#------------------------------------------------------------------------------
#$Date: 2018-09-09 03:10:44 +0200 (dom 09 de sep de 2018) $
#$Revision: 210601 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/39/7103942.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_7103942
loop_
_publ_author_name
'Plante, Jeffrey P.'
'Jones, Paul D.'
'Powell, Douglas R.'
'Glass, Timothy E.'
_publ_section_title
;
 A rigid cavity containing tetra-cobalt(III) [2 × 2] grid complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              336
_journal_page_last               337
_journal_paper_doi               10.1039/b207039a
_journal_year                    2003
_chemical_formula_moiety
'(C112 H64 Co4 N24 O8) 6+, 6(P F6) 1-, 7.12(C3 H6 O), 4.88(C6 H6)'
_chemical_formula_sum            'C162.67 H136 Co4 F36 N24 O15.11 P6'
_chemical_formula_weight         3774.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.027(4)
_cell_length_b                   13.9229(13)
_cell_length_c                   32.327(3)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.23
_cell_volume                     16065(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            44663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -0.15
_diffrn_standards_number         93
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         14083
_refine_ls_number_restraints     948
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1520P)²+49.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.3067
_reflns_number_gt                6667
_reflns_number_total             14083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207039a.txt
_cod_data_source_block           02044
_cod_database_code               7103942
#BEGIN Tags that were not found in dictionaries:
_atoms_sites_solution_primary    'direct methods'
_atoms_sites_solution_secondary  'Fourier difference'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40157(3) 0.63722(7) 0.35572(3) 0.0443(3) Uani 1 1 d . . .
Co2 Co 0.36107(3) 0.63183(7) 0.07750(4) 0.0448(3) Uani 1 1 d . . .
C1A C 0.3882(3) 0.6508(6) 0.2570(3) 0.072(3) Uani 1 1 d . . .
N2A N 0.39885(19) 0.6952(5) 0.2962(2) 0.0576(18) Uani 1 1 d . . .
C3A C 0.4089(2) 0.7922(6) 0.2993(3) 0.050(2) Uani 1 1 d . . .
C4A C 0.4088(2) 0.8408(6) 0.2635(3) 0.056(2) Uani 1 1 d . . .
H4A H 0.4157 0.9067 0.2668 0.068 Uiso 1 1 calc R . .
C5A C 0.3974(2) 0.8393(6) 0.1807(3) 0.057(2) Uani 1 1 d . . .
H5A H 0.4042 0.9049 0.1810 0.068 Uiso 1 1 calc R . .
C6A C 0.3866(2) 0.7876(6) 0.1423(3) 0.051(2) Uani 1 1 d . . .
N7A N 0.37652(18) 0.6912(4) 0.1396(2) 0.0543(17) Uani 1 1 d . . .
C8A C 0.3774(3) 0.6477(6) 0.1764(3) 0.066(2) Uani 1 1 d . . .
C9A C 0.3881(2) 0.6995(6) 0.2173(3) 0.059(2) Uani 1 1 d . . .
C10A C 0.3986(2) 0.7957(5) 0.2204(3) 0.051(2) Uani 1 1 d . . .
O11A O 0.3786(3) 0.5608(5) 0.2548(2) 0.123(3) Uani 1 1 d . . .
O12A O 0.3675(2) 0.5590(5) 0.1738(2) 0.108(3) Uani 1 1 d . . .
C13A C 0.4197(2) 0.8331(6) 0.3443(3) 0.051(2) Uani 1 1 d . . .
N14A N 0.41483(17) 0.7724(5) 0.3732(2) 0.0552(17) Uani 1 1 d . . .
C15A C 0.4238(2) 0.7978(8) 0.4162(3) 0.071(3) Uani 1 1 d . . .
C16A C 0.4389(3) 0.8865(7) 0.4322(3) 0.070(3) Uani 1 1 d . . .
H16A H 0.4457 0.9036 0.4629 0.084 Uiso 1 1 calc R . .
C17A C 0.4439(3) 0.9492(7) 0.4029(3) 0.073(3) Uani 1 1 d . . .
H17A H 0.4537 1.0115 0.4127 0.087 Uiso 1 1 calc R . .
C18A C 0.4348(2) 0.9214(6) 0.3587(3) 0.069(3) Uani 1 1 d . . .
H18A H 0.4390 0.9640 0.3383 0.083 Uiso 1 1 calc R . .
C19A C 0.4188(3) 0.7192(8) 0.4437(3) 0.081(3) Uani 1 1 d . . .
N20A N 0.4102(2) 0.6337(6) 0.4223(3) 0.080(2) Uani 1 1 d . . .
C21A C 0.4071(3) 0.5546(10) 0.4464(5) 0.118(5) Uani 1 1 d . . .
H21A H 0.4015 0.4937 0.4319 0.142 Uiso 1 1 calc R . .
C22A C 0.4122(4) 0.5624(15) 0.4925(5) 0.182(10) Uani 1 1 d . . .
H22A H 0.4111 0.5075 0.5094 0.219 Uiso 1 1 calc R . .
C23A C 0.4189(5) 0.6541(15) 0.5118(5) 0.185(10) Uani 1 1 d . . .
H23A H 0.4203 0.6622 0.5417 0.222 Uiso 1 1 calc R . .
C24A C 0.4233(4) 0.7317(12) 0.4894(4) 0.147(7) Uani 1 1 d . . .
H24A H 0.4293 0.7928 0.5036 0.176 Uiso 1 1 calc R . .
C25A C 0.3846(2) 0.8258(6) 0.0992(3) 0.0478(19) Uani 1 1 d . . .
N26A N 0.37021(16) 0.7627(5) 0.0645(2) 0.0527(17) Uani 1 1 d . . .
C27A C 0.3670(2) 0.7845(7) 0.0231(3) 0.061(2) Uani 1 1 d . . .
C28A C 0.3786(2) 0.8749(7) 0.0143(3) 0.062(2) Uani 1 1 d . . .
H28A H 0.3755 0.8914 -0.0155 0.074 Uiso 1 1 calc R . .
C29A C 0.3940(3) 0.9378(7) 0.0485(4) 0.075(3) Uani 1 1 d . . .
H29A H 0.4031 0.9977 0.0432 0.089 Uiso 1 1 calc R . .
C30A C 0.3967(2) 0.9152(6) 0.0919(4) 0.070(3) Uani 1 1 d . . .
H30A H 0.4066 0.9603 0.1158 0.084 Uiso 1 1 calc R . .
C31A C 0.3515(2) 0.7063(9) -0.0094(3) 0.072(3) Uani 1 1 d . . .
