#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:15:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349886.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_4349886
loop_
_publ_author_name
'He, Chun-Ting'
'Ye, Zi-Ming'
'Xu, Yan-Tong'
'Xie, Yi'
'Lian, Xin-Lu'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 A flexible metal--organic framework with adaptive pores for high
 column-capacity gas chromatographic separation
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2777
_journal_paper_doi               10.1039/C8QI00684A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C36 H32 N6 O6 Zn2, 2(C1 H4 O1), 2(C O)'
_chemical_formula_sum            'C40 H48 N6 O10 Zn2'
_chemical_formula_weight         903.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.7490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.3668(17)
_cell_length_b                   16.5004(10)
_cell_length_c                   22.5401(13)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.686
_cell_measurement_theta_min      2.192
_cell_volume                     8453.5(9)
_computing_cell_refinement       'SAINT V6.36A (?, 2016)'
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_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      153.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21239
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.525
_exptl_absorpt_coefficient_mu    1.197
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0506
_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)+(0.0717P)²+28.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6885
_reflns_number_total             8234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00684a2.cif
_cod_data_source_block           1meoh
_cod_database_code               4349886
_shelx_shelxl_version_number     2014/7
_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   0.841
_shelx_estimated_absorpt_t_min   0.796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C40 = O9A-C39A = O9-C39 = O7-C37 = O7A-C37A = O8-C38
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40A \\sim O10 \\sim C40 \\sim C39A \\sim O9A \\sim O9 \\sim C39: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O7 \\sim C37 \\sim C37A \\sim O7A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(O10A)=Sof(H10A)=Sof(O9A)=Sof(H9A)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(O10)=Sof(H10)=Sof(O9)=Sof(H9)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C37A)=Sof(O7A)=1-FVAR(2)
 Sof(C37)=Sof(O7)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C3(H3A), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18),
  C19(H19), C27(H27), C28(H28), C30(H30), C31(H31)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F)
5.c Idealised tetrahedral OH refined as rotating group:
 O10(H10), O9(H9), O10A(H10A), O9A(H9A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.60518(2) 0.13180(2) 0.62926(2) 0.01819(12) Uani 1 1 d . . . . .
Zn2 Zn 0.60486(2) 0.34080(2) 0.59117(2) 0.01986(12) Uani 1 1 d . . . . .
N1 N 1.03227(12) 0.30797(18) 1.05737(16) 0.0226(6) Uani 1 1 d . . . . .
N2 N 1.03487(12) 0.22793(18) 1.04280(16) 0.0227(6) Uani 1 1 d . . . . .
N3 N 0.67596(13) 0.02119(19) 0.61138(16) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.6897 0.0018 0.6553 0.028 Uiso 1 1 calc R . . . .
N4 N 0.63914(13) 0.08553(18) 0.57974(15) 0.0217(6) Uani 1 1 d . . . . .
N5 N 0.64053(14) 0.51219(18) 0.17937(17) 0.0260(7) Uani 1 1 d . . . . .
H5 H 0.6563 0.4952 0.1578 0.031 Uiso 1 1 calc R . . . .
N6 N 0.60651(14) 0.5796(2) 0.15879(17) 0.0291(7) Uani 1 1 d . . . . .
O1 O 0.66423(10) 0.20128(15) 0.71395(13) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.68229(10) 0.28939(16) 0.65573(13) 0.0276(6) Uani 1 1 d . . . . .
O3 O 0.59998(11) -0.04857(15) 0.18589(13) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.69417(11) -0.01157(16) 0.24581(13) 0.0274(6) Uani 1 1 d . . . . .
O5 O 0.60919(13) 0.38447(16) 0.51554(14) 0.0325(6) Uani 1 1 d . . . . .
O6 O 0.64578(13) 0.50676(17) 0.56321(15) 0.0350(7) Uani 1 1 d . . . . .
C1 C 0.69756(15) 0.2492(2) 0.71196(19) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.75981(14) 0.2580(2) 0.77936(18) 0.0213(7) Uani 1 1 d . . . . .
C3 C 0.79459(16) 0.3202(2) 0.7842(2) 0.0261(8) Uani 1 1 d . . . . .
