#------------------------------------------------------------------------------
#$Date: 2017-09-19 06:05:39 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229199.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_7229199
loop_
_publ_author_name
'Burrows, Andrew D.'
'Chan, Siobhan'
'Gee, William J.'
'Mahon, Mary F.'
'Richardson, Christopher'
'Sebestyen, Viorica M.'
'Turski, Domenyk'
'Warren, Mark R.'
_publ_section_title
;
 The impact of N,N′-ditopic ligand length and geometry on the
 structures of zinc-based mixed-linker metal--organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01447C
_journal_year                    2017
_chemical_formula_moiety         '2(C42 H28 N8 O8 Zn2), 4(C3 H7 N O)'
_chemical_formula_sum            'C96 H84 N20 O20 Zn4'
_chemical_formula_weight         2099.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5520(2)
_cell_length_b                   18.8640(2)
_cell_length_c                   29.4330(3)
_cell_measurement_reflns_used    129821
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9190.07(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski, Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            125929
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.523
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         20994
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+5.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0782
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16236
_reflns_number_total             20994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01447c2.cif
_cod_data_source_block           Cpd-1-h09adb09
_cod_database_code               7229199
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(9) 0.488(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C89-O19 \\sim C89A-O19A \\sim C86-O20
 with sigma of 0.02
 C89-N19 \\sim C89A-N19 \\sim C86-N20
 with sigma of 0.02
 N19-C90 \\sim N19-C91 \\sim N19-C90A \\sim N19-C91A \\sim N20-C87
 with sigma of 0.02
 O19-C90 \\sim O20-C87
 with sigma of 0.02
4. Others
 Fixed Sof: O19(0.65) O19A(0.35) C89(0.65) H89(0.65) C90(0.65) H90A(0.65)
 H90B(0.65) H90C(0.65) C91(0.65) H91A(0.65) H91B(0.65) H91C(0.65) C89A(0.35)
 H89A(0.35) C90A(0.35) H90D(0.35) H90E(0.35) H90F(0.35) C91A(0.35) H91D(0.35)
 H91E(0.35) H91F(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N11(H11A), N14(H14), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7),
 C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20),
  C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C31(H31), C32(H32),
 C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
  C46(H46), C47(H47), C49(H49), C52(H52), C53(H53), C54(H54), C55(H55),
 C59(H59), C60(H60), C62(H62), C63(H63), C67(H67), C68(H68), C70(H70), C71(H71),
  C73(H73), C74(H74), C76(H76), C77(H77), C79(H79), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C89(H89), C92(H92), C95(H95), C89A(H89A)
5.b Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,
 H97B,H97C), C90A(H90D,H90E,H90F), C91A(H91D,H91E,H91F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65557(3) -0.11310(2) 0.23374(2) 0.02195(12) Uani 1 1 d . . . .
Zn2 Zn 0.84477(3) 0.01662(2) 0.23508(2) 0.02281(12) Uani 1 1 d . . . .
Zn3 Zn 0.78467(3) 0.43797(3) 0.48210(2) 0.02102(11) Uani 1 1 d . . . .
Zn4 Zn 0.90646(3) 0.43660(3) -0.01688(2) 0.02178(12) Uani 1 1 d . . . .
O1 O 0.62216(19) -0.01047(15) 0.23510(12) 0.0316(8) Uani 1 1 d . . . .
O2 O 0.73158(18) 0.05721(16) 0.22802(11) 0.0299(7) Uani 1 1 d . . . .
O3 O 0.38273(19) 0.28312(16) 0.27139(11) 0.0291(7) Uani 1 1 d . . . .
O4 O 0.4884(2) 0.35376(15) 0.27732(11) 0.0307(8) Uani 1 1 d . . . .
O5 O 0.7703(2) -0.13484(18) 0.25040(11) 0.0369(8) Uani 1 1 d . . . .
O6 O 0.8864(2) -0.08135(15) 0.23714(12) 0.0340(8) Uani 1 1 d . . . .
O7 O 0.9777(2) -0.45736(17) 0.26522(17) 0.0604(12) Uani 1 1 d . . . .
O8 O 1.0915(2) -0.39580(16) 0.25904(12) 0.0384(9) Uani 1 1 d . . . .
O9 O 0.9611(2) 0.34291(18) -0.02497(11) 0.0422(9) Uani 1 1 d . . . .
O10 O 1.0661(3) 0.41037(19) -0.00870(15) 0.0605(12) Uani 1 1 d . . . .
O11 O 1.29289(19) 0.10163(18) 0.01804(12) 0.0378(8) Uani 1 1 d . . . .
O12 O 1.1803(2) 0.03993(15) 0.02966(10) 0.0299(8) Uani 1 1 d . . . .
O13 O 0.9401(2) 0.53500(16) -0.00293(11) 0.0338(8) Uani 1 1 d . . . .
O14 O 0.82880(18) 0.59870(17) -0.01397(11) 0.0328(8) Uani 1 1 d . . . .
O15 O 1.1690(2) 0.83894(16) 0.00704(11) 0.0353(8) Uani 1 1 d . . . .
O16 O 1.0640(2) 0.90312(16) 0.02730(12) 0.0386(9) Uani 1 1 d . . . .
O17 O 0.7092(2) 0.22297(17) 0.15053(11) 0.0385(8) Uani 1 1 d . . . .
O18 O 1.2198(3) 0.2147(2) 0.13323(14) 0.0552(10) Uani 1 1 d . . . .
O19 O 0.3660(8) -0.2807(11) 0.1014(9) 0.040(4) Uani 0.65 1 d D P A 1
O20 O 0.8533(2) -0.2889(2) 0.12841(13) 0.0506(10) Uani 1 1 d D . . .
O19A O 0.3707(14) -0.297(2) 0.0954(17) 0.045(9) Uani 0.35 1 d D P B 2
N1 N 0.6791(2) -0.10452(18) 0.16309(12) 0.0246(8) Uani 1 1 d . . . .
N2 N 0.7839(2) -0.1351(2) 0.00321(13) 0.0335(10) Uani 1 1 d . . . .
N3 N 0.7806(2) -0.1224(2) -0.04126(13) 0.0350(10) Uani 1 1 d . . . .
H3 H 0.8088 -0.1463 -0.0614 0.057(18) Uiso 1 1 calc R . . .
N4 N 0.6756(2) -0.0226(2) -0.19106(13) 0.0312(9) Uani 1 1 d . . . .
N5 N 0.8571(2) 0.02071(19) 0.16228(12) 0.0267(8) Uani 1 1 d . . . .
N6 N 0.9558(2) -0.0008(2) -0.00162(13) 0.0317(9) Uani 1 1 d . . . .
H6 H 0.9856 -0.0326 0.0124 0.034(14) Uiso 1 1 calc R . . .
N7 N 0.9597(2) 0.0112(2) -0.04624(12) 0.0351(10) Uani 1 1 d . . . .
N8 N 0.8705(2) 0.11309(19) -0.19405(12) 0.0270(9) Uani 1 1 d . . . .
N9 N 0.7893(2) 0.41996(18) 0.40991(11) 0.0233(8) Uani 1 1 d . . . .
N10 N 0.7784(2) 0.31407(19) 0.25182(12) 0.0292(9) Uani 1 1 d . . . .
N11 N 0.7961(2) 0.31523(19) 0.20743(12) 0.0277(9) Uani 1 1 d . . . .
H11A H 0.7792 0.2829 0.1881 0.037(13) Uiso 1 1 calc R . . .
N12 N 0.9020(2) 0.41481(19) 0.05676(12) 0.0295(9) Uani 1 1 d . . . .
N13 N 0.8955(2) 0.45685(18) -0.08919(12) 0.0246(8) Uani 1 1 d . . . .
N14 N 0.8871(2) 0.5594(2) -0.24993(12) 0.0272(9) Uani 1 1 d . . . .
H14 H 0.9149 0.5917 -0.2351 0.07(2) Uiso 1 1 calc R . . .
N15 N 0.8726(2) 0.5621(2) -0.29472(12) 0.0290(9) Uani 1 1 d . . . .
N16 N 0.7902(2) 0.45940(18) -0.44520(12) 0.0262(8) Uani 1 1 d . . . .
N17 N 0.5752(2) 0.2099(2) 0.13732(14) 0.0352(10) Uani 1 1 d . . . .
N18 N 1.0821(3) 0.2175(2) 0.12587(15) 0.0419(11) Uani 1 1 d . . . .
N19 N 0.5036(3) -0.2894(2) 0.10884(14) 0.0360(10) Uiso 1 1 d D . . .
N20 N 0.9915(3) -0.2888(2) 0.13156(14) 0.0399(11) Uani 1 1 d D . . .
C1 C 0.7301(3) -0.1493(2) 0.14257(15) 0.0292(11) Uani 1 1 d . . . .
