#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125723.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_4125723
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 H255 N24 O12 Zn6, 6(O)'
_chemical_formula_sum            'C228 H255 N24 O18 Zn6'
_chemical_formula_weight         4011.76
_chemical_name_systematic
;
 ?
;
_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             2016-10-08
_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                   43.9623(12)
_cell_length_b                   43.9623(12)
_cell_length_c                   11.3572(5)
_cell_measurement_reflns_used    7533
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.93
_cell_measurement_theta_min      2.88
_cell_volume                     19009.2(11)
_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      173.15
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7977
_diffrn_reflns_point_group_measured_fraction_full 0.647
_diffrn_reflns_point_group_measured_fraction_max 0.647
_diffrn_reflns_theta_full        49.986
_diffrn_reflns_theta_max         49.986
_diffrn_reflns_theta_min         3.483
_exptl_absorpt_coefficient_mu    1.074
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       block
_exptl_crystal_F_000             6345
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 1048 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1469P)²+0.8157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.347
_reflns_Friedel_fraction_full    0.333
_reflns_Friedel_fraction_max     0.333
_reflns_number_gt                4773
_reflns_number_total             5630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            R-2.cif
_cod_data_source_block           R-2
_cod_depositor_comments
;

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        19009.1(13)
_cod_database_code               4125723
_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   0.958
_shelx_estimated_absorpt_t_min   0.929
_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
 C30-C33
 1.52 with sigma of 0.02
 C30-C32
 1.52 with sigma of 0.02
 C30-C31
 1.52 with sigma of 0.02
 C50-C53
 1.52 with sigma of 0.02
 C50-C52
 1.52 with sigma of 0.02
 C50-C51
 1.52 with sigma of 0.02
 C68-C69
 1.52 with sigma of 0.02
 C68-C70
 1.52 with sigma of 0.02
 C68-C71
 1.52 with sigma of 0.02
 C12-C13
 1.52 with sigma of 0.02
 C12-C14
 1.52 with sigma of 0.02
 C12-C15
 1.52 with sigma of 0.02
 N3-C23
 1.55 with sigma of 0.02
 N2-C16
 1.22 with sigma of 0.02
 C44-C41
 1.39 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C17(H17), C22(H22), C55(H55), C60(H60)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
3.c Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), 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.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C11(H11), C16(H16), C27(H27),
 C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42),
  C43(H43), C45(H45), C49(H49), C54(H54), C61(H61), C65(H65), C67(H67),
 C73(H73), C74(H74), C75(H75), C76(H76)
3.e 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 0.71962(4) -0.11139(4) 0.85695(12) 0.0605(5) Uani 1 1 d .
Zn2 Zn 0.88858(4) 0.16989(4) 0.40969(12) 0.0647(6) Uani 1 1 d .
O1 O 0.8753(2) 0.1206(2) 0.3778(8) 0.077(3) Uani 1 1 d .
O2 O 0.9132(3) 0.1872(2) 0.2611(8) 0.080(3) Uani 1 1 d .
O3 O 0.7243(2) -0.0902(2) 1.0166(7) 0.070(2) Uani 1 1 d .
O4 O 0.7579(3) -0.1222(3) 0.8817(8) 0.081(3) Uani 1 1 d .
N2 N 0.6940(3) -0.1580(3) 0.7636(10) 0.075(3) Uani 1 1 d D
N3 N 0.6705(3) -0.1150(3) 0.8324(9) 0.071(3) Uani 1 1 d D
N6 N 0.8474(3) 0.1511(3) 0.5330(9) 0.068(3) Uani 1 1 d .
N7 N 0.8740(3) 0.2083(3) 0.4013(10) 0.075(3) Uani 1 1 d .
N1 N 0.8123(2) -0.2555(2) 0.5212(8) 0.077(3) Uani 1 1 d .
C1 C 0.7812(2) -0.2563(3) 0.4924(9) 0.122(6) Uani 1 1 d G
H1 H 0.7664 -0.2717 0.4325 0.146 Uiso 1 1 calc R
C2 C 0.7716(2) -0.2346(3) 0.5512(10) 0.113(6) Uani 1 1 d G
H2 H 0.7503 -0.2352 0.5315 0.135 Uiso 1 1 calc R
C3 C 0.7932(3) -0.2121(3) 0.6388(9) 0.086(5) Uani 1 1 d G
C4 C 0.8243(2) -0.2113(3) 0.6676(8) 0.087(5) Uani 1 1 d G
H4 H 0.8391 -0.1958 0.7275 0.104 Uiso 1 1 calc R
C5 C 0.8339(2) -0.2329(3) 0.6089(9) 0.087(4) Uani 1 1 d G
H5 H 0.8552 -0.2324 0.6286 0.105 Uiso 1 1 calc R
C12 C 0.8270(4) -0.1092(4) 0.9184(12) 0.084(4) Uani 1 1 d D
C6 C 0.7838(2) -0.1874(2) 0.7040(7) 0.059(3) Uani 1 1 d .
