#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:11:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179956 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025179.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_7025179
loop_
_publ_author_name
'Martínez Belmonte, Marta'
'Wezenberg, Sander J.'
'Haak, Robert M.'
'Anselmo, Daniele'
'Escudero-Adán, Eduardo C'
'Benet-Buchholz, Jordi'
'Kleij, Arjan W.'
_publ_section_title
;
 Self-assembly of Zn(salphen) complexes: steric regulation, stability
 studies and crystallographic analysis revealing an unexpected dimeric
 3,3'-t-Bu-substituted Zn(salphen) complex.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4541
_journal_page_last               4550
_journal_paper_doi               10.1039/b925560e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C70 H85 N7 O4 Zn2'
_chemical_formula_weight         1219.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.669(2)
_cell_angle_beta                 91.977(2)
_cell_angle_gamma                101.818(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4320(5)
_cell_length_b                   15.3730(5)
_cell_length_c                   17.8265(6)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.83
_cell_measurement_theta_min      2.43
_cell_volume                     3393.5(2)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64628
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         1.21
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         27120
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0442
_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)+(0.0668P)²+1.8460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                21585
_reflns_number_total             27120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925560e.txt
_cod_data_source_block           awk540_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.14067(10) 0.29723(10) 0.48797(9) 0.0184(2) Uani 1 1 d . A .
C2A C 0.24627(10) 0.29438(10) 0.47943(10) 0.0187(2) Uani 1 1 d . . .
C3A C 0.30945(11) 0.35447(10) 0.43591(10) 0.0207(3) Uani 1 1 d . . .
C4A C 0.26425(13) 0.32161(14) 0.34839(11) 0.0290(3) Uani 1 1 d . . .
H4A1 H 0.3071 0.3575 0.3201 0.043 Uiso 1 1 calc R . .
H4A2 H 0.1948 0.3320 0.3458 0.043 Uiso 1 1 calc R . .
H4A3 H 0.2620 0.2543 0.3235 0.043 Uiso 1 1 calc R . .
C5A C 0.31123(13) 0.45988(11) 0.47565(13) 0.0285(3) Uani 1 1 d . . .
H5A1 H 0.3434 0.4815 0.5306 0.043 Uiso 1 1 calc R . .
H5A2 H 0.2410 0.4688 0.4756 0.043 Uiso 1 1 calc R . .
H5A3 H 0.3504 0.4963 0.4459 0.043 Uiso 1 1 calc R . .
C6A C 0.42117(12) 0.34572(13) 0.43667(13) 0.0299(4) Uani 1 1 d . . .
H6A1 H 0.4522 0.3663 0.4919 0.045 Uiso 1 1 calc R . .
H6A2 H 0.4590 0.3854 0.4089 0.045 Uiso 1 1 calc R . .
H6A3 H 0.4237 0.2799 0.4098 0.045 Uiso 1 1 calc R . .
C7A C 0.28734(11) 0.23638(11) 0.51110(11) 0.0227(3) Uani 1 1 d . . .
H7A H 0.3574 0.2357 0.5062 0.027 Uiso 1 1 calc R . .
C8A C 0.23226(12) 0.17830(12) 0.55010(12) 0.0267(3) Uani 1 1 d . A .
C9A C 0.28428(16) 0.11590(17) 0.58237(16) 0.0421(5) Uani 1 1 d D . .
C10A C 0.3722(2) 0.1831(2) 0.6480(2) 0.0513(4) Uani 0.80 1 d PU A 1
H10A H 0.3429 0.2244 0.6911 0.077 Uiso 0.80 1 calc PR A 1
H10B H 0.4203 0.2215 0.6246 0.077 Uiso 0.80 1 calc PR A 1
H10C H 0.4084 0.1453 0.6693 0.077 Uiso 0.80 1 calc PR A 1
C11A C 0.3364(3) 0.0569(3) 0.5157(2) 0.0513(4) Uani 0.80 1 d PU A 1
H11A H 0.3725 0.0188 0.5365 0.077 Uiso 0.80 1 calc PR A 1
H11B H 0.3854 0.0990 0.4960 0.077 Uiso 0.80 1 calc PR A 1
H11C H 0.2846 0.0154 0.4721 0.077 Uiso 0.80 1 calc PR A 1
C12A C 0.2131(2) 0.0550(3) 0.6160(2) 0.0513(4) Uani 0.80 1 d PU A 1
H12A H 0.1568 0.0155 0.5753 0.077 Uiso 0.80 1 calc PR A 1
H12B H 0.1857 0.0945 0.6616 0.077 Uiso 0.80 1 calc PR A 1
H12C H 0.2497 0.0147 0.6335 0.077 Uiso 0.80 1 calc PR A 1
C10C C 0.2707(10) 0.1359(10) 0.6735(9) 0.0513(4) Uani 0.20 1 d PU A 2
H10D H 0.2983 0.0912 0.6921 0.077 Uiso 0.20 1 calc PR A 2
H10E H 0.1978 0.1284 0.6809 0.077 Uiso 0.20 1 calc PR A 2
H10F H 0.3074 0.2004 0.7042 0.077 Uiso 0.20 1 calc PR A 2
C11C C 0.3867(7) 0.0973(10) 0.5573(9) 0.0513(4) Uani 0.20 1 d PDU A 2
H11D H 0.4409 0.1534 0.5846 0.077 Uiso 0.20 1 calc PR A 2
H11E H 0.3859 0.0829 0.4995 0.077 Uiso 0.20 1 calc PR A 2
H11F H 0.3994 0.0438 0.5715 0.077 Uiso 0.20 1 calc PR A 2
C12C C 0.2102(7) 0.0162(5) 0.5598(9) 0.0513(4) Uani 0.20 1 d PDU A 2
H12D H 0.2017 -0.0143 0.5018 0.077 Uiso 0.20 1 calc PR A 2
H12E H 0.1435 0.0231 0.5784 0.077 Uiso 0.20 1 calc PR A 2
H12F H 0.2390 -0.0225 0.5850 0.077 Uiso 0.20 1 calc PR A 2
C13A C 0.13130(12) 0.18151(12) 0.55839(12) 0.0267(3) Uani 1 1 d . . .
H13A H 0.0923 0.1434 0.5846 0.032 Uiso 1 1 calc R A .
C14A C 0.08444(11) 0.24013(11) 0.52877(10) 0.0212(3) Uani 1 1 d . A .
C15A C -0.02340(11) 0.23041(11) 0.53652(10) 0.0214(3) Uani 1 1 d . . .
