#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:35:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124618.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_7124618
loop_
_publ_author_name
'Taylor, Christopher G. P.'
'Piper, Jerico R.'
'Ward, Michael D.'
_publ_section_title
;
 Binding of chemical warfare agent simulants as guests in a coordination
 cage: contributions to binding and a fluorescence-based response.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6225
_journal_page_last               6228
_journal_paper_doi               10.1039/c6cc02021f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'12(C30 H26 N6 O2) Co8, 16(B F4), 2(C3 H9 O3 P)'
_chemical_formula_sum            'C366 H330 B16 Co8 F64 N72 O30 P2'
_chemical_formula_weight         8139.34
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.133(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.477(4)
_cell_length_b                   39.201(6)
_cell_length_c                   41.992(7)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.96
_cell_measurement_theta_min      2.28
_cell_volume                     43223(12)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1368
_diffrn_reflns_av_unetI/netI     0.1483
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            312293
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         25.186
_diffrn_reflns_theta_min         0.933
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             16688
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1779
_refine_ls_number_reflns         38209
_refine_ls_number_restraints     2545
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.3021
_refine_ls_R_factor_gt           0.1481
_refine_ls_shift/su_max          0.001
_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          0.4181
_refine_ls_wR_factor_ref         0.4972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13600
_reflns_number_total             38209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02021f2.cif
_cod_data_source_block           imw1825_0m_a_sq
_cod_original_cell_volume        43224(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7124618
_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   0.924
_shelx_estimated_absorpt_t_max   0.961
_solvent_exptl_crystal_recrystallization_method MeOH
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 0.59402(5) 0.25686(3) 0.54145(4) 0.0552(4) Uani 1 1 d . . . . .
Co2 Co 0.31880(6) 0.25934(4) 0.28339(4) 0.0705(5) Uani 1 1 d . . . . .
Co3 Co 0.39946(6) 0.03597(4) 0.62400(4) 0.0759(5) Uani 1 1 d . . . . .
Co4 Co 0.11762(7) 0.03739(5) 0.36770(4) 0.0874(6) Uani 1 1 d . . . . .
N11A N 0.6364(2) 0.30235(15) 0.56149(18) 0.073(2) Uani 1 1 d G U . . .
C12A C 0.6297(2) 0.31430(18) 0.59108(19) 0.074(3) Uani 1 1 d G U . . .
C13A C 0.6597(3) 0.3409(2) 0.60818(18) 0.101(3) Uani 1 1 d G U . . .
H13A H 0.6551 0.3491 0.6284 0.121 Uiso 1 1 calc R U . . .
C14A C 0.6964(3) 0.35553(19) 0.5957(2) 0.130(4) Uani 1 1 d DG U . . .
C15A C 0.7031(3) 0.3436(2) 0.5661(2) 0.123(4) Uani 1 1 d G U . . .
H15A H 0.7282 0.3536 0.5576 0.148 Uiso 1 1 calc R U . . .
C16A C 0.6731(3) 0.3170(2) 0.54900(18) 0.091(3) Uani 1 1 d G U . . .
H16A H 0.6777 0.3088 0.5288 0.109 Uiso 1 1 calc R U . . .
C17A C 0.7256(7) 0.3851(4) 0.6168(4) 0.194(6) Uiso 1 1 d D U . . .
H17A H 0.7028 0.4052 0.6141 0.233 Uiso 1 1 calc R U . . .
H17B H 0.7357 0.3785 0.6406 0.233 Uiso 1 1 calc R U . . .
O18A O 0.7684(8) 0.3939(7) 0.6079(8) 0.446(15) Uiso 1 1 d D U . . .
N21A N 0.5260(2) 0.26205(14) 0.59556(15) 0.0559(19) Uani 1 1 d G U . . .
N22A N 0.5638(2) 0.27262(15) 0.58075(13) 0.0513(18) Uani 1 1 d G U . . .
C23A C 0.5927(2) 0.29902(15) 0.60074(18) 0.061(2) Uani 1 1 d G U . . .
C24A C 0.5729(3) 0.30476(15) 0.62791(15) 0.066(2) Uani 1 1 d G U . . .
H24A H 0.5851 0.3210 0.6452 0.080 Uiso 1 1 calc R U . . .
C25A C 0.5316(3) 0.28191(18) 0.62471(14) 0.062(2) Uani 1 1 d G U . . .
H25A H 0.5114 0.2802 0.6395 0.074 Uiso 1 1 calc R U . . .
C26A C 0.4935(4) 0.2344(2) 0.5833(2) 0.051(2) Uani 1 1 d . U . . .
H26A H 0.4851 0.2341 0.5587 0.061 Uiso 1 1 calc R U . . .
H26B H 0.4614 0.2379 0.5890 0.061 Uiso 1 1 calc R U . . .
N31A N 0.3533(3) -0.00027(14) 0.59014(17) 0.079(2) Uani 1 1 d G U . . .
C32A C 0.3676(2) -0.00665(15) 0.5616(2) 0.076(3) Uani 1 1 d G U . . .
C33A C 0.3398(3) -0.02943(17) 0.53778(17) 0.088(3) Uani 1 1 d G U . . .
H33A H 0.3495 -0.0338 0.5183 0.106 Uiso 1 1 calc R U . . .
C34A C 0.2976(3) -0.04583(15) 0.5425(2) 0.105(3) Uani 1 1 d DG U . . .
C35A C 0.2833(2) -0.03945(18) 0.5711(2) 0.105(4) Uani 1 1 d G U . . .
H35A H 0.2545 -0.0507 0.5743 0.126 Uiso 1 1 calc R U . . .
C36A C 0.3112(3) -0.01667(19) 0.59489(19) 0.099(3) Uani 1 1 d G U . . .
H36A H 0.3014 -0.0123 0.6144 0.118 Uiso 1 1 calc R U . . .
C37A C 0.2688(5) -0.0715(3) 0.5161(3) 0.134(5) Uani 1 1 d D U . . .
H37A H 0.2493 -0.0590 0.4959 0.161 Uiso 1 1 calc R U . . .
H37B H 0.2937 -0.0864 0.5098 0.161 Uiso 1 1 calc R U . . .
O38A O 0.2357(5) -0.0916(3) 0.5273(3) 0.208(6) Uani 1 1 d D U . . .
N41A N 0.4332(3) 0.03449(16) 0.58293(15) 0.065(2) Uani 1 1 d G U . . .
N42A N 0.4774(2) 0.04657(15) 0.57559(18) 0.072(2) Uani 1 1 d G U . . .
C43A C 0.4802(3) 0.0302(2) 0.54604(19) 0.085(3) Uani 1 1 d G U . . .
H43A H 0.5060 0.0335 0.5354 0.102 Uiso 1 1 calc R U . . .
C44A C 0.4378(3) 0.00792(19) 0.53513(17) 0.085(3) Uani 1 1 d G U . . .
H44A H 0.4301 -0.0063 0.5159 0.102 Uiso 1 1 calc R U . . .
C45A C 0.4087(2) 0.01060(17) 0.5579(2) 0.076(3) Uani 1 1 d G U . . .
C46A C 0.5069(4) 0.0728(2) 0.5925(3) 0.071(3) Uani 1 1 d . U . . .
H46A H 0.5414 0.0708 0.5898 0.085 Uiso 1 1 calc R U . . .
H46B H 0.5103 0.0705 0.6165 0.085 Uiso 1 1 calc R U . . .
C51A C 0.51577(18) 0.19976(9) 0.59688(12) 0.051(2) Uani 1 1 d G U . . .
C52A C 0.56167(18) 0.19762(12) 0.62210(12) 0.057(2) Uani 1 1 d G U . . .
H52A H 0.5791 0.2178 0.6316 0.069 Uiso 1 1 calc R U . . .
C53A C 0.58214(15) 0.16590(14) 0.63347(11) 0.056(2) Uani 1 1 d G U . . .
H53A H 0.6135 0.1644 0.6507 0.068 Uiso 1 1 calc R U . . .
C54A C 0.55671(16) 0.13632(12) 0.61962(11) 0.059(2) Uani 1 1 d G U . . .
H54A H 0.5707 0.1146 0.6274 0.070 Uiso 1 1 calc R U . . .
C55A C 0.51081(13) 0.13845(9) 0.59440(9) 0.052(2) Uani 1 1 d G U . . .
C56A C 0.49034(13) 0.17017(9) 0.58303(9) 0.049(2) Uani 1 1 d G U . . .
C61A C 0.44444(15) 0.17231(11) 0.55782(11) 0.053(2) Uani 1 1 d G U . . .
H61A H 0.4304 0.1940 0.5500 0.063 Uiso 1 1 calc R U . . .
C62A C 0.41900(15) 0.14272(14) 0.54397(12) 0.059(2) Uani 1 1 d G U . . .
H62A H 0.3876 0.1442 0.5267 0.070 Uiso 1 1 calc R U . . .
C63A C 0.43947(18) 0.11100(12) 0.55534(13) 0.061(2) Uani 1 1 d G U . . .
H63A H 0.4221 0.0908 0.5459 0.074 Uiso 1 1 calc R U . . .
C64A C 0.48537(18) 0.10887(9) 0.58056(13) 0.059(2) Uani 1 1 d G U . . .
N11B N 0.6479(2) 0.22476(16) 0.57748(16) 0.071(2) Uani 1 1 d G U . . .
C12B C 0.6392(2) 0.18990(18) 0.57312(16) 0.068(2) Uani 1 1 d G U . . .
C13B C 0.6721(3) 0.16690(14) 0.5939(2) 0.087(3) Uani 1 1 d G U . . .
H13B H 0.6662 0.1431 0.5910 0.104 Uiso 1 1 calc R U . . .
C14B C 0.7138(3) 0.1788(2) 0.61913(19) 0.102(3) Uani 1 1 d DG U . . .
C15B C 0.7225(2) 0.2136(2) 0.62349(17) 0.097(3) Uani 1 1 d G U . . .
H15B H 0.7510 0.2217 0.6407 0.117 Uiso 1 1 calc R U . . .
C16B C 0.6895(3) 0.23661(15) 0.60266(19) 0.081(3) Uani 1 1 d G U . . .
H16B H 0.6955 0.2604 0.6056 0.097 Uiso 1 1 calc R U . . .
C17B C 0.7480(5) 0.1526(3) 0.6430(3) 0.136(4) Uiso 0.5 1 d D U P A 1
H17C H 0.7280 0.1411 0.6560 0.164 Uiso 0.5 1 calc R U P A 1
H17D H 0.7595 0.1351 0.6298 0.164 Uiso 0.5 1 calc R U P A 1
O18B O 0.7902(7) 0.1680(6) 0.6648(5) 0.206(10) Uiso 0.5 1 d D U P A 1
C17I C 0.7480(5) 0.1526(3) 0.6430(3) 0.136(4) Uiso 0.5 1 d . U P A 2
H17E H 0.7837 0.1608 0.6495 0.164 Uiso 0.5 1 calc R U P A 2
H17F H 0.7373 0.1510 0.6635 0.164 Uiso 0.5 1 calc R U P A 2
O18I O 0.7456(10) 0.1207(3) 0.6288(6) 0.200(10) Uiso 0.5 1 d D U P A 2
N21B N 0.5182(2) 0.19072(16) 0.50993(14) 0.062(2) Uani 1 1 d G U . . .
N22B N 0.5619(2) 0.20670(12) 0.53161(16) 0.059(2) Uani 1 1 d G U . . .
C23B C 0.5958(2) 0.18072(18) 0.54836(15) 0.063(2) Uani 1 1 d G U . . .
C24B C 0.5732(3) 0.14868(14) 0.53703(19) 0.070(3) Uani 1 1 d G U . . .
H24B H 0.5876 0.1269 0.5441 0.084 Uiso 1 1 calc R U . . .
C25B C 0.5252(3) 0.15486(15) 0.51328(17) 0.071(3) Uani 1 1 d G U . . .
H25B H 0.5019 0.1380 0.5017 0.086 Uiso 1 1 calc R U . . .
C26B C 0.4796(4) 0.2099(3) 0.4891(2) 0.055(2) Uani 1 1 d . U . . .
H26C H 0.4765 0.2315 0.5006 0.066 Uiso 1 1 calc R U . . .
H26D H 0.4471 0.1973 0.4855 0.066 Uiso 1 1 calc R U . . .
N31B N 0.2715(2) 0.30139(14) 0.26047(15) 0.062(2) Uani 1 1 d G U . . .
C32B C 0.28927(18) 0.33332(17) 0.27305(13) 0.066(3) Uani 1 1 d G U . . .
C33B C 0.2617(2) 0.36243(13) 0.25995(16) 0.063(2) Uani 1 1 d G U . . .
H33B H 0.2738 0.3843 0.2686 0.075 Uiso 1 1 calc R U . . .
C34B C 0.2165(2) 0.35960(14) 0.23427(16) 0.066(2) Uani 1 1 d DG U . . .
C35B C 0.1987(2) 0.32766(17) 0.22168(14) 0.070(3) Uani 1 1 d G U . . .
H35B H 0.1678 0.3257 0.2041 0.085 Uiso 1 1 calc R U . . .
C36B C 0.2263(2) 0.29856(13) 0.23478(16) 0.065(3) Uani 1 1 d G U . . .
H36B H 0.2142 0.2767 0.2262 0.078 Uiso 1 1 calc R U . . .
C37B C 0.1845(3) 0.3914(2) 0.2213(2) 0.073(3) Uiso 0.5 1 d D U P B 1
H37C H 0.1792 0.4040 0.2404 0.088 Uiso 0.5 1 calc R U P B 1
H37D H 0.2036 0.4064 0.2103 0.088 Uiso 0.5 1 calc R U P B 1
O38B O 0.1375(4) 0.3838(3) 0.1990(3) 0.060(4) Uiso 0.5 1 d D U P B 1
C37I C 0.1845(3) 0.3914(2) 0.2213(2) 0.073(3) Uiso 0.5 1 d . U P B 2
H37E H 0.1625 0.3961 0.2357 0.088 Uiso 0.5 1 calc R U P B 2
H37F H 0.2075 0.4112 0.2228 0.088 Uiso 0.5 1 calc R U P B 2
O38I O 0.1543(5) 0.3877(3) 0.1885(3) 0.086(5) Uiso 0.5 1 d D U P B 2
N41B N 0.3599(3) 0.30259(16) 0.30856(17) 0.076(2) Uani 1 1 d G U . . .
N42B N 0.4082(2) 0.30998(18) 0.33147(18) 0.087(3) Uani 1 1 d G U . . .
C43B C 0.4136(3) 0.34599(19) 0.3339(2) 0.101(4) Uani 1 1 d G U . . .
H43B H 0.4423 0.3580 0.3475 0.122 Uiso 1 1 calc R U . . .
C44B C 0.3687(3) 0.36085(15) 0.3125(2) 0.097(3) Uani 1 1 d G U . . .
H44B H 0.3621 0.3846 0.3093 0.117 Uiso 1 1 calc R U . . .
C45B C 0.3355(2) 0.3340(2) 0.29685(18) 0.080(3) Uani 1 1 d G U . . .
C46B C 0.4403(4) 0.2853(3) 0.3500(3) 0.082(3) Uani 1 1 d . U . . .
H46C H 0.4757 0.2936 0.3547 0.099 Uiso 1 1 calc R U . . .
H46D H 0.4370 0.2646 0.3361 0.099 Uiso 1 1 calc R U . . .
C51B C 0.48621(19) 0.21868(13) 0.45457(11) 0.060(2) Uani 1 1 d G U . . .
