#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022550.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_7022550
loop_
_publ_author_name
'Crane, Angela K.'
'Patrick, Brian O.'
'MacLachlan, Mark J.'
_publ_section_title
;
 New metal-organic frameworks from triptycene: structural diversity from
 bulky bridges.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8026
_journal_page_last               8033
_journal_paper_doi               10.1039/c3dt00079f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C76.5 H60.19 N3.5 O16.5 Zn4'
_chemical_formula_weight         1553.95
_chemical_name_common            TMOF-2c
_chemical_name_systematic
;
?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.5020(18)
_cell_length_b                   25.5020(18)
_cell_length_c                   50.469(4)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      67.17
_cell_measurement_theta_min      3.47
_cell_volume                     32823(4)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            178548
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.773
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             12731
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.105
_refine_diff_density_max         2.605
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
Flack x determined using 11319 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.048(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1960
_refine_ls_number_reflns         29024
_refine_ls_number_restraints     3297
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1601P)²+83.2967P]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                26141
_reflns_number_total             29024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt00079f.txt
_cod_data_source_block           mm164-platon-mask
_cod_original_cell_volume        32823(5)
_cod_original_formula_sum        'C76.50 H60.19 N3.50 O16.50 Zn4'
_cod_database_code               7022550
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.0437(2) 0.0391(3) 0.12815(13) 0.0405(14) Uani 1 1 d . U . . .
O1 O 0.5484(2) -0.0323(2) 0.13754(11) 0.0299(12) Uani 1 1 d . . . . .
Zn5 Zn 0.00534(5) -0.00412(5) 0.10254(3) 0.0453(3) Uani 1 1 d . U . . .
Zn1 Zn 0.09023(5) 0.50034(5) 0.08396(2) 0.0360(3) Uani 1 1 d . U . . .
Zn4 Zn -0.41096(4) -0.07616(5) 0.11431(2) 0.0343(3) Uani 1 1 d . U . . .
Zn2 Zn -0.00226(4) -0.42311(5) 0.09562(2) 0.0323(3) Uani 1 1 d . U . . .
Zn6 Zn 0.07732(5) -0.00814(5) 0.15241(3) 0.0397(3) Uani 1 1 d . U . . .
Zn7 Zn 0.09810(4) 0.07209(4) 0.10779(2) 0.0329(3) Uani 1 1 d . U . . .
Zn3 Zn 0.00916(5) 0.48154(5) 0.13226(2) 0.0401(3) Uani 1 1 d . U . . .
Zn8 Zn -0.00684(7) 0.08850(6) 0.14271(3) 0.0610(4) Uani 1 1 d . U . . .
O28A O -0.0729(6) 0.1333(6) 0.1466(3) 0.060(3) Uani 0.519(12) 1 d D U P A 3
C144 C -0.0785(10) 0.1726(9) 0.1613(6) 0.072(6) Uani 0.519(12) 1 d D U P A 3
H144 H -0.0485 0.1899 0.1681 0.086 Uiso 0.519(12) 1 calc R U P A 3
N1A N -0.1268(10) 0.1904(12) 0.1674(7) 0.074(5) Uani 0.519(12) 1 d D U P A 3
C145 C -0.1714(11) 0.1681(16) 0.1545(10) 0.130(11) Uani 0.519(12) 1 d D U P A 3
H14A H -0.2029 0.1876 0.1596 0.196 Uiso 0.519(12) 1 calc R U P A 3
H14B H -0.1752 0.1314 0.1598 0.196 Uiso 0.519(12) 1 calc R U P A 3
H14C H -0.1667 0.1700 0.1353 0.196 Uiso 0.519(12) 1 calc R U P A 3
C146 C -0.1399(18) 0.2318(18) 0.1837(10) 0.147(13) Uani 0.519(12) 1 d D U P A 3
H14D H -0.1778 0.2379 0.1828 0.220 Uiso 0.519(12) 1 calc R U P A 3
H14E H -0.1213 0.2634 0.1779 0.220 Uiso 0.519(12) 1 calc R U P A 3
H14F H -0.1299 0.2234 0.2020 0.220 Uiso 0.519(12) 1 calc R U P A 3
O28B O -0.0480(7) 0.1491(7) 0.1618(4) 0.060(3) Uani 0.481(12) 1 d D U P A 4
C244 C -0.0936(9) 0.1572(11) 0.1540(6) 0.072(6) Uani 0.481(12) 1 d D U P A 4
H244 H -0.1073 0.1338 0.1411 0.086 Uiso 0.481(12) 1 calc R U P A 4
N1B N -0.1248(11) 0.1956(13) 0.1621(8) 0.074(5) Uani 0.481(12) 1 d D U P A 4
C245 C -0.101(2) 0.234(2) 0.1799(12) 0.147(13) Uani 0.481(12) 1 d D U P A 4
H24A H -0.0642 0.2240 0.1831 0.220 Uiso 0.481(12) 1 calc R U P A 4
H24B H -0.1199 0.2344 0.1967 0.220 Uiso 0.481(12) 1 calc R U P A 4
H24C H -0.1021 0.2687 0.1717 0.220 Uiso 0.481(12) 1 calc R U P A 4
C246 C -0.1730(11) 0.2113(16) 0.1538(10) 0.130(11) Uani 0.481(12) 1 d D U P A 4
H24D H -0.1820 0.2447 0.1623 0.196 Uiso 0.481(12) 1 calc R U P A 4
H24E H -0.1990 0.1847 0.1587 0.196 Uiso 0.481(12) 1 calc R U P A 4
H24F H -0.1727 0.2158 0.1345 0.196 Uiso 0.481(12) 1 calc R U P A 4
O29 O 0.0409(8) 0.4207(7) 0.1543(4) 0.151(7) Uani 1 1 d D U . . .
C147 C 0.0203(10) 0.3763(7) 0.1595(5) 0.153(10) Uani 1 1 d D U . . .
H147 H -0.0149 0.3696 0.1545 0.183 Uiso 1 1 calc R U . . .
N2 N 0.0485(9) 0.3383(7) 0.1722(4) 0.158(9) Uani 1 1 d D U . . .
C148 C 0.1022(8) 0.3514(12) 0.1757(5) 0.131(9) Uani 1 1 d D U . . .
H14G H 0.1200 0.3231 0.1852 0.197 Uiso 1 1 calc R U . . .
H14H H 0.1049 0.3840 0.1859 0.197 Uiso 1 1 calc R U . . .
H14I H 0.1188 0.3563 0.1583 0.197 Uiso 1 1 calc R U . . .
C149 C 0.0371(14) 0.2904(8) 0.1827(6) 0.187(15) Uani 1 1 d D U . . .
H14J H 0.0684 0.2761 0.1913 0.280 Uiso 1 1 calc R U . . .
H14K H 0.0259 0.2667 0.1685 0.280 Uiso 1 1 calc R U . . .
H14L H 0.0089 0.2941 0.1957 0.280 Uiso 1 1 calc R U . . .
O30 O 0.1099(6) 0.5192(8) 0.0483(3) 0.091(4) Uani 0.673(14) 1 d D U P B 5
C150 C 0.1567(8) 0.5270(12) 0.0437(5) 0.106(7) Uani 0.673(14) 1 d D U P B 5
H150 H 0.1808 0.5230 0.0579 0.127 Uiso 0.673(14) 1 calc R U P B 5
N3 N 0.1760(9) 0.5407(11) 0.0198(4) 0.118(7) Uani 0.673(14) 1 d D U P B 5
C151 C 0.1395(12) 0.5499(15) -0.0017(5) 0.115(9) Uani 0.673(14) 1 d D U P B 5
H15A H 0.1575 0.5684 -0.0161 0.172 Uiso 0.673(14) 1 calc R U P B 5
H15B H 0.1102 0.5714 0.0047 0.172 Uiso 0.673(14) 1 calc R U P B 5
H15C H 0.1261 0.5163 -0.0082 0.172 Uiso 0.673(14) 1 calc R U P B 5
C152 C 0.2268(9) 0.5454(17) 0.0128(7) 0.145(12) Uani 0.673(14) 1 d D U P B 5
H15D H 0.2293 0.5515 -0.0063 0.218 Uiso 0.673(14) 1 calc R U P B 5
H15E H 0.2455 0.5131 0.0174 0.218 Uiso 0.673(14) 1 calc R U P B 5
H15F H 0.2424 0.5750 0.0224 0.218 Uiso 0.673(14) 1 calc R U P B 5
O30B O 0.1487(14) 0.5061(16) 0.0574(6) 0.091(4) Uani 0.327(14) 1 d D U P B 6
C250 C 0.1452(17) 0.507(2) 0.0329(7) 0.106(7) Uani 0.327(14) 1 d D U P B 6
H250 H 0.1334 0.4756 0.0248 0.127 Uiso 0.327(14) 1 calc R U P B 6
N3B N 0.1557(19) 0.547(2) 0.0162(7) 0.118(7) Uani 0.327(14) 1 d D U P B 6
C251 C 0.149(3) 0.538(3) -0.0119(7) 0.115(9) Uani 0.327(14) 1 d D U P B 6
H25A H 0.1526 0.5710 -0.0215 0.172 Uiso 0.327(14) 1 calc R U P B 6
H25B H 0.1136 0.5235 -0.0151 0.172 Uiso 0.327(14) 1 calc R U P B 6
H25C H 0.1752 0.5128 -0.0182 0.172 Uiso 0.327(14) 1 calc R U P B 6
C252 C 0.169(3) 0.597(2) 0.0219(13) 0.145(12) Uani 0.327(14) 1 d D U P B 6
H25D H 0.1736 0.6167 0.0054 0.218 Uiso 0.327(14) 1 calc R U P B 6
H25E H 0.2018 0.5975 0.0320 0.218 Uiso 0.327(14) 1 calc R U P B 6
H25F H 0.1411 0.6133 0.0324 0.218 Uiso 0.327(14) 1 calc R U P B 6
O31 O -0.0558(17) 0.0911(18) 0.0988(8) 0.097(5) Uani 0.319(18) 1 d D U P C 7
C153 C -0.075(2) 0.129(2) 0.0866(9) 0.126(8) Uani 0.319(18) 1 d D U P C 7
H153 H -0.0966 0.1535 0.0962 0.151 Uiso 0.319(18) 1 calc R U P C 7
N4 N -0.0678(19) 0.1375(19) 0.0607(8) 0.128(8) Uani 0.319(18) 1 d D U P C 7
C154 C -0.038(3) 0.101(3) 0.0456(12) 0.147(13) Uani 0.319(18) 1 d D U P C 7
H15G H -0.0393 0.1106 0.0268 0.221 Uiso 0.319(18) 1 calc R U P C 7
H15H H -0.0518 0.0657 0.0480 0.221 Uiso 0.319(18) 1 calc R U P C 7
H15I H -0.0011 0.1019 0.0516 0.221 Uiso 0.319(18) 1 calc R U P C 7
C155 C -0.084(2) 0.179(2) 0.0466(12) 0.121(10) Uani 0.319(18) 1 d D U P C 7
H15J H -0.0740 0.1750 0.0280 0.182 Uiso 0.319(18) 1 calc R U P C 7
H15K H -0.0682 0.2113 0.0537 0.182 Uiso 0.319(18) 1 calc R U P C 7
H15L H -0.1225 0.1822 0.0478 0.182 Uiso 0.319(18) 1 calc R U P C 7
O31B O -0.0236(8) 0.0998(8) 0.0977(4) 0.097(5) Uani 0.681(18) 1 d D U P A 8
C253 C -0.0617(12) 0.1275(11) 0.0915(6) 0.126(8) Uani 0.681(18) 1 d D U P A 8
H253 H -0.0903 0.1264 0.1036 0.151 Uiso 0.681(18) 1 calc R U P C 8
N4B N -0.0685(10) 0.1582(10) 0.0706(5) 0.128(8) Uani 0.681(18) 1 d D U P A 8
C254 C -0.0272(12) 0.1653(19) 0.0522(6) 0.147(13) Uani 0.681(18) 1 d D U P A 8
H25G H -0.0386 0.1891 0.0381 0.221 Uiso 0.681(18) 1 calc R U P C 8
H25H H -0.0176 0.1313 0.0445 0.221 Uiso 0.681(18) 1 calc R U P C 8
H25I H 0.0033 0.1803 0.0612 0.221 Uiso 0.681(18) 1 calc R U P C 8
C255 C -0.1085(10) 0.1923(13) 0.0660(7) 0.121(10) Uani 0.681(18) 1 d D U P A 8
H25J H -0.1009 0.2129 0.0501 0.182 Uiso 0.681(18) 1 calc R U P C 8
H25K H -0.1122 0.2160 0.0812 0.182 Uiso 0.681(18) 1 calc R U P C 8
H25L H -0.1411 0.1727 0.0635 0.182 Uiso 0.681(18) 1 calc R U P C 8
C21 C 0.0524(4) 0.3962(4) 0.0992(3) 0.073(4) Uani 1 1 d D U . . .
O3 O 0.0166(5) 0.4163(4) 0.1138(4) 0.135(6) Uani 1 1 d D U . . .
O4 O 0.0813(3) 0.4217(3) 0.08408(16) 0.059(2) Uani 1 1 d D U . . .
C22 C 0.0648(5) 0.1729(4) 0.1176(4) 0.097(6) Uani 1 1 d D U . . .
O5 O 0.0323(6) 0.1545(5) 0.1324(5) 0.183(10) Uani 1 1 d D U . . .
O6 O 0.1003(4) 0.1468(3) 0.1070(2) 0.070(3) Uani 1 1 d D U . . .
C1 C 0.0579(4) 0.3383(4) 0.1017(4) 0.075(4) Uani 1 1 d D U . . .
C2 C 0.0129(5) 0.3086(4) 0.1063(5) 0.106(7) Uani 1 1 d D U . . .
H2 H -0.0205 0.3249 0.1054 0.128 Uiso 1 1 calc R U . . .
C3 C 0.0161(5) 0.2562(5) 0.1121(5) 0.113(7) Uani 1 1 d D U . . .
H3 H -0.0148 0.2373 0.1164 0.136 Uiso 1 1 calc R U . . .
C4 C 0.0645(4) 0.2302(4) 0.1116(4) 0.082(5) Uani 1 1 d D U . . .
C5 C 0.1104(4) 0.2585(4) 0.1066(2) 0.050(2) Uani 1 1 d D U . . .
C6 C 0.1058(4) 0.3122(4) 0.0999(2) 0.053(3) Uani 1 1 d D U . . .
C7 C 0.1670(4) 0.2394(3) 0.10759(18) 0.045(2) Uani 1 1 d D U . . .
H7 H 0.1697 0.2013 0.1120 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1591(4) 0.3378(3) 0.09576(19) 0.043(2) Uani 1 1 d D U . . .
H8 H 0.1564 0.3758 0.0910 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1955(4) 0.2746(3) 0.1279(2) 0.049(2) Uani 1 1 d D U . . .
C10 C 0.1913(4) 0.3287(3) 0.1206(2) 0.045(2) Uani 1 1 d D U . . .
C11 C 0.2164(4) 0.3683(4) 0.1351(2) 0.057(3) Uani 1 1 d D U . . .
H11 H 0.2149 0.4043 0.1303 0.068 Uiso 1 1 calc R U . . .
C12 C 0.2446(5) 0.3490(5) 0.1578(3) 0.072(4) Uani 1 1 d D U . . .
H12 H 0.2637 0.3734 0.1682 0.086 Uiso 1 1 calc R U . . .
C13 C 0.2454(5) 0.3004(5) 0.1646(2) 0.064(3) Uani 1 1 d D U . . .
H13 H 0.2632 0.2906 0.1804 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2207(5) 0.2617(5) 0.1495(2) 0.062(3) Uani 1 1 d D U . . .
H14 H 0.2223 0.2260 0.1548 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1898(4) 0.2521(4) 0.0808(2) 0.052(3) Uani 1 1 d D U . . .
C16 C 0.1846(5) 0.3060(4) 0.0745(2) 0.055(3) Uani 1 1 d D U . . .
C17 C 0.2028(5) 0.3233(5) 0.0499(2) 0.059(3) Uani 1 1 d D U . . .
H17 H 0.1994 0.3590 0.0448 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2267(5) 0.2860(5) 0.0326(2) 0.069(4) Uani 1 1 d D U . . .
