#------------------------------------------------------------------------------
#$Date: 2020-06-12 02:28:03 +0300 (Fri, 12 Jun 2020) $
#$Revision: 253112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038493.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_4038493
loop_
_publ_author_name
'Husain, Ali'
'Ganesan, Asaithampi'
'Ghazal, Basma'
'Makhseed, Saad'
_publ_section_title
;
 Multivalent Allyl-Substituted Macrocycles as Non-Aggregating Building
 Blocks.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00859
_journal_year                    2020
_chemical_formula_sum            'C147 H132 N16 O27 Zn'
_chemical_formula_weight         2620.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.850(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.940(11)
_cell_length_b                   28.050(13)
_cell_length_c                   23.991(11)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      3.02
_cell_volume                     13973(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            102734
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.860
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1798
_refine_ls_number_reflns         24158
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3375
_refine_ls_wR_factor_ref         0.3647
_reflns_number_gt                14696
_reflns_number_total             24158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0c00859_si_004.cif
_cod_data_source_block           shelxl
_cod_database_code               4038493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43813(4) 0.26044(3) 0.30890(4) 0.0479(2) Uani 1 1 d D . .
C75 C 0.7671(4) 0.3989(3) 0.6411(4) 0.073(2) Uani 1 1 d D . .
C81A C 0.7330(6) 0.4431(6) 0.6484(9) 0.056(3) Uani 0.507(8) 1 d PDU A 1
H81A H 0.7441 0.4482 0.6936 0.068 Uiso 0.507(8) 1 calc PR A 1
H81B H 0.7428 0.4723 0.6317 0.068 Uiso 0.507(8) 1 calc PR A 1
O12A O 0.6682(4) 0.4287(3) 0.6095(5) 0.056(2) Uani 0.507(8) 1 d PDU A 1
C82A C 0.6254(6) 0.4679(5) 0.5901(7) 0.058(3) Uani 0.507(8) 1 d PDU A 1
H82A H 0.6406 0.4922 0.5707 0.070 Uiso 0.507(8) 1 calc PR A 1
H82B H 0.5825 0.4570 0.5561 0.070 Uiso 0.507(8) 1 calc PR A 1
C83A C 0.6184(8) 0.4893(5) 0.6370(7) 0.062(3) Uani 0.507(8) 1 d PDU A 1
C84A C 0.6137(14) 0.5074(7) 0.6847(12) 0.065(5) Uani 0.507(8) 1 d PDU A 1
H84A H 0.6103 0.5206 0.7194 0.078 Uiso 0.507(8) 1 calc PR A 1
C81B C 0.7101(8) 0.4270(4) 0.6419(10) 0.058(3) Uani 0.493(8) 1 d PDU A 2
H81C H 0.6696 0.4249 0.6002 0.069 Uiso 0.493(8) 1 calc PR A 2
H81D H 0.7024 0.4158 0.6767 0.069 Uiso 0.493(8) 1 calc PR A 2
O12B O 0.7367(5) 0.4735(4) 0.6539(6) 0.063(3) Uani 0.493(8) 1 d PDU A 2
C82B C 0.6921(8) 0.5102(5) 0.6295(8) 0.067(3) Uani 0.493(8) 1 d PDU A 2
H82C H 0.7153 0.5400 0.6315 0.081 Uiso 0.493(8) 1 calc PR A 2
H82D H 0.6619 0.5034 0.5836 0.081 Uiso 0.493(8) 1 calc PR A 2
C83B C 0.6568(8) 0.5184(6) 0.6588(8) 0.069(3) Uani 0.493(8) 1 d PDU A 2
C84B C 0.6181(14) 0.5244(8) 0.6819(13) 0.069(5) Uani 0.493(8) 1 d PDU A 2
H84B H 0.5899 0.5287 0.6986 0.083 Uiso 0.493(8) 1 calc PR A 2
C46 C 0.2137(5) 0.5136(4) 0.1622(6) 0.102(3) Uani 1 1 d DU . .
H46A H 0.1869 0.5051 0.1163 0.122 Uiso 0.542(11) 1 calc PR B 1
H46B H 0.2282 0.4835 0.1870 0.122 Uiso 0.542(11) 1 calc PR B 1
H46C H 0.1845 0.5386 0.1621 0.122 Uiso 0.458(11) 1 calc PR B 2
H46D H 0.1933 0.5017 0.1175 0.122 Uiso 0.458(11) 1 calc PR B 2
O5A O 0.1826(6) 0.5342(5) 0.1781(7) 0.093(3) Uani 0.542(11) 1 d PDU B 1
C47A C 0.1331(8) 0.5053(8) 0.1858(10) 0.100(4) Uani 0.542(11) 1 d PDU B 1
H47A H 0.1549 0.4797 0.2179 0.120 Uiso 0.542(11) 1 calc PR B 1
H47B H 0.1101 0.5261 0.2010 0.120 Uiso 0.542(11) 1 calc PR B 1
C48A C 0.0898(9) 0.4855(8) 0.1274(11) 0.099(4) Uani 0.542(11) 1 d PDU B 1
C49A C 0.0636(14) 0.4543(10) 0.0772(13) 0.100(6) Uani 0.542(11) 1 d PDU B 1
H49A H 0.0454 0.4325 0.0422 0.121 Uiso 0.542(11) 1 calc PR B 1
O5B O 0.2083(6) 0.4833(6) 0.1900(8) 0.090(3) Uani 0.458(11) 1 d PDU B 2
C47B C 0.1453(8) 0.4678(10) 0.1818(11) 0.096(4) Uani 0.458(11) 1 d PDU B 2
H47C H 0.1514 0.4377 0.2057 0.115 Uiso 0.458(11) 1 calc PR B 2
H47D H 0.1299 0.4922 0.2009 0.115 Uiso 0.458(11) 1 calc PR B 2
C48B C 0.0993(8) 0.4610(10) 0.1189(10) 0.092(5) Uani 0.458(11) 1 d PDU B 2
C49B C 0.0503(17) 0.4623(13) 0.0574(13) 0.101(7) Uani 0.458(11) 1 d PDU B 2
H49B H 0.0159 0.4633 0.0142 0.121 Uiso 0.458(11) 1 calc PR B 2
O1 O 0.2047(2) 0.41505(18) 0.0158(3) 0.0641(14) Uani 1 1 d . . .
O2 O 0.0493(4) 0.3191(2) -0.0499(5) 0.116(3) Uani 1 1 d . . .
O4 O 0.2733(2) 0.48235(18) 0.0956(3) 0.0759(17) Uani 1 1 d . B .
O6 O 0.4607(3) 0.5193(2) 0.1517(4) 0.102(2) Uani 1 1 d . B .
O7 O 0.6462(2) 0.48767(15) 0.4564(2) 0.0501(11) Uani 1 1 d . A .
O8 O 0.6993(3) 0.43892(19) 0.3800(3) 0.0659(14) Uani 1 1 d . A .
O9 O 0.5719(4) 0.5630(2) 0.4877(3) 0.093(2) Uani 1 1 d . A .
O10 O 0.7268(2) 0.42383(15) 0.5329(2) 0.0501(11) Uani 1 1 d . . .
O11 O 0.8219(3) 0.3074(2) 0.5054(3) 0.0817(17) Uani 1 1 d . . .
O13 O 0.7283(2) 0.10633(16) 0.5478(2) 0.0605(14) Uani 1 1 d . . .
O14 O 0.7604(3) 0.2283(2) 0.6619(3) 0.0867(18) Uani 1 1 d . . .
O16 O 0.6469(2) 0.03848(15) 0.4805(2) 0.0551(12) Uani 1 1 d . . .
O17 O 0.5521(3) -0.0375(2) 0.5619(3) 0.0701(15) Uani 1 1 d . . .
O18 O 0.5854(3) 0.0111(2) 0.2845(3) 0.0750(16) Uani 1 1 d . . .
O19 O 0.2890(2) 0.03396(16) 0.0975(2) 0.0543(12) Uani 1 1 d . . .
O20 O 0.3590(2) 0.0877(2) 0.0417(3) 0.0677(14) Uani 1 1 d . . .
O21 O 0.3428(3) -0.0598(2) 0.2540(3) 0.0854(18) Uani 1 1 d . . .
O22 O 0.2036(2) 0.09818(16) 0.0254(2) 0.0527(12) Uani 1 1 d . . .
O23 O 0.2267(3) 0.1857(2) -0.1053(3) 0.0835(18) Uani 1 1 d . . .
O25 O 0.3881(3) 0.26093(19) 0.3580(3) 0.0720(15) Uani 1 1 d DU . .
H25 H 0.375(3) 0.2354(10) 0.362(3) 0.086 Uiso 1 1 d D . .
N1 N 0.3885(3) 0.30934(19) 0.2401(3) 0.0490(14) Uani 1 1 d . . .
N2 N 0.4468(3) 0.38147(19) 0.2946(3) 0.0495(13) Uani 1 1 d . . .
N3 N 0.5061(3) 0.31160(19) 0.3559(3) 0.0497(14) Uani 1 1 d . A .
N4 N 0.5927(3) 0.26312(18) 0.4355(3) 0.0478(13) Uani 1 1 d . A .
N5 N 0.5071(3) 0.21150(18) 0.3574(3) 0.0462(13) Uani 1 1 d . A .
N6 N 0.4521(3) 0.13950(18) 0.2989(3) 0.0467(13) Uani 1 1 d . . .
N7 N 0.3910(3) 0.20973(19) 0.2413(3) 0.0493(14) Uani 1 1 d . . .
N8 N 0.3100(3) 0.2586(2) 0.1552(3) 0.0560(15) Uani 1 1 d . . .
N9 N 0.2594(3) 0.3547(2) 0.0883(3) 0.0558(15) Uani 1 1 d . . .
N10 N 0.3372(3) 0.4287(2) 0.1753(3) 0.0585(16) Uani 1 1 d . . .
N11 N 0.5677(3) 0.43190(19) 0.3975(3) 0.0477(13) Uani 1 1 d . A .
N12 N 0.6559(3) 0.36086(18) 0.4819(3) 0.0436(12) Uani 1 1 d . . .
N13 N 0.6561(3) 0.1660(2) 0.4899(3) 0.0565(15) Uani 1 1 d . . .
N14 N 0.5689(3) 0.09261(19) 0.4126(3) 0.0480(13) Uani 1 1 d . A .
N15 N 0.3499(3) 0.0894(2) 0.1773(3) 0.0513(14) Uani 1 1 d . . .
N16 N 0.2599(3) 0.1600(2) 0.0948(3) 0.0501(14) Uani 1 1 d . . .
C1 C 0.3354(3) 0.3008(2) 0.1810(4) 0.0538(18) Uani 1 1 d . . .
C2 C 0.3086(3) 0.3458(3) 0.1487(4) 0.0529(17) Uani 1 1 d . . .
C3 C 0.2505(3) 0.3996(3) 0.0742(4) 0.0553(18) Uani 1 1 d . . .
C4 C 0.2892(4) 0.4371(3) 0.1192(4) 0.064(2) Uani 1 1 d . . .
C5 C 0.3475(3) 0.3817(2) 0.1914(4) 0.0512(17) Uani 1 1 d . . .
C6 C 0.3976(3) 0.3581(2) 0.2476(4) 0.0516(17) Uani 1 1 d . . .
C7 C 0.4974(3) 0.3596(2) 0.3439(3) 0.0460(15) Uani 1 1 d . A .
C8 C 0.5547(3) 0.3847(2) 0.3918(3) 0.0447(15) Uani 1 1 d . . .
C9 C 0.6251(3) 0.4425(2) 0.4447(3) 0.0456(15) Uani 1 1 d . . .
C10 C 0.6695(3) 0.4066(2) 0.4877(3) 0.0448(15) Uani 1 1 d . A .
C11 C 0.5961(3) 0.3510(2) 0.4312(3) 0.0455(15) Uani 1 1 d . A .
C12 C 0.5655(3) 0.3044(2) 0.4086(3) 0.0462(15) Uani 1 1 d . . .
C13 C 0.5654(3) 0.2202(2) 0.4109(3) 0.0480(16) Uani 1 1 d . . .
C14 C 0.5972(3) 0.1755(2) 0.4391(3) 0.0504(17) Uani 1 1 d . A .
C15 C 0.6696(3) 0.1212(2) 0.5005(3) 0.0516(17) Uani 1 1 d . . .
C16 C 0.6250(3) 0.0837(2) 0.4629(4) 0.0559(18) Uani 1 1 d . . .
C17 C 0.5560(3) 0.1391(2) 0.4008(3) 0.0468(16) Uani 1 1 d . . .
