#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:23:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179893 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/89/7018981.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_7018981
loop_
_publ_author_name
'Martínez Belmonte, Marta'
'Escudero-Adán, Eduardo C'
'Martin, Eddy'
'Kleij, Arjan W.'
_publ_section_title
;
 Isolation and characterization of unusual multinuclear Schiff base
 complexes: rearrangements reactions and octanuclear cluster formation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5193
_journal_page_last               5200
_journal_paper_doi               10.1039/c2dt30201b
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C184 H199 N12 O60 Zn16'
_chemical_formula_weight         4584.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.4959(11)
_cell_length_b                   13.7262(10)
_cell_length_c                   31.5166(17)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.24
_cell_volume                     10057.8(10)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            118378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         0.65
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.7583
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4694
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2962
_refine_ls_number_reflns         49220
_refine_ls_number_restraints     1198
_refine_ls_restrained_S_all      6.022
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0648P)²+31.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                41830
_reflns_number_total             49220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30201b.txt
_cod_data_source_block           mo_ak933_0m-eddy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7018981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.36306(13) 1.0718(3) 0.14457(11) 0.0189(7) Uani 1 1 d . . .
Zn2A Zn 0.37808(14) 0.9570(3) 0.04467(11) 0.0212(7) Uani 1 1 d . . .
Zn3A Zn 0.39182(13) 0.8271(3) 0.14876(10) 0.0181(7) Uani 1 1 d . . .
Zn4A Zn 0.39427(13) 0.7172(3) 0.25116(10) 0.0178(7) Uani 1 1 d . . .
Zn5A Zn 0.51163(13) 0.8727(3) 0.22472(10) 0.0171(7) Uani 1 1 d . . .
Zn6A Zn 0.62401(13) 0.9867(3) 0.17419(11) 0.0189(7) Uani 1 1 d . A .
Zn7A Zn 0.49855(13) 1.1165(3) 0.20311(10) 0.0170(7) Uani 1 1 d . . .
Zn8A Zn 0.38049(14) 1.2369(3) 0.23602(11) 0.0230(8) Uani 1 1 d . . .
Zn1B Zn 0.11972(13) 0.1970(3) 0.44418(11) 0.0206(7) Uani 1 1 d . . .
Zn2B Zn 0.12153(14) 0.0841(3) 0.34195(12) 0.0234(8) Uani 1 1 d . . .
Zn4B Zn -0.01787(14) 0.0459(3) 0.29148(11) 0.0208(7) Uani 1 1 d . . .
Zn5B Zn -0.13842(14) 0.1768(3) 0.32713(11) 0.0220(7) Uani 1 1 d . C .
Zn6B Zn -0.03255(14) 0.2888(3) 0.27139(11) 0.0214(7) Uani 1 1 d . . .
Zn7B Zn 0.08058(17) 0.4453(3) 0.23973(12) 0.0286(8) Uani 1 1 d . . .
Zn8B Zn 0.09341(13) 0.3305(3) 0.34201(11) 0.0199(7) Uani 1 1 d . . .
C1A C 0.4372(12) 0.914(2) 0.2838(9) 0.019(6) Uani 1 1 d . . .
C2A C 0.4666(12) 1.002(2) 0.2777(9) 0.020(6) Uani 1 1 d . . .
C3A C 0.4721(13) 1.075(2) 0.3080(9) 0.022(6) Uani 1 1 d . . .
C4A C 0.4471(14) 1.062(3) 0.3456(10) 0.028(7) Uani 1 1 d . . .
H4A H 0.4503 1.1122 0.3664 0.033 Uiso 1 1 calc R . .
C5A C 0.4186(14) 0.979(3) 0.3529(10) 0.027(7) Uani 1 1 d . . .
H5A H 0.4015 0.9726 0.3783 0.032 Uiso 1 1 calc R . .
C6A C 0.4143(12) 0.902(2) 0.3229(10) 0.022(6) Uani 1 1 d . . .
C7A C 0.3899(11) 0.811(2) 0.3363(9) 0.019(6) Uani 1 1 d . . .
H7A H 0.3773 0.8110 0.3636 0.022 Uiso 1 1 calc R . .
C8A C 0.3637(12) 0.645(2) 0.3323(10) 0.023(6) Uani 1 1 d . . .
C9A C 0.3704(13) 0.624(2) 0.3757(10) 0.025(7) Uani 1 1 d . . .
H9A H 0.3888 0.6692 0.3960 0.030 Uiso 1 1 calc R . .
C10A C 0.3499(13) 0.536(3) 0.3895(10) 0.027(7) Uani 1 1 d . . .
C11A C 0.3236(12) 0.467(2) 0.3602(10) 0.023(6) Uani 1 1 d . . .
C12A C 0.3177(11) 0.489(2) 0.3168(10) 0.023(7) Uani 1 1 d . . .
H12A H 0.3000 0.4433 0.2965 0.028 Uiso 1 1 calc R . .
C13A C 0.3375(11) 0.579(2) 0.3023(10) 0.023(6) Uani 1 1 d . . .
C14A C 0.3581(17) 0.513(3) 0.4377(11) 0.039(9) Uani 1 1 d . . .
H14A H 0.3208 0.4966 0.4464 0.059 Uiso 1 1 calc R . .
H14B H 0.3744 0.5698 0.4538 0.059 Uiso 1 1 calc R . .
H14C H 0.3844 0.4573 0.4437 0.059 Uiso 1 1 calc R . .
C15A C 0.3026(14) 0.370(2) 0.3747(11) 0.030(7) Uani 1 1 d . . .
H15A H 0.3329 0.3398 0.3953 0.045 Uiso 1 1 calc R . .
H15B H 0.2932 0.3269 0.3499 0.045 Uiso 1 1 calc R . .
H15C H 0.2682 0.3799 0.3885 0.045 Uiso 1 1 calc R . .
C16A C 0.3031(13) 0.561(3) 0.2283(10) 0.028(7) Uani 1 1 d . . .
H16A H 0.2784 0.5116 0.2367 0.034 Uiso 1 1 calc R . .
C17A C 0.2993(13) 0.580(3) 0.1836(10) 0.028(7) Uani 1 1 d . . .
C18A C 0.2631(17) 0.518(3) 0.1562(12) 0.039(9) Uani 1 1 d . . .
H18A H 0.2414 0.4694 0.1681 0.047 Uiso 1 1 calc R . .
C19A C 0.2584(16) 0.527(3) 0.1119(12) 0.036(8) Uani 1 1 d . . .
H19A H 0.2344 0.4840 0.0938 0.043 Uiso 1 1 calc R . .
C20A C 0.2888(14) 0.599(3) 0.0943(10) 0.030(8) Uani 1 1 d . . .
H20A H 0.2859 0.6049 0.0640 0.036 Uiso 1 1 calc R . .
C21A C 0.3237(12) 0.664(2) 0.1204(10) 0.022(6) Uani 1 1 d . . .
C22A C 0.3314(12) 0.653(2) 0.1660(10) 0.020(6) Uani 1 1 d . . .
C23A C 0.2997(11) 1.120(3) 0.0634(10) 0.027(7) Uani 1 1 d . . .
C24A C 0.2762(12) 1.177(3) 0.0947(10) 0.027(7) Uani 1 1 d . . .
C25A C 0.2344(16) 1.247(3) 0.0820(12) 0.043(10) Uani 1 1 d . . .
H25A H 0.2179 1.2820 0.1033 0.051 Uiso 1 1 calc R . .
C26A C 0.2168(19) 1.267(4) 0.0399(14) 0.053(12) Uani 1 1 d . . .
H26A H 0.1880 1.3152 0.0318 0.064 Uiso 1 1 calc R . .
C27A C 0.2416(17) 1.217(3) 0.0087(12) 0.046(10) Uani 1 1 d . . .
H27A H 0.2305 1.2326 -0.0207 0.055 Uiso 1 1 calc R . .
C28A C 0.2830(14) 1.143(3) 0.0200(11) 0.034(8) Uani 1 1 d . . .
C29A C 0.3092(16) 1.102(3) -0.0153(11) 0.035(8) Uani 1 1 d . . .
H29A H 0.2969 1.1272 -0.0432 0.042 Uiso 1 1 calc R . .
C30A C 0.3738(13) 1.003(2) -0.0475(10) 0.024(6) Uani 1 1 d . . .
C31A C 0.3563(14) 1.031(3) -0.0900(10) 0.028(7) Uani 1 1 d . . .
H31A H 0.3255 1.0755 -0.0964 0.033 Uiso 1 1 calc R . .
C32A C 0.3828(15) 0.994(3) -0.1231(10) 0.031(7) Uani 1 1 d . . .
C33A C 0.4274(16) 0.924(3) -0.1135(10) 0.034(8) Uani 1 1 d . . .
C34A C 0.4448(15) 0.897(3) -0.0713(10) 0.030(7) Uani 1 1 d . . .
H34A H 0.4743 0.8501 -0.0649 0.036 Uiso 1 1 calc R . .
C35A C 0.4197(14) 0.939(2) -0.0377(9) 0.025(7) Uani 1 1 d . . .
C36A C 0.3639(18) 1.028(4) -0.1689(11) 0.048(11) Uani 1 1 d . . .
H36A H 0.3315 1.0734 -0.1695 0.072 Uiso 1 1 calc R . .
H36B H 0.3521 0.9720 -0.1872 0.072 Uiso 1 1 calc R . .
H36C H 0.3960 1.0616 -0.1794 0.072 Uiso 1 1 calc R . .
C37A C 0.457(2) 0.878(3) -0.1488(12) 0.051(11) Uani 1 1 d . . .
H37A H 0.4804 0.9272 -0.1604 0.076 Uiso 1 1 calc R . .
H37B H 0.4272 0.8543 -0.1716 0.076 Uiso 1 1 calc R . .
H37C H 0.4808 0.8239 -0.1369 0.076 Uiso 1 1 calc R . .
C38A C 0.4887(12) 0.890(2) 0.0187(9) 0.023(6) Uani 1 1 d . . .
H38A H 0.5145 0.8913 -0.0019 0.027 Uiso 1 1 calc R . .
C39A C 0.5117(13) 0.857(2) 0.0615(9) 0.021(6) Uani 1 1 d . . .
C40A C 0.5677(12) 0.818(3) 0.0665(9) 0.024(7) Uani 1 1 d . . .
H40A H 0.5890 0.8189 0.0430 0.029 Uiso 1 1 calc R . .
C41A C 0.5920(12) 0.777(2) 0.1046(10) 0.024(7) Uani 1 1 d . . .
H41A H 0.6298 0.7513 0.1076 0.029 Uiso 1 1 calc R . .
C42A C 0.5606(12) 0.775(2) 0.1387(9) 0.021(6) Uani 1 1 d . . .
H42A H 0.5762 0.7430 0.1646 0.025 Uiso 1 1 calc R . .
C43A C 0.5063(12) 0.818(2) 0.1356(9) 0.019(6) Uani 1 1 d . . .
C44A C 0.4796(11) 0.860(2) 0.0970(9) 0.019(6) Uani 1 1 d . . .
C45A C 0.6024(12) 0.761(2) 0.2656(10) 0.022(6) Uani 1 1 d . . .
C46A C 0.6323(12) 0.687(2) 0.2897(10) 0.025(7) Uani 1 1 d . . .
H46A H 0.6139 0.6516 0.3097 0.031 Uiso 1 1 calc R . .
C47A C 0.6891(14) 0.665(3) 0.2847(12) 0.032(8) Uani 1 1 d . . .
H47A H 0.7095 0.6157 0.3016 0.039 Uiso 1 1 calc R . .
C48A C 0.7153(13) 0.716(3) 0.2549(11) 0.028(7) Uani 1 1 d . . .
H48A H 0.7530 0.6981 0.2503 0.034 Uiso 1 1 calc R . .
C49A C 0.6869(12) 0.793(2) 0.2314(9) 0.020(6) Uani 1 1 d . . .
C50A C 0.6294(11) 0.819(2) 0.2369(9) 0.019(6) Uani 1 1 d . . .
C51A C 0.7172(11) 0.834(2) 0.1991(10) 0.023(6) Uani 1 1 d . . .
H51A H 0.7523 0.8041 0.1951 0.027 Uiso 1 1 calc R . .
C52A C 0.7344(12) 0.941(2) 0.1434(10) 0.022(6) Uani 1 1 d . . .
C53A C 0.7923(13) 0.919(3) 0.1437(11) 0.032(8) Uani 1 1 d . . .
H53A H 0.8125 0.8827 0.1666 0.039 Uiso 1 1 calc R . .
C54A C 0.8208(12) 0.952(3) 0.1105(11) 0.032(8) Uani 1 1 d . . .
C55A C 0.7908(13) 1.007(3) 0.0767(12) 0.035(8) Uani 1 1 d . . .
C56A C 0.7337(14) 1.031(3) 0.0778(11) 0.034(8) Uani 1 1 d . . .
H56A H 0.7141 1.0703 0.0557 0.040 Uiso 1 1 calc R . .
C57A C 0.7044(13) 0.998(2) 0.1104(11) 0.026(7) Uani 1 1 d . . .
C58A C 0.8843(14) 0.930(3) 0.1121(12) 0.040(9) Uani 1 1 d . . .
H58A H 0.8994 0.9025 0.1402 0.061 Uiso 1 1 calc R . .
H58B H 0.9051 0.9901 0.1076 0.061 Uiso 1 1 calc R . .
H58C H 0.8895 0.8828 0.0897 0.061 Uiso 1 1 calc R . .
C59A C 0.8205(17) 1.045(5) 0.0403(15) 0.065(15) Uani 1 1 d . . .
H59A H 0.7930 1.0831 0.0205 0.097 Uiso 1 1 calc R . .
H59B H 0.8348 0.9904 0.0249 0.097 Uiso 1 1 calc R . .
H59C H 0.8528 1.0870 0.0520 0.097 Uiso 1 1 calc R . .
C60A C 0.6128(11) 1.056(2) 0.0826(9) 0.022(6) Uani 1 1 d . . .
H60A H 0.6273 1.0589 0.0560 0.027 Uiso 1 1 calc R . .
C61A C 0.5545(11) 1.090(2) 0.0828(9) 0.020(6) Uani 1 1 d . . .
C62A C 0.5274(13) 1.131(2) 0.0435(9) 0.024(7) Uani 1 1 d . . .
H62A H 0.5469 1.1301 0.0191 0.029 Uiso 1 1 calc R . .
C63A C 0.4737(12) 1.170(2) 0.0404(10) 0.023(7) Uani 1 1 d . . .
H63A H 0.4560 1.1970 0.0141 0.028 Uiso 1 1 calc R . .