C52B C 0.52496(19) 0.20291(13) 0.44496(15) 0.066(3) Uani 1 1 d G U . . .
H52B H 0.5461 0.1865 0.4591 0.079 Uiso 1 1 calc R U . . .
C53B C 0.53273(18) 0.21117(14) 0.41463(15) 0.066(3) Uani 1 1 d G U . . .
H53B H 0.5592 0.2004 0.4081 0.079 Uiso 1 1 calc R U . . .
C54B C 0.50175(19) 0.23520(14) 0.39392(12) 0.066(3) Uani 1 1 d G U . . .
H54B H 0.5071 0.2408 0.3732 0.079 Uiso 1 1 calc R U . . .
C55B C 0.46300(15) 0.25097(11) 0.40353(10) 0.065(2) Uani 1 1 d G U . . .
C56B C 0.45523(15) 0.24271(10) 0.43386(10) 0.061(2) Uani 1 1 d G U . . .
C61B C 0.41648(19) 0.25849(14) 0.44347(13) 0.063(3) Uani 1 1 d G U . . .
H61B H 0.4112 0.2528 0.4642 0.076 Uiso 1 1 calc R U . . .
C62B C 0.38550(18) 0.28252(14) 0.42276(16) 0.078(3) Uani 1 1 d G U . . .
H62B H 0.3590 0.2933 0.4293 0.094 Uiso 1 1 calc R U . . .
C63B C 0.3933(2) 0.29078(14) 0.39244(16) 0.077(3) Uani 1 1 d G U . . .
H63B H 0.3721 0.3072 0.3783 0.092 Uiso 1 1 calc R U . . .
C64B C 0.4320(2) 0.27500(14) 0.38283(12) 0.071(3) Uani 1 1 d G U . . .
N11C N 0.6308(2) 0.24918(17) 0.50259(14) 0.063(2) Uani 1 1 d G U . . .
C12C C 0.6114(2) 0.26804(15) 0.47359(17) 0.060(2) Uani 1 1 d G U . . .
C13C C 0.6340(3) 0.26602(18) 0.44809(14) 0.068(3) Uani 1 1 d G U . . .
H13C H 0.6207 0.2789 0.4283 0.082 Uiso 1 1 calc R U . . .
C14C C 0.6761(3) 0.2451(2) 0.45159(15) 0.080(3) Uani 1 1 d DG U . . .
C15C C 0.6956(2) 0.22627(18) 0.48059(19) 0.079(3) Uani 1 1 d G U . . .
H15C H 0.7244 0.2120 0.4830 0.095 Uiso 1 1 calc R U . . .
C16C C 0.6730(2) 0.22830(17) 0.50609(15) 0.076(3) Uani 1 1 d G U . . .
H16C H 0.6863 0.2154 0.5259 0.091 Uiso 1 1 calc R U . . .
C17C C 0.7038(5) 0.2415(4) 0.4248(3) 0.127(5) Uiso 1 1 d D U . . .
H17G H 0.7336 0.2570 0.4303 0.152 Uiso 1 1 calc R U . . .
H17H H 0.7166 0.2179 0.4251 0.152 Uiso 1 1 calc R U . . .
O18C O 0.6729(7) 0.2489(5) 0.3933(2) 0.261(8) Uiso 1 1 d D U . . .
N21C N 0.5488(2) 0.28567(15) 0.49955(14) 0.059(2) Uani 1 1 d G U . . .
N22C N 0.5064(2) 0.30810(15) 0.49262(14) 0.0564(19) Uani 1 1 d G U . . .
C23C C 0.5012(2) 0.32370(15) 0.46127(15) 0.061(2) Uani 1 1 d G U . . .
H23C H 0.4759 0.3399 0.4505 0.073 Uiso 1 1 calc R U . . .
C24C C 0.5404(3) 0.31091(18) 0.44883(14) 0.061(2) Uani 1 1 d G U . . .
H24C H 0.5459 0.3170 0.4283 0.074 Uiso 1 1 calc R U . . .
C25C C 0.5698(2) 0.28741(16) 0.47249(17) 0.062(2) Uani 1 1 d G U . . .
C26C C 0.4782(3) 0.3133(3) 0.5147(3) 0.060(2) Uani 1 1 d . U . . .
H26E H 0.4771 0.2916 0.5266 0.072 Uiso 1 1 calc R U . . .
H26F H 0.4428 0.3190 0.5017 0.072 Uiso 1 1 calc R U . . .
N31C N 0.3432(3) 0.4591(2) 0.66923(17) 0.094(3) Uani 1 1 d G U . . .
C32C C 0.3616(3) 0.4337(2) 0.6928(2) 0.098(3) Uani 1 1 d G U . . .
C33C C 0.3393(3) 0.4284(2) 0.71810(18) 0.104(3) Uani 1 1 d G U . . .
H33C H 0.3519 0.4111 0.7342 0.124 Uiso 1 1 calc R U . . .
C34C C 0.2985(3) 0.4486(2) 0.71980(19) 0.106(3) Uani 1 1 d DG U . . .
C35C C 0.2801(3) 0.4740(2) 0.6962(2) 0.106(3) Uani 1 1 d G U . . .
H35C H 0.2522 0.4877 0.6974 0.128 Uiso 1 1 calc R U . . .
C36C C 0.3024(3) 0.47922(19) 0.67093(19) 0.098(3) Uani 1 1 d G U . . .
H36C H 0.2898 0.4966 0.6548 0.118 Uiso 1 1 calc R U . . .
C37C C 0.2748(5) 0.4405(4) 0.7478(3) 0.125(4) Uani 1 1 d D U . . .
H37G H 0.2638 0.4163 0.7460 0.150 Uiso 1 1 calc R U . . .
H37H H 0.3009 0.4434 0.7696 0.150 Uiso 1 1 calc R U . . .
O38C O 0.2334(4) 0.4612(3) 0.7466(3) 0.170(5) Uani 1 1 d D U . . .
N41C N 0.4226(3) 0.4227(2) 0.66290(19) 0.106(3) Uani 1 1 d G U . . .
N42C N 0.4674(3) 0.4031(3) 0.6666(2) 0.114(3) Uani 1 1 d G U . . .
C43C C 0.4766(3) 0.3839(2) 0.6965(2) 0.131(4) Uani 1 1 d G U . . .
H43C H 0.5042 0.3685 0.7051 0.158 Uiso 1 1 calc R U . . .
C44C C 0.4375(4) 0.3915(3) 0.7112(2) 0.127(4) Uani 1 1 d G U . . .
H44C H 0.4343 0.3822 0.7313 0.153 Uiso 1 1 calc R U . . .
C45C C 0.4041(3) 0.4155(3) 0.6904(2) 0.111(3) Uani 1 1 d G U . . .
C46C C 0.4918(5) 0.4012(4) 0.6415(3) 0.107(3) Uani 1 1 d . U . . .
H46E H 0.5287 0.3981 0.6524 0.128 Uiso 1 1 calc R U . . .
H46F H 0.4875 0.4235 0.6299 0.128 Uiso 1 1 calc R U . . .
C51C C 0.4978(2) 0.34099(14) 0.54029(12) 0.063(2) Uani 1 1 d G U . . .
C52C C 0.5379(2) 0.36158(17) 0.53817(15) 0.071(3) Uani 1 1 d G U . . .
H52C H 0.5522 0.3586 0.5203 0.085 Uiso 1 1 calc R U . . .
C53C C 0.55706(19) 0.38651(15) 0.56212(17) 0.081(3) Uani 1 1 d G U . . .
H53C H 0.5845 0.4006 0.5607 0.097 Uiso 1 1 calc R U . . .
C54C C 0.5361(2) 0.39086(13) 0.58820(15) 0.083(3) Uani 1 1 d G U . . .
H54C H 0.5492 0.4079 0.6046 0.100 Uiso 1 1 calc R U . . .
C55C C 0.49597(17) 0.37028(11) 0.59032(11) 0.074(2) Uani 1 1 d G U . . .
C56C C 0.47682(15) 0.34534(11) 0.56637(11) 0.072(2) Uani 1 1 d G U . . .
C61C C 0.43670(19) 0.32476(14) 0.56849(16) 0.078(3) Uani 1 1 d G U . . .
H61C H 0.4236 0.3077 0.5521 0.094 Uiso 1 1 calc R U . . .
C62C C 0.4157(2) 0.32911(17) 0.59457(18) 0.091(3) Uani 1 1 d G U . . .
H62C H 0.3883 0.3150 0.5960 0.109 Uiso 1 1 calc R U . . .
C63C C 0.4349(2) 0.35404(19) 0.61852(15) 0.095(3) Uani 1 1 d G U . . .
H63C H 0.4205 0.3570 0.6363 0.114 Uiso 1 1 calc R U . . .
C64C C 0.4750(2) 0.37462(16) 0.61640(13) 0.090(3) Uani 1 1 d G U . . .
N11D N 0.4439(2) 0.07687(13) 0.65212(16) 0.070(2) Uani 1 1 d G U . . .
C12D C 0.42336(19) 0.10907(16) 0.64305(14) 0.061(2) Uani 1 1 d G U . . .
C13D C 0.4496(2) 0.13793(12) 0.65817(17) 0.062(2) Uani 1 1 d G U . . .
H13D H 0.4355 0.1599 0.6520 0.074 Uiso 1 1 calc R U . . .
C14D C 0.4963(2) 0.13459(15) 0.68236(17) 0.068(2) Uani 1 1 d DG U . . .
C15D C 0.5169(2) 0.10238(18) 0.69143(16) 0.079(3) Uani 1 1 d G U . . .
H15D H 0.5489 0.1001 0.7080 0.094 Uiso 1 1 calc R U . . .
C16D C 0.4907(3) 0.07352(13) 0.67631(17) 0.083(3) Uani 1 1 d G U . . .
H16D H 0.5048 0.0515 0.6825 0.099 Uiso 1 1 calc R U . . .
C17D C 0.5229(4) 0.1669(2) 0.6989(3) 0.084(3) Uani 1 1 d D U . . .
H17I H 0.5180 0.1851 0.6819 0.101 Uiso 1 1 calc R U . . .
H17J H 0.5068 0.1746 0.7158 0.101 Uiso 1 1 calc R U . . .
O18D O 0.5744(3) 0.1625(3) 0.7139(3) 0.158(4) Uani 1 1 d D U . . .
N21D N 0.3513(2) 0.08027(12) 0.60699(16) 0.063(2) Uani 1 1 d G U . . .
N22D N 0.3021(2) 0.08903(14) 0.58603(16) 0.071(2) Uani 1 1 d G U . . .
C23D C 0.2976(2) 0.12511(15) 0.58598(17) 0.064(3) Uani 1 1 d G U . . .
H23D H 0.2686 0.1379 0.5740 0.077 Uiso 1 1 calc R U . . .
C24D C 0.3439(3) 0.13865(11) 0.60690(18) 0.061(2) Uani 1 1 d G U . . .
H24D H 0.3514 0.1621 0.6114 0.073 Uiso 1 1 calc R U . . .
C25D C 0.3771(2) 0.11094(16) 0.61989(16) 0.059(2) Uani 1 1 d G U . . .
C26D C 0.2655(4) 0.0655(3) 0.5664(3) 0.075(3) Uani 1 1 d . U . . .
H26G H 0.2310 0.0754 0.5620 0.090 Uiso 1 1 calc R U . . .
H26H H 0.2666 0.0442 0.5793 0.090 Uiso 1 1 calc R U . . .
N31D N 0.0616(4) 0.0007(3) 0.3374(2) 0.127(3) Uani 1 1 d G U . . .
C32D C 0.0760(3) -0.0333(3) 0.3430(2) 0.137(4) Uani 1 1 d G U . . .
C33D C 0.0443(5) -0.0589(2) 0.3253(3) 0.151(5) Uani 1 1 d G U . . .
H33D H 0.0542 -0.0821 0.3292 0.181 Uiso 1 1 calc R U . . .
C34D C -0.0017(4) -0.0505(3) 0.3021(3) 0.165(5) Uani 1 1 d DG U . . .
C35D C -0.0161(3) -0.0165(3) 0.2965(2) 0.158(5) Uani 1 1 d G U . . .
H35D H -0.0475 -0.0108 0.2806 0.190 Uiso 1 1 calc R U . . .
C36D C 0.0155(4) 0.0091(2) 0.3141(3) 0.152(5) Uani 1 1 d G U . . .
H36D H 0.0057 0.0323 0.3103 0.182 Uiso 1 1 calc R U . . .
C37D C -0.0410(5) -0.0783(4) 0.2858(4) 0.188(6) Uiso 0.5 1 d D U P C 1
H37I H -0.0660 -0.0804 0.2985 0.225 Uiso 0.5 1 calc R U P C 1
H37J H -0.0596 -0.0713 0.2628 0.225 Uiso 0.5 1 calc R U P C 1
O38D O -0.0185(9) -0.1096(3) 0.2849(6) 0.178(9) Uiso 0.5 1 d D U P C 1
C37K C -0.0410(5) -0.0783(4) 0.2858(4) 0.188(6) Uiso 0.5 1 d . U P C 2
H37K H -0.0248 -0.1010 0.2910 0.225 Uiso 0.5 1 calc R U P C 2
H37L H -0.0697 -0.0773 0.2955 0.225 Uiso 0.5 1 calc R U P C 2
O38K O -0.0595(11) -0.0745(7) 0.2517(4) 0.239(12) Uiso 0.5 1 d D U P C 2
N41D N 0.1504(4) -0.01131(18) 0.3825(2) 0.105(3) Uani 1 1 d G U . . .
N42D N 0.1963(3) -0.0248(2) 0.4041(2) 0.110(3) Uani 1 1 d G U . . .
C43D C 0.1935(4) -0.0610(2) 0.4018(3) 0.130(4) Uani 1 1 d G U . . .
H43D H 0.2190 -0.0765 0.4136 0.156 Uiso 1 1 calc R U . . .
C44D C 0.1459(5) -0.06976(19) 0.3787(3) 0.133(4) Uani 1 1 d G U . . .
H44D H 0.1340 -0.0922 0.3724 0.160 Uiso 1 1 calc R U . . .
C45D C 0.1193(3) -0.0391(3) 0.3668(2) 0.129(4) Uani 1 1 d G U . . .
C46D C 0.2314(5) -0.0053(3) 0.4264(3) 0.095(3) Uani 1 1 d . U . . .
H46G H 0.2361 0.0159 0.4149 0.114 Uiso 1 1 calc R U . . .
H46H H 0.2643 -0.0177 0.4322 0.114 Uiso 1 1 calc R U . . .
C51D C 0.2752(2) 0.05694(13) 0.53317(13) 0.070(2) Uani 1 1 d G U . . .
C52D C 0.3175(2) 0.07073(13) 0.52614(16) 0.073(3) Uani 1 1 d G U . . .
H52D H 0.3394 0.0858 0.5416 0.088 Uiso 1 1 calc R U . . .
C53D C 0.32763(18) 0.06247(14) 0.49654(18) 0.076(3) Uani 1 1 d G U . . .
H53D H 0.3565 0.0719 0.4917 0.092 Uiso 1 1 calc R U . . .
C54D C 0.2955(2) 0.04041(14) 0.47398(14) 0.074(3) Uani 1 1 d G U . . .
H54D H 0.3025 0.0348 0.4537 0.088 Uiso 1 1 calc R U . . .
C55D C 0.25321(17) 0.02661(10) 0.48101(11) 0.074(2) Uani 1 1 d G U . . .
