#------------------------------------------------------------------------------
#$Date: 2021-02-22 10:54:28 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560523.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_1560523
loop_
_publ_author_name
'Wang, Jun'
'Bai, Chao'
'Hu, Huai-Ming'
'Yuan, Fei'
'Xue, Gang-Lin'
_publ_section_title
;
 A family of entangled coordination polymers constructed from a flexible
 V-shaped long bicarboxylic acid and auxiliary N-donor ligands:
 Luminescent sensing
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              87
_journal_page_last               97
_journal_paper_doi               10.1016/j.jssc.2017.02.015
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'C114 H92 N4 O24 Zn4'
_chemical_formula_weight         2163.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.029(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.618(5)
_cell_length_b                   30.821(11)
_cell_length_c                   21.761(7)
_cell_measurement_temperature    296(2)
_cell_volume                     9777(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1868
_diffrn_reflns_av_unetI/netI     0.2333
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            93800
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_min         1.321
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         17061
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.2457
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0620P)²+0.0860P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6149
_reflns_number_total             17061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc14.cif
_cod_data_source_block           nw1653work
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560523
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.88494(6) 1.01065(3) 0.70854(5) 0.0343(3) Uani 1 1 d . . . . .
Zn2 Zn 0.60832(6) 0.70840(3) 0.29456(6) 0.0389(3) Uani 1 1 d . . . . .
Zn3 Zn 0.37136(6) 0.75950(3) 0.20143(5) 0.0319(3) Uani 1 1 d . . . . .
Zn4 Zn 0.87816(6) 0.46069(3) 0.69914(6) 0.0399(3) Uani 1 1 d . . . . .
N1 N 0.5499(5) 0.6470(3) 0.2668(4) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.5641(5) 0.3182(2) 0.2755(4) 0.0395(19) Uani 1 1 d . . . . .
N3 N 0.9446(5) 1.0705(2) 0.7272(4) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.9409(5) 1.3991(2) 0.7322(4) 0.034(2) Uani 1 1 d . . . . .
O1 O 0.9269(4) 0.9842(2) 0.6410(3) 0.057(2) Uani 1 1 d . . . . .
O2 O 1.0661(4) 0.9903(2) 0.7158(3) 0.0457(18) Uani 1 1 d . . . . .
O3 O 1.1402(4) 0.8782(2) 0.4975(4) 0.055(2) Uani 1 1 d . . . . .
O4 O 1.1589(3) 0.7341(2) 0.4659(3) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.7235(4) 0.7556(3) 0.3318(4) 0.083(3) Uani 1 1 d . . . . .
O6 O 0.7384(4) 0.6859(3) 0.3295(4) 0.078(3) Uani 1 1 d . . . . .
O7 O 0.3984(4) 0.7364(2) 0.2897(3) 0.0503(19) Uani 1 1 d . . . . .
O8 O 0.5469(4) 0.7239(2) 0.3544(3) 0.0500(19) Uani 1 1 d . . . . .
O9 O 0.3475(4) 0.6282(2) 0.5201(4) 0.050(2) Uani 1 1 d . . . . .
O10 O 0.3273(4) 0.4852(2) 0.5325(4) 0.049(2) Uani 1 1 d . . . . .
O11 O 0.7495(4) 0.4391(2) 0.6651(4) 0.071(3) Uani 1 1 d . . . . .
O12 O 0.7605(4) 0.5091(3) 0.6592(5) 0.075(3) Uani 1 1 d . . . . .
O13 O 0.7534(4) 0.9520(3) 0.6753(4) 0.074(3) Uani 1 1 d . . . . .
O14 O 0.7544(4) 1.0231(3) 0.6680(4) 0.056(2) Uani 1 1 d . . . . .
O15 O 0.3273(4) 0.9849(2) 0.5291(4) 0.057(2) Uani 1 1 d . . . . .
O16 O 0.3679(4) 1.1293(2) 0.5083(4) 0.069(3) Uani 1 1 d . . . . .
O17 O 0.5906(4) 1.2333(2) 0.3681(4) 0.059(2) Uani 1 1 d . . . . .
O18 O 0.4565(4) 1.2358(2) 0.2898(3) 0.053(2) Uani 1 1 d . . . . .
O19 O 0.2398(4) 0.7024(2) 0.1658(4) 0.070(3) Uani 1 1 d . . . . .
O20 O 0.2406(4) 0.7733(2) 0.1626(4) 0.051(2) Uani 1 1 d . . . . .
O21 O -0.1876(4) 0.7376(2) 0.0257(4) 0.056(2) Uani 1 1 d . . . . .
O22 O -0.1459(4) 0.8803(2) 0.0250(4) 0.051(2) Uani 1 1 d . . . . .
O23 O 0.0638(4) 0.9738(2) -0.1361(3) 0.056(2) Uani 1 1 d . . . . .
O24 O -0.0817(4) 0.9880(2) -0.2018(4) 0.0489(19) Uani 1 1 d . . . . .
C1 C 1.0117(6) 0.9768(3) 0.6617(5) 0.036(2) Uani 1 1 d . . . . .
C2 C 1.0459(5) 0.9524(3) 0.6177(4) 0.030(2) Uani 1 1 d . . . . .
C3 C 1.1373(6) 0.9350(3) 0.6432(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 1.1744 0.9395 0.6870 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9940(7) 0.9421(4) 0.5555(6) 0.079(4) Uani 1 1 d . . . . .
H4 H 0.9339 0.9521 0.5383 0.095 Uiso 1 1 calc R U . . .
C5 C 1.1685(6) 0.9121(3) 0.6031(5) 0.043(3) Uani 1 1 d . . . . .
H5 H 1.2287 0.9022 0.6195 0.051 Uiso 1 1 calc R U . . .
C6 C 1.0255(6) 0.9184(4) 0.5182(6) 0.073(4) Uani 1 1 d . . . . .
H6 H 0.9856 0.9118 0.4759 0.087 Uiso 1 1 calc R U . . .
C7 C 1.1144(6) 0.9024(3) 0.5376(6) 0.051(3) Uani 1 1 d . . . . .
C8 C 1.2355(6) 0.8684(3) 0.5165(7) 0.071(4) Uani 1 1 d . . . . .
H8A H 1.2553 0.8495 0.5548 0.085 Uiso 1 1 calc R U . . .
H8B H 1.2719 0.8947 0.5269 0.085 Uiso 1 1 calc R U . . .
C9 C 1.2451(6) 0.8455(4) 0.4566(5) 0.045(3) Uani 1 1 d . . . . .
C10 C 1.2699(8) 0.8699(4) 0.4123(6) 0.057(3) Uani 1 1 d . . . . .
H10 H 1.2858 0.8990 0.4206 0.068 Uiso 1 1 calc R U . . .
