#------------------------------------------------------------------------------
#$Date: 2017-01-18 12:56:33 +0200 (Wed, 18 Jan 2017) $
#$Revision: 190640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227459.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_7227459
loop_
_publ_author_name
'Li, Min-Yu'
'Wang, Fei'
'Gu, Zhi-Gang'
'Zhang, Jian'
_publ_section_title
;
 Synthesis of homochiral zeolitic metal--organic frameworks with amino
 acid and tetrazolates for chiral recognition
;
_journal_issue                   9
_journal_name_full               'RSC Adv.'
_journal_page_first              4872
_journal_paper_doi               10.1039/C6RA27069G
_journal_volume                  7
_journal_year                    2017
_chemical_absolute_configuration none
_chemical_formula_moiety         'C22 H38 N26 O4 Zn4, 2(C3 H7 N O)'
_chemical_formula_sum            'C28 H52 N28 O6 Zn4'
_chemical_formula_weight         1138.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-24 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.259(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2303(3)
_cell_length_b                   21.4402(6)
_cell_length_c                   11.1573(4)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6510
_cell_measurement_theta_min      4.0930
_cell_volume                     2446.65(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10123
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.212
_diffrn_reflns_theta_min         4.124
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7101
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+1.5867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                5580
_reflns_number_total             7101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra27069g2.cif
_cod_data_source_block           3L
_cod_database_code               7227459
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.51612(14) 0.57718(7) 0.67946(15) 0.0500(4) Uani 1 1 d . .
Zn2 Zn 0.48565(14) 0.34543(6) 0.53417(16) 0.0485(4) Uani 1 1 d . .
Zn3 Zn 1.01999(14) 0.53238(7) 0.96499(16) 0.0498(4) Uani 1 1 d . .
Zn4 Zn 0.99019(15) 0.30060(7) 0.82049(15) 0.0514(4) Uani 1 1 d . .
O1 O 0.4812(9) 0.4445(4) 0.5903(9) 0.054(2) Uani 1 1 d . .
O2 O 0.5481(9) 0.5366(5) 0.5289(9) 0.067(2) Uani 1 1 d . .
O3 O 1.0181(10) 0.4324(5) 0.9087(9) 0.061(3) Uani 1 1 d . .
O4 O 0.9868(14) 0.3386(5) 0.9788(10) 0.100(4) Uani 1 1 d . .
O5 O 0.955(3) 0.5359(8) 1.3518(19) 0.312(14) Uani 1 1 d D U
O6 O 0.499(2) 0.3407(9) 0.1257(16) 0.192(7) Uani 1 1 d . U
N1 N 0.1608(9) 0.5496(5) 0.8451(9) 0.050(3) Uani 1 1 d . .
N2 N 0.1407(10) 0.6025(6) 0.7727(12) 0.066(3) Uani 1 1 d . .
N3 N 0.2443(8) 0.6131(6) 0.7112(12) 0.064(3) Uani 1 1 d . .
N4 N 0.3379(9) 0.5660(6) 0.7407(10) 0.054(3) Uani 1 1 d . .
N5 N 0.5399(10) 0.6664(6) 0.6300(10) 0.051(3) Uani 1 1 d . .
N6 N 0.6290(11) 0.7031(6) 0.6950(13) 0.070(4) Uani 1 1 d . .
N7 N 0.6240(12) 0.7589(6) 0.6482(13) 0.072(4) Uani 1 1 d . .
N8 N 0.5385(10) 0.7603(5) 0.5562(11) 0.051(3) Uani 1 1 d . .
N9 N 0.6544(9) 0.5525(5) 0.8014(9) 0.051(3) Uani 1 1 d . .
N10 N 0.6343(10) 0.5628(8) 0.9256(10) 0.072(3) Uani 1 1 d . .
N11 N 0.7408(9) 0.5531(7) 0.9795(9) 0.065(3) Uani 1 1 d . .
N12 N 0.8335(9) 0.5408(6) 0.9029(10) 0.053(3) Uani 1 1 d . .
N13 N 1.0429(9) 0.7110(6) 1.1352(11) 0.053(3) Uani 1 1 d . .
