721(6) 0.062(3) Uani 1 1 d . . . . .
C172 C 0.3284(6) 0.6200(5) 1.0729(5) 0.057(3) Uani 1 1 d . . . . .
H172 H 0.339224 0.642362 1.104408 0.069 Uiso 1 1 calc R U . . .
C173 C 0.3725(6) 0.6271(5) 1.0291(5) 0.053(3) Uani 1 1 d . . . . .
C174 C 0.2251(7) 0.5695(6) 1.1222(7) 0.075(4) Uani 1 1 d . . . . .
C175 C 0.1458(7) 0.5830(6) 1.1101(6) 0.074(4) Uani 1 1 d . . . . .
H17A H 0.143625 0.623598 1.102909 0.111 Uiso 1 1 calc R U . . .
H17B H 0.115908 0.573738 1.140984 0.111 Uiso 1 1 calc R U . . .
H17C H 0.127755 0.560196 1.078942 0.111 Uiso 1 1 calc R U . . .
C176 C 0.2281(8) 0.5060(6) 1.1360(6) 0.074(4) Uani 1 1 d . . . . .
H17D H 0.213636 0.482012 1.104681 0.111 Uiso 1 1 calc R U . . .
H17E H 0.195046 0.497533 1.165305 0.111 Uiso 1 1 calc R U . . .
H17F H 0.277423 0.498340 1.146892 0.111 Uiso 1 1 calc R U . . .
C177 C 0.2519(10) 0.6066(9) 1.1708(7) 0.099(6) Uani 1 1 d . . . . .
H17G H 0.301947 0.598541 1.179379 0.148 Uiso 1 1 calc R U . . .
H17H H 0.221263 0.598037 1.201369 0.148 Uiso 1 1 calc R U . . .
H17I H 0.249718 0.646993 1.162571 0.148 Uiso 1 1 calc R U . . .
C178 C 0.4325(6) 0.6756(5) 1.0310(5) 0.052(3) Uani 1 1 d . . . . .
H17J H 0.456139 0.677395 1.066657 0.063 Uiso 1 1 calc R U . . .
H17K H 0.469588 0.667005 1.004333 0.063 Uiso 1 1 calc R U . . .
C179 C 0.4048(5) 0.7558(5) 0.9696(4) 0.048(2) Uani 1 1 d . . . . .
C180 C 0.4032(6) 0.7332(5) 1.0198(5) 0.052(3) Uani 1 1 d . . . . .
C181 C 0.3731(6) 0.7619(5) 1.0627(5) 0.054(3) Uani 1 1 d . . . . .
H181 H 0.371985 0.745352 1.096758 0.065 Uiso 1 1 calc R U . . .
C182 C 0.3440(6) 0.8162(5) 1.0558(4) 0.050(2) Uani 1 1 d . . . . .
C183 C 0.3449(6) 0.8374(5) 1.0045(5) 0.050(2) Uani 1 1 d . . . . .
H183 H 0.323974 0.872633 0.998419 0.061 Uiso 1 1 calc R U . . .
C184 C 0.3758(5) 0.8085(5) 0.9618(4) 0.050(2) Uani 1 1 d . . . . .
C185 C 0.3125(6) 0.8462(5) 1.1030(5) 0.056(3) Uani 1 1 d . . . . .
C186 C 0.3684(7) 0.8580(7) 1.1476(5) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.387622 0.821984 1.158187 0.104 Uiso 1 1 calc R U . . .
H18B H 0.345692 0.876081 1.178231 0.104 Uiso 1 1 calc R U . . .
H18C H 0.407900 0.883400 1.134905 0.104 Uiso 1 1 calc R U . . .
C187 C 0.2818(9) 0.9035(6) 1.0891(6) 0.077(4) Uani 1 1 d . . . . .
H18D H 0.320163 0.928590 1.074525 0.115 Uiso 1 1 calc R U . . .
H18E H 0.262829 0.921415 1.121349 0.115 Uiso 1 1 calc R U . . .
H18F H 0.242741 0.896789 1.062565 0.115 Uiso 1 1 calc R U . . .
C188 C 0.2504(7) 0.8088(6) 1.1273(6) 0.069(3) Uani 1 1 d . . . . .
H18G H 0.213577 0.798490 1.099820 0.103 Uiso 1 1 calc R U . . .
H18H H 0.228659 0.830077 1.156571 0.103 Uiso 1 1 calc R U . . .
H18I H 0.269695 0.774029 1.140993 0.103 Uiso 1 1 calc R U . . .
C189 C 0.3721(6) 0.8345(6) 0.9064(5) 0.056(3) Uani 1 1 d . . . . .
H18J H 0.376514 0.876643 0.910051 0.067 Uiso 1 1 calc R U . . .
H18K H 0.412498 0.821918 0.884453 0.067 Uiso 1 1 calc R U . . .
C190 C 0.2926(7) 0.7676(6) 0.8456(5) 0.064(3) Uani 1 1 d . . . . .
C191 C 0.2999(6) 0.8155(6) 0.8793(5) 0.061(3) Uani 1 1 d . . . . .
C192 C 0.2391(6) 0.8463(5) 0.8915(5) 0.055(3) Uani 1 1 d . . . . .
H192 H 0.244601 0.880355 0.912889 0.066 Uiso 1 1 calc R U . . .
C193 C 0.1709(6) 0.8271(6) 0.8723(4) 0.058(3) Uani 1 1 d . . . . .
C194 C 0.1656(8) 0.7781(6) 0.8405(6) 0.071(4) Uani 1 1 d . . . . .
H194 H 0.119440 0.766138 0.825971 0.085 Uiso 1 1 calc R U . . .
C195 C 0.2236(7) 0.7449(6) 0.8283(5) 0.063(3) Uani 1 1 d . . . . .
C196 C 0.1048(7) 0.8632(6) 0.8833(5) 0.060(3) Uani 1 1 d . U . . .
C197 C 0.1072(9) 0.8859(9) 0.9414(7) 0.102(5) Uani 1 1 d . U . . .
H19D H 0.144227 0.917296 0.945449 0.154 Uiso 1 1 calc R U . . .
H19E H 0.119026 0.855200 0.965036 0.154 Uiso 1 1 calc R U . . .
H19F H 0.060031 0.899650 0.950883 0.154 Uiso 1 1 calc R U . . .
C198 C 0.1021(9) 0.9120(8) 0.8466(9) 0.101(5) Uani 1 1 d . U . . .
H19G H 0.098590 0.897382 0.809590 0.151 Uiso 1 1 calc R U . . .
H19H H 0.146177 0.936865 0.851322 0.151 Uiso 1 1 calc R U . . .
H19I H 0.059912 0.933748 0.854724 0.151 Uiso 1 1 calc R U . . .
C199 C 0.0355(8) 0.8259(7) 0.8787(7) 0.082(4) Uani 1 1 d . U . . .
H19J H -0.003884 0.845976 0.895049 0.123 Uiso 1 1 calc R U . . .
H19K H 0.041664 0.790295 0.897010 0.123 Uiso 1 1 calc R U . . .
H19L H 0.023937 0.817431 0.840971 0.123 Uiso 1 1 calc R U . . .
C200 C 0.2092(6) 0.6869(6) 0.7998(5) 0.060(3) Uani 1 1 d . . . . .
H20D H 0.171132 0.689574 0.772129 0.072 Uiso 1 1 calc R U . . .
H20E H 0.253716 0.675487 0.781982 0.072 Uiso 1 1 calc R U . . .
C201 C 0.4436(8) 0.5501(7) 0.9256(8) 0.087(5) Uani 1 1 d . . . . .
H20F H 0.418492 0.516108 0.940757 0.104 Uiso 1 1 calc R U . . .
H20G H 0.444371 0.544481 0.886393 0.104 Uiso 1 1 calc R U . . .
C202 C 0.5186(7) 0.5568(7) 0.9469(6) 0.071(3) Uani 1 1 d . . . . .
H20H H 0.518900 0.554506 0.986226 0.085 Uiso 1 1 calc R U . . .
H20I H 0.541399 0.594149 0.937349 0.085 Uiso 1 1 calc R U . . .
C203 C 0.5614(9) 0.5066(8) 0.9211(8) 0.098(5) Uani 1 1 d . . . . .
H20J H 0.540779 0.469973 0.933255 0.146 Uiso 1 1 calc R U . . .
H20K H 0.612367 0.511331 0.931993 0.146 Uiso 1 1 calc R U . . .
H20L H 0.557398 0.507475 0.882195 0.146 Uiso 1 1 calc R U . . .
C204 C 0.3932(7) 0.7649(7) 0.7898(6) 0.079(4) Uani 1 1 d . . . . .
H20M H 0.443553 0.753153 0.792192 0.095 Uiso 1 1 calc R U . . .
H20N H 0.394410 0.806807 0.795443 0.095 Uiso 1 1 calc R U . . .
C205 C 0.3634(8) 0.7497(8) 0.7345(5) 0.083(5) Uani 1 1 d . . . . .
H20O H 0.360539 0.707725 0.729006 0.100 Uiso 1 1 calc R U . . .
H20P H 0.313885 0.762976 0.731254 0.100 Uiso 1 1 calc R U . . .
C206 C 0.4102(8) 0.7764(8) 0.6925(6) 0.084(4) Uani 1 1 d . . . . .
H20Q H 0.415968 0.817617 0.699466 0.126 Uiso 1 1 calc R U . . .
H20R H 0.387384 0.768738 0.657354 0.126 Uiso 1 1 calc R U . . .
H20S H 0.457655 0.760125 0.693187 0.126 Uiso 1 1 calc R U . . .
O23 O 0.4665(5) 0.6486(5) 0.8300(4) 0.074(3) Uani 1 1 d . . . . .
O24 O 0.5687(4) 0.6749(4) 0.8746(3) 0.061(2) Uani 1 1 d . . . . .
C207 C 0.5340(7) 0.6487(7) 0.8365(5) 0.072(4) Uani 1 1 d . . . . .
C208 C 0.5751(8) 0.6159(9) 0.7971(6) 0.099(6) Uani 1 1 d . . . . .
H20T H 0.543470 0.585001 0.781080 0.149 Uiso 1 1 calc R U . . .
H20U H 0.616125 0.599812 0.815007 0.149 Uiso 1 1 calc R U . . .
H20V H 0.592786 0.641206 0.769200 0.149 Uiso 1 1 calc R U . . .
N1 N 0.3237(12) 0.2824(8) 0.3026(6) 0.127(6) Uani 1 1 d D U . . .
C209 C 0.2669(9) 0.2961(7) 0.3954(5) 0.076(4) Uani 1 1 d D U . . .
H20W H 0.305733 0.296322 0.422228 0.114 Uiso 1 1 calc R U . . .
H20X H 0.231045 0.264904 0.402061 0.114 Uiso 1 1 calc R U . . .
H20Y H 0.243728 0.332471 0.397396 0.114 Uiso 1 1 calc R U . . .
C210 C 0.2965(10) 0.2880(7) 0.3433(5) 0.087(4) Uani 1 1 d D U . . .
N2 N -0.4114(7) 0.2354(6) 0.4781(7) 0.098(4) Uani 1 1 d D . . . .
C211 C -0.2953(6) 0.2153(6) 0.5307(6) 0.067(3) Uani 1 1 d D . . . .
H21D H -0.256374 0.242761 0.520802 0.101 Uiso 1 1 calc R U . . .
H21E H -0.281320 0.176508 0.522115 0.101 Uiso 1 1 calc R U . . .
H21F H -0.303983 0.219208 0.569037 0.101 Uiso 1 1 calc R U . . .
C212 C -0.3602(7) 0.2260(6) 0.5016(6) 0.076(4) Uani 1 1 d D . . . .
N3 N 0.7983(15) 0.7830(10) 1.1993(6) 0.158(9) Uani 1 1 d D . . . .
C213 C 0.7679(8) 0.8048(6) 1.1018(5) 0.069(3) Uani 1 1 d D . . . .
H21G H 0.806836 0.829334 1.087047 0.104 Uiso 1 1 calc R U . . .
H21H H 0.722289 0.823674 1.099390 0.104 Uiso 1 1 calc R U . . .
H21I H 0.763620 0.768465 1.081576 0.104 Uiso 1 1 calc R U . . .
C214 C 0.7841(10) 0.7946(7) 1.1565(6) 0.087(4) Uani 1 1 d D . . . .
N4 N 0.0925(7) 0.7364(7) 1.0338(7) 0.102(5) Uani 1 1 d D . . . .
C215 C 0.2028(7) 0.7071(6) 0.9798(6) 0.075(4) Uani 1 1 d D . . . .
H21J H 0.212963 0.667924 0.988223 0.112 Uiso 1 1 calc R U . . .
H21K H 0.245176 0.732588 0.988864 0.112 Uiso 1 1 calc R U . . .
H21L H 0.191805 0.709069 0.941595 0.112 Uiso 1 1 calc R U . . .
C216 C 0.1418(7) 0.7244(7) 1.0100(7) 0.080(4) Uani 1 1 d D . . . .
N5 N 0.2423(9) 0.4724(7) 0.6699(6) 0.103(5) Uani 1 1 d D . . . .
