#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:59:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180406 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207544.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_7207544
loop_
_publ_author_name
'Wang, Nan'
'Feng, Yue-Chao'
'Shi, Wei'
'Zhao, Bin'
'Cheng, Peng'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Synthesis, structure, fluorescent and magnetic properties of a series of
 coordination polymers based on a long and flexible bis-triazole ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2769
_journal_paper_doi               10.1039/c2ce06290a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C51 H52 N22 O17 Zn2'
_chemical_formula_weight         1375.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.206(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.756(3)
_cell_length_b                   16.208(2)
_cell_length_c                   19.190(3)
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.53
_cell_volume                     6081.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36626
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2831
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10652
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1537P)²+24.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2825
_reflns_number_gt                7521
_reflns_number_total             10652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06290a.txt
_cod_data_source_block           shelxs
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7207544
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74641(4) 0.61568(5) 0.36617(4) 0.0325(3) Uani 1 1 d . . .
Zn2 Zn 0.72658(4) 0.61745(5) 0.16383(4) 0.0319(3) Uani 1 1 d . . .
C1 C 0.6624(4) 0.4512(4) 0.2048(4) 0.0373(17) Uani 1 1 d . . .
H1 H 0.6498 0.4368 0.1579 0.045 Uiso 1 1 calc R . .
C2 C 0.6749(4) 0.4500(5) 0.3179(4) 0.0401(17) Uani 1 1 d . . .
H2 H 0.6727 0.4346 0.3642 0.048 Uiso 1 1 calc R . .
C3 C 0.6066(3) 0.3319(4) 0.2587(4) 0.0336(16) Uani 1 1 d . . .
C4 C 0.5901(5) 0.2902(5) 0.1967(5) 0.060(2) Uani 1 1 d . . .
H4 H 0.6061 0.3081 0.1560 0.072 Uiso 1 1 calc R . .
C5 C 0.5840(4) 0.3050(5) 0.3194(5) 0.054(2) Uani 1 1 d . . .
H5 H 0.5963 0.3332 0.3615 0.065 Uiso 1 1 calc R . .
C6 C 0.5490(5) 0.2207(5) 0.1957(6) 0.065(3) Uani 1 1 d . . .
H6 H 0.5376 0.1924 0.1535 0.078 Uiso 1 1 calc R . .
C7 C 0.5424(5) 0.2347(6) 0.3173(6) 0.060(2) Uani 1 1 d . . .
H7 H 0.5268 0.2167 0.3581 0.072 Uiso 1 1 calc R . .
C8 C 0.5244(4) 0.1918(5) 0.2551(5) 0.046(2) Uani 1 1 d . . .
C9 C 0.4778(4) 0.1178(5) 0.2528(7) 0.064(3) Uani 1 1 d . . .
H9A H 0.4451 0.1201 0.2100 0.076 Uiso 1 1 calc R . .
H9B H 0.4524 0.1204 0.2924 0.076 Uiso 1 1 calc R . .
C10 C 0.5155(4) 0.0362(5) 0.2551(6) 0.050(2) Uani 1 1 d . . .
C11 C 0.5378(7) 0.0048(7) 0.1965(7) 0.091(4) Uani 1 1 d . . .
H11 H 0.5295 0.0341 0.1545 0.109 Uiso 1 1 calc R . .
C12 C 0.5290(5) -0.0081(6) 0.3154(6) 0.067(3) Uani 1 1 d . . .
H12 H 0.5146 0.0127 0.3560 0.080 Uiso 1 1 calc R . .
C13 C 0.5727(7) -0.0700(6) 0.1980(6) 0.086(4) Uani 1 1 d . . .
H13 H 0.5872 -0.0906 0.1573 0.103 Uiso 1 1 calc R . .
C14 C 0.5635(5) -0.0835(6) 0.3192(5) 0.059(2) Uani 1 1 d . . .
H14 H 0.5712 -0.1129 0.3612 0.071 Uiso 1 1 calc R . .
C15 C 0.5855(4) -0.1129(4) 0.2596(4) 0.0368(16) Uani 1 1 d . . .
C16 C 0.6390(3) -0.2326(4) 0.2058(4) 0.0355(16) Uani 1 1 d . . .
H16 H 0.6268 -0.2176 0.1590 0.043 Uiso 1 1 calc R . .
C17 C 0.6498(4) -0.2333(4) 0.3189(4) 0.0356(16) Uani 1 1 d . . .
H17 H 0.6463 -0.2189 0.3651 0.043 Uiso 1 1 calc R . .
C18 C 0.8258(4) 0.5474(6) 0.5034(4) 0.050(2) Uani 1 1 d . . .
H18 H 0.8094 0.5883 0.5306 0.060 Uiso 1 1 calc R . .
C19 C 0.8808(4) 0.4443(6) 0.4708(4) 0.050(2) Uani 1 1 d . . .
H19 H 0.9102 0.3993 0.4719 0.060 Uiso 1 1 calc R . .
C20 C 0.9083(4) 0.4855(5) 0.5995(4) 0.0426(18) Uani 1 1 d . . .
C21 C 0.9787(4) 0.4922(5) 0.6097(4) 0.0464(19) Uani 1 1 d . . .
H21 H 1.0027 0.4965 0.5715 0.056 Uiso 1 1 calc R . .
C22 C 0.8713(4) 0.4761(6) 0.6557(4) 0.050(2) Uani 1 1 d . . .
H22 H 0.8241 0.4685 0.6480 0.060 Uiso 1 1 calc R . .
C23 C 1.0125(4) 0.4922(5) 0.6773(4) 0.0403(18) Uani 1 1 d . . .
H23 H 1.0600 0.4955 0.6846 0.048 Uiso 1 1 calc R . .
