#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125722.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_4125722
loop_
_publ_author_name
'Dong, Jinqiao'
'Tan, Chunxia'
'Zhang, Kang'
'Liu, Yan'
'Low, Paul J.'
'Jiang, Jianwen'
'Cui, Yong'
_publ_section_title
;
 Chiral NH-Controlled Supramolecular Metallacycles.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1554
_journal_page_last               1564
_journal_paper_doi               10.1021/jacs.6b11422
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C228 H258 N24 O12 Zn6, 6(C4 N), 9(O)'
_chemical_formula_sum            'C252 H258 N30 O21 Zn6'
_chemical_formula_weight         4435.09
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   43.652(2)
_cell_length_b                   43.652(2)
_cell_length_c                   11.4512(7)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      4.05
_cell_volume                     18896.9(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24339
_diffrn_reflns_point_group_measured_fraction_full 0.840
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        54.996
_diffrn_reflns_theta_max         54.996
_diffrn_reflns_theta_min         4.051
_exptl_absorpt_coefficient_mu    1.145
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             6984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 1542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1109P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2299
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_full    0.706
_reflns_Friedel_fraction_max     0.706
_reflns_number_gt                5843
_reflns_number_total             8844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            R-1_2-butylamine.cif
_cod_data_source_block           CIF-3
_cod_depositor_comments
;

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        18897(2)
_cod_database_code               4125722
_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   0.894
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C6
 1.55 with sigma of 0.02
 C12-C14
 1.54 with sigma of 0.02
 C12-C10
 1.53 with sigma of 0.02
 C12-C15
 1.54 with sigma of 0.02
 C28-C30
 1.5 with sigma of 0.02
 C30-C31
 1.5 with sigma of 0.02
 C50-C51
 1.5 with sigma of 0.02
 C48-C50
 1.5 with sigma of 0.02
 C68-C71
 1.52 with sigma of 0.02
 C64-C68
 1.5 with sigma of 0.02
 C20-C21
 1.5 with sigma of 0.02
 C55-C56
 1.52 with sigma of 0.02
 C77-C78
 1.53 with sigma of 0.02
 C78-C79
 1.55 with sigma of 0.02
 C79-C80
 1.53 with sigma of 0.02
 C77-C79
 2.38 with sigma of 0.02
 C77-N9
 2.38 with sigma of 0.02
 C79-N9
 2.38 with sigma of 0.02
 C78-C80
 2.38 with sigma of 0.02
 C80-N9
 3.3 with sigma of 0.02
 N9-C78
 1.48 with sigma of 0.02
 C81-C82
 1.53 with sigma of 0.02
 C82-C83
 1.55 with sigma of 0.02
 C83-C84
 1.53 with sigma of 0.02
 N10-C82
 1.5 with sigma of 0.02
 C82-C84
 2.65 with sigma of 0.02
 C81-N10
 2.45 with sigma of 0.02
 N10-C83
 2.45 with sigma of 0.02
 C81-C83
 2.4 with sigma of 0.02
 C84-N10
 3 with sigma of 0.02
 O5-O6
 2.95 with sigma of 0.02
 N10-O6
 3.05 with sigma of 0.02
 N10-O7
 3.05 with sigma of 0.02
 N9-O5
 2.95 with sigma of 0.02
 N9-O6
 3.05 with sigma of 0.02
3.a Fixed occupancy and ADP/Uiso:
 C77, C78, N9, C79, C80, C81, C82, N10, C83, C84, O6, O5, O7
3.b Ternary CH refined with riding coordinates:
 C17(H17), C22(H22), C55(H55), C60(H60)
3.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
 C61(H61A,H61B)
3.d Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C32(H32A,H32B,
 H32C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C11(H11), C25(H25), C27(H27),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C45(H45), C49(H49), C54(H54), C65(H65), C67(H67), C23(H23), C73(H73),
 C74(H74), C75(H75), C76(H76)
3.f Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C6(C7,C8,C9,C10,C11), C24(C25,C26,C27,C28,C29), C34(C35,
 C36,N4,C37,C38), N5(C39,C40,C41,C42,C43), C44(C45,C46,C47,C48,C49), C62(C63,
 C64,C65,C66,C67), C72(C73,C74,N8,C75,C76)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Zn1 Zn -0.11142(5) -0.28388(5) -0.82124(19) 0.0525(7) Uani 1 1 d .
Zn2 Zn -0.28848(5) -0.17540(5) -0.40509(19) 0.0491(6) Uani 1 1 d .
N2 N -0.1123(3) -0.3337(4) -0.8036(14) 0.052(3) Uani 1 1 d .
N3 N -0.1580(4) -0.3106(4) -0.7304(14) 0.058(4) Uani 1 1 d .
N6 N -0.3421(3) -0.2194(4) -0.4236(15) 0.060(4) Uani 1 1 d .
O1 O -0.0948(3) -0.2808(3) -0.9836(13) 0.064(4) Uani 1 1 d .
O2 O -0.1206(3) -0.2443(3) -0.8452(14) 0.072(4) Uani 1 1 d .
O3 O -0.2504(3) -0.1255(3) -0.3734(12) 0.067(4) Uani 1 1 d .
O4 O -0.2838(3) -0.1881(3) -0.2441(13) 0.067(4) Uani 1 1 d .
N1 N 0.0069(4) -0.3892(3) -1.2136(14) 0.105(7) Uani 1 1 d .
