#------------------------------------------------------------------------------
#$Date: 2016-12-14 06:10:25 +0200 (Wed, 14 Dec 2016) $
#$Revision: 189113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227267.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_7227267
loop_
_publ_author_name
'Escudero, Eduardo Carmelo'
'Bauza, Antonio'
'Hernández-Eguía, Laura P'
'Würthner, Frank'
'Ballester, Pablo'
'Frontera, Antonio'
_publ_section_title
;
 Solid-state Inclusion of C60 and C70 in a Co-polymer Induced by
 Metal-Ligand Coordination of a Zn-Porphyrin Cage with a bis-pyridyl
 Perylene Derivative
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C6CE02341J
_journal_year                    2016
_chemical_formula_sum            'C374 H324 N12 O12 Zn2'
_chemical_formula_weight         5309.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2016-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.835(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.330(4)
_cell_length_b                   37.315(6)
_cell_length_c                   32.612(5)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.18
_cell_volume                     28356(8)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_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 0.993
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            94531
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.227
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       Block
_exptl_crystal_F_000             11232
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         28317
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0714P)²+75.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15703
_reflns_number_total             28317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02341j2.cif
_cod_data_source_block           mo_LPH005PerC60_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        28356(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7227267
_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.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.993
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.62992(14) 0.23170(9) 0.26339(11) 0.0224(8) Uani 1 1 d . . . . .
C2A C 0.67562(15) 0.23431(9) 0.29439(11) 0.0276(8) Uani 1 1 d . . . . .
H2A H 0.7155 0.2322 0.2903 0.033 Uiso 1 1 calc R U . . .
C3A C 0.65100(15) 0.24033(10) 0.33057(12) 0.0288(8) Uani 1 1 d . . . . .
H3A H 0.6704 0.2442 0.3565 0.035 Uiso 1 1 calc R U . . .
C4A C 0.58977(14) 0.23973(9) 0.32218(11) 0.0239(8) Uani 1 1 d . . . . .
C5A C 0.54826(14) 0.24161(9) 0.35173(11) 0.0237(8) Uani 1 1 d . . . . .
C6A C 0.56885(14) 0.24694(9) 0.39543(11) 0.0244(8) Uani 1 1 d . . . . .
C7A C 0.55060(15) 0.27730(9) 0.41587(11) 0.0251(8) Uani 1 1 d . . . . .
H7A H 0.5246 0.2935 0.4024 0.030 Uiso 1 1 calc R U . . .
C8A C 0.57057(15) 0.28383(10) 0.45613(12) 0.0285(8) Uani 1 1 d . . . . .
C9A C 0.60999(15) 0.26086(10) 0.47578(12) 0.0318(9) Uani 1 1 d . . . . .
H9A H 0.6246 0.2658 0.5029 0.038 Uiso 1 1 calc R U . . .
C10A C 0.62753(15) 0.23075(10) 0.45537(12) 0.0316(9) Uani 1 1 d . . . . .
H10A H 0.6542 0.2148 0.4687 0.038 Uiso 1 1 calc R U . . .
C11A C 0.60684(15) 0.22344(10) 0.41566(12) 0.0292(8) Uani 1 1 d . . . . .
H11A H 0.6187 0.2023 0.4022 0.035 Uiso 1 1 calc R U . . .
C12A C 0.48846(14) 0.23814(9) 0.34331(11) 0.0232(8) Uani 1 1 d . . . . .
C13A C 0.44607(15) 0.23427(10) 0.37364(12) 0.0299(9) Uani 1 1 d . . . . .
H13A H 0.4527 0.2355 0.4026 0.036 Uiso 1 1 calc R U . . .
C14A C 0.39496(15) 0.22850(10) 0.35312(11) 0.0295(8) Uani 1 1 d . . . . .
H14A H 0.3592 0.2242 0.3650 0.035 Uiso 1 1 calc R U . . .
C15A C 0.40493(15) 0.23002(9) 0.31015(11) 0.0249(8) Uani 1 1 d . . . . .
C16A C 0.36197(14) 0.22682(9) 0.27835(11) 0.0232(8) Uani 1 1 d . . . . .
C17A C 0.30336(14) 0.21556(10) 0.29006(11) 0.0253(8) Uani 1 1 d . . . . .
C18A C 0.29136(15) 0.17892(10) 0.29329(11) 0.0278(8) Uani 1 1 d . . . . .
C19A C 0.23722(15) 0.16841(10) 0.30393(12) 0.0302(9) Uani 1 1 d . . . . .
H19A H 0.2290 0.1435 0.3058 0.036 Uiso 1 1 calc R U . . .
C20A C 0.19465(15) 0.19289(11) 0.31189(12) 0.0322(9) Uani 1 1 d . . . . .
C21A C 0.20684(15) 0.22890(11) 0.30818(12) 0.0324(9) Uani 1 1 d . . . . .
H21A H 0.1779 0.2460 0.3134 0.039 Uiso 1 1 calc R U . . .
C22A C 0.26069(15) 0.24084(10) 0.29696(12) 0.0284(8) Uani 1 1 d . . . . .
C23A C 0.33598(16) 0.15109(10) 0.28484(14) 0.0385(10) Uani 1 1 d . . . . .
H23A H 0.3657 0.1512 0.3071 0.058 Uiso 1 1 calc R U . . .
H23B H 0.3534 0.1566 0.2588 0.058 Uiso 1 1 calc R U . . .
H23C H 0.3179 0.1274 0.2831 0.058 Uiso 1 1 calc R U . . .
C24A C 0.13582(16) 0.18035(12) 0.32376(14) 0.0451(11) Uani 1 1 d . . . . .
H24A H 0.1072 0.1988 0.3163 0.068 Uiso 1 1 calc R U . . .
H24B H 0.1364 0.1761 0.3534 0.068 Uiso 1 1 calc R U . . .
H24C H 0.1259 0.1581 0.3092 0.068 Uiso 1 1 calc R U . . .
C25A C 0.27253(17) 0.28011(10) 0.29137(14) 0.0403(10) Uani 1 1 d . . . . .
H25A H 0.2825 0.2846 0.2630 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3046 0.2874 0.3101 0.060 Uiso 1 1 calc R U . . .
H25C H 0.2383 0.2940 0.2974 0.060 Uiso 1 1 calc R U . . .
C26A C 0.50062(16) 0.32959(10) 0.46512(12) 0.0311(9) Uani 1 1 d . . . . .
H26A H 0.4714 0.3114 0.4569 0.037 Uiso 1 1 calc R U . . .
H26B H 0.5066 0.3453 0.4413 0.037 Uiso 1 1 calc R U . . .
C27A C 0.48112(17) 0.35124(10) 0.50055(12) 0.0326(9) Uani 1 1 d . . . . .
H27A H 0.4800 0.3354 0.5249 0.039 Uiso 1 1 calc R U . . .
H27B H 0.4414 0.3595 0.4939 0.039 Uiso 1 1 calc R U . . .
C28A C 0.51807(17) 0.38368(9) 0.51188(12) 0.0321(9) Uani 1 1 d . . . . .
H28A H 0.5044 0.3943 0.5374 0.039 Uiso 1 1 calc R U . . .
H28B H 0.5581 0.3756 0.5176 0.039 Uiso 1 1 calc R U . . .
C29A C 0.51788(16) 0.41234(9) 0.47924(11) 0.0299(8) Uani 1 1 d . . . . .
H29A H 0.4777 0.4183 0.4707 0.036 Uiso 1 1 calc R U . . .
H29B H 0.5368 0.4030 0.4549 0.036 Uiso 1 1 calc R U . . .
C30A C 0.54871(16) 0.44625(9) 0.49424(11) 0.0300(8) Uani 1 1 d . . . . .
H30A H 0.5309 0.4550 0.5193 0.036 Uiso 1 1 calc R U . . .
H30B H 0.5893 0.4405 0.5016 0.036 Uiso 1 1 calc R U . . .
C31A C 0.54632(17) 0.47548(9) 0.46248(11) 0.0307(9) Uani 1 1 d . . . . .
H31A H 0.5644 0.4674 0.4372 0.037 Uiso 1 1 calc R U . . .
H31B H 0.5060 0.4822 0.4553 0.037 Uiso 1 1 calc R U . . .
C32A C 0.58519(15) 0.53479(9) 0.45596(11) 0.0248(8) Uani 1 1 d . . . . .
C33A C 0.61573(15) 0.56272(9) 0.47461(11) 0.0264(8) Uani 1 1 d . . . . .
H33A H 0.6291 0.5607 0.5025 0.032 Uiso 1 1 calc R U . . .
C34A C 0.62664(14) 0.59333(10) 0.45276(11) 0.0268(8) Uani 1 1 d . . . . .
H34A H 0.6480 0.6123 0.4655 0.032 Uiso 1 1 calc R U . . .
C35A C 0.60654(14) 0.59668(9) 0.41213(11) 0.0244(8) Uani 1 1 d . . . . .
H35A H 0.6140 0.6179 0.3973 0.029 Uiso 1 1 calc R U . . .
C36A C 0.57556(14) 0.56892(9) 0.39320(10) 0.0211(7) Uani 1 1 d . . . . .
C37A C 0.56522(14) 0.53774(9) 0.41529(11) 0.0235(8) Uani 1 1 d . . . . .
H37A H 0.5445 0.5185 0.4025 0.028 Uiso 1 1 calc R U . . .
C38A C 0.63116(14) 0.58183(8) 0.25958(11) 0.0201(7) Uani 1 1 d . . . . .
C39A C 0.67796(14) 0.57851(9) 0.29002(11) 0.0243(8) Uani 1 1 d . . . . .
H39A H 0.7177 0.5798 0.2852 0.029 Uiso 1 1 calc R U . . .
C40A C 0.65461(14) 0.57325(9) 0.32645(11) 0.0242(8) Uani 1 1 d . . . . .
H40A H 0.6749 0.5693 0.3520 0.029 Uiso 1 1 calc R U . . .
C41A C 0.59324(14) 0.57478(8) 0.31951(11) 0.0203(7) Uani 1 1 d . . . . .
C42A C 0.55310(14) 0.57221(8) 0.34987(10) 0.0203(7) Uani 1 1 d . . . . .
C43A C 0.49271(14) 0.57411(8) 0.34294(10) 0.0191(7) Uani 1 1 d . . . . .
C44A C 0.45183(14) 0.57395(9) 0.37473(11) 0.0242(8) Uani 1 1 d . . . . .
H44A H 0.4601 0.5708 0.4033 0.029 Uiso 1 1 calc R U . . .
C45A C 0.39957(15) 0.57906(9) 0.35597(11) 0.0243(8) Uani 1 1 d . . . . .
H45A H 0.3641 0.5806 0.3690 0.029 Uiso 1 1 calc R U . . .
C46A C 0.40746(14) 0.58179(8) 0.31276(11) 0.0196(7) Uani 1 1 d . . . . .
C47A C 0.36251(14) 0.58562(8) 0.28263(10) 0.0191(7) Uani 1 1 d . . . . .
C48A C 0.30440(14) 0.59476(10) 0.29723(11) 0.0250(8) Uani 1 1 d . . . . .
C49A C 0.26513(15) 0.56777(10) 0.30686(11) 0.0288(8) Uani 1 1 d . . . . .
C50A C 0.21291(16) 0.57762(12) 0.32196(13) 0.0385(10) Uani 1 1 d . . . . .
H50A H 0.1866 0.5594 0.3287 0.046 Uiso 1 1 calc R U . . .
C51A C 0.19793(16) 0.61305(12) 0.32749(13) 0.0390(10) Uani 1 1 d . . . . .
C52A C 0.23679(16) 0.63923(12) 0.31780(13) 0.0384(10) Uani 1 1 d . . . . .
H52A H 0.2270 0.6637 0.3216 0.046 Uiso 1 1 calc R U . . .
C53A C 0.28974(15) 0.63089(10) 0.30267(11) 0.0280(8) Uani 1 1 d . . . . .
C54A C 0.28065(16) 0.52899(10) 0.30118(13) 0.0377(10) Uani 1 1 d . . . . .
H54A H 0.3140 0.5230 0.3193 0.056 Uiso 1 1 calc R U . . .
H54B H 0.2899 0.5249 0.2726 0.056 Uiso 1 1 calc R U . . .
H54C H 0.2481 0.5138 0.3080 0.056 Uiso 1 1 calc R U . . .
C55A C 0.14019(18) 0.62303(15) 0.34368(16) 0.0649(16) Uani 1 1 d . . . . .
H55A H 0.1425 0.6220 0.3737 0.097 Uiso 1 1 calc R U . . .
H55B H 0.1109 0.6062 0.3329 0.097 Uiso 1 1 calc R U . . .
H55C H 0.1299 0.6474 0.3348 0.097 Uiso 1 1 calc R U . . .
C56A C 0.33078(16) 0.66055(10) 0.29295(13) 0.0345(9) Uani 1 1 d . . . . .
H56A H 0.3593 0.6634 0.3158 0.052 Uiso 1 1 calc R U . . .
H56B H 0.3095 0.6830 0.2888 0.052 Uiso 1 1 calc R U . . .