C7 C 0.75043(19) -0.1916(2) 0.6920(7) 0.077(4) Uani 1 1 d G
H7 H 0.7336 -0.2097 0.6427 0.092 Uiso 1 1 calc R
C8 C 0.74172(18) -0.1695(2) 0.7520(8) 0.066(4) Uani 1 1 d G
C9 C 0.7664(2) -0.1431(2) 0.8241(7) 0.065(3) Uani 1 1 d G
C10 C 0.7997(2) -0.1389(2) 0.8361(7) 0.064(3) Uani 1 1 d G
C11 C 0.80845(17) -0.1611(2) 0.7761(8) 0.072(4) Uani 1 1 d G
H11 H 0.8312 -0.1582 0.7843 0.086 Uiso 1 1 calc R
C13 C 0.8132(5) -0.1131(4) 1.0436(14) 0.106(5) Uani 1 1 d D
H13A H 0.8085 -0.1357 1.0758 0.159 Uiso 1 1 calc R
H13B H 0.8309 -0.0940 1.0924 0.159 Uiso 1 1 calc R
H13C H 0.7915 -0.1120 1.0432 0.159 Uiso 1 1 calc R
C14 C 0.8347(5) -0.0743(4) 0.8651(18) 0.119(6) Uani 1 1 d D
H14A H 0.8436 -0.0725 0.7847 0.179 Uiso 1 1 calc R
H14B H 0.8132 -0.0730 0.8636 0.179 Uiso 1 1 calc R
H14C H 0.8525 -0.0550 0.9128 0.179 Uiso 1 1 calc R
C15 C 0.8618(4) -0.1093(5) 0.9230(18) 0.117(6) Uani 1 1 d D
H15A H 0.8712 -0.1068 0.8431 0.175 Uiso 1 1 calc R
H15B H 0.8786 -0.0896 0.9717 0.175 Uiso 1 1 calc R
H15C H 0.8578 -0.1315 0.9572 0.175 Uiso 1 1 calc R
C16 C 0.7064(3) -0.1769(3) 0.7271(11) 0.060(3) Uani 1 1 d D
H16 H 0.6917 -0.1970 0.6810 0.071 Uiso 1 1 calc R
C17 C 0.6550(3) -0.1698(3) 0.7378(11) 0.064(3) Uani 1 1 d .
H17 H 0.6402 -0.1846 0.8046 0.076 Uiso 1 1 calc R
C18 C 0.6405(4) -0.1907(4) 0.6191(14) 0.089(5) Uani 1 1 d .
H18A H 0.6569 -0.1776 0.5542 0.107 Uiso 1 1 calc R
H18B H 0.6389 -0.2139 0.6258 0.107 Uiso 1 1 calc R
C19 C 0.6046(4) -0.1958(4) 0.5909(14) 0.093(5) Uani 1 1 d .
H19A H 0.5977 -0.2063 0.5115 0.111 Uiso 1 1 calc R
H19B H 0.5875 -0.2128 0.6478 0.111 Uiso 1 1 calc R
C20 C 0.6020(4) -0.1642(4) 0.5937(12) 0.090(4) Uani 1 1 d .
H20A H 0.5772 -0.1705 0.5819 0.108 Uiso 1 1 calc R
H20B H 0.6160 -0.1485 0.5286 0.108 Uiso 1 1 calc R
C21 C 0.6152(3) -0.1447(4) 0.7114(14) 0.084(4) Uani 1 1 d .
H21A H 0.6140 -0.1229 0.7102 0.100 Uiso 1 1 calc R
H21B H 0.6002 -0.1597 0.7765 0.100 Uiso 1 1 calc R
C22 C 0.6524(3) -0.1361(3) 0.7307(9) 0.065(3) Uani 1 1 d .
H22 H 0.6661 -0.1228 0.6598 0.078 Uiso 1 1 calc R
C23 C 0.6527(4) -0.1139(5) 0.9352(14) 0.110(6) Uani 1 1 d D
H23A H 0.6425 -0.1372 0.9732 0.132 Uiso 1 1 calc R
H23B H 0.6328 -0.1110 0.9090 0.132 Uiso 1 1 calc R
C24 C 0.67082(19) -0.08832(19) 1.0240(7) 0.061(3) Uani 1 1 d .
C25 C 0.70572(19) -0.07561(19) 1.0549(7) 0.062(3) Uani 1 1 d G
C26 C 0.72235(16) -0.0474(2) 1.1319(7) 0.062(3) Uani 1 1 d G
C27 C 0.7041(2) -0.03187(19) 1.1780(7) 0.067(3) Uani 1 1 d G
H27 H 0.7155 -0.0126 1.2307 0.080 Uiso 1 1 calc R
C28 C 0.6692(2) -0.0446(2) 1.1472(7) 0.074(4) Uani 1 1 d G
C29 C 0.65255(15) -0.0728(2) 1.0701(7) 0.070(4) Uani 1 1 d G
H29 H 0.6287 -0.0815 1.0490 0.084 Uiso 1 1 calc R
C30 C 0.7617(3) -0.0311(3) 1.1690(10) 0.067(3) Uani 1 1 d D
C31 C 0.7684(5) -0.0580(4) 1.2293(17) 0.115(6) Uani 1 1 d D
H31A H 0.7536 -0.0669 1.2998 0.173 Uiso 1 1 calc R
H31B H 0.7626 -0.0775 1.1751 0.173 Uiso 1 1 calc R
H31C H 0.7932 -0.0470 1.2518 0.173 Uiso 1 1 calc R
C32 C 0.7859(4) -0.0185(5) 1.0588(13) 0.115(6) Uani 1 1 d D
H32A H 0.7827 -0.0009 1.0163 0.173 Uiso 1 1 calc R
H32B H 0.8105 -0.0080 1.0837 0.173 Uiso 1 1 calc R
H32C H 0.7799 -0.0385 1.0070 0.173 Uiso 1 1 calc R
C33 C 0.7757(5) 0.0015(4) 1.2522(19) 0.132(8) Uani 1 1 d D
H33A H 0.7718 0.0194 1.2157 0.198 Uiso 1 1 calc R
H33B H 0.7633 -0.0057 1.3277 0.198 Uiso 1 1 calc R
H33C H 0.8009 0.0111 1.2656 0.198 Uiso 1 1 calc R
C34 C 0.6498(2) -0.0252(3) 1.1872(9) 0.078(4) Uani 1 1 d .
