#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:40:17 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346019.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_4346019
loop_
_publ_author_name
'Tan, Bin'
'Chen, Cheng'
'Cai, Li-Xuan'
'Zhang, Ya-Jun'
'Huang, Xiao-Ying'
'Zhang, Jie'
_publ_section_title
;
 Introduction of lewis acidic and redox-active sites into a porous
 framework for ammonia capture with visual color response.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3456
_journal_page_last               3461
_journal_paper_doi               10.1021/acs.inorgchem.5b00023
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C43 H57 N8 O21 Zn2'
_chemical_formula_sum            'C43 H57 N8 O21 Zn2'
_chemical_formula_weight         1152.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.693(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3257(4)
_cell_length_b                   29.3273(13)
_cell_length_c                   14.7879(7)
_cell_measurement_reflns_used    6003
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9950
_cell_measurement_theta_min      3.3050
_cell_volume                     4909.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17846
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         8655
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1241
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+95.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                5934
_reflns_number_total             8655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00023_si_002.cif
_cod_data_source_block           compound-1-NH3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.15001(10) 0.67534(5) 0.41956(7) 0.0319(3) Uani 1 1 d . . .
Zn2 Zn -0.13972(10) 0.67531(5) 0.59154(7) 0.0313(3) Uani 1 1 d . . .
O1 O 0.0234(5) 0.7171(2) 0.3822(4) 0.0327(14) Uani 1 1 d . . .
O2 O 0.0405(6) 0.6912(2) 0.2429(4) 0.0392(16) Uani 1 1 d . . .
O3 O -0.1871(5) 0.6873(2) 0.4635(3) 0.0339(15) Uani 1 1 d . . .
O4 O -0.2036(6) 0.7604(3) 0.5010(4) 0.0443(17) Uani 1 1 d . . .
O5 O -0.5137(5) 0.7832(2) 0.1286(4) 0.0365(15) Uani 1 1 d . . .
O6 O -0.5312(5) 0.8089(2) 0.2679(4) 0.0380(15) Uani 1 1 d . . .
O7 O -0.3011(5) 0.8133(2) 0.0450(4) 0.0368(15) Uani 1 1 d . . .
O8 O -0.2852(6) 0.7404(3) 0.0099(4) 0.0433(17) Uani 1 1 d . . .
O9 O 0.0731(6) 0.6143(2) 0.4186(4) 0.0438(16) Uani 1 1 d . . .
O10 O 0.2253(13) 0.5864(4) 0.4971(12) 0.156(8) Uani 1 1 d . . .
O11 O -0.0627(6) 0.6140(2) 0.5897(4) 0.0424(16) Uani 1 1 d . . .
O12 O -0.2196(14) 0.5866(4) 0.5218(13) 0.172(9) Uani 1 1 d . . .
N1 N 0.3091(7) 0.6702(4) 0.3587(4) 0.058(3) Uani 1 1 d D . .
N2 N 0.8624(7) 0.6152(3) 0.1885(6) 0.044(2) Uani 1 1 d . . .
N3 N 0.8506(8) 0.3860(3) 0.1759(6) 0.047(2) Uani 1 1 d . . .
N4 N 0.2975(6) 0.3287(4) 0.3470(5) 0.053(2) Uani 1 1 d D . .