C64A C 0.4446(12) 1.170(2) 0.0764(9) 0.019(6) Uani 1 1 d . . .
H64A H 0.4074 1.1977 0.0742 0.023 Uiso 1 1 calc R . .
C65A C 0.4693(12) 1.129(2) 0.1148(9) 0.018(6) Uani 1 1 d . . .
C66A C 0.5254(12) 1.086(2) 0.1192(9) 0.018(6) Uani 1 1 d . . .
C67A C 0.3344(12) 1.034(2) 0.2271(9) 0.022(6) Uani 1 1 d . . .
C68A C 0.3235(12) 0.947(2) 0.2022(10) 0.023(6) Uani 1 1 d . . .
C69A C 0.2880(12) 0.875(2) 0.2153(11) 0.025(7) Uani 1 1 d . . .
H69A H 0.2799 0.8182 0.1982 0.030 Uiso 1 1 calc R . .
C70A C 0.2640(13) 0.885(3) 0.2532(11) 0.034(8) Uani 1 1 d . . .
H70A H 0.2403 0.8343 0.2618 0.040 Uiso 1 1 calc R . .
C71A C 0.2744(12) 0.966(3) 0.2778(11) 0.030(8) Uani 1 1 d . . .
H71A H 0.2586 0.9713 0.3039 0.036 Uiso 1 1 calc R . .
C72A C 0.3091(12) 1.045(3) 0.2650(10) 0.025(7) Uani 1 1 d . . .
C73A C 0.3161(12) 1.128(3) 0.2919(10) 0.026(7) Uani 1 1 d . . .
H73A H 0.2985 1.1246 0.3171 0.031 Uiso 1 1 calc R . .
C74A C 0.4380(15) 1.413(2) 0.2786(10) 0.027(7) Uani 1 1 d . . .
H74A H 0.4358 1.4714 0.2946 0.033 Uiso 1 1 calc R . .
C75A C 0.4953(13) 1.379(2) 0.2750(10) 0.024(6) Uani 1 1 d . . .
C76A C 0.5423(14) 1.437(3) 0.2937(10) 0.028(7) Uani 1 1 d . . .
H76A H 0.5355 1.4934 0.3097 0.033 Uiso 1 1 calc R . .
C77A C 0.5976(14) 1.412(2) 0.2888(11) 0.029(7) Uani 1 1 d . . .
H77A H 0.6290 1.4511 0.3013 0.035 Uiso 1 1 calc R . .
C78A C 0.6073(13) 1.328(2) 0.2649(11) 0.026(7) Uani 1 1 d . . .
H78A H 0.6456 1.3111 0.2612 0.032 Uiso 1 1 calc R . .
C79A C 0.5632(13) 1.269(2) 0.2470(9) 0.021(6) Uani 1 1 d . . .
C80A C 0.5043(12) 1.294(2) 0.2517(9) 0.021(6) Uani 1 1 d . . .
C81A C 0.317(3) 0.782(4) -0.0030(17) 0.09(2) Uani 1 1 d . . .
H81A H 0.2937 0.8164 -0.0266 0.133 Uiso 1 1 calc R . .
H81B H 0.2989 0.7194 0.0019 0.133 Uiso 1 1 calc R . .
H81C H 0.3556 0.7702 -0.0105 0.133 Uiso 1 1 calc R . .
C82A C 0.4816(15) 0.592(2) 0.2144(10) 0.026(7) Uani 1 1 d . . .
H82A H 0.4486 0.5503 0.2041 0.039 Uiso 1 1 calc R . .
H82B H 0.5162 0.5516 0.2208 0.039 Uiso 1 1 calc R . .
H82C H 0.4871 0.6399 0.1924 0.039 Uiso 1 1 calc R . .
C83A C 0.688(4) 1.182(7) 0.186(4) 0.09(3) Uani 0.60 1 d P A 1
H83A H 0.7006 1.2371 0.2048 0.133 Uiso 0.60 1 calc PR A 1
H83B H 0.6610 1.2044 0.1616 0.133 Uiso 0.60 1 calc PR A 1
H83C H 0.7219 1.1531 0.1757 0.133 Uiso 0.60 1 calc PR A 1
C83' C 0.677(6) 1.064(11) 0.261(5) 0.08(4) Uani 0.40 1 d P A 2
H83D H 0.7031 1.1112 0.2772 0.115 Uiso 0.40 1 calc PR A 2
H83E H 0.6965 1.0008 0.2609 0.115 Uiso 0.40 1 calc PR A 2
H83F H 0.6426 1.0565 0.2753 0.115 Uiso 0.40 1 calc PR A 2
C84A C 0.3763(17) 1.358(3) 0.1582(13) 0.041(9) Uani 1 1 d . . .
H84A H 0.3946 1.4103 0.1762 0.061 Uiso 1 1 calc R . .
H84B H 0.3531 1.3855 0.1327 0.061 Uiso 1 1 calc R . .
H84C H 0.4060 1.3152 0.1493 0.061 Uiso 1 1 calc R . .
N1A N 0.3839(10) 0.732(2) 0.3151(8) 0.023(5) Uani 1 1 d . . .
N2A N 0.3362(11) 0.6029(19) 0.2583(8) 0.023(5) Uani 1 1 d . . .
N3A N 0.3478(11) 1.035(2) -0.0116(8) 0.025(6) Uani 1 1 d . . .
N4A N 0.4374(11) 0.917(2) 0.0061(8) 0.023(6) Uani 1 1 d . . .
N5A N 0.7014(10) 0.909(2) 0.1750(8) 0.023(6) Uani 1 1 d . . .
N6A N 0.6467(10) 1.022(2) 0.1148(8) 0.021(5) Uani 1 1 d . . .
O1A O 0.4924(8) 1.0053(15) 0.2416(6) 0.019(4) Uani 1 1 d . . .
O2A O 0.4345(8) 0.8466(15) 0.2532(6) 0.018(4) Uani 1 1 d . . .
O3A O 0.3675(8) 0.7164(15) 0.1882(6) 0.019(4) Uani 1 1 d . . .
O4A O 0.3531(9) 0.7367(17) 0.1037(6) 0.024(5) Uani 1 1 d . . .
O5A O 0.4711(9) 0.6414(16) 0.2528(7) 0.022(5) Uani 1 1 d . . .
O6A O 0.2960(9) 1.1620(18) 0.1359(7) 0.027(5) Uani 1 1 d . . .
O7A O 0.3386(8) 1.0529(17) 0.0786(7) 0.024(5) Uani 1 1 d . . .
O8A O 0.4277(8) 0.8972(16) 0.0965(6) 0.019(4) Uani 1 1 d . . .
O9A O 0.4763(8) 0.8196(16) 0.1695(6) 0.020(4) Uani 1 1 d . . .
O10A O 0.3218(12) 0.841(2) 0.0361(8) 0.047(7) Uani 1 1 d . . .
O11A O 0.5470(8) 0.7798(17) 0.2690(7) 0.023(5) Uani 1 1 d . . .
O12A O 0.5990(8) 0.8914(16) 0.2165(6) 0.020(4) Uani 1 1 d . . .
O13A O 0.5460(8) 1.0489(16) 0.1574(6) 0.019(4) Uani 1 1 d . . .
O14A O 0.4413(8) 1.1266(16) 0.1495(6) 0.020(4) Uani 1 1 d . . .
O15A O 0.6583(9) 1.102(2) 0.2121(8) 0.038(6) Uani 1 1 d . . .
O16A O 0.3481(8) 0.9393(17) 0.1657(6) 0.023(5) Uani 1 1 d . . .
O17A O 0.3665(8) 1.1017(16) 0.2120(6) 0.021(4) Uani 1 1 d . . .
O18A O 0.3419(9) 1.2037(18) 0.2868(7) 0.029(5) Uani 1 1 d . . .
O19A O 0.3917(9) 1.3768(19) 0.2637(8) 0.033(5) Uani 1 1 d . . .
O20A O 0.4639(8) 1.2358(16) 0.2330(7) 0.022(4) Uani 1 1 d . . .
O21A O 0.5699(8) 1.1907(16) 0.2238(7) 0.024(5) Uani 1 1 d . . .
O22A O 0.3396(9) 1.3014(17) 0.1821(7) 0.028(5) Uani 1 1 d . . .
C1B C -0.0367(12) 0.077(2) 0.3772(9) 0.020(6) Uani 1 1 d . . .
C2B C 0.0181(12) 0.033(2) 0.3783(10) 0.023(6) Uani 1 1 d . . .
C3B C 0.0446(13) -0.013(2) 0.4150(11) 0.026(7) Uani 1 1 d . . .
H3B H 0.0805 -0.0445 0.4145 0.031 Uiso 1 1 calc R . .
C4B C 0.0196(13) -0.014(3) 0.4529(11) 0.026(7) Uani 1 1 d . . .
H4B H 0.0391 -0.0426 0.4783 0.032 Uiso 1 1 calc R . .
C5B C -0.0343(13) 0.027(3) 0.4521(11) 0.027(7) Uani 1 1 d . . .
H5B H -0.0522 0.0259 0.4773 0.032 Uiso 1 1 calc R . .
C6B C -0.0627(12) 0.071(2) 0.4151(10) 0.023(6) Uani 1 1 d . . .
C7B C -0.1202(13) 0.106(2) 0.4183(10) 0.025(7) Uani 1 1 d . . .
H7B H -0.1326 0.1013 0.4456 0.030 Uiso 1 1 calc R . .
C8B C -0.2138(13) 0.166(3) 0.3933(11) 0.030(8) Uani 1 1 d . . .
C9B C -0.2408(16) 0.130(3) 0.4274(14) 0.047(11) Uani 1 1 d . . .
H9B H -0.2195 0.0908 0.4489 0.056 Uiso 1 1 calc R . .
C10B C -0.2977(16) 0.151(4) 0.4298(15) 0.055(12) Uani 1 1 d . . .
C11B C -0.3305(15) 0.202(4) 0.3962(13) 0.048(11) Uani 1 1 d . . .
C12B C -0.3032(15) 0.237(3) 0.3628(12) 0.038(9) Uani 1 1 d . . .
H12B H -0.3249 0.2723 0.3402 0.046 Uiso 1 1 calc R . .
C13B C -0.2460(13) 0.221(3) 0.3616(11) 0.032(8) Uani 1 1 d . . .
C14B C -0.325(2) 0.109(4) 0.4663(16) 0.067(13) Uani 1 1 d U . .
H14D H -0.3522 0.0587 0.4555 0.100 Uiso 1 1 calc R . .
H14E H -0.3445 0.1614 0.4796 0.100 Uiso 1 1 calc R . .
H14F H -0.2946 0.0814 0.4876 0.100 Uiso 1 1 calc R . .
C15B C -0.3948(16) 0.218(4) 0.3951(16) 0.064(15) Uani 1 1 d . . .
H15E H -0.4017 0.2525 0.4211 0.096 Uiso 1 1 calc R . .
H15F H -0.4145 0.1550 0.3936 0.096 Uiso 1 1 calc R . .
H15G H -0.4096 0.2571 0.3699 0.096 Uiso 1 1 calc R . .
C16B C -0.2320(13) 0.330(3) 0.3068(10) 0.027(7) Uani 1 1 d . . .
H16B H -0.2657 0.3612 0.3134 0.032 Uiso 1 1 calc R . .
C17B C -0.2047(13) 0.372(2) 0.2727(10) 0.024(6) Uani 1 1 d . . .
C18B C -0.2357(14) 0.449(3) 0.2487(11) 0.030(7) Uani 1 1 d . . .
H18B H -0.2728 0.4669 0.2546 0.036 Uiso 1 1 calc R . .
C19B C -0.2122(14) 0.497(3) 0.2174(12) 0.034(8) Uani 1 1 d . . .
H19B H -0.2336 0.5458 0.2008 0.040 Uiso 1 1 calc R . .
C20B C -0.1564(14) 0.473(3) 0.2099(11) 0.029(7) Uani 1 1 d . . .
H20B H -0.1396 0.5081 0.1888 0.035 Uiso 1 1 calc R . .
C21B C -0.1259(13) 0.401(2) 0.2324(10) 0.024(7) Uani 1 1 d . . .
C22B C -0.1496(12) 0.345(2) 0.2641(9) 0.021(6) Uani 1 1 d . . .
C23B C -0.0282(14) -0.130(3) 0.2437(10) 0.027(7) Uani 1 1 d . . .
C24B C -0.0824(13) -0.116(3) 0.2575(10) 0.026(7) Uani 1 1 d . . .
C25B C -0.1278(14) -0.180(3) 0.2470(12) 0.035(8) Uani 1 1 d . . .
H25B H -0.1630 -0.1702 0.2579 0.042 Uiso 1 1 calc R . .
C26B C -0.1216(15) -0.260(3) 0.2203(13) 0.039(9) Uani 1 1 d . . .
H26B H -0.1527 -0.3037 0.2130 0.047 Uiso 1 1 calc R . .
C27B C -0.0712(16) -0.274(3) 0.2049(12) 0.035(8) Uani 1 1 d . . .
H27B H -0.0674 -0.3277 0.1862 0.042 Uiso 1 1 calc R . .
C28B C -0.0246(17) -0.211(3) 0.2164(13) 0.039(9) Uani 1 1 d . . .
C30B C 0.105(2) -0.186(5) 0.1657(18) 0.030(8) Uani 0.60 1 d PU . 1
C31B C 0.104(2) -0.264(5) 0.1375(19) 0.036(8) Uani 0.60 1 d PU . 1
H31B H 0.0796 -0.3178 0.1396 0.044 Uiso 0.60 1 d PR . 1
C32B C 0.136(2) -0.260(5) 0.104(2) 0.038(7) Uani 0.60 1 d PU . 1
C33B C 0.171(2) -0.179(5) 0.099(2) 0.037(7) Uani 0.60 1 d PU . 1
C34B C 0.176(2) -0.107(5) 0.1308(18) 0.033(8) Uani 0.60 1 d PU . 1
H34B H 0.2010 -0.0534 0.1286 0.039 Uiso 0.60 1 d PR . 1
C35B C 0.143(2) -0.108(5) 0.1645(17) 0.030(8) Uani 0.60 1 d PU . 1
C36B C 0.129(3) -0.342(5) 0.071(2) 0.044(10) Uani 0.60 1 d PU . 1
H36D H 0.1307 -0.3219 0.0410 0.065 Uiso 0.60 1 d PR . 1
H36E H 0.0914 -0.3708 0.0726 0.065 Uiso 0.60 1 d PR . 1
H36F H 0.1593 -0.3895 0.0797 0.065 Uiso 0.60 1 d PR . 1
C37B C 0.207(3) -0.169(6) 0.064(2) 0.043(10) Uani 0.60 1 d PU . 1
H37D H 0.2321 -0.2257 0.0618 0.064 Uiso 0.60 1 d PR . 1
H37E H 0.2311 -0.1105 0.0693 0.064 Uiso 0.60 1 d PR . 1
H37F H 0.1813 -0.1612 0.0368 0.064 Uiso 0.60 1 d PR . 1
C39B C 0.1749(13) 0.127(2) 0.2226(10) 0.031(8) Uani 1 1 d D . .