H3A H 0.7782 0.3590 0.7454 0.031 Uiso 1 1 calc R . . . .
C4 C 0.85321(15) 0.3266(2) 0.8450(2) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.8764 0.3704 0.8483 0.029 Uiso 1 1 calc R . . . .
C5 C 0.87821(15) 0.2683(2) 0.90164(19) 0.0246(8) Uani 1 1 d . . . . .
C6 C 0.84261(16) 0.2064(2) 0.8972(2) 0.0261(8) Uani 1 1 d . . . . .
H6 H 0.8589 0.1674 0.9357 0.031 Uiso 1 1 calc R . . . .
C7 C 0.78364(15) 0.2013(2) 0.83686(19) 0.0244(8) Uani 1 1 d . . . . .
H7 H 0.7596 0.1596 0.8347 0.029 Uiso 1 1 calc R . . . .
C8 C 0.94166(15) 0.2695(2) 0.96316(19) 0.0232(7) Uani 1 1 d . . . . .
C9 C 0.97656(15) 0.3331(2) 1.0097(2) 0.0248(8) Uani 1 1 d . . . . .
C10 C 0.98039(16) 0.2048(2) 0.9860(2) 0.0270(8) Uani 1 1 d . . . . .
C11 C 0.95929(17) 0.4179(3) 1.0118(3) 0.0422(11) Uani 1 1 d . . . . .
H11A H 0.9906 0.4433 1.0588 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.9228 0.4172 1.0074 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.9532 0.4488 0.9706 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.96906(19) 0.1199(3) 0.9561(3) 0.0458(12) Uani 1 1 d . . . . .
H12A H 1.0054 0.0971 0.9671 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.9387 0.1208 0.9024 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.9557 0.0863 0.9793 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.64942(16) -0.0214(2) 0.24280(19) 0.0231(7) Uani 1 1 d . . . . .
C14 C 0.65167(16) -0.0028(2) 0.31021(19) 0.0227(7) Uani 1 1 d . . . . .
C15 C 0.60039(17) -0.0039(2) 0.3053(2) 0.0291(8) Uani 1 1 d . . . . .
H15 H 0.5636 -0.0147 0.2592 0.035 Uiso 1 1 calc R . . . .
C16 C 0.60311(17) 0.0106(3) 0.3675(2) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.5678 0.0113 0.3635 0.037 Uiso 1 1 calc R . . . .
C17 C 0.65683(16) 0.0244(2) 0.43660(19) 0.0240(7) Uani 1 1 d . . . . .
C18 C 0.70775(17) 0.0255(2) 0.4407(2) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.7447 0.0355 0.4868 0.035 Uiso 1 1 calc R . . . .
C19 C 0.70519(17) 0.0122(2) 0.3781(2) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.7403 0.0134 0.3816 0.036 Uiso 1 1 calc R . . . .
C20 C 0.65918(15) 0.0369(2) 0.50369(19) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.62811(16) 0.0958(2) 0.51324(19) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.68905(16) -0.0095(2) 0.56760(19) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.58934(19) 0.1622(3) 0.4621(2) 0.0331(9) Uani 1 1 d . . . . .
H23A H 0.5492 0.1536 0.4464 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.5893 0.1621 0.4185 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.6041 0.2144 0.4876 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.72656(18) -0.0833(3) 0.5887(2) 0.0335(9) Uani 1 1 d . . . . .
H24A H 0.7614 -0.0784 0.6403 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.7388 -0.0883 0.5564 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.7040 -0.1314 0.5834 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.62591(16) 0.4557(2) 0.5138(2) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.62085(17) 0.4740(2) 0.4450(2) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.63311(18) 0.5514(2) 0.4331(2) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.6438 0.5933 0.4679 0.038 Uiso 1 1 calc R . . . .
C28 C 0.62967(19) 0.5669(2) 0.3705(2) 0.0343(9) Uani 1 1 d . . . . .
H28 H 0.6372 0.6202 0.3622 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6154(2) 0.5066(3) 0.3194(2) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.6018(2) 0.4301(3) 0.3306(3) 0.0506(13) Uani 1 1 d . . . . .