C1 C 0.4060(10) 0.6715(9) 0.4114(10) 0.058(4) Uani 0.561(11) 1 d PDU A 1
H1A H 0.3993 0.6799 0.4731 0.070 Uiso 0.561(11) 1 calc PR A 1
C2 C 0.5167(14) 0.6610(9) 0.3793(8) 0.058(4) Uani 0.561(11) 1 d PDU A 1
H2A H 0.5837 0.6606 0.4195 0.070 Uiso 0.561(11) 1 calc PR A 1
C4 C 0.443(3) 0.6763(12) 0.244(2) 0.053(4) Uani 0.561(11) 1 d PDU A 1
H4A H 0.4635 0.6907 0.1890 0.064 Uiso 0.561(11) 1 calc PR A 1
C5 C 0.329(4) 0.682(3) 0.274(2) 0.056(4) Uani 0.561(11) 1 d PDU A 1
H5A H 0.2680 0.6934 0.2354 0.068 Uiso 0.561(11) 1 calc PR A 1
C1B C 0.3803(18) 0.6383(8) 0.3953(16) 0.059(4) Uani 0.439(11) 1 d PDU A 2
H1BA H 0.3533 0.6221 0.4463 0.071 Uiso 0.439(11) 1 calc PR A 2
C2B C 0.4911(17) 0.6274(9) 0.3637(14) 0.058(4) Uani 0.439(11) 1 d PDU A 2
H2BA H 0.5388 0.6046 0.3920 0.070 Uiso 0.439(11) 1 calc PR A 2
C4B C 0.441(4) 0.6690(17) 0.234(3) 0.056(5) Uani 0.439(11) 1 d PDU A 2
H4BA H 0.4498 0.6722 0.1703 0.067 Uiso 0.439(11) 1 calc PR A 2
C5B C 0.338(5) 0.682(4) 0.276(3) 0.056(4) Uani 0.439(11) 1 d PDU A 2
H5BA H 0.2850 0.7011 0.2428 0.067 Uiso 0.439(11) 1 calc PR A 2
C3 C 0.5289(9) 0.6513(4) 0.2891(6) 0.048(3) Uani 1 1 d D . .
C6 C 0.6449(8) 0.6394(3) 0.2526(6) 0.036(2) Uani 1 1 d . A .
C7 C 0.7351(9) 0.6239(4) 0.3094(7) 0.046(3) Uani 1 1 d . . .
H7A H 0.7226 0.6216 0.3725 0.055 Uiso 1 1 calc R A .
C8 C 0.8431(8) 0.6117(4) 0.2761(7) 0.043(2) Uani 1 1 d . A .
H8A H 0.9039 0.6008 0.3162 0.052 Uiso 1 1 calc R . .
C9 C 0.7766(11) 0.6301(4) 0.1313(8) 0.054(3) Uani 1 1 d . A .
H9A H 0.7918 0.6320 0.0686 0.065 Uiso 1 1 calc R . .
C10 C 0.6695(10) 0.6424(4) 0.1605(8) 0.055(3) Uani 1 1 d . . .
H10A H 0.6106 0.6530 0.1186 0.066 Uiso 1 1 calc R A .
C11 C 0.9764(10) 0.5983(4) 0.1527(9) 0.053(3) Uani 1 1 d . . .
H11A H 1.0425 0.6093 0.1922 0.064 Uiso 1 1 calc R . .
H11B H 0.9870 0.6110 0.0914 0.064 Uiso 1 1 calc R . .
C12 C 0.9800(9) 0.5468(4) 0.1483(8) 0.049(3) Uani 1 1 d . . .
C13 C 0.9025(12) 0.5241(4) 0.0869(9) 0.063(3) Uani 1 1 d . . .
H13A H 0.8520 0.5410 0.0469 0.076 Uiso 1 1 calc R . .
C14 C 0.9009(11) 0.4776(4) 0.0855(9) 0.059(3) Uani 1 1 d . . .
H14A H 0.8510 0.4621 0.0429 0.071 Uiso 1 1 calc R . .
C15 C 0.9709(9) 0.4533(4) 0.1450(8) 0.046(3) Uani 1 1 d . . .
C16 C 1.0444(11) 0.4758(5) 0.2027(9) 0.063(3) Uani 1 1 d . . .
H16A H 1.0940 0.4589 0.2432 0.075 Uiso 1 1 calc R . .
C17 C 1.0496(10) 0.5219(4) 0.2043(9) 0.058(3) Uani 1 1 d . . .
