#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/31/7003140.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_7003140
loop_
_publ_author_name
'Hill, Matthew R.'
'Jensen, Paul'
'Russell, Jennifer J.'
'Lamb, Robert N.'
_publ_section_title
;
 Synthesis and properties of Zn--Mg heterobimetallic carbamates.
 Crystal structures of the first reported single source precursors for
 ZnxMg1−xO thin films
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2751
_journal_page_last               2758
_journal_paper_doi               10.1039/b712952a
_journal_year                    2008
_chemical_formula_moiety         'C42 H84 N6 O13 Zn4, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H90 N8 O13 Zn4'
_chemical_formula_weight         1224.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 99.462(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.355(1)
_cell_length_b                   35.946(2)
_cell_length_c                   24.160(2)
_cell_measurement_reflns_used    9586
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8717
_cell_measurement_theta_min      2.2987
_cell_volume                     12297.1(15)
_computing_cell_refinement       'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.054 (Bruker-AXS, 1998)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics
;
X-Seed (Barbour, 2001), SHELXTL Ver. 6.14 (Bruker-AXS, 2003)
;
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            123302
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0.96
_diffrn_standards_number         666
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         29673
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0367
_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)+(0.0325P)²+11.5861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                20574
_reflns_number_total             29673
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b712952a.txt
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7003140
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 0.01046(2) 0.115641(9) 0.336903(14) 0.02428(7) Uani 1 1 d D . .
Zn2 Zn 0.23624(2) 0.119940(8) 0.348108(13) 0.02001(7) Uani 1 1 d . . .
Zn3 Zn 0.10838(2) 0.186314(8) 0.291446(13) 0.02023(7) Uani 1 1 d . . .
Zn4 Zn 0.12872(2) 0.170851(9) 0.420922(13) 0.02155(7) Uani 1 1 d D A .
Zn5 Zn 0.37821(2) 0.333533(8) 0.263022(12) 0.01751(7) Uani 1 1 d . . .
Zn6 Zn 0.25337(2) 0.406087(8) 0.248414(12) 0.01859(7) Uani 1 1 d . . .
Zn7 Zn 0.38091(2) 0.389356(8) 0.366009(12) 0.01823(7) Uani 1 1 d . . .
Zn8 Zn 0.47566(2) 0.411569(8) 0.259468(12) 0.01931(7) Uani 1 1 d . . .
O1 O 0.12058(12) 0.14746(5) 0.34798(7) 0.0201(4) Uani 1 1 d . A .
O2 O 0.05040(15) 0.06398(5) 0.34803(9) 0.0348(5) Uani 1 1 d . A .
O3 O 0.20388(15) 0.06736(5) 0.33891(9) 0.0332(5) Uani 1 1 d . A .
O4 O -0.06279(15) 0.12260(6) 0.26287(9) 0.0429(6) Uani 1 1 d . A .
O5 O 0.00117(14) 0.17470(6) 0.23337(8) 0.0325(5) Uani 1 1 d . A .
O8 O 0.29947(14) 0.13415(5) 0.28631(8) 0.0259(4) Uani 1 1 d . A .
O9 O 0.21690(14) 0.18497(6) 0.25316(8) 0.0295(5) Uani 1 1 d . A .
O10 O 0.32522(13) 0.12722(6) 0.41755(8) 0.0274(4) Uani 1 1 d . A .
O11 O 0.22097(13) 0.14436(6) 0.47306(8) 0.0285(5) Uani 1 1 d . . .
O12 O 0.09467(15) 0.23472(5) 0.32441(8) 0.0300(5) Uani 1 1 d . A .
O13 O 0.16048(15) 0.22272(5) 0.41395(8) 0.0332(5) Uani 1 1 d . . .
O14 O 0.37247(12) 0.38536(5) 0.28514(7) 0.0174(4) Uani 1 1 d . . .
O15 O 0.27349(13) 0.32001(5) 0.20574(7) 0.0227(4) Uani 1 1 d . . .
O16 O 0.18289(13) 0.37177(5) 0.19577(8) 0.0246(4) Uani 1 1 d . . .
O17 O 0.39132(14) 0.30207(5) 0.32856(8) 0.0249(4) Uani 1 1 d . . .
O18 O 0.41768(14) 0.34189(5) 0.40155(8) 0.0263(4) Uani 1 1 d . . .
O19 O 0.49695(13) 0.32392(5) 0.23646(8) 0.0285(4) Uani 1 1 d . . .
O20 O 0.55721(13) 0.38032(5) 0.22236(8) 0.0265(4) Uani 1 1 d . . .
O21 O 0.17803(13) 0.41933(6) 0.30459(8) 0.0297(5) Uani 1 1 d . . .
O22 O 0.26757(13) 0.41002(5) 0.38904(8) 0.0259(4) Uani 1 1 d . . .
O23 O 0.27171(14) 0.45158(5) 0.20809(8) 0.0279(4) Uani 1 1 d . B .
O24 O 0.42906(14) 0.45237(5) 0.21050(8) 0.0284(4) Uani 1 1 d . B .
O25 O 0.48443(13) 0.42264(5) 0.39784(8) 0.0266(4) Uani 1 1 d . . .
O26 O 0.55530(14) 0.43407(6) 0.32311(8) 0.0296(5) Uani 1 1 d . . .
N1 N 0.14158(19) 0.01283(7) 0.36016(12) 0.0363(6) Uani 1 1 d . A .
N2 N -0.11375(17) 0.14468(7) 0.17634(10) 0.0283(5) Uani 1 1 d . A .
N4 N 0.34443(16) 0.16778(6) 0.21687(9) 0.0249(5) Uani 1 1 d . A .
N5 N 0.37093(16) 0.13108(7) 0.51131(9) 0.0249(5) Uani 1 1 d . . .
N6 N 0.10846(17) 0.28034(6) 0.38912(9) 0.0250(5) Uani 1 1 d . . .
N7 N 0.13517(16) 0.32055(6) 0.14613(9) 0.0238(5) Uani 1 1 d . . .
N8 N 0.45759(17) 0.28124(6) 0.41330(9) 0.0247(5) Uani 1 1 d . . .
N9 N 0.63243(16) 0.32858(7) 0.20145(10) 0.0276(5) Uani 1 1 d . . .
N10 N 0.11912(16) 0.43323(7) 0.38203(10) 0.0280(5) Uani 1 1 d . . .
N12 N 0.61754(16) 0.45720(7) 0.40694(10) 0.0265(5) Uani 1 1 d . . .
N13 N 0.1045(4) 0.04176(15) 0.11140(18) 0.1031(16) Uani 1 1 d . . .
N14 N 0.5587(3) 0.34799(14) 0.5908(2) 0.0901(14) Uani 1 1 d . . .
N15 N 0.8189(3) 0.34017(16) 0.4174(2) 0.1135(18) Uani 1 1 d . . .
N16 N 0.4345(2) 0.55063(10) 0.37958(17) 0.0655(10) Uani 1 1 d . . .
C1 C 0.1315(2) 0.04950(8) 0.34885(12) 0.0284(6) Uani 1 1 d . . .
C2 C 0.0610(3) -0.00885(10) 0.37505(16) 0.0464(9) Uani 1 1 d . . .
H2 H 0.0032 0.0070 0.3661 0.056 Uiso 1 1 calc R A .
C3 C 0.0434(3) -0.04404(11) 0.34056(19) 0.0643(12) Uani 1 1 d . A .
H3A H 0.0396 -0.0380 0.3007 0.096 Uiso 1 1 calc R . .
H3B H -0.0161 -0.0554 0.3468 0.096 Uiso 1 1 calc R . .
H3C H 0.0953 -0.0616 0.3519 0.096 Uiso 1 1 calc R . .
C4 C 0.0750(4) -0.01736(18) 0.4374(2) 0.103(2) Uani 1 1 d . A .
H4A H 0.1344 -0.0310 0.4482 0.154 Uiso 1 1 calc R . .
H4B H 0.0224 -0.0326 0.4456 0.154 Uiso 1 1 calc R . .
H4C H 0.0774 0.0060 0.4585 0.154 Uiso 1 1 calc R . .
C5 C 0.2340(3) -0.00578(10) 0.36539(17) 0.0501(10) Uani 1 1 d . . .
H5 H 0.2224 -0.0321 0.3757 0.060 Uiso 1 1 calc R A .
C6 C 0.2703(3) -0.00787(12) 0.3104(2) 0.0734(14) Uani 1 1 d . A .