C1 C 0.0245(3) -0.3525(3) -1.2210(12) 0.076(6) Uani 1 1 d G
H1 H 0.0484 -0.3399 -1.2466 0.091 Uiso 1 1 calc R
C2 C 0.0071(3) -0.3343(2) -1.1910(12) 0.076(6) Uani 1 1 d G
H2 H 0.0191 -0.3092 -1.1961 0.091 Uiso 1 1 calc R
C3 C -0.0279(3) -0.3527(3) -1.1536(13) 0.061(5) Uani 1 1 d DG
C4 C -0.0455(3) -0.3894(3) -1.1462(14) 0.084(6) Uani 1 1 d G
H4 H -0.0694 -0.4021 -1.1206 0.101 Uiso 1 1 calc R
C5 C -0.0281(4) -0.4077(2) -1.1762(16) 0.115(10) Uani 1 1 d G
H5 H -0.0401 -0.4327 -1.1711 0.138 Uiso 1 1 calc R
C12 C -0.0331(4) -0.2388(4) -1.1260(17) 0.066(6) Uani 1 1 d D
C6 C -0.0472(3) -0.3334(2) -1.1132(11) 0.058(5) Uani 1 1 d D
C7 C -0.0763(3) -0.35046(18) -1.0396(11) 0.048(4) Uani 1 1 d G
H7 H -0.0854 -0.3747 -1.0204 0.057 Uiso 1 1 calc R
C8 C -0.0919(2) -0.3321(2) -0.9940(10) 0.062(5) Uani 1 1 d G
C9 C -0.0785(3) -0.2967(2) -1.0221(11) 0.044(4) Uani 1 1 d G
C10 C -0.0494(3) -0.27961(19) -1.0957(11) 0.049(4) Uani 1 1 d DG
C11 C -0.0338(2) -0.2980(2) -1.1413(10) 0.056(5) Uani 1 1 d G
H11 H -0.0139 -0.2863 -1.1916 0.067 Uiso 1 1 calc R
C13 C -0.0201(5) -0.2153(5) -1.022(2) 0.072(6) Uani 1 1 d .
H13A H -0.0024 -0.2188 -0.9816 0.108 Uiso 1 1 calc R
H13B H -0.0095 -0.1906 -1.0475 0.108 Uiso 1 1 calc R
H13C H -0.0400 -0.2210 -0.9697 0.108 Uiso 1 1 calc R
C14 C -0.0607(5) -0.2337(6) -1.190(2) 0.073(6) Uani 1 1 d D
H14A H -0.0692 -0.2493 -1.2586 0.110 Uiso 1 1 calc R
H14B H -0.0807 -0.2394 -1.1381 0.110 Uiso 1 1 calc R
H14C H -0.0502 -0.2090 -1.2159 0.110 Uiso 1 1 calc R
C15 C -0.0012(4) -0.2259(5) -1.207(2) 0.086(8) Uani 1 1 d D
H15A H -0.0082 -0.2405 -1.2778 0.129 Uiso 1 1 calc R
H15B H 0.0074 -0.2012 -1.2286 0.129 Uiso 1 1 calc R
H15C H 0.0176 -0.2278 -1.1670 0.129 Uiso 1 1 calc R
C16 C -0.1225(5) -0.3503(4) -0.9126(19) 0.066(6) Uani 1 1 d .
H16A H -0.1430 -0.3488 -0.9428 0.080 Uiso 1 1 calc R
H16B H -0.1296 -0.3756 -0.9053 0.080 Uiso 1 1 calc R
C17 C -0.1347(4) -0.3509(4) -0.6961(15) 0.057(4) Uani 1 1 d .
H17 H -0.1210 -0.3366 -0.6269 0.069 Uiso 1 1 calc R
C18 C -0.1423(5) -0.3876(5) -0.6770(17) 0.062(5) Uani 1 1 d .
H18A H -0.1201 -0.3885 -0.6793 0.074 Uiso 1 1 calc R
H18B H -0.1583 -0.4034 -0.7387 0.074 Uiso 1 1 calc R
C19 C -0.1609(5) -0.4002(5) -0.5500(18) 0.078(5) Uani 1 1 d .
H19A H -0.1651 -0.4241 -0.5307 0.094 Uiso 1 1 calc R
H19B H -0.1458 -0.3835 -0.4885 0.094 Uiso 1 1 calc R
C20 C -0.1974(5) -0.4004(5) -0.5610(17) 0.065(5) Uani 1 1 d D
H20A H -0.2118 -0.4166 -0.6246 0.078 Uiso 1 1 calc R
H20B H -0.2109 -0.4089 -0.4872 0.078 Uiso 1 1 calc R
C21 C -0.1899(5) -0.3634(5) -0.587(2) 0.076(6) Uani 1 1 d D
H21A H -0.1760 -0.3476 -0.5218 0.091 Uiso 1 1 calc R
H21B H -0.2126 -0.3634 -0.5918 0.091 Uiso 1 1 calc R
C22 C -0.1693(4) -0.3489(4) -0.7021(16) 0.056(4) Uani 1 1 d .
H22 H -0.1841 -0.3642 -0.7678 0.067 Uiso 1 1 calc R
C24 C -0.1700(3) -0.2620(2) -0.7169(11) 0.054(5) Uani 1 1 d .
C25 C -0.1937(2) -0.2539(2) -0.6638(10) 0.049(5) Uani 1 1 d G
H25 H -0.2117 -0.2707 -0.6140 0.059 Uiso 1 1 calc R
C26 C -0.1911(3) -0.2213(3) -0.6834(11) 0.062(5) Uani 1 1 d G
C27 C -0.1648(3) -0.1967(2) -0.7561(12) 0.062(5) Uani 1 1 d G
H27 H -0.1630 -0.1744 -0.7695 0.074 Uiso 1 1 calc R
C28 C -0.1411(2) -0.2048(2) -0.8093(11) 0.056(5) Uani 1 1 d DG
C29 C -0.1436(2) -0.2374(3) -0.7897(11) 0.056(5) Uani 1 1 d G
C30 C -0.1110(4) -0.1770(4) -0.8902(17) 0.060(5) Uani 1 1 d D
C32 C -0.1139(6) -0.1926(6) -1.016(2) 0.079(6) Uani 1 1 d .
H32A H -0.1371 -0.1993 -1.0498 0.119 Uiso 1 1 calc R
H32B H -0.0952 -0.1747 -1.0660 0.119 Uiso 1 1 calc R
H32C H -0.1111 -0.2135 -1.0119 0.119 Uiso 1 1 calc R
C31 C -0.0758(6) -0.1671(8) -0.841(3) 0.126(11) Uani 1 1 d D
H31A H -0.0572 -0.1498 -0.8921 0.189 Uiso 1 1 calc R
H31B H -0.0735 -0.1567 -0.7631 0.189 Uiso 1 1 calc R
H31C H -0.0734 -0.1882 -0.8346 0.189 Uiso 1 1 calc R
C33 C -0.1146(6) -0.1428(5) -0.899(2) 0.085(7) Uani 1 1 d .
