#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:40:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/88/4348893.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_4348893
loop_
_publ_author_name
'Liu, Bo'
'Jiang, Ya-Hui'
'Li, Zhi-Sen'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Selective CO2 adsorption in a microporous metal--organic framework with
 suitable pore sizes and open metal sites
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              550
_journal_paper_doi               10.1039/C5QI00025D
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety
'C92 H42 O43 Zn8, 10(C3 H7 N O), 4(C2 H8 N), 2(H2 O)'
_chemical_formula_sum            'C130 H148 N14 O55 Zn8'
_chemical_formula_weight         3309.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-12 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.943(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.123(4)
_cell_length_b                   33.380(9)
_cell_length_c                   16.833(3)
_cell_measurement_reflns_used    8227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.25
_cell_volume                     7361(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38297
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.7708
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13772
_refine_ls_number_restraints     387
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                10244
_reflns_number_total             13772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00025d2.cif
_cod_data_source_block           1DMF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4348893
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.69052(5) 0.941990(18) 0.67795(4) 0.0294(2) Uani 1 1 d .
Zn2 Zn 0.90514(5) 0.912624(18) 0.64925(4) 0.0260(2) Uani 1 1 d .
Zn3 Zn 0.83236(5) 0.635058(18) 0.59789(4) 0.02545(19) Uani 1 1 d .
Zn4 Zn 1.00422(5) 0.71182(2) 0.58505(5) 0.0375(2) Uani 1 1 d .
C1 C 0.1894(4) 0.72205(19) 0.6118(5) 0.0419(16) Uani 1 1 d .
C2 C 0.2971(4) 0.73364(17) 0.6284(4) 0.0316(13) Uani 1 1 d .
C3 C 0.3495(4) 0.71109(18) 0.5912(4) 0.0383(15) Uani 1 1 d .
H3 H 0.3179 0.6889 0.5585 0.046 Uiso 1 1 calc R
C4 C 0.4485(4) 0.72030(19) 0.6009(4) 0.0387(15) Uani 1 1 d .
H4 H 0.4827 0.7048 0.5742 0.046 Uiso 1 1 calc R
C5 C 0.4963(4) 0.75262(17) 0.6503(4) 0.0324(14) Uani 1 1 d .
C6 C 0.4436(4) 0.77458(16) 0.6910(4) 0.0305(13) Uani 1 1 d .
H6 H 0.4767 0.7956 0.7270 0.037 Uiso 1 1 calc R
C7 C 0.3438(4) 0.76605(16) 0.6794(4) 0.0247(11) Uani 1 1 d .
C8 C 0.2918(4) 0.79280(16) 0.7218(4) 0.0264(12) Uani 1 1 d .
C9 C 0.2008(4) 0.81203(16) 0.6743(4) 0.0266(12) Uani 1 1 d .
H9 H 0.1700 0.8069 0.6159 0.032 Uiso 1 1 calc R
C10 C 0.3358(4) 0.80053(16) 0.8081(4) 0.0274(12) Uani 1 1 d .
H10 H 0.3968 0.7880 0.8407 0.033 Uiso 1 1 calc R
C11 C 0.2909(4) 0.82644(16) 0.8469(4) 0.0271(12) Uani 1 1 d .
C12 C 0.3358(4) 0.83251(18) 0.9423(4) 0.0306(13) Uani 1 1 d .
C13 C 0.2013(4) 0.84586(17) 0.7990(4) 0.0287(12) Uani 1 1 d .
H13 H 0.1717 0.8638 0.8252 0.034 Uiso 1 1 calc R
C14 C 0.1555(4) 0.83851(16) 0.7118(4) 0.0280(12) Uani 1 1 d .
C15 C 0.0564(4) 0.85786(17) 0.6603(4) 0.0310(13) Uani 1 1 d .
C16 C 0.6003(4) 0.76487(16) 0.6585(4) 0.0304(13) Uani 1 1 d .
C17 C 0.6258(4) 0.80511(16) 0.6666(4) 0.0316(13) Uani 1 1 d .
H17 H 0.5785 0.8238 0.6696 0.038 Uiso 1 1 calc R
C18 C 0.7206(4) 0.81800(17) 0.6703(4) 0.0313(13) Uani 1 1 d .
C19 C 0.7930(4) 0.79007(16) 0.6695(4) 0.0323(13) Uani 1 1 d .
H19 H 0.8578 0.7982 0.6742 0.039 Uiso 1 1 calc R
C20 C 0.7669(4) 0.74964(16) 0.6617(4) 0.0305(13) Uani 1 1 d .
C21 C 0.6721(4) 0.73778(17) 0.6559(4) 0.0336(14) Uani 1 1 d .
H21 H 0.6557 0.7107 0.6501 0.040 Uiso 1 1 calc R
C22 C 0.7453(4) 0.86153(17) 0.6764(4) 0.0310(13) Uani 1 1 d .
C23 C 0.8433(4) 0.71911(17) 0.6556(4) 0.0306(13) Uani 1 1 d .
C24 C 1.1125(4) 1.01794(16) 0.2503(4) 0.0265(12) Uani 1 1 d .
C25 C 1.0693(4) 0.97908(15) 0.2091(3) 0.0254(11) Uani 1 1 d .
C26 C 1.1282(4) 0.95369(16) 0.1803(3) 0.0260(11) Uani 1 1 d .
H26 H 1.1942 0.9611 0.1869 0.031 Uiso 1 1 calc R
C27 C 1.0895(4) 0.91810(15) 0.1426(4) 0.0242(11) Uani 1 1 d .
C28 C 0.9909(4) 0.90700(16) 0.1339(4) 0.0284(12) Uani 1 1 d .
H28 H 0.9651 0.8824 0.1092 0.034 Uiso 1 1 calc R
C29 C 0.9311(4) 0.93182(16) 0.1611(4) 0.0262(12) Uani 1 1 d .
C30 C 0.9727(4) 0.96804(16) 0.1999(4) 0.0269(12) Uani 1 1 d .
H30 H 0.9340 0.9849 0.2197 0.032 Uiso 1 1 calc R
C31 C 1.1524(4) 0.88989(16) 0.1114(4) 0.0266(12) Uani 1 1 d .
C32 C 0.8257(4) 0.92066(16) 0.1521(4) 0.0257(11) Uani 1 1 d .
C33 C 0.7631(4) 0.89705(17) 0.0840(4) 0.0335(14) Uani 1 1 d .