C24 C 0.9068(4) 0.4785(6) 0.7233(4) 0.052(2) Uani 1 1 d . . .
H24 H 0.8829 0.4740 0.7615 0.062 Uiso 1 1 calc R . .
C25 C 0.9776(4) 0.4874(5) 0.7353(4) 0.0417(18) Uani 1 1 d . . .
C26 C 1.0177(4) 0.4884(7) 0.8090(4) 0.060(3) Uani 1 1 d . . .
H26A H 1.0465 0.4398 0.8148 0.072 Uiso 1 1 calc R . .
H26B H 1.0474 0.5363 0.8133 0.072 Uiso 1 1 calc R . .
C27 C 0.9748(4) 0.4905(6) 0.8674(4) 0.044(2) Uani 1 1 d . . .
C28 C 0.9619(5) 0.5650(7) 0.8993(5) 0.064(3) Uani 1 1 d . . .
H28 H 0.9804 0.6137 0.8846 0.077 Uiso 1 1 calc R . .
C29 C 0.9478(5) 0.4213(6) 0.8906(4) 0.059(2) Uani 1 1 d . . .
H29 H 0.9575 0.3711 0.8708 0.070 Uiso 1 1 calc R . .
C30 C 0.9215(5) 0.5667(6) 0.9532(5) 0.054(2) Uani 1 1 d . . .
H30 H 0.9139 0.6164 0.9750 0.065 Uiso 1 1 calc R . .
C31 C 0.9057(5) 0.4218(6) 0.9435(5) 0.060(2) Uani 1 1 d . . .
H31 H 0.8868 0.3731 0.9575 0.072 Uiso 1 1 calc R . .
C32 C 0.8929(4) 0.4956(5) 0.9741(4) 0.0358(16) Uani 1 1 d . . .
C33 C 0.8206(4) 0.5646(5) 1.0537(4) 0.0452(19) Uani 1 1 d . . .
H33 H 0.8236 0.6180 1.0364 0.054 Uiso 1 1 calc R . .
C34 C 0.8327(5) 0.4366(5) 1.0687(5) 0.058(2) Uani 1 1 d . . .
H34 H 0.8466 0.3822 1.0642 0.070 Uiso 1 1 calc R . .
C35 C 0.8861(4) 0.6762(5) 0.3278(4) 0.0394(17) Uani 1 1 d . . .
H35 H 0.9047 0.6781 0.3751 0.047 Uiso 1 1 calc R . .
C36 C 0.8733(4) 0.6884(5) 0.2163(4) 0.0417(18) Uani 1 1 d . . .
H36 H 0.8812 0.6997 0.1707 0.050 Uiso 1 1 calc R . .
C37 C 0.9867(4) 0.7358(5) 0.2788(5) 0.0445(19) Uani 1 1 d . . .
C38 C 1.0352(4) 0.7179(6) 0.3359(5) 0.052(2) Uani 1 1 d . . .
H38 H 1.0225 0.6902 0.3745 0.063 Uiso 1 1 calc R . .
C39 C 1.0040(5) 0.7811(6) 0.2226(5) 0.059(2) Uani 1 1 d . . .
H39 H 0.9708 0.7961 0.1854 0.070 Uiso 1 1 calc R . .
C40 C 1.1024(4) 0.7407(6) 0.3358(5) 0.056(2) Uani 1 1 d . . .
H40 H 1.1349 0.7280 0.3743 0.067 Uiso 1 1 calc R . .
C41 C 1.0725(5) 0.8037(6) 0.2232(6) 0.064(3) Uani 1 1 d . . .
H41 H 1.0847 0.8334 0.1854 0.077 Uiso 1 1 calc R . .
C42 C 1.1222(4) 0.7832(6) 0.2781(6) 0.062(3) Uani 1 1 d . . .
C43 C 1.1963(5) 0.8032(7) 0.2763(7) 0.081(4) Uani 1 1 d . . .
H43A H 1.2217 0.7963 0.3231 0.097 Uiso 1 1 calc R . .
H43B H 1.2004 0.8603 0.2626 0.097 Uiso 1 1 calc R . .
C44 C 1.2268(4) 0.7473(6) 0.2245(6) 0.064(3) Uani 1 1 d . . .
C45 C 1.2573(5) 0.6744(8) 0.2383(8) 0.108(5) Uani 1 1 d D . .
H45 H 1.2624 0.6517 0.2832 0.129 Uiso 1 1 calc R . .
C46 C 1.2224(6) 0.7742(11) 0.1544(8) 0.105(5) Uani 1 1 d . . .
H46 H 1.1962 0.8215 0.1442 0.126 Uiso 1 1 calc R . .
C47 C 1.2817(7) 0.6329(9) 0.1810(6) 0.108(4) Uani 1 1 d DU . .
H47 H 1.3022 0.5813 0.1874 0.129 Uiso 1 1 calc R . .
C48 C 1.2487(7) 0.7445(9) 0.1014(9) 0.102(4) Uani 1 1 d . . .
H48 H 1.2493 0.7717 0.0588 0.123 Uiso 1 1 calc R . .
C49 C 1.2740(8) 0.6710(7) 0.1161(5) 0.092(4) Uani 1 1 d D . .
C50 C 1.3166(5) 0.5399(7) 0.0556(6) 0.069(3) Uani 1 1 d . . .
H50 H 1.3029 0.4979 0.0834 0.083 Uiso 1 1 calc R . .
C51 C 1.3423(10) 0.6651(13) 0.0060(9) 0.138(6) Uani 1 1 d U . .
H51 H 1.3433 0.7217 -0.0018 0.165 Uiso 1 1 calc R . .
N1 N 0.6974(3) 0.5175(4) 0.2264(3) 0.0349(13) Uani 1 1 d . . .