H33A H -0.1378 -0.1491 -0.9315 0.127 Uiso 1 1 calc R
H33B H -0.1122 -0.1326 -0.8210 0.127 Uiso 1 1 calc R
H33C H -0.0959 -0.1254 -0.9499 0.127 Uiso 1 1 calc R
C34 C -0.2166(3) -0.2118(3) -0.6192(11) 0.062(5) Uani 1 1 d .
C35 C -0.2424(3) -0.2355(2) -0.5430(13) 0.094(8) Uani 1 1 d G
H35 H -0.2448 -0.2581 -0.5299 0.113 Uiso 1 1 calc R
C36 C -0.2646(3) -0.2260(3) -0.4861(12) 0.087(7) Uani 1 1 d G
H36 H -0.2822 -0.2422 -0.4340 0.105 Uiso 1 1 calc R
N4 N -0.2610(3) -0.1930(3) -0.5053(11) 0.065(4) Uani 1 1 d G
C37 C -0.2353(3) -0.1693(2) -0.5814(12) 0.082(7) Uani 1 1 d G
H37 H -0.2328 -0.1467 -0.5946 0.099 Uiso 1 1 calc R
C38 C -0.2130(3) -0.1787(3) -0.6384(11) 0.066(6) Uani 1 1 d G
H38 H -0.1954 -0.1625 -0.6904 0.079 Uiso 1 1 calc R
C50 C -0.1831(5) -0.0692(5) -0.3127(18) 0.072(6) Uani 1 1 d D
N5 N -0.1886(3) 0.0663(2) -0.7203(10) 0.065(4) Uani 1 1 d .
C39 C -0.1681(2) 0.0649(2) -0.6299(10) 0.057(5) Uani 1 1 d G
H39 H -0.1469 0.0857 -0.6074 0.068 Uiso 1 1 calc R
C40 C -0.1785(3) 0.0332(3) -0.5724(10) 0.068(5) Uani 1 1 d G
H40 H -0.1645 0.0322 -0.5106 0.081 Uiso 1 1 calc R
C41 C -0.2095(3) 0.0028(2) -0.6052(12) 0.070(6) Uani 1 1 d G
C42 C -0.2300(3) 0.0042(2) -0.6956(12) 0.068(5) Uani 1 1 d G
H42 H -0.2511 -0.0165 -0.7181 0.082 Uiso 1 1 calc R
C43 C -0.2195(3) 0.0360(3) -0.7531(10) 0.076(6) Uani 1 1 d G
H43 H -0.2336 0.0370 -0.8149 0.091 Uiso 1 1 calc R
C51 C -0.1999(5) -0.0797(6) -0.192(2) 0.083(7) Uani 1 1 d D
H51A H -0.1833 -0.0810 -0.1376 0.124 Uiso 1 1 calc R
H51B H -0.2057 -0.0619 -0.1642 0.124 Uiso 1 1 calc R
H51C H -0.2216 -0.1028 -0.1962 0.124 Uiso 1 1 calc R
C44 C -0.2201(3) -0.0319(2) -0.5381(11) 0.074(6) Uani 1 1 d .
C45 C -0.2529(3) -0.0611(3) -0.5635(10) 0.066(6) Uani 1 1 d G
H45 H -0.2680 -0.0592 -0.6187 0.079 Uiso 1 1 calc R
C46 C -0.2634(2) -0.0932(2) -0.5080(11) 0.057(5) Uani 1 1 d G
C47 C -0.2412(3) -0.0960(2) -0.4272(11) 0.055(5) Uani 1 1 d G
C48 C -0.2084(3) -0.0668(3) -0.4018(10) 0.055(5) Uani 1 1 d DG
C49 C -0.1979(2) -0.0347(2) -0.4573(12) 0.056(5) Uani 1 1 d G
H49 H -0.1755 -0.0147 -0.4399 0.067 Uiso 1 1 calc R
C52 C -0.1706(6) -0.0953(5) -0.361(2) 0.079(6) Uani 1 1 d .
H52A H -0.1601 -0.0874 -0.4383 0.118 Uiso 1 1 calc R
H52B H -0.1530 -0.0953 -0.3074 0.118 Uiso 1 1 calc R
H52C H -0.1910 -0.1193 -0.3662 0.118 Uiso 1 1 calc R
C53 C -0.1474(5) -0.0328(6) -0.294(2) 0.086(7) Uani 1 1 d .
H53A H -0.1352 -0.0245 -0.3690 0.129 Uiso 1 1 calc R
H53B H -0.1529 -0.0152 -0.2627 0.129 Uiso 1 1 calc R
H53C H -0.1322 -0.0362 -0.2390 0.129 Uiso 1 1 calc R
C54 C -0.2956(5) -0.1235(5) -0.5481(19) 0.067(5) Uani 1 1 d .
H54 H -0.3090 -0.1174 -0.5985 0.080 Uiso 1 1 calc R
C55 C -0.3407(4) -0.1827(4) -0.5817(14) 0.052(4) Uani 1 1 d D
H55 H -0.3335 -0.1956 -0.6374 0.062 Uiso 1 1 calc R
C56 C -0.3640(5) -0.1720(5) -0.6497(19) 0.072(6) Uani 1 1 d D
H56A H -0.3735 -0.1610 -0.5957 0.086 Uiso 1 1 calc R
H56B H -0.3496 -0.1542 -0.7095 0.086 Uiso 1 1 calc R
C57 C -0.3943(5) -0.2037(6) -0.7084(17) 0.079(6) Uani 1 1 d .
H57A H -0.4087 -0.1960 -0.7528 0.094 Uiso 1 1 calc R
H57B H -0.3848 -0.2141 -0.7644 0.094 Uiso 1 1 calc R
C58 C -0.4169(4) -0.2308(4) -0.6220(17) 0.063(4) Uani 1 1 d .
H58A H -0.4356 -0.2519 -0.6629 0.076 Uiso 1 1 calc R
H58B H -0.4286 -0.2213 -0.5711 0.076 Uiso 1 1 calc R
C59 C -0.3944(4) -0.2413(4) -0.5477(18) 0.054(5) Uani 1 1 d .