H56C H 0.3503 0.6546 0.2679 0.052 Uiso 1 1 calc R U . . .
C57A C 0.49584(15) 0.15338(9) 0.28489(12) 0.0277(8) Uani 1 1 d . . . . .
H57A H 0.4931 0.1663 0.3098 0.033 Uiso 1 1 calc R U . . .
C58A C 0.49533(15) 0.11658(9) 0.28611(11) 0.0273(8) Uani 1 1 d . . . . .
H58A H 0.4918 0.1041 0.3113 0.033 Uiso 1 1 calc R U . . .
C59A C 0.5000 0.09851(12) 0.2500 0.0222(11) Uani 1 2 d S T P . .
C60A C 0.55107(14) 0.04266(9) 0.26330(12) 0.0255(8) Uani 1 1 d . . . . .
C61A C 0.47979(14) 0.66303(9) 0.28095(11) 0.0241(8) Uani 1 1 d . . . . .
H61A H 0.4657 0.6501 0.3035 0.029 Uiso 1 1 calc R U . . .
C62A C 0.47815(14) 0.70009(9) 0.28226(11) 0.0238(8) Uani 1 1 d . . . . .
H62A H 0.4624 0.7122 0.3047 0.029 Uiso 1 1 calc R U . . .
C63A C 0.5000 0.71899(12) 0.2500 0.0223(11) Uani 1 2 d S T P . .
C64A C 0.53049(15) 0.77473(9) 0.28273(12) 0.0279(8) Uani 1 1 d . . . . .
C65A C 0.53052(14) 0.81401(9) 0.28139(11) 0.0236(8) Uani 1 1 d . . . . .
C66A C 0.55886(14) 0.83253(9) 0.31289(11) 0.0241(8) Uani 1 1 d . . . . .
H66A H 0.5761 0.8198 0.3356 0.029 Uiso 1 1 calc R U . . .
C67A C 0.56224(14) 0.86962(9) 0.31155(11) 0.0237(8) Uani 1 1 d . . . . .
C68A C 0.53752(14) 0.88919(8) 0.27903(11) 0.0208(7) Uani 1 1 d . . . . .
C69A C 0.5000 0.87029(12) 0.2500 0.0195(10) Uani 1 2 d S T P . .
C70A C 0.5000 0.83287(12) 0.2500 0.0203(10) Uani 1 2 d S T P . .
C71A C 0.63755(14) 0.87510(9) 0.36382(11) 0.0235(8) Uani 1 1 d . . . . .
C72A C 0.67792(15) 0.85692(9) 0.34272(11) 0.0266(8) Uani 1 1 d . . . . .
H72A H 0.6709 0.8511 0.3146 0.032 Uiso 1 1 calc R U . . .
C73A C 0.72937(15) 0.84711(10) 0.36327(12) 0.0296(8) Uani 1 1 d . . . . .
H73A H 0.7572 0.8345 0.3487 0.035 Uiso 1 1 calc R U . . .
C74A C 0.74125(15) 0.85518(9) 0.40422(11) 0.0262(8) Uani 1 1 d . . . . .
C75A C 0.69989(15) 0.87439(9) 0.42422(11) 0.0276(8) Uani 1 1 d . . . . .
H75A H 0.7072 0.8810 0.4521 0.033 Uiso 1 1 calc R U . . .
C76A C 0.64820(15) 0.88412(9) 0.40436(11) 0.0258(8) Uani 1 1 d . . . . .
H76A H 0.6203 0.8970 0.4187 0.031 Uiso 1 1 calc R U . . .
C77A C 0.79870(15) 0.84547(10) 0.42645(12) 0.0308(9) Uani 1 1 d . . . . .
C78A C 0.78855(18) 0.82853(13) 0.46807(13) 0.0478(12) Uani 1 1 d . . . . .
H78A H 0.7658 0.8066 0.4640 0.072 Uiso 1 1 calc R U . . .
H78B H 0.7678 0.8454 0.4849 0.072 Uiso 1 1 calc R U . . .
H78C H 0.8255 0.8227 0.4820 0.072 Uiso 1 1 calc R U . . .
C79A C 0.83411(18) 0.82004(13) 0.40185(14) 0.0475(11) Uani 1 1 d . . . . .
H79A H 0.8121 0.7981 0.3959 0.071 Uiso 1 1 calc R U . . .
H79B H 0.8696 0.8140 0.4177 0.071 Uiso 1 1 calc R U . . .
H79C H 0.8435 0.8315 0.3760 0.071 Uiso 1 1 calc R U . . .
C80A C 0.83333(17) 0.88036(12) 0.43322(15) 0.0474(11) Uani 1 1 d . . . . .
H80A H 0.8700 0.8749 0.4478 0.071 Uiso 1 1 calc R U . . .
H80B H 0.8115 0.8971 0.4496 0.071 Uiso 1 1 calc R U . . .
H80C H 0.8404 0.8912 0.4066 0.071 Uiso 1 1 calc R U . . .
C81A C 0.5000 0.94598(11) 0.2500 0.0171(10) Uani 1 2 d S T P . .
C82A C 0.59404(14) -0.05260(9) 0.28451(11) 0.0234(8) Uani 1 1 d . . . . .
C83A C 0.59637(14) -0.01535(9) 0.27963(11) 0.0247(8) Uani 1 1 d . . . . .
H83A H 0.6310 -0.0028 0.2866 0.030 Uiso 1 1 calc R U . . .
C84A C 0.54911(14) 0.00309(9) 0.26492(11) 0.0242(8) Uani 1 1 d . . . . .
C85A C 0.67475(14) -0.05357(9) 0.33134(11) 0.0231(8) Uani 1 1 d . . . . .
C86A C 0.73321(14) -0.05928(9) 0.33306(11) 0.0241(8) Uani 1 1 d . . . . .
H86A H 0.7503 -0.0734 0.3127 0.029 Uiso 1 1 calc R U . . .
C87A C 0.76686(15) -0.04409(10) 0.36491(11) 0.0279(8) Uani 1 1 d . . . . .
H87A H 0.8071 -0.0482 0.3662 0.033 Uiso 1 1 calc R U . . .
C88A C 0.74306(15) -0.02298(9) 0.39497(11) 0.0268(8) Uani 1 1 d . . . . .
C89A C 0.68355(15) -0.01901(10) 0.39267(12) 0.0299(8) Uani 1 1 d . . . . .
H89A H 0.6660 -0.0053 0.4131 0.036 Uiso 1 1 calc R U . . .
C90A C 0.64936(15) -0.03431(9) 0.36174(11) 0.0263(8) Uani 1 1 d . . . . .
H90A H 0.6088 -0.0317 0.3613 0.032 Uiso 1 1 calc R U . . .
C91A C 0.77930(17) -0.00460(10) 0.42947(12) 0.0340(9) Uani 1 1 d . . . . .
C92A C 0.76160(18) -0.01996(12) 0.47083(12) 0.0405(10) Uani 1 1 d . . . . .
H92A H 0.7673 -0.0460 0.4711 0.061 Uiso 1 1 calc R U . . .
H92B H 0.7211 -0.0146 0.4745 0.061 Uiso 1 1 calc R U . . .
H92C H 0.7852 -0.0091 0.4932 0.061 Uiso 1 1 calc R U . . .
C93A C 0.84317(16) -0.01050(12) 0.42486(13) 0.0414(11) Uani 1 1 d . . . . .
H93A H 0.8515 -0.0362 0.4256 0.062 Uiso 1 1 calc R U . . .
H93B H 0.8649 0.0014 0.4474 0.062 Uiso 1 1 calc R U . . .
H93C H 0.8543 -0.0005 0.3986 0.062 Uiso 1 1 calc R U . . .
C94A C 0.7673(2) 0.03585(11) 0.42846(14) 0.0498(12) Uani 1 1 d . . . . .
H94A H 0.7918 0.0478 0.4495 0.075 Uiso 1 1 calc R U . . .
H94B H 0.7269 0.0401 0.4338 0.075 Uiso 1 1 calc R U . . .
H94C H 0.7754 0.0454 0.4014 0.075 Uiso 1 1 calc R U . . .
C95A C 0.54549(14) 0.92762(9) 0.27214(11) 0.0217(7) Uani 1 1 d . . . . .
C96A C 0.5000 -0.01554(13) 0.2500 0.0235(11) Uani 1 2 d S T P . .
C1B C 0.3778(2) 0.43783(14) 0.2976(2) 0.0634(16) Uani 1 1 d . . . . .
C2B C 0.3910(2) 0.40592(17) 0.32097(17) 0.0641(15) Uani 1 1 d . . . . .
C3B C 0.3771(2) 0.37446(14) 0.2974(2) 0.0628(16) Uani 1 1 d . . . . .
C4B C 0.3532(2) 0.38593(17) 0.2567(2) 0.0720(17) Uani 1 1 d . . . . .
C5B C 0.3533(2) 0.42642(16) 0.2574(2) 0.0733(18) Uani 1 1 d . . . . .
C6B C 0.4134(2) 0.46815(14) 0.3003(2) 0.0700(17) Uani 1 1 d . . . . .
C7B C 0.4642(3) 0.46720(17) 0.32733(19) 0.0733(17) Uani 1 1 d . . . . .
C8B C 0.4772(3) 0.4376(2) 0.34976(18) 0.0804(19) Uani 1 1 d . . . . .
C9B C 0.4416(3) 0.40590(19) 0.34727(17) 0.0795(19) Uani 1 1 d . . . . .
C10B C 0.4768(3) 0.37473(18) 0.34977(16) 0.0744(17) Uani 1 1 d . . . . .
C11B C 0.4636(3) 0.34527(15) 0.32695(18) 0.0673(16) Uani 1 1 d . . . . .
C12B C 0.4126(2) 0.34457(14) 0.2998(2) 0.0684(16) Uani 1 1 d . . . . .
C13B C 0.4253(2) 0.32557(12) 0.2637(2) 0.0599(15) Uani 1 1 d . . . . .
C14B C 0.4014(2) 0.33665(13) 0.2260(2) 0.0639(15) Uani 1 1 d . . . . .
C15B C 0.3658(2) 0.36766(17) 0.2226(2) 0.0786(19) Uani 1 1 d . . . . .
C16B C 0.3773(2) 0.38787(17) 0.18562(19) 0.0677(16) Uani 1 1 d . . . . .
C17B C 0.3776(2) 0.42459(17) 0.1861(2) 0.0709(17) Uani 1 1 d . . . . .
C18B C 0.3655(2) 0.44486(16) 0.2230(2) 0.0786(19) Uani 1 1 d . . . . .
C19B C 0.4013(2) 0.47583(13) 0.2265(2) 0.0666(16) Uani 1 1 d . . . . .
C20B C 0.4254(2) 0.48728(12) 0.2640(2) 0.0634(15) Uani 1 1 d . . . . .
C21B C 0.5380(3) 0.4250(2) 0.35405(17) 0.0750(17) Uani 1 1 d . . . . .
C22B C 0.5379(3) 0.38688(19) 0.35369(16) 0.0733(17) Uani 1 1 d . . . . .
C23B C 0.5102(3) 0.32542(13) 0.30593(19) 0.0680(16) Uani 1 1 d . . . . .
C24B C 0.4848(2) 0.31379(11) 0.26731(18) 0.0586(14) Uani 1 1 d . . . . .
C25B C 0.4366(3) 0.33674(14) 0.1905(2) 0.0726(17) Uani 1 1 d . . . . .
C26B C 0.4216(3) 0.36865(16) 0.16547(19) 0.0751(18) Uani 1 1 d . . . . .
C27B C 0.4853(2) 0.49893(10) 0.26748(19) 0.0632(15) Uani 1 1 d . . . . .
C28B C 0.5112(3) 0.48699(14) 0.3058(2) 0.0777(19) Uani 1 1 d . . . . .
C29B C 0.5782(3) 0.44382(16) 0.33470(19) 0.0748(18) Uani 1 1 d . . . . .
C30B C 0.4361(3) 0.47562(16) 0.1905(2) 0.0789(18) Uani 1 1 d . . . . .
C1S C 0.73929(17) 0.03834(12) 0.67224(14) 0.0430(11) Uani 1 1 d . . . . .
C2S C 0.77051(18) 0.01215(12) 0.65404(16) 0.0483(12) Uani 1 1 d . . . . .
H2S H 0.7761 -0.0102 0.6675 0.058 Uiso 1 1 calc R U . . .
C3S C 0.79407(19) 0.01762(11) 0.61638(15) 0.0483(12) Uani 1 1 d . . . . .
H3S H 0.8156 -0.0010 0.6047 0.058 Uiso 1 1 calc R U . . .
C4S C 0.78689(17) 0.04948(12) 0.59559(13) 0.0402(10) Uani 1 1 d . . . . .
C5S C 0.75560(18) 0.07604(12) 0.61407(15) 0.0465(11) Uani 1 1 d . . . . .
H5S H 0.7500 0.0985 0.6007 0.056 Uiso 1 1 calc R U . . .
C6S C 0.73273(18) 0.07035(12) 0.65131(15) 0.0482(11) Uani 1 1 d . . . . .
