#------------------------------------------------------------------------------
#$Date: 2017-05-05 06:20:19 +0300 (Fri, 05 May 2017) $
#$Revision: 196215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/00/7120083.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_7120083
loop_
_publ_author_name
'Wright, James S.'
'Metherell, Alexander J.'
'Cullen, William M.'
'Piper, Jerico R.'
'Dawson, Robert'
'Ward, Michael D.'
_publ_section_title
;
 Highly selective CO2vs. N2 adsorption in the cavity of a molecular
 coordination cage.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4398
_journal_page_last               4401
_journal_paper_doi               10.1039/c7cc01959a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C180.5 H163 B8 Co4 F32 N36 O15.5 S'
_chemical_formula_weight         4046.72
_chemical_properties_physical    ', Efflorescent'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.279(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.523(4)
_cell_length_b                   39.478(5)
_cell_length_c                   42.338(7)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      2.30
_cell_volume                     44158(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57443
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        17.283
_diffrn_reflns_theta_max         17.283
_diffrn_reflns_theta_min         0.927
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             16592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1934
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     2551
_refine_ls_restrained_S_all      1.988
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1637
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4755
_refine_ls_wR_factor_ref         0.5147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7973
_reflns_number_total             12916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01959a2.cif
_cod_data_source_block           c2ctry2_a_sqd
_cod_original_cell_volume        44159(12)
_cod_original_formula_sum        'C180.50 H163 B8 Co4 F32 N36 O15.50 S'
_cod_database_code               7120083
_shelx_shelxl_version_number     2014/7
_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   0.888
_shelx_estimated_absorpt_t_max   0.922
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
Co1 Co 0.59042(10) 0.75845(7) 1.04112(7) 0.0779(12) Uani 1 1 d . . . . .
Co2 Co 0.40292(11) 0.53854(7) 1.12429(9) 0.0968(13) Uani 1 1 d . . . . .
Co3 Co 0.31969(13) 0.75729(9) 0.78401(9) 0.1112(14) Uani 1 1 d . . . . .
Co4 Co 0.12335(12) 0.53561(8) 0.87153(8) 0.1026(13) Uani 1 1 d . . . . .
N11A N 0.6319(5) 0.8032(3) 1.0615(4) 0.103(4) Uani 1 1 d G U . . .
C12A C 0.6236(4) 0.8155(3) 1.0903(4) 0.100(4) Uani 1 1 d G U . . .
C13A C 0.6541(5) 0.8411(4) 1.1079(3) 0.115(5) Uani 1 1 d DG U . . .
H13A H 0.6485 0.8495 1.1275 0.138 Uiso 1 1 calc R U . . .
C14A C 0.6930(5) 0.8545(3) 1.0966(4) 0.139(5) Uani 1 1 d DG U . . .
C15A C 0.7013(5) 0.8421(4) 1.0678(4) 0.129(6) Uani 1 1 d DG U . . .
H15A H 0.7278 0.8512 1.0601 0.155 Uiso 1 1 calc R U . . .
C16A C 0.6708(5) 0.8165(4) 1.0503(3) 0.118(5) Uani 1 1 d G U . . .
H16A H 0.6765 0.8081 1.0306 0.142 Uiso 1 1 calc R U . . .
C17A C 0.7258(9) 0.8834(6) 1.1157(6) 0.180(7) Uani 1 1 d D U . . .
H17A H 0.7023 0.9030 1.1122 0.216 Uiso 1 1 calc R U . . .
H17B H 0.7317 0.8769 1.1390 0.216 Uiso 1 1 calc R U . . .
O18A O 0.7692(8) 0.8970(7) 1.1148(7) 0.258(10) Uani 1 1 d D U . . .
H18A H 0.7761 0.8910 1.0975 0.387 Uiso 1 1 calc R U . . .
N21A N 0.5193(4) 0.7644(3) 1.0933(3) 0.070(3) Uani 1 1 d G U . . .
N22A N 0.5587(5) 0.7748(3) 1.0799(3) 0.074(4) Uani 1 1 d G U . . .
C23A C 0.5859(4) 0.8013(3) 1.1000(4) 0.087(4) Uani 1 1 d G U . . .
C24A C 0.5632(5) 0.8072(3) 1.1257(3) 0.088(4) Uani 1 1 d G U . . .
H24A H 0.5737 0.8236 1.1428 0.105 Uiso 1 1 calc R U . . .
C25A C 0.5220(5) 0.7844(3) 1.1216(3) 0.080(4) Uani 1 1 d G U . . .
H25A H 0.5002 0.7827 1.1354 0.096 Uiso 1 1 calc R U . . .
C26A C 0.4901(7) 0.7366(4) 1.0810(5) 0.064(4) Uani 1 1 d . U . . .
H26A H 0.4860 0.7354 1.0571 0.077 Uiso 1 1 calc R U . . .
H26B H 0.4561 0.7401 1.0841 0.077 Uiso 1 1 calc R U . . .
N31A N 0.3568(4) 0.5025(3) 1.0915(3) 0.097(4) Uani 1 1 d G U . . .
C32A C 0.3721(4) 0.4966(3) 1.0633(4) 0.092(4) Uani 1 1 d G U . . .
C33A C 0.3462(4) 0.4732(3) 1.0401(3) 0.095(5) Uani 1 1 d DG U . . .
H33A H 0.3566 0.4691 1.0209 0.115 Uiso 1 1 calc R U . . .
C34A C 0.3050(4) 0.4558(3) 1.0451(3) 0.108(5) Uani 1 1 d DG U . . .
C35A C 0.2898(4) 0.4617(3) 1.0732(3) 0.105(5) Uani 1 1 d DG U . . .
H35A H 0.2616 0.4498 1.0766 0.127 Uiso 1 1 calc R U . . .
C36A C 0.3157(5) 0.4851(3) 1.0964(3) 0.100(5) Uani 1 1 d G U . . .
H36A H 0.3053 0.4892 1.1157 0.120 Uiso 1 1 calc R U . . .
C37A C 0.2762(7) 0.4314(4) 1.0194(5) 0.120(6) Uani 1 1 d D U . . .
H37A H 0.2538 0.4445 1.0011 0.144 Uiso 1 1 calc R U . . .
H37B H 0.3006 0.4189 1.0105 0.144 Uiso 1 1 calc R U . . .
O38A O 0.2456(6) 0.4069(4) 1.0309(5) 0.148(6) Uani 1 1 d D U . . .
H38A H 0.2155 0.4137 1.0263 0.221 Uiso 1 1 calc R U . . .
N41A N 0.4789(4) 0.5491(3) 1.0758(3) 0.085(4) Uani 1 1 d G U . . .
N42A N 0.4353(5) 0.5365(3) 1.0836(3) 0.090(4) Uani 1 1 d G U . . .
C43A C 0.4120(4) 0.5121(3) 1.0595(4) 0.091(4) Uani 1 1 d G U . . .
C44A C 0.4412(5) 0.5095(3) 1.0367(3) 0.087(4) Uani 1 1 d G U . . .
H44A H 0.4342 0.4951 1.0180 0.105 Uiso 1 1 calc R U . . .
C45A C 0.4825(4) 0.5324(4) 1.0468(3) 0.088(4) Uani 1 1 d G U . . .
H45A H 0.5080 0.5359 1.0360 0.106 Uiso 1 1 calc R U . . .
C46A C 0.5115(7) 0.5777(4) 1.0921(5) 0.084(4) Uani 1 1 d . U . . .
H46A H 0.5447 0.5763 1.0874 0.101 Uiso 1 1 calc R U . . .
H46B H 0.5173 0.5762 1.1162 0.101 Uiso 1 1 calc R U . . .
C51A C 0.5110(4) 0.70155(19) 1.0968(2) 0.063(4) Uani 1 1 d G U . . .
C52A C 0.5562(4) 0.7002(2) 1.1218(2) 0.071(4) Uani 1 1 d G U . . .
H52A H 0.5722 0.7205 1.1314 0.086 Uiso 1 1 calc R U . . .
C53A C 0.5781(3) 0.6690(3) 1.1327(2) 0.074(4) Uani 1 1 d G U . . .
H53A H 0.6089 0.6681 1.1498 0.089 Uiso 1 1 calc R U . . .
C54A C 0.5547(3) 0.6393(2) 1.1187(2) 0.070(4) Uani 1 1 d G U . . .
H54A H 0.5697 0.6180 1.1262 0.084 Uiso 1 1 calc R U . . .
C55A C 0.5095(3) 0.64064(19) 1.09370(19) 0.066(4) Uani 1 1 d G U . . .
C56A C 0.4877(3) 0.67178(19) 1.08273(18) 0.064(4) Uani 1 1 d G U . . .
C61A C 0.4425(3) 0.6732(2) 1.0577(2) 0.069(4) Uani 1 1 d G U . . .
H61A H 0.4276 0.6945 1.0502 0.083 Uiso 1 1 calc R U . . .
C62A C 0.4192(3) 0.6434(3) 1.0437(2) 0.069(4) Uani 1 1 d G U . . .
H62A H 0.3883 0.6443 1.0266 0.082 Uiso 1 1 calc R U . . .
C63A C 0.4410(4) 0.6123(2) 1.0546(3) 0.070(4) Uani 1 1 d G U . . .
H63A H 0.4251 0.5919 1.0451 0.084 Uiso 1 1 calc R U . . .
C64A C 0.4862(4) 0.61088(19) 1.0797(3) 0.072(4) Uani 1 1 d G U . . .
N11B N 0.6436(5) 0.7259(4) 1.0765(4) 0.116(5) Uani 1 1 d G U . . .
C12B C 0.6315(5) 0.6919(4) 1.0699(3) 0.111(5) Uani 1 1 d G U . . .
C13B C 0.6611(5) 0.6669(3) 1.0892(4) 0.126(5) Uani 1 1 d DG U . . .
H13B H 0.6529 0.6437 1.0847 0.152 Uiso 1 1 calc R U . . .
C14B C 0.7028(5) 0.6758(3) 1.1150(3) 0.145(5) Uani 1 1 d DG U . . .
C15B C 0.7148(5) 0.7098(4) 1.1216(4) 0.135(6) Uani 1 1 d DG U . . .
H15B H 0.7433 0.7159 1.1392 0.161 Uiso 1 1 calc R U . . .
C16B C 0.6852(6) 0.7348(3) 1.1023(4) 0.126(5) Uani 1 1 d G U . . .
H16B H 0.6935 0.7580 1.1068 0.151 Uiso 1 1 calc R U . . .
C17B C 0.7346(9) 0.6480(5) 1.1367(6) 0.173(7) Uani 1 1 d D U . . .
H17C H 0.7155 0.6379 1.1510 0.207 Uiso 1 1 calc R U . . .
H17D H 0.7422 0.6298 1.1227 0.207 Uiso 1 1 calc R U . . .
O18B O 0.7768(10) 0.6616(6) 1.1547(8) 0.244(10) Uani 1 1 d D U . . .
H18B H 0.7988 0.6465 1.1609 0.365 Uiso 1 1 calc R U . . .
N21B N 0.5151(5) 0.6934(3) 1.0076(3) 0.088(4) Uani 1 1 d G U . . .
N22B N 0.5567(5) 0.7097(2) 1.0300(3) 0.089(4) Uani 1 1 d G U . . .
C23B C 0.5903(4) 0.6842(4) 1.0472(3) 0.098(4) Uani 1 1 d G U . . .
C24B C 0.5695(6) 0.6522(3) 1.0354(4) 0.095(5) Uani 1 1 d G U . . .
H24B H 0.5841 0.6308 1.0426 0.114 Uiso 1 1 calc R U . . .
C25B C 0.5230(5) 0.6578(3) 1.0109(3) 0.090(4) Uani 1 1 d G U . . .
H25B H 0.5011 0.6408 0.9989 0.108 Uiso 1 1 calc R U . . .
C26B C 0.4788(8) 0.7130(5) 0.9875(5) 0.082(4) Uani 1 1 d . U . . .
H26C H 0.4778 0.7349 0.9988 0.098 Uiso 1 1 calc R U . . .
H26D H 0.4457 0.7018 0.9848 0.098 Uiso 1 1 calc R U . . .
N31B N 0.2719(5) 0.7983(3) 0.7613(3) 0.096(4) Uani 1 1 d G U . . .
C32B C 0.2884(4) 0.8302(4) 0.7734(3) 0.097(4) Uani 1 1 d G U . . .
C33B C 0.2605(4) 0.8588(3) 0.7602(3) 0.093(5) Uani 1 1 d DG U . . .
H33B H 0.2718 0.8806 0.7685 0.112 Uiso 1 1 calc R U . . .
C34B C 0.2161(4) 0.8554(3) 0.7348(3) 0.094(4) Uani 1 1 d DG U . . .
C35B C 0.1996(4) 0.8234(3) 0.7226(3) 0.100(5) Uani 1 1 d DG U . . .
H35B H 0.1693 0.8211 0.7052 0.120 Uiso 1 1 calc R U . . .
C36B C 0.2275(5) 0.7949(3) 0.7358(3) 0.101(5) Uani 1 1 d G U . . .
H36B H 0.2162 0.7730 0.7275 0.121 Uiso 1 1 calc R U . . .
C37B C 0.1851(6) 0.8862(4) 0.7214(4) 0.103(5) Uani 1 1 d D U . . .
H37C H 0.1740 0.8969 0.7393 0.124 Uiso 1 1 calc R U . . .
H37D H 0.2068 0.9026 0.7140 0.124 Uiso 1 1 calc R U . . .
O38B O 0.1407(6) 0.8790(5) 0.6940(4) 0.134(6) Uani 1 1 d D U . . .
H38B H 0.1494 0.8772 0.6766 0.201 Uiso 1 1 calc R U . . .
N41B N 0.4031(5) 0.8085(4) 0.8302(3) 0.117(4) Uani 1 1 d G U . . .
N42B N 0.3564(5) 0.8013(3) 0.8065(3) 0.111(4) Uani 1 1 d G U . . .
C43B C 0.3320(4) 0.8326(4) 0.7955(4) 0.109(4) Uani 1 1 d G U . . .
C44B C 0.3637(6) 0.8591(3) 0.8124(4) 0.113(5) Uani 1 1 d G U . . .
H44B H 0.3567 0.8827 0.8098 0.136 Uiso 1 1 calc R U . . .
C45B C 0.4076(5) 0.8442(4) 0.8338(4) 0.119(5) Uani 1 1 d G U . . .
H45B H 0.4352 0.8561 0.8481 0.143 Uiso 1 1 calc R U . . .
C46B C 0.4402(8) 0.7856(6) 0.8509(6) 0.111(5) Uani 1 1 d . U . . .
H46C H 0.4740 0.7961 0.8555 0.133 Uiso 1 1 calc R U . . .
H46D H 0.4409 0.7645 0.8384 0.133 Uiso 1 1 calc R U . . .
C51B C 0.4838(4) 0.7205(3) 0.9539(2) 0.080(4) Uani 1 1 d G U . . .
C52B C 0.5231(4) 0.7053(3) 0.9445(3) 0.083(4) Uani 1 1 d G U . . .
H52B H 0.5442 0.6891 0.9585 0.100 Uiso 1 1 calc R U . . .
C53B C 0.5316(4) 0.7137(3) 0.9146(3) 0.086(4) Uani 1 1 d G U . . .
H53B H 0.5584 0.7033 0.9082 0.103 Uiso 1 1 calc R U . . .
C54B C 0.5008(4) 0.7374(3) 0.8941(3) 0.089(5) Uani 1 1 d G U . . .
H54B H 0.5066 0.7431 0.8737 0.106 Uiso 1 1 calc R U . . .
C55B C 0.4615(3) 0.7527(2) 0.9036(2) 0.087(4) Uani 1 1 d G U . . .
C56B C 0.4531(3) 0.7442(2) 0.9335(2) 0.083(4) Uani 1 1 d G U . . .
C61B C 0.4138(4) 0.7595(3) 0.9429(3) 0.084(4) Uani 1 1 d G U . . .
H61B H 0.4080 0.7537 0.9633 0.101 Uiso 1 1 calc R U . . .