H18 H 0.2393 0.2968 0.0158 0.083 Uiso 1 1 calc R U . . .
C19 C 0.2313(6) 0.2356(5) 0.0401(2) 0.065(3) Uani 1 1 d D U . . .
H19 H 0.2466 0.2111 0.0282 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2145(5) 0.2188(5) 0.0643(2) 0.064(3) Uani 1 1 d D U . . .
H20 H 0.2202 0.1835 0.0695 0.076 Uiso 1 1 calc R U . . .
C43 C -0.3170(4) -0.0244(5) 0.1292(2) 0.052(3) Uani 1 1 d D U . . .
O7 O -0.3395(3) 0.0031(4) 0.1468(2) 0.091(4) Uani 1 1 d D U . . .
O8 O -0.3358(3) -0.0635(3) 0.11713(15) 0.0520(18) Uani 1 1 d D U . . .
C44 C -0.0945(5) 0.0140(7) 0.1180(3) 0.081(4) Uani 1 1 d D U . . .
O9 O -0.0722(5) 0.0389(10) 0.1337(4) 0.185(10) Uani 1 1 d D U . . .
O10 O -0.0705(3) -0.0131(4) 0.1008(2) 0.080(3) Uani 1 1 d D U . . .
C23 C -0.2608(3) -0.0123(5) 0.12446(18) 0.049(3) Uani 1 1 d D U . . .
C24 C -0.2290(3) 0.0027(5) 0.1456(2) 0.056(3) Uani 1 1 d D U . . .
H24 H -0.2448 0.0067 0.1625 0.067 Uiso 1 1 calc R U . . .
C25 C -0.1780(4) 0.0118(6) 0.1434(2) 0.066(3) Uani 1 1 d D U . . .
H25 H -0.1582 0.0206 0.1587 0.079 Uiso 1 1 calc R U . . .
C26 C -0.1530(4) 0.0086(6) 0.1185(2) 0.062(3) Uani 1 1 d D U . . .
C27 C -0.1838(4) -0.0040(4) 0.0964(2) 0.054(3) Uani 1 1 d D U . . .
C28 C -0.2375(3) -0.0162(4) 0.09986(17) 0.042(2) Uani 1 1 d D U . . .
C29 C -0.1660(4) -0.0081(4) 0.06742(18) 0.046(2) Uani 1 1 d D U . . .
H29 H -0.1276 -0.0016 0.0651 0.055 Uiso 1 1 calc R U . . .
C30 C -0.2646(4) -0.0261(4) 0.07295(19) 0.047(2) Uani 1 1 d D U . . .
H30 H -0.3029 -0.0332 0.0751 0.056 Uiso 1 1 calc R U . . .
C31 C -0.2009(4) 0.0318(4) 0.0519(2) 0.052(3) Uani 1 1 d D U . . .
C32 C -0.2550(4) 0.0197(4) 0.0552(2) 0.048(2) Uani 1 1 d D U . . .
C33 C -0.2942(5) 0.0509(4) 0.0435(2) 0.058(3) Uani 1 1 d D U . . .
H33 H -0.3306 0.0454 0.0464 0.070 Uiso 1 1 calc R U . . .
C34 C -0.2746(6) 0.0913(4) 0.0267(3) 0.069(4) Uani 1 1 d D U . . .
H34 H -0.2992 0.1134 0.0181 0.083 Uiso 1 1 calc R U . . .
C35 C -0.2251(6) 0.0997(5) 0.0225(3) 0.073(4) Uani 1 1 d D U . . .
H35 H -0.2145 0.1263 0.0105 0.088 Uiso 1 1 calc R U . . .
C36 C -0.1875(5) 0.0696(4) 0.0357(2) 0.064(3) Uani 1 1 d D U . . .
H36 H -0.1514 0.0768 0.0329 0.076 Uiso 1 1 calc R U . . .
C37 C -0.1823(4) -0.0619(4) 0.05844(19) 0.049(2) Uani 1 1 d D U . . .
C38 C -0.2367(4) -0.0715(4) 0.0612(2) 0.052(3) Uani 1 1 d D U . . .
C39 C -0.2567(6) -0.1205(4) 0.0541(3) 0.066(3) Uani 1 1 d D U . . .
H39 H -0.2921 -0.1295 0.0578 0.080 Uiso 1 1 calc R U . . .
C40 C -0.2218(5) -0.1577(5) 0.0408(3) 0.072(4) Uani 1 1 d D U . . .
H40 H -0.2344 -0.1902 0.0343 0.087 Uiso 1 1 calc R U . . .
C41 C -0.1721(6) -0.1443(5) 0.0381(3) 0.079(4) Uani 1 1 d D U . . .
H41 H -0.1493 -0.1685 0.0297 0.095 Uiso 1 1 calc R U . . .
C42 C -0.1509(5) -0.0972(4) 0.0469(2) 0.056(3) Uani 1 1 d D U . . .
H42 H -0.1146 -0.0902 0.0447 0.068 Uiso 1 1 calc R U . . .
C65 C 0.0028(5) -0.4589(4) 0.04489(18) 0.048(2) Uani 1 1 d D U . . .
O11 O -0.0162(3) -0.4204(3) 0.05738(13) 0.0518(18) Uani 1 1 d D U . . .
O12 O 0.0233(7) 0.5052(4) 0.0571(2) 0.116(5) Uani 1 1 d . . . . .
C66 C -0.4555(5) -0.0310(5) 0.06789(19) 0.058(3) Uani 1 1 d D U . . .
O13 O -0.4196(3) -0.0576(3) 0.07626(13) 0.0517(18) Uani 1 1 d D U . . .
O14 O 0.0134(6) 0.5048(8) 0.16880(18) 0.149(7) Uani 1 1 d . U . . .
C45 C -0.0072(4) -0.4633(4) 0.01597(18) 0.046(2) Uani 1 1 d D U . . .
C46 C -0.0252(4) -0.4171(4) 0.00311(18) 0.048(2) Uani 1 1 d D U . . .
H46 H -0.0335 -0.3868 0.0132 0.058 Uiso 1 1 calc R U . . .
C47 C -0.0303(5) -0.4167(5) -0.02326(19) 0.053(3) Uani 1 1 d D U . . .
H47 H -0.0367 -0.3842 -0.0319 0.064 Uiso 1 1 calc R U . . .
C48 C -0.4613(4) -0.0268(5) 0.03838(18) 0.050(2) Uani 1 1 d D U . . .
C49 C -0.5079(4) -0.0099(4) 0.02643(19) 0.048(2) Uani 1 1 d D U . . .
C50 C -0.0007(4) -0.5082(4) 0.00119(18) 0.047(2) Uani 1 1 d D U . . .
C51 C -0.5620(4) -0.0024(4) 0.03890(18) 0.045(2) Uani 1 1 d D U . . .
H51 H -0.5620 -0.0092 0.0584 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0156(4) -0.5628(4) 0.0106(2) 0.053(3) Uani 1 1 d D U . . .
H52 H 0.0222 -0.5633 0.0301 0.064 Uiso 1 1 calc R U . . .
C53 C -0.6003(4) -0.0384(4) 0.0236(2) 0.054(3) Uani 1 1 d D U . . .
C54 C -0.0270(5) -0.6005(5) 0.0031(2) 0.063(3) Uani 1 1 d D U . . .
C55 C -0.0508(7) -0.6366(6) 0.0202(3) 0.084(5) Uani 1 1 d D U . . .
H55 H -0.0430 -0.6392 0.0386 0.101 Uiso 1 1 calc R U . . .
C56 C -0.0882(9) -0.6692(8) 0.0069(4) 0.112(6) Uani 1 1 d D U . . .
H56 H -0.1022 -0.6977 0.0167 0.134 Uiso 1 1 calc R U . . .
C57 C -0.1046(12) -0.6635(9) -0.0170(5) 0.149(11) Uani 1 1 d D U . . .
H57 H -0.1365 -0.6781 -0.0233 0.179 Uiso 1 1 calc R U . . .
C58 C -0.6347(7) -0.0720(6) 0.0323(3) 0.086(5) Uani 1 1 d D U . . .
H58 H -0.6400 -0.0738 0.0509 0.103 Uiso 1 1 calc R U . . .
C59 C -0.5766(4) 0.0526(4) 0.0322(2) 0.048(2) Uani 1 1 d D U . . .
C60 C 0.0623(4) -0.5780(4) -0.0043(2) 0.060(3) Uani 1 1 d D U . . .
C61 C 0.1111(5) -0.5926(5) 0.0048(3) 0.069(4) Uani 1 1 d D U . . .
H61 H 0.1183 -0.5954 0.0232 0.083 Uiso 1 1 calc R U . . .
C62 C 0.1501(6) -0.6033(8) -0.0144(3) 0.092(5) Uani 1 1 d D U . . .
H62 H 0.1856 -0.6067 -0.0090 0.111 Uiso 1 1 calc R U . . .
C63 C 0.1380(7) -0.6088(7) -0.0402(3) 0.091(5) Uani 1 1 d D U . . .
H63 H 0.1627 -0.6237 -0.0521 0.110 Uiso 1 1 calc R U . . .
C64 C -0.5928(6) 0.0897(6) 0.0492(3) 0.071(4) Uani 1 1 d D U . . .
H64 H -0.5933 0.0825 0.0677 0.085 Uiso 1 1 calc R U . . .
C87 C 0.0341(5) -0.3288(4) 0.1216(3) 0.057(3) Uani 1 1 d D U . . .
O15 O 0.0696(4) -0.3509(3) 0.13500(16) 0.059(2) Uani 1 1 d D U . . .
O16 O 0.0026(4) -0.3507(3) 0.1060(2) 0.070(3) Uani 1 1 d D U . . .
C88 C 0.0425(5) -0.1019(4) 0.1258(2) 0.050(3) Uani 1 1 d D U . . .
O17 O 0.0595(4) -0.0826(3) 0.14622(18) 0.068(2) Uani 1 1 d D U . . .
O18 O 0.0341(3) -0.0772(3) 0.10462(17) 0.059(2) Uani 1 1 d D U . . .
C67 C 0.0300(5) -0.2700(4) 0.1228(3) 0.060(3) Uani 1 1 d D U . . .
C68 C 0.0679(5) -0.2435(4) 0.1381(3) 0.060(3) Uani 1 1 d D U . . .
H68 H 0.0923 -0.2641 0.1478 0.072 Uiso 1 1 calc R U . . .
C69 C 0.0716(7) -0.1913(5) 0.1398(3) 0.086(5) Uani 1 1 d D U . . .
H69 H 0.0975 -0.1753 0.1507 0.103 Uiso 1 1 calc R U . . .
C70 C 0.0357(6) -0.1606(4) 0.1250(3) 0.082(5) Uani 1 1 d D U . . .
C71 C -0.0031(5) -0.1838(4) 0.1095(2) 0.064(3) Uani 1 1 d D U . . .
C72 C -0.0059(5) -0.2397(4) 0.1095(2) 0.057(3) Uani 1 1 d D U . . .
C73 C -0.0433(4) -0.1576(5) 0.0917(2) 0.056(3) Uani 1 1 d D U . . .
H73 H -0.0381 -0.1188 0.0904 0.067 Uiso 1 1 calc R U . . .
C74 C -0.0543(4) -0.2568(5) 0.0941(2) 0.063(3) Uani 1 1 d D U . . .
H74 H -0.0591 -0.2957 0.0950 0.076 Uiso 1 1 calc R U . . .
C75 C -0.0983(5) -0.1727(4) 0.1031(2) 0.060(3) Uani 1 1 d D U . . .
C76 C -0.1013(5) -0.2286(4) 0.1051(3) 0.068(3) Uani 1 1 d D U . . .
C77 C -0.1456(6) -0.2518(6) 0.1160(3) 0.085(4) Uani 1 1 d D U . . .
H77 H -0.1504 -0.2887 0.1170 0.102 Uiso 1 1 calc R U . . .
C78 C -0.1828(9) -0.2152(8) 0.1255(5) 0.121(7) Uani 1 1 d D U . . .
H78 H -0.2106 -0.2287 0.1361 0.146 Uiso 1 1 calc R U . . .
C79 C -0.1828(7) -0.1649(7) 0.1213(4) 0.103(6) Uani 1 1 d D U . . .
H79 H -0.2129 -0.1441 0.1248 0.123 Uiso 1 1 calc R U . . .
C80 C -0.1366(6) -0.1424(6) 0.1112(3) 0.081(4) Uani 1 1 d D U . . .
H80 H -0.1332 -0.1054 0.1102 0.097 Uiso 1 1 calc R U . . .
C81 C -0.0376(5) -0.1844(5) 0.0654(2) 0.063(3) Uani 1 1 d D U . . .
C82 C -0.0474(5) -0.2391(5) 0.0664(2) 0.068(4) Uani 1 1 d D U . . .
C83 C -0.0432(6) -0.2662(7) 0.0428(2) 0.081(5) Uani 1 1 d D U . . .
H83 H -0.0471 -0.3032 0.0426 0.097 Uiso 1 1 calc R U . . .
C84 C -0.0331(7) -0.2384(8) 0.0189(3) 0.103(6) Uani 1 1 d D U . . .
H84 H -0.0354 -0.2561 0.0024 0.123 Uiso 1 1 calc R U . . .
C85 C -0.0204(7) -0.1875(8) 0.0195(3) 0.093(5) Uani 1 1 d D U . . .
H85 H -0.0054 -0.1712 0.0044 0.111 Uiso 1 1 calc R U . . .
C86 C -0.0290(6) -0.1592(6) 0.0419(2) 0.076(4) Uani 1 1 d D U . . .
H86 H -0.0289 -0.1220 0.0412 0.091 Uiso 1 1 calc R U . . .
C109 C 0.4072(4) -0.0166(4) 0.1317(2) 0.050(3) Uani 1 1 d D U . . .
O19 O 0.4325(3) 0.0182(4) 0.11946(18) 0.062(2) Uani 1 1 d D U . . .
O20 O 0.4261(3) -0.0556(3) 0.14309(16) 0.0575(19) Uani 1 1 d D U . . .
C110 C 0.1828(4) 0.0152(5) 0.1321(2) 0.059(3) Uani 1 1 d D U . . .
O21 O 0.1681(3) 0.0495(4) 0.11671(18) 0.065(2) Uani 1 1 d D U . . .
O22 O 0.1527(3) -0.0117(4) 0.1464(2) 0.075(3) Uani 1 1 d D U . . .
C89 C 0.3491(3) -0.0102(6) 0.1329(2) 0.061(3) Uani 1 1 d D U . . .
C90 C 0.3233(4) 0.0117(6) 0.1110(3) 0.069(3) Uani 1 1 d D U . . .
H90 H 0.3431 0.0221 0.0960 0.082 Uiso 1 1 calc R U . . .
C91 C 0.2713(4) 0.0182(7) 0.1110(3) 0.074(4) Uani 1 1 d D U . . .
H91 H 0.2546 0.0317 0.0956 0.089 Uiso 1 1 calc R U . . .
C92 C 0.2411(3) 0.0054(6) 0.1332(2) 0.061(3) Uani 1 1 d D U . . .
C93 C 0.2642(4) -0.0175(4) 0.15545(19) 0.046(2) Uani 1 1 d D U . . .
C94 C 0.3196(4) -0.0259(5) 0.1546(2) 0.059(3) Uani 1 1 d D U . . .
C95 C 0.2393(4) -0.0369(5) 0.1805(2) 0.065(3) Uani 1 1 d D U . . .
H95 H 0.2003 -0.0334 0.1804 0.079 Uiso 1 1 calc R U . . .
C96 C 0.3390(5) -0.0478(5) 0.1806(2) 0.076(4) Uani 1 1 d D U . . .
H96 H 0.3779 -0.0523 0.1805 0.091 Uiso 1 1 calc R U . . .
C97 C 0.2653(4) -0.0060(6) 0.2037(2) 0.068(3) Uani 1 1 d D U . . .
C98 C 0.3217(5) -0.0110(7) 0.2022(2) 0.080(4) Uani 1 1 d D U . . .
C99 C 0.3530(6) 0.0155(8) 0.2205(3) 0.099(6) Uani 1 1 d D U . . .