H6S H 0.7116 0.0891 0.6632 0.058 Uiso 1 1 calc R U . . .
C7S C 0.8130(2) 0.05634(15) 0.55522(16) 0.0663(15) Uani 1 1 d . . . . .
H7S1 H 0.8432 0.0745 0.5588 0.100 Uiso 1 1 calc R U . . .
H7S2 H 0.7833 0.0650 0.5353 0.100 Uiso 1 1 calc R U . . .
H7S3 H 0.8295 0.0341 0.5451 0.100 Uiso 1 1 calc R U . . .
C8S C 0.7147(2) 0.03297(16) 0.71358(15) 0.0665(15) Uani 1 1 d . . . . .
H8S1 H 0.7332 0.0495 0.7334 0.100 Uiso 1 1 calc R U . . .
H8S2 H 0.7215 0.0082 0.7227 0.100 Uiso 1 1 calc R U . . .
H8S3 H 0.6733 0.0376 0.7115 0.100 Uiso 1 1 calc R U . . .
C1T C 0.59465(18) 0.12482(12) 0.67308(14) 0.0437(11) Uani 1 1 d . . . . .
C2T C 0.57300(19) 0.15399(14) 0.65180(14) 0.0486(12) Uani 1 1 d . . . . .
H2T H 0.5464 0.1504 0.6291 0.058 Uiso 1 1 calc R U . . .
C3T C 0.58917(19) 0.18831(13) 0.66275(14) 0.0490(12) Uani 1 1 d . . . . .
H3T H 0.5726 0.2080 0.6479 0.059 Uiso 1 1 calc R U . . .
C4T C 0.62913(18) 0.19505(12) 0.69505(14) 0.0430(11) Uani 1 1 d . . . . .
C5T C 0.65048(18) 0.16561(12) 0.71658(14) 0.0436(11) Uani 1 1 d . . . . .
H5T H 0.6774 0.1692 0.7390 0.052 Uiso 1 1 calc R U . . .
C6T C 0.63348(18) 0.13116(13) 0.70623(14) 0.0462(11) Uani 1 1 d . . . . .
H6T H 0.6484 0.1115 0.7219 0.055 Uiso 1 1 calc R U . . .
C7T C 0.5776(2) 0.08686(13) 0.66074(16) 0.0595(14) Uani 1 1 d . . . . .
H7T1 H 0.5775 0.0717 0.6853 0.089 Uiso 1 1 calc R U . . .
H7T2 H 0.6052 0.0773 0.6418 0.089 Uiso 1 1 calc R U . . .
H7T3 H 0.5392 0.0871 0.6472 0.089 Uiso 1 1 calc R U . . .
C8T C 0.6480(2) 0.23229(13) 0.70616(17) 0.0598(14) Uani 1 1 d . . . . .
H8T1 H 0.6407 0.2482 0.6825 0.090 Uiso 1 1 calc R U . . .
H8T2 H 0.6891 0.2322 0.7139 0.090 Uiso 1 1 calc R U . . .
H8T3 H 0.6265 0.2408 0.7293 0.090 Uiso 1 1 calc R U . . .
C1U C 0.47879(19) 0.19925(13) 0.53747(15) 0.0503(12) Uani 1 1 d . . . . .
C2U C 0.4678(2) 0.23163(15) 0.51865(15) 0.0591(14) Uani 1 1 d . . . . .
H2U H 0.4925 0.2398 0.4983 0.071 Uiso 1 1 calc R U . . .
C3U C 0.4215(2) 0.25260(14) 0.52876(15) 0.0550(13) Uani 1 1 d . . . . .
H3U H 0.4154 0.2751 0.5157 0.066 Uiso 1 1 calc R U . . .
C4U C 0.38417(19) 0.24116(13) 0.55765(14) 0.0497(12) Uani 1 1 d . . . . .
C5U C 0.39463(19) 0.20815(13) 0.57601(14) 0.0495(12) Uani 1 1 d . . . . .
H5U H 0.3693 0.1995 0.5957 0.059 Uiso 1 1 calc R U . . .
C6U C 0.44124(19) 0.18768(12) 0.56613(14) 0.0472(11) Uani 1 1 d . . . . .
H6U H 0.4476 0.1652 0.5793 0.057 Uiso 1 1 calc R U . . .
C7U C 0.5309(2) 0.17716(16) 0.52819(18) 0.0741(17) Uani 1 1 d . . . . .
H7U1 H 0.5416 0.1819 0.5000 0.111 Uiso 1 1 calc R U . . .
H7U2 H 0.5220 0.1517 0.5312 0.111 Uiso 1 1 calc R U . . .
H7U3 H 0.5629 0.1836 0.5474 0.111 Uiso 1 1 calc R U . . .
C8U C 0.3337(2) 0.26340(15) 0.56874(17) 0.0691(15) Uani 1 1 d . . . . .
H8U1 H 0.3249 0.2586 0.5973 0.104 Uiso 1 1 calc R U . . .
H8U2 H 0.3004 0.2573 0.5506 0.104 Uiso 1 1 calc R U . . .
H8U3 H 0.3429 0.2889 0.5656 0.104 Uiso 1 1 calc R U . . .
C1V C 0.95543(18) 0.19663(12) 0.39659(12) 0.0388(10) Uani 1 1 d . . . . .
C2V C 0.9135(2) 0.17084(12) 0.39679(14) 0.0485(11) Uani 1 1 d . . . . .
H2V H 0.9236 0.1465 0.3923 0.058 Uiso 1 1 calc R U . . .
C3V C 0.8573(2) 0.17918(13) 0.40335(15) 0.0537(12) Uani 1 1 d . . . . .
H3V H 0.8294 0.1607 0.4029 0.064 Uiso 1 1 calc R U . . .
C4V C 0.84081(18) 0.21422(12) 0.41057(13) 0.0441(11) Uani 1 1 d . . . . .
C5V C 0.88273(19) 0.24006(12) 0.41057(14) 0.0457(11) Uani 1 1 d . . . . .
H5V H 0.8729 0.2643 0.4155 0.055 Uiso 1 1 calc R U . . .
C6V C 0.93918(19) 0.23137(12) 0.40356(14) 0.0445(11) Uani 1 1 d . . . . .
H6V H 0.9672 0.2498 0.4036 0.053 Uiso 1 1 calc R U . . .
C7V C 0.7792(2) 0.22385(16) 0.41915(18) 0.0691(15) Uani 1 1 d . . . . .
H7V1 H 0.7529 0.2112 0.3997 0.104 Uiso 1 1 calc R U . . .
H7V2 H 0.7737 0.2498 0.4160 0.104 Uiso 1 1 calc R U . . .
H7V3 H 0.7712 0.2168 0.4472 0.104 Uiso 1 1 calc R U . . .
C8V C 1.01667(18) 0.18725(14) 0.38898(14) 0.0542(13) Uani 1 1 d . . . . .
H8V1 H 1.0312 0.2035 0.3684 0.081 Uiso 1 1 calc R U . . .
H8V2 H 1.0186 0.1625 0.3790 0.081 Uiso 1 1 calc R U . . .
H8V3 H 1.0401 0.1896 0.4146 0.081 Uiso 1 1 calc R U . . .
C1W C 0.31371(18) 0.17785(13) 0.44405(14) 0.0464(11) Uani 1 1 d . . . . .
C2W C 0.33770(18) 0.15179(15) 0.46987(14) 0.0522(13) Uani 1 1 d . . . . .
H2W H 0.3639 0.1586 0.4917 0.063 Uiso 1 1 calc R U . . .
C3W C 0.32398(19) 0.11587(15) 0.46424(14) 0.0522(12) Uani 1 1 d . . . . .
H3W H 0.3412 0.0986 0.4823 0.063 Uiso 1 1 calc R U . . .
C4W C 0.28558(17) 0.10458(12) 0.43280(13) 0.0426(11) Uani 1 1 d . . . . .
C5W C 0.26312(17) 0.13100(12) 0.40705(14) 0.0421(10) Uani 1 1 d . . . . .
H5W H 0.2376 0.1243 0.3848 0.050 Uiso 1 1 calc R U . . .
C6W C 0.27634(18) 0.16676(12) 0.41246(14) 0.0444(11) Uani 1 1 d . . . . .
H6W H 0.2595 0.1840 0.3942 0.053 Uiso 1 1 calc R U . . .
C7W C 0.3270(2) 0.21682(15) 0.45110(16) 0.0654(15) Uani 1 1 d . . . . .
H7W1 H 0.3686 0.2205 0.4509 0.098 Uiso 1 1 calc R U . . .
H7W2 H 0.3133 0.2242 0.4777 0.098 Uiso 1 1 calc R U . . .
H7W3 H 0.3079 0.2311 0.4293 0.098 Uiso 1 1 calc R U . . .
C8W C 0.27084(19) 0.06591(12) 0.42672(15) 0.0528(12) Uani 1 1 d . . . . .
H8W1 H 0.2292 0.0628 0.4278 0.079 Uiso 1 1 calc R U . . .
H8W2 H 0.2903 0.0516 0.4485 0.079 Uiso 1 1 calc R U . . .
H8W3 H 0.2833 0.0580 0.3999 0.079 Uiso 1 1 calc R U . . .
C1X C 0.5548(4) 0.9590(3) 0.4917(3) 0.056(3) Uani 0.7 1 d D . P A 1
C2X C 0.5564(4) 0.9861(3) 0.4636(3) 0.057(2) Uani 0.7 1 d D . P A 1
H2X H 0.5386 0.9830 0.4370 0.069 Uiso 0.7 1 calc R U P A 1
C3X C 0.5840(7) 1.0180(3) 0.4738(4) 0.062(4) Uani 0.7 1 d D . P A 1
H3X H 0.5844 1.0367 0.4540 0.075 Uiso 0.7 1 calc R U P A 1
C4X C 0.6112(3) 1.0234(2) 0.5124(2) 0.0513(19) Uani 0.7 1 d D . P A 1
C5X C 0.6082(3) 0.9951(2) 0.5398(3) 0.058(2) Uani 0.7 1 d D . P A 1
H5X H 0.6253 0.9980 0.5667 0.069 Uiso 0.7 1 calc R U P A 1
C6X C 0.5826(4) 0.9644(3) 0.5304(2) 0.048(3) Uani 0.7 1 d D . P A 1
H6X H 0.5830 0.9456 0.5502 0.058 Uiso 0.7 1 calc R U P A 1
C7X C 0.5252(4) 0.9234(2) 0.4823(3) 0.086(3) Uani 0.7 1 d D . P A 1
H7X1 H 0.5515 0.9036 0.4896 0.129 Uiso 0.7 1 calc R U P A 1
H7X2 H 0.5142 0.9221 0.4529 0.129 Uiso 0.7 1 calc R U P A 1
H7X3 H 0.4908 0.9214 0.4982 0.129 Uiso 0.7 1 calc R U P A 1
C8X C 0.6404(4) 1.0582(2) 0.5238(3) 0.091(3) Uani 0.7 1 d D . P A 1
H8X1 H 0.6380 1.0625 0.5533 0.137 Uiso 0.7 1 calc R U P A 1
H8X2 H 0.6213 1.0778 0.5085 0.137 Uiso 0.7 1 calc R U P A 1
H8X3 H 0.6808 1.0571 0.5169 0.137 Uiso 0.7 1 calc R U P A 1
C1X' C 0.5450(8) 0.9641(4) 0.4641(5) 0.056(6) Uani 0.3 1 d D U P B 2
C2X' C 0.5582(11) 0.9504(5) 0.5022(6) 0.046(7) Uani 0.3 1 d D U P B 2
H2X' H 0.5472 0.9266 0.5086 0.056 Uiso 0.3 1 calc R U P B 2
C3X' C 0.588(2) 0.9711(8) 0.5316(7) 0.12(2) Uani 0.3 1 d D U P B 2
H3X' H 0.5941 0.9618 0.5586 0.147 Uiso 0.3 1 calc R U P B 2
C4X' C 0.6079(11) 1.0053(5) 0.5225(5) 0.068(9) Uani 0.3 1 d D U P B 2
C5X' C 0.593(2) 1.0180(7) 0.4835(7) 0.063(12) Uani 0.3 1 d D U P B 2
H5X' H 0.6054 1.0414 0.4764 0.075 Uiso 0.3 1 calc R U P B 2
C6X' C 0.5630(13) 0.9991(6) 0.4556(6) 0.079(11) Uani 0.3 1 d D U P B 2
H6X' H 0.5534 1.0095 0.4295 0.094 Uiso 0.3 1 calc R U P B 2
C7X' C 0.5091(8) 0.9434(5) 0.4317(6) 0.093(7) Uani 0.3 1 d D U P B 2
H7X4 H 0.5346 0.9307 0.4137 0.139 Uiso 0.3 1 calc R U P B 2
H7X5 H 0.4849 0.9601 0.4154 0.139 Uiso 0.3 1 calc R U P B 2
H7X6 H 0.4847 0.9261 0.4452 0.139 Uiso 0.3 1 calc R U P B 2
C8X' C 0.6429(10) 1.0269(6) 0.5537(6) 0.107(8) Uani 0.3 1 d D U P B 2
H8X4 H 0.6438 1.0520 0.5450 0.160 Uiso 0.3 1 calc R U P B 2
H8X5 H 0.6821 1.0174 0.5560 0.160 Uiso 0.3 1 calc R U P B 2
H8X6 H 0.6256 1.0252 0.5804 0.160 Uiso 0.3 1 calc R U P B 2
C1Y C 0.4269(3) 0.05132(17) 0.35650(17) 0.0755(19) Uani 1 1 d . . . . .
