#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:15:34 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349883.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_4349883
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, 1.5(C6), C3 H6'
_chemical_formula_sum            'C48 H38 N6 O6 Zn2'
_chemical_formula_weight         925.58
_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             2018-07-12
_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                 127.455(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.90(2)
_cell_length_b                   16.978(14)
_cell_length_c                   22.451(18)
_cell_measurement_reflns_used    24081
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      56.39
_cell_measurement_theta_min      2.201
_cell_volume                     8745(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20182
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.492
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.279
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0911
_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)+(0.1544P)²+25.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4830
_reflns_number_total             7530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00684a2.cif
_cod_data_source_block           1c6h12
_cod_database_code               4349883
_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   0.893
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C49 = C49-C45 = C45-C47 = C48-C50 = C50-C46 = C46-C48
 2.54 with sigma of 0.005
 C49-C48 = C50-C49 = C50-C45 = C46-C45 = C47-C46 = C48-C47
 1.53 with sigma of 0.005
 C41-C40 = C42-C41 = C43-C42 = C44-C43 = C44-C39 = C40-C39
 1.53 with sigma of 0.005
 C41-C39 = C39-C43 = C43-C41 = C40-C44 = C44-C42 = C42-C40
 2.54 with sigma of 0.005
3. Restrained angles
 C48-C47-C46
 fixed at 112 with sigma of 0.02
 C46-C47-C48
 fixed at 112 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C45) = Uiso(C50) = Uiso(C49) = Uiso(C48) = Uiso(C47) = Uiso(C46)
Uiso(C44) = Uiso(C43) = Uiso(C42) = Uiso(C41) = Uiso(C39) = Uiso(C40)
5. Others
 Fixed Sof: C39(0.5) C40(0.5) C41(0.5) C42(0.5) C43(0.5) C44(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C3(H3), C4(H4A), C6(H6A), C7(H7), C15(H15), C16(H16),
 C18(H18), C26(H26), C27(H27), C29(H29), C30(H30), C84(H84)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_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 0.10027(4) 0.34239(5) 0.58910(4) 0.0296(3) Uani 1 1 d . . . . .
Zn2 Zn 0.10107(4) 0.13553(5) 0.62631(4) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.1771(2) 0.2937(4) 0.6525(3) 0.0496(17) Uani 1 1 d . . . . .
O2 O 0.1630(2) 0.2010(4) 0.7100(3) 0.0400(14) Uani 1 1 d . . . . .
O3 O 0.0982(3) 0.3885(4) 0.5092(3) 0.0485(16) Uani 1 1 d . . . . .
O4 O 0.1487(3) 0.4982(4) 0.5662(3) 0.0502(16) Uani 1 1 d . . . . .
O5 O 0.0965(2) 0.0558(3) 0.6849(3) 0.0389(14) Uani 1 1 d . . . . .
O6 O 0.1880(3) 0.0129(4) 0.7432(3) 0.0442(15) Uani 1 1 d . . . . .
N1 N 0.5293(3) 0.3045(4) 1.0552(3) 0.0285(14) Uani 1 1 d . . . . .
N2 N 0.5315(3) 0.2254(4) 1.0418(3) 0.0295(14) Uani 1 1 d . . . . .
N3 N 0.1029(3) 0.5790(5) 0.1572(4) 0.0440(18) Uani 1 1 d . . . . .
N4 N 0.1375(3) 0.5147(4) 0.1779(4) 0.0380(17) Uani 1 1 d . . . . .
H4 H 0.1535 0.4998 0.1566 0.046 Uiso 1 1 calc R . . . .
N5 N 0.1314(3) -0.0854(4) 1.0756(3) 0.0346(16) Uani 1 1 d . . . . .
N6 N 0.1709(3) -0.0253(4) 1.1106(3) 0.0341(16) Uani 1 1 d . . . . .
H6 H 0.1855 -0.0085 1.1560 0.041 Uiso 1 1 calc R . . . .
C1 C 0.1951(4) 0.2495(5) 0.7090(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.2578(3) 0.2564(5) 0.7753(4) 0.0339(18) Uani 1 1 d . . . . .
C3 C 0.2928(3) 0.3171(5) 0.7803(4) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.2764 0.3556 0.7418 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3501(4) 0.3212(5) 0.8402(5) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.3735 0.3621 0.8423 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3755(3) 0.2660(5) 0.8990(4) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.3396(3) 0.2072(5) 0.8949(4) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.3553 0.1699 0.9344 0.046 Uiso 1 1 calc R . . . .
