#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:39:32 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715422.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_7715422
loop_
_publ_author_name
'Fernández-Fariña, Sandra'
'Maneiro, Marcelino'
'Zaragoza, Guillermo'
'Seco, José M'
'Pedrido, Rosa'
'González-Noya, Ana M'
_publ_section_title
;
 Nickel, copper, and zinc dinuclear helicates: how do bulky groups
 influence their architecture?
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5685
_journal_paper_doi               10.1039/d4dt00279b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C86 H104 N4 O4 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C90 H110 N6 O4 Zn2'
_chemical_formula_weight         1470.63
_chemical_name_systematic        Zn2(L5)2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-02-22T15:46:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                98.5050(10)
_cell_angle_beta                 93.3200(10)
_cell_angle_gamma                97.5040(10)
_cell_formula_units_Z            4
_cell_length_a                   16.3465(6)
_cell_length_b                   19.9440(7)
_cell_length_c                   25.4842(10)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     8121.2(5)
_computing_cell_refinement       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX3v2018.7-2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'Incoatec multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            342113
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1953
_refine_ls_number_reflns         33158
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+13.4626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0
_reflns_number_gt                25098
_reflns_number_total             33158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00279b2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7715415--7715422.cif.'
_cod_database_code               7715422
_shelx_estimated_absorpt_t_min   0.95
_shelx_estimated_absorpt_t_max   0.981
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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
N3 N 0.3997(2) -0.08267(19) 0.87016(16) 0.0644(10) Uani 1 1 d . . . . .
C44 C 0.3583(3) -0.1160(2) 0.89547(17) 0.0538(10) Uani 1 1 d . . . . .
C45 C 0.3063(3) -0.1611(3) 0.92512(19) 0.0755(14) Uani 1 1 d . . . . .
H45A H 0.263416 -0.136506 0.941055 0.113 Uiso 1 1 calc R U . . .
H45B H 0.340787 -0.174912 0.953264 0.113 Uiso 1 1 calc R U . . .
H45C H 0.280059 -0.20193 0.900731 0.113 Uiso 1 1 calc R U . . .
N4 N 0.5178(3) 0.1489(2) 0.77019(16) 0.0848(14) Uani 1 1 d . . . . .
C46 C 0.4822(3) 0.1147(2) 0.79689(17) 0.0623(12) Uani 1 1 d . . . . .
C47 C 0.4373(3) 0.0717(2) 0.83033(17) 0.0580(11) Uani 1 1 d . . . . .
H47A H 0.3989 0.097688 0.850138 0.087 Uiso 1 1 calc R U . . .
H47B H 0.476629 0.057294 0.855407 0.087 Uiso 1 1 calc R U . . .
H47C H 0.406053 0.03123 0.807924 0.087 Uiso 1 1 calc R U . . .
N5 N 0.5220(4) 0.5425(4) 0.6703(3) 0.152(3) Uani 1 1 d . . . . .
C48 C 0.5313(4) 0.5989(4) 0.6686(2) 0.0839(16) Uani 1 1 d . . . . .
C49 C 0.5428(4) 0.6717(3) 0.6662(2) 0.0935(18) Uani 1 1 d . . . . .
H49A H 0.602149 0.688728 0.668359 0.14 Uiso 1 1 calc R U . . .
H49B H 0.517609 0.695957 0.69599 0.14 Uiso 1 1 calc R U . . .
H49C H 0.516561 0.679698 0.632531 0.14 Uiso 1 1 calc R U . . .
N6 N 0.2879(2) 0.4508(2) 0.44957(14) 0.0639(10) Uani 1 1 d . . . . .
C50 C 0.2814(2) 0.5065(3) 0.46387(17) 0.0534(10) Uani 1 1 d . . . . .
C51 C 0.2703(3) 0.5768(2) 0.4833(3) 0.095(2) Uani 1 1 d . . . . .
H51A H 0.277256 0.604159 0.454502 0.143 Uiso 1 1 calc R U . . .
H51B H 0.311591 0.595882 0.512951 0.143 Uiso 1 1 calc R U . . .
H51C H 0.214653 0.577736 0.495478 0.143 Uiso 1 1 calc R U . . .
Zn1_1 Zn 0.12014(2) 1.29209(2) 0.69549(2) 0.02523(8) Uani 1 1 d . . . . .
O1_1 O 0.05732(13) 1.35338(11) 0.66433(8) 0.0333(5) Uani 1 1 d . . . . .
C1_1 C 0.07235(19) 1.38341(16) 0.62308(12) 0.0291(7) Uani 1 1 d . . . . .
C2_1 C 0.02157(19) 1.43207(17) 0.60881(12) 0.0319(7) Uani 1 1 d . . . . .
C3_1 C 0.0371(2) 1.46012(17) 0.56327(13) 0.0354(7) Uani 1 1 d . . . . .
H3_1 H 0.003155 1.492133 0.553423 0.043 Uiso 1 1 calc R U . . .
C4_1 C 0.1003(2) 1.44373(17) 0.53094(13) 0.0350(7) Uani 1 1 d . . . . .
H4_1 H 0.107906 1.463488 0.499558 0.042 Uiso 1 1 calc R U . . .
C5_1 C 0.15055(19) 1.39920(16) 0.54507(12) 0.0303(7) Uani 1 1 d . . . . .
H5_1 H 0.194286 1.388587 0.523715 0.036 Uiso 1 1 calc R U . . .
C6_1 C 0.13872(18) 1.36840(15) 0.59111(11) 0.0258(6) Uani 1 1 d . . . . .
C7_1 C 0.19786(18) 1.32474(14) 0.60253(11) 0.0253(6) Uani 1 1 d . . . . .
H7_1 H 0.238689 1.320189 0.577676 0.03 Uiso 1 1 calc R U . . .
N1_1 N 0.20445(15) 1.29022(12) 0.64176(9) 0.0260(5) Uani 1 1 d . . . . .
C8_1 C 0.27239(18) 1.25086(14) 0.64040(11) 0.0246(6) Uani 1 1 d . . . . .
C9_1 C 0.26946(18) 1.19172(15) 0.60167(11) 0.0269(6) Uani 1 1 d . . . . .
C10_1 C 0.33724(19) 1.15638(15) 0.60089(12) 0.0289(7) Uani 1 1 d . . . . .
H10_1 H 0.336348 1.117178 0.57456 0.035 Uiso 1 1 calc R U . . .
C11_1 C 0.40621(19) 1.17583(15) 0.63689(12) 0.0283(7) Uani 1 1 d . . . . .
C12_1 C 0.40592(19) 1.23288(14) 0.67535(12) 0.0270(6) Uani 1 1 d . . . . .
H12_1 H 0.452114 1.246359 0.70082 0.032 Uiso 1 1 calc R U . . .
C13_1 C 0.34009(18) 1.27119(14) 0.67795(11) 0.0248(6) Uani 1 1 d . . . . .
C14_1 C 0.47919(19) 1.13594(15) 0.63458(13) 0.0311(7) Uani 1 1 d . . . . .
H14A_1 H 0.520528 1.156689 0.664401 0.037 Uiso 1 1 calc R U . . .
H14B_1 H 0.50547 1.140551 0.601016 0.037 Uiso 1 1 calc R U . . .
C15_1 C 0.45705(19) 1.06028(15) 0.63752(12) 0.0278(6) Uani 1 1 d . . . . .
C16_1 C 0.49811(18) 1.01174(15) 0.60953(12) 0.0273(6) Uani 1 1 d . . . . .
H16_1 H 0.539207 1.026321 0.587179 0.033 Uiso 1 1 calc R U . . .
C17_1 C 0.48120(18) 0.94179(15) 0.61299(12) 0.0265(6) Uani 1 1 d . . . . .
C18_1 C 0.42082(18) 0.92129(15) 0.64619(11) 0.0265(6) Uani 1 1 d . . . . .
C19_1 C 0.37748(19) 0.96898(15) 0.67514(12) 0.0291(7) Uani 1 1 d . . . . .
N2_1 N 0.39932(15) 0.84913(12) 0.64964(10) 0.0273(5) Uani 1 1 d . . . . .
C20_1 C 0.39721(19) 1.03759(16) 0.67003(12) 0.0301(7) Uani 1 1 d . . . . .
H20_1 H 0.368621 1.070327 0.689537 0.036 Uiso 1 1 calc R U . . .
C21_1 C 0.40914(19) 0.83300(16) 0.69678(13) 0.0308(7) Uani 1 1 d . . . . .
H21_1 H 0.439871 0.867575 0.72277 0.037 Uiso 1 1 calc R U . . .
C22_1 C 0.3800(2) 0.76986(16) 0.71535(12) 0.0317(7) Uani 1 1 d . . . . .
C23_1 C 0.3312(2) 0.71214(16) 0.68371(13) 0.0329(7) Uani 1 1 d . . . . .
O2_1 O 0.31154(15) 0.71056(12) 0.63349(9) 0.0426(6) Uani 1 1 d . . . . .
C24_1 C 0.3032(2) 0.65398(17) 0.70880(14) 0.0391(8) Uani 1 1 d . . . . .
C25_1 C 0.3233(3) 0.65814(19) 0.76231(16) 0.0500(10) Uani 1 1 d . . . . .
H25_1 H 0.304751 0.61998 0.778999 0.06 Uiso 1 1 calc R U . . .
C26_1 C 0.3695(3) 0.7154(2) 0.79346(16) 0.0577(11) Uani 1 1 d . . . . .
H26_1 H 0.380639 0.716312 0.830573 0.069 Uiso 1 1 calc R U . . .
C27_1 C 0.3985(2) 0.77035(18) 0.77007(14) 0.0440(9) Uani 1 1 d . . . . .
H27_1 H 0.431391 0.80904 0.790848 0.053 Uiso 1 1 calc R U . . .
C28_1 C -0.0482(2) 1.4520(2) 0.64333(15) 0.0471(10) Uani 1 1 d . . . . .
C29_1 C -0.0137(3) 1.4808(2) 0.70057(15) 0.0600(12) Uani 1 1 d . . . . .
H29A_1 H -0.059179 1.492646 0.722009 0.09 Uiso 1 1 calc R U . . .
H29B_1 H 0.026378 1.521889 0.700659 0.09 Uiso 1 1 calc R U . . .
H29C_1 H 0.013586 1.446287 0.715669 0.09 Uiso 1 1 calc R U . . .
C30_1 C -0.0922(3) 1.5070(2) 0.62224(17) 0.0613(12) Uani 1 1 d . . . . .
H30A_1 H -0.136011 1.518398 0.645228 0.092 Uiso 1 1 calc R U . . .
H30B_1 H -0.116525 1.489587 0.585942 0.092 Uiso 1 1 calc R U . . .
H30C_1 H -0.052213 1.548046 0.622031 0.092 Uiso 1 1 calc R U . . .
C31_1 C -0.1128(2) 1.3881(2) 0.64291(19) 0.0646(13) Uani 1 1 d . . . . .
H31A_1 H -0.155968 1.399888 0.666389 0.097 Uiso 1 1 calc R U . . .
H31B_1 H -0.085724 1.351803 0.655492 0.097 Uiso 1 1 calc R U . . .
H31C_1 H -0.137871 1.372154 0.606596 0.097 Uiso 1 1 calc R U . . .
C32_1 C 0.1946(2) 1.16457(16) 0.56303(12) 0.0332(7) Uani 1 1 d . . . . .
H32A_1 H 0.147188 1.187166 0.575323 0.04 Uiso 1 1 calc R U . . .
H32B_1 H 0.180248 1.114886 0.563473 0.04 Uiso 1 1 calc R U . . .
C33_1 C 0.2072(2) 1.1758(2) 0.50604(13) 0.0462(9) Uani 1 1 d . . . . .
H33A_1 H 0.156565 1.156864 0.483304 0.069 Uiso 1 1 calc R U . . .
H33B_1 H 0.253221 1.152691 0.493172 0.069 Uiso 1 1 calc R U . . .
H33C_1 H 0.219782 1.224923 0.50497 0.069 Uiso 1 1 calc R U . . .
C34_1 C 0.3443(2) 1.33417(15) 0.71951(12) 0.0294(7) Uani 1 1 d . . . . .
H34A_1 H 0.377789 1.327847 0.751569 0.035 Uiso 1 1 calc R U . . .
H34B_1 H 0.28772 1.339376 0.729827 0.035 Uiso 1 1 calc R U . . .
C35_1 C 0.3817(3) 1.39909(17) 0.70031(14) 0.0497(10) Uani 1 1 d . . . . .
H35A_1 H 0.379968 1.438557 0.727941 0.075 Uiso 1 1 calc R U . . .
H35B_1 H 0.349965 1.404823 0.66784 0.075 Uiso 1 1 calc R U . . .
H35C_1 H 0.439251 1.395785 0.692756 0.075 Uiso 1 1 calc R U . . .
C36_1 C 0.53006(19) 0.89278(16) 0.58163(12) 0.0304(7) Uani 1 1 d . . . . .
H36A_1 H 0.516869 0.846938 0.592068 0.037 Uiso 1 1 calc R U . . .
H36B_1 H 0.58985 0.908367 0.590935 0.037 Uiso 1 1 calc R U . . .
C37_1 C 0.5124(2) 0.88676(17) 0.52148(13) 0.0352(7) Uani 1 1 d . . . . .
H37A_1 H 0.545913 0.85454 0.503343 0.053 Uiso 1 1 calc R U . . .
H37B_1 H 0.526328 0.93178 0.510711 0.053 Uiso 1 1 calc R U . . .
H37C_1 H 0.453574 0.870082 0.511805 0.053 Uiso 1 1 calc R U . . .
C38_1 C 0.3083(2) 0.94941(16) 0.71037(13) 0.0329(7) Uani 1 1 d . . . . .
H38A_1 H 0.329658 0.922906 0.736756 0.04 Uiso 1 1 calc R U . . .
H38B_1 H 0.292587 0.991778 0.73019 0.04 Uiso 1 1 calc R U . . .
C39_1 C 0.2316(2) 0.90754(19) 0.67970(14) 0.0408(8) Uani 1 1 d . . . . .
H39A_1 H 0.187614 0.901668 0.703841 0.061 Uiso 1 1 calc R U . . .
H39B_1 H 0.244652 0.862544 0.664274 0.061 Uiso 1 1 calc R U . . .
H39C_1 H 0.213073 0.931335 0.65116 0.061 Uiso 1 1 calc R U . . .
C40_1 C 0.2525(3) 0.58968(18) 0.67607(16) 0.0514(10) Uani 1 1 d . . . . .
C41_1 C 0.1726(3) 0.6062(2) 0.6516(2) 0.0740(15) Uani 1 1 d . . . . .
H41A_1 H 0.140559 0.564198 0.631776 0.111 Uiso 1 1 calc R U . . .
H41B_1 H 0.185006 0.639341 0.627379 0.111 Uiso 1 1 calc R U . . .
H41C_1 H 0.140368 0.625705 0.679821 0.111 Uiso 1 1 calc R U . . .
C42_1 C 0.3051(4) 0.5583(2) 0.6331(2) 0.0874(19) Uani 1 1 d . . . . .
H42A_1 H 0.275011 0.51476 0.6145 0.131 Uiso 1 1 calc R U . . .
H42B_1 H 0.35764 0.550261 0.649938 0.131 Uiso 1 1 calc R U . . .
H42C_1 H 0.316186 0.589929 0.607532 0.131 Uiso 1 1 calc R U . . .
C43_1 C 0.2287(3) 0.5342(2) 0.71063(19) 0.0639(12) Uani 1 1 d . . . . .
H43A_1 H 0.200005 0.492801 0.688003 0.096 Uiso 1 1 calc R U . . .
H43B_1 H 0.192024 0.550956 0.737175 0.096 Uiso 1 1 calc R U . . .
H43C_1 H 0.278784 0.523497 0.728717 0.096 Uiso 1 1 calc R U . . .
Zn1_2 Zn 0.34786(2) 0.77699(2) 0.58969(2) 0.02818(8) Uani 1 1 d . . . . .
O1_2 O 0.14266(13) 1.33068(10) 0.76931(8) 0.0304(5) Uani 1 1 d . . . . .
C1_2 C 0.1000(2) 1.31423(15) 0.80837(12) 0.0291(7) Uani 1 1 d . . . . .
C2_2 C 0.1069(2) 1.36030(16) 0.85772(12) 0.0337(7) Uani 1 1 d . . . . .
C3_2 C 0.0648(3) 1.33948(19) 0.89943(14) 0.0473(9) Uani 1 1 d . . . . .
H3_2 H 0.069992 1.369748 0.932313 0.057 Uiso 1 1 calc R U . . .
C4_2 C 0.0150(3) 1.2762(2) 0.89557(16) 0.0635(13) Uani 1 1 d . . . . .
H4_2 H -0.011675 1.263315 0.92546 0.076 Uiso 1 1 calc R U . . .
C5_2 C 0.0055(3) 1.23359(19) 0.84859(15) 0.0561(11) Uani 1 1 d . . . . .
H5_2 H -0.02972 1.191104 0.845422 0.067 Uiso 1 1 calc R U . . .
C6_2 C 0.0465(2) 1.25056(16) 0.80391(13) 0.0373(8) Uani 1 1 d . . . . .
C7_2 C 0.0326(2) 1.20009(16) 0.75687(13) 0.0354(8) Uani 1 1 d . . . . .
H7_2 H -0.000757 1.158486 0.760341 0.043 Uiso 1 1 calc R U . . .
N1_2 N 0.05918(16) 1.20330(12) 0.71025(10) 0.0283(6) Uani 1 1 d . . . . .
C8_2 C 0.04415(19) 1.13992(15) 0.67319(12) 0.0286(7) Uani 1 1 d . . . . .
C9_2 C -0.0076(2) 1.13460(16) 0.62681(14) 0.0350(7) Uani 1 1 d . . . . .
C10_2 C -0.02174(19) 1.07184(16) 0.59272(13) 0.0333(7) Uani 1 1 d . . . . .
H10_2 H -0.056953 1.067539 0.561064 0.04 Uiso 1 1 calc R U . . .
C11_2 C 0.01402(18) 1.01588(15) 0.60370(12) 0.0288(7) Uani 1 1 d . . . . .
C12_2 C 0.06670(19) 1.02356(15) 0.64926(12) 0.0285(7) Uani 1 1 d . . . . .
H12_2 H 0.092193 0.985486 0.656714 0.034 Uiso 1 1 calc R U . . .
C13_2 C 0.08398(18) 1.08465(15) 0.68466(12) 0.0270(6) Uani 1 1 d . . . . .
C14_2 C -0.00586(19) 0.94719(15) 0.56767(13) 0.0318(7) Uani 1 1 d . . . . .
H14A_2 H -0.049275 0.918339 0.583033 0.038 Uiso 1 1 calc R U . . .
H14B_2 H -0.028978 0.95473 0.532593 0.038 Uiso 1 1 calc R U . . .
C15_2 C 0.06706(18) 0.90850(15) 0.55928(12) 0.0288(7) Uani 1 1 d . . . . .
C16_2 C 0.0622(2) 0.84048(17) 0.56482(17) 0.0462(9) Uani 1 1 d . . . . .
H16_2 H 0.011782 0.817748 0.574437 0.055 Uiso 1 1 calc R U . . .
C17_2 C 0.1286(2) 0.80379(17) 0.55681(17) 0.0472(10) Uani 1 1 d . . . . .
C18_2 C 0.20159(19) 0.83765(15) 0.54258(12) 0.0295(7) Uani 1 1 d . . . . .
C19_2 C 0.21032(19) 0.90716(15) 0.53849(12) 0.0286(7) Uani 1 1 d . . . . .
N2_2 N 0.27122(16) 0.80015(13) 0.53323(10) 0.0300(6) Uani 1 1 d . . . . .