H99 H 0.3902 0.0138 0.2199 0.119 Uiso 1 1 calc R U . . .
C100 C 0.3260(7) 0.0452(9) 0.2400(3) 0.106(6) Uani 1 1 d D U . . .
H100 H 0.3459 0.0606 0.2539 0.127 Uiso 1 1 calc R U . . .
C101 C 0.2757(7) 0.0524(8) 0.2399(3) 0.097(5) Uani 1 1 d D U . . .
H101 H 0.2597 0.0750 0.2525 0.116 Uiso 1 1 calc R U . . .
C102 C 0.2450(5) 0.0260(7) 0.2207(3) 0.083(5) Uani 1 1 d D U . . .
H102 H 0.2083 0.0320 0.2203 0.100 Uiso 1 1 calc R U . . .
C103 C 0.2571(6) -0.0930(5) 0.1836(3) 0.088(5) Uani 1 1 d D U . . .
C104 C 0.3120(5) -0.0984(5) 0.1845(3) 0.079(4) Uani 1 1 d D U . . .
C105 C 0.3324(8) -0.1476(7) 0.1864(4) 0.127(8) Uani 1 1 d D U . . .
H105 H 0.3694 -0.1519 0.1868 0.152 Uiso 1 1 calc R U . . .
C106 C 0.2990(10) -0.1935(9) 0.1881(5) 0.158(11) Uani 1 1 d D U . . .
H106 H 0.3133 -0.2278 0.1886 0.190 Uiso 1 1 calc R U . . .
C107 C 0.2466(9) -0.1855(8) 0.1889(5) 0.117(7) Uani 1 1 d D U . . .
H107 H 0.2236 -0.2147 0.1902 0.140 Uiso 1 1 calc R U . . .
C108 C 0.2263(7) -0.1354(7) 0.1880(3) 0.099(6) Uani 1 1 d D U . . .
H108 H 0.1897 -0.1305 0.1904 0.119 Uiso 1 1 calc R U . . .
C111 C 0.0573(5) 0.0395(6) 0.0567(3) 0.068(4) Uani 1 1 d D U . . .
O23 O 0.0181(4) 0.0124(5) 0.06578(18) 0.090(4) Uani 1 1 d D U . . .
O24 O 0.0926(3) 0.0565(3) 0.06963(15) 0.056(2) Uani 1 1 d D U . . .
C112 C 0.0519(6) 0.0494(6) 0.0284(3) 0.075(4) Uani 1 1 d D U . . .
C113 C 0.0200(7) 0.0153(7) 0.0131(3) 0.092(6) Uani 1 1 d D U . . .
H113 H 0.0012 -0.0118 0.0218 0.111 Uiso 1 1 calc R U . . .
C114 C 0.0856(5) 0.0827(5) 0.0134(2) 0.054(3) Uani 1 1 d D U . . .
C115 C 0.1250(4) 0.1217(5) 0.0255(2) 0.053(3) Uani 1 1 d D U . . .
H115 H 0.1262 0.1202 0.0453 0.063 Uiso 1 1 calc R U . . .
C116 C 0.1784(4) 0.1078(4) 0.01231(19) 0.039(2) Uani 1 1 d D U . . .
C117 C 0.2218(4) 0.0910(3) 0.0266(2) 0.043(2) Uani 1 1 d D U . . .
H117 H 0.2216 0.0887 0.0453 0.051 Uiso 1 1 calc R U . . .
C118 C 0.1061(4) 0.1769(4) 0.0146(2) 0.047(2) Uani 1 1 d D U . . .
C119 C 0.0961(4) 0.2190(5) 0.0297(2) 0.054(3) Uani 1 1 d D U . . .
H119 H 0.0978 0.2176 0.0485 0.064 Uiso 1 1 calc R U . . .
C120 C 0.2652(5) 0.0780(5) 0.0117(3) 0.064(3) Uani 1 1 d D U . . .
H120 H 0.2956 0.0653 0.0205 0.077 Uiso 1 1 calc R U . . .
C121 C 0.0827(6) 0.2663(5) 0.0158(3) 0.068(3) Uani 1 1 d D U . . .
H121 H 0.0772 0.2980 0.0252 0.081 Uiso 1 1 calc R U . . .
C122 C 0.0208(11) 0.0366(12) 0.1940(5) 0.080(7) Uani 0.595(13) 1 d D U P A 1
O26A O 0.0618(8) 0.0083(9) 0.1867(6) 0.075(5) Uani 0.595(13) 1 d D U P A 1
O27A O -0.0003(6) 0.0705(6) 0.1819(3) 0.054(3) Uani 0.595(13) 1 d D U P A 1
C123 C 0.0118(14) 0.0296(13) 0.2227(5) 0.111(8) Uani 0.595(13) 1 d D U P A 1
C124 C 0.0472(14) 0.0047(12) 0.2391(5) 0.098(7) Uani 0.595(13) 1 d D U P A 1
C125 C -0.0142(14) 0.0684(15) 0.2380(6) 0.136(9) Uani 0.595(13) 1 d D U P A 1
C126 C -0.0623(13) 0.1010(12) 0.2290(8) 0.137(8) Uani 0.595(13) 1 d D U P A 1
H126 H -0.0571 0.1149 0.2106 0.165 Uiso 0.595(13) 1 calc R U P A 1
C127 C -0.1085(13) 0.0613(16) 0.2299(8) 0.148(9) Uani 0.595(13) 1 d D U P A 1
C128 C -0.1504(12) 0.074(2) 0.2139(8) 0.136(10) Uani 0.595(13) 1 d D U P A 1
H128 H -0.1466 0.0884 0.1967 0.163 Uiso 0.595(13) 1 calc R U P A 1
C129 C -0.0605(19) 0.1474(11) 0.2504(8) 0.127(8) Uani 0.595(13) 1 d D U P A 1
C130 C -0.0565(18) 0.1968(12) 0.2420(8) 0.113(8) Uani 0.595(13) 1 d D U P A 1
H130 H -0.0624 0.2052 0.2239 0.136 Uiso 0.595(13) 1 calc R U P A 1
C131 C -0.1989(14) 0.062(2) 0.2251(10) 0.157(11) Uani 0.595(13) 1 d D U P A 1
H131 H -0.2187 0.0871 0.2154 0.188 Uiso 0.595(13) 1 calc R U P A 1
C132 C -0.043(2) 0.2382(14) 0.2610(9) 0.131(11) Uani 0.595(13) 1 d D U P A 1
H132 H -0.0286 0.2725 0.2624 0.157 Uiso 0.595(13) 1 calc R U P A 1
C133 C 0.0104(16) 0.0216(18) 0.1941(6) 0.080(7) Uani 0.405(13) 1 d D U P A 2
O26B O 0.0505(13) -0.0087(13) 0.1878(9) 0.075(5) Uani 0.405(13) 1 d D U P A 2
O27B O -0.0154(10) 0.0479(9) 0.1794(4) 0.054(3) Uani 0.405(13) 1 d D U P A 2
C134 C -0.006(2) 0.0115(19) 0.2217(7) 0.111(8) Uani 0.405(13) 1 d D U P A 2
C135 C 0.009(2) -0.0330(15) 0.2359(7) 0.098(7) Uani 0.405(13) 1 d D U P A 2
H135 H 0.0063 -0.0686 0.2307 0.118 Uiso 0.405(13) 1 calc R U P A 2
C136 C -0.047(2) 0.0389(17) 0.2341(9) 0.136(9) Uani 0.405(13) 1 d D U P A 2
C137 C -0.0769(14) 0.0892(14) 0.2259(10) 0.137(8) Uani 0.405(13) 1 d D U P A 2
H137 H -0.0717 0.0990 0.2069 0.165 Uiso 0.405(13) 1 calc R U P A 2
C138 C -0.057(2) 0.1327(13) 0.2461(11) 0.127(8) Uani 0.405(13) 1 d D U P A 2
C139 C -0.040(2) 0.1783(16) 0.2345(9) 0.113(8) Uani 0.405(13) 1 d D U P A 2
H139 H -0.0320 0.1784 0.2162 0.136 Uiso 0.405(13) 1 calc R U P A 2
C140 C -0.1346(13) 0.070(2) 0.2323(11) 0.148(9) Uani 0.405(13) 1 d D U P A 2
C141 C -0.1726(17) 0.066(3) 0.2145(9) 0.157(11) Uani 0.405(13) 1 d D U P A 2
H141 H -0.1672 0.0763 0.1966 0.188 Uiso 0.405(13) 1 calc R U P A 2
C142 C -0.036(2) 0.2243(12) 0.2490(9) 0.131(11) Uani 0.405(13) 1 d D U P A 2
H142 H -0.0249 0.2559 0.2406 0.157 Uiso 0.405(13) 1 calc R U P A 2
C143 C -0.2236(12) 0.047(3) 0.2237(9) 0.136(10) Uani 0.405(13) 1 d D U P A 2
H143 H -0.2530 0.0417 0.2124 0.163 Uiso 0.405(13) 1 calc R U P A 2
O33A O -0.0246(17) 0.5924(14) 0.1580(6) 0.174(12) Uani 0.522(13) 1 d D U P D 1
C159 C -0.0567(17) 0.6301(15) 0.1588(8) 0.146(12) Uani 0.522(13) 1 d D U P D 1
H159 H -0.0866 0.6300 0.1476 0.175 Uiso 0.522(13) 1 calc R U P D 1
N6A N -0.0488(14) 0.6703(13) 0.1755(6) 0.137(9) Uani 0.522(13) 1 d D U P D 1
C160 C -0.0019(18) 0.666(2) 0.1917(10) 0.157(11) Uani 0.522(13) 1 d D U P D 1
H16A H -0.0060 0.6880 0.2076 0.235 Uiso 0.522(13) 1 calc R U P D 1
H16B H 0.0284 0.6787 0.1815 0.235 Uiso 0.522(13) 1 calc R U P D 1
H16C H 0.0037 0.6298 0.1969 0.235 Uiso 0.522(13) 1 calc R U P D 1
C161 C -0.074(2) 0.7161(18) 0.1789(11) 0.157(11) Uani 0.522(13) 1 d D U P D 1
H16D H -0.0754 0.7246 0.1979 0.235 Uiso 0.522(13) 1 calc R U P D 1
H16E H -0.1097 0.7133 0.1719 0.235 Uiso 0.522(13) 1 calc R U P D 1
H16F H -0.0552 0.7439 0.1695 0.235 Uiso 0.522(13) 1 calc R U P D 1
O33B O -0.2163(17) 0.6635(16) 0.1623(8) 0.174(12) Uani 0.478(13) 1 d D U P D 2
C162 C -0.1849(15) 0.6863(16) 0.1779(7) 0.132(15) Uani 0.478(13) 1 d D U P D 2
H162 H -0.1961 0.6941 0.1954 0.158 Uiso 0.478(13) 1 calc R U P D 2
N6B N -0.1357(14) 0.7000(14) 0.1706(7) 0.137(9) Uani 0.478(13) 1 d D U P D 2
C163 C -0.120(2) 0.687(2) 0.1440(8) 0.146(12) Uani 0.478(13) 1 d D U P D 2
H16G H -0.0845 0.6729 0.1442 0.218 Uiso 0.478(13) 1 calc R U P D 2
H16H H -0.1207 0.7193 0.1331 0.218 Uiso 0.478(13) 1 calc R U P D 2
H16I H -0.1444 0.6616 0.1365 0.218 Uiso 0.478(13) 1 calc R U P D 2
C164 C -0.0975(19) 0.727(2) 0.1835(11) 0.157(11) Uani 0.478(13) 1 d D U P D 2
H16J H -0.0637 0.7094 0.1805 0.235 Uiso 0.478(13) 1 calc R U P D 2
H16K H -0.1052 0.7269 0.2025 0.235 Uiso 0.478(13) 1 calc R U P D 2
H16L H -0.0960 0.7627 0.1769 0.235 Uiso 0.478(13) 1 calc R U P D 2
O37A O -0.1032(9) 0.3405(10) 0.1451(5) 0.106(8) Uani 0.565(17) 1 d D U P E 1
C174 C -0.1153(8) 0.3611(11) 0.1235(5) 0.076(7) Uani 0.565(17) 1 d D U P E 1
H174 H -0.0920 0.3855 0.1155 0.092 Uiso 0.565(17) 1 calc R U P E 1
N10A N -0.1611(10) 0.3492(14) 0.1112(5) 0.126(11) Uani 0.565(17) 1 d D U P E 1
C175 C -0.2046(10) 0.3427(13) 0.1298(6) 0.090(9) Uani 0.565(17) 1 d D U P E 1
H17J H -0.2370 0.3364 0.1199 0.135 Uiso 0.565(17) 1 calc R U P E 1
H17K H -0.2084 0.3746 0.1404 0.135 Uiso 0.565(17) 1 calc R U P E 1
H17L H -0.1975 0.3128 0.1415 0.135 Uiso 0.565(17) 1 calc R U P E 1
C176 C -0.1779(16) 0.3756(15) 0.0892(6) 0.122(13) Uani 0.565(17) 1 d D U P E 1
H17M H -0.2008 0.3527 0.0787 0.184 Uiso 0.565(17) 1 calc R U P E 1
H17N H -0.1476 0.3860 0.0785 0.184 Uiso 0.565(17) 1 calc R U P E 1
H17O H -0.1974 0.4069 0.0946 0.184 Uiso 0.565(17) 1 calc R U P E 1
O37B O -0.102(2) 0.2675(18) 0.1087(13) 0.24(3) Uani 0.435(17) 1 d D U P E 2
C177 C -0.1360(17) 0.2962(13) 0.0987(11) 0.148(16) Uani 0.435(17) 1 d D U P E 2
H177 H -0.1643 0.2793 0.0899 0.177 Uiso 0.435(17) 1 calc R U P E 2
N10B N -0.1368(13) 0.3482(12) 0.0990(8) 0.102(10) Uani 0.435(17) 1 d D U P E 2
C178 C -0.127(2) 0.3769(19) 0.0750(9) 0.137(19) Uani 0.435(17) 1 d D U P E 2
H17P H -0.1337 0.4143 0.0780 0.205 Uiso 0.435(17) 1 calc R U P E 2
H17Q H -0.1509 0.3642 0.0611 0.205 Uiso 0.435(17) 1 calc R U P E 2
H17R H -0.0909 0.3718 0.0694 0.205 Uiso 0.435(17) 1 calc R U P E 2
C179 C -0.158(2) 0.3815(17) 0.1171(9) 0.125(17) Uani 0.435(17) 1 d D U P E 2
H17S H -0.1304 0.4033 0.1248 0.187 Uiso 0.435(17) 1 calc R U P E 2
H17T H -0.1752 0.3613 0.1311 0.187 Uiso 0.435(17) 1 calc R U P E 2
H17U H -0.1840 0.4040 0.1083 0.187 Uiso 0.435(17) 1 calc R U P E 2
O38 O 0.1055(9) 0.6015(7) 0.0813(4) 0.179(9) Uani 1 1 d D U . F 2
C180 C 0.0933(8) 0.6414(8) 0.0681(4) 0.121(8) Uani 1 1 d D U . F 2
H180 H 0.0663 0.6380 0.0552 0.146 Uiso 1 1 calc R U . F 2
N11 N 0.1156(5) 0.6884(5) 0.0710(3) 0.088(4) Uani 1 1 d D U . F 2
C181 C 0.1595(8) 0.6933(10) 0.0896(5) 0.146(11) Uani 1 1 d D U . F 2
H18A H 0.1734 0.7292 0.0890 0.218 Uiso 1 1 calc R U . F 2
H18B H 0.1873 0.6685 0.0848 0.218 Uiso 1 1 calc R U . F 2
H18C H 0.1473 0.6857 0.1076 0.218 Uiso 1 1 calc R U . F 2
C182 C 0.1101(7) 0.7322(9) 0.0549(5) 0.149(12) Uani 1 1 d D U . F 2
H18D H 0.1360 0.7588 0.0600 0.223 Uiso 1 1 calc R U . F 2
H18E H 0.0747 0.7467 0.0570 0.223 Uiso 1 1 calc R U . F 2
H18F H 0.1156 0.7222 0.0364 0.223 Uiso 1 1 calc R U . F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Zn7 O2 Zn6 107.1(3) . .