H15A H -0.0567 0.1815 0.5548 0.026 Uiso 1 1 calc R A .
C16A C -0.18561(10) 0.26403(10) 0.51813(9) 0.0169(2) Uani 1 1 d . . .
C17A C -0.24300(11) 0.21400(10) 0.56074(10) 0.0203(3) Uani 1 1 d . A .
H17A H -0.2099 0.1915 0.5962 0.024 Uiso 1 1 calc R . .
C18A C -0.34914(12) 0.19716(11) 0.55107(11) 0.0239(3) Uani 1 1 d . . .
H18A H -0.3887 0.1622 0.5795 0.029 Uiso 1 1 calc R A .
C19A C -0.39763(11) 0.23120(12) 0.50002(11) 0.0241(3) Uani 1 1 d . A .
H19A H -0.4702 0.2192 0.4938 0.029 Uiso 1 1 calc R . .
C20A C -0.34136(11) 0.28248(11) 0.45802(10) 0.0214(3) Uani 1 1 d . . .
H20A H -0.3751 0.3063 0.4239 0.026 Uiso 1 1 calc R A .
C21A C -0.23501(10) 0.29878(10) 0.46630(9) 0.0173(2) Uani 1 1 d . A .
C22A C -0.19666(11) 0.35014(10) 0.35675(10) 0.0201(3) Uani 1 1 d . A .
H22A H -0.2618 0.3127 0.3311 0.024 Uiso 1 1 calc R . .
C23A C -0.13358(11) 0.40165(10) 0.31357(10) 0.0201(3) Uani 1 1 d . A .
C24A C -0.16700(13) 0.38149(11) 0.23280(10) 0.0239(3) Uani 1 1 d . . .
H24A H -0.2279 0.3346 0.2100 0.029 Uiso 1 1 calc R . .
C25A C -0.11491(14) 0.42715(12) 0.18502(11) 0.0266(3) Uani 1 1 d . B .
C26A C -0.15256(17) 0.40476(14) 0.09778(12) 0.0363(4) Uani 1 1 d D . .
C27A C -0.1588(4) 0.4940(3) 0.0824(3) 0.0379(9) Uani 0.50 1 d P B 1
H27A H -0.0924 0.5390 0.0994 0.057 Uiso 0.50 1 calc PR B 1
H27B H -0.2112 0.5213 0.1124 0.057 Uiso 0.50 1 calc PR B 1
H27C H -0.1769 0.4800 0.0254 0.057 Uiso 0.50 1 calc PR B 1
C28A C -0.2491(3) 0.3296(3) 0.0684(3) 0.0415(10) Uani 0.50 1 d PD B 1
H28A H -0.2664 0.3173 0.0116 0.062 Uiso 0.50 1 calc PR B 1
H28B H -0.3048 0.3507 0.0980 0.062 Uiso 0.50 1 calc PR B 1
H28C H -0.2392 0.2717 0.0765 0.062 Uiso 0.50 1 calc PR B 1
C29A C -0.0665(4) 0.3655(4) 0.0467(3) 0.0487(12) Uani 0.50 1 d PD B 1
H29A H -0.0866 0.3524 -0.0099 0.073 Uiso 0.50 1 calc PR B 1
H29B H -0.0583 0.3073 0.0551 0.073 Uiso 0.50 1 calc PR B 1
H29C H -0.0016 0.4127 0.0634 0.073 Uiso 0.50 1 calc PR B 1
C27C C -0.1784(5) 0.2990(3) 0.0562(3) 0.0440(11) Uani 0.50 1 d P B 2
H27D H -0.2145 0.2841 0.0033 0.066 Uiso 0.50 1 calc PR B 2
H27E H -0.2221 0.2684 0.0877 0.066 Uiso 0.50 1 calc PR B 2
H27F H -0.1151 0.2761 0.0506 0.066 Uiso 0.50 1 calc PR B 2
C28C C -0.2612(4) 0.4315(4) 0.0953(3) 0.0560(14) Uani 0.50 1 d PDU B 2
H28D H -0.2525 0.4996 0.1209 0.084 Uiso 0.50 1 calc PR B 2
H28E H -0.3073 0.3982 0.1238 0.084 Uiso 0.50 1 calc PR B 2
H28F H -0.2903 0.4130 0.0399 0.084 Uiso 0.50 1 calc PR B 2
C29C C -0.0867(5) 0.4580(4) 0.0534(3) 0.0560(14) Uani 0.50 1 d PDU B 2
H29D H -0.1194 0.4411 -0.0009 0.084 Uiso 0.50 1 calc PR B 2
H29E H -0.0197 0.4420 0.0513 0.084 Uiso 0.50 1 calc PR B 2
H29F H -0.0779 0.5259 0.0807 0.084 Uiso 0.50 1 calc PR B 2
C30A C -0.02633(15) 0.49708(12) 0.22162(11) 0.0282(3) Uani 1 1 d . . .
H30A H 0.0103 0.5309 0.1911 0.034 Uiso 1 1 calc R B .
C31A C 0.00928(13) 0.51837(12) 0.30045(11) 0.0246(3) Uani 1 1 d . B .
H31A H 0.0695 0.5663 0.3228 0.029 Uiso 1 1 calc R . .
C35A C -0.04180(11) 0.47048(10) 0.34831(9) 0.0195(2) Uani 1 1 d . . .
N1A N -0.07808(9) 0.28357(9) 0.52029(8) 0.0175(2) Uani 1 1 d . A .
N2A N -0.17066(9) 0.35146(9) 0.42763(8) 0.0179(2) Uani 1 1 d . . .
O1A O 0.10068(8) 0.34898(8) 0.45581(8) 0.0218(2) Uani 1 1 d . . .
O2A O -0.00271(8) 0.48944(8) 0.42265(7) 0.01975(19) Uani 1 1 d . . .
Zn1A Zn -0.021459(12) 0.394263(11) 0.481718(11) 0.01674(4) Uani 1 1 d . . .
C1B C 0.16980(11) 0.26916(10) 0.06234(10) 0.0210(3) Uani 1 1 d . . .
C2B C 0.25029(12) 0.31524(11) 0.02743(11) 0.0230(3) Uani 1 1 d . . .
C3B C 0.27451(15) 0.26450(13) -0.05670(12) 0.0318(4) Uani 1 1 d . . .
C4B C 0.30491(19) 0.17220(15) -0.06040(16) 0.0429(5) Uani 1 1 d . . .
H4B1 H 0.3669 0.1865 -0.0240 0.064 Uiso 1 1 calc R . .