C20_2 C 0.14173(19) 0.94086(15) 0.54626(12) 0.0290(7) Uani 1 1 d . . . . .
H20_2 H 0.146193 0.987859 0.542513 0.035 Uiso 1 1 calc R U . . .
C21_2 C 0.2839(2) 0.78219(16) 0.48355(13) 0.0324(7) Uani 1 1 d . . . . .
H21_2 H 0.245506 0.794935 0.458737 0.039 Uiso 1 1 calc R U . . .
C22_2 C 0.34614(19) 0.74653(16) 0.46037(12) 0.0308(7) Uani 1 1 d . . . . .
C23_2 C 0.41003(19) 0.72152(14) 0.48959(12) 0.0273(6) Uani 1 1 d . . . . .
O2_2 O 0.41769(13) 0.73225(10) 0.54162(8) 0.0285(5) Uani 1 1 d . . . . .
C24_2 C 0.46595(19) 0.68304(15) 0.46042(12) 0.0291(7) Uani 1 1 d . . . . .
C25_2 C 0.4567(2) 0.67409(17) 0.40579(13) 0.0363(8) Uani 1 1 d . . . . .
H25_2 H 0.493833 0.648997 0.386514 0.044 Uiso 1 1 calc R U . . .
C26_2 C 0.3957(2) 0.69973(18) 0.37689(14) 0.0413(8) Uani 1 1 d . . . . .
H26_2 H 0.392245 0.692635 0.33909 0.05 Uiso 1 1 calc R U . . .
C27_2 C 0.3413(2) 0.73520(17) 0.40420(13) 0.0380(8) Uani 1 1 d . . . . .
H27_2 H 0.299364 0.752588 0.385005 0.046 Uiso 1 1 calc R U . . .
C28_2 C 0.1573(2) 1.43176(18) 0.86238(14) 0.0419(8) Uani 1 1 d . . . . .
C29_2 C 0.2483(2) 1.4256(2) 0.85530(17) 0.0632(12) Uani 1 1 d . . . . .
H29A_2 H 0.280027 1.471447 0.858579 0.095 Uiso 1 1 calc R U . . .
H29B_2 H 0.253445 1.399953 0.820039 0.095 Uiso 1 1 calc R U . . .
H29C_2 H 0.269829 1.401462 0.882754 0.095 Uiso 1 1 calc R U . . .
C30_2 C 0.1527(3) 1.4750(2) 0.91683(16) 0.0612(12) Uani 1 1 d . . . . .
H30A_2 H 0.187299 1.519441 0.918746 0.092 Uiso 1 1 calc R U . . .
H30B_2 H 0.172591 1.451147 0.944951 0.092 Uiso 1 1 calc R U . . .
H30C_2 H 0.095216 1.482124 0.921605 0.092 Uiso 1 1 calc R U . . .
C31_2 C 0.1222(3) 1.47025(18) 0.82064(16) 0.0530(10) Uani 1 1 d . . . . .
H31A_2 H 0.151282 1.51722 0.825682 0.079 Uiso 1 1 calc R U . . .
H31B_2 H 0.063097 1.471247 0.824498 0.079 Uiso 1 1 calc R U . . .
H31C_2 H 0.12987 1.446977 0.784979 0.079 Uiso 1 1 calc R U . . .
C32_2 C -0.0510(2) 1.19384(19) 0.61354(17) 0.0529(11) Uani 1 1 d . . . . .
H32A_2 H -0.011604 1.236609 0.623382 0.063 Uiso 0.629(8) 1 calc R U P A 1
H32B_2 H -0.063628 1.187172 0.574499 0.063 Uiso 0.629(8) 1 calc R U P A 1
H32C_2 H -0.111262 1.180022 0.61448 0.063 Uiso 0.371(8) 1 calc R U P A 2
H32D_2 H -0.034327 1.232983 0.642528 0.063 Uiso 0.371(8) 1 calc R U P A 2
C33_2 C -0.1250(3) 1.2033(3) 0.6380(3) 0.0454(17) Uani 0.629(8) 1 d . . P A 1
H33A_2 H -0.113903 1.210146 0.676738 0.054 Uiso 0.629(8) 1 calc R U P A 1
H33B_2 H -0.166385 1.162816 0.62666 0.054 Uiso 0.629(8) 1 calc R U P A 1
H33C_2 H -0.14589 1.243665 0.627458 0.054 Uiso 0.629(8) 1 calc R U P A 1
C33B_2 C -0.0397(6) 1.2151(5) 0.5705(3) 0.038(3) Uani 0.371(8) 1 d . . P A 2
H33D_2 H 0.018685 1.233809 0.569988 0.046 Uiso 0.371(8) 1 calc R U P A 2
H33E_2 H -0.074181 1.251105 0.566701 0.046 Uiso 0.371(8) 1 calc R U P A 2
H33F_2 H -0.054836 1.177236 0.540941 0.046 Uiso 0.371(8) 1 calc R U P A 2
C34_2 C 0.14438(19) 1.08975(15) 0.73253(12) 0.0290(7) Uani 1 1 d . . . . .
H34A_2 H 0.157985 1.043434 0.73541 0.035 Uiso 1 1 calc R U . . .
H34B_2 H 0.117146 1.105761 0.764846 0.035 Uiso 1 1 calc R U . . .
C35_2 C 0.2253(2) 1.13802(17) 0.73131(13) 0.0354(7) Uani 1 1 d . . . . .
H35A_2 H 0.264801 1.132437 0.76021 0.053 Uiso 1 1 calc R U . . .
H35B_2 H 0.213945 1.185506 0.735852 0.053 Uiso 1 1 calc R U . . .
H35C_2 H 0.248709 1.126932 0.697076 0.053 Uiso 1 1 calc R U . . .
C36_2 C 0.2909(2) 0.94772(18) 0.52880(15) 0.0403(8) Uani 1 1 d . . . . .
H36A_2 H 0.302955 0.988749 0.556579 0.048 Uiso 1 1 calc R U . . .
H36B_2 H 0.335794 0.919499 0.532441 0.048 Uiso 1 1 calc R U . . .
C37_2 C 0.2914(3) 0.9700(3) 0.47567(17) 0.0631(12) Uani 1 1 d . . . . .
H37A_2 H 0.34522 0.996363 0.472291 0.095 Uiso 1 1 calc R U . . .
H37B_2 H 0.247687 0.998644 0.471854 0.095 Uiso 1 1 calc R U . . .
H37C_2 H 0.281482 0.929668 0.447826 0.095 Uiso 1 1 calc R U . . .
C38B_2 C 0.1162(8) 0.7269(6) 0.5496(5) 0.052(3) Uani 0.504(7) 1 d . . P B 2
H38C_2 H 0.170053 0.713594 0.560764 0.063 Uiso 0.504(7) 1 calc R U P B 2
H38D_2 H 0.077363 0.713853 0.575906 0.063 Uiso 0.504(7) 1 calc R U P B 2
C39B_2 C 0.0890(9) 0.6856(5) 0.5026(5) 0.087(3) Uani 0.504(7) 1 d . . P B 2
H39D_2 H 0.032393 0.692493 0.492196 0.104 Uiso 0.504(7) 1 calc R U P B 2
H39E_2 H 0.089542 0.637601 0.506962 0.104 Uiso 0.504(7) 1 calc R U P B 2
H39F_2 H 0.125316 0.696837 0.474988 0.104 Uiso 0.504(7) 1 calc R U P B 2
C38_2 C 0.1230(8) 0.7318(6) 0.5783(5) 0.052(3) Uani 0.496(7) 1 d . . P B 1
H38A_2 H 0.179311 0.719774 0.584266 0.063 Uiso 0.496(7) 1 calc R U P B 1
H38B_2 H 0.097244 0.735335 0.612629 0.063 Uiso 0.496(7) 1 calc R U P B 1
C39_2 C 0.0741(9) 0.6791(5) 0.5397(5) 0.087(3) Uani 0.496(7) 1 d . . P B 1
H39A_2 H 0.081476 0.633994 0.548551 0.13 Uiso 0.496(7) 1 calc R U P B 1
H39B_2 H 0.092066 0.682746 0.504131 0.13 Uiso 0.496(7) 1 calc R U P B 1
H39C_2 H 0.01552 0.684969 0.540456 0.13 Uiso 0.496(7) 1 calc R U P B 1
C40_2 C 0.53350(19) 0.65245(16) 0.48963(13) 0.0325(7) Uani 1 1 d . . . . .
C41_2 C 0.5851(2) 0.6131(2) 0.45023(15) 0.0486(9) Uani 1 1 d . . . . .
H41A_2 H 0.629537 0.596551 0.470024 0.073 Uiso 1 1 calc R U . . .
H41B_2 H 0.609097 0.643577 0.426614 0.073 Uiso 1 1 calc R U . . .
H41C_2 H 0.549365 0.573991 0.429001 0.073 Uiso 1 1 calc R U . . .
C42_2 C 0.4948(2) 0.60154(17) 0.52418(14) 0.0385(8) Uani 1 1 d . . . . .
H42A_2 H 0.538865 0.584159 0.543683 0.058 Uiso 1 1 calc R U . . .
H42B_2 H 0.460119 0.56327 0.501338 0.058 Uiso 1 1 calc R U . . .
H42C_2 H 0.460841 0.624774 0.549513 0.058 Uiso 1 1 calc R U . . .
C43_2 C 0.5932(2) 0.71042(18) 0.52419(15) 0.0431(9) Uani 1 1 d . . . . .
H43A_2 H 0.637645 0.69098 0.541542 0.065 Uiso 1 1 calc R U . . .
H43B_2 H 0.562932 0.734648 0.551331 0.065 Uiso 1 1 calc R U . . .
H43C_2 H 0.617083 0.742527 0.501686 0.065 Uiso 1 1 calc R U . . .
O1_3 O 0.71444(13) 0.20853(10) 0.91195(8) 0.0301(5) Uani 1 1 d . . . . .
Zn1_3 Zn 0.63686(2) 0.27258(2) 0.91641(2) 0.02798(8) Uani 1 1 d . . . . .
C1_3 C 0.77387(19) 0.20672(14) 0.94758(11) 0.0269(6) Uani 1 1 d . . . . .
C2_3 C 0.8095(2) 0.14439(15) 0.94782(12) 0.0299(7) Uani 1 1 d . . . . .
C3_3 C 0.8727(2) 0.14455(17) 0.98584(13) 0.0379(8) Uani 1 1 d . . . . .
H3_3 H 0.896821 0.103736 0.98606 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.9037(2) 0.20112(19) 1.02416(15) 0.0461(9) Uani 1 1 d . . . . .
H4_3 H 0.946732 0.198168 1.050049 0.055 Uiso 1 1 calc R U . . .
C5_3 C 0.8711(2) 0.26081(17) 1.02385(14) 0.0401(8) Uani 1 1 d . . . . .
H5_3 H 0.892797 0.299975 1.049101 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.8056(2) 0.26483(15) 0.98644(12) 0.0300(7) Uani 1 1 d . . . . .
C7_3 C 0.7774(2) 0.33037(15) 0.98920(12) 0.0300(7) Uani 1 1 d . . . . .
H7_3 H 0.809885 0.366932 1.012562 0.036 Uiso 1 1 calc R U . . .
N1_3 N 0.71322(16) 0.34608(12) 0.96392(10) 0.0272(5) Uani 1 1 d . . . . .
C8_3 C 0.7036(2) 0.41766(14) 0.97086(11) 0.0271(6) Uani 1 1 d . . . . .
C9_3 C 0.7529(2) 0.46172(16) 0.94429(12) 0.0346(7) Uani 1 1 d . . . . .
C10_3 C 0.7449(2) 0.53119(16) 0.95328(13) 0.0393(8) Uani 1 1 d . . . . .
H10_3 H 0.778908 0.561895 0.935812 0.047 Uiso 1 1 calc R U . . .
C11_3 C 0.6887(2) 0.55674(15) 0.98703(12) 0.0356(8) Uani 1 1 d . . . . .
C12_3 C 0.6365(2) 0.51042(15) 1.00956(12) 0.0334(7) Uani 1 1 d . . . . .
H12_3 H 0.595337 0.526892 1.030897 0.04 Uiso 1 1 calc R U . . .
C13_3 C 0.6420(2) 0.44079(15) 1.00211(12) 0.0298(7) Uani 1 1 d . . . . .
C14_3 C 0.6870(3) 0.63347(16) 1.00086(14) 0.0460(10) Uani 1 1 d . . . . .
H14A_3 H 0.63069 0.640982 1.010496 0.055 Uiso 1 1 calc R U . . .
H14B_3 H 0.72574 0.651634 1.032564 0.055 Uiso 1 1 calc R U . . .
C15_3 C 0.7098(2) 0.67388(15) 0.95648(13) 0.0389(8) Uani 1 1 d . . . . .
C16_3 C 0.7717(2) 0.72979(15) 0.96567(13) 0.0332(7) Uani 1 1 d . . . . .
H16_3 H 0.803354 0.739886 0.999044 0.04 Uiso 1 1 calc R U . . .
C17_3 C 0.7888(2) 0.77155(14) 0.92727(12) 0.0287(7) Uani 1 1 d . . . . .
C18_3 C 0.7406(2) 0.75567(15) 0.87889(12) 0.0314(7) Uani 1 1 d . . . . .
C19_3 C 0.6824(2) 0.69680(16) 0.86693(13) 0.0399(8) Uani 1 1 d . . . . .
N2_3 N 0.75110(16) 0.80221(12) 0.84026(10) 0.0276(5) Uani 1 1 d . . . . .
C20_3 C 0.6678(3) 0.65733(16) 0.90728(14) 0.0477(10) Uani 1 1 d . . . . .
H20_3 H 0.627348 0.617684 0.900306 0.057 Uiso 1 1 calc R U . . .
C21_3 C 0.68824(19) 0.83402(15) 0.83258(12) 0.0293(7) Uani 1 1 d . . . . .
H21_3 H 0.64379 0.824848 0.854077 0.035 Uiso 1 1 calc R U . . .
C22_3 C 0.67614(18) 0.88095(15) 0.79640(12) 0.0272(6) Uani 1 1 d . . . . .
C23_3 C 0.73275(18) 0.89863(15) 0.75797(11) 0.0259(6) Uani 1 1 d . . . . .
O2_3 O 0.79959(13) 0.87028(11) 0.75150(8) 0.0325(5) Uani 1 1 d . . . . .
C24_3 C 0.71479(18) 0.94922(15) 0.72596(11) 0.0268(6) Uani 1 1 d . . . . .
C25_3 C 0.64141(19) 0.97548(16) 0.73150(12) 0.0313(7) Uani 1 1 d . . . . .
H25_3 H 0.628529 1.007974 0.709664 0.038 Uiso 1 1 calc R U . . .
C26_3 C 0.5845(2) 0.95653(17) 0.76794(13) 0.0356(7) Uani 1 1 d . . . . .
H26_3 H 0.534317 0.975636 0.770314 0.043 Uiso 1 1 calc R U . . .
C27_3 C 0.60256(19) 0.91040(17) 0.79972(13) 0.0334(7) Uani 1 1 d . . . . .
H27_3 H 0.564688 0.89783 0.824667 0.04 Uiso 1 1 calc R U . . .
C28_3 C 0.7752(2) 0.08025(15) 0.90787(13) 0.0322(7) Uani 1 1 d . . . . .
C29_3 C 0.7869(2) 0.09317(17) 0.85076(13) 0.0400(8) Uani 1 1 d . . . . .
H29A_3 H 0.763657 0.052018 0.825722 0.06 Uiso 1 1 calc R U . . .
H29B_3 H 0.846031 0.104145 0.846354 0.06 Uiso 1 1 calc R U . . .
H29C_3 H 0.758389 0.131588 0.843712 0.06 Uiso 1 1 calc R U . . .
C30_3 C 0.6827(2) 0.05995(16) 0.91410(14) 0.0384(8) Uani 1 1 d . . . . .
H30A_3 H 0.661787 0.018057 0.889239 0.058 Uiso 1 1 calc R U . . .
H30B_3 H 0.652205 0.096964 0.906393 0.058 Uiso 1 1 calc R U . . .
H30C_3 H 0.675256 0.051881 0.95064 0.058 Uiso 1 1 calc R U . . .
C31_3 C 0.8187(2) 0.01847(17) 0.91588(15) 0.0460(9) Uani 1 1 d . . . . .
H31A_3 H 0.794562 -0.021162 0.889588 0.069 Uiso 1 1 calc R U . . .
H31B_3 H 0.811398 0.007846 0.951806 0.069 Uiso 1 1 calc R U . . .
H31C_3 H 0.877824 0.029233 0.911378 0.069 Uiso 1 1 calc R U . . .
C32_3 C 0.8148(2) 0.43745(17) 0.90595(14) 0.0435(9) Uani 1 1 d . . . . .
H32A_3 H 0.800561 0.387456 0.894323 0.052 Uiso 1 1 calc R U . . .
H32B_3 H 0.810517 0.460053 0.874022 0.052 Uiso 1 1 calc R U . . .
C33_3 C 0.9020(3) 0.4526(2) 0.93023(17) 0.0581(11) Uani 1 1 d . . . . .
H33A_3 H 0.939772 0.439608 0.903194 0.087 Uiso 1 1 calc R U . . .
H33B_3 H 0.90809 0.426387 0.959527 0.087 Uiso 1 1 calc R U . . .
H33C_3 H 0.915355 0.501624 0.943865 0.087 Uiso 1 1 calc R U . . .
C34_3 C 0.5840(2) 0.39221(16) 1.02842(14) 0.0391(8) Uani 1 1 d . . . . .
H34A_3 H 0.534198 0.413832 1.037033 0.047 Uiso 1 1 calc R U . . .
H34B_3 H 0.565748 0.34986 1.002672 0.047 Uiso 1 1 calc R U . . .
C35_3 C 0.6217(2) 0.37320(19) 1.07839(15) 0.0477(9) Uani 1 1 d . . . . .
H35A_3 H 0.579721 0.344899 1.094556 0.072 Uiso 1 1 calc R U . . .
H35B_3 H 0.642595 0.414895 1.103498 0.072 Uiso 1 1 calc R U . . .
H35C_3 H 0.667552 0.347409 1.069699 0.072 Uiso 1 1 calc R U . . .
C36_3 C 0.8549(2) 0.83319(16) 0.93690(13) 0.0342(7) Uani 1 1 d . . . . .
H36A_3 H 0.83036 0.872901 0.927152 0.041 Uiso 1 1 calc R U . . .
H36B_3 H 0.898836 0.82451 0.912608 0.041 Uiso 1 1 calc R U . . .
C37_3 C 0.8949(2) 0.8526(2) 0.99308(14) 0.0487(9) Uani 1 1 d . . . . .
H37A_3 H 0.938135 0.891999 0.994725 0.073 Uiso 1 1 calc R U . . .
H37B_3 H 0.919552 0.813804 1.003474 0.073 Uiso 1 1 calc R U . . .
H37C_3 H 0.85296 0.864534 1.017425 0.073 Uiso 1 1 calc R U . . .
C38_3 C 0.6352(3) 0.6745(2) 0.81310(15) 0.0575(12) Uani 1 1 d . . . . .