N2 N 0.7054(3) 0.5168(4) 0.2987(3) 0.0346(13) Uani 1 1 d . . .
N3 N 0.6472(3) 0.4069(3) 0.2602(3) 0.0311(13) Uani 1 1 d . . .
N4 N 0.6820(3) -0.2984(4) 0.2997(3) 0.0315(13) Uani 1 1 d . . .
N5 N 0.6748(3) -0.2979(3) 0.2269(3) 0.0308(13) Uani 1 1 d . . .
N6 N 0.6223(3) -0.1900(3) 0.2610(3) 0.0315(13) Uani 1 1 d . . .
N7 N 0.8079(3) 0.5377(4) 0.4353(3) 0.0397(15) Uani 1 1 d . . .
N8 N 0.8441(4) 0.4712(4) 0.4147(3) 0.0486(17) Uani 1 1 d . . .
N9 N 0.8715(3) 0.4890(4) 0.5278(3) 0.0420(15) Uani 1 1 d . . .
N10 N 0.7869(3) 0.5448(4) 1.1046(3) 0.0396(15) Uani 1 1 d . . .
N11 N 0.7939(4) 0.4605(5) 1.1141(4) 0.063(2) Uani 1 1 d . . .
N12 N 0.8506(3) 0.4984(4) 1.0290(3) 0.0363(14) Uani 1 1 d . . .
N13 N 0.8263(3) 0.6461(4) 0.3046(3) 0.0353(13) Uani 1 1 d . . .
N14 N 0.8174(3) 0.6550(4) 0.2327(3) 0.0341(13) Uani 1 1 d . . .
N15 N 0.9180(3) 0.7043(4) 0.2751(3) 0.0358(14) Uani 1 1 d . . .
N16 N 1.3475(8) 0.5373(9) -0.0049(8) 0.135(5) Uani 1 1 d DU . .
N17 N 1.3679(8) 0.6112(9) -0.0326(7) 0.133(5) Uani 1 1 d DU . .
N18 N 1.3125(6) 0.6286(8) 0.0615(6) 0.100(3) Uani 1 1 d . . .
N19 N 0.7786(6) 0.8890(9) 0.3303(7) 0.107(4) Uani 1 1 d U . .
N20 N 0.4249(6) 0.2573(8) 0.4984(6) 0.096(4) Uani 1 1 d D A 1
N21 N 0.9532(4) 0.7124(5) 0.5276(4) 0.060(2) Uani 1 1 d . . .
N22 N 0.6909(11) 0.4143(12) 0.5379(10) 0.178(9) Uani 0.750(12) 1 d PDU B 1
N22B N 0.541(2) 0.464(4) 0.481(3) 0.28(3) Uani 0.250(12) 1 d PDU . 2
O1 O 0.7814(3) 0.7212(4) 0.4354(3) 0.0533(15) Uani 1 1 d . . .
O2 O 0.6648(3) 0.5995(4) 0.4266(3) 0.0589(16) Uani 1 1 d . . .
O3 O 0.6370(3) 0.5911(4) 0.0926(3) 0.0517(14) Uani 1 1 d . . .
O4 O 0.7419(3) 0.7194(3) 0.0940(3) 0.0470(13) Uani 1 1 d . . .
O5 O 0.8119(7) 0.8398(7) 0.2919(9) 0.182(6) Uani 1 1 d U . .
O6 O 0.7558(8) 0.9494(9) 0.2970(9) 0.176(5) Uani 1 1 d U . .
O7 O 0.7568(7) 0.8877(7) 0.3942(6) 0.153(5) Uani 1 1 d U . .
O8 O 0.4491(6) 0.2266(10) 0.4510(5) 0.153(5) Uani 1 1 d . A 1
O9 O 0.4543(10) 0.3052(12) 0.5397(9) 0.237(8) Uani 1 1 d DU A 1
O10 O 0.3741(6) 0.2388(9) 0.5167(6) 0.147(5) Uani 1 1 d . A 1
O11 O 0.9033(5) 0.7469(6) 0.5427(6) 0.117(4) Uani 1 1 d . . .
O12 O 0.9495(6) 0.6536(7) 0.4843(5) 0.119(3) Uani 1 1 d . . .
O13 O 1.0115(5) 0.7248(7) 0.5547(6) 0.130(4) Uani 1 1 d . . .
O14 O 0.6919(10) 0.4847(11) 0.5596(9) 0.190(8) Uani 0.750(12) 1 d PDU B 1
O15 O 0.7349(12) 0.3663(12) 0.5617(11) 0.222(9) Uani 0.750(12) 1 d PDU B 1
O16 O 0.6642(11) 0.4021(15) 0.4786(9) 0.227(10) Uani 0.750(12) 1 d PDU B 1
O17 O 0.8192(11) 0.8434(12) 0.1487(10) 0.036(7) Uani 0.244(18) 1 d PU C 1
O18 O 0.7494(9) 0.8814(8) 0.1575(9) 0.146(7) Uani 0.756(18) 1 d PU C 2
O14B O 0.584(4) 0.477(5) 0.445(4) 0.28(3) Uani 0.250(12) 1 d PDU B 2
O15B O 0.527(4) 0.395(4) 0.494(4) 0.28(3) Uani 0.250(12) 1 d PDU . 2
O16B O 0.512(5) 0.520(4) 0.504(7) 0.28(3) Uani 0.250(12) 1 d PDU . 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
N7 Zn1 O2 89.8(2) . .
N7 Zn1 N2 93.8(2) . .
O2 Zn1 N2 89.2(2) . .
N7 Zn1 N13 94.6(2) . .
O2 Zn1 N13 173.8(2) . .