C11 C 1.2704(7) 0.8520(5) 0.3611(7) 0.071(4) Uani 1 1 d . . . . .
H11 H 1.2866 0.8690 0.3317 0.085 Uiso 1 1 calc R U . . .
C12 C 1.2483(8) 0.8074(5) 0.3436(6) 0.074(4) Uani 1 1 d . . . . .
H12 H 1.2494 0.7954 0.3046 0.089 Uiso 1 1 calc R U . . .
C13 C 1.2260(7) 0.7844(4) 0.3884(6) 0.056(3) Uani 1 1 d . . . . .
H13 H 1.2115 0.7552 0.3803 0.067 Uiso 1 1 calc R U . . .
C14 C 1.2240(5) 0.8020(3) 0.4437(5) 0.033(2) Uani 1 1 d . . . . .
C15 C 1.2037(6) 0.7743(3) 0.4944(5) 0.047(3) Uani 1 1 d . . . . .
H15A H 1.2605 0.7678 0.5303 0.056 Uiso 1 1 calc R U . . .
H15B H 1.1645 0.7903 0.5122 0.056 Uiso 1 1 calc R U . . .
C16 C 1.0637(6) 0.7348(3) 0.4383(5) 0.045(3) Uani 1 1 d . . . . .
C17 C 1.0097(6) 0.7711(3) 0.4291(5) 0.038(3) Uani 1 1 d . . . . .
H17 H 1.0360 0.7981 0.4437 0.046 Uiso 1 1 calc R U . . .
C18 C 1.0262(6) 0.6944(3) 0.4186(5) 0.042(3) Uani 1 1 d . . . . .
H18 H 1.0635 0.6701 0.4235 0.050 Uiso 1 1 calc R U . . .
C19 C 0.9148(6) 0.7673(3) 0.3977(5) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.8774 0.7917 0.3900 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9310(6) 0.6909(3) 0.3911(5) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.9038 0.6636 0.3813 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8775(6) 0.7272(3) 0.3784(5) 0.045(3) Uani 1 1 d . . . . .
C22 C 0.7734(7) 0.7226(5) 0.3455(6) 0.066(4) Uani 1 1 d . . . . .
C23 C 0.4587(6) 0.7209(3) 0.3424(5) 0.038(2) Uani 1 1 d . . . . .
C24 C 0.4292(5) 0.6986(3) 0.3909(4) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.4890(6) 0.6864(4) 0.4499(5) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.5502 0.6945 0.4625 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3375(6) 0.6892(3) 0.3746(6) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.2954 0.6991 0.3349 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4617(6) 0.6630(4) 0.4903(6) 0.066(4) Uani 1 1 d . . . . .
H27 H 0.5049 0.6536 0.5299 0.079 Uiso 1 1 calc R U . . .
C28 C 0.3083(6) 0.6659(3) 0.4151(5) 0.046(3) Uani 1 1 d . . . . .
H28 H 0.2463 0.6591 0.4027 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3689(6) 0.6519(3) 0.4748(5) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.2508(6) 0.6219(3) 0.5062(6) 0.062(4) Uani 1 1 d . . . . .
H30A H 0.2215 0.6077 0.4641 0.075 Uiso 1 1 calc R U . . .
H30B H 0.2203 0.6494 0.5060 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2487(5) 0.5936(3) 0.5616(5) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.2289(7) 0.6158(4) 0.6091(6) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.2127 0.6449 0.6041 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2339(7) 0.5926(6) 0.6658(7) 0.084(4) Uani 1 1 d . . . . .
H33 H 0.2225 0.6070 0.6996 0.101 Uiso 1 1 calc R U . . .
C34 C 0.2551(8) 0.5499(5) 0.6726(5) 0.065(3) Uani 1 1 d . U . . .
H34 H 0.2592 0.5350 0.7107 0.077 Uiso 1 1 calc R U . . .
C35 C 0.2707(6) 0.5287(3) 0.6205(6) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.2836 0.4992 0.6236 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2671(6) 0.5504(3) 0.5670(5) 0.034(2) Uani 1 1 d . . . . .
C37 C 0.2795(6) 0.5251(3) 0.5119(6) 0.056(3) Uani 1 1 d . . . . .
H37A H 0.2196 0.5190 0.4791 0.067 Uiso 1 1 calc R U . . .
H37B H 0.3128 0.5428 0.4912 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4213(6) 0.4858(3) 0.5601(5) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.4738(5) 0.5229(3) 0.5683(5) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.4460 0.5497 0.5552 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4623(6) 0.4466(3) 0.5771(6) 0.050(3) Uani 1 1 d . . . . .
H40 H 0.4263 0.4218 0.5699 0.060 Uiso 1 1 calc R U . . .
C41 C 0.5694(6) 0.5196(3) 0.5966(5) 0.038(3) Uani 1 1 d . . . . .
H41 H 0.6057 0.5443 0.6029 0.046 Uiso 1 1 calc R U . . .
C42 C 0.5546(6) 0.4428(3) 0.6041(5) 0.039(3) Uani 1 1 d . . . . .
H42 H 0.5819 0.4157 0.6154 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6084(6) 0.4805(3) 0.6146(5) 0.042(3) Uani 1 1 d . . . . .
C44 C 0.7127(6) 0.4760(4) 0.6479(6) 0.059(4) Uani 1 1 d . . . . .
C45 C 0.7132(6) 0.9863(4) 0.6570(5) 0.052(3) Uani 1 1 d . . . . .
C46 C 0.6096(6) 0.9879(3) 0.6223(5) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.5643(6) 1.0261(4) 0.6019(5) 0.046(3) Uani 1 1 d . . . . .
H47 H 0.5971 1.0520 0.6091 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5598(6) 0.9494(3) 0.6087(5) 0.042(3) Uani 1 1 d . . . . .
H48 H 0.5907 0.9233 0.6215 0.051 Uiso 1 1 calc R U . . .
C49 C 0.4683(6) 1.0267(3) 0.5700(5) 0.042(3) Uani 1 1 d . . . . .
H49 H 0.4375 1.0527 0.5559 0.050 Uiso 1 1 calc R U . . .
C50 C 0.4669(6) 0.9490(3) 0.5773(5) 0.050(3) Uani 1 1 d . . . . .
H50 H 0.4352 0.9229 0.5677 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4204(6) 0.9879(3) 0.5600(5) 0.043(3) Uani 1 1 d . . . . .
C52 C 0.2751(6) 1.0236(3) 0.4939(6) 0.054(3) Uani 1 1 d . . . . .
H52A H 0.2197 1.0145 0.4585 0.065 Uiso 1 1 calc R U . . .
H52B H 0.3122 1.0405 0.4753 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2506(5) 1.0507(3) 0.5442(5) 0.038(2) Uani 1 1 d . . . . .