C7 C 0.2819(3) 0.2033(5) 0.8340(4) 0.0355(19) Uani 1 1 d . . . . .
H7 H 0.2579 0.1635 0.8321 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4389(4) 0.2654(5) 0.9611(4) 0.0368(19) Uani 1 1 d . . . . .
C9 C 0.4737(3) 0.3287(5) 1.0064(4) 0.0357(19) Uani 1 1 d . . . . .
C10 C 0.4766(3) 0.2034(5) 0.9858(4) 0.0357(19) Uani 1 1 d . . . . .
C11 C 0.4578(4) 0.4133(5) 1.0078(6) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.4498 0.4415 0.9644 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.4903 0.4387 1.0541 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.4231 0.4144 1.0060 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.4639(4) 0.1192(6) 0.9580(6) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.4902 0.0836 1.0000 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.4696 0.1132 0.9195 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.4234 0.1063 0.9364 0.104 Uiso 1 1 calc GR . . . .
C13 C 0.1220(4) 0.4542(5) 0.5127(5) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.1166(4) 0.4731(6) 0.4435(5) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.0915(5) 0.4194(7) 0.3845(6) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.0755 0.3715 0.3866 0.084 Uiso 1 1 calc R . . . .
C16 C 0.0899(6) 0.4359(6) 0.3230(6) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.0735 0.3981 0.2838 0.083 Uiso 1 1 calc R . . . .
C17 C 0.1111(4) 0.5045(5) 0.3166(5) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.1343(4) 0.5588(6) 0.3748(5) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.1485 0.6077 0.3714 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1140(4) 0.5189(6) 0.2538(5) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.0883(5) 0.5825(6) 0.2033(5) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.1440(4) 0.4765(5) 0.2352(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.0494(6) 0.6455(8) 0.1968(7) 0.091(5) Uani 1 1 d . . . . .
H22A H 0.0090 0.6266 0.1656 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.0522 0.6924 0.1737 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.0614 0.6589 0.2468 0.136 Uiso 1 1 calc GR . . . .
C23 C 0.1796(5) 0.4033(6) 0.2679(5) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.2115 0.4052 0.2638 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.1550 0.3573 0.2405 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.1958 0.3992 0.3209 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.1451(4) 0.0253(5) 0.7414(4) 0.0351(19) Uani 1 1 d . . . . .
C25 C 0.1462(4) 0.0041(5) 0.8066(4) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.1998(4) -0.0061(5) 0.8771(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.2349 -0.0038 0.8823 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2017(4) -0.0196(5) 0.9399(4) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.2383 -0.0271 0.9876 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1505(4) -0.0221(5) 0.9335(4) 0.0369(19) Uani 1 1 d . . . . .
C29 C 0.0971(4) -0.0129(6) 0.8629(5) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.0617 -0.0152 0.8573 0.057 Uiso 1 1 calc R . . . .
C30 C 0.0960(4) -0.0002(6) 0.8013(5) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.0594 0.0058 0.7534 0.061 Uiso 1 1 calc R . . . .
C31 C 0.1520(3) -0.0371(5) 1.0004(4) 0.0356(19) Uani 1 1 d . . . . .
C32 C 0.1848(3) 0.0054(5) 1.0685(4) 0.0342(19) Uani 1 1 d . . . . .
C33 C 0.1194(4) -0.0908(6) 1.0070(4) 0.040(2) Uani 1 1 d . . . . .
C34 C 0.2254(4) 0.0733(6) 1.0942(5) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.2607 0.0633 1.1452 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.2064 0.1212 1.0938 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.2359 0.0801 1.0604 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.0761(5) -0.1517(6) 0.9516(5) 0.060(3) Uani 1 1 d . . . . .
H35A H 0.0364 -0.1338 0.9292 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.0833 -0.2018 0.9777 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.0806 -0.1591 0.9121 0.090 Uiso 1 1 calc GR . . . .
C84 C 0.1371(4) 0.5431(6) 0.4369(5) 0.047(2) Uani 1 1 d . . . . .
H84 H 0.1535 0.5811 0.4759 0.057 Uiso 1 1 calc R . . . .