N2 Zn1 N13 94.8(2) . .
N7 Zn1 N4 176.5(2) . 1_565
O2 Zn1 N4 88.5(2) . 1_565
N2 Zn1 N4 89.2(2) . 1_565
N13 Zn1 N4 86.9(2) . 1_565
N7 Zn1 O1 89.0(2) . .
O2 Zn1 O1 88.0(2) . .
N2 Zn1 O1 176.0(2) . .
N13 Zn1 O1 87.8(2) . .
N4 Zn1 O1 88.0(2) 1_565 .
N10 Zn2 O3 91.4(2) 1_554 .
N10 Zn2 N1 95.6(2) 1_554 .
O3 Zn2 N1 86.7(2) . .
N10 Zn2 N14 90.2(2) 1_554 .
O3 Zn2 N14 175.0(2) . .
N1 Zn2 N14 97.9(2) . .
N10 Zn2 O4 87.4(2) 1_554 .
O3 Zn2 O4 86.1(2) . .
N1 Zn2 O4 172.3(2) . .
N14 Zn2 O4 89.2(2) . .
N10 Zn2 N5 173.3(2) 1_554 1_565
O3 Zn2 N5 94.0(2) . 1_565
N1 Zn2 N5 88.8(2) . 1_565
N14 Zn2 N5 84.1(2) . 1_565
O4 Zn2 N5 88.9(2) . 1_565
N1 C1 N3 110.7(6) . .
N1 C1 H1 124.7 . .
N3 C1 H1 124.7 . .
N2 C2 N3 110.0(6) . .
N2 C2 H2 125.0 . .
N3 C2 H2 125.0 . .
C4 C3 C5 120.9(7) . .
C4 C3 N3 119.5(7) . .
C5 C3 N3 119.6(7) . .
C3 C4 C6 118.7(9) . .
C3 C4 H4 120.7 . .
C6 C4 H4 120.7 . .
C3 C5 C7 119.5(9) . .
C3 C5 H5 120.3 . .
C7 C5 H5 120.3 . .
C8 C6 C4 122.6(9) . .
C8 C6 H6 118.7 . .
C4 C6 H6 118.7 . .
C8 C7 C5 120.8(9) . .
C8 C7 H7 119.6 . .
C5 C7 H7 119.6 . .
C6 C8 C7 117.5(8) . .
C6 C8 C9 122.0(9) . .
C7 C8 C9 120.4(9) . .
C8 C9 C10 113.4(6) . .
C8 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C12 C10 C11 117.4(8) . .
C12 C10 C9 121.5(9) . .
C11 C10 C9 121.1(9) . .
C10 C11 C13 121.7(10) . .
C10 C11 H11 119.1 . .
C13 C11 H11 119.1 . .
C10 C12 C14 122.9(9) . .
C10 C12 H12 118.6 . .
C14 C12 H12 118.6 . .
C15 C13 C11 119.4(10) . .
C15 C13 H13 120.3 . .
C11 C13 H13 120.3 . .
C15 C14 C12 118.2(9) . .
C15 C14 H14 120.9 . .
C12 C14 H14 120.9 . .
C13 C15 C14 120.4(8) . .
C13 C15 N6 119.2(7) . .
C14 C15 N6 120.3(7) . .
N5 C16 N6 110.8(7) . .
N5 C16 H16 124.6 . .
N6 C16 H16 124.6 . .
N4 C17 N6 109.9(6) . .
N4 C17 H17 125.1 . .
N6 C17 H17 125.1 . .
N7 C18 N9 109.5(7) . .
N7 C18 H18 125.2 . .
N9 C18 H18 125.2 . .
N8 C19 N9 111.8(7) . .
N8 C19 H19 124.1 . .
N9 C19 H19 124.1 . .
C21 C20 C22 121.9(7) . .
C21 C20 N9 119.1(7) . .
C22 C20 N9 119.0(7) . .
C23 C21 C20 118.6(7) . .
C23 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C24 C22 C20 118.0(7) . .
C24 C22 H22 121.0 . .
C20 C22 H22 121.0 . .
C21 C23 C25 121.7(7) . .
C21 C23 H23 119.1 . .
C25 C23 H23 119.1 . .
C22 C24 C25 121.4(7) . .
C22 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C24 C25 C23 118.3(7) . .
C24 C25 C26 122.3(7) . .
C23 C25 C26 119.4(7) . .
C27 C26 C25 114.9(7) . .
C27 C26 H26A 108.5 . .
C25 C26 H26A 108.5 . .
C27 C26 H26B 108.5 . .
C25 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C29 C27 C28 118.1(7) . .
C29 C27 C26 121.5(8) . .
C28 C27 C26 120.4(9) . .
C27 C28 C30 120.1(9) . .
C27 C28 H28 119.9 . .
C30 C28 H28 119.9 . .
C27 C29 C31 122.7(8) . .
C27 C29 H29 118.7 . .
C31 C29 H29 118.7 . .
C32 C30 C28 120.4(8) . .
C32 C30 H30 119.8 . .
C28 C30 H30 119.8 . .
C32 C31 C29 118.7(9) . .
C32 C31 H31 120.7 . .
C29 C31 H31 120.7 . .
C30 C32 C31 119.9(7) . .
C30 C32 N12 119.8(7) . .
C31 C32 N12 120.2(7) . .
N10 C33 N12 111.4(7) . .
N10 C33 H33 124.3 . .
N12 C33 H33 124.3 . .
N11 C34 N12 112.9(8) . .
N11 C34 H34 123.6 . .
N12 C34 H34 123.6 . .
N13 C35 N15 111.8(7) . .
N13 C35 H35 124.1 . .
N15 C35 H35 124.1 . .
N14 C36 N15 110.6(7) . .