H33 H 0.7864 0.8889 0.0416 0.040 Uiso 1 1 calc R
C34 C 0.6681(5) 0.88584(19) 0.0794(4) 0.0396(15) Uani 1 1 d .
H34 H 0.6291 0.8687 0.0359 0.047 Uiso 1 1 calc R
C35 C 0.6289(4) 0.89984(18) 0.1392(4) 0.0309(13) Uani 1 1 d .
C36 C 0.6871(4) 0.92460(16) 0.2056(4) 0.0267(12) Uani 1 1 d .
C37 C 0.7861(4) 0.93384(16) 0.2117(4) 0.0260(12) Uani 1 1 d .
H37 H 0.8271 0.9494 0.2574 0.031 Uiso 1 1 calc R
C38 C 0.5280(5) 0.8825(2) 0.1358(4) 0.0410(16) Uani 1 1 d .
C39 C 0.6532(4) 0.94112(16) 0.2726(4) 0.0261(12) Uani 1 1 d .
C40 C 0.7094(4) 0.93469(16) 0.3583(4) 0.0278(12) Uani 1 1 d .
H40 H 0.7679 0.9189 0.3742 0.033 Uiso 1 1 calc R
C41 C 0.6801(4) 0.95131(16) 0.4211(3) 0.0252(11) Uani 1 1 d .
C42 C 0.5961(4) 0.97640(16) 0.3970(4) 0.0287(12) Uani 1 1 d .
H42 H 0.5775 0.9886 0.4387 0.034 Uiso 1 1 calc R
C43 C 0.5395(4) 0.98349(17) 0.3115(4) 0.0288(12) Uani 1 1 d .
C44 C 0.5686(4) 0.96573(17) 0.2507(4) 0.0278(12) Uani 1 1 d .
H44 H 0.5303 0.9704 0.1931 0.033 Uiso 1 1 calc R
C45 C 0.4503(5) 1.0109(2) 0.2848(4) 0.0397(15) Uani 1 1 d .
C46 C 0.7389(5) 0.94231(17) 0.5134(4) 0.0323(13) Uani 1 1 d .
C101 C 1.0131(13) 0.8172(5) 0.8881(11) 0.165(6) Uani 1 1 d DU
H10A H 0.9891 0.7914 0.8975 0.248 Uiso 1 1 d R
H10B H 1.0801 0.8218 0.9302 0.248 Uiso 1 1 d R
H10C H 1.0156 0.8180 0.8319 0.248 Uiso 1 1 d R
C102 C 0.9696(14) 0.8909(5) 0.8924(10) 0.162(5) Uani 1 1 d DU
H10D H 0.9229 0.9066 0.9087 0.243 Uiso 1 1 calc R
H10E H 0.9643 0.8984 0.8358 0.243 Uiso 1 1 calc R
H10F H 1.0380 0.8955 0.9321 0.243 Uiso 1 1 calc R
C103 C 0.8557(12) 0.8340(5) 0.8970(10) 0.151(5) Uani 1 1 d DU
H103 H 0.8432 0.8066 0.8962 0.182 Uiso 1 1 calc R
C201 C 0.9769(13) 0.6061(5) 0.9882(9) 0.153(5) Uani 1 1 d DU
H20A H 1.0445 0.5950 1.0104 0.230 Uiso 1 1 calc R
H20B H 0.9335 0.5910 1.0094 0.230 Uiso 1 1 calc R
H20C H 0.9791 0.6335 1.0063 0.230 Uiso 1 1 calc R
C202 C 0.8530(12) 0.5808(5) 0.8422(12) 0.172(6) Uani 1 1 d DU
H20D H 0.8599 0.5769 0.7881 0.259 Uiso 1 1 calc R
H20E H 0.7902 0.5946 0.8333 0.259 Uiso 1 1 calc R
H20F H 0.8524 0.5552 0.8682 0.259 Uiso 1 1 calc R
C203 C 0.9808(12) 0.6247(5) 0.8538(11) 0.144(5) Uani 1 1 d DU
H203 H 0.9569 0.6219 0.7945 0.173 Uiso 1 1 calc R
C301 C 0.6029(18) 0.6560(7) 0.7974(16) 0.263(9) Uani 1 1 d DU
H30A H 0.5533 0.6439 0.8163 0.394 Uiso 1 1 calc R
H30B H 0.6550 0.6368 0.8012 0.394 Uiso 1 1 calc R
H30C H 0.5702 0.6647 0.7391 0.394 Uiso 1 1 calc R
C302 C 0.7653(14) 0.6961(8) 0.8822(17) 0.269(9) Uani 1 1 d DU
H30D H 0.7796 0.7225 0.8672 0.404 Uiso 1 1 d R
H30E H 0.7906 0.6766 0.8530 0.404 Uiso 1 1 d R
H30F H 0.7980 0.6924 0.9429 0.404 Uiso 1 1 d R
C303 C 0.6031(12) 0.7146(7) 0.8971(15) 0.197(7) Uani 1 1 d DU
H303 H 0.6408 0.7328 0.9386 0.236 Uiso 1 1 calc R
C401 C 0.504(2) 0.5593(9) 0.973(2) 0.310(10) Uani 1 1 d DU
H40A H 0.5141 0.5531 1.0311 0.465 Uiso 1 1 d R
H40B H 0.4798 0.5359 0.9379 0.465 Uiso 1 1 d R
H40C H 0.4538 0.5803 0.9524 0.465 Uiso 1 1 d R
C402 C 0.655(2) 0.5351(8) 0.9723(18) 0.271(10) Uani 1 1 d DU
H40D H 0.7261 0.5413 0.9902 0.406 Uiso 1 1 d R
H40E H 0.6317 0.5226 0.9170 0.406 Uiso 1 1 d R
H40F H 0.6442 0.5173 1.0129 0.406 Uiso 1 1 d R
C403 C 0.6482(18) 0.6043(9) 0.987(2) 0.261(9) Uani 1 1 d DU
H403 H 0.6043 0.6257 0.9819 0.313 Uiso 1 1 calc R
C501 C 0.9268(19) 0.6017(8) 0.2081(18) 0.306(12) Uani 1 1 d DU
H50D H 0.9834 0.6162 0.2479 0.459 Uiso 1 1 d R
H50E H 0.8763 0.6203 0.1736 0.459 Uiso 1 1 d R
H50F H 0.9501 0.5855 0.1719 0.459 Uiso 1 1 d R
C502 C 0.7821(16) 0.5599(7) 0.2125(14) 0.273(10) Uani 1 1 d DU
H50A H 0.7910 0.5314 0.2183 0.409 Uiso 1 1 d R
H50B H 0.7605 0.5671 0.1532 0.409 Uiso 1 1 d R
H50C H 0.7312 0.5682 0.2342 0.409 Uiso 1 1 d R
C503 C 0.9267(17) 0.5755(10) 0.3466(13) 0.303(10) Uani 1 1 d DU
H503 H 0.9946 0.5830 0.3736 0.364 Uiso 1 1 calc R
N101 N 0.9448(11) 0.8486(4) 0.8933(7) 0.143(4) Uani 1 1 d DU
N201 N 0.9380(7) 0.6043(3) 0.8980(6) 0.098(3) Uani 1 1 d DU
N301 N 0.6509(15) 0.6919(6) 0.8539(11) 0.208(6) Uani 1 1 d DU
N401 N 0.5974(19) 0.5717(7) 0.9671(15) 0.235(7) Uani 1 1 d DU
N501 N 0.8819(16) 0.5820(6) 0.2575(12) 0.245(7) Uani 1 1 d DU
O1 O 0.1338(3) 0.70836(15) 0.5389(3) 0.0532(13) Uani 1 1 d .
