#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200704.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_7200704
loop_
_publ_author_name
'Cao, Xin-Yi'
'Yao, Yuan-Gen'
'Batten, Stuart R.'
'Ma, En'
'Qin, Ye-Yan'
'Zhang, Jian'
'Zhang, Rui-Bo'
'Cheng, Jian-Kai'
_publ_section_title
;
 Unusual parallel entanglement of metal--organic 2D frameworks with
 coexistence of polyrotaxane, polycatenane and interdigitation
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1030
_journal_paper_doi               10.1039/b820600g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C114 H93 N4 O24 Zn4'
_chemical_formula_weight         2164.48
_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                93.772(8)
_cell_angle_beta                 94.669(6)
_cell_angle_gamma                96.706(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6482(13)
_cell_length_b                   20.919(3)
_cell_length_c                   24.637(4)
_cell_measurement_reflns_used    10506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.2372
_cell_volume                     4907.8(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38236
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         22047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+3.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                16739
_reflns_number_total             22047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820600g.txt
_cod_data_source_block           c
_cod_depositor_comments
;
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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_H-M      P-1
_cod_database_code               7200704
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
Zn1 Zn 0.13600(4) 0.899892(18) 0.258794(15) 0.04392(11) Uani 1 1 d . . .
Zn2 Zn 0.32170(4) 1.025514(19) 0.363014(19) 0.05257(12) Uani 1 1 d . . .
Zn3 Zn 1.18200(4) 0.486734(18) 0.133980(16) 0.04618(11) Uani 1 1 d . . .
Zn4 Zn 1.31356(4) 0.622367(17) 0.242150(14) 0.04103(10) Uani 1 1 d . . .
O1 O 0.2448(3) 0.88790(16) 0.19704(12) 0.0748(8) Uani 1 1 d . . .
O2 O 0.3873(4) 0.96718(16) 0.24008(14) 0.0833(9) Uani 1 1 d . . .
O3 O 0.6693(3) 0.92210(15) 0.01670(11) 0.0696(8) Uani 1 1 d . . .
O4 O 0.9246(3) 0.80409(12) 0.00268(11) 0.0659(7) Uani 1 1 d . . .
O5 O 1.1227(3) 0.57131(12) 0.12692(13) 0.0724(8) Uani 1 1 d . . .
O6 O 1.2549(3) 0.65408(12) 0.17317(10) 0.0559(6) Uani 1 1 d . . .
O7 O 1.2208(3) 0.58165(13) 0.30213(12) 0.0663(8) Uani 1 1 d . . .
O8 O 1.0989(3) 0.65627(18) 0.27534(13) 0.0842(10) Uani 1 1 d . . .
O9 O 0.7966(2) 0.57088(12) 0.48450(10) 0.0498(5) Uani 1 1 d . . .
O10 O 0.4640(3) 0.69354(11) 0.50021(10) 0.0508(6) Uani 1 1 d . . .
O11 O 0.1971(3) 0.85979(12) 0.32393(10) 0.0539(6) Uani 1 1 d . . .
O12 O 0.3518(3) 0.93548(11) 0.37005(10) 0.0555(6) Uani 1 1 d . . .
O13 O 0.0291(3) 0.97047(13) 0.27503(13) 0.0685(8) Uani 1 1 d . . .
O14 O 0.1715(3) 1.05508(13) 0.31338(12) 0.0619(7) Uani 1 1 d . . .
O15 O -0.3853(2) 1.17459(12) 0.23901(10) 0.0530(6) Uani 1 1 d . . .
O16 O -0.4191(4) 1.17952(15) 0.06433(11) 0.0778(9) Uani 1 1 d . . .
O17 O -0.0347(3) 1.44598(15) 0.06863(14) 0.0788(9) Uani 1 1 d . . .
O18 O 0.0456(3) 1.41482(13) 0.14758(11) 0.0605(7) Uani 1 1 d . . .
O19 O 1.4585(3) 0.56611(12) 0.22761(11) 0.0547(6) Uani 1 1 d . . .
O20 O 1.3329(3) 0.47496(12) 0.19155(10) 0.0556(6) Uani 1 1 d . . .
O21 O 1.9066(3) 0.37579(12) 0.27090(11) 0.0584(6) Uani 1 1 d . . .
O22 O 1.9230(3) 0.33032(13) 0.43948(11) 0.0640(7) Uani 1 1 d . . .
O23 O 1.5582(3) 0.05744(15) 0.42853(15) 0.0818(9) Uani 1 1 d . . .
O24 O 1.4613(3) 0.09664(13) 0.35551(11) 0.0600(6) Uani 1 1 d . . .
N1 N -0.0386(3) 0.83573(13) 0.22931(11) 0.0453(6) Uani 1 1 d . . .
N2 N -0.2846(3) 0.53401(14) -0.06658(12) 0.0519(7) Uani 1 1 d . . .
N3 N 1.4447(3) 0.70195(13) 0.27597(10) 0.0436(6) Uani 1 1 d . . .
N4 N 1.7673(3) 0.95697(14) 0.56474(13) 0.0509(7) Uani 1 1 d . . .
C1 C 0.3544(4) 0.92816(19) 0.20041(16) 0.0555(9) Uani 1 1 d . . .
C2 C 0.4415(4) 0.92512(17) 0.15249(15) 0.0499(8) Uani 1 1 d . . .
C3 C 0.5558(5) 0.97089(19) 0.15004(18) 0.0663(11) Uani 1 1 d . . .
H3A H 0.5805 1.0018 0.1792 0.080 Uiso 1 1 calc R . .
C4 C 0.6344(4) 0.97219(19) 0.10580(18) 0.0683(11) Uani 1 1 d . . .
H4A H 0.7106 1.0037 0.1051 0.082 Uiso 1 1 calc R . .
C5 C 0.5992(4) 0.92657(19) 0.06267(15) 0.0546(8) Uani 1 1 d . . .
C6 C 0.4869(4) 0.8795(2) 0.06523(16) 0.0661(11) Uani 1 1 d . . .
H6A H 0.4633 0.8479 0.0366 0.079 Uiso 1 1 calc R . .
C7 C 0.4105(4) 0.8791(2) 0.10947(16) 0.0611(10) Uani 1 1 d . . .
H7A H 0.3357 0.8470 0.1105 0.073 Uiso 1 1 calc R . .
C8 C 0.7787(4) 0.97237(19) 0.00941(17) 0.0597(9) Uani 1 1 d . . .
H8A H 0.8459 0.9790 0.0414 0.072 Uiso 1 1 calc R . .
H8B H 0.7401 1.0125 0.0040 0.072 Uiso 1 1 calc R . .
C9 C 0.8482(4) 0.95170(17) -0.03977(15) 0.0494(8) Uani 1 1 d . . .