N32A N 0.3465(2) 0.6232(7) 0.0098(3) 0.077(2) Uani 1 1 d . . .
C33A C 0.3302(3) 0.5472(10) -0.0159(5) 0.110(5) Uani 1 1 d . . .
H33A H 0.3262 0.4911 -0.0017 0.132 Uiso 1 1 calc R . .
C34A C 0.3194(4) 0.5470(16) -0.0608(7) 0.144(7) Uani 1 1 d . . .
H34A H 0.3083 0.4913 -0.0780 0.173 Uiso 1 1 calc R . .
C35A C 0.3244(4) 0.6255(17) -0.0811(5) 0.136(8) Uani 1 1 d . . .
H35A H 0.3169 0.6251 -0.1129 0.163 Uiso 1 1 calc R . .
C36A C 0.3413(3) 0.7136(11) -0.0551(4) 0.103(4) Uani 1 1 d . . .
H36A H 0.3447 0.7707 -0.0691 0.123 Uiso 1 1 calc R . .
C1B C 0.4452(2) 0.6206(6) 0.0987(3) 0.055(2) Uani 1 1 d . . .
N2B N 0.41369(17) 0.5741(5) 0.0944(2) 0.0545(17) Uani 1 1 d . . .
C3B C 0.4162(2) 0.4776(6) 0.1068(3) 0.055(2) Uani 1 1 d . . .
C4B C 0.4488(2) 0.4277(6) 0.1232(3) 0.054(2) Uani 1 1 d . . .
H4BA H 0.4492 0.3626 0.1321 0.065 Uiso 1 1 calc R . .
C5B C 0.5175(2) 0.4279(6) 0.1410(3) 0.056(2) Uani 1 1 d . . .
H5BA H 0.5202 0.3622 0.1496 0.068 Uiso 1 1 calc R . .
C6B C 0.5477(2) 0.4796(6) 0.1422(3) 0.053(2) Uani 1 1 d . . .
N7B N 0.54599(17) 0.5752(5) 0.1317(2) 0.0522(17) Uani 1 1 d . . .
C8B C 0.5133(2) 0.6219(6) 0.1183(3) 0.053(2) Uani 1 1 d . . .
C9B C 0.4803(2) 0.5713(5) 0.1144(3) 0.0489(19) Uani 1 1 d . . .
C10B C 0.4822(2) 0.4734(6) 0.1269(3) 0.0493(19) Uani 1 1 d . . .
O11B O 0.44361(15) 0.7093(4) 0.0881(2) 0.0735(18) Uani 1 1 d . . .
O12B O 0.51134(15) 0.7111(4) 0.1069(2) 0.0658(17) Uani 1 1 d . . .
C13B C 0.3800(2) 0.4353(6) 0.0998(3) 0.052(2) Uani 1 1 d . . .
N14B N 0.35201(17) 0.4983(5) 0.0870(2) 0.0536(17) Uani 1 1 d . . .
C15B C 0.3171(2) 0.4727(7) 0.0813(3) 0.061(2) Uani 1 1 d . . .
C16B C 0.3081(3) 0.3784(7) 0.0856(4) 0.085(3) Uani 1 1 d . . .
H16B H 0.2834 0.3601 0.0814 0.101 Uiso 1 1 calc R . .
C17B C 0.3373(3) 0.3109(7) 0.0967(4) 0.081(3) Uani 1 1 d . . .
H17B H 0.3320 0.2449 0.0989 0.097 Uiso 1 1 calc R . .
C18B C 0.3734(3) 0.3383(7) 0.1045(3) 0.075(3) Uani 1 1 d . . .
H18B H 0.3932 0.2926 0.1127 0.090 Uiso 1 1 calc R . .
C19B C 0.2909(2) 0.5544(8) 0.0714(3) 0.065(2) Uani 1 1 d . . .
N20B N 0.30673(19) 0.6392(6) 0.0668(2) 0.0639(19) Uani 1 1 d . . .
C21B C 0.2856(3) 0.7187(9) 0.0598(3) 0.090(4) Uani 1 1 d . . .
H21B H 0.2962 0.7788 0.0575 0.108 Uiso 1 1 calc R . .
C22B C 0.2500(4) 0.7165(12) 0.0561(5) 0.115(5) Uani 1 1 d . . .
H22B H 0.2358 0.7742 0.0498 0.138 Uiso 1 1 calc R . .
C23B C 0.2342(3) 0.6339(15) 0.0610(4) 0.123(6) Uani 1 1 d . . .
H23B H 0.2094 0.6339 0.0596 0.147 Uiso 1 1 calc R . .
C24B C 0.2547(3) 0.5469(10) 0.0684(4) 0.099(4) Uani 1 1 d . . .
H24B H 0.2442 0.4870 0.0710 0.119 Uiso 1 1 calc R . .
C25B C 0.5854(2) 0.4382(6) 0.1564(3) 0.058(2) Uani 1 1 d . . .
N26B N 0.61198(18) 0.5011(5) 0.1589(2) 0.0557(18) Uani 1 1 d . . .
C27B C 0.6479(2) 0.4766(7) 0.1725(3) 0.064(2) Uani 1 1 d D . .
C28B C 0.6583(3) 0.3812(8) 0.1824(4) 0.084(3) Uani 1 1 d . A .
H28B H 0.6837 0.3621 0.1912 0.101 Uiso 1 1 calc R . .
C29B C 0.6313(3) 0.3142(8) 0.1795(4) 0.099(4) Uani 1 1 d . . .
H29B H 0.6379 0.2487 0.1867 0.118 Uiso 1 1 calc R A .
C30B C 0.5954(3) 0.3429(7) 0.1663(4) 0.082(3) Uani 1 1 d . A .
H30B H 0.5767 0.2969 0.1638 0.098 Uiso 1 1 calc R . .