H30 H 0.5908 0.3882 0.2955 0.061 Uiso 1 1 calc R . . . .
C31 C 0.6043(2) 0.4146(3) 0.3930(2) 0.0450(12) Uani 1 1 d . . . . .
H31 H 0.5945 0.3622 0.3999 0.054 Uiso 1 1 calc R . . . .
C32 C 0.6170(2) 0.5213(2) 0.2555(2) 0.0336(9) Uani 1 1 d . . . . .
C33 C 0.59257(19) 0.5861(3) 0.2062(2) 0.0347(9) Uani 1 1 d . . . . .
C34 C 0.64712(19) 0.4748(2) 0.2367(2) 0.0307(9) Uani 1 1 d . . . . .
C35 C 0.5550(3) 0.6537(3) 0.1999(3) 0.0583(15) Uani 1 1 d . . . . .
H35A H 0.5799 0.7004 0.2283 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.5338 0.6362 0.2195 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.5268 0.6690 0.1478 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.6823(2) 0.3995(3) 0.2692(2) 0.0421(11) Uani 1 1 d . . . . .
H36A H 0.6576 0.3526 0.2412 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.6968 0.3949 0.3209 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.7158 0.4015 0.2670 0.063 Uiso 1 1 calc GR . . . .
O10 O 0.7602(4) 0.2634(7) 0.5905(5) 0.094(3) Uiso 0.618(7) 1 d D U P A 1
H10 H 0.7306 0.2553 0.5467 0.141 Uiso 0.618(7) 1 calc GR . P A 1
O9 O 0.9736(5) 0.2322(7) 0.7919(7) 0.138(4) Uiso 0.618(7) 1 d D U P A 1
H9 H 0.9867 0.2278 0.7670 0.207 Uiso 0.618(7) 1 calc GR . P A 1
C39 C 0.9385(4) 0.2957(7) 0.7687(6) 0.067(3) Uiso 0.618(7) 1 d D U P A 1
H39A H 0.9590 0.3402 0.8041 0.101 Uiso 0.618(7) 1 calc GR . P A 1
H39B H 0.9031 0.2814 0.7646 0.101 Uiso 0.618(7) 1 calc GR . P A 1
H39C H 0.9273 0.3126 0.7202 0.101 Uiso 0.618(7) 1 calc GR . P A 1
C40 C 0.8124(5) 0.2477(8) 0.5965(7) 0.092(4) Uiso 0.618(7) 1 d D U P A 1
H40A H 0.8410 0.2911 0.6251 0.138 Uiso 0.618(7) 1 calc GR . P A 1
H40B H 0.8027 0.2456 0.5469 0.138 Uiso 0.618(7) 1 calc GR . P A 1
H40C H 0.8292 0.1957 0.6216 0.138 Uiso 0.618(7) 1 calc GR . P A 1
C40A C 0.7391(15) 0.229(2) 0.5823(19) 0.131(8) Uiso 0.382(7) 1 d . U P A 2
H40D H 0.7613 0.1960 0.5708 0.196 Uiso 0.382(7) 1 calc GR . P A 2
H40E H 0.7083 0.1962 0.5778 0.196 Uiso 0.382(7) 1 calc GR . P A 2
H40F H 0.7657 0.2499 0.6330 0.196 Uiso 0.382(7) 1 calc GR . P A 2
O10A O 0.7119(5) 0.2974(7) 0.5305(6) 0.067(3) Uiso 0.382(7) 1 d . . P A 2
H10A H 0.6928 0.3258 0.5402 0.100 Uiso 0.382(7) 1 calc GR . P A 2
O9A O 0.9309(4) 0.2692(6) 0.7073(5) 0.052(3) Uiso 0.382(7) 1 d D U P A 2
H9A H 0.9518 0.2819 0.7524 0.079 Uiso 0.382(7) 1 calc GR . P A 2
C39A C 0.8709(9) 0.2886(19) 0.6743(16) 0.154(8) Uiso 0.382(7) 1 d D U P A 2
H39D H 0.8565 0.2545 0.6959 0.231 Uiso 0.382(7) 1 calc GR . P A 2
H39E H 0.8471 0.2789 0.6208 0.231 Uiso 0.382(7) 1 calc GR . P A 2
H39F H 0.8679 0.3458 0.6834 0.231 Uiso 0.382(7) 1 calc GR . P A 2
C37 C 0.5657(11) -0.2030(15) 0.3828(14) 0.195(8) Uiso 0.680(14) 1 d D U P B 1
O7 O 0.5566(8) -0.2155(12) 0.3118(11) 0.268(9) Uiso 0.680(14) 1 d D U P B 1
C37A C 0.620(3) -0.209(4) 0.450(4) 0.235(15) Uiso 0.320(14) 1 d D U P B 2
O7A O 0.673(3) -0.260(3) 0.496(3) 0.33(2) Uiso 0.320(14) 1 d D U P B 2
O8 O 0.6685(8) 0.2324(11) 0.8542(11) 0.333(8) Uiso 1 1 d D U . . .