C10 C 0.8242(5) 0.9816(2) -0.08807(18) 0.0701(11) Uani 1 1 d . . .
H10A H 0.7652 1.0137 -0.0891 0.084 Uiso 1 1 calc R . .
C11 C 0.8860(6) 0.9644(3) -0.13382(18) 0.0868(15) Uani 1 1 d . . .
H11A H 0.8691 0.9848 -0.1657 0.104 Uiso 1 1 calc R . .
C12 C 0.9728(6) 0.9172(3) -0.13299(18) 0.0843(14) Uani 1 1 d . . .
H12A H 1.0150 0.9055 -0.1641 0.101 Uiso 1 1 calc R . .
C13 C 0.9970(5) 0.8873(2) -0.08600(18) 0.0707(11) Uani 1 1 d . . .
H13A H 1.0554 0.8550 -0.0857 0.085 Uiso 1 1 calc R . .
C14 C 0.9369(4) 0.90402(17) -0.03899(15) 0.0540(8) Uani 1 1 d . . .
C15 C 0.9724(5) 0.87099(18) 0.01179(17) 0.0667(11) Uani 1 1 d . . .
H15A H 1.0730 0.8772 0.0210 0.080 Uiso 1 1 calc R . .
H15B H 0.9281 0.8895 0.0421 0.080 Uiso 1 1 calc R . .
C16 C 0.9788(4) 0.76401(16) 0.03832(14) 0.0489(8) Uani 1 1 d . . .
C17 C 0.9526(4) 0.69828(18) 0.02326(16) 0.0585(9) Uani 1 1 d . . .
H17A H 0.8964 0.6836 -0.0086 0.070 Uiso 1 1 calc R . .
C18 C 1.0093(4) 0.65498(17) 0.05529(15) 0.0534(8) Uani 1 1 d . . .
H18A H 0.9904 0.6110 0.0451 0.064 Uiso 1 1 calc R . .
C19 C 1.0944(3) 0.67592(15) 0.10261(13) 0.0428(7) Uani 1 1 d . . .
C20 C 1.1150(4) 0.74141(16) 0.11815(13) 0.0475(7) Uani 1 1 d . . .
H20A H 1.1690 0.7559 0.1506 0.057 Uiso 1 1 calc R . .
C21 C 1.0574(4) 0.78598(16) 0.08672(14) 0.0508(8) Uani 1 1 d . . .
H21A H 1.0714 0.8297 0.0980 0.061 Uiso 1 1 calc R . .
C22 C 1.1618(3) 0.63025(15) 0.13662(13) 0.0437(7) Uani 1 1 d . . .
C23 C 1.1203(4) 0.61432(17) 0.30695(15) 0.0494(8) Uani 1 1 d . . .
C24 C 1.0329(3) 0.60329(15) 0.35326(13) 0.0423(7) Uani 1 1 d . . .
C25 C 0.9149(4) 0.6335(2) 0.35834(17) 0.0683(12) Uani 1 1 d . . .
H25A H 0.8893 0.6610 0.3321 0.082 Uiso 1 1 calc R . .
C26 C 0.8334(4) 0.6240(2) 0.40129(17) 0.0699(12) Uani 1 1 d . . .
H26A H 0.7533 0.6445 0.4035 0.084 Uiso 1 1 calc R . .
C27 C 0.8711(3) 0.58403(16) 0.44110(13) 0.0437(7) Uani 1 1 d . . .
C28 C 0.9899(4) 0.55445(18) 0.43667(15) 0.0554(9) Uani 1 1 d . . .
H28A H 1.0173 0.5279 0.4633 0.066 Uiso 1 1 calc R . .
C29 C 1.0688(4) 0.56377(17) 0.39317(15) 0.0534(8) Uani 1 1 d . . .
H29A H 1.1482 0.5428 0.3907 0.064 Uiso 1 1 calc R . .
C30 C 0.6691(3) 0.59956(17) 0.48749(14) 0.0484(8) Uani 1 1 d . . .
H30A H 0.6107 0.5893 0.4534 0.058 Uiso 1 1 calc R . .
H30B H 0.6908 0.6461 0.4928 0.058 Uiso 1 1 calc R . .
C31 C 0.5911(3) 0.57526(14) 0.53367(13) 0.0398(6) Uani 1 1 d . . .
C32 C 0.6499(4) 0.53857(16) 0.57222(14) 0.0470(7) Uani 1 1 d . . .
H32A H 0.7402 0.5280 0.5694 0.056 Uiso 1 1 calc R . .
C33 C 0.5757(4) 0.51736(17) 0.61487(15) 0.0534(8) Uani 1 1 d . . .
H33A H 0.6164 0.4930 0.6406 0.064 Uiso 1 1 calc R . .
C34 C 0.4419(4) 0.53247(19) 0.61895(16) 0.0598(9) Uani 1 1 d . . .
H34A H 0.3917 0.5184 0.6475 0.072 Uiso 1 1 calc R . .
C35 C 0.3819(4) 0.56876(17) 0.58033(15) 0.0524(8) Uani 1 1 d . . .
H35A H 0.2908 0.5783 0.5829 0.063 Uiso 1 1 calc R . .
C36 C 0.4556(3) 0.59107(15) 0.53790(13) 0.0432(7) Uani 1 1 d . . .
C37 C 0.3875(4) 0.62990(15) 0.49673(14) 0.0472(7) Uani 1 1 d . . .
H37A H 0.3879 0.6093 0.4603 0.057 Uiso 1 1 calc R . .
H37B H 0.2910 0.6326 0.5040 0.057 Uiso 1 1 calc R . .
C38 C 0.4182(4) 0.73605(16) 0.46526(13) 0.0441(7) Uani 1 1 d . . .
C39 C 0.3078(4) 0.72024(16) 0.42489(14) 0.0506(8) Uani 1 1 d . . .
H39A H 0.2613 0.6785 0.4202 0.061 Uiso 1 1 calc R . .
C40 C 0.2679(4) 0.76703(16) 0.39187(14) 0.0499(8) Uani 1 1 d . . .
H40A H 0.1950 0.7562 0.3645 0.060 Uiso 1 1 calc R . .
C41 C 0.3347(3) 0.83006(15) 0.39875(13) 0.0421(7) Uani 1 1 d . . .
C42 C 0.4448(4) 0.84515(16) 0.43954(13) 0.0457(7) Uani 1 1 d . . .
H42A H 0.4903 0.8871 0.4448 0.055 Uiso 1 1 calc R . .
C43 C 0.4873(4) 0.79873(16) 0.47225(14) 0.0478(7) Uani 1 1 d . . .
H43A H 0.5619 0.8092 0.4989 0.057 Uiso 1 1 calc R . .