C35 C 0.6133(2) -0.0431(2) 1.1899(10) 0.095(5) Uani 1 1 d G
H35 H 0.6005 -0.0674 1.1709 0.114 Uiso 1 1 calc R
C36 C 0.5956(2) -0.0255(3) 1.2205(11) 0.122(6) Uani 1 1 d G
H36 H 0.5706 -0.0378 1.2223 0.147 Uiso 1 1 calc R
N4 N 0.6143(3) 0.0100(3) 1.2482(12) 0.134(6) Uani 1 1 d G
C37 C 0.6508(3) 0.0280(2) 1.2455(12) 0.127(7) Uani 1 1 d G
H37 H 0.6636 0.0522 1.2645 0.152 Uiso 1 1 calc R
C38 C 0.6686(2) 0.0104(3) 1.2149(10) 0.108(6) Uani 1 1 d G
H38 H 0.6935 0.0226 1.2131 0.129 Uiso 1 1 calc R
C51 C 0.8826(5) 0.0745(5) 0.2076(13) 0.107(5) Uani 1 1 d D
H51A H 0.8831 0.0970 0.2107 0.160 Uiso 1 1 calc R
H51B H 0.9010 0.0764 0.1539 0.160 Uiso 1 1 calc R
H51C H 0.8596 0.0562 0.1791 0.160 Uiso 1 1 calc R
N5 N 0.7484(2) -0.06743(17) 0.7486(7) 0.076(3) Uani 1 1 d .
C39 C 0.7492(2) -0.0365(2) 0.7805(7) 0.096(5) Uani 1 1 d G
H39 H 0.7352 -0.0365 0.8440 0.116 Uiso 1 1 calc R
C40 C 0.7706(3) -0.00560(17) 0.7194(8) 0.092(5) Uani 1 1 d G
H40 H 0.7712 0.0155 0.7412 0.111 Uiso 1 1 calc R
C41 C 0.7912(2) -0.00566(17) 0.6264(7) 0.073(4) Uani 1 1 d DG
C42 C 0.7903(2) -0.0366(2) 0.5945(7) 0.084(4) Uani 1 1 d G
H42 H 0.8043 -0.0366 0.5310 0.100 Uiso 1 1 calc R
C43 C 0.7689(2) -0.06749(17) 0.6556(8) 0.075(4) Uani 1 1 d G
H43 H 0.7683 -0.0886 0.6338 0.090 Uiso 1 1 calc R
C50 C 0.8892(4) 0.0648(3) 0.3320(14) 0.088(5) Uani 1 1 d D
C44 C 0.8154(2) 0.02956(18) 0.5596(8) 0.088(4) Uani 1 1 d D
C45 C 0.8111(2) 0.0583(2) 0.5819(7) 0.067(3) Uani 1 1 d G
H45 H 0.7941 0.0564 0.6374 0.080 Uiso 1 1 calc R
C46 C 0.8317(2) 0.08976(18) 0.5228(8) 0.063(3) Uani 1 1 d G
C47 C 0.8566(2) 0.09252(17) 0.4415(7) 0.063(4) Uani 1 1 d G
C48 C 0.8609(2) 0.0638(2) 0.4193(7) 0.073(4) Uani 1 1 d G
C49 C 0.8403(2) 0.03232(18) 0.4783(8) 0.073(4) Uani 1 1 d G
H49 H 0.8432 0.0127 0.4631 0.087 Uiso 1 1 calc R
C52 C 0.8883(6) 0.0301(5) 0.324(2) 0.146(9) Uani 1 1 d D
H52A H 0.8648 0.0118 0.2985 0.219 Uiso 1 1 calc R
H52B H 0.9057 0.0320 0.2660 0.219 Uiso 1 1 calc R
H52C H 0.8936 0.0240 0.4007 0.219 Uiso 1 1 calc R
C53 C 0.9265(4) 0.0926(5) 0.3716(17) 0.116(6) Uani 1 1 d D
H53A H 0.9279 0.1155 0.3780 0.175 Uiso 1 1 calc R
H53B H 0.9315 0.0859 0.4484 0.175 Uiso 1 1 calc R
H53C H 0.9436 0.0940 0.3137 0.175 Uiso 1 1 calc R
C54 C 0.8292(4) 0.1199(5) 0.5623(12) 0.085(5) Uani 1 1 d .
H54 H 0.8113 0.1150 0.6181 0.102 Uiso 1 1 calc R
C55 C 0.8439(3) 0.1797(3) 0.5845(12) 0.074(3) Uani 1 1 d .
H55 H 0.8653 0.1940 0.6339 0.088 Uiso 1 1 calc R
C56 C 0.8121(4) 0.1696(4) 0.6621(13) 0.085(4) Uani 1 1 d .