H1 H 0.7539 -0.1860 0.1601 0.035 Uiso 1 1 calc R . . .
C2 C 0.7496(3) -0.1446(2) 0.09733(16) 0.0310(11) Uani 1 1 d . . . .
H2 H 0.7868 -0.1771 0.0844 0.037 Uiso 1 1 calc R . . .
C3 C 0.7146(3) -0.0920(2) 0.07042(14) 0.0252(10) Uani 1 1 d . . . .
C4 C 0.6604(3) -0.0461(2) 0.09162(15) 0.0291(10) Uani 1 1 d . . . .
H4 H 0.6346 -0.0095 0.0748 0.035 Uiso 1 1 calc R . . .
C5 C 0.6447(3) -0.0546(2) 0.13705(15) 0.0297(10) Uani 1 1 d . . . .
H5 H 0.6072 -0.0233 0.1509 0.036 Uiso 1 1 calc R . . .
C6 C 0.7319(3) -0.0877(2) 0.02175(15) 0.0277(10) Uani 1 1 d . . . .
C7 C 0.6978(3) -0.0444(2) -0.01202(16) 0.0293(11) Uani 1 1 d . . . .
H7 H 0.6609 -0.0064 -0.0079 0.035 Uiso 1 1 calc R . . .
C8 C 0.7294(3) -0.0688(2) -0.05237(16) 0.0302(11) Uani 1 1 d . . . .
C9 C 0.7114(3) -0.0518(2) -0.09997(15) 0.0295(11) Uani 1 1 d . . . .
C10 C 0.6726(3) 0.0099(3) -0.11249(17) 0.0387(13) Uani 1 1 d . . . .
H10 H 0.6566 0.0434 -0.0901 0.046 Uiso 1 1 calc R . . .
C11 C 0.6573(3) 0.0224(2) -0.15803(15) 0.0356(11) Uani 1 1 d . . . .
H11 H 0.6323 0.0660 -0.1661 0.043 Uiso 1 1 calc R . . .
C12 C 0.7105(3) -0.0836(2) -0.17832(15) 0.0358(12) Uani 1 1 d . . . .
H12 H 0.7227 -0.1176 -0.2011 0.043 Uiso 1 1 calc R . . .
C13 C 0.7297(3) -0.0996(3) -0.13407(17) 0.0366(12) Uani 1 1 d . . . .
H13 H 0.7553 -0.1433 -0.1269 0.044 Uiso 1 1 calc R . . .
C14 C 0.4590(3) 0.2934(2) 0.27254(15) 0.0244(10) Uani 1 1 d . . . .
C15 C 0.5125(3) 0.2299(2) 0.26607(15) 0.0231(10) Uani 1 1 d . . . .
C16 C 0.4773(3) 0.1635(2) 0.26244(17) 0.0293(11) Uani 1 1 d . . . .
H16 H 0.4206 0.1582 0.2659 0.035 Uiso 1 1 calc R . . .
C17 C 0.5253(3) 0.1044(2) 0.25373(16) 0.0295(11) Uani 1 1 d . . . .
H17 H 0.5012 0.0588 0.2518 0.035 Uiso 1 1 calc R . . .
C18 C 0.6081(3) 0.1116(2) 0.24788(14) 0.0209(9) Uani 1 1 d . . . .
C19 C 0.6437(3) 0.1787(2) 0.25266(15) 0.0249(10) Uani 1 1 d . . . .
H19 H 0.7005 0.1842 0.2495 0.030 Uiso 1 1 calc R . . .
C20 C 0.5952(3) 0.2371(2) 0.26202(15) 0.0245(10) Uani 1 1 d . . . .
H20 H 0.6193 0.2824 0.2657 0.029 Uiso 1 1 calc R . . .
C21 C 0.6592(3) 0.0481(2) 0.23611(14) 0.0220(9) Uani 1 1 d . . . .
C22 C 0.9099(3) -0.0211(2) 0.14020(16) 0.0329(11) Uani 1 1 d . . . .
H22 H 0.9373 -0.0566 0.1571 0.039 Uiso 1 1 calc R . . .
C23 C 0.9265(3) -0.0156(3) 0.09485(16) 0.0342(11) Uani 1 1 d . . . .
H23 H 0.9651 -0.0462 0.0813 0.041 Uiso 1 1 calc R . . .
C24 C 0.8866(3) 0.0349(2) 0.06861(15) 0.0264(10) Uani 1 1 d . . . .
C25 C 0.8321(3) 0.0785(2) 0.09113(16) 0.0324(11) Uani 1 1 d . . . .
H25 H 0.8037 0.1142 0.0749 0.039 Uiso 1 1 calc R . . .
C26 C 0.8194(3) 0.0699(2) 0.13712(16) 0.0312(11) Uani 1 1 d . . . .
H26 H 0.7819 0.1005 0.1518 0.037 Uiso 1 1 calc R . . .
C27 C 0.9009(3) 0.0412(2) 0.02012(16) 0.0279(10) Uani 1 1 d . . . .
C28 C 0.8683(3) 0.0832(2) -0.01378(15) 0.0295(11) Uani 1 1 d . . . .
H28 H 0.8283 0.1189 -0.0104 0.035 Uiso 1 1 calc R . . .
C29 C 0.9060(3) 0.0625(3) -0.05387(15) 0.0296(10) Uani 1 1 d . . . .
C30 C 0.8942(3) 0.0845(2) -0.10159(15) 0.0291(11) Uani 1 1 d . . . .
C31 C 0.8377(3) 0.1339(2) -0.11623(15) 0.0300(11) Uani 1 1 d . . . .
H31 H 0.8062 0.1592 -0.0947 0.036 Uiso 1 1 calc R . . .
C32 C 0.8275(3) 0.1462(2) -0.16243(16) 0.0308(11) Uani 1 1 d . . . .
H32 H 0.7880 0.1798 -0.1718 0.037 Uiso 1 1 calc R . . .
C33 C 0.9287(3) 0.0684(3) -0.17996(16) 0.0356(11) Uani 1 1 d . . . .
H33 H 0.9621 0.0466 -0.2022 0.043 Uiso 1 1 calc R . . .
C34 C 0.9420(3) 0.0529(3) -0.13520(16) 0.0368(12) Uani 1 1 d . . . .
H34 H 0.9836 0.0207 -0.1269 0.044 Uiso 1 1 calc R . . .
C35 C 1.0149(3) -0.4017(3) 0.25984(17) 0.0331(12) Uani 1 1 d . . . .
C36 C 0.9698(3) -0.3326(2) 0.25531(16) 0.0273(11) Uani 1 1 d . . . .
C37 C 0.8867(3) -0.3312(3) 0.25488(18) 0.0364(13) Uani 1 1 d . . . .
H37 H 0.8575 -0.3744 0.2572 0.044 Uiso 1 1 calc R . . .
C38 C 0.8449(3) -0.2680(2) 0.25109(15) 0.0274(10) Uani 1 1 d . . . .
H38 H 0.7875 -0.2676 0.2510 0.033 Uiso 1 1 calc R . . .
C39 C 0.8881(3) -0.2049(2) 0.24737(14) 0.0228(10) Uani 1 1 d . . . .
C40 C 0.9716(3) -0.2055(2) 0.24748(16) 0.0286(11) Uani 1 1 d . . . .
H40 H 1.0006 -0.1623 0.2444 0.034 Uiso 1 1 calc R . . .
C41 C 1.0130(3) -0.2691(2) 0.25203(17) 0.0303(12) Uani 1 1 d . . . .
H41 H 1.0704 -0.2694 0.2529 0.036 Uiso 1 1 calc R . . .
C42 C 0.8440(3) -0.1355(2) 0.24432(13) 0.0222(10) Uani 1 1 d . . . .
C43 C 0.7512(3) 0.3641(2) 0.39078(16) 0.0272(10) Uani 1 1 d . . . .
H43 H 0.7177 0.3354 0.4094 0.033 Uiso 1 1 calc R . . .
C44 C 0.7586(3) 0.3469(2) 0.34577(15) 0.0269(10) Uani 1 1 d . . . .
H44 H 0.7307 0.3069 0.3339 0.032 Uiso 1 1 calc R . . .
C45 C 0.8071(2) 0.3881(2) 0.31720(14) 0.0239(9) Uani 1 1 d . . . .
C46 C 0.8463(3) 0.4453(2) 0.33657(14) 0.0274(10) Uani 1 1 d . . . .
H46 H 0.8800 0.4749 0.3186 0.033 Uiso 1 1 calc R . . .
C47 C 0.8360(3) 0.4589(2) 0.38235(15) 0.0266(10) Uani 1 1 d . . . .
H47 H 0.8637 0.4983 0.3950 0.032 Uiso 1 1 calc R . . .
C48 C 0.8151(3) 0.3713(2) 0.26870(15) 0.0237(9) Uani 1 1 d . . . .