H4B2 H 0.3179 0.1396 -0.1149 0.064 Uiso 1 1 calc R . .
H4B3 H 0.2492 0.1317 -0.0447 0.064 Uiso 1 1 calc R . .
C5B C 0.36388(19) 0.32404(17) -0.08272(16) 0.0449(5) Uani 1 1 d . . .
H5B1 H 0.3484 0.3847 -0.0794 0.067 Uiso 1 1 calc R . .
H5B2 H 0.3740 0.2905 -0.1377 0.067 Uiso 1 1 calc R . .
H5B3 H 0.4263 0.3350 -0.0477 0.067 Uiso 1 1 calc R . .
C6B C 0.1812(2) 0.2427(2) -0.11770(15) 0.0485(6) Uani 1 1 d . . .
H6B1 H 0.1249 0.1981 -0.1069 0.073 Uiso 1 1 calc R . .
H6B2 H 0.1994 0.2149 -0.1715 0.073 Uiso 1 1 calc R . .
H6B3 H 0.1597 0.3011 -0.1135 0.073 Uiso 1 1 calc R . .
C7B C 0.30447(12) 0.40502(11) 0.07143(12) 0.0259(3) Uani 1 1 d . . .
H7B H 0.3574 0.4347 0.0477 0.031 Uiso 1 1 calc R . .
C8B C 0.28678(12) 0.45568(11) 0.14899(12) 0.0268(3) Uani 1 1 d . C .
C9B C 0.34989(15) 0.55595(13) 0.19300(15) 0.0387(5) Uani 1 1 d D . .
C10B C 0.4637(2) 0.5524(2) 0.1986(3) 0.0447(8) Uani 0.70 1 d P C 1
H10X H 0.5058 0.6165 0.2231 0.067 Uiso 0.70 1 calc PR C 1
H10Y H 0.4828 0.5245 0.1450 0.067 Uiso 0.70 1 calc PR C 1
H10Z H 0.4748 0.5139 0.2312 0.067 Uiso 0.70 1 calc PR C 1
C11B C 0.3161(3) 0.6034(2) 0.2678(2) 0.0525(9) Uani 0.70 1 d PU C 1
H11X H 0.2431 0.6015 0.2600 0.079 Uiso 0.70 1 calc PR C 1
H11Y H 0.3548 0.6691 0.2883 0.079 Uiso 0.70 1 calc PR C 1
H11Z H 0.3276 0.5718 0.3061 0.079 Uiso 0.70 1 calc PR C 1
C12B C 0.3438(3) 0.61826(19) 0.1365(2) 0.0405(7) Uani 0.70 1 d P C 1
H12X H 0.2723 0.6191 0.1247 0.061 Uiso 0.70 1 calc PR C 1
H12Y H 0.3721 0.5908 0.0866 0.061 Uiso 0.70 1 calc PR C 1
H12Z H 0.3834 0.6828 0.1636 0.061 Uiso 0.70 1 calc PR C 1
C10D C 0.2764(8) 0.6220(6) 0.2026(6) 0.054(2) Uani 0.30 1 d PU C 2
H10G H 0.3128 0.6865 0.2337 0.081 Uiso 0.30 1 calc PR C 2
H10H H 0.2192 0.6016 0.2303 0.081 Uiso 0.30 1 calc PR C 2
H10I H 0.2503 0.6201 0.1500 0.081 Uiso 0.30 1 calc PR C 2
C11D C 0.4567(6) 0.5808(9) 0.1712(8) 0.069(3) Uani 0.30 1 d PDU C 2
H11G H 0.4535 0.5841 0.1172 0.104 Uiso 0.30 1 calc PR C 2
H11H H 0.4932 0.5324 0.1733 0.104 Uiso 0.30 1 calc PR C 2
H11I H 0.4930 0.6420 0.2089 0.104 Uiso 0.30 1 calc PR C 2
C12D C 0.3706(6) 0.5655(5) 0.2837(3) 0.0449(19) Uani 0.30 1 d PD C 2
H12G H 0.4154 0.5242 0.2884 0.067 Uiso 0.30 1 calc PR C 2
H12H H 0.3056 0.5472 0.3041 0.067 Uiso 0.30 1 calc PR C 2
H12I H 0.4037 0.6310 0.3147 0.067 Uiso 0.30 1 calc PR C 2
C13B C 0.21148(12) 0.41056(11) 0.18266(11) 0.0259(3) Uani 1 1 d . . .
H13B H 0.1978 0.4425 0.2351 0.031 Uiso 1 1 calc R C .
C14B C 0.15355(11) 0.31800(10) 0.14178(10) 0.0210(3) Uani 1 1 d . C .
C15B C 0.07605(11) 0.28171(10) 0.18498(10) 0.0204(3) Uani 1 1 d . . .
H15B H 0.0668 0.3229 0.2355 0.024 Uiso 1 1 calc R C .
C16B C -0.06074(10) 0.16870(9) 0.20321(9) 0.0169(2) Uani 1 1 d . . .
C17B C -0.05216(12) 0.18681(11) 0.28481(10) 0.0217(3) Uani 1 1 d . C .
H17B H 0.0097 0.2231 0.3169 0.026 Uiso 1 1 calc R . .
C18B C -0.13536(13) 0.15116(12) 0.31905(10) 0.0240(3) Uani 1 1 d . . .
H18B H -0.1292 0.1612 0.3746 0.029 Uiso 1 1 calc R C .
C19B C -0.22743(12) 0.10102(12) 0.27301(10) 0.0241(3) Uani 1 1 d . C .
H19B H -0.2849 0.0804 0.2977 0.029 Uiso 1 1 calc R . .
C20B C -0.23565(11) 0.08101(11) 0.19123(10) 0.0219(3) Uani 1 1 d . . .
H20B H -0.2983 0.0460 0.1597 0.026 Uiso 1 1 calc R C .
C21B C -0.15155(10) 0.11249(10) 0.15561(9) 0.0174(2) Uani 1 1 d . . .
C22B C 0.22615(11) -0.06803(10) -0.02293(9) 0.0192(2) Uani 1 1 d . . .
H22B H 0.2893 -0.0756 -0.0435 0.023 Uiso 1 1 calc R . .
C23B C 0.22470(10) -0.03591(10) 0.06266(9) 0.0183(2) Uani 1 1 d . . .
C24B C 0.31249(11) -0.03658(11) 0.10819(10) 0.0201(3) Uani 1 1 d . . .
H24B H 0.3675 -0.0574 0.0813 0.024 Uiso 1 1 calc R . .