H59A H -0.4095 -0.2585 -0.4874 0.065 Uiso 1 1 calc R
H59B H -0.3847 -0.2528 -0.5979 0.065 Uiso 1 1 calc R
C60 C -0.3648(4) -0.2097(4) -0.4898(14) 0.054(4) Uani 1 1 d .
H60 H -0.3745 -0.1985 -0.4365 0.065 Uiso 1 1 calc R
C61 C -0.3575(4) -0.2321(5) -0.3039(17) 0.060(5) Uani 1 1 d .
H61A H -0.3822 -0.2516 -0.3115 0.073 Uiso 1 1 calc R
H61B H -0.3577 -0.2125 -0.2609 0.073 Uiso 1 1 calc R
C62 C -0.3359(2) -0.2454(3) -0.2330(10) 0.052(5) Uani 1 1 d .
C63 C -0.3004(2) -0.2235(2) -0.2065(11) 0.061(5) Uani 1 1 d G
C64 C -0.28275(18) -0.2361(2) -0.1381(11) 0.055(4) Uani 1 1 d DG
C65 C -0.3007(2) -0.2706(3) -0.0961(10) 0.044(4) Uani 1 1 d G
H65 H -0.2887 -0.2792 -0.0493 0.053 Uiso 1 1 calc R
C66 C -0.3363(2) -0.29250(19) -0.1226(10) 0.041(4) Uani 1 1 d G
C67 C -0.35389(18) -0.2799(2) -0.1911(10) 0.059(5) Uani 1 1 d G
H67 H -0.3782 -0.2948 -0.2092 0.071 Uiso 1 1 calc R
C68 C -0.2424(4) -0.2113(4) -0.1061(19) 0.060(6) Uani 1 1 d D
C23 C -0.1781(5) -0.2993(4) -0.697(2) 0.066(6) Uani 1 1 d .
H23 H -0.1994 -0.3151 -0.6579 0.080 Uiso 1 1 calc R
C69 C -0.2369(6) -0.1799(5) -0.040(2) 0.081(7) Uani 1 1 d .
H69A H -0.2460 -0.1671 -0.0860 0.122 Uiso 1 1 calc R
H69B H -0.2495 -0.1873 0.0343 0.122 Uiso 1 1 calc R
H69C H -0.2116 -0.1643 -0.0260 0.122 Uiso 1 1 calc R
C70 C -0.2220(5) -0.2004(6) -0.222(2) 0.086(7) Uani 1 1 d .
H70A H -0.2259 -0.2216 -0.2645 0.129 Uiso 1 1 calc R
H70B H -0.2303 -0.1873 -0.2695 0.129 Uiso 1 1 calc R
H70C H -0.1967 -0.1853 -0.2063 0.129 Uiso 1 1 calc R
C71 C -0.2277(4) -0.2300(5) -0.0307(17) 0.061(5) Uani 1 1 d D
H71A H -0.2309 -0.2512 -0.0714 0.091 Uiso 1 1 calc R
H71B H -0.2024 -0.2140 -0.0163 0.091 Uiso 1 1 calc R
H71C H -0.2404 -0.2370 0.0439 0.091 Uiso 1 1 calc R
C72 C -0.3563(2) -0.33099(19) -0.0822(11) 0.049(4) Uani 1 1 d .
C73 C -0.3925(2) -0.3512(3) -0.1012(14) 0.085(7) Uani 1 1 d G
H73 H -0.4049 -0.3408 -0.1356 0.102 Uiso 1 1 calc R
C74 C -0.41065(19) -0.3867(3) -0.0700(15) 0.125(12) Uani 1 1 d G
H74 H -0.4354 -0.4006 -0.0830 0.150 Uiso 1 1 calc R
N8 N -0.3925(2) -0.4020(2) -0.0197(13) 0.072(5) Uani 1 1 d G
C75 C -0.3563(2) -0.3818(2) -0.0007(12) 0.081(7) Uani 1 1 d G
H75 H -0.3439 -0.3923 0.0337 0.097 Uiso 1 1 calc R
C76 C -0.33818(19) -0.3463(2) -0.0319(12) 0.061(5) Uani 1 1 d G
H76 H -0.3134 -0.3325 -0.0189 0.073 Uiso 1 1 calc R
N7 N -0.3093(3) -0.1554(3) -0.5310(15) 0.057(4) Uani 1 1 d .
C77 C -0.0593(11) -0.1698(10) -0.431(4) 0.213 Uiso 1 1 d D
C78 C -0.0750(8) -0.1530(9) -0.350(4) 0.314 Uiso 1 1 d D
N9 N -0.0451(7) -0.1163(7) -0.339(3) 0.236 Uiso 1 1 d D
C79 C -0.1022(8) -0.1520(10) -0.426(3) 0.193 Uiso 1 1 d D
C80 C -0.1310(8) -0.1548(11) -0.344(4) 0.204 Uiso 1 1 d D
C81 C 0.0256(11) -0.1469(9) -0.786(4) 0.218 Uiso 1 1 d D
C82 C 0.0406(10) -0.1080(10) -0.772(4) 0.302 Uiso 1 1 d D
N10 N 0.0218(9) -0.1013(9) -0.671(4) 0.311 Uiso 1 1 d D
C83 C 0.0784(9) -0.0941(10) -0.725(4) 0.227 Uiso 1 1 d D
C84 C 0.1001(9) -0.0528(11) -0.715(4) 0.226 Uiso 1 1 d D
O6 O -0.0171(9) -0.0679(9) -0.550(2) 0.282 Uiso 1 1 d D
O5 O 0.0060(9) -0.0422(8) -0.306(3) 0.275 Uiso 1 1 d D
O7 O 0.0027(11) -0.0493(10) -0.781(3) 0.283 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Zn1 N2 82.4(5) . .
N3 Zn1 N5 115.5(6) . 2
O1 Zn1 N2 88.8(5) . .
O1 Zn1 N3 137.9(6) . .
O1 Zn1 O2 92.1(6) . .
O1 Zn1 N5 106.2(5) . 2
O2 Zn1 N2 168.7(5) . .