H17A H 1.1030 0.5368 0.2454 0.069 Uiso 1 1 calc R . .
C18 C 0.9662(10) 0.4016(4) 0.1424(9) 0.057(3) Uani 1 1 d . . .
H18A H 0.9761 0.3908 0.0796 0.069 Uiso 1 1 calc R . .
H18B H 1.0312 0.3888 0.1808 0.069 Uiso 1 1 calc R . .
C19 C 0.8306(10) 0.3888(4) 0.2660(8) 0.053(3) Uani 1 1 d . . .
H19A H 0.8916 0.3991 0.3066 0.063 Uiso 1 1 calc R . .
C20 C 0.7233(8) 0.3771(4) 0.2982(7) 0.043(2) Uani 1 1 d . . .
H20A H 0.7098 0.3795 0.3611 0.051 Uiso 1 1 calc R . .
C21 C 0.6337(9) 0.3615(4) 0.2404(7) 0.044(2) Uani 1 1 d . A .
C22 C 0.6581(10) 0.3587(4) 0.1502(7) 0.050(3) Uani 1 1 d . . .
H22A H 0.5993 0.3476 0.1086 0.060 Uiso 1 1 calc R . .
C23 C 0.7651(10) 0.3715(4) 0.1192(8) 0.055(3) Uani 1 1 d . . .
H23A H 0.7790 0.3702 0.0562 0.066 Uiso 1 1 calc R . .
C24 C 0.5182(7) 0.3494(4) 0.2767(5) 0.042(2) Uani 1 1 d D . .
C25 C 0.5053(13) 0.3402(8) 0.3671(8) 0.048(4) Uani 0.561(11) 1 d PDU A 1
H25A H 0.5717 0.3418 0.4077 0.058 Uiso 0.561(11) 1 calc PR A 1
C26 C 0.3951(10) 0.3287(8) 0.3990(10) 0.052(4) Uani 0.561(11) 1 d PDU A 1
H26A H 0.3893 0.3204 0.4608 0.062 Uiso 0.561(11) 1 calc PR A 1
C27 C 0.312(2) 0.3250(11) 0.2590(7) 0.048(4) Uani 0.561(11) 1 d PDU A 1
H27A H 0.2480 0.3162 0.2195 0.058 Uiso 0.561(11) 1 calc PR A 1
C28 C 0.4226(16) 0.3342(10) 0.2259(18) 0.050(4) Uani 0.561(11) 1 d PDU A 1
H28A H 0.4332 0.3297 0.1630 0.060 Uiso 0.561(11) 1 calc PR A 1
C25B C 0.4765(16) 0.3732(9) 0.3500(13) 0.055(4) Uani 0.439(11) 1 d PDU A 2
H25B H 0.5228 0.3965 0.3784 0.067 Uiso 0.439(11) 1 calc PR A 2
C26B C 0.3651(16) 0.3623(7) 0.3813(15) 0.053(4) Uani 0.439(11) 1 d PDU A 2
H26B H 0.3354 0.3797 0.4298 0.064 Uiso 0.439(11) 1 calc PR A 2
C27B C 0.332(3) 0.3149(13) 0.2669(11) 0.046(4) Uani 0.439(11) 1 d PDU A 2
H27B H 0.2776 0.2965 0.2330 0.055 Uiso 0.439(11) 1 calc PR A 2
C28B C 0.439(2) 0.3239(12) 0.226(2) 0.047(5) Uani 0.439(11) 1 d PDU A 2
H28B H 0.4553 0.3132 0.1676 0.057 Uiso 0.439(11) 1 calc PR A 2
C29 C -0.0135(7) 0.7119(3) 0.3033(6) 0.0316(19) Uani 1 1 d . . .
C30 C -0.1334(8) 0.7314(3) 0.2802(6) 0.0315(19) Uani 1 1 d . . .
C31 C -0.2180(7) 0.7404(3) 0.3460(6) 0.0280(18) Uani 1 1 d . . .