O2 O 0.1522(3) 0.72641(15) 0.6680(3) 0.0508(12) Uani 1 1 d .
O3 O -0.0025(3) 0.84232(14) 0.5958(3) 0.0487(12) Uani 1 1 d .
O4 O 0.0394(3) 0.89096(12) 0.6902(3) 0.0392(10) Uani 1 1 d .
O5 O 0.2858(3) 0.85259(15) 0.9755(3) 0.0467(12) Uani 1 1 d .
O6 O 0.4210(4) 0.81733(16) 0.9819(3) 0.0542(13) Uani 1 1 d .
O7 O 0.6745(3) 0.88515(13) 0.6699(4) 0.0595(15) Uani 1 1 d .
O8 O 0.8336(3) 0.87144(12) 0.6887(3) 0.0393(10) Uani 1 1 d .
O9 O 0.9213(3) 0.73197(13) 0.6489(4) 0.0535(14) Uani 1 1 d .
O10 O 0.8204(3) 0.68327(12) 0.6586(3) 0.0432(11) Uani 1 1 d .
O11 O 1.0645(3) 1.03688(12) 0.2872(3) 0.0380(10) Uani 1 1 d .
O12 O 1.1950(3) 1.02894(14) 0.2458(3) 0.0470(12) Uani 1 1 d .
O13 O 1.2411(3) 0.90242(11) 0.1217(3) 0.0363(10) Uani 1 1 d .
O14 O 1.1162(3) 0.85787(13) 0.0807(3) 0.0443(11) Uani 1 1 d .
O15 O 0.5291(5) 0.84631(18) 0.1557(4) 0.0679(16) Uani 1 1 d .
O16 O 0.4509(4) 0.90205(19) 0.1114(4) 0.0703(17) Uani 1 1 d .
O17 O 0.3949(5) 1.0134(3) 0.2096(4) 0.105(3) Uani 1 1 d .
O18 O 0.4344(3) 1.02835(14) 0.3447(3) 0.0428(11) Uani 1 1 d .
O19 O 0.7041(4) 0.95534(16) 0.5659(3) 0.0492(12) Uani 1 1 d .
O20 O 0.8195(3) 0.92345(15) 0.5314(3) 0.0443(11) Uani 1 1 d .
O21 O 0.9705(4) 0.76754(14) 0.5200(3) 0.0534(12) Uani 1 1 d .
H21A H 0.9830 0.7657 0.4678 0.064 Uiso 1 1 d R
H21B H 1.0131 0.7880 0.5558 0.064 Uiso 1 1 d R
O22 O 0.6888(13) 0.9176(4) 0.8069(9) 0.101(5) Uani 0.50 1 d P
H22A H 0.6275 0.9266 0.8134 0.121 Uiso 0.50 1 d PR
H22B H 0.6897 0.8889 0.8059 0.121 Uiso 0.50 1 d PR
O101 O 0.7921(10) 0.8589(4) 0.9014(8) 0.173(4) Uani 1 1 d DU
O201 O 1.0552(11) 0.6483(4) 0.8917(9) 0.181(5) Uani 1 1 d DU
O301 O 0.5070(11) 0.7105(4) 0.8799(8) 0.172(4) Uani 1 1 d DU
O401 O 0.7415(16) 0.6170(6) 1.0118(13) 0.272(8) Uani 1 1 d DU
O501 O 0.882(2) 0.5598(10) 0.3958(14) 0.415(14) Uani 1 1 d DU
O1W O 0.6013(9) 0.8305(3) 0.8748(6) 0.152(4) Uani 1 1 d U
N701 N 0.2891(18) 0.9784(7) 1.0208(15) 0.260(9) Uani 1 1 d DU
H70G H 0.2603 0.9683 0.9675 0.313 Uiso 1 1 calc R
H70H H 0.3103 0.9576 1.0573 0.313 Uiso 1 1 calc R
N601 N 0.1761(11) 0.6936(4) 0.8368(9) 0.163(5) Uani 1 1 d DU
H60J H 0.1452 0.6989 0.7805 0.195 Uiso 1 1 calc R
H60K H 0.1362 0.6762 0.8508 0.195 Uiso 1 1 calc R
C601 C 0.2784(14) 0.6728(6) 0.8510(14) 0.198(7) Uani 1 1 d DU
H60G H 0.3227 0.6914 0.8386 0.297 Uiso 1 1 d R
H60H H 0.2685 0.6497 0.8146 0.297 Uiso 1 1 d R
H60I H 0.3087 0.6646 0.9099 0.297 Uiso 1 1 d R
C602 C 0.1810(19) 0.7323(6) 0.8859(16) 0.239(9) Uani 1 1 d DU
H60D H 0.1981 0.7269 0.9456 0.359 Uiso 1 1 d R
H60E H 0.1136 0.7435 0.8620 0.359 Uiso 1 1 d R
H60F H 0.2291 0.7510 0.8791 0.359 Uiso 1 1 d R
C701 C 0.3832(19) 1.0038(9) 1.0262(17) 0.271(10) Uani 1 1 d DU
H70A H 0.3653 1.0310 1.0321 0.407 Uiso 1 1 d R
H70B H 0.3933 1.0008 0.9731 0.407 Uiso 1 1 d R
H70C H 0.4451 0.9970 1.0730 0.407 Uiso 1 1 d R
C702 C 0.211(2) 1.0009(10) 1.0410(19) 0.301(12) Uani 1 1 d DU
H70D H 0.2138 0.9992 1.0988 0.451 Uiso 1 1 d R
H70E H 0.1490 0.9886 1.0031 0.451 Uiso 1 1 d R
H70F H 0.2119 1.0285 1.0254 0.451 Uiso 1 1 d 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Zn1 O12 126.9(2) . 3_776
O7 Zn1 O18 114.8(2) . 3_676
O12 Zn1 O18 110.7(2) 3_776 3_676
O7 Zn1 O19 101.7(2) . .