C25B C 0.32141(12) -0.00810(11) 0.19037(10) 0.0213(3) Uani 1 1 d . . .
C26B C 0.41293(12) -0.01478(12) 0.24044(11) 0.0251(3) Uani 1 1 d . . .
C27B C 0.49232(13) -0.05459(15) 0.18830(12) 0.0324(4) Uani 1 1 d . . .
H27X H 0.4608 -0.1183 0.1521 0.049 Uiso 1 1 calc R . .
H27Y H 0.5499 -0.0571 0.2222 0.049 Uiso 1 1 calc R . .
H27Z H 0.5171 -0.0139 0.1572 0.049 Uiso 1 1 calc R . .
C28B C 0.37486(15) -0.08056(17) 0.28758(14) 0.0373(4) Uani 1 1 d . . .
H28X H 0.3247 -0.0557 0.3220 0.056 Uiso 1 1 calc R . .
H28Y H 0.4328 -0.0844 0.3204 0.056 Uiso 1 1 calc R . .
H28Z H 0.3427 -0.1436 0.2505 0.056 Uiso 1 1 calc R . .
C29B C 0.46492(17) 0.08293(15) 0.29855(14) 0.0402(5) Uani 1 1 d . . .
H29X H 0.4944 0.1236 0.2686 0.060 Uiso 1 1 calc R . .
H29Y H 0.5193 0.0772 0.3335 0.060 Uiso 1 1 calc R . .
H29Z H 0.4143 0.1105 0.3308 0.060 Uiso 1 1 calc R . .
C30B C 0.24004(13) 0.02634(12) 0.22796(10) 0.0245(3) Uani 1 1 d . . .
H30B H 0.2449 0.0489 0.2845 0.029 Uiso 1 1 calc R . .
C31B C 0.15305(12) 0.02833(11) 0.18487(10) 0.0232(3) Uani 1 1 d . . .
H31B H 0.1002 0.0528 0.2125 0.028 Uiso 1 1 calc R . .
C32B C 0.14156(11) -0.00504(10) 0.10137(9) 0.0179(2) Uani 1 1 d . . .
N1B N 0.01818(9) 0.19743(8) 0.16023(8) 0.0178(2) Uani 1 1 d . C .
N2B N 0.14647(9) -0.08689(9) -0.07270(8) 0.0179(2) Uani 1 1 d . . .
O1B O 0.11534(10) 0.18611(8) 0.01974(8) 0.0266(2) Uani 1 1 d . C .
O2B O 0.05423(8) -0.00803(7) 0.06211(7) 0.01826(19) Uani 1 1 d . . .
Zn1B Zn 0.006976(12) 0.102371(11) 0.047406(10) 0.01574(4) Uani 1 1 d . . .
C1N C 0.6512(2) 0.4870(2) 0.29839(16) 0.0475(6) Uani 1 1 d . . .
C2N C 0.7234(2) 0.57520(18) 0.30419(17) 0.0508(6) Uani 1 1 d . . .
H2N1 H 0.7286 0.6204 0.3582 0.076 Uiso 1 1 calc R . .
H2N2 H 0.6990 0.6016 0.2657 0.076 Uiso 1 1 calc R . .
H2N3 H 0.7908 0.5625 0.2926 0.076 Uiso 1 1 calc R . .
N1N N 0.59557(19) 0.4180(2) 0.29449(17) 0.0602(6) Uani 1 1 d . . .
C1T C 0.4882(2) 0.1901(2) 0.1254(2) 0.0531(7) Uani 1 1 d . . .
C2T C 0.40735(18) 0.23194(17) 0.16287(16) 0.0426(5) Uani 1 1 d . . .
H2T1 H 0.3500 0.1821 0.1650 0.064 Uiso 1 1 calc R . .
H2T2 H 0.3840 0.2678 0.1319 0.064 Uiso 1 1 calc R . .
H2T3 H 0.4334 0.2743 0.2171 0.064 Uiso 1 1 calc R . .
N1T N 0.5504(2) 0.1554(2) 0.0956(2) 0.0766(8) Uani 1 1 d U . .
C1L C 0.0980(3) 0.7822(2) 0.1599(2) 0.0662(8) Uani 1 1 d U . .
H1L1 H 0.0412 0.7892 0.1280 0.099 Uiso 1 1 calc R . .
H1L2 H 0.0989 0.7152 0.1455 0.099 Uiso 1 1 calc R . .
H1L3 H 0.1627 0.8170 0.1497 0.099 Uiso 1 1 calc R . .
C2L C 0.0849(3) 0.8190(3) 0.2435(2) 0.0661(8) Uani 1 1 d U . .
N1L N 0.0785(3) 0.8561(3) 0.3128(3) 0.0993(11) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1A C1A C14A 123.61(13) . .
O1A C1A C2A 118.31(13) . .
C14A C1A C2A 118.03(12) . .
C7A C2A C1A 118.08(14) . .
C7A C2A C3A 122.17(13) . .
C1A C2A C3A 119.75(12) . .
C6A C3A C2A 111.95(13) . .
C6A C3A C4A 107.52(15) . .
C2A C3A C4A 109.72(12) . .
C6A C3A C5A 106.79(13) . .
C2A C3A C5A 111.15(14) . .
C4A C3A C5A 109.59(14) . .
C2A C7A C8A 124.50(14) . .
C13A C8A C7A 117.20(14) . .
C13A C8A C9A 122.21(16) . .
C7A C8A C9A 120.58(15) . .
C12A C9A C11C 123.4(5) . .
C12A C9A C8A 112.97(18) . .
C11C C9A C8A 120.8(5) . .
C12A C9A C11A 111.0(2) . .
C11C C9A C11A 36.0(6) . .
C8A C9A C11A 108.9(2) . .
C12A C9A C12C 37.6(6) . .
C11C C9A C12C 105.4(8) . .
C8A C9A C12C 108.4(4) . .
C11A C9A C12C 78.6(6) . .
C12A C9A C10A 110.2(3) . .
C11C C9A C10A 70.3(7) . .
C8A C9A C10A 107.19(19) . .
C11A C9A C10A 106.3(2) . .
C12C C9A C10A 140.0(5) . .
C12A C9A C10C 53.9(6) . .
C11C C9A C10C 116.1(7) . .
C8A C9A C10C 110.4(4) . .
C11A C9A C10C 140.7(4) . .
C12C C9A C10C 91.1(8) . .
C10A C9A C10C 59.5(6) . .
C8A C13A C14A 121.58(15) . .
C13A C14A C1A 120.58(13) . .