H38A_3 H 0.655159 0.70667 0.78899 0.069 Uiso 0.665(11) 1 calc R U P C 1
H38B_3 H 0.647833 0.628645 0.798158 0.069 Uiso 0.665(11) 1 calc R U P C 1
H38C_3 H 0.67532 0.660476 0.787418 0.069 Uiso 0.335(11) 1 calc R U P C 2
H38D_3 H 0.614495 0.715302 0.802265 0.069 Uiso 0.335(11) 1 calc R U P C 2
C39_3 C 0.5506(4) 0.6717(4) 0.8138(2) 0.051(2) Uani 0.665(11) 1 d . . P C 1
H39A_3 H 0.531081 0.645288 0.841281 0.061 Uiso 0.665(11) 1 calc R U P C 1
H39B_3 H 0.524016 0.649613 0.779009 0.061 Uiso 0.665(11) 1 calc R U P C 1
H39C_3 H 0.536603 0.718268 0.821709 0.061 Uiso 0.665(11) 1 calc R U P C 1
C39B_3 C 0.5609(7) 0.6160(7) 0.8064(5) 0.051(4) Uani 0.335(11) 1 d . . P C 2
H39D_3 H 0.529884 0.614156 0.77196 0.076 Uiso 0.335(11) 1 calc R U P C 2
H39E_3 H 0.524428 0.624796 0.835081 0.076 Uiso 0.335(11) 1 calc R U P C 2
H39F_3 H 0.581347 0.572252 0.807806 0.076 Uiso 0.335(11) 1 calc R U P C 2
C40_3 C 0.7766(2) 0.97334(16) 0.68740(12) 0.0309(7) Uani 1 1 d . . . . .
C41_3 C 0.7481(2) 1.03100(18) 0.66039(14) 0.0413(8) Uani 1 1 d . . . . .
H41A_3 H 0.788596 1.044715 0.635699 0.062 Uiso 1 1 calc R U . . .
H41B_3 H 0.743385 1.070355 0.687479 0.062 Uiso 1 1 calc R U . . .
H41C_3 H 0.694147 1.01479 0.640723 0.062 Uiso 1 1 calc R U . . .
C42_3 C 0.7860(2) 0.91367(18) 0.64343(13) 0.0386(8) Uani 1 1 d . . . . .
H42A_3 H 0.822377 0.930423 0.617516 0.058 Uiso 1 1 calc R U . . .
H42B_3 H 0.731503 0.894507 0.625486 0.058 Uiso 1 1 calc R U . . .
H42C_3 H 0.810019 0.878083 0.65927 0.058 Uiso 1 1 calc R U . . .
C43_3 C 0.8615(2) 1.00181(18) 0.71707(13) 0.0372(8) Uani 1 1 d . . . . .
H43A_3 H 0.899832 1.017667 0.691867 0.056 Uiso 1 1 calc R U . . .
H43B_3 H 0.88326 0.965716 0.733553 0.056 Uiso 1 1 calc R U . . .
H43C_3 H 0.855459 1.04021 0.744711 0.056 Uiso 1 1 calc R U . . .
Zn1_4 Zn 0.84864(2) 0.81639(2) 0.79778(2) 0.02927(9) Uani 1 1 d . . . . .
O1_4 O 0.54265(13) 0.22943(10) 0.94658(8) 0.0316(5) Uani 1 1 d . . . . .
C1_4 C 0.46506(19) 0.22110(14) 0.92785(12) 0.0275(6) Uani 1 1 d . . . . .
C2_4 C 0.4032(2) 0.18121(15) 0.95287(13) 0.0304(7) Uani 1 1 d . . . . .
C3_4 C 0.3222(2) 0.17501(16) 0.93276(13) 0.0342(7) Uani 1 1 d . . . . .
H3_4 H 0.281176 0.149171 0.949401 0.041 Uiso 1 1 calc R U . . .
C4_4 C 0.2967(2) 0.20457(19) 0.88919(14) 0.0418(8) Uani 1 1 d . . . . .
H4_4 H 0.239892 0.199517 0.877043 0.05 Uiso 1 1 calc R U . . .
C5_4 C 0.3557(2) 0.24099(18) 0.86445(15) 0.0417(8) Uani 1 1 d . . . . .
H5_4 H 0.339414 0.260843 0.834534 0.05 Uiso 1 1 calc R U . . .
C6_4 C 0.4401(2) 0.24956(16) 0.88253(13) 0.0330(7) Uani 1 1 d . . . . .
C7_4 C 0.4948(2) 0.28737(17) 0.85196(14) 0.0371(8) Uani 1 1 d . . . . .
H7_4 H 0.468575 0.302566 0.822539 0.045 Uiso 1 1 calc R U . . .
N1_4 N 0.57465(17) 0.30413(12) 0.85814(10) 0.0310(6) Uani 1 1 d . . . . .
C8_4 C 0.6097(2) 0.34779(16) 0.82244(14) 0.0369(8) Uani 1 1 d . . . . .
C9_4 C 0.66933(19) 0.32642(15) 0.78905(12) 0.0289(7) Uani 1 1 d . . . . .
C10_4 C 0.69713(19) 0.36816(16) 0.75255(12) 0.0312(7) Uani 1 1 d . . . . .
H10_4 H 0.738008 0.354122 0.729951 0.037 Uiso 1 1 calc R U . . .
C11_4 C 0.6681(2) 0.42845(17) 0.74790(15) 0.0444(9) Uani 1 1 d . . . . .
C12_4 C 0.6214(3) 0.4539(2) 0.7893(2) 0.0288(12) Uani 0.744(9) 1 d . . P D 1
H12_4 H 0.609307 0.499438 0.791386 0.035 Uiso 0.744(9) 1 calc R U P D 1
C13_4 C 0.5923(3) 0.4152(2) 0.8273(2) 0.0264(11) Uani 0.744(9) 1 d . . P D 1
C12B_4 C 0.5852(8) 0.4371(6) 0.7634(5) 0.021(3) Uani 0.256(9) 1 d . . P D 2
H12B_4 H 0.553014 0.466569 0.748022 0.025 Uiso 0.256(9) 1 calc R U P D 2
C13B_4 C 0.5559(8) 0.3992(6) 0.8023(6) 0.018(3) Uani 0.256(9) 1 d . . P D 2
C14_4 C 0.6924(2) 0.46995(17) 0.70481(15) 0.0452(9) Uani 1 1 d . . . . .
H14A_4 H 0.64129 0.476864 0.684703 0.054 Uiso 1 1 calc R U . . .
H14B_4 H 0.72428 0.442939 0.679761 0.054 Uiso 1 1 calc R U . . .
C15_4 C 0.7435(2) 0.53979(16) 0.72405(15) 0.0415(9) Uani 1 1 d . . . . .
C16_4 C 0.7894(2) 0.55525(17) 0.77260(14) 0.0438(9) Uani 1 1 d . . . . .
H16_4 H 0.787007 0.521946 0.795747 0.053 Uiso 1 1 calc R U . . .
C17_4 C 0.8392(2) 0.61804(16) 0.78879(13) 0.0411(9) Uani 1 1 d . . . . .
C18_4 C 0.8424(2) 0.66626(16) 0.75351(14) 0.0398(8) Uani 1 1 d . . . . .
C19_4 C 0.7949(2) 0.65320(16) 0.70491(13) 0.0387(8) Uani 1 1 d . . . . .
N2_4 N 0.89432(19) 0.73111(13) 0.76920(11) 0.0364(6) Uani 1 1 d . . . . .
C20_4 C 0.7461(2) 0.58981(16) 0.69093(14) 0.0406(8) Uani 1 1 d . . . . .
H20_4 H 0.713513 0.580216 0.657895 0.049 Uiso 1 1 calc R U . . .
C21_4 C 0.9734(2) 0.73196(18) 0.76874(14) 0.0435(9) Uani 1 1 d . . . . .
H21_4 H 0.99062 0.689758 0.754475 0.052 Uiso 1 1 calc R U . . .
C22_4 C 1.0385(2) 0.78646(18) 0.78636(14) 0.0412(8) Uani 1 1 d . . . . .
C23_4 C 1.0267(2) 0.85159(17) 0.81478(13) 0.0359(8) Uani 1 1 d . . . . .
O2_4 O 0.95340(13) 0.86482(11) 0.82790(9) 0.0336(5) Uani 1 1 d . . . . .
C24_4 C 1.0971(2) 0.90262(19) 0.82986(13) 0.0390(8) Uani 1 1 d . . . . .
C25_4 C 1.1741(2) 0.8863(2) 0.81732(16) 0.0525(10) Uani 1 1 d . . . . .
H25_4 H 1.220948 0.920381 0.8273 0.063 Uiso 1 1 calc R U . . .
C26_4 C 1.1865(3) 0.8227(3) 0.79087(18) 0.0632(12) Uani 1 1 d . . . . .
H26_4 H 1.240618 0.813601 0.783583 0.076 Uiso 1 1 calc R U . . .
C27_4 C 1.1199(3) 0.7738(2) 0.77559(18) 0.0616(12) Uani 1 1 d . . . . .
H27_4 H 1.128006 0.730368 0.757361 0.074 Uiso 1 1 calc R U . . .
C28_4 C 0.4286(2) 0.14669(15) 1.00017(13) 0.0313(7) Uani 1 1 d . . . . .
C29_4 C 0.3536(2) 0.10548(17) 1.02005(14) 0.0407(8) Uani 1 1 d . . . . .
H29A_4 H 0.37195 0.084377 1.050212 0.061 Uiso 1 1 calc R U . . .
H29B_4 H 0.327478 0.069662 0.991232 0.061 Uiso 1 1 calc R U . . .
H29C_4 H 0.31351 0.136152 1.031353 0.061 Uiso 1 1 calc R U . . .
C30_4 C 0.4894(2) 0.09625(17) 0.98336(14) 0.0388(8) Uani 1 1 d . . . . .
H30A_4 H 0.506173 0.075182 1.013928 0.058 Uiso 1 1 calc R U . . .
H30B_4 H 0.538409 0.120895 0.970704 0.058 Uiso 1 1 calc R U . . .
H30C_4 H 0.462491 0.060539 0.954736 0.058 Uiso 1 1 calc R U . . .
C31_4 C 0.4678(2) 0.20100(17) 1.04678(13) 0.0386(8) Uani 1 1 d . . . . .
H31A_4 H 0.482967 0.178598 1.076954 0.058 Uiso 1 1 calc R U . . .
H31B_4 H 0.42814 0.232349 1.057299 0.058 Uiso 1 1 calc R U . . .
H31C_4 H 0.517539 0.22681 1.035925 0.058 Uiso 1 1 calc R U . . .
C32_4 C 0.7017(2) 0.25988(19) 0.79268(15) 0.0456(9) Uani 1 1 d . U . . .
H32A_4 H 0.726925 0.262094 0.829275 0.055 Uiso 0.870(7) 1 calc R U P E 1
H32B_4 H 0.654141 0.222719 0.787111 0.055 Uiso 0.870(7) 1 calc R U P E 1
H32C_4 H 0.6867 0.244008 0.826321 0.055 Uiso 0.130(7) 1 calc R U P E 2
H32D_4 H 0.762856 0.267118 0.793082 0.055 Uiso 0.130(7) 1 calc R U P E 2
C33_4 C 0.7638(4) 0.2409(3) 0.7546(2) 0.092(2) Uani 0.870(7) 1 d . U P E 1
H33A_4 H 0.779515 0.19638 0.759774 0.137 Uiso 0.870(7) 1 calc R U P E 1
H33B_4 H 0.812998 0.275716 0.761025 0.137 Uiso 0.870(7) 1 calc R U P E 1
H33C_4 H 0.739867 0.238054 0.718096 0.137 Uiso 0.870(7) 1 calc R U P E 1
C33B_4 C 0.663(3) 0.201(2) 0.7417(16) 0.092(2) Uani 0.130(7) 1 d . . P E 2
H33D_4 H 0.684874 0.15783 0.744901 0.137 Uiso 0.130(7) 1 calc R U P E 2
H33E_4 H 0.602498 0.19294 0.74162 0.137 Uiso 0.130(7) 1 calc R U P E 2
H33F_4 H 0.678559 0.216022 0.708423 0.137 Uiso 0.130(7) 1 calc R U P E 2
C34_4 C 0.5415(4) 0.4482(3) 0.8697(2) 0.0307(14) Uani 0.744(9) 1 d . . P D 1
H34A_4 H 0.52861 0.416139 0.89524 0.037 Uiso 0.744(9) 1 calc R U P D 1
H34B_4 H 0.575193 0.490061 0.889573 0.037 Uiso 0.744(9) 1 calc R U P D 1
C35_4 C 0.4614(3) 0.4669(3) 0.84719(19) 0.0399(14) Uani 0.744(9) 1 d . . P D 1
H35A_4 H 0.43431 0.491676 0.875822 0.06 Uiso 0.744(9) 1 calc R U P D 1
H35B_4 H 0.424838 0.425156 0.831112 0.06 Uiso 0.744(9) 1 calc R U P D 1
H35C_4 H 0.473236 0.496137 0.820039 0.06 Uiso 0.744(9) 1 calc R U P D 1
C34B_4 C 0.4889(7) 0.4262(6) 0.8354(5) 0.026(3) Uani 0.256(9) 1 d . . P D 2
H34C_4 H 0.461938 0.458186 0.816237 0.031 Uiso 0.256(9) 1 calc R U P D 2
H34D_4 H 0.446193 0.387315 0.838782 0.031 Uiso 0.256(9) 1 calc R U P D 2
C35B_4 C 0.5191(14) 0.4602(12) 0.8869(9) 0.051(6) Uani 0.256(9) 1 d . . P D 2
H35D_4 H 0.474882 0.481501 0.904194 0.076 Uiso 0.256(9) 1 calc R U P D 2
H35E_4 H 0.56553 0.495644 0.884034 0.076 Uiso 0.256(9) 1 calc R U P D 2
H35F_4 H 0.538001 0.427146 0.908028 0.076 Uiso 0.256(9) 1 calc R U P D 2
C36_4 C 0.8850(3) 0.63209(18) 0.84324(14) 0.0499(10) Uani 1 1 d . . . . .
H36A_4 H 0.846736 0.617686 0.869511 0.06 Uiso 1 1 calc R U . . .
H36B_4 H 0.902701 0.682008 0.852996 0.06 Uiso 1 1 calc R U . . .
C37_4 C 0.9606(3) 0.5953(2) 0.84653(17) 0.0625(12) Uani 1 1 d . . . . .
H37A_4 H 0.98679 0.605462 0.882923 0.094 Uiso 1 1 calc R U . . .
H37B_4 H 1.000085 0.611039 0.821911 0.094 Uiso 1 1 calc R U . . .
H37C_4 H 0.943623 0.545855 0.836866 0.094 Uiso 1 1 calc R U . . .
C38_4 C 0.7974(3) 0.70520(17) 0.66717(14) 0.0444(9) Uani 1 1 d . . . . .
H38A_4 H 0.802584 0.751659 0.688191 0.053 Uiso 1 1 calc R U . . .
H38B_4 H 0.744466 0.697286 0.644764 0.053 Uiso 1 1 calc R U . . .
C39_4 C 0.8685(3) 0.7022(2) 0.63117(16) 0.0614(12) Uani 1 1 d . . . . .
H39A_4 H 0.867105 0.737147 0.607947 0.092 Uiso 1 1 calc R U . . .
H39B_4 H 0.862855 0.656824 0.609385 0.092 Uiso 1 1 calc R U . . .
H39C_4 H 0.921219 0.710801 0.653035 0.092 Uiso 1 1 calc R U . . .
C40_4 C 1.0863(2) 0.97365(18) 0.85953(13) 0.0395(8) Uani 1 1 d . . . . .
C41_4 C 1.0560(3) 0.9656(2) 0.91466(14) 0.0522(10) Uani 1 1 d . . . . .
H41A_4 H 1.046269 1.010227 0.933098 0.078 Uiso 1 1 calc R U . . .
H41B_4 H 1.098159 0.947907 0.935616 0.078 Uiso 1 1 calc R U . . .
H41C_4 H 1.004411 0.933551 0.910367 0.078 Uiso 1 1 calc R U . . .
C42_4 C 1.0236(2) 1.00667(17) 0.82853(14) 0.0382(8) Uani 1 1 d . . . . .
H42A_4 H 1.023013 1.053834 0.84588 0.057 Uiso 1 1 calc R U . . .
H42B_4 H 0.96843 0.980465 0.827844 0.057 Uiso 1 1 calc R U . . .
H42C_4 H 1.039379 1.006859 0.792018 0.057 Uiso 1 1 calc R U . . .
C43_4 C 1.1681(2) 1.0229(2) 0.86829(16) 0.0555(11) Uani 1 1 d . . . . .
H43A_4 H 1.158341 1.067787 0.886291 0.083 Uiso 1 1 calc R U . . .
H43B_4 H 1.189953 1.027855 0.833833 0.083 Uiso 1 1 calc R U . . .
H43C_4 H 1.208288 1.00463 0.890332 0.083 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 C44 C45 177.0(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 179.9(6) . . ?
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 . . ?
N5 C48 C49 179.7(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C50 C51 177.8(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1_2 Zn1_1 O1_1 105.84(9) . . ?
O1_2 Zn1_1 N1_1 124.79(10) . . ?
O1_1 Zn1_1 N1_1 95.57(9) . . ?
O1_2 Zn1_1 N1_2 94.25(9) . . ?
O1_1 Zn1_1 N1_2 118.01(10) . . ?
N1_1 Zn1_1 N1_2 119.40(10) . . ?
C1_1 O1_1 Zn1_1 128.6(2) . . ?
O1_1 C1_1 C2_1 120.0(3) . . ?
O1_1 C1_1 C6_1 121.4(3) . . ?
C2_1 C1_1 C6_1 118.7(3) . . ?
C3_1 C2_1 C1_1 118.0(3) . . ?
C3_1 C2_1 C28_1 121.5(3) . . ?
C1_1 C2_1 C28_1 120.5(3) . . ?
C2_1 C3_1 C4_1 123.4(3) . . ?
C2_1 C3_1 H3_1 118.3 . . ?
C4_1 C3_1 H3_1 118.3 . . ?
C5_1 C4_1 C3_1 119.1(3) . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C6_1 120.9(3) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C5_1 C6_1 C7_1 115.2(3) . . ?
C5_1 C6_1 C1_1 119.9(3) . . ?
C7_1 C6_1 C1_1 124.9(3) . . ?
N1_1 C7_1 C6_1 130.0(3) . . ?
N1_1 C7_1 H7_1 115 . . ?
C6_1 C7_1 H7_1 115 . . ?
C7_1 N1_1 C8_1 114.7(2) . . ?
C7_1 N1_1 Zn1_1 119.4(2) . . ?
C8_1 N1_1 Zn1_1 125.85(18) . . ?
C13_1 C8_1 C9_1 120.7(3) . . ?
C13_1 C8_1 N1_1 119.4(3) . . ?
C9_1 C8_1 N1_1 119.9(3) . . ?
C10_1 C9_1 C8_1 118.0(3) . . ?
C10_1 C9_1 C32_1 119.4(3) . . ?
C8_1 C9_1 C32_1 122.6(3) . . ?
C11_1 C10_1 C9_1 122.8(3) . . ?
C11_1 C10_1 H10_1 118.6 . . ?
C9_1 C10_1 H10_1 118.6 . . ?
C10_1 C11_1 C12_1 117.6(3) . . ?
C10_1 C11_1 C14_1 121.2(3) . . ?
C12_1 C11_1 C14_1 121.1(3) . . ?
C11_1 C12_1 C13_1 122.4(3) . . ?
C11_1 C12_1 H12_1 118.8 . . ?
C13_1 C12_1 H12_1 118.8 . . ?
C8_1 C13_1 C12_1 118.4(3) . . ?
C8_1 C13_1 C34_1 121.5(3) . . ?
C12_1 C13_1 C34_1 120.1(3) . . ?
C11_1 C14_1 C15_1 114.4(3) . . ?
C11_1 C14_1 H14A_1 108.7 . . ?
C15_1 C14_1 H14A_1 108.7 . . ?
C11_1 C14_1 H14B_1 108.7 . . ?
C15_1 C14_1 H14B_1 108.7 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C16_1 C15_1 C20_1 117.7(3) . . ?
C16_1 C15_1 C14_1 121.0(3) . . ?
C20_1 C15_1 C14_1 121.2(3) . . ?
C15_1 C16_1 C17_1 122.4(3) . . ?