C38 C 0.7258(13) 0.226(2) 0.9370(14) 0.398(13) Uiso 1 1 d D 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
N1 Zn1 N4 110.54(12) 8_455 .
N1 Zn1 O1 111.49(12) 8_455 .
O1 Zn1 N4 110.15(11) . .
O3 Zn1 N1 116.28(11) 6_556 8_455
O3 Zn1 N4 110.28(11) 6_556 .
O3 Zn1 O1 97.40(10) 6_556 .
N2 Zn2 N6 111.11(13) 8_455 6_566
N2 Zn2 O2 118.43(12) 8_455 .
O2 Zn2 N6 102.40(12) . 6_566
O5 Zn2 N2 107.78(12) . 8_455
O5 Zn2 N6 116.55(12) . 6_566
O5 Zn2 O2 100.54(12) . .
N2 N1 Zn1 120.1(2) . 8_556
C9 N1 Zn1 131.2(3) . 8_556
C9 N1 N2 108.2(3) . .
N1 N2 Zn2 127.3(2) . 8_556
C10 N2 Zn2 124.9(2) . 8_556
C10 N2 N1 107.8(3) . .
C22 N3 N4 111.9(3) . .
N3 N4 Zn1 118.7(2) . .
C21 N4 Zn1 134.5(2) . .
C21 N4 N3 106.1(3) . .
C34 N5 N6 111.5(3) . .
N5 N6 Zn2 119.2(2) . 6_565
C33 N6 Zn2 132.1(3) . 6_565
C33 N6 N5 106.3(3) . .
C1 O1 Zn1 123.4(2) . .
C1 O2 Zn2 122.3(2) . .
C13 O3 Zn1 115.8(2) . 6
C25 O5 Zn2 126.5(2) . .
O1 C1 O2 123.9(3) . .
O1 C1 C2 118.8(3) . .
O2 C1 C2 117.3(3) . .
C3 C2 C1 120.3(3) . .
C3 C2 C7 119.7(3) . .
C7 C2 C1 119.9(3) . .
C2 C3 C4 120.7(3) . .
C3 C4 C5 120.0(3) . .
C4 C5 C8 120.8(3) . .
C6 C5 C4 119.0(3) . .
C6 C5 C8 120.1(3) . .
C7 C6 C5 120.6(3) . .
C6 C7 C2 119.8(3) . .
C9 C8 C5 129.5(3) . .
C10 C8 C5 125.9(3) . .
C10 C8 C9 104.5(3) . .
N1 C9 C8 109.7(3) . .
N1 C9 C11 121.1(3) . .
C8 C9 C11 129.2(3) . .
N2 C10 C8 109.8(3) . .
N2 C10 C12 120.5(3) . .
C8 C10 C12 129.7(3) . .
O3 C13 C14 115.9(3) . .
O4 C13 O3 124.6(3) . .
O4 C13 C14 119.4(3) . .
C15 C14 C13 120.2(3) . .
C19 C14 C13 120.2(3) . .
C19 C14 C15 119.5(3) . .
C16 C15 C14 119.8(3) . .
C15 C16 C17 121.4(3) . .
C16 C17 C20 120.7(3) . .