H6A H 0.2209 -0.0179 0.2814 0.110 Uiso 1 1 calc R . .
H6B H 0.3258 -0.0241 0.3145 0.110 Uiso 1 1 calc R . .
H6C H 0.2878 0.0171 0.2995 0.110 Uiso 1 1 calc R . .
C7 C 0.3045(3) 0.00923(13) 0.4131(2) 0.0790(15) Uani 1 1 d . A .
H7A H 0.3247 0.0341 0.4035 0.119 Uiso 1 1 calc R . .
H7B H 0.3594 -0.0073 0.4200 0.119 Uiso 1 1 calc R . .
H7C H 0.2753 0.0107 0.4470 0.119 Uiso 1 1 calc R . .
C8 C -0.0559(2) 0.14760(8) 0.22614(12) 0.0273(6) Uani 1 1 d . . .
C9 C -0.1925(2) 0.11736(9) 0.16635(13) 0.0337(7) Uani 1 1 d . . .
H9 H -0.2280 0.1227 0.1280 0.040 Uiso 1 1 calc R A .
C10 C -0.1569(3) 0.07759(9) 0.16477(17) 0.0501(10) Uani 1 1 d . A .
H10A H -0.1122 0.0759 0.1382 0.075 Uiso 1 1 calc R . .
H10B H -0.2103 0.0609 0.1528 0.075 Uiso 1 1 calc R . .
H10C H -0.1251 0.0704 0.2023 0.075 Uiso 1 1 calc R . .
C11 C -0.2624(2) 0.12237(11) 0.20658(15) 0.0476(9) Uani 1 1 d . A .
H11A H -0.2333 0.1142 0.2442 0.071 Uiso 1 1 calc R . .
H11B H -0.3190 0.1075 0.1938 0.071 Uiso 1 1 calc R . .
H11C H -0.2799 0.1487 0.2078 0.071 Uiso 1 1 calc R . .
C12 C -0.1051(2) 0.17135(9) 0.13085(13) 0.0375(8) Uani 1 1 d . . .
H12 H -0.0453 0.1857 0.1423 0.045 Uiso 1 1 calc R A .
C13 C -0.0974(3) 0.15147(14) 0.07648(16) 0.0709(14) Uani 1 1 d . A .
H13A H -0.0464 0.1331 0.0832 0.106 Uiso 1 1 calc R . .
H13B H -0.0837 0.1696 0.0486 0.106 Uiso 1 1 calc R . .
H13C H -0.1571 0.1389 0.0625 0.106 Uiso 1 1 calc R . .
C14 C -0.1861(3) 0.19892(12) 0.1236(2) 0.0714(13) Uani 1 1 d . A .
H14A H -0.2460 0.1856 0.1131 0.107 Uiso 1 1 calc R . .
H14B H -0.1782 0.2168 0.0942 0.107 Uiso 1 1 calc R . .
H14C H -0.1866 0.2122 0.1590 0.107 Uiso 1 1 calc R . .
O6 O -0.0643(2) 0.12699(15) 0.39630(13) 0.0356(11) Uani 0.67 1 d PDU A 1
O7 O 0.0078(2) 0.17490(9) 0.4462(2) 0.0284(10) Uani 0.67 1 d PDU A 1
N3 N -0.1445(3) 0.16553(14) 0.44686(16) 0.0281(10) Uani 0.67 1 d PDU A 1
C15 C -0.0639(4) 0.1548(2) 0.4288(3) 0.0277(13) Uani 0.67 1 d PDU A 1
C16 C -0.2343(4) 0.14668(19) 0.4284(2) 0.0562(16) Uani 0.67 1 d PDU A 1
H16 H -0.2831 0.1610 0.4446 0.067 Uiso 0.67 1 calc PR A 1
C17 C -0.2650(5) 0.1472(3) 0.3653(3) 0.099(3) Uani 0.67 1 d PDU A 1
H17A H -0.2589 0.1725 0.3512 0.148 Uiso 0.67 1 calc PR A 1
H17B H -0.3310 0.1391 0.3561 0.148 Uiso 0.67 1 calc PR A 1
H17C H -0.2249 0.1303 0.3477 0.148 Uiso 0.67 1 calc PR A 1
C18 C -0.2330(6) 0.10758(19) 0.4535(4) 0.091(3) Uani 0.67 1 d PDU A 1
H18A H -0.1796 0.0936 0.4435 0.137 Uiso 0.67 1 calc PR A 1
H18B H -0.2921 0.0948 0.4386 0.137 Uiso 0.67 1 calc PR A 1
H18C H -0.2266 0.1094 0.4944 0.137 Uiso 0.67 1 calc PR A 1
C19 C -0.1426(9) 0.1988(2) 0.4827(3) 0.0328(14) Uani 0.67 1 d PDU A 1
H19 H -0.0748 0.2043 0.4973 0.039 Uiso 0.67 1 calc PR A 1
C20 C -0.1829(14) 0.2323(3) 0.4480(7) 0.072(5) Uani 0.67 1 d PDU A 1
H20A H -0.1536 0.2341 0.4142 0.108 Uiso 0.67 1 calc PR A 1
H20B H -0.1696 0.2550 0.4704 0.108 Uiso 0.67 1 calc PR A 1
H20C H -0.2513 0.2293 0.4372 0.108 Uiso 0.67 1 calc PR A 1
C21 C -0.1918(10) 0.1932(4) 0.5334(4) 0.049(2) Uani 0.67 1 d PDU A 1
H21A H -0.2599 0.1905 0.5208 0.074 Uiso 0.67 1 calc PR A 1
H21B H -0.1800 0.2149 0.5583 0.074 Uiso 0.67 1 calc PR A 1
H21C H -0.1671 0.1708 0.5538 0.074 Uiso 0.67 1 calc PR A 1
O6' O -0.0883(5) 0.1326(3) 0.3775(3) 0.0356(11) Uani 0.33 1 d PDU A 2
O7' O 0.0084(5) 0.1608(2) 0.4457(5) 0.0284(10) Uani 0.33 1 d PDU A 2
N3' N -0.1511(7) 0.1731(3) 0.4277(4) 0.0281(10) Uani 0.33 1 d PDU A 2
C15' C -0.0732(9) 0.1558(5) 0.4167(7) 0.0277(13) Uani 0.33 1 d PDU A 2
C16' C -0.2438(6) 0.1676(3) 0.3922(5) 0.047(3) Uani 0.33 1 d PDU A 2
H16' H -0.2883 0.1834 0.4097 0.056 Uiso 0.33 1 calc PR A 2
C17' C -0.2426(9) 0.1852(4) 0.3345(5) 0.070(4) Uani 0.33 1 d PDU A 2
H17D H -0.2037 0.1700 0.3135 0.105 Uiso 0.33 1 calc PR A 2
H17E H -0.2161 0.2103 0.3394 0.105 Uiso 0.33 1 calc PR A 2
H17F H -0.3071 0.1865 0.3138 0.105 Uiso 0.33 1 calc PR A 2
C18' C -0.2853(11) 0.1292(4) 0.3905(10) 0.096(7) Uani 0.33 1 d PDU A 2
H18D H -0.3527 0.1304 0.3747 0.145 Uiso 0.33 1 calc PR A 2
H18E H -0.2775 0.1190 0.4286 0.145 Uiso 0.33 1 calc PR A 2
H18F H -0.2528 0.1131 0.3670 0.145 Uiso 0.33 1 calc PR A 2
C19' C -0.1490(19) 0.2011(5) 0.4720(7) 0.0328(14) Uani 0.33 1 d PDU A 2
H19' H -0.0813 0.2036 0.4900 0.039 Uiso 0.33 1 calc PR A 2
C20' C -0.180(3) 0.2396(6) 0.4491(14) 0.065(7) Uani 0.33 1 d PDU A 2
H20D H -0.1374 0.2478 0.4235 0.097 Uiso 0.33 1 calc PR A 2
H20E H -0.1763 0.2572 0.4803 0.097 Uiso 0.33 1 calc PR A 2
H20F H -0.2445 0.2383 0.4289 0.097 Uiso 0.33 1 calc PR A 2
C21' C -0.202(2) 0.1888(10) 0.5183(8) 0.061(7) Uani 0.33 1 d PDU A 2
H21D H -0.2704 0.1890 0.5040 0.092 Uiso 0.33 1 calc PR A 2
H21E H -0.1887 0.2060 0.5501 0.092 Uiso 0.33 1 calc PR A 2
H21F H -0.1826 0.1637 0.5305 0.092 Uiso 0.33 1 calc PR A 2
C22 C 0.28442(19) 0.16213(7) 0.25378(11) 0.0218(6) Uani 1 1 d . . .
