#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/57/4125725.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_4125725
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(C O)'
_chemical_formula_sum            'C234 H258 N24 O18 Zn6'
_chemical_formula_weight         4086.85
_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                   43.7244(16)
_cell_length_b                   43.7244(16)
_cell_length_c                   11.6830(9)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      3.5
_cell_volume                     19343.4(18)
_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      123.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0986
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18016
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        54.997
_diffrn_reflns_theta_max         54.997
_diffrn_reflns_theta_min         3.501
_exptl_absorpt_coefficient_mu    1.063
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_description       block
_exptl_crystal_F_000             6462
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         9181
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0828
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                6857
_reflns_number_total             9181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            R-1.cif
_cod_data_source_block           sad
_cod_depositor_comments
;

2021-08-29
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        19343(2)
_cod_database_code               4125725
_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.
;
_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
 O12-C78
 1.48 with sigma of 0.02
 O11-C77
 1.48 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N4, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Fixed occupancy and ADP/Uiso:
 O11, C77, O12, C78
4.b Ternary CH refined with riding coordinates:
 C17(H17), C22(H22), C55(H55), C60(H60)
4.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)
4.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)
4.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)
4.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
_atom_site_refinement_flags_adp
Zn1 Zn 0.28315(4) 0.17195(4) 0.17878(10) 0.0596(6) Uani 1 1 d . .
Zn2 Zn 0.17415(4) -0.11232(4) 0.59589(10) 0.0586(5) Uani 1 1 d . .
N2 N 0.3327(3) 0.2201(3) 0.2031(7) 0.061(3) Uani 1 1 d . .
N3 N 0.3084(3) 0.1515(3) 0.2672(9) 0.069(3) Uani 1 1 d . .
N6 N 0.2181(3) -0.1221(3) 0.5853(8) 0.064(3) Uani 1 1 d . .
O1 O 0.2805(3) 0.1848(2) 0.0204(8) 0.076(2) Uani 1 1 d . .
O2 O 0.2444(3) 0.1232(2) 0.1530(9) 0.083(3) Uani 1 1 d . .
O3 O 0.1250(2) -0.1243(2) 0.6237(8) 0.080(3) Uani 1 1 d . .
O4 O 0.1885(2) -0.0921(3) 0.7502(7) 0.076(2) Uani 1 1 d . .
N1 N 0.3875(3) 0.3954(2) -0.2157(12) 0.135(6) Uani 1 1 d . .
C1 C 0.3510(3) 0.3749(3) -0.2231(12) 0.125(7) Uani 1 1 d G .
H1 H 0.3375 0.3850 -0.2505 0.150 Uiso 1 1 calc R .
C2 C 0.3341(2) 0.3397(3) -0.1902(11) 0.124(8) Uani 1 1 d G .
H2 H 0.3091 0.3256 -0.1953 0.149 Uiso 1 1 calc R .
C3 C 0.3538(2) 0.3249(2) -0.1500(9) 0.080(4) Uani 1 1 d DG .
C4 C 0.3903(2) 0.3454(3) -0.1427(11) 0.139(9) Uani 1 1 d G .
H4 H 0.4037 0.3353 -0.1152 0.167 Uiso 1 1 calc R .
C5 C 0.4072(2) 0.3807(3) -0.1755(12) 0.113(7) Uani 1 1 d G .
H5 H 0.4322 0.3947 -0.1705 0.135 Uiso 1 1 calc R .
C12 C 0.2398(4) 0.2059(4) -0.1256(11) 0.080(4) Uani 1 1 d D .
C6 C 0.3336(2) 0.28621(16) -0.1077(7) 0.083(4) Uani 1 1 d D .
C7 C 0.35025(16) 0.2744(2) -0.0334(6) 0.061(3) Uani 1 1 d G .
H7 H 0.3741 0.2897 -0.0117 0.074 Uiso 1 1 calc R .
C8 C 0.33203(19) 0.2402(2) 0.0094(6) 0.075(4) Uani 1 1 d G .
C9 C 0.2971(2) 0.21774(16) -0.0223(6) 0.069(3) Uani 1 1 d G .
C10 C 0.28042(16) 0.22955(19) -0.0967(6) 0.058(3) Uani 1 1 d DG .
C11 C 0.2986(2) 0.2638(2) -0.1394(6) 0.064(3) Uani 1 1 d G .
H11 H 0.2872 0.2719 -0.1903 0.077 Uiso 1 1 calc R .
C13 C 0.2165(6) 0.1954(8) -0.0182(18) 0.144(9) Uani 1 1 d . .
H13A H 0.2237 0.1829 0.0351 0.215 Uiso 1 1 calc R .
H13B H 0.2190 0.2167 0.0187 0.215 Uiso 1 1 calc R .
H13C H 0.1917 0.1799 -0.0399 0.215 Uiso 1 1 calc R .
C14 C 0.2347(5) 0.1729(4) -0.1911(16) 0.098(5) Uani 1 1 d D .
H14A H 0.2498 0.1803 -0.2591 0.147 Uiso 1 1 calc R .
H14B H 0.2410 0.1589 -0.1412 0.147 Uiso 1 1 calc R .
H14C H 0.2099 0.1585 -0.2145 0.147 Uiso 1 1 calc R .