Zn7 O2 Zn8 113.4(3) . .
Zn6 O2 Zn8 117.5(3) . .
Zn7 O2 Zn5 104.7(3) . .
Zn6 O2 Zn5 106.9(3) . .
Zn8 O2 Zn5 106.4(3) . .
Zn3 O1 Zn2 106.3(3) 6 6_545
Zn3 O1 Zn4 110.9(3) 6 1_655
Zn2 O1 Zn4 106.7(3) 6_545 1_655
Zn3 O1 Zn1 112.6(3) 6 6
Zn2 O1 Zn1 106.7(3) 6_545 6
Zn4 O1 Zn1 113.2(3) 1_655 6
O23 Zn5 O10 98.6(5) . .
O23 Zn5 O2 115.3(3) . .
O10 Zn5 O2 126.2(4) . .
O23 Zn5 O18 101.0(5) . .
O10 Zn5 O18 104.8(4) . .
O2 Zn5 O18 107.8(3) . .
O23 Zn5 Zn7 79.3(3) . .
O10 Zn5 Zn7 147.3(3) . .
O2 Zn5 Zn7 37.20(18) . .
O18 Zn5 Zn7 107.6(3) . .
O23 Zn5 Zn6 133.1(3) . .
O10 Zn5 Zn6 128.1(4) . .
O2 Zn5 Zn6 36.1(2) . .
O18 Zn5 Zn6 73.3(2) . .
Zn7 Zn5 Zn6 59.86(4) . .
O23 Zn5 Zn8 118.4(4) . .
O10 Zn5 Zn8 91.1(3) . .
O2 Zn5 Zn8 36.63(19) . .
O18 Zn5 Zn8 134.7(3) . .
Zn7 Zn5 Zn8 62.81(5) . .
Zn6 Zn5 Zn8 63.89(5) . .
O30 Zn1 O1 136.0(6) . 6_455
O1 Zn1 O30B 149.3(12) 6_455 .
O30 Zn1 O4 106.3(6) . .
O1 Zn1 O4 110.3(3) 6_455 .
O30B Zn1 O4 99.1(12) . .
O30 Zn1 O7 103.0(6) . 6
O1 Zn1 O7 98.5(3) 6_455 6
O30B Zn1 O7 70.5(10) . 6
O4 Zn1 O7 93.2(4) . 6
O30 Zn1 O12 67.0(6) . .
O1 Zn1 O12 90.4(4) 6_455 .
O30B Zn1 O12 99.3(10) . .
O4 Zn1 O12 88.3(4) . .
O7 Zn1 O12 169.9(6) 6 .
O30 Zn1 Zn2 102.5(6) . 1_565
O1 Zn1 Zn2 36.13(16) 6_455 1_565
O30B Zn1 Zn2 129.9(12) . 1_565
O4 Zn1 Zn2 122.4(2) . 1_565
O7 Zn1 Zn2 127.0(2) 6 1_565
O12 Zn1 Zn2 59.3(3) . 1_565
O1 Zn4 O15 114.3(3) 1_455 6_445
O1 Zn4 O8 112.9(3) 1_455 .
O15 Zn4 O8 114.4(4) 6_445 .
O1 Zn4 O13 113.0(3) 1_455 .
O15 Zn4 O13 102.6(3) 6_445 .
O8 Zn4 O13 98.0(3) . .
O1 Zn4 Zn2 36.58(18) 1_455 6_445
O15 Zn4 Zn2 77.7(2) 6_445 6_445
O8 Zn4 Zn2 134.1(2) . 6_445
O13 Zn4 Zn2 123.4(2) . 6_445
O1 Zn2 O16 113.9(3) 6_445 .
O1 Zn2 O11 125.3(3) 6_445 .
O16 Zn2 O11 104.2(4) . .
O1 Zn2 O20 109.2(3) 6_445 6_445
O16 Zn2 O20 104.0(4) . 6_445
O11 Zn2 O20 97.2(3) . 6_445
O1 Zn2 Zn3 36.84(17) 6_445 1_545
O16 Zn2 Zn3 126.2(3) . 1_545
O11 Zn2 Zn3 129.6(2) . 1_545
O20 Zn2 Zn3 72.5(2) 6_445 1_545
O1 Zn2 Zn4 36.69(17) 6_445 6_545
O16 Zn2 Zn4 77.2(3) . 6_545
O11 Zn2 Zn4 141.4(2) . 6_545
O20 Zn2 Zn4 120.3(2) 6_445 6_545
Zn3 Zn2 Zn4 61.87(4) 1_545 6_545
O1 Zn2 Zn1 37.20(17) 6_445 1_545
O16 Zn2 Zn1 127.2(3) . 1_545
O11 Zn2 Zn1 88.5(2) . 1_545
O20 Zn2 Zn1 125.3(3) 6_445 1_545
Zn3 Zn2 Zn1 62.98(4) 1_545 1_545
Zn4 Zn2 Zn1 63.18(4) 6_545 1_545
O26A Zn6 O2 111.3(8) . .
O26B Zn6 O2 116.2(10) . .
O26A Zn6 O22 111.9(8) . .
O26B Zn6 O22 119.9(12) . .
O2 Zn6 O22 111.7(3) . .
O26A Zn6 O17 108.7(7) . .
O26B Zn6 O17 93.3(11) . .
O2 Zn6 O17 113.6(3) . .
O22 Zn6 O17 99.0(4) . .
O26A Zn6 Zn7 125.2(7) . .
O26B Zn6 Zn7 138.4(10) . .
O2 Zn6 Zn7 36.48(18) . .
O22 Zn6 Zn7 75.3(3) . .
O17 Zn6 Zn7 124.1(3) . .
O26A Zn6 Zn5 129.1(7) . .
O26B Zn6 Zn5 123.0(11) . .
O2 Zn6 Zn5 37.0(2) . .
O22 Zn6 Zn5 117.1(3) . .
O17 Zn6 Zn5 76.6(3) . .
Zn7 Zn6 Zn5 59.37(4) . .
O6 Zn7 O2 118.1(3) . .
O6 Zn7 O21 106.0(4) . .
O2 Zn7 O21 114.4(3) . .
O6 Zn7 O24 100.5(4) . .
O2 Zn7 O24 112.5(3) . .
O21 Zn7 O24 103.5(4) . .
O6 Zn7 Zn5 130.7(3) . .
O2 Zn7 Zn5 38.1(2) . .
O21 Zn7 Zn5 122.9(3) . .
O24 Zn7 Zn5 74.5(2) . .
O6 Zn7 Zn6 133.1(3) . .
O2 Zn7 Zn6 36.5(2) . .
O21 Zn7 Zn6 77.9(2) . .
O24 Zn7 Zn6 124.5(2) . .
Zn5 Zn7 Zn6 60.78(4) . .
O1 Zn3 O3 106.3(4) 6_455 .
O1 Zn3 O14 105.0(5) 6_455 .
O3 Zn3 O14 136.3(9) . .
O1 Zn3 O19 119.7(3) 6_455 6_455
O3 Zn3 O19 94.6(5) . 6_455
O14 Zn3 O19 95.6(5) . 6_455
O1 Zn3 O29 125.5(5) 6_455 .
O3 Zn3 O29 64.8(8) . .
O14 Zn3 O29 72.4(9) . .
O19 Zn3 O29 114.6(6) 6_455 .
O1 Zn3 Zn2 36.90(17) 6_455 1_565
O3 Zn3 Zn2 113.8(6) . 1_565
O14 Zn3 Zn2 109.6(6) . 1_565
O19 Zn3 Zn2 82.9(3) 6_455 1_565
O29 Zn3 Zn2 162.4(5) . 1_565
O2 Zn8 O5 96.6(4) . .
O2 Zn8 O27A 99.6(5) . .
O5 Zn8 O27A 113.4(9) . .
O2 Zn8 O28A 160.7(5) . .
O5 Zn8 O28A 88.0(6) . .
O2 Zn8 O28B 168.4(5) . .
O5 Zn8 O28B 75.6(6) . .
O2 Zn8 O27B 94.6(7) . .
O5 Zn8 O27B 132.6(10) . .
O2 Zn8 O9 93.1(5) . .
O5 Zn8 O9 145.1(10) . .
O27A Zn8 O9 97.8(8) . .
O28A Zn8 O9 73.1(7) . .
O28B Zn8 O9 98.2(7) . .
O27B Zn8 O9 79.5(9) . .
O2 Zn8 O31B 80.4(5) . .
O5 Zn8 O31B 74.8(10) . .
O9 Zn8 O31B 74.0(8) . .
O2 Zn8 Zn5 36.9(2) . .
O5 Zn8 Zn5 114.4(5) . .
O27A Zn8 Zn5 116.8(4) . .
O28A Zn8 Zn5 124.5(5) . .
O28B Zn8 Zn5 154.4(5) . .
O27B Zn8 Zn5 101.9(6) . .
O9 Zn8 Zn5 59.6(4) . .
O31B Zn8 Zn5 58.6(5) . .
C144 O28A Zn8 126.8(17) . .
O28A C144 N1A 121(2) . .
O28A C144 H144 119.6 . .
N1A C144 H144 119.6 . .
C144 N1A C146 128(3) . .
C144 N1A C145 119(2) . .
C146 N1A C145 113(2) . .
N1A C145 H14A 109.5 . .
N1A C145 H14B 109.5 . .
H14A C145 H14B 109.5 . .
N1A C145 H14C 109.5 . .
H14A C145 H14C 109.5 . .
H14B C145 H14C 109.5 . .
N1A C146 H14D 109.5 . .
N1A C146 H14E 109.5 . .
H14D C146 H14E 109.5 . .
N1A C146 H14F 109.5 . .
H14D C146 H14F 109.5 . .
H14E C146 H14F 109.5 . .
C244 O28B Zn8 116.4(16) . .
O28B C244 N1B 126(2) . .
O28B C244 H244 117.1 . .
N1B C244 H244 117.1 . .
C244 N1B C246 132(3) . .
C244 N1B C245 115(3) . .
C246 N1B C245 112(2) . .
N1B C245 H24A 109.5 . .
N1B C245 H24B 109.5 . .
H24A C245 H24B 109.5 . .
N1B C245 H24C 109.5 . .
H24A C245 H24C 109.5 . .
H24B C245 H24C 109.5 . .
N1B C246 H24D 109.5 . .
N1B C246 H24E 109.5 . .
H24D C246 H24E 109.5 . .
N1B C246 H24F 109.5 . .
H24D C246 H24F 109.5 . .
H24E C246 H24F 109.5 . .
C147 O29 Zn3 127.8(16) . .
O29 C147 N2 121(2) . .
O29 C147 H147 119.7 . .
N2 C147 H147 119.7 . .
C149 N2 C147 135(2) . .
C149 N2 C148 112(2) . .
C147 N2 C148 113.5(18) . .
N2 C148 H14G 109.5 . .
N2 C148 H14H 109.5 . .
H14G C148 H14H 109.5 . .
N2 C148 H14I 109.5 . .
H14G C148 H14I 109.5 . .
H14H C148 H14I 109.5 . .
N2 C149 H14J 109.5 . .
N2 C149 H14K 109.5 . .
H14J C149 H14K 109.5 . .
N2 C149 H14L 109.5 . .
H14J C149 H14L 109.5 . .
H14K C149 H14L 109.5 . .
C150 O30 Zn1 118.0(16) . .
O30 C150 N3 124(2) . .
O30 C150 H150 117.8 . .
N3 C150 H150 117.8 . .
C152 N3 C150 127(2) . .
C152 N3 C151 114(2) . .
C150 N3 C151 119(2) . .
N3 C151 H15A 109.5 . .
N3 C151 H15B 109.5 . .
H15A C151 H15B 109.5 . .
N3 C151 H15C 109.5 . .
H15A C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
N3 C152 H15D 109.5 . .
N3 C152 H15E 109.5 . .
H15D C152 H15E 109.5 . .
N3 C152 H15F 109.5 . .
H15D C152 H15F 109.5 . .
H15E C152 H15F 109.5 . .
C250 O30B Zn1 128(3) . .
O30B C250 N3B 129(4) . .
O30B C250 H250 115.5 . .
N3B C250 H250 115.5 . .
C250 N3B C252 129(3) . .
C250 N3B C251 118(3) . .
C252 N3B C251 113(3) . .
N3B C251 H25A 109.5 . .
N3B C251 H25B 109.5 . .
H25A C251 H25B 109.5 . .
N3B C251 H25C 109.5 . .
H25A C251 H25C 109.5 . .
H25B C251 H25C 109.5 . .
N3B C252 H25D 109.5 . .
N3B C252 H25E 109.5 . .
H25D C252 H25E 109.5 . .
N3B C252 H25F 109.5 . .
H25D C252 H25F 109.5 . .
H25E C252 H25F 109.5 . .
O31 C153 N4 123(3) . .
O31 C153 H153 118.7 . .
N4 C153 H153 118.7 . .
C153 N4 C155 126(3) . .
C153 N4 C154 120(3) . .
C155 N4 C154 114(3) . .
N4 C154 H15G 109.5 . .
N4 C154 H15H 109.5 . .
H15G C154 H15H 109.5 . .
N4 C154 H15I 109.5 . .
H15G C154 H15I 109.5 . .
H15H C154 H15I 109.5 . .
N4 C155 H15J 109.5 . .
N4 C155 H15K 109.5 . .
H15J C155 H15K 109.5 . .
N4 C155 H15L 109.5 . .
H15J C155 H15L 109.5 . .
H15K C155 H15L 109.5 . .
C253 O31B Zn8 117.4(18) . .
O31B C253 N4B 130(3) . .
O31B C253 H253 115.1 . .
N4B C253 H253 115.1 . .
C253 N4B C255 128(2) . .
C253 N4B C254 120(2) . .
C255 N4B C254 111(2) . .
N4B C254 H25G 109.5 . .
N4B C254 H25H 109.5 . .
H25G C254 H25H 109.5 . .
N4B C254 H25I 109.5 . .
H25G C254 H25I 109.5 . .
H25H C254 H25I 109.5 . .
N4B C255 H25J 109.5 . .
N4B C255 H25K 109.5 . .
H25J C255 H25K 109.5 . .
N4B C255 H25L 109.5 . .
H25J C255 H25L 109.5 . .
H25K C255 H25L 109.5 . .
O4 C21 O3 124.3(11) . .
O4 C21 C1 121.2(11) . .
O3 C21 C1 114.4(11) . .
C21 O3 Zn3 134.3(9) . .
C21 O4 Zn1 126.2(7) . .
O5 C22 O6 123.9(12) . .
O5 C22 C4 120.0(12) . .
O6 C22 C4 116.1(12) . .
C22 O5 Zn8 144.8(13) . .
C22 O6 Zn7 120.2(8) . .
C2 C1 C6 118.1(9) . .
C2 C1 C21 118.5(10) . .
C6 C1 C21 123.3(9) . .
C3 C2 C1 121.2(12) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 120.7(12) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.7(10) . .
C3 C4 C22 117.8(10) . .
C5 C4 C22 122.5(10) . .
C4 C5 C6 118.1(9) . .
C4 C5 C7 128.5(9) . .
C6 C5 C7 113.3(8) . .
C1 C6 C5 121.3(9) . .
C1 C6 C8 125.9(9) . .
C5 C6 C8 111.9(8) . .
C15 C7 C5 105.6(8) . .
C15 C7 C9 106.8(8) . .
C5 C7 C9 106.4(8) . .
C15 C7 H7 112.5 . .
C5 C7 H7 112.5 . .
C9 C7 H7 112.5 . .
C16 C8 C10 106.1(8) . .
C16 C8 C6 104.7(8) . .
C10 C8 C6 107.7(9) . .
C16 C8 H8 112.6 . .
C10 C8 H8 112.6 . .
C6 C8 H8 112.6 . .
C14 C9 C10 119.6(9) . .
C14 C9 C7 129.7(9) . .
C10 C9 C7 110.7(8) . .
C11 C10 C9 121.9(9) . .
C11 C10 C8 124.5(8) . .
C9 C10 C8 113.6(8) . .
C10 C11 C12 113.3(9) . .
C10 C11 H11 123.3 . .
C12 C11 H11 123.3 . .
C13 C12 C11 123.4(11) . .