C56D C 0.24305(17) 0.03488(10) 0.51060(11) 0.072(2) Uani 1 1 d G U . . .
C61D C 0.2008(2) 0.02108(15) 0.51763(15) 0.073(3) Uani 1 1 d G U . . .
H61D H 0.1938 0.0267 0.5379 0.088 Uiso 1 1 calc R U . . .
C62D C 0.16863(19) -0.00098(15) 0.49507(19) 0.086(3) Uani 1 1 d G U . . .
H62D H 0.1397 -0.0104 0.4999 0.103 Uiso 1 1 calc R U . . .
C63D C 0.1788(2) -0.00925(14) 0.46547(17) 0.089(3) Uani 1 1 d G U . . .
H63D H 0.1568 -0.0243 0.4501 0.107 Uiso 1 1 calc R U . . .
C64D C 0.2211(2) 0.00455(14) 0.45844(13) 0.083(3) Uani 1 1 d G U . . .
N11E N 0.3642(2) 0.21886(15) 0.31100(15) 0.072(2) Uani 1 1 d G U . . .
C12E C 0.3519(2) 0.20903(17) 0.33948(17) 0.068(2) Uani 1 1 d G U . . .
C13E C 0.3795(3) 0.18334(17) 0.35973(14) 0.069(3) Uani 1 1 d G U . . .
H13E H 0.3711 0.1766 0.3792 0.083 Uiso 1 1 calc R U . . .
C14E C 0.4194(3) 0.16749(15) 0.35148(17) 0.075(3) Uani 1 1 d DG U . . .
C15E C 0.4317(2) 0.17732(18) 0.32300(19) 0.078(3) Uani 1 1 d G U . . .
H15E H 0.4590 0.1665 0.3174 0.093 Uiso 1 1 calc R U . . .
C16E C 0.4041(3) 0.20301(18) 0.30275(15) 0.079(3) Uani 1 1 d G U . . .
H16E H 0.4125 0.2097 0.2833 0.095 Uiso 1 1 calc R U . . .
C17E C 0.4501(4) 0.1404(3) 0.3754(3) 0.095(3) Uani 1 1 d D U . . .
H17K H 0.4656 0.1510 0.3975 0.114 Uiso 1 1 calc R U . . .
H17L H 0.4267 0.1223 0.3783 0.114 Uiso 1 1 calc R U . . .
O18E O 0.4882(4) 0.1258(2) 0.3645(2) 0.142(4) Uani 1 1 d D U . . .
N21E N 0.2823(2) 0.24869(16) 0.32168(14) 0.061(2) Uani 1 1 d G U . . .
N22E N 0.2402(2) 0.25905(16) 0.33248(16) 0.067(2) Uani 1 1 d G U . . .
C23E C 0.2427(3) 0.24115(19) 0.36231(17) 0.075(3) Uani 1 1 d G U . . .
H23E H 0.2193 0.2432 0.3749 0.090 Uiso 1 1 calc R U . . .
C24E C 0.2863(3) 0.21972(18) 0.36994(15) 0.071(3) Uani 1 1 d G U . . .
H24E H 0.2971 0.2049 0.3886 0.085 Uiso 1 1 calc R U . . .
C25E C 0.3108(2) 0.22438(17) 0.34483(18) 0.068(2) Uani 1 1 d G U . . .
C26E C 0.2066(4) 0.2853(3) 0.3162(3) 0.067(2) Uani 1 1 d . U . . .
H26I H 0.1724 0.2806 0.3186 0.080 Uiso 1 1 calc R U . . .
H26J H 0.2036 0.2848 0.2922 0.080 Uiso 1 1 calc R U . . .
N31E N 0.4544(3) -0.00366(15) 0.64932(19) 0.089(3) Uani 1 1 d G U . . .
C32E C 0.4457(3) -0.0176(2) 0.6776(2) 0.099(3) Uani 1 1 d G U . . .
C33E C 0.4772(4) -0.0434(2) 0.69507(17) 0.112(4) Uani 1 1 d G U . . .
H33E H 0.4712 -0.0529 0.7144 0.134 Uiso 1 1 calc R U . . .
C34E C 0.5175(3) -0.05509(19) 0.6844(2) 0.114(4) Uani 1 1 d DG U . . .
C35E C 0.5262(3) -0.0411(2) 0.6561(2) 0.114(4) Uani 1 1 d G U . . .
H35E H 0.5538 -0.0491 0.6488 0.137 Uiso 1 1 calc R U . . .
C36E C 0.4947(3) -0.01539(19) 0.63860(17) 0.101(3) Uani 1 1 d G U . . .
H36E H 0.5007 -0.0058 0.6193 0.121 Uiso 1 1 calc R U . . .
C37E C 0.5564(5) -0.0811(4) 0.7049(3) 0.143(5) Uiso 1 1 d D U . . .
H37M H 0.5470 -0.1042 0.6958 0.171 Uiso 1 1 calc R U . . .
H37N H 0.5906 -0.0757 0.7030 0.171 Uiso 1 1 calc R U . . .
O38E O 0.5580(5) -0.0805(3) 0.7384(2) 0.171(5) Uiso 1 1 d D U . . .
N41E N 0.3736(3) 0.0206(2) 0.66616(18) 0.097(3) Uani 1 1 d G U . . .
N42E N 0.3329(3) 0.0272(2) 0.6797(2) 0.115(3) Uani 1 1 d G U . . .
C43E C 0.3402(4) 0.0067(3) 0.7086(2) 0.133(4) Uani 1 1 d G U . . .
H43E H 0.3185 0.0060 0.7225 0.159 Uiso 1 1 calc R U . . .
C44E C 0.3854(4) -0.0126(2) 0.7129(2) 0.130(4) Uani 1 1 d G U . . .
H44E H 0.3994 -0.0285 0.7303 0.156 Uiso 1 1 calc R U . . .
C45E C 0.4061(3) -0.0040(2) 0.6867(2) 0.106(3) Uani 1 1 d G U . . .
C46E C 0.1995(5) 0.4453(3) 0.3316(3) 0.093(3) Uani 1 1 d . U . . .
H46I H 0.2083 0.4447 0.3562 0.111 Uiso 1 1 calc R U . . .
H46J H 0.2315 0.4497 0.3259 0.111 Uiso 1 1 calc R U . . .
C51E C 0.2233(2) 0.32112(11) 0.32975(15) 0.067(2) Uani 1 1 d G U . . .
C52E C 0.2708(2) 0.32482(15) 0.35314(15) 0.077(3) Uani 1 1 d G U . . .
H52E H 0.2914 0.3053 0.3610 0.093 Uiso 1 1 calc R U . . .
C53E C 0.28818(17) 0.35705(17) 0.36501(14) 0.079(3) Uani 1 1 d G U . . .
H53E H 0.3206 0.3596 0.3810 0.094 Uiso 1 1 calc R U . . .
C54E C 0.25810(19) 0.38557(14) 0.35349(14) 0.076(3) Uani 1 1 d G U . . .
H54E H 0.2700 0.4076 0.3616 0.091 Uiso 1 1 calc R U . . .
C55E C 0.21063(17) 0.38187(11) 0.33010(11) 0.070(3) Uani 1 1 d G U . . .
C56E C 0.19324(16) 0.34964(11) 0.31823(11) 0.073(3) Uani 1 1 d G U . . .
C61E C 0.14577(18) 0.34594(15) 0.29484(13) 0.074(3) Uani 1 1 d G U . . .
H61E H 0.1339 0.3239 0.2867 0.089 Uiso 1 1 calc R U . . .
C62E C 0.11568(18) 0.37447(19) 0.28332(14) 0.083(3) Uani 1 1 d G U . . .
H62E H 0.0832 0.3719 0.2673 0.100 Uiso 1 1 calc R U . . .
C63E C 0.1331(2) 0.40669(16) 0.29519(16) 0.090(3) Uani 1 1 d G U . . .
H63E H 0.1125 0.4262 0.2873 0.108 Uiso 1 1 calc R U . . .
C64E C 0.1805(2) 0.41039(12) 0.31858(16) 0.080(3) Uani 1 1 d G U . . .
N11F N 0.3590(3) 0.2635(2) 0.24550(19) 0.094(3) Uani 1 1 d G U . . .
C12F C 0.3414(3) 0.2423(2) 0.2180(2) 0.101(3) Uani 1 1 d G U . . .
C13F C 0.3677(4) 0.2402(2) 0.1944(2) 0.135(4) Uani 1 1 d G U . . .
H13F H 0.3556 0.2257 0.1756 0.162 Uiso 1 1 calc R U . . .
C14F C 0.4117(4) 0.2594(3) 0.1983(2) 0.158(4) Uani 1 1 d DG U . . .
C15F C 0.4293(3) 0.2806(3) 0.2258(3) 0.144(4) Uani 1 1 d G U . . .
H15F H 0.4593 0.2937 0.2285 0.173 Uiso 1 1 calc R U . . .
C16F C 0.4030(3) 0.2827(2) 0.2494(2) 0.117(4) Uani 1 1 d G U . . .
H16F H 0.4150 0.2972 0.2682 0.140 Uiso 1 1 calc R U . . .
C17F C 0.4438(6) 0.2588(5) 0.1740(4) 0.220(7) Uiso 1 1 d D U . . .
H17M H 0.4601 0.2813 0.1742 0.264 Uiso 1 1 calc R U . . .
H17N H 0.4712 0.2416 0.1816 0.264 Uiso 1 1 calc R U . . .
O18F O 0.4152(11) 0.2512(7) 0.1417(4) 0.416(15) Uiso 1 1 d D U . . .
N21F N 0.2803(3) 0.22466(18) 0.24410(15) 0.076(2) Uani 1 1 d G U . . .
N22F N 0.2377(3) 0.20239(19) 0.23678(18) 0.083(2) Uani 1 1 d G U . . .
C23F C 0.2323(3) 0.1874(2) 0.2052(2) 0.099(3) Uani 1 1 d G U . . .
H23F H 0.2069 0.1714 0.1941 0.119 Uiso 1 1 calc R U . . .
C24F C 0.2716(4) 0.2004(2) 0.19294(17) 0.105(3) Uani 1 1 d G U . . .
H24F H 0.2771 0.1946 0.1723 0.125 Uiso 1 1 calc R U . . .
C25F C 0.3013(3) 0.2234(2) 0.2170(2) 0.091(3) Uani 1 1 d G U . . .
C26F C 0.2115(4) 0.1945(3) 0.2604(3) 0.072(3) Uani 1 1 d . U . . .
H26K H 0.1767 0.1866 0.2484 0.086 Uiso 1 1 calc R U . . .
H26L H 0.2083 0.2155 0.2728 0.086 Uiso 1 1 calc R U . . .
N31F N 0.0840(3) 0.03870(18) 0.40778(14) 0.080(2) Uani 1 1 d G U . . .
C32F C 0.1071(2) 0.06153(16) 0.43302(18) 0.070(2) Uani 1 1 d G U . . .
C33F C 0.0883(3) 0.06555(16) 0.46011(15) 0.069(3) Uani 1 1 d G U . . .
H33F H 0.1042 0.0811 0.4774 0.083 Uiso 1 1 calc R U . . .
C34F C 0.0463(3) 0.04674(19) 0.46194(16) 0.076(3) Uani 1 1 d DG U . . .
C35F C 0.0232(2) 0.02392(18) 0.4367(2) 0.090(3) Uani 1 1 d G U . . .
H35F H -0.0055 0.0111 0.4379 0.108 Uiso 1 1 calc R U . . .
C36F C 0.0420(3) 0.01990(17) 0.40961(17) 0.088(3) Uani 1 1 d G U . . .
H36F H 0.0262 0.0043 0.3924 0.106 Uiso 1 1 calc R U . . .
C37F C 0.0275(4) 0.0523(3) 0.4926(2) 0.084(3) Uani 1 1 d D U . . .
H37O H 0.0554 0.0468 0.5129 0.101 Uiso 1 1 calc R U . . .
H37P H 0.0187 0.0767 0.4937 0.101 Uiso 1 1 calc R U . . .
O38F O -0.0147(3) 0.03253(19) 0.4919(2) 0.098(3) Uani 1 1 d D U . . .
N41F N 0.1686(2) 0.07208(15) 0.40291(15) 0.067(2) Uani 1 1 d G U . . .
N42F N 0.2148(2) 0.09043(17) 0.40804(16) 0.071(2) Uani 1 1 d G U . . .
C43F C 0.2250(2) 0.10790(16) 0.43893(17) 0.067(2) Uani 1 1 d G U . . .
H43F H 0.2535 0.1221 0.4486 0.080 Uiso 1 1 calc R U . . .
C44F C 0.1850(3) 0.10034(18) 0.45290(14) 0.066(2) Uani 1 1 d G U . . .
H44F H 0.1821 0.1086 0.4735 0.080 Uiso 1 1 calc R U . . .
C45F C 0.1502(2) 0.07820(17) 0.43064(19) 0.068(2) Uani 1 1 d G U . . .
C46F C 0.2411(4) 0.0950(3) 0.3844(3) 0.074(3) Uani 1 1 d . U . . .
H46K H 0.2388 0.0737 0.3713 0.089 Uiso 1 1 calc R U . . .
H46L H 0.2775 0.0992 0.3961 0.089 Uiso 1 1 calc R U . . .
C51F C 0.2388(2) 0.16657(13) 0.28568(12) 0.068(2) Uani 1 1 d G U . . .
C52F C 0.2805(2) 0.14856(16) 0.28224(14) 0.071(3) Uani 1 1 d G U . . .
H52F H 0.2942 0.1539 0.2646 0.086 Uiso 1 1 calc R U . . .
C53F C 0.30213(19) 0.12278(15) 0.30467(16) 0.077(3) Uani 1 1 d G U . . .
H53F H 0.3307 0.1105 0.3023 0.093 Uiso 1 1 calc R U . . .
C54F C 0.28201(19) 0.11500(13) 0.33053(14) 0.069(3) Uani 1 1 d G U . . .
H54F H 0.2968 0.0974 0.3459 0.083 Uiso 1 1 calc R U . . .
C55F C 0.24027(15) 0.13300(10) 0.33397(10) 0.067(2) Uani 1 1 d G U . . .
C56F C 0.21864(16) 0.15879(10) 0.31154(10) 0.066(2) Uani 1 1 d G U . . .
C61F C 0.17689(19) 0.17679(13) 0.31498(14) 0.068(3) Uani 1 1 d G U . . .
H61F H 0.1621 0.1944 0.2996 0.082 Uiso 1 1 calc R U . . .
C62F C 0.15678(19) 0.16901(15) 0.34084(16) 0.081(3) Uani 1 1 d G U . . .
H62F H 0.1282 0.1813 0.3432 0.097 Uiso 1 1 calc R U . . .
C63F C 0.1784(2) 0.14323(16) 0.36327(14) 0.076(3) Uani 1 1 d G U . . .
H63F H 0.1647 0.1379 0.3810 0.091 Uiso 1 1 calc R U . . .
C64F C 0.2201(2) 0.12522(14) 0.35984(12) 0.070(2) Uani 1 1 d G U . . .
B11S B 0.3672(3) 0.37995(19) 0.45472(19) 0.082(4) Uiso 1 1 d D . . . .
F12S F 0.3933(3) 0.37061(17) 0.43226(17) 0.120(3) Uiso 1 1 d D . . . .
F13S F 0.3579(3) 0.41517(16) 0.45220(18) 0.124(3) Uiso 1 1 d D . . . .