C217 C 0.3463(10) 0.4059(7) 0.6568(7) 0.097(5) Uani 1 1 d D . . . .
H21M H 0.368393 0.412456 0.622065 0.145 Uiso 1 1 calc R U . . .
H21N H 0.327809 0.366063 0.658235 0.145 Uiso 1 1 calc R U . . .
H21O H 0.382507 0.414038 0.685133 0.145 Uiso 1 1 calc R U . . .
C218 C 0.2880(9) 0.4425(7) 0.6639(6) 0.079(4) Uani 1 1 d D . . . .
N6 N -0.0060(9) 0.4414(7) 0.7592(7) 0.111(5) Uani 1 1 d D . . . .
C219 C 0.1005(11) 0.5180(8) 0.7552(9) 0.111(6) Uani 1 1 d D . . . .
H21P H 0.118316 0.526753 0.791607 0.167 Uiso 1 1 calc R U . . .
H21Q H 0.085468 0.553019 0.739127 0.167 Uiso 1 1 calc R U . . .
H21R H 0.138967 0.502182 0.733980 0.167 Uiso 1 1 calc R U . . .
C220 C 0.0395(11) 0.4770(7) 0.7565(8) 0.097(6) Uani 1 1 d D . . . .
N7 N 0.418(2) 0.4894(12) 0.7769(15) 0.245(16) Uani 1 1 d D U . . .
C221 C 0.3467(12) 0.5703(9) 0.7428(8) 0.113(6) Uani 1 1 d D U . . .
H22C H 0.381270 0.603288 0.741015 0.170 Uiso 1 1 calc R U . . .
H22D H 0.306566 0.579930 0.765830 0.170 Uiso 1 1 calc R U . . .
H22E H 0.327971 0.559868 0.706907 0.170 Uiso 1 1 calc R U . . .
C222 C 0.381(2) 0.5241(11) 0.7638(12) 0.177(11) Uani 1 1 d D U . . .
N8 N 0.4962(12) 0.9426(8) 0.7367(9) 0.134(7) Uani 1 1 d D U . . .
C223 C 0.6031(13) 1.0181(10) 0.7433(10) 0.133(7) Uani 1 1 d D U . . .
H22F H 0.640820 1.006395 0.767603 0.199 Uiso 1 1 calc R U . . .
H22G H 0.587546 1.055588 0.754998 0.199 Uiso 1 1 calc R U . . .
H22H H 0.622129 1.020336 0.707144 0.199 Uiso 1 1 calc R U . . .
C224 C 0.5424(12) 0.9771(8) 0.7436(9) 0.115(6) Uani 1 1 d D U . . .
N9 N 0.7339(12) 0.9676(9) 0.8261(8) 0.134(6) Uani 1 1 d D U . . .
C225 C 0.8332(15) 0.8979(10) 0.8383(10) 0.158(10) Uani 1 1 d D U . . .
H22I H 0.881624 0.916934 0.841138 0.237 Uiso 1 1 calc R U . . .
H22J H 0.822908 0.877123 0.870859 0.237 Uiso 1 1 calc R U . . .
H22K H 0.830863 0.871204 0.807548 0.237 Uiso 1 1 calc R U . . .
C226 C 0.7816(13) 0.9392(9) 0.8317(8) 0.110(6) Uani 1 1 d D U . . .
N10 N 0.8415(19) 1.0678(13) 0.7555(15) 0.238(17) Uani 1 1 d D U . . .
C227 C 0.8524(16) 0.9816(15) 0.6961(15) 0.207(16) Uani 1 1 d D U . . .
H22L H 0.897690 0.968994 0.681248 0.311 Uiso 1 1 calc R U . . .
H22M H 0.821221 0.993422 0.667109 0.311 Uiso 1 1 calc R U . . .
H22N H 0.827850 0.950229 0.714756 0.311 Uiso 1 1 calc R U . . .
C228 C 0.868(3) 1.0296(19) 0.7333(18) 0.269(19) Uani 1 1 d D 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 101.3(4) . . ?
O3 Zn1 O1 155.0(3) . . ?
O5 Zn1 O1 103.7(3) . . ?
O3 Zn1 O2 90.3(3) . . ?
O5 Zn1 O2 93.8(3) . . ?
O1 Zn1 O2 88.4(3) . . ?
O3 Zn1 O4 88.3(3) . . ?
O5 Zn1 O4 96.3(3) . . ?
O1 Zn1 O4 88.7(3) . . ?
O2 Zn1 O4 169.9(3) . . ?
O1 Zn2 O9 125.1(3) . . ?
O1 Zn2 O6 105.7(4) . . ?
O9 Zn2 O6 106.3(4) . . ?
O1 Zn2 O12 110.1(3) . . ?
O9 Zn2 O12 106.7(3) . . ?
O6 Zn2 O12 100.2(4) . . ?
O7 Zn3 O9 153.8(4) . . ?
O7 Zn3 O11 103.3(4) . . ?
O9 Zn3 O11 102.7(3) . . ?
O7 Zn3 O8 91.4(4) . . ?
O9 Zn3 O8 88.8(3) . . ?
O11 Zn3 O8 95.5(4) . . ?
O7 Zn3 O10 87.2(4) . . ?
O9 Zn3 O10 87.6(3) . . ?
O11 Zn3 O10 95.4(4) . . ?
O8 Zn3 O10 169.0(3) . . ?
C1 O1 Zn2 123.0(6) . . ?
C1 O1 Zn1 126.0(6) . . ?
Zn2 O1 Zn1 111.0(3) . . ?
C12 O2 C45 119.2(11) . . ?
C12 O2 Zn1 115.8(7) . . ?
C45 O2 Zn1 122.7(9) . . ?
C23 O3 Zn1 144.2(7) . . ?
C34 O4 C48 112.2(9) . . ?
C34 O4 Zn1 116.5(6) . . ?
C48 O4 Zn1 129.0(7) . . ?
C53 O7 Zn3 136.3(9) . . ?
C64 O8 C97 114.3(11) . . ?
C64 O8 Zn3 116.6(8) . . ?
C97 O8 Zn3 128.0(7) . . ?
C75 O9 Zn2 117.2(6) . . ?
C75 O9 Zn3 129.1(6) . . ?
Zn2 O9 Zn3 113.6(4) . . ?
C86 O10 C100 117.3(12) . . ?
C86 O10 Zn3 118.4(7) . . ?
C100 O10 Zn3 119.9(10) . . ?
O1 C1 C2 120.1(11) . . ?
O1 C1 C6 120.7(12) . . ?
C2 C1 C6 119.0(10) . . ?
C1 C2 C3 119.8(13) . . ?
C1 C2 C44 121.8(9) . . ?
C3 C2 C44 118.4(12) . . ?
C4 C3 C2 123.3(14) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 114.9(12) . . ?
C3 C4 C7 123.6(17) . . ?
C5 C4 C7 121.5(16) . . ?
C6 C5 C4 124.8(14) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C5 C6 C1 118.1(13) . . ?
C5 C6 C11 121.0(12) . . ?
C1 C6 C11 120.6(11) . . ?
C4 C7 C10X 114(3) . . ?
C4 C7 C10 109.3(17) . . ?
C4 C7 C8X 106(5) . . ?
C10X C7 C8X 108(4) . . ?
C4 C7 C8 110.7(16) . . ?
C10 C7 C8 106(2) . . ?
C4 C7 C9 107.4(16) . . ?
C10 C7 C9 111.9(18) . . ?
C8 C7 C9 111.3(18) . . ?
C4 C7 C9X 106(3) . . ?
C10X C7 C9X 112(3) . . ?
C8X C7 C9X 111(3) . . ?
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 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 109.9(10) . . ?
C13 C11 H11A 109.7 . . ?
C6 C11 H11A 109.7 . . ?
C13 C11 H11B 109.7 . . ?
C6 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 O2 119.3(10) . . ?
C13 C12 C17 122.5(11) . . ?
O2 C12 C17 118.2(11) . . ?
C12 C13 C14 118.7(11) . . ?
C12 C13 C11 122.9(10) . . ?
C14 C13 C11 118.1(11) . . ?
C15 C14 C13 121.7(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.4(12) . . ?
C14 C15 C18 121.7(12) . . ?
C16 C15 C18 120.8(11) . . ?
C15 C16 C17 124.0(11) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C12 115.6(12) . . ?
C16 C17 C22 120.0(10) . . ?
C12 C17 C22 124.2(11) . . ?
C15 C18 C21 113.1(11) . . ?
C15 C18 C20 107.9(12) . . ?
C21 C18 C20 111.7(14) . . ?
C15 C18 C19 111.1(11) . . ?
C21 C18 C19 105.8(13) . . ?
C20 C18 C19 107.1(13) . . ?
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 . . ?
C17 C22 C24 111.4(12) . . ?
C17 C22 H22A 109.3 . . ?
C24 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C24 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C28 122.0(10) . . ?
O3 C23 C24 120.5(10) . . ?
C28 C23 C24 117.5(10) . . ?
C25 C24 C23 120.4(11) . . ?
C25 C24 C22 120.6(10) . . ?
C23 C24 C22 119.0(10) . . ?
C26 C25 C24 122.7(11) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 115.7(11) . . ?
C25 C26 C29 124.1(10) . . ?
C27 C26 C29 120.1(11) . . ?
C28 C27 C26 123.5(11) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C23 120.1(10) . . ?
C27 C28 C33 121.6(10) . . ?
C23 C28 C33 118.3(9) . . ?
C31 C29 C32 109.6(13) . . ?
C31 C29 C26 109.1(11) . . ?
C32 C29 C26 109.1(11) . . ?
C31 C29 C30 109.4(13) . . ?
C32 C29 C30 109.1(14) . . ?
C26 C29 C30 110.5(11) . . ?
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 109.4(9) . . ?
C35 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C35 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C39 C34 C35 121.5(10) . . ?
C39 C34 O4 117.6(9) . . ?
C35 C34 O4 120.8(9) . . ?
C36 C35 C34 118.1(10) . . ?
C36 C35 C33 118.7(10) . . ?
C34 C35 C33 123.0(10) . . ?
C35 C36 C37 121.9(10) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.6(10) . . ?
C38 C37 C40 123.7(10) . . ?
C36 C37 C40 118.7(10) . . ?
C37 C38 C39 121.7(11) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C34 C39 C38 118.9(10) . . ?
C34 C39 C44 121.7(10) . . ?
C38 C39 C44 119.1(10) . . ?
C43 C40 C41 110.7(14) . . ?
C43 C40 C42 109.1(15) . . ?
C41 C40 C42 109.6(13) . . ?
C43 C40 C37 110.0(11) . . ?
C41 C40 C37 108.8(11) . . ?
C42 C40 C37 108.6(12) . . ?
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 . . ?
C2 C44 C39 111.3(10) . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44B 109.4 . . ?
C39 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 O2 113(2) . . ?
C46 C45 H45A 109.1 . . ?
O2 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
O2 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 104.1(18) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C48 C49 111.9(9) . . ?
O4 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
O4 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 112.1(11) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O5 Zn1 132.3(8) . . ?
C51 O6 Zn2 121.5(8) . . ?
O6 C51 O5 124.1(10) . . ?
O6 C51 C52 119.9(12) . . ?
O5 C51 C52 116.0(12) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 O7 121.9(13) . . ?
C54 C53 C58 120.5(14) . . ?
O7 C53 C58 116.8(17) . . ?
C53 C54 C55 120.2(14) . . ?
C53 C54 C96 122.3(13) . . ?
C55 C54 C96 116.7(18) . . ?
C56 C55 C54 121.8(18) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 115.4(14) . . ?
C55 C56 C59 122.3(18) . . ?
C57 C56 C59 122.3(15) . . ?
C58 C57 C56 124.5(15) . . ?
C58 C57 H57 117.7 . . ?
C56 C57 H57 117.7 . . ?
C57 C58 C53 116.3(17) . . ?
C57 C58 C63 122.5(14) . . ?
C53 C58 C63 120.7(13) . . ?
C56 C59 C60 114.4(14) . . ?
C56 C59 C62 108.5(14) . . ?
C60 C59 C62 107.2(14) . . ?
C56 C59 C61 108.9(13) . . ?
C60 C59 C61 109.1(17) . . ?
C62 C59 C61 108.7(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 C65 110.8(13) . . ?
C58 C63 H63A 109.5 . . ?
C65 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C65 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C69 121.8(12) . . ?
C65 C64 O8 121.6(11) . . ?
C69 C64 O8 116.6(10) . . ?
C64 C65 C66 119.3(12) . . ?
C64 C65 C63 122.7(12) . . ?
C66 C65 C63 117.3(11) . . ?
C65 C66 C67 121.7(11) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 116.8(11) . . ?
C68 C67 C70 121.9(11) . . ?
C66 C67 C70 121.2(10) . . ?
C69 C68 C67 122.8(11) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C68 C69 C64 117.4(10) . . ?
C68 C69 C74 119.2(10) . . ?
C64 C69 C74 123.3(10) . . ?
C72 C70 C67 110.6(12) . . ?
C72 C70 C71 108.8(14) . . ?
C67 C70 C71 111.3(11) . . ?