C13 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C12 C13 C14 121.6(12) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C9 C14 C13 119.9(11) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C20 C15 C16 120.9(11) . .
C20 C15 C7 127.0(10) . .
C16 C15 C7 112.0(8) . .
C17 C16 C15 118.5(10) . .
C17 C16 C8 127.7(9) . .
C15 C16 C8 113.8(9) . .
C16 C17 C18 118.3(11) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C19 C18 C17 120.1(11) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 121.7(11) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C15 C20 C19 120.3(12) . .
C15 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
O8 C43 O7 127.0(9) . .
O8 C43 C23 117.0(9) . .
O7 C43 C23 115.7(9) . .
C43 O7 Zn1 134.9(7) . 6_455
C43 O8 Zn4 122.7(7) . .
O9 C44 O10 122.0(13) . .
O9 C44 C26 121.5(12) . .
O10 C44 C26 116.3(12) . .
C44 O9 Zn8 147.7(14) . .
C44 O10 Zn5 112.6(9) . .
C28 C23 C24 117.2(8) . .
C28 C23 C43 123.1(8) . .
C24 C23 C43 119.7(8) . .
C25 C24 C23 123.9(10) . .
C25 C24 H24 118.1 . .
C23 C24 H24 118.1 . .
C24 C25 C26 120.4(10) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 117.9(9) . .
C27 C26 C44 124.3(10) . .
C25 C26 C44 117.5(10) . .
C26 C27 C28 119.6(9) . .
C26 C27 C29 127.6(8) . .
C28 C27 C29 112.8(8) . .
C23 C28 C27 120.8(8) . .
C23 C28 C30 127.6(8) . .
C27 C28 C30 111.1(8) . .
C37 C29 C27 105.6(8) . .
C37 C29 C31 106.5(8) . .
C27 C29 C31 105.4(8) . .
C37 C29 H29 112.9 . .
C27 C29 H29 112.9 . .
C31 C29 H29 112.9 . .
C38 C30 C32 107.0(8) . .
C38 C30 C28 105.4(8) . .
C32 C30 C28 109.0(8) . .
C38 C30 H30 111.7 . .
C32 C30 H30 111.7 . .
C28 C30 H30 111.7 . .
C36 C31 C32 119.1(10) . .
C36 C31 C29 130.1(10) . .
C32 C31 C29 110.5(8) . .
C33 C32 C31 121.1(9) . .
C33 C32 C30 125.2(10) . .
C31 C32 C30 113.6(8) . .
C32 C33 C34 114.1(11) . .
C32 C33 H33 123.0 . .
C34 C33 H33 123.0 . .
C35 C34 C33 124.0(12) . .
C35 C34 H34 118.0 . .
C33 C34 H34 118.0 . .
C34 C35 C36 119.9(12) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C31 C36 C35 121.6(12) . .
C31 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C42 C37 C38 120.8(10) . .
C42 C37 C29 125.4(10) . .
C38 C37 C29 113.6(8) . .
C39 C38 C37 119.2(10) . .
C39 C38 C30 128.8(10) . .
C37 C38 C30 112.0(8) . .
C38 C39 C40 118.4(12) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
C41 C40 C39 117.6(11) . .
C41 C40 H40 121.2 . .
C39 C40 H40 121.2 . .
C40 C41 C42 124.5(12) . .
C40 C41 H41 117.8 . .
C42 C41 H41 117.8 . .
C37 C42 C41 119.1(11) . .
C37 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
O12 C65 O11 119.7(10) 1_545 .
O12 C65 C45 120.8(10) 1_545 .
O11 C65 C45 118.9(9) . .
C65 O11 Zn2 113.1(7) . .
C65 O12 Zn1 133.7(10) 1_565 .
O13 C66 O14 126.6(10) . 6_455
O13 C66 C48 117.3(10) . .
O14 C66 C48 116.0(10) 6_455 .
C66 O13 Zn4 123.4(7) . .
C66 O14 Zn3 135.9(9) 6 .
C50 C45 C46 118.7(8) . .
C50 C45 C65 125.1(8) . .
C46 C45 C65 116.2(8) . .
C47 C46 C45 119.6(10) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 122.7(10) . 7
C46 C47 H47 118.7 . .
C48 C47 H47 118.7 7 .
C47 C48 C49 119.0(9) 7 .
C47 C48 C66 117.8(9) 7 .
C49 C48 C66 122.1(9) . .
C48 C49 C50 118.6(9) . 7
C48 C49 C51 128.9(9) . .
C50 C49 C51 112.4(8) 7 .
C45 C50 C49 120.7(8) . 7
C45 C50 C52 128.5(8) . .
C49 C50 C52 110.8(8) 7 .
C59 C51 C49 104.6(7) . .
C59 C51 C53 106.8(8) . .
C49 C51 C53 106.9(8) . .
C59 C51 H51 112.7 . .
C49 C51 H51 112.7 . .
C53 C51 H51 112.7 . .
C60 C52 C54 106.8(9) . .
C60 C52 C50 107.8(9) . .
C54 C52 C50 108.0(9) . .
C60 C52 H52 111.3 . .
C54 C52 H52 111.3 . .
C50 C52 H52 111.3 . .
C58 C53 C54 117.7(13) . 7
C58 C53 C51 130.5(12) . .
C54 C53 C51 111.3(8) 7 .
C53 C54 C55 120.9(11) 7 .
C53 C54 C52 113.4(10) 7 .
C55 C54 C52 125.4(12) . .
C54 C55 C56 112.4(13) . .
C54 C55 H55 123.8 . .
C56 C55 H55 123.8 . .
C57 C56 C55 126.3(17) . .
C57 C56 H56 116.9 . .
C55 C56 H56 116.9 . .
C56 C57 C58 113.5(19) . 7
C56 C57 H57 123.2 . .
C58 C57 H57 123.2 7 .
C53 C58 C57 125.2(16) . 7
C53 C58 H58 117.4 . .
C57 C58 H58 117.4 7 .
C64 C59 C60 120.0(11) . 7
C64 C59 C51 126.5(10) . .
C60 C59 C51 113.1(9) 7 .
C61 C60 C59 119.4(11) . 7
C61 C60 C52 129.6(11) . .
C59 C60 C52 110.9(9) 7 .
C60 C61 C62 117.3(12) . .
C60 C61 H61 121.4 . .
C62 C61 H61 121.4 . .
C63 C62 C61 121.4(14) . .
C63 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C62 C63 C64 119.8(15) . 7
C62 C63 H63 120.1 . .
C64 C63 H63 120.1 7 .
C59 C64 C63 120.6(13) . 7
C59 C64 H64 119.7 . .
C63 C64 H64 119.7 7 .
O16 C87 O15 126.5(9) . .
O16 C87 C67 115.0(9) . .
O15 C87 C67 118.4(9) . .
C87 O15 Zn4 128.8(7) . 6_545
C87 O16 Zn2 129.7(8) . .
O17 C88 O18 125.1(9) . .
O17 C88 C70 117.7(10) . .
O18 C88 C70 116.9(9) . .
C88 O17 Zn6 127.0(7) . .
C88 O18 Zn5 124.8(7) . .
C72 C67 C68 117.0(9) . .
C72 C67 C87 126.2(10) . .
C68 C67 C87 116.7(9) . .
C69 C68 C67 124.1(11) . .
C69 C68 H68 117.9 . .
C67 C68 H68 117.9 . .
C68 C69 C70 118.0(12) . .
C68 C69 H69 121.0 . .
C70 C69 H69 121.0 . .
C71 C70 C69 121.3(11) . .
C71 C70 C88 121.3(10) . .
C69 C70 C88 117.4(11) . .
C70 C71 C72 117.5(10) . .
C70 C71 C73 128.8(10) . .
C72 C71 C73 113.7(9) . .
C67 C72 C71 121.9(10) . .
C67 C72 C74 128.8(10) . .
C71 C72 C74 109.3(9) . .
C81 C73 C71 105.2(9) . .
C81 C73 C75 107.6(9) . .
C71 C73 C75 106.1(9) . .
C81 C73 H73 112.5 . .
C71 C73 H73 112.5 . .
C75 C73 H73 112.5 . .
C82 C74 C76 107.4(10) . .
C82 C74 C72 107.2(10) . .
C76 C74 C72 108.7(9) . .
C82 C74 H74 111.2 . .
C76 C74 H74 111.2 . .
C72 C74 H74 111.2 . .
C80 C75 C76 121.7(11) . .
C80 C75 C73 129.7(11) . .
C76 C75 C73 108.6(10) . .
C77 C76 C75 119.8(11) . .
C77 C76 C74 126.2(11) . .
C75 C76 C74 114.1(10) . .
C76 C77 C78 113.5(14) . .
C76 C77 H77 123.2 . .
C78 C77 H77 123.3 . .
C79 C78 C77 126.3(18) . .
C79 C78 H78 116.8 . .
C77 C78 H78 116.8 . .
C78 C79 C80 117.6(17) . .
C78 C79 H79 121.2 . .
C80 C79 H79 121.2 . .
C75 C80 C79 119.8(14) . .
C75 C80 H80 120.1 . .
C79 C80 H80 120.1 . .
C86 C81 C82 121.5(11) . .
C86 C81 C73 124.8(12) . .
C82 C81 C73 113.5(9) . .
C83 C82 C81 116.7(12) . .
C83 C82 C74 132.1(13) . .
C81 C82 C74 110.9(9) . .
C82 C83 C84 119.7(14) . .
C82 C83 H83 120.1 . .
C84 C83 H83 120.1 . .
C85 C84 C83 120.4(14) . .
C85 C84 H84 119.8 . .
C83 C84 H84 119.8 . .
C84 C85 C86 119.8(15) . .
C84 C85 H85 120.1 . .
C86 C85 H85 120.1 . .
C85 C86 C81 119.9(14) . .
C85 C86 H86 120.1 . .
C81 C86 H86 120.1 . .
O20 C109 O19 126.3(9) . .
O20 C109 C89 116.8(10) . .
O19 C109 C89 116.9(9) . .
C109 O19 Zn3 122.3(7) . 6
C109 O20 Zn2 134.8(7) . 6_545
O21 C110 O22 124.4(9) . .
O21 C110 C92 116.2(9) . .
O22 C110 C92 119.4(9) . .
C110 O21 Zn7 130.0(7) . .
C110 O22 Zn6 131.9(8) . .
C94 C89 C90 118.8(9) . .
C94 C89 C109 122.8(9) . .
C90 C89 C109 118.4(9) . .
C91 C90 C89 121.0(11) . .
C91 C90 H90 119.5 . .
C89 C90 H90 119.5 . .
C90 C91 C92 121.2(10) . .
C90 C91 H91 119.4 . .
C92 C91 H91 119.4 . .
C93 C92 C91 120.6(8) . .
C93 C92 C110 121.0(9) . .
C91 C92 C110 118.4(8) . .
C92 C93 C94 117.1(8) . .
C92 C93 C95 129.6(9) . .
C94 C93 C95 113.2(8) . .
C89 C94 C93 121.2(9) . .
C89 C94 C96 127.8(9) . .
C93 C94 C96 110.7(9) . .
C93 C95 C103 105.8(10) . .
C93 C95 C97 106.7(10) . .
C103 C95 C97 105.9(10) . .
C93 C95 H95 112.6 . .
C103 C95 H95 112.6 . .
C97 C95 H95 112.6 . .
C104 C96 C98 108.3(11) . .
C104 C96 C94 106.6(11) . .
C98 C96 C94 107.6(10) . .
C104 C96 H96 111.4 . .
C98 C96 H96 111.4 . .
C94 C96 H96 111.4 . .
C102 C97 C98 119.2(12) . .
C102 C97 C95 130.4(11) . .
C98 C97 C95 109.9(9) . .
C99 C98 C97 119.6(11) . .
C99 C98 C96 127.9(12) . .
C97 C98 C96 112.5(11) . .
C98 C99 C100 116.1(14) . .
C98 C99 H99 122.0 . .
C100 C99 H99 122.0 . .
C101 C100 C99 123.4(16) . .
C101 C100 H100 118.3 . .
C99 C100 H100 118.3 . .
C100 C101 C102 119.0(16) . .
C100 C101 H101 120.5 . .
C102 C101 H101 120.5 . .
C97 C102 C101 122.2(13) . .
C97 C102 H102 118.9 . .
C101 C102 H102 118.9 . .
C108 C103 C104 119.6(14) . .
C108 C103 C95 126.8(14) . .
C104 C103 C95 113.3(11) . .
C105 C104 C103 118.2(15) . .
C105 C104 C96 129.6(14) . .
C103 C104 C96 112.0(11) . .
C104 C105 C106 121.5(17) . .
C104 C105 H105 119.2 . .
C106 C105 H105 119.2 . .
C107 C106 C105 117.5(18) . .
C107 C106 H106 121.2 . .
C105 C106 H106 121.2 . .
C106 C107 C108 120.6(18) . .
C106 C107 H107 119.7 . .
C108 C107 H107 119.7 . .
C103 C108 C107 121.9(17) . .
C103 C108 H108 119.1 . .
C107 C108 H108 119.1 . .
O24 C111 O23 125.6(11) . .
O24 C111 C112 123.0(10) . .
O23 C111 C112 111.4(10) . .
C111 O23 Zn5 125.8(8) . .
C111 O24 Zn7 131.3(8) . .
C113 C112 C114 114.8(11) . .
C113 C112 C111 118.9(10) . .
C114 C112 C111 124.5(11) . .
C113 C113 C112 122.5(7) 7 .
C113 C113 H113 118.7 7 .
C112 C113 H113 118.7 . .
C114 C114 C112 122.0(7) 7 .
C114 C114 C115 113.4(6) 7 .
C112 C114 C115 124.4(10) . .
C114 C115 C116 104.6(9) . .
C114 C115 C118 103.6(9) . .
C116 C115 C118 108.6(8) . .
C114 C115 H115 113.1 . .
C116 C115 H115 113.1 . .
C118 C115 H115 113.1 . .
C118 C116 C117 122.0(10) 7 .
C118 C116 C115 114.3(9) 7 .
C117 C116 C115 123.1(9) . .
C120 C117 C116 115.6(10) . .
C120 C117 H117 122.2 . .
C116 C117 H117 122.2 . .
C119 C118 C116 123.5(11) . 7
C119 C118 C115 124.8(10) . .
C116 C118 C115 111.2(9) 7 .
C118 C119 C121 116.1(11) . .
C118 C119 H119 122.0 . .
C121 C119 H119 122.0 . .
C117 C120 C121 122.5(12) . 7
C117 C120 H120 118.8 . .
C121 C120 H120 118.8 7 .
C120 C121 C119 119.5(11) 7 .
C120 C121 H121 120.3 7 .
C119 C121 H121 120.3 . .
O27A C122 O26A 128(2) . .
O27A C122 C123 121(2) . .
O26A C122 C123 109.2(19) . .
C122 O26A Zn6 124(2) . .
C122 O27A Zn8 134.4(15) . .
C124 C123 C125 108(2) . .
C124 C123 C122 123(2) . .
C125 C123 C122 121(2) . .
C123 C125 C126 126(3) . .
C125 C126 C127 104(2) . .
C125 C126 C129 100(2) . .
C127 C126 C129 119(3) . .
C125 C126 H126 111.0 . .
C127 C126 H126 111.0 . .
C129 C126 H126 111.0 . .
C128 C127 C129 83(3) . 8
C128 C127 C126 115(3) . .
C129 C127 C126 124(4) 8 .
C127 C128 C131 114(3) . .
C127 C128 C129 49(2) . 8
C131 C128 C129 66(3) . 8
C127 C128 H128 123.1 . .
C131 C128 H128 123.1 . .
C129 C128 H128 164.4 8 .
C130 C129 C127 153(3) . 8
C130 C129 C126 119(3) . .
C127 C129 C126 88(3) 8 .
C130 C129 C131 62(2) . 8
C127 C129 C131 92(3) 8 8
C126 C129 C131 177(4) . 8
C130 C129 C128 107(2) . 8
C127 C129 C128 47.9(18) 8 8
C126 C129 C128 134(3) . 8
C131 C129 C128 45.0(14) 8 8
C129 C130 C132 120(3) . .