N14 N 1.1281(11) 0.6770(6) 1.1952(11) 0.065(3) Uani 1 1 d . .
N15 N 1.1307(11) 0.6221(6) 1.1466(13) 0.069(4) Uani 1 1 d . .
N16 N 1.0420(10) 0.6207(5) 1.0509(11) 0.052(3) Uani 1 1 d . .
N17 N 0.1681(8) 0.3086(5) 0.7532(10) 0.050(2) Uani 1 1 d . .
N18 N 0.2605(12) 0.2699(7) 0.7857(13) 0.076(4) Uani 1 1 d . .
N19 N 0.3627(11) 0.2789(7) 0.7280(14) 0.078(4) Uani 1 1 d . .
N20 N 0.3438(8) 0.3266(5) 0.6544(10) 0.051(3) Uani 1 1 d . .
N21 N 0.8539(9) 0.3237(5) 0.7007(11) 0.059(3) Uani 1 1 d . .
N22 N 0.8769(10) 0.3154(8) 0.5901(11) 0.073(4) Uani 1 1 d . .
N23 N 0.7669(11) 0.3209(8) 0.5237(11) 0.081(4) Uani 1 1 d . .
N24 N 0.6685(9) 0.3368(6) 0.6027(10) 0.054(3) Uani 1 1 d . .
N25 N 0.4700(14) 0.3964(5) 0.3721(10) 0.083(4) Uani 1 1 d . .
H25A H 0.5075 0.3750 0.3137 0.100 Uiso 1 1 calc R U
H25B H 0.3860 0.4016 0.3521 0.100 Uiso 1 1 calc R U
N26 N 1.0296(13) 0.4898(6) 1.1185(11) 0.093(5) Uani 1 1 d . .
H26A H 1.0952 0.5066 1.1610 0.111 Uiso 1 1 calc DR U
H26B H 0.9564 0.4982 1.1570 0.111 Uiso 1 1 calc DR U
N27 N 0.9164(14) 0.6295(6) 1.4316(13) 0.116(6) Uani 1 1 d D U
N28 N 0.5698(18) 0.2502(8) 0.0683(14) 0.113(5) Uani 1 1 d . U
C1 C 0.2821(9) 0.5304(6) 0.8245(11) 0.046(3) Uani 1 1 d . .
C2 C 0.3477(13) 0.4739(7) 0.8852(15) 0.071(4) Uani 1 1 d . .
H2A H 0.4348 0.4693 0.8562 0.107 Uiso 1 1 calc R U
H2B H 0.3512 0.4801 0.9704 0.107 Uiso 1 1 calc R U
H2C H 0.2981 0.4370 0.8668 0.107 Uiso 1 1 calc R U
C3 C 0.4925(11) 0.7018(6) 0.5491(12) 0.047(3) Uani 1 1 d . .
C4 C 0.3898(13) 0.6816(8) 0.4541(16) 0.079(5) Uani 1 1 d . .
H4A H 0.3688 0.7163 0.4027 0.119 Uiso 1 1 calc R U
H4B H 0.4241 0.6481 0.4072 0.119 Uiso 1 1 calc R U
H4C H 0.3122 0.6679 0.4932 0.119 Uiso 1 1 calc R U
C5 C 0.7794(10) 0.5398(7) 0.7919(12) 0.051(3) Uani 1 1 d . .
C6 C 0.8458(12) 0.5283(11) 0.6815(13) 0.103(7) Uani 1 1 d . .
H6A H 0.9366 0.5201 0.6986 0.155 Uiso 1 1 calc R U
H6B H 0.8073 0.4928 0.6419 0.155 Uiso 1 1 calc R U
H6C H 0.8377 0.5642 0.6305 0.155 Uiso 1 1 calc R U
C7 C 0.9844(12) 0.6752(7) 1.0452(13) 0.053(4) Uani 1 1 d . .
C8 C 0.8889(15) 0.6974(8) 0.9611(17) 0.088(6) Uani 1 1 d . .