C40B C 0.2087(14) 0.202(3) 0.2109(10) 0.033(8) Uani 1 1 d . . .
H40B H 0.2248 0.1980 0.1850 0.040 Uiso 1 1 calc R . .
C41B C 0.2189(13) 0.282(3) 0.2362(12) 0.034(8) Uani 1 1 d . . .
H41B H 0.2421 0.3338 0.2281 0.041 Uiso 1 1 calc R . .
C42B C 0.1945(12) 0.288(3) 0.2753(10) 0.026(7) Uani 1 1 d . . .
H42B H 0.2028 0.3430 0.2937 0.031 Uiso 1 1 calc R . .
C43B C 0.1592(11) 0.216(2) 0.2862(10) 0.023(7) Uani 1 1 d . . .
C44B C 0.1483(12) 0.131(3) 0.2599(10) 0.026(7) Uani 1 1 d . . .
C45B C 0.0131(11) 0.298(2) 0.3989(9) 0.017(6) Uani 1 1 d . . .
C46B C -0.0177(11) 0.340(2) 0.3616(9) 0.020(6) Uani 1 1 d . . .
C47B C -0.0709(13) 0.384(3) 0.3617(10) 0.025(7) Uani 1 1 d . . .
H47B H -0.0894 0.4158 0.3366 0.030 Uiso 1 1 calc R D .
C48B C -0.0973(12) 0.381(2) 0.3992(10) 0.025(7) Uani 1 1 d . . .
H48B H -0.1344 0.4089 0.3990 0.030 Uiso 1 1 calc R . .
C49B C -0.0696(12) 0.340(2) 0.4356(10) 0.024(7) Uani 1 1 d . . .
H49B H -0.0879 0.3372 0.4606 0.028 Uiso 1 1 calc R D .
C50B C -0.0140(12) 0.300(2) 0.4365(9) 0.020(6) Uani 1 1 d . . .
C51B C 0.0130(12) 0.266(2) 0.4777(10) 0.023(7) Uani 1 1 d . . .
H51B H -0.0101 0.2658 0.5001 0.027 Uiso 1 1 calc R D .
C52B C 0.0876(5) 0.2136(17) 0.5306(4) 0.023(6) Uani 1 1 d D . .
C53B C 0.0661(8) 0.253(2) 0.5657(3) 0.027(7) Uani 1 1 d D . .
H53B H 0.0353 0.2980 0.5610 0.032 Uiso 1 1 calc R . .
C54B C 0.0885(5) 0.2275(17) 0.6075(4) 0.029(7) Uani 1 1 d D . .
C55B C 0.1339(6) 0.1581(18) 0.6142(3) 0.029(7) Uani 1 1 d D . .
C56B C 0.1571(8) 0.123(2) 0.5789(3) 0.027(7) Uani 1 1 d D . .
H56B H 0.1892 0.0808 0.5834 0.032 Uiso 1 1 calc R D .
C57B C 0.1346(9) 0.150(2) 0.5374(5) 0.025(7) Uani 1 1 d D . .
C58B C 0.0636(11) 0.270(3) 0.6442(7) 0.039(9) Uani 1 1 d D . .
H58D H 0.0917 0.3129 0.6606 0.058 Uiso 1 1 calc R . .
H58E H 0.0537 0.2168 0.6628 0.058 Uiso 1 1 calc R . .
H58F H 0.0288 0.3065 0.6334 0.058 Uiso 1 1 calc R . .
C59B C 0.1586(13) 0.127(3) 0.6591(6) 0.041(9) Uani 1 1 d D . .
H59D H 0.1869 0.0753 0.6577 0.061 Uiso 1 1 calc R D .
H59E H 0.1276 0.1031 0.6741 0.061 Uiso 1 1 calc R . .
H59F H 0.1773 0.1831 0.6747 0.061 Uiso 1 1 calc R . .
C60B C 0.1937(14) 0.050(3) 0.4999(12) 0.031(8) Uani 1 1 d . . .
H60B H 0.2091 0.0244 0.5272 0.038 Uiso 1 1 calc R . .
C61B C 0.2145(13) 0.009(3) 0.4631(12) 0.031(8) Uani 1 1 d . . .
C62B C 0.2574(15) -0.066(3) 0.4720(13) 0.037(9) Uani 1 1 d . . .
H62B H 0.2730 -0.0802 0.5008 0.045 Uiso 1 1 calc R . .
C63B C 0.2757(16) -0.116(3) 0.4390(15) 0.044(10) Uani 1 1 d . . .
H63B H 0.3055 -0.1627 0.4449 0.053 Uiso 1 1 calc R . .
C64B C 0.2516(14) -0.099(3) 0.3973(13) 0.033(8) Uani 1 1 d . . .
H64B H 0.2642 -0.1362 0.3751 0.040 Uiso 1 1 calc R . .
C65B C 0.2090(13) -0.028(2) 0.3865(12) 0.029(7) Uani 1 1 d . . .
C66B C 0.1920(12) 0.031(2) 0.4199(11) 0.025(7) Uani 1 1 d . . .
C67B C 0.1480(12) 0.510(2) 0.3230(11) 0.026(7) Uani 1 1 d U . .
C68B C 0.1606(12) 0.497(2) 0.3676(11) 0.025(7) Uani 1 1 d U D .
C69B C 0.1969(14) 0.560(3) 0.3927(12) 0.030(7) Uani 1 1 d U . .
H69B H 0.2056 0.5495 0.4227 0.036 Uiso 1 1 calc R D .
C70B C 0.2211(15) 0.641(3) 0.3735(13) 0.035(8) Uani 1 1 d U . .
H70B H 0.2452 0.6851 0.3909 0.042 Uiso 1 1 calc R . .
C71B C 0.2101(14) 0.654(3) 0.3310(13) 0.038(8) Uani 1 1 d U . .
H71B H 0.2275 0.7069 0.3183 0.045 Uiso 1 1 calc R D .
C72B C 0.1726(14) 0.590(3) 0.3047(11) 0.032(7) Uani 1 1 d DU D .
C74B C 0.0932(16) 0.335(3) 0.1594(12) 0.043(10) Uani 1 1 d D . .
H74B H 0.1064 0.3329 0.1323 0.052 Uiso 1 1 calc R B 1
C75B C 0.0627(14) 0.256(3) 0.1707(10) 0.029(7) Uani 1 1 d . . .
C76B C 0.0566(16) 0.179(3) 0.1404(11) 0.036(8) Uani 1 1 d . . .
H76B H 0.0742 0.1845 0.1152 0.044 Uiso 1 1 calc R D .
C77B C 0.026(2) 0.096(3) 0.1466(12) 0.050(11) Uani 1 1 d . . .
H77B H 0.0217 0.0458 0.1257 0.060 Uiso 1 1 calc R . .
C78B C 0.0005(19) 0.087(3) 0.1842(12) 0.044(10) Uani 1 1 d . . .
H78B H -0.0211 0.0306 0.1886 0.052 Uiso 1 1 calc R D .
C79B C 0.0067(15) 0.160(2) 0.2150(11) 0.029(7) Uani 1 1 d . . .
C80B C 0.0392(14) 0.248(3) 0.2095(10) 0.027(7) Uani 1 1 d . . .
C81B C 0.194(2) 0.362(3) 0.4876(14) 0.052(11) Uani 1 1 d . . .
H81D H 0.1605 0.3993 0.4934 0.078 Uiso 1 1 calc R . .
H81E H 0.2259 0.4068 0.4850 0.078 Uiso 1 1 calc R . .
H81F H 0.2056 0.3164 0.5111 0.078 Uiso 1 1 calc R . .
C83B C -0.190(4) 0.096(8) 0.240(3) 0.07(3) Uani 0.50 1 d P C 1
H83G H -0.2198 0.1473 0.2378 0.105 Uiso 0.50 1 calc PR C 1
H83H H -0.2059 0.0388 0.2238 0.105 Uiso 0.50 1 calc PR C 1
H83I H -0.1565 0.1200 0.2286 0.105 Uiso 0.50 1 calc PR C 1
H83M H -0.2039 0.0392 0.2227 0.105 Uiso 0.50 1 d PR C 1
H83N H -0.1559 0.1226 0.2303 0.105 Uiso 0.50 1 d PR C 1
H83O H -0.2206 0.1459 0.2373 0.105 Uiso 0.50 1 d PR C 1
C83" C -0.224(2) 0.052(9) 0.264(3) 0.07(3) Uani 0.50 1 d PDU C 9
H83J H -0.2503 0.1053 0.2678 0.105 Uiso 0.50 1 calc PR C 9
H83K H -0.2409 -0.0100 0.2711 0.105 Uiso 0.50 1 calc PR C 9
H83L H -0.2169 0.0504 0.2340 0.105 Uiso 0.50 1 calc PR C 9
C84B C -0.0075(16) 0.560(3) 0.2786(13) 0.041(9) Uani 1 1 d D . .
H84D H -0.0053 0.5094 0.3008 0.061 Uiso 1 1 calc R D .
H84E H -0.0460 0.5886 0.2743 0.061 Uiso 1 1 calc R . .
H84F H 0.0211 0.6104 0.2875 0.061 Uiso 1 1 calc R . .
C85B C 0.118(2) 0.511(2) 0.1607(9) 0.027(16) Uani 0.40 1 d PDU . 2
C86B C 0.112(2) 0.529(2) 0.1170(9) 0.032(17) Uani 0.40 1 d PDU . 2
H86B H 0.0947 0.4814 0.0975 0.038 Uiso 0.40 1 calc PR . 2
C87B C 0.132(2) 0.615(2) 0.1010(7) 0.029(16) Uani 0.40 1 d PDU . 2
C88B C 0.158(2) 0.686(2) 0.1305(8) 0.032(17) Uani 0.40 1 d PDU . 2
C89B C 0.161(2) 0.669(2) 0.1742(8) 0.026(16) Uani 0.40 1 d PDU . 2
H89B H 0.1758 0.7177 0.1940 0.032 Uiso 0.40 1 calc PR D 2
C90B C 0.142(3) 0.582(2) 0.1897(8) 0.023(15) Uani 0.40 1 d PDU D 2
C91B C 0.127(4) 0.631(4) 0.0540(10) 0.044(10) Uani 0.40 1 d PDU . 2
H91A H 0.1065 0.5776 0.0390 0.065 Uiso 0.40 1 d PR . 2
H91B H 0.1082 0.6910 0.0448 0.065 Uiso 0.40 1 d PR . 2
H91C H 0.1657 0.6320 0.0478 0.065 Uiso 0.40 1 d PR . 2
C92B C 0.180(3) 0.781(3) 0.1143(14) 0.035(19) Uani 0.40 1 d PDU . 2
H92A H 0.1967 0.8181 0.1387 0.052 Uiso 0.40 1 d PR D 2
H92B H 0.2090 0.7652 0.0969 0.052 Uiso 0.40 1 d PR . 2
H92C H 0.1500 0.8179 0.0978 0.052 Uiso 0.40 1 d PR . 2
N1B N -0.1559(11) 0.142(2) 0.3878(9) 0.030(6) Uani 1 1 d . . .
N2B N -0.2149(10) 0.254(2) 0.3286(8) 0.023(6) Uani 1 1 d . . .
N5B N 0.0654(10) 0.2362(19) 0.4875(8) 0.021(5) Uani 1 1 d . . .
N6B N 0.1555(10) 0.118(2) 0.4987(9) 0.025(6) Uani 1 1 d . . .
O1B O 0.0427(8) 0.0356(17) 0.3420(7) 0.022(5) Uani 1 1 d . . .
O2B O -0.0593(8) 0.1179(16) 0.3405(6) 0.020(4) Uani 1 1 d . . .
O3B O -0.1170(8) 0.2733(16) 0.2837(6) 0.021(5) Uani 1 1 d . . .
O4B O -0.0708(9) 0.3790(19) 0.2265(7) 0.029(5) Uani 1 1 d . . .
O5B O -0.1724(10) 0.066(2) 0.2906(11) 0.052(8) Uani 1 1 d D . .
O6B O -0.0870(8) -0.0377(17) 0.2827(7) 0.027(5) Uani 1 1 d . . .
O7B O 0.0123(10) -0.0684(19) 0.2566(8) 0.034(6) Uani 1 1 d . . .
O8B O 0.1153(9) 0.0617(19) 0.2730(8) 0.034(6) Uani 1 1 d . . .
O9B O 0.1349(8) 0.2192(16) 0.3229(7) 0.023(5) Uani 1 1 d . . .
O11B O 0.0082(8) 0.3404(16) 0.3254(6) 0.021(4) Uani 1 1 d . . .
O12B O 0.0650(8) 0.2592(16) 0.3961(7) 0.021(4) Uani 1 1 d . . .
O13B O 0.1522(8) 0.1001(16) 0.4074(7) 0.024(5) Uani 1 1 d . . .
O14B O 0.1841(9) -0.0133(18) 0.3466(8) 0.031(5) Uani 1 1 d . . .
O15B O 0.1797(9) 0.3083(17) 0.4479(8) 0.029(5) Uani 1 1 d . . .
O16B O 0.1363(8) 0.4205(16) 0.3854(7) 0.023(5) Uani 1 1 d . D .
O17B O 0.1126(9) 0.4454(17) 0.3013(7) 0.026(5) Uani 1 1 d . . .