F14S F 0.3977(3) 0.37238(17) 0.48681(16) 0.119(3) Uiso 1 1 d D . . . .
F15S F 0.3215(2) 0.36247(17) 0.44797(17) 0.117(3) Uiso 1 1 d D . . . .
B21S B 0.3761(3) 0.1342(2) 0.4449(2) 0.132(7) Uiso 1 1 d D . . . .
F22S F 0.3385(3) 0.13526(17) 0.46092(17) 0.110(2) Uiso 1 1 d D . . . .
F23S F 0.3873(4) 0.1670(2) 0.4363(2) 0.185(4) Uiso 1 1 d D . . . .
F24S F 0.3611(3) 0.1136(2) 0.41673(19) 0.148(3) Uiso 1 1 d D . . . .
F25S F 0.4210(3) 0.1206(2) 0.4667(2) 0.185(4) Uiso 1 1 d D . . . .
B31S B 0.4168(4) 0.2403(2) 0.6556(2) 0.143(8) Uiso 1 1 d D . . . .
F32S F 0.4433(4) 0.2221(3) 0.6390(3) 0.197(5) Uiso 1 1 d D . . . .
F33S F 0.4436(4) 0.2690(3) 0.6675(3) 0.224(5) Uiso 1 1 d D . . . .
F34S F 0.4118(4) 0.2216(3) 0.6815(2) 0.200(5) Uiso 1 1 d D . . . .
F35S F 0.3709(4) 0.2491(3) 0.6353(3) 0.192(4) Uiso 1 1 d D . . . .
B41S B 0.8819(3) 0.1251(2) 0.2984(2) 0.125(7) Uiso 1 1 d D . . . .
F42S F 0.9092(4) 0.1531(2) 0.2949(3) 0.211(5) Uiso 1 1 d D . . . .
F43S F 0.9061(3) 0.0965(2) 0.2922(2) 0.148(3) Uiso 1 1 d D . . . .
F44S F 0.8789(3) 0.1242(2) 0.3303(2) 0.173(4) Uiso 1 1 d D . . . .
F45S F 0.8336(3) 0.1259(2) 0.2770(2) 0.191(4) Uiso 1 1 d D . . . .
B51S B 0.8731(4) 0.4409(3) 0.4525(3) 0.072(8) Uiso 0.5 1 d D . P . .
F52S F 0.9182(4) 0.4456(3) 0.4750(3) 0.096(4) Uiso 0.5 1 d D . P . .
F53S F 0.8437(6) 0.4222(4) 0.4656(4) 0.192(9) Uiso 0.5 1 d D . P . .
F54S F 0.8797(4) 0.4247(3) 0.4263(3) 0.073(3) Uiso 0.5 1 d D . P . .
F55S F 0.8508(6) 0.4708(4) 0.4435(4) 0.180(8) Uiso 0.5 1 d D . P . .
P11G P 0.33604(13) 0.24977(8) 0.51870(8) 0.0793(10) Uiso 1 1 d D U . . .
O12G O 0.3905(2) 0.24941(14) 0.52019(15) 0.0615(19) Uiso 1 1 d D U . . .
O13G O 0.3205(6) 0.2241(3) 0.5435(3) 0.178(9) Uiso 0.6667 1 d D U P D 1
C13G C 0.3357(15) 0.2359(9) 0.5768(6) 0.245(18) Uiso 0.6667 1 d D U P D 1
H13G H 0.3255 0.2194 0.5911 0.367 Uiso 0.6667 1 calc R U P D 1
H13H H 0.3728 0.2387 0.5843 0.367 Uiso 0.6667 1 calc R U P D 1
H13I H 0.3195 0.2580 0.5779 0.367 Uiso 0.6667 1 calc R U P D 1
O14G O 0.2975(3) 0.2402(3) 0.48376(19) 0.070(3) Uiso 0.6667 1 d D U P D 1
C14G C 0.3069(5) 0.2096(3) 0.4684(3) 0.051(4) Uiso 0.6667 1 d D U P D 1
H14A H 0.2806 0.2066 0.4471 0.077 Uiso 0.6667 1 calc R U P D 1
H14B H 0.3404 0.2110 0.4646 0.077 Uiso 0.6667 1 calc R U P D 1
H14C H 0.3063 0.1902 0.4830 0.077 Uiso 0.6667 1 calc R U P D 1
O15G O 0.3153(4) 0.2857(2) 0.5266(3) 0.070(3) Uiso 0.6667 1 d D U P D 1
C15G C 0.3155(5) 0.3131(3) 0.5024(3) 0.052(4) Uiso 0.6667 1 d D U P D 1
H15G H 0.3022 0.3342 0.5092 0.079 Uiso 0.6667 1 calc R U P D 1
H15H H 0.3505 0.3169 0.5018 0.079 Uiso 0.6667 1 calc R U P D 1
H15I H 0.2941 0.3063 0.4802 0.079 Uiso 0.6667 1 calc R U P D 1
C23G C 0.3263(11) 0.2275(7) 0.5548(5) 0.042(8) Uiso 0.3333 1 d D U P D 2
H23A H 0.2901 0.2280 0.5534 0.063 Uiso 0.3333 1 calc R U P D 2
H23B H 0.3376 0.2038 0.5549 0.063 Uiso 0.3333 1 calc R U P D 2
H23G H 0.3461 0.2389 0.5753 0.063 Uiso 0.3333 1 calc R U P D 2
C24G C 0.2987(12) 0.2274(9) 0.4809(6) 0.27(4) Uiso 0.3333 1 d D U P D 2
H24G H 0.2626 0.2276 0.4799 0.410 Uiso 0.3333 1 calc R U P D 2
H24H H 0.3030 0.2389 0.4612 0.410 Uiso 0.3333 1 calc R U P D 2
H24I H 0.3105 0.2038 0.4815 0.410 Uiso 0.3333 1 calc R U P D 2
C25G C 0.3123(13) 0.2931(5) 0.5176(9) 0.18(3) Uiso 0.3333 1 d D U P D 2
H25C H 0.2762 0.2926 0.5166 0.267 Uiso 0.3333 1 calc R U P D 2
H25D H 0.3317 0.3053 0.5377 0.267 Uiso 0.3333 1 calc R U P D 2
H25E H 0.3161 0.3049 0.4979 0.267 Uiso 0.3333 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 N22A 100.4(2) . .
N22B Co1 N21C 102.6(3) . .
N22A Co1 N21C 102.5(2) . .
N22B Co1 N11A 167.4(3) . .
N22A Co1 N11A 75.5(3) . .
N21C Co1 N11A 90.0(2) . .
N22B Co1 N11B 76.2(3) . .
N22A Co1 N11B 88.3(2) . .
N21C Co1 N11B 169.2(2) . .
N11A Co1 N11B 91.6(3) . .
N22B Co1 N11C 89.1(2) . .
N22A Co1 N11C 170.4(3) . .
N21C Co1 N11C 75.2(2) . .
N11A Co1 N11C 95.1(3) . .
N11B Co1 N11C 94.0(2) . .
N41B Co2 N11E 100.5(3) . .
N41B Co2 N31B 76.9(3) . .
N11E Co2 N31B 174.0(3) . .
N41B Co2 N21F 161.2(3) . .
N11E Co2 N21F 91.3(3) . .
N31B Co2 N21F 92.6(3) . .
N41B Co2 N21E 94.5(3) . .
N11E Co2 N21E 77.2(2) . .
N31B Co2 N21E 97.5(2) . .
N21F Co2 N21E 102.5(3) . .
N41B Co2 N11F 89.6(3) . .
N11E Co2 N11F 96.3(3) . .
N31B Co2 N11F 89.1(3) . .
N21F Co2 N11F 74.4(3) . .
N21E Co2 N11F 172.9(3) . .
N31A Co3 N11D 172.1(3) . .
N31A Co3 N21D 97.3(2) . .
N11D Co3 N21D 77.1(2) . .
N31A Co3 N41E 94.9(3) . .
N11D Co3 N41E 91.6(3) . .
N21D Co3 N41E 100.1(3) . .
N31A Co3 N41A 76.4(3) . .
N11D Co3 N41A 98.6(3) . .
N21D Co3 N41A 96.9(2) . .
N41E Co3 N41A 161.7(3) . .
N31A Co3 N31E 92.3(3) . .
N11D Co3 N31E 93.6(3) . .
N21D Co3 N31E 169.8(3) . .
N41E Co3 N31E 75.8(3) . .
N41A Co3 N31E 88.4(3) . .
N41C Co4 N41D 160.4(4) 7_556 .
N41C Co4 N31C 78.2(3) 7_556 7_556
N41D Co4 N31C 90.5(3) . 7_556
N41C Co4 N31F 101.0(3) 7_556 .
N41D Co4 N31F 92.1(3) . .
N31C Co4 N31F 173.2(3) 7_556 .
N41C Co4 N41F 93.8(3) 7_556 .
N41D Co4 N41F 103.3(3) . .
N31C Co4 N41F 95.2(3) 7_556 .
N31F Co4 N41F 78.0(3) . .
N41C Co4 N31D 88.9(4) 7_556 .
N41D Co4 N31D 75.4(4) . .
N31C Co4 N31D 92.2(3) 7_556 .
N31F Co4 N31D 94.5(3) . .
N41F Co4 N31D 172.5(3) . .
C12A N11A C16A 120.0 . .
C12A N11A Co1 115.3(4) . .
C16A N11A Co1 124.2(4) . .
C23A C12A N11A 115.6(6) . .
C23A C12A C13A 124.4(6) . .
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 126.0(9) . .
C13A C14A C17A 114.0(9) . .
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 112.0(8) . .
O18A C17A H17A 109.2 . .
C14A C17A H17A 109.2 . .
O18A C17A H17B 109.2 . .
C14A C17A H17B 109.2 . .
H17A C17A H17B 107.9 . .
C26A N21A N22A 122.3(6) . .
C26A N21A C25A 129.5(6) . .
N22A N21A C25A 108.0 . .
C23A N22A N21A 108.0 . .
C23A N22A Co1 112.8(4) . .
N21A N22A Co1 138.7(4) . .
C12A C23A N22A 119.3(6) . .
C12A C23A C24A 132.6(6) . .
N22A C23A C24A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
C24A C25A N21A 108.0 . .
C24A C25A H25A 126.0 . .
N21A C25A H25A 126.0 . .
N21A C26A C51A 114.1(7) . .
N21A C26A H26A 108.7 . .
C51A C26A H26A 108.7 . .
N21A C26A H26B 108.7 . .
C51A C26A H26B 108.7 . .
H26A C26A H26B 107.6 . .
C32A N31A C36A 120.0 . .
C32A N31A Co3 115.4(5) . .
C36A N31A Co3 124.5(5) . .
C45A C32A N31A 117.5(7) . .
C45A C32A C33A 122.5(7) . .
N31A C32A C33A 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 118.2(7) . .
C35A C34A C37A 121.8(7) . .
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 112.0(8) . .
O38A C37A H37A 109.2 . .
C34A C37A H37A 109.2 . .
O38A C37A H37B 109.2 . .
C34A C37A H37B 109.2 . .
H37A C37A H37B 107.9 . .
C45A N41A N42A 108.0 . .
C45A N41A Co3 112.5(4) . .
N42A N41A Co3 138.7(4) . .
C46A N42A C43A 128.0(7) . .
C46A N42A N41A 123.5(7) . .
C43A N42A N41A 108.0 . .
C44A C43A N42A 108.0 . .
C44A C43A H43A 126.0 . .
N42A C43A H43A 126.0 . .
C43A C44A C45A 108.0 . .
C43A C44A H44A 126.0 . .
C45A C44A H44A 126.0 . .
C32A C45A C44A 133.5(7) . .
C32A C45A N41A 118.2(7) . .
C44A C45A N41A 108.0 . .
N42A C46A C64A 113.8(8) . .
N42A C46A H46A 108.8 . .
C64A C46A H46A 108.8 . .
N42A C46A H46B 108.8 . .
C64A C46A H46B 108.8 . .
H46A C46A H46B 107.7 . .
C52A C51A C56A 120.0 . .
C52A C51A C26A 120.7(4) . .
C56A C51A C26A 119.3(4) . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A 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 . .
C61A C56A C55A 120.0 . .
C61A C56A C51A 120.0 . .
C55A C56A C51A 120.0 . .
C56A C61A C62A 120.0 . .
C56A C61A H61A 120.0 . .
C62A C61A H61A 120.0 . .
C63A C62A C61A 120.0 . .
C63A C62A H62A 120.0 . .
C61A C62A H62A 120.0 . .
C64A C63A C62A 120.0 . .
C64A C63A H63A 120.0 . .
C62A C63A H63A 120.0 . .
C63A C64A C55A 120.0 . .
C63A C64A C46A 118.3(5) . .
C55A C64A C46A 121.7(5) . .
C12B N11B C16B 120.0 . .
C12B N11B Co1 114.9(4) . .
C16B N11B Co1 125.0(4) . .
C23B C12B N11B 115.7(6) . .
C23B C12B C13B 124.3(6) . .
N11B C12B C13B 120.0 . .
C14B C13B C12B 120.0 . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C15B 120.0 . .
C13B C14B C17I 118.7(7) . .
C15B C14B C17I 121.2(7) . .
C13B C14B C17B 118.7(7) . .
C15B C14B C17B 121.2(7) . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
O18B C17B C14B 111.9(8) . .
O18B C17B H17C 109.2 . .
C14B C17B H17C 109.2 . .
O18B C17B H17D 109.2 . .
C14B C17B H17D 109.2 . .
H17C C17B H17D 107.9 . .
O18I C17I C14B 112.1(8) . .
O18I C17I H17E 109.2 . .
C14B C17I H17E 109.2 . .
O18I C17I H17F 109.2 . .
C14B C17I H17F 109.2 . .
H17E C17I H17F 107.9 . .
C26B N21B N22B 120.8(6) . .
C26B N21B C25B 131.1(6) . .
N22B N21B C25B 108.0 . .
N21B N22B C23B 108.0 . .
N21B N22B Co1 138.6(4) . .
C23B N22B Co1 112.9(4) . .
C12B C23B N22B 118.8(6) . .
C12B C23B C24B 132.8(6) . .
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 115.6(7) . .
N21B C26B H26C 108.4 . .
C51B C26B H26C 108.4 . .
N21B C26B H26D 108.4 . .
C51B C26B H26D 108.4 . .
H26C C26B H26D 107.4 . .
C32B N31B C36B 120.0 . .
C32B N31B Co2 115.1(4) . .
C36B N31B Co2 124.9(4) . .
C45B C32B N31B 116.3(6) . .
C45B C32B C33B 123.6(6) . .
N31B C32B C33B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B H33B 120.0 . .
C34B C33B H33B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B C37I 120.0(5) . .
C35B C34B C37I 119.9(5) . .
C33B C34B C37B 120.0(5) . .
C35B C34B C37B 119.9(5) . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B N31B 120.0 . .
C35B C36B H36B 120.0 . .
N31B C36B H36B 120.0 . .
O38B C37B C34B 112.9(7) . .
O38B C37B H37C 109.0 . .
C34B C37B H37C 109.0 . .
O38B C37B H37D 109.0 . .
C34B C37B H37D 109.0 . .
H37C C37B H37D 107.8 . .
O38I C37I C34B 112.4(7) . .
O38I C37I H37E 109.1 . .
C34B C37I H37E 109.1 . .
O38I C37I H37F 109.1 . .
C34B C37I H37F 109.1 . .
H37E C37I H37F 107.8 . .