C23 C 0.4233(2) 0.14204(8) 0.21264(12) 0.0275(6) Uani 1 1 d . . .
H23 H 0.4547 0.1519 0.1816 0.033 Uiso 1 1 calc R A .
C24 C 0.3905(2) 0.10296(9) 0.19514(14) 0.0396(8) Uani 1 1 d . A .
H24A H 0.3677 0.0905 0.2265 0.059 Uiso 1 1 calc R . .
H24B H 0.4434 0.0888 0.1847 0.059 Uiso 1 1 calc R . .
H24C H 0.3393 0.1043 0.1629 0.059 Uiso 1 1 calc R . .
C25 C 0.4982(2) 0.14251(10) 0.26498(14) 0.0396(8) Uani 1 1 d . A .
H25A H 0.5209 0.1680 0.2725 0.059 Uiso 1 1 calc R . .
H25B H 0.5510 0.1265 0.2592 0.059 Uiso 1 1 calc R . .
H25C H 0.4709 0.1333 0.2970 0.059 Uiso 1 1 calc R . .
C26 C 0.3295(2) 0.19940(8) 0.17737(13) 0.0329(7) Uani 1 1 d . . .
H26 H 0.2764 0.2145 0.1876 0.040 Uiso 1 1 calc R A .
C27 C 0.2986(3) 0.18577(11) 0.11789(14) 0.0493(9) Uani 1 1 d . A .
H27A H 0.3494 0.1710 0.1062 0.074 Uiso 1 1 calc R . .
H27B H 0.2845 0.2071 0.0927 0.074 Uiso 1 1 calc R . .
H27C H 0.2420 0.1703 0.1162 0.074 Uiso 1 1 calc R . .
C28 C 0.4151(3) 0.22453(10) 0.18275(16) 0.0491(9) Uani 1 1 d . A .
H28A H 0.4326 0.2326 0.2219 0.074 Uiso 1 1 calc R . .
H28B H 0.4003 0.2464 0.1586 0.074 Uiso 1 1 calc R . .
H28C H 0.4680 0.2109 0.1712 0.074 Uiso 1 1 calc R . .
C29 C 0.30312(19) 0.13434(7) 0.46557(11) 0.0227(6) Uani 1 1 d . A .
C30 C 0.4691(2) 0.12145(8) 0.50742(12) 0.0282(6) Uani 1 1 d . A .
H30 H 0.5039 0.1209 0.5468 0.034 Uiso 1 1 calc R . .
C31 C 0.4793(3) 0.08310(10) 0.48397(16) 0.0467(9) Uani 1 1 d . . .
H31A H 0.4428 0.0653 0.5025 0.070 Uiso 1 1 calc R A .
H31B H 0.5460 0.0759 0.4907 0.070 Uiso 1 1 calc R . .
H31C H 0.4557 0.0832 0.4435 0.070 Uiso 1 1 calc R . .
C32 C 0.5172(2) 0.15077(10) 0.47714(14) 0.0402(8) Uani 1 1 d . . .
H32A H 0.4871 0.1518 0.4377 0.060 Uiso 1 1 calc R A .
H32B H 0.5841 0.1444 0.4793 0.060 Uiso 1 1 calc R . .
H32C H 0.5117 0.1750 0.4948 0.060 Uiso 1 1 calc R . .
C33 C 0.3478(2) 0.13942(8) 0.56758(11) 0.0266(6) Uani 1 1 d . A .
H33 H 0.2791 0.1458 0.5625 0.032 Uiso 1 1 calc R . .
C34 C 0.3628(3) 0.10579(9) 0.60569(14) 0.0408(8) Uani 1 1 d . . .
H34A H 0.3267 0.0847 0.5876 0.061 Uiso 1 1 calc R A .
H34B H 0.3414 0.1114 0.6412 0.061 Uiso 1 1 calc R . .
H34C H 0.4301 0.0994 0.6130 0.061 Uiso 1 1 calc R . .
C35 C 0.4019(2) 0.17287(9) 0.59339(13) 0.0392(8) Uani 1 1 d . . .
H35A H 0.4696 0.1673 0.6000 0.059 Uiso 1 1 calc R A .
H35B H 0.3816 0.1789 0.6291 0.059 Uiso 1 1 calc R . .
H35C H 0.3896 0.1941 0.5678 0.059 Uiso 1 1 calc R . .
C36 C 0.1211(2) 0.24458(8) 0.37535(12) 0.0264(6) Uani 1 1 d . A .
C37 C 0.0661(2) 0.30778(8) 0.34760(12) 0.0282(6) Uani 1 1 d . A .
H37 H 0.0599 0.3311 0.3692 0.034 Uiso 1 1 calc R . .
C38 C -0.0337(2) 0.29794(9) 0.31946(14) 0.0391(8) Uani 1 1 d . . .
H38A H -0.0315 0.2767 0.2942 0.059 Uiso 1 1 calc R A .
H38B H -0.0621 0.3194 0.2979 0.059 Uiso 1 1 calc R . .
H38C H -0.0718 0.2914 0.3482 0.059 Uiso 1 1 calc R . .
C39 C 0.1312(2) 0.31738(10) 0.30603(14) 0.0410(8) Uani 1 1 d . . .
H39A H 0.1923 0.3257 0.3265 0.062 Uiso 1 1 calc R A .
H39B H 0.1028 0.3373 0.2811 0.062 Uiso 1 1 calc R . .
H39C H 0.1404 0.2953 0.2837 0.062 Uiso 1 1 calc R . .
C40 C 0.1363(2) 0.29278(8) 0.44782(11) 0.0258(6) Uani 1 1 d . A .
H40 H 0.1701 0.2715 0.4689 0.031 Uiso 1 1 calc R . .
C41 C 0.0500(2) 0.30091(9) 0.47493(13) 0.0373(8) Uani 1 1 d . . .
H41A H 0.0125 0.3206 0.4539 0.056 Uiso 1 1 calc R A .
H41B H 0.0704 0.3090 0.5138 0.056 Uiso 1 1 calc R . .
H41C H 0.0116 0.2783 0.4746 0.056 Uiso 1 1 calc R . .
C42 C 0.2056(2) 0.32514(9) 0.45262(14) 0.0399(8) Uani 1 1 d . . .
H42A H 0.2610 0.3180 0.4362 0.060 Uiso 1 1 calc R A .
H42B H 0.2253 0.3315 0.4923 0.060 Uiso 1 1 calc R . .
H42C H 0.1750 0.3467 0.4325 0.060 Uiso 1 1 calc R . .
C43 C 0.19976(18) 0.33803(7) 0.18404(11) 0.0202(5) Uani 1 1 d . . .
C44 C 0.1494(2) 0.28148(8) 0.13071(12) 0.0303(7) Uani 1 1 d . . .
H44 H 0.2125 0.2737 0.1514 0.036 Uiso 1 1 calc R . .
C45 C 0.1529(3) 0.27763(10) 0.06843(14) 0.0429(8) Uani 1 1 d . . .
H45A H 0.0921 0.2852 0.0467 0.064 Uiso 1 1 calc R . .
H45B H 0.1657 0.2517 0.0599 0.064 Uiso 1 1 calc R . .
H45C H 0.2031 0.2935 0.0586 0.064 Uiso 1 1 calc R . .
C46 C 0.0762(3) 0.25587(10) 0.14961(17) 0.0504(9) Uani 1 1 d . . .
H46A H 0.0757 0.2596 0.1897 0.076 Uiso 1 1 calc R . .
H46B H 0.0923 0.2299 0.1429 0.076 Uiso 1 1 calc R . .
H46C H 0.0137 0.2616 0.1284 0.076 Uiso 1 1 calc R . .
C47 C 0.0473(2) 0.33924(8) 0.11934(12) 0.0289(7) Uani 1 1 d . . .
H47 H 0.0120 0.3204 0.0935 0.035 Uiso 1 1 calc R . .
C48 C -0.0172(2) 0.34928(9) 0.16110(14) 0.0368(7) Uani 1 1 d . . .
H48A H -0.0274 0.3273 0.1833 0.055 Uiso 1 1 calc R . .
H48B H -0.0780 0.3580 0.1408 0.055 Uiso 1 1 calc R . .
H48C H 0.0121 0.3690 0.1861 0.055 Uiso 1 1 calc R . .