H56A H 0.8106 0.1532 0.7246 0.102 Uiso 1 1 calc R
H56B H 0.7903 0.1579 0.6146 0.102 Uiso 1 1 calc R
C57 C 0.8166(6) 0.2035(5) 0.7168(14) 0.113(6) Uani 1 1 d .
H57A H 0.8384 0.2150 0.7643 0.136 Uiso 1 1 calc R
H57B H 0.7965 0.1979 0.7694 0.136 Uiso 1 1 calc R
C58 C 0.8185(4) 0.2287(4) 0.6168(14) 0.094(4) Uani 1 1 d .
H58A H 0.7959 0.2178 0.5736 0.113 Uiso 1 1 calc R
H58B H 0.8221 0.2509 0.6521 0.113 Uiso 1 1 calc R
C59 C 0.8479(4) 0.2368(4) 0.5317(16) 0.087(5) Uani 1 1 d .
H59A H 0.8707 0.2508 0.5725 0.104 Uiso 1 1 calc R
H59B H 0.8470 0.2512 0.4661 0.104 Uiso 1 1 calc R
C60 C 0.8456(3) 0.2029(3) 0.4810(11) 0.071(3) Uani 1 1 d .
H60 H 0.8230 0.1899 0.4366 0.085 Uiso 1 1 calc R
C61 C 0.8850(3) 0.2315(4) 0.3262(11) 0.067(4) Uani 1 1 d .
H61 H 0.8736 0.2449 0.3216 0.080 Uiso 1 1 calc R
C62 C 0.91363(18) 0.2409(2) 0.2430(7) 0.067(4) Uani 1 1 d .
C63 C 0.9285(2) 0.22033(17) 0.2151(7) 0.063(3) Uani 1 1 d G
C64 C 0.9580(2) 0.2337(2) 0.1431(8) 0.065(3) Uani 1 1 d G
C65 C 0.97260(19) 0.2677(2) 0.0991(7) 0.077(4) Uani 1 1 d G
H65 H 0.9928 0.2769 0.0498 0.092 Uiso 1 1 calc R
C66 C 0.9577(2) 0.28823(16) 0.1270(7) 0.066(4) Uani 1 1 d G
C67 C 0.9283(2) 0.2748(2) 0.1989(7) 0.063(4) Uani 1 1 d G
H67 H 0.9181 0.2889 0.2180 0.076 Uiso 1 1 calc R
C68 C 0.9757(4) 0.2113(4) 0.1136(13) 0.088(5) Uani 1 1 d D
C69 C 0.9884(5) 0.2024(5) 0.2252(16) 0.115(6) Uani 1 1 d D
H69A H 0.9687 0.1899 0.2795 0.172 Uiso 1 1 calc R
H69B H 0.9985 0.1876 0.2060 0.172 Uiso 1 1 calc R
H69C H 1.0064 0.2242 0.2625 0.172 Uiso 1 1 calc R
C70 C 0.9490(4) 0.1780(4) 0.0459(17) 0.118(6) Uani 1 1 d D
H70A H 0.9415 0.1849 -0.0255 0.177 Uiso 1 1 calc R
H70B H 0.9601 0.1642 0.0242 0.177 Uiso 1 1 calc R
H70C H 0.9286 0.1638 0.0960 0.177 Uiso 1 1 calc R
C71 C 1.0055(4) 0.2310(4) 0.0254(14) 0.096(5) Uani 1 1 d D
H71A H 0.9962 0.2362 -0.0455 0.144 Uiso 1 1 calc R
H71B H 1.0236 0.2530 0.0609 0.144 Uiso 1 1 calc R
H71C H 1.0157 0.2164 0.0043 0.144 Uiso 1 1 calc R
C72 C 0.9755(2) 0.32722(19) 0.0924(9) 0.070(4) Uani 1 1 d .
C73 C 0.9573(2) 0.3454(3) 0.0993(13) 0.148(9) Uani 1 1 d G
H73 H 0.9334 0.3336 0.1235 0.177 Uiso 1 1 calc R
C74 C 0.9740(3) 0.3809(3) 0.0710(13) 0.172(11) Uani 1 1 d G
H74 H 0.9615 0.3934 0.0757 0.206 Uiso 1 1 calc R
N8 N 1.0089(3) 0.39821(19) 0.0356(11) 0.117(5) Uani 1 1 d G
C75 C 1.0272(2) 0.3800(2) 0.0286(11) 0.102(5) Uani 1 1 d G
H75 H 1.0511 0.3918 0.0044 0.123 Uiso 1 1 calc R
C76 C 1.0105(2) 0.3445(2) 0.0570(9) 0.074(4) Uani 1 1 d G
H76 H 1.0230 0.3321 0.0522 0.089 Uiso 1 1 calc R
O5 O 0.8811(16) 0.0355(16) 0.806(5) 0.54(3) Uiso 1 1 d .
O6 O 0.8523(10) 0.9067(10) 0.456(3) 0.367(17) Uiso 1 1 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
O3 Zn1 N2 143.5(4) . .
O3 Zn1 N3 91.0(4) . .
O3 Zn1 N5 103.2(4) . .
O4 Zn1 O3 94.7(4) . .
O4 Zn1 N2 86.7(4) . .
O4 Zn1 N3 164.2(4) . .