O10B O 0.138(2) -0.148(4) 0.3040(17) 0.043(13) Uani 0.60 1 d PU . 1
C82B C 0.102(4) -0.200(7) 0.330(3) 0.053(18) Uani 0.60 1 d PU . 1
H82D H 0.0766 -0.1533 0.3417 0.079 Uiso 0.60 1 calc PR . 1
H82E H 0.1266 -0.2318 0.3540 0.079 Uiso 0.60 1 calc PR . 1
H82F H 0.0793 -0.2484 0.3127 0.079 Uiso 0.60 1 calc PR . 1
N3B N 0.0685(17) -0.174(3) 0.1973(14) 0.027(7) Uani 0.60 1 d PDU . 1
N4B N 0.141(2) -0.034(4) 0.1949(19) 0.033(8) Uani 0.60 1 d PDU . 1
C29B C 0.016(2) -0.227(5) 0.192(2) 0.040(11) Uani 0.60 1 d PDU . 1
H29B H 0.0102 -0.2746 0.1699 0.048 Uiso 0.60 1 calc PR . 1
C38B C 0.170(3) 0.053(3) 0.1893(17) 0.031(9) Uani 0.60 1 d PDU . 1
H38B H 0.1874 0.0628 0.1641 0.037 Uiso 0.60 1 calc PR . 1
Zn3B Zn 0.0972(4) -0.0732(9) 0.2499(4) 0.042(3) Uani 0.60 1 d PU . 1
C73B C 0.157(2) 0.620(4) 0.2588(15) 0.030(10) Uani 0.60 1 d PDU D 1
H73B H 0.1768 0.6744 0.2499 0.036 Uiso 0.60 1 calc PR D 1
O18B O 0.1168(19) 0.579(3) 0.2282(13) 0.038(10) Uani 0.60 1 d PDU D 1
O19B O 0.1061(19) 0.417(3) 0.1834(14) 0.027(10) Uani 0.60 1 d PDU D 1
Zn3' Zn 0.0899(6) -0.0579(14) 0.2378(5) 0.030(3) Uani 0.40 1 d PU . 2
C73' C 0.182(3) 0.607(6) 0.264(2) 0.030(10) Uani 0.40 1 d PDU D 2
H73' H 0.2127 0.6463 0.2569 0.036 Uiso 0.40 1 calc PR D 2
N7B N 0.141(3) 0.557(5) 0.2335(19) 0.021(13) Uani 0.40 1 d PDU D 2
N8B N 0.093(4) 0.430(4) 0.178(3) 0.030(18) Uani 0.40 1 d PDU D 2
C29' C 0.036(3) -0.262(7) 0.213(3) 0.040(11) Uani 0.40 1 d PDU . 2
H29' H 0.0364 -0.3260 0.2012 0.048 Uiso 0.40 1 calc PR . 2
O10' O 0.127(2) -0.141(4) 0.2898(17) 0.012(10) Uani 0.40 1 d PU . 2
C82' C 0.089(3) -0.189(5) 0.316(2) 0.012(12) Uani 0.40 1 d PU . 2
H82g H 0.0570 -0.1456 0.3196 0.018 Uiso 0.40 1 calc PR . 2
H82h H 0.1107 -0.2035 0.3446 0.018 Uiso 0.40 1 calc PR . 2
H82i H 0.0745 -0.2496 0.3025 0.018 Uiso 0.40 1 calc PR . 2
C38' C 0.168(4) 0.035(4) 0.197(3) 0.031(9) Uani 0.40 1 d PDU . 2
H38' H 0.1848 0.0371 0.1715 0.037 Uiso 0.40 1 calc PR . 2
O23B O 0.088(2) -0.214(4) 0.2258(18) 0.027(7) Uani 0.40 1 d PDU . 2
O24B O 0.142(3) -0.054(5) 0.204(2) 0.033(8) Uani 0.40 1 d PDU . 2
O20B O 0.0428(9) 0.3138(16) 0.2398(7) 0.023(5) Uani 1 1 d . . .
O21B O -0.0184(11) 0.1565(18) 0.2512(7) 0.032(6) Uani 1 1 d . . .
O22B O 0.0040(10) 0.5168(19) 0.2392(8) 0.034(6) Uani 1 1 d . D .
O1S O 0.9207(9) 0.0173(19) 0.5565(8) 0.035(6) Uani 1 1 d DU . .
H1S H 0.9268 -0.0416 0.5514 0.052 Uiso 1 1 calc R . .
C1S C 0.9718(13) 0.060(3) 0.5769(14) 0.048(10) Uani 1 1 d DU . .
H1S1 H 0.9867 0.1055 0.5571 0.072 Uiso 1 1 calc R . .
H1S2 H 1.0005 0.0093 0.5854 0.072 Uiso 1 1 calc R . .
H1S3 H 0.9640 0.0956 0.6024 0.072 Uiso 1 1 calc R . .
O2S O 0.5831(10) 0.133(2) 0.9469(8) 0.044(7) Uani 1 1 d DU . .
H2S H 0.6028 0.1623 0.9307 0.066 Uiso 1 1 calc R . .
C2S C 0.5334(15) 0.095(3) 0.9223(13) 0.055(11) Uani 1 1 d DU . .
H2S1 H 0.5255 0.0301 0.9328 0.082 Uiso 1 1 calc R . .
H2S2 H 0.5392 0.0913 0.8922 0.082 Uiso 1 1 calc R . .
H2S3 H 0.5007 0.1382 0.9249 0.082 Uiso 1 1 calc R . .
O3S O 0.4020(11) 0.136(2) 0.4466(9) 0.051(7) Uani 1 1 d DU . .
H3S H 0.4181 0.1849 0.4374 0.077 Uiso 1 1 calc R . .
C3S C 0.3448(13) 0.131(3) 0.4266(14) 0.052(10) Uani 1 1 d DU . .
H3S1 H 0.3223 0.1826 0.4379 0.078 Uiso 1 1 calc R . .
H3S2 H 0.3286 0.0674 0.4323 0.078 Uiso 1 1 calc R . .
H3S3 H 0.3434 0.1398 0.3956 0.078 Uiso 1 1 calc R . .
O4S O 0.4513(12) 0.294(2) 0.4163(8) 0.051(7) Uani 1 1 d DU . .
H4S H 0.4772 0.3257 0.4312 0.077 Uiso 1 1 calc R . .
C4S C 0.4492(17) 0.319(3) 0.3729(9) 0.048(10) Uani 1 1 d DU . .
H4S1 H 0.4414 0.3891 0.3695 0.072 Uiso 1 1 calc R . .
H4S2 H 0.4185 0.2824 0.3556 0.072 Uiso 1 1 calc R . .
H4S3 H 0.4861 0.3040 0.3635 0.072 Uiso 1 1 calc R . .
O5S O 0.4653(12) 0.975(3) 0.4662(11) 0.038(8) Uani 0.70 1 d PDU . .
H5S H 0.4632 1.0188 0.4845 0.056 Uiso 0.70 1 calc PR . .
C5S C 0.5182(15) 0.982(5) 0.4506(17) 0.045(12) Uani 0.70 1 d PDU . .
H5S1 H 0.5118 0.9754 0.4193 0.067 Uiso 0.70 1 calc PR . .
H5S2 H 0.5438 0.9298 0.4631 0.067 Uiso 0.70 1 calc PR . .
H5S3 H 0.5357 1.0453 0.4585 0.067 Uiso 0.70 1 calc PR . .
O6S O 0.4272(16) 0.778(3) 0.4526(12) 0.037(9) Uani 0.60 1 d PDU . .
H6S H 0.4116 0.8236 0.4643 0.056 Uiso 0.60 1 calc PR . .
C6S C 0.467(2) 0.731(4) 0.4831(15) 0.033(12) Uani 0.60 1 d PDU . .
H6S1 H 0.5062 0.7457 0.4775 0.050 Uiso 0.60 1 calc PR . .
H6S2 H 0.4608 0.6605 0.4815 0.050 Uiso 0.60 1 calc PR . .
H6S3 H 0.4626 0.7543 0.5118 0.050 Uiso 0.60 1 calc PR . .
O7S O 0.2221(16) 0.114(4) 0.8828(16) 0.058(13) Uani 0.60 1 d PDU . .
H7S H 0.2247 0.0601 0.8960 0.086 Uiso 0.60 1 calc PR . .
C7S C 0.176(2) 0.167(6) 0.894(2) 0.061(18) Uani 0.60 1 d PDU . .
H7S1 H 0.1646 0.1394 0.9206 0.092 Uiso 0.60 1 calc PR . .
H7S2 H 0.1435 0.1641 0.8712 0.092 Uiso 0.60 1 calc PR . .
H7S3 H 0.1878 0.2350 0.8996 0.092 Uiso 0.60 1 calc PR . .
O8S O 0.5464(17) 0.816(3) 0.3540(12) 0.069(11) Uani 0.80 1 d PDU . .
H8S H 0.5783 0.8380 0.3656 0.103 Uiso 0.80 1 calc PR . .
C8S C 0.535(3) 0.727(3) 0.3730(18) 0.073(15) Uani 0.80 1 d PDU . .
H8S1 H 0.5711 0.6911 0.3803 0.110 Uiso 0.80 1 calc PR . .
H8S2 H 0.5082 0.6893 0.3528 0.110 Uiso 0.80 1 calc PR . .
H8S3 H 0.5180 0.7397 0.3991 0.110 Uiso 0.80 1 calc PR . .
O9S O 0.687(3) 0.548(4) 0.376(2) 0.088(16) Uani 0.60 1 d PDU E 3
H9S H 0.7201 0.5405 0.3683 0.132 Uiso 0.60 1 calc PR E 3
C9S C 0.676(4) 0.470(6) 0.402(3) 0.076(17) Uani 0.60 1 d PDU E 3
H9S1 H 0.6633 0.4960 0.4281 0.114 Uiso 0.60 1 calc PR E 3
H9S2 H 0.7116 0.4323 0.4101 0.114 Uiso 0.60 1 calc PR E 3
H9S3 H 0.6464 0.4283 0.3869 0.114 Uiso 0.60 1 calc PR E 3
O9* O 0.714(2) 0.518(9) 0.397(4) 0.099(19) Uani 0.40 1 d PDU F 4
H9* H 0.7303 0.5145 0.3746 0.148 Uiso 0.40 1 calc PR F 4
C9* C 0.656(3) 0.545(12) 0.385(6) 0.09(2) Uani 0.40 1 d PDU F 4
H9*1 H 0.6360 0.5400 0.4097 0.133 Uiso 0.40 1 calc PR F 4
H9*2 H 0.6382 0.5011 0.3621 0.133 Uiso 0.40 1 calc PR F 4
H9*3 H 0.6545 0.6119 0.3741 0.133 Uiso 0.40 1 calc PR F 4
O10S O 0.628(2) 0.961(4) 0.3710(14) 0.082(17) Uani 0.60 1 d PDU . .
H10S H 0.6103 0.9079 0.3691 0.123 Uiso 0.60 1 calc PR . .
C10S C 0.630(3) 0.998(6) 0.3297(18) 0.08(2) Uani 0.60 1 d PDU . .
H10A H 0.5946 1.0335 0.3198 0.119 Uiso 0.60 1 calc PR . .
H10B H 0.6345 0.9440 0.3101 0.119 Uiso 0.60 1 calc PR . .
H10C H 0.6631 1.0423 0.3305 0.119 Uiso 0.60 1 calc PR . .
O11S O 0.529(2) 0.429(3) 0.4498(13) 0.049(11) Uani 0.60 1 d PDU . .
H11S H 0.5521 0.4371 0.4726 0.073 Uiso 0.60 1 calc PR . .
C11S C 0.531(3) 0.511(4) 0.423(2) 0.051(16) Uani 0.60 1 d PDU . .
H11A H 0.5421 0.5683 0.4413 0.077 Uiso 0.60 1 calc PR . .
H11B H 0.4928 0.5218 0.4070 0.077 Uiso 0.60 1 calc PR . .
H11C H 0.5590 0.5003 0.4038 0.077 Uiso 0.60 1 calc PR . .
O12S O 0.6233(18) 0.965(3) 0.9890(14) 0.067(11) Uani 0.75 1 d PDU G 3
H12S H 0.5997 0.9847 0.9682 0.101 Uiso 0.75 1 calc PR G 3
C12S C 0.660(3) 0.896(5) 0.975(2) 0.073(14) Uani 0.75 1 d PDU G 3
H12C H 0.6965 0.9263 0.9713 0.109 Uiso 0.75 1 calc PR G 3
H12D H 0.6419 0.8691 0.9472 0.109 Uiso 0.75 1 calc PR G 3
H12E H 0.6667 0.8429 0.9958 0.109 Uiso 0.75 1 calc PR G 3
O12* O 0.643(6) 0.996(4) 0.986(4) 0.064(18) Uani 0.25 1 d PDU H 4
H12* H 0.6329 1.0433 0.9693 0.095 Uiso 0.25 1 calc PR H 4
C12* C 0.635(9) 0.909(8) 0.963(5) 0.062(19) Uani 0.25 1 d PDU H 4
H12F H 0.6486 0.8543 0.9816 0.093 Uiso 0.25 1 calc PR H 4
H12G H 0.6571 0.9107 0.9385 0.093 Uiso 0.25 1 calc PR H 4
H12H H 0.5942 0.9004 0.9519 0.093 Uiso 0.25 1 calc PR H 4
O13S O 0.876(3) 0.187(4) 0.5140(16) 0.079(15) Uani 0.50 1 d PDU I 3
H13S H 0.8843 0.1321 0.5245 0.118 Uiso 0.50 1 calc PR I 3
C13S C 0.867(5) 0.252(6) 0.547(2) 0.078(18) Uani 0.50 1 d PDU I 3
H13A H 0.8422 0.2218 0.5654 0.116 Uiso 0.50 1 calc PR I 3
H13B H 0.8489 0.3117 0.5341 0.116 Uiso 0.50 1 calc PR I 3
H13C H 0.9043 0.2683 0.5636 0.116 Uiso 0.50 1 calc PR I 3
O13* O 0.848(4) 0.139(4) 0.517(2) 0.094(17) Uani 0.50 1 d PDU J 4
H13* H 0.8833 0.1241 0.5235 0.141 Uiso 0.50 1 calc PR J 4
C13* C 0.840(6) 0.237(4) 0.527(3) 0.088(17) Uani 0.50 1 d PDU J 4
H13D H 0.8091 0.2645 0.5068 0.132 Uiso 0.50 1 calc PR J 4
H13E H 0.8759 0.2732 0.5258 0.132 Uiso 0.50 1 calc PR J 4
H13F H 0.8303 0.2408 0.5562 0.132 Uiso 0.50 1 calc PR J 4
O14S O 0.2949(18) 0.196(4) 0.5659(16) 0.063(13) Uani 0.60 1 d PDU . .
H14S H 0.3117 0.2181 0.5892 0.095 Uiso 0.60 1 calc PR . .
C14S C 0.329(3) 0.212(7) 0.533(2) 0.068(18) Uani 0.60 1 d PDU . .
H14G H 0.3542 0.2679 0.5413 0.102 Uiso 0.60 1 calc PR . .
H14H H 0.3036 0.2267 0.5065 0.102 Uiso 0.60 1 calc PR . .