C18 C 0.4988(3) 0.1631(2) 0.3488(3) 0.0477(16) Uani 1 1 d . A .
C19 C 0.4040(3) 0.1617(2) 0.2503(3) 0.0504(16) Uani 1 1 d . . .
C20 C 0.3550(3) 0.1359(2) 0.1931(3) 0.0507(17) Uani 1 1 d . . .
C21 C 0.3002(3) 0.0797(2) 0.1213(3) 0.0496(16) Uani 1 1 d . . .
C22 C 0.2534(3) 0.1154(3) 0.0803(3) 0.0509(17) Uani 1 1 d . . .
C23 C 0.3113(3) 0.1704(2) 0.1515(3) 0.0522(17) Uani 1 1 d . . .
C24 C 0.3364(3) 0.2167(2) 0.1835(4) 0.0526(17) Uani 1 1 d . . .
C25 C 0.1893(4) 0.3839(3) -0.0356(4) 0.062(2) Uani 1 1 d . . .
C26 C 0.1366(4) 0.3544(3) -0.0581(4) 0.063(2) Uani 1 1 d . . .
O26 O 0.1210(9) 0.2850(7) 0.1419(9) 0.240(7) Uiso 1 1 d D . .
H26 H 0.1274 0.2739 0.1130 0.360 Uiso 1 1 calc . . .
C145 C 0.3947(10) 0.2970(5) 0.4002(9) 0.161(5) Uani 1 1 d DU . .
H14A H 0.4282 0.2883 0.4437 0.242 Uiso 1 1 calc R . .
H14B H 0.3537 0.3016 0.3994 0.242 Uiso 1 1 calc R . .
H14C H 0.4069 0.3266 0.3873 0.242 Uiso 1 1 calc R . .
C147 C 0.1745(12) 0.3178(9) 0.1835(13) 0.238(11) Uiso 1 1 d D . .
H14S H 0.1646 0.3500 0.1650 0.357 Uiso 1 1 calc R . .
H14T H 0.2146 0.3066 0.1862 0.357 Uiso 1 1 calc R . .
H14U H 0.1796 0.3185 0.2266 0.357 Uiso 1 1 calc R . .
O27 O 0.5815(10) 0.2507(7) 0.2155(10) 0.247(7) Uiso 1 1 d . . .
H27A H 0.6091 0.2460 0.2542 0.371 Uiso 1 1 calc D . .
C27 C 0.1206(5) 0.3271(3) -0.1132(5) 0.082(3) Uani 1 1 d . . .
H27 H 0.0834 0.3074 -0.1309 0.099 Uiso 1 1 calc R . .
C28 C 0.1586(6) 0.3284(4) -0.1425(5) 0.088(3) Uani 1 1 d . . .
C146 C 0.5276(10) 0.2775(8) 0.2117(11) 0.192(8) Uiso 1 1 d . . .
H14P H 0.5256 0.2725 0.2511 0.288 Uiso 1 1 calc R . .
H14Q H 0.4874 0.2665 0.1746 0.288 Uiso 1 1 calc R . .
H14R H 0.5336 0.3115 0.2069 0.288 Uiso 1 1 calc R . .
C29 C 0.2136(5) 0.3584(4) -0.1157(5) 0.083(3) Uani 1 1 d . . .
H29 H 0.2400 0.3596 -0.1350 0.100 Uiso 1 1 calc R . .
C30 C 0.2292(4) 0.3856(3) -0.0625(5) 0.075(2) Uani 1 1 d . . .
C31 C 0.0966(4) 0.3552(3) -0.0258(4) 0.071(2) Uani 1 1 d . . .
H31A H 0.1250 0.3507 0.0211 0.085 Uiso 1 1 calc R . .
H31B H 0.0754 0.3866 -0.0327 0.085 Uiso 1 1 calc R . .
C32 C 0.0060(6) 0.3201(5) -0.0262(7) 0.111(4) Uani 1 1 d . . .
H32A H 0.0310 0.3221 0.0213 0.133 Uiso 1 1 calc R . .
H32B H -0.0184 0.2898 -0.0377 0.133 Uiso 1 1 calc R . .
C33 C -0.0378(6) 0.3579(5) -0.0494(6) 0.099(3) Uani 1 1 d . . .
C34 C -0.0781(7) 0.3876(6) -0.0746(10) 0.148(6) Uani 1 1 d . . .
H34 H -0.1104 0.4113 -0.0948 0.177 Uiso 1 1 calc R . .
C35 C 0.1393(8) 0.2984(4) -0.2008(6) 0.123(5) Uani 1 1 d . . .
H35A H 0.0964 0.2850 -0.2155 0.184 Uiso 1 1 calc R . .
H35B H 0.1704 0.2724 -0.1901 0.184 Uiso 1 1 calc R . .
H35C H 0.1384 0.3181 -0.2349 0.184 Uiso 1 1 calc R . .
C36 C 0.2872(5) 0.4185(4) -0.0320(6) 0.100(3) Uani 1 1 d U . .
H36A H 0.2725 0.4510 -0.0295 0.120 Uiso 1 1 calc R . .
H36B H 0.3167 0.4076 0.0124 0.120 Uiso 1 1 calc R . .
O3 O 0.3214(4) 0.4207(3) -0.0651(4) 0.117(2) Uani 1 1 d U . .
C37 C 0.3744(7) 0.4577(6) -0.0344(9) 0.146(5) Uani 1 1 d U . .
H37A H 0.3551 0.4898 -0.0399 0.176 Uiso 1 1 calc R . .
H37B H 0.4009 0.4513 0.0122 0.176 Uiso 1 1 calc R . .
C38 C 0.4147(7) 0.4566(6) -0.0636(8) 0.135(5) Uani 1 1 d U . .
C39 C 0.4467(9) 0.4574(9) -0.0910(11) 0.200(9) Uani 1 1 d U . .
H39 H 0.4713 0.4580 -0.1122 0.240 Uiso 1 1 calc R . .
C40 C 0.3024(4) 0.5209(3) 0.1394(4) 0.075(3) Uani 1 1 d . . .
C41 C 0.2707(4) 0.5400(3) 0.1710(5) 0.075(2) Uani 1 1 d . B .
C42 C 0.2968(4) 0.5797(3) 0.2076(4) 0.075(2) Uani 1 1 d . . .
H42 H 0.2758 0.5932 0.2285 0.091 Uiso 1 1 calc R B .
C43 C 0.3525(4) 0.6014(3) 0.2159(5) 0.073(2) Uani 1 1 d . B .
C44 C 0.3811(4) 0.5810(3) 0.1859(5) 0.082(3) Uani 1 1 d . . .
H44 H 0.4204 0.5948 0.1930 0.098 Uiso 1 1 calc R B .
C45 C 0.3583(4) 0.5410(3) 0.1448(5) 0.074(2) Uani 1 1 d . B .
C50 C 0.3801(6) 0.6449(3) 0.2567(6) 0.102(4) Uani 1 1 d . . .
H50A H 0.3483 0.6707 0.2400 0.154 Uiso 1 1 calc R B .
H50B H 0.4189 0.6548 0.2560 0.154 Uiso 1 1 calc R . .
H50C H 0.3911 0.6376 0.3010 0.154 Uiso 1 1 calc R . .
C51 C 0.3911(4) 0.5218(3) 0.1100(6) 0.088(3) Uani 1 1 d . . .
H51A H 0.3742 0.4896 0.0933 0.105 Uiso 1 1 calc R B .
H51B H 0.3811 0.5426 0.0728 0.105 Uiso 1 1 calc R . .
C52 C 0.4827(5) 0.4809(4) 0.1976(6) 0.095(3) Uani 1 1 d U . .
H52A H 0.4583 0.4815 0.2210 0.114 Uiso 1 1 calc R B .
H52B H 0.5287 0.4859 0.2294 0.114 Uiso 1 1 calc R . .
C53 C 0.4749(6) 0.4350(4) 0.1680(7) 0.106(3) Uani 1 1 d U B .
C54 C 0.4630(10) 0.3982(5) 0.1435(11) 0.167(7) Uani 1 1 d U . .
H54 H 0.4532 0.3679 0.1233 0.201 Uiso 1 1 calc R B .
C55 C 0.6211(3) 0.5182(2) 0.4018(3) 0.0494(16) Uani 1 1 d . . .
C56 C 0.6553(3) 0.5205(3) 0.3698(4) 0.0544(18) Uani 1 1 d . A .
C57 C 0.6341(4) 0.5527(3) 0.3184(4) 0.062(2) Uani 1 1 d . . .
H57 H 0.6560 0.5544 0.2945 0.075 Uiso 1 1 calc R A .
C58 C 0.5812(4) 0.5825(3) 0.3020(4) 0.0559(18) Uani 1 1 d . A .
C59 C 0.5490(4) 0.5786(3) 0.3361(4) 0.063(2) Uani 1 1 d . . .
H59 H 0.5127 0.5984 0.3244 0.075 Uiso 1 1 calc R A .
C60 C 0.5676(3) 0.5470(2) 0.3868(4) 0.0530(17) Uani 1 1 d . A .
C61 C 0.7135(4) 0.4887(3) 0.3875(4) 0.066(2) Uani 1 1 d . . .
H61A H 0.7323 0.4975 0.3603 0.079 Uiso 1 1 calc R A .
H61B H 0.7465 0.4950 0.4327 0.079 Uiso 1 1 calc R . .
C62 C 0.6496(5) 0.4259(4) 0.3175(5) 0.084(3) Uani 1 1 d U . .
H62A H 0.6081 0.4366 0.3130 0.101 Uiso 1 1 calc R A .
H62B H 0.6482 0.3906 0.3151 0.101 Uiso 1 1 calc R . .
C63 C 0.6530(6) 0.4437(4) 0.2621(7) 0.103(3) Uani 1 1 d U A .
C64 C 0.6553(9) 0.4602(7) 0.2160(8) 0.152(6) Uani 1 1 d U . .
H64 H 0.6572 0.4730 0.1803 0.183 Uiso 1 1 calc R A .
C65 C 0.5589(4) 0.6188(3) 0.2469(4) 0.071(2) Uani 1 1 d . . .
H65A H 0.5291 0.6033 0.2061 0.107 Uiso 1 1 calc R A .
H65B H 0.5964 0.6307 0.2449 0.107 Uiso 1 1 calc R . .
H65C H 0.5372 0.6454 0.2546 0.107 Uiso 1 1 calc R . .
C66 C 0.5325(5) 0.5436(3) 0.4238(5) 0.075(2) Uani 1 1 d . . .
H66A H 0.4915 0.5615 0.4011 0.090 Uiso 1 1 calc R A .
H66B H 0.5222 0.5098 0.4269 0.090 Uiso 1 1 calc R . .
C67 C 0.5340(8) 0.5767(4) 0.5173(7) 0.130(5) Uani 1 1 d U . .
H67A H 0.5083 0.5489 0.5168 0.156 Uiso 1 1 calc R A .
H67B H 0.5638 0.5850 0.5629 0.156 Uiso 1 1 calc R . .
C68 C 0.4921(7) 0.6154(4) 0.4877(7) 0.108(4) Uani 1 1 d U A .
C69 C 0.4568(7) 0.6497(4) 0.4645(7) 0.109(4) Uani 1 1 d U . .
H69 H 0.4293 0.6765 0.4463 0.131 Uiso 1 1 calc R A .
C70 C 0.7674(3) 0.3925(2) 0.5845(3) 0.0508(17) Uani 1 1 d . A .
C71 C 0.8087(3) 0.3622(2) 0.5776(4) 0.0506(17) Uani 1 1 d . . .
C72 C 0.8498(3) 0.3351(3) 0.6305(4) 0.0554(18) Uani 1 1 d . A .
H72 H 0.8787 0.3136 0.6271 0.066 Uiso 1 1 calc R . .
C73 C 0.8500(4) 0.3386(3) 0.6889(4) 0.0601(19) Uani 1 1 d . . .
C74 C 0.8092(4) 0.3709(3) 0.6928(4) 0.072(2) Uani 1 1 d . A .
H74 H 0.8098 0.3742 0.7324 0.086 Uiso 1 1 calc R . .
C76 C 0.8099(4) 0.3583(3) 0.5150(4) 0.0610(19) Uani 1 1 d . A .
H76A H 0.7681 0.3690 0.4787 0.073 Uiso 1 1 calc R . .
H76B H 0.8443 0.3788 0.5168 0.073 Uiso 1 1 calc R . .
C77 C 0.7646(5) 0.2779(3) 0.4821(4) 0.081(2) Uani 1 1 d DU . .
H77A H 0.7778 0.2445 0.4958 0.097 Uiso 1 1 calc R . .