C62B C 0.3830(4) 0.7832(3) 0.9224(3) 0.091(5) Uani 1 1 d G U . . .
H62B H 0.3562 0.7936 0.9289 0.109 Uiso 1 1 calc R U . . .
C63B C 0.3915(4) 0.7916(3) 0.8925(3) 0.097(5) Uani 1 1 d G U . . .
H63B H 0.3704 0.8078 0.8785 0.116 Uiso 1 1 calc R U . . .
C64B C 0.4307(4) 0.7764(3) 0.8831(2) 0.098(4) Uani 1 1 d G U . . .
N11C N 0.4455(5) 0.5801(3) 1.1507(3) 0.097(4) Uani 1 1 d G U . . .
C12C C 0.4244(4) 0.6119(3) 1.1417(3) 0.089(4) Uani 1 1 d G U . . .
C13C C 0.4491(4) 0.6408(3) 1.1569(3) 0.092(5) Uani 1 1 d DG U . . .
H13C H 0.4347 0.6625 1.1507 0.110 Uiso 1 1 calc R U . . .
C14C C 0.4950(4) 0.6379(3) 1.1811(3) 0.098(4) Uani 1 1 d DG U . . .
C15C C 0.5161(4) 0.6061(3) 1.1902(3) 0.100(5) Uani 1 1 d DG U . . .
H15C H 0.5474 0.6041 1.2067 0.120 Uiso 1 1 calc R U . . .
C16C C 0.4913(5) 0.5772(2) 1.1750(3) 0.099(5) Uani 1 1 d G U . . .
H16C H 0.5057 0.5555 1.1811 0.119 Uiso 1 1 calc R U . . .
C17C C 0.5225(6) 0.6698(4) 1.1978(5) 0.107(5) Uani 1 1 d D U . . .
H17E H 0.5205 0.6873 1.1807 0.128 Uiso 1 1 calc R U . . .
H17F H 0.5044 0.6786 1.2132 0.128 Uiso 1 1 calc R U . . .
O18C O 0.5706(6) 0.6654(4) 1.2141(5) 0.143(6) Uani 1 1 d D U . . .
H18C H 0.5798 0.6458 1.2104 0.215 Uiso 1 1 calc R U . . .
N21C N 0.3054(5) 0.5910(3) 1.0849(3) 0.098(4) Uani 1 1 d G U . . .
N22C N 0.3530(5) 0.5819(3) 1.1066(4) 0.090(4) Uani 1 1 d G U . . .
C23C C 0.3782(4) 0.6121(4) 1.1203(3) 0.093(4) Uani 1 1 d G U . . .
C24C C 0.3462(6) 0.6399(3) 1.1071(4) 0.100(5) Uani 1 1 d G U . . .
H24C H 0.3537 0.6631 1.1120 0.120 Uiso 1 1 calc R U . . .
C25C C 0.3012(5) 0.6268(3) 1.0852(4) 0.102(5) Uani 1 1 d G U . . .
H25C H 0.2732 0.6398 1.0729 0.123 Uiso 1 1 calc R U . . .
C26C C 0.2735(8) 0.5669(5) 1.0680(6) 0.096(5) Uani 1 1 d . U . . .
H26E H 0.2383 0.5747 1.0651 0.115 Uiso 1 1 calc R U . . .
H26F H 0.2784 0.5461 1.0815 0.115 Uiso 1 1 calc R U . . .
N31C N 0.0693(7) 0.4966(4) 0.8459(4) 0.156(6) Uani 1 1 d G U . . .
C32C C 0.0874(6) 0.4638(5) 0.8530(4) 0.149(5) Uani 1 1 d G U . . .
C33C C 0.0578(6) 0.4364(4) 0.8385(5) 0.164(6) Uani 1 1 d DG U . . .
H33C H 0.0702 0.4140 0.8433 0.196 Uiso 1 1 calc R U . . .
C34C C 0.0101(6) 0.4418(4) 0.8170(5) 0.179(6) Uani 1 1 d DG U . . .
C35C C -0.0081(6) 0.4746(4) 0.8099(5) 0.177(7) Uani 1 1 d DG U . . .
H35C H -0.0407 0.4783 0.7952 0.212 Uiso 1 1 calc R U . . .
C36C C 0.0216(7) 0.5020(3) 0.8244(5) 0.169(6) Uani 1 1 d G U . . .
H36C H 0.0092 0.5244 0.8196 0.203 Uiso 1 1 calc R U . . .
C37C C -0.0233(10) 0.4121(6) 0.8032(9) 0.190(7) Uani 0.5 1 d D U P A 1
H37E H -0.0127 0.4016 0.7849 0.228 Uiso 0.5 1 calc R U P A 1
H37F H -0.0211 0.3948 0.8204 0.228 Uiso 0.5 1 calc R U P A 1
O38C O -0.0749(12) 0.4250(10) 0.7913(12) 0.203(10) Uani 0.5 1 d D U P A 1
H38C H -0.0751 0.4425 0.7800 0.305 Uiso 0.5 1 calc R U P A 1
C39C C -0.0241(11) 0.4121(6) 0.8042(9) 0.190(7) Uani 0.5 1 d D U P A 2
H39A H -0.0068 0.3906 0.8128 0.228 Uiso 0.5 1 calc R U P A 2
H39B H -0.0555 0.4139 0.8112 0.228 Uiso 0.5 1 calc R U P A 2
O39C O -0.0357(18) 0.4132(11) 0.7685(9) 0.204(10) Uani 0.5 1 d D U P A 2
H39C H -0.0087 0.4147 0.7630 0.306 Uiso 0.5 1 calc R U P A 2
N41C N 0.2074(6) 0.4758(4) 0.9093(4) 0.125(4) Uani 1 1 d G U . . .
N42C N 0.1601(7) 0.4861(3) 0.8880(4) 0.124(5) Uani 1 1 d G U . . .
C43C C 0.1333(6) 0.4565(5) 0.8739(4) 0.136(5) Uani 1 1 d G U . . .
C44C C 0.1641(8) 0.4280(3) 0.8865(5) 0.137(6) Uani 1 1 d G U . . .
H44C H 0.1556 0.4049 0.8812 0.165 Uiso 1 1 calc R U . . .
C45C C 0.2099(6) 0.4399(4) 0.9084(4) 0.133(5) Uani 1 1 d G U . . .
H45C H 0.2374 0.4263 0.9204 0.160 Uiso 1 1 calc R U . . .
C46C C 0.2424(9) 0.4983(6) 0.9302(6) 0.115(5) Uani 1 1 d . U . . .
H46E H 0.2765 0.4879 0.9357 0.139 Uiso 1 1 calc R U . . .
H46F H 0.2436 0.5196 0.9181 0.139 Uiso 1 1 calc R U . . .
C51C C 0.2798(4) 0.5581(3) 1.0339(3) 0.094(4) Uani 1 1 d G U . . .
C52C C 0.3218(4) 0.5727(3) 1.0273(3) 0.099(5) Uani 1 1 d G U . . .
H52C H 0.3427 0.5879 1.0426 0.119 Uiso 1 1 calc R U . . .
C53C C 0.3333(4) 0.5651(3) 0.9981(4) 0.102(5) Uani 1 1 d G U . . .
H53C H 0.3620 0.5751 0.9935 0.122 Uiso 1 1 calc R U . . .
C54C C 0.3028(4) 0.5429(3) 0.9756(3) 0.101(5) Uani 1 1 d G U . . .
H54C H 0.3106 0.5377 0.9557 0.122 Uiso 1 1 calc R U . . .
C55C C 0.2608(4) 0.5283(2) 0.9823(2) 0.100(4) Uani 1 1 d G U . . .
C56C C 0.2493(3) 0.5359(2) 1.0115(2) 0.095(4) Uani 1 1 d G U . . .
C61C C 0.2073(4) 0.5212(3) 1.0181(3) 0.098(5) Uani 1 1 d G U . . .
H61C H 0.1995 0.5264 1.0381 0.118 Uiso 1 1 calc R U . . .
C62C C 0.1768(4) 0.4990(3) 0.9957(4) 0.104(5) Uani 1 1 d G U . . .
H62C H 0.1481 0.4890 1.0002 0.124 Uiso 1 1 calc R U . . .
C63C C 0.1883(4) 0.4914(3) 0.9665(3) 0.104(5) Uani 1 1 d G U . . .
H63C H 0.1675 0.4763 0.9511 0.125 Uiso 1 1 calc R U . . .
C64C C 0.2303(5) 0.5061(3) 0.9598(3) 0.105(4) Uani 1 1 d G U . . .
N11D N 0.0889(5) 0.5377(3) 0.9104(3) 0.105(4) Uani 1 1 d G U . . .
C12D C 0.1117(4) 0.5610(3) 0.9346(4) 0.099(4) Uani 1 1 d G U . . .
C13D C 0.0929(5) 0.5658(3) 0.9615(3) 0.105(5) Uani 1 1 d DG U . . .
H13D H 0.1085 0.5818 0.9780 0.126 Uiso 1 1 calc R U . . .
C14D C 0.0513(5) 0.5473(3) 0.9642(3) 0.107(5) Uani 1 1 d DG U . . .
C15D C 0.0285(4) 0.5240(3) 0.9400(3) 0.107(5) Uani 1 1 d DG U . . .
H15D H 0.0001 0.5113 0.9418 0.129 Uiso 1 1 calc R U . . .
C16D C 0.0473(5) 0.5191(3) 0.9131(3) 0.107(5) Uani 1 1 d G U . . .
H16D H 0.0318 0.5032 0.8966 0.129 Uiso 1 1 calc R U . . .
C17D C 0.0314(7) 0.5518(5) 0.9944(5) 0.119(6) Uani 1 1 d D U . . .
H17G H 0.0589 0.5462 1.0144 0.142 Uiso 1 1 calc R U . . .
H17H H 0.0223 0.5759 0.9960 0.142 Uiso 1 1 calc R U . . .
O18D O -0.0086(6) 0.5327(4) 0.9936(5) 0.141(6) Uani 1 1 d D U . . .
H18D H 0.0008 0.5151 1.0049 0.212 Uiso 1 1 calc R U . . .
N21D N 0.2165(5) 0.5897(3) 0.9089(3) 0.093(4) Uani 1 1 d G U . . .
N22D N 0.1718(5) 0.5705(3) 0.9058(3) 0.095(4) Uani 1 1 d G U . . .
C23D C 0.1546(5) 0.5770(4) 0.9339(4) 0.095(4) Uani 1 1 d G U . . .
C24D C 0.1887(6) 0.6003(4) 0.9543(3) 0.092(5) Uani 1 1 d G U . . .
H24D H 0.1863 0.6090 0.9747 0.111 Uiso 1 1 calc R U . . .
C25D C 0.2270(5) 0.6081(3) 0.9389(4) 0.096(5) Uani 1 1 d G U . . .
H25D H 0.2547 0.6230 0.9472 0.115 Uiso 1 1 calc R U . . .
C26D C 0.2406(8) 0.5952(5) 0.8851(5) 0.091(4) Uani 1 1 d . U . . .
H26G H 0.2393 0.5738 0.8727 0.109 Uiso 1 1 calc R U . . .
H26H H 0.2767 0.5998 0.8963 0.109 Uiso 1 1 calc R U . . .
N31D N 0.3609(7) 0.7593(5) 0.7473(4) 0.152(5) Uani 1 1 d G U . . .
C32D C 0.3391(5) 0.7392(4) 0.7201(5) 0.150(5) Uani 1 1 d G U . . .
C33D C 0.3619(6) 0.7365(4) 0.6948(4) 0.161(6) Uani 1 1 d DG U . . .
H33D H 0.3470 0.7227 0.6762 0.194 Uiso 1 1 calc R U . . .
C34D C 0.4065(6) 0.7540(5) 0.6966(4) 0.166(6) Uani 1 1 d DG U . . .
C35D C 0.4283(6) 0.7741(4) 0.7238(4) 0.156(6) Uani 1 1 d DG U . . .
H35D H 0.4587 0.7861 0.7251 0.187 Uiso 1 1 calc R U . . .
C36D C 0.4055(7) 0.7768(4) 0.7492(4) 0.156(6) Uani 1 1 d G U . . .
H36D H 0.4204 0.7906 0.7678 0.188 Uiso 1 1 calc R U . . .
C37D C 0.4333(10) 0.7490(9) 0.6706(6) 0.173(7) Uani 0.5 1 d D U P B 1
H37G H 0.4367 0.7247 0.6662 0.208 Uiso 0.5 1 calc R U P B 1
H37H H 0.4148 0.7604 0.6498 0.208 Uiso 0.5 1 calc R U P B 1
O38D O 0.4827(12) 0.7646(11) 0.6844(10) 0.185(9) Uani 0.5 1 d D U P B 1
H38D H 0.4791 0.7855 0.6864 0.278 Uiso 0.5 1 calc R U P B 1
C39D C 0.4340(12) 0.7473(10) 0.6710(8) 0.173(7) Uani 0.5 1 d D U P B 2
H39D H 0.4350 0.7686 0.6589 0.208 Uiso 0.5 1 calc R U P B 2
H39E H 0.4694 0.7410 0.6824 0.208 Uiso 0.5 1 calc R U P B 2
O39D O 0.4116(15) 0.7208(10) 0.6473(9) 0.185(9) Uani 0.5 1 d D U P B 2
H39F H 0.3799 0.7226 0.6418 0.278 Uiso 0.5 1 calc R U P B 2
N41D N 0.2373(6) 0.6998(4) 0.7376(4) 0.130(4) Uani 1 1 d G U . . .
N42D N 0.2804(7) 0.7213(4) 0.7452(4) 0.128(5) Uani 1 1 d G U . . .
C43D C 0.3021(6) 0.7199(5) 0.7185(5) 0.139(5) Uani 1 1 d G U . . .
C44D C 0.2724(8) 0.6976(5) 0.6944(4) 0.140(5) Uani 1 1 d G U . . .
H44D H 0.2783 0.6920 0.6740 0.168 Uiso 1 1 calc R U . . .
C45D C 0.2323(6) 0.6852(4) 0.7062(4) 0.134(5) Uani 1 1 d G U . . .
H45D H 0.2067 0.6698 0.6950 0.161 Uiso 1 1 calc R U . . .
C46D C 0.2170(10) 0.6921(6) 0.7643(6) 0.115(5) Uani 1 1 d . U . . .
H46G H 0.1809 0.6860 0.7549 0.138 Uiso 1 1 calc R U . . .
H46H H 0.2180 0.7131 0.7773 0.138 Uiso 1 1 calc R U . . .
C51D C 0.2219(4) 0.6230(3) 0.8606(2) 0.087(4) Uani 1 1 d G U . . .
C52D C 0.1799(4) 0.6405(3) 0.8642(3) 0.092(5) Uani 1 1 d G U . . .
H52D H 0.1660 0.6349 0.8816 0.110 Uiso 1 1 calc R U . . .
C53D C 0.1584(4) 0.6661(3) 0.8422(3) 0.094(5) Uani 1 1 d G U . . .
H53D H 0.1297 0.6781 0.8446 0.113 Uiso 1 1 calc R U . . .
C54D C 0.1788(4) 0.6742(3) 0.8166(3) 0.095(5) Uani 1 1 d G U . . .
H54D H 0.1641 0.6917 0.8016 0.114 Uiso 1 1 calc R U . . .
C55D C 0.2207(3) 0.6567(2) 0.8130(2) 0.092(4) Uani 1 1 d G U . . .
C56D C 0.2423(3) 0.63108(19) 0.8350(2) 0.086(4) Uani 1 1 d G U . . .
C61D C 0.2842(4) 0.6136(2) 0.8314(3) 0.090(4) Uani 1 1 d G U . . .
H61D H 0.2989 0.5961 0.8464 0.108 Uiso 1 1 calc R U . . .
C62D C 0.3046(4) 0.6217(3) 0.8058(3) 0.090(5) Uani 1 1 d G U . . .
H62D H 0.3333 0.6097 0.8034 0.108 Uiso 1 1 calc R U . . .