C129 C130 C131 73(2) . 8
C132 C130 C131 49(3) . 8
C129 C130 H130 120.2 . .
C132 C130 H130 120.2 . .
C131 C130 H130 159.5 8 .
C132 C131 C128 166(5) 8 .
C132 C131 C130 57(2) 8 8
C128 C131 C130 113(4) . 8
C132 C131 C129 100(4) 8 8
C128 C131 C129 69(3) . 8
C130 C131 C129 45.0(19) 8 8
C132 C131 H131 97.0 8 .
C128 C131 H131 97.0 . .
C130 C131 H131 126.0 8 .
C129 C131 H131 139.0 8 .
C131 C132 C130 73(3) 8 .
C131 C132 H132 143.4 8 .
C130 C132 H132 143.4 . .
O27B C133 O26B 127(3) . .
O27B C133 C134 122(3) . .
O26B C133 C134 110(2) . .
C133 O26B Zn6 120(3) . .
C133 O27B Zn8 139(2) . .
C135 C134 C136 112(3) . .
C135 C134 C133 124(3) . .
C136 C134 C133 123(2) . .
C134 C135 C135 104(4) . 8
C134 C135 H135 128.0 . .
C135 C135 H135 128.0 8 .
C134 C136 C137 131(3) . .
C134 C136 C136 114(3) . 8
C137 C136 C136 103(3) . 8
C136 C137 C140 99(3) . .
C136 C137 C138 105(3) . .
C140 C137 C138 112(3) . .
C136 C137 H137 113.4 . .
C140 C137 H137 113.4 . .
C138 C137 H137 113.4 . .
C140 C138 C139 118(3) 8 .
C140 C138 C137 123(4) 8 .
C139 C138 C137 115(3) . .
C138 C139 C142 121(2) . .
C138 C139 H139 119.4 . .
C142 C139 H139 119.4 . .
C138 C140 C141 131(4) 8 .
C138 C140 C137 104(3) 8 .
C141 C140 C137 124(4) . .
C140 C141 C143 117(2) . .
C140 C141 H141 121.4 . .
C143 C141 H141 121.4 . .
C139 C142 C143 119.3(15) . 8
C139 C142 H142 120.3 . .
C143 C142 H142 120.3 8 .
C142 C143 C141 112.8(15) 8 .
C142 C143 H143 123.6 8 .
C141 C143 H143 123.6 . .
O33A C159 N6A 120(3) . .
O33A C159 H159 119.9 . .
N6A C159 H159 119.9 . .
C159 N6A C161 132(3) . .
C159 N6A C160 115(3) . .
C161 N6A C160 112(3) . .
N6A C160 H16A 109.5 . .
N6A C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
N6A C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
N6A C161 H16D 109.5 . .
N6A C161 H16E 109.5 . .
H16D C161 H16E 109.5 . .
N6A C161 H16F 109.5 . .
H16D C161 H16F 109.5 . .
H16E C161 H16F 109.5 . .
O33B C162 N6B 122(3) . .
O33B C162 H162 118.8 . .
N6B C162 H162 118.8 . .
C164 N6B C162 132(3) . .
C164 N6B C163 111(3) . .
C162 N6B C163 117(3) . .
N6B C163 H16G 109.5 . .
N6B C163 H16H 109.5 . .
H16G C163 H16H 109.5 . .
N6B C163 H16I 109.5 . .
H16G C163 H16I 109.5 . .
H16H C163 H16I 109.5 . .
N6B C164 H16J 109.5 . .
N6B C164 H16K 109.5 . .
H16J C164 H16K 109.5 . .
N6B C164 H16L 109.5 . .
H16J C164 H16L 109.5 . .
H16K C164 H16L 109.5 . .
O37A C174 N10A 121(2) . .
O37A C174 H174 119.4 . .
N10A C174 H174 119.4 . .
C174 N10A C176 122(3) . .
C174 N10A C175 113(2) . .
C176 N10A C175 110(2) . .
N10A C175 H17J 109.5 . .
N10A C175 H17K 109.5 . .
H17J C175 H17K 109.5 . .
N10A C175 H17L 109.5 . .
H17J C175 H17L 109.5 . .
H17K C175 H17L 109.5 . .
N10A C176 H17M 109.5 . .
N10A C176 H17N 109.5 . .
H17M C176 H17N 109.5 . .
N10A C176 H17O 109.5 . .
H17M C176 H17O 109.5 . .
H17N C176 H17O 109.5 . .
O37B C177 N10B 126(4) . .
O37B C177 H177 116.8 . .
N10B C177 H177 116.7 . .
C177 N10B C179 130(3) . .
C177 N10B C178 120(3) . .
C179 N10B C178 108(2) . .
N10B C178 H17P 109.5 . .
N10B C178 H17Q 109.5 . .
H17P C178 H17Q 109.5 . .
N10B C178 H17R 109.5 . .
H17P C178 H17R 109.5 . .
H17Q C178 H17R 109.5 . .
N10B C179 H17S 109.5 . .
N10B C179 H17T 109.5 . .
H17S C179 H17T 109.5 . .
N10B C179 H17U 109.5 . .
H17S C179 H17U 109.5 . .
H17T C179 H17U 109.5 . .
O38 C180 N11 124.4(19) . .
O38 C180 H180 117.8 . .
N11 C180 H180 117.8 . .
C180 N11 C182 128.0(17) . .
C180 N11 C181 118.3(15) . .
C182 N11 C181 112.5(13) . .
N11 C181 H18A 109.5 . .
N11 C181 H18B 109.5 . .
H18A C181 H18B 109.5 . .
N11 C181 H18C 109.5 . .
H18A C181 H18C 109.5 . .
H18B C181 H18C 109.5 . .
N11 C182 H18D 109.5 . .
N11 C182 H18E 109.5 . .
H18D C182 H18E 109.5 . .
N11 C182 H18F 109.5 . .
H18D C182 H18F 109.5 . .
H18E C182 H18F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 Zn7 1.921(6) .
O2 Zn6 1.920(7) .
O2 Zn8 1.946(7) .
O2 Zn5 1.961(7) .
O1 Zn3 1.916(6) 6
O1 Zn2 1.919(6) 6_545
O1 Zn4 1.924(5) 1_655
O1 Zn1 1.968(6) 6
Zn5 O23 1.930(8) .
Zn5 O10 1.950(8) .
Zn5 O18 2.005(8) .
Zn5 Zn7 3.0731(17) .
Zn5 Zn6 3.1168(19) .
Zn5 Zn8 3.129(2) .
Zn1 O30 1.927(15) .
Zn1 O1 1.968(6) 6_455
Zn1 O30B 2.01(3) .
Zn1 O4 2.018(8) .
Zn1 O7 2.040(8) 6
Zn1 O12 2.184(11) .
Zn1 Zn2 3.1178(16) 1_565
Zn4 O1 1.924(5) 1_455
Zn4 O15 1.925(7) 6_445
Zn4 O8 1.949(7) .
Zn4 O13 1.990(7) .
Zn4 Zn2 3.0836(15) 6_445
Zn2 O1 1.919(6) 6_445
Zn2 O16 1.922(8) .
Zn2 O11 1.964(7) .
Zn2 O20 1.989(7) 6_445
Zn2 Zn3 3.0686(17) 1_545
Zn2 Zn4 3.0838(15) 6_545
Zn2 Zn1 3.1177(16) 1_545
Zn6 O26A 1.83(3) .
Zn6 O26B 1.91(4) .
Zn6 O22 1.949(8) .
Zn6 O17 1.978(8) .
Zn6 Zn7 3.0885(17) .
Zn7 O6 1.906(8) .
Zn7 O21 1.929(6) .
Zn7 O24 1.972(8) .
Zn3 O1 1.916(6) 6_455
Zn3 O3 1.918(12) .
Zn3 O14 1.941(10) .
Zn3 O19 1.957(7) 6_455
Zn3 O29 2.074(17) .
Zn3 Zn2 3.0684(17) 1_565
Zn8 O5 2.026(12) .
Zn8 O27A 2.039(14) .
Zn8 O28A 2.044(15) .
Zn8 O28B 2.100(16) .
Zn8 O27B 2.13(2) .
Zn8 O9 2.141(13) .
Zn8 O31B 2.328(19) .
O28A C144 1.252(19) .
C144 N1A 1.35(2) .
C144 H144 0.9500 .
N1A C146 1.38(2) .
N1A C145 1.43(2) .
C145 H14A 0.9800 .
C145 H14B 0.9800 .
C145 H14C 0.9800 .
C146 H14D 0.9800 .
C146 H14E 0.9800 .
C146 H14F 0.9800 .
O28B C244 1.25(2) .
C244 N1B 1.33(2) .
C244 H244 0.9500 .
N1B C246 1.36(2) .
N1B C245 1.46(2) .
C245 H24A 0.9800 .
C245 H24B 0.9800 .
C245 H24C 0.9800 .
C246 H24D 0.9800 .
C246 H24E 0.9800 .
C246 H24F 0.9800 .
O29 C147 1.276(17) .
C147 N2 1.365(19) .
C147 H147 0.9500 .
N2 C149 1.36(2) .
N2 C148 1.42(2) .
C148 H14G 0.9800 .
C148 H14H 0.9800 .
C148 H14I 0.9800 .
C149 H14J 0.9800 .
C149 H14K 0.9800 .
C149 H14L 0.9800 .
O30 C150 1.233(19) .
C150 N3 1.35(2) .
C150 H150 0.9500 .
N3 C152 1.35(2) .
N3 C151 1.45(2) .
C151 H15A 0.9800 .
C151 H15B 0.9800 .
C151 H15C 0.9800 .
C152 H15D 0.9800 .
C152 H15E 0.9800 .
C152 H15F 0.9800 .
O30B C250 1.24(2) .
C250 N3B 1.34(2) .
C250 H250 0.9500 .
N3B C252 1.36(2) .
N3B C251 1.45(2) .
C251 H25A 0.9800 .
C251 H25B 0.9800 .
C251 H25C 0.9800 .
C252 H25D 0.9800 .
C252 H25E 0.9800 .
C252 H25F 0.9800 .
O31 C153 1.26(2) .
C153 N4 1.34(2) .
C153 H153 0.9500 .
N4 C155 1.35(2) .
N4 C154 1.43(2) .
C154 H15G 0.9800 .
C154 H15H 0.9800 .
C154 H15I 0.9800 .
C155 H15J 0.9800 .
C155 H15K 0.9800 .
C155 H15L 0.9800 .
O31B C253 1.24(2) .
C253 N4B 1.33(2) .
C253 H253 0.9500 .
N4B C255 1.36(2) .
N4B C254 1.42(2) .
C254 H25G 0.9800 .
C254 H25H 0.9800 .
C254 H25I 0.9800 .
C255 H25J 0.9800 .
C255 H25K 0.9800 .
C255 H25L 0.9800 .
C21 O4 1.243(14) .
C21 O3 1.280(15) .
C21 C1 1.488(13) .
C22 O5 1.209(16) .
C22 O6 1.245(13) .
C22 C4 1.493(14) .
C1 C2 1.393(15) .
C1 C6 1.395(13) .
C2 C3 1.369(16) .
C2 H2 0.9500 .
C3 C4 1.401(15) .
C3 H3 0.9500 .
C4 C5 1.399(13) .
C5 C6 1.416(13) .
C5 C7 1.522(12) .
C6 C8 1.524(12) .
C7 C15 1.506(13) .
C7 C9 1.545(12) .
C7 H7 1.0000 .
C8 C16 1.495(13) .
C8 C10 1.518(12) .
C8 H8 1.0000 .
C9 C14 1.305(14) .
C9 C10 1.431(12) .
C10 C11 1.398(12) .
C11 C12 1.440(15) .
C11 H11 0.9500 .
C12 C13 1.288(16) .
C12 H12 0.9500 .
C13 C14 1.400(15) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.346(13) .
C15 C16 1.418(13) .
C16 C17 1.395(14) .
C17 C18 1.428(15) .
C17 H17 0.9500 .
C18 C19 1.344(16) .
C18 H18 0.9500 .
C19 C20 1.363(16) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C43 O8 1.262(12) .
C43 O7 1.271(12) .
C43 C23 1.484(11) .
O7 Zn1 2.040(8) 6_455
C44 O9 1.165(15) .
C44 O10 1.266(14) .
C44 C26 1.498(14) .
C23 C28 1.380(12) .
C23 C24 1.393(13) .
C24 C25 1.326(13) .
C24 H24 0.9500 .
C25 C26 1.411(14) .
C25 H25 0.9500 .
C26 C27 1.403(13) .
C27 C28 1.416(12) .
C27 C29 1.535(12) .
C28 C30 1.545(12) .
C29 C37 1.502(13) .
C29 C31 1.564(13) .
C29 H29 1.0000 .
C30 C38 1.484(13) .
C30 C32 1.491(12) .
C30 H30 1.0000 .
C31 C36 1.308(14) .
C31 C32 1.422(14) .
C32 C33 1.410(13) .
C33 C34 1.424(15) .
C33 H33 0.9500 .
C34 C35 1.297(17) .
C34 H34 0.9500 .
C35 C36 1.398(16) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.340(13) .
C37 C38 1.414(14) .
C38 C39 1.397(14) .
C39 C40 1.463(15) .
C39 H39 0.9500 .
C40 C41 1.318(17) .
C40 H40 0.9500 .
C41 C42 1.389(16) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C65 O12 1.220(14) 1_545
C65 O11 1.264(12) .
C65 C45 1.486(12) .
O12 C65 1.220(14) 1_565
C66 O13 1.215(12) .
C66 O14 1.235(16) 6_455
C66 C48 1.501(12) .
O14 C66 1.235(16) 6
C45 C50 1.377(12) .
C45 C46 1.420(12) .
C46 C47 1.338(12) .
C46 H46 0.9500 .
C47 C48 1.372(15) 7
C47 H47 0.9500 .
C48 C47 1.372(15) 7
C48 C49 1.402(13) .
C49 C50 1.413(13) 7
C49 C51 1.526(12) .
C50 C49 1.414(13) 7
C50 C52 1.528(12) .
C51 C59 1.488(13) .
C51 C53 1.548(13) .
C51 H51 1.0000 .
C52 C60 1.461(14) .
C52 C54 1.500(13) .
C52 H52 1.0000 .
C53 C58 1.302(14) .
C53 C54 1.380(18) 7
C54 C53 1.380(18) 7
C54 C55 1.401(15) .
C55 C56 1.431(18) .
C55 H55 0.9500 .
C56 C57 1.285(19) .
C56 H56 0.9500 .
C57 C58 1.35(3) 7
C57 H57 0.9500 .
C58 C57 1.35(3) 7
C58 H58 0.9500 .
C59 C64 1.343(14) .
C59 C60 1.432(16) 7
C60 C61 1.377(14) .
C60 C59 1.432(16) 7
C61 C62 1.417(17) .
C61 H61 0.9500 .
C62 C63 1.342(18) .
C62 H62 0.9500 .
C63 C64 1.38(2) 7
C63 H63 0.9500 .
C64 C63 1.38(2) 7
C64 H64 0.9500 .
C87 O16 1.257(12) .
C87 O15 1.262(12) .
C87 C67 1.504(12) .
O15 Zn4 1.925(7) 6_545
C88 O17 1.220(12) .
C88 O18 1.261(12) .
C88 C70 1.507(13) .
C67 C72 1.374(13) .
C67 C68 1.411(14) .
C68 C69 1.338(15) .
C68 H68 0.9500 .
C69 C70 1.419(15) .
C69 H69 0.9500 .
C70 C71 1.391(15) .
C71 C72 1.427(14) .
C71 C73 1.519(13) .
C72 C74 1.522(13) .
C73 C81 1.499(14) .
C73 C75 1.566(14) .
C73 H73 1.0000 .
C74 C82 1.482(15) .
C74 C76 1.504(14) .
C74 H74 1.0000 .
C75 C80 1.309(16) .
C75 C76 1.432(14) .
C76 C77 1.388(16) .
C77 C78 1.416(18) .
C77 H77 0.9500 .
C78 C79 1.302(19) .
C78 H78 0.9500 .
C79 C80 1.405(18) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C86 1.364(15) .
C81 C82 1.418(16) .
C82 C83 1.380(15) .
C83 C84 1.423(18) .