H14I H 0.3517 0.1543 0.5298 0.102 Uiso 0.60 1 calc PR . .
O15S O 0.7320(18) 0.879(4) 0.4087(16) 0.063(14) Uani 0.60 1 d PDU . .
H15S H 0.7154 0.8247 0.4071 0.094 Uiso 0.60 1 calc PR . .
C15S C 0.770(3) 0.883(6) 0.378(2) 0.066(18) Uani 0.60 1 d PDU . .
H15D H 0.7627 0.9419 0.3608 0.098 Uiso 0.60 1 calc PR . .
H15H H 0.7647 0.8254 0.3598 0.098 Uiso 0.60 1 calc PR . .
H15I H 0.8099 0.8844 0.3931 0.098 Uiso 0.60 1 calc PR . .
O16S O 0.036(5) 0.881(8) 0.075(3) 0.08(2) Uani 0.30 1 d PDU K 3
H16S H 0.0679 0.9111 0.0804 0.123 Uiso 0.30 1 calc PR K 3
C16S C 0.027(8) 0.830(14) 0.112(5) 0.08(3) Uani 0.30 1 d PDU K 3
H16C H 0.0587 0.8418 0.1352 0.123 Uiso 0.30 1 calc PR K 3
H16D H 0.0244 0.7600 0.1057 0.123 Uiso 0.30 1 calc PR K 3
H16E H -0.0093 0.8519 0.1211 0.123 Uiso 0.30 1 calc PR K 3
O16* O 0.002(4) 0.852(10) 0.058(5) 0.08(2) Uani 0.20 1 d PDU L -4
H16* H 0.0365 0.8554 0.0530 0.114 Uiso 0.20 1 calc PR L -4
C16* C -0.033(9) 0.912(17) 0.029(7) 0.07(2) Uani 0.20 1 d PDU L -4
H16F H -0.0684 0.9260 0.0406 0.099 Uiso 0.20 1 calc PR L -4
H16G H -0.0418 0.8785 0.0015 0.099 Uiso 0.20 1 calc PR L -4
H16H H -0.0125 0.9728 0.0252 0.099 Uiso 0.20 1 calc PR L -4
O17S O 0.861(3) 0.190(7) 0.169(3) 0.14(2) Uani 0.50 1 d PDU M 3
H17S H 0.8317 0.2182 0.1746 0.215 Uiso 0.50 1 calc PR M 3
C17S C 0.893(7) 0.253(11) 0.146(5) 0.14(2) Uani 0.50 1 d PDU M 3
O17* O 0.892(3) 0.297(6) 0.149(3) 0.13(2) Uani 0.50 1 d PDU N -4
H17* H 0.9160 0.3076 0.1324 0.199 Uiso 0.50 1 calc PR N -4
C17* C 0.862(6) 0.211(8) 0.137(5) 0.14(2) Uani 0.50 1 d PDU N -4
H17A H 0.8883 0.1626 0.1277 0.211 Uiso 0.50 1 calc PR N -4
H17B H 0.8312 0.2247 0.1130 0.211 Uiso 0.50 1 calc PR N -4
H17C H 0.8448 0.1850 0.1612 0.211 Uiso 0.50 1 calc PR N -4
O18S O 0.197(3) 0.931(7) 0.9058(18) 0.091(18) Uani 0.50 1 d PDU O -3
H18S H 0.2118 0.8795 0.8983 0.136 Uiso 0.50 1 calc PR O -3
C18S C 0.186(5) 0.922(10) 0.948(2) 0.09(2) Uani 0.50 1 d PDU O -3
H18C H 0.1880 0.8530 0.9566 0.137 Uiso 0.50 1 calc PR O -3
H18D H 0.1474 0.9471 0.9505 0.137 Uiso 0.50 1 calc PR O -3
H18E H 0.2147 0.9590 0.9673 0.137 Uiso 0.50 1 calc PR O -3
O18* O 0.256(3) 0.830(8) 0.884(5) 0.10(2) Uani 0.30 1 d PDU P 4
H18* H 0.2508 0.8167 0.8572 0.143 Uiso 0.30 1 calc PR P 4
C18* C 0.214(8) 0.895(15) 0.893(9) 0.09(2) Uani 0.30 1 d PDU P 4
H18F H 0.2288 0.9323 0.9188 0.139 Uiso 0.30 1 calc PR P 4
H18G H 0.1796 0.8589 0.8979 0.139 Uiso 0.30 1 calc PR P 4
H18H H 0.2041 0.9400 0.8689 0.139 Uiso 0.30 1 calc PR P 4
O18" O 0.190(4) 0.755(10) 0.879(5) 0.07(3) Uani 0.20 1 d PDU Q -6
H18" H 0.1962 0.7752 0.8546 0.110 Uiso 0.20 1 calc PR Q -6
C18" C 0.228(11) 0.80(2) 0.911(8) 0.09(3) Uani 0.20 1 d PDU Q -6
H18I H 0.2205 0.8708 0.9101 0.133 Uiso 0.20 1 calc PR Q -6
H18J H 0.2675 0.7880 0.9065 0.133 Uiso 0.20 1 calc PR Q -6
H18K H 0.2216 0.7747 0.9390 0.133 Uiso 0.20 1 calc PR Q -6
O19S O 0.711(5) 1.239(9) 0.154(3) 0.17(3) Uani 0.40 1 d PDU R -7
H19S H 0.7145 1.2788 0.1742 0.255 Uiso 0.40 1 calc PR R -7
C19S C 0.720(9) 1.288(15) 0.116(4) 0.17(4) Uani 0.40 1 d PDU R -7
H19C H 0.7155 1.3579 0.1198 0.256 Uiso 0.40 1 calc PR R -7
H19D H 0.6921 1.2649 0.0920 0.256 Uiso 0.40 1 calc PR R -7
H19E H 0.7591 1.2737 0.1103 0.256 Uiso 0.40 1 calc PR R -7
O20S O 0.057(2) -0.64(2) 0.041(7) 0.07(2) Uani 0.15 1 d PDU S 3
H20S H 0.0749 -0.5882 0.0535 0.106 Uiso 0.15 1 calc PR S 3
C20S C -0.001(5) -0.63(3) 0.046(11) 0.07(2) Uani 0.15 1 d PDU S 3
H20F H -0.0237 -0.6442 0.0188 0.104 Uiso 0.15 1 d PR S 3
H20G H 0.0056 -0.6911 0.0619 0.104 Uiso 0.15 1 d PR S 3
H20H H -0.0207 -0.5861 0.0619 0.104 Uiso 0.15 1 d PR S 3
O20" O -0.038(6) -0.733(15) 0.049(8) 0.07(2) Uani 0.15 1 d PDU T -4
H20" H -0.0259 -0.7803 0.0644 0.100 Uiso 0.15 1 calc PR T -4
C20" C 0.009(11) -0.67(2) 0.043(12) 0.07(2) Uani 0.15 1 d PDU T -4
H20C H 0.0139 -0.6237 0.0649 0.103 Uiso 0.15 1 calc PR T -4
H20D H 0.0010 -0.6429 0.0143 0.103 Uiso 0.15 1 calc PR T -4
H20E H 0.0436 -0.7136 0.0443 0.103 Uiso 0.15 1 calc PR T -4
O20* O -0.072(9) 0.891(6) -0.028(4) 0.08(3) Uani 0.20 1 d PDU U 6
H20* H -0.1077 0.8986 -0.0370 0.113 Uiso 0.20 1 calc PR U 6
C20* C -0.066(10) 0.834(15) 0.009(5) 0.06(2) Uani 0.20 1 d PDU U 6
H20I H -0.0997 0.8409 0.0235 0.096 Uiso 0.20 1 calc PR U 6
H20J H -0.0316 0.8567 0.0285 0.096 Uiso 0.20 1 calc PR U 6
H20K H -0.0605 0.7660 0.0017 0.096 Uiso 0.20 1 calc PR U 6
O21S O 0.033(7) 0.037(10) -0.085(4) 0.08(3) Uani 0.20 1 d PDU V -3
H21S H -0.0017 0.0478 -0.0812 0.125 Uiso 0.20 1 calc PR V -3
C21S C 0.033(12) -0.010(19) -0.124(6) 0.07(3) Uani 0.20 1 d PDU V -3
H21E H -0.0015 0.0079 -0.1439 0.109 Uiso 0.20 1 calc PR V -3
H21F H 0.0345 -0.0803 -0.1201 0.109 Uiso 0.20 1 calc PR V -3
H21G H 0.0673 0.0114 -0.1366 0.109 Uiso 0.20 1 calc PR V -3
O21* O 0.098(3) -0.03(2) 0.046(17) 0.14(3) Uani 0.10 1 d PDU W 4
H21* H 0.1044 -0.0536 0.0228 0.208 Uiso 0.10 1 calc PR W 4
C21* C 0.15(2) 0.02(6) 0.07(3) 0.14(3) Uani 0.10 1 d PDU W 4
H21H H 0.1532 -0.0263 0.0893 0.207 Uiso 0.10 1 d PR W 4
H21I H 0.1665 -0.0090 0.0425 0.207 Uiso 0.10 1 d PR W 4
H21J H 0.1694 0.0782 0.0748 0.207 Uiso 0.10 1 d PR W 4
O21" O 0.098(8) 0.035(10) 0.040(10) 0.14(3) Uani 0.20 1 d PDU X -5
H21" H 0.0740 0.0113 0.0542 0.209 Uiso 0.20 1 calc PR X -5
C21" C 0.077(19) 0.123(19) 0.021(13) 0.14(3) Uani 0.20 1 d PDU X -5
H21K H 0.0360 0.1162 0.0110 0.205 Uiso 0.20 1 calc PR X -5
H21L H 0.0975 0.1381 -0.0031 0.205 Uiso 0.20 1 calc PR X -5
H21M H 0.0834 0.1756 0.0423 0.205 Uiso 0.20 1 calc PR X -5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14A Zn1A O16A 122.1(8) . .
O14A Zn1A O6A 118.9(9) . .
O16A Zn1A O6A 116.1(9) . .
O14A Zn1A O7A 104.1(8) . .
O16A Zn1A O7A 100.5(9) . .
O6A Zn1A O7A 80.9(9) . .
O14A Zn1A O17A 87.0(8) . .
O16A Zn1A O17A 80.1(8) . .
O6A Zn1A O17A 86.1(8) . .
O7A Zn1A O17A 165.9(8) . .
O7A Zn2A O8A 95.3(8) . .
O7A Zn2A N4A 154.0(10) . .
O8A Zn2A N4A 90.4(9) . .
O7A Zn2A O10A 103.8(11) . .
O8A Zn2A O10A 94.4(9) . .
N4A Zn2A O10A 101.1(12) . .
O7A Zn2A N3A 89.4(10) . .
O8A Zn2A N3A 164.8(9) . .
N4A Zn2A N3A 79.3(10) . .
O10A Zn2A N3A 98.5(10) . .
O16A Zn3A O9A 119.0(9) . .
O16A Zn3A O4A 118.4(9) . .
O9A Zn3A O4A 121.8(9) . .
O16A Zn3A O3A 102.0(8) . .
O9A Zn3A O3A 96.4(8) . .
O4A Zn3A O3A 80.6(8) . .
O16A Zn3A O8A 97.7(8) . .
O9A Zn3A O8A 78.2(8) . .
O4A Zn3A O8A 85.6(8) . .
O3A Zn3A O8A 159.6(8) . .
O3A Zn4A O2A 96.7(8) . .
O3A Zn4A N1A 154.5(9) . .
O2A Zn4A N1A 90.0(9) . .
O3A Zn4A O5A 99.8(8) . .
O2A Zn4A O5A 92.2(8) . .
N1A Zn4A O5A 104.5(9) . .
O3A Zn4A N2A 89.2(9) . .
O2A Zn4A N2A 164.1(9) . .
N1A Zn4A N2A 78.6(10) . .
O5A Zn4A N2A 101.4(9) . .
O9A Zn5A O1A 120.1(9) . .
O9A Zn5A O11A 117.8(9) . .
O1A Zn5A O11A 119.6(9) . .
O9A Zn5A O12A 103.3(8) . .
O1A Zn5A O12A 100.6(8) . .
O11A Zn5A O12A 81.3(8) . .
O9A Zn5A O2A 92.0(8) . .
O1A Zn5A O2A 78.6(8) . .
O11A Zn5A O2A 83.8(8) . .
O12A Zn5A O2A 162.4(7) . .
O12A Zn6A O13A 96.2(8) . .
O12A Zn6A O15A 104.0(10) . .
O13A Zn6A O15A 95.2(9) . .
O12A Zn6A N6A 152.3(10) . .
O13A Zn6A N6A 90.4(9) . .
O15A Zn6A N6A 102.2(11) . .
O12A Zn6A N5A 89.7(9) . .
O13A Zn6A N5A 165.0(9) . .
O15A Zn6A N5A 96.8(10) . .
N6A Zn6A N5A 78.2(10) . .
O1A Zn7A O21A 109.1(9) . .
O1A Zn7A O14A 118.3(8) . .
O21A Zn7A O14A 132.2(9) . .
O1A Zn7A O20A 105.0(8) . .
O21A Zn7A O20A 79.5(8) . .
O14A Zn7A O20A 93.9(8) . .
O1A Zn7A O13A 99.7(8) . .
O21A Zn7A O13A 86.9(8) . .
O14A Zn7A O13A 79.3(8) . .
O20A Zn7A O13A 154.6(8) . .
O20A Zn8A O18A 127.1(9) . .
O20A Zn8A O17A 94.8(8) . .
O18A Zn8A O17A 91.3(9) . .
O20A Zn8A O22A 108.5(9) . .
O18A Zn8A O22A 123.6(9) . .
O17A Zn8A O22A 93.2(9) . .
O20A Zn8A O19A 87.8(9) . .
O18A Zn8A O19A 85.4(10) . .
O17A Zn8A O19A 176.6(9) . .
O22A Zn8A O19A 88.0(10) . .
O13B Zn1B O12B 95.9(9) . .
O13B Zn1B N5B 152.1(10) . .
O12B Zn1B N5B 90.0(9) . .
O13B Zn1B O15B 102.2(9) . .
O12B Zn1B O15B 94.8(9) . .
N5B Zn1B O15B 104.5(10) . .
O13B Zn1B N6B 89.5(10) . .
O12B Zn1B N6B 164.4(9) . .
N5B Zn1B N6B 78.7(10) . .
O15B Zn1B N6B 98.3(10) . .
O1B Zn2B O14B 117.5(10) . .
O1B Zn2B O9B 120.4(9) . .
O14B Zn2B O9B 120.3(9) . .