C63D C 0.2831(5) 0.6473(3) 0.7838(3) 0.095(5) Uani 1 1 d G U . . .
H63D H 0.2971 0.6529 0.7664 0.114 Uiso 1 1 calc R U . . .
C64D C 0.2412(4) 0.6648(3) 0.7874(3) 0.100(4) Uani 1 1 d G U . . .
N11E N 0.4564(5) 0.4985(3) 1.1492(4) 0.116(5) Uani 1 1 d G U . . .
C12E C 0.4461(5) 0.4847(4) 1.1768(4) 0.119(5) Uani 1 1 d G U . . .
C13E C 0.4759(6) 0.4586(4) 1.1940(3) 0.128(5) Uani 1 1 d DG U . . .
H13E H 0.4688 0.4492 1.2129 0.154 Uiso 1 1 calc R U . . .
C14E C 0.5161(5) 0.4462(3) 1.1835(4) 0.136(5) Uani 1 1 d DG U . . .
C15E C 0.5265(5) 0.4600(4) 1.1559(4) 0.130(5) Uani 1 1 d DG U . . .
H15E H 0.5539 0.4516 1.1488 0.155 Uiso 1 1 calc R U . . .
C16E C 0.4966(6) 0.4861(3) 1.1387(3) 0.119(5) Uani 1 1 d G U . . .
H16E H 0.5037 0.4956 1.1199 0.143 Uiso 1 1 calc R U . . .
C17E C 0.5491(11) 0.4163(6) 1.2027(7) 0.148(6) Uani 0.5 1 d D U P C 1
H17I H 0.5401 0.3950 1.1900 0.177 Uiso 0.5 1 calc R U P C 1
H17J H 0.5854 0.4210 1.2054 0.177 Uiso 0.5 1 calc R U P C 1
O18E O 0.5406(17) 0.4128(9) 1.2332(8) 0.163(8) Uani 0.5 1 d D U P C 1
H18E H 0.5103 0.4072 1.2308 0.244 Uiso 0.5 1 calc R U P C 1
C19E C 0.5495(11) 0.4164(7) 1.2026(6) 0.147(6) Uani 0.5 1 d D U P C 2
H19A H 0.5274 0.3978 1.2059 0.177 Uiso 0.5 1 calc R U P C 2
H19B H 0.5713 0.4076 1.1894 0.177 Uiso 0.5 1 calc R U P C 2
O19E O 0.5795(15) 0.4273(8) 1.2328(9) 0.158(9) Uani 0.5 1 d D U P C 2
H19E H 0.5612 0.4323 1.2450 0.238 Uiso 0.5 1 calc R U P C 2
N21E N 0.3372(5) 0.5311(3) 1.1790(4) 0.127(4) Uani 1 1 d G U . . .
N22E N 0.3760(7) 0.5230(4) 1.1642(4) 0.119(5) Uani 1 1 d G U . . .
C23E C 0.4079(5) 0.4982(4) 1.1840(5) 0.125(5) Uani 1 1 d G U . . .
C24E C 0.3888(7) 0.4911(4) 1.2112(4) 0.132(5) Uani 1 1 d G U . . .
H24E H 0.4027 0.4755 1.2284 0.158 Uiso 1 1 calc R U . . .
C25E C 0.3451(6) 0.5114(4) 1.2081(4) 0.132(5) Uani 1 1 d G U . . .
H25E H 0.3248 0.5118 1.2229 0.158 Uiso 1 1 calc R U . . .
C26E C 0.3038(9) 0.5592(5) 1.1666(6) 0.117(5) Uani 1 1 d . U . . .
H26I H 0.2712 0.5548 1.1715 0.140 Uiso 1 1 calc R U . . .
H26J H 0.2969 0.5598 1.1424 0.140 Uiso 1 1 calc R U . . .
N31E N 0.3629(5) 0.7176(3) 0.8112(3) 0.113(4) Uani 1 1 d G U . . .
C32E C 0.3509(5) 0.7093(3) 0.8401(4) 0.105(4) Uani 1 1 d G U . . .
C33E C 0.3793(5) 0.6853(4) 0.8613(3) 0.104(5) Uani 1 1 d DG U . . .
H33E H 0.3711 0.6796 0.8810 0.125 Uiso 1 1 calc R U . . .
C34E C 0.4198(5) 0.6695(3) 0.8538(3) 0.115(5) Uani 1 1 d DG U . . .
C35E C 0.4318(5) 0.6778(4) 0.8250(3) 0.118(5) Uani 1 1 d DG U . . .
H35E H 0.4595 0.6670 0.8198 0.141 Uiso 1 1 calc R U . . .
C36E C 0.4034(6) 0.7018(4) 0.8037(3) 0.118(5) Uani 1 1 d G U . . .
H36E H 0.4117 0.7075 0.7840 0.141 Uiso 1 1 calc R U . . .
C37E C 0.4510(8) 0.6416(5) 0.8775(5) 0.129(6) Uani 1 1 d D U . . .
H37Y H 0.4665 0.6517 0.8994 0.155 Uiso 1 1 calc R U . . .
H37Z H 0.4280 0.6233 0.8801 0.155 Uiso 1 1 calc R U . . .
O38E O 0.4885(8) 0.6282(6) 0.8654(5) 0.169(7) Uani 1 1 d D U . . .
H38E H 0.5147 0.6249 0.8810 0.254 Uiso 1 1 calc R U . . .
N41E N 0.2399(5) 0.7557(3) 0.8312(3) 0.100(4) Uani 1 1 d G U . . .
N42E N 0.2830(5) 0.7457(4) 0.8214(3) 0.103(4) Uani 1 1 d G U . . .
C43E C 0.3119(5) 0.7231(4) 0.8455(4) 0.102(4) Uani 1 1 d G U . . .
C44E C 0.2867(6) 0.7192(4) 0.8703(3) 0.102(5) Uani 1 1 d G U . . .
H44E H 0.2977 0.7055 0.8895 0.122 Uiso 1 1 calc R U . . .
C45E C 0.2422(5) 0.7394(4) 0.8615(3) 0.103(5) Uani 1 1 d G U . . .
H45E H 0.2181 0.7415 0.8737 0.124 Uiso 1 1 calc R U . . .
C46E C 0.2939(8) 0.7179(5) 1.1848(6) 0.108(6) Uani 1 1 d . U . . .
H46I H 0.2960 0.7180 1.2086 0.129 Uiso 1 1 calc R U . . .
H46J H 0.3282 0.7228 1.1828 0.129 Uiso 1 1 calc R U . . .
C51E C 0.3225(4) 0.5940(2) 1.1802(3) 0.106(4) Uani 1 1 d G U . . .
C52E C 0.3688(4) 0.5976(3) 1.2039(3) 0.099(5) Uani 1 1 d G U . . .
H52E H 0.3894 0.5783 1.2114 0.119 Uiso 1 1 calc R U . . .
C53E C 0.3848(4) 0.6294(4) 1.2166(3) 0.095(5) Uani 1 1 d G U . . .
H53E H 0.4164 0.6319 1.2328 0.115 Uiso 1 1 calc R U . . .
C54E C 0.3546(4) 0.6577(3) 1.2057(3) 0.097(5) Uani 1 1 d G U . . .
H54E H 0.3655 0.6794 1.2144 0.117 Uiso 1 1 calc R U . . .
C55E C 0.3083(3) 0.6540(2) 1.1820(2) 0.101(4) Uani 1 1 d G U . . .
C56E C 0.2923(3) 0.6222(2) 1.1692(2) 0.101(4) Uani 1 1 d G U . . .
C61E C 0.2461(4) 0.6186(3) 1.1455(3) 0.103(5) Uani 1 1 d G U . . .
H61E H 0.2351 0.5968 1.1368 0.124 Uiso 1 1 calc R U . . .
C62E C 0.2158(3) 0.6468(4) 1.1345(3) 0.106(5) Uani 1 1 d G U . . .
H62E H 0.1842 0.6443 1.1183 0.127 Uiso 1 1 calc R U . . .
C63E C 0.2318(4) 0.6786(3) 1.1473(3) 0.106(5) Uani 1 1 d G U . . .
H63E H 0.2112 0.6979 1.1398 0.127 Uiso 1 1 calc R U . . .
C64E C 0.2781(4) 0.6823(2) 1.1710(3) 0.100(4) Uani 1 1 d G U . . .
N11F N 0.1593(5) 0.5392(4) 0.8332(3) 0.109(5) Uani 1 1 d G U . . .
C12F C 0.1391(5) 0.5642(4) 0.8101(4) 0.113(4) Uani 1 1 d G U . . .
C13F C 0.1600(5) 0.5702(3) 0.7843(4) 0.118(5) Uani 1 1 d DG U . . .
H13F H 0.1461 0.5872 0.7686 0.142 Uiso 1 1 calc R U . . .
C14F C 0.2012(5) 0.5512(3) 0.7817(3) 0.123(5) Uani 1 1 d DG U . . .
C15F C 0.2215(5) 0.5262(3) 0.8047(4) 0.116(5) Uani 1 1 d DG U . . .
H15F H 0.2496 0.5133 0.8029 0.139 Uiso 1 1 calc R U . . .
C16F C 0.2005(5) 0.5202(3) 0.8305(3) 0.112(5) Uani 1 1 d G U . . .
H16F H 0.2144 0.5032 0.8463 0.134 Uiso 1 1 calc R U . . .
C17F C 0.2243(8) 0.5579(5) 0.7523(5) 0.133(6) Uani 1 1 d D U . . .
H17K H 0.1976 0.5552 0.7312 0.160 Uiso 1 1 calc R U . . .
H17L H 0.2369 0.5815 0.7535 0.160 Uiso 1 1 calc R U . . .
O18F O 0.2635(7) 0.5358(5) 0.7531(5) 0.156(6) Uani 1 1 d D U . . .
H18F H 0.2903 0.5432 0.7662 0.235 Uiso 1 1 calc R U . . .
N21F N 0.0355(5) 0.5929(4) 0.8368(4) 0.115(4) Uani 1 1 d G U . . .
N22F N 0.0805(6) 0.5739(4) 0.8402(4) 0.118(4) Uani 1 1 d G U . . .
C23F C 0.0987(5) 0.5812(4) 0.8127(4) 0.114(4) Uani 1 1 d G U . . .
C24F C 0.0649(7) 0.6046(4) 0.7923(3) 0.117(5) Uani 1 1 d G U . . .
H24F H 0.0678 0.6138 0.7722 0.140 Uiso 1 1 calc R U . . .
C25F C 0.0258(5) 0.6118(4) 0.8072(4) 0.119(5) Uani 1 1 d G U . . .
H25F H -0.0019 0.6267 0.7989 0.143 Uiso 1 1 calc R U . . .
C26F C 0.0112(8) 0.5952(6) 0.8624(6) 0.106(5) Uani 1 1 d . U . . .
H26K H 0.0152 0.5732 0.8740 0.128 Uiso 1 1 calc R U . . .
H26L H -0.0255 0.5985 0.8520 0.128 Uiso 1 1 calc R U . . .
N31F N 0.6291(5) 0.7508(3) 1.0041(3) 0.092(4) Uani 1 1 d G U . . .
C32F C 0.6100(4) 0.7698(3) 0.9756(4) 0.089(4) Uani 1 1 d G U . . .
C33F C 0.6323(4) 0.7676(3) 0.9500(3) 0.100(5) Uani 1 1 d DG U . . .
H33F H 0.6193 0.7805 0.9306 0.120 Uiso 1 1 calc R U . . .
C34F C 0.6737(4) 0.7464(3) 0.9529(3) 0.112(4) Uani 1 1 d DG U . . .
C35F C 0.6927(4) 0.7274(3) 0.9813(3) 0.105(5) Uani 1 1 d DG U . . .
H35F H 0.7210 0.7130 0.9833 0.126 Uiso 1 1 calc R U . . .
C36F C 0.6705(5) 0.7297(3) 1.0069(3) 0.098(5) Uani 1 1 d G U . . .
H36F H 0.6835 0.7167 1.0264 0.117 Uiso 1 1 calc R U . . .
C37F C 0.7002(9) 0.7447(7) 0.9246(5) 0.118(5) Uani 0.5 1 d D U P D 1
H37I H 0.7324 0.7574 0.9318 0.142 Uiso 0.5 1 calc R U P D 1
H37J H 0.7087 0.7208 0.9217 0.142 Uiso 0.5 1 calc R U P D 1
O38F O 0.6733(10) 0.7571(7) 0.8944(6) 0.114(7) Uani 0.5 1 d D U P D 1
H38F H 0.6460 0.7464 0.8876 0.171 Uiso 0.5 1 calc R U P D 1
C39F C 0.6999(11) 0.7450(8) 0.9244(6) 0.118(5) Uani 0.5 1 d D U P D 2
H39G H 0.6739 0.7404 0.9034 0.142 Uiso 0.5 1 calc R U P D 2
H39H H 0.7149 0.7675 0.9225 0.142 Uiso 0.5 1 calc R U P D 2
O39F O 0.7373(10) 0.7208(7) 0.9291(8) 0.129(8) Uani 0.5 1 d D U P D 2
H39I H 0.7243 0.7014 0.9280 0.194 Uiso 0.5 1 calc R U P D 2
N41F N 0.5045(4) 0.8095(3) 0.9927(3) 0.075(4) Uani 1 1 d G U . . .
N42F N 0.5467(4) 0.7872(3) 0.9992(3) 0.082(4) Uani 1 1 d G U . . .
C43F C 0.5670(4) 0.7884(3) 0.9719(4) 0.076(4) Uani 1 1 d G U . . .
C44F C 0.5374(5) 0.8114(3) 0.9485(3) 0.078(4) Uani 1 1 d G U . . .
H44F H 0.5426 0.8171 0.9279 0.094 Uiso 1 1 calc R U . . .
C45F C 0.4988(4) 0.8244(3) 0.9614(3) 0.075(4) Uani 1 1 d G U . . .
H45F H 0.4736 0.8404 0.9509 0.090 Uiso 1 1 calc R U . . .
C46F C 0.0243(7) 0.6856(5) 0.9860(5) 0.077(5) Uani 1 1 d . U . . .
H46K H 0.0594 0.6802 0.9988 0.092 Uiso 1 1 calc R U . . .
H46L H 0.0252 0.7069 0.9739 0.092 Uiso 1 1 calc R U . . .
C51F C 0.0280(4) 0.6215(3) 0.8867(2) 0.097(4) Uani 1 1 d G U . . .
C52F C 0.0682(4) 0.6414(3) 0.8839(3) 0.098(5) Uani 1 1 d G U . . .
H52F H 0.0827 0.6378 0.8663 0.117 Uiso 1 1 calc R U . . .
C53F C 0.0873(4) 0.6667(3) 0.9070(3) 0.097(5) Uani 1 1 d G U . . .
H53F H 0.1148 0.6803 0.9051 0.117 Uiso 1 1 calc R U . . .
C54F C 0.0661(4) 0.6720(3) 0.9328(3) 0.092(4) Uani 1 1 d G U . . .
H54F H 0.0791 0.6892 0.9485 0.111 Uiso 1 1 calc R U . . .
C55F C 0.0259(3) 0.6520(2) 0.9355(2) 0.081(4) Uani 1 1 d G U . . .
C56F C 0.0069(3) 0.6268(2) 0.9125(2) 0.087(4) Uani 1 1 d G U . . .
C61F C -0.0333(4) 0.6068(2) 0.9153(3) 0.090(4) Uani 1 1 d G U . . .
H61F H -0.0463 0.5896 0.8996 0.108 Uiso 1 1 calc R U . . .
C62F C -0.0545(4) 0.6121(3) 0.9411(3) 0.085(5) Uani 1 1 d G U . . .
H62F H -0.0820 0.5985 0.9430 0.103 Uiso 1 1 calc R U . . .
C63F C -0.0354(4) 0.6374(3) 0.9641(3) 0.078(4) Uani 1 1 d G U . . .
H63F H -0.0499 0.6410 0.9817 0.094 Uiso 1 1 calc R U . . .
C64F C 0.0048(4) 0.6573(3) 0.9613(2) 0.076(4) Uani 1 1 d G U . . .