C50 C 0.3711(15) 0.306(2) 0.1730(15) 0.341(10) Uiso 1 1 d D U . A 1
C45 C 0.3222(14) 0.246(2) 0.128(2) 0.341(10) Uiso 1 1 d D U . A 1
C46 C 0.2872(9) 0.258(3) 0.0428(19) 0.341(10) Uiso 1 1 d D U . A 1
C47 C 0.3252(16) 0.286(2) 0.0209(13) 0.341(10) Uiso 1 1 d D U . A 1
C48 C 0.3896(14) 0.2669(19) 0.080(2) 0.341(10) Uiso 1 1 d D U . A 1
C49 C 0.4151(11) 0.304(3) 0.1561(18) 0.341(10) Uiso 1 1 d D U . A 1
C36 C 0.2056(10) 0.2801(14) 0.5064(14) 0.155(8) Uani 1 1 d . . . B 2
H36A H 0.2108 0.3380 0.5108 0.186 Uiso 1 1 calc R . . B 2
H36B H 0.1713 0.2676 0.5048 0.186 Uiso 1 1 calc R . . B 2
C37 C 0.1934(8) 0.2518(12) 0.4310(10) 0.126(6) Uani 1 1 d . . . B 2
H37A H 0.1789 0.1969 0.4209 0.151 Uiso 1 1 calc R . . B 2
H37B H 0.1620 0.2849 0.3894 0.151 Uiso 1 1 calc R . . B 2
C38 C 0.2455(10) 0.2551(12) 0.4310(12) 0.149(8) Uani 1 1 d . . . B 2
H38A H 0.2357 0.2285 0.3854 0.178 Uiso 1 1 calc R . . B 2
H38B H 0.2544 0.3109 0.4290 0.178 Uiso 1 1 calc R . . B 2
C39 C 0.1047(19) 0.194(4) 0.287(3) 0.322(19) Uiso 0.5 1 d D U P C 2
C40 C 0.1052(17) 0.266(3) 0.247(4) 0.322(19) Uiso 0.5 1 d D U P C 2
C41 C 0.044(2) 0.287(3) 0.176(2) 0.322(19) Uiso 0.5 1 d D U P C 2
C42 C 0.0001(19) 0.297(3) 0.192(4) 0.322(19) Uiso 0.5 1 d D U P C 2
C43 C 0.001(2) 0.227(4) 0.236(3) 0.322(19) Uiso 0.5 1 d D U P C 2
C44 C 0.043(2) 0.162(2) 0.249(3) 0.322(19) Uiso 0.5 1 d D U P C 2
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
O1 Zn1 N2 118.5(3) . 8_455
O1 Zn1 N3 103.2(3) . 6_566
O3 Zn1 O1 103.2(3) . .
O3 Zn1 N2 106.7(3) . 8_455
O3 Zn1 N3 114.0(3) . 6_566
N2 Zn1 N3 111.2(3) 8_455 6_566
O2 Zn2 N5 108.9(3) . 6
O5 Zn2 O2 98.3(2) . .
O5 Zn2 N1 116.0(3) . 8_455
O5 Zn2 N5 108.8(3) . 6
N1 Zn2 O2 112.4(3) 8_455 .
N1 Zn2 N5 111.7(3) 8_455 6
C1 O1 Zn1 124.6(6) . .
C1 O2 Zn2 127.4(5) . .
C13 O3 Zn1 125.7(6) . .
C24 O5 Zn2 117.4(5) . .
N2 N1 Zn2 120.9(4) . 8_556
C9 N1 Zn2 130.6(6) . 8_556
C9 N1 N2 108.0(6) . .
N1 N2 Zn1 128.1(5) . 8_556
C10 N2 Zn1 125.0(5) . 8_556
C10 N2 N1 106.8(6) . .
N4 N3 Zn1 118.6(5) . 6_565
C20 N3 Zn1 132.9(7) . 6_565
C20 N3 N4 106.6(7) . .
N3 N4 H4 124.5 . .
C21 N4 N3 111.1(7) . .
C21 N4 H4 124.5 . .
N6 N5 Zn2 119.4(5) . 6_556
C33 N5 Zn2 135.8(6) . 6_556
C33 N5 N6 104.5(6) . .
N5 N6 H6 123.5 . .
C32 N6 N5 112.9(6) . .
C32 N6 H6 123.5 . .
O1 C1 C2 117.2(8) . .
O2 C1 O1 122.9(8) . .
O2 C1 C2 119.8(8) . .
C3 C2 C1 121.1(7) . .
C7 C2 C1 120.0(8) . .