C15 C 0.2275(4) 0.2252(5) -0.2066(16) 0.102(5) Uani 1 1 d D .
H15A H 0.2419 0.2322 -0.2761 0.153 Uiso 1 1 calc R .
H15B H 0.2026 0.2095 -0.2269 0.153 Uiso 1 1 calc R .
H15C H 0.2299 0.2463 -0.1683 0.153 Uiso 1 1 calc R .
C16 C 0.3512(4) 0.2281(5) 0.0878(12) 0.085(4) Uani 1 1 d . .
H16A H 0.3762 0.2469 0.0958 0.102 Uiso 1 1 calc R .
H16B H 0.3505 0.2067 0.0565 0.102 Uiso 1 1 calc R .
C17 C 0.3501(4) 0.2155(3) 0.3015(8) 0.065(3) Uani 1 1 d . .
H17 H 0.3357 0.2148 0.3691 0.078 Uiso 1 1 calc R .
C18 C 0.3870(4) 0.2442(4) 0.3263(10) 0.072(4) Uani 1 1 d . .
H18A H 0.3878 0.2672 0.3295 0.086 Uiso 1 1 calc R .
H18B H 0.4029 0.2452 0.2642 0.086 Uiso 1 1 calc R .
C19 C 0.3996(5) 0.2372(4) 0.4408(11) 0.097(5) Uani 1 1 d . .
H19A H 0.4240 0.2562 0.4566 0.117 Uiso 1 1 calc R .
H19B H 0.3842 0.2368 0.5035 0.117 Uiso 1 1 calc R .
C20 C 0.3982(4) 0.2025(4) 0.4345(13) 0.096(5) Uani 1 1 d D .
H20A H 0.4154 0.2038 0.3766 0.115 Uiso 1 1 calc R .
H20B H 0.4051 0.1973 0.5095 0.115 Uiso 1 1 calc R .
C21 C 0.3625(3) 0.1736(4) 0.4038(12) 0.078(4) Uani 1 1 d D .
H21A H 0.3634 0.1515 0.3966 0.094 Uiso 1 1 calc R .
H21B H 0.3463 0.1703 0.4678 0.094 Uiso 1 1 calc R .
C22 C 0.3472(4) 0.1785(4) 0.2975(10) 0.076(4) Uani 1 1 d . .
H22 H 0.3622 0.1788 0.2325 0.092 Uiso 1 1 calc R .
C24 C 0.26162(18) 0.09109(17) 0.2811(6) 0.077(4) Uani 1 1 d . .
C25 C 0.2529(2) 0.0594(2) 0.3352(6) 0.066(3) Uani 1 1 d G .
H25 H 0.2694 0.0581 0.3850 0.079 Uiso 1 1 calc R .
C26 C 0.2201(2) 0.02973(17) 0.3165(7) 0.076(4) Uani 1 1 d G .
C27 C 0.19594(19) 0.03165(18) 0.2436(8) 0.079(4) Uani 1 1 d G .
H27 H 0.1735 0.0113 0.2308 0.095 Uiso 1 1 calc R .
C28 C 0.2047(2) 0.0633(2) 0.1895(7) 0.068(3) Uani 1 1 d DG .
C29 C 0.2375(2) 0.09301(16) 0.2082(6) 0.061(3) Uani 1 1 d G .
C30 C 0.1765(4) 0.0640(4) 0.1084(13) 0.084(4) Uani 1 1 d D .
C32 C 0.1925(5) 0.0753(4) -0.0136(11) 0.089(4) Uani 1 1 d . .
H32A H 0.2142 0.0983 -0.0098 0.134 Uiso 1 1 calc R .
H32B H 0.1980 0.0576 -0.0442 0.134 Uiso 1 1 calc R .
H32C H 0.1755 0.0769 -0.0638 0.134 Uiso 1 1 calc R .
C31 C 0.1658(4) 0.0897(5) 0.1531(15) 0.096(5) Uani 1 1 d D .
H31A H 0.1867 0.1133 0.1593 0.144 Uiso 1 1 calc R .
H31B H 0.1488 0.0906 0.1003 0.144 Uiso 1 1 calc R .
H31C H 0.1549 0.0820 0.2287 0.144 Uiso 1 1 calc R .
C33 C 0.1434(4) 0.0288(5) 0.101(2) 0.111(6) Uani 1 1 d . .
H33A H 0.1490 0.0111 0.0725 0.166 Uiso 1 1 calc R .
H33B H 0.1327 0.0218 0.1774 0.166 Uiso 1 1 calc R .
H33C H 0.1267 0.0304 0.0490 0.166 Uiso 1 1 calc R .
C34 C 0.2101(3) -0.00510(19) 0.3812(8) 0.085(4) Uani 1 1 d . .
C35 C 0.2333(2) -0.00610(19) 0.4606(9) 0.109(6) Uani 1 1 d G .
H35 H 0.2552 0.0146 0.4757 0.130 Uiso 1 1 calc R .
C36 C 0.2243(2) -0.0374(2) 0.5178(8) 0.093(5) Uani 1 1 d G U
H36 H 0.2401 -0.0380 0.5720 0.111 Uiso 1 1 calc R .