B1 B 0.8851(6) 0.6261(4) 0.7964(4) 0.254(17) Uiso 1 1 d D U . . .
F12 F 0.9117(6) 0.5998(5) 0.7878(4) 0.241(9) Uiso 1 1 d D U . . .
F11 F 0.9067(9) 0.6564(4) 0.7917(6) 0.366(16) Uiso 1 1 d D U . . .
F13 F 0.8868(6) 0.6231(4) 0.8291(3) 0.193(7) Uiso 1 1 d D U . . .
F14 F 0.8351(5) 0.6250(5) 0.7778(4) 0.230(8) Uiso 1 1 d D U . . .
B2 B 0.6281(6) 0.6413(4) 0.5543(4) 0.222(16) Uiso 1 1 d D U . . .
F21 F 0.6617(5) 0.6400(4) 0.5356(3) 0.171(6) Uiso 1 1 d D U . . .
F22 F 0.6460(6) 0.6230(4) 0.5828(3) 0.204(7) Uiso 1 1 d D U . . .
F23 F 0.5825(5) 0.6279(5) 0.5364(4) 0.250(9) Uiso 1 1 d D U . . .
F24 F 0.6213(7) 0.6746(3) 0.5619(5) 0.247(9) Uiso 1 1 d D U . . .
B3 B 0.6392(6) 0.8766(4) 0.5445(4) 0.247(17) Uiso 1 1 d D U . . .
F31 F 0.6082(6) 0.8698(4) 0.5643(4) 0.208(8) Uiso 1 1 d D U . . .
F32 F 0.6137(7) 0.8695(5) 0.5123(3) 0.278(11) Uiso 1 1 d D U . . .
F33 F 0.6526(7) 0.9104(3) 0.5471(5) 0.256(10) Uiso 1 1 d D U . . .
F34 F 0.6821(5) 0.8571(4) 0.5543(5) 0.225(8) Uiso 1 1 d D U . . .
B4 B 0.3777(7) 0.5576(4) 0.4517(5) 0.300(19) Uiso 1 1 d D U . . .
F41 F 0.3828(7) 0.5790(5) 0.4272(4) 0.236(9) Uiso 1 1 d D U . . .
F42 F 0.4203(7) 0.5596(6) 0.4779(5) 0.278(11) Uiso 1 1 d D U . . .
F43 F 0.3357(7) 0.5670(6) 0.4612(6) 0.308(13) Uiso 1 1 d D U . . .
F44 F 0.3718(11) 0.5248(4) 0.4401(7) 0.417(19) Uiso 1 1 d D U . . .
B5 B 0.5983(7) 0.7403(5) 0.3548(5) 0.31(2) Uiso 1 1 d D U . . .
F51 F 0.5508(6) 0.7285(5) 0.3541(5) 0.214(8) Uiso 1 1 d D U . . .
F52 F 0.6328(7) 0.7144(6) 0.3642(6) 0.297(12) Uiso 1 1 d D U . . .
F53 F 0.6115(10) 0.7663(6) 0.3771(7) 0.395(18) Uiso 1 1 d D U . . .
F54 F 0.5973(10) 0.7516(7) 0.3239(5) 0.370(16) Uiso 1 1 d D U . . .
B6 B 0.0553(6) 0.3424(4) 0.8609(4) 0.33(2) Uiso 1 1 d D U . . .
F61 F 0.0989(7) 0.3588(5) 0.8594(6) 0.294(12) Uiso 1 1 d D U . . .
F62 F 0.0684(6) 0.3140(4) 0.8805(4) 0.185(6) Uiso 1 1 d D U . . .
F63 F 0.0263(7) 0.3636(4) 0.8743(5) 0.265(10) Uiso 1 1 d D U . . .
F64 F 0.0278(9) 0.3330(6) 0.8297(4) 0.369(16) Uiso 1 1 d D U . . .
S11S S 0.8783(6) 0.7476(5) 0.5176(5) 0.184(7) Uani 0.5 1 d D U P . .
C12S C 0.843(3) 0.7319(19) 0.5366(17) 0.295(17) Uani 0.5 1 d D U P . .
S13S S 0.8035(13) 0.7099(11) 0.5483(10) 0.392(18) Uani 0.5 1 d D U P . .
O1X O 0.5000 0.5376(10) 0.2500 0.256(17) Uiso 1 2 d S . P . .
O2X O 1.0000 0.5352(9) 0.7500 0.228(15) Uiso 1 2 d S . P . .
O3X O 0.9010(7) 0.4771(5) 0.7312(5) 0.157(7) Uiso 1 1 d . . . . .
O4X O 0.2438(12) 0.4583(8) 0.7351(8) 0.270(13) Uiso 1 1 d . . . . .
O5X O 0.5273(13) 0.5828(9) 0.9209(9) 0.148(12) Uiso 0.5 1 d . . 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N22B Co1 N11A 168.7(6) . .
N22B Co1 N31F 89.2(5) . .
N11A Co1 N31F 95.3(6) . .
N22B Co1 N22A 101.3(5) . .
N11A Co1 N22A 74.4(6) . .
N31F Co1 N22A 169.6(5) . .
N22B Co1 N42F 100.6(5) . .
N11A Co1 N42F 90.5(5) . .
N31F Co1 N42F 75.6(5) . .
N22A Co1 N42F 102.4(5) . .
N22B Co1 N11B 77.7(6) . .
N11A Co1 N11B 91.7(6) . .
N31F Co1 N11B 92.5(5) . .
N22A Co1 N11B 89.5(5) . .
N42F Co1 N11B 168.0(5) . .
N22E Co2 N31A 92.8(6) . .
N22E Co2 N11C 93.9(6) . .
N31A Co2 N11C 170.9(5) . .
N22E Co2 N42A 160.7(6) . .
N31A Co2 N42A 76.0(6) . .
N11C Co2 N42A 99.1(5) . .
N22E Co2 N22C 100.0(6) . .
N31A Co2 N22C 95.6(5) . .
N11C Co2 N22C 77.2(5) . .
N42A Co2 N22C 96.7(5) . .
N22E Co2 N11E 75.4(7) . .
N31A Co2 N11E 91.6(5) . .
N11C Co2 N11E 96.0(5) . .
N42A Co2 N11E 89.1(6) . .
N22C Co2 N11E 171.7(6) . .
N42B Co3 N31E 104.0(6) . .
N42B Co3 N31B 74.6(6) . .
N31E Co3 N31B 173.0(5) . .
N42B Co3 N42E 96.2(5) . .
N31E Co3 N42E 75.4(6) . .
N31B Co3 N42E 97.8(5) . .
N42B Co3 N31D 90.7(7) . .
N31E Co3 N31D 95.2(6) . .
N31B Co3 N31D 91.6(5) . .
N42E Co3 N31D 169.5(6) . .
N42B Co3 N42D 160.3(6) . .
N31E Co3 N42D 90.7(6) . .
N31B Co3 N42D 92.4(6) . .
N42E Co3 N42D 100.1(6) . .
N31D Co3 N42D 74.8(7) . .
N11D Co4 N11F 173.9(6) . .
N11D Co4 N22F 99.6(6) . .
N11F Co4 N22F 76.9(6) . .
N11D Co4 N22D 77.3(6) . .
N11F Co4 N22D 97.9(6) . .
N22F Co4 N22D 95.4(5) . .
N11D Co4 N31C 91.2(6) . .
N11F Co4 N31C 93.8(6) . .
N22F Co4 N31C 90.6(7) . .
N22D Co4 N31C 167.8(6) . .
N11D Co4 N42C 93.1(5) . .
N11F Co4 N42C 91.7(6) . .
N22F Co4 N42C 160.3(7) . .
N22D Co4 N42C 102.1(6) . .
N31C Co4 N42C 74.0(7) . .
C12A N11A C16A 120.0 . .
C12A N11A Co1 116.1(8) . .
C16A N11A Co1 123.1(8) . .
C23A C12A N11A 117.0(12) . .
C23A C12A C13A 123.0(12) . .
N11A C12A C13A 120.0 . .
C12A C13A C14A 120.0 . .
C12A C13A H13A 120.0 . .
C14A C13A H13A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A C17A 120.2(4) . .
C13A C14A C17A 119.8(4) . .
C14A C15A C16A 120.0 . .
C14A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
O18A C17A C14A 134(2) . .
O18A C17A H17A 103.8 . .
C14A C17A H17A 103.8 . .
O18A C17A H17B 103.8 . .
C14A C17A H17B 103.8 . .
H17A C17A H17B 105.4 . .
C17A O18A H18A 109.5 . .
C26A N21A C25A 130.6(12) . .
C26A N21A N22A 120.9(12) . .
C25A N21A N22A 108.0 . .
C23A N22A N21A 108.0 . .
C23A N22A Co1 114.7(8) . .
N21A N22A Co1 137.0(8) . .
C12A C23A C24A 135.3(13) . .
C12A C23A N22A 116.6(13) . .
C24A C23A N22A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
N21A C25A C24A 108.0 . .
N21A C25A H25A 126.0 . .
C24A C25A H25A 126.0 . .
N21A C26A C51A 115.9(13) . .
N21A C26A H26A 108.3 . .
C51A C26A H26A 108.3 . .
N21A C26A H26B 108.3 . .
C51A C26A H26B 108.3 . .
H26A C26A H26B 107.4 . .
C32A N31A C36A 120.0 . .
C32A N31A Co2 113.8(7) . .
C36A N31A Co2 126.2(7) . .
C43A C32A C33A 120.4(12) . .
C43A C32A N31A 119.6(12) . .
C33A C32A N31A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A H33A 120.0 . .
C32A C33A H33A 120.0 . .
C33A C34A C35A 120.0 . .
C33A C34A C37A 119.8(4) . .
C35A C34A C37A 120.2(4) . .
C36A C35A C34A 120.0 . .
C36A C35A H35A 120.0 . .
C34A C35A H35A 120.0 . .
C35A C36A N31A 120.0 . .
C35A C36A H36A 120.0 . .
N31A C36A H36A 120.0 . .
O38A C37A C34A 115.0(13) . .
O38A C37A H37A 108.5 . .
C34A C37A H37A 108.5 . .
O38A C37A H37B 108.5 . .
C34A C37A H37B 108.5 . .
H37A C37A H37B 107.5 . .
C37A O38A H38A 109.5 . .
N42A N41A C45A 108.0 . .
N42A N41A C46A 126.5(13) . .
C45A N41A C46A 125.0(13) . .
N41A N42A C43A 108.0 . .
N41A N42A Co2 137.8(8) . .
C43A N42A Co2 113.4(8) . .
C32A C43A C44A 134.9(13) . .
C32A C43A N42A 117.0(13) . .
C44A C43A N42A 108.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
N41A C45A C44A 108.0 . .
N41A C45A H45A 126.0 . .
C44A C45A H45A 126.0 . .
N41A C46A C64A 109.8(13) . .
N41A C46A H46A 109.7 . .
C64A C46A H46A 109.7 . .
N41A C46A H46B 109.7 . .
C64A C46A H46B 109.7 . .
H46A C46A H46B 108.2 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 120.0(8) . .
C56A C51A C26A 119.5(8) . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C53A C54A C55A 120.0 . .
C53A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A C64A 120.0 . .
C54A C55A C64A 120.0 . .
C55A C56A C61A 120.0 . .
C55A C56A C51A 120.0 . .
C61A C56A C51A 120.0 . .
C62A C61A C56A 120.0 . .
C62A C61A H61A 120.0 . .
C56A C61A H61A 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A C62A H62A 120.0 . .
C62A C63A C64A 120.0 . .
C62A C63A H63A 120.0 . .
C64A C63A H63A 120.0 . .
C63A C64A C55A 120.0 . .
C63A C64A C46A 121.8(9) . .
C55A C64A C46A 118.2(9) . .
C12B N11B C16B 120.0 . .
C12B N11B Co1 110.7(9) . .
C16B N11B Co1 129.3(9) . .
C23B C12B N11B 118.8(13) . .
C23B C12B C13B 121.0(13) . .
N11B C12B C13B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C15B C14B C13B 120.0 . .
C15B C14B C17B 120.4(4) . .
C13B C14B C17B 119.5(4) . .
C14B C15B C16B 120.0 . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
O18B C17B C14B 108.3(16) . .
O18B C17B H17C 110.0 . .
C14B C17B H17C 110.0 . .
O18B C17B H17D 110.0 . .
C14B C17B H17D 110.0 . .
H17C C17B H17D 108.4 . .
C17B O18B H18B 109.5 . .
C26B N21B N22B 118.3(13) . .
C26B N21B C25B 133.7(13) . .
N22B N21B C25B 108.0 . .
C23B N22B N21B 108.0 . .
C23B N22B Co1 110.2(9) . .
N21B N22B Co1 141.0(9) . .
C12B C23B N22B 121.5(14) . .
C12B C23B C24B 130.5(14) . .
N22B C23B C24B 108.0 . .
C25B C24B C23B 108.0 . .
C25B C24B H24B 126.0 . .
C23B C24B H24B 126.0 . .
C24B C25B N21B 108.0 . .
C24B C25B H25B 126.0 . .
N21B C25B H25B 126.0 . .
N21B C26B C51B 117.3(14) . .
N21B C26B H26C 108.0 . .
C51B C26B H26C 108.0 . .
N21B C26B H26D 108.0 . .
C51B C26B H26D 108.0 . .
H26C C26B H26D 107.2 . .
C32B N31B C36B 120.0 . .
C32B N31B Co3 115.1(7) . .
C36B N31B Co3 124.9(7) . .
C43B C32B C33B 121.6(12) . .
C43B C32B N31B 118.1(12) . .
C33B C32B N31B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C35B C34B C33B 120.0 . .
C35B C34B C37B 120.2(4) . .
C33B C34B C37B 119.8(4) . .
C34B C35B C36B 120.0 . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B N31B 120.0 . .
C35B C36B H36B 120.0 . .
N31B C36B H36B 120.0 . .
O38B C37B C34B 113.9(12) . .
O38B C37B H37C 108.8 . .
C34B C37B H37C 108.8 . .
O38B C37B H37D 108.8 . .
C34B C37B H37D 108.8 . .
H37C C37B H37D 107.7 . .
C37B O38B H38B 109.5 . .
C45B N41B N42B 108.0 . .
C45B N41B C46B 121.8(14) . .
N42B N41B C46B 130.0(14) . .
C43B N42B N41B 108.0 . .
C43B N42B Co3 116.6(9) . .
N41B N42B Co3 135.3(9) . .
C32B C43B N42B 115.4(14) . .
C32B C43B C44B 136.6(14) . .
N42B C43B C44B 108.0 . .
C45B C44B C43B 108.0 . .
C45B C44B H44B 126.0 . .
C43B C44B H44B 126.0 . .
N41B C45B C44B 108.0 . .
N41B C45B H45B 126.0 . .
C44B C45B H45B 126.0 . .
N41B C46B C64B 115.2(17) . .
N41B C46B H46C 108.5 . .
C64B C46B H46C 108.5 . .
N41B C46B H46D 108.5 . .
C64B C46B H46D 108.5 . .
H46C C46B H46D 107.5 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 118.3(9) . .
C56B C51B C26B 121.5(9) . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C56B C55B C54B 120.0 . .
C56B C55B C64B 120.0 . .
C54B C55B C64B 120.0 . .
C55B C56B C61B 120.0 . .
C55B C56B C51B 120.0 . .
C61B C56B C51B 120.0 . .
C62B C61B C56B 120.0 . .
C62B C61B H61B 120.0 . .
C56B C61B H61B 120.0 . .
C61B C62B C63B 120.0 . .
C61B C62B H62B 120.0 . .
C63B C62B H62B 120.0 . .
C64B C63B C62B 120.0 . .
C64B C63B H63B 120.0 . .
C62B C63B H63B 120.0 . .
C63B C64B C55B 120.0 . .
C63B C64B C46B 120.1(10) . .
C55B C64B C46B 119.9(10) . .
C12C N11C C16C 120.0 . .
C12C N11C Co2 115.0(7) . .