C72 C70 C73 108.7(14) . . ?
C67 C70 C73 110.7(10) . . ?
C71 C70 C73 106.5(13) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C76 C74 C69 110.0(9) . . ?
C76 C74 H74A 109.7 . . ?
C69 C74 H74A 109.7 . . ?
C76 C74 H74B 109.7 . . ?
C69 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
O9 C75 C80 120.6(11) . . ?
O9 C75 C76 119.2(10) . . ?
C80 C75 C76 120.2(11) . . ?
C75 C76 C77 117.3(10) . . ?
C75 C76 C74 123.9(10) . . ?
C77 C76 C74 118.8(10) . . ?
C78 C77 C76 123.4(11) . . ?
C78 C77 H77 118.3 . . ?
C76 C77 H77 118.3 . . ?
C79 C78 C77 116.1(10) . . ?
C79 C78 C81 120.6(10) . . ?
C77 C78 C81 123.3(11) . . ?
C78 C79 C80 122.9(11) . . ?
C78 C79 H79 118.6 . . ?
C80 C79 H79 118.6 . . ?
C75 C80 C79 120.0(12) . . ?
C75 C80 C85 120.9(11) . . ?
C79 C80 C85 119.1(11) . . ?
C82 C81 C78 110.3(10) . . ?
C82 C81 C84 107.1(11) . . ?
C78 C81 C84 110.7(10) . . ?
C82 C81 C83 108.7(11) . . ?
C78 C81 C83 112.5(11) . . ?
C84 C81 C83 107.3(12) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C85 C80 110.5(9) . . ?
C87 C85 H85A 109.5 . . ?
C80 C85 H85A 109.5 . . ?
C87 C85 H85B 109.5 . . ?
C80 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C87 C86 C91 123.6(15) . . ?
C87 C86 O10 119.5(10) . . ?
C91 C86 O10 116.9(14) . . ?
C86 C87 C88 118.6(12) . . ?
C86 C87 C85 121.4(12) . . ?
C88 C87 C85 119.7(12) . . ?
C89 C88 C87 124.1(16) . . ?
C89 C88 H88 118.0 . . ?
C87 C88 H88 118.0 . . ?
C88 C89 C90 115.5(15) . . ?
C88 C89 C92 125.3(16) . . ?
C90 C89 C92 119.1(13) . . ?
C89 C90 C91 126.2(12) . . ?
C89 C90 H90 116.9 . . ?
C91 C90 H90 116.9 . . ?
C86 C91 C96 126.3(17) . . ?
C86 C91 C90 111.8(14) . . ?
C96 C91 C90 121.5(13) . . ?
C93 C92 C95 105.1(18) . . ?
C93 C92 C94 111.3(19) . . ?
C95 C92 C94 109.6(14) . . ?
C93 C92 C89 111.3(13) . . ?
C95 C92 C89 109.8(15) . . ?
C94 C92 C89 109.7(16) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 C54 113.4(12) . . ?
C91 C96 H96A 108.9 . . ?
C54 C96 H96A 108.9 . . ?
C91 C96 H96B 108.9 . . ?
C54 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
O8 C97 C98 113.4(13) . . ?
O8 C97 H97A 108.9 . . ?
C98 C97 H97A 108.9 . . ?
O8 C97 H97B 108.9 . . ?
C98 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
C99 C98 C97 112.7(14) . . ?
C99 C98 H98A 109.1 . . ?
C97 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O10 C100 C101 108.7(11) . . ?
O10 C100 H10G 109.9 . . ?
C101 C100 H10G 109.9 . . ?
O10 C100 H10H 109.9 . . ?
C101 C100 H10H 109.9 . . ?
H10G C100 H10H 108.3 . . ?
C100 C101 C102 109.1(15) . . ?
C100 C101 H10I 109.9 . . ?
C102 C101 H10I 109.9 . . ?
C100 C101 H10J 109.9 . . ?
C102 C101 H10J 109.9 . . ?
H10I C101 H10J 108.3 . . ?
C101 C102 H10K 109.5 . . ?
C101 C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
C101 C102 H10M 109.5 . . ?
H10K C102 H10M 109.5 . . ?
H10L C102 H10M 109.5 . . ?
C103 O11 Zn3 133.0(9) . . ?
C103 O12 Zn2 125.4(9) . . ?
O12 C103 O11 125.3(13) . . ?
O12 C103 C104 117.4(11) . . ?
O11 C103 C104 117.2(12) . . ?
C103 C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C103 C104 H10P 109.5 . . ?
H10N C104 H10P 109.5 . . ?
H10O C104 H10P 109.5 . . ?
O15 Zn4 O17 102.1(4) . . ?
O15 Zn4 O13 153.3(3) . . ?
O17 Zn4 O13 104.5(3) . . ?
O15 Zn4 O14 90.1(4) . . ?
O17 Zn4 O14 95.7(4) . . ?
O13 Zn4 O14 89.1(3) . . ?
O15 Zn4 O16 87.9(3) . . ?
O17 Zn4 O16 94.5(3) . . ?
O13 Zn4 O16 88.3(3) . . ?
O14 Zn4 O16 169.8(3) . . ?
O18 Zn5 O24 100.9(4) . . ?
O18 Zn5 O13 107.7(4) . . ?
O24 Zn5 O13 108.9(3) . . ?
O18 Zn5 O21 107.0(4) . . ?
O24 Zn5 O21 105.7(3) . . ?
O13 Zn5 O21 124.2(3) . . ?
O19 Zn6 O21 154.0(3) . . ?
O19 Zn6 O23 103.0(4) . . ?
O21 Zn6 O23 102.9(3) . . ?
O19 Zn6 O22 90.9(4) . . ?
O21 Zn6 O22 88.0(3) . . ?
O23 Zn6 O22 94.2(4) . . ?
O19 Zn6 O20 86.7(4) . . ?
O21 Zn6 O20 88.9(3) . . ?
O23 Zn6 O20 98.0(4) . . ?
O22 Zn6 O20 167.9(3) . . ?
C105 O13 Zn5 121.7(6) . . ?
C105 O13 Zn4 128.6(6) . . ?
Zn5 O13 Zn4 109.7(3) . . ?
C138 O14 C152 113.7(12) . . ?
C138 O14 Zn4 114.1(8) . . ?
C152 O14 Zn4 131.0(9) . . ?
C127 O15 Zn4 142.2(7) . . ?
C116 O16 C149 113.9(9) . . ?
C116 O16 Zn4 116.1(6) . . ?
C149 O16 Zn4 127.5(7) . . ?
C157 O19 Zn6 140.1(8) . . ?
C168 O20 C201 114.2(11) . . ?
C168 O20 Zn6 121.0(7) . . ?
C201 O20 Zn6 120.5(9) . . ?
C179 O21 Zn5 117.4(6) . . ?
C179 O21 Zn6 128.3(6) . . ?
Zn5 O21 Zn6 114.3(4) . . ?
C190 O22 C204 114.6(11) . . ?
C190 O22 Zn6 119.3(8) . . ?
C204 O22 Zn6 125.3(9) . . ?
O13 C105 C110 120.5(11) . . ?
O13 C105 C106 120.2(11) . . ?
C110 C105 C106 119.3(10) . . ?
C105 C106 C107 118.9(12) . . ?
C105 C106 C148 121.8(11) . . ?
C107 C106 C148 119.2(12) . . ?
C108 C107 C106 121.9(13) . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C107 C108 C109 116.6(11) . . ?
C107 C108 C111 120.4(12) . . ?
C109 C108 C111 122.9(13) . . ?
C110 C109 C108 121.7(13) . . ?
C110 C109 H109 119.1 . . ?
C108 C109 H109 119.1 . . ?
C105 C110 C109 121.5(12) . . ?
C105 C110 C115 121.2(10) . . ?
C109 C110 C115 117.0(12) . . ?
C113 C111 C114 112.2(17) . . ?
C11Y C111 C11Z 114(3) . . ?
C11Y C111 C108 107(2) . . ?
C113 C111 C108 110.4(16) . . ?
C114 C111 C108 110.3(12) . . ?
C11Z C111 C108 104(2) . . ?
C11Y C111 C11X 115(3) . . ?
C11Z C111 C11X 106(3) . . ?
C108 C111 C11X 110(2) . . ?
C113 C111 C112 112.5(18) . . ?
C114 C111 C112 106(2) . . ?
C108 C111 C112 105.3(16) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C111 C11X H11L 109.5 . . ?
C111 C11X H11M 109.5 . . ?
H11L C11X H11M 109.5 . . ?
C111 C11X H11N 109.5 . . ?
H11L C11X H11N 109.5 . . ?
H11M C11X H11N 109.5 . . ?
C111 C11Y H11O 109.5 . . ?
C111 C11Y H11P 109.5 . . ?
H11O C11Y H11P 109.5 . . ?
C111 C11Y H11Q 109.5 . . ?
H11O C11Y H11Q 109.5 . . ?
H11P C11Y H11Q 109.5 . . ?
C111 C11Z H11R 109.5 . . ?
C111 C11Z H11S 109.5 . . ?
H11R C11Z H11S 109.5 . . ?
C111 C11Z H11T 109.5 . . ?
H11R C11Z H11T 109.5 . . ?
H11S C11Z H11T 109.5 . . ?
C110 C115 C117 110.9(10) . . ?
C110 C115 H11U 109.5 . . ?
C117 C115 H11U 109.5 . . ?
C110 C115 H11V 109.5 . . ?
C117 C115 H11V 109.5 . . ?
H11U C115 H11V 108.0 . . ?
C121 C116 C117 121.1(11) . . ?
C121 C116 O16 120.7(9) . . ?
C117 C116 O16 118.2(10) . . ?
C118 C117 C116 118.8(11) . . ?
C118 C117 C115 118.9(10) . . ?
C116 C117 C115 122.2(10) . . ?
C117 C118 C119 121.9(10) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 H118 119.0 . . ?
C118 C119 C120 117.4(11) . . ?
C118 C119 C122 123.1(10) . . ?
C120 C119 C122 119.5(11) . . ?
C121 C120 C119 121.1(11) . . ?
C121 C120 H120 119.4 . . ?
C119 C120 H120 119.4 . . ?
C116 C121 C120 119.5(10) . . ?
C116 C121 C126 122.5(11) . . ?
C120 C121 C126 117.6(10) . . ?
C123 C122 C119 113.3(11) . . ?
C123 C122 C124 107.8(13) . . ?
C119 C122 C124 110.5(11) . . ?
C123 C122 C125 109.5(12) . . ?
C119 C122 C125 109.1(11) . . ?
C124 C122 C125 106.4(12) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C128 C126 C121 110.4(9) . . ?
C128 C126 H12J 109.6 . . ?
C121 C126 H12J 109.6 . . ?
C128 C126 H12K 109.6 . . ?
C121 C126 H12K 109.6 . . ?
H12J C126 H12K 108.1 . . ?
O15 C127 C128 122.6(10) . . ?
O15 C127 C132 119.2(12) . . ?
C128 C127 C132 118.2(11) . . ?
C127 C128 C129 120.8(11) . . ?
C127 C128 C126 119.1(10) . . ?
C129 C128 C126 120.1(12) . . ?
C128 C129 C130 120.8(13) . . ?
C128 C129 H129 119.6 . . ?
C130 C129 H129 119.6 . . ?
C131 C130 C129 119.0(13) . . ?
C131 C130 C133 123.2(12) . . ?
C129 C130 C133 117.7(14) . . ?
C130 C131 C132 120.9(12) . . ?
C130 C131 H131 119.5 . . ?
C132 C131 H131 119.5 . . ?
C131 C132 C127 120.1(13) . . ?
C131 C132 C137 120.4(12) . . ?
C127 C132 C137 119.5(12) . . ?
C134 C133 C135 106.1(13) . . ?
C134 C133 C136 110.1(14) . . ?
C135 C133 C136 108.6(16) . . ?
C134 C133 C130 111.1(14) . . ?
C135 C133 C130 112.1(11) . . ?
C136 C133 C130 108.8(12) . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C133 C136 H13G 109.5 . . ?
C133 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C133 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C139 C137 C132 109.9(12) . . ?
C139 C137 H13J 109.7 . . ?
C132 C137 H13J 109.7 . . ?
C139 C137 H13K 109.7 . . ?
C132 C137 H13K 109.7 . . ?
H13J C137 H13K 108.2 . . ?
C143 C138 O14 120.2(10) . . ?
C143 C138 C139 120.3(11) . . ?
O14 C138 C139 119.5(11) . . ?
C140 C139 C138 118.4(11) . . ?
C140 C139 C137 120.4(10) . . ?
C138 C139 C137 121.2(11) . . ?
C141 C140 C139 122.8(11) . . ?
C141 C140 H140 118.6 . . ?
C139 C140 H140 118.6 . . ?
C140 C141 C142 117.8(12) . . ?
C140 C141 C144 121.1(11) . . ?
C142 C141 C144 121.1(11) . . ?
C143 C142 C141 121.9(12) . . ?
C143 C142 H142 119.0 . . ?
C141 C142 H142 119.0 . . ?
C142 C143 C138 118.6(11) . . ?