C2Y C 0.3988(2) 0.08125(18) 0.36367(17) 0.0696(16) Uani 1 1 d . . . . .
H2Y H 0.3595 0.0825 0.3548 0.083 Uiso 1 1 calc R U . . .
C3Y C 0.4219(2) 0.10969(16) 0.38241(16) 0.0618(14) Uani 1 1 d . . . . .
H3Y H 0.3987 0.1303 0.3860 0.074 Uiso 1 1 calc R U . . .
C4Y C 0.4771(3) 0.11026(15) 0.39648(15) 0.0595(14) Uani 1 1 d . . . . .
C5Y C 0.5098(2) 0.0802(2) 0.39083(18) 0.0765(19) Uani 1 1 d . . . . .
H5Y H 0.5489 0.0798 0.4005 0.092 Uiso 1 1 calc R U . . .
C6Y C 0.4855(4) 0.04954(16) 0.3707(2) 0.091(3) Uani 1 1 d . . . . .
H6Y H 0.5077 0.0286 0.3668 0.109 Uiso 1 1 calc R U . . .
C7Y C 0.4013(5) 0.0190(2) 0.3358(2) 0.201(6) Uani 1 1 d . . . . .
H7Y1 H 0.3661 0.0122 0.3490 0.302 Uiso 1 1 calc R U . . .
H7Y2 H 0.4288 -0.0009 0.3379 0.302 Uiso 1 1 calc R U . . .
H7Y3 H 0.3922 0.0244 0.3068 0.302 Uiso 1 1 calc R U . . .
C8Y C 0.5032(4) 0.1433(2) 0.4175(2) 0.131(3) Uani 1 1 d . . . . .
H8Y1 H 0.4756 0.1536 0.4359 0.196 Uiso 1 1 calc R U . . .
H8Y2 H 0.5126 0.1611 0.3968 0.196 Uiso 1 1 calc R U . . .
H8Y3 H 0.5383 0.1365 0.4335 0.196 Uiso 1 1 calc R U . . .
C1Z C 0.7533(3) 0.17010(16) 0.5889(3) 0.094(2) Uani 1 1 d . . . . .
C2Z C 0.6995(2) 0.16231(14) 0.5732(2) 0.0796(19) Uani 1 1 d . . . . .
H2Z H 0.6682 0.1650 0.5905 0.096 Uiso 1 1 calc R U . . .
C3Z C 0.6880(3) 0.15056(15) 0.5326(3) 0.083(2) Uani 1 1 d . . . . .
H3Z H 0.6497 0.1447 0.5237 0.100 Uiso 1 1 calc R U . . .
C4Z C 0.7311(4) 0.14740(17) 0.5056(3) 0.106(3) Uani 1 1 d . . . . .
C5Z C 0.7889(4) 0.1565(2) 0.5227(4) 0.132(4) Uani 1 1 d . . . . .
H5Z H 0.8214 0.1546 0.5063 0.159 Uiso 1 1 calc R U . . .
C6Z C 0.7947(4) 0.1680(2) 0.5633(4) 0.133(4) Uani 1 1 d . . . . .
H6Z H 0.8320 0.1748 0.5734 0.159 Uiso 1 1 calc R U . . .
C7Z C 0.7660(4) 0.18061(18) 0.6331(3) 0.134(3) Uani 1 1 d . . . . .
H7Z1 H 0.8063 0.1880 0.6368 0.201 Uiso 1 1 calc R U . . .
H7Z2 H 0.7590 0.1601 0.6509 0.201 Uiso 1 1 calc R U . . .
H7Z3 H 0.7411 0.2006 0.6402 0.201 Uiso 1 1 calc R U . . .
C8Z C 0.7195(5) 0.1348(2) 0.4627(3) 0.169(5) Uani 1 1 d . . . . .
H8Z1 H 0.6782 0.1311 0.4576 0.254 Uiso 1 1 calc R U . . .
H8Z2 H 0.7397 0.1121 0.4586 0.254 Uiso 1 1 calc R U . . .
H8Z3 H 0.7330 0.1527 0.4435 0.254 Uiso 1 1 calc R U . . .
N1A N 0.57839(11) 0.23557(7) 0.28077(9) 0.0232(7) Uani 1 1 d . . . . .
N2A N 0.46211(11) 0.23565(7) 0.30475(9) 0.0205(6) Uani 1 1 d . . . . .
N3A N 0.58013(11) 0.57911(7) 0.27818(9) 0.0200(6) Uani 1 1 d . . . . .
N4A N 0.46438(11) 0.57851(7) 0.30556(8) 0.0187(6) Uani 1 1 d . . . . .
N5A N 0.5000 0.17175(10) 0.2500 0.0210(9) Uani 1 2 d S T P . .
N6A N 0.5000 0.05995(10) 0.2500 0.0218(9) Uani 1 2 d S T P . .
N7A N 0.5000 0.64446(10) 0.2500 0.0214(9) Uani 1 2 d S T P . .
N8A N 0.5000 0.75720(10) 0.2500 0.0241(9) Uani 1 2 d S T P . .
O1A O 0.55353(11) 0.31254(7) 0.47846(8) 0.0361(6) Uani 1 1 d . . . . .
O2A O 0.57710(11) 0.50551(6) 0.48023(8) 0.0319(6) Uani 1 1 d . . . . .
O3A O 0.59326(11) 0.05992(6) 0.27288(9) 0.0387(7) Uani 1 1 d . . . . .
O4A O 0.55523(11) 0.75739(6) 0.30979(8) 0.0346(6) Uani 1 1 d . . . . .
O5A O 0.58594(9) 0.88769(6) 0.34514(7) 0.0246(5) Uani 1 1 d . . . . .
O6A O 0.64254(9) -0.07004(6) 0.29899(7) 0.0243(5) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.58696(2) 0.2500 0.01792(13) Uani 1 2 d S T P . .
Zn2 Zn 0.5000 0.22873(2) 0.2500 0.02000(14) Uani 1 2 d S T P . .
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
N1A C1A C16A 125.8(3) . 2_655
N1A C1A C2A 109.9(3) . .
C16A C1A C2A 124.3(3) 2_655 .
C3A C2A C1A 107.0(3) . .
C2A C3A C4A 106.9(3) . .
N1A C4A C5A 125.2(3) . .
N1A C4A C3A 109.3(3) . .
C5A C4A C3A 125.5(3) . .
C4A C5A C12A 124.8(3) . .
C4A C5A C6A 117.5(3) . .
C12A C5A C6A 117.7(3) . .
C11A C6A C7A 119.3(3) . .
C11A C6A C5A 122.4(3) . .
C7A C6A C5A 118.3(3) . .
C6A C7A C8A 119.9(3) . .
O1A C8A C9A 116.2(3) . .
O1A C8A C7A 123.2(3) . .
C9A C8A C7A 120.6(3) . .
C10A C9A C8A 119.0(4) . .
C9A C10A C11A 120.9(3) . .
C10A C11A C6A 120.2(3) . .
N2A C12A C5A 125.1(3) . .
N2A C12A C13A 109.3(3) . .
C5A C12A C13A 125.4(3) . .
C14A C13A C12A 107.1(3) . .
C13A C14A C15A 107.2(3) . .
N2A C15A C16A 125.4(3) . .
N2A C15A C14A 109.7(3) . .
C16A C15A C14A 124.9(3) . .
C1A C16A C15A 125.5(3) 2_655 .
C1A C16A C17A 117.0(3) 2_655 .
C15A C16A C17A 117.4(3) . .
C22A C17A C18A 120.0(3) . .
C22A C17A C16A 121.2(3) . .
C18A C17A C16A 118.8(3) . .
C19A C18A C17A 119.0(3) . .
C19A C18A C23A 119.9(3) . .
C17A C18A C23A 121.1(3) . .
C18A C19A C20A 122.2(4) . .
C21A C20A C19A 118.3(3) . .
C21A C20A C24A 121.0(3) . .
C19A C20A C24A 120.7(4) . .
C20A C21A C22A 121.6(3) . .
C17A C22A C21A 118.9(3) . .
C17A C22A C25A 120.1(3) . .
C21A C22A C25A 121.0(3) . .
O1A C26A C27A 107.1(3) . .
C26A C27A C28A 115.2(3) . .
C29A C28A C27A 114.3(3) . .
C28A C29A C30A 112.2(3) . .
C31A C30A C29A 112.4(3) . .
O2A C31A C30A 106.7(3) . .
O2A C32A C33A 115.4(3) . .
O2A C32A C37A 124.5(3) . .
C33A C32A C37A 120.0(3) . .
C34A C33A C32A 120.1(3) . .
C33A C34A C35A 120.4(3) . .
C34A C35A C36A 120.0(3) . .
C35A C36A C37A 119.4(3) . .
C35A C36A C42A 120.8(3) . .
C37A C36A C42A 119.8(3) . .
C32A C37A C36A 120.1(3) . .
N3A C38A C47A 125.5(3) . 2_655
N3A C38A C39A 109.5(3) . .
C47A C38A C39A 124.9(3) 2_655 .
C40A C39A C38A 107.1(3) . .
C39A C40A C41A 107.4(3) . .
N3A C41A C42A 125.2(3) . .
N3A C41A C40A 109.2(3) . .
C42A C41A C40A 125.5(3) . .
C41A C42A C43A 125.3(3) . .
C41A C42A C36A 117.5(3) . .
C43A C42A C36A 117.1(3) . .
N4A C43A C42A 125.5(3) . .
N4A C43A C44A 109.5(3) . .
C42A C43A C44A 124.9(3) . .
C45A C44A C43A 106.7(3) . .
C44A C45A C46A 107.4(3) . .
N4A C46A C47A 125.9(3) . .
N4A C46A C45A 109.6(3) . .
C47A C46A C45A 124.4(3) . .
C38A C47A C46A 124.4(3) 2_655 .
C38A C47A C48A 118.5(3) 2_655 .
C46A C47A C48A 117.1(3) . .
C53A C48A C49A 119.6(3) . .
C53A C48A C47A 119.2(3) . .
C49A C48A C47A 121.2(3) . .
C50A C49A C48A 118.9(4) . .
C50A C49A C54A 121.3(3) . .
C48A C49A C54A 119.8(3) . .
C51A C50A C49A 122.2(4) . .
C52A C51A C50A 118.3(3) . .
C52A C51A C55A 120.7(4) . .
C50A C51A C55A 121.0(4) . .
C51A C52A C53A 121.9(4) . .
C52A C53A C48A 119.1(3) . .
C52A C53A C56A 119.7(3) . .
C48A C53A C56A 121.1(3) . .
N5A C57A C58A 122.6(4) . .
C59A C58A C57A 117.9(4) . .
C58A C59A C58A 120.8(4) 2_655 .
C58A C59A N6A 119.6(2) 2_655 .
C58A C59A N6A 119.6(2) . .
O3A C60A N6A 120.3(3) . .
O3A C60A C84A 123.4(3) . .
N6A C60A C84A 116.3(3) . .
N7A C61A C62A 123.7(3) . .
C61A C62A C63A 118.3(3) . .
C62A C63A C62A 118.8(4) . 2_655
C62A C63A N8A 120.6(2) . .
C62A C63A N8A 120.6(2) 2_655 .
O4A C64A N8A 120.3(3) . .
O4A C64A C65A 123.5(3) . .
N8A C64A C65A 116.2(3) . .
C66A C65A C70A 119.9(3) . .
C66A C65A C64A 118.7(3) . .
C70A C65A C64A 121.4(3) . .
C65A C66A C67A 120.2(3) . .
O5A C67A C66A 119.0(3) . .
O5A C67A C68A 119.0(3) . .
C66A C67A C68A 121.8(3) . .
C67A C68A C69A 117.4(3) . .
C67A C68A C95A 125.5(3) . .
C69A C68A C95A 117.1(3) . .
C70A C69A C68A 119.3(2) . 2_655
C70A C69A C68A 119.3(2) . .
C68A C69A C68A 121.4(4) 2_655 .
C69A C70A C65A 120.0(2) . .
C69A C70A C65A 120.0(2) . 2_655
C65A C70A C65A 119.9(4) . 2_655
C72A C71A C76A 120.5(3) . .
C72A C71A O5A 122.9(3) . .
C76A C71A O5A 116.5(3) . .
C71A C72A C73A 119.0(3) . .
C74A C73A C72A 122.2(3) . .
C73A C74A C75A 117.0(3) . .
C73A C74A C77A 122.2(3) . .
C75A C74A C77A 120.7(3) . .
C76A C75A C74A 121.5(3) . .