C54 C 0.2220(6) 1.0319(4) 0.5883(5) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.2201 1.0018 0.5899 0.057 Uiso 1 1 calc R U . . .
C55 C 0.1950(7) 1.0556(4) 0.6320(6) 0.059(3) Uani 1 1 d . . . . .
H55 H 0.1755 1.0424 0.6631 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1985(7) 1.1005(5) 0.6267(7) 0.071(4) Uani 1 1 d . . . . .
H56 H 0.1794 1.1173 0.6549 0.085 Uiso 1 1 calc R U . . .
C57 C 0.2271(7) 1.1208(4) 0.5843(7) 0.061(4) Uani 1 1 d . . . . .
H57 H 0.2329 1.1509 0.5850 0.074 Uiso 1 1 calc R U . . .
C58 C 0.2483(5) 1.0958(4) 0.5387(5) 0.044(3) Uani 1 1 d . . . . .
C59 C 0.2693(6) 1.1189(4) 0.4830(6) 0.069(4) Uani 1 1 d . U . . .
H59A H 0.2544 1.1001 0.4448 0.082 Uiso 1 1 calc R U . . .
H59B H 0.2332 1.1452 0.4703 0.082 Uiso 1 1 calc R U . . .
C60 C 0.3973(5) 1.1520(3) 0.4671(5) 0.043(3) Uani 1 1 d . . . . .
C61 C 0.4854(7) 1.1699(4) 0.4931(7) 0.084(5) Uani 1 1 d . . . . .
H61 H 0.5211 1.1658 0.5372 0.100 Uiso 1 1 calc R U . . .
C62 C 0.3455(6) 1.1597(3) 0.4016(5) 0.048(3) Uani 1 1 d . . . . .
H62 H 0.2857 1.1494 0.3831 0.057 Uiso 1 1 calc R U . . .
C63 C 0.5175(7) 1.1925(4) 0.4552(6) 0.073(4) Uani 1 1 d . . . . .
H63 H 0.5764 1.2039 0.4739 0.088 Uiso 1 1 calc R U . . .
C64 C 0.3832(6) 1.1822(3) 0.3656(5) 0.044(3) Uani 1 1 d . . . . .
H64 H 0.3489 1.1860 0.3211 0.052 Uiso 1 1 calc R U . . .
C65 C 0.4703(5) 1.2005(3) 0.3898(4) 0.032(2) Uani 1 1 d . . . . .
C66 C 0.5060(6) 1.2236(3) 0.3468(6) 0.045(3) Uani 1 1 d . . . . .
C67 C 0.1992(6) 0.7370(4) 0.1495(5) 0.046(3) Uani 1 1 d . . . . .
C68 C 0.0956(5) 0.7384(3) 0.1151(4) 0.035(2) Uani 1 1 d . . . . .
C69 C 0.0504(6) 0.7771(3) 0.0981(5) 0.044(3) Uani 1 1 d . . . . .
H69 H 0.0832 0.8030 0.1064 0.053 Uiso 1 1 calc R U . . .
C70 C 0.0443(6) 0.7003(3) 0.1014(5) 0.044(3) Uani 1 1 d . . . . .
H70 H 0.0742 0.6738 0.1131 0.052 Uiso 1 1 calc R U . . .
C71 C -0.0444(6) 0.7776(3) 0.0686(5) 0.039(2) Uani 1 1 d . . . . .
H71 H -0.0752 0.8040 0.0580 0.046 Uiso 1 1 calc R U . . .
C72 C -0.0474(7) 0.7009(3) 0.0719(5) 0.045(3) Uani 1 1 d . . . . .
H72 H -0.0802 0.6750 0.0629 0.054 Uiso 1 1 calc R U . . .
C73 C -0.0928(6) 0.7400(4) 0.0550(5) 0.045(3) Uani 1 1 d . . . . .
C74 C -0.2389(6) 0.7763(4) -0.0012(6) 0.060(3) Uani 1 1 d . . . . .
H74A H -0.2958 0.7687 -0.0363 0.072 Uiso 1 1 calc R U . . .
H74B H -0.2037 0.7949 -0.0194 0.072 Uiso 1 1 calc R U . . .
C75 C -0.2599(5) 0.8008(3) 0.0542(5) 0.037(2) Uani 1 1 d . . . . .
C76 C -0.2846(6) 0.7779(3) 0.0971(5) 0.051(3) Uani 1 1 d . . . . .
H76 H -0.2845 0.7477 0.0953 0.062 Uiso 1 1 calc R U . . .
C77 C -0.3104(7) 0.7984(4) 0.1443(6) 0.063(3) Uani 1 1 d . U . . .
H77 H -0.3307 0.7820 0.1723 0.075 Uiso 1 1 calc R U . . .
C78 C -0.3064(7) 0.8421(5) 0.1500(8) 0.086(5) Uani 1 1 d . U . . .
H78 H -0.3213 0.8556 0.1831 0.104 Uiso 1 1 calc R U . . .
C79 C -0.2803(6) 0.8665(4) 0.1069(5) 0.052(3) Uani 1 1 d . U . . .
H79 H -0.2759 0.8966 0.1112 0.062 Uiso 1 1 calc R U . . .
C80 C -0.2605(5) 0.8458(4) 0.0565(6) 0.050(3) Uani 1 1 d . . . . .
C81 C -0.2424(6) 0.8743(3) 0.0087(6) 0.057(3) Uani 1 1 d . U . . .
H81A H -0.2688 0.8618 -0.0350 0.068 Uiso 1 1 calc R U . . .
H81B H -0.2714 0.9023 0.0081 0.068 Uiso 1 1 calc R U . . .
C82 C -0.1198(6) 0.9033(3) -0.0204(5) 0.044(3) Uani 1 1 d . . . . .
C83 C -0.0287(6) 0.9154(4) -0.0007(7) 0.068(4) Uani 1 1 d . . . . .
H83 H 0.0119 0.9074 0.0408 0.082 Uiso 1 1 calc R U . . .
C84 C -0.1782(6) 0.9158(3) -0.0813(5) 0.052(3) Uani 1 1 d . . . . .
H84 H -0.2400 0.9085 -0.0951 0.062 Uiso 1 1 calc R U . . .
C85 C 0.0010(6) 0.9383(4) -0.0408(5) 0.052(3) Uani 1 1 d . . . . .
H85 H 0.0622 0.9466 -0.0266 0.062 Uiso 1 1 calc R U . . .
C86 C -0.1461(6) 0.9387(3) -0.1216(6) 0.053(3) Uani 1 1 d . . . . .
H86 H -0.1863 0.9470 -0.1630 0.064 Uiso 1 1 calc R U . . .