C49 C 0.8561(3) 0.4092(2) 0.23469(14) 0.0250(9) Uani 1 1 d . . . .
H49 H 0.8865 0.4516 0.2381 0.030 Uiso 1 1 calc R . . .
C50 C 0.8427(3) 0.3714(2) 0.19535(15) 0.0251(10) Uani 1 1 d . . . .
C51 C 0.8662(3) 0.3848(2) 0.14811(15) 0.0264(10) Uani 1 1 d . . . .
C52 C 0.8471(3) 0.3372(2) 0.11356(16) 0.0351(11) Uani 1 1 d . . . .
H52 H 0.8214 0.2936 0.1206 0.042 Uiso 1 1 calc R . . .
C53 C 0.8657(3) 0.3537(2) 0.06907(16) 0.0340(12) Uani 1 1 d . . . .
H53 H 0.8523 0.3205 0.0460 0.041 Uiso 1 1 calc R . . .
C54 C 0.9233(3) 0.4586(2) 0.09017(16) 0.0346(12) Uani 1 1 d . . . .
H54 H 0.9512 0.5009 0.0824 0.042 Uiso 1 1 calc R . . .
C55 C 0.9070(3) 0.4459(2) 0.13553(16) 0.0340(11) Uani 1 1 d . . . .
H55 H 0.9237 0.4790 0.1580 0.041 Uiso 1 1 calc R . . .
C57 C 1.0333(4) 0.3518(3) -0.01357(18) 0.0386(13) Uani 1 1 d . . . .
C58 C 1.0817(3) 0.2849(2) -0.00410(16) 0.0287(11) Uani 1 1 d . . . .
C59 C 1.1636(3) 0.2887(2) 0.00445(17) 0.0368(12) Uani 1 1 d . . . .
H59 H 1.1898 0.3335 0.0044 0.044 Uiso 1 1 calc R . . .
C60 C 1.2075(3) 0.2283(2) 0.01307(16) 0.0314(11) Uani 1 1 d . . . .
H60 H 1.2640 0.2315 0.0183 0.038 Uiso 1 1 calc R . . .
C61 C 1.1694(3) 0.1625(2) 0.01413(15) 0.0245(10) Uani 1 1 d . . . .
C62 C 1.0872(3) 0.1587(2) 0.00647(15) 0.0259(11) Uani 1 1 d . . . .
H62 H 1.0602 0.1143 0.0078 0.031 Uiso 1 1 calc R . . .
C63 C 1.0445(3) 0.2195(3) -0.00306(16) 0.0315(12) Uani 1 1 d . . . .
H63 H 0.9882 0.2164 -0.0090 0.038 Uiso 1 1 calc R . . .
C64 C 1.2183(3) 0.0962(2) 0.02137(14) 0.0242(10) Uani 1 1 d . . . .
C65 C 0.9017(3) 0.5922(2) -0.00530(14) 0.0233(10) Uani 1 1 d . . . .
C66 C 0.9500(3) 0.6585(2) 0.00182(15) 0.0226(10) Uani 1 1 d . . . .
C67 C 1.0338(3) 0.6547(2) 0.00088(17) 0.0313(12) Uani 1 1 d . . . .
H67 H 1.0593 0.6100 -0.0029 0.038 Uiso 1 1 calc R . . .
C68 C 1.0803(3) 0.7147(2) 0.00534(17) 0.0318(12) Uani 1 1 d . . . .
H68 H 1.1375 0.7116 0.0041 0.038 Uiso 1 1 calc R . . .
C69 C 1.0428(3) 0.7800(2) 0.01172(15) 0.0234(10) Uani 1 1 d . . . .
C70 C 0.9597(3) 0.7841(2) 0.01320(16) 0.0261(10) Uani 1 1 d . . . .
H70 H 0.9343 0.8287 0.0180 0.031 Uiso 1 1 calc R . . .
C71 C 0.9126(3) 0.7237(2) 0.00777(15) 0.0273(11) Uani 1 1 d . . . .
H71 H 0.8554 0.7269 0.0081 0.033 Uiso 1 1 calc R . . .
C72 C 1.0951(3) 0.8460(2) 0.01540(15) 0.0248(10) Uani 1 1 d . . . .
C73 C 0.9271(3) 0.5141(2) -0.10939(15) 0.0269(10) Uani 1 1 d . . . .
H73 H 0.9595 0.5451 -0.0916 0.032 Uiso 1 1 calc R . . .
C74 C 0.9151(3) 0.5307(2) -0.15459(15) 0.0297(10) Uani 1 1 d . . . .
H74 H 0.9386 0.5721 -0.1672 0.036 Uiso 1 1 calc R . . .
C75 C 0.8680(2) 0.4860(2) -0.18147(14) 0.0229(9) Uani 1 1 d . . . .
C76 C 0.8367(3) 0.4258(2) -0.16059(15) 0.0295(10) Uani 1 1 d . . . .
H76 H 0.8052 0.3932 -0.1776 0.035 Uiso 1 1 calc R . . .
C77 C 0.8512(3) 0.4137(2) -0.11532(15) 0.0294(10) Uani 1 1 d . . . .
H77 H 0.8287 0.3724 -0.1018 0.035 Uiso 1 1 calc R . . .
C78 C 0.8543(2) 0.5012(2) -0.22987(15) 0.0242(9) Uani 1 1 d . . . .
C79 C 0.8159(3) 0.4640(2) -0.26376(16) 0.0277(10) Uani 1 1 d . . . .
H79 H 0.7868 0.4208 -0.2609 0.033 Uiso 1 1 calc R . . .
C80 C 0.8292(3) 0.5038(2) -0.30375(15) 0.0244(10) Uani 1 1 d . . . .
C81 C 0.8106(3) 0.4880(2) -0.35196(15) 0.0261(10) Uani 1 1 d . . . .
C82 C 0.8439(3) 0.5308(2) -0.38524(14) 0.0326(11) Uani 1 1 d . . . .
H82 H 0.8737 0.5718 -0.3768 0.039 Uiso 1 1 calc R . . .
C83 C 0.8341(3) 0.5145(2) -0.43018(15) 0.0346(11) Uani 1 1 d . . . .
H83 H 0.8598 0.5439 -0.4520 0.042 Uiso 1 1 calc R . . .
C84 C 0.7565(3) 0.4192(2) -0.41302(16) 0.0311(11) Uani 1 1 d . . . .
H84 H 0.7246 0.3799 -0.4224 0.037 Uiso 1 1 calc R . . .
C85 C 0.7651(3) 0.4312(3) -0.36686(16) 0.0313(11) Uani 1 1 d . . . .
H85 H 0.7400 0.4004 -0.3455 0.038 Uiso 1 1 calc R . . .
C86 C 0.9193(4) -0.2591(3) 0.13031(19) 0.0516(16) Uani 1 1 d D . . .
H86 H 0.9182 -0.2088 0.1310 0.062 Uiso 1 1 calc R . . .
C87 C 0.9984(4) -0.3658(3) 0.1317(2) 0.0559(16) Uani 1 1 d D . . .
H87A H 0.9444 -0.3869 0.1331 0.084 Uiso 1 1 calc GR . . .
H87B H 1.0299 -0.3808 0.1582 0.084 Uiso 1 1 calc GR . . .
H87C H 1.0256 -0.3814 0.1039 0.084 Uiso 1 1 calc GR . . .
C88 C 1.0658(4) -0.2491(4) 0.1333(2) 0.0614(18) Uani 1 1 d . . . .
H88A H 1.0538 -0.1983 0.1311 0.092 Uiso 1 1 calc GR . . .
H88B H 1.1006 -0.2631 0.1079 0.092 Uiso 1 1 calc GR . . .
H88C H 1.0936 -0.2588 0.1620 0.092 Uiso 1 1 calc GR . . .
C89 C 0.4349(5) -0.2565(4) 0.1060(2) 0.0326(17) Uani 0.65 1 d D P A 1
H89 H 0.4380 -0.2063 0.1078 0.039 Uiso 0.65 1 calc R P A 1
C90 C 0.5016(5) -0.3691(4) 0.1065(3) 0.050(2) Uani 0.65 1 d D P A 1
H90A H 0.4455 -0.3854 0.1081 0.076 Uiso 0.65 1 calc GR P A 1
H90B H 0.5322 -0.3888 0.1320 0.076 Uiso 0.65 1 calc GR P A 1
H90C H 0.5258 -0.3848 0.0778 0.076 Uiso 0.65 1 calc GR P A 1
C91 C 0.5808(5) -0.2571(5) 0.1132(3) 0.044(2) Uani 0.65 1 d D P A 1
H91A H 0.5750 -0.2055 0.1112 0.067 Uiso 0.65 1 calc GR P A 1
H91B H 0.6162 -0.2737 0.0888 0.067 Uiso 0.65 1 calc GR P A 1
H91C H 0.6044 -0.2697 0.1427 0.067 Uiso 0.65 1 calc GR P A 1
C92 C 1.1530(4) 0.1863(3) 0.13011(19) 0.0534(15) Uani 1 1 d . . . .