C44 C 0.2920(3) 0.87902(15) 0.36189(12) 0.0418(7) Uani 1 1 d . . .
C45 C 0.0564(3) 1.02903(16) 0.29141(13) 0.0437(7) Uani 1 1 d . . .
C46 C -0.0609(3) 1.06899(16) 0.28280(13) 0.0437(7) Uani 1 1 d . . .
C47 C -0.1979(4) 1.03927(16) 0.27688(14) 0.0490(8) Uani 1 1 d . . .
H47A H -0.2154 0.9951 0.2805 0.059 Uiso 1 1 calc R . .
C48 C -0.3094(4) 1.07391(17) 0.26575(14) 0.0486(7) Uani 1 1 d . . .
H48A H -0.4010 1.0539 0.2646 0.058 Uiso 1 1 calc R . .
C49 C -0.2835(4) 1.13826(16) 0.25645(13) 0.0463(7) Uani 1 1 d . . .
C50 C -0.1474(4) 1.17011(17) 0.26543(15) 0.0529(8) Uani 1 1 d . . .
H50A H -0.1307 1.2143 0.2621 0.063 Uiso 1 1 calc R . .
C51 C -0.0375(4) 1.13565(17) 0.27935(15) 0.0512(8) Uani 1 1 d . . .
H51A H 0.0528 1.1571 0.2865 0.061 Uiso 1 1 calc R . .
C52 C -0.5262(4) 1.14155(18) 0.22486(16) 0.0554(9) Uani 1 1 d . . .
H52A H -0.5730 1.1344 0.2577 0.066 Uiso 1 1 calc R . .
H52B H -0.5221 1.1000 0.2055 0.066 Uiso 1 1 calc R . .
C53 C -0.6050(4) 1.18289(18) 0.18941(14) 0.0513(8) Uani 1 1 d . . .
C54 C -0.7053(4) 1.2167(2) 0.2116(2) 0.0743(12) Uani 1 1 d . . .
H54A H -0.7214 1.2136 0.2481 0.089 Uiso 1 1 calc R . .
C55 C -0.7815(5) 1.2550(3) 0.1799(2) 0.0934(17) Uani 1 1 d . . .
H55A H -0.8479 1.2777 0.1952 0.112 Uiso 1 1 calc R . .
C56 C -0.7595(6) 1.2596(3) 0.1262(2) 0.0925(17) Uani 1 1 d . . .
H56A H -0.8095 1.2858 0.1050 0.111 Uiso 1 1 calc R . .
C57 C -0.6623(5) 1.2248(2) 0.1037(2) 0.0772(13) Uani 1 1 d . . .
H57A H -0.6497 1.2270 0.0669 0.093 Uiso 1 1 calc R . .
C58 C -0.5833(4) 1.18698(18) 0.13424(15) 0.0541(8) Uani 1 1 d . . .
C59 C -0.4819(5) 1.14786(18) 0.10730(16) 0.0625(10) Uani 1 1 d . . .
H59A H -0.4090 1.1398 0.1346 0.075 Uiso 1 1 calc R . .
H59B H -0.5314 1.1065 0.0927 0.075 Uiso 1 1 calc R . .
C60 C -0.3279(4) 1.23505(19) 0.07831(16) 0.0581(9) Uani 1 1 d . . .
C61 C -0.2507(4) 1.24868(19) 0.12847(16) 0.0618(10) Uani 1 1 d . . .
H61A H -0.2616 1.2208 0.1562 0.074 Uiso 1 1 calc R . .
C62 C -0.1561(4) 1.30501(18) 0.13667(15) 0.0560(9) Uani 1 1 d . . .
H62A H -0.1016 1.3138 0.1698 0.067 Uiso 1 1 calc R . .
C63 C -0.1419(4) 1.34774(17) 0.09696(16) 0.0518(8) Uani 1 1 d . . .
C64 C -0.2216(4) 1.3328(2) 0.04691(18) 0.0656(10) Uani 1 1 d . . .
H64A H -0.2128 1.3612 0.0196 0.079 Uiso 1 1 calc R . .
C65 C -0.3129(5) 1.2767(2) 0.03730(17) 0.0663(11) Uani 1 1 d . . .
H65A H -0.3641 1.2669 0.0035 0.080 Uiso 1 1 calc R . .
C66 C -0.0391(4) 1.40729(18) 0.10401(17) 0.0556(9) Uani 1 1 d . . .
C67 C 1.4438(3) 0.50653(16) 0.21358(13) 0.0435(7) Uani 1 1 d . . .
C68 C 1.5693(3) 0.47223(15) 0.22518(13) 0.0425(7) Uani 1 1 d . . .
C69 C 1.6986(4) 0.50703(18) 0.23990(16) 0.0545(8) Uani 1 1 d . . .
H69A H 1.7076 0.5518 0.2406 0.065 Uiso 1 1 calc R . .
C70 C 1.8152(4) 0.47698(19) 0.25356(18) 0.0613(10) Uani 1 1 d . . .
H70A H 1.9022 0.5013 0.2622 0.074 Uiso 1 1 calc R . .
C71 C 1.8017(4) 0.41037(17) 0.25432(15) 0.0496(8) Uani 1 1 d . . .
C72 C 1.6726(4) 0.37464(17) 0.23849(15) 0.0506(8) Uani 1 1 d . . .
H72A H 1.6634 0.3299 0.2382 0.061 Uiso 1 1 calc R . .
C73 C 1.5585(3) 0.40504(16) 0.22330(14) 0.0475(7) Uani 1 1 d . . .
H73A H 1.4732 0.3806 0.2117 0.057 Uiso 1 1 calc R . .
C74 C 2.0410(4) 0.4125(2) 0.29104(17) 0.0596(9) Uani 1 1 d . . .
H74A H 2.0267 0.4490 0.3155 0.072 Uiso 1 1 calc R . .
H74B H 2.0895 0.4286 0.2608 0.072 Uiso 1 1 calc R . .
C75 C 2.1258(4) 0.36776(19) 0.32093(15) 0.0540(8) Uani 1 1 d . . .
C76 C 2.2497(4) 0.3527(2) 0.30077(18) 0.0707(11) Uani 1 1 d . . .
H76A H 2.2769 0.3692 0.2686 0.085 Uiso 1 1 calc R . .
C77 C 2.3325(5) 0.3135(3) 0.3281(2) 0.0805(14) Uani 1 1 d . . .
H77A H 2.4167 0.3050 0.3150 0.097 Uiso 1 1 calc R . .
C78 C 2.2917(5) 0.2869(2) 0.3746(2) 0.0761(13) Uani 1 1 d . . .
H78A H 2.3453 0.2589 0.3921 0.091 Uiso 1 1 calc R . .