O12 Zn1 O19 99.4(2) 3_776 .
O18 Zn1 O19 95.78(19) 3_676 .
O7 Zn1 O22 71.1(4) . .
O12 Zn1 O22 81.5(5) 3_776 .
O18 Zn1 O22 92.1(4) 3_676 .
O19 Zn1 O22 171.2(4) . .
O4 Zn2 O20 126.88(18) 1_655 .
O4 Zn2 O11 98.28(17) 1_655 3_776
O20 Zn2 O11 109.0(2) . 3_776
O4 Zn2 O8 100.41(19) 1_655 .
O20 Zn2 O8 105.9(2) . .
O11 Zn2 O8 116.99(18) 3_776 .
O13 Zn3 O10 103.30(18) 4_576 .
O13 Zn3 O5 111.40(19) 4_576 4_675
O10 Zn3 O5 108.5(2) . 4_675
O13 Zn3 O16 99.6(2) 4_576 4_676
O10 Zn3 O16 132.6(2) . 4_676
O5 Zn3 O16 100.7(2) 4_675 4_676
O6 Zn4 O9 111.7(2) 4_675 .
O6 Zn4 O2 145.9(2) 4_675 1_655
O9 Zn4 O2 101.8(2) . 1_655
O6 Zn4 O21 91.9(2) 4_675 .
O9 Zn4 O21 85.3(2) . .
O2 Zn4 O21 96.7(2) 1_655 .
O6 Zn4 O15 87.9(2) 4_675 4_676
O9 Zn4 O15 90.76(19) . 4_676
O2 Zn4 O15 85.9(2) 1_655 4_676
O21 Zn4 O15 175.7(2) . 4_676
O6 Zn4 O1 88.0(2) 4_675 1_655
O9 Zn4 O1 158.52(18) . 1_655
O2 Zn4 O1 60.12(19) 1_655 1_655
O21 Zn4 O1 85.5(2) . 1_655
O15 Zn4 O1 98.83(19) 4_676 1_655
O6 Zn4 C1 118.0(2) 4_675 1_655
O9 Zn4 C1 130.2(2) . 1_655
O2 Zn4 C1 29.8(2) 1_655 1_655
O21 Zn4 C1 89.5(2) . 1_655
O15 Zn4 C1 94.4(2) 4_676 1_655
O1 Zn4 C1 30.4(2) 1_655 1_655
O2 C1 O1 119.4(5) . .
O2 C1 C2 121.1(6) . .
O1 C1 C2 119.5(6) . .
O2 C1 Zn4 56.4(3) . 1_455
O1 C1 Zn4 63.3(3) . 1_455
C2 C1 Zn4 172.8(4) . 1_455
C3 C2 C7 120.1(5) . .
C3 C2 C1 117.6(5) . .
C7 C2 C1 122.3(5) . .
C2 C3 C4 121.6(5) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 119.5(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 118.6(5) . .
C4 C5 C16 121.2(5) . .
C6 C5 C16 120.2(5) . .
C7 C6 C5 121.8(5) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 118.3(5) . .
C6 C7 C8 117.9(5) . .
C2 C7 C8 123.8(5) . .
C10 C8 C9 118.5(5) . .
C10 C8 C7 120.5(5) . .
C9 C8 C7 120.9(5) . .
C14 C9 C8 121.4(5) . .
C14 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C8 121.0(5) . .
C11 C10 H10 119.5 . .
C8 C10 H10 119.5 . .
C10 C11 C13 120.2(5) . .
C10 C11 C12 120.5(5) . .
C13 C11 C12 119.3(5) . .
O6 C12 O5 125.1(6) . .
O6 C12 C11 117.1(5) . .
O5 C12 C11 117.9(5) . .
C11 C13 C14 119.8(5) . .
C11 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 119.1(5) . .
C9 C14 C15 120.6(5) . .
C13 C14 C15 120.3(5) . .
O3 C15 O4 123.9(5) . .
O3 C15 C14 121.1(5) . .
O4 C15 C14 114.9(5) . .
C21 C16 C17 118.4(5) . .
C21 C16 C5 122.3(5) . .
C17 C16 C5 119.3(5) . .
C16 C17 C18 121.2(5) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C19 119.6(5) . .
C17 C18 C22 120.2(5) . .
C19 C18 C22 120.2(5) . .
C18 C19 C20 118.9(5) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C21 C20 C19 120.4(5) . .
C21 C20 C23 120.3(5) . .
C19 C20 C23 119.3(5) . .
C20 C21 C16 121.6(5) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
O8 C22 O7 125.0(5) . .
O8 C22 C18 118.1(5) . .
O7 C22 C18 116.9(5) . .
O9 C23 O10 126.5(5) . .
O9 C23 C20 117.2(5) . .
O10 C23 C20 116.2(5) . .
O11 C24 O12 124.9(5) . .
O11 C24 C25 118.0(5) . .
O12 C24 C25 117.1(5) . .
C30 C25 C26 119.8(5) . .
C30 C25 C24 120.3(4) . .
C26 C25 C24 119.9(5) . .
C27 C26 C25 120.3(5) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 119.5(5) . .
C26 C27 C31 121.2(5) . .
C28 C27 C31 119.3(5) . .
C29 C28 C27 121.1(5) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 118.3(5) . .
C28 C29 C32 122.0(5) . .
C30 C29 C32 119.7(5) . .
C25 C30 C29 121.0(5) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
O14 C31 O13 125.8(5) . .
O14 C31 C27 119.1(5) . .