H77B H 0.7391 0.2889 0.5018 0.097 Uiso 1 1 calc R . .
C78 C 0.7251(5) 0.2793(4) 0.4136(5) 0.092(3) Uani 1 1 d DU . .
C79 C 0.6981(5) 0.2919(3) 0.3584(5) 0.152(5) Uani 1 1 d DU . .
H79 H 0.6767 0.3018 0.3148 0.183 Uiso 1 1 calc RD . .
C80 C 0.8945(4) 0.3078(3) 0.7455(4) 0.065(2) Uani 1 1 d . A .
H80A H 0.9052 0.3244 0.7856 0.098 Uiso 1 1 calc R . .
H80B H 0.9340 0.3015 0.7441 0.098 Uiso 1 1 calc R . .
H80C H 0.8730 0.2776 0.7436 0.098 Uiso 1 1 calc R . .
C85 C 0.7802(3) 0.1385(2) 0.5612(4) 0.0559(19) Uani 1 1 d . . .
C86 C 0.7998(4) 0.1714(2) 0.6112(4) 0.0525(17) Uani 1 1 d . . .
C87 C 0.8536(4) 0.1991(3) 0.6253(4) 0.0564(18) Uani 1 1 d . . .
H87 H 0.8680 0.2223 0.6584 0.068 Uiso 1 1 calc R . .
C88 C 0.8874(4) 0.1932(3) 0.5909(4) 0.064(2) Uani 1 1 d . . .
C89 C 0.8634(4) 0.1598(3) 0.5423(4) 0.070(2) Uani 1 1 d . . .
H89 H 0.8852 0.1557 0.5187 0.084 Uiso 1 1 calc R . .
C90 C 0.8102(4) 0.1319(3) 0.5257(4) 0.0601(19) Uani 1 1 d . . .
C91 C 0.7656(4) 0.1781(3) 0.6482(4) 0.065(2) Uani 1 1 d . . .
H91A H 0.7218 0.1644 0.6235 0.078 Uiso 1 1 calc R . .
H91B H 0.7889 0.1605 0.6893 0.078 Uiso 1 1 calc R . .
C92 C 0.7075(4) 0.2525(3) 0.6086(5) 0.080(3) Uani 1 1 d U . .
H92A H 0.7147 0.2873 0.6149 0.096 Uiso 1 1 calc R . .
H92B H 0.7078 0.2440 0.5686 0.096 Uiso 1 1 calc R . .
C93 C 0.6456(6) 0.2417(5) 0.6002(8) 0.118(4) Uani 1 1 d U . .
C94 C 0.5939(7) 0.2287(6) 0.5987(12) 0.196(10) Uani 1 1 d U . .
H94 H 0.5553 0.2191 0.5976 0.235 Uiso 1 1 calc R . .
C95 C 0.9477(5) 0.2230(3) 0.6092(6) 0.087(3) Uani 1 1 d . . .
H95A H 0.9837 0.2018 0.6178 0.131 Uiso 1 1 calc R . .
H95B H 0.9586 0.2417 0.6478 0.131 Uiso 1 1 calc R . .
H95C H 0.9394 0.2446 0.5738 0.131 Uiso 1 1 calc R . .
C96 C 0.7870(5) 0.0973(3) 0.4731(4) 0.079(3) Uani 1 1 d U . .
H96A H 0.8180 0.0961 0.4571 0.095 Uiso 1 1 calc R . .
H96B H 0.7862 0.0654 0.4901 0.095 Uiso 1 1 calc R . .
O15 O 0.7244(3) 0.1076(2) 0.4203(3) 0.0762(16) Uani 1 1 d U . .
C97 C 0.7266(5) 0.1425(4) 0.3793(5) 0.086(3) Uani 1 1 d U . .
H97A H 0.7539 0.1695 0.4050 0.104 Uiso 1 1 calc R . .
H97B H 0.6827 0.1547 0.3501 0.104 Uiso 1 1 calc R . .
C98 C 0.7526(8) 0.1220(8) 0.3424(7) 0.164(6) Uani 1 1 d U . .
C99 C 0.7730(10) 0.1063(12) 0.3118(10) 0.251(13) Uani 1 1 d U . .
H99 H 0.7899 0.0934 0.2866 0.302 Uiso 1 1 calc R . .
C100 C 0.6036(3) -0.0003(2) 0.4457(4) 0.0526(17) Uani 1 1 d . . .
C101 C 0.5773(3) -0.0238(3) 0.4767(4) 0.0542(18) Uani 1 1 d . . .
C102 C 0.5390(3) -0.0641(3) 0.4461(4) 0.0604(19) Uani 1 1 d . . .
H102 H 0.5189 -0.0805 0.4661 0.072 Uiso 1 1 calc R . .
C103 C 0.5299(4) -0.0802(3) 0.3878(4) 0.063(2) Uani 1 1 d . . .
C104 C 0.5586(4) -0.0541(3) 0.3591(4) 0.064(2) Uani 1 1 d . . .
H104 H 0.5523 -0.0642 0.3186 0.077 Uiso 1 1 calc R . .
C105 C 0.5958(3) -0.0142(3) 0.3875(4) 0.0553(18) Uani 1 1 d . . .
C106 C 0.5893(4) -0.0075(3) 0.5422(4) 0.064(2) Uani 1 1 d . . .
H10A H 0.6357 -0.0100 0.5741 0.077 Uiso 1 1 calc R . .
H10B H 0.5761 0.0262 0.5399 0.077 Uiso 1 1 calc R . .
C107 C 0.5744(4) -0.0350(3) 0.6285(4) 0.072(2) Uani 1 1 d . . .
H10C H 0.5427 -0.0508 0.6374 0.086 Uiso 1 1 calc R . .
H10D H 0.5768 -0.0010 0.6409 0.086 Uiso 1 1 calc R . .
C108 C 0.6358(5) -0.0564(4) 0.6672(5) 0.080(3) Uani 1 1 d . . .
C109 C 0.6860(6) -0.0753(4) 0.6954(6) 0.098(3) Uani 1 1 d . . .
H109 H 0.7267 -0.0907 0.7182 0.118 Uiso 1 1 calc R . .
C110 C 0.4908(4) -0.1244(3) 0.3568(5) 0.079(3) Uani 1 1 d . . .
H11A H 0.4451 -0.1159 0.3314 0.118 Uiso 1 1 calc R . .
H11B H 0.4969 -0.1473 0.3902 0.118 Uiso 1 1 calc R . .
H11C H 0.5050 -0.1387 0.3287 0.118 Uiso 1 1 calc R . .
C111 C 0.6256(4) 0.0109(3) 0.3520(4) 0.066(2) Uani 1 1 d . . .
H11D H 0.6355 0.0443 0.3673 0.079 Uiso 1 1 calc R . .
H11E H 0.6667 -0.0050 0.3630 0.079 Uiso 1 1 calc R . .
C112 C 0.5344(4) 0.0456(3) 0.2634(4) 0.070(2) Uani 1 1 d . . .
H11F H 0.4967 0.0342 0.2232 0.084 Uiso 1 1 calc R . .
H11G H 0.5212 0.0484 0.2964 0.084 Uiso 1 1 calc R . .
C113 C 0.5526(4) 0.0919(4) 0.2523(5) 0.080(3) Uani 1 1 d . . .
C114 C 0.5637(6) 0.1305(5) 0.2410(6) 0.114(4) Uani 1 1 d . . .
H114 H 0.5726 0.1616 0.2318 0.137 Uiso 1 1 calc R . .
C115 C 0.3446(3) 0.0045(2) 0.1209(4) 0.0549(18) Uani 1 1 d . . .
C116 C 0.3789(4) 0.0057(3) 0.0876(4) 0.0593(19) Uani 1 1 d . . .
C117 C 0.4317(4) -0.0249(3) 0.1097(4) 0.061(2) Uani 1 1 d . . .
H117 H 0.4563 -0.0248 0.0885 0.073 Uiso 1 1 calc R . .
C118 C 0.4497(4) -0.0553(3) 0.1612(4) 0.068(2) Uani 1 1 d . . .
C119 C 0.4126(4) -0.0557(3) 0.1912(4) 0.063(2) Uani 1 1 d . . .
H119 H 0.4232 -0.0772 0.2257 0.075 Uiso 1 1 calc R . .
C120 C 0.3604(4) -0.0253(3) 0.1716(4) 0.0590(19) Uani 1 1 d . . .
C121 C 0.3579(4) 0.0365(3) 0.0288(4) 0.069(2) Uani 1 1 d . . .
H12A H 0.3866 0.0301 0.0109 0.083 Uiso 1 1 calc R . .
H12B H 0.3137 0.0273 -0.0042 0.083 Uiso 1 1 calc R . .
C122 C 0.4231(4) 0.1037(3) 0.0837(5) 0.070(2) Uani 1 1 d . . .
H12C H 0.4519 0.0937 0.0672 0.084 Uiso 1 1 calc R . .
H12D H 0.4396 0.0898 0.1271 0.084 Uiso 1 1 calc R . .
C123 C 0.4210(5) 0.1560(4) 0.0866(5) 0.085(3) Uani 1 1 d . . .
C124 C 0.4174(7) 0.1990(5) 0.0869(6) 0.117(4) Uani 1 1 d . . .
H124 H 0.4145 0.2327 0.0871 0.141 Uiso 1 1 calc R . .
C125 C 0.5069(4) -0.0892(4) 0.1839(5) 0.082(3) Uani 1 1 d . . .
H12U H 0.5237 -0.0877 0.1541 0.123 Uiso 1 1 calc R . .
H12V H 0.4929 -0.1219 0.1851 0.123 Uiso 1 1 calc R . .
H12W H 0.5408 -0.0799 0.2270 0.123 Uiso 1 1 calc R . .
C126 C 0.3181(4) -0.0262(3) 0.2022(4) 0.069(2) Uani 1 1 d . . .
H12E H 0.3168 0.0059 0.2186 0.083 Uiso 1 1 calc R . .
H12F H 0.2736 -0.0352 0.1696 0.083 Uiso 1 1 calc R . .
C127 C 0.3013(5) -0.0649(4) 0.2820(6) 0.094(3) Uani 1 1 d U . .
H12G H 0.2916 -0.0329 0.2925 0.113 Uiso 1 1 calc R . .
H12H H 0.3244 -0.0832 0.3225 0.113 Uiso 1 1 calc R . .
C128 C 0.2408(7) -0.0892(5) 0.2385(7) 0.116(4) Uani 1 1 d U . .
C129 C 0.1937(9) -0.1086(7) 0.2013(8) 0.155(7) Uani 1 1 d U . .
H129 H 0.1553 -0.1243 0.1711 0.186 Uiso 1 1 calc R . .
C130 C 0.1551(3) 0.1309(3) -0.0148(4) 0.059(2) Uani 1 1 d . . .
C131 C 0.1659(4) 0.1602(3) -0.0562(4) 0.061(2) Uani 1 1 d . . .
C132 C 0.1134(4) 0.1880(3) -0.0994(4) 0.079(3) Uani 1 1 d . . .
H132 H 0.1176 0.2075 -0.1295 0.095 Uiso 1 1 calc R . .
C133 C 0.0553(4) 0.1878(3) -0.0994(5) 0.082(3) Uani 1 1 d . . .
C134 C 0.0484(4) 0.1600(4) -0.0569(5) 0.082(3) Uani 1 1 d . . .
H134 H 0.0085 0.1605 -0.0573 0.099 Uiso 1 1 calc R . .
C135 C 0.0980(4) 0.1306(3) -0.0125(5) 0.070(2) Uani 1 1 d . . .
C136 C 0.2279(4) 0.1570(3) -0.0555(4) 0.073(2) Uani 1 1 d . . .
H13A H 0.2631 0.1680 -0.0133 0.087 Uiso 1 1 calc R . .
H13B H 0.2365 0.1234 -0.0614 0.087 Uiso 1 1 calc R . .
C137 C 0.2873(5) 0.1812(5) -0.1038(5) 0.097(3) Uani 1 1 d . . .
H13C H 0.2964 0.1472 -0.1073 0.117 Uiso 1 1 calc R . .
H13D H 0.3225 0.1940 -0.0628 0.117 Uiso 1 1 calc R . .
C138 C 0.2821(7) 0.2100(5) -0.1614(6) 0.115(4) Uani 1 1 d . . .
C139 C 0.2788(7) 0.2309(6) -0.2021(7) 0.122(5) Uani 1 1 d . . .
H139 H 0.2760 0.2488 -0.2370 0.146 Uiso 1 1 calc R . .
C140 C -0.0018(5) 0.2191(4) -0.1457(5) 0.099(3) Uani 1 1 d . . .