H8A H 0.8656 0.7394 0.9809 0.131 Uiso 1 1 calc R U
H8B H 0.9239 0.6963 0.8820 0.131 Uiso 1 1 calc R U
H8C H 0.8126 0.6714 0.9637 0.131 Uiso 1 1 calc R U
C9 C 0.2248(11) 0.3456(6) 0.6726(11) 0.052(3) Uani 1 1 d . .
C10 C 0.1624(13) 0.3981(8) 0.6197(16) 0.078(5) Uani 1 1 d . .
H10A H 0.0750 0.4014 0.6487 0.117 Uiso 1 1 calc R U
H10B H 0.2104 0.4351 0.6404 0.117 Uiso 1 1 calc R U
H10C H 0.1593 0.3933 0.5341 0.117 Uiso 1 1 calc R U
C11 C 0.7274(10) 0.3388(7) 0.7080(13) 0.053(3) Uani 1 1 d . .
C12 C 0.6626(12) 0.3605(9) 0.8226(14) 0.084(4) Uani 1 1 d . .
H12A H 0.7243 0.3580 0.8885 0.125 Uiso 1 1 calc R U
H12B H 0.6338 0.4029 0.8130 0.125 Uiso 1 1 calc R U
H12C H 0.5888 0.3343 0.8384 0.125 Uiso 1 1 calc R U
C13 C 0.5151(14) 0.4812(7) 0.5127(15) 0.058(3) Uani 1 1 d . .
C14 C 0.5338(11) 0.4582(4) 0.3843(9) 0.061(2) Uani 1 1 d D U
H14A H 0.6266 0.4560 0.3649 0.073 Uiso 1 1 calc R U
C15 C 0.4592(13) 0.4991(6) 0.2967(13) 0.103(4) Uani 1 1 d D U
H15A H 0.4438 0.4712 0.2282 0.124 Uiso 1 1 calc R U
C16 C 0.505(2) 0.5566(8) 0.2396(18) 0.155(6) Uani 1 1 d D U
H16A H 0.4375 0.5730 0.1878 0.233 Uiso 1 1 calc R U
H16B H 0.5275 0.5868 0.3002 0.233 Uiso 1 1 calc R U
H16C H 0.5811 0.5476 0.1934 0.233 Uiso 1 1 calc R U
C17 C 0.3213(11) 0.5162(5) 0.3330(12) 0.100(4) Uani 1 1 d D U
H17A H 0.2818 0.4812 0.3718 0.149 Uiso 1 1 calc R U
H17B H 0.3248 0.5510 0.3872 0.149 Uiso 1 1 calc R U
H17C H 0.2703 0.5273 0.2629 0.149 Uiso 1 1 calc R U
C18 C 1.0054(18) 0.3972(7) 0.9917(16) 0.070(4) Uani 1 1 d . .
C19 C 1.048(2) 0.4183(6) 1.1201(12) 0.124(5) Uani 1 1 d D U
H19A H 1.1426 0.4106 1.1280 0.148 Uiso 1 1 calc DR U
C20 C 0.9847(18) 0.3795(9) 1.2113(12) 0.136(5) Uani 1 1 d D U
H20A H 0.9950 0.3353 1.1915 0.163 Uiso 1 1 calc R U
C21 C 0.8409(19) 0.3944(11) 1.227(2) 0.204(9) Uani 1 1 d D U
H21A H 0.7948 0.3899 1.1519 0.307 Uiso 1 1 calc R U
H21B H 0.8048 0.3661 1.2846 0.307 Uiso 1 1 calc R U
H21C H 0.8321 0.4364 1.2556 0.307 Uiso 1 1 calc DR U
C22 C 1.023(2) 0.3900(9) 1.3334(11) 0.144(6) Uani 1 1 d D U
H22A H 0.9753 0.3622 1.3840 0.215 Uiso 1 1 calc R U
H22B H 1.1149 0.3823 1.3436 0.215 Uiso 1 1 calc R U
H22C H 1.0040 0.4323 1.3547 0.215 Uiso 1 1 calc R U
C31 C 0.9976(17) 0.5817(8) 1.4197(18) 0.163(9) Uani 1 1 d D U