C49 C 0.0654(2) 0.37172(9) 0.08242(13) 0.0382(8) Uani 1 1 d . . .
H49A H 0.1000 0.3912 0.1056 0.057 Uiso 1 1 calc R . .
H49B H 0.0050 0.3817 0.0633 0.057 Uiso 1 1 calc R . .
H49C H 0.1030 0.3632 0.0544 0.057 Uiso 1 1 calc R . .
C50 C 0.42074(18) 0.30953(7) 0.37987(11) 0.0211(6) Uani 1 1 d . . .
C51 C 0.4703(2) 0.24367(8) 0.39038(12) 0.0285(6) Uani 1 1 d . . .
H51 H 0.4986 0.2280 0.4231 0.034 Uiso 1 1 calc R . .
C52 C 0.3785(2) 0.22482(9) 0.36535(15) 0.0424(8) Uani 1 1 d . . .
H52A H 0.3340 0.2261 0.3921 0.064 Uiso 1 1 calc R . .
H52B H 0.3908 0.1987 0.3574 0.064 Uiso 1 1 calc R . .
H52C H 0.3512 0.2375 0.3305 0.064 Uiso 1 1 calc R . .
C53 C 0.5418(2) 0.24395(9) 0.35046(14) 0.0384(8) Uani 1 1 d . . .
H53A H 0.5172 0.2587 0.3172 0.058 Uiso 1 1 calc R . .
H53B H 0.5533 0.2184 0.3391 0.058 Uiso 1 1 calc R . .
H53C H 0.6012 0.2549 0.3693 0.058 Uiso 1 1 calc R . .
C54 C 0.4878(2) 0.28698(9) 0.47398(12) 0.0324(7) Uani 1 1 d . . .
H54 H 0.4762 0.3137 0.4821 0.039 Uiso 1 1 calc R . .
C55 C 0.4294(3) 0.26382(11) 0.50792(14) 0.0509(10) Uani 1 1 d . . .
H55A H 0.3623 0.2694 0.4961 0.076 Uiso 1 1 calc R . .
H55B H 0.4476 0.2697 0.5478 0.076 Uiso 1 1 calc R . .
H55C H 0.4406 0.2373 0.5018 0.076 Uiso 1 1 calc R . .
C56 C 0.5929(3) 0.27970(11) 0.49183(14) 0.0475(9) Uani 1 1 d . . .
H56A H 0.6063 0.2534 0.4861 0.071 Uiso 1 1 calc R . .
H56B H 0.6113 0.2860 0.5316 0.071 Uiso 1 1 calc R . .
H56C H 0.6289 0.2951 0.4693 0.071 Uiso 1 1 calc R . .
C57 C 0.55940(19) 0.34489(8) 0.22106(11) 0.0232(6) Uani 1 1 d . . .
C58 C 0.6384(2) 0.28767(9) 0.19904(14) 0.0369(8) Uani 1 1 d . . .
H58 H 0.5790 0.2776 0.2100 0.044 Uiso 1 1 calc R . .
C59 C 0.6421(3) 0.27363(10) 0.14010(15) 0.0483(9) Uani 1 1 d . . .
H59A H 0.5865 0.2826 0.1145 0.073 Uiso 1 1 calc R . .
H59B H 0.6426 0.2464 0.1401 0.073 Uiso 1 1 calc R . .
H59C H 0.6995 0.2829 0.1277 0.073 Uiso 1 1 calc R . .
C60 C 0.7199(3) 0.27242(11) 0.24078(16) 0.0539(10) Uani 1 1 d . . .
H60A H 0.7797 0.2809 0.2306 0.081 Uiso 1 1 calc R . .
H60B H 0.7177 0.2452 0.2402 0.081 Uiso 1 1 calc R . .
H60C H 0.7149 0.2814 0.2785 0.081 Uiso 1 1 calc R . .
C61 C 0.7112(2) 0.35055(9) 0.18527(13) 0.0306(7) Uani 1 1 d . . .
H61 H 0.7575 0.3320 0.1751 0.037 Uiso 1 1 calc R . .
C62 C 0.6810(2) 0.37387(10) 0.13309(14) 0.0428(8) Uani 1 1 d . . .
H62A H 0.6502 0.3579 0.1026 0.064 Uiso 1 1 calc R . .
H62B H 0.7366 0.3856 0.1219 0.064 Uiso 1 1 calc R . .
H62C H 0.6367 0.3931 0.1410 0.064 Uiso 1 1 calc R . .
C63 C 0.7645(2) 0.37322(10) 0.23355(14) 0.0396(8) Uani 1 1 d . . .
H63A H 0.7245 0.3937 0.2426 0.059 Uiso 1 1 calc R . .
H63B H 0.8223 0.3833 0.2226 0.059 Uiso 1 1 calc R . .
H63C H 0.7812 0.3572 0.2665 0.059 Uiso 1 1 calc R . .
C64 C 0.19123(19) 0.42023(7) 0.35773(12) 0.0232(6) Uani 1 1 d . . .
C65 C 0.0310(2) 0.44669(9) 0.34773(13) 0.0312(7) Uani 1 1 d . . .
H65 H -0.0101 0.4551 0.3750 0.037 Uiso 1 1 calc R . .
C66 C -0.0239(2) 0.41594(10) 0.31322(15) 0.0411(8) Uani 1 1 d . . .
H66A H 0.0122 0.4072 0.2847 0.062 Uiso 1 1 calc R . .
H66B H -0.0850 0.4256 0.2948 0.062 Uiso 1 1 calc R . .
H66C H -0.0341 0.3952 0.3379 0.062 Uiso 1 1 calc R . .
C67 C 0.0463(2) 0.48092(10) 0.31313(16) 0.0459(9) Uani 1 1 d . . .
H67A H 0.0811 0.4998 0.3376 0.069 Uiso 1 1 calc R . .
H67B H -0.0149 0.4910 0.2958 0.069 Uiso 1 1 calc R . .
H67C H 0.0828 0.4740 0.2838 0.069 Uiso 1 1 calc R . .
C68 C 0.1271(2) 0.43714(10) 0.44338(13) 0.0363(8) Uani 1 1 d . . .
H68 H 0.1899 0.4268 0.4607 0.044 Uiso 1 1 calc R . .
C69 C 0.0514(3) 0.41485(11) 0.46595(16) 0.0560(11) Uani 1 1 d . . .
H69A H -0.0103 0.4266 0.4542 0.084 Uiso 1 1 calc R . .
H69B H 0.0656 0.4142 0.5070 0.084 Uiso 1 1 calc R . .
H69C H 0.0500 0.3894 0.4512 0.084 Uiso 1 1 calc R . .
C70 C 0.1249(3) 0.47774(10) 0.46054(15) 0.0481(9) Uani 1 1 d . . .
H70A H 0.1734 0.4916 0.4449 0.072 Uiso 1 1 calc R . .
H70B H 0.1372 0.4796 0.5016 0.072 Uiso 1 1 calc R . .
H70C H 0.0626 0.4883 0.4462 0.072 Uiso 1 1 calc R . .
C71 C 0.3463(2) 0.46522(7) 0.19461(11) 0.0243(6) Uani 1 1 d D . .