H14D H -0.0417 0.2061 -0.1499 0.148 Uiso 1 1 calc R . .
H14E H -0.0047 0.2195 -0.1879 0.148 Uiso 1 1 calc R . .
H14F H 0.0047 0.2517 -0.1289 0.148 Uiso 1 1 calc R . .
C141 C 0.0920(5) 0.0979(4) 0.0348(6) 0.093(3) Uani 1 1 d U . .
H14G H 0.0484 0.1011 0.0293 0.111 Uiso 1 1 calc R . .
H14H H 0.0976 0.0644 0.0255 0.111 Uiso 1 1 calc R . .
O24 O 0.1409(4) 0.1096(3) 0.1021(5) 0.119(2) Uani 1 1 d U . .
C142 C 0.1279(7) 0.1508(6) 0.1239(8) 0.143(5) Uani 1 1 d DU . .
H14I H 0.0889 0.1464 0.1277 0.172 Uiso 1 1 calc R . .
H14J H 0.1193 0.1767 0.0926 0.172 Uiso 1 1 calc R . .
C143 C 0.1825(8) 0.1642(6) 0.1869(7) 0.135(5) Uani 1 1 d DU . .
C144 C 0.2320(9) 0.1798(9) 0.2351(9) 0.199(9) Uani 1 1 d DU . .
H144 H 0.2695 0.1916 0.2717 0.239 Uiso 1 1 calc R . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Zn1 N1 156.5(2) . . ?
N5 Zn1 N7 87.3(2) . . ?
N1 Zn1 N7 87.5(2) . . ?
N5 Zn1 N3 87.8(2) . . ?
N1 Zn1 N3 87.5(2) . . ?
N7 Zn1 N3 155.6(2) . . ?
N5 Zn1 O25 102.6(2) . . ?
N1 Zn1 O25 101.0(2) . . ?
N7 Zn1 O25 102.3(2) . . ?
N3 Zn1 O25 102.2(2) . . ?
C70 C75 C74 116.8(7) . . ?
C70 C75 C81A 118.8(10) . . ?
C74 C75 C81A 122.9(10) . . ?
C70 C75 C81B 120.4(10) . . ?
C74 C75 C81B 121.1(10) . . ?
C81A C75 C81B 24.6(7) . . ?
O12A C81A C75 99.4(9) . . ?
O12A C81A H81A 111.9 . . ?
C75 C81A H81A 111.9 . . ?
O12A C81A H81B 111.9 . . ?
C75 C81A H81B 111.9 . . ?
H81A C81A H81B 109.6 . . ?
C81A O12A C82A 111.8(10) . . ?
C83A C82A O12A 116.0(12) . . ?
C83A C82A H82A 108.3 . . ?
O12A C82A H82A 108.3 . . ?
C83A C82A H82B 108.3 . . ?
O12A C82A H82B 108.3 . . ?
H82A C82A H82B 107.4 . . ?
C84A C83A C82A 176.2(18) . . ?
C83A C84A H84A 180.0 . . ?
O12B C81B C75 99.1(10) . . ?
O12B C81B H81C 112.0 . . ?
C75 C81B H81C 112.0 . . ?
O12B C81B H81D 112.0 . . ?
C75 C81B H81D 112.0 . . ?
H81C C81B H81D 109.6 . . ?
C82B O12B C81B 115.0(12) . . ?
C83B C82B O12B 116.9(13) . . ?
C83B C82B H82C 108.1 . . ?
O12B C82B H82C 108.1 . . ?
C83B C82B H82D 108.1 . . ?
O12B C82B H82D 108.1 . . ?
H82C C82B H82D 107.3 . . ?
C84B C83B C82B 174(2) . . ?
C83B C84B H84B 180.0 . . ?
O5B C46 O5A 84.2(13) . . ?
O5B C46 C41 131.8(13) . . ?
O5A C46 C41 114.0(12) . . ?
O5B C46 H46A 106.0 . . ?
O5A C46 H46A 108.8 . . ?
C41 C46 H46A 108.8 . . ?
O5B C46 H46B 27.2 . . ?
O5A C46 H46B 108.8 . . ?
C41 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
O5B C46 H46C 104.3 . . ?
O5A C46 H46C 21.4 . . ?
C41 C46 H46C 104.3 . . ?
H46A C46 H46C 95.7 . . ?
H46B C46 H46C 129.9 . . ?
O5B C46 H46D 104.3 . . ?
O5A C46 H46D 118.6 . . ?
C41 C46 H46D 104.3 . . ?
H46A C46 H46D 9.9 . . ?
H46B C46 H46D 101.5 . . ?
H46C C46 H46D 105.6 . . ?
C46 O5A C47A 116.3(14) . . ?
C48A C47A O5A 109.3(14) . . ?
C48A C47A H47A 109.8 . . ?
O5A C47A H47A 109.8 . . ?
C48A C47A H47B 109.8 . . ?
O5A C47A H47B 109.8 . . ?
H47A C47A H47B 108.3 . . ?
C49A C48A C47A 160(2) . . ?
C48A C49A H49A 180.0 . . ?
C46 O5B C47B 123.5(14) . . ?
C48B C47B O5B 113.1(15) . . ?
C48B C47B H47C 109.0 . . ?
O5B C47B H47C 109.0 . . ?
C48B C47B H47D 109.0 . . ?
O5B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C49B C48B C47B 170(4) . . ?
C48B C49B H49B 180.0 . . ?
C3 O1 C25 115.8(6) . . ?
C32 O2 C31 114.9(8) . . ?
C4 O4 C40 117.9(6) . . ?
C52 O6 C51 114.9(8) . . ?
C9 O7 C55 115.8(5) . . ?
C62 O8 C61 113.9(7) . . ?
C66 O9 C67 112.3(10) . . ?
C10 O10 C70 117.2(5) . . ?
C77 O11 C76 112.6(6) . . ?
C15 O13 C85 114.4(5) . . ?
C92 O14 C91 112.9(7) . . ?
C16 O16 C100 117.9(5) . . ?
C107 O17 C106 112.8(6) . . ?
C111 O18 C112 112.1(6) . . ?
C21 O19 C115 115.3(5) . . ?
C122 O20 C121 110.9(6) . . ?
C126 O21 C127 112.6(7) . . ?
C22 O22 C130 117.4(5) . . ?
C136 O23 C137 109.2(7) . . ?
C145 O25 Zn1 122.5(8) . . ?
C145 O25 H25 118.9(17) . . ?
Zn1 O25 H25 114.9(13) . . ?
C1 N1 C6 108.1(5) . . ?
C1 N1 Zn1 126.3(4) . . ?
C6 N1 Zn1 125.2(4) . . ?
C6 N2 C7 123.4(6) . . ?
C12 N3 C7 108.7(5) . . ?
C12 N3 Zn1 125.7(4) . . ?
C7 N3 Zn1 125.4(4) . . ?
C12 N4 C13 123.2(6) . . ?
C13 N5 C18 108.8(5) . . ?
C13 N5 Zn1 125.5(4) . . ?
C18 N5 Zn1 124.8(4) . . ?
C19 N6 C18 122.1(6) . . ?
C24 N7 C19 109.1(5) . . ?
C24 N7 Zn1 125.6(4) . . ?
C19 N7 Zn1 124.7(4) . . ?
C1 N8 C24 123.4(6) . . ?
C3 N9 C2 113.5(6) . . ?
C4 N10 C5 114.5(6) . . ?
C9 N11 C8 113.5(5) . . ?
C10 N12 C11 112.6(5) . . ?
C15 N13 C14 114.5(6) . . ?
C16 N14 C17 113.9(6) . . ?
C21 N15 C20 113.5(6) . . ?
C22 N16 C23 114.4(6) . . ?
N8 C1 N1 127.3(6) . . ?
N8 C1 C2 123.1(7) . . ?
N1 C1 C2 109.6(6) . . ?
N9 C2 C5 123.6(6) . . ?
N9 C2 C1 130.2(7) . . ?
C5 C2 C1 106.1(6) . . ?
N9 C3 O1 121.7(7) . . ?
N9 C3 C4 123.2(6) . . ?
O1 C3 C4 115.1(6) . . ?
N10 C4 O4 121.6(7) . . ?
N10 C4 C3 123.4(6) . . ?
O4 C4 C3 114.9(6) . . ?
N10 C5 C2 121.7(6) . . ?
N10 C5 C6 131.1(6) . . ?
C2 C5 C6 107.1(6) . . ?
N2 C6 N1 127.9(6) . . ?
N2 C6 C5 122.7(6) . . ?
N1 C6 C5 109.2(6) . . ?
N2 C7 N3 127.5(6) . . ?
N2 C7 C8 123.7(6) . . ?
N3 C7 C8 108.8(6) . . ?
N11 C8 C11 124.2(6) . . ?
N11 C8 C7 129.0(6) . . ?
C11 C8 C7 106.8(6) . . ?
N11 C9 O7 121.2(6) . . ?
N11 C9 C10 122.7(6) . . ?
O7 C9 C10 116.1(6) . . ?
N12 C10 O10 122.3(5) . . ?
N12 C10 C9 123.1(6) . . ?
O10 C10 C9 114.6(6) . . ?
C8 C11 N12 123.9(6) . . ?
C8 C11 C12 107.9(6) . . ?
N12 C11 C12 128.2(6) . . ?
N4 C12 N3 127.7(6) . . ?
N4 C12 C11 124.3(6) . . ?
N3 C12 C11 107.9(5) . . ?
N4 C13 N5 127.8(6) . . ?
N4 C13 C14 122.6(6) . . ?
N5 C13 C14 109.6(6) . . ?
N13 C14 C17 121.7(6) . . ?
N13 C14 C13 131.3(6) . . ?
C17 C14 C13 107.0(6) . . ?
N13 C15 O13 121.2(6) . . ?
N13 C15 C16 123.3(6) . . ?
O13 C15 C16 115.6(6) . . ?
N14 C16 O16 121.8(6) . . ?
N14 C16 C15 122.4(6) . . ?
O16 C16 C15 115.7(6) . . ?
N14 C17 C14 124.1(6) . . ?
N14 C17 C18 130.0(6) . . ?
C14 C17 C18 105.9(6) . . ?
N6 C18 N5 128.2(6) . . ?
N6 C18 C17 122.7(6) . . ?
N5 C18 C17 108.6(6) . . ?
N6 C19 N7 129.1(6) . . ?
N6 C19 C20 122.1(6) . . ?
N7 C19 C20 108.8(6) . . ?
N15 C20 C23 122.3(6) . . ?
N15 C20 C19 130.9(6) . . ?
C23 C20 C19 106.7(6) . . ?
N15 C21 O19 120.7(6) . . ?
N15 C21 C22 123.6(6) . . ?
O19 C21 C22 115.7(6) . . ?
N16 C22 O22 122.7(6) . . ?
N16 C22 C21 122.4(6) . . ?
O22 C22 C21 115.0(6) . . ?
N16 C23 C20 123.7(6) . . ?
N16 C23 C24 130.7(6) . . ?
C20 C23 C24 105.7(6) . . ?
N8 C24 N7 127.5(6) . . ?
N8 C24 C23 122.6(6) . . ?
N7 C24 C23 109.7(5) . . ?
C26 C25 C30 123.0(9) . . ?
C26 C25 O1 120.6(7) . . ?
C30 C25 O1 116.4(8) . . ?
C25 C26 C27 117.8(9) . . ?
C25 C26 C31 119.0(7) . . ?
C27 C26 C31 123.1(8) . . ?
C147 O26 H26 109.5 . . ?
O25 C145 H14A 109.4 . . ?
O25 C145 H14B 109.5 . . ?
H14A C145 H14B 109.5 . . ?
O25 C145 H14C 109.5 . . ?
H14A C145 H14C 109.5 . . ?
H14B C145 H14C 109.5 . . ?
O26 C147 H14S 109.5 . . ?
O26 C147 H14T 109.5 . . ?
H14S C147 H14T 109.5 . . ?
O26 C147 H14U 109.5 . . ?
H14S C147 H14U 109.5 . . ?
H14T C147 H14U 109.5 . . ?
C146 O27 H27A 109.5 . . ?
C28 C27 C26 121.0(10) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 118.6(9) . . ?
C27 C28 C35 118.6(12) . . ?
C29 C28 C35 122.8(11) . . ?
O27 C146 H14P 109.5 . . ?
O27 C146 H14Q 109.5 . . ?
H14P C146 H14Q 109.5 . . ?
O27 C146 H14R 109.5 . . ?
H14P C146 H14R 109.5 . . ?
H14Q C146 H14R 109.5 . . ?
C30 C29 C28 120.8(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 118.7(10) . . ?
C29 C30 C36 123.1(10) . . ?