C13A C14A C15A 115.06(14) . .
C1A C14A C15A 124.11(12) . .
N1A C15A C14A 124.67(13) . .
C17A C16A N1A 125.55(12) . .
C17A C16A C21A 120.10(12) . .
N1A C16A C21A 114.34(12) . .
C18A C17A C16A 119.60(14) . .
C19A C18A C17A 120.26(14) . .
C20A C19A C18A 120.82(14) . .
C19A C20A C21A 119.54(14) . .
C20A C21A N2A 124.08(13) . .
C20A C21A C16A 119.67(13) . .
N2A C21A C16A 116.21(12) . .
N2A C22A C23A 124.64(13) . .
C24A C23A C35A 119.26(14) . .
C24A C23A C22A 117.06(14) . .
C35A C23A C22A 123.68(14) . .
C25A C24A C23A 122.95(15) . .
C24A C25A C30A 116.56(16) . .
C24A C25A C26A 122.22(16) . .
C30A C25A C26A 121.20(16) . .
C28A C26A C29C 129.5(3) . .
C28A C26A C27A 112.9(3) . .
C29C C26A C27A 49.6(3) . .
C28A C26A C27C 44.5(3) . .
C29C C26A C27C 113.4(3) . .
C27A C26A C27C 140.4(3) . .
C28A C26A C25A 114.4(2) . .
C29C C26A C25A 116.0(3) . .
C27A C26A C25A 109.8(2) . .
C27C C26A C25A 109.6(2) . .
C28A C26A C29A 106.3(3) . .
C29C C26A C29A 56.7(3) . .
C27A C26A C29A 105.9(3) . .
C27C C26A C29A 65.5(3) . .
C25A C26A C29A 106.9(2) . .
C28A C26A C28C 59.1(3) . .
C29C C26A C28C 106.3(4) . .
C27A C26A C28C 61.2(3) . .
C27C C26A C28C 103.1(3) . .
C25A C26A C28C 107.3(2) . .
C29A C26A C28C 145.8(3) . .
C31A C30A C25A 122.19(16) . .
C30A C31A C35A 121.32(15) . .
O2A C35A C31A 119.73(14) . .
O2A C35A C23A 122.60(13) . .
C31A C35A C23A 117.66(14) . .
C15A N1A C16A 122.86(12) . .
C15A N1A Zn1A 124.12(10) . .
C16A N1A Zn1A 112.60(9) . .
C22A N2A C21A 122.04(13) . .
C22A N2A Zn1A 124.18(10) . .
C21A N2A Zn1A 111.36(9) . .
C1A O1A Zn1A 126.77(11) . .
C35A O2A Zn1A 132.15(9) . 2_566
C35A O2A Zn1A 124.26(9) . .
Zn1A O2A Zn1A 97.25(5) 2_566 .
O1A Zn1A O2A 113.01(5) . 2_566
O1A Zn1A O2A 97.75(5) . .
O2A Zn1A O2A 82.75(5) 2_566 .
O1A Zn1A N1A 90.97(5) . .
O2A Zn1A N1A 106.38(5) 2_566 .
O2A Zn1A N1A 163.84(5) . .
O1A Zn1A N2A 133.34(5) . .
O2A Zn1A N2A 113.56(5) 2_566 .
O2A Zn1A N2A 85.29(5) . .
N1A Zn1A N2A 78.85(5) . .
O1A Zn1A Zn1A 110.38(3) . 2_566
O2A Zn1A Zn1A 41.95(3) 2_566 2_566
O2A Zn1A Zn1A 40.80(3) . 2_566
N1A Zn1A Zn1A 146.40(4) . 2_566
N2A Zn1A Zn1A 102.00(3) . 2_566
O1B C1B C14B 123.64(14) . .
O1B C1B C2B 118.76(15) . .
C14B C1B C2B 117.59(14) . .
C7B C2B C1B 118.50(16) . .
C7B C2B C3B 121.45(15) . .
C1B C2B C3B 120.05(14) . .
C2B C3B C5B 112.33(16) . .
C2B C3B C4B 110.42(16) . .
C5B C3B C4B 106.96(18) . .
C2B C3B C6B 110.36(18) . .
C5B C3B C6B 107.16(19) . .
C4B C3B C6B 109.49(19) . .
C2B C7B C8B 124.56(15) . .
C13B C8B C7B 116.67(15) . .
C13B C8B C9B 122.37(18) . .
C7B C8B C9B 120.96(16) . .
C11B C9B C11D 124.1(6) . .
C11B C9B C10D 56.0(5) . .
C11D C9B C10D 122.3(7) . .
C11B C9B C8B 115.0(2) . .
C11D C9B C8B 117.0(5) . .
C10D C9B C8B 106.8(4) . .
C11B C9B C10B 114.0(3) . .
C11D C9B C10B 29.1(5) . .
C10D C9B C10B 144.0(4) . .
C8B C9B C10B 108.1(2) . .
C11B C9B C12D 42.5(3) . .
C11D C9B C12D 101.9(6) . .
C10D C9B C12D 98.4(5) . .
C8B C9B C12D 107.4(3) . .
C10B C9B C12D 78.8(3) . .
C11B C9B C12B 107.4(3) . .
C11D C9B C12B 74.3(6) . .
C10D C9B C12B 57.2(4) . .
C8B C9B C12B 108.05(19) . .
C10B C9B C12B 103.4(2) . .
C12D C9B C12B 141.6(3) . .
C8B C13B C14B 122.11(17) . .
C13B C14B C1B 120.48(15) . .
C13B C14B C15B 115.07(15) . .
C1B C14B C15B 124.36(13) . .
N1B C15B C14B 125.07(15) . .
C17B C16B C21B 120.24(14) . .
C17B C16B N1B 125.24(13) . .
C21B C16B N1B 114.40(13) . .
C16B C17B C18B 119.10(14) . .
C19B C18B C17B 120.81(16) . .
C20B C19B C18B 120.21(15) . .
C19B C20B C21B 119.58(14) . .
C20B C21B C16B 119.83(14) . .
C20B C21B N2B 124.71(13) . 2
C16B C21B N2B 115.31(13) . 2
N2B C22B C23B 123.58(14) . .
C24B C23B C32B 119.87(14) . .
C24B C23B C22B 116.32(13) . .
C32B C23B C22B 123.82(12) . .
C25B C24B C23B 122.52(14) . .
C24B C25B C30B 116.81(13) . .
C24B C25B C26B 123.18(15) . .
C30B C25B C26B 119.99(15) . .
C29B C26B C27B 108.51(16) . .