O13 C31 C27 115.1(4) . .
C37 C32 C33 118.0(5) . .
C37 C32 C29 120.3(5) . .
C33 C32 C29 121.7(5) . .
C34 C33 C32 120.4(5) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 120.8(5) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.3(5) . .
C36 C35 C38 121.5(5) . .
C34 C35 C38 117.6(5) . .
C35 C36 C37 117.8(5) . .
C35 C36 C39 124.8(5) . .
C37 C36 C39 117.3(5) . .
C32 C37 C36 122.5(5) . .
C32 C37 H37 118.7 . .
C36 C37 H37 118.7 . .
O16 C38 O15 122.2(6) . .
O16 C38 C35 121.6(7) . .
O15 C38 C35 116.1(6) . .
C40 C39 C44 118.2(5) . .
C40 C39 C36 120.9(5) . .
C44 C39 C36 120.7(5) . .
C39 C40 C41 121.1(5) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C42 C41 C40 119.0(5) . .
C42 C41 C46 120.7(5) . .
C40 C41 C46 120.3(5) . .
C43 C42 C41 120.6(5) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 C42 119.1(5) . .
C44 C43 C45 119.8(5) . .
C42 C43 C45 121.1(5) . .
C43 C44 C39 121.9(5) . .
C43 C44 H44 119.1 . .
C39 C44 H44 119.1 . .
O17 C45 O18 124.4(6) . .
O17 C45 C43 120.0(6) . .
O18 C45 C43 115.4(6) . .
O20 C46 O19 125.3(6) . .
O20 C46 C41 117.5(5) . .
O19 C46 C41 117.1(5) . .
N101 C101 H10A 110.8 . .
N101 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N101 C101 H10C 108.0 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N101 C102 H10D 109.5 . .
N101 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N101 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O101 C103 N101 117.4(16) . .
O101 C103 H103 121.3 . .
N101 C103 H103 121.3 . .
N201 C201 H20A 109.5 . .
N201 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
N201 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
N201 C202 H20D 109.5 . .
N201 C202 H20E 109.5 . .
H20D C202 H20E 109.5 . .
N201 C202 H20F 109.5 . .
H20D C202 H20F 109.5 . .
H20E C202 H20F 109.5 . .
O201 C203 N201 120.2(16) . .
O201 C203 H203 119.9 . .
N201 C203 H203 119.9 . .
N301 C301 H30A 109.5 . .
N301 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
N301 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
N301 C302 H30D 107.9 . .
N301 C302 H30E 109.6 . .
H30D C302 H30E 109.5 . .
N301 C302 H30F 110.9 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
O301 C303 N301 120(2) . .
O301 C303 H303 119.9 . .
N301 C303 H303 119.9 . .
N401 C401 H40A 109.8 . .
N401 C401 H40B 108.7 . .
H40A C401 H40B 109.5 . .
N401 C401 H40C 109.9 . .
H40A C401 H40C 109.5 . .
H40B C401 H40C 109.5 . .
N401 C402 H40D 109.6 . .
N401 C402 H40E 109.3 . .
H40D C402 H40E 109.5 . .
N401 C402 H40F 109.5 . .
H40D C402 H40F 109.5 . .
H40E C402 H40F 109.5 . .
N401 C403 O401 140(3) . .
N401 C403 H403 109.9 . .
O401 C403 H403 109.9 . .
N501 C501 H50D 105.6 . .
N501 C501 H50E 105.4 . .
H50D C501 H50E 109.5 . .
N501 C501 H50F 117.2 . .
H50D C501 H50F 109.5 . .
H50E C501 H50F 109.5 . .
N501 C502 H50A 111.6 . .
N501 C502 H50B 105.7 . .
H50A C502 H50B 109.5 . .
N501 C502 H50C 111.0 . .
H50A C502 H50C 109.5 . .
H50B C502 H50C 109.5 . .
O501 C503 N501 126.9(16) . .
O501 C503 H503 116.6 . .
N501 C503 H503 116.6 . .
C103 N101 C101 112.9(14) . .
C103 N101 C102 124.9(15) . .
C101 N101 C102 122.2(15) . .
C203 N201 C201 121.0(14) . .
C203 N201 C202 111.1(13) . .
C201 N201 C202 127.9(15) . .
C303 N301 C302 117.2(14) . .
C303 N301 C301 124(2) . .
C302 N301 C301 116.3(18) . .
C403 N401 C401 133(2) . .
C403 N401 C402 117(3) . .
C401 N401 C402 105(2) . .
C501 N501 C503 126.0(18) . .
C501 N501 C502 118.6(14) . .
C503 N501 C502 114.7(12) . .
C1 O1 Zn4 86.3(4) . 1_455
C1 O2 Zn4 93.8(4) . 1_455
C15 O4 Zn2 119.7(4) . 1_455
C12 O5 Zn3 124.1(4) . 4_576
C12 O6 Zn4 145.0(5) . 4_576
C22 O7 Zn1 123.6(4) . .
C22 O8 Zn2 138.5(4) . .
C23 O9 Zn4 131.7(4) . .
C23 O10 Zn3 134.4(4) . .
C24 O11 Zn2 131.3(4) . 3_776
C24 O12 Zn1 133.0(4) . 3_776
C31 O13 Zn3 117.2(3) . 4_675
C38 O15 Zn4 135.4(5) . 4_575
C38 O16 Zn3 108.2(5) . 4_575
C45 O18 Zn1 120.2(4) . 3_676
C46 O19 Zn1 142.3(4) . .
C46 O20 Zn2 120.9(4) . .
Zn4 O21 H21A 109.5 . .
Zn4 O21 H21B 109.4 . .
H21A O21 H21B 109.5 . .
Zn1 O22 H22A 108.8 . .
Zn1 O22 H22B 109.2 . .
H22A O22 H22B 109.5 . .
C702 N701 C701 114(2) . .
C702 N701 H70G 108.7 . .
C701 N701 H70G 108.7 . .
C702 N701 H70H 108.7 . .
C701 N701 H70H 108.7 . .
H70G N701 H70H 107.6 . .
C602 N601 C601 116.8(17) . .
C602 N601 H60J 108.1 . .
C601 N601 H60J 108.1 . .
C602 N601 H60K 108.1 . .
C601 N601 H60K 108.1 . .
H60J N601 H60K 107.3 . .
N601 C601 H60G 108.8 . .
N601 C601 H60H 111.0 . .