N42B N41B C45B 108.0 . .
N42B N41B Co2 138.5(4) . .
C45B N41B Co2 113.0(4) . .
C46B N42B N41B 123.5(7) . .
C46B N42B C43B 128.2(8) . .
N41B N42B C43B 108.0 . .
C44B C43B N42B 108.0 . .
C44B C43B H43B 126.0 . .
N42B C43B H43B 126.0 . .
C43B C44B C45B 108.0 . .
C43B C44B H44B 126.0 . .
C45B C44B H44B 126.0 . .
C32B C45B N41B 118.6(6) . .
C32B C45B C44B 133.3(6) . .
N41B C45B C44B 108.0 . .
N42B C46B C64B 117.2(9) . .
N42B C46B H46C 108.0 . .
C64B C46B H46C 108.0 . .
N42B C46B H46D 108.0 . .
C64B C46B H46D 108.0 . .
H46C C46B H46D 107.2 . .
C52B C51B C56B 120.0 . .
C52B C51B C26B 118.9(4) . .
C56B C51B C26B 121.1(4) . .
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 . .
C55B C54B C53B 120.0 . .
C55B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B C64B 120.0 . .
C56B C55B C64B 120.0 . .
C61B C56B C55B 120.0 . .
C61B C56B C51B 120.0 . .
C55B C56B C51B 120.0 . .
C56B C61B C62B 120.0 . .
C56B C61B H61B 120.0 . .
C62B C61B H61B 120.0 . .
C63B C62B C61B 120.0 . .
C63B C62B H62B 120.0 . .
C61B C62B H62B 120.0 . .
C62B C63B C64B 120.0 . .
C62B C63B H63B 120.0 . .
C64B C63B H63B 120.0 . .
C63B C64B C55B 120.0 . .
C63B C64B C46B 118.5(5) . .
C55B C64B C46B 121.4(5) . .
C12C N11C C16C 120.0 . .
C12C N11C Co1 116.0(3) . .
C16C N11C Co1 123.9(3) . .
C25C C12C C13C 124.6(5) . .
C25C C12C N11C 115.4(5) . .
C13C C12C N11C 120.0 . .
C12C C13C C14C 120.0 . .
C12C C13C H13C 120.0 . .
C14C C13C H13C 120.0 . .
C13C C14C C15C 120.0 . .
C13C C14C C17C 123.6(6) . .
C15C C14C C17C 116.4(6) . .
C16C C15C C14C 120.0 . .
C16C C15C H15C 120.0 . .
C14C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
O18C C17C C14C 112.7(8) . .
O18C C17C H17G 109.1 . .
C14C C17C H17G 109.1 . .
O18C C17C H17H 109.1 . .
C14C C17C H17H 109.1 . .
H17G C17C H17H 107.8 . .
N22C N21C C25C 108.0 . .
N22C N21C Co1 137.2(3) . .
C25C N21C Co1 114.0(3) . .
C26C N22C N21C 122.7(6) . .
C26C N22C C23C 129.3(6) . .
N21C N22C C23C 108.0 . .
C24C C23C N22C 108.0 . .
C24C C23C H23C 126.0 . .
N22C C23C H23C 126.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
C12C C25C N21C 118.8(5) . .
C12C C25C C24C 133.2(5) . .
N21C C25C C24C 108.0 . .
N22C C26C C51C 115.4(7) . .
N22C C26C H26E 108.4 . .
C51C C26C H26E 108.4 . .
N22C C26C H26F 108.4 . .
C51C C26C H26F 108.4 . .
H26E C26C H26F 107.5 . .
C32C N31C C36C 120.0 . .
C32C N31C Co4 114.1(5) . 7_556
C36C N31C Co4 125.9(5) . 7_556
N31C C32C C33C 120.0 . .
N31C C32C C45C 116.8(7) . .
C33C C32C C45C 123.2(7) . .
C34C C33C C32C 120.0 . .
C34C C33C H33C 120.0 . .
C32C C33C H33C 120.0 . .
C33C C34C C35C 120.0 . .
C33C C34C C37C 116.8(7) . .
C35C C34C C37C 123.1(7) . .
C36C C35C C34C 120.0 . .
C36C C35C H35C 120.0 . .
C34C C35C H35C 120.0 . .
C35C C36C N31C 120.0 . .
C35C C36C H36C 120.0 . .
N31C C36C H36C 120.0 . .
O38C C37C C34C 112.2(7) . .
O38C C37C H37G 109.2 . .
C34C C37C H37G 109.2 . .
O38C C37C H37H 109.2 . .
C34C C37C H37H 109.2 . .
H37G C37C H37H 107.9 . .
N42C N41C C45C 108.0 . .
N42C N41C Co4 138.3(5) . 7_556
C45C N41C Co4 113.1(5) . 7_556
C46C N42C N41C 122.3(8) . .
C46C N42C C43C 129.2(9) . .
N41C N42C C43C 108.0 . .
C44C C43C N42C 108.0 . .
C44C C43C H43C 126.0 . .
N42C C43C H43C 126.0 . .
C43C C44C C45C 108.0 . .
C43C C44C H44C 126.0 . .
C45C C44C H44C 126.0 . .
C32C C45C N41C 117.7(8) . .
C32C C45C C44C 134.2(8) . .
N41C C45C C44C 108.0 . .
N42C C46C C64C 117.3(11) . .
N42C C46C H46E 108.0 . .
C64C C46C H46E 108.0 . .
N42C C46C H46F 108.0 . .
C64C C46C H46F 108.0 . .
H46E C46C H46F 107.2 . .
C52C C51C C56C 120.0 . .
C52C C51C C26C 119.7(5) . .
C56C C51C C26C 120.3(5) . .
C53C C52C C51C 120.0 . .
C53C C52C H52C 120.0 . .
C51C C52C H52C 120.0 . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C53C C54C C55C 120.0 . .
C53C C54C H54C 120.0 . .
C55C C54C H54C 120.0 . .
C56C C55C C54C 120.0 . .
C56C C55C C64C 120.0 . .
C54C C55C C64C 120.0 . .
C61C C56C C55C 120.0 . .
C61C C56C C51C 120.0 . .
C55C C56C C51C 120.0 . .
C62C C61C C56C 120.0 . .
C62C C61C H61C 120.0 . .
C56C C61C H61C 120.0 . .
C61C C62C C63C 120.0 . .
C61C C62C H62C 120.0 . .
C63C C62C H62C 120.0 . .
C64C C63C C62C 120.0 . .
C64C C63C H63C 120.0 . .
C62C C63C H63C 120.0 . .
C63C C64C C55C 120.0 . .
C63C C64C C46C 117.2(7) . .
C55C C64C C46C 122.7(7) . .
C12D N11D C16D 120.0 . .
C12D N11D Co3 114.1(3) . .
C16D N11D Co3 125.9(4) . .
C25D C12D C13D 122.3(5) . .
C25D C12D N11D 117.7(5) . .
C13D C12D N11D 120.0 . .
C12D C13D C14D 120.0 . .
C12D C13D H13D 120.0 . .
C14D C13D H13D 120.0 . .
C15D C14D C13D 120.0 . .
C15D C14D C17D 121.9(6) . .
C13D C14D C17D 118.1(6) . .
C14D C15D C16D 120.0 . .
C14D C15D H15D 120.0 . .
C16D C15D H15D 120.0 . .
C15D C16D N11D 120.0 . .
C15D C16D H16D 120.0 . .
N11D C16D H16D 120.0 . .
O18D C17D C14D 113.2(7) . .
O18D C17D H17I 108.9 . .
C14D C17D H17I 108.9 . .
O18D C17D H17J 108.9 . .
C14D C17D H17J 108.9 . .
H17I C17D H17J 107.7 . .
C25D N21D N22D 108.0 . .
C25D N21D Co3 111.3(4) . .
N22D N21D Co3 140.6(4) . .
C23D N22D N21D 108.0 . .
C23D N22D C26D 126.4(6) . .
N21D N22D C26D 125.4(6) . .
N22D C23D C24D 108.0 . .
N22D C23D H23D 126.0 . .
C24D C23D H23D 126.0 . .
C25D C24D C23D 108.0 . .
C25D C24D H24D 126.0 . .
C23D C24D H24D 126.0 . .
C12D C25D N21D 119.1(5) . .
C12D C25D C24D 132.6(5) . .
N21D C25D C24D 108.0 . .
N22D C26D C51D 112.6(8) . .
N22D C26D H26G 109.1 . .
C51D C26D H26G 109.1 . .
N22D C26D H26H 109.1 . .
C51D C26D H26H 109.1 . .
H26G C26D H26H 107.8 . .
C32D N31D C36D 120.0 . .
C32D N31D Co4 114.2(7) . .
C36D N31D Co4 125.8(7) . .
C45D C32D N31D 116.0(10) . .
C45D C32D C33D 123.9(10) . .
N31D C32D C33D 120.0 . .
C32D C33D C34D 120.0 . .
C32D C33D H33D 120.0 . .
C34D C33D H33D 120.0 . .
C35D C34D C33D 120.0 . .
C35D C34D C37K 118.3(9) . .
C33D C34D C37K 121.1(9) . .
C35D C34D C37D 118.3(9) . .
C33D C34D C37D 121.1(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 112.4(8) . .
O38D C37D H37I 109.1 . .
C34D C37D H37I 109.1 . .
O38D C37D H37J 109.1 . .
C34D C37D H37J 109.1 . .
H37I C37D H37J 107.9 . .
O38K C37K C34D 112.3(8) . .
O38K C37K H37K 109.1 . .
C34D C37K H37K 109.1 . .
O38K C37K H37L 109.1 . .
C34D C37K H37L 109.1 . .
H37K C37K H37L 107.9 . .
N42D N41D C45D 108.0 . .
N42D N41D Co4 137.9(6) . .
C45D N41D Co4 114.1(6) . .
C46D N42D N41D 123.0(9) . .
C46D N42D C43D 128.2(9) . .
N41D N42D C43D 108.0 . .
C44D C43D N42D 108.0 . .
C44D C43D H43D 126.0 . .
N42D C43D H43D 126.0 . .
C43D C44D C45D 108.0 . .
C43D C44D H44D 126.0 . .
C45D C44D H44D 126.0 . .
C32D C45D C44D 131.6(10) . .
C32D C45D N41D 120.0(10) . .
C44D C45D N41D 108.0 . .
N42D C46D C64D 118.4(11) . .
N42D C46D H46G 107.7 . .
C64D C46D H46G 107.7 . .
N42D C46D H46H 107.7 . .
C64D C46D H46H 107.7 . .
H46G C46D H46H 107.1 . .
C52D C51D C56D 120.0 . .
C52D C51D C26D 119.2(5) . .
C56D C51D C26D 120.8(5) . .
C53D C52D C51D 120.0 . .
C53D C52D H52D 120.0 . .
C51D C52D H52D 120.0 . .
C54D C53D C52D 120.0 . .
C54D C53D H53D 120.0 . .
C52D C53D H53D 120.0 . .
C55D C54D C53D 120.0 . .
C55D C54D H54D 120.0 . .
C53D C54D H54D 120.0 . .
C54D C55D C56D 120.0 . .
C54D C55D C64D 120.0 . .
C56D C55D C64D 120.0 . .
C55D C56D C61D 120.0 . .
C55D C56D C51D 120.0 . .
C61D 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 118.6(6) . .
C55D C64D C46D 121.4(6) . .
C12E N11E C16E 120.0 . .
C12E N11E Co2 114.9(4) . .
C16E N11E Co2 125.1(4) . .
C25E C12E C13E 123.5(5) . .
C25E C12E N11E 116.4(5) . .
C13E C12E N11E 120.0 . .
C14E C13E C12E 120.0 . .
C14E C13E H13E 120.0 . .
C12E C13E H13E 120.0 . .
C15E C14E C13E 120.0 . .
C15E C14E C17E 122.1(6) . .
C13E C14E C17E 117.9(6) . .
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 113.0(7) . .
O18E C17E H17K 109.0 . .
C14E C17E H17K 109.0 . .
O18E C17E H17L 109.0 . .
C14E C17E H17L 109.0 . .
H17K C17E H17L 107.8 . .
C25E N21E N22E 108.0 . .
C25E N21E Co2 110.8(4) . .
N22E N21E Co2 141.1(4) . .
C26E N22E C23E 129.7(6) . .
C26E N22E N21E 122.1(6) . .
C23E N22E N21E 108.0 . .
N22E C23E C24E 108.0 . .
N22E C23E H23E 126.0 . .
C24E C23E H23E 126.0 . .
C25E C24E C23E 108.0 . .
C25E C24E H24E 126.0 . .
C23E C24E H24E 126.0 . .
C12E C25E C24E 131.8(6) . .
C12E C25E N21E 120.1(6) . .
C24E C25E N21E 108.0 . .
N22E C26E C51E 113.8(8) . .
N22E C26E H26I 108.8 . .
C51E C26E H26I 108.8 . .
N22E C26E H26J 108.8 . .
C51E C26E H26J 108.8 . .
H26I C26E H26J 107.7 . .
C32E N31E C36E 120.0 . .
C32E N31E Co3 115.0(4) . .
C36E N31E Co3 125.0(4) . .
C45E C32E C33E 124.0(7) . .
C45E C32E N31E 116.0(7) . .
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 118.2(7) . .
C33E C34E C37E 121.5(7) . .
C34E C35E C36E 120.0 . .
C34E C35E H35E 120.0 . .
C36E C35E H35E 120.0 . .
C35E C36E N31E 120.0 . .
C35E C36E H36E 120.0 . .
N31E C36E H36E 120.0 . .
O38E C37E C34E 111.5(7) . .
O38E C37E H37M 109.3 . .
C34E C37E H37M 109.3 . .
O38E C37E H37N 109.3 . .
C34E C37E H37N 109.3 . .
H37M C37E H37N 108.0 . .
N42E N41E C45E 108.0 . .
N42E N41E Co3 139.3(5) . .
C45E N41E Co3 112.7(5) . .
C46E N42E N41E 120.5(8) 7_556 .
C46E N42E C43E 130.1(8) 7_556 .
N41E N42E C43E 108.0 . .
N42E C43E C44E 108.0 . .
N42E C43E H43E 126.0 . .
C44E C43E H43E 126.0 . .
C45E C44E C43E 108.0 . .
C45E C44E H44E 126.0 . .
C43E C44E H44E 126.0 . .
C32E C45E C44E 131.3(7) . .
C32E C45E N41E 120.3(7) . .
C44E C45E N41E 108.0 . .
N42E C46E C64E 118(7) 7_556 .
N42E C46E H46I 107.9 7_556 .
C64E C46E H46I 107.9 . .
N42E C46E H46J 107.9 7_556 .
C64E C46E H46J 107.9 . .
H46I C46E H46J 107.2 . .
C52E C51E C56E 120.0 . .
C52E C51E C26E 118.3(5) . .
C56E C51E C26E 121.7(5) . .
C51E C52E C53E 120.0 . .
C51E C52E H52E 120.0 . .
C53E C52E H52E 120.0 . .
C52E C53E C54E 120.0 . .
C52E C53E H53E 120.0 . .
C54E 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 . .
C56E C61E C62E 120.0 . .
C56E C61E H61E 120.0 . .
C62E C61E H61E 120.0 . .
C63E C62E C61E 120.0 . .
C63E C62E H62E 120.0 . .
C61E 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 120.2(6) . .
C55E C64E C46E 119.8(6) . .
C12F N11F C16F 120.0 . .
C12F N11F Co2 115.5(5) . .