C79 C 2.1694(4) 0.3025(2) 0.39512(18) 0.0629(10) Uani 1 1 d . . .
H79A H 2.1414 0.2847 0.4267 0.076 Uiso 1 1 calc R . .
C80 C 2.0890(3) 0.34341(17) 0.36985(16) 0.0513(8) Uani 1 1 d . . .
C81 C 1.9689(4) 0.36803(18) 0.39733(19) 0.0626(10) Uani 1 1 d . . .
H81A H 1.9980 0.4120 0.4125 0.075 Uiso 1 1 calc R . .
H81B H 1.8909 0.3689 0.3701 0.075 Uiso 1 1 calc R . .
C82 C 1.8354(4) 0.27431(17) 0.42433(15) 0.0520(8) Uani 1 1 d . . .
C83 C 1.8465(4) 0.22481(19) 0.45840(17) 0.0600(9) Uani 1 1 d . . .
H83A H 1.9143 0.2296 0.4879 0.072 Uiso 1 1 calc R . .
C84 C 1.7566(4) 0.16834(19) 0.44832(17) 0.0601(9) Uani 1 1 d . . .
H84A H 1.7645 0.1351 0.4712 0.072 Uiso 1 1 calc R . .
C85 C 1.6547(3) 0.16027(16) 0.40467(15) 0.0466(7) Uani 1 1 d . . .
C86 C 1.6436(4) 0.21000(17) 0.37163(15) 0.0549(9) Uani 1 1 d . . .
H86A H 1.5743 0.2054 0.3426 0.066 Uiso 1 1 calc R . .
C87 C 1.7337(5) 0.26707(17) 0.38061(16) 0.0618(10) Uani 1 1 d . . .
H87A H 1.7260 0.3001 0.3575 0.074 Uiso 1 1 calc R . .
C88 C 1.5541(4) 0.10035(18) 0.39616(17) 0.0542(8) Uani 1 1 d . . .
C89 C -0.0429(4) 0.77300(17) 0.23640(15) 0.0536(8) Uani 1 1 d . . .
H89A H 0.0300 0.7592 0.2579 0.064 Uiso 1 1 calc R . .
C90 C -0.1494(4) 0.7278(2) 0.21360(16) 0.0618(10) Uani 1 1 d . . .
H90A H -0.1469 0.6845 0.2194 0.074 Uiso 1 1 calc R . .
C91 C -0.2604(4) 0.7465(2) 0.18203(16) 0.0593(9) Uani 1 1 d . . .
C92 C -0.2552(4) 0.8119(2) 0.17469(17) 0.0657(10) Uani 1 1 d . . .
H92A H -0.3270 0.8269 0.1535 0.079 Uiso 1 1 calc R . .
C93 C -0.1447(4) 0.85460(19) 0.19853(16) 0.0568(9) Uani 1 1 d . . .
H93A H -0.1437 0.8982 0.1931 0.068 Uiso 1 1 calc R . .
C94 C -0.3771(5) 0.6970(2) 0.15584(18) 0.0758(13) Uani 1 1 d . . .
H94A H -0.4600 0.7178 0.1471 0.091 Uiso 1 1 calc R . .
H94B H -0.4002 0.6647 0.1812 0.091 Uiso 1 1 calc R . .
C95 C -0.3336(5) 0.6652(2) 0.10500(18) 0.0775(13) Uani 1 1 d . . .
H95A H -0.2438 0.6498 0.1132 0.093 Uiso 1 1 calc R . .
H95B H -0.3215 0.6969 0.0782 0.093 Uiso 1 1 calc R . .
C96 C -0.4409(5) 0.6078(3) 0.07996(19) 0.0845(15) Uani 1 1 d . . .
H96A H -0.4521 0.5754 0.1061 0.101 Uiso 1 1 calc R . .
H96B H -0.5312 0.6228 0.0717 0.101 Uiso 1 1 calc R . .
C97 C -0.3917(4) 0.5788(2) 0.02875(17) 0.0663(11) Uani 1 1 d . . .
C98 C -0.4350(5) 0.5988(2) -0.02211(19) 0.0724(12) Uani 1 1 d . . .
H98A H -0.5008 0.6278 -0.0249 0.087 Uiso 1 1 calc R . .
C99 C -0.3800(4) 0.5753(2) -0.06836(17) 0.0628(10) Uani 1 1 d . . .
H99A H -0.4107 0.5887 -0.1020 0.075 Uiso 1 1 calc R . .
C100 C -0.2432(4) 0.51450(19) -0.01770(16) 0.0579(9) Uani 1 1 d . . .
H10B H -0.1766 0.4858 -0.0159 0.070 Uiso 1 1 calc R . .
C101 C -0.2951(5) 0.5352(2) 0.02970(17) 0.0663(10) Uani 1 1 d . . .
H10C H -0.2649 0.5198 0.0626 0.080 Uiso 1 1 calc R . .
C102 C 1.5474(4) 0.69455(18) 0.31375(17) 0.0644(11) Uani 1 1 d . . .
H10D H 1.5576 0.6531 0.3237 0.077 Uiso 1 1 calc R . .
C103 C 1.6387(5) 0.74522(18) 0.33866(17) 0.0660(11) Uani 1 1 d . . .
H10E H 1.7080 0.7376 0.3651 0.079 Uiso 1 1 calc R . .
C104 C 1.6284(4) 0.80761(16) 0.32462(14) 0.0469(7) Uani 1 1 d . . .
C105 C 1.5234(4) 0.81484(17) 0.28507(15) 0.0527(8) Uani 1 1 d . . .
H10F H 1.5125 0.8557 0.2738 0.063 Uiso 1 1 calc R . .
C106 C 1.4343(4) 0.76193(17) 0.26207(14) 0.0505(8) Uani 1 1 d . . .
H10G H 1.3637 0.7683 0.2357 0.061 Uiso 1 1 calc R . .
C107 C 1.7231(4) 0.86474(19) 0.35196(17) 0.0610(9) Uani 1 1 d . . .
H10H H 1.6712 0.8866 0.3781 0.073 Uiso 1 1 calc R . .
H10I H 1.7454 0.8945 0.3244 0.073 Uiso 1 1 calc R . .
C108 C 1.8583(4) 0.8514(2) 0.38123(19) 0.0718(12) Uani 1 1 d . . .
H10J H 1.9166 0.8344 0.3548 0.086 Uiso 1 1 calc R . .
H10K H 1.8384 0.8187 0.4066 0.086 Uiso 1 1 calc R . .
C109 C 1.9398(4) 0.9124(3) 0.4129(2) 0.0801(14) Uani 1 1 d . . .
H10L H 2.0368 0.9053 0.4208 0.096 Uiso 1 1 calc R . .