C18 C17 C16 118.2(3) . .
C18 C17 C20 121.2(3) . .
C19 C18 C17 120.7(3) . .
C18 C19 C14 120.4(3) . .
C21 C20 C17 126.7(3) . .
C22 C20 C17 127.4(3) . .
C22 C20 C21 105.7(3) . .
N4 C21 C20 109.4(3) . .
N4 C21 C23 121.8(3) . .
C20 C21 C23 128.8(3) . .
N3 C22 C20 106.8(3) . .
N3 C22 C24 122.0(3) . .
C20 C22 C24 131.1(3) . .
O5 C25 C26 114.2(3) . .
O6 C25 O5 125.4(3) . .
O6 C25 C26 120.4(3) . .
C27 C26 C25 120.3(3) . .
C31 C26 C25 120.6(4) . .
C31 C26 C27 119.0(4) . .
C28 C27 C26 119.8(4) . .
C27 C28 C29 121.6(4) . .
C28 C29 C30 118.5(4) . .
C28 C29 C32 121.7(4) . .
C30 C29 C32 119.8(4) . .
C29 C30 C31 120.0(4) . .
C26 C31 C30 121.1(4) . .
C33 C32 C29 127.6(4) . .
C33 C32 C34 106.4(3) . .
C34 C32 C29 125.9(4) . .
N6 C33 C32 109.3(4) . .
N6 C33 C35 121.1(4) . .
C32 C33 C35 129.6(4) . .
N5 C34 C32 106.5(3) . .
N5 C34 C36 121.8(4) . .
C32 C34 C36 131.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.970(3) 8_455
Zn1 N4 2.011(3) .
Zn1 O1 1.984(2) .
Zn1 O3 1.940(2) 6_556
Zn2 N2 1.956(3) 8_455
Zn2 N6 1.992(3) 6_566
Zn2 O2 1.959(2) .
Zn2 O5 1.921(3) .
N1 Zn1 1.970(3) 8_556
N1 N2 1.373(4) .
N1 C9 1.339(5) .
N2 Zn2 1.956(3) 8_556
N2 C10 1.343(5) .
N3 N4 1.355(4) .
N3 C22 1.344(5) .
N4 C21 1.346(4) .
N5 N6 1.359(4) .
N5 C34 1.339(5) .
N6 Zn2 1.992(3) 6_565
N6 C33 1.348(5) .
O1 C1 1.253(4) .
O2 C1 1.256(4) .
O3 Zn1 1.940(2) 6
O3 C13 1.289(4) .
O4 C13 1.241(4) .
O5 C25 1.276(4) .
O6 C25 1.232(5) .
C1 C2 1.496(5) .
C2 C3 1.383(5) .
C2 C7 1.400(5) .
C3 C4 1.388(5) .
C4 C5 1.406(5) .
C5 C6 1.397(5) .
C5 C8 1.475(5) .
C6 C7 1.390(5) .
C8 C9 1.392(5) .
C8 C10 1.391(5) .
C9 C11 1.493(5) .
C10 C12 1.504(5) .
C13 C14 1.513(5) .
C14 C15 1.392(5) .
C14 C19 1.388(5) .
C15 C16 1.379(5) .
C16 C17 1.399(5) .
C17 C18 1.392(5) .
C17 C20 1.488(5) .
C18 C19 1.386(5) .
C20 C21 1.413(5) .
C20 C22 1.386(5) .
C21 C23 1.490(5) .
C22 C24 1.494(5) .
C25 C26 1.499(5) .
C26 C27 1.391(5) .
C26 C31 1.378(6) .
C27 C28 1.379(5) .
C28 C29 1.387(6) .
C29 C30 1.388(6) .
C29 C32 1.485(5) .
C30 C31 1.390(6) .
C32 C33 1.392(6) .
C32 C34 1.392(6) .
C33 C35 1.489(6) .
C34 C36 1.483(6) .
O10 C40 1.427(11) .
O9 C39 1.319(12) .
C40A O10A 1.47(3) .
O9A C39A 1.427(17) .
C37 O7 1.474(16) .
C37A O7A 1.47(2) .
O8 C38 1.584(18) .