C71A C76A C75A 119.7(3) . .
C79A C77A C78A 108.9(3) . .
C79A C77A C74A 112.6(3) . .
C78A C77A C74A 110.3(3) . .
C79A C77A C80A 108.0(3) . .
C78A C77A C80A 109.0(4) . .
C74A C77A C80A 107.9(3) . .
C95A C81A C95A 122.7(4) . 2_655
C95A C81A C96A 118.7(2) . 1_565
C95A C81A C96A 118.7(2) 2_655 1_565
O6A C82A C95A 119.6(3) . 1_545
O6A C82A C83A 118.4(3) . .
C95A C82A C83A 121.9(3) 1_545 .
C84A C83A C82A 120.3(3) . .
C83A C84A C96A 120.1(3) . .
C83A C84A C60A 119.3(3) . .
C96A C84A C60A 120.5(3) . .
C86A C85A C90A 120.6(3) . .
C86A C85A O6A 117.0(3) . .
C90A C85A O6A 122.3(3) . .
C85A C86A C87A 119.2(3) . .
C86A C87A C88A 121.7(3) . .
C87A C88A C89A 116.9(3) . .
C87A C88A C91A 122.9(3) . .
C89A C88A C91A 120.2(3) . .
C90A C89A C88A 122.3(3) . .
C89A C90A C85A 119.2(3) . .
C93A C91A C94A 108.6(3) . .
C93A C91A C88A 111.7(3) . .
C94A C91A C88A 109.3(3) . .
C93A C91A C92A 109.8(3) . .
C94A C91A C92A 109.1(3) . .
C88A C91A C92A 108.3(3) . .
C82A C95A C81A 117.7(3) 1_565 .
C82A C95A C68A 125.5(3) 1_565 .
C81A C95A C68A 116.8(3) . .
C84A C96A C84A 120.7(5) 2_655 .
C84A C96A C81A 119.6(2) 2_655 1_545
C84A C96A C81A 119.6(2) . 1_545
C6B C1B C2B 121.6(6) . .
C6B C1B C5B 119.4(6) . .
C2B C1B C5B 107.3(5) . .
C9B C2B C3B 118.8(6) . .
C9B C2B C1B 117.9(6) . .
C3B C2B C1B 111.0(5) . .
C12B C3B C2B 120.7(6) . .
C12B C3B C4B 118.7(6) . .
C2B C3B C4B 108.1(5) . .
C15B C4B C3B 120.4(6) . .
C15B C4B C5B 121.1(6) . .
C3B C4B C5B 106.1(5) . .
C18B C5B C1B 120.2(6) . .
C18B C5B C4B 119.7(7) . .
C1B C5B C4B 107.6(5) . .
C1B C6B C20B 119.6(6) . .
C1B C6B C7B 118.9(6) . .
C20B C6B C7B 109.4(6) . .
C8B C7B C6B 120.5(6) . .
C8B C7B C28B 119.9(6) . .
C6B C7B C28B 107.2(6) . .
C7B C8B C9B 121.7(7) . .
C7B C8B C21B 119.6(7) . .
C9B C8B C21B 106.7(6) . .
C2B C9B C10B 119.6(6) . .
C2B C9B C8B 119.3(6) . .
C10B C9B C8B 109.7(6) . .
C11B C10B C9B 121.1(6) . .
C11B C10B C22B 118.9(6) . .
C9B C10B C22B 107.6(6) . .
C10B C11B C12B 120.6(6) . .
C10B C11B C23B 119.9(6) . .
C12B C11B C23B 107.6(5) . .
C3B C12B C13B 120.2(6) . .
C3B C12B C11B 119.3(6) . .
C13B C12B C11B 108.6(5) . .
C14B C13B C12B 119.7(5) . .
C14B C13B C24B 120.1(5) . .
C12B C13B C24B 108.7(5) . .
C13B C14B C15B 121.2(6) . .
C13B C14B C25B 119.2(5) . .
C15B C14B C25B 106.6(6) . .
C4B C15B C14B 119.7(6) . .
C4B C15B C16B 118.5(6) . .
C14B C15B C16B 110.7(6) . .
C17B C16B C26B 119.9(6) . .
C17B C16B C15B 120.5(6) . .
C26B C16B C15B 106.5(6) . .
C16B C17B C29B 119.5(6) . 2_655
C16B C17B C18B 121.8(6) . .
C29B C17B C18B 107.5(6) 2_655 .
C5B C18B C19B 119.4(7) . .
C5B C18B C17B 118.3(6) . .
C19B C18B C17B 110.5(6) . .
C20B C19B C18B 121.9(6) . .
C20B C19B C30B 119.5(5) . .
C18B C19B C30B 106.1(6) . .
C19B C20B C6B 119.4(6) . .
C19B C20B C27B 120.2(5) . .
C6B C20B C27B 108.2(6) . .
C29B C21B C22B 121.1(6) . .
C29B C21B C8B 118.1(7) . .
C22B C21B C8B 108.1(6) . .
C26B C22B C21B 120.6(6) 2_655 .
C26B C22B C10B 119.7(6) 2_655 .
C21B C22B C10B 107.8(6) . .
C25B C23B C24B 121.7(6) 2_655 .
C25B C23B C11B 120.1(6) 2_655 .
C24B C23B C11B 105.8(5) . .
C24B C24B C23B 121.2(6) 2_655 .
C24B C24B C13B 117.8(7) 2_655 .
C23B C24B C13B 109.4(5) . .
C23B C25B C14B 119.9(6) 2_655 .
C23B C25B C26B 120.5(6) 2_655 .
C14B C25B C26B 108.3(6) . .
C22B C26B C16B 119.8(6) 2_655 .
C22B C26B C25B 120.8(6) 2_655 .
C16B C26B C25B 107.7(6) . .
C27B C27B C28B 121.6(7) 2_655 .
C27B C27B C20B 117.0(7) 2_655 .
C28B C27B C20B 109.6(5) . .
C30B C28B C27B 122.6(7) 2_655 .
C30B C28B C7B 119.9(6) 2_655 .
C27B C28B C7B 105.7(6) . .
C21B C29B C17B 119.1(6) . 2_655
C21B C29B C30B 122.3(7) . 2_655
C17B C29B C30B 106.6(6) 2_655 2_655
C28B C30B C19B 119.0(7) 2_655 .
C28B C30B C29B 120.2(7) 2_655 2_655
C19B C30B C29B 109.4(6) . 2_655
C2S C1S C6S 116.8(4) . .
C2S C1S C8S 121.8(4) . .
C6S C1S C8S 121.4(4) . .
C1S C2S C3S 121.4(4) . .
C4S C3S C2S 121.4(4) . .
C3S C4S C5S 117.3(4) . .
C3S C4S C7S 122.4(4) . .
C5S C4S C7S 120.3(4) . .
C6S C5S C4S 120.8(4) . .
C5S C6S C1S 122.3(4) . .
C2T C1T C6T 117.7(4) . .
C2T C1T C7T 121.3(4) . .
C6T C1T C7T 120.9(4) . .
C1T C2T C3T 121.1(4) . .
C2T C3T C4T 121.8(4) . .
C5T C4T C3T 116.8(4) . .
C5T C4T C8T 121.4(4) . .
C3T C4T C8T 121.8(4) . .
C6T C5T C4T 121.5(4) . .
C5T C6T C1T 120.9(4) . .
C2U C1U C6U 117.8(5) . .
C2U C1U C7U 121.6(4) . .
C6U C1U C7U 120.5(5) . .
C1U C2U C3U 121.3(4) . .
C4U C3U C2U 120.8(5) . .
C3U C4U C5U 117.8(5) . .
C3U C4U C8U 121.5(5) . .
C5U C4U C8U 120.8(4) . .
C6U C5U C4U 121.0(4) . .
C5U C6U C1U 121.2(4) . .
C6V C1V C2V 117.3(4) . .
C6V C1V C8V 121.3(4) . .
C2V C1V C8V 121.4(4) . .
C1V C2V C3V 121.8(4) . .
C2V C3V C4V 121.0(4) . .
C5V C4V C3V 117.3(4) . .
C5V C4V C7V 120.9(4) . .
C3V C4V C7V 121.8(4) . .
C4V C5V C6V 121.2(4) . .
C1V C6V C5V 121.4(4) . .
C6W C1W C2W 117.7(4) . .
C6W C1W C7W 121.5(5) . .
C2W C1W C7W 120.8(4) . .
C1W C2W C3W 120.9(4) . .
C2W C3W C4W 121.7(5) . .
C5W C4W C3W 116.3(4) . .
C5W C4W C8W 122.0(4) . .
C3W C4W C8W 121.7(4) . .
C6W C5W C4W 122.5(4) . .
C5W C6W C1W 121.0(4) . .
C2X C1X C6X 118.1(9) . .
C2X C1X C7X 122.5(9) . .
C6X C1X C7X 119.4(9) . .
C1X C2X C3X 120.2(9) . .
C2X C3X C4X 121.5(10) . .
C5X C4X C3X 116.0(7) . .
C5X C4X C8X 122.4(8) . .
C3X C4X C8X 121.6(8) . .
C6X C5X C4X 123.2(8) . .
C5X C6X C1X 120.9(9) . .
C2X' C1X' C6X' 118.1(10) . .
C2X' C1X' C7X' 122.2(10) . .
C6X' C1X' C7X' 119.7(11) . .
C1X' C2X' C3X' 120.3(11) . .
C2X' C3X' C4X' 121.4(12) . .
C5X' C4X' C3X' 115.9(9) . .
C5X' C4X' C8X' 122.7(10) . .
C3X' C4X' C8X' 121.5(9) . .
C6X' C5X' C4X' 123.3(10) . .
C5X' C6X' C1X' 120.9(10) . .
C2Y C1Y C6Y 117.3(6) . .
C2Y C1Y C7Y 125.0(9) . .
C6Y C1Y C7Y 117.7(8) . .
C1Y C2Y C3Y 124.4(6) . .
C2Y C3Y C4Y 121.9(6) . .
C3Y C4Y C5Y 118.0(5) . .
C3Y C4Y C8Y 121.4(6) . .
C5Y C4Y C8Y 120.6(6) . .
C4Y C5Y C6Y 120.5(6) . .
C5Y C6Y C1Y 117.9(5) . .
C6Z C1Z C2Z 116.1(9) . .
C6Z C1Z C7Z 120.5(8) . .
C2Z C1Z C7Z 123.4(8) . .
C1Z C2Z C3Z 123.4(7) . .
C4Z C3Z C2Z 121.1(7) . .
C3Z C4Z C5Z 115.1(9) . .
C3Z C4Z C8Z 121.7(9) . .
C5Z C4Z C8Z 123.2(9) . .
C6Z C5Z C4Z 118.2(8) . .
C1Z C6Z C5Z 125.9(10) . .
C1A N1A C4A 106.8(3) . .
C1A N1A Zn2 124.4(2) . .
C4A N1A Zn2 128.2(2) . .
C15A N2A C12A 106.7(3) . .
C15A N2A Zn2 123.9(2) . .
C12A N2A Zn2 127.8(2) . .
C38A N3A C41A 106.7(3) . .
C38A N3A Zn1 125.6(2) . .
C41A N3A Zn1 127.2(2) . .
C46A N4A C43A 106.8(3) . .
C46A N4A Zn1 125.3(2) . .
C43A N4A Zn1 127.3(2) . .
C57A N5A C57A 118.3(4) 2_655 .
C57A N5A Zn2 120.9(2) 2_655 .
C57A N5A Zn2 120.9(2) . .
C60A N6A C60A 125.3(4) . 2_655
C60A N6A C59A 117.33(19) . .
C60A N6A C59A 117.33(19) 2_655 .
C61A N7A C61A 117.2(4) . 2_655
C61A N7A Zn1 121.4(2) . .
C61A N7A Zn1 121.4(2) 2_655 .
C64A N8A C64A 124.9(4) 2_655 .
C64A N8A C63A 117.6(2) 2_655 .
C64A N8A C63A 117.6(2) . .
C8A O1A C26A 117.0(3) . .
C32A O2A C31A 118.1(3) . .
C67A O5A C71A 118.9(3) . .
C82A O6A C85A 116.9(3) . .
N4A Zn1 N4A 162.35(15) . 2_655
N4A Zn1 N3A 88.50(11) . 2_655
N4A Zn1 N3A 89.00(11) 2_655 2_655
N4A Zn1 N3A 89.00(11) . .
N4A Zn1 N3A 88.51(11) 2_655 .
N3A Zn1 N3A 163.69(15) 2_655 .
N4A Zn1 N7A 98.82(7) . .
N4A Zn1 N7A 98.83(7) 2_655 .
N3A Zn1 N7A 98.15(7) 2_655 .
N3A Zn1 N7A 98.15(7) . .
N2A Zn2 N2A 165.51(15) 2_655 .
N2A Zn2 N1A 88.33(11) 2_655 2_655
N2A Zn2 N1A 89.88(11) . 2_655
N2A Zn2 N1A 89.88(11) 2_655 .
N2A Zn2 N1A 88.33(11) . .