C83 H83 0.9500 .
C84 C85 1.339(19) .
C84 H84 0.9500 .
C85 C86 1.357(17) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C109 O20 1.246(12) .
C109 O19 1.259(12) .
C109 C89 1.492(11) .
O19 Zn3 1.957(7) 6
O20 Zn2 1.989(7) 6_545
C110 O21 1.229(12) .
C110 O22 1.255(12) .
C110 C92 1.508(11) .
C89 C94 1.387(13) .
C89 C90 1.403(14) .
C90 C91 1.337(14) .
C90 H90 0.9500 .
C91 C92 1.399(14) .
C91 H91 0.9500 .
C92 C93 1.397(12) .
C93 C94 1.428(12) .
C93 C95 1.500(13) .
C94 C96 1.510(13) .
C95 C103 1.509(15) .
C95 C97 1.558(15) .
C95 H95 1.0000 .
C96 C104 1.474(16) .
C96 C98 1.505(15) .
C96 H96 1.0000 .
C97 C102 1.293(15) .
C97 C98 1.447(14) .
C98 C99 1.394(17) .
C99 C100 1.422(18) .
C99 H99 0.9500 .
C100 C101 1.296(19) .
C100 H100 0.9500 .
C101 C102 1.414(17) .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C108 1.354(16) .
C103 C104 1.406(16) .
C104 C105 1.362(17) .
C105 C106 1.45(2) .
C105 H105 0.9500 .
C106 C107 1.35(2) .
C106 H106 0.9500 .
C107 C108 1.380(19) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C111 O24 1.193(13) .
C111 O23 1.297(13) .
C111 C112 1.458(17) .
C112 C113 1.419(18) .
C112 C114 1.429(15) .
C113 C113 1.33(3) 7
C113 H113 0.9500 .
C114 C114 1.35(2) 7
C114 C115 1.542(13) .
C115 C116 1.557(15) .
C115 C118 1.587(16) .
C115 H115 1.0000 .
C116 C118 1.359(14) 7
C116 C117 1.387(13) .
C117 C120 1.379(15) .
C117 H117 0.9500 .
C118 C119 1.340(16) .
C118 C116 1.359(14) 7
C119 C121 1.436(16) .
C119 H119 0.9500 .
C120 C121 1.390(19) 7
C120 H120 0.9500 .
C121 C120 1.390(19) 7
C121 H121 0.9500 .
C122 O27A 1.19(2) .
C122 O26A 1.32(2) .
C122 C123 1.48(2) .
C123 C124 1.38(3) .
C123 C125 1.42(2) .
C125 C126 1.55(3) .
C126 C127 1.56(3) .
C126 C129 1.60(3) .
C126 H126 1.0000 .
C127 C128 1.37(3) .
C127 C129 1.41(5) 8
C128 C131 1.39(2) .
C128 C129 1.84(6) 8
C128 H128 0.9500 .
C129 C130 1.33(3) .
C129 C127 1.41(5) 8
C129 C131 1.80(6) 8
C129 C128 1.84(6) 8
C130 C132 1.46(3) .
C130 C131 1.66(6) 8
C130 H130 0.9500 .
C131 C132 1.32(6) 8
C131 C130 1.66(6) 8
C131 C129 1.80(6) 8
C131 H131 0.9500 .
C132 C131 1.32(6) 8
C132 H132 0.9500 .
C133 O27B 1.20(2) .
C133 O26B 1.32(2) .
C133 C134 1.48(2) .
C134 C135 1.39(3) .
C134 C136 1.41(3) .
C135 C135 1.66(9) 8
C135 H135 0.9500 .
C136 C137 1.55(3) .
C136 C136 1.63(10) 8
C137 C140 1.58(3) .
C137 C138 1.59(3) .
C137 H137 1.0000 .
C138 C140 1.14(8) 8
C138 C139 1.37(3) .
C139 C142 1.390(12) .
C139 H139 0.9500 .
C140 C138 1.14(8) 8
C140 C141 1.32(3) .
C141 C143 1.47(2) .
C141 H141 0.9500 .
C142 C143 1.404(13) 8
C142 H142 0.9500 .
C143 C142 1.404(13) 8
C143 H143 0.9500 .
O33A C159 1.27(2) .
C159 N6A 1.34(2) .
C159 H159 0.9500 .
N6A C161 1.35(2) .
N6A C160 1.45(2) .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 H16D 0.9800 .
C161 H16E 0.9800 .
C161 H16F 0.9800 .
O33B C162 1.27(2) .
C162 N6B 1.35(2) .
C162 H162 0.9500 .
N6B C164 1.36(2) .
N6B C163 1.43(2) .
C163 H16G 0.9800 .
C163 H16H 0.9800 .
C163 H16I 0.9800 .
C164 H16J 0.9800 .
C164 H16K 0.9800 .
C164 H16L 0.9800 .
O37A C174 1.25(2) .
C174 N10A 1.35(2) .
C174 H174 0.9500 .
N10A C176 1.37(2) .
N10A C175 1.46(2) .
C175 H17J 0.9800 .
C175 H17K 0.9800 .
C175 H17L 0.9800 .
C176 H17M 0.9800 .
C176 H17N 0.9800 .
C176 H17O 0.9800 .
O37B C177 1.24(2) .
C177 N10B 1.33(2) .
C177 H177 0.9500 .
N10B C179 1.36(2) .
N10B C178 1.44(2) .
C178 H17P 0.9800 .
C178 H17Q 0.9800 .
C178 H17R 0.9800 .
C179 H17S 0.9800 .
C179 H17T 0.9800 .
C179 H17U 0.9800 .
O38 C180 1.255(19) .
C180 N11 1.334(18) .
C180 H180 0.9500 .
N11 C182 1.390(16) .
N11 C181 1.469(18) .
C181 H18A 0.9800 .
C181 H18B 0.9800 .
C181 H18C 0.9800 .
C182 H18D 0.9800 .
C182 H18E 0.9800 .
C182 H18F 0.9800 .
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
Zn8 O28A C144 N1A -163(2) . .
O28A C144 N1A C146 178(4) . .
O28A C144 N1A C145 -8(4) . .
Zn8 O28B C244 N1B -175(3) . .
O28B C244 N1B C246 174(4) . .
O28B C244 N1B C245 6(4) . .
Zn3 O29 C147 N2 173.5(17) . .
O29 C147 N2 C149 172(3) . .
O29 C147 N2 C148 -7(3) . .
Zn1 O30 C150 N3 -180(2) . .
O30 C150 N3 C152 -174(3) . .
O30 C150 N3 C151 4(4) . .
Zn1 O30B C250 N3B 113(4) . .
O30B C250 N3B C252 -6(6) . .
O30B C250 N3B C251 180(4) . .
O31 C153 N4 C155 -175(5) . .
O31 C153 N4 C154 2(5) . .
Zn8 O31B C253 N4B 148(3) . .
O31B C253 N4B C255 -172(3) . .
O31B C253 N4B C254 -4(4) . .
O4 C21 O3 Zn3 -34(3) . .
C1 C21 O3 Zn3 145.7(15) . .
O3 C21 O4 Zn1 14(2) . .
C1 C21 O4 Zn1 -165.7(10) . .
O6 C22 O5 Zn8 -26(5) . .
C4 C22 O5 Zn8 156(2) . .
O5 C22 O6 Zn7 12(3) . .
C4 C22 O6 Zn7 -168.9(12) . .
O4 C21 C1 C2 -146.4(17) . .
O3 C21 C1 C2 34(3) . .
O4 C21 C1 C6 34(2) . .
O3 C21 C1 C6 -145.5(17) . .
C6 C1 C2 C3 8(3) . .
C21 C1 C2 C3 -172(2) . .
C1 C2 C3 C4 -5(4) . .
C2 C3 C4 C5 4(3) . .
C2 C3 C4 C22 -179(2) . .
O5 C22 C4 C3 -30(3) . .
O6 C22 C4 C3 151(2) . .
O5 C22 C4 C5 147(2) . .
O6 C22 C4 C5 -31(3) . .
C3 C4 C5 C6 -5(3) . .
C22 C4 C5 C6 177.0(16) . .
C3 C4 C5 C7 174.1(16) . .
C22 C4 C5 C7 -3(3) . .
C2 C1 C6 C5 -10(2) . .
C21 C1 C6 C5 169.7(14) . .
C2 C1 C6 C8 -178.2(16) . .
C21 C1 C6 C8 2(2) . .
C4 C5 C6 C1 9(2) . .
C7 C5 C6 C1 -170.7(12) . .
C4 C5 C6 C8 178.6(12) . .
C7 C5 C6 C8 -1.1(14) . .
C4 C5 C7 C15 124.6(15) . .
C6 C5 C7 C15 -55.8(12) . .
C4 C5 C7 C9 -122.2(15) . .
C6 C5 C7 C9 57.5(12) . .
C1 C6 C8 C16 -133.5(14) . .
C5 C6 C8 C16 57.5(12) . .
C1 C6 C8 C10 113.9(14) . .
C5 C6 C8 C10 -55.1(12) . .
C15 C7 C9 C14 -125.4(13) . .
C5 C7 C9 C14 122.1(13) . .
C15 C7 C9 C10 55.3(11) . .
C5 C7 C9 C10 -57.1(11) . .
C14 C9 C10 C11 4.2(18) . .
C7 C9 C10 C11 -176.4(11) . .
C14 C9 C10 C8 -177.7(11) . .
C7 C9 C10 C8 1.7(13) . .
C16 C8 C10 C11 121.2(12) . .
C6 C8 C10 C11 -127.1(12) . .
C16 C8 C10 C9 -56.8(11) . .
C6 C8 C10 C9 54.8(11) . .
C9 C10 C11 C12 -1.7(17) . .
C8 C10 C11 C12 -179.6(11) . .
C10 C11 C12 C13 -2(2) . .
C11 C12 C13 C14 4(2) . .
C10 C9 C14 C13 -2.9(19) . .
C7 C9 C14 C13 177.9(11) . .
C12 C13 C14 C9 -1(2) . .
C5 C7 C15 C20 -126.9(12) . .
C9 C7 C15 C20 120.1(12) . .
C5 C7 C15 C16 55.4(11) . .
C9 C7 C15 C16 -57.6(11) . .
C20 C15 C16 C17 3.7(17) . .
C7 C15 C16 C17 -178.4(10) . .
C20 C15 C16 C8 -176.4(10) . .
C7 C15 C16 C8 1.5(13) . .
C10 C8 C16 C17 -124.8(12) . .
C6 C8 C16 C17 121.5(12) . .
C10 C8 C16 C15 55.4(11) . .
C6 C8 C16 C15 -58.3(12) . .
C15 C16 C17 C18 -1.1(17) . .
C8 C16 C17 C18 179.1(11) . .
C16 C17 C18 C19 -0.1(19) . .
C17 C18 C19 C20 -1(2) . .
C16 C15 C20 C19 -5.1(19) . .
C7 C15 C20 C19 177.3(12) . .
C18 C19 C20 C15 4(2) . .
O8 C43 O7 Zn1 4(2) . 6_455
C23 C43 O7 Zn1 -169.4(11) . 6_455
O7 C43 O8 Zn4 21.1(19) . .
C23 C43 O8 Zn4 -165.6(8) . .
O10 C44 O9 Zn8 38(5) . .
C26 C44 O9 Zn8 -148(3) . .
O9 C44 O10 Zn5 -4(3) . .
C26 C44 O10 Zn5 -178.5(11) . .
O8 C43 C23 C28 39.7(18) . .
O7 C43 C23 C28 -146.2(13) . .
O8 C43 C23 C24 -138.9(13) . .
O7 C43 C23 C24 35.2(19) . .
C28 C23 C24 C25 -2(2) . .
C43 C23 C24 C25 176.6(14) . .
C23 C24 C25 C26 3(2) . .
C24 C25 C26 C27 1(2) . .
C24 C25 C26 C44 -174.0(15) . .
O9 C44 C26 C27 157(2) . .
O10 C44 C26 C27 -29(2) . .
O9 C44 C26 C25 -29(3) . .
O10 C44 C26 C25 145.5(15) . .
C25 C26 C27 C28 -4(2) . .
C44 C26 C27 C28 170.2(14) . .
C25 C26 C27 C29 177.9(12) . .
C44 C26 C27 C29 -8(2) . .
C24 C23 C28 C27 -1.5(18) . .
C43 C23 C28 C27 179.8(11) . .
C24 C23 C28 C30 -172.8(11) . .
C43 C23 C28 C30 8.6(19) . .
C26 C27 C28 C23 4.6(18) . .
C29 C27 C28 C23 -177.1(10) . .
C26 C27 C28 C30 177.1(11) . .
C29 C27 C28 C30 -4.5(13) . .
C26 C27 C29 C37 125.2(13) . .
C28 C27 C29 C37 -52.9(12) . .
C26 C27 C29 C31 -122.2(13) . .
C28 C27 C29 C31 59.6(12) . .
C23 C28 C30 C38 -127.2(12) . .
C27 C28 C30 C38 60.8(11) . .
C23 C28 C30 C32 118.3(12) . .
C27 C28 C30 C32 -53.7(12) . .
C37 C29 C31 C36 -120.6(13) . .
C27 C29 C31 C36 127.5(13) . .
C37 C29 C31 C32 53.9(10) . .
C27 C29 C31 C32 -58.0(11) . .
C36 C31 C32 C33 -5.9(16) . .
C29 C31 C32 C33 178.9(9) . .
C36 C31 C32 C30 176.6(10) . .
C29 C31 C32 C30 1.4(12) . .
C38 C30 C32 C33 124.5(11) . .
C28 C30 C32 C33 -122.0(11) . .
C38 C30 C32 C31 -58.2(11) . .
C28 C30 C32 C31 55.3(11) . .
C31 C32 C33 C34 4.8(15) . .
C30 C32 C33 C34 -178.1(10) . .
C32 C33 C34 C35 -0.5(19) . .
C33 C34 C35 C36 -3(2) . .
C32 C31 C36 C35 2.5(18) . .
C29 C31 C36 C35 176.6(11) . .
C34 C35 C36 C31 2(2) . .
C27 C29 C37 C42 -127.8(11) . .
C31 C29 C37 C42 120.4(11) . .
C27 C29 C37 C38 57.3(11) . .
C31 C29 C37 C38 -54.5(11) . .
C42 C37 C38 C39 6.3(17) . .
C29 C37 C38 C39 -178.5(10) . .
C42 C37 C38 C30 -176.5(10) . .
C29 C37 C38 C30 -1.3(13) . .
C32 C30 C38 C39 -124.8(12) . .
C28 C30 C38 C39 119.3(12) . .
C32 C30 C38 C37 58.4(11) . .
C28 C30 C38 C37 -57.5(11) . .
C37 C38 C39 C40 -8.1(17) . .
C30 C38 C39 C40 175.3(11) . .
C38 C39 C40 C41 5(2) . .
C39 C40 C41 C42 -1(2) . .
C38 C37 C42 C41 -1.6(18) . .
C29 C37 C42 C41 -176.1(12) . .
C40 C41 C42 C37 -1(2) . .
O12 C65 O11 Zn2 5.7(16) 1_545 .
C45 C65 O11 Zn2 176.8(8) . .
O14 C66 O13 Zn4 12(2) 6_455 .
C48 C66 O13 Zn4 -171.3(8) . .
O12 C65 C45 C50 8(2) 1_545 .
O11 C65 C45 C50 -163.0(11) . .
O12 C65 C45 C46 -172.5(14) 1_545 .
O11 C65 C45 C46 16.4(16) . .
C50 C45 C46 C47 -6.7(18) . .
C65 C45 C46 C47 173.8(11) . .
C45 C46 C47 C48 10.4(19) . 7
O13 C66 C48 C47 -29.9(19) . 7
O14 C66 C48 C47 146.8(17) 6_455 7
O13 C66 C48 C49 162.3(12) . .
O14 C66 C48 C49 -21(2) 6_455 .
C47 C48 C49 C50 4.5(17) 7 7
C66 C48 C49 C50 172.2(12) . 7
C47 C48 C49 C51 -179.4(11) 7 .
C66 C48 C49 C51 -11.7(19) . .