C25 C30 C36 118.1(9) . . ?
O2 C31 C26 111.5(8) . . ?
O2 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
O2 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
O2 C32 C33 114.4(11) . . ?
O2 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
O2 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 173.6(16) . . ?
C33 C34 H34 180.0 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C30 114.1(10) . . ?
O3 C36 H36A 108.7 . . ?
C30 C36 H36A 108.7 . . ?
O3 C36 H36B 108.7 . . ?
C30 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 O3 C37 109.9(10) . . ?
C38 C37 O3 110.4(13) . . ?
C38 C37 H37A 109.6 . . ?
O3 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
O3 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 176.4(19) . . ?
C38 C39 H39 180.0 . . ?
C45 C40 C41 122.7(8) . . ?
C45 C40 O4 118.0(10) . . ?
C41 C40 O4 119.0(8) . . ?
C42 C41 C40 117.2(8) . . ?
C42 C41 C46 126.9(11) . . ?
C40 C41 C46 115.9(10) . . ?
C41 C42 C43 123.6(10) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 118.2 . . ?
C44 C43 C42 116.5(9) . . ?
C44 C43 C50 121.3(9) . . ?
C42 C43 C50 122.2(10) . . ?
C43 C44 C45 126.0(9) . . ?
C43 C44 H44 117.0 . . ?
C45 C44 H44 117.0 . . ?
C40 C45 C44 113.9(9) . . ?
C40 C45 C51 123.1(9) . . ?
C44 C45 C51 123.0(8) . . ?
C43 C50 H50A 109.5 . . ?
C43 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C43 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C51 C45 111.8(9) . . ?
O6 C51 H51A 109.3 . . ?
C45 C51 H51A 109.3 . . ?
O6 C51 H51B 109.3 . . ?
C45 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
O6 C52 C53 112.5(11) . . ?
O6 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
O6 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 173.6(15) . . ?
C53 C54 H54 180.0 . . ?
C56 C55 C60 123.6(7) . . ?
C56 C55 O7 116.5(6) . . ?
C60 C55 O7 119.7(6) . . ?
C55 C56 C57 117.7(7) . . ?
C55 C56 C61 122.2(7) . . ?
C57 C56 C61 120.1(7) . . ?
C58 C57 C56 120.7(8) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 118.8(7) . . ?
C59 C58 C65 120.3(7) . . ?
C57 C58 C65 120.9(8) . . ?
C58 C59 C60 122.7(7) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C55 116.4(7) . . ?
C59 C60 C66 122.0(7) . . ?
C55 C60 C66 121.6(7) . . ?
O8 C61 C56 114.1(6) . . ?
O8 C61 H61A 108.7 . . ?
C56 C61 H61A 108.7 . . ?
O8 C61 H61B 108.7 . . ?
C56 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
O8 C62 C63 118.4(9) . . ?
O8 C62 H62A 107.7 . . ?
C63 C62 H62A 107.7 . . ?
O8 C62 H62B 107.7 . . ?
C63 C62 H62B 107.7 . . ?
H62A C62 H62B 107.1 . . ?
C64 C63 C62 177.8(14) . . ?
C63 C64 H64 180.0 . . ?
C58 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C58 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 C60 109.9(7) . . ?
O9 C66 H66A 109.7 . . ?
C60 C66 H66A 109.7 . . ?
O9 C66 H66B 109.7 . . ?
C60 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 O9 114.7(8) . . ?
C68 C67 H67A 108.6 . . ?
O9 C67 H67A 108.6 . . ?
C68 C67 H67B 108.6 . . ?
O9 C67 H67B 108.6 . . ?
H67A C67 H67B 107.6 . . ?
C69 C68 C67 177.4(14) . . ?
C68 C69 H69 180.0 . . ?
C75 C70 C71 123.9(7) . . ?
C75 C70 O10 116.1(6) . . ?
C71 C70 O10 119.6(7) . . ?
C70 C71 C72 117.1(7) . . ?
C70 C71 C76 122.1(7) . . ?
C72 C71 C76 120.9(7) . . ?
C71 C72 C73 121.7(7) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C74 C73 C72 117.8(7) . . ?
C74 C73 C80 121.6(8) . . ?
C72 C73 C80 120.6(7) . . ?
C73 C74 C75 122.7(8) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
O11 C76 C71 108.7(6) . . ?
O11 C76 H76A 110.0 . . ?
C71 C76 H76A 110.0 . . ?
O11 C76 H76B 110.0 . . ?
C71 C76 H76B 110.0 . . ?
H76A C76 H76B 108.3 . . ?
C78 C77 O11 112.5(8) . . ?
C78 C77 H77A 109.1 . . ?
O11 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
O11 C77 H77B 109.1 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 163.6(11) . . ?
C78 C79 H79 180.0 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C90 C85 C86 124.6(7) . . ?
C90 C85 O13 115.9(7) . . ?
C86 C85 O13 119.3(7) . . ?
C85 C86 C87 116.7(7) . . ?
C85 C86 C91 123.2(7) . . ?
C87 C86 C91 120.1(7) . . ?
C86 C87 C88 121.3(7) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C89 C88 C87 116.7(7) . . ?
C89 C88 C95 123.5(8) . . ?
C87 C88 C95 119.8(8) . . ?
C90 C89 C88 124.7(8) . . ?
C90 C89 H89 117.6 . . ?
C88 C89 H89 117.6 . . ?
C85 C90 C89 116.0(7) . . ?
C85 C90 C96 122.3(8) . . ?
C89 C90 C96 121.7(9) . . ?
O14 C91 C86 112.8(6) . . ?
O14 C91 H91A 109.0 . . ?
C86 C91 H91A 109.0 . . ?
O14 C91 H91B 109.0 . . ?
C86 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?
C93 C92 O14 114.6(9) . . ?
C93 C92 H92A 108.6 . . ?
O14 C92 H92A 108.6 . . ?
C93 C92 H92B 108.6 . . ?
O14 C92 H92B 108.6 . . ?
H92A C92 H92B 107.6 . . ?
C94 C93 C92 173.0(16) . . ?
C93 C94 H94 180.0 . . ?
C88 C95 H95A 109.5 . . ?
C88 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C88 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O15 C96 C90 114.2(7) . . ?
O15 C96 H96A 108.7 . . ?
C90 C96 H96A 108.7 . . ?
O15 C96 H96B 108.7 . . ?
C90 C96 H96B 108.7 . . ?
H96A C96 H96B 107.6 . . ?
C97 O15 C96 111.9(7) . . ?
O15 C97 C98 109.3(11) . . ?
O15 C97 H97A 109.8 . . ?
C98 C97 H97A 109.8 . . ?
O15 C97 H97B 109.8 . . ?
C98 C97 H97B 109.8 . . ?
H97A C97 H97B 108.3 . . ?
C99 C98 C97 178(2) . . ?
C98 C99 H99 180.0 . . ?
C101 C100 C105 123.6(7) . . ?
C101 C100 O16 116.3(7) . . ?
C105 C100 O16 119.8(7) . . ?
C100 C101 C102 117.6(7) . . ?
C100 C101 C106 121.2(7) . . ?
C102 C101 C106 121.2(7) . . ?
C103 C102 C101 121.5(8) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 117.3(7) . . ?
C102 C103 C110 121.0(8) . . ?
C104 C103 C110 121.7(8) . . ?
C105 C104 C103 122.5(8) . . ?
C105 C104 H104 118.7 . . ?
C103 C104 H104 118.7 . . ?
C100 C105 C104 117.4(8) . . ?
C100 C105 C111 124.9(7) . . ?
C104 C105 C111 117.7(7) . . ?
O17 C106 C101 109.2(6) . . ?
O17 C106 H10A 109.8 . . ?
C101 C106 H10A 109.8 . . ?
O17 C106 H10B 109.8 . . ?
C101 C106 H10B 109.8 . . ?
H10A C106 H10B 108.3 . . ?
O17 C107 C108 113.7(8) . . ?
O17 C107 H10C 108.8 . . ?
C108 C107 H10C 108.8 . . ?
O17 C107 H10D 108.8 . . ?
C108 C107 H10D 108.8 . . ?
H10C C107 H10D 107.7 . . ?
C109 C108 C107 175.5(12) . . ?
C108 C109 H109 180.0 . . ?
C103 C110 H11A 109.5 . . ?
C103 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C103 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O18 C111 C105 113.6(7) . . ?
O18 C111 H11D 108.8 . . ?
C105 C111 H11D 108.8 . . ?
O18 C111 H11E 108.8 . . ?
C105 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C113 C112 O18 113.0(8) . . ?
C113 C112 H11F 109.0 . . ?
O18 C112 H11F 109.0 . . ?
C113 C112 H11G 109.0 . . ?
O18 C112 H11G 109.0 . . ?
H11F C112 H11G 107.8 . . ?
C114 C113 C112 176.0(11) . . ?
C113 C114 H114 180.0 . . ?
C120 C115 C116 122.7(7) . . ?
C120 C115 O19 119.8(7) . . ?
C116 C115 O19 117.4(7) . . ?
C117 C116 C115 116.5(8) . . ?
C117 C116 C121 121.5(8) . . ?
C115 C116 C121 121.9(7) . . ?
C118 C117 C116 122.6(8) . . ?
C118 C117 H117 118.7 . . ?
C116 C117 H117 118.7 . . ?
C117 C118 C119 118.1(7) . . ?
C117 C118 C125 121.9(9) . . ?
C119 C118 C125 120.0(8) . . ?
C120 C119 C118 121.1(8) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C115 C120 C119 118.9(8) . . ?
C115 C120 C126 119.0(7) . . ?
C119 C120 C126 122.0(8) . . ?
O20 C121 C116 113.6(7) . . ?
O20 C121 H12A 108.8 . . ?
C116 C121 H12A 108.8 . . ?
O20 C121 H12B 108.8 . . ?
C116 C121 H12B 108.8 . . ?
H12A C121 H12B 107.7 . . ?
O20 C122 C123 107.3(7) . . ?
O20 C122 H12C 110.3 . . ?
C123 C122 H12C 110.3 . . ?
O20 C122 H12D 110.3 . . ?
C123 C122 H12D 110.3 . . ?
H12C C122 H12D 108.5 . . ?
C124 C123 C122 177.7(12) . . ?
C123 C124 H124 180.0 . . ?
C118 C125 H12U 109.5 . . ?
C118 C125 H12V 109.5 . . ?
H12U C125 H12V 109.5 . . ?
C118 C125 H12W 109.5 . . ?
H12U C125 H12W 109.5 . . ?
H12V C125 H12W 109.5 . . ?
O21 C126 C120 110.2(7) . . ?
O21 C126 H12E 109.6 . . ?
C120 C126 H12E 109.6 . . ?
O21 C126 H12F 109.6 . . ?
C120 C126 H12F 109.6 . . ?
H12E C126 H12F 108.1 . . ?
O21 C127 C128 112.2(10) . . ?
O21 C127 H12G 109.2 . . ?
C128 C127 H12G 109.2 . . ?
O21 C127 H12H 109.2 . . ?
C128 C127 H12H 109.2 . . ?
H12G C127 H12H 107.9 . . ?
C129 C128 C127 176.1(15) . . ?
C128 C129 H129 180.0 . . ?
C135 C130 C131 124.0(7) . . ?
C135 C130 O22 117.1(7) . . ?
C131 C130 O22 118.8(7) . . ?
C132 C131 C130 115.8(8) . . ?
C132 C131 C136 124.5(8) . . ?
C130 C131 C136 119.5(7) . . ?
C133 C132 C131 121.7(9) . . ?
C133 C132 H132 119.1 . . ?
C131 C132 H132 119.1 . . ?
C134 C133 C132 119.9(8) . . ?
C134 C133 C140 118.3(10) . . ?
C132 C133 C140 121.8(10) . . ?
C133 C134 C135 122.3(9) . . ?
C133 C134 H134 118.8 . . ?
C135 C134 H134 118.8 . . ?
C130 C135 C134 116.2(9) . . ?
C130 C135 C141 119.5(8) . . ?
C134 C135 C141 124.3(9) . . ?
O23 C136 C131 110.8(7) . . ?
O23 C136 H13A 109.5 . . ?
C131 C136 H13A 109.5 . . ?
O23 C136 H13B 109.5 . . ?
C131 C136 H13B 109.5 . . ?
H13A C136 H13B 108.1 . . ?
O23 C137 C138 107.4(9) . . ?
O23 C137 H13C 110.2 . . ?
C138 C137 H13C 110.2 . . ?
O23 C137 H13D 110.2 . . ?
C138 C137 H13D 110.2 . . ?
H13C C137 H13D 108.5 . . ?