C142 C143 C148 119.3(11) . . ?
C138 C143 C148 121.7(11) . . ?
C147 C144 C145 111.4(13) . . ?
C147 C144 C146 109.3(14) . . ?
C145 C144 C146 108.0(13) . . ?
C147 C144 C141 112.8(11) . . ?
C145 C144 C141 108.9(11) . . ?
C146 C144 C141 106.2(12) . . ?
C144 C145 H14A 109.5 . . ?
C144 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
C144 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
C144 C146 H14D 109.5 . . ?
C144 C146 H14E 109.5 . . ?
H14D C146 H14E 109.5 . . ?
C144 C146 H14F 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C144 C147 H14G 109.5 . . ?
C144 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C144 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C106 C148 C143 109.9(11) . . ?
C106 C148 H14J 109.7 . . ?
C143 C148 H14J 109.7 . . ?
C106 C148 H14K 109.7 . . ?
C143 C148 H14K 109.7 . . ?
H14J C148 H14K 108.2 . . ?
O16 C149 C150 108.3(10) . . ?
O16 C149 H14L 110.0 . . ?
C150 C149 H14L 110.0 . . ?
O16 C149 H14M 110.0 . . ?
C150 C149 H14M 110.0 . . ?
H14L C149 H14M 108.4 . . ?
C151 C150 C149 107.9(13) . . ?
C151 C150 H15A 110.1 . . ?
C149 C150 H15A 110.1 . . ?
C151 C150 H15B 110.1 . . ?
C149 C150 H15B 110.1 . . ?
H15A C150 H15B 108.4 . . ?
C150 C151 H15C 109.5 . . ?
C150 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C150 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C153 C152 O14 115.0(19) . . ?
C15X C152 O14 122(3) . . ?
C153 C152 H15F 108.5 . . ?
O14 C152 H15F 108.5 . . ?
C153 C152 H15G 108.5 . . ?
O14 C152 H15G 108.5 . . ?
H15F C152 H15G 107.5 . . ?
C15X C152 H15H 106.7 . . ?
O14 C152 H15H 106.7 . . ?
C15X C152 H15I 106.7 . . ?
O14 C152 H15I 106.7 . . ?
H15H C152 H15I 106.6 . . ?
C152 C153 C154 113(2) . . ?
C152 C153 H15J 109.1 . . ?
C154 C153 H15J 109.1 . . ?
C152 C153 H15K 109.1 . . ?
C154 C153 H15K 109.1 . . ?
H15J C153 H15K 107.8 . . ?
C153 C154 H15L 109.5 . . ?
C153 C154 H15M 109.5 . . ?
H15L C154 H15M 109.5 . . ?
C153 C154 H15N 109.5 . . ?
H15L C154 H15N 109.5 . . ?
H15M C154 H15N 109.5 . . ?
C15X C154 H15O 109.5 . . ?
C15X C154 H15P 109.5 . . ?
H15O C154 H15P 109.5 . . ?
C15X C154 H15Q 109.5 . . ?
H15O C154 H15Q 109.5 . . ?
H15P C154 H15Q 109.5 . . ?
C152 C15X C154 109(2) . . ?
C152 C15X H15R 109.8 . . ?
C154 C15X H15R 109.8 . . ?
C152 C15X H15S 109.8 . . ?
C154 C15X H15S 109.8 . . ?
H15R C15X H15S 108.3 . . ?
C155 O17 Zn4 131.6(8) . . ?
C155 O18 Zn5 121.3(8) . . ?
O18 C155 O17 123.9(11) . . ?
O18 C155 C156 118.7(13) . . ?
O17 C155 C156 117.4(12) . . ?
C155 C156 H15T 109.5 . . ?
C155 C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
C155 C156 H15V 109.5 . . ?
H15T C156 H15V 109.5 . . ?
H15U C156 H15V 109.5 . . ?
O19 C157 C162 123.6(11) . . ?
O19 C157 C158 117.3(12) . . ?
C162 C157 C158 118.8(10) . . ?
C159 C158 C157 117.2(11) . . ?
C159 C158 C200 121.4(12) . . ?
C157 C158 C200 121.3(11) . . ?
C160 C159 C158 123.4(12) . . ?
C160 C159 H159 118.3 . . ?
C158 C159 H159 118.3 . . ?
C159 C160 C161 117.4(11) . . ?
C159 C160 C163 118.6(12) . . ?
C161 C160 C163 123.9(12) . . ?
C160 C161 C162 120.7(13) . . ?
C160 C161 H161 119.7 . . ?
C162 C161 H161 119.7 . . ?
C157 C162 C161 121.9(12) . . ?
C157 C162 C167 119.0(11) . . ?
C161 C162 C167 119.1(12) . . ?
C164 C163 C160 110.4(11) . . ?
C164 C163 C166 107.5(13) . . ?
C160 C163 C166 111.6(12) . . ?
C164 C163 C165 113.1(15) . . ?
C160 C163 C165 109.7(12) . . ?
C166 C163 C165 104.4(12) . . ?
C163 C164 H16A 109.5 . . ?
C163 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C163 C165 H16D 109.5 . . ?
C163 C165 H16E 109.5 . . ?
H16D C165 H16E 109.5 . . ?
C163 C165 H16F 109.5 . . ?
H16D C165 H16F 109.5 . . ?
H16E C165 H16F 109.5 . . ?
C163 C166 H16G 109.5 . . ?
C163 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C163 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C169 C167 C162 110.2(10) . . ?
C169 C167 H16J 109.6 . . ?
C162 C167 H16J 109.6 . . ?
C169 C167 H16K 109.6 . . ?
C162 C167 H16K 109.6 . . ?
H16J C167 H16K 108.1 . . ?
C173 C168 O20 118.5(10) . . ?
C173 C168 C169 118.9(11) . . ?
O20 C168 C169 122.5(11) . . ?
C170 C169 C168 117.1(12) . . ?
C170 C169 C167 122.1(12) . . ?
C168 C169 C167 120.6(12) . . ?
C171 C170 C169 125.6(12) . . ?
C171 C170 H170 117.2 . . ?
C169 C170 H170 117.2 . . ?
C170 C171 C172 115.8(12) . . ?
C170 C171 C174 122.6(12) . . ?
C172 C171 C174 121.5(13) . . ?
C173 C172 C171 122.1(13) . . ?
C173 C172 H172 118.9 . . ?
C171 C172 H172 118.9 . . ?
C172 C173 C168 119.9(11) . . ?
C172 C173 C178 118.9(11) . . ?
C168 C173 C178 120.8(10) . . ?
C171 C174 C177 113.2(11) . . ?
C171 C174 C176 109.6(12) . . ?
C177 C174 C176 108.8(15) . . ?
C171 C174 C175 107.8(13) . . ?
C177 C174 C175 108.0(14) . . ?
C176 C174 C175 109.4(11) . . ?
C174 C175 H17A 109.5 . . ?
C174 C175 H17B 109.5 . . ?
H17A C175 H17B 109.5 . . ?
C174 C175 H17C 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C174 C176 H17D 109.5 . . ?
C174 C176 H17E 109.5 . . ?
H17D C176 H17E 109.5 . . ?
C174 C176 H17F 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C174 C177 H17G 109.5 . . ?
C174 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C174 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C180 C178 C173 112.1(9) . . ?
C180 C178 H17J 109.2 . . ?
C173 C178 H17J 109.2 . . ?
C180 C178 H17K 109.2 . . ?
C173 C178 H17K 109.2 . . ?
H17J C178 H17K 107.9 . . ?
C180 C179 O21 119.2(11) . . ?
C180 C179 C184 119.4(10) . . ?
O21 C179 C184 121.4(10) . . ?
C179 C180 C181 121.3(11) . . ?
C179 C180 C178 122.2(10) . . ?
C181 C180 C178 116.5(11) . . ?
C180 C181 C182 120.3(11) . . ?
C180 C181 H181 119.9 . . ?
C182 C181 H181 119.9 . . ?
C183 C182 C181 117.3(10) . . ?
C183 C182 C185 123.7(11) . . ?
C181 C182 C185 119.0(10) . . ?
C182 C183 C184 121.9(11) . . ?
C182 C183 H183 119.0 . . ?
C184 C183 H183 119.0 . . ?
C179 C184 C183 119.9(10) . . ?
C179 C184 C189 122.0(10) . . ?
C183 C184 C189 118.0(11) . . ?
C182 C185 C186 111.5(10) . . ?
C182 C185 C187 113.0(10) . . ?
C186 C185 C187 107.7(11) . . ?
C182 C185 C188 110.9(10) . . ?
C186 C185 C188 105.9(10) . . ?
C187 C185 C188 107.5(11) . . ?
C185 C186 H18A 109.5 . . ?
C185 C186 H18B 109.5 . . ?
H18A C186 H18B 109.5 . . ?
C185 C186 H18C 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C185 C187 H18D 109.5 . . ?
C185 C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C185 C187 H18F 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
C185 C188 H18G 109.5 . . ?
C185 C188 H18H 109.5 . . ?
H18G C188 H18H 109.5 . . ?
C185 C188 H18I 109.5 . . ?
H18G C188 H18I 109.5 . . ?
H18H C188 H18I 109.5 . . ?
C191 C189 C184 109.4(9) . . ?
C191 C189 H18J 109.8 . . ?
C184 C189 H18J 109.8 . . ?
C191 C189 H18K 109.8 . . ?
C184 C189 H18K 109.8 . . ?
H18J C189 H18K 108.2 . . ?
O22 C190 C191 120.4(11) . . ?
O22 C190 C195 118.4(12) . . ?
C191 C190 C195 121.0(12) . . ?
C190 C191 C192 119.9(11) . . ?
C190 C191 C189 121.9(12) . . ?
C192 C191 C189 118.1(11) . . ?
C193 C192 C191 120.2(11) . . ?
C193 C192 H192 119.9 . . ?
C191 C192 H192 119.9 . . ?
C194 C193 C192 118.0(12) . . ?
C194 C193 C196 122.1(11) . . ?
C192 C193 C196 119.8(11) . . ?
C193 C194 C195 124.3(12) . . ?
C193 C194 H194 117.8 . . ?
C195 C194 H194 117.8 . . ?
C194 C195 C190 115.9(12) . . ?
C194 C195 C200 119.4(11) . . ?
C190 C195 C200 124.6(12) . . ?
C198 C196 C199 110.3(13) . . ?
C198 C196 C197 109.6(15) . . ?
C199 C196 C197 104.7(13) . . ?
C198 C196 C193 111.8(12) . . ?
C199 C196 C193 110.2(11) . . ?
C197 C196 C193 110.0(10) . . ?
C196 C197 H19D 109.5 . . ?
C196 C197 H19E 109.5 . . ?
H19D C197 H19E 109.5 . . ?
C196 C197 H19F 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C196 C198 H19G 109.5 . . ?
C196 C198 H19H 109.5 . . ?
H19G C198 H19H 109.5 . . ?
C196 C198 H19I 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
C196 C199 H19J 109.5 . . ?
C196 C199 H19K 109.5 . . ?
H19J C199 H19K 109.5 . . ?
C196 C199 H19L 109.5 . . ?
H19J C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C158 C200 C195 110.2(11) . . ?
C158 C200 H20D 109.6 . . ?
C195 C200 H20D 109.6 . . ?
C158 C200 H20E 109.6 . . ?
C195 C200 H20E 109.6 . . ?
H20D C200 H20E 108.1 . . ?
C202 C201 O20 110.1(13) . . ?
C202 C201 H20F 109.6 . . ?
O20 C201 H20F 109.6 . . ?
C202 C201 H20G 109.6 . . ?
O20 C201 H20G 109.6 . . ?
H20F C201 H20G 108.1 . . ?
C201 C202 C203 107.0(13) . . ?
C201 C202 H20H 110.3 . . ?
C203 C202 H20H 110.3 . . ?
C201 C202 H20I 110.3 . . ?
C203 C202 H20I 110.3 . . ?
H20H C202 H20I 108.6 . . ?
C202 C203 H20J 109.5 . . ?
C202 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C202 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
O22 C204 C205 113.3(11) . . ?
O22 C204 H20M 108.9 . . ?
C205 C204 H20M 108.9 . . ?
O22 C204 H20N 108.9 . . ?
C205 C204 H20N 108.9 . . ?
H20M C204 H20N 107.7 . . ?
C206 C205 C204 111.1(12) . . ?
C206 C205 H20O 109.4 . . ?
C204 C205 H20O 109.4 . . ?
C206 C205 H20P 109.4 . . ?
C204 C205 H20P 109.4 . . ?
H20O C205 H20P 108.0 . . ?
C205 C206 H20Q 109.5 . . ?
C205 C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
C205 C206 H20S 109.5 . . ?
H20Q C206 H20S 109.5 . . ?
H20R C206 H20S 109.5 . . ?
C207 O23 Zn6 132.4(8) . . ?
C207 O24 Zn5 126.2(9) . . ?
O23 C207 O24 124.1(12) . . ?
O23 C207 C208 117.7(12) . . ?
O24 C207 C208 118.3(12) . . ?
C207 C208 H20T 109.5 . . ?
C207 C208 H20U 109.5 . . ?