O4 Zn1 N5 96.3(4) . .
N2 Zn1 N3 80.1(4) . .
N2 Zn1 N5 113.0(4) . .
N5 Zn1 N3 96.6(4) . .
O1 Zn2 N6 88.1(4) . .
O1 Zn2 N7 146.9(4) . .
O1 Zn2 N1 103.5(4) . 3_765
O2 Zn2 O1 94.1(4) . .
O2 Zn2 N6 159.0(4) . .
O2 Zn2 N7 88.9(4) . .
O2 Zn2 N1 98.7(4) . 3_765
N7 Zn2 N6 78.2(4) . .
N7 Zn2 N1 108.7(4) . 3_765
N1 Zn2 N6 101.0(4) 3_765 .
C47 O1 Zn2 129.5(7) . .
C63 O2 Zn2 129.0(7) . .
C25 O3 Zn1 125.0(6) . .
C9 O4 Zn1 131.5(7) . .
C16 N2 Zn1 128.1(9) . .
C16 N2 C17 118.9(11) . .
C17 N2 Zn1 113.0(8) . .
C22 N3 Zn1 111.7(7) . .
C23 N3 Zn1 116.8(9) . .
C23 N3 C22 123.0(10) . .
C54 N6 Zn2 124.4(10) . .
C54 N6 C55 123.9(12) . .
C55 N6 Zn2 111.6(7) . .
C60 N7 Zn2 115.0(8) . .
C61 N7 Zn2 123.2(9) . .
C61 N7 C60 121.2(11) . .
C1 N1 Zn2 118.2(5) . 2_645
C1 N1 C5 120.0 . .
C5 N1 Zn2 120.8(5) . 2_645
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(7) . .
C4 C3 C2 120.0 . .
C4 C3 C6 118.6(7) . .
C3 C4 H4 120.0 . .
C3 C4 C5 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 111.6(11) . .
C13 C12 C14 111.1(13) . .
C13 C12 C15 108.0(14) . .
C14 C12 C10 107.2(12) . .
C14 C12 C15 107.2(14) . .
C15 C12 C10 111.6(11) . .
C7 C6 C3 119.9(6) . .
C7 C6 C11 120.0 . .
C11 C6 C3 120.1(6) . .
C6 C7 H7 120.0 . .
C6 C7 C8 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 C16 112.8(7) . .
C9 C8 C16 127.2(7) . .
O4 C9 C8 119.8(7) . .
O4 C9 C10 120.2(7) . .
C10 C9 C8 120.0 . .
C9 C10 C12 119.1(7) . .
C11 C10 C12 120.9(7) . .
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 123.5(12) . .
N2 C16 H16 118.3 . .
C8 C16 H16 118.3 . .
N2 C17 H17 109.1 . .
N2 C17 C18 114.5(10) . .
C18 C17 H17 109.1 . .
C22 C17 N2 106.8(9) . .
C22 C17 H17 109.1 . .
C22 C17 C18 108.1(10) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.0 . .
C19 C18 C17 110.9(11) . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
C18 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C20 C19 C18 115.4(12) . .
C20 C19 H19A 108.4 . .
C20 C19 H19B 108.4 . .
C19 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C19 C20 C21 111.3(12) . .
H20A C20 H20B 108.0 . .
C21 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C20 C21 H21A 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C22 C21 C20 109.2(12) . .
C22 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
N3 C22 C17 107.0(9) . .
N3 C22 C21 117.3(11) . .
N3 C22 H22 107.0 . .
C17 C22 H22 107.0 . .
C21 C22 C17 111.1(11) . .
C21 C22 H22 107.0 . .
N3 C23 H23A 107.1 . .
N3 C23 H23B 107.1 . .
N3 C23 C24 120.8(12) . .
H23A C23 H23B 106.8 . .
C24 C23 H23A 107.1 . .
C24 C23 H23B 107.1 . .
C25 C24 C23 124.5(8) . .
C25 C24 C29 120.0 . .
C29 C24 C23 115.0(8) . .
O3 C25 C24 122.7(6) . .
O3 C25 C26 117.2(6) . .
C24 C25 C26 120.0 . .
C25 C26 C30 123.1(6) . .
C27 C26 C25 120.0 . .
C27 C26 C30 116.9(6) . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C34 120.4(6) . .
C29 C28 C27 120.0 . .
C29 C28 C34 119.3(6) . .
C24 C29 H29 120.0 . .
C28 C29 C24 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C26 111.5(10) . .
C31 C30 C32 106.0(14) . .
C31 C30 C33 107.5(13) . .
C32 C30 C26 110.5(10) . .
C32 C30 C33 105.9(13) . .
C33 C30 C26 115.0(11) . .
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 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 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 C28 119.5(7) . .
C35 C34 C38 120.0 . .
C38 C34 C28 120.5(7) . .
C34 C35 H35 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.0 . .
N4 C36 C35 120.0 . .
N4 C36 H36 120.0 . .
C36 N4 C37 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 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
C39 N5 Zn1 117.2(4) . .
C39 N5 C43 120.0 . .
C43 N5 Zn1 122.5(4) . .
N5 C39 H39 120.0 . .
N5 C39 C40 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 C44 119.2(6) . .
C42 C41 C44 120.8(6) . .
C41 C42 H42 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
N5 C43 H43 120.0 . .
C42 C43 N5 120.0 . .