C16C N11C Co2 125.0(7) . .
C23C C12C C13C 123.9(11) . .
C23C C12C N11C 115.9(11) . .
C13C C12C N11C 120.0 . .
C12C C13C C14C 120.0 . .
C12C C13C H13C 120.0 . .
C14C C13C H13C 120.0 . .
C15C C14C C13C 120.0 . .
C15C C14C C17C 120.0(4) . .
C13C C14C C17C 120.0(4) . .
C14C C15C C16C 120.0 . .
C14C C15C H15C 120.0 . .
C16C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
O18C C17C C14C 115.1(13) . .
O18C C17C H17E 108.5 . .
C14C C17C H17E 108.5 . .
O18C C17C H17F 108.5 . .
C14C C17C H17F 108.5 . .
H17E C17C H17F 107.5 . .
C17C O18C H18C 109.5 . .
C26C N21C C25C 131.4(13) . .
C26C N21C N22C 120.6(13) . .
C25C N21C N22C 108.0 . .
C23C N22C N21C 108.0 . .
C23C N22C Co2 109.2(9) . .
N21C N22C Co2 142.7(9) . .
C12C C23C C24C 129.7(13) . .
C12C C23C N22C 122.3(13) . .
C24C C23C N22C 108.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
N21C C25C C24C 108.0 . .
N21C C25C H25C 126.0 . .
C24C C25C H25C 126.0 . .
N21C C26C C51C 115.2(15) . .
N21C C26C H26E 108.5 . .
C51C C26C H26E 108.5 . .
N21C C26C H26F 108.5 . .
C51C C26C H26F 108.5 . .
H26E C26C H26F 107.5 . .
C32C N31C C36C 120.0 . .
C32C N31C Co4 113.2(10) . .
C36C N31C Co4 126.8(10) . .
C43C C32C N31C 123.5(15) . .
C43C C32C C33C 116.5(15) . .
N31C C32C C33C 120.0 . .
C34C C33C C32C 120.0 . .
C34C C33C H33C 120.0 . .
C32C C33C H33C 120.0 . .
C35C C34C C33C 120.0 . .
C35C C34C C37C 120.0(4) . .
C33C C34C C37C 119.9(4) . .
C35C C34C C39C 119.9(5) . .
C33C C34C C39C 119.8(5) . .
C34C C35C C36C 120.0 . .
C34C C35C H35C 120.0 . .
C36C C35C H35C 120.0 . .
C35C C36C N31C 120.0 . .
C35C C36C H36C 120.0 . .
N31C C36C H36C 120.0 . .
O38C C37C C34C 107(2) . .
O38C C37C H37E 110.3 . .
C34C C37C H37E 110.3 . .
O38C C37C H37F 110.3 . .
C34C C37C H37F 110.3 . .
H37E C37C H37F 108.6 . .
C37C O38C H38C 109.5 . .
O39C C39C C34C 106(3) . .
O39C C39C H39A 110.4 . .
C34C C39C H39A 110.4 . .
O39C C39C H39B 110.4 . .
C34C C39C H39B 110.4 . .
H39A C39C H39B 108.6 . .
C39C O39C H39C 109.5 . .
C46C N41C C45C 127.6(16) . .
C46C N41C N42C 124.1(16) . .
C45C N41C N42C 108.0 . .
N41C N42C C43C 108.0 . .
N41C N42C Co4 134.8(11) . .
C43C N42C Co4 117.1(11) . .
C32C C43C C44C 139.8(17) . .
C32C C43C N42C 112.2(17) . .
C44C C43C N42C 108.0 . .
C43C C44C C45C 108.0 . .
C43C C44C H44C 126.0 . .
C45C C44C H44C 126.0 . .
N41C C45C C44C 108.0 . .
N41C C45C H45C 126.0 . .
C44C C45C H45C 126.0 . .
C64C C46C N41C 113.6(18) . .
C64C C46C H46E 108.8 . .
N41C C46C H46E 108.8 . .
C64C C46C H46F 108.8 . .
N41C C46C H46F 108.8 . .
H46E C46C H46F 107.7 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 114.5(10) . .
C56C C51C C26C 125.4(10) . .
C51C C52C C53C 120.0 . .
C51C C52C H52C 120.0 . .
C53C C52C H52C 120.0 . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C55C C54C C53C 120.0 . .
C55C C54C H54C 120.0 . .
C53C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C C64C 120.0 . .
C54C C55C C64C 120.0 . .
C55C C56C C61C 120.0 . .
C55C C56C C51C 120.0 . .
C61C C56C C51C 120.0 . .
C56C C61C C62C 120.0 . .
C56C C61C H61C 120.0 . .
C62C C61C H61C 120.0 . .
C61C C62C C63C 120.0 . .
C61C C62C H62C 120.0 . .
C63C C62C H62C 120.0 . .
C62C C63C C64C 120.0 . .
C62C C63C H63C 120.0 . .
C64C C63C H63C 120.0 . .
C63C C64C C55C 120.0 . .
C63C C64C C46C 120.3(12) . .
C55C C64C C46C 119.7(12) . .
C12D N11D C16D 120.0 . .
C12D N11D Co4 113.0(7) . .
C16D N11D Co4 127.0(7) . .
C23D C12D C13D 119.0(12) . .
C23D C12D N11D 120.7(12) . .
C13D C12D N11D 120.0 . .
C12D C13D C14D 120.0 . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C13D C14D C15D 120.0 . .
C13D C14D C17D 120.1(4) . .
C15D C14D C17D 119.9(4) . .
C16D C15D C14D 120.0 . .
C16D C15D H15D 120.0 . .
C14D C15D H15D 120.0 . .
C15D C16D N11D 120.0 . .
C15D C16D H16D 120.0 . .
N11D C16D H16D 120.0 . .
O18D C17D C14D 113.6(13) . .
O18D C17D H17G 108.8 . .
C14D C17D H17G 108.8 . .
O18D C17D H17H 108.8 . .
C14D C17D H17H 108.8 . .
H17G C17D H17H 107.7 . .
C17D O18D H18D 109.5 . .
C26D N21D C25D 124.0(15) . .
C26D N21D N22D 126.9(15) . .
C25D N21D N22D 108.0 . .
C23D N22D N21D 108.0 . .
C23D N22D Co4 112.8(9) . .
N21D N22D Co4 139.2(9) . .
C12D C23D N22D 115.7(14) . .
C12D C23D C24D 136.3(14) . .
N22D C23D C24D 108.0 . .
C23D C24D C25D 108.0 . .
C23D C24D H24D 126.0 . .
C25D C24D H24D 126.0 . .
N21D C25D C24D 108.0 . .
N21D C25D H25D 126.0 . .
C24D C25D H25D 126.0 . .
N21D C26D C51D 118.9(15) . .
N21D C26D H26G 107.6 . .
C51D C26D H26G 107.6 . .
N21D C26D H26H 107.6 . .
C51D C26D H26H 107.6 . .
H26G C26D H26H 107.0 . .
C32D N31D C36D 120.0 . .
C32D N31D Co3 112.4(10) . .
C36D N31D Co3 127.5(10) . .
C43D C32D C33D 116.5(16) . .
C43D C32D N31D 123.1(16) . .
C33D C32D N31D 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33D 120.0 . .
C34D C33D H33D 120.0 . .
C33D C34D C35D 120.0 . .
C33D C34D C37D 120.1(4) . .
C35D C34D C37D 119.7(4) . .
C33D C34D C39D 119.1(8) . .
C35D C34D C39D 120.5(9) . .
C36D C35D C34D 120.0 . .
C36D C35D H35D 120.0 . .
C34D C35D H35D 120.0 . .
C35D C36D N31D 120.0 . .
C35D C36D H36D 120.0 . .
N31D C36D H36D 120.0 . .
O38D C37D C34D 104(2) . .
O38D C37D H37G 110.9 . .
C34D C37D H37G 110.9 . .
O38D C37D H37H 110.9 . .
C34D C37D H37H 110.9 . .
H37G C37D H37H 108.9 . .
C37D O38D H38D 109.5 . .
O39D C39D C34D 115(2) . .
O39D C39D H39D 108.6 . .
C34D C39D H39D 108.6 . .
O39D C39D H39E 108.6 . .
C34D C39D H39E 108.6 . .
H39D C39D H39E 107.6 . .
C39D O39D H39F 109.5 . .
C45D N41D N42D 108.0 . .
C45D N41D C46D 134.4(17) . .
N42D N41D C46D 115.8(17) . .
C43D N42D N41D 108.0 . .
C43D N42D Co3 112.8(11) . .
N41D N42D Co3 139.1(11) . .
C32D C43D C44D 135.0(18) . .
C32D C43D N42D 116.8(18) . .
C44D C43D N42D 108.0 . .
C43D C44D C45D 108.0 . .
C43D C44D H44D 126.0 . .
C45D C44D H44D 126.0 . .
N41D C45D C44D 108.0 . .
N41D C45D H45D 126.0 . .
C44D C45D H45D 126.0 . .
N41D C46D C64D 118.4(18) . .
N41D C46D H46G 107.7 . .
C64D C46D H46G 107.7 . .
N41D C46D H46H 107.7 . .
C64D C46D H46H 107.7 . .
H46G C46D H46H 107.1 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 115.0(10) . .
C56D C51D C26D 125.0(10) . .
C53D C52D C51D 120.0 . .
C53D C52D H52D 120.0 . .
C51D C52D H52D 120.0 . .
C52D C53D C54D 120.0 . .
C52D C53D H53D 120.0 . .
C54D C53D H53D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C56D C55D C54D 120.0 . .
C56D C55D C64D 120.0 . .
C54D C55D C64D 120.0 . .
C61D C56D C55D 120.0 . .
C61D C56D C51D 120.0 . .
C55D C56D C51D 120.0 . .
C62D C61D C56D 120.0 . .
C62D C61D H61D 120.0 . .
C56D C61D H61D 120.0 . .
C63D C62D C61D 120.0 . .
C63D C62D H62D 120.0 . .
C61D C62D H62D 120.0 . .
C62D C63D C64D 120.0 . .
C62D C63D H63D 120.0 . .
C64D C63D H63D 120.0 . .
C63D C64D C55D 120.0 . .
C63D C64D C46D 121.5(10) . .
C55D C64D C46D 118.5(10) . .
C12E N11E C16E 120.0 . .
C12E N11E Co2 114.4(8) . .
C16E N11E Co2 125.5(8) . .
C23E C12E N11E 114.2(14) . .
C23E C12E C13E 125.8(14) . .
N11E C12E C13E 120.0 . .
C12E C13E C14E 120.0 . .
C12E C13E H13E 120.0 . .
C14E C13E H13E 120.0 . .
C15E C14E C13E 120.0 . .
C15E C14E C19E 119.8(4) . .
C13E C14E C19E 120.2(4) . .
C15E C14E C17E 120.1(4) . .
C13E C14E C17E 119.8(4) . .
C14E C15E C16E 120.0 . .
C14E C15E H15E 120.0 . .
C16E C15E H15E 120.0 . .
C15E C16E N11E 120.0 . .
C15E C16E H16E 120.0 . .
N11E C16E H16E 120.0 . .
O18E C17E C14E 109(2) . .
O18E C17E H17I 109.8 . .
C14E C17E H17I 109.8 . .
O18E C17E H17J 109.8 . .
C14E C17E H17J 109.8 . .
H17I C17E H17J 108.3 . .
C17E O18E H18E 109.5 . .
O19E C19E C14E 111(2) . .
O19E C19E H19A 109.5 . .
C14E C19E H19A 109.5 . .
O19E C19E H19B 109.5 . .
C14E C19E H19B 109.5 . .
H19A C19E H19B 108.1 . .
C19E O19E H19E 109.5 . .
N22E N21E C25E 108.0 . .
N22E N21E C26E 119.7(16) . .
C25E N21E C26E 131.5(16) . .
N21E N22E C23E 108.0 . .
N21E N22E Co2 139.7(11) . .
C23E N22E Co2 112.1(11) . .
C12E C23E C24E 128.4(16) . .
C12E C23E N22E 123.6(16) . .
C24E C23E N22E 108.0 . .
C25E C24E C23E 108.0 . .
C25E C24E H24E 126.0 . .
C23E C24E H24E 126.0 . .
C24E C25E N21E 108.0 . .
C24E C25E H25E 126.0 . .
N21E C25E H25E 126.0 . .
N21E C26E C51E 116.2(17) . .
N21E C26E H26I 108.2 . .
C51E C26E H26I 108.2 . .
N21E C26E H26J 108.2 . .
C51E C26E H26J 108.2 . .
H26I C26E H26J 107.4 . .
C32E N31E C36E 120.0 . .
C32E N31E Co3 114.7(7) . .
C36E N31E Co3 125.1(7) . .
C43E C32E C33E 121.4(12) . .
C43E C32E N31E 118.5(12) . .
C33E C32E N31E 120.0 . .
C32E C33E C34E 120.0 . .
C32E C33E H33E 120.0 . .
C34E C33E H33E 120.0 . .
C35E C34E C33E 120.0 . .
C35E C34E C37E 120.2(4) . .
C33E C34E C37E 119.8(4) . .
C36E C35E C34E 120.0 . .
C36E C35E H35E 120.0 . .
C34E C35E H35E 120.0 . .
C35E C36E N31E 120.0 . .
C35E C36E H36E 120.0 . .
N31E C36E H36E 120.0 . .
O38E C37E C34E 111.4(13) . .
O38E C37E H37Y 109.3 . .
C34E C37E H37Y 109.3 . .
O38E C37E H37Z 109.3 . .
C34E C37E H37Z 109.3 . .
H37Y C37E H37Z 108.0 . .
C37E O38E H38E 109.5 . .
N42E N41E C45E 108.0 . .
N42E N41E C46E 123.2(13) . 7_567
C45E N41E C46E 128.1(14) . 7_567
N41E N42E C43E 108.0 . .
N41E N42E Co3 139.5(9) . .
C43E N42E Co3 112.3(9) . .
C32E C43E C44E 134.1(13) . .
C32E C43E N42E 117.7(14) . .
C44E C43E N42E 108.0 . .
C43E C44E C45E 108.0 . .
C43E C44E H44E 126.0 . .
C45E C44E H44E 126.0 . .
C44E C45E N41E 108.0 . .
C44E C45E H45E 126.0 . .
N41E C45E H45E 126.0 . .
N41E C46E C64E 114.0(16) 7_567 .
N41E C46E H46I 108.7 7_567 .
C64E C46E H46I 108.7 . .
N41E C46E H46J 108.7 7_567 .
C64E C46E H46J 108.7 . .
H46I C46E H46J 107.6 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 120.6(11) . .
C56E C51E C26E 119.3(11) . .
C53E C52E C51E 120.0 . .
C53E C52E H52E 120.0 . .
C51E C52E H52E 120.0 . .
C54E C53E C52E 120.0 . .
C54E C53E H53E 120.0 . .
C52E C53E H53E 120.0 . .
C55E C54E C53E 120.0 . .
C55E C54E H54E 120.0 . .
C53E C54E H54E 120.0 . .
C54E C55E C56E 120.0 . .
C54E C55E C64E 120.0 . .
C56E C55E C64E 120.0 . .
C61E C56E C55E 120.0 . .
C61E C56E C51E 120.0 . .
C55E C56E C51E 120.0 . .
C62E C61E C56E 120.0 . .
C62E C61E H61E 120.0 . .
C56E C61E H61E 120.0 . .
C61E C62E C63E 120.0 . .
C61E C62E H62E 120.0 . .
C63E C62E H62E 120.0 . .
C64E C63E C62E 120.0 . .
C64E C63E H63E 120.0 . .
C62E C63E H63E 120.0 . .
C63E C64E C55E 120.0 . .
C63E C64E C46E 118.3(10) . .
C55E C64E C46E 121.7(10) . .
C12F N11F C16F 120.0 . .
C12F N11F Co4 113.7(8) . .
C16F N11F Co4 126.2(8) . .
C23F C12F C13F 121.2(13) . .
C23F C12F N11F 118.8(13) . .
C13F C12F N11F 120.0 . .