H60G C601 H60H 109.5 . .
N601 C601 H60I 108.6 . .
H60G C601 H60I 109.5 . .
H60H C601 H60I 109.5 . .
N601 C602 H60D 110.6 . .
N601 C602 H60E 105.5 . .
H60D C602 H60E 109.5 . .
N601 C602 H60F 112.2 . .
H60D C602 H60F 109.5 . .
H60E C602 H60F 109.5 . .
N701 C701 H70A 105.6 . .
N701 C701 H70B 108.1 . .
H70A C701 H70B 109.5 . .
N701 C701 H70C 114.6 . .
H70A C701 H70C 109.5 . .
H70B C701 H70C 109.5 . .
N701 C702 H70D 116.8 . .
N701 C702 H70E 101.6 . .
H70D C702 H70E 109.5 . .
N701 C702 H70F 109.6 . .
H70D C702 H70F 109.5 . .
H70E C702 H70F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.909(4) .
Zn1 O12 1.911(4) 3_776
Zn1 O18 1.933(4) 3_676
Zn1 O19 2.016(4) .
Zn1 O22 2.326(12) .
Zn2 O4 1.902(4) 1_655
Zn2 O20 1.933(4) .
Zn2 O11 1.956(4) 3_776
Zn2 O8 1.963(4) .
Zn3 O13 1.942(4) 4_576
Zn3 O10 1.947(4) .
Zn3 O5 1.958(4) 4_675
Zn3 O16 2.026(5) 4_676
Zn4 O6 1.953(4) 4_675
Zn4 O9 1.980(4) .
Zn4 O2 2.091(5) 1_655
Zn4 O21 2.120(5) .
Zn4 O15 2.234(6) 4_676
Zn4 O1 2.243(5) 1_655
Zn4 C1 2.505(6) 1_655
C1 O2 1.249(8) .
C1 O1 1.270(8) .
C1 C2 1.492(8) .
C1 Zn4 2.505(6) 1_455
C2 C3 1.361(8) .
C2 C7 1.386(8) .
C3 C4 1.381(8) .
C3 H3 0.9300 .
C4 C5 1.375(8) .
C4 H4 0.9300 .
C5 C6 1.394(7) .
C5 C16 1.481(7) .
C6 C7 1.378(7) .
C6 H6 0.9300 .
C7 C8 1.496(7) .
C8 C10 1.374(8) .
C8 C9 1.391(8) .
C9 C14 1.375(7) .
C9 H9 0.9300 .
C10 C11 1.373(8) .
C10 H10 0.9300 .
C11 C13 1.382(7) .
C11 C12 1.504(8) .
C12 O6 1.245(7) .
C12 O5 1.247(7) .
C13 C14 1.387(8) .
C13 H13 0.9300 .
C14 C15 1.490(8) .
C15 O3 1.211(7) .
C15 O4 1.274(7) .
C16 C21 1.371(8) .
C16 C17 1.384(8) .
C17 C18 1.385(8) .
C17 H17 0.9300 .
C18 C19 1.387(8) .
C18 C22 1.489(8) .
C19 C20 1.392(7) .
C19 H19 0.9300 .
C20 C21 1.366(8) .
C20 C23 1.515(7) .
C21 H21 0.9300 .
C22 O8 1.230(7) .
C22 O7 1.246(7) .
C23 O9 1.226(7) .
C23 O10 1.245(7) .
C24 O11 1.249(6) .
C24 O12 1.251(7) .
C24 C25 1.490(7) .
C25 C30 1.366(7) .
C25 C26 1.394(7) .
C26 C27 1.361(8) .
C26 H26 0.9300 .
C27 C28 1.394(7) .
C27 C31 1.516(7) .
C28 C29 1.379(7) .
C28 H28 0.9300 .
C29 C30 1.395(7) .
C29 C32 1.487(7) .
C30 H30 0.9300 .
C31 O14 1.214(7) .
C31 O13 1.271(6) .
C32 C37 1.389(7) .
C32 C33 1.400(8) .
C33 C34 1.366(8) .
C33 H33 0.9300 .
C34 C35 1.399(8) .
C34 H34 0.9300 .
C35 C36 1.386(8) .
C35 C38 1.518(8) .
C36 C37 1.398(7) .
C36 C39 1.485(7) .
C37 H37 0.9300 .
C38 O16 1.202(9) .
C38 O15 1.253(9) .
C39 C40 1.379(8) .
C39 C44 1.382(7) .
C40 C41 1.387(8) .
C40 H40 0.9300 .
C41 C42 1.384(7) .
C41 C46 1.493(8) .
C42 C43 1.380(8) .
C42 H42 0.9300 .
C43 C44 1.372(8) .
C43 C45 1.484(8) .
C44 H44 0.9300 .
C45 O17 1.216(8) .
C45 O18 1.257(7) .
C46 O20 1.235(7) .
C46 O19 1.240(7) .
C101 N101 1.448(15) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 N101 1.456(14) .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C103 O101 1.246(9) .
C103 N101 1.373(14) .
C103 H103 0.9300 .
C201 N201 1.411(13) .
C201 H20A 0.9600 .
C201 H20B 0.9600 .
C201 H20C 0.9600 .
C202 N201 1.449(14) .
C202 H20D 0.9600 .
C202 H20E 0.9600 .
C202 H20F 0.9600 .
C203 O201 1.278(9) .
C203 N201 1.309(14) .
C203 H203 0.9300 .
C301 N301 1.523(16) .
C301 H30A 0.9600 .
C301 H30B 0.9600 .
C301 H30C 0.9600 .
C302 N301 1.510(15) .
C302 H30D 0.9599 .
C302 H30E 0.9600 .
C302 H30F 0.9600 .
C303 O301 1.285(10) .
C303 N301 1.386(16) .
C303 H303 0.9300 .
C401 N401 1.425(17) .
C401 H40A 0.9600 .
C401 H40B 0.9600 .
C401 H40C 0.9600 .
C402 N401 1.450(17) .
C402 H40D 0.9600 .
C402 H40E 0.9600 .
C402 H40F 0.9600 .
C403 N401 1.276(17) .
C403 O401 1.295(10) .
C403 H403 0.9300 .
C501 N501 1.385(16) .
C501 H50D 0.9600 .
C501 H50E 0.9600 .
C501 H50F 0.9600 .
C502 N501 1.519(16) .
C502 H50A 0.9599 .