N4 N 0.1922(2) -0.06760(16) 0.4956(7) 0.068(3) Uani 1 1 d G U
C37 C 0.1690(2) -0.06659(19) 0.4163(8) 0.097(5) Uani 1 1 d G U
H37 H 0.1470 -0.0873 0.4011 0.116 Uiso 1 1 calc R .
C38 C 0.1780(2) -0.0353(2) 0.3590(8) 0.095(5) Uani 1 1 d G .
H38 H 0.1621 -0.0347 0.3048 0.114 Uiso 1 1 calc R .
C50 C 0.0682(5) -0.1138(4) 0.6845(11) 0.083(4) Uani 1 1 d D .
N5 N -0.06547(18) -0.2534(2) 0.2791(6) 0.081(3) Uani 1 1 d . .
C39 C -0.06465(18) -0.2321(3) 0.3688(7) 0.082(4) Uani 1 1 d G .
H39 H -0.0854 -0.2316 0.3891 0.099 Uiso 1 1 calc R .
C40 C -0.0334(2) -0.2116(3) 0.4287(7) 0.083(4) Uani 1 1 d G .
H40 H -0.0329 -0.1971 0.4900 0.100 Uiso 1 1 calc R .
C41 C -0.00306(17) -0.2124(3) 0.3989(7) 0.086(5) Uani 1 1 d G .
C42 C -0.00389(19) -0.2337(3) 0.3093(8) 0.094(5) Uani 1 1 d G .
H42 H 0.0169 -0.2342 0.2889 0.113 Uiso 1 1 calc R .
C43 C -0.0351(2) -0.2542(3) 0.2493(7) 0.081(4) Uani 1 1 d G .
H43 H -0.0357 -0.2688 0.1880 0.098 Uiso 1 1 calc R .
C51 C 0.0794(5) -0.1213(5) 0.8005(12) 0.101(5) Uani 1 1 d D .
H51A H 0.0617 -0.1448 0.8270 0.151 Uiso 1 1 calc R .
H51B H 0.1023 -0.1202 0.7924 0.151 Uiso 1 1 calc R .
H51C H 0.0816 -0.1036 0.8563 0.151 Uiso 1 1 calc R .
C44 C 0.03168(17) -0.1888(2) 0.4606(7) 0.073(4) Uani 1 1 d . .
C45 C 0.0617(2) -0.1909(2) 0.4359(7) 0.075(4) Uani 1 1 d G .
H45 H 0.0605 -0.2076 0.3813 0.090 Uiso 1 1 calc R .
C46 C 0.09334(18) -0.1687(3) 0.4911(7) 0.071(4) Uani 1 1 d G .
C47 C 0.09501(17) -0.1443(2) 0.5710(7) 0.073(4) Uani 1 1 d G .
C48 C 0.0650(2) -0.1422(2) 0.5957(7) 0.070(3) Uani 1 1 d DG .
C49 C 0.03335(18) -0.1645(2) 0.5405(7) 0.078(4) Uani 1 1 d G .
H49 H 0.0129 -0.1630 0.5573 0.093 Uiso 1 1 calc R .
C52 C 0.0954(5) -0.0780(4) 0.6463(16) 0.099(5) Uani 1 1 d . .
H52A H 0.0886 -0.0728 0.5721 0.149 Uiso 1 1 calc R .
H52B H 0.0975 -0.0604 0.7027 0.149 Uiso 1 1 calc R .
H52C H 0.1182 -0.0771 0.6388 0.149 Uiso 1 1 calc R .
C53 C 0.0314(5) -0.1153(6) 0.6999(16) 0.111(6) Uani 1 1 d . .
H53A H 0.0135 -0.1390 0.7251 0.167 Uiso 1 1 calc R .
H53B H 0.0338 -0.0979 0.7574 0.167 Uiso 1 1 calc R .
H53C H 0.0241 -0.1099 0.6268 0.167 Uiso 1 1 calc R .
C54 C 0.1224(5) -0.1713(5) 0.4495(11) 0.091(5) Uani 1 1 d . .
H54 H 0.1165 -0.1900 0.3969 0.109 Uiso 1 1 calc R .
C55 C 0.1825(3) -0.1564(3) 0.4190(8) 0.058(3) Uani 1 1 d D .
H55 H 0.1960 -0.1353 0.3687 0.069 Uiso 1 1 calc R .
C56 C 0.1727(4) -0.1883(4) 0.3461(10) 0.087(5) Uani 1 1 d D .
H56A H 0.1571 -0.1892 0.2833 0.105 Uiso 1 1 calc R .
H56B H 0.1592 -0.2099 0.3931 0.105 Uiso 1 1 calc R .
C57 C 0.2054(4) -0.1885(5) 0.2937(9) 0.095(5) Uani 1 1 d . .
H57A H 0.1976 -0.2113 0.2547 0.114 Uiso 1 1 calc R .
H57B H 0.2165 -0.1695 0.2357 0.114 Uiso 1 1 calc R .
C58 C 0.2314(4) -0.1832(4) 0.3809(11) 0.076(3) Uani 1 1 d . .
H58A H 0.2532 -0.1793 0.3420 0.091 Uiso 1 1 calc R .
H58B H 0.2222 -0.2052 0.4259 0.091 Uiso 1 1 calc R .
C59 C 0.2410(4) -0.1534(4) 0.4617(13) 0.083(4) Uani 1 1 d . .