H92 H 1.1526 0.1359 0.1309 0.064 Uiso 1 1 calc R . . .
C93 C 1.0069(4) 0.1791(4) 0.1228(2) 0.069(2) Uani 1 1 d . . . .
H93A H 1.0171 0.1283 0.1268 0.103 Uiso 1 1 calc GR . . .
H93B H 0.9825 0.1872 0.0929 0.103 Uiso 1 1 calc GR . . .
H93C H 0.9699 0.1957 0.1465 0.103 Uiso 1 1 calc GR . . .
C94 C 1.0778(4) 0.2939(3) 0.1242(2) 0.0533(16) Uani 1 1 d . . . .
H94A H 1.0445 0.3111 0.1494 0.080 Uiso 1 1 calc GR . . .
H94B H 1.0535 0.3086 0.0953 0.080 Uiso 1 1 calc GR . . .
H94C H 1.1323 0.3137 0.1267 0.080 Uiso 1 1 calc GR . . .
C95 C 0.6402(3) 0.2466(3) 0.14850(17) 0.0391(13) Uani 1 1 d . . . .
H95 H 0.6329 0.2953 0.1556 0.047 Uiso 1 1 calc R . . .
C96 C 0.5814(4) 0.1341(3) 0.12827(18) 0.0448(14) Uani 1 1 d . . . .
H96A H 0.6362 0.1179 0.1353 0.067 Uiso 1 1 calc GR . . .
H96B H 0.5695 0.1251 0.0962 0.067 Uiso 1 1 calc GR . . .
H96C H 0.5425 0.1085 0.1473 0.067 Uiso 1 1 calc GR . . .
C97 C 0.4940(3) 0.2408(3) 0.1358(2) 0.0542(16) Uani 1 1 d . . . .
H97A H 0.4974 0.2919 0.1417 0.081 Uiso 1 1 calc GR . . .
H97B H 0.4601 0.2185 0.1591 0.081 Uiso 1 1 calc GR . . .
H97C H 0.4702 0.2327 0.1058 0.081 Uiso 1 1 calc GR . . .
C89A C 0.4391(11) -0.3206(9) 0.0993(5) 0.055(5) Uani 0.35 1 d D P B 2
H89A H 0.4440 -0.3702 0.0943 0.066 Uiso 0.35 1 calc R P B 2
C90A C 0.5877(9) -0.3145(11) 0.1120(6) 0.064(5) Uani 0.35 1 d D P A 2
H90D H 0.5907 -0.3638 0.1017 0.096 Uiso 0.35 1 calc GR P A 2
H90E H 0.6061 -0.3114 0.1435 0.096 Uiso 0.35 1 calc GR P A 2
H90F H 0.6223 -0.2849 0.0927 0.096 Uiso 0.35 1 calc GR P A 2
C91A C 0.5008(10) -0.2077(7) 0.1125(5) 0.047(4) Uani 0.35 1 d D P A 2
H91D H 0.4925 -0.1873 0.0822 0.070 Uiso 0.35 1 calc GR P A 2
H91E H 0.5520 -0.1904 0.1251 0.070 Uiso 0.35 1 calc GR P A 2
H91F H 0.4562 -0.1937 0.1325 0.070 Uiso 0.35 1 calc GR P A 2
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
O1 Zn1 O3 146.02(12) . 4_645
O1 Zn1 O4 88.92(11) . 4_645
O1 Zn1 N1 89.81(14) . .
O1 Zn1 N8 85.74(14) . 2_655
O1 Zn1 C14 116.99(14) . 4_645
O3 Zn1 O4 57.12(11) 4_645 4_645
O3 Zn1 N1 93.27(13) 4_645 .
O3 Zn1 N8 90.62(13) 4_645 2_655
O3 Zn1 C14 29.06(13) 4_645 4_645
O4 Zn1 C14 28.28(12) 4_645 4_645
O5 Zn1 O1 116.88(14) . .
O5 Zn1 O3 96.60(13) . 4_645
O5 Zn1 O4 152.80(12) . 4_645
O5 Zn1 N1 94.66(14) . .
O5 Zn1 N8 87.05(14) . 2_655
O5 Zn1 C14 124.80(14) . 4_645
N1 Zn1 O4 93.85(12) . 4_645
N1 Zn1 N8 175.54(14) . 2_655
N1 Zn1 C14 96.68(13) . 4_645
N8 Zn1 O4 86.43(12) 2_655 4_645
N8 Zn1 C14 85.67(13) 2_655 4_645
O2 Zn2 N4 86.59(13) . 2_655
O2 Zn2 N5 88.42(13) . .
O6 Zn2 O2 132.61(13) . .
O6 Zn2 N4 94.09(14) . 2_655
O6 Zn2 N5 91.78(14) . .
O8 Zn2 O2 100.74(14) 4_755 .
O8 Zn2 O6 126.65(14) 4_755 .
O8 Zn2 N4 87.23(14) 4_755 2_655
O8 Zn2 N5 90.38(14) 4_755 .
N5 Zn2 N4 173.97(14) . 2_655
O12 Zn3 O15 141.45(13) 4_755 4_745
O12 Zn3 N9 88.34(12) 4_755 .
O12 Zn3 N16 88.84(12) 4_755 1_556
O14 Zn3 O12 126.99(13) 2_665 4_755
O14 Zn3 O15 91.55(14) 2_665 4_745
O14 Zn3 N9 92.07(14) 2_665 .
O14 Zn3 N16 92.69(14) 2_665 1_556
O15 Zn3 N9 89.81(13) 4_745 .
O15 Zn3 N16 90.01(13) 4_745 1_556
N9 Zn3 N16 175.24(14) . 1_556
O9 Zn4 O11 95.96(16) . 3_455
O9 Zn4 N12 88.13(14) . .
O9 Zn4 N13 94.40(13) . .
O11 Zn4 N12 85.35(15) 3_455 .
O11 Zn4 N13 88.19(14) 3_455 .
O13 Zn4 O9 136.53(15) . .
O13 Zn4 O11 126.96(14) . 3_455
O13 Zn4 N12 88.87(14) . .
O13 Zn4 N13 93.54(13) . .
N13 Zn4 N12 173.27(14) . .
C21 O1 Zn1 135.1(3) . .
C21 O2 Zn2 145.3(3) . .
C14 O3 Zn1 99.3(3) . 4_655
C14 O4 Zn1 80.8(3) . 4_655
C42 O5 Zn1 154.7(3) . .
C42 O6 Zn2 124.8(3) . .
C35 O8 Zn2 117.3(3) . 4_745
C57 O9 Zn4 106.3(3) . .
C64 O11 Zn4 154.1(3) . 3
C64 O12 Zn3 128.4(3) . 4_745
C65 O13 Zn4 130.7(3) . .
C65 O14 Zn3 152.8(3) . 2_664
C72 O15 Zn3 103.7(3) . 4_755
C1 N1 Zn1 120.7(3) . .
C1 N1 C5 116.9(4) . .
C5 N1 Zn1 122.4(3) . .
N3 N2 C6 104.5(4) . .
N2 N3 H3 123.3 . .
N2 N3 C8 113.3(4) . .
C8 N3 H3 123.3 . .
C11 N4 Zn2 131.0(3) . 2_654
C11 N4 C12 116.3(4) . .
C12 N4 Zn2 112.7(3) . 2_654
C22 N5 Zn2 121.5(3) . .
C26 N5 Zn2 122.0(3) . .
C26 N5 C22 116.2(4) . .
N7 N6 H6 123.3 . .
N7 N6 C27 113.3(4) . .
C27 N6 H6 123.3 . .
C29 N7 N6 104.8(4) . .
C32 N8 Zn1 125.5(3) . 2_654
C32 N8 C33 117.6(4) . .
C33 N8 Zn1 116.4(3) . 2_654
C43 N9 Zn3 121.2(3) . .
C47 N9 Zn3 122.1(3) . .
C47 N9 C43 116.4(4) . .
C48 N10 N11 104.5(4) . .
N10 N11 H11A 123.4 . .
N10 N11 C50 113.1(4) . .
C50 N11 H11A 123.4 . .
C53 N12 Zn4 116.0(3) . .
C54 N12 Zn4 126.9(3) . .
C54 N12 C53 116.7(4) . .
C73 N13 Zn4 123.0(3) . .
C77 N13 Zn4 120.1(3) . .
C77 N13 C73 116.7(4) . .
N15 N14 H14 123.6 . .
N15 N14 C78 112.8(4) . .
C78 N14 H14 123.6 . .
N14 N15 C80 105.0(4) . .
C83 N16 Zn3 119.3(3) . 1_554
C84 N16 Zn3 124.9(3) . 1_554
C84 N16 C83 115.6(4) . .