H10M H 1.9383 0.9485 0.3902 0.096 Uiso 1 1 calc R . .
C110 C 1.8786(4) 0.92900(19) 0.46570(18) 0.0594(10) Uani 1 1 d . . .
C111 C 1.7850(4) 0.97384(19) 0.47039(16) 0.0572(9) Uani 1 1 d . . .
H11B H 1.7580 0.9958 0.4404 0.069 Uiso 1 1 calc R . .
C112 C 1.7319(4) 0.98572(17) 0.51982(16) 0.0533(8) Uani 1 1 d . . .
H11C H 1.6678 1.0155 0.5220 0.064 Uiso 1 1 calc R . .
C113 C 1.9129(4) 0.8982(2) 0.51186(19) 0.0708(12) Uani 1 1 d . . .
H11D H 1.9745 0.8673 0.5104 0.085 Uiso 1 1 calc R . .
C114 C 1.8570(4) 0.9128(2) 0.55994(19) 0.0662(11) Uani 1 1 d . . .
H11E H 1.8822 0.8913 0.5904 0.079 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 O13 127.45(15) . . ?
O1 Zn1 O11 115.42(13) . . ?
O13 Zn1 O11 112.31(13) . . ?
O1 Zn1 N1 97.20(12) . . ?
O13 Zn1 N1 94.38(11) . . ?
O11 Zn1 N1 100.72(11) . . ?
O24 Zn2 O12 126.94(12) 1_465 . ?
O24 Zn2 O14 96.17(12) 1_465 . ?
O12 Zn2 O14 125.07(11) . . ?
O24 Zn2 N4 108.04(12) 1_465 2_776 ?
O12 Zn2 N4 99.19(11) . 2_776 ?
O14 Zn2 N4 96.95(12) . 2_776 ?
O24 Zn2 C88 27.62(11) 1_465 1_465 ?
O12 Zn2 C88 109.19(11) . 1_465 ?
O14 Zn2 C88 121.86(12) . 1_465 ?
N4 Zn2 C88 93.26(12) 2_776 1_465 ?
O5 Zn3 O18 119.50(13) . 1_645 ?
O5 Zn3 O20 119.69(11) . . ?
O18 Zn3 O20 98.81(11) 1_645 . ?
O5 Zn3 N2 106.91(13) . 2_665 ?
O18 Zn3 N2 111.47(12) 1_645 2_665 ?
O20 Zn3 N2 98.56(12) . 2_665 ?
O5 Zn3 O17 85.18(11) . 1_645 ?
O18 Zn3 O17 56.58(10) 1_645 1_645 ?
O20 Zn3 O17 152.90(10) . 1_645 ?
N2 Zn3 O17 82.61(12) 2_665 1_645 ?
O5 Zn3 C66 104.64(12) . 1_645 ?
O18 Zn3 C66 29.04(12) 1_645 1_645 ?
O20 Zn3 C66 126.39(12) . 1_645 ?
N2 Zn3 C66 95.58(12) 2_665 1_645 ?
O17 Zn3 C66 27.69(11) 1_645 1_645 ?
O6 Zn4 O19 106.63(11) . . ?
O6 Zn4 O7 136.54(12) . . ?
O19 Zn4 O7 102.79(11) . . ?
O6 Zn4 N3 99.47(11) . . ?
O19 Zn4 N3 97.67(11) . . ?
O7 Zn4 N3 107.56(12) . . ?
O6 Zn4 O8 86.90(11) . . ?
O19 Zn4 O8 158.75(11) . . ?
O7 Zn4 O8 57.40(10) . . ?
N3 Zn4 O8 96.08(12) . . ?
O6 Zn4 C23 112.82(12) . . ?
O19 Zn4 C23 131.49(11) . . ?
O7 Zn4 C23 28.92(11) . . ?
N3 Zn4 C23 102.40(11) . . ?
O8 Zn4 C23 28.52(10) . . ?
C1 O1 Zn1 111.8(3) . . ?
C5 O3 C8 118.4(3) . . ?
C16 O4 C15 117.2(3) . . ?
C22 O5 Zn3 143.0(3) . . ?
C22 O6 Zn4 130.2(2) . . ?
C23 O7 Zn4 101.6(2) . . ?
C23 O8 Zn4 80.2(2) . . ?
C27 O9 C30 116.7(2) . . ?
C38 O10 C37 117.4(2) . . ?
C44 O11 Zn1 131.0(2) . . ?
C44 O12 Zn2 142.5(2) . . ?
C45 O13 Zn1 136.3(3) . . ?
C45 O14 Zn2 134.0(2) . . ?
C49 O15 C52 117.6(3) . . ?
C60 O16 C59 117.7(3) . . ?
C66 O17 Zn3 76.8(2) . 1_465 ?
C66 O18 Zn3 103.7(2) . 1_465 ?
C67 O19 Zn4 128.8(2) . . ?
C67 O20 Zn3 137.5(2) . . ?
C71 O21 C74 116.8(3) . . ?
C82 O22 C81 117.3(3) . . ?
C88 O24 Zn2 108.4(2) . 1_645 ?
C89 N1 C93 117.5(3) . . ?
C89 N1 Zn1 120.8(2) . . ?
C93 N1 Zn1 121.5(2) . . ?
C99 N2 C100 117.8(3) . . ?
C99 N2 Zn3 120.5(3) . 2_665 ?
C100 N2 Zn3 120.9(3) . 2_665 ?
C102 N3 C106 116.9(3) . . ?
C102 N3 Zn4 119.4(2) . . ?
C106 N3 Zn4 123.7(2) . . ?
C112 N4 C114 116.7(4) . . ?
C112 N4 Zn2 121.8(2) . 2_776 ?
C114 N4 Zn2 121.3(3) . 2_776 ?
O2 C1 O1 122.2(4) . . ?
O2 C1 C2 122.2(4) . . ?
O1 C1 C2 115.6(4) . . ?
C3 C2 C7 117.4(3) . . ?
C3 C2 C1 119.9(3) . . ?
C7 C2 C1 122.7(3) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
O3 C5 C4 125.2(3) . . ?
O3 C5 C6 115.7(3) . . ?
C4 C5 C6 119.0(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
O3 C8 C9 107.2(3) . . ?
O3 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O3 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 C8 122.2(3) . . ?
C10 C9 C8 119.1(4) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 119.0(4) . . ?
C13 C14 C15 118.8(4) . . ?
C9 C14 C15 122.2(4) . . ?
O4 C15 C14 109.3(3) . . ?
O4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
O4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O4 C16 C21 123.3(3) . . ?
O4 C16 C17 116.5(3) . . ?
C21 C16 C17 120.2(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C22 121.8(3) . . ?