H59A H 0.2555 -0.1308 0.4210 0.100 Uiso 1 1 calc R .
H59B H 0.2555 -0.1548 0.5246 0.100 Uiso 1 1 calc R .
C60 C 0.2080(3) -0.1542(3) 0.5125(9) 0.063(3) Uani 1 1 d . .
H60 H 0.1954 -0.1756 0.5622 0.075 Uiso 1 1 calc R .
C61 C 0.2313(3) -0.1235(4) 0.6920(10) 0.075(4) Uani 1 1 d . .
H61A H 0.2514 -0.1276 0.6807 0.090 Uiso 1 1 calc R .
H61B H 0.2128 -0.1441 0.7339 0.090 Uiso 1 1 calc R .
C62 C 0.2438(2) -0.09089(18) 0.7670(6) 0.064(3) Uani 1 1 d . .
C63 C 0.22232(16) -0.0766(2) 0.7907(6) 0.074(4) Uani 1 1 d G .
C64 C 0.2349(2) -0.0466(2) 0.8585(6) 0.063(3) Uani 1 1 d DG .
C65 C 0.2690(2) -0.03081(17) 0.9026(6) 0.061(3) Uani 1 1 d G .
H65 H 0.2776 -0.0103 0.9489 0.073 Uiso 1 1 calc R .
C66 C 0.29046(16) -0.0451(2) 0.8789(6) 0.064(3) Uani 1 1 d G .
C67 C 0.27785(19) -0.0751(2) 0.8111(6) 0.061(3) Uani 1 1 d G .
H67 H 0.2925 -0.0849 0.7949 0.074 Uiso 1 1 calc R .
C68 C 0.2113(3) -0.0309(3) 0.8909(12) 0.068(3) Uani 1 1 d D .
C23 C 0.2982(4) 0.1205(3) 0.3016(10) 0.073(4) Uani 1 1 d . .
H23 H 0.3143 0.1159 0.3418 0.088 Uiso 1 1 calc R .
C69 C 0.1796(4) -0.0574(4) 0.9495(15) 0.094(5) Uani 1 1 d . .
H69A H 0.1648 -0.0472 0.9697 0.142 Uiso 1 1 calc R .
H69B H 0.1664 -0.0777 0.8989 0.142 Uiso 1 1 calc R .
H69C H 0.1864 -0.0650 1.0192 0.142 Uiso 1 1 calc R .
C70 C 0.2000(5) -0.0191(5) 0.7801(14) 0.096(5) Uani 1 1 d . .
H70A H 0.2210 -0.0012 0.7399 0.145 Uiso 1 1 calc R .
H70B H 0.1867 -0.0396 0.7301 0.145 Uiso 1 1 calc R .
H70C H 0.1850 -0.0091 0.8009 0.145 Uiso 1 1 calc R .
C71 C 0.2311(5) 0.0033(5) 0.9650(16) 0.101(5) Uani 1 1 d D .
H71A H 0.2522 0.0208 0.9243 0.152 Uiso 1 1 calc R .
H71B H 0.2155 0.0130 0.9790 0.152 Uiso 1 1 calc R .
H71C H 0.2379 -0.0025 1.0382 0.152 Uiso 1 1 calc R .
C72 C 0.32894(18) -0.0267(2) 0.9179(7) 0.062(3) Uani 1 1 d . .
C73 C 0.3487(3) -0.0432(2) 0.9007(11) 0.111(6) Uani 1 1 d G .
H73 H 0.3382 -0.0658 0.8660 0.133 Uiso 1 1 calc R .
C74 C 0.3839(3) -0.0265(3) 0.9342(13) 0.134(9) Uani 1 1 d G .
H74 H 0.3975 -0.0377 0.9224 0.161 Uiso 1 1 calc R .
N8 N 0.39935(19) 0.0067(3) 0.9850(11) 0.122(6) Uani 1 1 d G .
C75 C 0.3796(2) 0.0232(2) 1.0022(10) 0.112(7) Uani 1 1 d G .
H75 H 0.3901 0.0459 1.0368 0.135 Uiso 1 1 calc R .
C76 C 0.3444(2) 0.0065(3) 0.9686(9) 0.084(4) Uani 1 1 d G .
H76 H 0.3308 0.0178 0.9804 0.101 Uiso 1 1 calc R .
N7 N 0.1548(3) -0.1527(3) 0.4714(8) 0.065(3) Uani 1 1 d . .
O11 O 0.2829(7) -0.2354(7) 0.264(2) 0.216 Uiso 1 1 d D .
C77 C 0.3108(10) -0.1967(9) 0.247(3) 0.210 Uiso 1 1 d D .
O12 O 0.5044(7) 0.2722(8) 0.565(3) 0.233 Uiso 1 1 d D .
C78 C 0.5181(14) 0.3107(11) 0.595(5) 0.264 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 81.9(4) . .
N3 Zn1 N5 115.2(4) . 2
O1 Zn1 N2 91.2(4) . .
O1 Zn1 N3 137.5(4) . .
O1 Zn1 O2 91.4(4) . .
O1 Zn1 N5 107.2(4) . 2
O2 Zn1 N2 167.3(4) . .
O2 Zn1 N3 87.8(4) . .
O2 Zn1 N5 96.1(4) . 2
N5 Zn1 N2 95.1(4) 2 .