C15_1 C16_1 H16_1 118.8 . . ?
C17_1 C16_1 H16_1 118.8 . . ?
C18_1 C17_1 C16_1 118.1(3) . . ?
C18_1 C17_1 C36_1 123.3(3) . . ?
C16_1 C17_1 C36_1 118.6(3) . . ?
C17_1 C18_1 C19_1 121.3(3) . . ?
C17_1 C18_1 N2_1 119.9(3) . . ?
C19_1 C18_1 N2_1 118.7(3) . . ?
C20_1 C19_1 C18_1 117.8(3) . . ?
C20_1 C19_1 C38_1 118.4(3) . . ?
C18_1 C19_1 C38_1 123.8(3) . . ?
C21_1 N2_1 C18_1 115.5(3) . . ?
C21_1 N2_1 Zn1_2 119.0(2) . . ?
C18_1 N2_1 Zn1_2 125.20(19) . . ?
C19_1 C20_1 C15_1 122.8(3) . . ?
C19_1 C20_1 H20_1 118.6 . . ?
C15_1 C20_1 H20_1 118.6 . . ?
N2_1 C21_1 C22_1 129.1(3) . . ?
N2_1 C21_1 H21_1 115.5 . . ?
C22_1 C21_1 H21_1 115.5 . . ?
C27_1 C22_1 C23_1 120.4(3) . . ?
C27_1 C22_1 C21_1 114.5(3) . . ?
C23_1 C22_1 C21_1 124.9(3) . . ?
O2_1 C23_1 C22_1 122.0(3) . . ?
O2_1 C23_1 C24_1 119.6(3) . . ?
C22_1 C23_1 C24_1 118.4(3) . . ?
C23_1 O2_1 Zn1_2 127.9(2) . . ?
C25_1 C24_1 C23_1 118.1(3) . . ?
C25_1 C24_1 C40_1 121.6(3) . . ?
C23_1 C24_1 C40_1 120.4(3) . . ?
C24_1 C25_1 C26_1 123.4(3) . . ?
C24_1 C25_1 H25_1 118.3 . . ?
C26_1 C25_1 H25_1 118.3 . . ?
C27_1 C26_1 C25_1 119.3(4) . . ?
C27_1 C26_1 H26_1 120.3 . . ?
C25_1 C26_1 H26_1 120.3 . . ?
C26_1 C27_1 C22_1 120.4(4) . . ?
C26_1 C27_1 H27_1 119.8 . . ?
C22_1 C27_1 H27_1 119.8 . . ?
C30_1 C28_1 C29_1 107.4(3) . . ?
C30_1 C28_1 C2_1 111.8(3) . . ?
C29_1 C28_1 C2_1 110.7(3) . . ?
C30_1 C28_1 C31_1 108.0(3) . . ?
C29_1 C28_1 C31_1 109.8(3) . . ?
C2_1 C28_1 C31_1 109.0(3) . . ?
C28_1 C29_1 H29A_1 109.5 . . ?
C28_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
C28_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
C28_1 C30_1 H30A_1 109.5 . . ?
C28_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
C28_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
C28_1 C31_1 H31A_1 109.5 . . ?
C28_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
C28_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
C9_1 C32_1 C33_1 113.9(3) . . ?
C9_1 C32_1 H32A_1 108.8 . . ?
C33_1 C32_1 H32A_1 108.8 . . ?
C9_1 C32_1 H32B_1 108.8 . . ?
C33_1 C32_1 H32B_1 108.8 . . ?
H32A_1 C32_1 H32B_1 107.7 . . ?
C32_1 C33_1 H33A_1 109.5 . . ?
C32_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C32_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C13_1 C34_1 C35_1 112.9(3) . . ?
C13_1 C34_1 H34A_1 109 . . ?
C35_1 C34_1 H34A_1 109 . . ?
C13_1 C34_1 H34B_1 109 . . ?
C35_1 C34_1 H34B_1 109 . . ?
H34A_1 C34_1 H34B_1 107.8 . . ?
C34_1 C35_1 H35A_1 109.5 . . ?
C34_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C34_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C17_1 C36_1 C37_1 113.2(3) . . ?
C17_1 C36_1 H36A_1 108.9 . . ?
C37_1 C36_1 H36A_1 108.9 . . ?
C17_1 C36_1 H36B_1 108.9 . . ?
C37_1 C36_1 H36B_1 108.9 . . ?
H36A_1 C36_1 H36B_1 107.7 . . ?
C36_1 C37_1 H37A_1 109.5 . . ?
C36_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C36_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C39_1 C38_1 C19_1 113.7(3) . . ?
C39_1 C38_1 H38A_1 108.8 . . ?
C19_1 C38_1 H38A_1 108.8 . . ?
C39_1 C38_1 H38B_1 108.8 . . ?
C19_1 C38_1 H38B_1 108.8 . . ?
H38A_1 C38_1 H38B_1 107.7 . . ?
C38_1 C39_1 H39A_1 109.5 . . ?
C38_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
C38_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C41_1 C40_1 C24_1 110.9(3) . . ?
C41_1 C40_1 C43_1 106.7(3) . . ?
C24_1 C40_1 C43_1 111.8(3) . . ?
C41_1 C40_1 C42_1 111.3(4) . . ?
C24_1 C40_1 C42_1 109.3(3) . . ?
C43_1 C40_1 C42_1 106.7(3) . . ?
C40_1 C41_1 H41A_1 109.5 . . ?
C40_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C40_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C40_1 C42_1 H42A_1 109.5 . . ?
C40_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C40_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C40_1 C43_1 H43A_1 109.5 . . ?
C40_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C40_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
O2_1 Zn1_2 O2_2 104.84(10) . . ?
O2_1 Zn1_2 N2_2 121.22(11) . . ?
O2_2 Zn1_2 N2_2 95.89(9) . . ?
O2_1 Zn1_2 N2_1 95.75(10) . . ?
O2_2 Zn1_2 N2_1 119.43(10) . . ?
N2_2 Zn1_2 N2_1 120.38(10) . . ?
C1_2 O1_2 Zn1_1 126.27(19) . . ?
O1_2 C1_2 C6_2 121.9(3) . . ?
O1_2 C1_2 C2_2 119.8(3) . . ?
C6_2 C1_2 C2_2 118.2(3) . . ?
C3_2 C2_2 C1_2 118.4(3) . . ?
C3_2 C2_2 C28_2 121.9(3) . . ?
C1_2 C2_2 C28_2 119.7(3) . . ?
C2_2 C3_2 C4_2 123.3(3) . . ?
C2_2 C3_2 H3_2 118.4 . . ?
C4_2 C3_2 H3_2 118.4 . . ?
C5_2 C4_2 C3_2 118.8(3) . . ?
C5_2 C4_2 H4_2 120.6 . . ?
C3_2 C4_2 H4_2 120.6 . . ?
C4_2 C5_2 C6_2 121.8(4) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C1_2 119.5(3) . . ?
C5_2 C6_2 C7_2 116.1(3) . . ?
C1_2 C6_2 C7_2 124.3(3) . . ?
N1_2 C7_2 C6_2 129.0(3) . . ?
N1_2 C7_2 H7_2 115.5 . . ?
C6_2 C7_2 H7_2 115.5 . . ?
C7_2 N1_2 C8_2 115.3(3) . . ?
C7_2 N1_2 Zn1_1 119.3(2) . . ?
C8_2 N1_2 Zn1_1 125.30(19) . . ?
C9_2 C8_2 C13_2 121.3(3) . . ?
C9_2 C8_2 N1_2 120.2(3) . . ?
C13_2 C8_2 N1_2 118.5(3) . . ?
C8_2 C9_2 C10_2 118.2(3) . . ?
C8_2 C9_2 C32_2 122.1(3) . . ?
C10_2 C9_2 C32_2 119.6(3) . . ?
C11_2 C10_2 C9_2 122.0(3) . . ?
C11_2 C10_2 H10_2 119 . . ?
C9_2 C10_2 H10_2 119 . . ?
C10_2 C11_2 C12_2 118.2(3) . . ?
C10_2 C11_2 C14_2 121.0(3) . . ?
C12_2 C11_2 C14_2 120.7(3) . . ?
C11_2 C12_2 C13_2 122.8(3) . . ?
C11_2 C12_2 H12_2 118.6 . . ?
C13_2 C12_2 H12_2 118.6 . . ?
C12_2 C13_2 C8_2 117.4(3) . . ?
C12_2 C13_2 C34_2 119.7(3) . . ?
C8_2 C13_2 C34_2 122.9(3) . . ?
C15_2 C14_2 C11_2 114.7(3) . . ?
C15_2 C14_2 H14A_2 108.6 . . ?
C11_2 C14_2 H14A_2 108.6 . . ?
C15_2 C14_2 H14B_2 108.6 . . ?
C11_2 C14_2 H14B_2 108.6 . . ?
H14A_2 C14_2 H14B_2 107.6 . . ?
C16_2 C15_2 C20_2 117.7(3) . . ?
C16_2 C15_2 C14_2 121.5(3) . . ?
C20_2 C15_2 C14_2 120.8(3) . . ?
C15_2 C16_2 C17_2 122.3(3) . . ?
C15_2 C16_2 H16_2 118.9 . . ?
C17_2 C16_2 H16_2 118.9 . . ?
C18_2 C17_2 C16_2 118.1(3) . . ?
C18_2 C17_2 C38B_2 119.0(6) . . ?
C16_2 C17_2 C38B_2 121.1(6) . . ?
C18_2 C17_2 C38_2 123.2(5) . . ?
C16_2 C17_2 C38_2 117.0(6) . . ?
C17_2 C18_2 C19_2 121.5(3) . . ?
C17_2 C18_2 N2_2 119.1(3) . . ?
C19_2 C18_2 N2_2 119.4(3) . . ?
C20_2 C19_2 C18_2 117.8(3) . . ?
C20_2 C19_2 C36_2 118.8(3) . . ?
C18_2 C19_2 C36_2 123.4(3) . . ?
C21_2 N2_2 C18_2 115.5(3) . . ?
C21_2 N2_2 Zn1_2 119.0(2) . . ?
C18_2 N2_2 Zn1_2 125.5(2) . . ?
C15_2 C20_2 C19_2 122.5(3) . . ?
C15_2 C20_2 H20_2 118.8 . . ?
C19_2 C20_2 H20_2 118.8 . . ?
N2_2 C21_2 C22_2 130.4(3) . . ?
N2_2 C21_2 H21_2 114.8 . . ?
C22_2 C21_2 H21_2 114.8 . . ?
C27_2 C22_2 C21_2 115.3(3) . . ?
C27_2 C22_2 C23_2 119.7(3) . . ?
C21_2 C22_2 C23_2 124.9(3) . . ?
O2_2 C23_2 C22_2 121.5(3) . . ?
O2_2 C23_2 C24_2 120.0(3) . . ?
C22_2 C23_2 C24_2 118.5(3) . . ?
C23_2 O2_2 Zn1_2 128.14(19) . . ?
C25_2 C24_2 C23_2 118.0(3) . . ?
C25_2 C24_2 C40_2 121.1(3) . . ?
C23_2 C24_2 C40_2 120.8(3) . . ?
C24_2 C25_2 C26_2 123.9(3) . . ?
C24_2 C25_2 H25_2 118.1 . . ?
C26_2 C25_2 H25_2 118.1 . . ?
C27_2 C26_2 C25_2 118.6(3) . . ?
C27_2 C26_2 H26_2 120.7 . . ?
C25_2 C26_2 H26_2 120.7 . . ?
C26_2 C27_2 C22_2 121.3(3) . . ?
C26_2 C27_2 H27_2 119.4 . . ?
C22_2 C27_2 H27_2 119.4 . . ?
C29_2 C28_2 C31_2 110.8(3) . . ?
C29_2 C28_2 C30_2 107.6(3) . . ?
C31_2 C28_2 C30_2 106.8(3) . . ?
C29_2 C28_2 C2_2 110.1(3) . . ?
C31_2 C28_2 C2_2 109.5(3) . . ?
C30_2 C28_2 C2_2 111.9(3) . . ?
C28_2 C29_2 H29A_2 109.5 . . ?
C28_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C28_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C28_2 C30_2 H30A_2 109.5 . . ?
C28_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C28_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C28_2 C31_2 H31A_2 109.5 . . ?
C28_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
C28_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
C33B_2 C32_2 C9_2 119.1(6) . . ?
C33_2 C32_2 C9_2 117.0(4) . . ?
C33_2 C32_2 H32A_2 108 . . ?
C9_2 C32_2 H32A_2 108 . . ?
C33_2 C32_2 H32B_2 108 . . ?
C9_2 C32_2 H32B_2 108 . . ?
H32A_2 C32_2 H32B_2 107.3 . . ?
C33B_2 C32_2 H32C_2 107.5 . . ?
C9_2 C32_2 H32C_2 107.5 . . ?
C33B_2 C32_2 H32D_2 107.5 . . ?
C9_2 C32_2 H32D_2 107.5 . . ?
H32C_2 C32_2 H32D_2 107 . . ?
C32_2 C33_2 H33A_2 109.5 . . ?
C32_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C32_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C32_2 C33B_2 H33D_2 109.5 . . ?
C32_2 C33B_2 H33E_2 109.5 . . ?
H33D_2 C33B_2 H33E_2 109.5 . . ?
C32_2 C33B_2 H33F_2 109.5 . . ?
H33D_2 C33B_2 H33F_2 109.5 . . ?
H33E_2 C33B_2 H33F_2 109.5 . . ?
C13_2 C34_2 C35_2 114.5(2) . . ?
C13_2 C34_2 H34A_2 108.6 . . ?
C35_2 C34_2 H34A_2 108.6 . . ?
C13_2 C34_2 H34B_2 108.6 . . ?
C35_2 C34_2 H34B_2 108.6 . . ?
H34A_2 C34_2 H34B_2 107.6 . . ?
C34_2 C35_2 H35A_2 109.5 . . ?
C34_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
C34_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C37_2 C36_2 C19_2 114.0(3) . . ?
C37_2 C36_2 H36A_2 108.8 . . ?
C19_2 C36_2 H36A_2 108.8 . . ?
C37_2 C36_2 H36B_2 108.8 . . ?
C19_2 C36_2 H36B_2 108.8 . . ?
H36A_2 C36_2 H36B_2 107.7 . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C39B_2 C38B_2 C17_2 124.2(9) . . ?
C39B_2 C38B_2 H38C_2 106.3 . . ?
C17_2 C38B_2 H38C_2 106.3 . . ?
C39B_2 C38B_2 H38D_2 106.3 . . ?
C17_2 C38B_2 H38D_2 106.3 . . ?
H38C_2 C38B_2 H38D_2 106.4 . . ?
C38B_2 C39B_2 H39D_2 109.5 . . ?
C38B_2 C39B_2 H39E_2 109.5 . . ?
H39D_2 C39B_2 H39E_2 109.5 . . ?
C38B_2 C39B_2 H39F_2 109.5 . . ?
H39D_2 C39B_2 H39F_2 109.5 . . ?
H39E_2 C39B_2 H39F_2 109.5 . . ?
C39_2 C38_2 C17_2 109.6(7) . . ?
C39_2 C38_2 H38A_2 109.8 . . ?
C17_2 C38_2 H38A_2 109.8 . . ?
C39_2 C38_2 H38B_2 109.8 . . ?
C17_2 C38_2 H38B_2 109.8 . . ?
H38A_2 C38_2 H38B_2 108.2 . . ?
C38_2 C39_2 H39A_2 109.5 . . ?
C38_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C38_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C24_2 C40_2 C42_2 110.7(3) . . ?
C24_2 C40_2 C43_2 109.6(3) . . ?
C42_2 C40_2 C43_2 110.4(3) . . ?
C24_2 C40_2 C41_2 111.5(3) . . ?
C42_2 C40_2 C41_2 107.2(3) . . ?
C43_2 C40_2 C41_2 107.4(3) . . ?
C40_2 C41_2 H41A_2 109.5 . . ?
C40_2 C41_2 H41B_2 109.5 . . ?
H41A_2 C41_2 H41B_2 109.5 . . ?
C40_2 C41_2 H41C_2 109.5 . . ?
H41A_2 C41_2 H41C_2 109.5 . . ?
H41B_2 C41_2 H41C_2 109.5 . . ?
C40_2 C42_2 H42A_2 109.5 . . ?
C40_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
C40_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C40_2 C43_2 H43A_2 109.5 . . ?
C40_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
C40_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C1_3 O1_3 Zn1_3 125.87(18) . . ?
O1_3 Zn1_3 O1_4 105.67(9) . . ?
O1_3 Zn1_3 N1_4 128.82(10) . . ?
O1_4 Zn1_3 N1_4 96.85(10) . . ?
O1_3 Zn1_3 N1_3 94.34(10) . . ?
O1_4 Zn1_3 N1_3 117.58(9) . . ?
N1_4 Zn1_3 N1_3 114.94(10) . . ?
O1_3 C1_3 C6_3 122.1(3) . . ?
O1_3 C1_3 C2_3 119.2(3) . . ?
C6_3 C1_3 C2_3 118.8(3) . . ?
C3_3 C2_3 C1_3 117.6(3) . . ?
C3_3 C2_3 C28_3 122.2(3) . . ?
C1_3 C2_3 C28_3 120.3(3) . . ?
C2_3 C3_3 C4_3 123.9(3) . . ?
C2_3 C3_3 H3_3 118 . . ?
C4_3 C3_3 H3_3 118 . . ?
C5_3 C4_3 C3_3 119.0(3) . . ?
C5_3 C4_3 H4_3 120.5 . . ?
C3_3 C4_3 H4_3 120.5 . . ?
C4_3 C5_3 C6_3 120.7(3) . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C5_3 C6_3 C1_3 120.1(3) . . ?
C5_3 C6_3 C7_3 115.8(3) . . ?
C1_3 C6_3 C7_3 124.0(3) . . ?
N1_3 C7_3 C6_3 128.4(3) . . ?
N1_3 C7_3 H7_3 115.8 . . ?
C6_3 C7_3 H7_3 115.8 . . ?
C7_3 N1_3 C8_3 116.5(3) . . ?
C7_3 N1_3 Zn1_3 119.5(2) . . ?
C8_3 N1_3 Zn1_3 124.0(2) . . ?
C9_3 C8_3 C13_3 121.3(3) . . ?
C9_3 C8_3 N1_3 119.3(3) . . ?
C13_3 C8_3 N1_3 119.4(3) . . ?
C8_3 C9_3 C10_3 118.3(3) . . ?
C8_3 C9_3 C32_3 122.9(3) . . ?
C10_3 C9_3 C32_3 118.8(3) . . ?
C11_3 C10_3 C9_3 121.9(3) . . ?
C11_3 C10_3 H10_3 119.1 . . ?
C9_3 C10_3 H10_3 119.1 . . ?
C12_3 C11_3 C10_3 117.9(3) . . ?
C12_3 C11_3 C14_3 120.9(3) . . ?
C10_3 C11_3 C14_3 121.2(3) . . ?
C11_3 C12_3 C13_3 122.4(3) . . ?
C11_3 C12_3 H12_3 118.8 . . ?
C13_3 C12_3 H12_3 118.8 . . ?
C12_3 C13_3 C8_3 117.8(3) . . ?
C12_3 C13_3 C34_3 120.4(3) . . ?
C8_3 C13_3 C34_3 121.8(3) . . ?
C15_3 C14_3 C11_3 114.4(3) . . ?
C15_3 C14_3 H14A_3 108.7 . . ?
C11_3 C14_3 H14A_3 108.7 . . ?
C15_3 C14_3 H14B_3 108.7 . . ?
C11_3 C14_3 H14B_3 108.7 . . ?
H14A_3 C14_3 H14B_3 107.6 . . ?
C20_3 C15_3 C16_3 118.7(3) . . ?
C20_3 C15_3 C14_3 120.7(3) . . ?