C14F C13F C12F 120.0 . .
C14F C13F H13F 120.0 . .
C12F C13F H13F 120.0 . .
C15F C14F C13F 120.0 . .
C15F C14F C17F 120.3(4) . .
C13F C14F C17F 119.7(4) . .
C14F C15F C16F 120.0 . .
C14F C15F H15F 120.0 . .
C16F C15F H15F 120.0 . .
C15F C16F N11F 120.0 . .
C15F C16F H16F 120.0 . .
N11F C16F H16F 120.0 . .
O18F C17F C14F 111.3(14) . .
O18F C17F H17K 109.4 . .
C14F C17F H17K 109.4 . .
O18F C17F H17L 109.4 . .
C14F C17F H17L 109.4 . .
H17K C17F H17L 108.0 . .
C17F O18F H18F 109.5 . .
C25F N21F N22F 108.0 . .
C25F N21F C26F 128.6(15) . .
N22F N21F C26F 122.7(15) . .
C23F N22F N21F 108.0 . .
C23F N22F Co4 113.1(10) . .
N21F N22F Co4 138.6(10) . .
C12F C23F N22F 117.4(15) . .
C12F C23F C24F 134.5(15) . .
N22F C23F C24F 108.0 . .
C25F C24F C23F 108.0 . .
C25F C24F H24F 126.0 . .
C23F C24F H24F 126.0 . .
N21F C25F C24F 108.0 . .
N21F C25F H25F 126.0 . .
C24F C25F H25F 126.0 . .
N21F C26F C51F 117.6(17) . .
N21F C26F H26K 107.9 . .
C51F C26F H26K 107.9 . .
N21F C26F H26L 107.9 . .
C51F C26F H26L 107.9 . .
H26K C26F H26L 107.2 . .
C32F N31F C36F 120.0 . .
C32F N31F Co1 114.4(7) . .
C36F N31F Co1 125.6(7) . .
C43F C32F C33F 120.1(10) . .
C43F C32F N31F 119.7(10) . .
C33F C32F N31F 120.0 . .
C32F C33F C34F 120.0 . .
C32F C33F H33F 120.0 . .
C34F C33F H33F 120.0 . .
C35F C34F C33F 120.0 . .
C35F C34F C37F 119.7(4) . .
C33F C34F C37F 120.3(4) . .
C35F C34F C39F 120.2(4) . .
C33F C34F C39F 119.8(4) . .
C34F C35F C36F 120.0 . .
C34F C35F H35F 120.0 . .
C36F C35F H35F 120.0 . .
C35F C36F N31F 120.0 . .
C35F C36F H36F 120.0 . .
N31F C36F H36F 120.0 . .
O38F C37F C34F 116.8(16) . .
O38F C37F H37I 108.1 . .
C34F C37F H37I 108.1 . .
O38F C37F H37J 108.1 . .
C34F C37F H37J 108.1 . .
H37I C37F H37J 107.3 . .
C37F O38F H38F 109.5 . .
O39F C39F C34F 113.6(17) . .
O39F C39F H39G 108.8 . .
C34F C39F H39G 108.8 . .
O39F C39F H39H 108.8 . .
C34F C39F H39H 108.8 . .
H39G C39F H39H 107.7 . .
C39F O39F H39I 109.5 . .
C46F N41F N42F 123.5(12) 7_567 .
C46F N41F C45F 128.5(12) 7_567 .
N42F N41F C45F 108.0 . .
C43F N42F N41F 108.0 . .
C43F N42F Co1 115.4(7) . .
N41F N42F Co1 136.0(7) . .
C32F C43F N42F 114.5(11) . .
C32F C43F C44F 137.3(11) . .
N42F C43F C44F 108.0 . .
C43F C44F C45F 108.0 . .
C43F C44F H44F 126.0 . .
C45F C44F H44F 126.0 . .
N41F C45F C44F 108.0 . .
N41F C45F H45F 126.0 . .
C44F C45F H45F 126.0 . .
N41F C46F C64F 113.4(13) 7_567 .
N41F C46F H46K 108.9 7_567 .
C64F C46F H46K 108.9 . .
N41F C46F H46L 108.9 7_567 .
C64F C46F H46L 108.9 . .
H46K C46F H46L 107.7 . .
C52F C51F C56F 120.0 . .
C52F C51F C26F 116.8(11) . .
C56F C51F C26F 123.2(11) . .
C53F C52F C51F 120.0 . .
C53F C52F H52F 120.0 . .
C51F C52F H52F 120.0 . .
C52F C53F C54F 120.0 . .
C52F C53F H53F 120.0 . .
C54F C53F H53F 120.0 . .
C53F C54F C55F 120.0 . .
C53F C54F H54F 120.0 . .
C55F C54F H54F 120.0 . .
C56F C55F C54F 120.0 . .
C56F C55F C64F 120.0 . .
C54F C55F C64F 120.0 . .
C61F C56F C55F 120.0 . .
C61F C56F C51F 120.0 . .
C55F C56F C51F 120.0 . .
C62F C61F C56F 120.0 . .
C62F C61F H61F 120.0 . .
C56F C61F H61F 120.0 . .
C61F C62F C63F 120.0 . .
C61F C62F H62F 120.0 . .
C63F C62F H62F 120.0 . .
C64F C63F C62F 120.0 . .
C64F C63F H63F 120.0 . .
C62F C63F H63F 120.0 . .
C63F C64F C55F 120.0 . .
C63F C64F C46F 119.7(9) . .
C55F C64F C46F 120.3(9) . .
F11 B1 F13 109.0(10) . .
F11 B1 F12 109.5(10) . .
F13 B1 F12 109.3(9) . .
F11 B1 F14 110.3(10) . .
F13 B1 F14 108.6(9) . .
F12 B1 F14 110.1(10) . .
F21 B2 F22 110.5(9) . .
F21 B2 F23 109.0(9) . .
F22 B2 F23 109.1(9) . .
F21 B2 F24 109.2(9) . .
F22 B2 F24 109.6(9) . .
F23 B2 F24 109.4(9) . .
F34 B3 F32 110.0(10) . .
F34 B3 F33 109.3(10) . .
F32 B3 F33 109.2(9) . .
F34 B3 F31 109.3(9) . .
F32 B3 F31 109.3(9) . .
F33 B3 F31 109.7(9) . .
F42 B4 F41 109.2(10) . .
F42 B4 F43 110.2(10) . .
F41 B4 F43 109.2(10) . .
F42 B4 F44 109.2(10) . .
F41 B4 F44 109.6(10) . .
F43 B4 F44 109.4(10) . .
F53 B5 F52 109.2(10) . .
F53 B5 F54 109.9(10) . .
F52 B5 F54 110.1(10) . .
F53 B5 F51 109.6(10) . .
F52 B5 F51 109.2(10) . .
F54 B5 F51 108.9(10) . .
F64 B6 F61 109.4(10) . .
F64 B6 F62 109.8(10) . .
F61 B6 F62 108.9(9) . .
F64 B6 F63 109.5(10) . .
F61 B6 F63 110.2(10) . .
F62 B6 F63 109.2(9) . .
S11S C12S S13S 166(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N22B 2.132(11) .
Co1 N11A 2.149(11) .
Co1 N31F 2.149(10) .
Co1 N22A 2.164(10) .
Co1 N42F 2.165(10) .
Co1 N11B 2.192(11) .
Co2 N22E 2.116(13) .
Co2 N31A 2.139(11) .
Co2 N11C 2.141(11) .
Co2 N42A 2.151(11) .
Co2 N22C 2.191(10) .
Co2 N11E 2.216(11) .
Co3 N42B 2.101(12) .
Co3 N31E 2.104(11) .
Co3 N31B 2.137(11) .
Co3 N42E 2.151(10) .
Co3 N31D 2.168(12) .
Co3 N42D 2.213(14) .
Co4 N11D 2.118(11) .
Co4 N11F 2.129(11) .
Co4 N22F 2.135(13) .
Co4 N22D 2.168(11) .
Co4 N31C 2.203(14) .
Co4 N42C 2.223(12) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C23A 1.341(13) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A C17A 1.539(15) .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A O18A 1.319(14) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
O18A H18A 0.8400 .
N21A C26A 1.370(18) .
N21A C25A 1.4200 .
N21A N22A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.574(17) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C43A 1.308(13) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A C37A 1.502(14) .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.453(14) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
O38A H38A 0.8400 .
N41A N42A 1.4200 .
N41A C45A 1.4200 .
N41A C46A 1.49(2) .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C45A H45A 0.9500 .
C46A C64A 1.509(18) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A C64A 1.3900 .
C56A C61A 1.3900 .
C61A C62A 1.3900 .
C61A H61A 0.9500 .
C62A C63A 1.3900 .
C62A H62A 0.9500 .
C63A C64A 1.3900 .
C63A H63A 0.9500 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C23B 1.300(16) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B C17B 1.539(15) .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B O18B 1.314(15) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
O18B H18B 0.8400 .
N21B C26B 1.36(2) .
N21B N22B 1.4200 .
N21B C25B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C26B C51B 1.50(2) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C43B 1.301(14) .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B C37B 1.502(14) .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C37B O38B 1.458(14) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
O38B H38B 0.8400 .
N41B C45B 1.4200 .
N41B N42B 1.4200 .
N41B C46B 1.46(2) .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
C46B C64B 1.50(2) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B C64B 1.3900 .
C56B C61B 1.3900 .
C61B C62B 1.3900 .
C61B H61B 0.9500 .
C62B C63B 1.3900 .
C62B H62B 0.9500 .
C63B C64B 1.3900 .
C63B H63B 0.9500 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C23C 1.337(14) .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C C15C 1.3900 .
C14C C17C 1.536(15) .
C15C C16C 1.3900 .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
C17C O18C 1.321(14) .
C17C H17E 0.9900 .
C17C H17F 0.9900 .
O18C H18C 0.8400 .
N21C C26C 1.35(2) .
N21C C25C 1.4200 .
N21C N22C 1.4200 .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C26C C51C 1.54(2) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
C32C C43C 1.355(19) .
C32C C33C 1.3900 .
C33C C34C 1.3900 .
C33C H33C 0.9500 .
C34C C35C 1.3900 .
C34C C37C 1.503(15) .
C34C C39C 1.504(15) .
C35C C36C 1.3900 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
C37C O38C 1.458(15) .
C37C H37E 0.9900 .
C37C H37F 0.9900 .
O38C H38C 0.8400 .
C39C O39C 1.458(15) .
C39C H39A 0.9900 .
C39C H39B 0.9900 .
O39C H39C 0.8400 .
N41C C46C 1.42(2) .
N41C C45C 1.4200 .
N41C N42C 1.4200 .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C44C C45C 1.4200 .
C44C H44C 0.9500 .
C45C H45C 0.9500 .
C46C C64C 1.42(2) .
C46C H46E 0.9900 .
C46C H46F 0.9900 .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C C53C 1.3900 .
C52C H52C 0.9500 .
C53C C54C 1.3900 .
C53C H53C 0.9500 .
C54C C55C 1.3900 .
C54C H54C 0.9500 .
C55C C56C 1.3900 .
C55C C64C 1.3900 .
C56C C61C 1.3900 .
C61C C62C 1.3900 .
C61C H61C 0.9500 .
C62C C63C 1.3900 .
C62C H62C 0.9500 .
C63C C64C 1.3900 .
C63C H63C 0.9500 .
N11D C12D 1.3900 .
N11D C16D 1.3900 .
C12D C23D 1.347(14) .
C12D C13D 1.3900 .
C13D C14D 1.3900 .
C13D H13D 0.9500 .
C14D C15D 1.3900 .
C14D C17D 1.535(15) .
C15D C16D 1.3900 .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
C17D O18D 1.328(14) .
C17D H17G 0.9900 .
C17D H17H 0.9900 .
O18D H18D 0.8400 .
N21D C26D 1.37(2) .
N21D C25D 1.4200 .
N21D N22D 1.4200 .
N22D C23D 1.4200 .
C23D C24D 1.4200 .
C24D C25D 1.4200 .
C24D H24D 0.9500 .
C25D H25D 0.9500 .
C26D C51D 1.50(2) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
C32D C43D 1.258(18) .
C32D C33D 1.3900 .
C33D C34D 1.3900 .
C33D H33D 0.9500 .
C34D C35D 1.3900 .
C34D C37D 1.502(15) .
C34D C39D 1.508(16) .
C35D C36D 1.3900 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
C37D O38D 1.457(15) .
C37D H37G 0.9900 .
C37D H37H 0.9900 .
O38D H38D 0.8400 .
C39D O39D 1.464(15) .
C39D H39D 0.9900 .
C39D H39E 0.9900 .
O39D H39F 0.8400 .
N41D C45D 1.4200 .
N41D N42D 1.4200 .
N41D C46D 1.43(2) .
N42D C43D 1.4200 .
C43D C44D 1.4200 .
C44D C45D 1.4200 .
C44D H44D 0.9500 .
C45D H45D 0.9500 .
C46D C64D 1.48(2) .
C46D H46G 0.9900 .
C46D H46H 0.9900 .
C51D C52D 1.3900 .
C51D C56D 1.3900 .
C52D C53D 1.3900 .
C52D H52D 0.9500 .
C53D C54D 1.3900 .
C53D H53D 0.9500 .
C54D C55D 1.3900 .
C54D H54D 0.9500 .
C55D C56D 1.3900 .
C55D C64D 1.3900 .
C56D C61D 1.3900 .
C61D C62D 1.3900 .
C61D H61D 0.9500 .
C62D C63D 1.3900 .
C62D H62D 0.9500 .
C63D C64D 1.3900 .
C63D H63D 0.9500 .
N11E C12E 1.3900 .
N11E C16E 1.3900 .
C12E C23E 1.290(16) .
C12E C13E 1.3900 .
C13E C14E 1.3900 .
C13E H13E 0.9500 .
C14E C15E 1.3900 .
C14E C19E 1.571(14) .
C14E C17E 1.571(14) .
C15E C16E 1.3900 .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
C17E O18E 1.386(14) .
C17E H17I 0.9900 .
C17E H17J 0.9900 .
O18E H18E 0.8400 .
C19E O19E 1.383(15) .
C19E H19A 0.9900 .
C19E H19B 0.9900 .
O19E H19E 0.8400 .
N21E N22E 1.4200 .
N21E C25E 1.4200 .
N21E C26E 1.44(2) .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C24E C25E 1.4200 .
C24E H24E 0.9500 .
C25E H25E 0.9500 .
C26E C51E 1.52(2) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C32E 1.3900 .
N31E C36E 1.3900 .
C32E C43E 1.280(14) .
C32E C33E 1.3900 .
C33E C34E 1.3900 .
C33E H33E 0.9500 .
C34E C35E 1.3900 .
C34E C37E 1.571(14) .
C35E C36E 1.3900 .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
C37E O38E 1.379(14) .
C37E H37Y 0.9900 .
C37E H37Z 0.9900 .
O38E H38E 0.8400 .
N41E N42E 1.4200 .
N41E C45E 1.4200 .
N41E C46E 1.44(2) 7_567
N42E C43E 1.4200 .
C43E C44E 1.4200 .
C44E C45E 1.4200 .
C44E H44E 0.9500 .
C45E H45E 0.9500 .
C46E N41E 1.44(2) 7_567
C46E C64E 1.54(2) .
C46E H46I 0.9900 .
C46E H46J 0.9900 .
C51E C52E 1.3900 .
C51E C56E 1.3900 .
C52E C53E 1.3900 .
C52E H52E 0.9500 .
C53E C54E 1.3900 .
C53E H53E 0.9500 .
C54E C55E 1.3900 .
C54E H54E 0.9500 .
C55E C56E 1.3900 .
C55E C64E 1.3900 .
C56E C61E 1.3900 .
C61E C62E 1.3900 .
C61E H61E 0.9500 .
C62E C63E 1.3900 .
C62E H62E 0.9500 .
C63E C64E 1.3900 .
C63E H63E 0.9500 .
N11F C12F 1.3900 .
N11F C16F 1.3900 .
C12F C23F 1.329(15) .