C95 N17 C96 120.2(4) . .
C95 N17 C97 123.1(5) . .
C96 N17 C97 116.7(4) . .
C92 N18 C93 123.3(5) . .
C92 N18 C94 119.6(5) . .
C94 N18 C93 117.1(5) . .
C89 N19 C90 117.1(6) . .
C89 N19 C91 126.0(6) . .
C91 N19 C90 116.9(6) . .
C89A N19 C90A 132.0(13) . .
C89A N19 C91A 117.3(11) . .
C90A N19 C91A 110.1(11) . .
C86 N20 C87 119.6(5) . .
C86 N20 C88 123.6(5) . .
C88 N20 C87 116.8(5) . .
N1 C1 H1 118.5 . .
N1 C1 C2 123.1(4) . .
C2 C1 H1 118.5 . .
C1 C2 H2 120.0 . .
C1 C2 C3 119.9(4) . .
C3 C2 H2 120.0 . .
C2 C3 C6 120.9(4) . .
C4 C3 C2 117.0(4) . .
C4 C3 C6 122.1(4) . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.1(4) . .
C5 C4 H4 120.5 . .
N1 C5 C4 124.0(4) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C3 118.8(4) . .
N2 C6 C7 110.7(4) . .
C7 C6 C3 130.2(4) . .
C6 C7 H7 127.4 . .
C8 C7 C6 105.3(4) . .
C8 C7 H7 127.4 . .
N3 C8 C7 106.1(4) . .
N3 C8 C9 121.2(4) . .
C7 C8 C9 132.3(5) . .
C10 C9 C8 122.2(4) . .
C10 C9 C13 117.3(4) . .
C13 C9 C8 120.4(4) . .
C9 C10 H10 120.4 . .
C9 C10 C11 119.2(5) . .
C11 C10 H10 120.4 . .
N4 C11 C10 123.9(4) . .
N4 C11 H11 118.0 . .
C10 C11 H11 118.0 . .
N4 C12 H12 118.2 . .
N4 C12 C13 123.6(4) . .
C13 C12 H12 118.2 . .
C9 C13 H13 120.2 . .
C12 C13 C9 119.6(4) . .
C12 C13 H13 120.2 . .
O3 C14 Zn1 51.6(2) . 4_655
O3 C14 C15 117.3(4) . .
O4 C14 Zn1 70.9(2) . 4_655
O4 C14 O3 121.8(4) . .
O4 C14 C15 120.8(4) . .
C15 C14 Zn1 164.5(3) . 4_655
C16 C15 C14 118.9(4) . .
C20 C15 C14 121.2(4) . .
C20 C15 C16 119.8(4) . .
C15 C16 H16 120.0 . .
C15 C16 C17 119.9(4) . .
C17 C16 H16 120.0 . .
C16 C17 H17 119.7 . .
C18 C17 C16 120.5(4) . .
C18 C17 H17 119.7 . .
C17 C18 C19 119.4(4) . .
C17 C18 C21 120.3(4) . .
C19 C18 C21 120.2(4) . .
C18 C19 H19 120.3 . .
C20 C19 C18 119.4(4) . .
C20 C19 H19 120.3 . .
C15 C20 C19 120.9(4) . .
C15 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
O1 C21 C18 115.4(4) . .
O2 C21 O1 126.0(4) . .
O2 C21 C18 118.6(4) . .
N5 C22 H22 118.0 . .
N5 C22 C23 124.0(4) . .
C23 C22 H22 118.0 . .
C22 C23 H23 120.1 . .
C22 C23 C24 119.9(4) . .
C24 C23 H23 120.1 . .
C23 C24 C27 121.6(4) . .
C25 C24 C23 116.6(4) . .
C25 C24 C27 121.8(4) . .
C24 C25 H25 120.1 . .
C26 C25 C24 119.9(4) . .
C26 C25 H25 120.1 . .
N5 C26 C25 123.5(4) . .
N5 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
N6 C27 C24 121.5(4) . .
N6 C27 C28 104.7(4) . .
C28 C27 C24 133.8(4) . .
C27 C28 H28 127.0 . .
C27 C28 C29 106.0(4) . .
C29 C28 H28 127.0 . .
N7 C29 C28 111.1(4) . .
N7 C29 C30 116.9(4) . .
C28 C29 C30 131.9(4) . .
C31 C30 C29 125.0(4) . .
C31 C30 C34 116.5(4) . .
C34 C30 C29 118.5(4) . .
C30 C31 H31 120.0 . .
C30 C31 C32 119.9(4) . .
C32 C31 H31 120.0 . .
N8 C32 C31 122.8(4) . .
N8 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
N8 C33 H33 118.5 . .
N8 C33 C34 123.1(4) . .
C34 C33 H33 118.5 . .
C30 C34 H34 120.0 . .
C33 C34 C30 119.9(4) . .
C33 C34 H34 120.0 . .
O7 C35 O8 125.2(5) . .
O7 C35 C36 120.2(5) . .
O8 C35 C36 114.6(4) . .
C37 C36 C35 120.8(4) . .
C37 C36 C41 119.6(4) . .
C41 C36 C35 119.6(4) . .
C36 C37 H37 119.4 . .
C36 C37 C38 121.2(4) . .
C38 C37 H37 119.4 . .
C37 C38 H38 120.5 . .
C37 C38 C39 119.1(4) . .
C39 C38 H38 120.5 . .
C38 C39 C42 120.0(4) . .
C40 C39 C38 120.4(4) . .
C40 C39 C42 119.6(4) . .
C39 C40 H40 119.9 . .
C39 C40 C41 120.1(4) . .
C41 C40 H40 119.9 . .
C36 C41 H41 120.2 . .
C40 C41 C36 119.5(4) . .
C40 C41 H41 120.2 . .
O5 C42 O6 124.6(4) . .
O5 C42 C39 118.8(4) . .
O6 C42 C39 116.5(4) . .
N9 C43 H43 118.4 . .
N9 C43 C44 123.1(4) . .
C44 C43 H43 118.4 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0(4) . .
C45 C44 H44 120.0 . .
C44 C45 C48 121.1(4) . .
C46 C45 C44 117.1(4) . .
C46 C45 C48 121.8(4) . .
C45 C46 H46 120.4 . .
C45 C46 C47 119.3(4) . .
C47 C46 H46 120.4 . .
N9 C47 C46 124.1(4) . .
N9 C47 H47 118.0 . .
C46 C47 H47 118.0 . .
N10 C48 C45 119.7(4) . .
N10 C48 C49 111.5(4) . .
C49 C48 C45 128.8(4) . .
C48 C49 H49 127.5 . .
C50 C49 C48 105.0(4) . .
C50 C49 H49 127.5 . .
N11 C50 C49 105.9(4) . .
N11 C50 C51 122.3(4) . .
C49 C50 C51 131.7(4) . .
C52 C51 C50 121.4(4) . .
C55 C51 C50 121.8(4) . .
C55 C51 C52 116.9(4) . .
C51 C52 H52 120.1 . .
C53 C52 C51 119.8(4) . .
C53 C52 H52 120.1 . .
N12 C53 C52 123.1(4) . .
N12 C53 H53 118.4 . .
C52 C53 H53 118.4 . .
N12 C54 H54 118.2 . .
N12 C54 C55 123.7(4) . .
C55 C54 H54 118.2 . .
C51 C55 H55 120.1 . .
C54 C55 C51 119.7(4) . .
C54 C55 H55 120.1 . .
O9 C57 C58 116.1(5) . .
O10 C57 O9 124.7(5) . .
O10 C57 C58 119.1(5) . .
C59 C58 C57 120.5(5) . .
C63 C58 C57 120.7(5) . .
C63 C58 C59 118.8(4) . .
C58 C59 H59 119.7 . .
C60 C59 C58 120.6(4) . .
C60 C59 H59 119.7 . .
C59 C60 H60 119.9 . .
C59 C60 C61 120.2(4) . .
C61 C60 H60 119.9 . .
C60 C61 C64 120.0(4) . .
C62 C61 C60 119.3(4) . .
C62 C61 C64 120.7(4) . .
C61 C62 H62 120.1 . .
C63 C62 C61 119.8(4) . .
C63 C62 H62 120.1 . .
C58 C63 H63 119.3 . .
C62 C63 C58 121.3(5) . .
C62 C63 H63 119.3 . .
O11 C64 O12 125.5(4) . .
O11 C64 C61 117.1(4) . .
O12 C64 C61 117.4(4) . .
O13 C65 C66 116.1(4) . .
O14 C65 O13 126.2(4) . .
O14 C65 C66 117.7(4) . .
C67 C66 C65 119.2(4) . .
C71 C66 C65 121.3(4) . .
C71 C66 C67 119.5(4) . .
C66 C67 H67 119.5 . .
C68 C67 C66 121.0(4) . .