C16_3 C15_3 C14_3 120.6(3) . . ?
C15_3 C16_3 C17_3 121.8(3) . . ?
C15_3 C16_3 H16_3 119.1 . . ?
C17_3 C16_3 H16_3 119.1 . . ?
C16_3 C17_3 C18_3 117.6(3) . . ?
C16_3 C17_3 C36_3 122.5(3) . . ?
C18_3 C17_3 C36_3 119.9(3) . . ?
C19_3 C18_3 C17_3 121.8(3) . . ?
C19_3 C18_3 N2_3 119.3(3) . . ?
C17_3 C18_3 N2_3 118.8(3) . . ?
C18_3 C19_3 C20_3 117.5(3) . . ?
C18_3 C19_3 C38_3 123.2(3) . . ?
C20_3 C19_3 C38_3 119.3(3) . . ?
C21_3 N2_3 C18_3 114.4(3) . . ?
C21_3 N2_3 Zn1_4 119.7(2) . . ?
C18_3 N2_3 Zn1_4 125.9(2) . . ?
C15_3 C20_3 C19_3 122.2(3) . . ?
C15_3 C20_3 H20_3 118.9 . . ?
C19_3 C20_3 H20_3 118.9 . . ?
N2_3 C21_3 C22_3 129.3(3) . . ?
N2_3 C21_3 H21_3 115.3 . . ?
C22_3 C21_3 H21_3 115.3 . . ?
C27_3 C22_3 C21_3 115.8(3) . . ?
C27_3 C22_3 C23_3 119.5(3) . . ?
C21_3 C22_3 C23_3 124.6(3) . . ?
O2_3 C23_3 C22_3 121.9(3) . . ?
O2_3 C23_3 C24_3 119.4(3) . . ?
C22_3 C23_3 C24_3 118.7(3) . . ?
C23_3 O2_3 Zn1_4 127.11(19) . . ?
C25_3 C24_3 C23_3 118.1(3) . . ?
C25_3 C24_3 C40_3 121.6(3) . . ?
C23_3 C24_3 C40_3 120.3(3) . . ?
C24_3 C25_3 C26_3 123.2(3) . . ?
C24_3 C25_3 H25_3 118.4 . . ?
C26_3 C25_3 H25_3 118.4 . . ?
C27_3 C26_3 C25_3 118.9(3) . . ?
C27_3 C26_3 H26_3 120.5 . . ?
C25_3 C26_3 H26_3 120.5 . . ?
C26_3 C27_3 C22_3 121.4(3) . . ?
C26_3 C27_3 H27_3 119.3 . . ?
C22_3 C27_3 H27_3 119.3 . . ?
C2_3 C28_3 C29_3 110.5(3) . . ?
C2_3 C28_3 C31_3 112.5(3) . . ?
C29_3 C28_3 C31_3 107.0(3) . . ?
C2_3 C28_3 C30_3 110.0(3) . . ?
C29_3 C28_3 C30_3 109.5(3) . . ?
C31_3 C28_3 C30_3 107.2(3) . . ?
C28_3 C29_3 H29A_3 109.5 . . ?
C28_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
C28_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C28_3 C30_3 H30A_3 109.5 . . ?
C28_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C28_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C28_3 C31_3 H31A_3 109.5 . . ?
C28_3 C31_3 H31B_3 109.5 . . ?
H31A_3 C31_3 H31B_3 109.5 . . ?
C28_3 C31_3 H31C_3 109.5 . . ?
H31A_3 C31_3 H31C_3 109.5 . . ?
H31B_3 C31_3 H31C_3 109.5 . . ?
C33_3 C32_3 C9_3 112.6(3) . . ?
C33_3 C32_3 H32A_3 109.1 . . ?
C9_3 C32_3 H32A_3 109.1 . . ?
C33_3 C32_3 H32B_3 109.1 . . ?
C9_3 C32_3 H32B_3 109.1 . . ?
H32A_3 C32_3 H32B_3 107.8 . . ?
C32_3 C33_3 H33A_3 109.5 . . ?
C32_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C32_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C35_3 C34_3 C13_3 114.1(3) . . ?
C35_3 C34_3 H34A_3 108.7 . . ?
C13_3 C34_3 H34A_3 108.7 . . ?
C35_3 C34_3 H34B_3 108.7 . . ?
C13_3 C34_3 H34B_3 108.7 . . ?
H34A_3 C34_3 H34B_3 107.6 . . ?
C34_3 C35_3 H35A_3 109.5 . . ?
C34_3 C35_3 H35B_3 109.5 . . ?
H35A_3 C35_3 H35B_3 109.5 . . ?
C34_3 C35_3 H35C_3 109.5 . . ?
H35A_3 C35_3 H35C_3 109.5 . . ?
H35B_3 C35_3 H35C_3 109.5 . . ?
C17_3 C36_3 C37_3 116.0(3) . . ?
C17_3 C36_3 H36A_3 108.3 . . ?
C37_3 C36_3 H36A_3 108.3 . . ?
C17_3 C36_3 H36B_3 108.3 . . ?
C37_3 C36_3 H36B_3 108.3 . . ?
H36A_3 C36_3 H36B_3 107.4 . . ?
C36_3 C37_3 H37A_3 109.5 . . ?
C36_3 C37_3 H37B_3 109.5 . . ?
H37A_3 C37_3 H37B_3 109.5 . . ?
C36_3 C37_3 H37C_3 109.5 . . ?
H37A_3 C37_3 H37C_3 109.5 . . ?
H37B_3 C37_3 H37C_3 109.5 . . ?
C39_3 C38_3 C19_3 114.5(4) . . ?
C19_3 C38_3 C39B_3 119.4(6) . . ?
C39_3 C38_3 H38A_3 108.6 . . ?
C19_3 C38_3 H38A_3 108.6 . . ?
C39_3 C38_3 H38B_3 108.6 . . ?
C19_3 C38_3 H38B_3 108.6 . . ?
H38A_3 C38_3 H38B_3 107.6 . . ?
C19_3 C38_3 H38C_3 107.5 . . ?
C39B_3 C38_3 H38C_3 107.5 . . ?
C19_3 C38_3 H38D_3 107.5 . . ?
C39B_3 C38_3 H38D_3 107.5 . . ?
H38C_3 C38_3 H38D_3 107 . . ?
C38_3 C39_3 H39A_3 109.5 . . ?
C38_3 C39_3 H39B_3 109.5 . . ?
H39A_3 C39_3 H39B_3 109.5 . . ?
C38_3 C39_3 H39C_3 109.5 . . ?
H39A_3 C39_3 H39C_3 109.5 . . ?
H39B_3 C39_3 H39C_3 109.5 . . ?
C38_3 C39B_3 H39D_3 109.5 . . ?
C38_3 C39B_3 H39E_3 109.5 . . ?
H39D_3 C39B_3 H39E_3 109.5 . . ?
C38_3 C39B_3 H39F_3 109.5 . . ?
H39D_3 C39B_3 H39F_3 109.5 . . ?
H39E_3 C39B_3 H39F_3 109.5 . . ?
C24_3 C40_3 C41_3 111.6(3) . . ?
C24_3 C40_3 C43_3 110.7(2) . . ?
C41_3 C40_3 C43_3 106.8(3) . . ?
C24_3 C40_3 C42_3 110.1(3) . . ?
C41_3 C40_3 C42_3 107.7(3) . . ?
C43_3 C40_3 C42_3 109.7(3) . . ?
C40_3 C41_3 H41A_3 109.5 . . ?
C40_3 C41_3 H41B_3 109.5 . . ?
H41A_3 C41_3 H41B_3 109.5 . . ?
C40_3 C41_3 H41C_3 109.5 . . ?
H41A_3 C41_3 H41C_3 109.5 . . ?
H41B_3 C41_3 H41C_3 109.5 . . ?
C40_3 C42_3 H42A_3 109.5 . . ?
C40_3 C42_3 H42B_3 109.5 . . ?
H42A_3 C42_3 H42B_3 109.5 . . ?
C40_3 C42_3 H42C_3 109.5 . . ?
H42A_3 C42_3 H42C_3 109.5 . . ?
H42B_3 C42_3 H42C_3 109.5 . . ?
C40_3 C43_3 H43A_3 109.5 . . ?
C40_3 C43_3 H43B_3 109.5 . . ?
H43A_3 C43_3 H43B_3 109.5 . . ?
C40_3 C43_3 H43C_3 109.5 . . ?
H43A_3 C43_3 H43C_3 109.5 . . ?
H43B_3 C43_3 H43C_3 109.5 . . ?
O2_4 Zn1_4 O2_3 108.78(9) . . ?
O2_4 Zn1_4 N2_3 122.89(10) . . ?
O2_3 Zn1_4 N2_3 95.84(9) . . ?
O2_4 Zn1_4 N2_4 94.51(11) . . ?
O2_3 Zn1_4 N2_4 121.63(10) . . ?
N2_3 Zn1_4 N2_4 115.19(11) . . ?
C1_4 O1_4 Zn1_3 127.31(19) . . ?
O1_4 C1_4 C6_4 121.6(3) . . ?
O1_4 C1_4 C2_4 119.7(3) . . ?
C6_4 C1_4 C2_4 118.7(3) . . ?
C3_4 C2_4 C1_4 117.9(3) . . ?
C3_4 C2_4 C28_4 122.0(3) . . ?
C1_4 C2_4 C28_4 120.1(3) . . ?
C2_4 C3_4 C4_4 123.8(3) . . ?
C2_4 C3_4 H3_4 118.1 . . ?
C4_4 C3_4 H3_4 118.1 . . ?
C5_4 C4_4 C3_4 118.4(3) . . ?
C5_4 C4_4 H4_4 120.8 . . ?
C3_4 C4_4 H4_4 120.8 . . ?
C4_4 C5_4 C6_4 121.3(3) . . ?
C4_4 C5_4 H5_4 119.4 . . ?
C6_4 C5_4 H5_4 119.4 . . ?
C5_4 C6_4 C1_4 119.8(3) . . ?
C5_4 C6_4 C7_4 115.0(3) . . ?
C1_4 C6_4 C7_4 125.1(3) . . ?
N1_4 C7_4 C6_4 130.2(3) . . ?
N1_4 C7_4 H7_4 114.9 . . ?
C6_4 C7_4 H7_4 114.9 . . ?
C7_4 N1_4 C8_4 115.7(3) . . ?
C7_4 N1_4 Zn1_3 118.7(2) . . ?
C8_4 N1_4 Zn1_3 125.5(2) . . ?
C9_4 C8_4 C13_4 120.3(3) . . ?
C9_4 C8_4 N1_4 120.3(3) . . ?
C13_4 C8_4 N1_4 118.8(3) . . ?
C9_4 C8_4 C13B_4 116.0(5) . . ?
N1_4 C8_4 C13B_4 117.9(5) . . ?
C10_4 C9_4 C8_4 118.2(3) . . ?
C10_4 C9_4 C32_4 121.5(3) . . ?
C8_4 C9_4 C32_4 120.3(3) . . ?
C11_4 C10_4 C9_4 122.8(3) . . ?
C11_4 C10_4 H10_4 118.6 . . ?
C9_4 C10_4 H10_4 118.6 . . ?
C10_4 C11_4 C12_4 115.9(3) . . ?
C10_4 C11_4 C12B_4 118.8(5) . . ?
C10_4 C11_4 C14_4 122.4(3) . . ?
C12_4 C11_4 C14_4 121.3(3) . . ?
C12B_4 C11_4 C14_4 111.5(5) . . ?
C13_4 C12_4 C11_4 123.0(4) . . ?
C13_4 C12_4 H12_4 118.5 . . ?
C11_4 C12_4 H12_4 118.5 . . ?
C12_4 C13_4 C8_4 117.0(4) . . ?
C12_4 C13_4 C34_4 118.0(4) . . ?
C8_4 C13_4 C34_4 125.0(4) . . ?
C13B_4 C12B_4 C11_4 116.0(9) . . ?
C13B_4 C12B_4 H12B_4 122 . . ?
C11_4 C12B_4 H12B_4 122 . . ?
C12B_4 C13B_4 C34B_4 117.3(10) . . ?
C12B_4 C13B_4 C8_4 118.8(9) . . ?
C34B_4 C13B_4 C8_4 120.8(9) . . ?
C11_4 C14_4 C15_4 115.5(3) . . ?
C11_4 C14_4 H14A_4 108.4 . . ?
C15_4 C14_4 H14A_4 108.4 . . ?
C11_4 C14_4 H14B_4 108.4 . . ?
C15_4 C14_4 H14B_4 108.4 . . ?
H14A_4 C14_4 H14B_4 107.5 . . ?
C16_4 C15_4 C20_4 118.3(3) . . ?
C16_4 C15_4 C14_4 122.6(3) . . ?
C20_4 C15_4 C14_4 119.1(4) . . ?
C15_4 C16_4 C17_4 122.2(3) . . ?
C15_4 C16_4 H16_4 118.9 . . ?
C17_4 C16_4 H16_4 118.9 . . ?
C16_4 C17_4 C18_4 117.8(3) . . ?
C16_4 C17_4 C36_4 119.1(3) . . ?
C18_4 C17_4 C36_4 123.1(3) . . ?
C19_4 C18_4 C17_4 121.5(3) . . ?
C19_4 C18_4 N2_4 119.9(3) . . ?
C17_4 C18_4 N2_4 118.6(3) . . ?
C20_4 C19_4 C18_4 118.2(3) . . ?
C20_4 C19_4 C38_4 120.1(3) . . ?
C18_4 C19_4 C38_4 121.6(3) . . ?
C21_4 N2_4 C18_4 117.7(3) . . ?
C21_4 N2_4 Zn1_4 119.8(2) . . ?
C18_4 N2_4 Zn1_4 122.2(2) . . ?
C19_4 C20_4 C15_4 121.9(4) . . ?
C19_4 C20_4 H20_4 119 . . ?
C15_4 C20_4 H20_4 119 . . ?
N2_4 C21_4 C22_4 129.7(3) . . ?
N2_4 C21_4 H21_4 115.2 . . ?
C22_4 C21_4 H21_4 115.2 . . ?
C21_4 C22_4 C27_4 116.8(4) . . ?
C21_4 C22_4 C23_4 124.0(3) . . ?
C27_4 C22_4 C23_4 119.2(4) . . ?
O2_4 C23_4 C24_4 119.6(3) . . ?
O2_4 C23_4 C22_4 121.7(3) . . ?
C24_4 C23_4 C22_4 118.7(3) . . ?
C23_4 O2_4 Zn1_4 126.9(2) . . ?
C25_4 C24_4 C23_4 118.3(4) . . ?
C25_4 C24_4 C40_4 121.7(3) . . ?
C23_4 C24_4 C40_4 120.0(3) . . ?
C24_4 C25_4 C26_4 123.4(4) . . ?
C24_4 C25_4 H25_4 118.3 . . ?
C26_4 C25_4 H25_4 118.3 . . ?
C27_4 C26_4 C25_4 119.0(4) . . ?
C27_4 C26_4 H26_4 120.5 . . ?
C25_4 C26_4 H26_4 120.5 . . ?
C26_4 C27_4 C22_4 121.3(4) . . ?
C26_4 C27_4 H27_4 119.4 . . ?
C22_4 C27_4 H27_4 119.4 . . ?
C31_4 C28_4 C2_4 110.0(2) . . ?
C31_4 C28_4 C29_4 107.4(3) . . ?
C2_4 C28_4 C29_4 111.7(3) . . ?
C31_4 C28_4 C30_4 110.5(3) . . ?
C2_4 C28_4 C30_4 110.0(3) . . ?
C29_4 C28_4 C30_4 107.2(3) . . ?
C28_4 C29_4 H29A_4 109.5 . . ?
C28_4 C29_4 H29B_4 109.5 . . ?
H29A_4 C29_4 H29B_4 109.5 . . ?
C28_4 C29_4 H29C_4 109.5 . . ?
H29A_4 C29_4 H29C_4 109.5 . . ?
H29B_4 C29_4 H29C_4 109.5 . . ?
C28_4 C30_4 H30A_4 109.5 . . ?
C28_4 C30_4 H30B_4 109.5 . . ?
H30A_4 C30_4 H30B_4 109.5 . . ?
C28_4 C30_4 H30C_4 109.5 . . ?
H30A_4 C30_4 H30C_4 109.5 . . ?
H30B_4 C30_4 H30C_4 109.5 . . ?
C28_4 C31_4 H31A_4 109.5 . . ?
C28_4 C31_4 H31B_4 109.5 . . ?
H31A_4 C31_4 H31B_4 109.5 . . ?
C28_4 C31_4 H31C_4 109.5 . . ?
H31A_4 C31_4 H31C_4 109.5 . . ?
H31B_4 C31_4 H31C_4 109.5 . . ?
C33_4 C32_4 C9_4 116.3(3) . . ?
C9_4 C32_4 C33B_4 110.9(12) . . ?
C33_4 C32_4 H32A_4 108.2 . . ?
C9_4 C32_4 H32A_4 108.2 . . ?
C33_4 C32_4 H32B_4 108.2 . . ?
C9_4 C32_4 H32B_4 108.2 . . ?
H32A_4 C32_4 H32B_4 107.4 . . ?
C9_4 C32_4 H32C_4 109.5 . . ?
C33B_4 C32_4 H32C_4 109.5 . . ?
C9_4 C32_4 H32D_4 109.5 . . ?
C33B_4 C32_4 H32D_4 109.5 . . ?
H32C_4 C32_4 H32D_4 108 . . ?
C32_4 C33_4 H33A_4 109.5 . . ?
C32_4 C33_4 H33B_4 109.5 . . ?
H33A_4 C33_4 H33B_4 109.5 . . ?
C32_4 C33_4 H33C_4 109.5 . . ?
H33A_4 C33_4 H33C_4 109.5 . . ?
H33B_4 C33_4 H33C_4 109.5 . . ?
C32_4 C33B_4 H33D_4 109.5 . . ?
C32_4 C33B_4 H33E_4 109.5 . . ?
H33D_4 C33B_4 H33E_4 109.5 . . ?
C32_4 C33B_4 H33F_4 109.5 . . ?
H33D_4 C33B_4 H33F_4 109.5 . . ?
H33E_4 C33B_4 H33F_4 109.5 . . ?
C35_4 C34_4 C13_4 113.5(5) . . ?
C35_4 C34_4 H34A_4 108.9 . . ?
C13_4 C34_4 H34A_4 108.9 . . ?
C35_4 C34_4 H34B_4 108.9 . . ?
C13_4 C34_4 H34B_4 108.9 . . ?
H34A_4 C34_4 H34B_4 107.7 . . ?
C34_4 C35_4 H35A_4 109.5 . . ?
C34_4 C35_4 H35B_4 109.5 . . ?
H35A_4 C35_4 H35B_4 109.5 . . ?
C34_4 C35_4 H35C_4 109.5 . . ?
H35A_4 C35_4 H35C_4 109.5 . . ?
H35B_4 C35_4 H35C_4 109.5 . . ?
C35B_4 C34B_4 C13B_4 113.5(14) . . ?
C35B_4 C34B_4 H34C_4 108.9 . . ?
C13B_4 C34B_4 H34C_4 108.9 . . ?
C35B_4 C34B_4 H34D_4 108.9 . . ?
C13B_4 C34B_4 H34D_4 108.9 . . ?
H34C_4 C34B_4 H34D_4 107.7 . . ?
C34B_4 C35B_4 H35D_4 109.5 . . ?
C34B_4 C35B_4 H35E_4 109.5 . . ?
H35D_4 C35B_4 H35E_4 109.5 . . ?
C34B_4 C35B_4 H35F_4 109.5 . . ?
H35D_4 C35B_4 H35F_4 109.5 . . ?
H35E_4 C35B_4 H35F_4 109.5 . . ?