N14 C36 H36 124.7 . .
N15 C36 H36 124.7 . .
C38 C37 C39 120.6(8) . .
C38 C37 N15 120.5(7) . .
C39 C37 N15 118.9(8) . .
C40 C38 C37 120.1(9) . .
C40 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C37 C39 C41 118.5(9) . .
C37 C39 H39 120.7 . .
C41 C39 H39 120.7 . .
C38 C40 C42 120.6(9) . .
C38 C40 H40 119.7 . .
C42 C40 H40 119.7 . .
C42 C41 C39 121.7(10) . .
C42 C41 H41 119.1 . .
C39 C41 H41 119.1 . .
C41 C42 C40 118.2(8) . .
C41 C42 C43 121.4(10) . .
C40 C42 C43 120.4(10) . .
C42 C43 C44 111.3(7) . .
C42 C43 H43A 109.4 . .
C44 C43 H43A 109.4 . .
C42 C43 H43B 109.4 . .
C44 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C45 C44 C46 115.4(11) . .
C45 C44 C43 127.0(12) . .
C46 C44 C43 117.5(12) . .
C44 C45 C47 117.1(14) . .
C44 C45 H45 121.4 . .
C47 C45 H45 121.4 . .
C48 C46 C44 131.1(16) . .
C48 C46 H46 114.4 . .
C44 C46 H46 114.4 . .
C49 C47 C45 118.6(13) . .
C49 C47 H47 120.7 . .
C45 C47 H47 120.7 . .
C46 C48 C49 110.6(15) . .
C46 C48 H48 124.7 . .
C49 C48 H48 124.7 . .
C48 C49 C47 126.3(14) . .
C48 C49 N18 118.0(12) . .
C47 C49 N18 114.5(11) . .
N16 C50 N18 97.6(11) . .
N16 C50 H50 131.2 . .
N18 C50 H50 131.2 . .
N17 C51 N18 112.8(17) . .
N17 C51 H51 123.6 . .
N18 C51 H51 123.6 . .
C1 N1 N2 107.0(6) . .
C1 N1 Zn2 127.8(5) . .
N2 N1 Zn2 124.8(4) . .
C2 N2 N1 107.3(6) . .
C2 N2 Zn1 126.4(5) . .
N1 N2 Zn1 125.6(4) . .
C1 N3 C2 105.0(6) . .
C1 N3 C3 127.9(6) . .
C2 N3 C3 127.0(6) . .
C17 N4 N5 107.1(6) . .
C17 N4 Zn1 128.1(5) . 1_545
N5 N4 Zn1 124.4(4) . 1_545
C16 N5 N4 107.0(6) . .
C16 N5 Zn2 127.9(5) . 1_545
N4 N5 Zn2 124.6(4) . 1_545
C16 N6 C17 105.2(6) . .
C16 N6 C15 127.6(6) . .
C17 N6 C15 127.2(6) . .
C18 N7 N8 107.6(6) . .
C18 N7 Zn1 127.5(5) . .
N8 N7 Zn1 124.5(4) . .
C19 N8 N7 106.1(6) . .
C18 N9 C19 105.0(6) . .
C18 N9 C20 125.0(7) . .
C19 N9 C20 129.5(7) . .
C33 N10 N11 107.0(6) . .
C33 N10 Zn2 130.8(6) . 1_556
N11 N10 Zn2 122.1(5) . 1_556
C34 N11 N10 105.2(7) . .
C34 N12 C33 103.4(6) . .
C34 N12 C32 128.6(6) . .
C33 N12 C32 127.9(6) . .
C35 N13 N14 106.6(6) . .
C35 N13 Zn1 126.8(5) . .
N14 N13 Zn1 125.1(4) . .
C36 N14 N13 107.1(6) . .
C36 N14 Zn2 128.8(5) . .
N13 N14 Zn2 124.2(4) . .
C35 N15 C36 104.0(6) . .
C35 N15 C37 128.4(6) . .
C36 N15 C37 127.3(6) . .
C50 N16 N17 118.6(13) . .
C51 N17 N16 101.7(15) . .
C51 N18 C50 108.7(12) . .
C51 N18 C49 128.5(13) . .
C50 N18 C49 122.4(10) . .
O6 N19 O5 111.5(15) . .
O6 N19 O7 110.2(16) . .
O5 N19 O7 137.8(15) . .
O10 N20 O8 125.9(12) . .
O10 N20 O9 109.3(14) . .
O8 N20 O9 124.3(16) . .
O11 N21 O13 125.5(10) . .
O11 N21 O12 122.6(10) . .
O13 N21 O12 111.7(10) . .
O16 N22 O15 116.7(12) . .
O16 N22 O14 117.6(12) . .
O15 N22 O14 120.0(12) . .
O16B N22B O14B 149(10) 3_666 .
O16B N22B O15B 85(8) 3_666 .
O14B N22B O15B 119.9(11) . .
O16B N22B O16B 40(9) 3_666 .
O14B N22B O16B 120.0(11) . .
O15B N22B O16B 120.1(11) . .
N22B O15B O16B 46(6) . 3_666
O16B O16B N22B 73(10) 3_666 3_666
O16B O16B N22B 67(8) 3_666 .
N22B O16B N22B 140(9) 3_666 .
O16B O16B O15B 116(10) 3_666 3_666
N22B O16B O15B 48(4) 3_666 3_666
N22B O16B O15B 159(8) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.091(6) .
Zn1 O2 2.133(6) .
Zn1 N2 2.145(6) .
Zn1 N13 2.159(6) .
Zn1 N4 2.173(6) 1_565
Zn1 O1 2.215(6) .
Zn2 N10 2.118(6) 1_554
Zn2 O3 2.119(5) .