C46 C45 C50 C49 2.4(17) . 7
C65 C45 C50 C49 -178.2(11) . 7
C46 C45 C50 C52 -177.0(11) . .
C65 C45 C50 C52 2.4(19) . .
C48 C49 C51 C59 125.8(12) . .
C50 C49 C51 C59 -57.8(11) 7 .
C48 C49 C51 C53 -121.1(12) . .
C50 C49 C51 C53 55.2(11) 7 .
C45 C50 C52 C60 -123.1(13) . .
C49 C50 C52 C60 57.5(11) 7 .
C45 C50 C52 C54 121.8(12) . .
C49 C50 C52 C54 -57.6(12) 7 .
C59 C51 C53 C58 -117.7(16) . .
C49 C51 C53 C58 130.8(16) . .
C59 C51 C53 C54 53.8(12) . 7
C49 C51 C53 C54 -57.7(12) . 7
C60 C52 C54 C53 -59.8(14) . 7
C50 C52 C54 C53 56.0(14) . 7
C60 C52 C54 C55 114.8(15) . .
C50 C52 C54 C55 -129.4(15) . .
C53 C54 C55 C56 -3(2) 7 .
C52 C54 C55 C56 -177.0(16) . .
C54 C55 C56 C57 -9(4) . .
C55 C56 C57 C58 21(4) . 7
C54 C53 C58 C57 14(3) 7 7
C51 C53 C58 C57 -175(2) . 7
C49 C51 C59 C64 -128.2(13) . .
C53 C51 C59 C64 118.7(13) . .
C49 C51 C59 C60 59.0(11) . 7
C53 C51 C59 C60 -54.1(11) . 7
C54 C52 C60 C61 -121.0(14) . .
C50 C52 C60 C61 123.1(13) . .
C54 C52 C60 C59 59.0(12) . 7
C50 C52 C60 C59 -56.9(11) . 7
C59 C60 C61 C62 2.7(19) 7 .
C52 C60 C61 C62 -177.3(13) . .
C60 C61 C62 C63 -12(3) . .
C61 C62 C63 C64 14(3) . 7
C60 C59 C64 C63 -3(2) 7 7
C51 C59 C64 C63 -175.2(14) . 7
O16 C87 O15 Zn4 2(2) . 6_545
C67 C87 O15 Zn4 -174.3(9) . 6_545
O15 C87 O16 Zn2 -2(2) . .
C67 C87 O16 Zn2 173.6(10) . .
O18 C88 O17 Zn6 2(2) . .
C70 C88 O17 Zn6 175.3(10) . .
O17 C88 O18 Zn5 -38.2(18) . .
C70 C88 O18 Zn5 148.0(10) . .
O16 C87 C67 C72 3(2) . .
O15 C87 C67 C72 179.6(14) . .
O16 C87 C67 C68 -174.1(13) . .
O15 C87 C67 C68 2(2) . .
C72 C67 C68 C69 -2(2) . .
C87 C67 C68 C69 175.8(16) . .
C67 C68 C69 C70 -1(3) . .
C68 C69 C70 C71 1(3) . .
C68 C69 C70 C88 -176.3(16) . .
O17 C88 C70 C71 150.1(15) . .
O18 C88 C70 C71 -36(2) . .
O17 C88 C70 C69 -32(2) . .
O18 C88 C70 C69 142.2(16) . .
C69 C70 C71 C72 1(2) . .
C88 C70 C71 C72 178.6(14) . .
C69 C70 C71 C73 -177.4(15) . .
C88 C70 C71 C73 0(3) . .
C68 C67 C72 C71 4(2) . .
C87 C67 C72 C71 -173.1(13) . .
C68 C67 C72 C74 -172.5(12) . .
C87 C67 C72 C74 10(2) . .
C70 C71 C72 C67 -4(2) . .
C73 C71 C72 C67 174.7(12) . .
C70 C71 C72 C74 173.4(13) . .
C73 C71 C72 C74 -8.0(15) . .
C70 C71 C73 C81 127.4(16) . .
C72 C71 C73 C81 -50.9(14) . .
C70 C71 C73 C75 -118.7(16) . .
C72 C71 C73 C75 63.0(13) . .
C67 C72 C74 C82 -119.7(15) . .
C71 C72 C74 C82 63.2(13) . .
C67 C72 C74 C76 124.5(14) . .
C71 C72 C74 C76 -52.5(14) . .
C81 C73 C75 C80 -125.0(15) . .
C71 C73 C75 C80 122.8(15) . .
C81 C73 C75 C76 57.8(12) . .
C71 C73 C75 C76 -54.4(12) . .
C80 C75 C76 C77 0(2) . .
C73 C75 C76 C77 177.0(13) . .
C80 C75 C76 C74 178.1(13) . .
C73 C75 C76 C74 -4.4(15) . .
C82 C74 C76 C77 123.5(16) . .
C72 C74 C76 C77 -120.9(16) . .
C82 C74 C76 C75 -55.0(14) . .
C72 C74 C76 C75 60.6(14) . .
C75 C76 C77 C78 -3(2) . .
C74 C76 C77 C78 178.2(16) . .
C76 C77 C78 C79 12(4) . .
C77 C78 C79 C80 -14(4) . .
C76 C75 C80 C79 -2(2) . .
C73 C75 C80 C79 -179.0(14) . .
C78 C79 C80 C75 9(3) . .
C71 C73 C81 C86 -125.8(13) . .
C75 C73 C81 C86 121.4(13) . .
C71 C73 C81 C82 60.3(13) . .
C75 C73 C81 C82 -52.4(13) . .
C86 C81 C82 C83 5(2) . .
C73 C81 C82 C83 179.5(11) . .
C86 C81 C82 C74 178.8(12) . .
C73 C81 C82 C74 -7.1(15) . .
C76 C74 C82 C83 -126.3(16) . .
C72 C74 C82 C83 117.1(16) . .
C76 C74 C82 C81 61.7(13) . .
C72 C74 C82 C81 -54.9(13) . .
C81 C82 C83 C84 -4(2) . .
C74 C82 C83 C84 -175.8(14) . .
C82 C83 C84 C85 9(2) . .
C83 C84 C85 C86 -15(3) . .
C84 C85 C86 C81 17(3) . .
C82 C81 C86 C85 -12(2) . .
C73 C81 C86 C85 174.9(14) . .
O20 C109 O19 Zn3 -3.1(17) . 6
C89 C109 O19 Zn3 176.1(8) . 6
O19 C109 O20 Zn2 14.1(19) . 6_545
C89 C109 O20 Zn2 -165.1(8) . 6_545
O22 C110 O21 Zn7 -3(2) . .
C92 C110 O21 Zn7 176.5(10) . .
O21 C110 O22 Zn6 -5(2) . .
C92 C110 O22 Zn6 175.2(11) . .
O20 C109 C89 C94 33.1(19) . .
O19 C109 C89 C94 -146.2(13) . .
O20 C109 C89 C90 -145.8(13) . .
O19 C109 C89 C90 34.9(18) . .
C94 C89 C90 C91 1(2) . .
C109 C89 C90 C91 179.8(15) . .
C89 C90 C91 C92 3(3) . .
C90 C91 C92 C93 -4(3) . .
C90 C91 C92 C110 178.3(16) . .
O21 C110 C92 C93 157.1(13) . .
O22 C110 C92 C93 -24(2) . .
O21 C110 C92 C91 -25(2) . .
O22 C110 C92 C91 154.1(15) . .
C91 C92 C93 C94 2(2) . .
C110 C92 C93 C94 179.2(13) . .
C91 C92 C93 C95 -176.4(14) . .
C110 C92 C93 C95 1(2) . .
C90 C89 C94 C93 -3(2) . .
C109 C89 C94 C93 177.8(12) . .
C90 C89 C94 C96 -176.7(14) . .
C109 C89 C94 C96 4(2) . .
C92 C93 C94 C89 2(2) . .
C95 C93 C94 C89 -179.7(12) . .
C92 C93 C94 C96 176.5(12) . .
C95 C93 C94 C96 -5.2(16) . .
C92 C93 C95 C103 125.9(14) . .
C94 C93 C95 C103 -52.1(14) . .
C92 C93 C95 C97 -121.7(14) . .
C94 C93 C95 C97 60.4(13) . .
C89 C94 C96 C104 -125.0(15) . .
C93 C94 C96 C104 60.9(13) . .
C89 C94 C96 C98 119.0(15) . .
C93 C94 C96 C98 -55.1(15) . .
C93 C95 C97 C102 117.4(17) . .
C103 C95 C97 C102 -130.2(17) . .
C93 C95 C97 C98 -53.7(14) . .
C103 C95 C97 C98 58.7(14) . .
C102 C97 C98 C99 5(2) . .
C95 C97 C98 C99 177.4(15) . .
C102 C97 C98 C96 -177.3(14) . .
C95 C97 C98 C96 -5.1(17) . .
C104 C96 C98 C99 123.2(18) . .
C94 C96 C98 C99 -121.9(18) . .
C104 C96 C98 C97 -54.1(15) . .
C94 C96 C98 C97 60.8(16) . .
C97 C98 C99 C100 1(3) . .
C96 C98 C99 C100 -175.8(16) . .
C98 C99 C100 C101 -7(3) . .
C99 C100 C101 C102 5(3) . .
C98 C97 C102 C101 -7(3) . .
C95 C97 C102 C101 -177.2(15) . .
C100 C101 C102 C97 2(3) . .
C93 C95 C103 C108 -128.7(16) . .
C97 C95 C103 C108 118.4(17) . .
C93 C95 C103 C104 57.8(14) . .
C97 C95 C103 C104 -55.2(14) . .
C108 C103 C104 C105 8(2) . .
C95 C103 C104 C105 -178.1(14) . .
C108 C103 C104 C96 -177.2(14) . .
C95 C103 C104 C96 -3.2(17) . .
C98 C96 C104 C105 -126.3(17) . .
C94 C96 C104 C105 118.1(17) . .
C98 C96 C104 C103 59.5(14) . .
C94 C96 C104 C103 -56.1(14) . .
C103 C104 C105 C106 -1(3) . .
C96 C104 C105 C106 -174.9(17) . .
C104 C105 C106 C107 -3(3) . .
C105 C106 C107 C108 1(4) . .
C104 C103 C108 C107 -11(3) . .
C95 C103 C108 C107 176.1(17) . .
C106 C107 C108 C103 6(3) . .
O24 C111 O23 Zn5 4(3) . .
C112 C111 O23 Zn5 -173.7(12) . .
O23 C111 O24 Zn7 -22(3) . .
C112 C111 O24 Zn7 154.8(12) . .
O24 C111 C112 C113 159.9(18) . .
O23 C111 C112 C113 -23(2) . .
O24 C111 C112 C114 -4(3) . .
O23 C111 C112 C114 173.0(16) . .
C114 C112 C113 C113 -11(4) . 7
C111 C112 C113 C113 -176(3) . 7
C113 C112 C114 C114 7(3) . 7
C111 C112 C114 C114 172.0(18) . 7
C113 C112 C114 C115 -178.1(15) . .
C111 C112 C114 C115 -13(3) . .
C114 C114 C115 C116 -58.3(18) 7 .
C112 C114 C115 C116 126.7(14) . .
C114 C114 C115 C118 55.4(17) 7 .
C112 C114 C115 C118 -119.6(14) . .
C114 C115 C116 C118 52.2(11) . 7
C118 C115 C116 C118 -58.0(10) . 7
C114 C115 C116 C117 -118.7(10) . .
C118 C115 C116 C117 131.2(9) . .
C118 C116 C117 C120 6.9(13) 7 .
C115 C116 C117 C120 177.1(9) . .
C114 C115 C118 C119 127.4(11) . .
C116 C115 C118 C119 -121.7(11) . .
C114 C115 C118 C116 -60.7(11) . 7
C116 C115 C118 C116 50.2(10) . 7
C116 C118 C119 C121 5.0(16) 7 .
C115 C118 C119 C121 176.0(10) . .
C116 C117 C120 C121 1.8(17) . 7
C118 C119 C121 C120 3.6(18) . 7
O27A C122 O26A Zn6 -30(5) . .
C123 C122 O26A Zn6 164(2) . .
O26B Zn6 O26A C122 -90(6) . .
O2 Zn6 O26A C122 21(2) . .
O22 Zn6 O26A C122 146(2) . .
O17 Zn6 O26A C122 -105(2) . .
Zn7 Zn6 O26A C122 59(2) . .
Zn5 Zn6 O26A C122 -17(3) . .
O26A C122 O27A Zn8 25(5) . .
C123 C122 O27A Zn8 -171(2) . .
O27A C122 C123 C124 -157(4) . .
O26A C122 C123 C124 10(5) . .
O27A C122 C123 C125 -12(6) . .
O26A C122 C123 C125 155(3) . .
C124 C123 C125 C126 -171(4) . .
C122 C123 C125 C126 40(6) . .
C123 C125 C126 C127 73(5) . .
C123 C125 C126 C129 -163(4) . .
C125 C126 C127 C128 -157(3) . .
C129 C126 C127 C128 93(4) . .
C125 C126 C127 C129 105(4) . 8
C129 C126 C127 C129 -5(5) . 8
C129 C127 C128 C131 -17(5) 8 .
C126 C127 C128 C131 -142(4) . .
C126 C127 C128 C129 -125(4) . 8
C125 C126 C129 C130 122(4) . .
C127 C126 C129 C130 -126(4) . .
C125 C126 C129 C127 -55(3) . 8
C127 C126 C129 C127 58(4) . 8
C125 C126 C129 C128 -70(5) . 8
C127 C126 C129 C128 42(5) . 8
C127 C129 C130 C132 6(13) 8 .
C126 C129 C130 C132 -166(4) . .
C131 C129 C130 C132 17(4) 8 .
C128 C129 C130 C132 23(6) 8 .
C127 C129 C130 C131 -11(11) 8 8
C126 C129 C130 C131 177(4) . 8
C128 C129 C130 C131 6(3) 8 8
C127 C128 C131 C132 -26(24) . 8
C129 C128 C131 C132 -40(21) 8 8
C127 C128 C131 C130 20(6) . 8
C129 C128 C131 C130 6(4) 8 8
C127 C128 C131 C129 14(4) . 8
C129 C130 C132 C131 -22(5) . 8
O27B C133 O26B Zn6 6(7) . .
C134 C133 O26B Zn6 176(4) . .
O26B C133 O27B Zn8 -29(9) . .
C134 C133 O27B Zn8 163(4) . .
O27B C133 C134 C135 153(6) . .
O26B C133 C134 C135 -17(8) . .
O27B C133 C134 C136 -11(9) . .
O26B C133 C134 C136 179(6) . .
C136 C134 C135 C135 -65(6) . 8
C133 C134 C135 C135 129(6) . 8
C135 C134 C136 C137 -179(5) . .
C133 C134 C136 C137 -13(10) . .
C135 C134 C136 C136 46(8) . 8
C133 C134 C136 C136 -148(6) . 8
C134 C136 C137 C140 136(7) . .
C136 C136 C137 C140 -86(5) 8 .
C134 C136 C137 C138 -108(7) . .
C136 C136 C137 C138 30(5) 8 .
C136 C137 C138 C140 -74(6) . 8
C140 C137 C138 C140 32(5) . 8
C136 C137 C138 C139 129(3) . .
C140 C137 C138 C139 -125(4) . .
C140 C138 C139 C142 5(4) 8 .
C137 C138 C139 C142 162(4) . .
C136 C137 C140 C138 55(4) . 8
C138 C137 C140 C138 -55(5) . 8
C136 C137 C140 C141 -119(6) . .
C138 C137 C140 C141 131(6) . .
C138 C140 C141 C143 6(10) 8 .
C137 C140 C141 C143 178(5) . .
C138 C139 C142 C143 2(3) . 8
C140 C141 C143 C142 2(8) . 8
O33A C159 N6A C161 174(4) . .
O33A C159 N6A C160 0(4) . .
O33B C162 N6B C164 176(4) . .
O33B C162 N6B C163 0(4) . .
O37A C174 N10A C176 172(3) . .
O37A C174 N10A C175 38(5) . .
O37B C177 N10B C179 -89(8) . .
O37B C177 N10B C178 109(7) . .
O38 C180 N11 C182 170(2) . .
O38 C180 N11 C181 4(3) . .