C16F N11F Co2 124.1(5) . .
C25F C12F N11F 116.5(8) . .
C25F C12F C13F 123.3(8) . .
N11F C12F C13F 120.0 . .
C14F C13F C12F 120.0 . .
C14F C13F H13F 120.0 . .
C12F C13F H13F 120.0 . .
C13F C14F C15F 120.0 . .
C13F C14F C17F 124.3(10) . .
C15F C14F C17F 115.7(10) . .
C16F C15F C14F 120.0 . .
C16F C15F H15F 120.0 . .
C14F C15F H15F 120.0 . .
C15F C16F N11F 120.0 . .
C15F C16F H16F 120.0 . .
N11F C16F H16F 120.0 . .
O18F C17F C14F 112.5(9) . .
O18F C17F H17M 109.1 . .
C14F C17F H17M 109.1 . .
O18F C17F H17N 109.1 . .
C14F C17F H17N 109.1 . .
H17M C17F H17N 107.8 . .
N22F N21F C25F 108.0 . .
N22F N21F Co2 137.7(5) . .
C25F N21F Co2 114.3(5) . .
N21F N22F C23F 108.0 . .
N21F N22F C26F 122.6(7) . .
C23F N22F C26F 128.9(7) . .
C24F C23F N22F 108.0 . .
C24F C23F H23F 126.0 . .
N22F C23F H23F 126.0 . .
C25F C24F C23F 108.0 . .
C25F C24F H24F 126.0 . .
C23F C24F H24F 126.0 . .
C12F C25F C24F 132.8(8) . .
C12F C25F N21F 119.2(8) . .
C24F C25F N21F 108.0 . .
N22F C26F C51F 112.8(8) . .
N22F C26F H26K 109.0 . .
C51F C26F H26K 109.0 . .
N22F C26F H26L 109.0 . .
C51F C26F H26L 109.0 . .
H26K C26F H26L 107.8 . .
C32F N31F C36F 120.0 . .
C32F N31F Co4 114.0(4) . .
C36F N31F Co4 125.9(4) . .
C45F C32F N31F 117.3(6) . .
C45F C32F C33F 122.6(6) . .
N31F C32F C33F 120.0 . .
C34F C33F C32F 120.0 . .
C34F C33F H33F 120.0 . .
C32F C33F H33F 120.0 . .
C33F C34F C35F 120.0 . .
C33F C34F C37F 117.4(6) . .
C35F C34F C37F 122.6(6) . .
C36F C35F C34F 120.0 . .
C36F C35F H35F 120.0 . .
C34F C35F H35F 120.0 . .
C35F C36F N31F 120.0 . .
C35F C36F H36F 120.0 . .
N31F C36F H36F 120.0 . .
O38F C37F C34F 112.9(7) . .
O38F C37F H37O 109.0 . .
C34F C37F H37O 109.0 . .
O38F C37F H37P 109.0 . .
C34F C37F H37P 109.0 . .
H37O C37F H37P 107.8 . .
C45F N41F N42F 108.0 . .
C45F N41F Co4 110.3(4) . .
N42F N41F Co4 141.6(4) . .
C46F N42F N41F 125.6(7) . .
C46F N42F C43F 125.7(7) . .
N41F N42F C43F 108.0 . .
C44F C43F N42F 108.0 . .
C44F C43F H43F 126.0 . .
N42F C43F H43F 126.0 . .
C43F C44F C45F 108.0 . .
C43F C44F H44F 126.0 . .
C45F C44F H44F 126.0 . .
C32F C45F N41F 120.0(6) . .
C32F C45F C44F 131.9(6) . .
N41F C45F C44F 108.0 . .
N42F C46F C64F 113.5(8) . .
N42F C46F H46K 108.9 . .
C64F C46F H46K 108.9 . .
N42F C46F H46L 108.9 . .
C64F C46F H46L 108.9 . .
H46K C46F H46L 107.7 . .
C52F C51F C56F 120.0 . .
C52F C51F C26F 122.2(5) . .
C56F C51F C26F 117.7(5) . .
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 . .
C55F C54F C53F 120.0 . .
C55F C54F H54F 120.0 . .
C53F C54F H54F 120.0 . .
C54F C55F C64F 120.0 . .
C54F C55F C56F 120.0 . .
C64F C55F C56F 120.0 . .
C61F C56F C55F 120.0 . .
C61F C56F C51F 120.0 . .
C55F C56F C51F 120.0 . .
C56F C61F C62F 120.0 . .
C56F C61F H61F 120.0 . .
C62F C61F H61F 120.0 . .
C63F C62F C61F 120.0 . .
C63F C62F H62F 120.0 . .
C61F C62F H62F 120.0 . .
C62F C63F C64F 120.0 . .
C62F C63F H63F 120.0 . .
C64F C63F H63F 120.0 . .
C55F C64F C63F 120.0 . .
C55F C64F C46F 121.8(5) . .
C63F C64F C46F 118.1(5) . .
F15S B11S F12S 110.4(5) . .
F15S B11S F14S 110.1(5) . .
F12S B11S F14S 108.4(5) . .
F15S B11S F13S 109.7(5) . .
F12S B11S F13S 109.0(5) . .
F14S B11S F13S 109.1(5) . .
F24S B21S F22S 110.6(6) . .
F24S B21S F23S 110.5(6) . .
F22S B21S F23S 110.5(6) . .
F24S B21S F25S 108.5(6) . .
F22S B21S F25S 109.2(6) . .
F23S B21S F25S 107.4(6) . .
F35S B31S F32S 110.9(6) . .
F35S B31S F34S 110.4(6) . .
F32S B31S F34S 109.0(6) . .
F35S B31S F33S 109.2(6) . .
F32S B31S F33S 108.3(6) . .
F34S B31S F33S 109.0(6) . .
F42S B41S F44S 108.8(6) . .
F42S B41S F45S 111.5(6) . .
F44S B41S F45S 108.6(6) . .
F42S B41S F43S 109.0(6) . .
F44S B41S F43S 109.9(6) . .
F45S B41S F43S 109.0(6) . .
F55S B51S F54S 110.5(6) . .
F55S B51S F53S 108.8(6) . .
F54S B51S F53S 109.1(6) . .
F55S B51S F52S 109.7(6) . .
F54S B51S F52S 109.1(6) . .
F53S B51S F52S 109.6(6) . .
O12G P11G O14G 115.5(5) . .
O12G P11G O15G 114.8(5) . .
O14G P11G O15G 102.6(5) . .
O12G P11G O13G 115.4(6) . .
O14G P11G O13G 102.8(6) . .
O15G P11G O13G 104.0(6) . .
O12G P11G C25G 111.2(12) . .
O12G P11G C23G 110.6(10) . .
C25G P11G C23G 109.1(12) . .
O12G P11G C24G 109.5(12) . .
C25G P11G C24G 108.6(11) . .
C23G P11G C24G 107.8(11) . .
C13G O13G P11G 112.3(17) . .
O13G C13G H13G 109.5 . .
O13G C13G H13H 109.5 . .
H13G C13G H13H 109.5 . .
O13G C13G H13I 109.5 . .
H13G C13G H13I 109.5 . .
H13H C13G H13I 109.5 . .
C14G O14G P11G 117.2(8) . .
O14G C14G H14A 109.5 . .
O14G C14G H14B 109.5 . .
H14A C14G H14B 109.5 . .
O14G C14G H14C 109.5 . .
H14A C14G H14C 109.5 . .
H14B C14G H14C 109.5 . .
C15G O15G P11G 115.2(8) . .
O15G C15G H15G 109.5 . .
O15G C15G H15H 109.5 . .
H15G C15G H15H 109.5 . .
O15G C15G H15I 109.5 . .
H15G C15G H15I 109.5 . .
H15H C15G H15I 109.5 . .
P11G C23G H23A 109.5 . .
P11G C23G H23B 109.5 . .
H23A C23G H23B 109.5 . .
P11G C23G H23G 109.5 . .
H23A C23G H23G 109.5 . .
H23B C23G H23G 109.5 . .
P11G C24G H24G 109.5 . .
P11G C24G H24H 109.5 . .
H24G C24G H24H 109.5 . .
P11G C24G H24I 109.5 . .
H24G C24G H24I 109.5 . .
H24H C24G H24I 109.5 . .
P11G C25G H25C 109.5 . .
P11G C25G H25D 109.5 . .
H25C C25G H25D 109.5 . .
P11G C25G H25E 109.5 . .
H25C C25G H25E 109.5 . .
H25D C25G H25E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N22B 2.146(5) .
Co1 N22A 2.146(5) .
Co1 N21C 2.151(4) .
Co1 N11A 2.161(6) .
Co1 N11B 2.178(5) .
Co1 N11C 2.180(5) .
Co2 N41B 2.137(6) .
Co2 N11E 2.137(5) .
Co2 N31B 2.143(4) .
Co2 N21F 2.159(6) .
Co2 N21E 2.171(5) .
Co2 N11F 2.195(6) .
Co3 N31A 2.141(5) .
Co3 N11D 2.147(5) .
Co3 N21D 2.173(5) .
Co3 N41E 2.177(7) .
Co3 N41A 2.186(6) .
Co3 N31E 2.209(5) .
Co4 N41C 2.117(6) 7_556
Co4 N41D 2.124(7) .
Co4 N31C 2.136(6) 7_556
Co4 N31F 2.146(5) .
Co4 N41F 2.186(5) .
Co4 N31D 2.215(7) .
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C23A 1.341(7) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A C17A 1.535(8) .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C17A O18A 1.381(9) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
N21A C26A 1.401(10) .
N21A N22A 1.4200 .
N21A C25A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C26A C51A 1.529(9) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N31A C32A 1.3900 .
N31A C36A 1.3900 .
C32A C45A 1.362(8) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A C35A 1.3900 .
C34A C37A 1.535(8) .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C37A O38A 1.386(8) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
N41A C45A 1.4200 .
N41A N42A 1.4200 .
N42A C46A 1.371(11) .
N42A C43A 1.4200 .
C43A C44A 1.4200 .
C43A H43A 0.9500 .
C44A C45A 1.4200 .
C44A H44A 0.9500 .
C46A C64A 1.557(10) .
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 1.378(8) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B C17I 1.544(8) .
C14B C17B 1.544(8) .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C17B O18B 1.385(9) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C17I O18I 1.379(8) .
C17I H17E 0.9900 .
C17I H17F 0.9900 .
N21B C26B 1.382(10) .
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 1.552(10) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N31B C32B 1.3900 .
N31B C36B 1.3900 .
C32B C45B 1.366(7) .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B C35B 1.3900 .
C34B C37I 1.529(7) .
C34B C37B 1.529(7) .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C37B O38B 1.387(8) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C37I O38I 1.390(8) .
C37I H37E 0.9900 .
C37I H37F 0.9900 .
N41B N42B 1.4200 .
N41B C45B 1.4200 .
N42B C46B 1.383(11) .
N42B C43B 1.4200 .
C43B C44B 1.4200 .
C43B H43B 0.9500 .
C44B C45B 1.4200 .
C44B H44B 0.9500 .
C46B C64B 1.515(12) .
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 C25C 1.360(6) .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C C15C 1.3900 .
C14C C17C 1.539(8) .
C15C C16C 1.3900 .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
C17C O18C 1.374(8) .
C17C H17G 0.9900 .
C17C H17H 0.9900 .
N21C N22C 1.4200 .
N21C C25C 1.4200 .
N22C C26C 1.388(10) .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C23C H23C 0.9500 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C26C C51C 1.510(11) .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N31C C32C 1.3900 .
N31C C36C 1.3900 .
N31C Co4 2.137(6) 7_556
C32C C33C 1.3900 .
C32C C45C 1.396(8) .
C33C C34C 1.3900 .
C33C H33C 0.9500 .
C34C C35C 1.3900 .
C34C C37C 1.535(8) .
C35C C36C 1.3900 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
C37C O38C 1.388(8) .
C37C H37G 0.9900 .
C37C H37H 0.9900 .
N41C N42C 1.4200 .
N41C C45C 1.4200 .
N41C Co4 2.117(6) 7_556
N42C C46C 1.410(14) .
N42C C43C 1.4200 .
C43C C44C 1.4200 .
C43C H43C 0.9500 .
C44C C45C 1.4200 .
C44C H44C 0.9500 .
C46C C64C 1.458(14) .
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 C25D 1.356(7) .
C12D C13D 1.3900 .
C13D C14D 1.3900 .
C13D H13D 0.9500 .
C14D C15D 1.3900 .
C14D C17D 1.523(7) .
C15D C16D 1.3900 .
C15D H15D 0.9500 .
C16D H16D 0.9500 .
C17D O18D 1.379(8) .
C17D H17I 0.9900 .
C17D H17J 0.9900 .
N21D C25D 1.4200 .
N21D N22D 1.4200 .
N22D C23D 1.4200 .
N22D C26D 1.431(11) .
C23D C24D 1.4200 .
C23D H23D 0.9500 .
C24D C25D 1.4200 .
C24D H24D 0.9500 .
C26D C51D 1.534(12) .
C26D H26G 0.9900 .
C26D H26H 0.9900 .
N31D C32D 1.3900 .
N31D C36D 1.3900 .
C32D C45D 1.331(11) .
C32D C33D 1.3900 .
C33D C34D 1.3900 .
C33D H33D 0.9500 .
C34D C35D 1.3900 .
C34D C37K 1.544(8) .
C34D C37D 1.544(8) .
C35D C36D 1.3900 .
C35D H35D 0.9500 .
C36D H36D 0.9500 .
C37D O38D 1.380(9) .
C37D H37I 0.9900 .
C37D H37J 0.9900 .
C37K O38K 1.382(9) .
C37K H37K 0.9900 .
C37K H37L 0.9900 .
N41D N42D 1.4200 .
N41D C45D 1.4200 .
N42D C46D 1.364(13) .
N42D C43D 1.4200 .
C43D C44D 1.4200 .
C43D H43D 0.9500 .
C44D C45D 1.4200 .
C44D H44D 0.9500 .
C46D C64D 1.507(13) .
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 C25E 1.357(7) .
C12E C13E 1.3900 .
C13E C14E 1.3900 .
C13E H13E 0.9500 .
C14E C15E 1.3900 .
C14E C17E 1.533(7) .
C15E C16E 1.3900 .
C15E H15E 0.9500 .
C16E H16E 0.9500 .
C17E O18E 1.385(8) .
C17E H17K 0.9900 .
C17E H17L 0.9900 .
N21E C25E 1.4200 .
N21E N22E 1.4200 .
N22E C26E 1.417(11) .
N22E C23E 1.4200 .
C23E C24E 1.4200 .
C23E H23E 0.9500 .
C24E C25E 1.4200 .
C24E H24E 0.9500 .
C26E C51E 1.534(11) .
C26E H26I 0.9900 .
C26E H26J 0.9900 .
N31E C32E 1.3900 .
N31E C36E 1.3900 .
C32E C45E 1.365(9) .
C32E C33E 1.3900 .
C33E C34E 1.3900 .
C33E H33E 0.9500 .
C34E C35E 1.3900 .
C34E C37E 1.543(8) .
C35E C36E 1.3900 .
C35E H35E 0.9500 .
C36E H36E 0.9500 .
C37E O38E 1.391(8) .
C37E H37M 0.9900 .
C37E H37N 0.9900 .
N41E N42E 1.4200 .
N41E C45E 1.4200 .
N42E C46E 1.390(12) 7_556
N42E C43E 1.4200 .
C43E C44E 1.4200 .