Zn2 N1 2.144(6) .
Zn2 N14 2.158(6) .
Zn2 O4 2.176(5) .
Zn2 N5 2.180(6) 1_565
C1 N1 1.312(9) .
C1 N3 1.351(9) .
C1 H1 0.9300 .
C2 N2 1.318(9) .
C2 N3 1.358(9) .
C2 H2 0.9300 .
C3 C4 1.368(11) .
C3 C5 1.376(11) .
C3 N3 1.454(9) .
C4 C6 1.387(12) .
C4 H4 0.9300 .
C5 C7 1.401(12) .
C5 H5 0.9300 .
C6 C8 1.383(13) .
C6 H6 0.9300 .
C7 C8 1.384(13) .
C7 H7 0.9300 .
C8 C9 1.509(11) .
C9 C10 1.515(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.356(13) .
C10 C11 1.362(15) .
C11 C13 1.394(13) .
C11 H11 0.9300 .
C12 C14 1.396(12) .
C12 H12 0.9300 .
C13 C15 1.363(12) .
C13 H13 0.9300 .
C14 C15 1.367(12) .
C14 H14 0.9300 .
C15 N6 1.443(8) .
C16 N5 1.303(9) .
C16 N6 1.346(9) .
C16 H16 0.9300 .
C17 N4 1.313(9) .
C17 N6 1.359(9) .
C17 H17 0.9300 .
C18 N7 1.314(9) .
C18 N9 1.346(10) .
C18 H18 0.9300 .
C19 N8 1.286(10) .
C19 N9 1.347(10) .
C19 H19 0.9300 .
C20 C21 1.380(11) .
C20 C22 1.396(10) .
C20 N9 1.462(9) .
C21 C23 1.372(10) .
C21 H21 0.9300 .
C22 C24 1.385(11) .
C22 H22 0.9300 .
C23 C25 1.394(10) .
C23 H23 0.9300 .
C24 C25 1.392(11) .
C24 H24 0.9300 .
C25 C26 1.518(11) .
C26 C27 1.499(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C29 1.344(13) .
C27 C28 1.394(13) .
C28 C30 1.394(12) .
C28 H28 0.9300 .
C29 C31 1.400(12) .
C29 H29 0.9300 .
C30 C32 1.368(11) .
C30 H30 0.9300 .
C31 C32 1.372(11) .
C31 H31 0.9300 .
C32 N12 1.436(9) .
C33 N10 1.300(9) .
C33 N12 1.345(10) .
C33 H33 0.9300 .
C34 N11 1.300(10) .
C34 N12 1.335(10) .
C34 H34 0.9300 .
C35 N13 1.296(9) .
C35 N15 1.346(9) .
C35 H35 0.9300 .
C36 N14 1.307(9) .
C36 N15 1.355(9) .
C36 H36 0.9300 .
C37 C38 1.379(12) .
C37 C39 1.387(12) .
C37 N15 1.443(9) .
C38 C40 1.378(11) .
C38 H38 0.9300 .
C39 C41 1.400(12) .
C39 H39 0.9300 .
C40 C42 1.406(14) .
C40 H40 0.9300 .
C41 C42 1.376(14) .
C41 H41 0.9300 .
C42 C43 1.503(11) .
C43 C44 1.532(13) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.335(16) .
C44 C46 1.405(17) .
C45 C47 1.429(9) .
C45 H45 0.9300 .
C46 C48 1.298(18) .
C46 H46 0.9300 .
C47 C49 1.379(9) .
C47 H47 0.9300 .
C48 C49 1.308(16) .
C48 H48 0.9300 .
C49 N18 1.540(17) .
C50 N16 1.387(17) .
C50 N18 1.445(15) .
C50 H50 0.9300 .
C51 N17 1.29(2) .
C51 N18 1.42(2) .
C51 H51 0.9300 .
N1 N2 1.374(8) .
N4 N5 1.383(8) .
N4 Zn1 2.173(6) 1_545
N5 Zn2 2.180(6) 1_545
N7 N8 1.382(9) .
N10 N11 1.383(9) .
N10 Zn2 2.118(6) 1_556
N13 N14 1.374(8) .
N16 N17 1.394(9) .
N19 O6 1.219(15) .
N19 O5 1.324(17) .
N19 O7 1.356(17) .
N20 O10 1.150(13) .
N20 O8 1.196(13) .
N20 O9 1.198(9) .
N21 O11 1.203(11) .
N21 O13 1.212(11) .
N21 O12 1.259(12) .
N22 O16 1.200(9) .
N22 O15 1.207(9) .
N22 O14 1.215(9) .
N22B O16B 1.15(11) 3_666
N22B O14B 1.196(9) .
N22B O15B 1.191(9) .
N22B O16B 1.193(9) .
O15B O16B 1.59(12) 3_666
O16B O16B 0.79(18) 3_666
O16B N22B 1.15(11) 3_666
O16B O15B 1.59(12) 3_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 C3 C4 C6 1.0(13) . .
N3 C3 C4 C6 -177.4(8) . .
C4 C3 C5 C7 -1.2(13) . .
N3 C3 C5 C7 177.2(7) . .
C3 C4 C6 C8 -0.3(15) . .
C3 C5 C7 C8 0.6(13) . .
C4 C6 C8 C7 -0.3(14) . .
C4 C6 C8 C9 177.9(8) . .
C5 C7 C8 C6 0.2(13) . .
C5 C7 C8 C9 -178.1(8) . .
C6 C8 C9 C10 81.1(12) . .
C7 C8 C9 C10 -100.7(11) . .
C8 C9 C10 C12 100.6(11) . .
C8 C9 C10 C11 -78.9(13) . .
C12 C10 C11 C13 0.3(18) . .