O3 Zn2 N6 156.0(4) . .
O3 Zn2 N4 101.1(4) . .
O3 Zn2 N7 88.0(4) . .
O4 Zn2 N6 91.5(4) . .
O4 Zn2 O3 91.6(4) . .
O4 Zn2 N4 102.1(4) . .
O4 Zn2 N7 155.7(4) . .
N4 Zn2 N6 101.4(4) . .
N4 Zn2 N7 101.8(4) . .
N7 Zn2 N6 79.6(4) . .
C16 N2 Zn1 105.5(8) . .
C17 N2 Zn1 108.1(7) . .
C17 N2 C16 118.8(10) . .
C22 N3 Zn1 114.3(7) . .
C23 N3 Zn1 131.5(11) . .
C23 N3 C22 114.2(11) . .
C60 N6 Zn2 109.8(7) . .
C61 N6 Zn2 112.7(8) . .
C61 N6 C60 113.8(10) . .
C9 O1 Zn1 125.5(7) . .
C29 O2 Zn1 129.2(7) . .
C47 O3 Zn2 133.9(7) . .
C63 O4 Zn2 124.2(6) . .
C1 N1 C5 120.0 . .
N1 C1 H1 120.0 . .
N1 C1 C2 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 117.9(7) . .
C4 C3 C2 120.0 . .
C4 C3 C6 122.0(6) . .
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 112.4(12) . .
C13 C12 C14 111.2(17) . .
C13 C12 C15 107.7(14) . .
C14 C12 C10 107.9(11) . .
C15 C12 C10 111.0(11) . .
C15 C12 C14 106.5(13) . .
C7 C6 C3 119.2(6) . .
C7 C6 C11 120.0 . .
C11 C6 C3 120.8(6) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C16 118.4(8) . .
C9 C8 C7 120.0 . .
C9 C8 C16 121.6(8) . .
O1 C9 C8 118.2(7) . .
O1 C9 C10 121.8(7) . .
C8 C9 C10 120.0 . .
C9 C10 C12 121.1(6) . .
C9 C10 C11 120.0 . .
C11 C10 C12 118.7(7) . .
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 H16A 110.3 . .
N2 C16 H16B 110.3 . .
C8 C16 N2 107.2(10) . .
C8 C16 H16A 110.3 . .
C8 C16 H16B 110.3 . .
H16A C16 H16B 108.5 . .
N2 C17 H17 105.6 . .
N2 C17 C18 117.4(9) . .
N2 C17 C22 110.2(10) . .
C18 C17 H17 105.6 . .
C18 C17 C22 111.6(11) . .
C22 C17 H17 105.6 . .
C17 C18 H18A 109.6 . .
C17 C18 H18B 109.6 . .
C17 C18 C19 110.3(12) . .
H18A C18 H18B 108.1 . .
C19 C18 H18A 109.6 . .
C19 C18 H18B 109.6 . .
C18 C19 H19A 109.9 . .
C18 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C20 C19 C18 108.9(11) . .
C20 C19 H19A 109.9 . .
C20 C19 H19B 109.9 . .
C19 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
C21 C20 C19 111.7(14) . .
C21 C20 H20A 109.3 . .
C21 C20 H20B 109.3 . .
C20 C21 H21A 108.3 . .
C20 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C22 C21 C20 116.1(12) . .
C22 C21 H21A 108.3 . .
C22 C21 H21B 108.3 . .
N3 C22 C17 106.7(10) . .
N3 C22 H22 107.4 . .
C17 C22 H22 107.4 . .
C21 C22 N3 118.9(11) . .
C21 C22 C17 108.6(11) . .
C21 C22 H22 107.4 . .
C25 C24 C29 120.0 . .
C25 C24 C23 115.4(7) . .
C29 C24 C23 124.5(7) . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 C34 119.4(6) . .
C27 C26 C34 120.5(6) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 C30 117.9(7) . .
C29 C28 C30 122.1(7) . .
O2 C29 C24 122.8(7) . .
O2 C29 C28 117.2(7) . .
C28 C29 C24 120.0 . .
C32 C30 C28 109.1(11) . .
C31 C30 C28 110.2(12) . .
C31 C30 C32 109.8(13) . .
C33 C30 C28 112.3(12) . .
C33 C30 C32 108.9(15) . .
C33 C30 C31 106.4(14) . .
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 120.3(6) . .
C35 C34 C38 120.0 . .
C38 C34 C26 119.7(6) . .
C34 C35 H35 120.0 . .
C34 C35 C36 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.0 . .
N4 C36 C35 120.0 . .
N4 C36 H36 120.0 . .
C36 N4 Zn2 121.3(4) . .
C36 N4 C37 120.0 . .
C37 N4 Zn2 118.0(4) . .
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 108.9(11) . .
C51 C50 C53 108.6(14) . .
C48 C50 C53 110.9(11) . .
C52 C50 C51 108.4(14) . .
C52 C50 C48 110.0(13) . .
C52 C50 C53 109.9(14) . .
C39 N5 Zn1 122.0(4) . 3
C39 N5 C43 120.0 . .
C43 N5 Zn1 117.9(4) . 3
N5 C39 H39 120.0 . .
N5 C39 C40 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 120.4(5) . .