H31A H 1.0796 0.5808 1.4573 0.196 Uiso 1 1 calc R U
C32 C 0.793(2) 0.6159(16) 1.364(2) 0.228(14) Uani 1 1 d D U
H32A H 0.7338 0.6503 1.3722 0.342 Uiso 1 1 calc R U
H32B H 0.8116 0.6100 1.2808 0.342 Uiso 1 1 calc R U
H32C H 0.7540 0.5788 1.3952 0.342 Uiso 1 1 calc R U
C33 C 0.930(3) 0.6880(10) 1.501(2) 0.190(12) Uani 1 1 d D U
H33A H 0.8524 0.7127 1.4896 0.286 Uiso 1 1 calc R U
H33B H 0.9424 0.6784 1.5841 0.286 Uiso 1 1 calc R U
H33C H 1.0041 0.7109 1.4730 0.286 Uiso 1 1 calc R U
C34 C 0.473(2) 0.2895(12) 0.0638(18) 0.123(6) Uani 1 1 d . U
H34A H 0.3949 0.2823 0.0219 0.148 Uiso 1 1 calc R U
C35 C 0.671(3) 0.2614(17) 0.144(2) 0.210(13) Uani 1 1 d . U
H35A H 0.7343 0.2287 0.1376 0.315 Uiso 1 1 calc R U
H35B H 0.7104 0.3006 0.1245 0.315 Uiso 1 1 calc R U
H35C H 0.6401 0.2629 0.2248 0.315 Uiso 1 1 calc R U
C36 C 0.537(3) 0.2001(11) -0.002(3) 0.171(10) Uani 1 1 d . U
H36A H 0.6070 0.1704 -0.0005 0.257 Uiso 1 1 calc R U
H36B H 0.4591 0.1810 0.0272 0.257 Uiso 1 1 calc R U
H36C H 0.5214 0.2139 -0.0833 0.257 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 0.0181 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
O2 Zn1 N4 115.0(5) . .
O2 Zn1 N5 99.6(5) . .
N4 Zn1 N5 109.3(5) . .
O2 Zn1 N9 109.9(4) . .
N4 Zn1 N9 112.0(4) . .
N5 Zn1 N9 110.4(4) . .
N24 Zn2 N20 113.6(4) . .
N24 Zn2 N8 101.6(5) . 2_646
N20 Zn2 N8 93.8(5) . 2_646
N24 Zn2 N25 115.1(5) . .
N20 Zn2 N25 128.6(5) . .
N8 Zn2 N25 91.9(5) 2_646 .
N24 Zn2 O1 90.3(5) . .
N20 Zn2 O1 89.1(4) . .
N8 Zn2 O1 165.4(4) 2_646 .
N25 Zn2 O1 75.2(4) . .
N26 Zn3 N1 130.3(5) . 1_655
N26 Zn3 N12 111.9(5) . .
N1 Zn3 N12 116.0(4) 1_655 .
N26 Zn3 N16 91.1(5) . .
N1 Zn3 N16 93.8(5) 1_655 .
N12 Zn3 N16 99.4(5) . .
N26 Zn3 O3 78.2(4) . .
N1 Zn3 O3 89.5(4) 1_655 .
N12 Zn3 O3 89.3(5) . .
N16 Zn3 O3 168.2(4) . .
O4 Zn4 N21 118.9(5) . .
O4 Zn4 N17 109.9(5) . 1_655
N21 Zn4 N17 111.2(4) . 1_655
O4 Zn4 N13 99.8(5) . 2_747
N21 Zn4 N13 106.6(5) . 2_747
N17 Zn4 N13 109.5(4) 1_655 2_747
C13 O1 Zn2 114.0(10) . .
C13 O2 Zn1 120.4(10) . .
C18 O3 Zn3 112.7(10) . .
C18 O4 Zn4 120.5(11) . .
C1 N1 N2 105.9(10) . .
C1 N1 Zn3 137.6(9) . 1_455
N2 N1 Zn3 115.5(8) . 1_455
N3 N2 N1 109.6(10) . .
N2 N3 N4 107.9(10) . .
C1 N4 N3 105.6(9) . .
C1 N4 Zn1 136.0(8) . .
N3 N4 Zn1 117.0(8) . .
C3 N5 N6 105.4(11) . .