C42 C43 H43 120.0 . .
C51 C50 C48 109.2(11) . .
C52 C50 C51 107.9(16) . .
C52 C50 C48 113.0(12) . .
C52 C50 C53 107.5(15) . .
C53 C50 C51 108.6(13) . .
C53 C50 C48 110.5(12) . .
C45 C44 C41 118.4(6) . .
C45 C44 C49 120.0 . .
C49 C44 C41 121.6(6) . .
C44 C45 H45 120.0 . .
C44 C45 C46 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C54 116.7(8) . .
C47 C46 C45 120.0 . .
C47 C46 C54 122.7(8) . .
O1 C47 C46 123.1(7) . .
O1 C47 C48 116.7(7) . .
C46 C47 C48 120.0 . .
C47 C48 C50 123.7(7) . .
C49 C48 C50 116.3(7) . .
C49 C48 C47 120.0 . .
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 . .
N6 C54 C46 128.7(13) . .
N6 C54 H54 115.6 . .
C46 C54 H54 115.6 . .
N6 C55 H55 107.2 . .
N6 C55 C56 117.1(10) . .
N6 C55 C60 105.9(11) . .
C56 C55 H55 107.2 . .
C56 C55 C60 111.8(11) . .
C60 C55 H55 107.2 . .
C55 C56 H56A 110.3 . .
C55 C56 H56B 110.3 . .
C55 C56 C57 107.3(13) . .
H56A C56 H56B 108.5 . .
C57 C56 H56A 110.3 . .
C57 C56 H56B 110.3 . .
C56 C57 H57A 109.8 . .
C56 C57 H57B 109.8 . .
C56 C57 C58 109.4(13) . .
H57A C57 H57B 108.2 . .
C58 C57 H57A 109.8 . .
C58 C57 H57B 109.8 . .
C57 C58 H58A 109.3 . .
C57 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C59 C58 C57 111.6(13) . .
C59 C58 H58A 109.3 . .
C59 C58 H58B 109.3 . .
C58 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
C58 C59 C60 112.0(11) . .
H59A C59 H59B 107.9 . .
C60 C59 H59A 109.2 . .
C60 C59 H59B 109.2 . .
N7 C60 C55 109.7(10) . .
N7 C60 C59 115.5(10) . .
N7 C60 H60 107.7 . .
C55 C60 C59 108.2(11) . .
C55 C60 H60 107.7 . .
C59 C60 H60 107.7 . .
N7 C61 H61 116.1 . .
N7 C61 C62 127.9(11) . .
C62 C61 H61 116.1 . .
C63 C62 C61 125.6(7) . .
C63 C62 C67 120.0 . .
C67 C62 C61 114.1(7) . .
O2 C63 C62 117.8(7) . .
O2 C63 C64 122.2(7) . .
C62 C63 C64 120.0 . .
C63 C64 C68 120.7(7) . .
C65 C64 C63 120.0 . .
C65 C64 C68 119.3(7) . .
C64 C65 H65 120.0 . .
C64 C65 C66 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C72 121.6(6) . .
C67 C66 C65 120.0 . .
C67 C66 C72 118.0(6) . .
C62 C67 H67 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C64 110.3(12) . .
C69 C68 C70 112.2(14) . .
C69 C68 C71 111.9(13) . .
C70 C68 C64 108.7(12) . .
C71 C68 C64 109.7(11) . .
C71 C68 C70 103.9(13) . .
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 120.6(7) . .
C73 C72 C76 120.0 . .
C76 C72 C66 119.4(7) . .
C72 C73 H73 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 H74 120.0 . .
N8 C74 C73 120.0 . .
N8 C74 H74 120.0 . .
C75 N8 C74 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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.002(8) .
Zn1 O4 1.984(10) .
Zn1 N2 2.069(11) .
Zn1 N3 2.103(11) .
Zn1 N5 2.099(5) .
Zn2 O1 1.976(9) .
Zn2 O2 1.943(10) .
Zn2 N6 2.103(10) .
Zn2 N7 2.089(11) .
Zn2 N1 2.096(6) 3_765
O1 C47 1.306(10) .
O2 C63 1.367(10) .
O3 C25 1.336(9) .
O4 C9 1.326(11) .
N2 C16 1.270(13) .
N2 C17 1.552(15) .
N3 C22 1.445(15) .
N3 C23 1.420(15) .
N6 C54 1.241(18) .
N6 C55 1.463(16) .
N7 C60 1.462(16) .
N7 C61 1.227(15) .
N1 Zn2 2.096(6) 2_645
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(8) .
C4 H4 0.9500 .
C4 C5 1.3900 .
C5 H5 0.9500 .
C12 C10 1.565(14) .
C12 C13 1.521(17) .
C12 C14 1.521(17) .
C12 C15 1.532(16) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 H7 0.9500 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 C16 1.447(14) .
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 H16 0.9500 .
C17 H17 1.0000 .
C17 C18 1.576(19) .
C17 C22 1.541(15) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.51(2) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.45(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.54(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.499(17) .
C22 H22 1.0000 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.421(16) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C26 C30 1.563(14) .
C27 H27 0.9500 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 C34 1.544(9) .
C29 H29 0.9500 .
C30 C31 1.518(16) .
C30 C32 1.556(16) .
C30 C33 1.562(15) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 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 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 C50 1.546(17) .