O1B Zn2B O13B 103.0(8) . .
O14B Zn2B O13B 81.5(9) . .
O9B Zn2B O13B 98.8(9) . .
O1B Zn2B O8B 91.4(8) . .
O14B Zn2B O8B 85.4(10) . .
O9B Zn2B O8B 79.7(9) . .
O13B Zn2B O8B 163.8(8) . .
O6B Zn4B O21B 115.3(10) . .
O6B Zn4B O1B 123.5(9) . .
O21B Zn4B O1B 120.5(10) . .
O6B Zn4B O7B 80.0(9) . .
O21B Zn4B O7B 102.1(10) . .
O1B Zn4B O7B 96.3(9) . .
O6B Zn4B O2B 85.4(9) . .
O21B Zn4B O2B 98.3(9) . .
O1B Zn4B O2B 78.8(8) . .
O7B Zn4B O2B 158.6(9) . .
O5B Zn5B O2B 95.5(9) . .
O5B Zn5B O3B 103.0(12) . .
O2B Zn5B O3B 95.3(8) . .
O5B Zn5B N1B 103.9(13) . .
O2B Zn5B N1B 90.8(9) . .
O3B Zn5B N1B 151.7(11) . .
O5B Zn5B N2B 97.2(10) . .
O2B Zn5B N2B 165.4(9) . .
O3B Zn5B N2B 88.9(9) . .
N1B Zn5B N2B 79.2(11) . .
O11B Zn6B O21B 122.0(10) . .
O11B Zn6B O4B 120.3(10) . .
O21B Zn6B O4B 115.0(10) . .
O11B Zn6B O3B 103.5(8) . .
O21B Zn6B O3B 100.1(9) . .
O4B Zn6B O3B 81.5(9) . .
O11B Zn6B O20B 90.7(8) . .
O21B Zn6B O20B 79.1(9) . .
O4B Zn6B O20B 83.7(8) . .
O3B Zn6B O20B 163.2(8) . .
O17B Zn7B O19B 138.9(14) . .
O17B Zn7B O20B 96.1(9) . .
O19B Zn7B O20B 90.9(13) . .
O17B Zn7B N8B 149(3) . .
O19B Zn7B N8B 11(3) . .
O20B Zn7B N8B 92(2) . .
O17B Zn7B O22B 102.5(10) . .
O19B Zn7B O22B 117.6(15) . .
O20B Zn7B O22B 92.5(9) . .
N8B Zn7B O22B 107(3) . .
O17B Zn7B O18B 93.6(13) . .
O19B Zn7B O18B 80.3(17) . .
O20B Zn7B O18B 170.0(13) . .
N8B Zn7B O18B 78(2) . .
O22B Zn7B O18B 87.6(15) . .
O17B Zn7B N7B 85.7(17) . .
O19B Zn7B N7B 77(2) . .
O20B Zn7B N7B 162.2(19) . .
N8B Zn7B N7B 78(3) . .
O22B Zn7B N7B 104(2) . .
O18B Zn7B N7B 17.5(18) . .
O9B Zn8B O11B 119.9(9) . .
O9B Zn8B O16B 117.9(9) . .
O11B Zn8B O16B 121.5(8) . .
O9B Zn8B O17B 103.6(9) . .
O11B Zn8B O17B 94.8(9) . .
O16B Zn8B O17B 79.9(9) . .
O9B Zn8B O12B 96.6(8) . .
O11B Zn8B O12B 79.9(8) . .
O16B Zn8B O12B 85.6(8) . .
O17B Zn8B O12B 159.0(8) . .
O2A C1A C2A 118(2) . .
O2A C1A C6A 124(3) . .
C2A C1A C6A 118(3) . .
O1A C2A C3A 123(3) . .
O1A C2A C1A 115(3) . .
C3A C2A C1A 122(3) . .
C2A C3A C4A 119(3) . .
C5A C4A C3A 122(3) . .
C4A C5A C6A 120(3) . .
C5A C6A C1A 120(3) . .
C5A C6A C7A 116(3) . .
C1A C6A C7A 124(3) . .
N1A C7A C6A 127(3) . .
C9A C8A C13A 120(3) . .
C9A C8A N1A 124(3) . .
C13A C8A N1A 116(3) . .
C8A C9A C10A 120(3) . .
C11A C10A C9A 121(3) . .
C11A C10A C14A 120(3) . .
C9A C10A C14A 119(3) . .
C12A C11A C10A 118(3) . .
C12A C11A C15A 120(3) . .
C10A C11A C15A 122(3) . .
C11A C12A C13A 121(3) . .
C8A C13A C12A 119(3) . .
C8A C13A N2A 117(3) . .
C12A C13A N2A 124(3) . .
N2A C16A C17A 126(3) . .
C18A C17A C22A 120(3) . .
C18A C17A C16A 116(3) . .
C22A C17A C16A 124(3) . .
C19A C18A C17A 121(3) . .
C20A C19A C18A 120(3) . .
C19A C20A C21A 121(3) . .
O4A C21A C20A 122(3) . .
O4A C21A C22A 118(3) . .
C20A C21A C22A 121(3) . .
O3A C22A C17A 126(3) . .
O3A C22A C21A 116(3) . .
C17A C22A C21A 118(3) . .
O7A C23A C28A 126(3) . .
O7A C23A C24A 116(3) . .
C28A C23A C24A 118(3) . .
O6A C24A C25A 121(3) . .
O6A C24A C23A 118(3) . .
C25A C24A C23A 120(3) . .
C26A C25A C24A 122(4) . .
C25A C26A C27A 119(4) . .
C26A C27A C28A 121(3) . .
C23A C28A C27A 119(3) . .
C23A C28A C29A 125(3) . .
C27A C28A C29A 116(3) . .
N3A C29A C28A 125(3) . .
C35A C30A C31A 120(3) . .
C35A C30A N3A 115(3) . .
C31A C30A N3A 125(3) . .
C32A C31A C30A 122(3) . .
C31A C32A C33A 119(3) . .
C31A C32A C36A 120(3) . .
C33A C32A C36A 121(3) . .
C34A C33A C32A 119(3) . .
C34A C33A C37A 120(3) . .
C32A C33A C37A 121(3) . .
C33A C34A C35A 121(3) . .
C30A C35A C34A 119(3) . .
C30A C35A N4A 117(3) . .
C34A C35A N4A 124(3) . .
N4A C38A C39A 126(3) . .
C40A C39A C44A 121(3) . .
C40A C39A C38A 116(3) . .
C44A C39A C38A 123(3) . .
C41A C40A C39A 121(3) . .
C40A C41A C42A 119(3) . .
C41A C42A C43A 121(3) . .
O9A C43A C42A 121(2) . .
O9A C43A C44A 117(2) . .
C42A C43A C44A 122(3) . .
O8A C44A C43A 118(2) . .
O8A C44A C39A 126(3) . .
C43A C44A C39A 116(3) . .
O11A C45A C46A 121(3) . .
O11A C45A C50A 118(3) . .
C46A C45A C50A 121(3) . .
C45A C46A C47A 121(3) . .
C48A C47A C46A 120(3) . .
C47A C48A C49A 121(3) . .
C48A C49A C50A 121(3) . .
C48A C49A C51A 115(3) . .
C50A C49A C51A 124(3) . .
O12A C50A C45A 118(2) . .
O12A C50A C49A 125(3) . .
C45A C50A C49A 117(3) . .
N5A C51A C49A 127(3) . .
C53A C52A C57A 120(3) . .
C53A C52A N5A 124(3) . .
C57A C52A N5A 115(3) . .
C52A C53A C54A 120(3) . .
C53A C54A C55A 120(3) . .
C53A C54A C58A 119(3) . .
C55A C54A C58A 121(3) . .
C56A C55A C54A 119(3) . .
C56A C55A C59A 119(3) . .
C54A C55A C59A 122(3) . .
C55A C56A C57A 122(3) . .
C56A C57A C52A 118(3) . .
C56A C57A N6A 125(3) . .
C52A C57A N6A 116(3) . .
N6A C60A C61A 126(3) . .
C66A C61A C62A 121(3) . .
C66A C61A C60A 124(3) . .
C62A C61A C60A 115(2) . .
C63A C62A C61A 121(3) . .
C62A C63A C64A 120(3) . .
C65A C64A C63A 121(3) . .
O14A C65A C64A 122(3) . .
O14A C65A C66A 118(2) . .
C64A C65A C66A 121(3) . .
O13A C66A C61A 126(2) . .
O13A C66A C65A 117(2) . .
C61A C66A C65A 117(2) . .
O17A C67A C72A 124(3) . .
O17A C67A C68A 117(2) . .
C72A C67A C68A 119(3) . .
O16A C68A C69A 123(3) . .
O16A C68A C67A 117(3) . .
C69A C68A C67A 120(3) . .
C68A C69A C70A 121(3) . .
C71A C70A C69A 120(3) . .
C70A C71A C72A 121(3) . .
C67A C72A C73A 124(3) . .
C67A C72A C71A 119(3) . .
C73A C72A C71A 117(3) . .
O18A C73A C72A 129(3) . .
O19A C74A C75A 129(3) . .
C80A C75A C76A 121(3) . .
C80A C75A C74A 121(3) . .
C76A C75A C74A 118(3) . .
C77A C76A C75A 121(3) . .
C76A C77A C78A 119(3) . .
C79A C78A C77A 122(3) . .
O21A C79A C78A 124(3) . .
O21A C79A C80A 116(3) . .
C78A C79A C80A 120(3) . .
O20A C80A C75A 126(3) . .
O20A C80A C79A 117(3) . .
C75A C80A C79A 118(3) . .
C7A N1A C8A 122(3) . .
C7A N1A Zn4A 125(2) . .
C8A N1A Zn4A 112(2) . .
C16A N2A C13A 123(3) . .
C16A N2A Zn4A 126(2) . .
C13A N2A Zn4A 111(2) . .
C29A N3A C30A 122(3) . .
C29A N3A Zn2A 126(2) . .
C30A N3A Zn2A 112(2) . .
C38A N4A C35A 120(3) . .
C38A N4A Zn2A 126(2) . .
C35A N4A Zn2A 113(2) . .
C51A N5A C52A 121(2) . .
C51A N5A Zn6A 125.6(19) . .
C52A N5A Zn6A 113(2) . .
C60A N6A C57A 120(3) . .
C60A N6A Zn6A 125.9(19) . .
C57A N6A Zn6A 114(2) . .
C2A O1A Zn5A 109.9(18) . .
C2A O1A Zn7A 128.5(18) . .
Zn5A O1A Zn7A 120.7(10) . .
C1A O2A Zn4A 127.5(17) . .
C1A O2A Zn5A 103.4(17) . .
Zn4A O2A Zn5A 123.4(9) . .
C22A O3A Zn4A 127.6(18) . .
C22A O3A Zn3A 111.4(17) . .
Zn4A O3A Zn3A 120.9(10) . .
C21A O4A Zn3A 112.5(18) . .
C82A O5A Zn4A 118.0(18) . .
C24A O6A Zn1A 112.9(19) . .
C23A O7A Zn2A 127.3(19) . .
C23A O7A Zn1A 110.3(19) . .
Zn2A O7A Zn1A 122.0(10) . .
C44A O8A Zn2A 125.9(17) . .
C44A O8A Zn3A 106.2(17) . .
Zn2A O8A Zn3A 123.0(9) . .
C43A O9A Zn5A 120.2(17) . .
C43A O9A Zn3A 110.1(16) . .
Zn5A O9A Zn3A 123.0(10) . .
C81A O10A Zn2A 120(3) . .
C45A O11A Zn5A 112.1(18) . .
C50A O12A Zn6A 127.9(17) . .
C50A O12A Zn5A 108.2(17) . .
Zn6A O12A Zn5A 122.6(10) . .
C66A O13A Zn6A 126.6(17) . .
C66A O13A Zn7A 106.4(17) . .
Zn6A O13A Zn7A 123.0(9) . .
C65A O14A Zn1A 120.1(18) . .
C65A O14A Zn7A 109.7(16) . .
Zn1A O14A Zn7A 122.9(10) . .
C83A O15A C83' 129(6) . .
C83A O15A Zn6A 113(4) . .
C83' O15A Zn6A 109(5) . .
C68A O16A Zn3A 126(2) . .
C68A O16A Zn1A 109.5(19) . .
Zn3A O16A Zn1A 120.1(10) . .
C67A O17A Zn8A 125.5(18) . .
C67A O17A Zn1A 106.2(18) . .
Zn8A O17A Zn1A 121.9(10) . .
C73A O18A Zn8A 126(2) . .
C74A O19A Zn8A 125(2) . .
C80A O20A Zn8A 129.1(19) . .
C80A O20A Zn7A 111.9(17) . .
Zn8A O20A Zn7A 118.5(10) . .
C79A O21A Zn7A 115.9(18) . .
C84A O22A Zn8A 115(2) . .
O2B C1B C2B 117(2) . .
O2B C1B C6B 126(3) . .
C2B C1B C6B 117(3) . .
O1B C2B C3B 121(3) . .
O1B C2B C1B 118(3) . .
C3B C2B C1B 121(3) . .
C2B C3B C4B 121(3) . .
C5B C4B C3B 118(3) . .
C4B C5B C6B 121(3) . .
C5B C6B C1B 121(3) . .
C5B C6B C7B 115(3) . .
C1B C6B C7B 124(3) . .
N1B C7B C6B 126(3) . .
C13B C8B C9B 119(3) . .
C13B C8B N1B 118(3) . .
C9B C8B N1B 123(3) . .
C10B C9B C8B 121(4) . .
C9B C10B C11B 120(3) . .
C9B C10B C14B 119(4) . .
C11B C10B C14B 121(3) . .
C12B C11B C10B 119(3) . .
C12B C11B C15B 120(4) . .
C10B C11B C15B 122(3) . .
C13B C12B C11B 122(3) . .
C12B C13B C8B 120(3) . .
C12B C13B N2B 125(3) . .
C8B C13B N2B 115(3) . .
N2B C16B C17B 126(3) . .
C22B C17B C18B 120(3) . .
C22B C17B C16B 124(3) . .
C18B C17B C16B 116(3) . .
C19B C18B C17B 121(3) . .
C18B C19B C20B 120(3) . .
C21B C20B C19B 121(3) . .
C20B C21B O4B 122(3) . .
C20B C21B C22B 122(3) . .
O4B C21B C22B 117(3) . .
O3B C22B C17B 126(3) . .
O3B C22B C21B 117(3) . .
C17B C22B C21B 117(3) . .
O7B C23B C28B 127(3) . .