C20 C19 C22 120.0(3) . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C16 C21 C20 118.6(3) . . ?
C16 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
O6 C22 O5 124.8(3) . . ?
O6 C22 C19 117.0(3) . . ?
O5 C22 C19 118.2(3) . . ?
O8 C23 O7 120.7(3) . . ?
O8 C23 C24 121.0(3) . . ?
O7 C23 C24 118.2(3) . . ?
O8 C23 Zn4 71.3(2) . . ?
O7 C23 Zn4 49.46(17) . . ?
C24 C23 Zn4 166.4(3) . . ?
C25 C24 C29 117.6(3) . . ?
C25 C24 C23 121.1(3) . . ?
C29 C24 C23 121.2(3) . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
O9 C27 C28 117.0(3) . . ?
O9 C27 C26 124.3(3) . . ?
C28 C27 C26 118.7(3) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C24 C29 C28 121.5(3) . . ?
C24 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
O9 C30 C31 110.7(3) . . ?
O9 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C30 122.1(3) . . ?
C36 C31 C30 118.3(3) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H32A 119.6 . . ?
C33 C32 H32A 119.6 . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C31 119.0(3) . . ?
C35 C36 C37 119.7(3) . . ?
C31 C36 C37 121.3(3) . . ?
O10 C37 C36 108.7(3) . . ?
O10 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
O10 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O10 C38 C43 116.2(3) . . ?
O10 C38 C39 123.8(3) . . ?
C43 C38 C39 120.0(3) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C40 C41 C42 118.5(3) . . ?
C40 C41 C44 120.2(3) . . ?
C42 C41 C44 121.3(3) . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C38 119.8(3) . . ?
C42 C43 H43A 120.1 . . ?
C38 C43 H43A 120.1 . . ?
O12 C44 O11 124.8(3) . . ?
O12 C44 C41 118.5(3) . . ?
O11 C44 C41 116.7(3) . . ?
O14 C45 O13 125.0(3) . . ?
O14 C45 C46 119.2(3) . . ?
O13 C45 C46 115.7(3) . . ?
C47 C46 C51 118.3(3) . . ?
C47 C46 C45 119.5(3) . . ?
C51 C46 C45 122.2(3) . . ?
C46 C47 C48 121.4(3) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48A 120.3 . . ?
C47 C48 H48A 120.3 . . ?
O15 C49 C48 123.8(3) . . ?
O15 C49 C50 116.3(3) . . ?
C48 C49 C50 119.9(3) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 H50A 120.2 . . ?
C49 C50 H50A 120.2 . . ?
C50 C51 C46 120.6(3) . . ?
C50 C51 H51A 119.7 . . ?
C46 C51 H51A 119.7 . . ?
O15 C52 C53 108.2(3) . . ?
O15 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O15 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C54 C53 C58 119.3(4) . . ?
C54 C53 C52 118.9(4) . . ?
C58 C53 C52 121.8(3) . . ?
C53 C54 C55 120.6(5) . . ?
C53 C54 H54A 119.7 . . ?
C55 C54 H54A 119.7 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55A 119.9 . . ?
C54 C55 H55A 119.9 . . ?
C55 C56 C57 119.2(5) . . ?
C55 C56 H56A 120.4 . . ?
C57 C56 H56A 120.4 . . ?
C58 C57 C56 122.1(5) . . ?
C58 C57 H57A 118.9 . . ?
C56 C57 H57A 118.9 . . ?
C57 C58 C53 118.5(4) . . ?
C57 C58 C59 120.1(4) . . ?
C53 C58 C59 121.3(3) . . ?
O16 C59 C58 112.5(3) . . ?
O16 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
O16 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 O16 124.1(4) . . ?
C61 C60 C65 120.7(3) . . ?
O16 C60 C65 115.1(3) . . ?
C60 C61 C62 118.7(4) . . ?
C60 C61 H61A 120.7 . . ?
C62 C61 H61A 120.7 . . ?
C63 C62 C61 121.5(4) . . ?
C63 C62 H62A 119.2 . . ?
C61 C62 H62A 119.2 . . ?
C62 C63 C64 118.4(3) . . ?
C62 C63 C66 122.7(3) . . ?
C64 C63 C66 118.8(4) . . ?
C65 C64 C63 121.2(4) . . ?
C65 C64 H64A 119.4 . . ?
C63 C64 H64A 119.4 . . ?
C64 C65 C60 119.4(4) . . ?
C64 C65 H65A 120.3 . . ?
C60 C65 H65A 120.3 . . ?
O17 C66 O18 122.4(3) . . ?
O17 C66 C63 120.6(4) . . ?
O18 C66 C63 117.0(3) . . ?
O17 C66 Zn3 75.5(2) . 1_465 ?
O18 C66 Zn3 47.30(17) . 1_465 ?
C63 C66 Zn3 161.9(3) . 1_465 ?
O20 C67 O19 124.8(3) . . ?
O20 C67 C68 119.0(3) . . ?
O19 C67 C68 116.2(3) . . ?
C69 C68 C73 118.4(3) . . ?
C69 C68 C67 120.1(3) . . ?
C73 C68 C67 121.5(3) . . ?
C68 C69 C70 121.6(3) . . ?
C68 C69 H69A 119.2 . . ?
C70 C69 H69A 119.2 . . ?
C69 C70 C71 119.6(3) . . ?
C69 C70 H70A 120.2 . . ?
C71 C70 H70A 120.2 . . ?
O21 C71 C72 115.7(3) . . ?
O21 C71 C70 124.9(3) . . ?
C72 C71 C70 119.4(3) . . ?
C73 C72 C71 120.4(3) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C72 C73 C68 120.6(3) . . ?
C72 C73 H73A 119.7 . . ?
C68 C73 H73A 119.7 . . ?
O21 C74 C75 107.5(3) . . ?
O21 C74 H74A 110.2 . . ?
C75 C74 H74A 110.2 . . ?
O21 C74 H74B 110.2 . . ?
C75 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C76 C75 C80 118.5(4) . . ?
C76 C75 C74 119.0(4) . . ?
C80 C75 C74 122.4(3) . . ?
C77 C76 C75 120.5(4) . . ?
C77 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C78 C77 C76 120.5(4) . . ?
C78 C77 H77A 119.7 . . ?
C76 C77 H77A 119.7 . . ?
C77 C78 C79 119.0(4) . . ?
C77 C78 H78A 120.5 . . ?
C79 C78 H78A 120.5 . . ?
C80 C79 C78 121.3(4) . . ?
C80 C79 H79A 119.4 . . ?
C78 C79 H79A 119.4 . . ?
C79 C80 C75 120.0(4) . . ?
C79 C80 C81 120.4(4) . . ?
C75 C80 C81 119.3(3) . . ?