C32 C -0.3250(8) 0.7595(3) 0.3213(6) 0.0320(19) Uani 1 1 d . . .
H32A H -0.3804 0.7661 0.3665 0.038 Uiso 1 1 calc R . .
C33 C -0.3540(7) 0.7694(3) 0.2315(6) 0.0278(18) Uani 1 1 d . . .
C34 C -0.2703(8) 0.7602(3) 0.1651(6) 0.034(2) Uani 1 1 d . . .
C35 C -0.1628(7) 0.7410(3) 0.1911(6) 0.0312(19) Uani 1 1 d . . .
H35A H -0.1074 0.7343 0.1460 0.037 Uiso 1 1 calc R . .
C36 C -0.1983(8) 0.7289(3) 0.4455(6) 0.033(2) Uani 1 1 d . . .
C37 C -0.4742(8) 0.7892(3) 0.2096(5) 0.0297(19) Uani 1 1 d . . .
C38 C -0.2895(7) 0.7720(4) 0.0653(6) 0.034(2) Uani 1 1 d . . .
C39 C 0.1276(16) 0.5840(4) 0.4642(10) 0.082(5) Uani 1 1 d . . .
C40 C 0.058(2) 0.5409(4) 0.4840(10) 0.088(6) Uani 1 1 d . . .
C41 C -0.055(2) 0.5410(4) 0.5224(10) 0.088(6) Uani 1 1 d . . .
C42 C -0.1156(14) 0.5836(5) 0.5479(11) 0.079(5) Uani 1 1 d . . .
C45 C -0.1094(16) 0.5001(5) 0.5383(8) 0.087(5) Uani 1 1 d . . .
H45A H -0.1845 0.5000 0.5654 0.104 Uiso 1 1 calc R . .
O1W O 0.0057(7) 0.8116(2) 0.5050(5) 0.0517(17) Uani 1 1 d . . .
O2W O -0.3460(10) 0.8253(4) 0.5764(6) 0.096(4) Uani 1 1 d . . .
O3W O 0.1449(11) 0.3250(4) 0.0644(6) 0.098(4) Uani 1 1 d . . .
O4W O 0.2840(15) 0.5892(6) 0.0943(11) 0.149(6) Uani 1 1 d . . .
O5W O 0.2826(16) 0.4112(5) 0.0860(10) 0.150(6) Uani 1 1 d . . .
O6W O -0.4174(16) 0.4973(10) 0.1190(15) 0.232(10) Uani 1 1 d . . .
O7W O 0.497(2) 0.4323(8) 0.9970(13) 0.226(10) Uani 1 1 d . . .
O8W O 0.336(2) 0.5556(10) 0.269(2) 0.126(10) Uani 0.50 1 d P B 1
O9W O 0.332(2) 0.4455(10) 0.2695(19) 0.117(9) Uani 0.50 1 d P C 1
O10W O 0.354(3) 0.492(2) 0.186(3) 0.24(2) Uani 0.50 1 d P D 2
N1W N 0.384(2) 0.5311(8) 0.5872(17) 0.120(7) Uani 0.70 1 d PU E 1
N2W N 0.268(3) 0.4972(11) 0.735(2) 0.114(7) Uani 0.50 1 d PU F 1
N1B N 0.328(5) 0.4901(18) 0.595(4) 0.114(9) Uani 0.30 1 d PU G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O7 Zn1 O1 110.3(3) 4_676 .
O7 Zn1 O9 105.8(3) 4_676 .
O1 Zn1 O9 104.1(3) . .
O7 Zn1 N1 101.7(3) 4_676 .
O1 Zn1 N1 124.8(3) . .
O9 Zn1 N1 108.8(4) . .
O5 Zn2 O3 109.5(3) 4_676 .
O5 Zn2 O11 104.5(3) 4_676 .
O3 Zn2 O11 104.6(3) . .