C3 N5 Zn1 136.1(10) . .
N6 N5 Zn1 118.5(9) . .
N7 N6 N5 106.9(12) . .
N6 N7 N8 110.3(12) . .
N7 N8 C3 104.3(12) . .
N7 N8 Zn2 117.2(8) . 2_656
C3 N8 Zn2 138.4(10) . 2_656
C5 N9 N10 105.8(10) . .
C5 N9 Zn1 132.1(9) . .
N10 N9 Zn1 120.2(8) . .
N11 N10 N9 107.4(10) . .
N10 N11 N12 110.7(11) . .
N11 N12 C5 108.3(10) . .
N11 N12 Zn3 118.9(9) . .
C5 N12 Zn3 132.8(7) . .
N14 N13 C7 109.4(12) . .
N14 N13 Zn4 121.3(10) . 2_757
C7 N13 Zn4 129.2(9) . 2_757
N15 N14 N13 108.2(12) . .
N14 N15 N16 108.7(11) . .
C7 N16 N15 107.8(12) . .
C7 N16 Zn3 136.7(10) . .
N15 N16 Zn3 115.2(8) . .
N18 N17 C9 103.9(9) . .
N18 N17 Zn4 120.3(9) . 1_455
C9 N17 Zn4 135.8(9) . 1_455
N19 N18 N17 111.5(12) . .
N18 N19 N20 109.0(12) . .
C9 N20 N19 105.5(11) . .
C9 N20 Zn2 136.2(9) . .
N19 N20 Zn2 117.7(8) . .
N22 N21 C11 107.0(12) . .
N22 N21 Zn4 118.6(8) . .
C11 N21 Zn4 133.6(10) . .
N21 N22 N23 110.7(10) . .
N22 N23 N24 106.4(11) . .
C11 N24 N23 104.5(10) . .
C11 N24 Zn2 138.0(8) . .
N23 N24 Zn2 117.4(9) . .
C14 N25 Zn2 111.0(7) . .
C14 N25 H25A 109.4 . .
Zn2 N25 H25A 109.4 . .
C14 N25 H25B 109.4 . .
Zn2 N25 H25B 109.4 . .
H25A N25 H25B 108.0 . .
C19 N26 Zn3 118.8(9) . .
C19 N26 H26A 107.6 . .
Zn3 N26 H26A 107.6 . .
C19 N26 H26B 107.6 . .
Zn3 N26 H26B 107.6 . .
H26A N26 H26B 107.1 . .
C31 N27 C33 131.0(19) . .
C31 N27 C32 109.0(17) . .
C33 N27 C32 120.0(16) . .
C34 N28 C35 119(2) . .
C34 N28 C36 108(2) . .
C35 N28 C36 133(2) . .
N1 C1 N4 111.0(11) . .
N1 C1 C2 124.5(11) . .
N4 C1 C2 124.5(10) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 C3 N8 113.0(12) . .
N5 C3 C4 124.5(13) . .
N8 C3 C4 122.5(13) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N9 C5 N12 107.7(10) . .
N9 C5 C6 125.6(12) . .
N12 C5 C6 126.7(11) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N16 C7 N13 105.7(12) . .
N16 C7 C8 129.3(14) . .
N13 C7 C8 124.8(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N20 C9 N17 109.9(11) . .
N20 C9 C10 126.6(12) . .
N17 C9 C10 123.4(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N24 C11 N21 111.4(11) . .
N24 C11 C12 124.2(10) . .
N21 C11 C12 124.3(13) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 O2 126.1(15) . .
O1 C13 C14 119.9(13) . .
O2 C13 C14 113.8(13) . .
N25 C14 C15 104.1(10) . .
N25 C14 C13 108.1(10) . .
C15 C14 C13 110.4(11) . .
N25 C14 H14A 111.3 . .
C15 C14 H14A 111.3 . .
C13 C14 H14A 111.3 . .
C16 C15 C14 127.3(14) . .
C16 C15 C17 102.8(12) . .
C14 C15 C17 115.3(10) . .
C16 C15 H15A 102.8 . .
C14 C15 H15A 102.8 . .
C17 C15 H15A 102.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C18 O4 123.2(16) . .