C31B C 0.6734(5) 0.5476(13) 0.1694(6) 0.095(4) Uani 0.544(10) 1 d PDU A 1
N32B N 0.6548(5) 0.6341(13) 0.1564(6) 0.092(4) Uani 0.544(10) 1 d PDU . 1
C33B C 0.6764(5) 0.7081(14) 0.1515(5) 0.109(4) Uani 0.544(10) 1 d PDU A 1
H33B H 0.6649 0.7692 0.1427 0.130 Uiso 0.544(10) 1 calc PR A 1
C34B C 0.7135(4) 0.6994(14) 0.1587(6) 0.118(5) Uani 0.544(10) 1 d PDU A 1
H34B H 0.7273 0.7524 0.1548 0.142 Uiso 0.544(10) 1 calc PR A 1
C35B C 0.7298(6) 0.6103(13) 0.1717(6) 0.113(5) Uani 0.544(10) 1 d PDU A 1
H35B H 0.7555 0.6025 0.1771 0.135 Uiso 0.544(10) 1 calc PR A 1
C36B C 0.7104(5) 0.5320(14) 0.1773(6) 0.098(4) Uani 0.544(10) 1 d PDU A 1
H36B H 0.7219 0.4709 0.1860 0.118 Uiso 0.544(10) 1 calc PR A 1
C31' C 0.6730(6) 0.5572(14) 0.1824(8) 0.096(4) Uani 0.456(10) 1 d PDU A 2
N32' N 0.6562(6) 0.6463(16) 0.1713(7) 0.096(4) Uani 0.456(10) 1 d PDU . 2
C33' C 0.6754(5) 0.7324(17) 0.1791(7) 0.102(5) Uani 0.456(10) 1 d PDU A 2
H33' H 0.6629 0.7925 0.1712 0.123 Uiso 0.456(10) 1 calc PR A 2
C34' C 0.7139(5) 0.7250(14) 0.1993(7) 0.116(5) Uani 0.456(10) 1 d PDU A 2
H34' H 0.7279 0.7829 0.2049 0.140 Uiso 0.456(10) 1 calc PR A 2
C35' C 0.7337(7) 0.6402(14) 0.2120(8) 0.115(5) Uani 0.456(10) 1 d PDU A 2
H35' H 0.7603 0.6381 0.2260 0.137 Uiso 0.456(10) 1 calc PR A 2
C36' C 0.7117(6) 0.5589(16) 0.2026(7) 0.106(5) Uani 0.456(10) 1 d PDU A 2
H36' H 0.7242 0.4989 0.2107 0.127 Uiso 0.456(10) 1 calc PR A 2
P1A P 0.47824(7) 1.14269(17) 0.10742(8) 0.0655(7) Uani 1 1 d . . .
F1A F 0.43440(16) 1.1572(4) 0.0884(2) 0.0976(19) Uani 1 1 d . . .
F2A F 0.48208(17) 1.2422(4) 0.08517(18) 0.0899(17) Uani 1 1 d . . .
F3A F 0.48282(18) 1.1983(4) 0.15206(19) 0.0923(18) Uani 1 1 d . . .
F4A F 0.52228(15) 1.1307(4) 0.12624(19) 0.0913(17) Uani 1 1 d . . .
F5A F 0.47532(18) 1.0436(4) 0.1288(2) 0.102(2) Uani 1 1 d . . .
F6A F 0.47340(15) 1.0899(4) 0.06166(18) 0.0814(15) Uani 1 1 d . . .
P1B P 0.78902(11) 0.4868(3) 0.56153(14) 0.1162(13) Uani 1 1 d . . .
F1B F 0.8248(3) 0.4211(6) 0.5769(3) 0.193(5) Uani 1 1 d . . .
F2B F 0.8106(2) 0.5574(5) 0.6023(2) 0.127(2) Uani 1 1 d . . .
F3B F 0.80434(17) 0.5466(5) 0.5311(2) 0.117(2) Uani 1 1 d . . .
F4B F 0.75373(19) 0.5542(8) 0.5437(3) 0.166(4) Uani 1 1 d . . .
F5B F 0.7679(3) 0.4153(6) 0.5206(3) 0.199(5) Uani 1 1 d . . .
F6B F 0.7734(3) 0.4318(9) 0.5922(4) 0.238(6) Uani 1 1 d . . .
P1C P 0.33405(17) 1.0458(4) 0.3601(2) 0.122(2) Uani 0.606(9) 1 d PDU B 1
F1C F 0.3588(3) 1.0516(9) 0.3318(3) 0.144(4) Uani 0.606(9) 1 d PDU B 1
F2C F 0.3454(3) 0.9372(4) 0.3714(4) 0.134(4) Uani 0.606(9) 1 d PDU B 1
F3C F 0.3690(2) 1.0774(7) 0.4040(3) 0.135(4) Uani 0.606(9) 1 d PDU B 1
F4C F 0.3094(3) 1.0415(8) 0.3886(4) 0.144(4) Uani 0.606(9) 1 d PDU B 1
F5C F 0.3228(3) 1.1549(5) 0.3488(4) 0.160(5) Uani 0.606(9) 1 d PDU B 1
F6C F 0.2990(2) 1.0143(9) 0.3164(3) 0.151(4) Uani 0.606(9) 1 d PDU B 1
P1C' P 0.3364(3) 1.0445(6) 0.3583(3) 0.127(3) Uani 0.394(9) 1 d PDU B 2
F1C' F 0.3138(4) 1.0718(13) 0.3069(4) 0.146(5) Uani 0.394(9) 1 d PDU B 2
F2C' F 0.3478(4) 0.9457(8) 0.3438(6) 0.135(5) Uani 0.394(9) 1 d PDU B 2
F3C' F 0.3726(3) 1.0929(10) 0.3571(6) 0.126(5) Uani 0.394(9) 1 d PDU B 2
F4C' F 0.3592(5) 1.0180(14) 0.4098(4) 0.157(6) Uani 0.394(9) 1 d PDU B 2
F5C' F 0.3249(5) 1.1438(10) 0.3729(6) 0.166(6) Uani 0.394(9) 1 d PDU B 2
F6C' F 0.3002(3) 0.9965(12) 0.3595(7) 0.157(6) Uani 0.394(9) 1 d PDU B 2
C1S C 0.5034(3) 0.9415(9) 0.2720(4) 0.097(4) Uani 1 1 d . . .
H1S H 0.5062 1.0003 0.2879 0.117 Uiso 1 1 calc R . .
C2S C 0.5063(3) 0.8546(10) 0.2940(4) 0.094(3) Uani 1 1 d . . .
H2S H 0.5109 0.8541 0.3252 0.112 Uiso 1 1 calc R . .
C3S C 0.5028(4) 0.7720(10) 0.2721(4) 0.107(4) Uani 1 1 d . . .
H3S H 0.5043 0.7130 0.2875 0.128 Uiso 1 1 calc R . .
C1T C 0.0958(4) 0.6154(7) 0.2326(4) 0.082(3) Uani 1 1 d . . .
H1T H 0.0906 0.6153 0.2012 0.098 Uiso 1 1 calc R . .
C2T C 0.0683(4) 0.6352(10) 0.2462(5) 0.111(4) Uani 1 1 d . . .
H2T H 0.0441 0.6524 0.2246 0.134 Uiso 1 1 calc R . .