C12F C13F 1.3900 .
C13F C14F 1.3900 .
C13F H13F 0.9500 .
C14F C15F 1.3900 .
C14F C17F 1.569(14) .
C15F C16F 1.3900 .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
C17F O18F 1.378(13) .
C17F H17K 0.9900 .
C17F H17L 0.9900 .
O18F H18F 0.8400 .
N21F C25F 1.4200 .
N21F N22F 1.4200 .
N21F C26F 1.42(2) .
N22F C23F 1.4200 .
C23F C24F 1.4200 .
C24F C25F 1.4200 .
C24F H24F 0.9500 .
C25F H25F 0.9500 .
C26F C51F 1.44(2) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C32F 1.3900 .
N31F C36F 1.3900 .
C32F C43F 1.364(12) .
C32F C33F 1.3900 .
C33F C34F 1.3900 .
C33F H33F 0.9500 .
C34F C35F 1.3900 .
C34F C37F 1.570(14) .
C34F C39F 1.570(14) .
C35F C36F 1.3900 .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
C37F O38F 1.376(14) .
C37F H37I 0.9900 .
C37F H37J 0.9900 .
O38F H38F 0.8400 .
C39F O39F 1.378(14) .
C39F H39G 0.9900 .
C39F H39H 0.9900 .
O39F H39I 0.8400 .
N41F C46F 1.371(19) 7_567
N41F N42F 1.4200 .
N41F C45F 1.4200 .
N42F C43F 1.4200 .
C43F C44F 1.4200 .
C44F C45F 1.4200 .
C44F H44F 0.9500 .
C45F H45F 0.9500 .
C46F N41F 1.371(19) 7_567
C46F C64F 1.52(2) .
C46F H46K 0.9900 .
C46F H46L 0.9900 .
C51F C52F 1.3900 .
C51F C56F 1.3900 .
C52F C53F 1.3900 .
C52F H52F 0.9500 .
C53F C54F 1.3900 .
C53F H53F 0.9500 .
C54F C55F 1.3900 .
C54F H54F 0.9500 .
C55F C56F 1.3900 .
C55F C64F 1.3900 .
C56F C61F 1.3900 .
C61F C62F 1.3900 .
C61F H61F 0.9500 .
C62F C63F 1.3900 .
C62F H62F 0.9500 .
C63F C64F 1.3900 .
C63F H63F 0.9500 .
B1 F11 1.376(10) .
B1 F13 1.378(10) .
B1 F12 1.378(10) .
B1 F14 1.380(10) .
B2 F21 1.377(10) .
B2 F22 1.378(10) .
B2 F23 1.378(10) .
B2 F24 1.380(10) .
B3 F34 1.372(10) .
B3 F32 1.375(10) .
B3 F33 1.378(10) .
B3 F31 1.380(10) .
B4 F42 1.373(10) .
B4 F41 1.374(10) .
B4 F43 1.377(10) .
B4 F44 1.377(10) .
B5 F53 1.374(10) .
B5 F52 1.374(10) .
B5 F54 1.376(10) .
B5 F51 1.378(10) .
B6 F64 1.378(10) .
B6 F61 1.380(10) .
B6 F62 1.380(10) .
B6 F63 1.381(10) .
S11S C12S 1.564(11) .
C12S S13S 1.567(11) .
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
C16A N11A C12A C23A -179.4(12) .
Co1 N11A C12A C23A -8.9(12) .
C16A N11A C12A C13A 0.0 .
Co1 N11A C12A C13A 170.4(8) .
C23A C12A C13A C14A 179.3(13) .
N11A C12A C13A C14A 0.0 .
C12A C13A C14A C15A 0.0 .
C12A C13A C14A C17A 178.5(15) .
C13A C14A C15A C16A 0.0 .
C17A C14A C15A C16A -178.5(15) .
C14A C15A C16A N11A 0.0 .
C12A N11A C16A C15A 0.0 .
Co1 N11A C16A C15A -169.7(9) .
C15A C14A C17A O18A -15(4) .
C13A C14A C17A O18A 166(3) .
C26A N21A N22A C23A -173.0(13) .
C25A N21A N22A C23A 0.0 .
C26A N21A N22A Co1 0.5(16) .
C25A N21A N22A Co1 173.4(11) .
N11A C12A C23A C24A -175.6(10) .
C13A C12A C23A C24A 5.0(17) .
N11A C12A C23A N22A 0.8(13) .
C13A C12A C23A N22A -178.5(8) .
N21A N22A C23A C12A -177.4(12) .
Co1 N22A C23A C12A 7.5(11) .
N21A N22A C23A C24A 0.0 .
Co1 N22A C23A C24A -175.1(8) .
C12A C23A C24A C25A 176.7(16) .
N22A C23A C24A C25A 0.0 .
C26A N21A C25A C24A 172.1(15) .
N22A N21A C25A C24A 0.0 .
C23A C24A C25A N21A 0.0 .
C25A N21A C26A C51A -83.3(16) .
N22A N21A C26A C51A 87.9(14) .
C36A N31A C32A C43A -177.4(12) .
Co2 N31A C32A C43A 1.3(11) .
C36A N31A C32A C33A 0.0 .
Co2 N31A C32A C33A 178.7(7) .
C43A C32A C33A C34A 177.4(12) .
N31A C32A C33A C34A 0.0 .
C32A C33A C34A C35A 0.0 .
C32A C33A C34A C37A 178.1(12) .
C33A C34A C35A C36A 0.0 .
C37A C34A C35A C36A -178.1(13) .
C34A C35A C36A N31A 0.0 .
C32A N31A C36A C35A 0.0 .
Co2 N31A C36A C35A -178.6(8) .
C33A C34A C37A O38A 160.8(13) .
C35A C34A C37A O38A -21(2) .
C45A N41A N42A C43A 0.0 .
C46A N41A N42A C43A 172.8(14) .
C45A N41A N42A Co2 168.2(11) .
C46A N41A N42A Co2 -19.0(16) .
C33A C32A C43A C44A -5.9(17) .
N31A C32A C43A C44A 171.5(9) .
C33A C32A C43A N42A 177.7(7) .
N31A C32A C43A N42A -4.9(14) .
N41A N42A C43A C32A 177.3(13) .
Co2 N42A C43A C32A 5.9(11) .
N41A N42A C43A C44A 0.0 .
Co2 N42A C43A C44A -171.4(8) .
C32A C43A C44A C45A -176.6(16) .
N42A C43A C44A C45A 0.0 .
N42A N41A C45A C44A 0.0 .
C46A N41A C45A C44A -172.9(13) .
C43A C44A C45A N41A 0.0 .
N42A N41A C46A C64A -78.3(17) .
C45A N41A C46A C64A 93.3(15) .
N21A C26A C51A C52A 0.7(17) .
N21A C26A C51A C56A -171.0(10) .
C56A C51A C52A C53A 0.0 .
C26A C51A C52A C53A -171.7(10) .
C51A C52A C53A C54A 0.0 .
C52A C53A C54A C55A 0.0 .
C53A C54A C55A C56A 0.0 .
C53A C54A C55A C64A 180.0 .
C54A C55A C56A C61A 180.0 .
C64A C55A C56A C61A 0.0 .
C54A C55A C56A C51A 0.0 .
C64A C55A C56A C51A 180.0 .
C52A C51A C56A C55A 0.0 .
C26A C51A C56A C55A 171.7(10) .
C52A C51A C56A C61A 180.0 .
C26A C51A C56A C61A -8.3(10) .
C55A C56A C61A C62A 0.0 .
C51A C56A C61A C62A 180.0 .
C56A C61A C62A C63A 0.0 .
C61A C62A C63A C64A 0.0 .
C62A C63A C64A C55A 0.0 .
C62A C63A C64A C46A -179.4(12) .
C56A C55A C64A C63A 0.0 .
C54A C55A C64A C63A 180.0 .
C56A C55A C64A C46A 179.4(11) .
C54A C55A C64A C46A -0.6(11) .
N41A C46A C64A C63A -4.7(18) .
N41A C46A C64A C55A 175.9(10) .
C16B N11B C12B C23B 175.1(14) .
Co1 N11B C12B C23B -6.0(13) .
C16B N11B C12B C13B 0.0 .
Co1 N11B C12B C13B 178.9(8) .
C23B C12B C13B C14B -175.0(15) .
N11B C12B C13B C14B 0.0 .
C12B C13B C14B C15B 0.0 .
C12B C13B C14B C17B 178.6(15) .
C13B C14B C15B C16B 0.0 .
C17B C14B C15B C16B -178.5(16) .
C14B C15B C16B N11B 0.0 .
C12B N11B C16B C15B 0.0 .
Co1 N11B C16B C15B -178.7(9) .
C15B C14B C17B O18B -14(3) .
C13B C14B C17B O18B 167(2) .
C26B N21B N22B C23B -177.6(14) .
C25B N21B N22B C23B 0.0 .
C26B N21B N22B Co1 -10.1(18) .
C25B N21B N22B Co1 167.5(12) .
N11B C12B C23B N22B -2.5(17) .
C13B C12B C23B N22B 172.5(8) .
N11B C12B C23B C24B 179.3(9) .
C13B C12B C23B C24B -5.7(18) .
N21B N22B C23B C12B -178.5(15) .
Co1 N22B C23B C12B 9.8(13) .
N21B N22B C23B C24B 0.0 .
Co1 N22B C23B C24B -171.7(8) .
C12B C23B C24B C25B 178.3(17) .
N22B C23B C24B C25B 0.0 .
C23B C24B C25B N21B 0.0 .
C26B N21B C25B C24B 177.1(17) .
N22B N21B C25B C24B 0.0 .
N22B N21B C26B C51B 94.0(17) .
C25B N21B C26B C51B -82.9(19) .
C36B N31B C32B C43B -174.9(14) .
Co3 N31B C32B C43B 4.4(12) .
C36B N31B C32B C33B 0.0 .
Co3 N31B C32B C33B 179.3(7) .
C43B C32B C33B C34B 174.7(14) .
N31B C32B C33B C34B 0.0 .
C32B C33B C34B C35B 0.0 .
C32B C33B C34B C37B 177.8(12) .
C33B C34B C35B C36B 0.0 .
C37B C34B C35B C36B -177.8(12) .
C34B C35B C36B N31B 0.0 .
C32B N31B C36B C35B 0.0 .
Co3 N31B C36B C35B -179.3(8) .
C35B C34B C37B O38B -4(2) .
C33B C34B C37B O38B 177.8(12) .
C45B N41B N42B C43B 0.0 .
C46B N41B N42B C43B 174.2(18) .
C45B N41B N42B Co3 176.4(13) .
C46B N41B N42B Co3 -9(2) .
C33B C32B C43B N42B -179.4(8) .
N31B C32B C43B N42B -4.6(15) .
C33B C32B C43B C44B 0(2) .
N31B C32B C43B C44B 175.1(11) .
N41B N42B C43B C32B 179.8(15) .
Co3 N42B C43B C32B 2.6(14) .
N41B N42B C43B C44B 0.0 .
Co3 N42B C43B C44B -177.2(10) .
C32B C43B C44B C45B -180(2) .
N42B C43B C44B C45B 0.0 .
N42B N41B C45B C44B 0.0 .
C46B N41B C45B C44B -174.7(16) .
C43B C44B C45B N41B 0.0 .
C45B N41B C46B C64B 86.3(18) .
N42B N41B C46B C64B -87(2) .
N21B C26B C51B C52B 4(2) .
N21B C26B C51B C56B -170.5(12) .
C56B C51B C52B C53B 0.0 .
C26B C51B C52B C53B -174.9(12) .
C51B C52B C53B C54B 0.0 .
C52B C53B C54B C55B 0.0 .
C53B C54B C55B C56B 0.0 .
C53B C54B C55B C64B 180.0 .
C54B C55B C56B C61B 180.0 .
C64B C55B C56B C61B 0.0 .
C54B C55B C56B C51B 0.0 .
C64B C55B C56B C51B 180.0 .
C52B C51B C56B C55B 0.0 .
C26B C51B C56B C55B 174.7(12) .
C52B C51B C56B C61B 180.0 .
C26B C51B C56B C61B -5.3(12) .
C55B C56B C61B C62B 0.0 .
C51B C56B C61B C62B 180.0 .
C56B C61B C62B C63B 0.0 .
C61B C62B C63B C64B 0.0 .
C62B C63B C64B C55B 0.0 .
C62B C63B C64B C46B -179.6(13) .
C56B C55B C64B C63B 0.0 .
C54B C55B C64B C63B 180.0 .
C56B C55B C64B C46B 179.6(13) .
C54B C55B C64B C46B -0.4(13) .
N41B C46B C64B C63B -5(2) .
N41B C46B C64B C55B 175.1(12) .
C16C N11C C12C C23C -174.5(13) .
Co2 N11C C12C C23C 6.5(11) .
C16C N11C C12C C13C 0.0 .
Co2 N11C C12C C13C -179.0(8) .
C23C C12C C13C C14C 174.0(14) .
N11C C12C C13C C14C 0.0 .
C12C C13C C14C C15C 0.0 .
C12C C13C C14C C17C 179.6(13) .
C13C C14C C15C C16C 0.0 .
C17C C14C C15C C16C -179.6(13) .
C14C C15C C16C N11C 0.0 .
C12C N11C C16C C15C 0.0 .
Co2 N11C C16C C15C 178.9(9) .
C15C C14C C17C O18C 16(2) .
C13C C14C C17C O18C -163.9(16) .
C26C N21C N22C C23C 179.2(17) .
C25C N21C N22C C23C 0.0 .
C26C N21C N22C Co2 4(2) .
C25C N21C N22C Co2 -175.0(14) .
C13C C12C C23C C24C 3.9(18) .
N11C C12C C23C C24C 178.1(9) .
C13C C12C C23C N22C -176.5(8) .
N11C C12C C23C N22C -2.3(16) .
N21C N22C C23C C12C -179.7(16) .
Co2 N22C C23C C12C -2.9(14) .
N21C N22C C23C C24C 0.0 .
Co2 N22C C23C C24C 176.8(9) .
C12C C23C C24C C25C 179.6(17) .
N22C C23C C24C C25C 0.0 .
C26C N21C C25C C24C -179.0(19) .
N22C N21C C25C C24C 0.0 .
C23C C24C C25C N21C 0.0 .
C25C N21C C26C C51C 88.5(19) .
N22C N21C C26C C51C -90.4(17) .
C36C N31C C32C C43C -179(2) .
Co4 N31C C32C C43C 1.0(18) .
C36C N31C C32C C33C 0.0 .
Co4 N31C C32C C33C -179.5(11) .
C43C C32C C33C C34C 179.5(19) .
N31C C32C C33C C34C 0.0 .
C32C C33C C34C C35C 0.0 .
C32C C33C C34C C37C -176(2) .
C32C C33C C34C C39C -173(2) .
C33C C34C C35C C36C 0.0 .
C37C C34C C35C C36C 176(2) .
C39C C34C C35C C36C 173(2) .
C34C C35C C36C N31C 0.0 .
C32C N31C C36C C35C 0.0 .
Co4 N31C C36C C35C 179.5(12) .
C35C C34C C37C O38C -15(4) .
C33C C34C C37C O38C 161(3) .
C35C C34C C39C O39C 65(3) .
C33C C34C C39C O39C -122(3) .
C46C N41C N42C C43C -173.5(19) .
C45C N41C N42C C43C 0.0 .
C46C N41C N42C Co4 10(2) .
C45C N41C N42C Co4 -176.8(14) .
N31C C32C C43C C44C -178.9(15) .
C33C C32C C43C C44C 2(3) .
N31C C32C C43C N42C 1(2) .
C33C C32C C43C N42C -178.6(10) .
N41C N42C C43C C32C -179.9(18) .
Co4 N42C C43C C32C -2.4(16) .
N41C N42C C43C C44C 0.0 .
Co4 N42C C43C C44C 177.5(11) .
C32C C43C C44C C45C 180(3) .
N42C C43C C44C C45C 0.0 .
C46C N41C C45C C44C 173(2) .
N42C N41C C45C C44C 0.0 .