C42 C41 C40 120.0 . .
C42 C41 C44 119.5(5) . .
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 . .
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 120.7(5) . .
C45 C44 C49 120.0 . .
C49 C44 C41 119.2(5) . .
C44 C45 H45 120.0 . .
C44 C45 C46 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 C54 113.8(7) . .
C47 C46 C54 125.9(8) . .
O3 C47 C46 118.7(7) . .
O3 C47 C48 121.3(7) . .
C46 C47 C48 120.0 . .
C47 C48 C50 118.5(8) . .
C49 C48 C50 121.5(8) . .
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 . .
C46 C54 H54 114.9 . .
N7 C54 C46 130.1(12) . .
N7 C54 H54 114.9 . .
C56 C55 H55 106.7 . .
C56 C55 C60 109.0(10) . .
C60 C55 H55 106.7 . .
N7 C55 H55 106.7 . .
N7 C55 C56 118.7(10) . .
N7 C55 C60 108.5(8) . .
C55 C56 H56A 109.0 . .
C55 C56 H56B 109.0 . .
C55 C56 C57 112.9(12) . .
H56A C56 H56B 107.8 . .
C57 C56 H56A 109.0 . .
C57 C56 H56B 109.0 . .
C56 C57 H57A 109.3 . .
C56 C57 H57B 109.3 . .
H57A C57 H57B 107.9 . .
C58 C57 C56 111.7(9) . .
C58 C57 H57A 109.3 . .
C58 C57 H57B 109.3 . .
C57 C58 H58A 108.3 . .
C57 C58 H58B 108.3 . .
C57 C58 C59 116.1(12) . .
H58A C58 H58B 107.4 . .
C59 C58 H58A 108.3 . .
C59 C58 H58B 108.3 . .
C58 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
C58 C59 C60 111.9(12) . .
H59A C59 H59B 107.9 . .
C60 C59 H59A 109.2 . .
C60 C59 H59B 109.2 . .
N6 C60 C55 109.2(9) . .
N6 C60 C59 111.1(10) . .
N6 C60 H60 108.2 . .
C55 C60 C59 111.7(10) . .
C55 C60 H60 108.2 . .
C59 C60 H60 108.2 . .
N6 C61 H61A 108.3 . .
N6 C61 H61B 108.3 . .
N6 C61 C62 116.0(12) . .
H61A C61 H61B 107.4 . .
C62 C61 H61A 108.3 . .
C62 C61 H61B 108.3 . .
C63 C62 C61 122.0(7) . .
C63 C62 C67 120.0 . .
C67 C62 C61 118.0(7) . .
O4 C63 C62 121.0(6) . .
O4 C63 C64 119.0(6) . .
C62 C63 C64 120.0 . .
C63 C64 C68 121.4(7) . .
C65 C64 C63 120.0 . .
C65 C64 C68 118.5(7) . .
C64 C65 H65 120.0 . .
C66 C65 C64 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C67 120.0 . .
C65 C66 C72 121.1(6) . .
C67 C66 C72 118.7(6) . .
C62 C67 H67 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 H67 120.0 . .
C64 C68 C70 109.6(11) . .
C64 C68 C71 112.7(10) . .
C69 C68 C64 109.9(11) . .
C69 C68 C70 108.7(14) . .
C69 C68 C71 110.6(13) . .
C71 C68 C70 105.1(12) . .
N3 C23 C24 121.8(13) . .
N3 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
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 119.4(6) . .
C73 C72 C76 120.0 . .
C76 C72 C66 120.6(6) . .
C72 C73 H73 120.0 . .
C74 C73 C72 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 H74 120.0 . .
C73 C74 N8 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 . .
C54 N7 Zn2 122.1(10) . .
C54 N7 C55 125.6(11) . .
C55 N7 Zn2 112.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.155(10) .
Zn1 N3 2.019(11) .
Zn1 O1 1.954(9) .
Zn1 O2 1.973(10) .
Zn1 N5 2.113(5) 2
Zn2 N6 2.174(11) .
Zn2 O3 1.969(10) .
Zn2 O4 1.967(8) .
Zn2 N4 2.068(6) .
Zn2 N7 2.112(10) .
N2 C16 1.520(16) .
N2 C17 1.444(16) .
N3 C22 1.550(19) .
N3 C23 1.260(16) .
N6 C60 1.503(15) .
N6 C61 1.388(15) .
O1 C9 1.344(10) .
O2 C29 1.359(10) .
O3 C47 1.310(10) .
O4 C63 1.368(10) .
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 1.546(8) .
C4 H4 0.9500 .
C4 C5 1.3900 .
C5 H5 0.9500 .
C12 C10 1.583(14) .
C12 C13 1.54(2) .
C12 C14 1.546(18) .
C12 C15 1.536(17) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 H7 0.9500 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 C16 1.505(15) .
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 1.496(19) .
C17 C22 1.558(17) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.533(19) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.49(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.481(17) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.477(19) .
C22 H22 1.0000 .
C24 C25 1.3900 .
C24 C29 1.3900 .
C24 C23 1.488(15) .
C25 H25 0.9500 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C26 C34 1.555(7) .
C27 H27 0.9500 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 C30 1.565(16) .
C30 C32 1.56(2) .
C30 C31 1.512(18) .