C3T C 0.0750(4) 0.6308(10) 0.2906(5) 0.115(4) Uani 1 1 d . . .
H3T H 0.0548 0.6413 0.2994 0.138 Uiso 1 1 calc R . .
C4T C 0.1083(4) 0.6124(8) 0.3218(5) 0.093(4) Uani 1 1 d . . .
H4T H 0.1131 0.6131 0.3530 0.111 Uiso 1 1 calc R . .
C5T C 0.1353(5) 0.5927(9) 0.3074(5) 0.111(5) Uani 1 1 d . . .
H5T H 0.1593 0.5754 0.3294 0.133 Uiso 1 1 calc R . .
C6T C 0.1304(4) 0.5958(8) 0.2628(5) 0.099(4) Uani 1 1 d . . .
H6T H 0.1505 0.5846 0.2540 0.118 Uiso 1 1 calc R . .
C1U C 0.0000 0.8364(12) 0.2500 0.227(19) Uani 1 2 d SD . .
H1U H 0.0130 0.7772 0.2538 0.272 Uiso 0.50 1 calc PR . .
C2U C -0.03855(16) 0.8364(12) 0.2390(5) 0.68(17) Uani 0.50 1 d PD . .
H2U H -0.0517 0.7774 0.2352 0.817 Uiso 0.50 1 calc PR . .
C3U C -0.0577(2) 0.9234(12) 0.2335(8) 0.27(4) Uani 0.50 1 d PD . .
H3U H -0.0839 0.9235 0.2260 0.322 Uiso 0.50 1 calc PR . .
C4U C -0.03843(16) 1.0103(12) 0.2391(6) 0.20(3) Uani 0.50 1 d PD . .
H4U H -0.0515 1.0694 0.2354 0.243 Uiso 0.50 1 calc PR . .
C5U C 0.0000 1.0101(12) 0.2500 0.202(19) Uani 1 2 d SD . .
H5U H 0.0131 1.0692 0.2538 0.243 Uiso 0.50 1 calc PR . .
C6U C 0.01936(15) 0.9231(12) 0.2555(4) 0.130(13) Uani 0.50 1 d PD . .
H6U H 0.0455 0.9230 0.2628 0.156 Uiso 0.50 1 calc PR . .
O1V O 0.5792(3) 0.6715(8) 0.5423(6) 0.273(10) Uani 1 1 d D . .
C1V C 0.5491(3) 0.7021(7) 0.5274(3) 0.138(6) Uani 1 1 d D . .
C2V C 0.5426(4) 0.8071(8) 0.5209(5) 0.142(6) Uani 1 1 d D . .
H2VA H 0.5658 0.8408 0.5394 0.213 Uiso 1 1 d R . .
H2VB H 0.5227 0.8264 0.5303 0.213 Uiso 1 1 d R . .
H2VC H 0.5353 0.8235 0.4890 0.213 Uiso 1 1 d R . .
C3V C 0.5165(3) 0.6365(10) 0.5146(5) 0.143(6) Uani 1 1 d D . .
H3VA H 0.5252 0.5711 0.5130 0.215 Uiso 1 1 d R . .
H3VB H 0.4973 0.6547 0.4851 0.215 Uiso 1 1 d R . .
H3VC H 0.5059 0.6391 0.5374 0.215 Uiso 1 1 d R . .
O1W O 0.2553(3) 0.3454(10) 0.3081(5) 0.116(5) Uani 0.556(9) 1 d PDU C 1
C1W C 0.2256(4) 0.3230(9) 0.3043(4) 0.100(4) Uani 0.556(9) 1 d PDU C 1
C2W C 0.1948(5) 0.3944(15) 0.2898(9) 0.112(6) Uani 0.556(9) 1 d PDU C 1
H2W1 H 0.2018 0.4497 0.2761 0.168 Uiso 0.556(9) 1 d PR C 1
H2W2 H 0.1909 0.4155 0.3164 0.168 Uiso 0.556(9) 1 d PR C 1
H2W3 H 0.1717 0.3659 0.2678 0.168 Uiso 0.556(9) 1 d PR C 1
C3W C 0.2181(5) 0.2230(12) 0.3140(8) 0.126(7) Uani 0.556(9) 1 d PDU C 1
H3W1 H 0.2299 0.1792 0.3000 0.190 Uiso 0.556(9) 1 d PR C 1
H3W2 H 0.1911 0.2103 0.3019 0.190 Uiso 0.556(9) 1 d PR C 1
H3W3 H 0.2290 0.2129 0.3468 0.190 Uiso 0.556(9) 1 d PR C 1
C1W' C 0.2178(5) 0.2962(15) 0.3331(5) 0.105(5) Uani 0.444(9) 1 d PDU C 2
H1W' H 0.2159 0.2858 0.3612 0.126 Uiso 0.444(9) 1 calc PR C 2
C2W' C 0.2425(4) 0.2407(12) 0.3215(6) 0.109(5) Uani 0.444(9) 1 d PDU C 2
H2W' H 0.2574 0.1927 0.3417 0.130 Uiso 0.444(9) 1 calc PR C 2
C3W' C 0.2453(4) 0.2559(13) 0.2802(7) 0.105(5) Uani 0.444(9) 1 d PDU C 2
H3W' H 0.2620 0.2182 0.2723 0.126 Uiso 0.444(9) 1 calc PR C 2
C4W' C 0.2234(5) 0.3266(15) 0.2505(5) 0.102(6) Uani 0.444(9) 1 d PDU C 2
H4W' H 0.2254 0.3371 0.2225 0.123 Uiso 0.444(9) 1 calc PR C 2
C5W' C 0.1986(5) 0.3818(13) 0.2621(6) 0.104(5) Uani 0.444(9) 1 d PDU C 2
H5W' H 0.1836 0.4296 0.2419 0.125 Uiso 0.444(9) 1 calc PR C 2
C6W' C 0.1960(5) 0.3668(14) 0.3035(7) 0.105(5) Uani 0.444(9) 1 d PDU C 2
H6W' H 0.1793 0.4046 0.3114 0.126 Uiso 0.444(9) 1 calc PR C 2
O1X O 0.7896(6) 0.7873(13) 0.1856(8) 0.432(16) Uiso 1 1 d D . .
C1X C 0.8078(4) 0.8561(12) 0.1940(4) 0.225(10) Uiso 1 1 d D . .
C2X C 0.8491(4) 0.8490(14) 0.2090(7) 0.215(9) Uiso 1 1 d D . .
H2X1 H 0.8554 0.7829 0.2044 0.323 Uiso 1 1 d R . .
H2X2 H 0.8616 0.8656 0.2412 0.323 Uiso 1 1 d R . .