C9 C10 C11 C13 179.8(11) . .
C11 C10 C12 C14 -0.7(15) . .
C9 C10 C12 C14 179.8(9) . .
C10 C11 C13 C15 -1(2) . .
C10 C12 C14 C15 1.1(16) . .
C11 C13 C15 C14 1.0(18) . .
C11 C13 C15 N6 -179.4(10) . .
C12 C14 C15 C13 -1.3(15) . .
C12 C14 C15 N6 179.2(8) . .
C22 C20 C21 C23 -2.2(13) . .
N9 C20 C21 C23 177.4(7) . .
C21 C20 C22 C24 3.8(14) . .
N9 C20 C22 C24 -175.8(8) . .
C20 C21 C23 C25 -1.3(13) . .
C20 C22 C24 C25 -2.0(14) . .
C22 C24 C25 C23 -1.3(13) . .
C22 C24 C25 C26 -178.8(9) . .
C21 C23 C25 C24 3.0(12) . .
C21 C23 C25 C26 -179.5(9) . .
C24 C25 C26 C27 -7.8(14) . .
C23 C25 C26 C27 174.8(8) . .
C25 C26 C27 C29 82.6(11) . .
C25 C26 C27 C28 -97.5(11) . .
C29 C27 C28 C30 -0.7(13) . .
C26 C27 C28 C30 179.4(8) . .
C28 C27 C29 C31 2.3(14) . .
C26 C27 C29 C31 -177.8(8) . .
C27 C28 C30 C32 -1.4(14) . .
C27 C29 C31 C32 -1.8(15) . .
C28 C30 C32 C31 1.9(13) . .
C28 C30 C32 N12 -179.2(8) . .
C29 C31 C32 C30 -0.4(13) . .
C29 C31 C32 N12 -179.3(8) . .
C39 C37 C38 C40 -3.8(13) . .
N15 C37 C38 C40 173.2(8) . .
C38 C37 C39 C41 3.9(13) . .
N15 C37 C39 C41 -173.1(8) . .
C37 C38 C40 C42 0.6(13) . .
C37 C39 C41 C42 -1.0(14) . .
C39 C41 C42 C40 -2.1(14) . .
C39 C41 C42 C43 176.2(9) . .
C38 C40 C42 C41 2.3(13) . .
C38 C40 C42 C43 -176.0(8) . .
C41 C42 C43 C44 -72.5(13) . .
C40 C42 C43 C44 105.8(12) . .
C42 C43 C44 C45 -89.9(13) . .
C42 C43 C44 C46 89.6(13) . .
C46 C44 C45 C47 0.1(15) . .
C43 C44 C45 C47 179.6(10) . .
C45 C44 C46 C48 -8(2) . .
C43 C44 C46 C48 172.9(14) . .
C44 C45 C47 C49 1.7(19) . .
C44 C46 C48 C49 11(2) . .
C46 C48 C49 C47 -9(2) . .
C46 C48 C49 N18 -175.3(11) . .
C45 C47 C49 C48 3(2) . .
C45 C47 C49 N18 170.1(11) . .
N3 C1 N1 N2 -0.1(8) . .
N3 C1 N1 Zn2 -172.9(4) . .
N10 Zn2 N1 C1 -61.7(6) 1_554 .
O3 Zn2 N1 C1 29.4(6) . .
N14 Zn2 N1 C1 -152.6(6) . .
O4 Zn2 N1 C1 50.6(19) . .
N5 Zn2 N1 C1 123.5(6) 1_565 .
N10 Zn2 N1 N2 126.7(5) 1_554 .
O3 Zn2 N1 N2 -142.2(5) . .
N14 Zn2 N1 N2 35.8(5) . .
O4 Zn2 N1 N2 -121.0(15) . .
N5 Zn2 N1 N2 -48.1(5) 1_565 .
N3 C2 N2 N1 0.1(8) . .
N3 C2 N2 Zn1 171.5(4) . .
C1 N1 N2 C2 0.0(8) . .
Zn2 N1 N2 C2 173.1(5) . .
C1 N1 N2 Zn1 -171.4(5) . .
Zn2 N1 N2 Zn1 1.6(8) . .
N7 Zn1 N2 C2 54.5(6) . .
O2 Zn1 N2 C2 -35.2(6) . .
N13 Zn1 N2 C2 149.5(6) . .
N4 Zn1 N2 C2 -123.7(6) 1_565 .
O1 Zn1 N2 C2 -80(3) . .
N7 Zn1 N2 N1 -135.6(5) . .
O2 Zn1 N2 N1 134.6(5) . .
N13 Zn1 N2 N1 -40.7(5) . .
N4 Zn1 N2 N1 46.1(5) 1_565 .
O1 Zn1 N2 N1 90(3) . .
N1 C1 N3 C2 0.2(8) . .
N1 C1 N3 C3 176.9(6) . .
N2 C2 N3 C1 -0.2(8) . .
N2 C2 N3 C3 -176.9(6) . .
C4 C3 N3 C1 12.5(11) . .
C5 C3 N3 C1 -165.9(7) . .
C4 C3 N3 C2 -171.5(8) . .
C5 C3 N3 C2 10.1(11) . .
N6 C17 N4 N5 -0.5(7) . .
N6 C17 N4 Zn1 172.1(4) . 1_545
N6 C16 N5 N4 0.0(7) . .
N6 C16 N5 Zn2 -172.1(4) . 1_545
C17 N4 N5 C16 0.3(7) . .
Zn1 N4 N5 C16 -172.7(4) 1_545 .
C17 N4 N5 Zn2 172.7(4) . 1_545
Zn1 N4 N5 Zn2 -0.2(7) 1_545 1_545
N5 C16 N6 C17 -0.3(8) . .