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 1.568(7) .
C42 H42 0.9500 .
C42 C43 1.3900 .
C43 H43 0.9500 .
C50 C48 1.574(17) .
C50 C52 1.507(17) .
C50 C53 1.542(16) .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 C47 1.3900 .
C46 C54 1.452(18) .
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 .
C55 H55 1.0000 .
C55 C56 1.518(19) .
C55 C60 1.532(17) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.53(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.56(2) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.51(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.553(19) .
C60 H60 1.0000 .
C61 H61 0.9500 .
C61 C62 1.457(16) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C68 1.569(16) .
C65 H65 0.9500 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C72 1.537(9) .
C67 H67 0.9500 .
C68 C69 1.513(17) .
C68 C70 1.546(17) .
C68 C71 1.527(16) .
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 .
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 O3 C25 C24 35.5(11) .
Zn1 O3 C25 C26 -146.7(6) .
Zn1 O4 C9 C8 -18.9(13) .
Zn1 O4 C9 C10 161.4(6) .
Zn1 N2 C16 C8 3.7(18) .
Zn1 N2 C17 C18 148.6(9) .
Zn1 N2 C17 C22 28.9(11) .
Zn1 N3 C22 C17 46.9(10) .
Zn1 N3 C22 C21 172.5(9) .
Zn1 N3 C23 C24 46(2) .
Zn1 N5 C39 C40 173.6(6) .
Zn1 N5 C43 C42 -173.2(6) .
Zn2 O1 C47 C46 25.1(13) .
Zn2 O1 C47 C48 -159.1(6) .
Zn2 O2 C63 C62 -31.2(11) .
Zn2 O2 C63 C64 148.5(6) .
Zn2 N6 C54 C46 1(2) .
Zn2 N6 C55 C56 171.7(10) .
Zn2 N6 C55 C60 46.3(11) .
Zn2 N7 C60 C55 23.5(13) .
Zn2 N7 C60 C59 146.0(10) .
Zn2 N7 C61 C62 -11.0(19) .
Zn2 N1 C1 C2 -168.6(7) 2_645
Zn2 N1 C5 C4 168.3(7) 2_645
O1 C47 C48 C50 6.1(11) .
O1 C47 C48 C49 -176.0(9) .
O2 C63 C64 C65 -179.7(9) .
O2 C63 C64 C68 -1.4(10) .
O3 C25 C26 C27 -177.8(8) .
O3 C25 C26 C30 3.4(10) .
O4 C9 C10 C12 0.1(11) .
O4 C9 C10 C11 179.7(9) .
N2 C17 C18 C19 -170.5(12) .
N2 C17 C22 N3 -48.1(12) .
N2 C17 C22 C21 -177.4(10) .
N3 C23 C24 C25 -34(2) .
N3 C23 C24 C29 137.6(13) .
N6 C55 C56 C57 173.4(11) .
N6 C55 C60 N7 -44.4(13) .
N6 C55 C60 C59 -171.2(9) .
N7 C61 C62 C63 15.7(18) .
N7 C61 C62 C67 -158.2(12) .
N1 C1 C2 C3 0.0 .
C1 N1 C5 C4 0.0 .
C1 C2 C3 C4 0.0 .
C1 C2 C3 C6 179.0(10) .
C2 C3 C4 C5 0.0 .
C2 C3 C6 C7 11.8(10) .
C2 C3 C6 C11 -168.8(6) .
C3 C4 C5 N1 0.0 .
C3 C6 C7 C8 179.4(9) .
C3 C6 C11 C10 -179.4(9) .
C4 C3 C6 C7 -169.2(6) .
C4 C3 C6 C11 10.2(10) .
C5 N1 C1 C2 0.0 .
C12 C10 C11 C6 179.6(10) .
C6 C3 C4 C5 -179.1(9) .
C6 C7 C8 C9 0.0 .
C6 C7 C8 C16 178.4(9) .
C7 C6 C11 C10 0.0 .
C7 C8 C9 O4 -179.7(9) .
C7 C8 C9 C10 0.0 .
C7 C8 C16 N2 -173.3(10) .
C8 C9 C10 C12 -179.6(10) .
C8 C9 C10 C11 0.0 .
C9 C8 C16 N2 5.0(16) .
C9 C10 C11 C6 0.0 .
C11 C6 C7 C8 0.0 .
C13 C12 C10 C9 57.4(14) .
C13 C12 C10 C11 -122.1(11) .
C14 C12 C10 C9 -64.5(13) .
C14 C12 C10 C11 115.9(11) .
C15 C12 C10 C9 178.5(11) .
C15 C12 C10 C11 -1.1(16) .
C16 N2 C17 C18 -31.4(16) .
C16 N2 C17 C22 -151.1(11) .
C16 C8 C9 O4 2.2(11) .
C16 C8 C9 C10 -178.2(10) .
C17 N2 C16 C8 -176.3(10) .
C17 C18 C19 C20 51.4(19) .
C18 C17 C22 N3 -171.8(10) .
C18 C17 C22 C21 58.9(13) .
C18 C19 C20 C21 -53.6(19) .
C19 C20 C21 C22 57.4(17) .
C20 C21 C22 N3 174.8(11) .
C20 C21 C22 C17 -61.7(15) .
C22 N3 C23 C24 -168.8(13) .
C22 C17 C18 C19 -51.6(16) .