H2X3 H 0.8574 0.8928 0.1913 0.323 Uiso 1 1 d R . .
C3X C 0.7901(5) 0.9521(12) 0.1897(7) 0.205(8) Uiso 1 1 d D . .
H3X1 H 0.7660 0.9518 0.1635 0.308 Uiso 1 1 d R . .
H3X2 H 0.8064 1.0015 0.1855 0.308 Uiso 1 1 d R . .
H3X3 H 0.7862 0.9660 0.2171 0.308 Uiso 1 1 d R . .
O1Y O 0.2151(6) 0.2703(19) 0.0544(8) 0.426(15) Uiso 1 1 d D . .
C1Y C 0.1828(6) 0.2681(13) 0.0354(6) 0.57(4) Uiso 1 1 d D . .
C2Y C 0.1607(6) 0.3583(14) 0.0234(8) 0.242(11) Uiso 1 1 d D . .
H2Y1 H 0.1706 0.3987 0.0059 0.363 Uiso 1 1 d R . .
H2Y2 H 0.1636 0.3917 0.0513 0.363 Uiso 1 1 d R . .
H2Y3 H 0.1341 0.3452 0.0054 0.363 Uiso 1 1 d R . .
C3Y C 0.1632(9) 0.1746(16) 0.0227(13) 0.48(3) Uiso 1 1 d D . .
H3Y1 H 0.1815 0.1223 0.0309 0.721 Uiso 1 1 d R . .
H3Y2 H 0.1472 0.1712 -0.0098 0.721 Uiso 1 1 d R . .
H3Y3 H 0.1476 0.1684 0.0399 0.721 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N26B Co1 N14A 177.1(3) 6_656 . ?
N26B Co1 N20A 98.2(3) 6_656 . ?
N14A Co1 N20A 79.0(3) . . ?
N26B Co1 N2A 104.3(3) 6_656 . ?
N14A Co1 N2A 78.5(3) . . ?
N20A Co1 N2A 157.5(3) . . ?
N26B Co1 N32' 79.4(6) 6_656 6_656 ?
N14A Co1 N32' 100.2(6) . 6_656 ?
N20A Co1 N32' 97.7(6) . 6_656 ?
N2A Co1 N32' 86.9(6) . 6_656 ?
N26B Co1 N32B 76.9(5) 6_656 6_656 ?
N14A Co1 N32B 102.1(5) . 6_656 ?
N20A Co1 N32B 84.8(5) . 6_656 ?
N2A Co1 N32B 100.5(5) . 6_656 ?
N32' Co1 N32B 13.7(8) 6_656 6_656 ?
N26B Co1 N7B 78.3(3) 6_656 6_656 ?
N14A Co1 N7B 102.3(3) . 6_656 ?
N20A Co1 N7B 93.0(3) . 6_656 ?
N2A Co1 N7B 91.1(3) . 6_656 ?
N32' Co1 N7B 156.5(6) 6_656 6_656 ?
N32B Co1 N7B 154.6(5) 6_656 6_656 ?
N26A Co2 N14B 176.4(3) . . ?
N26A Co2 N20B 100.9(3) . . ?
N14B Co2 N20B 80.1(3) . . ?
N26A Co2 N7A 79.9(3) . . ?
N14B Co2 N7A 103.6(3) . . ?
N20B Co2 N7A 91.1(3) . . ?
N26A Co2 N32A 79.5(3) . . ?
N14B Co2 N32A 97.2(3) . . ?
N20B Co2 N32A 90.1(3) . . ?
N7A Co2 N32A 159.2(3) . . ?
N26A Co2 N2B 100.0(2) . . ?
N14B Co2 N2B 79.1(3) . . ?
N20B Co2 N2B 159.1(3) . . ?
N7A Co2 N2B 91.8(3) . . ?
N32A Co2 N2B 94.4(3) . . ?
O11A C1A N2A 118.6(9) . . ?
O11A C1A C9A 120.1(8) . . ?
N2A C1A C9A 121.3(8) . . ?
C1A N2A C3A 119.5(7) . . ?
C1A N2A Co1 126.5(6) . . ?
C3A N2A Co1 114.0(5) . . ?
C4A C3A N2A 121.6(7) . . ?
C4A C3A C13A 124.3(8) . . ?
N2A C3A C13A 114.1(7) . . ?
C3A C4A C10A 121.5(7) . . ?
C3A C4A H4A 119.3 . . ?
C10A C4A H4A 119.3 . . ?
C6A C5A C10A 119.5(8) . . ?
C6A C5A H5A 120.3 . . ?
C10A C5A H5A 120.3 . . ?
C5A C6A N7A 123.3(8) . . ?
C5A C6A C25A 124.0(8) . . ?
N7A C6A C25A 112.7(7) . . ?
C8A N7A C6A 118.8(7) . . ?
C8A N7A Co2 126.4(5) . . ?
C6A N7A Co2 114.8(6) . . ?
O12A C8A N7A 118.9(8) . . ?
O12A C8A C9A 121.2(8) . . ?
N7A C8A C9A 119.9(8) . . ?
C10A C9A C8A 121.6(8) . . ?
C10A C9A C1A 119.4(8) . . ?
C8A C9A C1A 119.0(8) . . ?
C9A C10A C5A 116.9(8) . . ?
C9A C10A C4A 116.7(8) . . ?
C5A C10A C4A 126.4(8) . . ?
N14A C13A C18A 119.9(8) . . ?
N14A C13A C3A 112.8(7) . . ?
C18A C13A C3A 127.3(9) . . ?
C13A N14A C15A 120.7(8) . . ?
C13A N14A Co1 120.0(5) . . ?
C15A N14A Co1 118.6(7) . . ?
N14A C15A C16A 121.4(9) . . ?
N14A C15A C19A 112.8(9) . . ?
C16A C15A C19A 125.5(9) . . ?
C17A C16A C15A 118.3(9) . . ?
C17A C16A H16A 120.8 . . ?
C15A C16A H16A 120.8 . . ?
C16A C17A C18A 119.4(9) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C13A C18A C17A 120.2(10) . . ?
C13A C18A H18A 119.9 . . ?
C17A C18A H18A 119.9 . . ?
N20A C19A C24A 122.7(11) . . ?
N20A C19A C15A 114.3(9) . . ?
C24A C19A C15A 123.0(11) . . ?
C19A N20A C21A 118.3(10) . . ?
C19A N20A Co1 114.9(7) . . ?
C21A N20A Co1 126.8(9) . . ?
N20A C21A C22A 121.4(14) . . ?