C7 C2 C3 118.8(7) . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.2(8) . .
C4 C3 H3 119.9 . .
C3 C4 H4A 119.3 . .
C3 C4 C5 121.3(8) . .
C5 C4 H4A 119.3 . .
C4 C5 C8 121.9(8) . .
C6 C5 C4 118.0(7) . .
C6 C5 C8 120.0(8) . .
C5 C6 H6A 119.9 . .
C7 C6 C5 120.2(8) . .
C7 C6 H6A 119.9 . .
C2 C7 H7 119.4 . .
C6 C7 C2 121.3(8) . .
C6 C7 H7 119.4 . .
C9 C8 C5 127.6(8) . .
C10 C8 C5 127.7(8) . .
C10 C8 C9 104.6(7) . .
N1 C9 C8 109.4(8) . .
N1 C9 C11 119.9(7) . .
C8 C9 C11 130.6(8) . .
N2 C10 C8 111.2(7) . .
N2 C10 C12 120.1(8) . .
C8 C10 C12 128.7(7) . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C13 C14 114.0(8) . .
O4 C13 O3 126.1(8) . .
O4 C13 C14 119.9(8) . .
C15 C14 C13 120.8(9) . .
C84 C14 C13 121.0(8) . .
C84 C14 C15 118.2(8) . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(10) . .
C16 C15 H15 120.0 . .
C15 C16 H16 118.9 . .
C17 C16 C15 122.3(9) . .
C17 C16 H16 118.9 . .
C16 C17 C18 117.2(8) . .
C16 C17 C19 122.0(8) . .
C18 C17 C19 120.6(9) . .
C17 C18 H18 119.3 . .
C84 C18 C17 121.5(9) . .
C84 C18 H18 119.3 . .
C20 C19 C17 125.8(8) . .
C21 C19 C17 127.9(8) . .
C21 C19 C20 106.2(7) . .
N3 C20 C19 109.2(8) . .
N3 C20 C22 122.0(8) . .
C19 C20 C22 128.8(8) . .
N4 C21 C19 106.9(8) . .
N4 C21 C23 121.6(8) . .
C19 C21 C23 131.5(8) . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 C25 115.0(8) . .
O6 C24 O5 124.6(7) . .
O6 C24 C25 120.3(7) . .
C26 C25 C24 119.5(8) . .
C30 C25 C24 122.2(7) . .
C30 C25 C26 118.1(8) . .
C25 C26 H26 119.9 . .
C27 C26 C25 120.1(8) . .
C27 C26 H26 119.9 . .
C26 C27 H27 119.6 . .
C26 C27 C28 120.7(8) . .
C28 C27 H27 119.6 . .
C27 C28 C31 121.3(7) . .
C29 C28 C27 119.1(7) . .
C29 C28 C31 119.6(8) . .
C28 C29 H29 120.3 . .
C30 C29 C28 119.3(8) . .
C30 C29 H29 120.3 . .
C25 C30 H30 118.7 . .
C29 C30 C25 122.6(8) . .
C29 C30 H30 118.7 . .
C32 C31 C28 126.0(8) . .
C33 C31 C28 127.9(7) . .
C33 C31 C32 105.9(7) . .
N6 C32 C31 105.8(7) . .
N6 C32 C34 122.2(7) . .
C31 C32 C34 131.9(7) . .
N5 C33 C31 110.9(7) . .
N5 C33 C35 119.4(8) . .
C31 C33 C35 129.7(7) . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C14 C84 H84 119.6 . .
C18 C84 C14 120.9(9) . .
C18 C84 H84 119.6 . .
C45 C50 C49 112.9(5) . .
C50 C45 C46 112.8(5) . .
C45 C46 C46 139(4) . 7
C47 C46 C45 112.3(4) . .
C47 C46 C46 109(4) . 7
C48 C47 C46 113.1(5) . .
C47 C48 C49 113.0(5) . .
C48 C49 C50 112.3(4) . .
H36A C36 H36B 107.9 . .
C37 C36 H36A 109.1 . .
C37 C36 H36B 109.1 . .
C38 C36 H36A 109.1 7_556 .
C38 C36 H36B 109.1 7_556 .
C38 C36 C37 112.4(19) 7_556 .
C36 C37 H37A 108.6 . .
C36 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C38 C37 C36 114.6(17) . .
C38 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C36 C38 C37 112.9(19) 7_556 .
C36 C38 H38A 109.0 7_556 .