O7B C23B C24B 117(3) . .
C28B C23B C24B 116(3) . .
O6B C24B C25B 122(3) . .
O6B C24B C23B 117(3) . .
C25B C24B C23B 122(3) . .
C24B C25B C26B 120(3) . .
C27B C26B C25B 120(3) . .
C26B C27B C28B 120(3) . .
C29B C28B C27B 110(4) . .
C29B C28B C23B 126(4) . .
C27B C28B C23B 122(3) . .
C29B C28B C29' 34(4) . .
C27B C28B C29' 112(4) . .
C23B C28B C29' 121(4) . .
C31B C30B C35B 121(5) . .
C31B C30B N3B 126(5) . .
C35B C30B N3B 113(5) . .
C32B C31B C30B 120(6) . .
C32B C31B C88B 49(3) . 1_545
C30B C31B C88B 122(5) . 1_545
C32B C31B C89B 95(4) . 1_545
C30B C31B C89B 93(4) . 1_545
C88B C31B C89B 47(2) 1_545 1_545
C92B C32B C88B 80(5) 1_545 1_545
C92B C32B C31B 111(6) 1_545 .
C88B C32B C31B 70(5) 1_545 .
C92B C32B C33B 32(4) 1_545 .
C88B C32B C33B 112(5) 1_545 .
C31B C32B C33B 120(6) . .
C92B C32B C36B 124(6) 1_545 .
C88B C32B C36B 91(5) 1_545 .
C31B C32B C36B 118(6) . .
C33B C32B C36B 121(5) . .
C92B C32B C87B 122(6) 1_545 1_545
C88B C32B C87B 55(3) 1_545 1_545
C31B C32B C87B 88(5) . 1_545
C33B C32B C87B 145(5) . 1_545
C36B C32B C87B 40(3) . 1_545
C92B C33B C34B 94(7) 1_545 .
C92B C33B C32B 56(7) 1_545 .
C34B C33B C32B 117(5) . .
C92B C33B C37B 115(9) 1_545 .
C34B C33B C37B 119(6) . .
C32B C33B C37B 124(6) . .
C33B C34B C35B 123(6) . .
C33B C34B C92B 27(3) . 1_545
C35B C34B C92B 107(5) . 1_545
N4B C35B C30B 116(5) . .
N4B C35B C34B 127(6) . .
C30B C35B C34B 117(5) . .
C91B C36B C87B 112(10) 1_545 1_545
C91B C36B C32B 168(10) 1_545 .
C87B C36B C32B 80(5) 1_545 .
C91B C36B C88B 152(10) 1_545 1_545
C87B C36B C88B 46(3) 1_545 1_545
C32B C36B C88B 37(3) . 1_545
C33B C37B C92B 21(3) . 1_545
C40B C39B C44B 122(3) . .
C40B C39B C38B 108(3) . .
C44B C39B C38B 129(4) . .
C40B C39B C38' 121(4) . .
C44B C39B C38' 117(4) . .
C38B C39B C38' 14(4) . .
C41B C40B C39B 120(3) . .
C40B C41B C42B 120(3) . .
C43B C42B C41B 120(3) . .
O9B C43B C42B 122(3) . .
O9B C43B C44B 117(3) . .
C42B C43B C44B 121(3) . .
O8B C44B C39B 126(3) . .
O8B C44B C43B 118(3) . .
C39B C44B C43B 117(3) . .
O12B C45B C46B 118(2) . .
O12B C45B C50B 126(3) . .
C46B C45B C50B 117(2) . .
O11B C46B C47B 121(3) . .
O11B C46B C45B 117(2) . .
C47B C46B C45B 122(3) . .
C46B C47B C48B 120(3) . .
C49B C48B C47B 120(3) . .
C48B C49B C50B 121(3) . .
C49B C50B C45B 121(3) . .
C49B C50B C51B 115(3) . .
C45B C50B C51B 124(3) . .
N5B C51B C50B 127(3) . .
C53B C52B C57B 119.3(13) . .
C53B C52B N5B 123.6(18) . .
C57B C52B N5B 117.1(16) . .
C52B C53B C54B 121.8(18) . .
C53B C54B C55B 118.7(14) . .
C53B C54B C58B 120.2(18) . .
C55B C54B C58B 121.0(14) . .
C56B C55B C54B 118.7(12) . .
C56B C55B C59B 120.8(19) . .
C54B C55B C59B 120.4(15) . .
C57B C56B C55B 121.8(19) . .
C56B C57B C52B 119.4(17) . .
C56B C57B N6B 126(2) . .
C52B C57B N6B 114.4(17) . .
N6B C60B C61B 125(3) . .
C66B C61B C60B 125(3) . .
C66B C61B C62B 119(3) . .
C60B C61B C62B 115(3) . .
C63B C62B C61B 120(4) . .
C62B C63B C64B 121(4) . .
C63B C64B C65B 122(3) . .
O14B C65B C64B 123(3) . .
O14B C65B C66B 119(3) . .
C64B C65B C66B 119(3) . .
O13B C66B C61B 125(3) . .
O13B C66B C65B 116(3) . .
C61B C66B C65B 119(3) . .
O17B C67B C72B 125(3) . .
O17B C67B C68B 117(3) . .
C72B C67B C68B 118(3) . .
O16B C68B C69B 121(3) . .
O16B C68B C67B 118(3) . .
C69B C68B C67B 121(3) . .
C68B C69B C70B 120(3) . .
C71B C70B C69B 120(3) . .
C70B C71B C72B 121(3) . .
C73' C72B C67B 131(5) . .
C73' C72B C71B 106(4) . .
C67B C72B C71B 120(3) . .
C73' C72B C73B 25(3) . .
C67B C72B C73B 123(4) . .
C71B C72B C73B 116(3) . .
O19B C74B C75B 126(4) . .
O19B C74B N8B 15(4) . .
C75B C74B N8B 126(5) . .
C74B C75B C80B 125(3) . .
C74B C75B C76B 115(3) . .
C80B C75B C76B 120(3) . .
C77B C76B C75B 122(3) . .
C76B C77B C78B 119(4) . .
C79B C78B C77B 121(4) . .
O21B C79B C78B 123(3) . .
O21B C79B C80B 116(3) . .
C78B C79B C80B 121(3) . .
O20B C80B C75B 125(3) . .
O20B C80B C79B 118(3) . .
C75B C80B C79B 117(3) . .
N8B C85B C86B 123(4) . .
N8B C85B C90B 117(4) . .
C86B C85B C90B 119.3(15) . .
N8B C85B O19B 14(4) . .
C86B C85B O19B 129(3) . .
C90B C85B O19B 112(2) . .
C85B C86B C87B 121.8(19) . .
C36B C87B C86B 141(4) 1_565 .
C36B C87B C88B 99(4) 1_565 .
C86B C87B C88B 118.8(15) . .
C36B C87B C91B 24(4) 1_565 .
C86B C87B C91B 120.2(19) . .
C88B C87B C91B 121.0(16) . .
C36B C87B C32B 61(4) 1_565 1_565
C86B C87B C32B 148(4) . 1_565
C88B C87B C32B 43(3) . 1_565
C91B C87B C32B 84(3) . 1_565
C32B C88B C89B 140(6) 1_565 .
C32B C88B C87B 82(4) 1_565 .
C89B C88B C87B 118.8(14) . .
C32B C88B C31B 61(4) 1_565 1_565
C89B C88B C31B 81(4) . 1_565
C87B C88B C31B 97(4) . 1_565
C32B C88B C92B 50(4) 1_565 .
C89B C88B C92B 121(2) . .
C87B C88B C92B 120.3(17) . .
C31B C88B C92B 89(5) 1_565 .
C32B C88B C36B 52(4) 1_565 1_565
C89B C88B C36B 152(3) . 1_565
C87B C88B C36B 35(2) . 1_565
C31B C88B C36B 93(4) 1_565 1_565
C92B C88B C36B 86(3) . 1_565
C90B C89B C88B 122(2) . .
C90B C89B C31B 114(4) . 1_565
C88B C89B C31B 52(3) . 1_565
C89B C90B C85B 119.4(18) . .
C89B C90B O18B 122(4) . .
C85B C90B O18B 111(3) . .
C89B C90B N7B 127(3) . .
C85B C90B N7B 114(3) . .
O18B C90B N7B 26(3) . .
C36B C91B C87B 44(8) 1_565 .
C33B C92B C32B 92(9) 1_565 1_565
C33B C92B C88B 142(9) 1_565 .
C32B C92B C88B 50(4) 1_565 .
C33B C92B C34B 59(6) 1_565 1_565
C32B C92B C34B 117(7) 1_565 1_565
C88B C92B C34B 132(4) . 1_565
C33B C92B C37B 44(6) 1_565 1_565
C32B C92B C37B 109(5) 1_565 1_565
C88B C92B C37B 139(4) . 1_565
C34B C92B C37B 88(3) 1_565 1_565
C7B N1B C8B 122(3) . .
C7B N1B Zn5B 126(2) . .
C8B N1B Zn5B 112(2) . .
C16B N2B C13B 120(3) . .
C16B N2B Zn5B 127(2) . .
C13B N2B Zn5B 112(2) . .
C51B N5B C52B 120(2) . .
C51B N5B Zn1B 126(2) . .
C52B N5B Zn1B 113.5(15) . .
C60B N6B C57B 121(3) . .
C60B N6B Zn1B 126(2) . .
C57B N6B Zn1B 113.3(17) . .
C2B O1B Zn2B 121.7(18) . .
C2B O1B Zn4B 109.6(17) . .
Zn2B O1B Zn4B 122.8(11) . .
C1B O2B Zn5B 126.5(17) . .
C1B O2B Zn4B 105.1(17) . .
Zn5B O2B Zn4B 121.8(10) . .
C22B O3B Zn5B 127.6(18) . .
C22B O3B Zn6B 109.7(17) . .
Zn5B O3B Zn6B 122.0(10) . .
C21B O4B Zn6B 112.0(19) . .
C83" O5B C83B 51(6) . .
C83" O5B Zn5B 134(5) . .
C83B O5B Zn5B 113(4) . .
C24B O6B Zn4B 114.1(18) . .
C23B O7B Zn3' 128(2) . .
C23B O7B Zn3B 129(2) . .
Zn3' O7B Zn3B 12.7(6) . .
C23B O7B Zn4B 111(2) . .
Zn3' O7B Zn4B 119.5(12) . .
Zn3B O7B Zn4B 119.3(12) . .
C44B O8B Zn3B 130(2) . .
C44B O8B Zn3' 123(2) . .
Zn3B O8B Zn3' 12.7(6) . .
C44B O8B Zn2B 104.5(19) . .
Zn3B O8B Zn2B 118.1(13) . .
Zn3' O8B Zn2B 129.3(14) . .
C43B O9B Zn8B 125(2) . .
C43B O9B Zn2B 109.1(19) . .
Zn8B O9B Zn2B 121.9(10) . .
C46B O11B Zn6B 120.2(17) . .
C46B O11B Zn8B 109.3(17) . .
Zn6B O11B Zn8B 123.2(10) . .
C45B O12B Zn1B 126.8(18) . .
C45B O12B Zn8B 105.3(17) . .
Zn1B O12B Zn8B 123.2(9) . .
C66B O13B Zn1B 127(2) . .
C66B O13B Zn2B 110(2) . .
Zn1B O13B Zn2B 122.5(10) . .
C65B O14B Zn2B 113.3(19) . .
C81B O15B Zn1B 120(2) . .
C68B O16B Zn8B 113.3(19) . .
C67B O17B Zn7B 129(2) . .
C67B O17B Zn8B 110.9(19) . .
Zn7B O17B Zn8B 120.6(11) . .
C82B O10B Zn3B 118(5) . .
C29B N3B C30B 117(5) . .
C29B N3B Zn3B 126(4) . .
C30B N3B Zn3B 117(3) . .
C35B N4B C38B 117(5) . .
C35B N4B Zn3B 116(4) . .
C38B N4B Zn3B 127(4) . .
C28B C29B N3B 122(5) . .
N4B C38B C39B 119(5) . .
O8B Zn3B O7B 95.2(10) . .
O8B Zn3B O10B 96.0(18) . .
O7B Zn3B O10B 105.9(17) . .
O8B Zn3B N3B 151.9(16) . .
O7B Zn3B N3B 84.3(13) . .
O10B Zn3B N3B 111(2) . .
O8B Zn3B N4B 87.9(16) . .
O7B Zn3B N4B 130.3(18) . .
O10B Zn3B N4B 123(2) . .
N3B Zn3B N4B 71.7(18) . .
O18B C73B C72B 128(5) . .
C73B O18B C90B 105(4) . .
C73B O18B Zn7B 120(4) . .
C90B O18B Zn7B 114(3) . .
C74B O19B C85B 119(4) . .
C74B O19B Zn7B 126(3) . .
C85B O19B Zn7B 111(3) . .
O24B Zn3' O7B 160(3) . .
O24B Zn3' O8B 98(2) . .
O7B Zn3' O8B 96.0(11) . .
O24B Zn3' O10' 104(3) . .
O7B Zn3' O10' 91.5(18) . .
O8B Zn3' O10' 87.4(18) . .
O24B Zn3' O23B 86(3) . .
O7B Zn3' O23B 89.1(16) . .
O8B Zn3' O23B 153.1(18) . .
O10' Zn3' O23B 66(2) . .
C72B C73' N7B 111(6) . .
C90B N7B C73' 116(5) . .
C90B N7B Zn7B 111(4) . .
C73' N7B Zn7B 133(5) . .
C85B N8B C74B 123(7) . .
C85B N8B Zn7B 115(4) . .
C74B N8B Zn7B 119(6) . .
O23B C29' C28B 121(7) . .
C82' O10' Zn3' 118(4) . .
O24B C38' C39B 132(7) . .
C29' O23B Zn3' 121(5) . .
C38' O24B Zn3' 119(6) . .
C80B O20B Zn7B 127.1(19) . .
C80B O20B Zn6B 104.6(18) . .
Zn7B O20B Zn6B 122.0(10) . .
C79B O21B Zn6B 110(2) . .
C79B O21B Zn4B 127(2) . .
Zn6B O21B Zn4B 119.1(11) . .
C84B O22B Zn7B 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A O14A 1.973(19) .
Zn1A O16A 1.99(2) .
Zn1A O6A 1.99(2) .
Zn1A O7A 2.09(2) .
Zn1A O17A 2.15(2) .
Zn2A O7A 2.01(2) .
Zn2A O8A 2.04(2) .
Zn2A N4A 2.05(3) .
Zn2A O10A 2.06(3) .