C68 C67 H67 119.5 . .
C67 C68 H68 120.3 . .
C67 C68 C69 119.4(4) . .
C69 C68 H68 120.3 . .
C68 C69 C72 118.8(4) . .
C70 C69 C68 119.9(4) . .
C70 C69 C72 121.3(4) . .
C69 C70 H70 119.7 . .
C69 C70 C71 120.6(4) . .
C71 C70 H70 119.7 . .
C66 C71 C70 119.5(4) . .
C66 C71 H71 120.3 . .
C70 C71 H71 120.3 . .
O15 C72 C69 117.0(4) . .
O16 C72 O15 123.4(4) . .
O16 C72 C69 119.7(4) . .
N13 C73 H73 118.2 . .
N13 C73 C74 123.6(4) . .
C74 C73 H73 118.2 . .
C73 C74 H74 120.3 . .
C73 C74 C75 119.4(4) . .
C75 C74 H74 120.3 . .
C74 C75 C78 121.2(4) . .
C76 C75 C74 116.8(4) . .
C76 C75 C78 121.9(4) . .
C75 C76 H76 120.0 . .
C77 C76 C75 120.0(4) . .
C77 C76 H76 120.0 . .
N13 C77 C76 123.5(4) . .
N13 C77 H77 118.3 . .
C76 C77 H77 118.3 . .
N14 C78 C75 121.1(4) . .
N14 C78 C79 106.4(4) . .
C79 C78 C75 132.4(4) . .
C78 C79 H79 127.4 . .
C78 C79 C80 105.1(4) . .
C80 C79 H79 127.4 . .
N15 C80 C79 110.8(4) . .
N15 C80 C81 117.7(4) . .
C79 C80 C81 131.2(4) . .
C82 C81 C80 118.6(4) . .
C85 C81 C80 124.9(4) . .
C85 C81 C82 116.4(4) . .
C81 C82 H82 119.8 . .
C83 C82 C81 120.4(4) . .
C83 C82 H82 119.8 . .
N16 C83 C82 123.8(4) . .
N16 C83 H83 118.1 . .
C82 C83 H83 118.1 . .
N16 C84 H84 118.0 . .
N16 C84 C85 124.0(4) . .
C85 C84 H84 118.0 . .
C81 C85 C84 119.6(4) . .
C81 C85 H85 120.2 . .
C84 C85 H85 120.2 . .
O20 C86 N20 127.7(5) . .
O20 C86 H86 116.2 . .
N20 C86 H86 116.2 . .
N20 C87 H87A 109.5 . .
N20 C87 H87B 109.5 . .
N20 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
N20 C88 H88A 109.5 . .
N20 C88 H88B 109.5 . .
N20 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O19 C89 N19 129.6(11) . .
O19 C89 H89 115.2 . .
N19 C89 H89 115.2 . .
N19 C90 H90A 109.5 . .
N19 C90 H90B 109.5 . .
N19 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
N19 C91 H91A 109.5 . .
N19 C91 H91B 109.5 . .
N19 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O18 C92 N18 127.6(5) . .
O18 C92 H92 116.2 . .
N18 C92 H92 116.2 . .
N18 C93 H93A 109.5 . .
N18 C93 H93B 109.5 . .
N18 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N18 C94 H94A 109.5 . .
N18 C94 H94B 109.5 . .
N18 C94 H94C 109.5 . .
H94A C94 H94B 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O17 C95 N17 125.4(5) . .
O17 C95 H95 117.3 . .
N17 C95 H95 117.3 . .
N17 C96 H96A 109.5 . .
N17 C96 H96B 109.5 . .
N17 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N17 C97 H97A 109.5 . .
N17 C97 H97B 109.5 . .
N17 C97 H97C 109.5 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O19A C89A N19 130(2) . .
O19A C89A H89A 115.2 . .
N19 C89A H89A 115.2 . .
N19 C90A H90D 109.5 . .
N19 C90A H90E 109.5 . .
N19 C90A H90F 109.5 . .
H90D C90A H90E 109.5 . .
H90D C90A H90F 109.5 . .
H90E C90A H90F 109.5 . .
N19 C91A H91D 109.5 . .
N19 C91A H91E 109.5 . .
N19 C91A H91F 109.5 . .
H91D C91A H91E 109.5 . .
H91D C91A H91F 109.5 . .
H91E C91A H91F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.014(3) .
Zn1 O3 2.063(3) 4_645
Zn1 O4 2.486(3) 4_645
Zn1 O5 2.004(3) .
Zn1 N1 2.122(4) .
Zn1 N8 2.169(4) 2_655
Zn1 C14 2.597(4) 4_645
Zn2 O2 2.035(3) .
Zn2 O6 1.973(3) .
Zn2 O8 1.968(3) 4_755
Zn2 N4 2.203(4) 2_655
Zn2 N5 2.154(4) .
Zn3 O12 2.039(3) 4_755
Zn3 O14 2.005(3) 2_665
Zn3 O15 2.044(3) 4_745
Zn3 N9 2.153(3) .
Zn3 N16 2.179(4) 1_556
Zn4 O9 2.000(3) .
Zn4 O11 2.014(3) 3_455
Zn4 O13 1.981(3) .
Zn4 N12 2.207(4) .
Zn4 N13 2.170(4) .
O1 C21 1.264(5) .
O2 C21 1.234(5) .
O3 Zn1 2.063(3) 4_655
O3 C14 1.278(5) .
O4 Zn1 2.486(3) 4_655
O4 C14 1.246(5) .
O5 C42 1.232(5) .
O6 C42 1.257(5) .
O7 C35 1.227(6) .
O8 Zn2 1.968(3) 4_745
O8 C35 1.275(6) .
O9 C57 1.251(7) .
O10 C57 1.239(6) .
O11 Zn4 2.014(3) 3
O11 C64 1.243(5) .
O12 Zn3 2.039(3) 4_745
O12 C64 1.258(5) .
O13 C65 1.254(5) .
O14 Zn3 2.005(3) 2_664
O14 C65 1.239(5) .
O15 Zn3 2.044(3) 4_755
O15 C72 1.256(6) .
O16 C72 1.243(5) .
O17 C95 1.228(6) .
O18 C92 1.232(7) .
O19 C89 1.235(15) .
O20 C86 1.229(7) .
O19A C89A 1.22(2) .
N1 C1 1.337(5) .
N1 C5 1.341(5) .
N2 N3 1.332(5) .
N2 C6 1.356(6) .
N3 H3 0.8800 .
N3 C8 1.360(6) .
N4 Zn2 2.203(4) 2_654
N4 C11 1.327(6) .
N4 C12 1.341(6) .
N5 C22 1.344(6) .
N5 C26 1.342(6) .
N6 H6 0.8800 .
N6 N7 1.334(5) .
N6 C27 1.364(6) .
N7 C29 1.333(6) .
N8 Zn1 2.169(4) 2_654
N8 C32 1.328(6) .
N8 C33 1.346(6) .
N9 C43 1.351(5) .
N9 C47 1.339(5) .
N10 N11 1.339(5) .
N10 C48 1.335(5) .
N11 H11A 0.8800 .
N11 C50 1.359(5) .
N12 C53 1.349(6) .
N12 C54 1.331(6) .
N13 C73 1.339(5) .
N13 C77 1.339(6) .
N14 H14 0.8800 .
N14 N15 1.341(5) .
N14 C78 1.358(5) .
N15 C80 1.341(5) .
N16 Zn3 2.179(4) 1_554
N16 C83 1.343(5) .
N16 C84 1.336(6) .
N17 C95 1.320(6) .
N17 C96 1.457(6) .
N17 C97 1.466(6) .
N18 C92 1.319(7) .
N18 C93 1.444(7) .
N18 C94 1.444(7) .
N19 C89 1.300(8) .
N19 C90 1.504(8) .
N19 C91 1.422(8) .
N19 C89A 1.251(15) .
N19 C90A 1.473(14) .
N19 C91A 1.546(13) .
N20 C86 1.320(7) .
N20 C87 1.456(6) .
N20 C88 1.441(7) .
C1 H1 0.9500 .
C1 C2 1.373(6) .
C2 H2 0.9500 .
C2 C3 1.396(6) .
C3 C4 1.394(6) .
C3 C6 1.463(6) .
C4 H4 0.9500 .
C4 C5 1.371(6) .
C5 H5 0.9500 .
C6 C7 1.405(6) .
C7 H7 0.9500 .
C7 C8 1.377(6) .
C8 C9 1.468(6) .
C9 C10 1.379(6) .
C9 C13 1.383(6) .
C10 H10 0.9500 .
C10 C11 1.384(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C12 C13 1.374(6) .
C13 H13 0.9500 .
C14 Zn1 2.597(4) 4_655
C14 C15 1.501(6) .
C15 C16 1.387(6) .
C15 C20 1.381(6) .