N11 N 0.3439(4) 0.4954(2) 0.1610(4) 0.0268(11) Uani 0.72 1 d PDU B 1
C72 C 0.2522(4) 0.5134(2) 0.1403(3) 0.0353(13) Uani 0.72 1 d PDU B 1
H72 H 0.2673 0.5353 0.1179 0.042 Uiso 0.72 1 calc PR B 1
C73 C 0.1869(4) 0.48929(16) 0.0998(2) 0.0507(13) Uani 0.72 1 d PDU B 1
H73A H 0.2189 0.4818 0.0688 0.076 Uiso 0.72 1 calc PR B 1
H73B H 0.1298 0.5034 0.0850 0.076 Uiso 0.72 1 calc PR B 1
H73C H 0.1695 0.4671 0.1194 0.076 Uiso 0.72 1 calc PR B 1
C74 C 0.2057(5) 0.52941(16) 0.1873(3) 0.0489(15) Uani 0.72 1 d PDU B 1
H74A H 0.1827 0.5091 0.2085 0.073 Uiso 0.72 1 calc PR B 1
H74B H 0.1525 0.5452 0.1712 0.073 Uiso 0.72 1 calc PR B 1
H74C H 0.2519 0.5442 0.2124 0.073 Uiso 0.72 1 calc PR B 1
C75 C 0.4289(4) 0.51032(16) 0.1413(3) 0.0372(13) Uani 0.72 1 d PDU B 1
H75 H 0.4823 0.4933 0.1560 0.045 Uiso 0.72 1 calc PR B 1
C76 C 0.4173(4) 0.50888(16) 0.0780(2) 0.0507(14) Uani 0.72 1 d PDU B 1
H76A H 0.3707 0.5275 0.0618 0.076 Uiso 0.72 1 calc PR B 1
H76B H 0.3956 0.4841 0.0649 0.076 Uiso 0.72 1 calc PR B 1
H76C H 0.4780 0.5142 0.0661 0.076 Uiso 0.72 1 calc PR B 1
C77 C 0.4553(4) 0.54801(16) 0.1652(3) 0.0575(15) Uani 0.72 1 d PDU B 1
H77A H 0.5169 0.5552 0.1561 0.086 Uiso 0.72 1 calc PR B 1
H77B H 0.4589 0.5473 0.2061 0.086 Uiso 0.72 1 calc PR B 1
H77C H 0.4075 0.5662 0.1491 0.086 Uiso 0.72 1 calc PR B 1
N11' N 0.3224(12) 0.4969(6) 0.1645(11) 0.0268(11) Uani 0.28 1 d PDU B 2
C72' C 0.4031(10) 0.5181(5) 0.1504(7) 0.0372(13) Uani 0.28 1 d PDU B 2
H72' H 0.3750 0.5408 0.1302 0.045 Uiso 0.28 1 calc PR B 2
C73' C 0.4719(9) 0.5327(4) 0.2006(6) 0.048(3) Uani 0.28 1 d PDU B 2
H73D H 0.5103 0.5526 0.1883 0.073 Uiso 0.28 1 calc PR B 2
H73E H 0.5131 0.5124 0.2169 0.073 Uiso 0.28 1 calc PR B 2
H73F H 0.4364 0.5424 0.2288 0.073 Uiso 0.28 1 calc PR B 2
C74' C 0.4543(11) 0.4975(4) 0.1083(6) 0.050(3) Uani 0.28 1 d PDU B 2
H74D H 0.4866 0.4756 0.1265 0.074 Uiso 0.28 1 calc PR B 2
H74E H 0.5008 0.5142 0.0958 0.074 Uiso 0.28 1 calc PR B 2
H74F H 0.4082 0.4897 0.0759 0.074 Uiso 0.28 1 calc PR B 2
C75' C 0.2259(11) 0.5119(6) 0.1458(7) 0.0353(13) Uani 0.28 1 d PDU B 2
H75' H 0.1808 0.4931 0.1568 0.042 Uiso 0.28 1 calc PR B 2
C76' C 0.2110(15) 0.5472(4) 0.1766(8) 0.065(6) Uani 0.28 1 d PDU B 2
H76D H 0.2334 0.5438 0.2168 0.098 Uiso 0.28 1 calc PR B 2
H76E H 0.1435 0.5534 0.1705 0.098 Uiso 0.28 1 calc PR B 2
H76F H 0.2462 0.5675 0.1626 0.098 Uiso 0.28 1 calc PR B 2
C77' C 0.2039(11) 0.5152(4) 0.0833(5) 0.061(4) Uani 0.28 1 d PDU B 2
H77D H 0.2455 0.5339 0.0707 0.092 Uiso 0.28 1 calc PR B 2
H77E H 0.1379 0.5228 0.0722 0.092 Uiso 0.28 1 calc PR B 2
H77F H 0.2140 0.4912 0.0662 0.092 Uiso 0.28 1 calc PR B 2
C78 C 0.54960(19) 0.43726(7) 0.37477(12) 0.0228(6) Uani 1 1 d . . .
C79 C 0.6190(2) 0.46086(9) 0.46796(12) 0.0336(7) Uani 1 1 d . . .
H79 H 0.5597 0.4493 0.4767 0.040 Uiso 1 1 calc R . .
C80 C 0.7019(3) 0.43941(10) 0.50049(15) 0.0506(10) Uani 1 1 d . . .
H80A H 0.6975 0.4132 0.4892 0.076 Uiso 1 1 calc R . .
H80B H 0.7004 0.4413 0.5408 0.076 Uiso 1 1 calc R . .
H80C H 0.7613 0.4499 0.4924 0.076 Uiso 1 1 calc R . .
C81 C 0.6187(2) 0.50148(9) 0.48571(14) 0.0407(8) Uani 1 1 d . . .
H81A H 0.6779 0.5133 0.4800 0.061 Uiso 1 1 calc R . .
H81B H 0.6127 0.5030 0.5255 0.061 Uiso 1 1 calc R . .
H81C H 0.5654 0.5143 0.4631 0.061 Uiso 1 1 calc R . .
C82 C 0.6937(2) 0.47588(8) 0.38239(13) 0.0308(7) Uani 1 1 d . . .
H82 H 0.7342 0.4888 0.4142 0.037 Uiso 1 1 calc R . .
C83 C 0.7584(2) 0.44890(10) 0.35842(16) 0.0439(9) Uani 1 1 d . . .
H83A H 0.7790 0.4294 0.3860 0.066 Uiso 1 1 calc R . .
H83B H 0.8137 0.4623 0.3498 0.066 Uiso 1 1 calc R . .
H83C H 0.7242 0.4377 0.3240 0.066 Uiso 1 1 calc R . .
C84 C 0.6552(2) 0.50610(10) 0.34102(16) 0.0449(9) Uani 1 1 d . . .
H84A H 0.6173 0.4948 0.3079 0.067 Uiso 1 1 calc R . .
H84B H 0.7079 0.5199 0.3297 0.067 Uiso 1 1 calc R . .
H84C H 0.6157 0.5231 0.3587 0.067 Uiso 1 1 calc R . .
C85 C 0.1110(3) 0.06099(15) 0.14899(18) 0.0679(13) Uani 1 1 d . . .
C86 C 0.1184(3) 0.08467(15) 0.1974(2) 0.0800(15) Uani 1 1 d . . .
H86A H 0.1238 0.1106 0.1859 0.120 Uiso 1 1 calc R . .
H86B H 0.1745 0.0778 0.2243 0.120 Uiso 1 1 calc R . .
H86C H 0.0619 0.0818 0.2149 0.120 Uiso 1 1 calc R . .
C87 C 0.5062(4) 0.36728(14) 0.5641(2) 0.0634(12) Uani 1 1 d . . .
C88 C 0.4363(4) 0.39077(12) 0.53052(17) 0.0679(13) Uani 1 1 d . . .
H88A H 0.3796 0.3761 0.5169 0.102 Uiso 1 1 calc R . .
H88B H 0.4624 0.4006 0.4985 0.102 Uiso 1 1 calc R . .
H88C H 0.4198 0.4114 0.5535 0.102 Uiso 1 1 calc R . .
C89 C 0.7427(3) 0.34397(12) 0.39611(18) 0.0601(11) Uani 1 1 d . . .
C90 C 0.6468(3) 0.34897(11) 0.36858(17) 0.0514(9) Uani 1 1 d . . .
H90A H 0.6245 0.3261 0.3486 0.077 Uiso 1 1 calc R . .
H90B H 0.6439 0.3695 0.3417 0.077 Uiso 1 1 calc R . .
H90C H 0.6067 0.3547 0.3966 0.077 Uiso 1 1 calc R . .
C91 C 0.3958(2) 0.52597(10) 0.35886(14) 0.0363(7) Uani 1 1 d . . .
C92 C 0.3455(3) 0.49394(11) 0.33327(18) 0.0647(12) Uani 1 1 d . . .
H92A H 0.3839 0.4814 0.3089 0.097 Uiso 1 1 calc R . .
H92B H 0.2856 0.5019 0.3110 0.097 Uiso 1 1 calc R . .
H92C H 0.3329 0.4767 0.3626 0.097 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Zn1 O4 111.04(8) . . ?
O1 Zn1 O2 109.22(8) . . ?
O4 Zn1 O2 110.68(10) . . ?
O1 Zn1 O6' 113.0(4) . . ?
O4 Zn1 O6' 95.4(3) . . ?
O2 Zn1 O6' 116.8(4) . . ?
O1 Zn1 O6 107.90(16) . . ?
O4 Zn1 O6 111.58(13) . . ?
O2 Zn1 O6 106.26(16) . . ?
O6' Zn1 O6 16.4(3) . . ?
O1 Zn1 Zn4 36.08(5) . . ?
O4 Zn1 Zn4 132.16(7) . . ?
O2 Zn1 Zn4 113.49(7) . . ?