N20A C21A H21A 119.3 . . ?
C22A C21A H21A 119.3 . . ?
C23A C22A C21A 117.3(13) . . ?
C23A C22A H22A 121.4 . . ?
C21A C22A H22A 121.4 . . ?
C24A C23A C22A 122.1(14) . . ?
C24A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
C23A C24A C19A 118.1(13) . . ?
C23A C24A H24A 121.0 . . ?
C19A C24A H24A 121.0 . . ?
N26A C25A C30A 119.8(8) . . ?
N26A C25A C6A 113.4(7) . . ?
C30A C25A C6A 126.7(8) . . ?
C27A N26A C25A 121.7(8) . . ?
C27A N26A Co2 118.9(6) . . ?
C25A N26A Co2 118.8(6) . . ?
N26A C27A C28A 120.1(9) . . ?
N26A C27A C31A 113.5(9) . . ?
C28A C27A C31A 126.4(9) . . ?
C29A C28A C27A 119.3(9) . . ?
C29A C28A H28A 120.3 . . ?
C27A C28A H28A 120.3 . . ?
C28A C29A C30A 120.3(9) . . ?
C28A C29A H29A 119.9 . . ?
C30A C29A H29A 119.9 . . ?
C25A C30A C29A 118.7(9) . . ?
C25A C30A H30A 120.7 . . ?
C29A C30A H30A 120.7 . . ?
N32A C31A C36A 121.4(11) . . ?
N32A C31A C27A 113.4(9) . . ?
C36A C31A C27A 125.1(12) . . ?
C33A N32A C31A 120.5(11) . . ?
C33A N32A Co2 124.9(10) . . ?
C31A N32A Co2 114.3(6) . . ?
N32A C33A C34A 122.6(16) . . ?
N32A C33A H33A 118.7 . . ?
C34A C33A H33A 118.7 . . ?
C35A C34A C33A 119.2(19) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 121.5(16) . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A H35A 119.3 . . ?
C31A C36A C35A 114.7(13) . . ?
C31A C36A H36A 122.6 . . ?
C35A C36A H36A 122.6 . . ?
O11B C1B N2B 119.5(7) . . ?
O11B C1B C9B 119.8(7) . . ?
N2B C1B C9B 120.6(7) . . ?
C1B N2B C3B 118.5(7) . . ?
C1B N2B Co2 127.6(5) . . ?
C3B N2B Co2 113.5(5) . . ?
C4B C3B N2B 123.5(7) . . ?
C4B C3B C13B 123.4(8) . . ?
N2B C3B C13B 113.1(7) . . ?
C3B C4B C10B 119.4(8) . . ?
C3B C4B H4BA 120.3 . . ?
C10B C4B H4BA 120.3 . . ?
C6B C5B C10B 119.3(7) . . ?
C6B C5B H5BA 120.3 . . ?
C10B C5B H5BA 120.3 . . ?
N7B C6B C5B 123.2(7) . . ?
N7B C6B C25B 113.7(7) . . ?
C5B C6B C25B 123.0(8) . . ?
C8B N7B C6B 119.8(7) . . ?
C8B N7B Co1 126.1(5) . 6_656 ?
C6B N7B Co1 113.8(5) . 6_656 ?
O12B C8B N7B 119.9(7) . . ?
O12B C8B C9B 120.3(7) . . ?
N7B C8B C9B 119.8(7) . . ?
C10B C9B C1B 119.9(7) . . ?
C10B C9B C8B 120.6(7) . . ?
C1B C9B C8B 119.6(7) . . ?
C4B C10B C9B 118.0(7) . . ?
C4B C10B C5B 124.8(7) . . ?
C9B C10B C5B 117.2(7) . . ?
N14B C13B C18B 120.6(7) . . ?
N14B C13B C3B 113.8(7) . . ?
C18B C13B C3B 125.6(8) . . ?
C13B N14B C15B 121.8(7) . . ?
C13B N14B Co2 120.1(5) . . ?
C15B N14B Co2 118.0(6) . . ?
N14B C15B C16B 121.4(9) . . ?
N14B C15B C19B 113.6(8) . . ?
C16B C15B C19B 125.0(9) . . ?
C15B C16B C17B 116.6(9) . . ?
C15B C16B H16B 121.7 . . ?
C17B C16B H16B 121.7 . . ?
C18B C17B C16B 121.5(9) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C13B 117.8(9) . . ?
C17B C18B H18B 121.1 . . ?
C13B C18B H18B 121.1 . . ?
N20B C19B C24B 123.4(10) . . ?
N20B C19B C15B 112.7(7) . . ?
C24B C19B C15B 123.8(10) . . ?
C21B N20B C19B 117.1(9) . . ?
C21B N20B Co2 127.2(8) . . ?
C19B N20B Co2 115.4(6) . . ?
C22B C21B N20B 122.6(13) . . ?
C22B C21B H21B 118.7 . . ?
N20B C21B H21B 118.7 . . ?
C21B C22B C23B 121.1(13) . . ?
C21B C22B H22B 119.5 . . ?
C23B C22B H22B 119.5 . . ?
C22B C23B C24B 119.6(11) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
C19B C24B C23B 116.1(12) . . ?
C19B C24B H24B 121.9 . . ?
C23B C24B H24B 121.9 . . ?
N26B C25B C30B 118.3(8) . . ?
N26B C25B C6B 114.6(7) . . ?
C30B C25B C6B 127.1(8) . . ?
C27B N26B C25B 122.7(8) . . ?
C27B N26B Co1 118.0(6) . 6_656 ?
C25B N26B Co1 119.3(5) . 6_656 ?
N26B C27B C28B 119.4(9) . . ?
N26B C27B C31B 117.8(11) . . ?
C28B C27B C31B 122.0(11) . . ?
N26B C27B C31' 113.9(13) . . ?
C28B C27B C31' 125.9(13) . . ?
C31B C27B C31' 17.9(13) . . ?
C29B C28B C27B 119.1(9) . . ?
C29B C28B H28B 120.5 . . ?
C27B C28B H28B 120.5 . . ?
C30B C29B C28B 119.2(10) . . ?
C30B C29B H29B 120.4 . . ?
C28B C29B H29B 120.4 . . ?
C29B C30B C25B 121.3(9) . . ?
C29B C30B H30B 119.4 . . ?
C25B C30B H30B 119.4 . . ?
C36B C31B N32B 125.2(13) . . ?
C36B C31B C27B 125.6(15) . . ?
N32B C31B C27B 109.2(14) . . ?
C33B N32B C31B 114.5(14) . . ?
C33B N32B Co1 127.8(12) . 6_656 ?