H20T C208 H20U 109.5 . . ?
C207 C208 H20V 109.5 . . ?
H20T C208 H20V 109.5 . . ?
H20U C208 H20V 109.5 . . ?
C210 C209 H20W 109.5 . . ?
C210 C209 H20X 109.5 . . ?
H20W C209 H20X 109.5 . . ?
C210 C209 H20Y 109.5 . . ?
H20W C209 H20Y 109.5 . . ?
H20X C209 H20Y 109.5 . . ?
N1 C210 C209 176(2) . . ?
C212 C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
N2 C212 C211 178.8(17) . . ?
C214 C213 H21G 109.5 . . ?
C214 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C214 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
N3 C214 C213 176(2) . . ?
C216 C215 H21J 109.5 . . ?
C216 C215 H21K 109.5 . . ?
H21J C215 H21K 109.5 . . ?
C216 C215 H21L 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
N4 C216 C215 177.9(17) . . ?
C218 C217 H21M 109.5 . . ?
C218 C217 H21N 109.5 . . ?
H21M C217 H21N 109.5 . . ?
C218 C217 H21O 109.5 . . ?
H21M C217 H21O 109.5 . . ?
H21N C217 H21O 109.5 . . ?
N5 C218 C217 178.9(19) . . ?
C220 C219 H21P 109.5 . . ?
C220 C219 H21Q 109.5 . . ?
H21P C219 H21Q 109.5 . . ?
C220 C219 H21R 109.5 . . ?
H21P C219 H21R 109.5 . . ?
H21Q C219 H21R 109.5 . . ?
N6 C220 C219 175(2) . . ?
C222 C221 H22C 109.5 . . ?
C222 C221 H22D 109.5 . . ?
H22C C221 H22D 109.5 . . ?
C222 C221 H22E 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
N7 C222 C221 170(5) . . ?
C224 C223 H22F 109.5 . . ?
C224 C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C224 C223 H22H 109.5 . . ?
H22F C223 H22H 109.5 . . ?
H22G C223 H22H 109.5 . . ?
N8 C224 C223 171(2) . . ?
C226 C225 H22I 109.5 . . ?
C226 C225 H22J 109.5 . . ?
H22I C225 H22J 109.5 . . ?
C226 C225 H22K 109.5 . . ?
H22I C225 H22K 109.5 . . ?
H22J C225 H22K 109.5 . . ?
N9 C226 C225 172(3) . . ?
C228 C227 H22L 109.5 . . ?
C228 C227 H22M 109.5 . . ?
H22L C227 H22M 109.5 . . ?
C228 C227 H22N 109.5 . . ?
H22L C227 H22N 109.5 . . ?
H22M C227 H22N 109.5 . . ?
N10 C228 C227 143(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 1.862(7) . ?
Zn1 O5 1.951(9) . ?
Zn1 O1 1.978(7) . ?
Zn1 O2 2.215(9) . ?
Zn1 O4 2.259(8) . ?
Zn2 O1 1.942(7) . ?
Zn2 O9 1.956(7) . ?
Zn2 O6 1.959(8) . ?
Zn2 O12 1.968(9) . ?
Zn3 O7 1.874(9) . ?
Zn3 O9 1.962(7) . ?
Zn3 O11 1.980(9) . ?
Zn3 O8 2.222(10) . ?
Zn3 O10 2.294(10) . ?
O1 C1 1.381(13) . ?
O2 C12 1.401(14) . ?
O2 C45 1.41(2) . ?
O3 C23 1.325(13) . ?
O4 C34 1.414(14) . ?
O4 C48 1.458(13) . ?
O7 C53 1.369(18) . ?
O8 C64 1.408(15) . ?
O8 C97 1.470(18) . ?
O9 C75 1.384(14) . ?
O10 C86 1.425(17) . ?
O10 C100 1.484(16) . ?
C1 C2 1.387(18) . ?
C1 C6 1.413(17) . ?
C2 C3 1.405(16) . ?
C2 C44 1.518(18) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 C7 1.51(2) . ?
C5 C6 1.382(18) . ?
C5 H5 0.9500 . ?
C6 C11 1.53(2) . ?
C7 C10X 1.51(3) . ?
C7 C10 1.51(3) . ?
C7 C8X 1.51(3) . ?
C7 C8 1.53(3) . ?
C7 C9 1.55(3) . ?
C7 C9X 1.56(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 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.520(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.367(17) . ?
C12 C17 1.426(16) . ?
C13 C14 1.423(17) . ?
C14 C15 1.384(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(19) . ?
C15 C18 1.510(18) . ?
C16 C17 1.410(19) . ?
C16 H16 0.9500 . ?
C17 C22 1.486(18) . ?
C18 C21 1.532(19) . ?
C18 C20 1.53(2) . ?
C18 C19 1.55(2) . ?
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 1.541(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.402(16) . ?
C23 C24 1.411(16) . ?
C24 C25 1.410(17) . ?
C25 C26 1.361(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.421(16) . ?
C26 C29 1.530(17) . ?
C27 C28 1.372(15) . ?
C27 H27 0.9500 . ?
C28 C33 1.530(14) . ?
C29 C31 1.524(19) . ?
C29 C32 1.53(2) . ?
C29 C30 1.557(19) . ?
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 1.514(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.365(15) . ?
C34 C35 1.396(16) . ?
C35 C36 1.369(17) . ?
C36 C37 1.411(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(16) . ?
C37 C40 1.575(16) . ?
C38 C39 1.396(17) . ?
C38 H38 0.9500 . ?
C39 C44 1.529(15) . ?
C40 C43 1.51(2) . ?
C40 C41 1.520(19) . ?
C40 C42 1.54(2) . ?
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 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.34(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.67(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.491(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O5 C51 1.252(15) . ?
O6 C51 1.247(15) . ?
C51 C52 1.511(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.35(3) . ?
C53 C58 1.43(2) . ?
C54 C55 1.43(2) . ?
C54 C96 1.55(2) . ?
C55 C56 1.40(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.42(3) . ?
C56 C59 1.51(2) . ?
C57 C58 1.41(2) . ?
C57 H57 0.9500 . ?
C58 C63 1.48(2) . ?
C59 C60 1.53(3) . ?
C59 C62 1.53(2) . ?
C59 C61 1.54(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.545(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.363(17) . ?
C64 C69 1.404(17) . ?
C65 C66 1.381(18) . ?
C66 C67 1.411(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(16) . ?
C67 C70 1.522(18) . ?
C68 C69 1.390(16) . ?
C68 H68 0.9500 . ?
C69 C74 1.519(14) . ?
C70 C72 1.50(2) . ?
C70 C71 1.551(18) . ?
C70 C73 1.56(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C76 1.506(15) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C80 1.390(17) . ?
C75 C76 1.405(17) . ?
C76 C77 1.422(16) . ?
C77 C78 1.399(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(17) . ?
C78 C81 1.517(17) . ?
C79 C80 1.391(17) . ?
C79 H79 0.9500 . ?
C80 C85 1.526(17) . ?
C81 C82 1.503(17) . ?
C81 C84 1.538(18) . ?
C81 C83 1.55(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C87 1.522(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.37(2) . ?
C86 C91 1.420(18) . ?
C87 C88 1.40(2) . ?
C88 C89 1.342(18) . ?
C88 H88 0.9500 . ?
C89 C90 1.39(2) . ?
C89 C92 1.55(2) . ?
C90 C91 1.45(3) . ?
C90 H90 0.9500 . ?
C91 C96 1.45(2) . ?
C92 C93 1.52(3) . ?
C92 C95 1.52(2) . ?
C92 C94 1.53(3) . ?
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 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.498(19) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.48(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.53(2) . ?
C100 H10G 0.9900 . ?
C100 H10H 0.9900 . ?
C101 C102 1.54(2) . ?
C101 H10I 0.9900 . ?
C101 H10J 0.9900 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C102 H10M 0.9800 . ?
O11 C103 1.243(15) . ?
O12 C103 1.239(15) . ?
C103 C104 1.53(2) . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C104 H10P 0.9800 . ?
Zn4 O15 1.847(8) . ?
Zn4 O17 1.957(8) . ?
Zn4 O13 1.977(7) . ?
Zn4 O14 2.253(10) . ?
Zn4 O16 2.283(8) . ?
Zn5 O18 1.943(8) . ?
Zn5 O24 1.950(9) . ?
Zn5 O13 1.955(7) . ?
Zn5 O21 1.959(7) . ?
Zn6 O19 1.878(9) . ?
Zn6 O21 1.962(8) . ?
Zn6 O23 1.993(9) . ?
Zn6 O22 2.209(9) . ?
Zn6 O20 2.244(10) . ?
O13 C105 1.373(13) . ?
O14 C138 1.412(16) . ?
O14 C152 1.45(2) . ?
O15 C127 1.345(15) . ?
O16 C116 1.399(13) . ?
O16 C149 1.489(13) . ?
O19 C157 1.365(14) . ?
O20 C168 1.391(15) . ?
O20 C201 1.499(15) . ?
O21 C179 1.384(12) . ?
O22 C190 1.385(16) . ?
O22 C204 1.408(17) . ?
C105 C110 1.375(18) . ?
C105 C106 1.402(17) . ?
C106 C107 1.429(18) . ?
C106 C148 1.513(19) . ?
C107 C108 1.39(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.414(19) . ?
C108 C111 1.556(19) . ?
C109 C110 1.381(16) . ?
C109 H109 0.9500 . ?
C110 C115 1.520(18) . ?
C111 C11Y 1.48(3) . ?
C111 C113 1.49(3) . ?
C111 C114 1.55(2) . ?
C111 C11Z 1.55(3) . ?
C111 C11X 1.56(3) . ?
C111 C112 1.57(2) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C11X H11L 0.9800 . ?
C11X H11M 0.9800 . ?
C11X H11N 0.9800 . ?
C11Y H11O 0.9800 . ?
C11Y H11P 0.9800 . ?
C11Y H11Q 0.9800 . ?
C11Z H11R 0.9800 . ?
C11Z H11S 0.9800 . ?
C11Z H11T 0.9800 . ?
C115 C117 1.522(16) . ?
C115 H11U 0.9900 . ?
C115 H11V 0.9900 . ?
C116 C121 1.377(16) . ?
C116 C117 1.393(15) . ?
C117 C118 1.383(17) . ?
C118 C119 1.400(17) . ?
C118 H118 0.9500 . ?
C119 C120 1.411(17) . ?
C119 C122 1.523(18) . ?
C120 C121 1.385(18) . ?
C120 H120 0.9500 . ?
C121 C126 1.551(15) . ?
C122 C123 1.509(18) . ?
C122 C124 1.55(2) . ?
C122 C125 1.586(19) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C128 1.529(16) . ?
C126 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C127 C128 1.382(18) . ?
C127 C132 1.430(16) . ?
C128 C129 1.390(17) . ?
C129 C130 1.395(18) . ?
C129 H129 0.9500 . ?
C130 C131 1.38(2) . ?
C130 C133 1.58(2) . ?
C131 C132 1.39(2) . ?
C131 H131 0.9500 . ?
C132 C137 1.53(2) . ?
C133 C134 1.51(2) . ?
C133 C135 1.52(2) . ?
C133 C136 1.53(3) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C137 C139 1.525(16) . ?
C137 H13J 0.9900 . ?
C137 H13K 0.9900 . ?
C138 C143 1.390(17) . ?
C138 C139 1.424(17) . ?
C139 C140 1.383(18) . ?
C140 C141 1.364(18) . ?
C140 H140 0.9500 . ?
C141 C142 1.413(16) . ?
C141 C144 1.559(18) . ?
C142 C143 1.388(17) . ?
C142 H142 0.9500 . ?
C143 C148 1.513(16) . ?
C144 C147 1.46(2) . ?
C144 C145 1.52(2) . ?
C144 C146 1.54(2) . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C148 H14J 0.9900 . ?
C148 H14K 0.9900 . ?
C149 C150 1.545(18) . ?
C149 H14L 0.9900 . ?
C149 H14M 0.9900 . ?
C150 C151 1.50(2) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 C153 1.40(3) . ?
C152 C15X 1.43(3) . ?
C152 H15F 0.9900 . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 H15I 0.9900 . ?
C153 C154 1.45(3) . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C154 C15X 1.48(3) . ?
C154 H15L 0.9800 . ?
C154 H15M 0.9800 . ?
C154 H15N 0.9800 . ?
C154 H15O 0.9800 . ?
C154 H15P 0.9800 . ?
C154 H15Q 0.9800 . ?
C15X H15R 0.9900 . ?
C15X H15S 0.9900 . ?
O17 C155 1.293(16) . ?
O18 C155 1.266(15) . ?
C155 C156 1.468(17) . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C156 H15V 0.9800 . ?
C157 C162 1.372(19) . ?
C157 C158 1.434(18) . ?
C158 C159 1.415(17) . ?
C158 C200 1.470(18) . ?
C159 C160 1.373(19) . ?
C159 H159 0.9500 . ?
C160 C161 1.395(19) . ?
C160 C163 1.523(17) . ?
C161 C162 1.398(17) . ?
C161 H161 0.9500 . ?