C29B C26B C28B 109.26(17) . .
C27B C26B C28B 108.21(15) . .
C29B C26B C25B 110.05(14) . .
C27B C26B C25B 111.77(14) . .
C28B C26B C25B 108.99(14) . .
C31B C30B C25B 121.95(15) . .
C30B C31B C32B 121.31(15) . .
O2B C32B C31B 119.60(13) . .
O2B C32B C23B 122.98(13) . .
C31B C32B C23B 117.41(12) . .
C15B N1B C16B 121.99(13) . .
C15B N1B Zn1B 125.13(11) . .
C16B N1B Zn1B 111.55(9) . .
C22B N2B C21B 122.22(13) . 2
C22B N2B Zn1B 126.86(11) . 2
C21B N2B Zn1B 110.44(9) 2 2
C1B O1B Zn1B 130.28(11) . .
C32B O2B Zn1B 126.68(9) . .
C32B O2B Zn1B 125.76(9) . 2
Zn1B O2B Zn1B 96.15(4) . 2
O1B Zn1B O2B 111.61(5) . .
O1B Zn1B O2B 101.61(5) . 2
O2B Zn1B O2B 83.85(4) . 2
O1B Zn1B N1B 90.92(5) . .
O2B Zn1B N1B 104.99(5) . .
O2B Zn1B N1B 160.94(5) 2 .
O1B Zn1B N2B 141.96(5) . 2
O2B Zn1B N2B 106.37(5) . 2
O2B Zn1B N2B 84.12(5) 2 2
N1B Zn1B N2B 77.22(5) . 2
O1B Zn1B Zn1B 112.45(4) . 2
O2B Zn1B Zn1B 42.27(3) . 2
O2B Zn1B Zn1B 41.57(3) 2 2
N1B Zn1B Zn1B 144.30(4) . 2
N2B Zn1B Zn1B 96.82(3) 2 2
N1N C1N C2N 179.2(3) . .
N1T C1T C2T 178.7(3) . .
N1L C2L C1L 174.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.3023(17) .
C1A C14A 1.430(2) .
C1A C2A 1.4398(19) .
C2A C7A 1.386(2) .
C2A C3A 1.536(2) .
C3A C6A 1.534(2) .
C3A C4A 1.537(2) .
C3A C5A 1.542(2) .
C7A C8A 1.411(2) .
C8A C13A 1.378(2) .
C8A C9A 1.530(2) .
C9A C12A 1.477(4) .
C9A C11C 1.515(5) .
C9A C11A 1.533(4) .
C9A C12C 1.567(5) .
C9A C10A 1.569(5) .
C9A C10C 1.579(15) .
C13A C14A 1.415(2) .
C14A C15A 1.441(2) .
C15A N1A 1.2936(17) .
C16A C17A 1.391(2) .
C16A N1A 1.4103(18) .
C16A C21A 1.4135(19) .
C17A C18A 1.390(2) .
C18A C19A 1.389(2) .
C19A C20A 1.388(2) .
C20A C21A 1.3930(19) .
C21A N2A 1.4106(19) .
C22A N2A 1.2920(19) .
C22A C23A 1.448(2) .
C23A C24A 1.408(2) .
C23A C35A 1.420(2) .
C24A C25A 1.389(2) .
C25A C30A 1.404(3) .
C25A C26A 1.525(3) .
C26A C28A 1.497(4) .
C26A C29C 1.498(4) .
C26A C27A 1.500(4) .
C26A C27C 1.514(5) .
C26A C29A 1.592(4) .
C26A C28C 1.597(4) .
C30A C31A 1.381(2) .
C31A C35A 1.406(2) .
C35A O2A 1.3263(19) .
N1A Zn1A 2.0499(12) .
N2A Zn1A 2.0735(12) .
O1A Zn1A 1.9246(11) .
O2A Zn1A 1.9952(12) 2_566
O2A Zn1A 2.0412(11) .
Zn1A O2A 1.9953(12) 2_566
Zn1A Zn1A 3.0292(3) 2_566
C1B O1B 1.3039(18) .
C1B C14B 1.423(2) .
C1B C2B 1.440(2) .
C2B C7B 1.381(2) .
C2B C3B 1.534(3) .
C3B C5B 1.534(3) .
C3B C4B 1.537(3) .
C3B C6B 1.539(3) .
C7B C8B 1.408(3) .
C8B C13B 1.373(2) .
C8B C9B 1.535(2) .
C9B C11B 1.439(4) .
C9B C11D 1.505(5) .
C9B C10D 1.531(10) .
C9B C10B 1.542(4) .
C9B C12D 1.585(5) .
C9B C12B 1.608(4) .
C13B C14B 1.416(2) .
C14B C15B 1.442(2) .
C15B N1B 1.2943(18) .
C16B C17B 1.387(2) .
C16B C21B 1.4078(19) .
C16B N1B 1.4096(19) .
C17B C18B 1.390(2) .
C18B C19B 1.390(2) .
C19B C20B 1.386(2) .
C20B C21B 1.391(2) .
C21B N2B 1.411(2) 2
C22B N2B 1.2882(18) .
C22B C23B 1.448(2) .
C23B C24B 1.4118(19) .
C23B C32B 1.417(2) .
C24B C25B 1.381(2) .
C25B C30B 1.409(2) .
C25B C26B 1.534(2) .
C26B C29B 1.530(3) .
C26B C27B 1.532(3) .
C26B C28B 1.534(3) .
C30B C31B 1.387(2) .
C31B C32B 1.402(2) .
C32B O2B 1.3299(16) .
N1B Zn1B 2.0520(13) .
N2B C21B 1.411(2) 2
N2B Zn1B 2.1071(12) 2
O1B Zn1B 1.9255(12) .
O2B Zn1B 2.0166(10) .
O2B Zn1B 2.0442(11) 2
Zn1B O2B 2.0442(11) 2
Zn1B N2B 2.1071(12) 2
Zn1B Zn1B 3.0215(3) 2
C1N N1N 1.147(4) .
C1N C2N 1.467(4) .
C1T N1T 1.139(4) .
C1T C2T 1.449(3) .
C1L C2L 1.445(5) .
C2L N1L 1.198(5) .
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
O1A C1A C2A C7A -177.55(15) . .
C14A C1A C2A C7A 0.1(2) . .
O1A C1A C2A C3A 2.2(2) . .
C14A C1A C2A C3A 179.90(14) . .
C7A C2A C3A C6A -3.1(2) . .
C1A C2A C3A C6A 177.10(15) . .
C7A C2A C3A C4A 116.18(17) . .