O6' Zn1 Zn4 80.6(3) . . ?
O6 Zn1 Zn4 72.48(14) . . ?
O1 Zn2 O8 112.02(8) . . ?
O1 Zn2 O3 107.90(8) . . ?
O8 Zn2 O3 107.48(8) . . ?
O1 Zn2 O10 111.93(8) . . ?
O8 Zn2 O10 107.67(8) . . ?
O3 Zn2 O10 109.74(9) . . ?
O1 Zn2 Zn4 36.42(5) . . ?
O8 Zn2 Zn4 128.16(6) . . ?
O3 Zn2 Zn4 120.16(6) . . ?
O10 Zn2 Zn4 75.59(6) . . ?
O12 Zn3 O9 111.25(9) . . ?
O12 Zn3 O1 111.13(8) . . ?
O9 Zn3 O1 109.34(8) . . ?
O12 Zn3 O5 111.52(9) . . ?
O9 Zn3 O5 104.62(9) . . ?
O1 Zn3 O5 108.76(8) . . ?
O12 Zn3 Zn4 75.45(6) . . ?
O9 Zn3 Zn4 121.33(6) . . ?
O1 Zn3 Zn4 35.87(5) . . ?
O5 Zn3 Zn4 127.70(6) . . ?
O11 Zn4 O13 112.82(9) . . ?
O11 Zn4 O7 112.73(17) . . ?
O13 Zn4 O7 101.02(12) . . ?
O11 Zn4 O1 108.22(8) . . ?
O13 Zn4 O1 108.60(8) . . ?
O7 Zn4 O1 113.34(15) . . ?
O11 Zn4 O7' 104.8(4) . . ?
O13 Zn4 O7' 116.0(3) . . ?
O7 Zn4 O7' 15.0(3) . . ?
O1 Zn4 O7' 105.9(3) . . ?
O11 Zn4 Zn2 74.18(6) . . ?
O13 Zn4 Zn2 111.79(6) . . ?
O7 Zn4 Zn2 140.74(11) . . ?
O1 Zn4 Zn2 36.28(5) . . ?
O7' Zn4 Zn2 127.6(3) . . ?
O11 Zn4 Zn1 110.62(6) . . ?
O13 Zn4 Zn1 131.69(6) . . ?
O7 Zn4 Zn1 80.45(13) . . ?
O1 Zn4 Zn1 35.97(5) . . ?
O7' Zn4 Zn1 70.7(3) . . ?
Zn2 Zn4 Zn1 61.846(11) . . ?
O11 Zn4 Zn3 132.90(6) . . ?
O13 Zn4 Zn3 74.18(6) . . ?
O7 Zn4 Zn3 111.06(16) . . ?
O1 Zn4 Zn3 35.92(5) . . ?
O7' Zn4 Zn3 113.3(4) . . ?
Zn2 Zn4 Zn3 61.042(10) . . ?
Zn1 Zn4 Zn3 61.001(10) . . ?
O17 Zn5 O15 113.58(8) . . ?
O17 Zn5 O14 109.81(8) . . ?
O15 Zn5 O14 112.04(8) . . ?
O17 Zn5 O19 101.17(8) . . ?
O15 Zn5 O19 109.85(8) . . ?
O14 Zn5 O19 109.85(8) . . ?
O17 Zn5 Zn8 124.18(6) . . ?
O15 Zn5 Zn8 120.19(6) . . ?
O14 Zn5 Zn8 36.00(5) . . ?
O19 Zn5 Zn8 74.45(6) . . ?
O17 Zn5 Zn6 123.63(6) . . ?
O15 Zn5 Zn6 76.51(6) . . ?
O14 Zn5 Zn6 35.75(5) . . ?
O19 Zn5 Zn6 128.47(6) . . ?
Zn8 Zn5 Zn6 60.371(11) . . ?
O21 Zn6 O16 109.08(8) . . ?
O21 Zn6 O14 109.07(8) . . ?
O16 Zn6 O14 112.47(8) . . ?
O21 Zn6 O23 106.44(9) . . ?
O16 Zn6 O23 107.84(8) . . ?
O14 Zn6 O23 111.74(8) . . ?
O21 Zn6 Zn5 119.98(6) . . ?
O16 Zn6 Zn5 76.83(6) . . ?
O14 Zn6 Zn5 35.81(5) . . ?
O23 Zn6 Zn5 129.13(6) . . ?
O14 Zn7 O18 110.30(7) . . ?
O14 Zn7 O22 113.44(8) . . ?
O18 Zn7 O22 112.76(8) . . ?
O14 Zn7 O25 110.91(8) . . ?
O18 Zn7 O25 103.23(8) . . ?
O22 Zn7 O25 105.62(8) . . ?
O24 Zn8 O26 105.60(9) . . ?
O24 Zn8 O14 110.99(8) . . ?
O26 Zn8 O14 109.33(8) . . ?
O24 Zn8 O20 109.27(8) . . ?
O26 Zn8 O20 106.61(9) . . ?
O14 Zn8 O20 114.57(8) . . ?
O24 Zn8 Zn5 125.67(6) . . ?
O26 Zn8 Zn5 123.97(6) . . ?
O14 Zn8 Zn5 36.05(5) . . ?
O20 Zn8 Zn5 78.55(6) . . ?
Zn2 O1 Zn1 112.34(9) . . ?
Zn2 O1 Zn4 107.29(8) . . ?
Zn1 O1 Zn4 107.95(8) . . ?
Zn2 O1 Zn3 110.34(8) . . ?
Zn1 O1 Zn3 110.55(9) . . ?
Zn4 O1 Zn3 108.21(9) . . ?
C1 O2 Zn1 129.76(19) . . ?
C1 O3 Zn2 130.66(19) . . ?
C8 O4 Zn1 129.78(19) . . ?
C8 O5 Zn3 132.86(19) . . ?
C22 O8 Zn2 129.06(17) . . ?
C22 O9 Zn3 133.07(18) . . ?
C29 O10 Zn2 125.59(18) . . ?
C29 O11 Zn4 126.91(17) . . ?
C36 O12 Zn3 127.69(18) . . ?
C36 O13 Zn4 125.04(19) . . ?
Zn6 O14 Zn8 109.19(8) . . ?
Zn6 O14 Zn7 109.63(8) . . ?
Zn8 O14 Zn7 111.15(8) . . ?
Zn6 O14 Zn5 108.43(8) . . ?
Zn8 O14 Zn5 107.95(8) . . ?
Zn7 O14 Zn5 110.42(8) . . ?
C43 O15 Zn5 131.40(17) . . ?
C43 O16 Zn6 130.81(17) . . ?
C50 O17 Zn5 130.46(17) . . ?
C50 O18 Zn7 129.96(17) . . ?
C57 O19 Zn5 133.44(19) . . ?
C57 O20 Zn8 127.42(17) . . ?
C64 O21 Zn6 135.36(18) . . ?
C64 O22 Zn7 127.91(18) . . ?
C71 O23 Zn6 130.10(18) . . ?
C71 O24 Zn8 132.17(18) . . ?
C78 O25 Zn7 129.85(18) . . ?
C78 O26 Zn8 133.92(18) . . ?
C1 N1 C5 121.8(3) . . ?
C1 N1 C2 119.9(3) . . ?
C5 N1 C2 117.8(3) . . ?
C8 N2 C12 119.8(2) . . ?
C8 N2 C9 122.4(2) . . ?
C12 N2 C9 117.5(2) . . ?
C22 N4 C26 120.0(2) . . ?
C22 N4 C23 122.0(2) . . ?
C26 N4 C23 117.9(2) . . ?
C29 N5 C30 122.5(2) . . ?
C29 N5 C33 119.5(2) . . ?
C30 N5 C33 117.9(2) . . ?
C36 N6 C37 122.0(2) . . ?
C36 N6 C40 120.0(2) . . ?
C37 N6 C40 118.0(2) . . ?
C43 N7 C44 120.5(2) . . ?
C43 N7 C47 121.8(2) . . ?
C44 N7 C47 117.7(2) . . ?
C50 N8 C54 120.8(2) . . ?
C50 N8 C51 121.5(2) . . ?
C54 N8 C51 117.7(2) . . ?
C57 N9 C58 119.9(2) . . ?
C57 N9 C61 122.0(2) . . ?
C58 N9 C61 118.0(2) . . ?
C64 N10 C68 122.0(2) . . ?
C64 N10 C65 121.0(2) . . ?
C68 N10 C65 116.8(2) . . ?