C502 H50B 0.9600 .
C502 H50C 0.9600 .
C503 O501 1.317(10) .
C503 N501 1.410(15) .
C503 H503 0.9300 .
O1 Zn4 2.243(5) 1_455
O2 Zn4 2.091(5) 1_455
O4 Zn2 1.902(4) 1_455
O5 Zn3 1.958(4) 4_576
O6 Zn4 1.953(4) 4_576
O11 Zn2 1.956(4) 3_776
O12 Zn1 1.911(4) 3_776
O13 Zn3 1.942(4) 4_675
O15 Zn4 2.234(6) 4_575
O16 Zn3 2.026(5) 4_575
O18 Zn1 1.933(4) 3_676
O21 H21A 0.9600 .
O21 H21B 0.9599 .
O22 H22A 0.9600 .
O22 H22B 0.9600 .
N701 C702 1.477(17) .
N701 C701 1.551(18) .
N701 H70G 0.9000 .
N701 H70H 0.9000 .
N601 C602 1.520(16) .
N601 C601 1.539(15) .
N601 H60J 0.9000 .
N601 H60K 0.9000 .
C601 H60G 0.9600 .
C601 H60H 0.9601 .
C601 H60I 0.9600 .
C602 H60D 0.9600 .
C602 H60E 0.9600 .
C602 H60F 0.9600 .
C701 H70A 0.9600 .
C701 H70B 0.9600 .
C701 H70C 0.9600 .
C702 H70D 0.9600 .
C702 H70E 0.9600 .
C702 H70F 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 145.8(7) . .
O1 C1 C2 C3 -35.8(9) . .
Zn4 C1 C2 C3 -147(4) 1_455 .
O2 C1 C2 C7 -34.2(10) . .
O1 C1 C2 C7 144.2(6) . .
Zn4 C1 C2 C7 33(5) 1_455 .
C7 C2 C3 C4 -1.9(11) . .
C1 C2 C3 C4 178.1(7) . .
C2 C3 C4 C5 1.1(11) . .
C3 C4 C5 C6 1.6(10) . .
C3 C4 C5 C16 -176.6(6) . .
C4 C5 C6 C7 -3.5(10) . .
C16 C5 C6 C7 174.7(6) . .
C5 C6 C7 C2 2.6(9) . .
C5 C6 C7 C8 -176.5(6) . .
C3 C2 C7 C6 0.1(9) . .
C1 C2 C7 C6 -179.9(6) . .
C3 C2 C7 C8 179.2(6) . .
C1 C2 C7 C8 -0.8(10) . .
C6 C7 C8 C10 -52.8(8) . .
C2 C7 C8 C10 128.1(6) . .
C6 C7 C8 C9 123.8(6) . .
C2 C7 C8 C9 -55.3(8) . .
C10 C8 C9 C14 0.5(8) . .
C7 C8 C9 C14 -176.1(5) . .
C9 C8 C10 C11 0.4(8) . .
C7 C8 C10 C11 177.0(5) . .
C8 C10 C11 C13 -1.3(9) . .
C8 C10 C11 C12 175.8(5) . .
C10 C11 C12 O6 9.1(9) . .
C13 C11 C12 O6 -173.8(6) . .
C10 C11 C12 O5 -171.7(6) . .
C13 C11 C12 O5 5.4(8) . .
C10 C11 C13 C14 1.3(9) . .
C12 C11 C13 C14 -175.8(5) . .
C8 C9 C14 C13 -0.5(9) . .
C8 C9 C14 C15 -178.1(5) . .
C11 C13 C14 C9 -0.4(9) . .
C11 C13 C14 C15 177.2(5) . .
C9 C14 C15 O3 24.9(9) . .
C13 C14 C15 O3 -152.7(6) . .
C9 C14 C15 O4 -156.0(6) . .
C13 C14 C15 O4 26.4(8) . .
C4 C5 C16 C21 -32.2(10) . .
C6 C5 C16 C21 149.7(6) . .
C4 C5 C16 C17 146.0(7) . .
C6 C5 C16 C17 -32.2(9) . .
C21 C16 C17 C18 1.4(10) . .
C5 C16 C17 C18 -176.9(6) . .
C16 C17 C18 C19 -2.8(10) . .
C16 C17 C18 C22 178.2(6) . .
C17 C18 C19 C20 2.5(10) . .
C22 C18 C19 C20 -178.5(6) . .
C18 C19 C20 C21 -0.8(10) . .
C18 C19 C20 C23 176.5(6) . .
C19 C20 C21 C16 -0.7(10) . .
C23 C20 C21 C16 -177.9(6) . .
C17 C16 C21 C20 0.4(10) . .
C5 C16 C21 C20 178.6(6) . .
C17 C18 C22 O8 172.4(6) . .
C19 C18 C22 O8 -6.6(9) . .
C17 C18 C22 O7 -6.5(9) . .
C19 C18 C22 O7 174.5(6) . .
C21 C20 C23 O9 169.8(6) . .
C19 C20 C23 O9 -7.5(9) . .
C21 C20 C23 O10 -10.6(9) . .
C19 C20 C23 O10 172.1(6) . .
O11 C24 C25 C30 10.6(8) . .
O12 C24 C25 C30 -170.0(6) . .
O11 C24 C25 C26 -168.9(5) . .
O12 C24 C25 C26 10.5(8) . .
C30 C25 C26 C27 0.5(9) . .
C24 C25 C26 C27 180.0(5) . .
C25 C26 C27 C28 -0.8(8) . .
C25 C26 C27 C31 -179.5(5) . .
C26 C27 C28 C29 1.4(9) . .
C31 C27 C28 C29 -179.8(5) . .
C27 C28 C29 C30 -1.6(9) . .
C27 C28 C29 C32 179.7(5) . .
C26 C25 C30 C29 -0.7(9) . .
C24 C25 C30 C29 179.8(5) . .
C28 C29 C30 C25 1.3(9) . .
C32 C29 C30 C25 180.0(5) . .
C26 C27 C31 O14 177.6(6) . .
C28 C27 C31 O14 -1.2(9) . .
C26 C27 C31 O13 -1.4(8) . .
C28 C27 C31 O13 179.9(5) . .
C28 C29 C32 C37 148.6(6) . .
C30 C29 C32 C37 -30.0(8) . .
C28 C29 C32 C33 -31.8(9) . .
C30 C29 C32 C33 149.6(6) . .