C30 C33 1.50(2) .
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 1.533(17) .
C50 C48 1.573(12) .
C50 C52 1.48(2) .
C50 C53 1.59(2) .
N5 Zn1 2.112(5) 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 1.524(8) .
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 1.420(17) .
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 1.26(2) .
C55 H55 1.0000 .
C55 C56 1.503(15) .
C55 C60 1.528(16) .
C55 N7 1.437(16) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C57 1.56(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.456(19) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C59 1.49(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.546(19) .
C60 H60 1.0000 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 C62 1.523(14) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C64 C68 1.548(13) .
C65 H65 0.9500 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C66 C72 1.527(8) .
C67 H67 0.9500 .
C68 C69 1.46(2) .
C68 C70 1.56(2) .
C68 C71 1.560(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 .
O11 C77 1.53(2) .
O12 C78 1.52(3) .
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 72.1(12) .
Zn1 N2 C17 C18 173.0(8) .
Zn1 N2 C17 C22 43.9(10) .
Zn1 N3 C22 C17 25.9(10) .
Zn1 N3 C22 C21 149.0(10) .
Zn1 N3 C23 C24 -0.9(18) .
Zn1 O1 C9 C8 42.8(10) .
Zn1 O1 C9 C10 -137.6(6) .
Zn1 O2 C29 C24 -12.7(13) .
Zn1 O2 C29 C28 167.1(7) .
Zn1 N5 C39 C40 -176.7(7) 3
Zn1 N5 C43 C42 176.8(7) 3
Zn2 N6 C60 C55 32.8(10) .
Zn2 N6 C60 C59 156.5(8) .
Zn2 N6 C61 C62 -57.2(13) .
Zn2 O3 C47 C46 15.4(13) .
Zn2 O3 C47 C48 -166.2(7) .
Zn2 O4 C63 C62 -40.5(11) .
Zn2 O4 C63 C64 140.8(6) .
Zn2 N4 C37 C38 170.6(7) .
N2 C17 C18 C19 173.2(10) .
N2 C17 C22 N3 -45.9(11) .
N2 C17 C22 C21 -175.2(11) .
N6 C61 C62 C63 52.8(14) .
N6 C61 C62 C67 -126.4(10) .
O1 C9 C10 C12 5.8(10) .
O1 C9 C10 C11 -179.6(9) .
O3 C47 C48 C50 3.0(11) .
O3 C47 C48 C49 -178.4(10) .
O4 C63 C64 C65 178.7(8) .
O4 C63 C64 C68 1.3(10) .
N1 C1 C2 C3 0.0 .
C1 N1 C5 C4 0.0 .
C1 C2 C3 C4 0.0 .
C1 C2 C3 C6 176.4(10) .
C2 C3 C4 C5 0.0 .
C2 C3 C6 C7 -158.4(7) .
C2 C3 C6 C11 18.9(10) .
C3 C4 C5 N1 0.0 .
C3 C6 C7 C8 177.3(9) .
C3 C6 C11 C10 -177.3(9) .
C4 C3 C6 C7 17.9(11) .
C4 C3 C6 C11 -164.9(7) .
C5 N1 C1 C2 0.0 .
C12 C10 C11 C6 174.7(9) .
C6 C3 C4 C5 -176.2(10) .
C6 C7 C8 C9 0.0 .
C6 C7 C8 C16 178.8(10) .
C7 C6 C11 C10 0.0 .
C7 C8 C9 O1 179.7(8) .
C7 C8 C9 C10 0.0 .
C7 C8 C16 N2 116.8(10) .
C8 C9 C10 C12 -174.5(9) .
C8 C9 C10 C11 0.0 .
C9 C8 C16 N2 -64.4(14) .
C9 C10 C11 C6 0.0 .
C11 C6 C7 C8 0.0 .
C13 C12 C10 C9 57.5(17) .
C13 C12 C10 C11 -117.1(15) .
C14 C12 C10 C9 -65.5(12) .
C14 C12 C10 C11 120.0(10) .
C15 C12 C10 C9 178.2(10) .
C15 C12 C10 C11 3.6(14) .
C16 N2 C17 C18 52.9(15) .
C16 N2 C17 C22 -76.3(15) .
C16 C8 C9 O1 0.9(11) .
C16 C8 C9 C10 -178.7(10) .
C17 N2 C16 C8 -166.4(10) .
C17 C18 C19 C20 59.4(17) .
C18 C17 C22 N3 -178.1(8) .
C18 C17 C22 C21 52.5(13) .
C18 C19 C20 C21 -56.0(18) .
C19 C20 C21 C22 54.9(18) .
C20 C21 C22 N3 -173.1(12) .
C20 C21 C22 C17 -50.9(17) .
C22 N3 C23 C24 179.6(9) .
C22 C17 C18 C19 -58.3(13) .
C24 C25 C26 C27 0.0 .
C24 C25 C26 C34 -177.7(9) .
C25 C24 C29 O2 179.8(9) .
C25 C24 C29 C28 0.0 .
C25 C24 C23 N3 -172.8(10) .
C25 C26 C27 C28 0.0 .
C25 C26 C34 C35 2.7(11) .
C25 C26 C34 C38 -177.1(6) .
C26 C27 C28 C29 0.0 .
C26 C27 C28 C30 -179.9(9) .