C1A C2A C3A C4A -63.60(18) . .
C7A C2A C3A C5A -122.44(17) . .
C1A C2A C3A C5A 57.77(19) . .
C1A C2A C7A C8A 1.2(3) . .
C3A C2A C7A C8A -178.60(16) . .
C2A C7A C8A C13A -1.4(3) . .
C2A C7A C8A C9A 179.38(19) . .
C13A C8A C9A C12A 5.0(4) . .
C7A C8A C9A C12A -175.8(2) . .
C13A C8A C9A C11C 166.6(8) . .
C7A C8A C9A C11C -14.3(8) . .
C13A C8A C9A C11A 128.8(2) . .
C7A C8A C9A C11A -52.0(3) . .
C13A C8A C9A C12C 44.9(7) . .
C7A C8A C9A C12C -135.9(7) . .
C13A C8A C9A C10A -116.5(2) . .
C7A C8A C9A C10A 62.6(3) . .
C13A C8A C9A C10C -53.4(6) . .
C7A C8A C9A C10C 125.8(6) . .
C7A C8A C13A C14A 0.3(3) . .
C9A C8A C13A C14A 179.5(2) . .
C8A C13A C14A C1A 0.9(3) . .
C8A C13A C14A C15A 175.44(18) . .
O1A C1A C14A C13A 176.40(17) . .
C2A C1A C14A C13A -1.1(2) . .
O1A C1A C14A C15A 2.4(3) . .
C2A C1A C14A C15A -175.12(16) . .
C13A C14A C15A N1A 173.05(17) . .
C1A C14A C15A N1A -12.7(3) . .
N1A C16A C17A C18A -177.93(15) . .
C21A C16A C17A C18A 1.0(2) . .
C16A C17A C18A C19A -0.9(3) . .
C17A C18A C19A C20A -0.1(3) . .
C18A C19A C20A C21A 1.0(3) . .
C19A C20A C21A N2A -178.71(15) . .
C19A C20A C21A C16A -0.8(2) . .
C17A C16A C21A C20A -0.1(2) . .
N1A C16A C21A C20A 178.91(14) . .
C17A C16A C21A N2A 177.89(14) . .
N1A C16A C21A N2A -3.06(19) . .
N2A C22A C23A C24A 170.87(15) . .
N2A C22A C23A C35A -9.5(2) . .
C35A C23A C24A C25A -1.0(2) . .
C22A C23A C24A C25A 178.62(15) . .
C23A C24A C25A C30A -1.1(3) . .
C23A C24A C25A C26A -179.67(16) . .
C24A C25A C26A C28A -0.4(3) . .
C30A C25A C26A C28A -178.9(3) . .
C24A C25A C26A C29C -178.4(3) . .
C30A C25A C26A C29C 3.0(4) . .
C24A C25A C26A C27A 127.8(3) . .
C30A C25A C26A C27A -50.8(3) . .
C24A C25A C26A C27C -48.4(3) . .
C30A C25A C26A C27C 133.1(3) . .
C24A C25A C26A C29A -117.8(3) . .
C30A C25A C26A C29A 63.6(3) . .
C24A C25A C26A C28C 62.9(3) . .
C30A C25A C26A C28C -115.6(3) . .
C24A C25A C30A C31A 1.5(3) . .
C26A C25A C30A C31A -179.84(17) . .
C25A C30A C31A C35A 0.1(3) . .
C30A C31A C35A O2A 176.65(15) . .
C30A C31A C35A C23A -2.2(2) . .
C24A C23A C35A O2A -176.21(14) . .
C22A C23A C35A O2A 4.2(2) . .
C24A C23A C35A C31A 2.7(2) . .
C22A C23A C35A C31A -176.98(14) . .
C14A C15A N1A C16A 171.04(16) . .
C14A C15A N1A Zn1A -1.0(2) . .
C17A C16A N1A C15A 27.1(2) . .
C21A C16A N1A C15A -151.92(15) . .
C17A C16A N1A Zn1A -160.07(13) . .
C21A C16A N1A Zn1A 20.94(16) . .
C23A C22A N2A C21A -179.20(14) . .
C23A C22A N2A Zn1A -18.4(2) . .
C20A C21A N2A C22A -35.0(2) . .
C16A C21A N2A C22A 147.07(15) . .
C20A C21A N2A Zn1A 162.01(13) . .
C16A C21A N2A Zn1A -15.93(16) . .
C14A C1A O1A Zn1A 21.4(2) . .
C2A C1A O1A Zn1A -161.11(11) . .
C31A C35A O2A Zn1A 64.63(19) . 2_566
C23A C35A O2A Zn1A -116.53(14) . 2_566
C31A C35A O2A Zn1A -150.01(12) . .
C23A C35A O2A Zn1A 28.83(19) . .
C1A O1A Zn1A O2A 82.15(13) . 2_566
C1A O1A Zn1A O2A 167.52(13) . .
C1A O1A Zn1A N1A -26.13(13) . .
C1A O1A Zn1A N2A -101.65(14) . .
C1A O1A Zn1A Zn1A 127.38(12) . 2_566
C35A O2A Zn1A O1A 92.78(12) . .
Zn1A O2A Zn1A O1A -112.35(5) 2_566 .
C35A O2A Zn1A O2A -154.86(14) . 2_566
Zn1A O2A Zn1A O2A 0.0 2_566 2_566
C35A O2A Zn1A N1A -29.3(2) . .
Zn1A O2A Zn1A N1A 125.60(17) 2_566 .
C35A O2A Zn1A N2A -40.36(12) . .
Zn1A O2A Zn1A N2A 114.51(5) 2_566 .
C35A O2A Zn1A Zn1A -154.86(14) . 2_566
C15A N1A Zn1A O1A 15.89(14) . .
C16A N1A Zn1A O1A -156.87(11) . .
C15A N1A Zn1A O2A -98.47(13) . 2_566
C16A N1A Zn1A O2A 88.77(11) . 2_566
C15A N1A Zn1A O2A 138.75(17) . .
C16A N1A Zn1A O2A -34.0(2) . .
C15A N1A Zn1A N2A 150.02(14) . .
C16A N1A Zn1A N2A -22.74(10) . .
C15A N1A Zn1A Zn1A -115.03(13) . 2_566
C16A N1A Zn1A Zn1A 72.21(12) . 2_566
C22A N2A Zn1A O1A -61.16(14) . .
C21A N2A Zn1A O1A 101.41(11) . .