C23 N3 C22 C17 -99.9(15) .
C23 N3 C22 C21 25.7(19) .
C23 C24 C25 O3 -10.7(14) .
C23 C24 C25 C26 171.6(13) .
C23 C24 C29 C28 -172.3(12) .
C24 C25 C26 C27 0.0 .
C24 C25 C26 C30 -178.8(9) .
C25 C24 C29 C28 0.0 .
C25 C26 C27 C28 0.0 .
C25 C26 C30 C31 -59.8(13) .
C25 C26 C30 C32 57.8(13) .
C25 C26 C30 C33 177.5(11) .
C26 C27 C28 C29 0.0 .
C26 C27 C28 C34 -173.5(8) .
C27 C26 C30 C31 121.4(11) .
C27 C26 C30 C32 -121.0(10) .
C27 C26 C30 C33 -1.3(14) .
C27 C28 C29 C24 0.0 .
C27 C28 C34 C35 -159.3(6) .
C27 C28 C34 C38 23.7(10) .
C28 C34 C35 C36 -177.0(9) .
C28 C34 C38 C37 176.9(10) .
C29 C24 C25 O3 177.7(9) .
C29 C24 C25 C26 0.0 .
C29 C28 C34 C35 27.2(10) .
C29 C28 C34 C38 -149.8(6) .
C30 C26 C27 C28 178.8(8) .
C34 C28 C29 C24 173.6(8) .
C34 C35 C36 N4 0.0 .
C35 C34 C38 C37 0.0 .
C35 C36 N4 C37 0.0 .
C36 N4 C37 C38 0.0 .
N4 C37 C38 C34 0.0 .
C38 C34 C35 C36 0.0 .
C51 C50 C48 C47 -59.7(13) .
C51 C50 C48 C49 122.3(10) .
N5 C39 C40 C41 0.0 .
C39 N5 C43 C42 0.0 .
C39 C40 C41 C42 0.0 .
C39 C40 C41 C44 -179.3(8) .
C40 C41 C42 C43 0.0 .
C40 C41 C44 C45 -11.0(9) .
C40 C41 C44 C49 170.1(6) .
C41 C42 C43 N5 0.0 .
C41 C44 C45 C46 -178.9(9) .
C41 C44 C49 C48 178.9(9) .
C42 C41 C44 C45 169.7(6) .
C42 C41 C44 C49 -9.2(10) .
C43 N5 C39 C40 0.0 .
C50 C48 C49 C44 178.1(9) .
C44 C41 C42 C43 179.3(9) .
C44 C45 C46 C47 0.0 .
C44 C45 C46 C54 -171.6(10) .
C45 C44 C49 C48 0.0 .
C45 C46 C47 O1 175.7(10) .
C45 C46 C47 C48 0.0 .
C45 C46 C54 N6 171.5(12) .
C46 C47 C48 C50 -177.9(10) .
C46 C47 C48 C49 0.0 .
C47 C46 C54 N6 0.1(19) .
C47 C48 C49 C44 0.0 .
C49 C44 C45 C46 0.0 .
C52 C50 C48 C47 -179.8(13) .
C52 C50 C48 C49 2.2(17) .
C53 C50 C48 C47 59.6(14) .
C53 C50 C48 C49 -118.4(11) .
C54 N6 C55 C56 -11.1(19) .
C54 N6 C55 C60 -136.5(13) .
C54 C46 C47 O1 -13.2(12) .
C54 C46 C47 C48 171.1(10) .
C55 N6 C54 C46 -175.9(12) .
C55 C56 C57 C58 60.5(18) .
C56 C55 C60 N7 -173.0(11) .
C56 C55 C60 C59 60.2(13) .
C56 C57 C58 C59 -57.2(19) .
C57 C58 C59 C60 54.1(18) .
C58 C59 C60 N7 -177.6(12) .
C58 C59 C60 C55 -54.3(16) .
C60 N7 C61 C62 178.0(12) .
C60 C55 C56 C57 -64.2(15) .
C61 N7 C60 C55 -164.8(12) .
C61 N7 C60 C59 -42.3(18) .
C61 C62 C63 O2 6.1(10) .
C61 C62 C63 C64 -173.6(10) .
C61 C62 C67 C66 174.3(9) .
C62 C63 C64 C65 0.0 .
C62 C63 C64 C68 178.3(9) .
C63 C62 C67 C66 0.0 .
C63 C64 C65 C66 0.0 .
C63 C64 C68 C69 -60.9(13) .
C63 C64 C68 C70 62.4(13) .
C63 C64 C68 C71 175.4(9) .
C64 C65 C66 C67 0.0 .
C64 C65 C66 C72 172.7(8) .
C65 C64 C68 C69 117.4(11) .
C65 C64 C68 C70 -119.3(11) .
C65 C64 C68 C71 -6.3(14) .
C65 C66 C67 C62 0.0 .
C65 C66 C72 C73 166.9(6) .
C65 C66 C72 C76 -14.9(10) .
C66 C72 C73 C74 178.2(9) .
C66 C72 C76 C75 -178.2(9) .
C67 C62 C63 O2 179.7(8) .
C67 C62 C63 C64 0.0 .
C67 C66 C72 C73 -20.3(9) .
C67 C66 C72 C76 157.9(7) .
C68 C64 C65 C66 -178.3(9) .
C72 C66 C67 C62 -172.9(8) .
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 .