O2 Zn1 N3 89.5(5) . .
O2 Zn1 N5 95.2(5) . 2
N5 Zn1 N2 95.4(5) 2 .
O3 Zn2 N6 156.9(6) . .
O3 Zn2 N4 100.6(5) . .
O3 Zn2 N7 88.2(5) . .
O4 Zn2 N6 93.4(6) . .
O4 Zn2 O3 89.4(5) . .
O4 Zn2 N4 104.8(5) . .
O4 Zn2 N7 152.1(6) . .
N4 Zn2 N6 100.7(6) . .
N4 Zn2 N7 102.9(5) . .
N7 Zn2 N6 78.6(5) . .
C16 N2 Zn1 106.1(11) . .
C16 N2 C17 120.5(13) . .
C17 N2 Zn1 104.7(9) . .
C22 N3 Zn1 114.7(10) . .
C23 N3 Zn1 128.1(12) . .
C23 N3 C22 117.3(14) . .
C60 N6 Zn2 112.3(9) . .
C60 N6 C61 109.7(13) . .
C61 N6 Zn2 108.8(11) . .
C9 O1 Zn1 124.3(11) . .
C29 O2 Zn1 129.0(10) . .
C47 O3 Zn2 132.1(10) . .
C63 O4 Zn2 121.8(10) . .
C1 N1 C5 120.0 . .
N1 C1 H1 120.0 . .
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C6 121.4(8) . .
C4 C3 C2 120.0 . .
C4 C3 C6 118.5(8) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 H5 120.0 . .
C4 C5 N1 120.0 . .
C4 C5 H5 120.0 . .
C13 C12 C10 113.7(15) . .
C13 C12 C14 110.1(16) . .
C13 C12 C15 105.6(16) . .
C14 C12 C10 109.1(14) . .
C14 C12 C15 107.2(16) . .
C15 C12 C10 110.9(13) . .
C7 C6 C3 119.7(8) . .
C7 C6 C11 120.0 . .
C11 C6 C3 120.1(7) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 C16 119.7(9) . .
C9 C8 C16 120.3(9) . .
O1 C9 C8 118.6(9) . .
O1 C9 C10 121.3(9) . .
C10 C9 C8 120.0 . .
C9 C10 C12 120.5(9) . .
C11 C10 C12 119.5(9) . .
C11 C10 C9 120.0 . .
C6 C11 H11 120.0 . .
C10 C11 C6 120.0 . .
C10 C11 H11 120.0 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C8 108.1(13) . .
N2 C16 H16A 110.1 . .
N2 C16 H16B 110.1 . .
C8 C16 H16A 110.1 . .
C8 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
N2 C17 H17 107.3 . .
N2 C17 C22 110.0(13) . .
C18 C17 N2 113.1(14) . .
C18 C17 H17 107.3 . .
C18 C17 C22 111.7(13) . .
C22 C17 H17 107.3 . .
C17 C18 H18A 110.2 . .
C17 C18 H18B 110.2 . .
C17 C18 C19 107.5(15) . .
H18A C18 H18B 108.5 . .
C19 C18 H18A 110.2 . .
C19 C18 H18B 110.2 . .
C18 C19 H19A 110.7 . .
C18 C19 H19B 110.7 . .
H19A C19 H19B 108.8 . .
C20 C19 C18 105.2(15) . .
C20 C19 H19A 110.7 . .
C20 C19 H19B 110.7 . .
C19 C20 H20A 109.9 . .
C19 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
C21 C20 C19 109.1(15) . .
C21 C20 H20A 109.9 . .
C21 C20 H20B 109.9 . .
C20 C21 H21A 109.2 . .
C20 C21 H21B 109.2 . .
C20 C21 C22 112.1(16) . .
H21A C21 H21B 107.9 . .
C22 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
N3 C22 C17 106.2(12) . .
N3 C22 C21 115.8(13) . .
N3 C22 H22 108.6 . .
C17 C22 H22 108.6 . .
C21 C22 C17 108.8(14) . .
C21 C22 H22 108.6 . .
C25 C24 C29 120.0 . .
C25 C24 C23 114.0(10) . .
C29 C24 C23 125.7(10) . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C34 119.7(7) . .
C27 C26 C25 120.0 . .
C27 C26 C34 120.2(7) . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C30 120.4(9) . .
C29 C28 C27 120.0 . .
C29 C28 C30 119.6(9) . .
O2 C29 C24 122.2(9) . .
O2 C29 C28 117.8(9) . .
C28 C29 C24 120.0 . .
C28 C30 C32 110.8(13) . .
C28 C30 C33 109.2(13) . .
C32 C30 C33 109.0(17) . .
C31 C30 C28 110.2(16) . .
C31 C30 C32 108.8(19) . .
C31 C30 C33 108.9(17) . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C26 121.4(7) . .
C35 C34 C38 120.0 . .
C38 C34 C26 118.6(7) . .
C34 C35 H35 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.0 . .
C35 C36 N4 120.0 . .
N4 C36 H36 120.0 . .
C36 N4 Zn2 120.9(5) . .
C37 N4 Zn2 118.5(5) . .
C37 N4 C36 120.0 . .
N4 C37 H37 120.0 . .
C38 C37 N4 120.0 . .
C38 C37 H37 120.0 . .
C34 C38 H38 120.0 . .
C37 C38 C34 120.0 . .
C37 C38 H38 120.0 . .
C51 C50 C48 111.4(14) . .
C51 C50 C52 112.8(15) . .
C51 C50 C53 105.1(17) . .
C48 C50 C52 109.6(16) . .
C48 C50 C53 113.3(13) . .
C52 C50 C53 104.4(16) . .
C39 N5 Zn1 122.4(6) . 3
C39 N5 C43 120.0 . .
C43 N5 Zn1 117.3(6) . 3
N5 C39 H39 120.0 . .
C40 C39 N5 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 H40 120.0 . .
C39 C40 C41 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C44 118.1(8) . .
C42 C41 C40 120.0 . .
C42 C41 C44 121.9(8) . .
C41 C42 H42 120.0 . .
C41 C42 C43 120.0 . .
C43 C42 H42 120.0 . .
N5 C43 H43 120.0 . .