C139 C138 C137 179.2(19) . . ?
C138 C139 H139 180.0 . . ?
C133 C140 H14D 109.5 . . ?
C133 C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C133 C140 H14F 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
O24 C141 C135 111.2(8) . . ?
O24 C141 H14G 109.4 . . ?
C135 C141 H14G 109.4 . . ?
O24 C141 H14H 109.4 . . ?
C135 C141 H14H 109.4 . . ?
H14G C141 H14H 108.0 . . ?
C142 O24 C141 113.4(10) . . ?
O24 C142 C143 110.8(12) . . ?
O24 C142 H14I 109.5 . . ?
C143 C142 H14I 109.5 . . ?
O24 C142 H14J 109.5 . . ?
C143 C142 H14J 109.5 . . ?
H14I C142 H14J 108.1 . . ?
C144 C143 C142 170(2) . . ?
C143 C144 H144 180.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.013(6) . ?
Zn1 N1 2.016(5) . ?
Zn1 N7 2.026(6) . ?
Zn1 N3 2.038(6) . ?
Zn1 O25 2.055(6) . ?
C75 C70 1.373(11) . ?
C75 C74 1.389(11) . ?
C75 C81A 1.543(15) . ?
C75 C81B 1.585(15) . ?
C81A O12A 1.414(14) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
O12A C82A 1.415(14) . ?
C82A C83A 1.357(13) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C83A C84A 1.307(14) . ?
C84A H84A 0.9500 . ?
C81B O12B 1.419(15) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
O12B C82B 1.385(15) . ?
C82B C83B 1.362(13) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.305(14) . ?
C84B H84B 0.9500 . ?
C46 O5B 1.126(14) . ?
C46 O5A 1.148(13) . ?
C46 C41 1.471(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
O5A C47A 1.522(18) . ?
C47A C48A 1.379(17) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A C49A 1.363(18) . ?
C49A H49A 0.9500 . ?
O5B C47B 1.486(18) . ?
C47B C48B 1.369(18) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B C49B 1.353(18) . ?
C49B H49B 0.9500 . ?
O1 C3 1.351(8) . ?
O1 C25 1.403(10) . ?
O2 C32 1.409(14) . ?
O2 C31 1.410(10) . ?
O4 C4 1.364(8) . ?
O4 C40 1.424(10) . ?
O6 C52 1.437(13) . ?
O6 C51 1.457(12) . ?
O7 C9 1.342(8) . ?
O7 C55 1.423(8) . ?
O8 C62 1.423(11) . ?
O8 C61 1.428(10) . ?
O9 C66 1.448(12) . ?
O9 C67 1.456(12) . ?
O10 C10 1.346(8) . ?
O10 C70 1.433(8) . ?
O11 C77 1.455(11) . ?
O11 C76 1.497(10) . ?
O13 C15 1.359(8) . ?
O13 C85 1.438(9) . ?
O14 C92 1.445(12) . ?
O14 C91 1.463(10) . ?
O16 C16 1.357(8) . ?
O16 C100 1.447(8) . ?
O17 C107 1.412(10) . ?
O17 C106 1.464(9) . ?
O18 C111 1.415(10) . ?
O18 C112 1.441(10) . ?
O19 C21 1.375(8) . ?
O19 C115 1.424(8) . ?
O20 C122 1.425(9) . ?
O20 C121 1.468(10) . ?
O21 C126 1.431(10) . ?
O21 C127 1.456(12) . ?
O22 C22 1.351(8) . ?
O22 C130 1.416(8) . ?
O23 C136 1.429(10) . ?
O23 C137 1.437(12) . ?
O25 C145 1.383(13) . ?
O25 H25 0.800(15) . ?
N1 C1 1.375(9) . ?
N1 C6 1.382(8) . ?
N2 C6 1.330(9) . ?
N2 C7 1.346(8) . ?
N3 C12 1.368(8) . ?
N3 C7 1.372(8) . ?
N4 C12 1.327(8) . ?
N4 C13 1.356(8) . ?
N5 C13 1.367(9) . ?
N5 C18 1.372(8) . ?
N6 C19 1.317(9) . ?
N6 C18 1.338(9) . ?
N7 C24 1.367(9) . ?
N7 C19 1.376(8) . ?
N8 C1 1.335(9) . ?
N8 C24 1.346(9) . ?
N9 C3 1.295(9) . ?
N9 C2 1.360(9) . ?
N10 C4 1.285(9) . ?
N10 C5 1.362(8) . ?
N11 C9 1.308(9) . ?
N11 C8 1.351(8) . ?
N12 C10 1.314(8) . ?
N12 C11 1.368(8) . ?
N13 C15 1.290(8) . ?
N13 C14 1.355(9) . ?
N14 C16 1.307(9) . ?
N14 C17 1.336(8) . ?
N15 C21 1.305(9) . ?
N15 C20 1.347(9) . ?
N16 C22 1.290(9) . ?
N16 C23 1.335(9) . ?
C1 C2 1.452(9) . ?
C2 C5 1.407(10) . ?
C3 C4 1.459(11) . ?
C5 C6 1.444(9) . ?
C7 C8 1.460(9) . ?
C8 C11 1.355(9) . ?
C9 C10 1.452(9) . ?
C11 C12 1.466(9) . ?
C13 C14 1.449(9) . ?
C14 C17 1.399(9) . ?
C15 C16 1.451(10) . ?
C17 C18 1.479(9) . ?
C19 C20 1.476(9) . ?
C20 C23 1.412(9) . ?
C21 C22 1.458(9) . ?
C23 C24 1.476(10) . ?
C25 C26 1.373(11) . ?
C25 C30 1.395(13) . ?
C26 C27 1.407(13) . ?
C26 C31 1.504(13) . ?
O26 C147 1.488(10) . ?
O26 H26 0.8399 . ?
C145 H14A 0.9800 . ?
C145 H14B 0.9800 . ?
C145 H14C 0.9800 . ?
C147 H14S 0.9800 . ?
C147 H14T 0.9800 . ?
C147 H14U 0.9800 . ?
O27 C146 1.46(2) . ?
O27 H27A 0.8400 . ?
C27 C28 1.398(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(15) . ?
C28 C35 1.495(15) . ?
C146 H14P 0.9800 . ?
C146 H14Q 0.9800 . ?
C146 H14R 0.9800 . ?
C29 C30 1.371(14) . ?
C29 H29 0.9500 . ?
C30 C36 1.518(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.397(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.187(18) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O3 1.394(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O3 C37 1.517(15) . ?
C37 C38 1.45(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.23(2) . ?
C39 H39 0.9500 . ?
C40 C45 1.398(13) . ?
C40 C41 1.418(14) . ?
C41 C42 1.362(13) . ?
C42 C43 1.386(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.344(14) . ?
C43 C50 1.496(13) . ?
C44 C45 1.413(13) . ?
C44 H44 0.9500 . ?
C45 C51 1.501(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.438(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.151(18) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(11) . ?
C55 C60 1.402(10) . ?
C56 C57 1.405(11) . ?
C56 C61 1.526(10) . ?
C57 C58 1.399(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(12) . ?
C58 C65 1.538(10) . ?
C59 C60 1.388(11) . ?
C59 H59 0.9500 . ?
C60 C66 1.499(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.460(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.224(19) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.405(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.218(15) . ?
C69 H69 0.9500 . ?
C70 C71 1.375(10) . ?
C71 C72 1.382(10) . ?
C71 C76 1.519(11) . ?
C72 C73 1.404(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(11) . ?
C73 C80 1.511(10) . ?
C74 H74 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.433(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.201(9) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C85 C90 1.372(12) . ?
C85 C86 1.397(10) . ?
C86 C87 1.395(10) . ?
C86 C91 1.489(11) . ?
C87 C88 1.424(11) . ?
C87 H87 0.9500 . ?
C88 C89 1.378(12) . ?
C88 C95 1.530(12) . ?
C89 C90 1.374(12) . ?
C89 H89 0.9500 . ?
C90 C96 1.464(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.426(15) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.274(17) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O15 1.430(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O15 C97 1.407(11) . ?
C97 C98 1.431(18) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.15(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.361(11) . ?
C100 C105 1.369(11) . ?
C101 C102 1.408(10) . ?
C101 C106 1.522(12) . ?
C102 C103 1.383(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(12) . ?
C103 C110 1.508(11) . ?
C104 C105 1.382(10) . ?
C104 H104 0.9500 . ?
C105 C111 1.526(12) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 C108 1.422(13) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 C109 1.173(14) . ?
C109 H109 0.9500 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C112 C113 1.435(13) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.179(14) . ?
C114 H114 0.9500 . ?
C115 C120 1.364(11) . ?
C115 C116 1.402(11) . ?
C116 C117 1.396(11) . ?
C116 C121 1.511(12) . ?
C117 C118 1.382(12) . ?
C117 H117 0.9500 . ?
C118 C119 1.395(13) . ?
C118 C125 1.528(11) . ?
C119 C120 1.388(10) . ?
C119 H119 0.9500 . ?
C120 C126 1.519(12) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.472(13) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.208(15) . ?
C124 H124 0.9500 . ?
C125 H12U 0.9800 . ?
C125 H12V 0.9800 . ?
C125 H12W 0.9800 . ?
C126 H12E 0.9900 . ?
C126 H12F 0.9900 . ?
C127 C128 1.465(17) . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C128 C129 1.167(19) . ?
C129 H129 0.9500 . ?
C130 C135 1.396(12) . ?
C130 C131 1.408(12) . ?
C131 C132 1.402(11) . ?
C131 C136 1.479(12) . ?
C132 C133 1.391(14) . ?
C132 H132 0.9500 . ?
C133 C134 1.357(15) . ?
C133 C140 1.536(12) . ?
C134 C135 1.404(12) . ?
C134 H134 0.9500 . ?
C135 C141 1.519(14) . ?
C136 H13A 0.9900 . ?
C136 H13B 0.9900 . ?
C137 C138 1.552(16) . ?
C137 H13C 0.9900 . ?
C137 H13D 0.9900 . ?
C138 C139 1.109(16) . ?
C139 H139 0.9500 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 O24 1.484(14) . ?
C141 H14G 0.9900 . ?
C141 H14H 0.9900 . ?
O24 C142 1.368(15) . ?
C142 C143 1.473(9) . ?
C142 H14I 0.9900 . ?
C142 H14J 0.9900 . ?
C143 C144 1.251(10) . ?
C144 H144 0.9500 . ?
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
C70 C75 C81A O12A 75.0(14) . . . . ?
C74 C75 C81A O12A -119.7(12) . . . . ?
C81B C75 C81A O12A -26(2) . . . . ?
C75 C81A O12A C82A -160.7(11) . . . . ?
C81A O12A C82A C83A -69.8(17) . . . . ?
O12A C82A C83A C84A -11(31) . . . . ?
C70 C75 C81B O12B -91.2(14) . . . . ?
C74 C75 C81B O12B 104.0(13) . . . . ?
C81A C75 C81B O12B 2(2) . . . . ?
C75 C81B O12B C82B 151.3(12) . . . . ?
C81B O12B C82B C83B 71(2) . . . . ?
O12B C82B C83B C84B -108(19) . . . . ?
O5B C46 O5A C47A -32.0(18) . . . . ?
C41 C46 O5A C47A -165.5(12) . . . . ?
C46 O5A C47A C48A -62(2) . . . . ?
O5A C47A C48A C49A 85(7) . . . . ?
O5A C46 O5B C47B 50(2) . . . . ?
C41 C46 O5B C47B 166.9(17) . . . . ?
C46 O5B C47B C48B 50(3) . . . . ?
O5B C47B C48B C49B -97(16) . . . . ?
N5 Zn1 O25 C145 103.8(11) . . . . ?
N1 Zn1 O25 C145 -76.4(11) . . . . ?
N7 Zn1 O25 C145 -166.2(11) . . . . ?
N3 Zn1 O25 C145 13.4(11) . . . . ?
N5 Zn1 N1 C1 91.1(8) . . . . ?
N7 Zn1 N1 C1 13.7(6) . . . . ?
N3 Zn1 N1 C1 169.8(6) . . . . ?
O25 Zn1 N1 C1 -88.3(6) . . . . ?
N5 Zn1 N1 C6 -97.1(7) . . . . ?
N7 Zn1 N1 C6 -174.5(6) . . . . ?
N3 Zn1 N1 C6 -18.5(6) . . . . ?
O25 Zn1 N1 C6 83.4(6) . . . . ?
N5 Zn1 N3 C12 -13.6(6) . . . . ?
N1 Zn1 N3 C12 -170.6(6) . . . . ?
N7 Zn1 N3 C12 -92.2(8) . . . . ?