O5 Zn2 N4 123.9(3) 4_676 3_566
O3 Zn2 N4 102.7(3) . 3_566
O11 Zn2 N4 110.1(4) . 3_566
C29 O1 Zn1 114.5(6) . .
C36 O3 Zn2 113.4(6) . .
C37 O5 Zn2 114.3(6) . 4_575
C38 O7 Zn1 114.7(6) . 4_575
C39 O9 Zn1 114.9(8) . .
C42 O11 Zn2 116.9(8) . .
C5 N1 C5B 5(5) . .
C5 N1 C1 113(2) . .
C5B N1 C1 108(3) . .
C5 N1 C1B 116(3) . .
C5B N1 C1B 113(3) . .
C1 N1 C1B 45.9(15) . .
C5 N1 Zn1 125.3(18) . .
C5B N1 Zn1 130(2) . .
C1 N1 Zn1 117.6(8) . .
C1B N1 Zn1 113.7(10) . .
C8 N2 C9 120.3(9) . .
C8 N2 C11 119.4(9) . .
C9 N2 C11 120.1(9) . .
C23 N3 C19 119.8(10) . .
C23 N3 C18 121.3(10) . .
C19 N3 C18 118.8(10) . .
C27 N4 C27B 17(2) . .
C27 N4 C26 116.6(14) . .
C27B N4 C26 104.8(17) . .
C27 N4 C26B 110.5(18) . .
C27B N4 C26B 113(2) . .
C26 N4 C26B 47.5(14) . .
C27 N4 Zn2 124.8(12) . 3_566
C27B N4 Zn2 132.1(17) . 3_566
C26 N4 Zn2 117.9(8) . 3_566
C26B N4 Zn2 111.9(9) . 3_566
N1 C1 C2 122.2(14) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 119.7(14) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C3 C4 C5 124(4) . .
C3 C4 H4A 118.1 . .
C5 C4 H4A 118.1 . .
N1 C5 C4 118(4) . .
N1 C5 H5A 121.2 . .
C4 C5 H5A 121.2 . .
N1 C1B C2B 124.3(18) . .
N1 C1B H1BA 117.8 . .
C2B C1B H1BA 117.8 . .
C3 C2B C1B 117.1(18) . .
C3 C2B H2BA 121.4 . .
C1B C2B H2BA 121.4 . .
C3 C4B C5B 116(4) . .
C3 C4B H4BA 122.1 . .
C5B C4B H4BA 122.1 . .
N1 C5B C4B 126(6) . .
N1 C5B H5BA 117.2 . .
C4B C5B H5BA 117.2 . .
C4 C3 C4B 11(3) . .
C4 C3 C2 105.7(18) . .
C4B C3 C2 114(2) . .
C4 C3 C2B 115(2) . .
C4B C3 C2B 116(3) . .
C2 C3 C2B 44.8(15) . .
C4 C3 C6 124.8(19) . .
C4B C3 C6 121(3) . .
C2 C3 C6 121.3(10) . .
C2B C3 C6 118.1(11) . .
C7 C6 C10 116.6(9) . .
C7 C6 C3 120.4(8) . .
C10 C6 C3 123.0(9) . .
C8 C7 C6 121.1(10) . .
C8 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
N2 C8 C7 120.2(10) . .
N2 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
N2 C9 C10 121.7(10) . .
N2 C9 H9A 119.1 . .
C10 C9 H9A 119.1 . .
C9 C10 C6 120.1(10) . .
C9 C10 H10A 120.0 . .
C6 C10 H10A 120.0 . .
N2 C11 C12 111.7(9) . .
N2 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C17 C12 C13 118.9(12) . .
C17 C12 C11 122.1(11) . .
C13 C12 C11 118.8(11) . .
C14 C13 C12 119.3(12) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C15 120.3(12) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C16 C15 C14 119.1(11) . .
C16 C15 C18 121.8(11) . .