O22 C81 C80 113.5(3) . . ?
O22 C81 H81A 108.9 . . ?
C80 C81 H81A 108.9 . . ?
O22 C81 H81B 108.9 . . ?
C80 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
O22 C82 C83 115.6(3) . . ?
O22 C82 C87 124.2(4) . . ?
C83 C82 C87 120.0(3) . . ?
C82 C83 C84 119.6(4) . . ?
C82 C83 H83A 120.2 . . ?
C84 C83 H83A 120.2 . . ?
C83 C84 C85 121.1(4) . . ?
C83 C84 H84A 119.5 . . ?
C85 C84 H84A 119.5 . . ?
C86 C85 C84 118.7(3) . . ?
C86 C85 C88 120.9(3) . . ?
C84 C85 C88 120.2(3) . . ?
C85 C86 C87 121.3(4) . . ?
C85 C86 H86A 119.4 . . ?
C87 C86 H86A 119.4 . . ?
C82 C87 C86 119.3(4) . . ?
C82 C87 H87A 120.4 . . ?
C86 C87 H87A 120.4 . . ?
O23 C88 O24 122.5(4) . . ?
O23 C88 C85 120.7(4) . . ?
O24 C88 C85 116.8(3) . . ?
O23 C88 Zn2 79.0(2) . 1_645 ?
O24 C88 Zn2 43.97(17) . 1_645 ?
C85 C88 Zn2 158.3(3) . 1_645 ?
N1 C89 C90 123.2(4) . . ?
N1 C89 H89A 118.4 . . ?
C90 C89 H89A 118.4 . . ?
C91 C90 C89 120.1(4) . . ?
C91 C90 H90A 119.9 . . ?
C89 C90 H90A 119.9 . . ?
C90 C91 C92 116.4(4) . . ?
C90 C91 C94 120.6(4) . . ?
C92 C91 C94 123.0(4) . . ?
C93 C92 C91 120.4(4) . . ?
C93 C92 H92A 119.8 . . ?
C91 C92 H92A 119.8 . . ?
N1 C93 C92 122.4(4) . . ?
N1 C93 H93A 118.8 . . ?
C92 C93 H93A 118.8 . . ?
C91 C94 C95 110.3(3) . . ?
C91 C94 H94A 109.6 . . ?
C95 C94 H94A 109.6 . . ?
C91 C94 H94B 109.6 . . ?
C95 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C94 C95 C96 113.0(4) . . ?
C94 C95 H95A 109.0 . . ?
C96 C95 H95A 109.0 . . ?
C94 C95 H95B 109.0 . . ?
C96 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
C97 C96 C95 110.2(4) . . ?
C97 C96 H96A 109.6 . . ?
C95 C96 H96A 109.6 . . ?
C97 C96 H96B 109.6 . . ?
C95 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C101 C97 C98 116.9(4) . . ?
C101 C97 C96 122.3(4) . . ?
C98 C97 C96 120.7(5) . . ?
C99 C98 C97 119.8(4) . . ?
C99 C98 H98A 120.1 . . ?
C97 C98 H98A 120.1 . . ?
N2 C99 C98 122.5(4) . . ?
N2 C99 H99A 118.8 . . ?
C98 C99 H99A 118.8 . . ?
N2 C100 C101 122.7(4) . . ?
N2 C100 H10B 118.7 . . ?
C101 C100 H10B 118.7 . . ?
C100 C101 C97 120.3(4) . . ?
C100 C101 H10C 119.9 . . ?
C97 C101 H10C 119.9 . . ?
N3 C102 C103 123.1(3) . . ?
N3 C102 H10D 118.5 . . ?
C103 C102 H10D 118.5 . . ?
C104 C103 C102 120.4(3) . . ?
C104 C103 H10E 119.8 . . ?
C102 C103 H10E 119.8 . . ?
C103 C104 C105 116.3(3) . . ?
C103 C104 C107 122.3(3) . . ?
C105 C104 C107 121.4(3) . . ?
C106 C105 C104 120.4(3) . . ?
C106 C105 H10F 119.8 . . ?
C104 C105 H10F 119.8 . . ?
N3 C106 C105 123.0(3) . . ?
N3 C106 H10G 118.5 . . ?
C105 C106 H10G 118.5 . . ?
C104 C107 C108 116.9(3) . . ?
C104 C107 H10H 108.1 . . ?
C108 C107 H10H 108.1 . . ?
C104 C107 H10I 108.1 . . ?
C108 C107 H10I 108.1 . . ?
H10H C107 H10I 107.3 . . ?
C107 C108 C109 112.5(4) . . ?
C107 C108 H10J 109.1 . . ?
C109 C108 H10J 109.1 . . ?
C107 C108 H10K 109.1 . . ?
C109 C108 H10K 109.1 . . ?
H10J C108 H10K 107.8 . . ?
C110 C109 C108 112.1(4) . . ?
C110 C109 H10L 109.2 . . ?
C108 C109 H10L 109.2 . . ?
C110 C109 H10M 109.2 . . ?
C108 C109 H10M 109.2 . . ?
H10L C109 H10M 107.9 . . ?
C111 C110 C113 116.8(4) . . ?
C111 C110 C109 122.8(4) . . ?
C113 C110 C109 120.4(4) . . ?
C110 C111 C112 119.4(4) . . ?
C110 C111 H11B 120.3 . . ?
C112 C111 H11B 120.3 . . ?
N4 C112 C111 123.7(3) . . ?
N4 C112 H11C 118.1 . . ?
C111 C112 H11C 118.1 . . ?
C110 C113 C114 120.7(4) . . ?
C110 C113 H11D 119.7 . . ?
C114 C113 H11D 119.7 . . ?
N4 C114 C113 122.6(4) . . ?
N4 C114 H11E 118.7 . . ?
C113 C114 H11E 118.7 . . ?
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 1.937(3) . ?
Zn1 O13 1.936(3) . ?
Zn1 O11 1.940(2) . ?
Zn1 N1 2.076(3) . ?
Zn2 O24 1.916(3) 1_465 ?
Zn2 O12 1.956(2) . ?
Zn2 O14 1.999(2) . ?
Zn2 N4 2.068(3) 2_776 ?
Zn2 C88 2.619(4) 1_465 ?
Zn3 O5 1.936(3) . ?
Zn3 O18 1.945(3) 1_645 ?
Zn3 O20 1.996(2) . ?
Zn3 N2 2.049(3) 2_665 ?
Zn3 O17 2.558(3) 1_645 ?
Zn3 C66 2.572(4) 1_645 ?
Zn4 O6 1.931(2) . ?
Zn4 O19 1.970(2) . ?
Zn4 O7 1.978(3) . ?
Zn4 N3 2.054(3) . ?
Zn4 O8 2.450(3) . ?