C78 N12 C79 120.8(2) . . ?
C78 N12 C82 121.3(2) . . ?
C79 N12 C82 117.9(2) . . ?
O2 C1 O3 124.2(3) . . ?
O2 C1 N1 118.1(3) . . ?
O3 C1 N1 117.7(3) . . ?
N1 C2 C3 111.8(3) . . ?
N1 C2 C4 111.4(3) . . ?
C3 C2 C4 111.2(4) . . ?
N1 C2 H2 107.4 . . ?
C3 C2 H2 107.4 . . ?
C4 C2 H2 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C7 112.7(3) . . ?
N1 C5 C6 112.6(3) . . ?
C7 C5 C6 114.1(4) . . ?
N1 C5 H5 105.5 . . ?
C7 C5 H5 105.5 . . ?
C6 C5 H5 105.5 . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 O4 124.6(3) . . ?
O5 C8 N2 118.2(3) . . ?
O4 C8 N2 117.2(3) . . ?
N2 C9 C11 112.5(3) . . ?
N2 C9 C10 112.0(3) . . ?
C11 C9 C10 112.8(3) . . ?
N2 C9 H9 106.3 . . ?
C11 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
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 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 111.4(3) . . ?
N2 C12 C14 110.6(3) . . ?
C13 C12 C14 111.9(3) . . ?
N2 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O6 Zn1 131.7(5) . . ?
C15 O7 Zn4 124.9(4) . . ?
C15 N3 C16 121.8(5) . . ?
C15 N3 C19 118.9(6) . . ?
C16 N3 C19 119.1(6) . . ?
O7 C15 O6 124.9(6) . . ?
O7 C15 N3 114.9(5) . . ?
O6 C15 N3 120.2(6) . . ?
N3 C16 C17 113.5(5) . . ?
N3 C16 C18 110.6(5) . . ?
C17 C16 C18 113.1(7) . . ?
N3 C16 H16 106.3 . . ?
C17 C16 H16 106.3 . . ?
C18 C16 H16 106.3 . . ?
N3 C19 C21 113.6(7) . . ?
N3 C19 C20 110.5(7) . . ?
C21 C19 C20 111.1(8) . . ?
N3 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
C15' O6' Zn1 122.5(9) . . ?
C15' O7' Zn4 129.6(10) . . ?
C15' N3' C19' 122.9(13) . . ?
C15' N3' C16' 121.6(10) . . ?
C19' N3' C16' 115.2(12) . . ?
O6' C15' O7' 122.7(12) . . ?
O6' C15' N3' 114.2(11) . . ?
O7' C15' N3' 123.0(11) . . ?
N3' C16' C18' 117.1(11) . . ?
N3' C16' C17' 109.2(8) . . ?
C18' C16' C17' 114.8(12) . . ?
N3' C16' H16' 104.8 . . ?
C18' C16' H16' 104.8 . . ?
C17' C16' H16' 104.8 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N3' C19' C21' 112.6(14) . . ?
N3' C19' C20' 112.8(15) . . ?
C21' C19' C20' 112.3(18) . . ?
N3' C19' H19' 106.2 . . ?
C21' C19' H19' 106.2 . . ?
C20' C19' H19' 106.2 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O9 C22 O8 124.8(2) . . ?
O9 C22 N4 117.6(2) . . ?
O8 C22 N4 117.6(2) . . ?
N4 C23 C24 113.1(2) . . ?
N4 C23 C25 112.4(2) . . ?
C24 C23 C25 112.7(3) . . ?
N4 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
C25 C23 H23 106.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C28 112.0(3) . . ?
N4 C26 C27 110.7(3) . . ?
C28 C26 C27 112.4(3) . . ?
N4 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 O10 124.0(2) . . ?
O11 C29 N5 117.8(2) . . ?
O10 C29 N5 118.1(2) . . ?
N5 C30 C31 113.2(3) . . ?
N5 C30 C32 112.7(2) . . ?
C31 C30 C32 112.0(3) . . ?
N5 C30 H30 106.1 . . ?
C31 C30 H30 106.1 . . ?
C32 C30 H30 106.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C35 111.2(2) . . ?
N5 C33 C34 111.4(2) . . ?
C35 C33 C34 111.9(3) . . ?
N5 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O12 C36 O13 123.9(3) . . ?
O12 C36 N6 118.2(3) . . ?
O13 C36 N6 117.9(3) . . ?
N6 C37 C39 112.0(2) . . ?
N6 C37 C38 113.8(2) . . ?
C39 C37 C38 113.2(3) . . ?
N6 C37 H37 105.7 . . ?
C39 C37 H37 105.7 . . ?
C38 C37 H37 105.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 C41 111.1(2) . . ?
N6 C40 C42 112.0(2) . . ?
C41 C40 C42 112.8(3) . . ?
N6 C40 H40 106.8 . . ?
C41 C40 H40 106.8 . . ?
C42 C40 H40 106.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O15 C43 O16 124.4(2) . . ?
O15 C43 N7 118.3(2) . . ?
O16 C43 N7 117.3(2) . . ?
N7 C44 C45 111.4(2) . . ?
N7 C44 C46 111.7(3) . . ?
C45 C44 C46 112.3(3) . . ?
N7 C44 H44 107.0 . . ?
C45 C44 H44 107.0 . . ?
C46 C44 H44 107.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C49 112.9(2) . . ?
N7 C47 C48 112.7(2) . . ?
C49 C47 C48 112.9(3) . . ?
N7 C47 H47 105.8 . . ?
C49 C47 H47 105.8 . . ?
C48 C47 H47 105.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O17 C50 O18 124.3(2) . . ?
O17 C50 N8 117.3(2) . . ?
O18 C50 N8 118.4(2) . . ?
N8 C51 C52 113.8(3) . . ?
N8 C51 C53 111.6(2) . . ?
C52 C51 C53 112.6(3) . . ?
N8 C51 H51 106.1 . . ?
C52 C51 H51 106.1 . . ?
C53 C51 H51 106.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 C54 C55 111.3(3) . . ?
N8 C54 C56 111.9(3) . . ?
C55 C54 C56 111.3(3) . . ?
N8 C54 H54 107.3 . . ?
C55 C54 H54 107.3 . . ?
C56 C54 H54 107.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O19 C57 O20 124.3(2) . . ?
O19 C57 N9 118.0(3) . . ?
O20 C57 N9 117.7(2) . . ?
N9 C58 C60 112.2(3) . . ?
N9 C58 C59 112.3(3) . . ?
C60 C58 C59 111.2(3) . . ?
N9 C58 H58 106.9 . . ?
C60 C58 H58 106.9 . . ?
C59 C58 H58 106.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 C62 112.8(2) . . ?
N9 C61 C63 113.1(2) . . ?
C62 C61 C63 112.3(3) . . ?
N9 C61 H61 106.0 . . ?
C62 C61 H61 106.0 . . ?
C63 C61 H61 106.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O21 C64 O22 124.3(2) . . ?
O21 C64 N10 116.8(3) . . ?
O22 C64 N10 119.0(3) . . ?
N10 C65 C66 112.8(3) . . ?
N10 C65 C67 112.6(3) . . ?
C66 C65 C67 113.2(3) . . ?
N10 C65 H65 105.8 . . ?
C66 C65 H65 105.8 . . ?
C67 C65 H65 105.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C68 C70 111.4(3) . . ?
N10 C68 C69 111.6(3) . . ?
C70 C68 C69 111.1(3) . . ?
N10 C68 H68 107.5 . . ?
C70 C68 H68 107.5 . . ?
C69 C68 H68 107.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O23 C71 O24 124.6(2) . . ?
O23 C71 N11 121.7(3) . . ?
O24 C71 N11 113.7(3) . . ?
O23 C71 N11' 108.2(7) . . ?
O24 C71 N11' 127.1(7) . . ?
N11 C71 N11' 14.2(9) . . ?
C71 N11 C72 119.2(5) . . ?
C71 N11 C75 122.8(4) . . ?
C72 N11 C75 117.9(4) . . ?
N11 C72 C73 113.1(6) . . ?
N11 C72 C74 112.9(6) . . ?
C73 C72 C74 113.5(5) . . ?
N11 C72 H72 105.5 . . ?
C73 C72 H72 105.5 . . ?
C74 C72 H72 105.5 . . ?
N11 C75 C77 111.9(5) . . ?
N11 C75 C76 110.7(6) . . ?
C77 C75 C76 113.6(5) . . ?
N11 C75 H75 106.7 . . ?