C87 C -0.0562(6) 0.9497(3) -0.1025(5) 0.035(2) Uani 1 1 d . . . . .
C88 C -0.0234(7) 0.9726(3) -0.1488(6) 0.054(3) Uani 1 1 d . . . . .
C89 C 0.5989(7) 0.6118(4) 0.2727(5) 0.052(3) Uani 1 1 d . . . . .
H89 H 0.6621 0.6154 0.2869 0.062 Uiso 1 1 calc R U . . .
C90 C 0.4589(6) 0.6408(3) 0.2491(5) 0.042(3) Uani 1 1 d . . . . .
H90 H 0.4215 0.6650 0.2438 0.051 Uiso 1 1 calc R U . . .
C91 C 0.5657(6) 0.5689(3) 0.2598(4) 0.039(2) Uani 1 1 d . . . . .
H91 H 0.6047 0.5457 0.2622 0.047 Uiso 1 1 calc R U . . .
C92 C 0.4177(6) 0.6004(3) 0.2382(5) 0.043(3) Uani 1 1 d . . . . .
H92 H 0.3547 0.5981 0.2276 0.052 Uiso 1 1 calc R U . . .
C93 C 0.4702(6) 0.5629(3) 0.2429(4) 0.040(3) Uani 1 1 d . . . . .
C94 C 0.4240(6) 0.5198(3) 0.2274(5) 0.047(3) Uani 1 1 d . . . . .
H94A H 0.3923 0.5182 0.1801 0.057 Uiso 1 1 calc R U . . .
H94B H 0.3777 0.5187 0.2474 0.057 Uiso 1 1 calc R U . . .
C95 C 0.4826(6) 0.4797(3) 0.2485(4) 0.046(3) Uani 1 1 d . . . . .
H95A H 0.5167 0.4809 0.2955 0.055 Uiso 1 1 calc R U . . .
H95B H 0.5264 0.4788 0.2262 0.055 Uiso 1 1 calc R U . . .
C96 C 0.4233(6) 0.4386(3) 0.2321(5) 0.053(3) Uani 1 1 d . . . . .
H96A H 0.3822 0.4393 0.2565 0.064 Uiso 1 1 calc R U . . .
H96B H 0.3859 0.4391 0.1856 0.064 Uiso 1 1 calc R U . . .
C97 C 0.4749(6) 0.3980(3) 0.2468(5) 0.043(3) Uani 1 1 d . . . . .
C98 C 0.4861(8) 0.3720(3) 0.2002(6) 0.058(3) Uani 1 1 d . . . . .
H98 H 0.4607 0.3804 0.1562 0.069 Uiso 1 1 calc R U . . .
C99 C 0.5131(7) 0.3822(4) 0.3090(6) 0.057(3) Uani 1 1 d . . . . .
H99 H 0.5084 0.3984 0.3437 0.069 Uiso 1 1 calc R U . . .
C100 C 0.5334(8) 0.3340(3) 0.2158(6) 0.066(3) Uani 1 1 d . . . . .
H100 H 0.5444 0.3186 0.1826 0.079 Uiso 1 1 calc R U . . .
C101 C 0.5575(6) 0.3439(3) 0.3224(5) 0.049(3) Uani 1 1 d . . . . .
H101 H 0.5845 0.3352 0.3661 0.059 Uiso 1 1 calc R U . . .
C102 C 0.9800(8) 1.0867(3) 0.7867(6) 0.063(3) Uani 1 1 d . . . . .
H102 H 0.9753 1.0701 0.8211 0.076 Uiso 1 1 calc R U . . .
C103 C 0.9470(6) 1.0958(3) 0.6780(5) 0.054(3) Uani 1 1 d . . . . .
H103 H 0.9206 1.0863 0.6347 0.064 Uiso 1 1 calc R U . . .
C104 C 1.0236(7) 1.1264(3) 0.8026(6) 0.054(3) Uani 1 1 d . . . . .
H104 H 1.0490 1.1356 0.8461 0.065 Uiso 1 1 calc R U . . .
C105 C 0.9878(7) 1.1352(3) 0.6909(6) 0.055(3) Uani 1 1 d . . . . .
H105 H 0.9880 1.1521 0.6556 0.066 Uiso 1 1 calc R U . . .
C106 C 1.0280(7) 1.1514(3) 0.7522(5) 0.041(3) Uani 1 1 d . . . . .
C107 C 1.0772(6) 1.1944(3) 0.7657(5) 0.048(3) Uani 1 1 d . . . . .
H10A H 1.1159 1.1965 0.7395 0.058 Uiso 1 1 calc R U . . .
H10B H 1.1167 1.1955 0.8118 0.058 Uiso 1 1 calc R U . . .
C108 C 1.0112(6) 1.2338(3) 0.7501(4) 0.038(3) Uani 1 1 d . . . . .
H10C H 0.9758 1.2353 0.7033 0.046 Uiso 1 1 calc R U . . .
H10D H 0.9692 1.2315 0.7738 0.046 Uiso 1 1 calc R U . . .
C109 C 1.0724(7) 1.2739(3) 0.7726(6) 0.057(3) Uani 1 1 d . . . . .
H10E H 1.1179 1.2733 0.7518 0.069 Uiso 1 1 calc R U . . .
H10F H 1.1049 1.2718 0.8198 0.069 Uiso 1 1 calc R U . . .
C110 C 1.0234(7) 1.3180(3) 0.7579(4) 0.044(3) Uani 1 1 d . . . . .
C111 C 1.0723(7) 1.3546(3) 0.7635(5) 0.056(4) Uani 1 1 d . . . . .
H111 H 1.1357 1.3526 0.7761 0.068 Uiso 1 1 calc R U . . .
C112 C 0.9290(6) 1.3223(3) 0.7401(5) 0.041(3) Uani 1 1 d . . . . .
H112 H 0.8914 1.2983 0.7365 0.049 Uiso 1 1 calc R U . . .
C113 C 1.0327(7) 1.3943(3) 0.7513(5) 0.050(3) Uani 1 1 d . . . . .
H113 H 1.0694 1.4188 0.7563 0.060 Uiso 1 1 calc R U . . .
C114 C 0.8930(7) 1.3645(3) 0.7277(5) 0.051(3) Uani 1 1 d . . . . .
H114 H 0.8298 1.3676 0.7152 0.061 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14 Zn1 O24 112.5(3) . 1_656
O14 Zn1 O1 108.4(3) . .
O24 Zn1 O1 123.4(3) 1_656 .
O14 Zn1 N3 104.0(3) . .
O24 Zn1 N3 100.7(3) 1_656 .
O1 Zn1 N3 105.7(3) . .
O8 Zn2 O18 108.2(3) . 2_645
O8 Zn2 O6 120.5(3) . .
O18 Zn2 O6 128.1(3) 2_645 .