C26 C34 C35 C36 -179.8(10) .
C26 C34 C38 C37 179.8(10) .
C27 C26 C34 C35 -175.1(6) .
C27 C26 C34 C38 5.2(11) .
C27 C28 C29 O2 -179.9(9) .
C27 C28 C29 C24 0.0 .
C27 C28 C30 C32 -121.4(10) .
C27 C28 C30 C31 117.9(11) .
C27 C28 C30 C33 -0.5(16) .
C29 C24 C25 C26 0.0 .
C29 C24 C23 N3 11.1(16) .
C29 C28 C30 C32 58.7(13) .
C29 C28 C30 C31 -62.0(14) .
C29 C28 C30 C33 179.5(12) .
C30 C28 C29 O2 0.1(11) .
C30 C28 C29 C24 179.9(9) .
C34 C26 C27 C28 177.7(9) .
C34 C35 C36 N4 0.0 .
C35 C34 C38 C37 0.0 .
C35 C36 N4 Zn2 -170.2(7) .
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 178.6(10) .
N5 C39 C40 C41 0.0 .
C39 N5 C43 C42 0.0 .
C39 C40 C41 C42 0.0 .
C39 C40 C41 C44 177.3(9) .
C40 C41 C42 C43 0.0 .
C40 C41 C44 C45 176.2(6) .
C40 C41 C44 C49 -5.1(10) .
C41 C42 C43 N5 0.0 .
C41 C44 C45 C46 178.6(9) .
C41 C44 C49 C48 -178.6(9) .
C42 C41 C44 C45 -6.5(10) .
C42 C41 C44 C49 172.2(6) .
C43 N5 C39 C40 0.0 .
C51 C50 C48 C47 -61.2(15) .
C51 C50 C48 C49 120.2(12) .
C44 C41 C42 C43 -177.3(9) .
C44 C45 C46 C47 0.0 .
C44 C45 C46 C54 -174.1(11) .
C45 C44 C49 C48 0.0 .
C45 C46 C47 O3 178.4(9) .
C45 C46 C47 C48 0.0 .
C45 C46 C54 N7 171.6(14) .
C46 C47 C48 C50 -178.6(9) .
C46 C47 C48 C49 0.0 .
C46 C54 N7 Zn2 5(2) .
C46 C54 N7 C55 -176.1(12) .
C47 C46 C54 N7 -2(2) .
C47 C48 C49 C44 0.0 .
C49 C44 C45 C46 0.0 .
C52 C50 C48 C47 57.6(13) .
C52 C50 C48 C49 -121.1(12) .
C53 C50 C48 C47 179.4(11) .
C53 C50 C48 C49 0.8(16) .
C54 C46 C47 O3 -8.3(13) .
C54 C46 C47 C48 173.3(12) .
C55 C56 C57 C58 52.1(18) .
C56 C55 C60 N6 179.6(10) .
C56 C55 C60 C59 56.3(13) .
C56 C55 N7 Zn2 168.1(9) .
C56 C55 N7 C54 -10.7(18) .
C56 C57 C58 C59 -48.2(19) .
C57 C58 C59 C60 49.2(17) .
C58 C59 C60 N6 -174.7(10) .
C58 C59 C60 C55 -52.5(14) .
C60 N6 C61 C62 177.0(10) .
C60 C55 C56 C57 -56.0(14) .
C60 C55 N7 Zn2 43.1(9) .
C60 C55 N7 C54 -135.7(13) .
C61 N6 C60 C55 160.1(11) .
C61 N6 C60 C59 -76.3(13) .
C61 C62 C63 O4 2.1(10) .
C61 C62 C63 C64 -179.2(9) .
C61 C62 C67 C66 179.2(9) .
C62 C63 C64 C65 0.0 .
C62 C63 C64 C68 -177.4(9) .
C63 C62 C67 C66 0.0 .
C63 C64 C65 C66 0.0 .
C63 C64 C68 C69 57.4(13) .
C63 C64 C68 C70 -62.0(13) .
C63 C64 C68 C71 -178.7(10) .
C64 C65 C66 C67 0.0 .
C64 C65 C66 C72 175.0(8) .
C65 C64 C68 C69 -120.1(11) .
C65 C64 C68 C70 120.5(11) .
C65 C64 C68 C71 3.9(14) .
C65 C66 C67 C62 0.0 .
C65 C66 C72 C73 174.8(7) .
C65 C66 C72 C76 -6.1(10) .
C66 C72 C73 C74 179.0(8) .
C66 C72 C76 C75 -179.0(8) .
C67 C62 C63 O4 -178.7(8) .
C67 C62 C63 C64 0.0 .
C67 C66 C72 C73 -10.1(9) .
C67 C66 C72 C76 168.9(6) .
C68 C64 C65 C66 177.5(9) .
C23 N3 C22 C17 -154.5(10) .
C23 N3 C22 C21 -31.3(16) .
C23 C24 C25 C26 -176.4(8) .
C23 C24 C29 O2 -4.1(11) .
C23 C24 C29 C28 176.0(9) .
C72 C66 C67 C62 -175.1(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 .
N7 C55 C56 C57 179.2(10) .
N7 C55 C60 N6 -49.9(11) .
N7 C55 C60 C59 -173.2(10) .