C77 C75 H75 106.7 . . ?
C76 C75 H75 106.7 . . ?
C71 N11' C72' 114.7(13) . . ?
C71 N11' C75' 127.2(14) . . ?
C72' N11' C75' 118.2(12) . . ?
N11' C72' C73' 115.2(16) . . ?
N11' C72' C74' 112.5(15) . . ?
C73' C72' C74' 111.9(12) . . ?
N11' C72' H72' 105.4 . . ?
C73' C72' H72' 105.4 . . ?
C74' C72' H72' 105.4 . . ?
C72' C73' H73D 109.5 . . ?
C72' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
C72' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C72' C74' H74D 109.5 . . ?
C72' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C72' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
N11' C75' C77' 111.6(15) . . ?
N11' C75' C76' 110.9(16) . . ?
C77' C75' C76' 114.0(16) . . ?
N11' C75' H75' 106.6 . . ?
C77' C75' H75' 106.6 . . ?
C76' C75' H75' 106.6 . . ?
C75' C76' H76D 109.5 . . ?
C75' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C75' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C75' C77' H77D 109.5 . . ?
C75' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C75' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
O26 C78 O25 124.2(2) . . ?
O26 C78 N12 117.2(2) . . ?
O25 C78 N12 118.6(2) . . ?
N12 C79 C81 111.5(3) . . ?
N12 C79 C80 110.5(3) . . ?
C81 C79 C80 112.2(3) . . ?
N12 C79 H79 107.4 . . ?
C81 C79 H79 107.4 . . ?
C80 C79 H79 107.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N12 C82 C84 112.0(2) . . ?
N12 C82 C83 113.5(3) . . ?
C84 C82 C83 112.6(3) . . ?
N12 C82 H82 106.0 . . ?
C84 C82 H82 106.0 . . ?
C83 C82 H82 106.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N13 C85 C86 178.6(6) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N14 C87 C88 177.6(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N15 C89 C90 179.3(6) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N16 C91 C92 178.8(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9337(18) . ?
Zn1 O4 1.936(2) . ?
Zn1 O2 1.949(2) . ?
Zn1 O6' 1.950(4) . ?
Zn1 O6 1.971(3) . ?
Zn1 Zn4 3.1318(5) . ?
Zn2 O1 1.9322(18) . ?
Zn2 O8 1.9389(18) . ?
Zn2 O3 1.950(2) . ?
Zn2 O10 1.9519(19) . ?
Zn2 Zn4 3.1175(4) . ?
Zn3 O12 1.9372(19) . ?
Zn3 O9 1.9387(19) . ?
Zn3 O1 1.9413(18) . ?
Zn3 O5 1.9498(19) . ?
Zn3 Zn4 3.1431(5) . ?
Zn4 O11 1.9232(19) . ?
Zn4 O13 1.933(2) . ?
Zn4 O7 1.938(2) . ?
Zn4 O1 1.9387(18) . ?
Zn4 O7' 1.952(4) . ?
Zn5 O17 1.9296(18) . ?
Zn5 O15 1.9307(18) . ?
Zn5 O14 1.9436(17) . ?
Zn5 O19 1.9483(19) . ?
Zn5 Zn8 3.1420(4) . ?
Zn5 Zn6 3.1512(4) . ?
Zn6 O21 1.9290(19) . ?
Zn6 O16 1.9340(18) . ?
Zn6 O14 1.9408(17) . ?
Zn6 O23 1.9434(19) . ?
Zn7 O14 1.9429(17) . ?
Zn7 O18 1.9439(18) . ?
Zn7 O22 1.9509(18) . ?
Zn7 O25 1.9635(19) . ?
Zn8 O24 1.9333(19) . ?
Zn8 O26 1.9359(19) . ?
Zn8 O14 1.9413(17) . ?
Zn8 O20 1.9444(19) . ?
O2 C1 1.272(3) . ?
O3 C1 1.277(3) . ?
O4 C8 1.278(3) . ?
O5 C8 1.266(3) . ?
O8 C22 1.273(3) . ?
O9 C22 1.268(3) . ?
O10 C29 1.278(3) . ?
O11 C29 1.274(3) . ?
O12 C36 1.277(3) . ?
O13 C36 1.278(3) . ?
O15 C43 1.278(3) . ?
O16 C43 1.278(3) . ?
O17 C50 1.271(3) . ?
O18 C50 1.279(3) . ?
O19 C57 1.273(3) . ?
O20 C57 1.275(3) . ?
O21 C64 1.267(3) . ?
O22 C64 1.279(3) . ?
O23 C71 1.267(3) . ?
O24 C71 1.274(3) . ?
O25 C78 1.278(3) . ?
O26 C78 1.269(3) . ?
N1 C1 1.349(4) . ?
N1 C5 1.473(4) . ?
N1 C2 1.487(4) . ?
N2 C8 1.349(4) . ?
N2 C12 1.479(4) . ?
N2 C9 1.487(4) . ?
N4 C22 1.353(3) . ?
N4 C26 1.477(4) . ?
N4 C23 1.478(3) . ?
N5 C29 1.352(3) . ?
N5 C30 1.469(3) . ?
N5 C33 1.482(3) . ?
N6 C36 1.347(3) . ?
N6 C37 1.466(4) . ?
N6 C40 1.478(3) . ?
N7 C43 1.347(3) . ?
N7 C44 1.476(3) . ?
N7 C47 1.481(3) . ?
N8 C50 1.351(3) . ?
N8 C54 1.473(3) . ?
N8 C51 1.482(3) . ?
N9 C57 1.353(3) . ?
N9 C58 1.475(4) . ?
N9 C61 1.484(4) . ?
N10 C64 1.354(3) . ?
N10 C68 1.474(4) . ?
N10 C65 1.476(4) . ?
N12 C78 1.349(3) . ?
N12 C79 1.477(4) . ?
N12 C82 1.487(4) . ?
N13 C85 1.133(6) . ?
N14 C87 1.142(6) . ?
N15 C89 1.137(5) . ?
N16 C91 1.120(4) . ?
C2 C3 1.513(5) . ?
C2 C4 1.517(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.504(6) . ?
C5 C6 1.506(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C11 1.517(5) . ?
C9 C10 1.521(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(5) . ?
C12 C14 1.516(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O6 C15 1.272(7) . ?
O7 C15 1.270(7) . ?
N3 C15 1.357(6) . ?
N3 C16 1.460(6) . ?
N3 C19 1.472(7) . ?
C16 C17 1.515(8) . ?
C16 C18 1.529(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.525(8) . ?
C19 C20 1.526(9) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O6' C15' 1.253(13) . ?
O7' C15' 1.275(13) . ?
N3' C15' 1.344(12) . ?
N3' C19' 1.468(13) . ?
N3' C16' 1.474(11) . ?
C16' C18' 1.500(12) . ?
C16' C17' 1.533(12) . ?
C16' H16' 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C21' 1.522(14) . ?
C19' C20' 1.525(14) . ?
C19' H19' 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C23 C24 1.519(4) . ?
C23 C25 1.519(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.514(5) . ?
C26 C27 1.514(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.507(4) . ?
C30 C32 1.513(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.510(4) . ?
C33 C34 1.513(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C39 1.519(4) . ?
C37 C38 1.523(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.522(4) . ?
C40 C42 1.522(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.520(4) . ?
C44 C46 1.522(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.518(4) . ?
C47 C48 1.520(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.517(4) . ?
C51 C53 1.520(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.514(5) . ?
C54 C56 1.523(5) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 C60 1.516(5) . ?
C58 C59 1.520(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.517(5) . ?
C61 C63 1.522(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 C66 1.523(4) . ?
C65 C67 1.524(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.519(5) . ?
C68 C69 1.523(5) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N11 1.352(5) . ?
C71 N11' 1.364(13) . ?
N11 C72 1.477(7) . ?
N11 C75 1.481(7) . ?
C72 C73 1.511(8) . ?
C72 C74 1.521(7) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77 1.497(8) . ?
C75 C76 1.513(8) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N11' C72' 1.473(16) . ?
N11' C75' 1.486(16) . ?
C72' C73' 1.524(14) . ?
C72' C74' 1.539(12) . ?
C72' H72' 1.0000 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' C77' 1.495(17) . ?
C75' C76' 1.507(17) . ?
C75' H75' 1.0000 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C79 C81 1.522(4) . ?
C79 C80 1.524(5) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C84 1.517(4) . ?
C82 C83 1.522(4) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.436(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.453(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.438(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.443(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