O8 Zn2 N1 98.5(3) . .
O18 Zn2 N1 95.5(3) 2_645 .
O6 Zn2 N1 94.2(3) . .
O8 Zn2 O5 97.2(3) . .
O18 Zn2 O5 97.9(3) 2_645 .
O6 Zn2 O5 61.0(3) . .
N1 Zn2 O5 155.1(3) . .
O7 Zn3 O20 109.2(3) . .
O7 Zn3 O17 125.8(3) . 2_645
O20 Zn3 O17 108.1(3) . 2_645
O7 Zn3 N2 99.7(3) . 2_655
O20 Zn3 N2 105.1(3) . 2_655
O17 Zn3 N2 106.9(3) 2_645 2_655
O7 Zn3 C67 98.9(3) . .
O20 Zn3 C67 28.0(3) . .
O17 Zn3 C67 96.1(3) 2_645 .
N2 Zn3 C67 133.0(3) 2_655 .
O23 Zn4 O2 114.1(3) 2_645 2_746
O23 Zn4 O11 118.2(3) 2_645 .
O2 Zn4 O11 123.6(3) 2_746 .
O23 Zn4 N4 98.5(3) 2_645 1_545
O2 Zn4 N4 95.8(3) 2_746 1_545
O11 Zn4 N4 96.2(3) . 1_545
O23 Zn4 O12 96.4(3) 2_645 .
O2 Zn4 O12 94.5(3) 2_746 .
O11 Zn4 O12 60.7(3) . .
N4 Zn4 O12 156.5(3) 1_545 .
C89 N1 C90 115.4(8) . .
C89 N1 Zn2 122.9(7) . .
C90 N1 Zn2 121.3(7) . .
C100 N2 C101 116.2(9) . .
C100 N2 Zn3 123.0(7) . 2_645
C101 N2 Zn3 120.5(7) . 2_645
C102 N3 C103 116.5(8) . .
C102 N3 Zn1 122.8(7) . .
C103 N3 Zn1 120.6(7) . .
C114 N4 C113 117.2(8) . .
C114 N4 Zn4 121.8(6) . 1_565
C113 N4 Zn4 120.6(6) . 1_565
C1 O1 Zn1 113.1(6) . .
C1 O2 Zn4 131.0(6) . 2_756
C7 O3 C8 117.6(8) . .
C16 O4 C15 116.6(7) . .
C22 O5 Zn2 84.7(7) . .
C22 O6 Zn2 94.2(7) . .
C23 O7 Zn3 147.7(6) . .
C23 O8 Zn2 126.1(6) . .
C29 O9 C30 115.6(7) . .
C38 O10 C37 119.0(7) . .
C44 O11 Zn4 95.7(6) . .
C44 O12 Zn4 83.2(6) . .
C45 O14 Zn1 106.6(7) . .
C51 O15 C52 119.1(7) . .
C60 O16 C59 115.3(8) . .
C66 O17 Zn3 112.0(7) . 2_655
C66 O18 Zn2 136.7(6) . 2_655
C67 O20 Zn3 105.9(6) . .
C73 O21 C74 119.4(8) . .
C82 O22 C81 116.1(7) . .
C88 O23 Zn4 124.7(7) . 2_655
C88 O24 Zn1 151.7(7) . 1_454
O2 C1 O1 123.5(9) . .
O2 C1 C2 120.2(8) . .
O1 C1 C2 116.3(8) . .
C4 C2 C3 117.3(9) . .
C4 C2 C1 123.5(9) . .
C3 C2 C1 119.1(8) . .
C5 C3 C2 119.1(9) . .
C5 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C2 C4 C6 122.0(10) . .
C2 C4 H4 119.0 . .
C6 C4 H4 119.0 . .
C3 C5 C7 123.0(9) . .
C3 C5 H5 118.5 . .
C7 C5 H5 118.5 . .
C4 C6 C7 124.5(11) . .
C4 C6 H6 117.8 . .
C7 C6 H6 117.8 . .
O3 C7 C6 120.7(10) . .
O3 C7 C5 125.3(8) . .
C6 C7 C5 113.9(11) . .
O3 C8 C9 105.0(8) . .
O3 C8 H8A 110.7 . .
C9 C8 H8A 110.7 . .
O3 C8 H8B 110.7 . .
C9 C8 H8B 110.7 . .
H8A C8 H8B 108.8 . .
C10 C9 C14 119.5(11) . .
C10 C9 C8 118.5(11) . .
C14 C9 C8 121.9(10) . .
C11 C10 C9 118.3(13) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.9 . .
C10 C11 C12 125.8(14) . .
C10 C11 H11 117.1 . .
C12 C11 H11 117.1 . .
C13 C12 C11 114.3(12) . .
C13 C12 H12 122.8 . .
C11 C12 H12 122.8 . .
C14 C13 C12 122.3(11) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C9 119.8(10) . .
C13 C14 C15 120.5(10) . .
C9 C14 C15 119.6(10) . .
O4 C15 C14 111.4(9) . .
O4 C15 H15A 109.3 . .
C14 C15 H15A 109.3 . .
O4 C15 H15B 109.3 . .
C14 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C17 C16 C18 121.5(8) . .
C17 C16 O4 125.7(9) . .
C18 C16 O4 112.8(8) . .
C16 C17 C19 119.4(9) . .
C16 C17 H17 120.3 . .
C19 C17 H17 120.3 . .
C16 C18 C20 118.1(9) . .
C16 C18 H18 120.9 . .
C20 C18 H18 120.9 . .
C21 C19 C17 119.1(9) . .
C21 C19 H19 120.5 . .
C17 C19 H19 120.5 . .
C21 C20 C18 120.3(9) . .
C21 C20 H20 119.8 . .
C18 C20 H20 119.8 . .
C20 C21 C19 121.2(8) . .
C20 C21 C22 119.3(10) . .
C19 C21 C22 119.3(9) . .
O6 C22 O5 119.8(9) . .
O6 C22 C21 119.9(11) . .
O5 C22 C21 120.2(11) . .
O7 C23 O8 122.1(9) . .
O7 C23 C24 119.8(8) . .
O8 C23 C24 118.1(8) . .
C25 C24 C26 119.2(10) . .
C25 C24 C23 122.0(8) . .
C26 C24 C23 118.8(8) . .
C24 C25 C27 120.7(8) . .
C24 C25 H25 119.6 . .
C27 C25 H25 119.6 . .
C28 C26 C24 120.9(9) . .
C28 C26 H26 119.5 . .
C24 C26 H26 119.5 . .
C25 C27 C29 121.6(9) . .
C25 C27 H27 119.2 . .
C29 C27 H27 119.2 . .
C26 C28 C29 120.6(8) . .
C26 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
O9 C29 C28 126.0(8) . .