N1A Zn2 N1A 165.76(15) 2_655 .
N2A Zn2 N5A 97.25(7) 2_655 .
N2A Zn2 N5A 97.24(7) . .
N1A Zn2 N5A 97.12(8) 2_655 .
N1A Zn2 N5A 97.12(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.362(4) .
C1A C16A 1.396(5) 2_655
C1A C2A 1.436(5) .
C2A C3A 1.356(5) .
C3A C4A 1.441(5) .
C4A N1A 1.372(5) .
C4A C5A 1.401(5) .
C5A C12A 1.415(5) .
C5A C6A 1.494(5) .
C6A C11A 1.390(5) .
C6A C7A 1.392(5) .
C7A C8A 1.393(5) .
C8A O1A 1.365(4) .
C8A C9A 1.390(5) .
C9A C10A 1.378(5) .
C10A C11A 1.387(5) .
C12A N2A 1.375(4) .
C12A C13A 1.440(5) .
C13A C14A 1.355(5) .
C14A C15A 1.433(5) .
C15A N2A 1.371(4) .
C15A C16A 1.411(5) .
C16A C1A 1.396(5) 2_655
C16A C17A 1.498(5) .
C17A C22A 1.397(5) .
C17A C18A 1.401(5) .
C18A C19A 1.383(5) .
C18A C23A 1.506(5) .
C19A C20A 1.383(5) .
C20A C21A 1.380(5) .
C20A C24A 1.518(5) .
C21A C22A 1.399(5) .
C22A C25A 1.504(5) .
C26A O1A 1.437(4) .
C26A C27A 1.499(5) .
C27A C28A 1.521(5) .
C28A C29A 1.509(5) .
C29A C30A 1.524(5) .
C30A C31A 1.503(5) .
C31A O2A 1.437(4) .
C32A O2A 1.368(4) .
C32A C33A 1.386(5) .
C32A C37A 1.388(5) .
C33A C34A 1.377(5) .
C34A C35A 1.389(5) .
C35A C36A 1.390(5) .
C36A C37A 1.396(5) .
C36A C42A 1.488(5) .
C38A N3A 1.366(4) .
C38A C47A 1.399(5) 2_655
C38A C39A 1.444(5) .
C39A C40A 1.346(5) .
C40A C41A 1.440(5) .
C41A N3A 1.377(4) .
C41A C42A 1.399(5) .
C42A C43A 1.418(4) .
C43A N4A 1.368(4) .
C43A C44A 1.443(5) .
C44A C45A 1.351(5) .
C45A C46A 1.434(5) .
C46A N4A 1.366(4) .
C46A C47A 1.408(5) .
C47A C38A 1.399(5) 2_655
C47A C48A 1.498(5) .
C48A C53A 1.404(5) .
C48A C49A 1.407(5) .
C49A C50A 1.386(5) .
C49A C54A 1.505(5) .
C50A C51A 1.382(6) .
C51A C52A 1.380(6) .
C51A C55A 1.517(5) .
C52A C53A 1.388(5) .
C53A C56A 1.507(5) .
C57A N5A 1.336(4) .
C57A C58A 1.374(5) .
C58A C59A 1.366(4) .
C59A C58A 1.366(4) 2_655
C59A N6A 1.439(6) .
C60A O3A 1.204(4) .
C60A N6A 1.404(4) .
C60A C84A 1.478(5) .
C61A N7A 1.330(4) .
C61A C62A 1.384(5) .
C62A C63A 1.385(4) .
C63A C62A 1.385(4) 2_655
C63A N8A 1.426(6) .
C64A O4A 1.217(4) .
C64A N8A 1.413(4) .
C64A C65A 1.466(5) .
C65A C66A 1.379(5) .
C65A C70A 1.407(4) .
C66A C67A 1.387(5) .
C67A O5A 1.379(4) .
C67A C68A 1.389(5) .
C68A C69A 1.442(4) .
C68A C95A 1.465(4) .
C69A C70A 1.396(6) .
C69A C68A 1.442(4) 2_655
C70A C65A 1.407(4) 2_655
C71A C72A 1.373(5) .
C71A C76A 1.375(5) .
C71A O5A 1.403(4) .
C72A C73A 1.394(5) .
C73A C74A 1.384(5) .
C74A C75A 1.390(5) .
C74A C77A 1.535(5) .
C75A C76A 1.389(5) .
C77A C79A 1.514(5) .
C77A C78A 1.526(5) .
C77A C80A 1.542(5) .
C81A C95A 1.429(4) .
C81A C95A 1.429(4) 2_655
C81A C96A 1.436(6) 1_565
C82A O6A 1.369(4) .
C82A C95A 1.395(5) 1_545
C82A C83A 1.401(5) .
C83A C84A 1.366(5) .
C84A C96A 1.406(4) .
C85A C86A 1.379(5) .
C85A C90A 1.381(5) .
C85A O6A 1.406(4) .
C86A C87A 1.391(5) .
C87A C88A 1.394(5) .
C88A C89A 1.395(5) .
C88A C91A 1.535(5) .
C89A C90A 1.378(5) .
C91A C93A 1.521(5) .
C91A C94A 1.535(6) .
C91A C92A 1.541(6) .
C95A C82A 1.395(5) 1_565
C96A C84A 1.406(4) 2_655
C96A C81A 1.435(6) 1_545
C1B C6B 1.403(7) .
C1B C2B 1.438(8) .
C1B C5B 1.470(8) .
C2B C9B 1.424(8) .
C2B C3B 1.432(8) .
C3B C12B 1.389(7) .
C3B C4B 1.477(8) .
C4B C15B 1.349(8) .
C4B C5B 1.511(8) .
C5B C18B 1.357(8) .
C6B C20B 1.421(8) .
C6B C7B 1.442(8) .
C7B C8B 1.351(8) .
C7B C28B 1.522(9) .
C8B C9B 1.446(9) .
C8B C21B 1.495(9) .
C9B C10B 1.424(8) .
C10B C11B 1.355(8) .
C10B C22B 1.495(9) .
C11B C12B 1.448(8) .
C11B C23B 1.508(8) .
C12B C13B 1.417(8) .
C13B C14B 1.387(8) .
C13B C24B 1.455(7) .
C14B C15B 1.425(8) .
C14B C25B 1.454(8) .
C15B C16B 1.459(8) .
C16B C17B 1.370(8) .
C16B C26B 1.443(9) .
C17B C29B 1.451(9) 2_655
C17B C18B 1.459(9) .
C18B C19B 1.426(8) .
C19B C20B 1.389(8) .
C19B C30B 1.462(9) .
C20B C27B 1.464(8) .
C21B C29B 1.352(9) .
C21B C22B 1.424(9) .
C22B C26B 1.343(8) 2_655
C23B C25B 1.310(8) 2_655
C23B C24B 1.433(8) .
C24B C24B 1.363(10) 2_655
C25B C23B 1.310(8) 2_655
C25B C26B 1.476(8) .
C26B C22B 1.343(8) 2_655
C27B C27B 1.359(11) 2_655
C27B C28B 1.433(8) .
C28B C30B 1.300(8) 2_655
C29B C17B 1.452(9) 2_655
C29B C30B 1.472(8) 2_655
C30B C28B 1.300(8) 2_655
C30B C29B 1.472(8) 2_655
C1S C2S 1.371(6) .
C1S C6S 1.380(6) .
C1S C8S 1.505(6) .
C2S C3S 1.385(6) .
C3S C4S 1.375(6) .
C4S C5S 1.386(6) .
C4S C7S 1.500(6) .
C5S C6S 1.367(6) .
C1T C2T 1.374(6) .
C1T C6T 1.396(6) .
C1T C7T 1.520(6) .
C2T C3T 1.377(6) .
C3T C4T 1.395(6) .
C4T C5T 1.383(6) .
C4T C8T 1.497(6) .
C5T C6T 1.382(6) .
C1U C2U 1.374(7) .
C1U C6U 1.381(6) .
C1U C7U 1.512(7) .
C2U C3U 1.387(7) .
C3U C4U 1.382(6) .
C4U C5U 1.386(6) .
C4U C8U 1.499(7) .
C5U C6U 1.380(6) .
C1V C6V 1.373(6) .
C1V C2V 1.372(6) .
C1V C8V 1.504(6) .
C2V C3V 1.374(6) .
C3V C4V 1.386(6) .
C4V C5V 1.373(6) .
C4V C7V 1.521(6) .
C5V C6V 1.386(6) .
C1W C6W 1.380(6) .
C1W C2W 1.386(7) .
C1W C7W 1.502(7) .
C2W C3W 1.388(7) .
C3W C4W 1.393(6) .
C4W C5W 1.381(6) .
C4W C8W 1.494(6) .
C5W C6W 1.379(6) .
C1X C2X 1.366(14) .
C1X C6X 1.405(11) .
C1X C7X 1.523(11) .
C2X C3X 1.388(14) .
C3X C4X 1.398(15) .
C4X C5X 1.384(12) .
C4X C8X 1.505(10) .
C5X C6X 1.324(14) .
C1X' C2X' 1.365(14) .
C1X' C6X' 1.405(12) .
C1X' C7X' 1.524(12) .
C2X' C3X' 1.387(15) .
C3X' C4X' 1.398(16) .
C4X' C5X' 1.384(13) .
C4X' C8X' 1.505(11) .
C5X' C6X' 1.324(15) .
C1Y C2Y 1.321(8) .
C1Y C6Y 1.424(9) .
C1Y C7Y 1.494(8) .
C2Y C3Y 1.325(8) .
C3Y C4Y 1.347(7) .
C4Y C5Y 1.375(8) .
C4Y C8Y 1.524(8) .
C5Y C6Y 1.422(9) .
C1Z C6Z 1.311(11) .
C1Z C2Z 1.363(8) .
C1Z C7Z 1.509(11) .
C2Z C3Z 1.406(9) .
C3Z C4Z 1.374(9) .
C4Z C5Z 1.474(12) .
C4Z C8Z 1.490(12) .
C5Z C6Z 1.393(13) .
N1A Zn2 2.058(3) .
N2A Zn2 2.047(3) .
N3A Zn1 2.063(3) .
N4A Zn1 2.055(3) .
N5A C57A 1.336(4) 2_655
N5A Zn2 2.126(4) .
N6A C60A 1.404(4) 2_655
N7A C61A 1.330(4) 2_655
N7A Zn1 2.146(4) .
N8A C64A 1.413(4) 2_655
Zn1 N4A 2.055(3) 2_655
Zn1 N3A 2.063(3) 2_655
Zn2 N2A 2.047(3) 2_655
Zn2 N1A 2.058(3) 2_655
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
N1A C1A C2A C3A -0.9(4) . .
C16A C1A C2A C3A 177.6(3) 2_655 .
C1A C2A C3A C4A 2.7(4) . .
C2A C3A C4A N1A -3.7(4) . .
C2A C3A C4A C5A 173.9(3) . .
N1A C4A C5A C12A 2.5(5) . .
C3A C4A C5A C12A -174.7(3) . .
N1A C4A C5A C6A -178.8(3) . .
C3A C4A C5A C6A 4.0(5) . .
C4A C5A C6A C11A -57.8(5) . .
C12A C5A C6A C11A 121.0(4) . .
C4A C5A C6A C7A 119.9(4) . .
C12A C5A C6A C7A -61.3(4) . .
C11A C6A C7A C8A 0.1(5) . .
C5A C6A C7A C8A -177.7(3) . .
C6A C7A C8A O1A -178.4(3) . .
C6A C7A C8A C9A 2.0(5) . .
O1A C8A C9A C10A 178.0(3) . .
C7A C8A C9A C10A -2.3(5) . .
C8A C9A C10A C11A 0.6(6) . .
C9A C10A C11A C6A 1.4(6) . .
C7A C6A C11A C10A -1.8(5) . .
C5A C6A C11A C10A 175.9(3) . .
C4A C5A C12A N2A -6.1(5) . .
C6A C5A C12A N2A 175.1(3) . .
C4A C5A C12A C13A 169.5(3) . .
C6A C5A C12A C13A -9.2(5) . .
N2A C12A C13A C14A 1.7(4) . .
C5A C12A C13A C14A -174.5(3) . .
C12A C13A C14A C15A -2.0(4) . .
C13A C14A C15A N2A 1.7(4) . .
C13A C14A C15A C16A -177.2(3) . .
N2A C15A C16A C1A -5.4(5) . 2_655
C14A C15A C16A C1A 173.4(3) . 2_655
N2A C15A C16A C17A 171.5(3) . .
C14A C15A C16A C17A -9.7(5) . .
C1A C16A C17A C22A -87.4(4) 2_655 .
C15A C16A C17A C22A 95.4(4) . .
C1A C16A C17A C18A 91.4(4) 2_655 .
C15A C16A C17A C18A -85.8(4) . .
C22A C17A C18A C19A -0.9(5) . .
C16A C17A C18A C19A -179.7(3) . .
C22A C17A C18A C23A 178.2(4) . .
C16A C17A C18A C23A -0.6(5) . .
C17A C18A C19A C20A -0.6(6) . .
C23A C18A C19A C20A -179.8(4) . .