C162 C167 1.539(18) . ?
C163 C164 1.52(2) . ?
C163 C166 1.55(2) . ?
C163 C165 1.55(2) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C165 H16D 0.9800 . ?
C165 H16E 0.9800 . ?
C165 H16F 0.9800 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C167 C169 1.509(18) . ?
C167 H16J 0.9900 . ?
C167 H16K 0.9900 . ?
C168 C173 1.390(17) . ?
C168 C169 1.416(17) . ?
C169 C170 1.381(19) . ?
C170 C171 1.35(2) . ?
C170 H170 0.9500 . ?
C171 C172 1.394(17) . ?
C171 C174 1.52(2) . ?
C172 C173 1.384(17) . ?
C172 H172 0.9500 . ?
C173 C178 1.546(15) . ?
C174 C177 1.54(2) . ?
C174 C176 1.55(2) . ?
C174 C175 1.55(2) . ?
C175 H17A 0.9800 . ?
C175 H17B 0.9800 . ?
C175 H17C 0.9800 . ?
C176 H17D 0.9800 . ?
C176 H17E 0.9800 . ?
C176 H17F 0.9800 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C178 C180 1.522(17) . ?
C178 H17J 0.9900 . ?
C178 H17K 0.9900 . ?
C179 C180 1.380(17) . ?
C179 C184 1.398(17) . ?
C180 C181 1.394(17) . ?
C181 C182 1.427(17) . ?
C181 H181 0.9500 . ?
C182 C183 1.394(16) . ?
C182 C185 1.504(15) . ?
C183 C184 1.398(16) . ?
C183 H183 0.9500 . ?
C184 C189 1.538(16) . ?
C185 C186 1.524(18) . ?
C185 C187 1.539(19) . ?
C185 C188 1.551(17) . ?
C186 H18A 0.9800 . ?
C186 H18B 0.9800 . ?
C186 H18C 0.9800 . ?
C187 H18D 0.9800 . ?
C187 H18E 0.9800 . ?
C187 H18F 0.9800 . ?
C188 H18G 0.9800 . ?
C188 H18H 0.9800 . ?
C188 H18I 0.9800 . ?
C189 C191 1.532(16) . ?
C189 H18J 0.9900 . ?
C189 H18K 0.9900 . ?
C190 C191 1.385(18) . ?
C190 C195 1.416(18) . ?
C191 C192 1.408(17) . ?
C192 C193 1.394(16) . ?
C192 H192 0.9500 . ?
C193 C194 1.378(19) . ?
C193 C196 1.554(16) . ?
C194 C195 1.40(2) . ?
C194 H194 0.9500 . ?
C195 C200 1.529(17) . ?
C196 C198 1.50(2) . ?
C196 C199 1.513(19) . ?
C196 C197 1.54(2) . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C198 H19G 0.9800 . ?
C198 H19H 0.9800 . ?
C198 H19I 0.9800 . ?
C199 H19J 0.9800 . ?
C199 H19K 0.9800 . ?
C199 H19L 0.9800 . ?
C200 H20D 0.9900 . ?
C200 H20E 0.9900 . ?
C201 C202 1.48(2) . ?
C201 H20F 0.9900 . ?
C201 H20G 0.9900 . ?
C202 C203 1.59(2) . ?
C202 H20H 0.9900 . ?
C202 H20I 0.9900 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C204 C205 1.51(2) . ?
C204 H20M 0.9900 . ?
C204 H20N 0.9900 . ?
C205 C206 1.50(2) . ?
C205 H20O 0.9900 . ?
C205 H20P 0.9900 . ?
C206 H20Q 0.9800 . ?
C206 H20R 0.9800 . ?
C206 H20S 0.9800 . ?
O23 C207 1.260(16) . ?
O24 C207 1.271(16) . ?
C207 C208 1.480(18) . ?
C208 H20T 0.9800 . ?
C208 H20U 0.9800 . ?
C208 H20V 0.9800 . ?
N1 C210 1.151(15) . ?
C209 C210 1.435(15) . ?
C209 H20W 0.9800 . ?
C209 H20X 0.9800 . ?
C209 H20Y 0.9800 . ?
N2 C212 1.148(15) . ?
C211 C212 1.438(15) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
N3 C214 1.149(16) . ?
C213 C214 1.430(16) . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
N4 C216 1.142(15) . ?
C215 C216 1.441(16) . ?
C215 H21J 0.9800 . ?
C215 H21K 0.9800 . ?
C215 H21L 0.9800 . ?
N5 C218 1.140(16) . ?
C217 C218 1.430(18) . ?
C217 H21M 0.9800 . ?
C217 H21N 0.9800 . ?
C217 H21O 0.9800 . ?
N6 C220 1.156(16) . ?
C219 C220 1.445(18) . ?
C219 H21P 0.9800 . ?
C219 H21Q 0.9800 . ?
C219 H21R 0.9800 . ?
N7 C222 1.140(19) . ?
C221 C222 1.407(19) . ?
C221 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
N8 C224 1.152(18) . ?
C223 C224 1.438(19) . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
N9 C226 1.149(18) . ?
C225 C226 1.413(19) . ?
C225 H22I 0.9800 . ?
C225 H22J 0.9800 . ?
C225 H22K 0.9800 . ?
N10 C228 1.18(2) . ?
C227 C228 1.46(2) . ?
C227 H22L 0.9800 . ?
C227 H22M 0.9800 . ?
C227 H22N 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
C52 H52B N6 0.98 2.62 3.55(2) 158.3 . yes
C97 H97B O6 0.99 2.64 3.408(16) 134.5 . yes
C101 H10I O12 0.99 2.62 3.49(2) 147.4 . yes
C152 H15G O24 0.99 2.49 3.310(18) 139.8 . yes
C15X H15R O17 0.99 2.56 3.23(5) 125.2 . yes
C202 H20I O24 0.99 2.54 3.452(18) 153.8 . yes
C219 H21R N5 0.98 2.63 3.60(3) 172.3 . yes
C221 H22D O19 0.98 2.37 3.09(2) 129.9 . yes
C221 H22E N5 0.98 2.66 3.39(3) 131.9 . yes
C223 H22F N9 0.98 2.48 3.46(3) 174.8 . 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 178.7(12) . . . . ?
O1 Zn1 O3 C23 -1.9(18) . . . . ?
O2 Zn1 O3 C23 84.8(13) . . . . ?
O4 Zn1 O3 C23 -85.2(13) . . . . ?
O9 Zn3 O7 C53 -6(2) . . . . ?
O11 Zn3 O7 C53 -179.3(15) . . . . ?
O8 Zn3 O7 C53 84.7(15) . . . . ?
O10 Zn3 O7 C53 -84.4(15) . . . . ?
Zn2 O1 C1 C2 91.4(11) . . . . ?
Zn1 O1 C1 C2 -90.4(11) . . . . ?
Zn2 O1 C1 C6 -84.2(11) . . . . ?
Zn1 O1 C1 C6 94.0(11) . . . . ?
O1 C1 C2 C3 -176.2(9) . . . . ?
C6 C1 C2 C3 -0.6(15) . . . . ?
O1 C1 C2 C44 6.1(15) . . . . ?
C6 C1 C2 C44 -178.2(9) . . . . ?
C1 C2 C3 C4 0.7(18) . . . . ?
C44 C2 C3 C4 178.4(11) . . . . ?
C2 C3 C4 C5 -1.8(19) . . . . ?
C2 C3 C4 C7 177.8(14) . . . . ?
C3 C4 C5 C6 2.9(19) . . . . ?
C7 C4 C5 C6 -176.7(14) . . . . ?
C4 C5 C6 C1 -2.9(18) . . . . ?
C4 C5 C6 C11 -176.4(11) . . . . ?
O1 C1 C6 C5 177.2(9) . . . . ?
C2 C1 C6 C5 1.6(15) . . . . ?
O1 C1 C6 C11 -9.3(15) . . . . ?
C2 C1 C6 C11 175.1(9) . . . . ?
C3 C4 C7 C10X -179(4) . . . . ?
C5 C4 C7 C10X 1(5) . . . . ?
C3 C4 C7 C10 119(2) . . . . ?
C5 C4 C7 C10 -61(2) . . . . ?
C3 C4 C7 C8X 63(5) . . . . ?
C5 C4 C7 C8X -117(5) . . . . ?
C3 C4 C7 C8 2(3) . . . . ?
C5 C4 C7 C8 -178.1(19) . . . . ?
C3 C4 C7 C9 -119.4(18) . . . . ?
C5 C4 C7 C9 60(2) . . . . ?
C3 C4 C7 C9X -55(5) . . . . ?
C5 C4 C7 C9X 125(4) . . . . ?
C5 C6 C11 C13 85.7(13) . . . . ?
C1 C6 C11 C13 -87.6(12) . . . . ?
C45 O2 C12 C13 104.3(17) . . . . ?
Zn1 O2 C12 C13 -92.3(11) . . . . ?
C45 O2 C12 C17 -75.0(17) . . . . ?
Zn1 O2 C12 C17 88.3(11) . . . . ?
O2 C12 C13 C14 -176.4(11) . . . . ?
C17 C12 C13 C14 3(2) . . . . ?
O2 C12 C13 C11 9.2(19) . . . . ?
C17 C12 C13 C11 -171.4(12) . . . . ?
C6 C11 C13 C12 94.9(15) . . . . ?
C6 C11 C13 C14 -79.5(14) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 C13 C14 C15 173.3(13) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C13 C14 C15 C18 177.2(13) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C18 C15 C16 C17 -177.3(13) . . . . ?
C15 C16 C17 C12 1(2) . . . . ?
C15 C16 C17 C22 -173.9(13) . . . . ?
C13 C12 C17 C16 -2.9(19) . . . . ?
O2 C12 C17 C16 176.4(11) . . . . ?
C13 C12 C17 C22 172.1(13) . . . . ?
O2 C12 C17 C22 -8.6(19) . . . . ?
C14 C15 C18 C21 148.8(15) . . . . ?
C16 C15 C18 C21 -34(2) . . . . ?
C14 C15 C18 C20 -87.1(18) . . . . ?
C16 C15 C18 C20 90.2(16) . . . . ?
C14 C15 C18 C19 30.0(19) . . . . ?
C16 C15 C18 C19 -152.7(14) . . . . ?
C16 C17 C22 C24 77.3(15) . . . . ?
C12 C17 C22 C24 -97.5(15) . . . . ?
Zn1 O3 C23 C28 90.5(15) . . . . ?
Zn1 O3 C23 C24 -86.8(15) . . . . ?
O3 C23 C24 C25 177.3(10) . . . . ?
C28 C23 C24 C25 0.0(16) . . . . ?
O3 C23 C24 C22 -2.8(16) . . . . ?
C28 C23 C24 C22 179.9(10) . . . . ?
C17 C22 C24 C25 -91.4(13) . . . . ?
C17 C22 C24 C23 88.7(13) . . . . ?
C23 C24 C25 C26 0.6(18) . . . . ?
C22 C24 C25 C26 -179.3(12) . . . . ?
C24 C25 C26 C27 1.0(18) . . . . ?
C24 C25 C26 C29 -179.4(11) . . . . ?
C25 C26 C27 C28 -3.2(17) . . . . ?
C29 C26 C27 C28 177.2(11) . . . . ?
C26 C27 C28 C23 3.8(16) . . . . ?
C26 C27 C28 C33 -176.7(10) . . . . ?
O3 C23 C28 C27 -179.4(10) . . . . ?
C24 C23 C28 C27 -2.1(16) . . . . ?
O3 C23 C28 C33 1.2(15) . . . . ?
C24 C23 C28 C33 178.4(9) . . . . ?
C25 C26 C29 C31 -118.4(14) . . . . ?
C27 C26 C29 C31 61.2(15) . . . . ?
C25 C26 C29 C32 121.9(14) . . . . ?
C27 C26 C29 C32 -58.5(16) . . . . ?
C25 C26 C29 C30 1.9(19) . . . . ?
C27 C26 C29 C30 -178.5(13) . . . . ?
C27 C28 C33 C35 92.8(12) . . . . ?
C23 C28 C33 C35 -87.8(12) . . . . ?
C48 O4 C34 C39 -106.4(11) . . . . ?
Zn1 O4 C34 C39 89.4(11) . . . . ?
C48 O4 C34 C35 78.1(13) . . . . ?
Zn1 O4 C34 C35 -86.2(11) . . . . ?
C39 C34 C35 C36 6.0(18) . . . . ?
O4 C34 C35 C36 -178.7(10) . . . . ?
C39 C34 C35 C33 -170.0(11) . . . . ?
O4 C34 C35 C33 5.3(17) . . . . ?
C28 C33 C35 C36 -76.0(13) . . . . ?
C28 C33 C35 C34 100.0(13) . . . . ?
C34 C35 C36 C37 -3.6(18) . . . . ?
C33 C35 C36 C37 172.6(11) . . . . ?
C35 C36 C37 C38 -0.3(19) . . . . ?
C35 C36 C37 C40 178.5(12) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C40 C37 C38 C39 -176.6(12) . . . . ?
C35 C34 C39 C38 -4.3(18) . . . . ?