O9 C29 C27 117.2(8) . .
C28 C29 C27 116.8(9) . .
O9 C30 C31 103.5(7) . .
O9 C30 H30A 111.1 . .
C31 C30 H30A 111.1 . .
O9 C30 H30B 111.1 . .
C31 C30 H30B 111.0 . .
H30A C30 H30B 109.0 . .
C36 C31 C32 121.7(10) . .
C36 C31 C30 125.0(10) . .
C32 C31 C30 113.2(10) . .
C31 C32 C33 117.0(11) . .
C31 C32 H32 121.5 . .
C33 C32 H32 121.5 . .
C34 C33 C32 121.8(12) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 118.1(11) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 120.7(11) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C31 120.6(11) . .
C35 C36 C37 117.6(10) . .
C31 C36 C37 121.8(9) . .
O10 C37 C36 113.6(9) . .
O10 C37 H37A 108.8 . .
C36 C37 H37A 108.8 . .
O10 C37 H37B 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C40 C38 O10 115.9(8) . .
C40 C38 C39 120.1(8) . .
O10 C38 C39 124.0(8) . .
C38 C39 C41 119.1(8) . .
C38 C39 H39 120.4 . .
C41 C39 H39 120.4 . .
C38 C40 C42 121.5(9) . .
C38 C40 H40 119.2 . .
C42 C40 H40 119.2 . .
C43 C41 C39 119.6(9) . .
C43 C41 H41 120.2 . .
C39 C41 H41 120.2 . .
C40 C42 C43 118.8(8) . .
C40 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C41 C43 C42 120.8(8) . .
C41 C43 C44 120.7(9) . .
C42 C43 C44 118.4(8) . .
O12 C44 O11 120.4(9) . .
O12 C44 C43 118.9(9) . .
O11 C44 C43 120.7(9) . .
O13 C45 O14 122.6(9) . .
O13 C45 C46 121.3(10) . .
O14 C45 C46 116.0(10) . .
C47 C46 C48 118.8(8) . .
C47 C46 C45 121.6(9) . .
C48 C46 C45 119.5(9) . .
C46 C47 C49 120.5(9) . .
C46 C47 H47 119.8 . .
C49 C47 H47 119.8 . .
C46 C48 C50 121.8(9) . .
C46 C48 H48 119.1 . .
C50 C48 H48 119.1 . .
C51 C49 C47 119.1(9) . .
C51 C49 H49 120.5 . .
C47 C49 H49 120.5 . .
C48 C50 C51 119.3(9) . .
C48 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
O15 C51 C50 115.9(8) . .
O15 C51 C49 123.7(9) . .
C50 C51 C49 120.2(8) . .
O15 C52 C53 107.5(9) . .
O15 C52 H52A 110.2 . .
C53 C52 H52A 110.2 . .
O15 C52 H52B 110.2 . .
C53 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C54 C53 C58 119.4(11) . .
C54 C53 C52 121.0(10) . .
C58 C53 C52 119.2(10) . .
C53 C54 C55 122.2(11) . .
C53 C54 H54 118.9 . .
C55 C54 H54 118.9 . .
C54 C55 C56 116.1(12) . .
C54 C55 H55 122.0 . .
C56 C55 H55 122.0 . .
C57 C56 C55 124.3(14) . .
C57 C56 H56 117.9 . .
C55 C56 H56 117.9 . .
C56 C57 C58 117.6(12) . .
C56 C57 H57 121.2 . .
C58 C57 H57 121.2 . .
C57 C58 C53 119.9(11) . .
C57 C58 C59 118.6(11) . .
C53 C58 C59 121.5(11) . .
O16 C59 C58 107.2(8) . .
O16 C59 H59A 110.3 . .
C58 C59 H59A 110.3 . .
O16 C59 H59B 110.3 . .
C58 C59 H59B 110.3 . .
H59A C59 H59B 108.5 . .
O16 C60 C62 124.4(8) . .
O16 C60 C61 117.4(10) . .
C62 C60 C61 118.3(10) . .
C63 C61 C60 120.0(12) . .
C63 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C64 C62 C60 118.5(9) . .
C64 C62 H62 120.7 . .
C60 C62 H62 120.7 . .
C61 C63 C65 124.4(10) . .
C61 C63 H63 117.8 . .
C65 C63 H63 117.8 . .
C62 C64 C65 124.6(10) . .
C62 C64 H64 117.7 . .
C65 C64 H64 117.7 . .
C63 C65 C64 114.1(10) . .
C63 C65 C66 125.1(9) . .
C64 C65 C66 120.7(8) . .
O18 C66 O17 118.7(10) . .
O18 C66 C65 122.9(8) . .
O17 C66 C65 118.4(9) . .
O19 C67 O20 122.1(8) . .
O19 C67 C68 121.1(9) . .
O20 C67 C68 116.8(9) . .
O19 C67 Zn3 76.1(5) . .
O20 C67 Zn3 46.1(4) . .
C68 C67 Zn3 162.7(8) . .
C69 C68 C70 118.5(8) . .
C69 C68 C67 120.9(9) . .
C70 C68 C67 120.6(9) . .
C68 C69 C71 119.7(9) . .
C68 C69 H69 120.1 . .
C71 C69 H69 120.1 . .
C72 C70 C68 121.6(9) . .
C72 C70 H70 119.2 . .
C68 C70 H70 119.2 . .
C73 C71 C69 120.6(9) . .
C73 C71 H71 119.7 . .
C69 C71 H71 119.7 . .
C70 C72 C73 119.8(9) . .
C70 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
C71 C73 O21 124.2(10) . .
C71 C73 C72 119.7(8) . .
O21 C73 C72 116.0(9) . .
O21 C74 C75 109.2(9) . .
O21 C74 H74A 109.8 . .
C75 C74 H74A 109.8 . .
O21 C74 H74B 109.8 . .
C75 C74 H74B 109.8 . .
H74A C74 H74B 108.3 . .
C76 C75 C80 119.7(11) . .
C76 C75 C74 118.8(10) . .
C80 C75 C74 121.3(10) . .
C75 C76 C77 120.9(11) . .
C75 C76 H76 119.6 . .
C77 C76 H76 119.6 . .
C78 C77 C76 120.5(13) . .
C78 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
C79 C78 C77 119.9(15) . .
C79 C78 H78 120.1 . .
C77 C78 H78 120.1 . .
C78 C79 C80 119.3(13) . .
C78 C79 H79 120.3 . .
C80 C79 H79 120.3 . .
C75 C80 C79 119.5(11) . .
C75 C80 C81 124.6(12) . .
C79 C80 C81 115.9(11) . .
O22 C81 C80 110.8(7) . .
O22 C81 H81A 109.5 . .
C80 C81 H81A 109.5 . .