O25 Zn1 N3 C12 88.7(6) . . . . ?
N5 Zn1 N3 C7 173.3(6) . . . . ?
N1 Zn1 N3 C7 16.4(6) . . . . ?
N7 Zn1 N3 C7 94.7(7) . . . . ?
O25 Zn1 N3 C7 -84.3(6) . . . . ?
N1 Zn1 N5 C13 94.2(8) . . . . ?
N7 Zn1 N5 C13 171.7(6) . . . . ?
N3 Zn1 N5 C13 15.6(6) . . . . ?
O25 Zn1 N5 C13 -86.3(6) . . . . ?
N1 Zn1 N5 C18 -97.6(7) . . . . ?
N7 Zn1 N5 C18 -20.1(5) . . . . ?
N3 Zn1 N5 C18 -176.2(5) . . . . ?
O25 Zn1 N5 C18 81.9(5) . . . . ?
N5 Zn1 N7 C24 -173.5(6) . . . . ?
N1 Zn1 N7 C24 -16.5(6) . . . . ?
N3 Zn1 N7 C24 -94.9(8) . . . . ?
O25 Zn1 N7 C24 84.2(6) . . . . ?
N5 Zn1 N7 C19 16.1(6) . . . . ?
N1 Zn1 N7 C19 173.2(6) . . . . ?
N3 Zn1 N7 C19 94.8(7) . . . . ?
O25 Zn1 N7 C19 -86.1(6) . . . . ?
C24 N8 C1 N1 -4.0(12) . . . . ?
C24 N8 C1 C2 176.7(7) . . . . ?
C6 N1 C1 N8 -179.6(7) . . . . ?
Zn1 N1 C1 N8 -6.7(11) . . . . ?
C6 N1 C1 C2 -0.3(8) . . . . ?
Zn1 N1 C1 C2 172.7(5) . . . . ?
C3 N9 C2 C5 -1.7(11) . . . . ?
C3 N9 C2 C1 -176.6(8) . . . . ?
N8 C1 C2 N9 -5.7(13) . . . . ?
N1 C1 C2 N9 174.9(7) . . . . ?
N8 C1 C2 C5 178.7(7) . . . . ?
N1 C1 C2 C5 -0.7(9) . . . . ?
C2 N9 C3 O1 178.5(7) . . . . ?
C2 N9 C3 C4 -0.7(11) . . . . ?
C25 O1 C3 N9 -29.3(10) . . . . ?
C25 O1 C3 C4 150.0(7) . . . . ?
C5 N10 C4 O4 -178.9(7) . . . . ?
C5 N10 C4 C3 -3.4(12) . . . . ?
C40 O4 C4 N10 -13.1(13) . . . . ?
C40 O4 C4 C3 171.1(8) . . . . ?
N9 C3 C4 N10 3.6(13) . . . . ?
O1 C3 C4 N10 -175.7(8) . . . . ?
N9 C3 C4 O4 179.3(7) . . . . ?
O1 C3 C4 O4 0.1(11) . . . . ?
C4 N10 C5 C2 1.0(11) . . . . ?
C4 N10 C5 C6 176.4(8) . . . . ?
N9 C2 C5 N10 1.7(12) . . . . ?
C1 C2 C5 N10 177.6(7) . . . . ?
N9 C2 C5 C6 -174.6(7) . . . . ?
C1 C2 C5 C6 1.3(8) . . . . ?
C7 N2 C6 N1 0.3(12) . . . . ?
C7 N2 C6 C5 -172.6(7) . . . . ?
C1 N1 C6 N2 -172.6(8) . . . . ?
Zn1 N1 C6 N2 14.4(11) . . . . ?
C1 N1 C6 C5 1.1(8) . . . . ?
Zn1 N1 C6 C5 -172.0(5) . . . . ?
N10 C5 C6 N2 -3.3(13) . . . . ?
C2 C5 C6 N2 172.6(7) . . . . ?
N10 C5 C6 N1 -177.4(7) . . . . ?
C2 C5 C6 N1 -1.5(8) . . . . ?
C6 N2 C7 N3 -2.9(11) . . . . ?
C6 N2 C7 C8 173.1(7) . . . . ?
C12 N3 C7 N2 176.6(7) . . . . ?
Zn1 N3 C7 N2 -9.4(10) . . . . ?
C12 N3 C7 C8 0.0(8) . . . . ?
Zn1 N3 C7 C8 174.1(5) . . . . ?
C9 N11 C8 C11 1.0(10) . . . . ?
C9 N11 C8 C7 -177.3(7) . . . . ?
N2 C7 C8 N11 1.8(12) . . . . ?
N3 C7 C8 N11 178.5(6) . . . . ?
N2 C7 C8 C11 -176.7(7) . . . . ?
N3 C7 C8 C11 -0.1(8) . . . . ?
C8 N11 C9 O7 178.6(6) . . . . ?
C8 N11 C9 C10 -1.7(10) . . . . ?
C55 O7 C9 N11 -30.1(9) . . . . ?
C55 O7 C9 C10 150.2(6) . . . . ?
C11 N12 C10 O10 -177.4(6) . . . . ?
C11 N12 C10 C9 0.3(9) . . . . ?
C70 O10 C10 N12 -14.8(9) . . . . ?
C70 O10 C10 C9 167.3(6) . . . . ?
N11 C9 C10 N12 1.2(11) . . . . ?
O7 C9 C10 N12 -179.2(6) . . . . ?
N11 C9 C10 O10 179.0(6) . . . . ?
O7 C9 C10 O10 -1.3(9) . . . . ?
N11 C8 C11 N12 0.4(11) . . . . ?
C7 C8 C11 N12 179.0(6) . . . . ?
N11 C8 C11 C12 -178.6(6) . . . . ?
C7 C8 C11 C12 0.1(8) . . . . ?
C10 N12 C11 C8 -1.0(10) . . . . ?
C10 N12 C11 C12 177.7(7) . . . . ?
C13 N4 C12 N3 4.3(11) . . . . ?
C13 N4 C12 C11 -174.8(6) . . . . ?
C7 N3 C12 N4 -179.2(7) . . . . ?
Zn1 N3 C12 N4 6.8(11) . . . . ?
C7 N3 C12 C11 0.0(8) . . . . ?
Zn1 N3 C12 C11 -174.0(4) . . . . ?
C8 C11 C12 N4 179.1(7) . . . . ?
N12 C11 C12 N4 0.2(12) . . . . ?
C8 C11 C12 N3 -0.1(8) . . . . ?
N12 C11 C12 N3 -179.0(7) . . . . ?
C12 N4 C13 N5 -1.8(11) . . . . ?
C12 N4 C13 C14 176.8(7) . . . . ?
C18 N5 C13 N4 178.7(7) . . . . ?
Zn1 N5 C13 N4 -11.6(11) . . . . ?
C18 N5 C13 C14 -0.1(8) . . . . ?
Zn1 N5 C13 C14 169.7(5) . . . . ?
C15 N13 C14 C17 -1.8(11) . . . . ?
C15 N13 C14 C13 -178.0(8) . . . . ?
N4 C13 C14 N13 -2.3(13) . . . . ?
N5 C13 C14 N13 176.6(8) . . . . ?
N4 C13 C14 C17 -178.9(7) . . . . ?
N5 C13 C14 C17 -0.1(8) . . . . ?
C14 N13 C15 O13 176.5(7) . . . . ?
C14 N13 C15 C16 -2.1(11) . . . . ?
C85 O13 C15 N13 -29.7(10) . . . . ?
C85 O13 C15 C16 149.0(7) . . . . ?
C17 N14 C16 O16 -177.4(7) . . . . ?
C17 N14 C16 C15 -2.3(11) . . . . ?
C100 O16 C16 N14 -6.3(11) . . . . ?
C100 O16 C16 C15 178.3(7) . . . . ?
N13 C15 C16 N14 4.5(13) . . . . ?
O13 C15 C16 N14 -174.2(7) . . . . ?
N13 C15 C16 O16 179.9(7) . . . . ?
O13 C15 C16 O16 1.2(11) . . . . ?
C16 N14 C17 C14 -1.7(10) . . . . ?
C16 N14 C17 C18 179.4(7) . . . . ?
N13 C14 C17 N14 4.0(12) . . . . ?
C13 C14 C17 N14 -179.0(6) . . . . ?
N13 C14 C17 C18 -176.8(7) . . . . ?
C13 C14 C17 C18 0.2(8) . . . . ?
C19 N6 C18 N5 -3.2(11) . . . . ?
C19 N6 C18 C17 -174.4(7) . . . . ?
C13 N5 C18 N6 -172.0(7) . . . . ?
Zn1 N5 C18 N6 18.1(10) . . . . ?
C13 N5 C18 C17 0.2(8) . . . . ?
Zn1 N5 C18 C17 -169.7(5) . . . . ?
N14 C17 C18 N6 -8.4(12) . . . . ?
C14 C17 C18 N6 172.5(7) . . . . ?
N14 C17 C18 N5 178.8(7) . . . . ?
C14 C17 C18 N5 -0.2(8) . . . . ?
C18 N6 C19 N7 -1.7(12) . . . . ?
C18 N6 C19 C20 175.6(7) . . . . ?
C24 N7 C19 N6 179.4(7) . . . . ?
Zn1 N7 C19 N6 -9.0(11) . . . . ?
C24 N7 C19 C20 1.7(8) . . . . ?
Zn1 N7 C19 C20 173.4(5) . . . . ?
C21 N15 C20 C23 -1.9(10) . . . . ?
C21 N15 C20 C19 -178.4(8) . . . . ?
N6 C19 C20 N15 -3.3(13) . . . . ?
N7 C19 C20 N15 174.5(7) . . . . ?
N6 C19 C20 C23 179.8(7) . . . . ?
N7 C19 C20 C23 -2.4(8) . . . . ?
C20 N15 C21 O19 178.6(6) . . . . ?
C20 N15 C21 C22 -1.5(11) . . . . ?
C115 O19 C21 N15 -26.1(10) . . . . ?
C115 O19 C21 C22 154.0(7) . . . . ?
C23 N16 C22 O22 178.8(7) . . . . ?
C23 N16 C22 C21 -2.5(10) . . . . ?
C130 O22 C22 N16 -4.2(10) . . . . ?
C130 O22 C22 C21 177.0(7) . . . . ?
N15 C21 C22 N16 4.1(12) . . . . ?
O19 C21 C22 N16 -176.0(7) . . . . ?
N15 C21 C22 O22 -177.1(7) . . . . ?
O19 C21 C22 O22 2.8(9) . . . . ?
C22 N16 C23 C20 -1.0(11) . . . . ?
C22 N16 C23 C24 177.4(8) . . . . ?
N15 C20 C23 N16 3.5(12) . . . . ?
C19 C20 C23 N16 -179.3(7) . . . . ?
N15 C20 C23 C24 -175.2(7) . . . . ?
C19 C20 C23 C24 2.0(8) . . . . ?
C1 N8 C24 N7 0.5(12) . . . . ?
C1 N8 C24 C23 -173.8(7) . . . . ?
C19 N7 C24 N8 -175.3(7) . . . . ?
Zn1 N7 C24 N8 13.1(11) . . . . ?
C19 N7 C24 C23 -0.5(8) . . . . ?
Zn1 N7 C24 C23 -172.0(5) . . . . ?
N16 C23 C24 N8 -4.5(13) . . . . ?
C20 C23 C24 N8 174.1(7) . . . . ?
N16 C23 C24 N7 -179.6(8) . . . . ?
C20 C23 C24 N7 -1.0(9) . . . . ?
C3 O1 C25 C26 97.9(8) . . . . ?
C3 O1 C25 C30 -83.4(8) . . . . ?
C30 C25 C26 C27 -4.0(11) . . . . ?
O1 C25 C26 C27 174.6(6) . . . . ?
C30 C25 C26 C31 179.9(7) . . . . ?
O1 C25 C26 C31 -1.5(10) . . . . ?
C25 C26 C27 C28 2.5(12) . . . . ?
C31 C26 C27 C28 178.5(8) . . . . ?
C26 C27 C28 C29 -0.5(13) . . . . ?
C26 C27 C28 C35 179.7(8) . . . . ?
C27 C28 C29 C30 -0.2(13) . . . . ?
C35 C28 C29 C30 179.5(9) . . . . ?
C28 C29 C30 C25 -1.1(13) . . . . ?
C28 C29 C30 C36 -179.6(9) . . . . ?
C26 C25 C30 C29 3.3(12) . . . . ?
O1 C25 C30 C29 -175.3(7) . . . . ?
C26 C25 C30 C36 -178.1(8) . . . . ?
O1 C25 C30 C36 3.3(11) . . . . ?