C17_4 C36_4 C37_4 113.3(3) . . ?
C17_4 C36_4 H36A_4 108.9 . . ?
C37_4 C36_4 H36A_4 108.9 . . ?
C17_4 C36_4 H36B_4 108.9 . . ?
C37_4 C36_4 H36B_4 108.9 . . ?
H36A_4 C36_4 H36B_4 107.7 . . ?
C36_4 C37_4 H37A_4 109.5 . . ?
C36_4 C37_4 H37B_4 109.5 . . ?
H37A_4 C37_4 H37B_4 109.5 . . ?
C36_4 C37_4 H37C_4 109.5 . . ?
H37A_4 C37_4 H37C_4 109.5 . . ?
H37B_4 C37_4 H37C_4 109.5 . . ?
C19_4 C38_4 C39_4 113.3(3) . . ?
C19_4 C38_4 H38A_4 108.9 . . ?
C39_4 C38_4 H38A_4 108.9 . . ?
C19_4 C38_4 H38B_4 108.9 . . ?
C39_4 C38_4 H38B_4 108.9 . . ?
H38A_4 C38_4 H38B_4 107.7 . . ?
C38_4 C39_4 H39A_4 109.5 . . ?
C38_4 C39_4 H39B_4 109.5 . . ?
H39A_4 C39_4 H39B_4 109.5 . . ?
C38_4 C39_4 H39C_4 109.5 . . ?
H39A_4 C39_4 H39C_4 109.5 . . ?
H39B_4 C39_4 H39C_4 109.5 . . ?
C42_4 C40_4 C43_4 107.7(3) . . ?
C42_4 C40_4 C41_4 109.4(3) . . ?
C43_4 C40_4 C41_4 107.6(3) . . ?
C42_4 C40_4 C24_4 111.1(3) . . ?
C43_4 C40_4 C24_4 112.0(3) . . ?
C41_4 C40_4 C24_4 108.9(3) . . ?
C40_4 C41_4 H41A_4 109.5 . . ?
C40_4 C41_4 H41B_4 109.5 . . ?
H41A_4 C41_4 H41B_4 109.5 . . ?
C40_4 C41_4 H41C_4 109.5 . . ?
H41A_4 C41_4 H41C_4 109.5 . . ?
H41B_4 C41_4 H41C_4 109.5 . . ?
C40_4 C42_4 H42A_4 109.5 . . ?
C40_4 C42_4 H42B_4 109.5 . . ?
H42A_4 C42_4 H42B_4 109.5 . . ?
C40_4 C42_4 H42C_4 109.5 . . ?
H42A_4 C42_4 H42C_4 109.5 . . ?
H42B_4 C42_4 H42C_4 109.5 . . ?
C40_4 C43_4 H43A_4 109.5 . . ?
C40_4 C43_4 H43B_4 109.5 . . ?
H43A_4 C43_4 H43B_4 109.5 . . ?
C40_4 C43_4 H43C_4 109.5 . . ?
H43A_4 C43_4 H43C_4 109.5 . . ?
H43B_4 C43_4 H43C_4 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C44 1.174(5) . ?
C44 C45 1.476(6) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N4 C46 1.161(6) . ?
C46 C47 1.458(6) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
N5 C48 1.122(8) . ?
C48 C49 1.451(8) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
N6 C50 1.137(5) . ?
C50 C51 1.454(7) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
Zn1_1 O1_2 1.920(2) . ?
Zn1_1 O1_1 1.924(2) . ?
Zn1_1 N1_1 1.998(2) . ?
Zn1_1 N1_2 2.012(2) . ?
O1_1 C1_1 1.305(3) . ?
C1_1 C2_1 1.429(4) . ?
C1_1 C6_1 1.430(4) . ?
C2_1 C3_1 1.383(4) . ?
C2_1 C28_1 1.537(5) . ?
C3_1 C4_1 1.400(5) . ?
C3_1 H3_1 0.95 . ?
C4_1 C5_1 1.358(4) . ?
C4_1 H4_1 0.95 . ?
C5_1 C6_1 1.414(4) . ?
C5_1 H5_1 0.95 . ?
C6_1 C7_1 1.428(4) . ?
C7_1 N1_1 1.302(4) . ?
C7_1 H7_1 0.95 . ?
N1_1 C8_1 1.440(4) . ?
C8_1 C13_1 1.397(4) . ?
C8_1 C9_1 1.415(4) . ?
C9_1 C10_1 1.388(4) . ?
C9_1 C32_1 1.513(4) . ?
C10_1 C11_1 1.387(4) . ?
C10_1 H10_1 0.95 . ?
C11_1 C12_1 1.388(4) . ?
C11_1 C14_1 1.517(4) . ?
C12_1 C13_1 1.398(4) . ?
C12_1 H12_1 0.95 . ?
C13_1 C34_1 1.510(4) . ?
C14_1 C15_1 1.519(4) . ?
C14_1 H14A_1 0.99 . ?
C14_1 H14B_1 0.99 . ?
C15_1 C16_1 1.385(4) . ?
C15_1 C20_1 1.392(4) . ?
C16_1 C17_1 1.403(4) . ?
C16_1 H16_1 0.95 . ?
C17_1 C18_1 1.397(4) . ?
C17_1 C36_1 1.509(4) . ?
C18_1 C19_1 1.407(4) . ?
C18_1 N2_1 1.453(4) . ?
C19_1 C20_1 1.391(4) . ?
C19_1 C38_1 1.531(4) . ?
N2_1 C21_1 1.295(4) . ?
N2_1 Zn1_2 1.999(2) . ?
C20_1 H20_1 0.95 . ?
C21_1 C22_1 1.443(4) . ?
C21_1 H21_1 0.95 . ?
C22_1 C27_1 1.408(4) . ?
C22_1 C23_1 1.422(5) . ?
C23_1 O2_1 1.296(4) . ?
C23_1 C24_1 1.442(4) . ?
O2_1 Zn1_2 1.914(2) . ?
C24_1 C25_1 1.372(5) . ?
C24_1 C40_1 1.534(5) . ?
C25_1 C26_1 1.394(6) . ?
C25_1 H25_1 0.95 . ?
C26_1 C27_1 1.368(5) . ?
C26_1 H26_1 0.95 . ?
C27_1 H27_1 0.95 . ?
C28_1 C30_1 1.530(5) . ?
C28_1 C29_1 1.532(6) . ?
C28_1 C31_1 1.544(6) . ?
C29_1 H29A_1 0.98 . ?
C29_1 H29B_1 0.98 . ?
C29_1 H29C_1 0.98 . ?
C30_1 H30A_1 0.98 . ?
C30_1 H30B_1 0.98 . ?
C30_1 H30C_1 0.98 . ?
C31_1 H31A_1 0.98 . ?
C31_1 H31B_1 0.98 . ?
C31_1 H31C_1 0.98 . ?
C32_1 C33_1 1.523(4) . ?
C32_1 H32A_1 0.99 . ?
C32_1 H32B_1 0.99 . ?
C33_1 H33A_1 0.98 . ?
C33_1 H33B_1 0.98 . ?
C33_1 H33C_1 0.98 . ?
C34_1 C35_1 1.518(5) . ?
C34_1 H34A_1 0.99 . ?
C34_1 H34B_1 0.99 . ?
C35_1 H35A_1 0.98 . ?
C35_1 H35B_1 0.98 . ?
C35_1 H35C_1 0.98 . ?
C36_1 C37_1 1.527(4) . ?
C36_1 H36A_1 0.99 . ?
C36_1 H36B_1 0.99 . ?
C37_1 H37A_1 0.98 . ?
C37_1 H37B_1 0.98 . ?
C37_1 H37C_1 0.98 . ?
C38_1 C39_1 1.516(5) . ?
C38_1 H38A_1 0.99 . ?
C38_1 H38B_1 0.99 . ?
C39_1 H39A_1 0.98 . ?
C39_1 H39B_1 0.98 . ?
C39_1 H39C_1 0.98 . ?
C40_1 C41_1 1.510(6) . ?
C40_1 C43_1 1.538(5) . ?
C40_1 C42_1 1.542(6) . ?
C41_1 H41A_1 0.98 . ?
C41_1 H41B_1 0.98 . ?
C41_1 H41C_1 0.98 . ?
C42_1 H42A_1 0.98 . ?
C42_1 H42B_1 0.98 . ?
C42_1 H42C_1 0.98 . ?
C43_1 H43A_1 0.98 . ?
C43_1 H43B_1 0.98 . ?
C43_1 H43C_1 0.98 . ?
Zn1_2 O2_2 1.925(2) . ?
Zn1_2 N2_2 1.998(3) . ?
O1_2 C1_2 1.305(3) . ?
C1_2 C6_2 1.430(4) . ?
C1_2 C2_2 1.433(4) . ?
C2_2 C3_2 1.384(5) . ?
C2_2 C28_2 1.535(5) . ?
C3_2 C4_2 1.397(6) . ?
C3_2 H3_2 0.95 . ?
C4_2 C5_2 1.350(5) . ?
C4_2 H4_2 0.95 . ?
C5_2 C6_2 1.416(5) . ?
C5_2 H5_2 0.95 . ?
C6_2 C7_2 1.433(5) . ?
C7_2 N1_2 1.296(4) . ?
C7_2 H7_2 0.95 . ?
N1_2 C8_2 1.445(4) . ?
C8_2 C9_2 1.396(4) . ?
C8_2 C13_2 1.409(4) . ?
C9_2 C10_2 1.398(4) . ?
C9_2 C32_2 1.524(5) . ?
C10_2 C11_2 1.382(4) . ?
C10_2 H10_2 0.95 . ?
C11_2 C12_2 1.382(4) . ?
C11_2 C14_2 1.517(4) . ?
C12_2 C13_2 1.390(4) . ?
C12_2 H12_2 0.95 . ?
C13_2 C34_2 1.507(4) . ?
C14_2 C15_2 1.511(4) . ?
C14_2 H14A_2 0.99 . ?
C14_2 H14B_2 0.99 . ?
C15_2 C16_2 1.377(4) . ?
C15_2 C20_2 1.386(4) . ?
C16_2 C17_2 1.395(5) . ?
C16_2 H16_2 0.95 . ?
C17_2 C18_2 1.387(5) . ?
C17_2 C38B_2 1.502(12) . ?
C17_2 C38_2 1.604(12) . ?
C18_2 C19_2 1.395(4) . ?
C18_2 N2_2 1.454(4) . ?
C19_2 C20_2 1.390(4) . ?
C19_2 C36_2 1.506(4) . ?
N2_2 C21_2 1.300(4) . ?
C20_2 H20_2 0.95 . ?
C21_2 C22_2 1.422(4) . ?
C21_2 H21_2 0.95 . ?
C22_2 C27_2 1.412(4) . ?
C22_2 C23_2 1.432(4) . ?
C23_2 O2_2 1.307(3) . ?
C23_2 C24_2 1.439(4) . ?
C24_2 C25_2 1.374(4) . ?
C24_2 C40_2 1.537(4) . ?
C25_2 C26_2 1.398(5) . ?
C25_2 H25_2 0.95 . ?
C26_2 C27_2 1.366(5) . ?
C26_2 H26_2 0.95 . ?
C27_2 H27_2 0.95 . ?
C28_2 C29_2 1.527(5) . ?
C28_2 C31_2 1.528(5) . ?
C28_2 C30_2 1.533(5) . ?
C29_2 H29A_2 0.98 . ?
C29_2 H29B_2 0.98 . ?
C29_2 H29C_2 0.98 . ?
C30_2 H30A_2 0.98 . ?
C30_2 H30B_2 0.98 . ?
C30_2 H30C_2 0.98 . ?
C31_2 H31A_2 0.98 . ?
C31_2 H31B_2 0.98 . ?
C31_2 H31C_2 0.98 . ?
C32_2 C33B_2 1.249(9) . ?
C32_2 C33_2 1.413(7) . ?
C32_2 H32A_2 0.99 . ?
C32_2 H32B_2 0.99 . ?
C32_2 H32C_2 0.99 . ?
C32_2 H32D_2 0.99 . ?
C33_2 H33A_2 0.98 . ?
C33_2 H33B_2 0.98 . ?
C33_2 H33C_2 0.98 . ?
C33B_2 H33D_2 0.98 . ?
C33B_2 H33E_2 0.98 . ?
C33B_2 H33F_2 0.98 . ?
C34_2 C35_2 1.535(4) . ?
C34_2 H34A_2 0.99 . ?
C34_2 H34B_2 0.99 . ?
C35_2 H35A_2 0.98 . ?
C35_2 H35B_2 0.98 . ?
C35_2 H35C_2 0.98 . ?
C36_2 C37_2 1.486(5) . ?
C36_2 H36A_2 0.99 . ?
C36_2 H36B_2 0.99 . ?
C37_2 H37A_2 0.98 . ?
C37_2 H37B_2 0.98 . ?
C37_2 H37C_2 0.98 . ?
C38B_2 C39B_2 1.365(14) . ?
C38B_2 H38C_2 0.99 . ?
C38B_2 H38D_2 0.99 . ?
C39B_2 H39D_2 0.98 . ?
C39B_2 H39E_2 0.98 . ?
C39B_2 H39F_2 0.98 . ?
C38_2 C39_2 1.447(14) . ?
C38_2 H38A_2 0.99 . ?
C38_2 H38B_2 0.99 . ?
C39_2 H39A_2 0.98 . ?
C39_2 H39B_2 0.98 . ?
C39_2 H39C_2 0.98 . ?
C40_2 C42_2 1.538(4) . ?
C40_2 C43_2 1.539(5) . ?
C40_2 C41_2 1.540(4) . ?
C41_2 H41A_2 0.98 . ?
C41_2 H41B_2 0.98 . ?
C41_2 H41C_2 0.98 . ?
C42_2 H42A_2 0.98 . ?
C42_2 H42B_2 0.98 . ?
C42_2 H42C_2 0.98 . ?
C43_2 H43A_2 0.98 . ?
C43_2 H43B_2 0.98 . ?
C43_2 H43C_2 0.98 . ?
O1_3 C1_3 1.299(4) . ?
O1_3 Zn1_3 1.910(2) . ?
Zn1_3 O1_4 1.921(2) . ?
Zn1_3 N1_4 1.976(3) . ?
Zn1_3 N1_3 1.999(2) . ?
C1_3 C6_3 1.427(4) . ?
C1_3 C2_3 1.440(4) . ?
C2_3 C3_3 1.375(5) . ?
C2_3 C28_3 1.532(4) . ?
C3_3 C4_3 1.397(5) . ?
C3_3 H3_3 0.95 . ?
C4_3 C5_3 1.367(5) . ?
C4_3 H4_3 0.95 . ?
C5_3 C6_3 1.410(4) . ?
C5_3 H5_3 0.95 . ?
C6_3 C7_3 1.436(4) . ?
C7_3 N1_3 1.296(4) . ?
C7_3 H7_3 0.95 . ?
N1_3 C8_3 1.443(4) . ?
C8_3 C9_3 1.391(4) . ?
C8_3 C13_3 1.402(4) . ?
C9_3 C10_3 1.395(4) . ?
C9_3 C32_3 1.522(5) . ?
C10_3 C11_3 1.388(5) . ?
C10_3 H10_3 0.95 . ?
C11_3 C12_3 1.386(4) . ?
C11_3 C14_3 1.523(4) . ?
C12_3 C13_3 1.389(4) . ?
C12_3 H12_3 0.95 . ?
C13_3 C34_3 1.521(4) . ?
C14_3 C15_3 1.519(4) . ?
C14_3 H14A_3 0.99 . ?
C14_3 H14B_3 0.99 . ?
C15_3 C20_3 1.368(5) . ?
C15_3 C16_3 1.387(5) . ?
C16_3 C17_3 1.393(4) . ?
C16_3 H16_3 0.95 . ?
C17_3 C18_3 1.395(4) . ?
C17_3 C36_3 1.508(4) . ?
C18_3 C19_3 1.394(4) . ?
C18_3 N2_3 1.452(4) . ?
C19_3 C20_3 1.397(4) . ?
C19_3 C38_3 1.511(5) . ?
N2_3 C21_3 1.296(4) . ?
N2_3 Zn1_4 1.992(3) . ?
C20_3 H20_3 0.95 . ?
C21_3 C22_3 1.431(4) . ?
C21_3 H21_3 0.95 . ?
C22_3 C27_3 1.407(4) . ?
C22_3 C23_3 1.436(4) . ?
C23_3 O2_3 1.302(4) . ?
C23_3 C24_3 1.436(4) . ?
O2_3 Zn1_4 1.918(2) . ?
C24_3 C25_3 1.377(4) . ?
C24_3 C40_3 1.532(4) . ?
C25_3 C26_3 1.408(4) . ?
C25_3 H25_3 0.95 . ?
C26_3 C27_3 1.361(4) . ?
C26_3 H26_3 0.95 . ?
C27_3 H27_3 0.95 . ?
C28_3 C29_3 1.533(4) . ?
C28_3 C31_3 1.534(4) . ?
C28_3 C30_3 1.536(5) . ?
C29_3 H29A_3 0.98 . ?
C29_3 H29B_3 0.98 . ?
C29_3 H29C_3 0.98 . ?
C30_3 H30A_3 0.98 . ?
C30_3 H30B_3 0.98 . ?
C30_3 H30C_3 0.98 . ?
C31_3 H31A_3 0.98 . ?
C31_3 H31B_3 0.98 . ?
C31_3 H31C_3 0.98 . ?
C32_3 C33_3 1.496(6) . ?
C32_3 H32A_3 0.99 . ?
C32_3 H32B_3 0.99 . ?
C33_3 H33A_3 0.98 . ?
C33_3 H33B_3 0.98 . ?
C33_3 H33C_3 0.98 . ?
C34_3 C35_3 1.503(5) . ?
C34_3 H34A_3 0.99 . ?
C34_3 H34B_3 0.99 . ?
C35_3 H35A_3 0.98 . ?
C35_3 H35B_3 0.98 . ?
C35_3 H35C_3 0.98 . ?
C36_3 C37_3 1.513(5) . ?
C36_3 H36A_3 0.99 . ?
C36_3 H36B_3 0.99 . ?
C37_3 H37A_3 0.98 . ?
C37_3 H37B_3 0.98 . ?
C37_3 H37C_3 0.98 . ?
C38_3 C39_3 1.378(7) . ?
C38_3 C39B_3 1.554(12) . ?
C38_3 H38A_3 0.99 . ?
C38_3 H38B_3 0.99 . ?
C38_3 H38C_3 0.99 . ?
C38_3 H38D_3 0.99 . ?
C39_3 H39A_3 0.98 . ?
C39_3 H39B_3 0.98 . ?
C39_3 H39C_3 0.98 . ?
C39B_3 H39D_3 0.98 . ?
C39B_3 H39E_3 0.98 . ?
C39B_3 H39F_3 0.98 . ?
C40_3 C41_3 1.533(4) . ?
C40_3 C43_3 1.538(4) . ?
C40_3 C42_3 1.539(4) . ?
C41_3 H41A_3 0.98 . ?
C41_3 H41B_3 0.98 . ?
C41_3 H41C_3 0.98 . ?
C42_3 H42A_3 0.98 . ?
C42_3 H42B_3 0.98 . ?
C42_3 H42C_3 0.98 . ?
C43_3 H43A_3 0.98 . ?
C43_3 H43B_3 0.98 . ?
C43_3 H43C_3 0.98 . ?
Zn1_4 O2_4 1.911(2) . ?
Zn1_4 N2_4 2.002(3) . ?
O1_4 C1_4 1.310(4) . ?
C1_4 C6_4 1.422(4) . ?
C1_4 C2_4 1.441(4) . ?
C2_4 C3_4 1.375(4) . ?
C2_4 C28_4 1.536(4) . ?
C3_4 C4_4 1.399(5) . ?
C3_4 H3_4 0.95 . ?