N5 C16 N6 C15 177.3(6) . .
N4 C17 N6 C16 0.5(8) . .
N4 C17 N6 C15 -177.1(6) . .
C13 C15 N6 C16 -9.5(12) . .
C14 C15 N6 C16 170.1(8) . .
C13 C15 N6 C17 167.6(9) . .
C14 C15 N6 C17 -12.8(11) . .
N9 C18 N7 N8 -0.8(9) . .
N9 C18 N7 Zn1 -173.4(5) . .
O2 Zn1 N7 C18 -59.1(7) . .
N2 Zn1 N7 C18 -148.3(7) . .
N13 Zn1 N7 C18 116.6(7) . .
N4 Zn1 N7 C18 1(4) 1_565 .
O1 Zn1 N7 C18 28.9(7) . .
O2 Zn1 N7 N8 129.5(6) . .
N2 Zn1 N7 N8 40.3(6) . .
N13 Zn1 N7 N8 -54.9(6) . .
N4 Zn1 N7 N8 -171(4) 1_565 .
O1 Zn1 N7 N8 -142.6(6) . .
N9 C19 N8 N7 -0.2(10) . .
C18 N7 N8 C19 0.6(9) . .
Zn1 N7 N8 C19 173.5(6) . .
N7 C18 N9 C19 0.7(10) . .
N7 C18 N9 C20 173.1(7) . .
N8 C19 N9 C18 -0.3(10) . .
N8 C19 N9 C20 -172.3(8) . .
C21 C20 N9 C18 -117.3(9) . .
C22 C20 N9 C18 62.3(12) . .
C21 C20 N9 C19 53.3(12) . .
C22 C20 N9 C19 -127.2(10) . .
N12 C33 N10 N11 -0.8(10) . .
N12 C33 N10 Zn2 -178.0(5) . 1_556
N12 C34 N11 N10 -1.3(11) . .
C33 N10 N11 C34 1.3(10) . .
Zn2 N10 N11 C34 178.8(6) 1_556 .
N11 C34 N12 C33 0.9(11) . .
N11 C34 N12 C32 179.7(8) . .
N10 C33 N12 C34 0.0(9) . .
N10 C33 N12 C32 -178.8(7) . .
C30 C32 N12 C34 -161.3(9) . .
C31 C32 N12 C34 17.6(13) . .
C30 C32 N12 C33 17.2(12) . .
C31 C32 N12 C33 -163.9(8) . .
N15 C35 N13 N14 -0.5(8) . .
N15 C35 N13 Zn1 -166.8(5) . .
N7 Zn1 N13 C35 -55.0(7) . .
O2 Zn1 N13 C35 81(2) . .
N2 Zn1 N13 C35 -149.2(7) . .
N4 Zn1 N13 C35 121.9(7) 1_565 .
O1 Zn1 N13 C35 33.8(7) . .
N7 Zn1 N13 N14 141.0(6) . .
O2 Zn1 N13 N14 -83(2) . .
N2 Zn1 N13 N14 46.8(6) . .
N4 Zn1 N13 N14 -42.1(5) 1_565 .
O1 Zn1 N13 N14 -130.2(6) . .
N15 C36 N14 N13 -2.0(8) . .
N15 C36 N14 Zn2 178.8(5) . .
C35 N13 N14 C36 1.5(8) . .
Zn1 N13 N14 C36 168.1(5) . .
C35 N13 N14 Zn2 -179.3(5) . .
Zn1 N13 N14 Zn2 -12.6(8) . .
N10 Zn2 N14 C36 53.8(7) 1_554 .
O3 Zn2 N14 C36 -54(3) . .
N1 Zn2 N14 C36 149.5(7) . .
O4 Zn2 N14 C36 -33.5(7) . .
N5 Zn2 N14 C36 -122.5(7) 1_565 .
N10 Zn2 N14 N13 -125.2(5) 1_554 .
O3 Zn2 N14 N13 127(2) . .
N1 Zn2 N14 N13 -29.5(6) . .
O4 Zn2 N14 N13 147.4(5) . .
N5 Zn2 N14 N13 58.4(5) 1_565 .
N13 C35 N15 C36 -0.7(9) . .
N13 C35 N15 C37 -174.6(7) . .
N14 C36 N15 C35 1.7(8) . .
N14 C36 N15 C37 175.6(7) . .
C38 C37 N15 C35 19.6(12) . .
C39 C37 N15 C35 -163.4(8) . .
C38 C37 N15 C36 -152.9(8) . .
C39 C37 N15 C36 24.1(12) . .
N18 C50 N16 N17 5.5(16) . .
N18 C51 N17 N16 6(2) . .
C50 N16 N17 C51 -7(2) . .
N17 C51 N18 C50 -3(2) . .
N17 C51 N18 C49 -176.7(14) . .
N16 C50 N18 C51 -1.3(14) . .
N16 C50 N18 C49 172.7(11) . .
C48 C49 N18 C51 20(2) . .
C47 C49 N18 C51 -148.0(15) . .
C48 C49 N18 C50 -152.5(12) . .
C47 C49 N18 C50 39.2(17) . .
O14B N22B O15B O16B -160(12) . 3_666
O16B N22B O15B O16B 20(12) . 3_666
O14B N22B O16B O16B 148(19) . 3_666
O15B N22B O16B O16B -32(19) . 3_666
O16B N22B O16B N22B 0.000(13) 3_666 3_666
O14B N22B O16B N22B 148(19) . 3_666
O15B N22B O16B N22B -32(19) . 3_666
O16B N22B O16B O15B -105(33) 3_666 3_666
O14B N22B O16B O15B 43(19) . 3_666
O15B N22B O16B O15B -137(19) . 3_666