Zn2A N3A 2.10(3) .
Zn3A O16A 1.97(2) .
Zn3A O9A 2.002(19) .
Zn3A O4A 2.00(2) .
Zn3A O3A 2.09(2) .
Zn3A O8A 2.180(19) .
Zn4A O3A 1.993(19) .
Zn4A O2A 2.01(2) .
Zn4A N1A 2.07(2) .
Zn4A O5A 2.08(2) .
Zn4A N2A 2.11(3) .
Zn5A O9A 1.96(2) .
Zn5A O1A 1.97(2) .
Zn5A O11A 1.98(2) .
Zn5A O12A 2.121(19) .
Zn5A O2A 2.166(19) .
Zn6A O12A 2.02(2) .
Zn6A O13A 2.021(19) .
Zn6A O15A 2.08(3) .
Zn6A N6A 2.08(2) .
Zn6A N5A 2.11(2) .
Zn7A O1A 1.97(2) .
Zn7A O21A 1.99(2) .
Zn7A O14A 2.01(2) .
Zn7A O20A 2.11(2) .
Zn7A O13A 2.156(19) .
Zn8A O20A 1.976(19) .
Zn8A O18A 2.00(2) .
Zn8A O17A 2.01(2) .
Zn8A O22A 2.03(2) .
Zn8A O19A 2.11(3) .
Zn1B O13B 1.99(2) .
Zn1B O12B 2.03(2) .
Zn1B N5B 2.07(3) .
Zn1B O15B 2.07(2) .
Zn1B N6B 2.10(3) .
Zn2B O1B 1.97(2) .
Zn2B O14B 1.98(2) .
Zn2B O9B 1.99(2) .
Zn2B O13B 2.10(2) .
Zn2B O8B 2.18(2) .
Zn4B O6B 1.98(2) .
Zn4B O21B 1.98(2) .
Zn4B O1B 1.98(2) .
Zn4B O7B 2.10(2) .
Zn4B O2B 2.180(19) .
Zn5B O5B 2.00(3) .
Zn5B O2B 2.01(2) .
Zn5B O3B 2.02(2) .
Zn5B N1B 2.07(3) .
Zn5B N2B 2.09(2) .
Zn6B O11B 1.96(2) .
Zn6B O21B 1.97(2) .
Zn6B O4B 1.99(2) .
Zn6B O3B 2.086(19) .
Zn6B O20B 2.18(2) .
Zn7B O17B 1.98(2) .
Zn7B O19B 1.99(4) .
Zn7B O20B 2.01(2) .
Zn7B N8B 2.03(9) .
Zn7B O22B 2.05(2) .
Zn7B O18B 2.07(4) .
Zn7B N7B 2.12(6) .
Zn8B O9B 1.95(2) .
Zn8B O11B 1.999(19) .
Zn8B O16B 2.00(2) .
Zn8B O17B 2.12(2) .
Zn8B O12B 2.15(2) .
C1A O2A 1.33(4) .
C1A C2A 1.42(4) .
C1A C6A 1.42(4) .
C2A O1A 1.37(3) .
C2A C3A 1.38(4) .
C3A C4A 1.41(4) .
C4A C5A 1.36(5) .
C5A C6A 1.41(5) .
C6A C7A 1.46(4) .
C7A N1A 1.27(4) .
C8A C9A 1.39(4) .
C8A C13A 1.39(5) .
C8A N1A 1.42(4) .
C9A C10A 1.40(5) .
C10A C11A 1.40(5) .
C10A C14A 1.54(4) .
C11A C12A 1.39(4) .
C11A C15A 1.52(4) .
C12A C13A 1.41(4) .
C13A N2A 1.42(4) .
C16A N2A 1.27(4) .
C16A C17A 1.43(4) .
C17A C18A 1.40(5) .
C17A C22A 1.42(4) .
C18A C19A 1.39(5) .
C19A C20A 1.38(5) .
C20A C21A 1.39(5) .
C21A O4A 1.36(4) .
C21A C22A 1.43(4) .
C22A O3A 1.33(4) .
C23A O7A 1.34(4) .
C23A C28A 1.40(5) .
C23A C24A 1.43(5) .
C24A O6A 1.33(4) .
C24A C25A 1.39(5) .
C25A C26A 1.36(6) .
C26A C27A 1.40(6) .
C27A C28A 1.42(5) .
C28A C29A 1.46(5) .
C29A N3A 1.29(5) .
C30A C35A 1.39(5) .
C30A C31A 1.40(4) .
C30A N3A 1.43(4) .
C31A C32A 1.38(5) .
C32A C33A 1.42(5) .
C32A C36A 1.52(5) .
C33A C34A 1.38(5) .
C33A C37A 1.52(5) .
C34A C35A 1.40(4) .
C35A N4A 1.42(4) .
C38A N4A 1.27(4) .
C38A C39A 1.45(4) .
C39A C40A 1.41(4) .
C39A C44A 1.44(4) .
C40A C41A 1.37(4) .
C41A C42A 1.39(4) .
C42A C43A 1.40(4) .
C43A O9A 1.36(3) .
C43A C44A 1.41(4) .
C44A O8A 1.32(3) .
C45A O11A 1.35(3) .
C45A C46A 1.40(4) .
C45A C50A 1.42(4) .
C46A C47A 1.40(4) .
C47A C48A 1.38(5) .
C48A C49A 1.41(4) .
C49A C50A 1.43(4) .
C49A C51A 1.44(4) .
C50A O12A 1.33(4) .
C51A N5A 1.29(4) .
C52A C53A 1.39(4) .
C52A C57A 1.41(4) .
C52A N5A 1.42(4) .
C53A C54A 1.39(5) .
C54A C55A 1.41(5) .
C54A C58A 1.52(4) .
C55A C56A 1.39(4) .
C55A C59A 1.52(5) .
C56A C57A 1.39(4) .
C57A N6A 1.42(4) .
C60A N6A 1.29(4) .
C60A C61A 1.45(4) .
C61A C66A 1.42(4) .
C61A C62A 1.42(4) .
C62A C63A 1.36(4) .
C63A C64A 1.41(4) .
C64A C65A 1.38(4) .
C65A O14A 1.35(3) .
C65A C66A 1.43(4) .
C66A O13A 1.34(3) .
C67A O17A 1.33(4) .
C67A C72A 1.42(4) .
C67A C68A 1.44(5) .
C68A O16A 1.36(3) .
C68A C69A 1.39(4) .
C69A C70A 1.40(4) .
C70A C71A 1.36(5) .
C71A C72A 1.44(5) .
C72A C73A 1.42(5) .
C73A O18A 1.23(4) .
C74A O19A 1.23(4) .
C74A C75A 1.44(4) .
C75A C80A 1.41(4) .
C75A C76A 1.42(5) .
C76A C77A 1.37(5) .
C77A C78A 1.42(5) .
C78A C79A 1.36(4) .
C79A O21A 1.32(4) .
C79A C80A 1.45(4) .
C80A O20A 1.32(4) .
C81A O10A 1.47(6) .
C82A O5A 1.44(4) .
C83A O15A 1.59(10) .
C83' O15A 1.64(15) .
C84A O22A 1.45(4) .
C1B O2B 1.33(4) .
C1B C2B 1.42(4) .
C1B C6B 1.42(4) .
C2B O1B 1.36(3) .
C2B C3B 1.38(5) .
C3B C4B 1.40(5) .
C4B C5B 1.38(4) .
C5B C6B 1.40(5) .
C6B C7B 1.45(4) .
C7B N1B 1.28(4) .
C8B C13B 1.38(5) .
C8B C9B 1.41(5) .
C8B N1B 1.43(4) .
C9B C10B 1.38(5) .
C10B C11B 1.40(6) .
C10B C14B 1.50(6) .
C11B C12B 1.39(5) .
C11B C15B 1.52(5) .
C12B C13B 1.37(4) .
C13B N2B 1.43(4) .
C16B N2B 1.28(4) .
C16B C17B 1.45(4) .
C17B C22B 1.41(4) .
C17B C18B 1.43(5) .
C18B C19B 1.36(5) .
C19B C20B 1.40(5) .
C20B C21B 1.36(5) .
C21B O4B 1.37(4) .
C21B C22B 1.43(4) .
C22B O3B 1.34(4) .
C23B O7B 1.30(4) .
C23B C28B 1.41(5) .
C23B C24B 1.42(4) .
C24B O6B 1.35(4) .
C24B C25B 1.39(5) .
C25B C26B 1.40(5) .
C26B C27B 1.36(5) .
C27B C28B 1.41(5) .
C28B C29B 1.34(7) .
C28B C29' 1.61(9) .
C30B C31B 1.39(8) .
C30B C35B 1.40(8) .
C30B N3B 1.41(6) .
C31B C32B 1.39(8) .
C31B C88B 1.48(8) 1_545
C31B C89B 1.87(8) 1_545
C32B C92B 1.17(8) 1_545
C32B C88B 1.18(8) 1_545
C32B C33B 1.41(10) .
C32B C36B 1.53(9) .
C32B C87B 1.72(8) 1_545
C33B C92B 0.75(8) 1_545
C33B C34B 1.40(8) .
C33B C37B 1.49(8) .
C34B C35B 1.40(7) .
C34B C92B 1.63(8) 1_545
C35B N4B 1.40(8) .
C36B C91B 0.64(7) 1_545
C36B C87B 1.12(8) 1_545
C36B C88B 1.95(7) 1_545
C37B C92B 1.93(7) 1_545
C39B C40B 1.38(5) .
C39B C44B 1.41(4) .
C39B C38B 1.46(5) .
C39B C38' 1.50(5) .
C40B C41B 1.36(6) .
C41B C42B 1.43(4) .
C42B C43B 1.37(4) .
C43B O9B 1.36(3) .
C43B C44B 1.43(5) .
C44B O8B 1.33(4) .
C45B O12B 1.34(3) .
C45B C46B 1.41(4) .
C45B C50B 1.42(4) .
C46B O11B 1.37(3) .
C46B C47B 1.39(4) .
C47B C48B 1.41(4) .
C48B C49B 1.36(4) .
C49B C50B 1.41(4) .
C50B C51B 1.44(4) .
C51B N5B 1.29(4) .
C52B C53B 1.39(2) .
C52B C57B 1.40(3) .
C52B N5B 1.42(3) .
C53B C54B 1.390(17) .
C54B C55B 1.42(3) .
C54B C58B 1.49(3) .
C55B C56B 1.39(2) .
C55B C59B 1.51(2) .
C56B C57B 1.39(2) .
C57B N6B 1.44(3) .
C60B N6B 1.30(4) .
C60B C61B 1.43(5) .
C61B C66B 1.42(5) .
C61B C62B 1.44(5) .
C62B C63B 1.37(6) .
C63B C64B 1.37(6) .
C64B C65B 1.40(5) .
C65B O14B 1.32(4) .
C65B C66B 1.43(5) .
C66B O13B 1.35(4) .
C67B O17B 1.33(4) .
C67B C72B 1.40(5) .
C67B C68B 1.41(5) .
C68B O16B 1.36(4) .
C68B C69B 1.38(5) .
C69B C70B 1.42(5) .
C70B C71B 1.34(6) .
C71B C72B 1.42(5) .
C72B C73' 1.35(7) .
C72B C73B 1.50(6) .
C74B O19B 1.36(4) .
C74B C75B 1.38(5) .
C74B N8B 1.42(5) .
C75B C80B 1.42(4) .
C75B C76B 1.42(5) .
C76B C77B 1.37(6) .
C77B C78B 1.41(5) .
C78B C79B 1.39(5) .
C79B O21B 1.36(4) .
C79B C80B 1.44(5) .
C80B O20B 1.31(4) .
C81B O15B 1.45(5) .
C83B O5B 1.64(10) .
C83" O5B 1.38(3) .
C84B O22B 1.43(4) .
C85B N8B 1.39(9) .
C85B C86B 1.39(2) .
C85B C90B 1.40(3) .
C85B O19B 1.51(5) .
C86B C87B 1.390(18) .
C87B C36B 1.12(8) 1_565
C87B C88B 1.42(3) .
C87B C91B 1.49(3) .
C87B C32B 1.72(8) 1_565
C88B C32B 1.18(8) 1_565
C88B C89B 1.39(2) .
C88B C31B 1.48(8) 1_565
C88B C92B 1.51(2) .
C88B C36B 1.95(7) 1_565
C89B C90B 1.39(2) .
C89B C31B 1.87(8) 1_565
C90B O18B 1.42(6) .
C90B N7B 1.42(7) .
C91B C36B 0.64(7) 1_565
C92B C33B 0.75(8) 1_565
C92B C32B 1.17(8) 1_565
C92B C34B 1.63(8) 1_565
C92B C37B 1.93(7) 1_565
O7B Zn3' 2.00(3) .
O7B Zn3B 2.04(2) .
O8B Zn3B 2.01(3) .
O8B Zn3' 2.02(3) .
O10B C82B 1.45(10) .
O10B Zn3B 2.10(6) .
N3B C29B 1.41(5) .
N3B Zn3B 2.19(5) .
N4B C38B 1.41(5) .
N4B Zn3B 2.20(6) .
C73B O18B 1.37(5) .
Zn3' O24B 1.74(8) .
Zn3' O10' 2.08(6) .
Zn3' O23B 2.18(6) .
C73' N7B 1.44(5) .
C29' O23B 1.40(5) .
O10' C82' 1.47(9) .
C38' O24B 1.39(5) .
O1S C1S 1.41(2) .
O2S C2S 1.40(2) .
O3S C3S 1.40(2) .
O4S C4S 1.40(2) .
O5S C5S 1.40(2) .
O6S C6S 1.40(3) .
O7S C7S 1.40(3) .
O8S C8S 1.40(3) .
O9S C9S 1.40(3) .
O9* C9* 1.40(3) .
O10S C10S 1.40(3) .
O11S C11S 1.40(3) .
O12S C12S 1.40(3) .
O12* C12* 1.40(3) .
O13S C13S 1.40(3) .
O13* C13* 1.40(3) .
O14S C14S 1.40(3) .
O15S C15S 1.40(3) .
O16S C16S 1.40(3) .
O16* C16* 1.40(3) .
O17S C17S 1.40(3) .
O17* C17* 1.40(3) .
O18S C18S 1.40(3) .
O18* C18* 1.40(3) .
O18" C18" 1.40(3) .
O19S C19S 1.40(3) .
O20S C20S 1.40(3) .
O20" C20" 1.39(6) .
O20* C20* 1.40(3) .
O21S C21S 1.40(3) .
O21* C21* 1.43(8) .
O21" C21" 1.40(3) .