C14 C15 C18 119.1(11) . .
C15 C16 C17 121.8(12) . .
C15 C16 H16A 119.1 . .
C17 C16 H16A 119.1 . .
C12 C17 C16 120.4(12) . .
C12 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
N3 C18 C15 109.3(9) . .
N3 C18 H18A 109.8 . .
C15 C18 H18A 109.8 . .
N3 C18 H18B 109.8 . .
C15 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
N3 C19 C20 120.2(10) . .
N3 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C19 C20 C21 120.8(10) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C22 C21 C20 117.1(10) . .
C22 C21 C24 123.1(9) . .
C20 C21 C24 119.8(9) . .
C23 C22 C21 121.1(10) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
N3 C23 C22 121.0(10) . .
N3 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C28B C24 C28 15(2) . .
C28B C24 C25 109(2) . .
C28 C24 C25 111.3(16) . .
C28B C24 C25B 117.8(17) . .
C28 C24 C25B 108.1(15) . .
C25 C24 C25B 44.7(13) . .
C28B C24 C21 120.7(16) . .
C28 C24 C21 124.9(14) . .
C25 C24 C21 121.5(9) . .
C25B C24 C21 119.4(10) . .
C24 C25 C26 120.0(13) . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
N4 C26 C25 122.9(13) . .
N4 C26 H26A 118.5 . .
C25 C26 H26A 118.5 . .
N4 C27 C28 118(2) . .
N4 C27 H27A 121.0 . .
C28 C27 H27A 121.0 . .
C24 C28 C27 125(2) . .
C24 C28 H28A 117.4 . .
C27 C28 H28A 117.4 . .
C24 C25B C26B 118.4(17) . .
C24 C25B H25B 120.8 . .
C26B C25B H25B 120.8 . .
N4 C26B C25B 123.8(17) . .
N4 C26B H26B 118.1 . .
C25B C26B H26B 118.1 . .
N4 C27B C28B 128(3) . .
N4 C27B H27B 116.1 . .
C28B C27B H27B 116.1 . .
C24 C28B C27B 116(3) . .
C24 C28B H28B 122.1 . .
C27B C28B H28B 122.1 . .
O1 C29 O2 124.9(8) . .
O1 C29 C30 116.4(8) . .
O2 C29 C30 118.7(8) . .
C35 C30 C31 118.2(8) . .
C35 C30 C29 119.1(8) . .
C31 C30 C29 122.7(8) . .
C32 C31 C30 120.2(8) . .
C32 C31 C36 116.8(8) . .
C30 C31 C36 123.0(7) . .
C31 C32 C33 121.4(8) . .
C31 C32 H32A 119.3 . .
C33 C32 H32A 119.3 . .
C32 C33 C34 118.8(8) . .
C32 C33 C37 118.1(7) . .
C34 C33 C37 123.1(7) . .
C35 C34 C33 119.1(8) . .
C35 C34 C38 117.4(8) . .
C33 C34 C38 123.5(8) . .
C30 C35 C34 122.3(8) . .
C30 C35 H35A 118.8 . .
C34 C35 H35A 118.8 . .
O4 C36 O3 126.3(9) . .
O4 C36 C31 117.8(9) . .
O3 C36 C31 115.6(8) . .
O6 C37 O5 122.8(8) . .
O6 C37 C33 121.2(7) . .
O5 C37 C33 115.9(8) . .
O8 C38 O7 124.8(9) . .
O8 C38 C34 117.6(9) . .
O7 C38 C34 117.5(8) . .
O10 C39 O9 127.4(15) . .
O10 C39 C40 116.6(13) . .
O9 C39 C40 115.9(14) . .
C45 C40 C41 119.5(16) 3_566 .
C45 C40 C39 117(2) 3_566 .
C41 C40 C39 123.8(15) . .
C45 C41 C40 119.0(16) . .
C45 C41 C42 119(2) . .
C40 C41 C42 122.4(15) . .