C22A N2A Zn1A O2A 115.03(12) . 2_566
C21A N2A Zn1A O2A -82.41(10) . 2_566
C22A N2A Zn1A O2A 35.06(12) . .
C21A N2A Zn1A O2A -162.38(10) . .
C22A N2A Zn1A N1A -141.82(13) . .
C21A N2A Zn1A N1A 20.75(10) . .
C22A N2A Zn1A Zn1A 72.49(12) . 2_566
C21A N2A Zn1A Zn1A -124.95(9) . 2_566
O1B C1B C2B C7B 176.94(15) . .
C14B C1B C2B C7B -2.3(2) . .
O1B C1B C2B C3B -3.3(2) . .
C14B C1B C2B C3B 177.42(15) . .
C7B C2B C3B C5B 0.9(3) . .
C1B C2B C3B C5B -178.80(18) . .
C7B C2B C3B C4B 120.24(19) . .
C1B C2B C3B C4B -59.5(2) . .
C7B C2B C3B C6B -118.57(19) . .
C1B C2B C3B C6B 61.7(2) . .
C1B C2B C7B C8B 0.0(3) . .
C3B C2B C7B C8B -179.73(17) . .
C2B C7B C8B C13B 1.4(3) . .
C2B C7B C8B C9B -179.08(17) . .
C13B C8B C9B C11B -7.3(4) . .
C7B C8B C9B C11B 173.2(3) . .
C13B C8B C9B C11D 151.5(6) . .
C7B C8B C9B C11D -28.0(7) . .
C13B C8B C9B C10D -67.1(5) . .
C7B C8B C9B C10D 113.5(5) . .
C13B C8B C9B C10B 121.4(2) . .
C7B C8B C9B C10B -58.1(3) . .
C13B C8B C9B C12D 37.7(4) . .
C7B C8B C9B C12D -141.7(4) . .
C13B C8B C9B C12B -127.3(2) . .
C7B C8B C9B C12B 53.2(3) . .
C7B C8B C13B C14B -0.4(3) . .
C9B C8B C13B C14B -179.95(17) . .
C8B C13B C14B C1B -1.9(3) . .
C8B C13B C14B C15B -178.75(16) . .
O1B C1B C14B C13B -175.98(15) . .
C2B C1B C14B C13B 3.3(2) . .
O1B C1B C14B C15B 0.6(2) . .
C2B C1B C14B C15B 179.79(14) . .
C13B C14B C15B N1B -176.51(15) . .
C1B C14B C15B N1B 6.8(3) . .
C21B C16B C17B C18B -1.9(2) . .
N1B C16B C17B C18B -177.66(14) . .
C16B C17B C18B C19B -2.4(2) . .
C17B C18B C19B C20B 3.9(3) . .
C18B C19B C20B C21B -0.8(2) . .
C19B C20B C21B C16B -3.5(2) . .
C19B C20B C21B N2B 171.75(14) . 2
C17B C16B C21B C20B 4.9(2) . .
N1B C16B C21B C20B -178.93(13) . .
C17B C16B C21B N2B -170.76(13) . 2
N1B C16B C21B N2B 5.40(18) . 2
N2B C22B C23B C24B 167.67(14) . .
N2B C22B C23B C32B -12.2(2) . .
C32B C23B C24B C25B 0.1(2) . .
C22B C23B C24B C25B -179.80(14) . .
C23B C24B C25B C30B -2.9(2) . .
C23B C24B C25B C26B 175.64(14) . .
C24B C25B C26B C29B 121.72(19) . .
C30B C25B C26B C29B -59.8(2) . .
C24B C25B C26B C27B 1.1(2) . .
C30B C25B C26B C27B 179.54(16) . .
C24B C25B C26B C28B -118.47(19) . .
C30B C25B C26B C28B 60.0(2) . .
C24B C25B C30B C31B 2.5(2) . .
C26B C25B C30B C31B -176.07(16) . .
C25B C30B C31B C32B 0.7(3) . .
C30B C31B C32B O2B 175.39(15) . .
C30B C31B C32B C23B -3.5(2) . .
C24B C23B C32B O2B -175.75(13) . .
C22B C23B C32B O2B 4.1(2) . .
C24B C23B C32B C31B 3.1(2) . .
C22B C23B C32B C31B -177.03(14) . .
C14B C15B N1B C16B -175.66(14) . .
C14B C15B N1B Zn1B -10.0(2) . .
C17B C16B N1B C15B -44.8(2) . .
C21B C16B N1B C15B 139.28(14) . .
C17B C16B N1B Zn1B 147.77(12) . .
C21B C16B N1B Zn1B -28.16(14) . .
C23B C22B N2B C21B 176.02(13) . 2
C23B C22B N2B Zn1B -12.7(2) . 2
C14B C1B O1B Zn1B -3.6(2) . .
C2B C1B O1B Zn1B 177.19(11) . .
C31B C32B O2B Zn1B 75.37(17) . .
C23B C32B O2B Zn1B -105.81(15) . .
C31B C32B O2B Zn1B -150.11(12) . 2
C23B C32B O2B Zn1B 28.71(19) . 2
C1B O1B Zn1B O2B -105.77(14) . .
C1B O1B Zn1B O2B 166.31(14) . 2
C1B O1B Zn1B N1B 0.77(15) . .
C1B O1B Zn1B N2B 70.99(18) . 2
C1B O1B Zn1B Zn1B -151.54(13) . 2
C32B O2B Zn1B O1B 44.34(14) . .
Zn1B O2B Zn1B O1B -100.07(5) 2 .
C32B O2B Zn1B O2B 144.41(15) . 2
Zn1B O2B Zn1B O2B 0.0 2 2
C32B O2B Zn1B N1B -52.79(13) . .
Zn1B O2B Zn1B N1B 162.80(5) 2 .
C32B O2B Zn1B N2B -133.58(12) . 2
Zn1B O2B Zn1B N2B 82.00(5) 2 2
C32B O2B Zn1B Zn1B 144.41(14) . 2
C15B N1B Zn1B O1B 5.86(13) . .
C16B N1B Zn1B O1B 172.83(10) . .
C15B N1B Zn1B O2B 118.54(12) . .
C16B N1B Zn1B O2B -74.49(10) . .
C15B N1B Zn1B O2B -125.65(15) . 2
C16B N1B Zn1B O2B 41.32(19) . 2
C15B N1B Zn1B N2B -137.66(13) . 2
C16B N1B Zn1B N2B 29.31(9) . 2
C15B N1B Zn1B Zn1B 138.47(10) . 2
C16B N1B Zn1B Zn1B -54.56(12) . 2