C18A C19A C20A C21A 1.3(6) . .
C18A C19A C20A C24A -179.6(4) . .
C19A C20A C21A C22A -0.4(6) . .
C24A C20A C21A C22A -179.5(4) . .
C18A C17A C22A C21A 1.8(6) . .
C16A C17A C22A C21A -179.4(3) . .
C18A C17A C22A C25A -176.8(4) . .
C16A C17A C22A C25A 2.0(6) . .
C20A C21A C22A C17A -1.1(6) . .
C20A C21A C22A C25A 177.5(4) . .
O1A C26A C27A C28A 68.7(4) . .
C26A C27A C28A C29A 65.2(4) . .
C27A C28A C29A C30A 172.2(3) . .
C28A C29A C30A C31A -177.4(3) . .
C29A C30A C31A O2A -179.5(3) . .
O2A C32A C33A C34A 179.5(3) . .
C37A C32A C33A C34A -0.4(5) . .
C32A C33A C34A C35A 0.9(5) . .
C33A C34A C35A C36A -0.5(5) . .
C34A C35A C36A C37A -0.4(5) . .
C34A C35A C36A C42A 179.3(3) . .
O2A C32A C37A C36A 179.7(3) . .
C33A C32A C37A C36A -0.4(5) . .
C35A C36A C37A C32A 0.8(5) . .
C42A C36A C37A C32A -178.8(3) . .
N3A C38A C39A C40A 1.0(4) . .
C47A C38A C39A C40A -176.4(3) 2_655 .
C38A C39A C40A C41A -2.5(4) . .
C39A C40A C41A N3A 3.2(4) . .
C39A C40A C41A C42A -176.9(3) . .
N3A C41A C42A C43A -0.8(5) . .
C40A C41A C42A C43A 179.3(3) . .
N3A C41A C42A C36A -177.8(3) . .
C40A C41A C42A C36A 2.3(5) . .
C35A C36A C42A C41A 64.8(4) . .
C37A C36A C42A C41A -115.5(3) . .
C35A C36A C42A C43A -112.4(3) . .
C37A C36A C42A C43A 67.2(4) . .
C41A C42A C43A N4A 0.5(5) . .
C36A C42A C43A N4A 177.4(3) . .
C41A C42A C43A C44A -175.4(3) . .
C36A C42A C43A C44A 1.5(5) . .
N4A C43A C44A C45A -1.3(4) . .
C42A C43A C44A C45A 175.1(3) . .
C43A C44A C45A C46A 1.0(4) . .
C44A C45A C46A N4A -0.3(4) . .
C44A C45A C46A C47A 177.0(3) . .
N4A C46A C47A C38A 9.0(5) . 2_655
C45A C46A C47A C38A -167.9(3) . 2_655
N4A C46A C47A C48A -170.3(3) . .
C45A C46A C47A C48A 12.8(5) . .
C38A C47A C48A C53A -92.0(4) 2_655 .
C46A C47A C48A C53A 87.4(4) . .
C38A C47A C48A C49A 90.2(4) 2_655 .
C46A C47A C48A C49A -90.5(4) . .
C53A C48A C49A C50A -0.7(5) . .
C47A C48A C49A C50A 177.2(3) . .
C53A C48A C49A C54A -179.9(3) . .
C47A C48A C49A C54A -2.0(5) . .
C48A C49A C50A C51A 0.6(6) . .
C54A C49A C50A C51A 179.8(4) . .
C49A C50A C51A C52A -0.4(6) . .
C49A C50A C51A C55A 179.4(4) . .
C50A C51A C52A C53A 0.3(6) . .
C55A C51A C52A C53A -179.5(4) . .
C51A C52A C53A C48A -0.3(6) . .
C51A C52A C53A C56A -179.4(4) . .
C49A C48A C53A C52A 0.5(5) . .
C47A C48A C53A C52A -177.4(3) . .
C49A C48A C53A C56A 179.6(3) . .
C47A C48A C53A C56A 1.7(5) . .
N5A C57A C58A C59A 0.8(5) . .
C57A C58A C59A C58A -0.4(2) . 2_655
C57A C58A C59A N6A 179.6(2) . .
N7A C61A C62A C63A -1.6(5) . .
C61A C62A C63A C62A 0.7(2) . 2_655
C61A C62A C63A N8A -179.3(2) . .
O4A C64A C65A C66A -1.6(6) . .
N8A C64A C65A C66A 179.0(3) . .
O4A C64A C65A C70A -178.3(3) . .
N8A C64A C65A C70A 2.3(5) . .
C70A C65A C66A C67A -6.5(5) . .
C64A C65A C66A C67A 176.7(3) . .
C65A C66A C67A O5A 173.8(3) . .
C65A C66A C67A C68A 0.1(5) . .
O5A C67A C68A C69A -163.6(3) . .
C66A C67A C68A C69A 10.1(5) . .
O5A C67A C68A C95A 15.2(5) . .
C66A C67A C68A C95A -171.1(3) . .
C67A C68A C69A C70A -14.3(3) . .
C95A C68A C69A C70A 166.9(2) . .
C67A C68A C69A C68A 165.8(3) . 2_655
C95A C68A C69A C68A -13.1(2) . 2_655
C68A C69A C70A C65A -171.7(2) 2_655 .
C68A C69A C70A C65A 8.3(2) . .
C68A C69A C70A C65A 8.3(2) 2_655 2_655
C68A C69A C70A C65A -171.7(2) . 2_655
C66A C65A C70A C69A 2.1(4) . .
C64A C65A C70A C69A 178.8(2) . .
C66A C65A C70A C65A -177.9(4) . 2_655
C64A C65A C70A C65A -1.2(2) . 2_655
C76A C71A C72A C73A 1.3(5) . .
O5A C71A C72A C73A 176.5(3) . .
C71A C72A C73A C74A -0.2(5) . .
C72A C73A C74A C75A -1.4(5) . .
C72A C73A C74A C77A -177.9(3) . .
C73A C74A C75A C76A 1.9(5) . .
C77A C74A C75A C76A 178.5(3) . .
C72A C71A C76A C75A -0.8(5) . .
O5A C71A C76A C75A -176.3(3) . .
C74A C75A C76A C71A -0.9(5) . .
C73A C74A C77A C79A -12.0(5) . .
C75A C74A C77A C79A 171.5(3) . .
C73A C74A C77A C78A -133.9(4) . .
C75A C74A C77A C78A 49.6(5) . .
C73A C74A C77A C80A 107.1(4) . .
C75A C74A C77A C80A -69.4(4) . .
O6A C82A C83A C84A 179.4(3) . .
C95A C82A C83A C84A 4.4(6) 1_545 .
C82A C83A C84A C96A -7.6(5) . .
C82A C83A C84A C60A 174.9(3) . .
O3A C60A C84A C83A 3.0(6) . .
N6A C60A C84A C83A -176.6(3) . .
O3A C60A C84A C96A -174.5(3) . .
N6A C60A C84A C96A 5.9(5) . .
C90A C85A C86A C87A -2.8(5) . .
O6A C85A C86A C87A -178.9(3) . .
C85A C86A C87A C88A -0.5(5) . .
C86A C87A C88A C89A 2.7(5) . .
C86A C87A C88A C91A -177.4(3) . .
C87A C88A C89A C90A -1.6(5) . .
C91A C88A C89A C90A 178.5(3) . .
C88A C89A C90A C85A -1.6(6) . .
C86A C85A C90A C89A 3.8(5) . .
O6A C85A C90A C89A 179.7(3) . .
C87A C88A C91A C93A 3.5(5) . .
C89A C88A C91A C93A -176.6(3) . .
C87A C88A C91A C94A 123.7(4) . .
C89A C88A C91A C94A -56.4(5) . .
C87A C88A C91A C92A -117.5(4) . .
C89A C88A C91A C92A 62.4(4) . .
C95A C81A C95A C82A 165.4(4) 2_655 1_565
C96A C81A C95A C82A -14.6(4) 1_565 1_565
C95A C81A C95A C68A -13.1(2) 2_655 .
C96A C81A C95A C68A 166.9(2) 1_565 .
C67A C68A C95A C82A 28.8(6) . 1_565
C69A C68A C95A C82A -152.4(3) . 1_565
C67A C68A C95A C81A -152.8(3) . .
C69A C68A C95A C81A 26.0(4) . .
C83A C84A C96A C84A 179.5(4) . 2_655
C60A C84A C96A C84A -3.0(2) . 2_655
C83A C84A C96A C81A -0.5(4) . 1_545
C60A C84A C96A C81A 177.0(2) . 1_545
C6B C1B C2B C9B 0.2(7) . .
C5B C1B C2B C9B 142.9(5) . .
C6B C1B C2B C3B -141.7(5) . .
C5B C1B C2B C3B 1.0(5) . .
C9B C2B C3B C12B -0.7(7) . .
C1B C2B C3B C12B 140.9(5) . .
C9B C2B C3B C4B -142.1(5) . .
C1B C2B C3B C4B -0.5(5) . .
C12B C3B C4B C15B -0.2(7) . .
C2B C3B C4B C15B 142.1(5) . .
C12B C3B C4B C5B -142.5(5) . .
C2B C3B C4B C5B -0.2(5) . .
C6B C1B C5B C18B 0.7(7) . .
C2B C1B C5B C18B -143.0(5) . .
C6B C1B C5B C4B 142.6(5) . .
C2B C1B C5B C4B -1.1(5) . .
C15B C4B C5B C18B 1.0(8) . .
C3B C4B C5B C18B 142.9(5) . .
C15B C4B C5B C1B -141.2(5) . .
C3B C4B C5B C1B 0.8(5) . .
C2B C1B C6B C20B 138.1(5) . .
C5B C1B C6B C20B -0.2(7) . .
C2B C1B C6B C7B -0.4(7) . .
C5B C1B C6B C7B -138.8(5) . .
C1B C6B C7B C8B -0.1(8) . .
C20B C6B C7B C8B -142.5(5) . .
C1B C6B C7B C28B 141.8(5) . .
C20B C6B C7B C28B -0.6(5) . .
C6B C7B C8B C9B 0.8(8) . .
C28B C7B C8B C9B -136.4(6) . .
C6B C7B C8B C21B 138.6(6) . .
C28B C7B C8B C21B 1.4(8) . .
C3B C2B C9B C10B -0.4(7) . .
C1B C2B C9B C10B -139.4(5) . .
C3B C2B C9B C8B 139.4(5) . .
C1B C2B C9B C8B 0.4(7) . .
C7B C8B C9B C2B -1.0(8) . .
C21B C8B C9B C2B -143.4(5) . .
C7B C8B C9B C10B 142.4(6) . .
C21B C8B C9B C10B 0.0(6) . .
C2B C9B C10B C11B 1.2(8) . .
C8B C9B C10B C11B -142.0(6) . .
C2B C9B C10B C22B 142.8(5) . .
C8B C9B C10B C22B -0.5(6) . .
C9B C10B C11B C12B -0.9(8) . .
C22B C10B C11B C12B -138.3(5) . .
C9B C10B C11B C23B 137.2(6) . .
C22B C10B C11B C23B -0.2(7) . .
C2B C3B C12B C13B -137.6(5) . .
C4B C3B C12B C13B -0.1(7) . .
C2B C3B C12B C11B 1.0(7) . .
C4B C3B C12B C11B 138.4(5) . .
C10B C11B C12B C3B -0.2(7) . .
C23B C11B C12B C3B -142.8(5) . .
C10B C11B C12B C13B 142.7(5) . .
C23B C11B C12B C13B 0.1(5) . .
C3B C12B C13B C14B -0.9(7) . .
C11B C12B C13B C14B -143.4(5) . .
C3B C12B C13B C24B 142.5(5) . .
C11B C12B C13B C24B 0.0(5) . .
C12B C13B C14B C15B 2.3(7) . .
C24B C13B C14B C15B -137.0(5) . .
C12B C13B C14B C25B 138.5(5) . .
C24B C13B C14B C25B -0.7(7) . .
C3B C4B C15B C14B 1.5(8) . .
C5B C4B C15B C14B 138.1(6) . .
C3B C4B C15B C16B -139.3(5) . .
C5B C4B C15B C16B -2.6(8) . .
C13B C14B C15B C4B -2.5(8) . .
C25B C14B C15B C4B -143.5(5) . .
C13B C14B C15B C16B 140.9(5) . .
C25B C14B C15B C16B 0.0(6) . .
C4B C15B C16B C17B 2.7(8) . .
C14B C15B C16B C17B -141.2(5) . .
C4B C15B C16B C26B 143.9(5) . .
C14B C15B C16B C26B -0.1(6) . .
C26B C16B C17B C29B 1.8(8) . 2_655
C15B C16B C17B C29B 137.9(6) . 2_655
C26B C16B C17B C18B -137.3(6) . .
C15B C16B C17B C18B -1.2(8) . .
C1B C5B C18B C19B -1.4(7) . .
C4B C5B C18B C19B -138.8(5) . .
C1B C5B C18B C17B 138.0(5) . .
C4B C5B C18B C17B 0.6(8) . .