C43E H43E 0.9500 .
C44E C45E 1.4200 .
C44E H44E 0.9500 .
C46E N42E 1.39(7) 7_556
C46E C64E 1.507(13) .
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 C25F 1.318(9) .
C12F C13F 1.3900 .
C13F C14F 1.3900 .
C13F H13F 0.9500 .
C14F C15F 1.3900 .
C14F C17F 1.538(8) .
C15F C16F 1.3900 .
C15F H15F 0.9500 .
C16F H16F 0.9500 .
C17F O18F 1.382(9) .
C17F H17M 0.9900 .
C17F H17N 0.9900 .
N21F N22F 1.4200 .
N21F C25F 1.4200 .
N22F C23F 1.4200 .
N22F C26F 1.422(11) .
C23F C24F 1.4200 .
C23F H23F 0.9500 .
C24F C25F 1.4200 .
C24F H24F 0.9500 .
C26F C51F 1.555(11) .
C26F H26K 0.9900 .
C26F H26L 0.9900 .
N31F C32F 1.3900 .
N31F C36F 1.3900 .
C32F C45F 1.381(7) .
C32F C33F 1.3900 .
C33F C34F 1.3900 .
C33F H33F 0.9500 .
C34F C35F 1.3900 .
C34F C37F 1.537(7) .
C35F C36F 1.3900 .
C35F H35F 0.9500 .
C36F H36F 0.9500 .
C37F O38F 1.390(7) .
C37F H37O 0.9900 .
C37F H37P 0.9900 .
N41F C45F 1.4200 .
N41F N42F 1.4200 .
N42F C46F 1.400(11) .
N42F C43F 1.4200 .
C43F C44F 1.4200 .
C43F H43F 0.9500 .
C44F C45F 1.4200 .
C44F H44F 0.9500 .
C46F C64F 1.565(11) .
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 C64F 1.3900 .
C55F C56F 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 .
B11S F15S 1.385(7) .
B11S F12S 1.393(7) .
B11S F14S 1.393(7) .
B11S F13S 1.402(7) .
B21S F24S 1.390(8) .
B21S F22S 1.391(8) .
B21S F23S 1.393(8) .
B21S F25S 1.406(8) .
B31S F35S 1.342(8) .
B31S F32S 1.351(8) .
B31S F34S 1.352(8) .
B31S F33S 1.354(9) .
B41S F42S 1.364(8) .
B41S F44S 1.366(8) .
B41S F45S 1.367(8) .
B41S F43S 1.367(8) .
B51S F55S 1.324(10) .
B51S F54S 1.325(10) .
B51S F53S 1.327(10) .
B51S F52S 1.330(10) .
P11G O12G 1.480(7) .
P11G O14G 1.581(7) .
P11G O15G 1.591(7) .
P11G O13G 1.597(7) .
P11G C25G 1.817(9) .
P11G C23G 1.835(9) .
P11G C24G 1.838(9) .
O13G C13G 1.41(2) .
C13G H13G 0.9800 .
C13G H13H 0.9800 .
C13G H13I 0.9800 .
O14G C14G 1.422(14) .
C14G H14A 0.9800 .
C14G H14B 0.9800 .
C14G H14C 0.9800 .
O15G C15G 1.479(15) .
C15G H15G 0.9800 .
C15G H15H 0.9800 .
C15G H15I 0.9800 .
C23G H23A 0.9800 .
C23G H23B 0.9800 .
C23G H23G 0.9800 .
C24G H24G 0.9800 .
C24G H24H 0.9800 .
C24G H24I 0.9800 .
C25G H25C 0.9800 .
C25G H25D 0.9800 .
C25G H25E 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16A N11A C12A C23A 178.7(7) . .
Co1 N11A C12A C23A -9.0(6) . .
C16A N11A C12A C13A 0.0 . .
Co1 N11A C12A C13A 172.3(4) . .
C23A C12A C13A C14A -178.6(7) . .
N11A C12A C13A C14A 0.0 . .
C12A C13A C14A C15A 0.0 . .
C12A C13A C14A C17A 178.6(11) . .
C13A C14A C15A C16A 0.0 . .
C17A C14A C15A C16A -178.5(13) . .
C14A C15A C16A N11A 0.0 . .
C12A N11A C16A C15A 0.0 . .
Co1 N11A C16A C15A -171.6(5) . .
C15A C14A C17A O18A -15(3) . .
C13A C14A C17A O18A 167(2) . .
C26A N21A N22A C23A -174.8(7) . .
C25A N21A N22A C23A 0.0 . .
C26A N21A N22A Co1 -3.8(9) . .
C25A N21A N22A Co1 171.0(6) . .
N11A C12A C23A N22A -0.2(7) . .
C13A C12A C23A N22A 178.5(4) . .
N11A C12A C23A C24A -176.6(5) . .
C13A C12A C23A C24A 2.0(9) . .
N21A N22A C23A C12A -177.3(7) . .
Co1 N22A C23A C12A 9.1(6) . .
N21A N22A C23A C24A 0.0 . .
Co1 N22A C23A C24A -173.6(4) . .
C12A C23A C24A C25A 176.8(8) . .
N22A C23A C24A C25A 0.0 . .
C23A C24A C25A N21A 0.0 . .
C26A N21A C25A C24A 174.3(8) . .
N22A N21A C25A C24A 0.0 . .
N22A N21A C26A C51A 85.6(8) . .
C25A N21A C26A C51A -88.1(8) . .
C36A N31A C32A C45A 178.8(7) . .
Co3 N31A C32A C45A -0.3(6) . .
C36A N31A C32A C33A 0.0 . .
Co3 N31A C32A C33A -179.1(4) . .
C45A C32A C33A C34A -178.8(7) . .
N31A C32A C33A C34A 0.0 . .
C32A C33A C34A C35A 0.0 . .
C32A C33A C34A C37A -178.4(8) . .
C33A C34A C35A C36A 0.0 . .
C37A C34A C35A C36A 178.3(8) . .
C34A C35A C36A N31A 0.0 . .
C32A N31A C36A C35A 0.0 . .
Co3 N31A C36A C35A 179.1(4) . .
C33A C34A C37A O38A 165.9(9) . .
C35A C34A C37A O38A -12.4(14) . .
C45A N41A N42A C46A 172.3(8) . .
Co3 N41A N42A C46A -19.6(10) . .
C45A N41A N42A C43A 0.0 . .
Co3 N41A N42A C43A 168.1(6) . .
C46A N42A C43A C44A -171.9(8) . .
N41A N42A C43A C44A 0.0 . .
N42A C43A C44A C45A 0.0 . .
N31A C32A C45A C44A 170.8(5) . .
C33A C32A C45A C44A -10.4(9) . .
N31A C32A C45A N41A -1.7(8) . .
C33A C32A C45A N41A 177.1(4) . .
C43A C44A C45A C32A -173.0(9) . .
C43A C44A C45A N41A 0.0 . .
N42A N41A C45A C32A 174.3(7) . .
Co3 N41A C45A C32A 2.7(6) . .
N42A N41A C45A C44A 0.0 . .
Co3 N41A C45A C44A -171.5(4) . .
C43A N42A C46A C64A 89.7(9) . .
N41A N42A C46A C64A -81.0(10) . .
N21A C26A C51A C52A 7.3(9) . .
N21A C26A C51A C56A -170.8(5) . .
C56A C51A C52A C53A 0.0 . .
C26A C51A C52A C53A -178.1(5) . .
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 C61A 180.0 . .
C26A C51A C56A C61A -1.9(5) . .
C52A C51A C56A C55A 0.0 . .
C26A C51A C56A C55A 178.1(5) . .
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 -179.9(6) . .
C56A C55A C64A C63A 0.0 . .
C54A C55A C64A C63A 180.0 . .
C56A C55A C64A C46A 179.9(6) . .
C54A C55A C64A C46A -0.1(6) . .
N42A C46A C64A C63A 1.1(11) . .
N42A C46A C64A C55A -178.7(6) . .
C16B N11B C12B C23B 177.6(6) . .
Co1 N11B C12B C23B -4.6(6) . .
C16B N11B C12B C13B 0.0 . .
Co1 N11B C12B C13B 177.8(4) . .
C23B C12B C13B C14B -177.4(7) . .
N11B C12B C13B C14B 0.0 . .
C12B C13B C14B C15B 0.0 . .
C12B C13B C14B C17I 176.7(9) . .
C12B C13B C14B C17B 176.7(9) . .
C13B C14B C15B C16B 0.0 . .
C17I C14B C15B C16B -176.6(9) . .
C17B C14B C15B C16B -176.6(9) . .
C14B C15B C16B N11B 0.0 . .
C12B N11B C16B C15B 0.0 . .
Co1 N11B C16B C15B -177.6(5) . .
C13B C14B C17B O18B 174.8(15) . .
C15B C14B C17B O18B -9(2) . .
C13B C14B C17I O18I 25(2) . .
C15B C14B C17I O18I -158.6(16) . .
C26B N21B N22B C23B -176.8(7) . .
C25B N21B N22B C23B 0.0 . .
C26B N21B N22B Co1 -6.4(9) . .
C25B N21B N22B Co1 170.4(6) . .
N11B C12B C23B N22B -5.4(7) . .
C13B C12B C23B N22B 172.0(4) . .
N11B C12B C23B C24B -177.8(5) . .
C13B C12B C23B C24B -0.3(9) . .
N21B N22B C23B C12B -174.1(7) . .
Co1 N22B C23B C12B 12.7(6) . .
N21B N22B C23B C24B 0.0 . .
Co1 N22B C23B C24B -173.1(4) . .
C12B C23B C24B C25B 173.0(8) . .
N22B C23B C24B C25B 0.0 . .
C23B C24B C25B N21B 0.0 . .
C26B N21B C25B C24B 176.4(8) . .
N22B N21B C25B C24B 0.0 . .
N22B N21B C26B C51B 87.7(8) . .
C25B N21B C26B C51B -88.2(9) . .
C36B N31B C32B C45B -176.1(6) . .
Co2 N31B C32B C45B 3.6(6) . .
C36B N31B C32B C33B 0.0 . .
Co2 N31B C32B C33B 179.8(4) . .
C45B C32B C33B C34B 175.9(7) . .
N31B C32B C33B C34B 0.0 . .
C32B C33B C34B C35B 0.0 . .
C32B C33B C34B C37I 176.2(7) . .
C32B C33B C34B C37B 176.2(7) . .
C33B C34B C35B C36B 0.0 . .
C37I C34B C35B C36B -176.2(7) . .
C37B C34B C35B C36B -176.2(7) . .
C34B C35B C36B N31B 0.0 . .
C32B N31B C36B C35B 0.0 . .
Co2 N31B C36B C35B -179.8(4) . .
C33B C34B C37B O38B -171.9(9) . .
C35B C34B C37B O38B 4.4(12) . .
C33B C34B C37I O38I 154.6(10) . .
C35B C34B C37I O38I -29.2(13) . .
C45B N41B N42B C46B 173.9(9) . .
Co2 N41B N42B C46B -15.1(11) . .
C45B N41B N42B C43B 0.0 . .
Co2 N41B N42B C43B 171.0(7) . .
C46B N42B C43B C44B -173.5(10) . .
N41B N42B C43B C44B 0.0 . .
N42B C43B C44B C45B 0.0 . .
N31B C32B C45B N41B -4.6(8) . .
C33B C32B C45B N41B 179.5(4) . .
N31B C32B C45B C44B 171.1(6) . .
C33B C32B C45B C44B -4.9(10) . .
N42B N41B C45B C32B 176.7(8) . .
Co2 N41B C45B C32B 3.2(7) . .
N42B N41B C45B C44B 0.0 . .
Co2 N41B C45B C44B -173.5(5) . .
C43B C44B C45B C32B -176.0(9) . .
C43B C44B C45B N41B 0.0 . .
N41B N42B C46B C64B -86.1(11) . .
C43B N42B C46B C64B 86.5(11) . .
N21B C26B C51B C52B 9.7(9) . .
N21B C26B C51B C56B -168.2(6) . .
C56B C51B C52B C53B 0.0 . .
C26B C51B C52B C53B -178.0(6) . .
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 C61B 180.0 . .
C26B C51B C56B C61B -2.1(6) . .
C52B C51B C56B C55B 0.0 . .
C26B C51B C56B C55B 177.9(6) . .
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 -178.4(7) . .
C54B C55B C64B C63B 180.0 . .
C56B C55B C64B C63B 0.0 . .
C54B C55B C64B C46B -1.6(7) . .
C56B C55B C64B C46B 178.4(7) . .
N42B C46B C64B C63B -0.2(12) . .
N42B C46B C64B C55B -178.6(7) . .
C16C N11C C12C C25C 179.4(7) . .
Co1 N11C C12C C25C -3.7(6) . .
C16C N11C C12C C13C 0.0 . .
Co1 N11C C12C C13C 176.9(4) . .
C25C C12C C13C C14C -179.3(7) . .
N11C C12C C13C C14C 0.0 . .
C12C C13C C14C C15C 0.0 . .
C12C C13C C14C C17C -179.6(9) . .
C13C C14C C15C C16C 0.0 . .
C17C C14C C15C C16C 179.6(9) . .
C14C C15C C16C N11C 0.0 . .
C12C N11C C16C C15C 0.0 . .
Co1 N11C C16C C15C -176.7(5) . .
C13C C14C C17C O18C -24.8(18) . .
C15C C14C C17C O18C 155.6(13) . .
C25C N21C N22C C26C -177.8(8) . .
Co1 N21C N22C C26C -8.9(9) . .
C25C N21C N22C C23C 0.0 . .
Co1 N21C N22C C23C 168.9(6) . .
C26C N22C C23C C24C 177.6(9) . .
N21C N22C C23C C24C 0.0 . .
N22C C23C C24C C25C 0.0 . .
C13C C12C C25C N21C 176.5(4) . .
N11C C12C C25C N21C -2.8(7) . .
C13C C12C C25C C24C -3.9(10) . .
N11C C12C C25C C24C 176.8(5) . .
N22C N21C C25C C12C 179.7(7) . .
Co1 N21C C25C C12C 7.9(6) . .
N22C N21C C25C C24C 0.0 . .
Co1 N21C C25C C24C -171.8(5) . .
C23C C24C C25C C12C -179.6(9) . .
C23C C24C C25C N21C 0.0 . .
N21C N22C C26C C51C 87.6(8) . .
C23C N22C C26C C51C -89.6(9) . .
C36C N31C C32C C33C 0.0 . .
Co4 N31C C32C C33C -179.4(5) 7_556 .
C36C N31C C32C C45C -177.2(8) . .
Co4 N31C C32C C45C 3.4(8) 7_556 .
N31C C32C C33C C34C 0.0 . .
C45C C32C C33C C34C 177.0(9) . .
C32C C33C C34C C35C 0.0 . .
C32C C33C C34C C37C 178.1(9) . .
C33C C34C C35C C36C 0.0 . .
C37C C34C C35C C36C -178.0(10) . .
C34C C35C C36C N31C 0.0 . .
C32C N31C C36C C35C 0.0 . .
Co4 N31C C36C C35C 179.4(6) 7_556 .
C33C C34C C37C O38C -177.9(10) . .
C35C C34C C37C O38C 0.1(16) . .
C45C N41C N42C C46C 172.3(12) . .
Co4 N41C N42C C46C -17.4(14) 7_556 .
C45C N41C N42C C43C 0.0 . .
Co4 N41C N42C C43C 170.3(9) 7_556 .