C32 O2 C31 C26 -174.4(9) . . . . ?
C25 C26 C31 O2 -173.1(7) . . . . ?
C27 C26 C31 O2 11.0(11) . . . . ?
C31 O2 C32 C33 71.3(14) . . . . ?
O2 C32 C33 C34 76(13) . . . . ?
C29 C30 C36 O3 3.3(14) . . . . ?
C25 C30 C36 O3 -175.2(8) . . . . ?
C30 C36 O3 C37 174.9(10) . . . . ?
C36 O3 C37 C38 173.5(13) . . . . ?
O3 C37 C38 C39 86(33) . . . . ?
C4 O4 C40 C45 94.5(9) . . . . ?
C4 O4 C40 C41 -91.2(9) . . . . ?
C45 C40 C41 C42 0.2(12) . . . . ?
O4 C40 C41 C42 -173.7(7) . . . . ?
C45 C40 C41 C46 -177.9(8) . . . . ?
O4 C40 C41 C46 8.1(11) . . . . ?
O5B C46 C41 C42 -89(2) . . . . ?
O5A C46 C41 C42 15.7(18) . . . . ?
O5B C46 C41 C40 89(2) . . . . ?
O5A C46 C41 C40 -166.4(12) . . . . ?
C40 C41 C42 C43 -1.0(13) . . . . ?
C46 C41 C42 C43 176.9(9) . . . . ?
C41 C42 C43 C44 -0.4(13) . . . . ?
C41 C42 C43 C50 -179.7(9) . . . . ?
C42 C43 C44 C45 2.9(14) . . . . ?
C50 C43 C44 C45 -177.9(9) . . . . ?
C41 C40 C45 C44 1.8(11) . . . . ?
O4 C40 C45 C44 175.8(7) . . . . ?
C41 C40 C45 C51 -178.2(8) . . . . ?
O4 C40 C45 C51 -4.2(12) . . . . ?
C43 C44 C45 C40 -3.5(13) . . . . ?
C43 C44 C45 C51 176.5(9) . . . . ?
C52 O6 C51 C45 74.8(10) . . . . ?
C40 C45 C51 O6 -135.5(8) . . . . ?
C44 C45 C51 O6 44.5(12) . . . . ?
C51 O6 C52 C53 70.6(12) . . . . ?
O6 C52 C53 C54 -88(16) . . . . ?
C9 O7 C55 C56 -90.1(7) . . . . ?
C9 O7 C55 C60 95.4(7) . . . . ?
C60 C55 C56 C57 -1.5(10) . . . . ?
O7 C55 C56 C57 -175.8(6) . . . . ?
C60 C55 C56 C61 179.8(7) . . . . ?
O7 C55 C56 C61 5.6(10) . . . . ?
C55 C56 C57 C58 2.0(11) . . . . ?
C61 C56 C57 C58 -179.3(7) . . . . ?
C56 C57 C58 C59 -1.8(11) . . . . ?
C56 C57 C58 C65 178.4(7) . . . . ?
C57 C58 C59 C60 1.1(11) . . . . ?
C65 C58 C59 C60 -179.1(7) . . . . ?
C58 C59 C60 C55 -0.6(11) . . . . ?
C58 C59 C60 C66 179.3(8) . . . . ?
C56 C55 C60 C59 0.8(10) . . . . ?
O7 C55 C60 C59 174.9(6) . . . . ?
C56 C55 C60 C66 -179.1(7) . . . . ?
O7 C55 C60 C66 -5.1(10) . . . . ?
C62 O8 C61 C56 55.1(9) . . . . ?
C55 C56 C61 O8 61.8(10) . . . . ?
C57 C56 C61 O8 -116.9(8) . . . . ?
C61 O8 C62 C63 48.5(11) . . . . ?
O8 C62 C63 C64 -71(42) . . . . ?
C67 O9 C66 C60 159.2(7) . . . . ?
C59 C60 C66 O9 -109.2(8) . . . . ?
C55 C60 C66 O9 70.8(9) . . . . ?
C66 O9 C67 C68 -66.9(15) . . . . ?
O9 C67 C68 C69 -128(27) . . . . ?
C74 C75 C70 C71 -3.2(13) . . . . ?
C81A C75 C70 C71 163.0(8) . . . . ?
C81B C75 C70 C71 -168.7(8) . . . . ?
C74 C75 C70 O10 -176.0(7) . . . . ?
C81A C75 C70 O10 -9.8(11) . . . . ?
C81B C75 C70 O10 18.5(11) . . . . ?
C10 O10 C70 C75 -99.8(8) . . . . ?
C10 O10 C70 C71 87.1(8) . . . . ?
C75 C70 C71 C72 3.2(11) . . . . ?
O10 C70 C71 C72 175.7(6) . . . . ?
C75 C70 C71 C76 -176.6(7) . . . . ?
O10 C70 C71 C76 -4.0(10) . . . . ?
C70 C71 C72 C73 -0.6(10) . . . . ?
C76 C71 C72 C73 179.2(7) . . . . ?
C71 C72 C73 C74 -1.8(11) . . . . ?
C71 C72 C73 C80 178.6(7) . . . . ?
C72 C73 C74 C75 1.7(13) . . . . ?
C80 C73 C74 C75 -178.7(8) . . . . ?
C70 C75 C74 C73 0.6(14) . . . . ?
C81A C75 C74 C73 -165.0(10) . . . . ?
C81B C75 C74 C73 166.0(10) . . . . ?
C77 O11 C76 C71 78.1(8) . . . . ?
C70 C71 C76 O11 -143.3(7) . . . . ?
C72 C71 C76 O11 36.9(9) . . . . ?
C76 O11 C77 C78 85.6(9) . . . . ?
O11 C77 C78 C79 -32(5) . . . . ?
C15 O13 C85 C90 -89.1(8) . . . . ?
C15 O13 C85 C86 95.5(8) . . . . ?
C90 C85 C86 C87 0.0(10) . . . . ?
O13 C85 C86 C87 175.0(6) . . . . ?
C90 C85 C86 C91 179.2(7) . . . . ?
O13 C85 C86 C91 -5.8(10) . . . . ?
C85 C86 C87 C88 -1.2(10) . . . . ?
C91 C86 C87 C88 179.6(7) . . . . ?
C86 C87 C88 C89 1.5(11) . . . . ?
C86 C87 C88 C95 -177.8(7) . . . . ?
C87 C88 C89 C90 -0.7(12) . . . . ?
C95 C88 C89 C90 178.7(8) . . . . ?
C86 C85 C90 C89 0.8(11) . . . . ?
O13 C85 C90 C89 -174.4(6) . . . . ?
C86 C85 C90 C96 -179.1(7) . . . . ?
O13 C85 C90 C96 5.7(10) . . . . ?
C88 C89 C90 C85 -0.4(12) . . . . ?
C88 C89 C90 C96 179.5(8) . . . . ?
C92 O14 C91 C86 81.9(8) . . . . ?
C85 C86 C91 O14 -139.3(7) . . . . ?
C87 C86 C91 O14 39.8(10) . . . . ?
C91 O14 C92 C93 76.2(11) . . . . ?
O14 C92 C93 C94 0(14) . . . . ?
C85 C90 C96 O15 64.0(11) . . . . ?
C89 C90 C96 O15 -115.9(9) . . . . ?
C90 C96 O15 C97 80.5(10) . . . . ?
C96 O15 C97 C98 73.8(12) . . . . ?
O15 C97 C98 C99 165(95) . . . . ?
C16 O16 C100 C101 -104.8(7) . . . . ?
C16 O16 C100 C105 81.1(9) . . . . ?
C105 C100 C101 C102 -1.3(10) . . . . ?
O16 C100 C101 C102 -175.2(6) . . . . ?
C105 C100 C101 C106 178.3(7) . . . . ?
O16 C100 C101 C106 4.4(9) . . . . ?
C100 C101 C102 C103 2.1(11) . . . . ?
C106 C101 C102 C103 -177.5(7) . . . . ?
C101 C102 C103 C104 -2.1(11) . . . . ?
C101 C102 C103 C110 177.7(7) . . . . ?
C102 C103 C104 C105 1.3(11) . . . . ?
C110 C103 C104 C105 -178.5(7) . . . . ?
C101 C100 C105 C104 0.5(11) . . . . ?
O16 C100 C105 C104 174.2(6) . . . . ?
C101 C100 C105 C111 -178.9(7) . . . . ?
O16 C100 C105 C111 -5.2(10) . . . . ?
C103 C104 C105 C100 -0.4(11) . . . . ?
C103 C104 C105 C111 178.9(7) . . . . ?
C107 O17 C106 C101 161.9(6) . . . . ?
C100 C101 C106 O17 176.6(6) . . . . ?
C102 C101 C106 O17 -3.8(10) . . . . ?
C106 O17 C107 C108 -69.2(9) . . . . ?
O17 C107 C108 C109 -12(15) . . . . ?
C112 O18 C111 C105 76.6(8) . . . . ?
C100 C105 C111 O18 -144.2(7) . . . . ?
C104 C105 C111 O18 36.5(9) . . . . ?
C111 O18 C112 C113 88.1(9) . . . . ?
O18 C112 C113 C114 160(18) . . . . ?
C21 O19 C115 C120 95.8(8) . . . . ?
C21 O19 C115 C116 -87.8(8) . . . . ?
C120 C115 C116 C117 -1.3(10) . . . . ?
O19 C115 C116 C117 -177.5(6) . . . . ?
C120 C115 C116 C121 175.7(7) . . . . ?
O19 C115 C116 C121 -0.5(10) . . . . ?
C115 C116 C117 C118 0.6(10) . . . . ?
C121 C116 C117 C118 -176.3(7) . . . . ?
C116 C117 C118 C119 1.1(11) . . . . ?
C116 C117 C118 C125 178.8(7) . . . . ?
C117 C118 C119 C120 -2.3(11) . . . . ?
C125 C118 C119 C120 180.0(7) . . . . ?
C116 C115 C120 C119 0.1(11) . . . . ?
O19 C115 C120 C119 176.2(6) . . . . ?
C116 C115 C120 C126 -176.4(7) . . . . ?
O19 C115 C120 C126 -0.2(10) . . . . ?
C118 C119 C120 C115 1.7(11) . . . . ?
C118 C119 C120 C126 178.1(7) . . . . ?
C122 O20 C121 C116 64.8(9) . . . . ?
C117 C116 C121 O20 -120.3(8) . . . . ?
C115 C116 C121 O20 62.9(9) . . . . ?
C121 O20 C122 C123 172.0(7) . . . . ?
O20 C122 C123 C124 -24(33) . . . . ?
C127 O21 C126 C120 -175.5(8) . . . . ?
C115 C120 C126 O21 179.8(7) . . . . ?
C119 C120 C126 O21 3.4(11) . . . . ?
C126 O21 C127 C128 70.1(12) . . . . ?
O21 C127 C128 C129 -3(27) . . . . ?
C22 O22 C130 C135 -101.7(8) . . . . ?
C22 O22 C130 C131 80.7(8) . . . . ?
C135 C130 C131 C132 -3.9(11) . . . . ?
O22 C130 C131 C132 173.5(6) . . . . ?
C135 C130 C131 C136 -179.0(8) . . . . ?
O22 C130 C131 C136 -1.6(10) . . . . ?
C130 C131 C132 C133 2.4(12) . . . . ?
C136 C131 C132 C133 177.3(8) . . . . ?
C131 C132 C133 C134 -0.3(13) . . . . ?
C131 C132 C133 C140 178.7(8) . . . . ?
C132 C133 C134 C135 -0.5(14) . . . . ?
C140 C133 C134 C135 -179.6(8) . . . . ?
C131 C130 C135 C134 3.2(12) . . . . ?
O22 C130 C135 C134 -174.3(7) . . . . ?
C131 C130 C135 C141 -179.2(8) . . . . ?
O22 C130 C135 C141 3.3(11) . . . . ?
C133 C134 C135 C130 -0.8(13) . . . . ?
C133 C134 C135 C141 -178.3(10) . . . . ?
C137 O23 C136 C131 -179.1(8) . . . . ?
C132 C131 C136 O23 -0.9(12) . . . . ?
C130 C131 C136 O23 173.8(7) . . . . ?
C136 O23 C137 C138 176.2(9) . . . . ?
O23 C137 C138 C139 104(100) . . . . ?
C130 C135 C141 O24 61.1(12) . . . . ?
C134 C135 C141 O24 -121.6(10) . . . . ?
C135 C141 O24 C142 73.4(13) . . . . ?
C141 O24 C142 C143 -171.6(12) . . . . ?
O24 C142 C143 C144 93(11) . . . . ?