C42 C43 N5 120.0 . .
C42 C43 H43 120.0 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C45 C44 C41 117.6(8) . .
C45 C44 C49 120.0 . .
C49 C44 C41 122.4(8) . .
C44 C45 H45 120.0 . .
C44 C45 C46 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 C54 117.3(10) . .
C47 C46 C54 122.3(10) . .
O3 C47 C46 121.3(9) . .
O3 C47 C48 118.7(9) . .
C48 C47 C46 120.0 . .
C47 C48 C50 121.1(9) . .
C47 C48 C49 120.0 . .
C49 C48 C50 118.9(9) . .
C44 C49 H49 120.0 . .
C48 C49 C44 120.0 . .
C48 C49 H49 120.0 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C53 H53A 109.5 . .
C50 C53 H53B 109.5 . .
C50 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C46 C54 H54 113.2 . .
N7 C54 C46 133.6(18) . .
N7 C54 H54 113.2 . .
C56 C55 H55 106.9 . .
C56 C55 C60 106.1(13) . .
C60 C55 H55 106.9 . .
N7 C55 H55 106.9 . .
N7 C55 C56 117.7(13) . .
N7 C55 C60 111.6(13) . .
C55 C56 H56A 109.4 . .
C55 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
C57 C56 C55 111.0(16) . .
C57 C56 H56A 109.4 . .
C57 C56 H56B 109.4 . .
C56 C57 H57A 109.4 . .
C56 C57 H57B 109.4 . .
H57A C57 H57B 108.0 . .
C58 C57 C56 111.3(16) . .
C58 C57 H57A 109.4 . .
C58 C57 H57B 109.4 . .
C57 C58 H58A 109.7 . .
C57 C58 H58B 109.7 . .
C57 C58 C59 109.8(15) . .
H58A C58 H58B 108.2 . .
C59 C58 H58A 109.7 . .
C59 C58 H58B 109.7 . .
C58 C59 H59A 109.4 . .
C58 C59 H59B 109.4 . .
H59A C59 H59B 108.0 . .
C60 C59 C58 111.2(12) . .
C60 C59 H59A 109.4 . .
C60 C59 H59B 109.4 . .
N6 C60 C55 105.8(13) . .
N6 C60 C59 111.3(13) . .
N6 C60 H60 109.7 . .
C55 C60 H60 109.7 . .
C59 C60 C55 110.5(14) . .
C59 C60 H60 109.7 . .
N6 C61 H61A 109.3 . .
N6 C61 H61B 109.3 . .
N6 C61 C62 111.8(14) . .
H61A C61 H61B 107.9 . .
C62 C61 H61A 109.3 . .
C62 C61 H61B 109.3 . .
C63 C62 C61 122.2(8) . .
C63 C62 C67 120.0 . .
C67 C62 C61 117.7(8) . .
C62 C63 O4 118.1(8) . .
C64 C63 O4 121.7(8) . .
C64 C63 C62 120.0 . .
C63 C64 C68 120.5(8) . .
C65 C64 C63 120.0 . .
C65 C64 C68 119.5(8) . .
C64 C65 H65 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 C72 121.2(7) . .
C67 C66 C72 118.7(7) . .
C62 C67 H67 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C64 111.2(14) . .
C69 C68 C70 110.6(17) . .
C69 C68 C71 106.9(17) . .
C70 C68 C64 106.7(14) . .
C71 C68 C64 112.7(11) . .
C71 C68 C70 108.7(15) . .
N3 C23 C24 123.1(16) . .
N3 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C68 C71 H71A 109.5 . .
C68 C71 H71B 109.5 . .
C68 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 C66 119.7(7) . .
C73 C72 C76 120.0 . .
C76 C72 C66 120.3(7) . .
C72 C73 H73 120.0 . .
C72 C73 C74 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 H74 120.0 . .
N8 C74 C73 120.0 . .
N8 C74 H74 120.0 . .
C74 N8 C75 120.0 . .
N8 C75 H75 120.0 . .
N8 C75 C76 120.0 . .
C76 C75 H75 120.0 . .
C72 C76 H76 120.0 . .
C75 C76 C72 120.0 . .
C75 C76 H76 120.0 . .
C54 N7 Zn2 120.8(15) . .
C54 N7 C55 127.4(17) . .
C55 N7 Zn2 111.7(9) . .
N9 C78 C77 102(2) . .
N9 C78 C79 108(2) . .
C79 C78 C77 103(2) . .
C78 C79 C80 106(2) . .
C81 C82 N10 109(2) . .
C81 C82 C83 105(2) . .
N10 C82 C83 104(2) . .
C82 C83 C84 113(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.165(14) .
Zn1 N3 2.049(15) .
Zn1 O1 1.975(14) .
Zn1 O2 1.981(13) .
Zn1 N5 2.078(7) 2
Zn2 N6 2.173(13) .
Zn2 O3 2.004(11) .
Zn2 O4 1.965(14) .
Zn2 N4 2.063(7) .
Zn2 N7 2.110(16) .
N2 C16 1.40(2) .
N2 C17 1.52(2) .
N3 C22 1.52(2) .
N3 C23 1.26(2) .
N6 C60 1.47(2) .
N6 C61 1.50(2) .
O1 C9 1.296(14) .
O2 C29 1.344(14) .
O3 C47 1.296(13) .
O4 C63 1.408(14) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 H1 0.9500 .
C1 C2 1.3900 .
C2 H2 0.9500 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C6 1.531(10) .
C4 H4 0.9500 .
C4 C5 1.3900 .
C5 H5 0.9500 .
C12 C10 1.593(15) .
C12 C13 1.48(3) .
C12 C14 1.52(2) .
C12 C15 1.530(19) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 H7 0.9500 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 C16 1.49(2) .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 H11 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17 1.0000 .
C17 C18 1.48(2) .
C17 C22 1.56(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.62(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.59(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.51(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.54(3) .
C22 H22 1.0000 .
C24 C25 1.3900 .
C24 C29 1.3900 .
C24 C23 1.500(17) .
C25 H25 0.9500 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C26 C34 1.553(9) .
C27 H27 0.9500 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 C30 1.567(15) .
C30 C32 1.57(3) .