C46C N42C C43C C44C -171.6(13) . .
N41C N42C C43C C44C 0.0 . .
N42C C43C C44C C45C 0.0 . .
N31C C32C C45C N41C -4.5(10) . .
C33C C32C C45C N41C 178.4(6) . .
N31C C32C C45C C44C 170.6(7) . .
C33C C32C C45C C44C -6.5(13) . .
N42C N41C C45C C32C 176.3(10) . .
Co4 N41C C45C C32C 3.3(9) 7_556 .
N42C N41C C45C C44C 0.0 . .
Co4 N41C C45C C44C -173.0(7) 7_556 .
C43C C44C C45C C32C -175.4(12) . .
C43C C44C C45C N41C 0.0 . .
N41C N42C C46C C64C -88.6(13) . .
C43C N42C C46C C64C 81.9(13) . .
N22C C26C C51C C52C 6.9(9) . .
N22C C26C C51C C56C -171.3(5) . .
C56C C51C C52C C53C 0.0 . .
C26C C51C C52C C53C -178.3(6) . .
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 C61C 180.0 . .
C26C C51C C56C C61C -1.7(6) . .
C52C C51C C56C C55C 0.0 . .
C26C C51C C56C C55C 178.3(6) . .
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 177.4(7) . .
C56C C55C C64C C63C 0.0 . .
C54C C55C C64C C63C 180.0 . .
C56C C55C C64C C46C -177.3(8) . .
C54C C55C C64C C46C 2.7(8) . .
N42C C46C C64C C63C 2.4(13) . .
N42C C46C C64C C55C 179.7(7) . .
C16D N11D C12D C25D -178.5(6) . .
Co3 N11D C12D C25D 4.6(6) . .
C16D N11D C12D C13D 0.0 . .
Co3 N11D C12D C13D -176.9(4) . .
C25D C12D C13D C14D 178.4(7) . .
N11D C12D C13D C14D 0.0 . .
C12D C13D C14D C15D 0.0 . .
C12D C13D C14D C17D -178.4(7) . .
C13D C14D C15D C16D 0.0 . .
C17D C14D C15D C16D 178.3(8) . .
C14D C15D C16D N11D 0.0 . .
C12D N11D C16D C15D 0.0 . .
Co3 N11D C16D C15D 176.5(5) . .
C15D C14D C17D O18D 21.3(13) . .
C13D C14D C17D O18D -160.4(9) . .
C25D N21D N22D C23D 0.0 . .
Co3 N21D N22D C23D -177.3(7) . .
C25D N21D N22D C26D 175.4(9) . .
Co3 N21D N22D C26D -2.0(10) . .
N21D N22D C23D C24D 0.0 . .
C26D N22D C23D C24D -175.3(9) . .
N22D C23D C24D C25D 0.0 . .
C13D C12D C25D N21D -176.3(4) . .
N11D C12D C25D N21D 2.2(7) . .
C13D C12D C25D C24D -3.8(9) . .
N11D C12D C25D C24D 174.7(5) . .
N22D N21D C25D C12D 174.1(7) . .
Co3 N21D C25D C12D -7.7(6) . .
N22D N21D C25D C24D 0.0 . .
Co3 N21D C25D C24D 178.2(5) . .
C23D C24D C25D C12D -173.0(8) . .
C23D C24D C25D N21D 0.0 . .
C23D N22D C26D C51D 92.1(9) . .
N21D N22D C26D C51D -82.4(9) . .
C36D N31D C32D C45D -176.7(10) . .
Co4 N31D C32D C45D 3.8(9) . .
C36D N31D C32D C33D 0.0 . .
Co4 N31D C32D C33D -179.5(6) . .
C45D C32D C33D C34D 176.5(11) . .
N31D C32D C33D C34D 0.0 . .
C32D C33D C34D C35D 0.0 . .
C32D C33D C34D C37K -171.2(11) . .
C32D C33D C34D C37D -171.2(11) . .
C33D C34D C35D C36D 0.0 . .
C37K C34D C35D C36D 171.4(11) . .
C37D C34D C35D C36D 171.4(11) . .
C34D C35D C36D N31D 0.0 . .
C32D N31D C36D C35D 0.0 . .
Co4 N31D C36D C35D 179.4(7) . .
C35D C34D C37D O38D 162.2(16) . .
C33D C34D C37D O38D -27(2) . .
C35D C34D C37K O38K 56(2) . .
C33D C34D C37K O38K -133(2) . .
C45D N41D N42D C46D -170.6(11) . .
Co4 N41D N42D C46D 10.0(14) . .
C45D N41D N42D C43D 0.0 . .
Co4 N41D N42D C43D -179.4(9) . .
C46D N42D C43D C44D 169.9(12) . .
N41D N42D C43D C44D 0.0 . .
N42D C43D C44D C45D 0.0 . .
N31D C32D C45D C44D -178.5(7) . .
C33D C32D C45D C44D 4.8(14) . .
N31D C32D C45D N41D -6.3(12) . .
C33D C32D C45D N41D 177.1(6) . .
C43D C44D C45D C32D 172.9(13) . .
C43D C44D C45D N41D 0.0 . .
N42D N41D C45D C32D -173.9(11) . .
Co4 N41D C45D C32D 5.7(10) . .
N42D N41D C45D C44D 0.0 . .
Co4 N41D C45D C44D 179.6(6) . .
N41D N42D C46D C64D 78.3(13) . .
C43D N42D C46D C64D -90.3(12) . .
N22D C26D C51D C52D 2.8(9) . .
N22D C26D C51D C56D -179.1(5) . .
C56D C51D C52D C53D 0.0 . .
C26D C51D C52D C53D 178.1(6) . .
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 C55D 0.0 . .
C26D C51D C56D C55D -178.1(6) . .
C52D C51D C56D C61D 180.0 . .
C26D C51D C56D C61D 1.9(6) . .
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 179.1(7) . .
C54D C55D C64D C63D 180.0 . .
C56D C55D C64D C63D 0.0 . .
C54D C55D C64D C46D 0.9(7) . .
C56D C55D C64D C46D -179.1(7) . .
N42D C46D C64D C63D 6.2(12) . .
N42D C46D C64D C55D -174.7(7) . .
C16E N11E C12E C25E -176.5(7) . .
Co2 N11E C12E C25E 4.7(6) . .
C16E N11E C12E C13E 0.0 . .
Co2 N11E C12E C13E -178.8(4) . .
C25E C12E C13E C14E 176.2(7) . .
N11E C12E C13E C14E 0.0 . .
C12E C13E C14E C15E 0.0 . .
C12E C13E C14E C17E 177.4(8) . .
C13E C14E C15E C16E 0.0 . .
C17E C14E C15E C16E -177.3(8) . .
C14E C15E C16E N11E 0.0 . .
C12E N11E C16E C15E 0.0 . .
Co2 N11E C16E C15E 178.7(5) . .
C15E C14E C17E O18E -3.9(13) . .
C13E C14E C17E O18E 178.7(8) . .
C25E N21E N22E C26E 174.8(8) . .
Co2 N21E N22E C26E -1.3(10) . .
C25E N21E N22E C23E 0.0 . .
Co2 N21E N22E C23E -176.1(7) . .
C26E N22E C23E C24E -174.2(9) . .
N21E N22E C23E C24E 0.0 . .
N22E C23E C24E C25E 0.0 . .
C13E C12E C25E C24E 0.5(10) . .
N11E C12E C25E C24E 176.9(5) . .
C13E C12E C25E N21E -175.4(4) . .
N11E C12E C25E N21E 0.9(8) . .
C23E C24E C25E C12E -176.3(9) . .
C23E C24E C25E N21E 0.0 . .
N22E N21E C25E C12E 176.8(8) . .
Co2 N21E C25E C12E -5.8(7) . .
N22E N21E C25E C24E 0.0 . .
Co2 N21E C25E C24E 177.4(5) . .
C23E N22E C26E C51E 84.9(9) . .
N21E N22E C26E C51E -88.7(9) . .
C36E N31E C32E C45E 178.4(9) . .
Co3 N31E C32E C45E -3.0(8) . .
C36E N31E C32E C33E 0.0 . .
Co3 N31E C32E C33E 178.5(5) . .
C45E C32E C33E C34E -178.3(9) . .
N31E C32E C33E C34E 0.0 . .
C32E C33E C34E C35E 0.0 . .
C32E C33E C34E C37E 174.0(10) . .
C33E C34E C35E C36E 0.0 . .
C37E C34E C35E C36E -174.2(10) . .
C34E C35E C36E N31E 0.0 . .
C32E N31E C36E C35E 0.0 . .
Co3 N31E C36E C35E -178.4(5) . .
C35E C34E C37E O38E 151.3(11) . .
C33E C34E C37E O38E -22.8(17) . .
C45E N41E N42E C46E 167.9(11) . 7_556
Co3 N41E N42E C46E -13.5(14) . 7_556
C45E N41E N42E C43E 0.0 . .
Co3 N41E N42E C43E 178.6(9) . .
C46E N42E C43E C44E -166.4(12) 7_556 .
N41E N42E C43E C44E 0.0 . .
N42E C43E C44E C45E 0.0 . .
C33E C32E C45E C44E -4.2(13) . .
N31E C32E C45E C44E 177.4(7) . .
C33E C32E C45E N41E -175.7(6) . .
N31E C32E C45E N41E 5.9(11) . .
C43E C44E C45E C32E -172.3(12) . .
C43E C44E C45E N41E 0.0 . .
N42E N41E C45E C32E 173.3(10) . .
Co3 N41E C45E C32E -5.7(9) . .
N42E N41E C45E C44E 0.0 . .
Co3 N41E C45E C44E -179.0(7) . .
N22E C26E C51E C52E 6.8(9) . .
N22E C26E C51E C56E -175.8(5) . .
C56E C51E C52E C53E 0.0 . .
C26E C51E C52E C53E 177.5(6) . .
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 2.6(6) . .
C52E C51E C56E C55E 0.0 . .
C26E C51E C56E C55E -177.4(6) . .
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 -179.9(7) . .
C54E C55E C64E C63E 180.0 . .
C56E C55E C64E C63E 0.0 . .
C54E C55E C64E C46E -0.1(7) . .
C56E C55E C64E C46E 179.9(7) . .
N42E C46E C64E C63E 3(5) 7_556 .
N42E C46E C64E C55E -177(5) 7_556 .
C16F N11F C12F C25F 176.0(9) . .
Co2 N11F C12F C25F 3.1(8) . .
C16F N11F C12F C13F 0.0 . .
Co2 N11F C12F C13F -172.9(5) . .
C25F C12F C13F C14F -175.7(10) . .
N11F C12F C13F C14F 0.0 . .
C12F C13F C14F C15F 0.0 . .
C12F C13F C14F C17F 179.5(3) . .
C13F C14F C15F C16F 0.0 . .
C17F C14F C15F C16F -179.6(3) . .
C14F C15F C16F N11F 0.0 . .
C12F N11F C16F C15F 0.0 . .
Co2 N11F C16F C15F 172.2(5) . .
C13F C14F C17F O18F 28.5(19) . .
C15F C14F C17F O18F -152.0(18) . .
C25F N21F N22F C23F 0.0 . .
Co2 N21F N22F C23F 178.2(7) . .
C25F N21F N22F C26F 172.4(9) . .
Co2 N21F N22F C26F -9.5(11) . .
N21F N22F C23F C24F 0.0 . .
C26F N22F C23F C24F -171.7(9) . .
N22F C23F C24F C25F 0.0 . .
N11F C12F C25F C24F 176.7(6) . .
C13F C12F C25F C24F -7.4(12) . .
N11F C12F C25F N21F -2.7(10) . .
C13F C12F C25F N21F 173.2(5) . .
C23F C24F C25F C12F -179.5(11) . .
C23F C24F C25F N21F 0.0 . .
N22F N21F C25F C12F 179.6(9) . .
Co2 N21F C25F C12F 0.9(8) . .
N22F N21F C25F C24F 0.0 . .
Co2 N21F C25F C24F -178.6(5) . .
N21F N22F C26F C51F -80.7(10) . .
C23F N22F C26F C51F 89.9(10) . .
C36F N31F C32F C45F 176.8(6) . .
Co4 N31F C32F C45F -4.8(6) . .
C36F N31F C32F C33F 0.0 . .
Co4 N31F C32F C33F 178.4(4) . .
C45F C32F C33F C34F -176.7(7) . .
N31F C32F C33F C34F 0.0 . .
C32F C33F C34F C35F 0.0 . .
C32F C33F C34F C37F 179.9(7) . .
C33F C34F C35F C36F 0.0 . .
C37F C34F C35F C36F -179.8(8) . .
C34F C35F C36F N31F 0.0 . .
C32F N31F C36F C35F 0.0 . .
Co4 N31F C36F C35F -178.2(5) . .
C33F C34F C37F O38F 179.6(7) . .
C35F C34F C37F O38F -0.6(11) . .
C45F N41F N42F C46F -170.4(8) . .
Co4 N41F N42F C46F 11.1(10) . .
C45F N41F N42F C43F 0.0 . .
Co4 N41F N42F C43F -178.6(6) . .
C46F N42F C43F C44F 170.4(8) . .
N41F N42F C43F C44F 0.0 . .
N42F C43F C44F C45F 0.0 . .
N31F C32F C45F N41F 0.9(7) . .
C33F C32F C45F N41F 177.7(4) . .
N31F C32F C45F C44F -173.7(5) . .
C33F C32F C45F C44F 3.0(9) . .
N42F N41F C45F C32F -175.8(7) . .
Co4 N41F C45F C32F 3.2(6) . .
N42F N41F C45F C44F 0.0 . .
Co4 N41F C45F C44F 179.0(4) . .
C43F C44F C45F C32F 175.1(8) . .
C43F C44F C45F N41F 0.0 . .
N41F N42F C46F C64F 83.4(10) . .
C43F N42F C46F C64F -85.3(10) . .
N22F C26F C51F C52F -7.9(11) . .
N22F C26F C51F C56F 175.0(6) . .
C56F C51F C52F C53F 0.0 . .
C26F C51F C52F C53F -177.1(7) . .
C51F C52F C53F C54F 0.0 . .
C52F C53F C54F C55F 0.0 . .
C53F C54F C55F C64F 180.0 . .
C53F C54F C55F C56F 0.0 . .
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 -2.8(6) . .
C52F C51F C56F C55F 0.0 . .
C26F C51F C56F C55F 177.2(6) . .
C55F C56F C61F C62F 0.0 . .
C51F C56F C61F C62F 180.0 . .
C56F C61F C62F C63F 0.0 . .
C61F C62F C63F C64F 0.0 . .
C54F C55F C64F C63F 180.0 . .
C56F C55F C64F C63F 0.0 . .
C54F C55F C64F C46F -3.8(7) . .
C56F C55F C64F C46F 176.2(7) . .
C62F C63F C64F C55F 0.0 . .
C62F C63F C64F C46F -176.3(7) . .
N42F C46F C64F C55F -177.9(6) . .
N42F C46F C64F C63F -1.7(11) . .
O12G P11G O13G C13G 76(2) . .
O14G P11G O13G C13G -157.4(19) . .
O15G P11G O13G C13G -51(2) . .
O12G P11G O14G C14G 51.2(10) . .
O15G P11G O14G C14G 176.9(9) . .
O13G P11G O14G C14G -75.4(12) . .
O12G P11G O15G C15G 64.6(10) . .
O14G P11G O15G C15G -61.5(10) . .
O13G P11G O15G C15G -168.4(9) . .