C36 C38 H38B 109.0 7_556 .
C37 C38 H38A 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C44 C39 C40 112.2(4) . .
C41 C40 C39 112.2(5) . .
C42 C41 C40 112.2(5) . .
C41 C42 C43 112.2(4) . .
C41 C42 C43 123(2) . 2
C43 C42 C43 15(2) . 2
C42 C43 C42 94(5) . 2
C42 C43 C44 146(5) . 2
C43 C43 C42 129(3) 2 .
C43 C43 C42 36(2) 2 2
C43 C43 C44 109(7) 2 .
C43 C43 C44 51(5) 2 2
C44 C43 C42 82(3) 2 2
C44 C43 C42 112.2(5) . .
C44 C43 C42 131(3) . 2
C44 C43 C44 95(4) . 2
C39 C44 C43 113(3) . 2
C43 C44 C39 112.2(5) . .
C43 C44 C43 20(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.949(6) .
Zn1 O3 1.924(6) .
Zn1 N2 1.959(6) 8_455
Zn1 N3 1.995(7) 6_566
Zn2 O2 1.969(6) .
Zn2 O5 1.947(5) .
Zn2 N1 1.965(6) 8_455
Zn2 N5 2.001(6) 6
O1 C1 1.281(10) .
O2 C1 1.252(10) .
O3 C13 1.288(10) .
O4 C13 1.211(10) .
O5 C24 1.296(9) .
O6 C24 1.236(10) .
N1 Zn2 1.965(6) 8_556
N1 N2 1.385(9) .
N1 C9 1.345(10) .
N2 Zn1 1.959(6) 8_556
N2 C10 1.345(9) .
N3 Zn1 1.995(7) 6_565
N3 N4 1.357(9) .
N3 C20 1.338(10) .
N4 H4 0.8800 .
N4 C21 1.349(10) .
N5 Zn2 2.001(6) 6_556
N5 N6 1.367(9) .
N5 C33 1.359(10) .
N6 H6 0.8800 .
N6 C32 1.338(10) .
C1 C2 1.494(11) .
C2 C3 1.400(12) .
C2 C7 1.384(11) .
C3 H3 0.9500 .
C3 C4 1.359(11) .
C4 H4A 0.9500 .
C4 C5 1.408(11) .
C5 C6 1.401(11) .
C5 C8 1.481(11) .
C6 H6A 0.9500 .
C6 C7 1.373(11) .
C7 H7 0.9500 .
C8 C9 1.398(11) .
C8 C10 1.367(11) .
C9 C11 1.514(12) .
C10 C12 1.513(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.497(11) .
C14 C15 1.393(13) .
C14 C84 1.377(13) .
C15 H15 0.9500 .
C15 C16 1.383(12) .
C16 H16 0.9500 .
C16 C17 1.364(13) .
C17 C18 1.392(12) .
C17 C19 1.481(11) .
C18 H18 0.9500 .
C18 C84 1.374(12) .
C19 C20 1.407(13) .
C19 C21 1.374(12) .
C20 C22 1.492(13) .
C21 C23 1.492(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.487(11) .
C25 C26 1.397(11) .
C25 C30 1.385(12) .
C26 H26 0.9500 .
C26 C27 1.395(11) .
C27 H27 0.9500 .
C27 C28 1.398(12) .
C28 C29 1.394(11) .
C28 C31 1.499(11) .
C29 H29 0.9500 .
C29 C30 1.382(11) .
C30 H30 0.9500 .
C31 C32 1.412(11) .
C31 C33 1.382(12) .
C32 C34 1.488(12) .
C33 C35 1.514(12) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C84 H84 0.9500 .
C50 C45 1.523(5) .
C50 C49 1.531(5) .
C45 C46 1.531(5) .
C46 C46 1.83(4) 7
C46 C47 1.527(5) .
C47 C48 1.525(5) .
C48 C49 1.525(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.58(3) .
C36 C38 1.38(2) 7_556
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.51(2) .
C38 C36 1.38(2) 7_556
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.530(5) .
C39 C44 1.530(5) .
C40 C41 1.530(5) .
C41 C42 1.530(5) .
C42 C43 2.02(8) 2
C42 C43 1.531(5) .
C43 C42 2.02(8) 2
C43 C43 0.67(10) 2
C43 C44 1.86(6) 2
C43 C44 1.530(5) .
C44 C43 1.86(6) 2