C16 H16 0.9500 .
C16 C17 1.392(6) .
C17 H17 0.9500 .
C17 C18 1.387(6) .
C18 C19 1.404(6) .
C18 C21 1.507(6) .
C19 H19 0.9500 .
C19 C20 1.390(6) .
C20 H20 0.9500 .
C22 H22 0.9500 .
C22 C23 1.367(6) .
C23 H23 0.9500 .
C23 C24 1.393(6) .
C24 C25 1.389(6) .
C24 C27 1.452(6) .
C25 H25 0.9500 .
C25 C26 1.379(6) .
C26 H26 0.9500 .
C27 C28 1.384(6) .
C28 H28 0.9500 .
C28 C29 1.391(6) .
C29 C30 1.478(6) .
C30 C31 1.387(6) .
C30 C34 1.400(6) .
C31 H31 0.9500 .
C31 C32 1.390(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C33 C34 1.367(6) .
C34 H34 0.9500 .
C35 C36 1.508(6) .
C36 C37 1.375(7) .
C36 C41 1.399(6) .
C37 H37 0.9500 .
C37 C38 1.383(6) .
C38 H38 0.9500 .
C38 C39 1.392(6) .
C39 C40 1.381(6) .
C39 C42 1.502(6) .
C40 H40 0.9500 .
C40 C41 1.388(6) .
C41 H41 0.9500 .
C43 H43 0.9500 .
C43 C44 1.370(6) .
C44 H44 0.9500 .
C44 C45 1.399(6) .
C45 C46 1.382(6) .
C45 C48 1.468(6) .
C46 H46 0.9500 .
C46 C47 1.382(6) .
C47 H47 0.9500 .
C48 C49 1.405(6) .
C49 H49 0.9500 .
C49 C50 1.377(6) .
C50 C51 1.466(6) .
C51 C52 1.393(6) .
C51 C55 1.386(6) .
C52 H52 0.9500 .
C52 C53 1.381(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C54 C55 1.383(6) .
C55 H55 0.9500 .
C57 C58 1.522(6) .
C58 C59 1.380(7) .
C58 C63 1.379(6) .
C59 H59 0.9500 .
C59 C60 1.376(6) .
C60 H60 0.9500 .
C60 C61 1.393(6) .
C61 C62 1.381(7) .
C61 C64 1.505(6) .
C62 H62 0.9500 .
C62 C63 1.376(6) .
C63 H63 0.9500 .
C65 C66 1.500(6) .
C66 C67 1.388(6) .
C66 C71 1.388(6) .
C67 H67 0.9500 .
C67 C68 1.375(6) .
C68 H68 0.9500 .
C68 C69 1.391(6) .
C69 C70 1.379(6) .
C69 C72 1.521(6) .
C70 H70 0.9500 .
C70 C71 1.390(6) .
C71 H71 0.9500 .
C73 H73 0.9500 .
C73 C74 1.381(6) .
C74 H74 0.9500 .
C74 C75 1.393(6) .
C75 C76 1.391(6) .
C75 C78 1.471(6) .
C76 H76 0.9500 .
C76 C77 1.373(6) .
C77 H77 0.9500 .
C78 C79 1.376(6) .
C79 H79 0.9500 .
C79 C80 1.413(6) .
C80 C81 1.482(6) .
C81 C82 1.384(6) .
C81 C85 1.382(6) .
C82 H82 0.9500 .
C82 C83 1.368(6) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C84 C85 1.385(6) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89 0.9500 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92 0.9500 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95 0.9500 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C89A H89A 0.9500 .
C90A H90D 0.9800 .
C90A H90E 0.9800 .
C90A H90F 0.9800 .
C91A H91D 0.9800 .
C91A H91E 0.9800 .
C91A H91F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O19A 0.88 1.79 2.66(4) 171.2 3_545
N6 H6 O16 0.88 1.83 2.687(5) 164.3 1_545
N11 H11A O17 0.88 1.96 2.811(5) 162.3 .
N14 H14 O4 0.88 1.94 2.752(5) 153.3 2_664
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
Zn1 O1 C21 O2 14.5(7) .
Zn1 O1 C21 C18 -166.2(3) .
Zn1 O3 C14 O4 10.7(5) 4_655
Zn1 O3 C14 C15 -167.0(3) 4_655
Zn1 O4 C14 O3 -8.9(4) 4_655
Zn1 O4 C14 C15 168.8(4) 4_655
Zn1 O5 C42 O6 56.8(10) .
Zn1 O5 C42 C39 -125.8(7) .
Zn1 N1 C1 C2 -177.7(4) .
Zn1 N1 C5 C4 177.9(3) .
Zn1 N8 C32 C31 167.7(3) 2_654
Zn1 N8 C33 C34 -167.8(4) 2_654
Zn1 C14 C15 C16 -45.7(14) 4_655
Zn1 C14 C15 C20 131.9(10) 4_655
Zn2 O2 C21 O1 -37.8(8) .
Zn2 O2 C21 C18 143.0(4) .
Zn2 O6 C42 O5 1.1(6) .
Zn2 O6 C42 C39 -176.4(3) .
Zn2 O8 C35 O7 2.1(7) 4_745
Zn2 O8 C35 C36 179.8(3) 4_745
Zn2 N4 C11 C10 178.3(4) 2_654
Zn2 N4 C12 C13 179.7(4) 2_654
Zn2 N5 C22 C23 -172.8(4) .
Zn2 N5 C26 C25 173.4(3) .
Zn3 O12 C64 O11 -24.6(6) 4_745
Zn3 O12 C64 C61 154.3(3) 4_745
Zn3 O14 C65 O13 21.1(10) 2_664
Zn3 O14 C65 C66 -160.8(5) 2_664
Zn3 O15 C72 O16 0.0(5) 4_755
Zn3 O15 C72 C69 -178.3(3) 4_755
Zn3 N9 C43 C44 -173.8(3) .
Zn3 N9 C47 C46 174.1(3) .
Zn3 N16 C83 C82 -177.5(4) 1_554
Zn3 N16 C84 C85 175.6(4) 1_554
Zn4 O9 C57 O10 -14.8(7) .
Zn4 O9 C57 C58 163.5(3) .
Zn4 O11 C64 O12 3.4(10) 3
Zn4 O11 C64 C61 -175.6(5) 3
Zn4 O13 C65 O14 6.4(7) .
Zn4 O13 C65 C66 -171.8(3) .
Zn4 N12 C53 C52 -170.0(4) .
Zn4 N12 C54 C55 169.2(4) .
Zn4 N13 C73 C74 -174.5(3) .
Zn4 N13 C77 C76 175.1(4) .
O3 C14 C15 C16 -4.5(6) .
O3 C14 C15 C20 173.1(4) .
O4 C14 C15 C16 177.8(4) .
O4 C14 C15 C20 -4.6(7) .
O7 C35 C36 C37 -3.2(8) .
O7 C35 C36 C41 176.0(5) .
O8 C35 C36 C37 178.9(5) .
O8 C35 C36 C41 -1.8(7) .
O9 C57 C58 C59 173.8(5) .
O9 C57 C58 C63 -7.4(7) .
O10 C57 C58 C59 -7.8(7) .
O10 C57 C58 C63 171.0(5) .
O13 C65 C66 C67 13.4(6) .
O13 C65 C66 C71 -168.8(4) .
O14 C65 C66 C67 -164.9(4) .
O14 C65 C66 C71 12.9(6) .
N1 C1 C2 C3 -1.1(7) .
N2 N3 C8 C7 0.8(5) .
N2 N3 C8 C9 -173.7(4) .
N2 C6 C7 C8 1.8(5) .
N3 N2 C6 C3 173.9(4) .
N3 N2 C6 C7 -1.3(5) .
N3 C8 C9 C10 -167.3(5) .
N3 C8 C9 C13 15.9(7) .
N4 C12 C13 C9 1.1(8) .
N5 C22 C23 C24 -1.1(8) .
N6 N7 C29 C28 0.3(5) .
N6 N7 C29 C30 -177.0(4) .
N6 C27 C28 C29 0.6(5) .
N7 N6 C27 C24 178.6(4) .
N7 N6 C27 C28 -0.4(5) .
N7 C29 C30 C31 176.0(4) .
N7 C29 C30 C34 -2.7(7) .
N8 C33 C34 C30 -0.5(8) .
N9 C43 C44 C45 -0.3(7) .
N10 N11 C50 C49 0.0(5) .
N10 N11 C50 C51 -177.2(4) .
N10 C48 C49 C50 -0.2(5) .
N11 N10 C48 C45 178.6(4) .
N11 N10 C48 C49 0.2(5) .
N11 C50 C51 C52 -5.3(7) .
N11 C50 C51 C55 173.5(4) .
N12 C54 C55 C51 -0.1(8) .
N13 C73 C74 C75 -0.3(7) .