C31B N32B Co1 117.6(11) . 6_656 ?
C34B C33B N32B 124.4(14) . . ?
C34B C33B H33B 117.8 . . ?
N32B C33B H33B 117.8 . . ?
C33B C34B C35B 116.9(15) . . ?
C33B C34B H34B 121.5 . . ?
C35B C34B H34B 121.5 . . ?
C36B C35B C34B 122.8(18) . . ?
C36B C35B H35B 118.6 . . ?
C34B C35B H35B 118.6 . . ?
C35B C36B C31B 116.2(15) . . ?
C35B C36B H36B 121.9 . . ?
C31B C36B H36B 121.9 . . ?
C36' C31' N32' 114.8(16) . . ?
C36' C31' C27B 129.4(19) . . ?
N32' C31' C27B 115.7(17) . . ?
C33' N32' C31' 124.6(18) . . ?
C33' N32' Co1 123.3(15) . 6_656 ?
C31' N32' Co1 112.1(14) . 6_656 ?
C34' C33' N32' 115.3(17) . . ?
C34' C33' H33' 122.4 . . ?
N32' C33' H33' 122.4 . . ?
C35' C34' C33' 125.3(18) . . ?
C35' C34' H34' 117.4 . . ?
C33' C34' H34' 117.4 . . ?
C34' C35' C36' 114(2) . . ?
C34' C35' H35' 122.8 . . ?
C36' C35' H35' 122.8 . . ?
C35' C36' C31' 125.6(18) . . ?
C35' C36' H36' 117.2 . . ?
C31' C36' H36' 117.2 . . ?
F5A P1A F1A 91.3(4) . . ?
F5A P1A F3A 91.7(3) . . ?
F1A P1A F3A 89.8(3) . . ?
F5A P1A F4A 89.9(3) . . ?
F1A P1A F4A 178.7(4) . . ?
F3A P1A F4A 89.8(3) . . ?
F5A P1A F6A 90.0(3) . . ?
F1A P1A F6A 89.7(3) . . ?
F3A P1A F6A 178.2(3) . . ?
F4A P1A F6A 90.6(3) . . ?
F5A P1A F2A 178.3(4) . . ?
F1A P1A F2A 89.9(3) . . ?
F3A P1A F2A 89.4(3) . . ?
F4A P1A F2A 88.8(3) . . ?
F6A P1A F2A 88.8(3) . . ?
F6B P1B F4B 90.9(7) . . ?
F6B P1B F1B 92.3(7) . . ?
F4B P1B F1B 176.7(6) . . ?
F6B P1B F3B 177.5(7) . . ?
F4B P1B F3B 87.3(5) . . ?
F1B P1B F3B 89.6(5) . . ?
F6B P1B F2B 89.3(6) . . ?
F4B P1B F2B 91.5(5) . . ?
F1B P1B F2B 89.6(5) . . ?
F3B P1B F2B 89.1(4) . . ?
F6B P1B F5B 90.9(6) . . ?
F4B P1B F5B 89.2(6) . . ?
F1B P1B F5B 89.7(6) . . ?
F3B P1B F5B 90.7(5) . . ?
F2B P1B F5B 179.3(7) . . ?
F2C P1C F4C 90.5(3) . . ?
F2C P1C F1C 90.2(3) . . ?
F4C P1C F1C 179.2(4) . . ?
F2C P1C F6C 90.1(3) . . ?
F4C P1C F6C 90.1(3) . . ?
F1C P1C F6C 90.3(3) . . ?
F2C P1C F3C 90.0(3) . . ?
F4C P1C F3C 89.7(3) . . ?
F1C P1C F3C 89.9(3) . . ?
F6C P1C F3C 179.8(4) . . ?
F2C P1C F5C 179.8(4) . . ?
F4C P1C F5C 89.7(3) . . ?
F1C P1C F5C 89.6(3) . . ?
F6C P1C F5C 90.0(3) . . ?
F3C P1C F5C 89.9(3) . . ?
F2C' P1C' F6C' 90.1(3) . . ?
F2C' P1C' F3C' 90.0(3) . . ?
F6C' P1C' F3C' 179.9(4) . . ?
F2C' P1C' F4C' 90.2(3) . . ?
F6C' P1C' F4C' 90.2(3) . . ?
F3C' P1C' F4C' 89.8(3) . . ?
F2C' P1C' F1C' 90.0(3) . . ?
F6C' P1C' F1C' 90.2(3) . . ?
F3C' P1C' F1C' 89.8(3) . . ?
F4C' P1C' F1C' 179.5(4) . . ?
F2C' P1C' F5C' 179.9(4) . . ?
F6C' P1C' F5C' 90.0(3) . . ?
F3C' P1C' F5C' 89.9(3) . . ?
F4C' P1C' F5C' 89.9(3) . . ?
F1C' P1C' F5C' 89.9(3) . . ?
C1S C1S C2S 119.1(7) 6_656 . ?
C1S C1S H1S 120.4 6_656 . ?
C2S C1S H1S 120.4 . . ?
C3S C2S C1S 120.9(13) . . ?
C3S C2S H2S 119.6 . . ?
C1S C2S H2S 119.6 . . ?
C2S C3S C3S 120.0(8) . 6_656 ?
C2S C3S H3S 120.0 . . ?
C3S C3S H3S 120.0 6_656 . ?
C6T C1T C2T 120.5(12) . . ?
C6T C1T H1T 119.8 . . ?
C2T C1T H1T 119.8 . . ?
C1T C2T C3T 120.0(13) . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C4T C3T C2T 122.2(14) . . ?
C4T C3T H3T 118.9 . . ?
C2T C3T H3T 118.9 . . ?
C3T C4T C5T 116.6(14) . . ?
C3T C4T H4T 121.7 . . ?
C5T C4T H4T 121.7 . . ?
C4T C5T C6T 124.1(14) . . ?
C4T C5T H5T 118.0 . . ?
C6T C5T H5T 118.0 . . ?
C1T C6T C5T 116.4(14) . . ?
C1T C6T H6T 121.8 . . ?
C5T C6T H6T 121.8 . . ?
C6U C1U C2U 120.2(4) . . ?
C6U C1U H1U 119.9 . . ?
C2U C1U H1U 119.9 . . ?
C3U C2U C1U 119.9(4) . . ?
C3U C2U H2U 120.0 . . ?
C1U C2U H2U 120.0 . . ?
C2U C3U C4U 120.0(4) . . ?
C2U C3U H3U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C5U C4U C3U 119.9(4) . . ?
C5U C4U H4U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C4U C5U C6U 120.2(4) . . ?