O4 C34 C39 C38 -179.8(10) . . . . ?
C35 C34 C39 C44 169.6(11) . . . . ?
O4 C34 C39 C44 -5.9(17) . . . . ?
C37 C38 C39 C34 0.1(19) . . . . ?
C37 C38 C39 C44 -173.9(12) . . . . ?
C38 C37 C40 C43 -4(2) . . . . ?
C36 C37 C40 C43 177.3(15) . . . . ?
C38 C37 C40 C41 -125.4(15) . . . . ?
C36 C37 C40 C41 55.9(18) . . . . ?
C38 C37 C40 C42 115.4(15) . . . . ?
C36 C37 C40 C42 -63.4(16) . . . . ?
C1 C2 C44 C39 91.8(12) . . . . ?
C3 C2 C44 C39 -85.9(12) . . . . ?
C34 C39 C44 C2 -98.0(13) . . . . ?
C38 C39 C44 C2 75.9(13) . . . . ?
C12 O2 C45 C46 -58(2) . . . . ?
Zn1 O2 C45 C46 140.0(12) . . . . ?
O2 C45 C46 C47 179.0(14) . . . . ?
C34 O4 C48 C49 83.2(12) . . . . ?
Zn1 O4 C48 C49 -115.0(10) . . . . ?
O4 C48 C49 C50 179.6(12) . . . . ?
Zn2 O6 C51 O5 34.9(19) . . . . ?
Zn2 O6 C51 C52 -143.7(11) . . . . ?
Zn1 O5 C51 O6 12(2) . . . . ?
Zn1 O5 C51 C52 -168.9(10) . . . . ?
Zn3 O7 C53 C54 95.2(18) . . . . ?
Zn3 O7 C53 C58 -95.1(17) . . . . ?
O7 C53 C54 C55 -176.7(13) . . . . ?
C58 C53 C54 C55 14(2) . . . . ?
O7 C53 C54 C96 -7(2) . . . . ?
C58 C53 C54 C96 -176.2(13) . . . . ?
C53 C54 C55 C56 -8(2) . . . . ?
C96 C54 C55 C56 -178.4(13) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C54 C55 C56 C59 177.8(13) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C59 C56 C57 C58 -175.8(12) . . . . ?
C56 C57 C58 C53 3(2) . . . . ?
C56 C57 C58 C63 175.4(13) . . . . ?
C54 C53 C58 C57 -12(2) . . . . ?
O7 C53 C58 C57 178.5(11) . . . . ?
C54 C53 C58 C63 176.3(14) . . . . ?
O7 C53 C58 C63 6.5(19) . . . . ?
C55 C56 C59 C60 -10(2) . . . . ?
C57 C56 C59 C60 168.2(14) . . . . ?
C55 C56 C59 C62 110.0(18) . . . . ?
C57 C56 C59 C62 -72.3(18) . . . . ?
C55 C56 C59 C61 -131.8(18) . . . . ?
C57 C56 C59 C61 46(2) . . . . ?
C57 C58 C63 C65 -84.0(14) . . . . ?
C53 C58 C63 C65 87.5(14) . . . . ?
C97 O8 C64 C65 -104.3(15) . . . . ?
Zn3 O8 C64 C65 86.7(13) . . . . ?
C97 O8 C64 C69 76.8(14) . . . . ?
Zn3 O8 C64 C69 -92.2(12) . . . . ?
C69 C64 C65 C66 -4(2) . . . . ?
O8 C64 C65 C66 177.5(13) . . . . ?
C69 C64 C65 C63 167.0(14) . . . . ?
O8 C64 C65 C63 -12(2) . . . . ?
C58 C63 C65 C64 -96.7(16) . . . . ?
C58 C63 C65 C66 74.2(15) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C63 C65 C66 C67 -170.6(14) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C65 C66 C67 C70 -175.5(13) . . . . ?
C66 C67 C68 C69 1.0(19) . . . . ?
C70 C67 C68 C69 177.2(12) . . . . ?
C67 C68 C69 C64 -3.9(18) . . . . ?
C67 C68 C69 C74 172.1(11) . . . . ?
C65 C64 C69 C68 5.3(19) . . . . ?
O8 C64 C69 C68 -175.9(11) . . . . ?
C65 C64 C69 C74 -170.5(12) . . . . ?
O8 C64 C69 C74 8.3(18) . . . . ?
C68 C67 C70 C72 -82.1(17) . . . . ?
C66 C67 C70 C72 93.9(17) . . . . ?
C68 C67 C70 C71 156.7(13) . . . . ?
C66 C67 C70 C71 -27.2(19) . . . . ?
C68 C67 C70 C73 38.4(18) . . . . ?
C66 C67 C70 C73 -145.5(15) . . . . ?
C68 C69 C74 C76 -81.9(13) . . . . ?
C64 C69 C74 C76 93.9(14) . . . . ?
Zn2 O9 C75 C80 86.5(11) . . . . ?
Zn3 O9 C75 C80 -91.2(11) . . . . ?
Zn2 O9 C75 C76 -94.3(9) . . . . ?
Zn3 O9 C75 C76 88.0(12) . . . . ?
O9 C75 C76 C77 -179.9(8) . . . . ?
C80 C75 C76 C77 -0.7(14) . . . . ?
O9 C75 C76 C74 -1.7(14) . . . . ?
C80 C75 C76 C74 177.5(9) . . . . ?
C69 C74 C76 C75 -91.5(12) . . . . ?
C69 C74 C76 C77 86.7(12) . . . . ?
C75 C76 C77 C78 0.0(14) . . . . ?
C74 C76 C77 C78 -178.3(9) . . . . ?
C76 C77 C78 C79 0.3(15) . . . . ?
C76 C77 C78 C81 179.6(9) . . . . ?
C77 C78 C79 C80 0.2(15) . . . . ?
C81 C78 C79 C80 -179.2(10) . . . . ?
O9 C75 C80 C79 -179.6(9) . . . . ?
C76 C75 C80 C79 1.2(15) . . . . ?
O9 C75 C80 C85 2.2(15) . . . . ?
C76 C75 C80 C85 -177.0(9) . . . . ?
C78 C79 C80 C75 -0.9(16) . . . . ?
C78 C79 C80 C85 177.2(9) . . . . ?
C79 C78 C81 C82 56.9(14) . . . . ?
C77 C78 C81 C82 -122.5(12) . . . . ?
C79 C78 C81 C84 -61.4(14) . . . . ?
C77 C78 C81 C84 119.2(12) . . . . ?
C79 C78 C81 C83 178.5(11) . . . . ?
C77 C78 C81 C83 -0.9(15) . . . . ?
C75 C80 C85 C87 94.5(12) . . . . ?
C79 C80 C85 C87 -83.6(13) . . . . ?
C100 O10 C86 C87 -114.3(13) . . . . ?
Zn3 O10 C86 C87 89.1(12) . . . . ?
C100 O10 C86 C91 66.5(15) . . . . ?
Zn3 O10 C86 C91 -90.2(12) . . . . ?
C91 C86 C87 C88 -5(2) . . . . ?
O10 C86 C87 C88 176.1(11) . . . . ?
C91 C86 C87 C85 170.2(12) . . . . ?
O10 C86 C87 C85 -9.0(18) . . . . ?
C80 C85 C87 C86 -95.4(14) . . . . ?
C80 C85 C87 C88 79.4(14) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C85 C87 C88 C89 -173.2(13) . . . . ?
C87 C88 C89 C90 0(2) . . . . ?
C87 C88 C89 C92 -176.2(13) . . . . ?
C88 C89 C90 C91 2(2) . . . . ?
C92 C89 C90 C91 177.9(14) . . . . ?
C87 C86 C91 C96 -166.8(13) . . . . ?
O10 C86 C91 C96 12(2) . . . . ?
C87 C86 C91 C90 6(2) . . . . ?
O10 C86 C91 C90 -175.3(10) . . . . ?
C89 C90 C91 C86 -4(2) . . . . ?
C89 C90 C91 C96 168.7(14) . . . . ?
C88 C89 C92 C93 -11(2) . . . . ?
C90 C89 C92 C93 173.0(16) . . . . ?
C88 C89 C92 C95 -127.0(18) . . . . ?
C90 C89 C92 C95 57(2) . . . . ?
C88 C89 C92 C94 113(2) . . . . ?
C90 C89 C92 C94 -63(2) . . . . ?
C86 C91 C96 C54 89.1(18) . . . . ?
C90 C91 C96 C54 -83(2) . . . . ?
C53 C54 C96 C91 -84(2) . . . . ?
C55 C54 C96 C91 86.2(17) . . . . ?
C64 O8 C97 C98 86.8(14) . . . . ?
Zn3 O8 C97 C98 -105.6(11) . . . . ?
O8 C97 C98 C99 74.6(16) . . . . ?
C86 O10 C100 C101 93.8(15) . . . . ?
Zn3 O10 C100 C101 -109.9(14) . . . . ?
O10 C100 C101 C102 175.2(14) . . . . ?
Zn2 O12 C103 O11 20(2) . . . . ?
Zn2 O12 C103 C104 -159.5(11) . . . . ?
Zn3 O11 C103 O12 21(3) . . . . ?
Zn3 O11 C103 C104 -159.8(12) . . . . ?
O17 Zn4 O15 C127 178.0(13) . . . . ?
O13 Zn4 O15 C127 1.9(19) . . . . ?
O14 Zn4 O15 C127 -86.2(13) . . . . ?
O16 Zn4 O15 C127 83.8(13) . . . . ?
O21 Zn6 O19 C157 3(2) . . . . ?
O23 Zn6 O19 C157 -178.7(14) . . . . ?
O22 Zn6 O19 C157 -84.2(14) . . . . ?
O20 Zn6 O19 C157 83.9(14) . . . . ?
Zn5 O13 C105 C110 -89.1(11) . . . . ?
Zn4 O13 C105 C110 91.8(11) . . . . ?
Zn5 O13 C105 C106 87.8(11) . . . . ?
Zn4 O13 C105 C106 -91.3(12) . . . . ?
O13 C105 C106 C107 -178.0(10) . . . . ?
C110 C105 C106 C107 -1.0(16) . . . . ?
O13 C105 C106 C148 5.5(16) . . . . ?
C110 C105 C106 C148 -177.6(10) . . . . ?
C105 C106 C107 C108 -1.2(18) . . . . ?
C148 C106 C107 C108 175.4(11) . . . . ?
C106 C107 C108 C109 1.8(18) . . . . ?
C106 C107 C108 C111 178.2(13) . . . . ?
C107 C108 C109 C110 -0.2(18) . . . . ?
C111 C108 C109 C110 -176.5(12) . . . . ?
O13 C105 C110 C109 179.6(10) . . . . ?
C106 C105 C110 C109 2.7(16) . . . . ?
O13 C105 C110 C115 -6.0(15) . . . . ?
C106 C105 C110 C115 177.1(10) . . . . ?
C108 C109 C110 C105 -2.1(18) . . . . ?
C108 C109 C110 C115 -176.8(10) . . . . ?
C107 C108 C111 C11Y -100(3) . . . . ?
C109 C108 C111 C11Y 76(3) . . . . ?
C107 C108 C111 C113 -61(2) . . . . ?
C109 C108 C111 C113 115.6(19) . . . . ?
C107 C108 C111 C114 174.7(18) . . . . ?
C109 C108 C111 C114 -9(2) . . . . ?
C107 C108 C111 C11Z 138(3) . . . . ?
C109 C108 C111 C11Z -45(3) . . . . ?
C107 C108 C111 C11X 26(4) . . . . ?
C109 C108 C111 C11X -158(3) . . . . ?
C107 C108 C111 C112 61(2) . . . . ?
C109 C108 C111 C112 -123(2) . . . . ?
C105 C110 C115 C117 -90.6(13) . . . . ?
C109 C110 C115 C117 84.0(12) . . . . ?
C149 O16 C116 C121 -73.7(13) . . . . ?
Zn4 O16 C116 C121 89.8(11) . . . . ?
C149 O16 C116 C117 107.4(11) . . . . ?
Zn4 O16 C116 C117 -89.0(10) . . . . ?
C121 C116 C117 C118 4.1(18) . . . . ?
O16 C116 C117 C118 -177.0(10) . . . . ?
C121 C116 C117 C115 -172.1(11) . . . . ?
O16 C116 C117 C115 6.8(17) . . . . ?
C110 C115 C117 C118 -78.3(14) . . . . ?
C110 C115 C117 C116 97.9(13) . . . . ?
C116 C117 C118 C119 -0.8(19) . . . . ?
C115 C117 C118 C119 175.5(12) . . . . ?
C117 C118 C119 C120 -2(2) . . . . ?
C117 C118 C119 C122 178.2(12) . . . . ?
C118 C119 C120 C121 1(2) . . . . ?
C122 C119 C120 C121 -178.9(12) . . . . ?
C117 C116 C121 C120 -4.7(18) . . . . ?
O16 C116 C121 C120 176.4(10) . . . . ?
C117 C116 C121 C126 168.3(11) . . . . ?
O16 C116 C121 C126 -10.5(17) . . . . ?
C119 C120 C121 C116 2.0(19) . . . . ?