C30 C31 1.49(2) .
C30 C33 1.58(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.3900 .
C34 C38 1.3900 .
C35 H35 0.9500 .
C35 C36 1.3900 .
C36 H36 0.9500 .
C36 N4 1.3900 .
N4 C37 1.3900 .
C37 H37 0.9500 .
C37 C38 1.3900 .
C38 H38 0.9500 .
C50 C51 1.53(2) .
C50 C48 1.547(18) .
C50 C52 1.59(2) .
C50 C53 1.59(3) .
N5 Zn1 2.078(7) 3
N5 C39 1.3900 .
N5 C43 1.3900 .
C39 H39 0.9500 .
C39 C40 1.3900 .
C40 H40 0.9500 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C41 C44 1.547(10) .
C42 H42 0.9500 .
C42 C43 1.3900 .
C43 H43 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C46 C54 1.44(2) .
C47 C48 1.3900 .
C48 C49 1.3900 .
C49 H49 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54 0.9500 .
C54 N7 1.23(2) .
C55 H55 1.0000 .
C55 C56 1.530(18) .
C55 C60 1.54(2) .
C55 N7 1.41(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.51(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.48(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.53(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.49(2) .
C60 H60 1.0000 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 C62 1.557(19) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C68 1.582(14) .
C65 H65 0.9500 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C72 1.527(10) .
C67 H67 0.9500 .
C68 C69 1.48(3) .
C68 C70 1.54(3) .
C68 C71 1.533(18) .
C23 H23 0.9500 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C73 1.3900 .
C72 C76 1.3900 .
C73 H73 0.9500 .
C73 C74 1.3900 .
C74 H74 0.9500 .
C74 N8 1.3900 .
N8 C75 1.3900 .
C75 H75 0.9500 .
C75 C76 1.3900 .
C76 H76 0.9500 .
C77 C78 1.53(3) .
C78 N9 1.48(3) .
C78 C79 1.49(3) .
C79 C80 1.53(2) .
C81 C82 1.49(3) .
C82 N10 1.53(3) .
C82 C83 1.54(3) .
C83 C84 1.56(2) .
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 N2 C16 C8 74.7(13) .
Zn1 N2 C17 C18 172.9(12) .
Zn1 N2 C17 C22 47.3(14) .
Zn1 N3 C22 C17 27.2(17) .
Zn1 N3 C22 C21 148.1(12) .
Zn1 N3 C23 C24 -2(3) .
Zn1 O1 C9 C8 46.4(14) .
Zn1 O1 C9 C10 -137.5(8) .
Zn1 O2 C29 C24 -11.9(18) .
Zn1 O2 C29 C28 169.6(9) .
Zn1 N5 C39 C40 -173.9(9) 3
Zn1 N5 C43 C42 174.2(8) 3
Zn2 N6 C60 C55 34.0(16) .
Zn2 N6 C60 C59 154.1(12) .
Zn2 N6 C61 C62 -61.1(15) .
Zn2 O3 C47 C46 16.1(19) .
Zn2 O3 C47 C48 -164.5(9) .
Zn2 O4 C63 C62 -48.4(14) .
Zn2 O4 C63 C64 135.9(8) .
Zn2 N4 C37 C38 171.3(9) .
N2 C17 C18 C19 171.3(14) .
N2 C17 C22 N3 -49.6(17) .
N2 C17 C22 C21 -174.9(13) .
N6 C61 C62 C63 60.2(17) .
N6 C61 C62 C67 -123.0(12) .
O1 C9 C10 C12 5.5(15) .
O1 C9 C10 C11 -176.1(13) .
O3 C47 C48 C50 0.9(15) .
O3 C47 C48 C49 -179.4(13) .
O4 C63 C64 C65 175.6(13) .
O4 C63 C64 C68 -3.7(15) .
N1 C1 C2 C3 0.0 .
C1 N1 C5 C4 0.0 .
C1 C2 C3 C4 0.0 .
C1 C2 C3 C6 176.4(13) .
C2 C3 C4 C5 0.0 .
C2 C3 C6 C7 -157.2(8) .
C2 C3 C6 C11 17.0(14) .
C3 C4 C5 N1 0.0 .
C3 C6 C7 C8 174.2(12) .
C3 C6 C11 C10 -174.1(12) .
C4 C3 C6 C7 19.3(13) .
C4 C3 C6 C11 -166.6(8) .
C5 N1 C1 C2 0.0 .
C12 C10 C11 C6 178.4(13) .
C6 C3 C4 C5 -176.5(13) .
C6 C7 C8 C9 0.0 .
C6 C7 C8 C16 -178.4(14) .
C7 C6 C11 C10 0.0 .
C7 C8 C9 O1 176.2(13) .
C7 C8 C9 C10 0.0 .
C7 C8 C16 N2 115.6(12) .
C8 C9 C10 C12 -178.4(13) .
C8 C9 C10 C11 0.0 .
C9 C8 C16 N2 -62.8(17) .
C9 C10 C11 C6 0.0 .
C11 C6 C7 C8 0.0 .
C13 C12 C10 C9 60.5(17) .
C13 C12 C10 C11 -117.9(14) .
C14 C12 C10 C9 -62.8(18) .
C14 C12 C10 C11 118.8(14) .
C15 C12 C10 C9 179.4(13) .
C15 C12 C10 C11 1(2) .
C16 N2 C17 C18 54(2) .
C16 N2 C17 C22 -71.8(18) .
C16 C8 C9 O1 -5.4(15) .
C16 C8 C9 C10 178.4(14) .
C17 N2 C16 C8 -166.9(13) .
C17 C18 C19 C20 64.1(18) .
C18 C17 C22 N3 -176.0(15) .
C18 C17 C22 C21 58.7(19) .
C18 C19 C20 C21 -62(2) .
C19 C20 C21 C22 60(2) .
C20 C21 C22 N3 -175.3(14) .
C20 C21 C22 C17 -55.8(19) .
C22 N3 C23 C24 178.8(16) .
C22 C17 C18 C19 -64.0(19) .
C24 C25 C26 C27 0.0 .
C24 C25 C26 C34 -177.2(12) .
C25 C24 C29 O2 -178.4(14) .