Zn4 C23 2.549(4) . ?
O1 C1 1.266(5) . ?
O2 C1 1.227(5) . ?
O3 C5 1.369(4) . ?
O3 C8 1.431(4) . ?
O4 C16 1.368(4) . ?
O4 C15 1.419(4) . ?
O5 C22 1.248(4) . ?
O6 C22 1.253(4) . ?
O7 C23 1.259(4) . ?
O8 C23 1.235(4) . ?
O9 C27 1.361(4) . ?
O9 C30 1.435(4) . ?
O10 C38 1.363(4) . ?
O10 C37 1.438(4) . ?
O11 C44 1.265(4) . ?
O12 C44 1.249(4) . ?
O13 C45 1.255(4) . ?
O14 C45 1.243(4) . ?
O15 C49 1.369(4) . ?
O15 C52 1.456(4) . ?
O16 C60 1.379(4) . ?
O16 C59 1.425(5) . ?
O17 C66 1.228(5) . ?
O17 Zn3 2.558(3) 1_465 ?
O18 C66 1.285(4) . ?
O18 Zn3 1.945(3) 1_465 ?
O19 C67 1.260(4) . ?
O20 C67 1.253(4) . ?
O21 C71 1.363(4) . ?
O21 C74 1.459(4) . ?
O22 C82 1.373(4) . ?
O22 C81 1.414(5) . ?
O23 C88 1.241(5) . ?
O24 C88 1.279(4) . ?
O24 Zn2 1.916(3) 1_645 ?
N1 C89 1.332(4) . ?
N1 C93 1.337(4) . ?
N2 C99 1.333(5) . ?
N2 C100 1.342(5) . ?
N2 Zn3 2.049(3) 2_665 ?
N3 C102 1.333(4) . ?
N3 C106 1.335(4) . ?
N4 C112 1.333(5) . ?
N4 C114 1.344(5) . ?
N4 Zn2 2.068(3) 2_776 ?
C1 C2 1.506(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.373(5) . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(5) . ?
C6 C7 1.364(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.495(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.388(5) . ?
C9 C10 1.395(5) . ?
C10 C11 1.365(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.367(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.379(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.503(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.381(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.372(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.385(5) . ?
C19 C22 1.483(4) . ?
C20 C21 1.387(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C23 C24 1.488(5) . ?
C24 C25 1.376(5) . ?
C24 C29 1.374(5) . ?
C25 C26 1.380(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.374(5) . ?
C28 C29 1.375(5) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.498(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.387(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.387(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.387(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.387(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.498(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.393(5) . ?
C38 C39 1.391(4) . ?
C39 C40 1.382(5) . ?
C39 H39A 0.9300 . ?
C40 C41 1.392(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.394(4) . ?
C41 C44 1.484(4) . ?
C42 C43 1.379(4) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
C45 C46 1.493(4) . ?
C46 C47 1.386(5) . ?
C46 C51 1.396(5) . ?
C47 C48 1.384(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.378(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.395(5) . ?
C50 C51 1.383(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.494(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.390(6) . ?
C53 C58 1.399(5) . ?
C54 C55 1.386(7) . ?
C54 H54A 0.9300 . ?
C55 C56 1.364(8) . ?
C55 H55A 0.9300 . ?
C56 C57 1.380(7) . ?
C56 H56A 0.9300 . ?
C57 C58 1.378(6) . ?
C57 H57A 0.9300 . ?
C58 C59 1.512(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.385(5) . ?
C60 C65 1.382(6) . ?
C61 C62 1.396(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.372(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.396(5) . ?
C63 C66 1.490(5) . ?
C64 C65 1.378(5) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 Zn3 2.572(4) 1_465 ?
C67 C68 1.495(4) . ?
C68 C69 1.377(5) . ?
C68 C73 1.395(5) . ?
C69 C70 1.380(5) . ?
C69 H69A 0.9300 . ?
C70 C71 1.386(5) . ?
C70 H70A 0.9300 . ?
C71 C72 1.388(5) . ?
C72 C73 1.373(5) . ?
C72 H72A 0.9300 . ?
C73 H73A 0.9300 . ?
C74 C75 1.503(5) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.393(5) . ?
C75 C80 1.395(5) . ?
C76 C77 1.380(6) . ?
C76 H76A 0.9300 . ?
C77 C78 1.371(7) . ?
C77 H77A 0.9300 . ?
C78 C79 1.386(6) . ?
C78 H78A 0.9300 . ?
C79 C80 1.367(5) . ?
C79 H79A 0.9300 . ?
C80 C81 1.512(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.383(5) . ?
C82 C87 1.385(5) . ?
C83 C84 1.377(5) . ?
C83 H83A 0.9300 . ?
C84 C85 1.385(5) . ?
C84 H84A 0.9300 . ?
C85 C86 1.371(5) . ?
C85 C88 1.485(5) . ?
C86 C87 1.386(5) . ?
C86 H86A 0.9300 . ?
C87 H87A 0.9300 . ?
C88 Zn2 2.619(4) 1_645 ?
C89 C90 1.369(5) . ?
C89 H89A 0.9300 . ?
C90 C91 1.381(6) . ?
C90 H90A 0.9300 . ?
C91 C92 1.388(6) . ?
C91 C94 1.509(5) . ?
C92 C93 1.373(5) . ?
C92 H92A 0.9300 . ?
C93 H93A 0.9300 . ?
C94 C95 1.493(6) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.550(6) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.500(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C101 1.378(6) . ?
C97 C98 1.394(6) . ?
C98 C99 1.381(6) . ?
C98 H98A 0.9300 . ?
C99 H99A 0.9300 . ?
C100 C101 1.372(6) . ?
C100 H10B 0.9300 . ?
C101 H10C 0.9300 . ?
C102 C103 1.373(5) . ?
C102 H10D 0.9300 . ?
C103 C104 1.385(5) . ?
C103 H10E 0.9300 . ?
C104 C105 1.376(5) . ?
C104 C107 1.502(5) . ?
C105 C106 1.379(5) . ?
C105 H10F 0.9300 . ?
C106 H10G 0.9300 . ?
C107 C108 1.503(6) . ?
C107 H10H 0.9700 . ?
C107 H10I 0.9700 . ?
C108 C109 1.546(6) . ?
C108 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
C109 C110 1.508(6) . ?
C109 H10L 0.9700 . ?
C109 H10M 0.9700 . ?
C110 C111 1.382(5) . ?
C110 C113 1.379(6) . ?
C111 C112 1.378(5) . ?
C111 H11B 0.9300 . ?
C112 H11C 0.9300 . ?
C113 C114 1.372(6) . ?
C113 H11D 0.9300 . ?
C114 H11E 0.9300 . ?