N14 N15 C80 C79 0.4(5) .
N14 N15 C80 C81 -174.0(4) .
N14 C78 C79 C80 0.3(5) .
N15 N14 C78 C75 175.9(4) .
N15 N14 C78 C79 -0.1(5) .
N15 C80 C81 C82 5.0(6) .
N15 C80 C81 C85 -178.4(4) .
N16 C84 C85 C81 0.5(7) .
C1 N1 C5 C4 -1.8(7) .
C1 C2 C3 C4 -0.1(7) .
C1 C2 C3 C6 -177.5(4) .
C2 C3 C4 C5 0.3(6) .
C2 C3 C6 N2 -1.2(6) .
C2 C3 C6 C7 172.9(4) .
C3 C4 C5 N1 0.6(7) .
C3 C6 C7 C8 -172.7(4) .
C4 C3 C6 N2 -178.4(4) .
C4 C3 C6 C7 -4.4(7) .
C5 N1 C1 C2 2.0(7) .
C6 N2 N3 C8 0.3(5) .
C6 C3 C4 C5 177.7(4) .
C6 C7 C8 N3 -1.5(5) .
C6 C7 C8 C9 172.1(5) .
C7 C8 C9 C10 20.0(8) .
C7 C8 C9 C13 -156.9(5) .
C8 C9 C10 C11 -179.8(5) .
C8 C9 C13 C12 178.3(5) .
C9 C10 C11 N4 2.1(8) .
C10 C9 C13 C12 1.4(7) .
C11 N4 C12 C13 -2.0(7) .
C12 N4 C11 C10 0.3(8) .
C13 C9 C10 C11 -2.9(7) .
C14 C15 C16 C17 176.2(4) .
C14 C15 C20 C19 -175.2(4) .
C15 C16 C17 C18 -1.1(7) .
C16 C15 C20 C19 2.4(7) .
C16 C17 C18 C19 2.6(7) .
C16 C17 C18 C21 -176.9(4) .
C17 C18 C19 C20 -1.7(6) .
C17 C18 C21 O1 -4.3(6) .
C17 C18 C21 O2 175.0(4) .
C18 C19 C20 C15 -0.8(7) .
C19 C18 C21 O1 176.2(4) .
C19 C18 C21 O2 -4.5(6) .
C20 C15 C16 C17 -1.4(7) .
C21 C18 C19 C20 177.8(4) .
C22 N5 C26 C25 0.3(7) .
C22 C23 C24 C25 1.2(7) .
C22 C23 C24 C27 -178.3(4) .
C23 C24 C25 C26 -0.7(7) .
C23 C24 C27 N6 -1.9(7) .
C23 C24 C27 C28 176.8(5) .
C24 C25 C26 N5 -0.1(7) .
C24 C27 C28 C29 -178.3(5) .
C25 C24 C27 N6 178.5(4) .
C25 C24 C27 C28 -2.7(8) .
C26 N5 C22 C23 0.3(7) .
C27 N6 N7 C29 0.1(5) .
C27 C24 C25 C26 178.9(4) .
C27 C28 C29 N7 -0.6(5) .
C27 C28 C29 C30 176.2(5) .
C28 C29 C30 C31 -0.7(8) .
C28 C29 C30 C34 -179.4(5) .
C29 C30 C31 C32 -174.7(4) .
C29 C30 C34 C33 175.4(5) .
C30 C31 C32 N8 -0.8(7) .
C31 C30 C34 C33 -3.5(7) .
C32 N8 C33 C34 3.9(7) .
C33 N8 C32 C31 -3.2(7) .
C34 C30 C31 C32 4.1(7) .
C35 C36 C37 C38 179.5(4) .
C35 C36 C41 C40 179.5(5) .
C36 C37 C38 C39 0.4(7) .
C37 C36 C41 C40 -1.3(7) .
C37 C38 C39 C40 0.0(7) .
C37 C38 C39 C42 -178.6(4) .
C38 C39 C40 C41 -1.0(7) .
C38 C39 C42 O5 8.2(6) .
C38 C39 C42 O6 -174.1(4) .
C39 C40 C41 C36 1.7(7) .
C40 C39 C42 O5 -170.3(4) .
C40 C39 C42 O6 7.3(6) .
C41 C36 C37 C38 0.2(8) .
C42 C39 C40 C41 177.5(4) .
C43 N9 C47 C46 0.4(6) .
C43 C44 C45 C46 0.3(6) .
C43 C44 C45 C48 -179.1(4) .
C44 C45 C46 C47 0.0(6) .
C44 C45 C48 N10 -2.9(6) .
C44 C45 C48 C49 175.1(4) .
C45 C46 C47 N9 -0.4(7) .
C45 C48 C49 C50 -178.4(4) .
C46 C45 C48 N10 177.7(4) .
C46 C45 C48 C49 -4.3(7) .
C47 N9 C43 C44 -0.1(6) .
C48 N10 N11 C50 -0.1(5) .
C48 C45 C46 C47 179.4(4) .
C48 C49 C50 N11 0.2(5) .
C48 C49 C50 C51 177.0(4) .
C49 C50 C51 C52 178.4(5) .
C49 C50 C51 C55 -2.9(8) .
C50 C51 C52 C53 175.9(4) .
C50 C51 C55 C54 -175.8(4) .
C51 C52 C53 N12 -0.2(8) .
C52 C51 C55 C54 3.0(7) .
C53 N12 C54 C55 -2.9(7) .
C54 N12 C53 C52 3.1(7) .
C55 C51 C52 C53 -2.9(7) .
C57 C58 C59 C60 179.9(4) .
C57 C58 C63 C62 -178.5(4) .
C58 C59 C60 C61 -1.3(7) .
C59 C58 C63 C62 0.3(7) .
C59 C60 C61 C62 0.0(7) .
C59 C60 C61 C64 177.1(4) .
C60 C61 C62 C63 1.4(7) .
C60 C61 C64 O11 -12.6(6) .
C60 C61 C64 O12 168.3(4) .
C61 C62 C63 C58 -1.6(7) .
C62 C61 C64 O11 164.5(4) .
C62 C61 C64 O12 -14.6(6) .
C63 C58 C59 C60 1.1(7) .
C64 C61 C62 C63 -175.7(4) .
C65 C66 C67 C68 177.2(4) .
C65 C66 C71 C70 -178.5(4) .
C66 C67 C68 C69 1.2(7) .
C67 C66 C71 C70 -0.7(7) .
C67 C68 C69 C70 -0.5(7) .
C67 C68 C69 C72 -178.5(4) .
C68 C69 C70 C71 -0.8(7) .
C68 C69 C72 O15 8.3(6) .
C68 C69 C72 O16 -170.1(4) .
C69 C70 C71 C66 1.4(7) .
C70 C69 C72 O15 -169.7(4) .
C70 C69 C72 O16 11.9(7) .
C71 C66 C67 C68 -0.6(7) .
C72 C69 C70 C71 177.1(4) .
C73 N13 C77 C76 -0.6(7) .
C73 C74 C75 C76 -0.9(6) .
C73 C74 C75 C78 -179.4(4) .
C74 C75 C76 C77 1.4(6) .
C74 C75 C78 N14 0.0(6) .
C74 C75 C78 C79 174.9(4) .
C75 C76 C77 N13 -0.6(7) .
C75 C78 C79 C80 -175.0(4) .
C76 C75 C78 N14 -178.3(4) .
C76 C75 C78 C79 -3.5(7) .
C77 N13 C73 C74 1.1(7) .
C78 N14 N15 C80 -0.1(5) .
C78 C75 C76 C77 179.8(4) .
C78 C79 C80 N15 -0.5(5) .
C78 C79 C80 C81 172.9(4) .
C79 C80 C81 C82 -168.0(5) .
C79 C80 C81 C85 8.6(7) .
C80 C81 C82 C83 174.3(4) .
C80 C81 C85 C84 -175.6(4) .
C81 C82 C83 N16 2.8(8) .
C82 C81 C85 C84 1.2(7) .
C83 N16 C84 C85 -0.6(7) .
C84 N16 C83 C82 -1.0(7) .
C85 C81 C82 C83 -2.7(7) .
C87 N20 C86 O20 -1.3(9) .
C88 N20 C86 O20 179.3(6) .
C89 N19 C89A O19A 0(3) .
C90 N19 C89 O19 -0.4(18) .
C90 N19 C89A O19A 172(4) .
C91 N19 C89 O19 178.5(17) .
C93 N18 C92 O18 -179.6(6) .
C94 N18 C92 O18 0.4(9) .
C96 N17 C95 O17 3.0(8) .
C97 N17 C95 O17 179.4(5) .
C89A N19 C89 O19 7.8(18) .
C90A N19 C89A O19A -177(3) .
C91A N19 C89 O19 -178.5(19) .
C91A N19 C89A O19A -6(4) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(9)
2 0.488(9)