C25 C24 C29 C28 0.0 .
C25 C24 C23 N3 -174.0(17) .
C25 C26 C27 C28 0.0 .
C25 C26 C34 C35 -0.7(14) .
C25 C26 C34 C38 178.7(8) .
C26 C27 C28 C29 0.0 .
C26 C27 C28 C30 -179.3(13) .
C26 C34 C35 C36 179.4(12) .
C26 C34 C38 C37 -179.4(12) .
C27 C26 C34 C35 -177.9(8) .
C27 C26 C34 C38 1.5(14) .
C27 C28 C29 O2 178.4(13) .
C27 C28 C29 C24 0.0 .
C27 C28 C30 C32 -121.6(14) .
C27 C28 C30 C31 117.9(18) .
C27 C28 C30 C33 -2(2) .
C29 C24 C25 C26 0.0 .
C29 C24 C23 N3 12(3) .
C29 C28 C30 C32 59.1(18) .
C29 C28 C30 C31 -61(2) .
C29 C28 C30 C33 179.1(13) .
C30 C28 C29 O2 -2.3(15) .
C30 C28 C29 C24 179.3(13) .
C34 C26 C27 C28 177.2(12) .
C34 C35 C36 N4 0.0 .
C35 C34 C38 C37 0.0 .
C35 C36 N4 Zn2 -171.1(9) .
C35 C36 N4 C37 0.0 .
C36 N4 C37 C38 0.0 .
N4 C37 C38 C34 0.0 .
C38 C34 C35 C36 0.0 .
C50 C48 C49 C44 179.7(13) .
N5 C39 C40 C41 0.0 .
C39 N5 C43 C42 0.0 .
C39 C40 C41 C42 0.0 .
C39 C40 C41 C44 -179.6(12) .
C40 C41 C42 C43 0.0 .
C40 C41 C44 C45 173.5(7) .
C40 C41 C44 C49 -8.2(13) .
C41 C42 C43 N5 0.0 .
C41 C44 C45 C46 178.3(12) .
C41 C44 C49 C48 -178.2(12) .
C42 C41 C44 C45 -6.1(13) .
C42 C41 C44 C49 172.2(7) .
C43 N5 C39 C40 0.0 .
C51 C50 C48 C47 -60.5(17) .
C51 C50 C48 C49 119.8(14) .
C44 C41 C42 C43 179.6(12) .
C44 C45 C46 C47 0.0 .
C44 C45 C46 C54 -172.7(14) .
C45 C44 C49 C48 0.0 .
C45 C46 C47 O3 179.4(13) .
C45 C46 C47 C48 0.0 .
C45 C46 C54 N7 167.9(19) .
C46 C47 C48 C50 -179.7(13) .
C46 C47 C48 C49 0.0 .
C46 C54 N7 Zn2 8(3) .
C46 C54 N7 C55 -176.5(18) .
C47 C46 C54 N7 -5(3) .
C47 C48 C49 C44 0.0 .
C49 C44 C45 C46 0.0 .
C52 C50 C48 C47 65.1(17) .
C52 C50 C48 C49 -114.6(14) .
C53 C50 C48 C47 -178.8(14) .
C53 C50 C48 C49 2(2) .
C54 C46 C47 O3 -8.3(16) .
C54 C46 C47 C48 172.3(15) .
C55 C56 C57 C58 60(2) .
C56 C55 C60 N6 -179.0(15) .
C56 C55 C60 C59 60.4(18) .
C56 C55 N7 Zn2 164.4(13) .
C56 C55 N7 C54 -11(3) .
C56 C57 C58 C59 -56(2) .
C57 C58 C59 C60 56(2) .
C58 C59 C60 N6 -177.0(15) .
C58 C59 C60 C55 -59.8(19) .
C60 N6 C61 C62 175.7(12) .
C60 C55 C56 C57 -60(2) .
C60 C55 N7 Zn2 41.3(15) .
C60 C55 N7 C54 -134.2(19) .
C61 N6 C60 C55 155.1(14) .
C61 N6 C60 C59 -84.9(18) .
C61 C62 C63 O4 1.0(15) .
C61 C62 C63 C64 176.8(13) .
C61 C62 C67 C66 -177.0(13) .
C62 C63 C64 C65 0.0 .
C62 C63 C64 C68 -179.3(14) .
C63 C62 C67 C66 0.0 .
C63 C64 C65 C66 0.0 .
C63 C64 C68 C69 60(2) .
C63 C64 C68 C70 -60.5(16) .
C63 C64 C68 C71 -179.7(12) .
C64 C65 C66 C67 0.0 .
C64 C65 C66 C72 177.4(12) .
C65 C64 C68 C69 -119.1(15) .
C65 C64 C68 C70 120.2(14) .
C65 C64 C68 C71 1(2) .
C65 C66 C67 C62 0.0 .
C65 C66 C72 C73 174.3(8) .
C65 C66 C72 C76 -8.9(14) .
C66 C72 C73 C74 176.8(12) .
C66 C72 C76 C75 -176.8(12) .
C67 C62 C63 O4 -175.8(13) .
C67 C62 C63 C64 0.0 .
C67 C66 C72 C73 -8.3(12) .
C67 C66 C72 C76 168.5(8) .
C68 C64 C65 C66 179.3(13) .
C23 N3 C22 C17 -153.6(17) .
C23 N3 C22 C21 -33(2) .
C23 C24 C25 C26 -174.4(14) .
C23 C24 C29 O2 -4.7(17) .
C23 C24 C29 C28 173.7(15) .
C72 C66 C67 C62 -177.4(11) .
C72 C73 C74 N8 0.0 .
C73 C72 C76 C75 0.0 .
C73 C74 N8 C75 0.0 .
C74 N8 C75 C76 0.0 .
N8 C75 C76 C72 0.0 .
C76 C72 C73 C74 0.0 .
N7 C55 C56 C57 174.1(15) .
N7 C55 C60 N6 -49.5(17) .
N7 C55 C60 C59 -170.1(12) .
C77 C78 C79 C80 151(3) .
N9 C78 C79 C80 -102(3) .
C81 C82 C83 C84 175(3) .
N10 C82 C83 C84 -70(4) .