O11 C42 O12 123.6(15) . .
O11 C42 C41 121.1(14) . .
O12 C42 C41 115.2(14) . .
C41 C45 C40 121.5(17) . 3_566
C41 C45 H45A 119.2 . .
C40 C45 H45A 119.2 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.948(6) 4_676
Zn1 O1 1.954(6) .
Zn1 O9 1.991(7) .
Zn1 N1 2.043(7) .
Zn2 O5 1.942(6) 4_676
Zn2 O3 1.984(5) .
Zn2 O11 1.999(7) .
Zn2 N4 2.032(8) 3_566
O1 C29 1.237(10) .
O2 C29 1.253(11) .
O3 C36 1.254(12) .
O4 C36 1.238(11) .
O5 C37 1.279(10) .
O5 Zn2 1.942(6) 4_575
O6 C37 1.236(11) .
O7 C38 1.253(12) .
O7 Zn1 1.948(6) 4_575
O8 C38 1.238(11) .
O9 C39 1.264(14) .
O10 C39 1.197(17) .
O11 C42 1.230(14) .
O12 C42 1.232(18) .
N1 C5 1.322(9) .
N1 C5B 1.323(9) .
N1 C1 1.328(9) .
N1 C1B 1.339(9) .
N2 C8 1.324(13) .
N2 C9 1.342(14) .
N2 C11 1.493(12) .
N3 C23 1.331(14) .
N3 C19 1.360(15) .
N3 C18 1.486(13) .
N4 C27 1.320(9) .
N4 C27B 1.322(9) .
N4 C26 1.328(9) .
N4 C26B 1.339(9) .
N4 Zn2 2.032(8) 3_566
C1 C2 1.388(11) .
C1 H1A 0.9500 .
C2 C3 1.376(9) .
C2 H2A 0.9500 .
C4 C3 1.372(9) .
C4 C5 1.389(11) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C1B C2B 1.389(11) .
C1B H1BA 0.9500 .
C2B C3 1.384(10) .
C2B H2BA 0.9500 .
C4B C3 1.373(10) .
C4B C5B 1.389(11) .
C4B H4BA 0.9500 .
C5B H5BA 0.9500 .
C3 C6 1.477(13) .
C6 C7 1.380(14) .
C6 C10 1.400(14) .
C7 C8 1.379(14) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.349(15) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.514(15) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.342(16) .
C12 C13 1.412(17) .
C13 C14 1.361(16) .
C13 H13A 0.9500 .
C14 C15 1.369(17) .
C14 H14A 0.9500 .
C15 C16 1.347(17) .
C15 C18 1.516(16) .
C16 C17 1.354(16) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.363(14) .
C19 H19A 0.9500 .
C20 C21 1.386(14) .
C20 H20A 0.9500 .
C21 C22 1.372(15) .
C21 C24 1.472(14) .
C22 C23 1.362(15) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 C28B 1.373(10) .
C24 C28 1.374(9) .
C24 C25 1.376(9) .
C24 C25B 1.385(10) .
C25 C26 1.389(10) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.388(10) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C25B C26B 1.395(11) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C27B C28B 1.388(11) .
C27B H27B 0.9500 .
C28B H28B 0.9500 .
C29 C30 1.504(12) .
C30 C35 1.377(12) .
C30 C31 1.410(12) .
C31 C32 1.376(12) .
C31 C36 1.520(12) .
C32 C33 1.389(12) .
C32 H32A 0.9500 .
C33 C34 1.410(12) .
C33 C37 1.507(11) .
C34 C35 1.386(12) .
C34 C38 1.525(12) .
C35 H35A 0.9500 .
C39 C40 1.53(2) .
C40 C45 1.38(2) 3_566
C40 C41 1.41(2) .
C41 C45 1.37(2) .
C41 C42 1.48(2) .
C45 C40 1.38(2) 3_566
C45 H45A 0.9500 .