C119 C120 C121 C126 -171.4(11) . . . . ?
C118 C119 C122 C123 1(2) . . . . ?
C120 C119 C122 C123 -179.4(13) . . . . ?
C118 C119 C122 C124 -120.4(15) . . . . ?
C120 C119 C122 C124 59.6(17) . . . . ?
C118 C119 C122 C125 122.9(14) . . . . ?
C120 C119 C122 C125 -57.1(17) . . . . ?
C116 C121 C126 C128 -95.8(13) . . . . ?
C120 C121 C126 C128 77.4(14) . . . . ?
Zn4 O15 C127 C128 -92.3(15) . . . . ?
Zn4 O15 C127 C132 89.8(15) . . . . ?
O15 C127 C128 C129 179.0(10) . . . . ?
C132 C127 C128 C129 -3.1(16) . . . . ?
O15 C127 C128 C126 2.1(16) . . . . ?
C132 C127 C128 C126 180.0(10) . . . . ?
C121 C126 C128 C127 86.0(13) . . . . ?
C121 C126 C128 C129 -90.9(13) . . . . ?
C127 C128 C129 C130 0.4(17) . . . . ?
C126 C128 C129 C130 177.2(10) . . . . ?
C128 C129 C130 C131 2.7(18) . . . . ?
C128 C129 C130 C133 -179.8(10) . . . . ?
C129 C130 C131 C132 -3(2) . . . . ?
C133 C130 C131 C132 179.8(12) . . . . ?
C130 C131 C132 C127 0.0(19) . . . . ?
C130 C131 C132 C137 -179.2(12) . . . . ?
O15 C127 C132 C131 -179.1(11) . . . . ?
C128 C127 C132 C131 3.0(17) . . . . ?
O15 C127 C132 C137 0.1(16) . . . . ?
C128 C127 C132 C137 -177.8(10) . . . . ?
C131 C130 C133 C134 0.0(19) . . . . ?
C129 C130 C133 C134 -177.4(13) . . . . ?
C131 C130 C133 C135 118.5(15) . . . . ?
C129 C130 C133 C135 -58.9(16) . . . . ?
C131 C130 C133 C136 -121.4(16) . . . . ?
C129 C130 C133 C136 61.3(17) . . . . ?
C131 C132 C137 C139 89.9(13) . . . . ?
C127 C132 C137 C139 -89.3(13) . . . . ?
C152 O14 C138 C143 -76.8(15) . . . . ?
Zn4 O14 C138 C143 92.3(13) . . . . ?
C152 O14 C138 C139 102.2(14) . . . . ?
Zn4 O14 C138 C139 -88.7(12) . . . . ?
C143 C138 C139 C140 4(2) . . . . ?
O14 C138 C139 C140 -175.2(12) . . . . ?
C143 C138 C139 C137 -172.9(13) . . . . ?
O14 C138 C139 C137 8(2) . . . . ?
C132 C137 C139 C140 -76.4(15) . . . . ?
C132 C137 C139 C138 100.2(15) . . . . ?
C138 C139 C140 C141 1(2) . . . . ?
C137 C139 C140 C141 177.3(13) . . . . ?
C139 C140 C141 C142 -4(2) . . . . ?
C139 C140 C141 C144 176.5(12) . . . . ?
C140 C141 C142 C143 3(2) . . . . ?
C144 C141 C142 C143 -177.2(12) . . . . ?
C141 C142 C143 C138 1(2) . . . . ?
C141 C142 C143 C148 -172.6(12) . . . . ?
O14 C138 C143 C142 174.6(12) . . . . ?
C139 C138 C143 C142 -4(2) . . . . ?
O14 C138 C143 C148 -12(2) . . . . ?
C139 C138 C143 C148 168.9(12) . . . . ?
C140 C141 C144 C147 169.2(14) . . . . ?
C142 C141 C144 C147 -10.2(19) . . . . ?
C140 C141 C144 C145 45.0(18) . . . . ?
C142 C141 C144 C145 -134.4(14) . . . . ?
C140 C141 C144 C146 -71.1(18) . . . . ?
C142 C141 C144 C146 109.5(16) . . . . ?
C105 C106 C148 C143 90.6(13) . . . . ?
C107 C106 C148 C143 -86.0(13) . . . . ?
C142 C143 C148 C106 78.8(14) . . . . ?
C138 C143 C148 C106 -94.5(15) . . . . ?
C116 O16 C149 C150 -80.7(12) . . . . ?
Zn4 O16 C149 C150 118.0(11) . . . . ?
O16 C149 C150 C151 176.0(13) . . . . ?
C138 O14 C152 C153 -92(2) . . . . ?
Zn4 O14 C152 C153 102(2) . . . . ?
C138 O14 C152 C15X -154(2) . . . . ?
Zn4 O14 C152 C15X 39(3) . . . . ?
O14 C152 C153 C154 -69(3) . . . . ?
O14 C152 C15X C154 57(4) . . . . ?
Zn5 O18 C155 O17 -28.9(17) . . . . ?
Zn5 O18 C155 C156 150.9(10) . . . . ?
Zn4 O17 C155 O18 -18(2) . . . . ?
Zn4 O17 C155 C156 162.4(10) . . . . ?
Zn6 O19 C157 C162 -86.4(18) . . . . ?
Zn6 O19 C157 C158 87.1(16) . . . . ?
O19 C157 C158 C159 -177.4(11) . . . . ?
C162 C157 C158 C159 -3.6(18) . . . . ?
O19 C157 C158 C200 4.8(17) . . . . ?
C162 C157 C158 C200 178.7(11) . . . . ?
C157 C158 C159 C160 7.5(18) . . . . ?
C200 C158 C159 C160 -174.8(12) . . . . ?
C158 C159 C160 C161 -9.0(19) . . . . ?
C158 C159 C160 C163 172.8(11) . . . . ?
C159 C160 C161 C162 6.8(19) . . . . ?
C163 C160 C161 C162 -175.1(12) . . . . ?
O19 C157 C162 C161 175.2(12) . . . . ?
C158 C157 C162 C161 1.8(19) . . . . ?
O19 C157 C162 C167 -7.4(19) . . . . ?
C158 C157 C162 C167 179.2(11) . . . . ?
C160 C161 C162 C157 -3(2) . . . . ?
C160 C161 C162 C167 179.1(12) . . . . ?
C159 C160 C163 C164 -60.7(18) . . . . ?
C161 C160 C163 C164 121.2(16) . . . . ?
C159 C160 C163 C166 179.8(12) . . . . ?
C161 C160 C163 C166 1.8(19) . . . . ?
C159 C160 C163 C165 64.6(17) . . . . ?
C161 C160 C163 C165 -113.5(16) . . . . ?
C157 C162 C167 C169 94.6(14) . . . . ?
C161 C162 C167 C169 -87.9(15) . . . . ?
C201 O20 C168 C173 114.0(13) . . . . ?
Zn6 O20 C168 C173 -89.2(12) . . . . ?
C201 O20 C168 C169 -69.3(15) . . . . ?
Zn6 O20 C168 C169 87.5(13) . . . . ?
C173 C168 C169 C170 -6.9(18) . . . . ?
O20 C168 C169 C170 176.4(11) . . . . ?
C173 C168 C169 C167 168.7(11) . . . . ?
O20 C168 C169 C167 -8.0(19) . . . . ?
C162 C167 C169 C170 81.4(15) . . . . ?
C162 C167 C169 C168 -93.9(14) . . . . ?
C168 C169 C170 C171 3(2) . . . . ?
C167 C169 C170 C171 -172.8(12) . . . . ?
C169 C170 C171 C172 3(2) . . . . ?
C169 C170 C171 C174 -175.8(13) . . . . ?
C170 C171 C172 C173 -5.0(19) . . . . ?
C174 C171 C172 C173 174.0(12) . . . . ?
C171 C172 C173 C168 0.8(19) . . . . ?
C171 C172 C173 C178 173.5(12) . . . . ?
O20 C168 C173 C172 -177.9(11) . . . . ?
C169 C168 C173 C172 5.3(18) . . . . ?
O20 C168 C173 C178 9.6(17) . . . . ?
C169 C168 C173 C178 -167.2(11) . . . . ?
C170 C171 C174 C177 -178.6(15) . . . . ?
C172 C171 C174 C177 3(2) . . . . ?
C170 C171 C174 C176 59.8(18) . . . . ?
C172 C171 C174 C176 -119.1(14) . . . . ?
C170 C171 C174 C175 -59.2(17) . . . . ?
C172 C171 C174 C175 121.9(14) . . . . ?
C172 C173 C178 C180 -79.6(14) . . . . ?
C168 C173 C178 C180 93.0(13) . . . . ?
Zn5 O21 C179 C180 -91.2(10) . . . . ?
Zn6 O21 C179 C180 89.3(11) . . . . ?
Zn5 O21 C179 C184 88.9(10) . . . . ?
Zn6 O21 C179 C184 -90.6(12) . . . . ?
O21 C179 C180 C181 -179.7(9) . . . . ?
C184 C179 C180 C181 0.1(16) . . . . ?
O21 C179 C180 C178 -0.9(15) . . . . ?
C184 C179 C180 C178 179.0(9) . . . . ?
C173 C178 C180 C179 -96.0(12) . . . . ?
C173 C178 C180 C181 82.9(12) . . . . ?
C179 C180 C181 C182 -0.9(16) . . . . ?
C178 C180 C181 C182 -179.8(9) . . . . ?
C180 C181 C182 C183 2.2(15) . . . . ?
C180 C181 C182 C185 -179.6(10) . . . . ?
C181 C182 C183 C184 -2.8(15) . . . . ?
C185 C182 C183 C184 179.0(10) . . . . ?
C180 C179 C184 C183 -0.7(15) . . . . ?
O21 C179 C184 C183 179.1(9) . . . . ?
C180 C179 C184 C189 -176.6(9) . . . . ?
O21 C179 C184 C189 3.3(15) . . . . ?
C182 C183 C184 C179 2.1(15) . . . . ?
C182 C183 C184 C189 178.1(10) . . . . ?
C183 C182 C185 C186 -122.0(12) . . . . ?
C181 C182 C185 C186 59.8(14) . . . . ?
C183 C182 C185 C187 -0.5(16) . . . . ?
C181 C182 C185 C187 -178.7(11) . . . . ?
C183 C182 C185 C188 120.2(12) . . . . ?
C181 C182 C185 C188 -58.0(14) . . . . ?
C179 C184 C189 C191 90.5(12) . . . . ?
C183 C184 C189 C191 -85.4(13) . . . . ?
C204 O22 C190 C191 -79.1(15) . . . . ?
Zn6 O22 C190 C191 90.9(13) . . . . ?
C204 O22 C190 C195 104.5(14) . . . . ?
Zn6 O22 C190 C195 -85.6(13) . . . . ?
O22 C190 C191 C192 175.8(11) . . . . ?
C195 C190 C191 C192 -8(2) . . . . ?
O22 C190 C191 C189 -7(2) . . . . ?
C195 C190 C191 C189 168.9(12) . . . . ?
C184 C189 C191 C190 -93.0(14) . . . . ?
C184 C189 C191 C192 83.8(14) . . . . ?
C190 C191 C192 C193 3.7(19) . . . . ?
C189 C191 C192 C193 -173.2(11) . . . . ?
C191 C192 C193 C194 -1.2(19) . . . . ?
C191 C192 C193 C196 -176.6(11) . . . . ?
C192 C193 C194 C195 3(2) . . . . ?
C196 C193 C194 C195 178.3(13) . . . . ?
C193 C194 C195 C190 -7(2) . . . . ?
C193 C194 C195 C200 170.7(13) . . . . ?
O22 C190 C195 C194 -174.4(12) . . . . ?
C191 C190 C195 C194 9(2) . . . . ?
O22 C190 C195 C200 8(2) . . . . ?
C191 C190 C195 C200 -168.4(12) . . . . ?
C194 C193 C196 C198 -96.3(17) . . . . ?
C192 C193 C196 C198 78.9(16) . . . . ?
C194 C193 C196 C199 26.8(18) . . . . ?
C192 C193 C196 C199 -158.0(13) . . . . ?
C194 C193 C196 C197 141.7(15) . . . . ?
C192 C193 C196 C197 -43.1(17) . . . . ?
C159 C158 C200 C195 89.4(13) . . . . ?
C157 C158 C200 C195 -92.9(14) . . . . ?
C194 C195 C200 C158 -80.7(15) . . . . ?
C190 C195 C200 C158 96.8(15) . . . . ?
C168 O20 C201 C202 -101.7(14) . . . . ?
Zn6 O20 C201 C202 101.3(14) . . . . ?
O20 C201 C202 C203 -169.1(13) . . . . ?
C190 O22 C204 C205 -83.1(17) . . . . ?
Zn6 O22 C204 C205 107.7(13) . . . . ?
O22 C204 C205 C206 -177.7(14) . . . . ?
Zn6 O23 C207 O24 -17(3) . . . . ?
Zn6 O23 C207 C208 162.4(13) . . . . ?
Zn5 O24 C207 O23 -25(2) . . . . ?
Zn5 O24 C207 C208 155.7(12) . . . . ?