C43C C44C C45C N41C 0.0 .
C45C N41C C46C C64C -92(2) .
N42C N41C C46C C64C 81(2) .
N21C C26C C51C C52C 8.3(18) .
N21C C26C C51C C56C -175.6(11) .
C56C C51C C52C C53C 0.0 .
C26C C51C C52C C53C 176.4(11) .
C51C C52C C53C C54C 0.0 .
C52C C53C C54C C55C 0.0 .
C53C C54C C55C C56C 0.0 .
C53C C54C C55C C64C 180.0 .
C54C C55C C56C C61C 180.0 .
C64C C55C C56C C61C 0.0 .
C54C C55C C56C C51C 0.0 .
C64C C55C C56C C51C 180.0 .
C52C C51C C56C C55C 0.0 .
C26C C51C C56C C55C -175.9(13) .
C52C C51C C56C C61C 180.0 .
C26C C51C C56C C61C 4.1(13) .
C55C C56C C61C C62C 0.0 .
C51C C56C C61C C62C 180.0 .
C56C C61C C62C C63C 0.0 .
C61C C62C C63C C64C 0.0 .
C62C C63C C64C C55C 0.0 .
C62C C63C C64C C46C 179.6(14) .
C56C C55C C64C C63C 0.0 .
C54C C55C C64C C63C 180.0 .
C56C C55C C64C C46C -179.6(14) .
C54C C55C C64C C46C 0.4(14) .
N41C C46C C64C C63C 2(2) .
N41C C46C C64C C55C -178.8(12) .
C16D N11D C12D C23D 174.2(13) .
Co4 N11D C12D C23D -7.0(12) .
C16D N11D C12D C13D 0.0 .
Co4 N11D C12D C13D 178.8(8) .
C23D C12D C13D C14D -174.3(13) .
N11D C12D C13D C14D 0.0 .
C12D C13D C14D C15D 0.0 .
C12D C13D C14D C17D 178.1(13) .
C13D C14D C15D C16D 0.0 .
C17D C14D C15D C16D -178.1(13) .
C14D C15D C16D N11D 0.0 .
C12D N11D C16D C15D 0.0 .
Co4 N11D C16D C15D -178.6(9) .
C13D C14D C17D O18D 179.7(13) .
C15D C14D C17D O18D -2(2) .
C26D N21D N22D C23D -168.4(16) .
C25D N21D N22D C23D 0.0 .
C26D N21D N22D Co4 10.8(18) .
C25D N21D N22D Co4 179.2(12) .
C13D C12D C23D N22D 179.2(7) .
N11D C12D C23D N22D 5.0(14) .
C13D C12D C23D C24D -2.1(18) .
N11D C12D C23D C24D -176.3(10) .
N21D N22D C23D C12D 179.1(13) .
Co4 N22D C23D C12D -0.4(11) .
N21D N22D C23D C24D 0.0 .
Co4 N22D C23D C24D -179.5(8) .
C12D C23D C24D C25D -178.8(17) .
N22D C23D C24D C25D 0.0 .
C26D N21D C25D C24D 168.9(15) .
N22D N21D C25D C24D 0.0 .
C23D C24D C25D N21D 0.0 .
C25D N21D C26D C51D -84(2) .
N22D N21D C26D C51D 83(2) .
C36D N31D C32D C43D 172.1(19) .
Co3 N31D C32D C43D -5.4(17) .
C36D N31D C32D C33D 0.0 .
Co3 N31D C32D C33D -177.4(10) .
C43D C32D C33D C34D -172.6(18) .
N31D C32D C33D C34D 0.0 .
C32D C33D C34D C35D 0.0 .
C32D C33D C34D C37D 175.4(19) .
C32D C33D C34D C39D 173(2) .
C33D C34D C35D C36D 0.0 .
C37D C34D C35D C36D -175.4(19) .
C39D C34D C35D C36D -172(2) .
C34D C35D C36D N31D 0.0 .
C32D N31D C36D C35D 0.0 .
Co3 N31D C36D C35D 177.0(12) .
C33D C34D C37D O38D -167(2) .
C35D C34D C37D O38D 8(3) .
C33D C34D C39D O39D -4(4) .
C35D C34D C39D O39D 169(3) .
C45D N41D N42D C43D 0.0 .
C46D N41D N42D C43D 166.8(17) .
C45D N41D N42D Co3 175.5(16) .
C46D N41D N42D Co3 -18(2) .
C33D C32D C43D C44D -9(2) .
N31D C32D C43D C44D 178.6(13) .
C33D C32D C43D N42D 176.7(10) .
N31D C32D C43D N42D 4(2) .
N41D N42D C43D C32D 175.7(19) .
Co3 N42D C43D C32D -1.1(16) .
N41D N42D C43D C44D 0.0 .
Co3 N42D C43D C44D -176.8(11) .
C32D C43D C44D C45D -175(2) .
N42D C43D C44D C45D 0.0 .
N42D N41D C45D C44D 0.0 .
C46D N41D C45D C44D -163(2) .
C43D C44D C45D N41D 0.0 .
C45D N41D C46D C64D 81(3) .
N42D N41D C46D C64D -82(2) .
N21D C26D C51D C52D -1(2) .
N21D C26D C51D C56D -179.3(13) .
C56D C51D C52D C53D 0.0 .
C26D C51D C52D C53D -178.1(13) .
C51D C52D C53D C54D 0.0 .
C52D C53D C54D C55D 0.0 .
C53D C54D C55D C56D 0.0 .
C53D C54D C55D C64D 180.0 .
C54D C55D C56D C61D 180.0 .
C64D C55D C56D C61D 0.0 .
C54D C55D C56D C51D 0.0 .
C64D C55D C56D C51D 180.0 .
C52D C51D C56D C61D 180.0 .
C26D C51D C56D C61D -2.1(14) .
C52D C51D C56D C55D 0.0 .
C26D C51D C56D C55D 177.9(14) .
C55D C56D C61D C62D 0.0 .
C51D C56D C61D C62D 180.0 .
C56D C61D C62D C63D 0.0 .
C61D C62D C63D C64D 0.0 .
C62D C63D C64D C55D 0.0 .
C62D C63D C64D C46D -179.5(15) .
C56D C55D C64D C63D 0.0 .
C54D C55D C64D C63D 180.0 .
C56D C55D C64D C46D 179.5(14) .
C54D C55D C64D C46D -0.5(14) .
N41D C46D C64D C63D 1(3) .
N41D C46D C64D C55D -178.5(15) .
C16E N11E C12E C23E -179.9(15) .
Co2 N11E C12E C23E -2.0(13) .
C16E N11E C12E C13E 0.0 .
Co2 N11E C12E C13E 177.9(9) .
C23E C12E C13E C14E 179.9(17) .
N11E C12E C13E C14E 0.0 .
C12E C13E C14E C15E 0.0 .
C12E C13E C14E C19E -179.3(19) .
C12E C13E C14E C17E -178.9(17) .
C13E C14E C15E C16E 0.0 .
C19E C14E C15E C16E 179.3(18) .
C17E C14E C15E C16E 178.9(17) .
C14E C15E C16E N11E 0.0 .
C12E N11E C16E C15E 0.0 .
Co2 N11E C16E C15E -177.7(10) .
C15E C14E C17E O18E 165(3) .
C13E C14E C17E O18E -16(4) .
C15E C14E C19E O19E 109(3) .
C13E C14E C19E O19E -71(3) .
C25E N21E N22E C23E 0.0 .
C26E N21E N22E C23E 171.0(18) .
C25E N21E N22E Co2 -174.4(16) .
C26E N21E N22E Co2 -3(2) .
N11E C12E C23E C24E -177.1(11) .
C13E C12E C23E C24E 3(2) .
N11E C12E C23E N22E 5.3(18) .
C13E C12E C23E N22E -174.6(10) .
N21E N22E C23E C12E 178.0(18) .
Co2 N22E C23E C12E -5.9(16) .
N21E N22E C23E C24E 0.0 .
Co2 N22E C23E C24E 176.1(11) .
C12E C23E C24E C25E -178(2) .
N22E C23E C24E C25E 0.0 .
C23E C24E C25E N21E 0.0 .
N22E N21E C25E C24E 0.0 .
C26E N21E C25E C24E -170(2) .
N22E N21E C26E C51E -85(2) .
C25E N21E C26E C51E 83(2) .
C36E N31E C32E C43E -176.7(15) .
Co3 N31E C32E C43E 8.0(13) .
C36E N31E C32E C33E 0.0 .
Co3 N31E C32E C33E -175.3(9) .
C43E C32E C33E C34E 176.6(15) .
N31E C32E C33E C34E 0.0 .
C32E C33E C34E C35E 0.0 .
C32E C33E C34E C37E -178.6(14) .
C33E C34E C35E C36E 0.0 .
C37E C34E C35E C36E 178.5(14) .
C34E C35E C36E N31E 0.0 .
C32E N31E C36E C35E 0.0 .
Co3 N31E C36E C35E 174.8(10) .
C35E C34E C37E O38E 0(2) .
C33E C34E C37E O38E 178.2(16) .
C45E N41E N42E C43E 0.0 .
C46E N41E N42E C43E 170.7(16) 7_567
C45E N41E N42E Co3 -173.4(14) .
C46E N41E N42E Co3 -3(2) 7_567
C33E C32E C43E C44E -2(2) .
N31E C32E C43E C44E 175.0(11) .
C33E C32E C43E N42E -175.6(9) .
N31E C32E C43E N42E 1.0(16) .
N41E N42E C43E C32E 175.4(16) .
Co3 N42E C43E C32E -9.2(14) .
N41E N42E C43E C44E 0.0 .
Co3 N42E C43E C44E 175.3(10) .
C32E C43E C44E C45E -174.4(19) .
N42E C43E C44E C45E 0.0 .
C43E C44E C45E N41E 0.0 .
N42E N41E C45E C44E 0.0 .
C46E N41E C45E C44E -170.1(17) 7_567
N21E C26E C51E C52E -2(2) .
N21E C26E C51E C56E 179.8(14) .
C56E C51E C52E C53E 0.0 .
C26E C51E C52E C53E -178.2(13) .
C51E C52E C53E C54E 0.0 .
C52E C53E C54E C55E 0.0 .
C53E C54E C55E C56E 0.0 .
C53E C54E C55E C64E 180.0 .
C54E C55E C56E C61E 180.0 .
C64E C55E C56E C61E 0.0 .
C54E C55E C56E C51E 0.0 .
C64E C55E C56E C51E 180.0 .
C52E C51E C56E C61E 180.0 .
C26E C51E C56E C61E -1.8(13) .
C52E C51E C56E C55E 0.0 .
C26E C51E C56E C55E 178.2(13) .
C55E C56E C61E C62E 0.0 .
C51E C56E C61E C62E 180.0 .
C56E C61E C62E C63E 0.0 .
C61E C62E C63E C64E 0.0 .
C62E C63E C64E C55E 0.0 .
C62E C63E C64E C46E -179.1(13) .
C54E C55E C64E C63E 180.0 .
C56E C55E C64E C63E 0.0 .
C54E C55E C64E C46E -1.0(13) .
C56E C55E C64E C46E 179.0(13) .
N41E C46E C64E C63E -6(2) 7_567
N41E C46E C64E C55E 175.1(11) 7_567
C16F N11F C12F C23F 177.9(14) .
Co4 N11F C12F C23F -4.4(13) .
C16F N11F C12F C13F 0.0 .
Co4 N11F C12F C13F 177.7(8) .
C23F C12F C13F C14F -177.8(15) .
N11F C12F C13F C14F 0.0 .
C12F C13F C14F C15F 0.0 .
C12F C13F C14F C17F 179.4(14) .
C13F C14F C15F C16F 0.0 .
C17F C14F C15F C16F -179.4(14) .
C14F C15F C16F N11F 0.0 .
C12F N11F C16F C15F 0.0 .
Co4 N11F C16F C15F -177.4(9) .
C15F C14F C17F O18F 2(2) .
C13F C14F C17F O18F -177.7(14) .
C25F N21F N22F C23F 0.0 .
C26F N21F N22F C23F -171.0(17) .
C25F N21F N22F Co4 -172.9(14) .
C26F N21F N22F Co4 16(2) .
C13F C12F C23F N22F -178.6(8) .
N11F C12F C23F N22F 3.5(16) .
C13F C12F C23F C24F 7(2) .
N11F C12F C23F C24F -170.8(11) .
N21F N22F C23F C12F -175.8(15) .
Co4 N22F C23F C12F -0.8(14) .
N21F N22F C23F C24F 0.0 .
Co4 N22F C23F C24F 174.9(10) .
C12F C23F C24F C25F 174.7(19) .
N22F C23F C24F C25F 0.0 .
N22F N21F C25F C24F 0.0 .
C26F N21F C25F C24F 170.4(18) .
C23F C24F C25F N21F 0.0 .
C25F N21F C26F C51F -82(2) .
N22F N21F C26F C51F 87(2) .
C36F N31F C32F C43F 174.7(13) .
Co1 N31F C32F C43F -6.4(11) .
C36F N31F C32F C33F 0.0 .
Co1 N31F C32F C33F 178.9(8) .
C43F C32F C33F C34F -174.7(13) .
N31F C32F C33F C34F 0.0 .
C32F C33F C34F C35F 0.0 .
C32F C33F C34F C37F -177.8(16) .
C32F C33F C34F C39F -177.7(19) .
C33F C34F C35F C36F 0.0 .
C37F C34F C35F C36F 177.9(16) .
C39F C34F C35F C36F 177.7(19) .
C34F C35F C36F N31F 0.0 .
C32F N31F C36F C35F 0.0 .
Co1 N31F C36F C35F -178.8(9) .
C35F C34F C37F O38F 165(2) .
C33F C34F C37F O38F -17(3) .
C35F C34F C39F O39F 8(4) .
C33F C34F C39F O39F -174(2) .
C46F N41F N42F C43F 179.8(14) 7_567
C45F N41F N42F C43F 0.0 .
C46F N41F N42F Co1 -9.5(16) 7_567
C45F N41F N42F Co1 170.7(11) .
C33F C32F C43F N42F 176.9(7) .
N31F C32F C43F N42F 2.2(13) .
C33F C32F C43F C44F -8.8(18) .
N31F C32F C43F C44F 176.5(10) .
N41F N42F C43F C32F 175.9(12) .
Co1 N42F C43F C32F 3.1(11) .
N41F N42F C43F C44F 0.0 .
Co1 N42F C43F C44F -172.9(9) .
C32F C43F C44F C45F -174.5(17) .
N42F C43F C44F C45F 0.0 .
C46F N41F C45F C44F -179.7(15) 7_567
N42F N41F C45F C44F 0.0 .
C43F C44F C45F N41F 0.0 .
N21F C26F C51F C52F -3(2) .
N21F C26F C51F C56F 178.9(13) .
C56F C51F C52F C53F 0.0 .
C26F C51F C52F C53F -178.5(13) .
C51F C52F C53F C54F 0.0 .
C52F C53F C54F C55F 0.0 .
C53F C54F C55F C56F 0.0 .
C53F C54F C55F C64F 180.0 .
C54F C55F C56F C61F 180.0 .
C64F C55F C56F C61F 0.0 .
C54F C55F C56F C51F 0.0 .
C64F C55F C56F C51F 180.0 .
C52F C51F C56F C61F 180.0 .
C26F C51F C56F C61F -1.6(14) .
C52F C51F C56F C55F 0.0 .
C26F C51F C56F C55F 178.4(14) .
C55F C56F C61F C62F 0.0 .
C51F C56F C61F C62F 180.0 .
C56F C61F C62F C63F 0.0 .
C61F C62F C63F C64F 0.0 .
C62F C63F C64F C55F 0.0 .
C62F C63F C64F C46F 178.1(12) .
C56F C55F C64F C63F 0.0 .
C54F C55F C64F C63F 180.0 .
C56F C55F C64F C46F -178.1(12) .
C54F C55F C64F C46F 1.9(12) .
N41F C46F C64F C63F -6.3(18) 7_567
N41F C46F C64F C55F 171.9(10) 7_567