O22 C81 H81B 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 108.1 . .
C84 C82 O22 124.7(9) . .
C84 C82 C83 118.8(10) . .
O22 C82 C83 116.5(9) . .
C85 C83 C82 120.0(10) . .
C85 C83 H83 120.0 . .
C82 C83 H83 120.0 . .
C82 C84 C86 120.1(9) . .
C82 C84 H84 120.0 . .
C86 C84 H84 120.0 . .
C87 C85 C83 121.6(9) . .
C87 C85 H85 119.2 . .
C83 C85 H85 119.2 . .
C87 C86 C84 121.0(10) . .
C87 C86 H86 119.5 . .
C84 C86 H86 119.5 . .
C85 C87 C86 118.4(10) . .
C85 C87 C88 122.3(9) . .
C86 C87 C88 119.3(9) . .
O23 C88 O24 122.6(11) . .
O23 C88 C87 118.0(9) . .
O24 C88 C87 119.2(9) . .
N1 C89 C91 126.7(9) . .
N1 C89 H89 116.6 . .
C91 C89 H89 116.6 . .
N1 C90 C92 123.8(9) . .
N1 C90 H90 118.1 . .
C92 C90 H90 118.1 . .
C89 C91 C93 116.9(9) . .
C89 C91 H91 121.5 . .
C93 C91 H91 121.5 . .
C90 C92 C93 120.5(9) . .
C90 C92 H92 119.8 . .
C93 C92 H92 119.8 . .
C92 C93 C91 116.5(8) . .
C92 C93 C94 119.8(8) . .
C91 C93 C94 123.7(8) . .
C93 C94 C95 118.0(8) . .
C93 C94 H94A 107.8 . .
C95 C94 H94A 107.8 . .
C93 C94 H94B 107.8 . .
C95 C94 H94B 107.8 . .
H94A C94 H94B 107.1 . .
C94 C95 C96 110.8(7) . .
C94 C95 H95A 109.5 . .
C96 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
C96 C95 H95B 109.5 . .
H95A C95 H95B 108.1 . .
C97 C96 C95 114.7(8) . .
C97 C96 H96A 108.6 . .
C95 C96 H96A 108.6 . .
C97 C96 H96B 108.6 . .
C95 C96 H96B 108.6 . .
H96A C96 H96B 107.6 . .
C98 C97 C99 114.0(10) . .
C98 C97 C96 123.5(10) . .
C99 C97 C96 122.5(11) . .
C97 C98 C100 121.8(11) . .
C97 C98 H98 119.1 . .
C100 C98 H98 119.1 . .
C101 C99 C97 122.6(11) . .
C101 C99 H99 118.7 . .
C97 C99 H99 118.7 . .
N2 C100 C98 122.7(11) . .
N2 C100 H100 118.6 . .
C98 C100 H100 118.7 . .
C99 C101 N2 122.2(9) . .
C99 C101 H101 118.9 . .
N2 C101 H101 118.9 . .
N3 C102 C104 125.5(11) . .
N3 C102 H102 117.3 . .
C104 C102 H102 117.2 . .
N3 C103 C105 120.3(9) . .
N3 C103 H103 119.9 . .
C105 C103 H103 119.9 . .
C106 C104 C102 117.4(10) . .
C106 C104 H104 121.3 . .
C102 C104 H104 121.3 . .
C106 C105 C103 123.6(11) . .
C106 C105 H105 118.2 . .
C103 C105 H105 118.2 . .
C105 C106 C104 116.5(10) . .
C105 C106 C107 122.9(10) . .
C104 C106 C107 120.6(9) . .
C106 C107 C108 113.1(8) . .
C106 C107 H10A 108.9 . .
C108 C107 H10A 108.9 . .
C106 C107 H10B 108.9 . .
C108 C107 H10B 109.0 . .
H10A C107 H10B 107.8 . .
C109 C108 C107 105.8(7) . .
C109 C108 H10C 110.6 . .
C107 C108 H10C 110.6 . .
C109 C108 H10D 110.6 . .
C107 C108 H10D 110.6 . .
H10C C108 H10D 108.7 . .
C108 C109 C110 116.2(8) . .
C108 C109 H10E 108.2 . .
C110 C109 H10E 108.2 . .
C108 C109 H10F 108.2 . .
C110 C109 H10F 108.2 . .
H10E C109 H10F 107.4 . .
C111 C110 C112 117.1(9) . .
C111 C110 C109 120.0(9) . .
C112 C110 C109 122.8(9) . .
C110 C111 C113 122.5(10) . .
C110 C111 H111 118.8 . .
C113 C111 H111 118.8 . .
C110 C112 C114 117.1(9) . .
C110 C112 H112 121.5 . .
C114 C112 H112 121.5 . .
C111 C113 N4 121.3(9) . .
C111 C113 H113 119.3 . .
N4 C113 H113 119.3 . .
N4 C114 C112 124.8(9) . .
N4 C114 H114 117.6 . .
C112 C114 H114 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O14 1.947(6) .
Zn1 O24 1.959(7) 1_656
Zn1 O1 1.988(7) .
Zn1 N3 2.041(7) .
Zn2 O8 1.933(7) .
Zn2 O18 1.942(7) 2_645
Zn2 O6 2.019(7) .
Zn2 N1 2.092(8) .
Zn2 O5 2.229(7) .
Zn3 O7 1.948(7) .
Zn3 O20 1.956(6) .
Zn3 O17 1.985(7) 2_645
Zn3 N2 2.045(8) 2_655
Zn3 C67 2.609(9) .
Zn4 O23 1.940(7) 2_645
Zn4 O2 1.964(7) 2_746
Zn4 O11 1.990(6) .
Zn4 N4 2.139(7) 1_545
Zn4 O12 2.284(7) .
N1 C89 1.308(12) .
N1 C90 1.347(12) .
N2 C100 1.307(12) .
N2 C101 1.324(12) .
N2 Zn3 2.046(8) 2_645
N3 C102 1.310(12) .
N3 C103 1.336(13) .
N4 C114 1.288(12) .
N4 C113 1.349(12) .
N4 Zn4 2.139(7) 1_565
O1 C1 1.256(10) .
O2 C1 1.250(10) .
O2 Zn4 1.964(7) 2_756
O3 C7 1.319(12) .
O3 C8 1.426(10) .
O4 C16 1.391(10) .
O4 C15 1.448(10) .
O5 C22 1.251(13) .
O6 C22 1.251(13) .
O7 C23 1.286(10) .
O8 C23 1.310(10) .
O9 C29 1.360(11) .
O9 C30 1.444(10) .
O10 C38 1.372(10) .
O10 C37 1.425(10) .
O11 C44 1.269(11) .
O12 C44 1.236(11) .
O13 C45 1.222(12) .