C37 C32 C33 C34 -3.2(9) . .
C29 C32 C33 C34 177.2(6) . .
C32 C33 C34 C35 4.2(10) . .
C33 C34 C35 C36 -1.6(10) . .
C33 C34 C35 C38 -173.4(7) . .
C34 C35 C36 C37 -1.9(9) . .
C38 C35 C36 C37 169.6(6) . .
C34 C35 C36 C39 -179.9(6) . .
C38 C35 C36 C39 -8.5(10) . .
C33 C32 C37 C36 -0.4(9) . .
C29 C32 C37 C36 179.2(5) . .
C35 C36 C37 C32 2.9(9) . .
C39 C36 C37 C32 -178.9(5) . .
C36 C35 C38 O16 79.4(9) . .
C34 C35 C38 O16 -108.9(8) . .
C36 C35 C38 O15 -104.0(7) . .
C34 C35 C38 O15 67.7(8) . .
C35 C36 C39 C40 124.0(7) . .
C37 C36 C39 C40 -54.1(8) . .
C35 C36 C39 C44 -60.8(8) . .
C37 C36 C39 C44 121.2(6) . .
C44 C39 C40 C41 2.1(8) . .
C36 C39 C40 C41 177.5(5) . .
C39 C40 C41 C42 -3.3(8) . .
C39 C40 C41 C46 176.9(5) . .
C40 C41 C42 C43 2.7(9) . .
C46 C41 C42 C43 -177.6(5) . .
C41 C42 C43 C44 -0.8(9) . .
C41 C42 C43 C45 -178.9(6) . .
C42 C43 C44 C39 -0.4(9) . .
C45 C43 C44 C39 177.7(6) . .
C40 C39 C44 C43 -0.3(9) . .
C36 C39 C44 C43 -175.7(5) . .
C44 C43 C45 O17 10.0(11) . .
C42 C43 C45 O17 -172.0(8) . .
C44 C43 C45 O18 -174.3(6) . .
C42 C43 C45 O18 3.8(9) . .
C42 C41 C46 O20 -172.1(6) . .
C40 C41 C46 O20 7.7(8) . .
C42 C41 C46 O19 6.1(8) . .
C40 C41 C46 O19 -174.1(6) . .
O101 C103 N101 C101 -179.9(14) . .
O101 C103 N101 C102 -1(2) . .
O201 C203 N201 C201 -4(2) . .
O201 C203 N201 C202 177.7(16) . .
O301 C303 N301 C302 -175(2) . .
O301 C303 N301 C301 -12(4) . .
O401 C403 N401 C401 151(4) . .
O401 C403 N401 C402 1(7) . .
O501 C503 N501 C501 174(4) . .
O501 C503 N501 C502 -15(5) . .
O2 C1 O1 Zn4 6.0(6) . 1_455
C2 C1 O1 Zn4 -172.4(5) . 1_455
O1 C1 O2 Zn4 -6.4(7) . 1_455
C2 C1 O2 Zn4 172.0(5) . 1_455
O3 C15 O4 Zn2 14.4(9) . 1_455
C14 C15 O4 Zn2 -164.6(4) . 1_455
O6 C12 O5 Zn3 0.7(9) . 4_576
C11 C12 O5 Zn3 -178.5(4) . 4_576
O5 C12 O6 Zn4 42.3(12) . 4_576
C11 C12 O6 Zn4 -138.5(6) . 4_576
O8 C22 O7 Zn1 0.1(10) . .
C18 C22 O7 Zn1 178.9(4) . .
O12 Zn1 O7 C22 -38.8(7) 3_776 .
O18 Zn1 O7 C22 174.7(5) 3_676 .
O19 Zn1 O7 C22 72.6(6) . .
O22 Zn1 O7 C22 -102.0(7) . .
O7 C22 O8 Zn2 -41.7(10) . .
C18 C22 O8 Zn2 139.5(5) . .
O4 Zn2 O8 C22 -166.5(6) 1_655 .
O20 Zn2 O8 C22 -33.1(6) . .
O11 Zn2 O8 C22 88.6(6) 3_776 .
O10 C23 O9 Zn4 35.8(11) . .
C20 C23 O9 Zn4 -144.6(5) . .
O6 Zn4 O9 C23 29.9(7) 4_675 .
O2 Zn4 O9 C23 -144.0(6) 1_655 .
O21 Zn4 O9 C23 120.1(6) . .
O15 Zn4 O9 C23 -58.1(6) 4_676 .
O1 Zn4 O9 C23 -175.0(6) 1_655 .
C1 Zn4 O9 C23 -154.5(6) 1_655 .
O9 C23 O10 Zn3 -41.2(11) . .
C20 C23 O10 Zn3 139.3(5) . .
O13 Zn3 O10 C23 -163.8(6) 4_576 .
O5 Zn3 O10 C23 -45.5(6) 4_675 .
O16 Zn3 O10 C23 79.4(7) 4_676 .
O12 C24 O11 Zn2 -1.1(10) . 3_776
C25 C24 O11 Zn2 178.3(4) . 3_776
O11 C24 O12 Zn1 33.3(10) . 3_776
C25 C24 O12 Zn1 -146.1(5) . 3_776
O14 C31 O13 Zn3 -7.1(8) . 4_675
C27 C31 O13 Zn3 171.8(4) . 4_675
O16 C38 O15 Zn4 86.9(9) . 4_575
C35 C38 O15 Zn4 -89.6(8) . 4_575
O15 C38 O16 Zn3 -6.0(8) . 4_575
C35 C38 O16 Zn3 170.3(4) . 4_575
O17 C45 O18 Zn1 5.6(11) . 3_676
C43 C45 O18 Zn1 -170.0(4) . 3_676
O20 C46 O19 Zn1 -36.8(11) . .
C41 C46 O19 Zn1 145.2(6) . .
O7 Zn1 O19 C46 -34.8(8) . .
O12 Zn1 O19 C46 96.2(8) 3_776 .
O18 Zn1 O19 C46 -151.6(7) 3_676 .
O22 Zn1 O19 C46 1(3) . .
O19 C46 O20 Zn2 -1.2(9) . .
C41 C46 O20 Zn2 176.7(4) . .
O4 Zn2 O20 C46 -170.5(5) 1_655 .
O11 Zn2 O20 C46 -53.9(5) 3_776 .
O8 Zn2 O20 C46 72.8(5) . .