C16B C17B C18B C5B -0.5(8) . .
C29B C17B C18B C5B -143.8(5) 2_655 .
C16B C17B C18B C19B 142.3(5) . .
C29B C17B C18B C19B -1.0(6) 2_655 .
C5B C18B C19B C20B 1.7(8) . .
C17B C18B C19B C20B -140.6(5) . .
C5B C18B C19B C30B 143.4(5) . .
C17B C18B C19B C30B 1.1(6) . .
C18B C19B C20B C6B -1.3(7) . .
C30B C19B C20B C6B -138.1(5) . .
C18B C19B C20B C27B 136.6(5) . .
C30B C19B C20B C27B -0.2(7) . .
C1B C6B C20B C19B 0.6(7) . .
C7B C6B C20B C19B 142.6(5) . .
C1B C6B C20B C27B -141.9(5) . .
C7B C6B C20B C27B 0.2(5) . .
C7B C8B C21B C29B -0.6(8) . .
C9B C8B C21B C29B 142.7(6) . .
C7B C8B C21B C22B -142.9(6) . .
C9B C8B C21B C22B 0.5(6) . .
C29B C21B C22B C26B 1.0(9) . 2_655
C8B C21B C22B C26B 141.9(6) . 2_655
C29B C21B C22B C10B -141.7(6) . .
C8B C21B C22B C10B -0.8(6) . .
C11B C10B C22B C26B 0.3(8) . 2_655
C9B C10B C22B C26B -142.2(6) . 2_655
C11B C10B C22B C21B 143.3(5) . .
C9B C10B C22B C21B 0.8(6) . .
C10B C11B C23B C25B -0.4(8) . 2_655
C12B C11B C23B C25B 142.5(5) . 2_655
C10B C11B C23B C24B -143.0(5) . .
C12B C11B C23B C24B -0.1(5) . .
C25B C23B C24B C24B 0.5(7) 2_655 2_655
C11B C23B C24B C24B 142.4(4) . 2_655
C25B C23B C24B C13B -141.8(5) 2_655 .
C11B C23B C24B C13B 0.1(5) . .
C14B C13B C24B C24B -0.6(6) . 2_655
C12B C13B C24B C24B -143.8(4) . 2_655
C14B C13B C24B C23B 143.1(5) . .
C12B C13B C24B C23B -0.1(5) . .
C13B C14B C25B C23B 2.0(7) . 2_655
C15B C14B C25B C23B 143.9(5) . 2_655
C13B C14B C25B C26B -141.8(5) . .
C15B C14B C25B C26B 0.1(6) . .
C17B C16B C26B C22B -1.8(8) . 2_655
C15B C16B C26B C22B -143.3(5) . 2_655
C17B C16B C26B C25B 141.6(5) . .
C15B C16B C26B C25B 0.1(6) . .
C23B C25B C26B C22B -0.8(8) 2_655 2_655
C14B C25B C26B C22B 142.8(6) . 2_655
C23B C25B C26B C16B -143.7(5) 2_655 .
C14B C25B C26B C16B -0.1(6) . .
C19B C20B C27B C27B 1.9(6) . 2_655
C6B C20B C27B C27B 144.0(4) . 2_655
C19B C20B C27B C28B -141.8(5) . .
C6B C20B C27B C28B 0.3(5) . .
C27B C27B C28B C30B 0.2(7) 2_655 2_655
C20B C27B C28B C30B 141.9(5) . 2_655
C27B C27B C28B C7B -142.4(4) 2_655 .
C20B C27B C28B C7B -0.6(5) . .
C8B C7B C28B C30B -0.8(8) . 2_655
C6B C7B C28B C30B -143.1(5) . 2_655
C8B C7B C28B C27B 142.9(5) . .
C6B C7B C28B C27B 0.7(5) . .
C22B C21B C29B C17B -1.0(8) . 2_655
C8B C21B C29B C17B -138.2(6) . 2_655
C22B C21B C29B C30B 136.5(6) . 2_655
C8B C21B C29B C30B -0.7(8) . 2_655
C20B C19B C30B C28B -1.6(7) . 2_655
C18B C19B C30B C28B -144.4(5) . 2_655
C20B C19B C30B C29B 142.0(5) . 2_655
C18B C19B C30B C29B -0.8(6) . 2_655
C6S C1S C2S C3S -0.2(7) . .
C8S C1S C2S C3S -178.6(4) . .
C1S C2S C3S C4S -0.3(7) . .
C2S C3S C4S C5S 0.7(7) . .
C2S C3S C4S C7S 178.7(4) . .
C3S C4S C5S C6S -0.4(6) . .
C7S C4S C5S C6S -178.5(4) . .
C4S C5S C6S C1S -0.1(7) . .
C2S C1S C6S C5S 0.5(7) . .
C8S C1S C6S C5S 178.8(4) . .
C6T C1T C2T C3T 0.1(6) . .
C7T C1T C2T C3T -179.1(4) . .
C1T C2T C3T C4T 1.7(7) . .
C2T C3T C4T C5T -2.1(6) . .
C2T C3T C4T C8T 178.2(4) . .
C3T C4T C5T C6T 0.7(6) . .
C8T C4T C5T C6T -179.5(4) . .
C4T C5T C6T C1T 1.1(6) . .
C2T C1T C6T C5T -1.5(6) . .
C7T C1T C6T C5T 177.7(4) . .
C6U C1U C2U C3U 1.7(7) . .
C7U C1U C2U C3U -176.8(5) . .
C1U C2U C3U C4U -1.3(8) . .
C2U C3U C4U C5U -0.1(7) . .
C2U C3U C4U C8U -179.6(5) . .
C3U C4U C5U C6U 0.9(7) . .
C8U C4U C5U C6U -179.5(4) . .
C4U C5U C6U C1U -0.4(7) . .
C2U C1U C6U C5U -0.9(7) . .
C7U C1U C6U C5U 177.7(5) . .
C6V C1V C2V C3V 0.5(7) . .
C8V C1V C2V C3V -179.4(4) . .
C1V C2V C3V C4V -0.8(7) . .
C2V C3V C4V C5V 0.5(7) . .
C2V C3V C4V C7V -178.2(5) . .
C3V C4V C5V C6V 0.1(7) . .
C7V C4V C5V C6V 178.7(4) . .
C2V C1V C6V C5V 0.1(7) . .
C8V C1V C6V C5V 180.0(4) . .
C4V C5V C6V C1V -0.4(7) . .
C6W C1W C2W C3W -0.6(6) . .
C7W C1W C2W C3W 177.8(4) . .
C1W C2W C3W C4W -0.4(7) . .
C2W C3W C4W C5W 1.5(6) . .
C2W C3W C4W C8W 180.0(4) . .
C3W C4W C5W C6W -1.7(6) . .
C8W C4W C5W C6W 179.8(4) . .
C4W C5W C6W C1W 0.8(7) . .
C2W C1W C6W C5W 0.5(6) . .
C7W C1W C6W C5W -178.0(4) . .
C6X C1X C2X C3X -1.1(16) . .
C7X C1X C2X C3X -180.0(11) . .
C1X C2X C3X C4X 0.6(19) . .
C2X C3X C4X C5X -0.8(17) . .
C2X C3X C4X C8X -179.0(11) . .
C3X C4X C5X C6X 1.7(12) . .
C8X C4X C5X C6X 179.8(8) . .
C4X C5X C6X C1X -2.2(13) . .
C2X C1X C6X C5X 1.9(15) . .
C7X C1X C6X C5X -179.2(8) . .
C6X' C1X' C2X' C3X' 1(5) . .
C7X' C1X' C2X' C3X' -176(3) . .
C1X' C2X' C3X' C4X' -4(6) . .
C2X' C3X' C4X' C5X' 4(6) . .
C2X' C3X' C4X' C8X' -176(3) . .
C3X' C4X' C5X' C6X' -2(7) . .
C8X' C4X' C5X' C6X' 179(4) . .
C4X' C5X' C6X' C1X' -1(7) . .
C2X' C1X' C6X' C5X' 2(6) . .
C7X' C1X' C6X' C5X' 179(4) . .
C6Y C1Y C2Y C3Y 1.2(8) . .
C7Y C1Y C2Y C3Y 179.4(6) . .
C1Y C2Y C3Y C4Y -0.8(9) . .
C2Y C3Y C4Y C5Y 0.1(8) . .
C2Y C3Y C4Y C8Y 179.3(5) . .
C3Y C4Y C5Y C6Y 0.0(8) . .
C8Y C4Y C5Y C6Y -179.1(5) . .
C4Y C5Y C6Y C1Y 0.4(8) . .
C2Y C1Y C6Y C5Y -1.0(8) . .
C7Y C1Y C6Y C5Y -179.3(5) . .
C6Z C1Z C2Z C3Z 3.6(9) . .
C7Z C1Z C2Z C3Z -176.3(6) . .
C1Z C2Z C3Z C4Z -2.3(9) . .
C2Z C3Z C4Z C5Z 1.0(9) . .
C2Z C3Z C4Z C8Z 179.6(6) . .
C3Z C4Z C5Z C6Z -1.3(10) . .
C8Z C4Z C5Z C6Z -179.8(7) . .
C2Z C1Z C6Z C5Z -4.0(12) . .
C7Z C1Z C6Z C5Z 175.9(8) . .
C4Z C5Z C6Z C1Z 3.0(13) . .
C16A C1A N1A C4A -179.9(3) 2_655 .
C2A C1A N1A C4A -1.4(4) . .
C16A C1A N1A Zn2 8.1(5) 2_655 .
C2A C1A N1A Zn2 -173.4(2) . .
C5A C4A N1A C1A -174.5(3) . .
C3A C4A N1A C1A 3.1(4) . .
C5A C4A N1A Zn2 -2.9(5) . .
C3A C4A N1A Zn2 174.7(2) . .
C16A C15A N2A C12A 178.3(3) . .
C14A C15A N2A C12A -0.7(4) . .
C16A C15A N2A Zn2 -15.2(5) . .
C14A C15A N2A Zn2 165.8(2) . .
C5A C12A N2A C15A 175.7(3) . .
C13A C12A N2A C15A -0.6(4) . .
C5A C12A N2A Zn2 9.9(5) . .
C13A C12A N2A Zn2 -166.4(2) . .
C47A C38A N3A C41A 178.3(3) 2_655 .
C39A C38A N3A C41A 1.0(3) . .
C47A C38A N3A Zn1 -9.1(4) 2_655 .
C39A C38A N3A Zn1 173.6(2) . .
C42A C41A N3A C38A 177.6(3) . .
C40A C41A N3A C38A -2.5(3) . .
C42A C41A N3A Zn1 5.2(5) . .
C40A C41A N3A Zn1 -174.9(2) . .
C47A C46A N4A C43A -177.8(3) . .
C45A C46A N4A C43A -0.5(3) . .
C47A C46A N4A Zn1 11.2(4) . .
C45A C46A N4A Zn1 -171.6(2) . .
C42A C43A N4A C46A -175.3(3) . .
C44A C43A N4A C46A 1.1(3) . .
C42A C43A N4A Zn1 -4.5(4) . .
C44A C43A N4A Zn1 172.0(2) . .
C58A C57A N5A C57A -0.4(3) . 2_655
C58A C57A N5A Zn2 179.6(3) . .
O3A C60A N6A C60A 177.6(4) . 2_655
C84A C60A N6A C60A -2.9(2) . 2_655
O3A C60A N6A C59A -2.4(4) . .
C84A C60A N6A C59A 177.1(2) . .
C58A C59A N6A C60A 102.2(2) 2_655 .
C58A C59A N6A C60A -77.8(2) . .
C58A C59A N6A C60A -77.8(2) 2_655 2_655
C58A C59A N6A C60A 102.2(2) . 2_655
C62A C61A N7A C61A 0.8(2) . 2_655
C62A C61A N7A Zn1 -179.2(2) . .
O4A C64A N8A C64A 179.5(4) . 2_655
C65A C64A N8A C64A -1.1(2) . 2_655
O4A C64A N8A C63A -0.5(4) . .
C65A C64A N8A C63A 178.9(2) . .
C62A C63A N8A C64A -120.2(2) . 2_655
C62A C63A N8A C64A 59.8(2) 2_655 2_655
C62A C63A N8A C64A 59.8(2) . .
C62A C63A N8A C64A -120.2(2) 2_655 .
C9A C8A O1A C26A -159.9(3) . .
C7A C8A O1A C26A 20.4(5) . .
C27A C26A O1A C8A 161.6(3) . .
C33A C32A O2A C31A -179.3(3) . .
C37A C32A O2A C31A 0.6(5) . .
C30A C31A O2A C32A 174.7(3) . .
C66A C67A O5A C71A 45.9(4) . .
C68A C67A O5A C71A -140.2(3) . .
C72A C71A O5A C67A 28.8(5) . .
C76A C71A O5A C67A -155.8(3) . .
C95A C82A O6A C85A -143.2(3) 1_545 .
C83A C82A O6A C85A 41.7(4) . .
C86A C85A O6A C82A -149.0(3) . .
C90A C85A O6A C82A 35.0(5) . .