C4_4 C5_4 1.370(5) . ?
C4_4 H4_4 0.95 . ?
C5_4 C6_4 1.409(5) . ?
C5_4 H5_4 0.95 . ?
C6_4 C7_4 1.433(4) . ?
C7_4 N1_4 1.298(4) . ?
C7_4 H7_4 0.95 . ?
N1_4 C8_4 1.442(4) . ?
C8_4 C9_4 1.397(4) . ?
C8_4 C13_4 1.399(5) . ?
C8_4 C13B_4 1.558(12) . ?
C9_4 C10_4 1.394(4) . ?
C9_4 C32_4 1.505(4) . ?
C10_4 C11_4 1.367(4) . ?
C10_4 H10_4 0.95 . ?
C11_4 C12_4 1.410(5) . ?
C11_4 C12B_4 1.456(13) . ?
C11_4 C14_4 1.511(5) . ?
C12_4 C13_4 1.392(6) . ?
C12_4 H12_4 0.95 . ?
C13_4 C34_4 1.525(7) . ?
C12B_4 C13B_4 1.403(15) . ?
C12B_4 H12B_4 0.95 . ?
C13B_4 C34B_4 1.524(16) . ?
C14_4 C15_4 1.525(5) . ?
C14_4 H14A_4 0.99 . ?
C14_4 H14B_4 0.99 . ?
C15_4 C16_4 1.381(5) . ?
C15_4 C20_4 1.397(4) . ?
C16_4 C17_4 1.394(5) . ?
C16_4 H16_4 0.95 . ?
C17_4 C18_4 1.409(4) . ?
C17_4 C36_4 1.508(5) . ?
C18_4 C19_4 1.395(5) . ?
C18_4 N2_4 1.440(4) . ?
C19_4 C20_4 1.390(5) . ?
C19_4 C38_4 1.514(4) . ?
N2_4 C21_4 1.292(5) . ?
C20_4 H20_4 0.95 . ?
C21_4 C22_4 1.419(5) . ?
C21_4 H21_4 0.95 . ?
C22_4 C27_4 1.421(5) . ?
C22_4 C23_4 1.433(5) . ?
C23_4 O2_4 1.311(4) . ?
C23_4 C24_4 1.427(5) . ?
C24_4 C25_4 1.384(5) . ?
C24_4 C40_4 1.541(5) . ?
C25_4 C26_4 1.391(6) . ?
C25_4 H25_4 0.95 . ?
C26_4 C27_4 1.359(6) . ?
C26_4 H26_4 0.95 . ?
C27_4 H27_4 0.95 . ?
C28_4 C31_4 1.532(5) . ?
C28_4 C29_4 1.539(4) . ?
C28_4 C30_4 1.539(4) . ?
C29_4 H29A_4 0.98 . ?
C29_4 H29B_4 0.98 . ?
C29_4 H29C_4 0.98 . ?
C30_4 H30A_4 0.98 . ?
C30_4 H30B_4 0.98 . ?
C30_4 H30C_4 0.98 . ?
C31_4 H31A_4 0.98 . ?
C31_4 H31B_4 0.98 . ?
C31_4 H31C_4 0.98 . ?
C32_4 C33_4 1.490(6) . ?
C32_4 C33B_4 1.66(5) . ?
C32_4 H32A_4 0.99 . ?
C32_4 H32B_4 0.99 . ?
C32_4 H32C_4 0.99 . ?
C32_4 H32D_4 0.99 . ?
C33_4 H33A_4 0.98 . ?
C33_4 H33B_4 0.98 . ?
C33_4 H33C_4 0.98 . ?
C33B_4 H33D_4 0.98 . ?
C33B_4 H33E_4 0.98 . ?
C33B_4 H33F_4 0.98 . ?
C34_4 C35_4 1.512(9) . ?
C34_4 H34A_4 0.99 . ?
C34_4 H34B_4 0.99 . ?
C35_4 H35A_4 0.98 . ?
C35_4 H35B_4 0.98 . ?
C35_4 H35C_4 0.98 . ?
C34B_4 C35B_4 1.42(3) . ?
C34B_4 H34C_4 0.99 . ?
C34B_4 H34D_4 0.99 . ?
C35B_4 H35D_4 0.98 . ?
C35B_4 H35E_4 0.98 . ?
C35B_4 H35F_4 0.98 . ?
C36_4 C37_4 1.521(6) . ?
C36_4 H36A_4 0.99 . ?
C36_4 H36B_4 0.99 . ?
C37_4 H37A_4 0.98 . ?
C37_4 H37B_4 0.98 . ?
C37_4 H37C_4 0.98 . ?
C38_4 C39_4 1.523(5) . ?
C38_4 H38A_4 0.99 . ?
C38_4 H38B_4 0.99 . ?
C39_4 H39A_4 0.98 . ?
C39_4 H39B_4 0.98 . ?
C39_4 H39C_4 0.98 . ?
C40_4 C42_4 1.531(5) . ?
C40_4 C43_4 1.537(5) . ?
C40_4 C41_4 1.540(5) . ?
C41_4 H41A_4 0.98 . ?
C41_4 H41B_4 0.98 . ?
C41_4 H41C_4 0.98 . ?
C42_4 H42A_4 0.98 . ?
C42_4 H42B_4 0.98 . ?
C42_4 H42C_4 0.98 . ?
C43_4 H43A_4 0.98 . ?
C43_4 H43B_4 0.98 . ?
C43_4 H43C_4 0.98 . ?
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
Zn1_1 O1_1 C1_1 C2_1 -174.6(2) . . . . ?
Zn1_1 O1_1 C1_1 C6_1 5.8(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 -176.8(3) . . . . ?
C6_1 C1_1 C2_1 C3_1 2.7(5) . . . . ?
O1_1 C1_1 C2_1 C28_1 3.0(5) . . . . ?
C6_1 C1_1 C2_1 C28_1 -177.4(3) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.6(5) . . . . ?
C28_1 C2_1 C3_1 C4_1 179.5(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.4(5) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.3(5) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.6(3) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.8(5) . . . . ?
O1_1 C1_1 C6_1 C5_1 176.7(3) . . . . ?
C2_1 C1_1 C6_1 C5_1 -2.9(4) . . . . ?
O1_1 C1_1 C6_1 C7_1 -5.0(5) . . . . ?
C2_1 C1_1 C6_1 C7_1 175.4(3) . . . . ?
C5_1 C6_1 C7_1 N1_1 179.0(3) . . . . ?
C1_1 C6_1 C7_1 N1_1 0.6(5) . . . . ?
C6_1 C7_1 N1_1 C8_1 179.7(3) . . . . ?
C6_1 C7_1 N1_1 Zn1_1 2.4(4) . . . . ?
C7_1 N1_1 C8_1 C13_1 109.7(3) . . . . ?
Zn1_1 N1_1 C8_1 C13_1 -73.2(3) . . . . ?
C7_1 N1_1 C8_1 C9_1 -71.1(3) . . . . ?
Zn1_1 N1_1 C8_1 C9_1 106.0(3) . . . . ?
C13_1 C8_1 C9_1 C10_1 -2.6(4) . . . . ?
N1_1 C8_1 C9_1 C10_1 178.3(3) . . . . ?
C13_1 C8_1 C9_1 C32_1 175.0(3) . . . . ?
N1_1 C8_1 C9_1 C32_1 -4.1(4) . . . . ?
C8_1 C9_1 C10_1 C11_1 1.3(4) . . . . ?
C32_1 C9_1 C10_1 C11_1 -176.4(3) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.6(4) . . . . ?
C9_1 C10_1 C11_1 C14_1 -179.8(3) . . . . ?
C10_1 C11_1 C12_1 C13_1 -1.4(4) . . . . ?
C14_1 C11_1 C12_1 C13_1 179.0(3) . . . . ?
C9_1 C8_1 C13_1 C12_1 1.9(4) . . . . ?
N1_1 C8_1 C13_1 C12_1 -179.0(2) . . . . ?
C9_1 C8_1 C13_1 C34_1 179.9(3) . . . . ?
N1_1 C8_1 C13_1 C34_1 -0.9(4) . . . . ?
C11_1 C12_1 C13_1 C8_1 0.1(4) . . . . ?
C11_1 C12_1 C13_1 C34_1 -178.0(3) . . . . ?
C10_1 C11_1 C14_1 C15_1 -55.9(4) . . . . ?
C12_1 C11_1 C14_1 C15_1 123.7(3) . . . . ?
C11_1 C14_1 C15_1 C16_1 145.2(3) . . . . ?
C11_1 C14_1 C15_1 C20_1 -37.4(4) . . . . ?
C20_1 C15_1 C16_1 C17_1 0.1(4) . . . . ?
C14_1 C15_1 C16_1 C17_1 177.6(3) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.2(4) . . . . ?
C15_1 C16_1 C17_1 C36_1 -179.1(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 0.5(4) . . . . ?
C36_1 C17_1 C18_1 C19_1 179.3(3) . . . . ?
C16_1 C17_1 C18_1 N2_1 177.9(3) . . . . ?
C36_1 C17_1 C18_1 N2_1 -3.3(4) . . . . ?
C17_1 C18_1 C19_1 C20_1 -0.5(4) . . . . ?
N2_1 C18_1 C19_1 C20_1 -178.0(3) . . . . ?
C17_1 C18_1 C19_1 C38_1 177.4(3) . . . . ?
N2_1 C18_1 C19_1 C38_1 -0.1(4) . . . . ?
C17_1 C18_1 N2_1 C21_1 121.6(3) . . . . ?
C19_1 C18_1 N2_1 C21_1 -60.9(4) . . . . ?
C17_1 C18_1 N2_1 Zn1_2 -64.0(3) . . . . ?
C19_1 C18_1 N2_1 Zn1_2 113.5(3) . . . . ?
C18_1 C19_1 C20_1 C15_1 0.4(5) . . . . ?
C38_1 C19_1 C20_1 C15_1 -177.7(3) . . . . ?
C16_1 C15_1 C20_1 C19_1 -0.1(5) . . . . ?
C14_1 C15_1 C20_1 C19_1 -177.6(3) . . . . ?
C18_1 N2_1 C21_1 C22_1 167.4(3) . . . . ?
Zn1_2 N2_1 C21_1 C22_1 -7.4(4) . . . . ?
N2_1 C21_1 C22_1 C27_1 -177.3(3) . . . . ?
N2_1 C21_1 C22_1 C23_1 -1.6(5) . . . . ?
C27_1 C22_1 C23_1 O2_1 178.5(3) . . . . ?
C21_1 C22_1 C23_1 O2_1 3.1(5) . . . . ?
C27_1 C22_1 C23_1 C24_1 -1.4(5) . . . . ?
C21_1 C22_1 C23_1 C24_1 -176.8(3) . . . . ?
C22_1 C23_1 O2_1 Zn1_2 5.7(5) . . . . ?
C24_1 C23_1 O2_1 Zn1_2 -174.4(2) . . . . ?
O2_1 C23_1 C24_1 C25_1 -178.2(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 1.7(5) . . . . ?
O2_1 C23_1 C24_1 C40_1 1.8(5) . . . . ?
C22_1 C23_1 C24_1 C40_1 -178.3(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.2(6) . . . . ?
C40_1 C24_1 C25_1 C26_1 179.8(4) . . . . ?
C24_1 C25_1 C26_1 C27_1 -1.6(7) . . . . ?
C25_1 C26_1 C27_1 C22_1 1.8(6) . . . . ?
C23_1 C22_1 C27_1 C26_1 -0.4(5) . . . . ?
C21_1 C22_1 C27_1 C26_1 175.5(3) . . . . ?
C3_1 C2_1 C28_1 C30_1 -2.6(5) . . . . ?
C1_1 C2_1 C28_1 C30_1 177.5(3) . . . . ?
C3_1 C2_1 C28_1 C29_1 -122.3(4) . . . . ?
C1_1 C2_1 C28_1 C29_1 57.8(4) . . . . ?
C3_1 C2_1 C28_1 C31_1 116.7(4) . . . . ?
C1_1 C2_1 C28_1 C31_1 -63.1(4) . . . . ?
C10_1 C9_1 C32_1 C33_1 -74.6(4) . . . . ?
C8_1 C9_1 C32_1 C33_1 107.9(3) . . . . ?
C8_1 C13_1 C34_1 C35_1 -87.5(4) . . . . ?
C12_1 C13_1 C34_1 C35_1 90.5(4) . . . . ?
C18_1 C17_1 C36_1 C37_1 114.6(3) . . . . ?
C16_1 C17_1 C36_1 C37_1 -66.6(4) . . . . ?
C20_1 C19_1 C38_1 C39_1 112.0(3) . . . . ?
C18_1 C19_1 C38_1 C39_1 -66.0(4) . . . . ?
C25_1 C24_1 C40_1 C41_1 119.3(4) . . . . ?
C23_1 C24_1 C40_1 C41_1 -60.7(4) . . . . ?
C25_1 C24_1 C40_1 C43_1 0.3(5) . . . . ?
C23_1 C24_1 C40_1 C43_1 -179.7(3) . . . . ?
C25_1 C24_1 C40_1 C42_1 -117.5(4) . . . . ?
C23_1 C24_1 C40_1 C42_1 62.4(5) . . . . ?
Zn1_1 O1_2 C1_2 C6_2 20.5(4) . . . . ?
Zn1_1 O1_2 C1_2 C2_2 -160.3(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 -176.0(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 3.2(5) . . . . ?
O1_2 C1_2 C2_2 C28_2 6.3(5) . . . . ?
C6_2 C1_2 C2_2 C28_2 -174.4(3) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.9(6) . . . . ?
C28_2 C2_2 C3_2 C4_2 176.7(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.7(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 2.0(7) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.4(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 178.5(4) . . . . ?
O1_2 C1_2 C6_2 C5_2 176.2(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -3.0(5) . . . . ?
O1_2 C1_2 C6_2 C7_2 -1.8(5) . . . . ?
C2_2 C1_2 C6_2 C7_2 179.0(3) . . . . ?
C5_2 C6_2 C7_2 N1_2 176.8(4) . . . . ?
C1_2 C6_2 C7_2 N1_2 -5.1(6) . . . . ?
C6_2 C7_2 N1_2 C8_2 171.4(3) . . . . ?
C6_2 C7_2 N1_2 Zn1_1 -6.5(5) . . . . ?
C7_2 N1_2 C8_2 C9_2 115.9(3) . . . . ?
Zn1_1 N1_2 C8_2 C9_2 -66.4(4) . . . . ?
C7_2 N1_2 C8_2 C13_2 -65.2(4) . . . . ?
Zn1_1 N1_2 C8_2 C13_2 112.5(3) . . . . ?
C13_2 C8_2 C9_2 C10_2 2.5(5) . . . . ?
N1_2 C8_2 C9_2 C10_2 -178.7(3) . . . . ?
C13_2 C8_2 C9_2 C32_2 -179.7(3) . . . . ?
N1_2 C8_2 C9_2 C32_2 -0.9(5) . . . . ?
C8_2 C9_2 C10_2 C11_2 -0.1(5) . . . . ?
C32_2 C9_2 C10_2 C11_2 -178.0(3) . . . . ?
C9_2 C10_2 C11_2 C12_2 -1.6(5) . . . . ?
C9_2 C10_2 C11_2 C14_2 176.6(3) . . . . ?
C10_2 C11_2 C12_2 C13_2 1.0(5) . . . . ?
C14_2 C11_2 C12_2 C13_2 -177.2(3) . . . . ?
C11_2 C12_2 C13_2 C8_2 1.2(4) . . . . ?
C11_2 C12_2 C13_2 C34_2 -177.9(3) . . . . ?
C9_2 C8_2 C13_2 C12_2 -2.9(4) . . . . ?
N1_2 C8_2 C13_2 C12_2 178.1(3) . . . . ?
C9_2 C8_2 C13_2 C34_2 176.1(3) . . . . ?
N1_2 C8_2 C13_2 C34_2 -2.8(4) . . . . ?
C10_2 C11_2 C14_2 C15_2 141.1(3) . . . . ?
C12_2 C11_2 C14_2 C15_2 -40.7(4) . . . . ?
C11_2 C14_2 C15_2 C16_2 131.3(3) . . . . ?
C11_2 C14_2 C15_2 C20_2 -47.9(4) . . . . ?
C20_2 C15_2 C16_2 C17_2 -1.3(6) . . . . ?
C14_2 C15_2 C16_2 C17_2 179.5(4) . . . . ?
C15_2 C16_2 C17_2 C18_2 -0.3(6) . . . . ?
C15_2 C16_2 C17_2 C38B_2 -164.5(6) . . . . ?
C15_2 C16_2 C17_2 C38_2 165.2(6) . . . . ?
C16_2 C17_2 C18_2 C19_2 2.7(6) . . . . ?
C38B_2 C17_2 C18_2 C19_2 167.3(5) . . . . ?
C38_2 C17_2 C18_2 C19_2 -161.8(6) . . . . ?
C16_2 C17_2 C18_2 N2_2 -179.1(3) . . . . ?
C38B_2 C17_2 C18_2 N2_2 -14.4(7) . . . . ?
C38_2 C17_2 C18_2 N2_2 16.5(7) . . . . ?
C17_2 C18_2 C19_2 C20_2 -3.5(5) . . . . ?
N2_2 C18_2 C19_2 C20_2 178.3(3) . . . . ?
C17_2 C18_2 C19_2 C36_2 173.4(3) . . . . ?
N2_2 C18_2 C19_2 C36_2 -4.8(5) . . . . ?
C17_2 C18_2 N2_2 C21_2 103.2(4) . . . . ?
C19_2 C18_2 N2_2 C21_2 -78.5(4) . . . . ?
C17_2 C18_2 N2_2 Zn1_2 -78.3(4) . . . . ?
C19_2 C18_2 N2_2 Zn1_2 100.0(3) . . . . ?
C16_2 C15_2 C20_2 C19_2 0.4(5) . . . . ?
C14_2 C15_2 C20_2 C19_2 179.7(3) . . . . ?
C18_2 C19_2 C20_2 C15_2 1.9(5) . . . . ?
C36_2 C19_2 C20_2 C15_2 -175.1(3) . . . . ?
C18_2 N2_2 C21_2 C22_2 178.9(3) . . . . ?
Zn1_2 N2_2 C21_2 C22_2 0.3(5) . . . . ?
N2_2 C21_2 C22_2 C27_2 179.7(3) . . . . ?
N2_2 C21_2 C22_2 C23_2 0.8(6) . . . . ?
C27_2 C22_2 C23_2 O2_2 178.5(3) . . . . ?
C21_2 C22_2 C23_2 O2_2 -2.6(5) . . . . ?
C27_2 C22_2 C23_2 C24_2 -2.3(4) . . . . ?
C21_2 C22_2 C23_2 C24_2 176.7(3) . . . . ?
C22_2 C23_2 O2_2 Zn1_2 3.1(4) . . . . ?
C24_2 C23_2 O2_2 Zn1_2 -176.1(2) . . . . ?
O2_2 C23_2 C24_2 C25_2 -178.8(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 2.0(4) . . . . ?
O2_2 C23_2 C24_2 C40_2 1.7(4) . . . . ?
C22_2 C23_2 C24_2 C40_2 -177.5(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 -0.5(5) . . . . ?
C40_2 C24_2 C25_2 C26_2 179.0(3) . . . . ?
C24_2 C25_2 C26_2 C27_2 -0.8(5) . . . . ?
C25_2 C26_2 C27_2 C22_2 0.5(5) . . . . ?
C21_2 C22_2 C27_2 C26_2 -178.0(3) . . . . ?
C23_2 C22_2 C27_2 C26_2 1.1(5) . . . . ?
C3_2 C2_2 C28_2 C29_2 118.4(4) . . . . ?
C1_2 C2_2 C28_2 C29_2 -64.1(4) . . . . ?