O14 C45 1.282(12) .
O15 C51 1.368(10) .
O15 C52 1.493(11) .
O16 C60 1.341(12) .
O16 C59 1.473(11) .
O17 C66 1.268(10) .
O17 Zn3 1.985(7) 2_655
O18 C66 1.262(11) .
O18 Zn2 1.942(7) 2_655
O19 C67 1.225(11) .
O20 C67 1.272(10) .
O21 C73 1.387(10) .
O21 C74 1.439(11) .
O22 C82 1.391(11) .
O22 C81 1.432(10) .
O23 C88 1.288(11) .
O23 Zn4 1.939(7) 2_655
O24 C88 1.277(11) .
O24 Zn1 1.959(7) 1_454
C1 C2 1.462(12) .
C2 C4 1.343(13) .
C2 C3 1.436(11) .
C3 C5 1.343(13) .
C3 H3 0.9300 .
C4 C6 1.311(15) .
C4 H4 0.9300 .
C5 C7 1.403(13) .
C5 H5 0.9300 .
C6 C7 1.387(13) .
C6 H6 0.9300 .
C8 C9 1.537(16) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.385(16) .
C9 C14 1.385(13) .
C10 C11 1.246(17) .
C10 H10 0.9300 .
C11 C12 1.434(16) .
C11 H11 0.9300 .
C12 C13 1.350(16) .
C12 H12 0.9300 .
C13 C14 1.331(14) .
C13 H13 0.9300 .
C14 C15 1.515(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.372(12) .
C16 C18 1.379(12) .
C17 C19 1.397(11) .
C17 H17 0.9300 .
C18 C20 1.394(12) .
C18 H18 0.9300 .
C19 C21 1.367(12) .
C19 H19 0.9300 .
C20 C21 1.363(13) .
C20 H20 0.9300 .
C21 C22 1.530(13) .
C23 C24 1.464(13) .
C24 C25 1.343(11) .
C24 C26 1.378(11) .
C25 C27 1.321(14) .
C25 H25 0.9300 .
C26 C28 1.338(14) .
C26 H26 0.9300 .
C27 C29 1.408(12) .
C27 H27 0.9300 .
C28 C29 1.375(12) .
C28 H28 0.9300 .
C30 C31 1.498(14) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C36 1.357(12) .
C31 C32 1.363(14) .
C32 C33 1.404(17) .
C32 H32 0.9300 .
C33 C34 1.351(16) .
C33 H33 0.9300 .
C34 C35 1.402(16) .
C34 H34 0.9300 .
C35 C36 1.328(14) .
C35 H35 0.9300 .
C36 C37 1.499(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C40 1.354(12) .
C38 C39 1.382(12) .
C39 C41 1.399(11) .
C39 H39 0.9300 .
C40 C42 1.352(11) .
C40 H40 0.9300 .
C41 C43 1.345(12) .
C41 H41 0.9300 .
C42 C43 1.402(12) .
C42 H42 0.9300 .
C43 C44 1.534(12) .
C45 C46 1.521(12) .
C46 C47 1.363(13) .
C46 C48 1.390(12) .
C47 C49 1.409(11) .
C47 H47 0.9300 .
C48 C50 1.364(12) .
C48 H48 0.9300 .
C49 C51 1.386(12) .
C49 H49 0.9300 .
C50 C51 1.381(12) .
C50 H50 0.9300 .
C52 C53 1.531(14) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.328(13) .
C53 C58 1.394(13) .
C54 C55 1.379(15) .
C54 H54 0.9300 .
C55 C56 1.391(15) .
C55 H55 0.9300 .
C56 C57 1.319(17) .
C56 H56 0.9300 .
C57 C58 1.389(16) .
C57 H57 0.9300 .
C58 C59 1.539(15) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C62 1.384(12) .
C60 C61 1.401(13) .
C61 C63 1.308(15) .
C61 H61 0.9300 .
C62 C64 1.331(13) .
C62 H62 0.9300 .
C63 C65 1.371(13) .
C63 H63 0.9300 .
C64 C65 1.390(12) .
C64 H64 0.9300 .
C65 C66 1.437(14) .
C67 C68 1.521(11) .
C68 C69 1.367(12) .
C68 C70 1.392(12) .
C69 C71 1.387(11) .
C69 H69 0.9300 .
C70 C72 1.343(12) .
C70 H70 0.9300 .
C71 C73 1.359(13) .
C71 H71 0.9300 .
C72 C73 1.379(13) .
C72 H72 0.9300 .
C74 C75 1.552(15) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.334(14) .
C75 C80 1.389(13) .
C76 C77 1.383(15) .
C76 H76 0.9300 .
C77 C78 1.353(16) .
C77 H77 0.9300 .
C78 C79 1.375(16) .
C78 H78 0.9300 .
C79 C80 1.395(15) .
C79 H79 0.9300 .
C80 C81 1.465(14) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C84 1.365(12) .
C82 C83 1.381(13) .
C83 C85 1.330(15) .
C83 H83 0.9300 .
C84 C86 1.354(14) .
C84 H84 0.9300 .
C85 C87 1.364(12) .
C85 H85 0.9300 .
C86 C87 1.358(12) .
C86 H86 0.9300 .
C87 C88 1.465(15) .
C89 C91 1.411(13) .
C89 H89 0.9300 .
C90 C92 1.382(13) .
C90 H90 0.9300 .
C91 C93 1.415(12) .
C91 H91 0.9300 .
C92 C93 1.398(12) .
C92 H92 0.9300 .
C93 C94 1.492(12) .
C94 C95 1.507(12) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.533(13) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 C97 1.460(13) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
C97 C98 1.353(15) .
C97 C99 1.359(14) .
C98 C100 1.362(13) .
C98 H98 0.9300 .
C99 C101 1.346(13) .
C99 H99 0.9300 .
C100 H100 0.9300 .
C101 H101 0.9300 .
C102 C104 1.382(12) .
C102 H102 0.9300 .
C103 C105 1.354(13) .
C103 H103 0.9300 .
C104 C106 1.364(15) .
C104 H104 0.9300 .
C105 C106 1.349(14) .
C105 H105 0.9300 .
C106 C107 1.507(13) .
C107 C108 1.549(12) .
C107 H10A 0.9700 .
C107 H10B 0.9700 .
C108 C109 1.532(12) .
C108 H10C 0.9700 .
C108 H10D 0.9700 .
C109 C110 1.535(13) .
C109 H10E 0.9700 .
C109 H10F 0.9700 .
C110 C111 1.343(13) .
C110 C112 1.390(12) .
C111 C113 1.355(13) .
C111 H111 0.9300 .
C112 C114 1.404(12) .
C112 H112 0.9300 .
C113 H113 0.9300 .
C114 H114 0.9300 .