O3 C18 C19 119.5(13) . .
O4 C18 C19 115.3(14) . .
C20 C19 N26 120.7(14) . .
C20 C19 C18 110.4(13) . .
N26 C19 C18 104.2(12) . .
C20 C19 H19A 106.9 . .
N26 C19 H19A 106.9 . .
C18 C19 H19A 106.9 . .
C22 C20 C19 117.0(13) . .
C22 C20 C21 95.7(17) . .
C19 C20 C21 114.0(16) . .
C22 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C31 N27 116.0(15) . .
O5 C31 H31A 122.0 . .
N27 C31 H31A 122.0 . .
N27 C32 H32A 109.5 . .
N27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N27 C33 H33A 109.5 . .
N27 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N27 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N28 C34 O6 112(2) . .
N28 C34 H34A 124.0 . .
O6 C34 H34A 124.0 . .
N28 C35 H35A 109.5 . .
N28 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N28 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N28 C36 H36A 109.5 . .
N28 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N28 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.926(10) .
Zn1 N4 1.975(9) .
Zn1 N5 2.006(12) .
Zn1 N9 2.012(10) .
Zn2 N24 2.014(10) .
Zn2 N20 2.038(10) .
Zn2 N8 2.097(12) 2_646
Zn2 N25 2.117(12) .
Zn2 O1 2.215(9) .
Zn3 N26 1.942(12) .
Zn3 N1 2.021(10) 1_655
Zn3 N12 2.024(10) .
Zn3 N16 2.133(11) .
Zn3 O3 2.234(11) .
Zn4 O4 1.946(11) .
Zn4 N21 1.973(12) .
Zn4 N17 1.991(9) 1_655
Zn4 N13 2.014(13) 2_747
O1 C13 1.226(18) .
O2 C13 1.248(19) .
O3 C18 1.204(19) .
O4 C18 1.278(17) .
O5 C31 1.307(12) .
O6 C34 1.32(3) .
N1 C1 1.332(14) .
N1 N2 1.405(15) .
N1 Zn3 2.021(9) 1_455
N2 N3 1.295(14) .
N3 N4 1.426(14) .
N4 C1 1.344(16) .
N5 C3 1.268(18) .
N5 N6 1.395(17) .
N6 N7 1.306(18) .
N7 N8 1.334(17) .
N8 C3 1.340(17) .
N8 Zn2 2.097(12) 2_656
N9 C5 1.314(14) .
N9 N10 1.422(14) .
N10 N11 1.250(14) .
N11 N12 1.317(13) .
N12 C5 1.345(16) .
N13 N14 1.309(15) .
N13 C7 1.390(18) .
N13 Zn4 2.014(13) 2_757
N14 N15 1.297(18) .
N15 N16 1.386(17) .
N16 C7 1.308(18) .
N17 N18 1.303(16) .
N17 C9 1.341(16) .
N17 Zn4 1.991(8) 1_455
N18 N19 1.255(16) .
N19 N20 1.323(15) .
N20 C9 1.304(14) .
N21 N22 1.274(16) .
N21 C11 1.338(14) .
N22 N23 1.339(16) .
N23 N24 1.394(14) .
N24 C11 1.310(16) .
N25 C14 1.482(15) .
N25 H25A 0.8900 .
N25 H25B 0.8900 .
N26 C19 1.544(11) .
N26 H26A 0.8900 .
N26 H26B 0.8900 .
N27 C31 1.327(12) .
N27 C33 1.477(12) .
N27 C32 1.485(12) .
N28 C34 1.30(2) .
N28 C35 1.34(2) .
N28 C36 1.37(3) .
C1 C2 1.535(18) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.538(18) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.441(16) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.422(19) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.417(19) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.526(19) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.530(19) .
C14 C15 1.508(10) .
C14 H14A 0.9800 .
C15 C16 1.471(11) .
C15 C17 1.521(11) .
C15 H15A 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.56(2) .
C19 C20 1.477(11) .
C19 H19A 0.9800 .
C20 C22 1.427(11) .
C20 C21 1.520(12) .
C20 H20A 0.9800 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C31 H31A 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