C3_2 C2_2 C28_2 C31_2 -119.6(4) . . . . ?
C1_2 C2_2 C28_2 C31_2 58.0(4) . . . . ?
C3_2 C2_2 C28_2 C30_2 -1.3(5) . . . . ?
C1_2 C2_2 C28_2 C30_2 176.3(3) . . . . ?
C8_2 C9_2 C32_2 C33B_2 123.4(6) . . . . ?
C10_2 C9_2 C32_2 C33B_2 -58.8(7) . . . . ?
C8_2 C9_2 C32_2 C33_2 -81.7(5) . . . . ?
C10_2 C9_2 C32_2 C33_2 96.0(5) . . . . ?
C12_2 C13_2 C34_2 C35_2 112.4(3) . . . . ?
C8_2 C13_2 C34_2 C35_2 -66.7(4) . . . . ?
C20_2 C19_2 C36_2 C37_2 -71.5(4) . . . . ?
C18_2 C19_2 C36_2 C37_2 111.6(4) . . . . ?
C18_2 C17_2 C38B_2 C39B_2 -82.6(14) . . . . ?
C16_2 C17_2 C38B_2 C39B_2 81.5(15) . . . . ?
C18_2 C17_2 C38_2 C39_2 -112.8(10) . . . . ?
C16_2 C17_2 C38_2 C39_2 82.6(11) . . . . ?
C25_2 C24_2 C40_2 C42_2 -119.2(3) . . . . ?
C23_2 C24_2 C40_2 C42_2 60.3(4) . . . . ?
C25_2 C24_2 C40_2 C43_2 118.8(3) . . . . ?
C23_2 C24_2 C40_2 C43_2 -61.7(4) . . . . ?
C25_2 C24_2 C40_2 C41_2 0.0(4) . . . . ?
C23_2 C24_2 C40_2 C41_2 179.5(3) . . . . ?
Zn1_3 O1_3 C1_3 C6_3 -20.8(4) . . . . ?
Zn1_3 O1_3 C1_3 C2_3 159.7(2) . . . . ?
O1_3 C1_3 C2_3 C3_3 179.5(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.1(4) . . . . ?
O1_3 C1_3 C2_3 C28_3 -2.4(4) . . . . ?
C6_3 C1_3 C2_3 C28_3 178.0(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.5(5) . . . . ?
C28_3 C2_3 C3_3 C4_3 -177.6(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.4(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.8(6) . . . . ?
C4_3 C5_3 C6_3 C1_3 -1.4(5) . . . . ?
C4_3 C5_3 C6_3 C7_3 -178.9(3) . . . . ?
O1_3 C1_3 C6_3 C5_3 -179.0(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.5(4) . . . . ?
O1_3 C1_3 C6_3 C7_3 -1.7(5) . . . . ?
C2_3 C1_3 C6_3 C7_3 177.8(3) . . . . ?
C5_3 C6_3 C7_3 N1_3 -171.7(3) . . . . ?
C1_3 C6_3 C7_3 N1_3 10.9(5) . . . . ?
C6_3 C7_3 N1_3 C8_3 -174.7(3) . . . . ?
C6_3 C7_3 N1_3 Zn1_3 3.1(4) . . . . ?
C7_3 N1_3 C8_3 C9_3 76.3(4) . . . . ?
Zn1_3 N1_3 C8_3 C9_3 -101.4(3) . . . . ?
C7_3 N1_3 C8_3 C13_3 -106.9(3) . . . . ?
Zn1_3 N1_3 C8_3 C13_3 75.4(3) . . . . ?
C13_3 C8_3 C9_3 C10_3 5.8(5) . . . . ?
N1_3 C8_3 C9_3 C10_3 -177.4(3) . . . . ?
C13_3 C8_3 C9_3 C32_3 -174.2(3) . . . . ?
N1_3 C8_3 C9_3 C32_3 2.6(5) . . . . ?
C8_3 C9_3 C10_3 C11_3 -1.0(5) . . . . ?
C32_3 C9_3 C10_3 C11_3 178.9(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 -3.7(5) . . . . ?
C9_3 C10_3 C11_3 C14_3 173.6(3) . . . . ?
C10_3 C11_3 C12_3 C13_3 4.0(5) . . . . ?
C14_3 C11_3 C12_3 C13_3 -173.4(3) . . . . ?
C11_3 C12_3 C13_3 C8_3 0.5(5) . . . . ?
C11_3 C12_3 C13_3 C34_3 179.1(3) . . . . ?
C9_3 C8_3 C13_3 C12_3 -5.5(5) . . . . ?
N1_3 C8_3 C13_3 C12_3 177.7(3) . . . . ?
C9_3 C8_3 C13_3 C34_3 175.9(3) . . . . ?
N1_3 C8_3 C13_3 C34_3 -0.9(4) . . . . ?
C12_3 C11_3 C14_3 C15_3 -149.9(3) . . . . ?
C10_3 C11_3 C14_3 C15_3 32.9(5) . . . . ?
C11_3 C14_3 C15_3 C20_3 55.8(5) . . . . ?
C11_3 C14_3 C15_3 C16_3 -126.6(4) . . . . ?
C20_3 C15_3 C16_3 C17_3 3.8(5) . . . . ?
C14_3 C15_3 C16_3 C17_3 -173.9(3) . . . . ?
C15_3 C16_3 C17_3 C18_3 0.6(5) . . . . ?
C15_3 C16_3 C17_3 C36_3 179.0(3) . . . . ?
C16_3 C17_3 C18_3 C19_3 -5.8(5) . . . . ?
C36_3 C17_3 C18_3 C19_3 175.8(3) . . . . ?
C16_3 C17_3 C18_3 N2_3 173.7(3) . . . . ?
C36_3 C17_3 C18_3 N2_3 -4.8(4) . . . . ?
C17_3 C18_3 C19_3 C20_3 6.3(5) . . . . ?
N2_3 C18_3 C19_3 C20_3 -173.2(3) . . . . ?
C17_3 C18_3 C19_3 C38_3 -173.9(4) . . . . ?
N2_3 C18_3 C19_3 C38_3 6.6(5) . . . . ?
C19_3 C18_3 N2_3 C21_3 67.7(4) . . . . ?
C17_3 C18_3 N2_3 C21_3 -111.8(3) . . . . ?
C19_3 C18_3 N2_3 Zn1_4 -109.3(3) . . . . ?
C17_3 C18_3 N2_3 Zn1_4 71.2(3) . . . . ?
C16_3 C15_3 C20_3 C19_3 -3.2(6) . . . . ?
C14_3 C15_3 C20_3 C19_3 174.5(4) . . . . ?
C18_3 C19_3 C20_3 C15_3 -1.7(6) . . . . ?
C38_3 C19_3 C20_3 C15_3 178.5(4) . . . . ?
C18_3 N2_3 C21_3 C22_3 -177.4(3) . . . . ?
Zn1_4 N2_3 C21_3 C22_3 -0.2(4) . . . . ?
N2_3 C21_3 C22_3 C27_3 -176.3(3) . . . . ?
N2_3 C21_3 C22_3 C23_3 4.2(5) . . . . ?
C27_3 C22_3 C23_3 O2_3 -176.5(3) . . . . ?
C21_3 C22_3 C23_3 O2_3 3.0(5) . . . . ?
C27_3 C22_3 C23_3 C24_3 3.6(4) . . . . ?
C21_3 C22_3 C23_3 C24_3 -176.9(3) . . . . ?
C22_3 C23_3 O2_3 Zn1_4 -13.4(4) . . . . ?
C24_3 C23_3 O2_3 Zn1_4 166.5(2) . . . . ?
O2_3 C23_3 C24_3 C25_3 176.4(3) . . . . ?
C22_3 C23_3 C24_3 C25_3 -3.8(4) . . . . ?
O2_3 C23_3 C24_3 C40_3 -4.3(4) . . . . ?
C22_3 C23_3 C24_3 C40_3 175.5(3) . . . . ?
C23_3 C24_3 C25_3 C26_3 1.8(5) . . . . ?
C40_3 C24_3 C25_3 C26_3 -177.5(3) . . . . ?
C24_3 C25_3 C26_3 C27_3 0.5(5) . . . . ?
C25_3 C26_3 C27_3 C22_3 -0.7(5) . . . . ?
C21_3 C22_3 C27_3 C26_3 179.1(3) . . . . ?
C23_3 C22_3 C27_3 C26_3 -1.4(5) . . . . ?
C3_3 C2_3 C28_3 C29_3 -119.1(3) . . . . ?
C1_3 C2_3 C28_3 C29_3 62.9(4) . . . . ?
C3_3 C2_3 C28_3 C31_3 0.4(4) . . . . ?
C1_3 C2_3 C28_3 C31_3 -177.6(3) . . . . ?
C3_3 C2_3 C28_3 C30_3 119.9(3) . . . . ?
C1_3 C2_3 C28_3 C30_3 -58.2(4) . . . . ?
C8_3 C9_3 C32_3 C33_3 -102.2(4) . . . . ?
C10_3 C9_3 C32_3 C33_3 77.8(4) . . . . ?
C12_3 C13_3 C34_3 C35_3 -99.7(4) . . . . ?
C8_3 C13_3 C34_3 C35_3 78.8(4) . . . . ?
C16_3 C17_3 C36_3 C37_3 -7.4(5) . . . . ?
C18_3 C17_3 C36_3 C37_3 171.0(3) . . . . ?
C18_3 C19_3 C38_3 C39_3 -118.5(5) . . . . ?
C20_3 C19_3 C38_3 C39_3 61.3(6) . . . . ?
C18_3 C19_3 C38_3 C39B_3 -169.1(7) . . . . ?
C20_3 C19_3 C38_3 C39B_3 10.7(8) . . . . ?
C25_3 C24_3 C40_3 C41_3 3.5(4) . . . . ?
C23_3 C24_3 C40_3 C41_3 -175.8(3) . . . . ?
C25_3 C24_3 C40_3 C43_3 122.4(3) . . . . ?
C23_3 C24_3 C40_3 C43_3 -56.9(4) . . . . ?
C25_3 C24_3 C40_3 C42_3 -116.2(3) . . . . ?
C23_3 C24_3 C40_3 C42_3 64.6(4) . . . . ?
Zn1_3 O1_4 C1_4 C6_4 -5.2(4) . . . . ?
Zn1_3 O1_4 C1_4 C2_4 173.7(2) . . . . ?
O1_4 C1_4 C2_4 C3_4 178.5(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2.6(4) . . . . ?
O1_4 C1_4 C2_4 C28_4 -2.0(4) . . . . ?
C6_4 C1_4 C2_4 C28_4 176.9(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 0.7(5) . . . . ?
C28_4 C2_4 C3_4 C4_4 -178.8(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 1.0(5) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.8(6) . . . . ?
C4_4 C5_4 C6_4 C1_4 -1.1(5) . . . . ?
C4_4 C5_4 C6_4 C7_4 178.5(3) . . . . ?
O1_4 C1_4 C6_4 C5_4 -178.3(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 2.8(5) . . . . ?
O1_4 C1_4 C6_4 C7_4 2.1(5) . . . . ?
C2_4 C1_4 C6_4 C7_4 -176.8(3) . . . . ?
C5_4 C6_4 C7_4 N1_4 179.7(3) . . . . ?
C1_4 C6_4 C7_4 N1_4 -0.7(6) . . . . ?
C6_4 C7_4 N1_4 C8_4 -174.9(3) . . . . ?
C6_4 C7_4 N1_4 Zn1_3 2.2(5) . . . . ?
C7_4 N1_4 C8_4 C9_4 -121.4(4) . . . . ?
Zn1_3 N1_4 C8_4 C9_4 61.7(4) . . . . ?
C7_4 N1_4 C8_4 C13_4 67.8(5) . . . . ?
Zn1_3 N1_4 C8_4 C13_4 -109.1(4) . . . . ?
C7_4 N1_4 C8_4 C13B_4 30.7(7) . . . . ?
Zn1_3 N1_4 C8_4 C13B_4 -146.2(6) . . . . ?
C13_4 C8_4 C9_4 C10_4 -13.9(6) . . . . ?
N1_4 C8_4 C9_4 C10_4 175.5(3) . . . . ?
C13B_4 C8_4 C9_4 C10_4 22.9(7) . . . . ?
C13_4 C8_4 C9_4 C32_4 166.4(4) . . . . ?
N1_4 C8_4 C9_4 C32_4 -4.2(5) . . . . ?
C13B_4 C8_4 C9_4 C32_4 -156.9(6) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.5(5) . . . . ?
C32_4 C9_4 C10_4 C11_4 179.2(4) . . . . ?
C9_4 C10_4 C11_4 C12_4 13.0(6) . . . . ?
C9_4 C10_4 C11_4 C12B_4 -26.2(8) . . . . ?
C9_4 C10_4 C11_4 C14_4 -174.0(3) . . . . ?
C10_4 C11_4 C12_4 C13_4 -12.1(7) . . . . ?
C14_4 C11_4 C12_4 C13_4 174.8(4) . . . . ?
C11_4 C12_4 C13_4 C8_4 -1.4(8) . . . . ?
C11_4 C12_4 C13_4 C34_4 -179.1(6) . . . . ?
C9_4 C8_4 C13_4 C12_4 14.6(7) . . . . ?
N1_4 C8_4 C13_4 C12_4 -174.7(4) . . . . ?
C9_4 C8_4 C13_4 C34_4 -167.8(5) . . . . ?
N1_4 C8_4 C13_4 C34_4 2.9(8) . . . . ?
C10_4 C11_4 C12B_4 C13B_4 27.4(13) . . . . ?
C14_4 C11_4 C12B_4 C13B_4 178.4(8) . . . . ?
C11_4 C12B_4 C13B_4 C34B_4 155.9(11) . . . . ?
C11_4 C12B_4 C13B_4 C8_4 -4.6(15) . . . . ?
C9_4 C8_4 C13B_4 C12B_4 -20.2(13) . . . . ?
N1_4 C8_4 C13B_4 C12B_4 -173.5(8) . . . . ?
C9_4 C8_4 C13B_4 C34B_4 -180.0(8) . . . . ?
N1_4 C8_4 C13B_4 C34B_4 26.7(13) . . . . ?
C10_4 C11_4 C14_4 C15_4 -114.1(4) . . . . ?
C12_4 C11_4 C14_4 C15_4 58.5(6) . . . . ?
C12B_4 C11_4 C14_4 C15_4 96.0(7) . . . . ?
C11_4 C14_4 C15_4 C16_4 22.2(5) . . . . ?
C11_4 C14_4 C15_4 C20_4 -159.4(3) . . . . ?
C20_4 C15_4 C16_4 C17_4 -1.5(5) . . . . ?
C14_4 C15_4 C16_4 C17_4 176.8(3) . . . . ?
C15_4 C16_4 C17_4 C18_4 -0.7(5) . . . . ?
C15_4 C16_4 C17_4 C36_4 177.7(3) . . . . ?
C16_4 C17_4 C18_4 C19_4 2.7(5) . . . . ?
C36_4 C17_4 C18_4 C19_4 -175.6(3) . . . . ?
C16_4 C17_4 C18_4 N2_4 -179.2(3) . . . . ?
C36_4 C17_4 C18_4 N2_4 2.5(5) . . . . ?
C17_4 C18_4 C19_4 C20_4 -2.5(5) . . . . ?
N2_4 C18_4 C19_4 C20_4 179.5(3) . . . . ?
C17_4 C18_4 C19_4 C38_4 179.3(3) . . . . ?
N2_4 C18_4 C19_4 C38_4 1.3(5) . . . . ?
C19_4 C18_4 N2_4 C21_4 -108.4(4) . . . . ?
C17_4 C18_4 N2_4 C21_4 73.5(4) . . . . ?
C19_4 C18_4 N2_4 Zn1_4 77.5(4) . . . . ?
C17_4 C18_4 N2_4 Zn1_4 -100.6(3) . . . . ?
C18_4 C19_4 C20_4 C15_4 0.2(5) . . . . ?
C38_4 C19_4 C20_4 C15_4 178.4(3) . . . . ?
C16_4 C15_4 C20_4 C19_4 1.8(5) . . . . ?
C14_4 C15_4 C20_4 C19_4 -176.6(3) . . . . ?
C18_4 N2_4 C21_4 C22_4 -173.9(3) . . . . ?
Zn1_4 N2_4 C21_4 C22_4 0.3(5) . . . . ?
N2_4 C21_4 C22_4 C27_4 -173.6(4) . . . . ?
N2_4 C21_4 C22_4 C23_4 7.7(6) . . . . ?
C21_4 C22_4 C23_4 O2_4 1.9(5) . . . . ?
C27_4 C22_4 C23_4 O2_4 -176.8(3) . . . . ?
C21_4 C22_4 C23_4 C24_4 -179.3(3) . . . . ?
C27_4 C22_4 C23_4 C24_4 2.0(5) . . . . ?
C24_4 C23_4 O2_4 Zn1_4 162.6(2) . . . . ?
C22_4 C23_4 O2_4 Zn1_4 -18.6(4) . . . . ?
O2_4 C23_4 C24_4 C25_4 177.5(3) . . . . ?
C22_4 C23_4 C24_4 C25_4 -1.4(5) . . . . ?
O2_4 C23_4 C24_4 C40_4 -2.3(5) . . . . ?
C22_4 C23_4 C24_4 C40_4 178.9(3) . . . . ?
C23_4 C24_4 C25_4 C26_4 -0.1(5) . . . . ?
C40_4 C24_4 C25_4 C26_4 179.6(3) . . . . ?
C24_4 C25_4 C26_4 C27_4 1.0(6) . . . . ?
C25_4 C26_4 C27_4 C22_4 -0.3(6) . . . . ?
C21_4 C22_4 C27_4 C26_4 -180.0(4) . . . . ?
C23_4 C22_4 C27_4 C26_4 -1.2(6) . . . . ?
C3_4 C2_4 C28_4 C31_4 -118.4(3) . . . . ?
C1_4 C2_4 C28_4 C31_4 62.1(4) . . . . ?
C3_4 C2_4 C28_4 C29_4 0.7(4) . . . . ?
C1_4 C2_4 C28_4 C29_4 -178.7(3) . . . . ?
C3_4 C2_4 C28_4 C30_4 119.7(3) . . . . ?
C1_4 C2_4 C28_4 C30_4 -59.8(4) . . . . ?
C10_4 C9_4 C32_4 C33_4 -0.9(6) . . . . ?
C8_4 C9_4 C32_4 C33_4 178.8(5) . . . . ?
C10_4 C9_4 C32_4 C33B_4 -74.1(16) . . . . ?
C8_4 C9_4 C32_4 C33B_4 105.6(15) . . . . ?
C12_4 C13_4 C34_4 C35_4 62.6(7) . . . . ?
C8_4 C13_4 C34_4 C35_4 -115.0(6) . . . . ?
C12B_4 C13B_4 C34B_4 C35B_4 -101.9(17) . . . . ?
C8_4 C13B_4 C34B_4 C35B_4 58.2(17) . . . . ?
C16_4 C17_4 C36_4 C37_4 75.9(4) . . . . ?
C18_4 C17_4 C36_4 C37_4 -105.8(4) . . . . ?
C20_4 C19_4 C38_4 C39_4 -93.8(4) . . . . ?
C18_4 C19_4 C38_4 C39_4 84.4(4) . . . . ?
C25_4 C24_4 C40_4 C42_4 125.2(3) . . . . ?
C23_4 C24_4 C40_4 C42_4 -55.0(4) . . . . ?
C25_4 C24_4 C40_4 C43_4 4.7(4) . . . . ?
C23_4 C24_4 C40_4 C43_4 -175.5(3) . . . . ?
C25_4 C24_4 C40_4 C41_4 -114.2(4) . . . . ?
C23_4 C24_4 C40_4 C41_4 65.6(4) . . . . ?