C4U C5U H5U 119.9 . . ?
C6U C5U H5U 119.9 . . ?
C1U C6U C5U 119.7(4) . . ?
C1U C6U H6U 120.2 . . ?
C5U C6U H6U 120.2 . . ?
O1V C1V C3V 120.1(8) . . ?
O1V C1V C2V 120.5(7) . . ?
C3V C1V C2V 119.4(11) . . ?
C1V C2V H2VA 108.9 . . ?
C1V C2V H2VB 109.7 . . ?
H2VA C2V H2VB 109.5 . . ?
C1V C2V H2VC 109.8 . . ?
H2VA C2V H2VC 109.5 . . ?
H2VB C2V H2VC 109.5 . . ?
C1V C3V H3VA 108.2 . . ?
C1V C3V H3VB 110.2 . . ?
H3VA C3V H3VB 109.5 . . ?
C1V C3V H3VC 110.0 . . ?
H3VA C3V H3VC 109.5 . . ?
H3VB C3V H3VC 109.5 . . ?
O1W C1W C2W 120.0(8) . . ?
O1W C1W C3W 120.5(8) . . ?
C2W C1W C3W 119.5(12) . . ?
C1W C2W H2W1 109.4 . . ?
C1W C2W H2W2 108.6 . . ?
H2W1 C2W H2W2 109.5 . . ?
C1W C2W H2W3 110.4 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 109.5 . . ?
C1W C3W H3W1 108.4 . . ?
C1W C3W H3W2 110.9 . . ?
H3W1 C3W H3W2 109.5 . . ?
C1W C3W H3W3 109.1 . . ?
H3W1 C3W H3W3 109.5 . . ?
H3W2 C3W H3W3 109.5 . . ?
C6W' C1W' C2W' 120.0(4) . . ?
C6W' C1W' H3W3 157.1 . . ?
C2W' C1W' H3W3 53.6 . . ?
C6W' C1W' H1W' 120.0 . . ?
C2W' C1W' H1W' 120.0 . . ?
H3W3 C1W' H1W' 70.9 . . ?
C3W' C2W' C1W' 120.0(4) . . ?
C3W' C2W' H3W1 72.3 . . ?
C1W' C2W' H3W1 115.1 . . ?
C3W' C2W' H3W3 157.3 . . ?
C1W' C2W' H3W3 57.0 . . ?
H3W1 C2W' H3W3 88.5 . . ?
C3W' C2W' H2W' 120.0 . . ?
C1W' C2W' H2W' 120.0 . . ?
H3W1 C2W' H2W' 83.0 . . ?
H3W3 C2W' H2W' 67.7 . . ?
C4W' C3W' C2W' 119.9(4) . . ?
C4W' C3W' H3W1 123.9 . . ?
C2W' C3W' H3W1 44.1 . . ?
C4W' C3W' H3W' 120.0 . . ?
C2W' C3W' H3W' 120.0 . . ?
H3W1 C3W' H3W' 99.2 . . ?
C3W' C4W' C5W' 120.0(4) . . ?
C3W' C4W' H4W' 120.0 . . ?
C5W' C4W' H4W' 120.0 . . ?
C6W' C5W' C4W' 120.0(4) . . ?
C6W' C5W' H2W1 76.2 . . ?
C4W' C5W' H2W1 130.2 . . ?
C6W' C5W' H2W3 52.9 . . ?
C4W' C5W' H2W3 134.8 . . ?
H2W1 C5W' H2W3 93.7 . . ?
C6W' C5W' H5W' 120.0 . . ?
C4W' C5W' H5W' 120.0 . . ?
H2W1 C5W' H5W' 66.1 . . ?
H2W3 C5W' H5W' 84.1 . . ?
C1W' C6W' C5W' 120.1(4) . . ?
C1W' C6W' H2W1 137.4 . . ?
C5W' C6W' H2W1 41.1 . . ?
C1W' C6W' H2W2 114.7 . . ?
C5W' C6W' H2W2 117.9 . . ?
H2W1 C6W' H2W2 78.7 . . ?
C1W' C6W' H2W3 134.5 . . ?
C5W' C6W' H2W3 52.8 . . ?
H2W1 C6W' H2W3 71.6 . . ?
H2W2 C6W' H2W3 103.7 . . ?
C1W' C6W' H6W' 120.0 . . ?
C5W' C6W' H6W' 120.0 . . ?
H2W1 C6W' H6W' 91.0 . . ?
H2W2 C6W' H6W' 27.6 . . ?
H2W3 C6W' H6W' 84.4 . . ?
O1X C1X C2X 120.3(8) . . ?
O1X C1X C3X 120.2(8) . . ?
C2X C1X C3X 119.5(12) . . ?
C1X C2X H2X1 108.5 . . ?
C1X C2X H2X2 110.0 . . ?
H2X1 C2X H2X2 109.5 . . ?
C1X C2X H2X3 109.9 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C1X C3X H3X1 109.0 . . ?
C1X C3X H3X2 110.1 . . ?
H3X1 C3X H3X2 109.5 . . ?
C1X C3X H3X3 109.3 . . ?
H3X1 C3X H3X3 109.5 . . ?
H3X2 C3X H3X3 109.5 . . ?
O1Y C1Y C3Y 120.0(8) . . ?
O1Y C1Y C2Y 120.6(9) . . ?
C3Y C1Y C2Y 119.3(12) . . ?
C1Y C2Y H2Y1 108.3 . . ?
C1Y C2Y H2Y2 108.9 . . ?
H2Y1 C2Y H2Y2 109.5 . . ?
C1Y C2Y H2Y3 111.2 . . ?
H2Y1 C2Y H2Y3 109.5 . . ?
H2Y2 C2Y H2Y3 109.5 . . ?
C1Y C3Y H3Y1 109.7 . . ?
C1Y C3Y H3Y2 111.8 . . ?
H3Y1 C3Y H3Y2 109.5 . . ?
C1Y C3Y H3Y3 106.9 . . ?
H3Y1 C3Y H3Y3 109.5 . . ?
H3Y2 C3Y H3Y3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N26B 1.972(7) 6_656 ?
Co1 N14A 1.973(7) . ?
Co1 N20A 2.040(9) . ?
Co1 N2A 2.049(7) . ?
Co1 N32' 2.07(2) 6_656 ?
Co1 N32B 2.072(18) 6_656 ?
Co1 N7B 2.104(6) 6_656 ?
Co2 N26A 1.936(7) . ?
Co2 N14B 1.941(7) . ?
Co2 N20B 2.009(7) . ?
Co2 N7A 2.025(7) . ?
Co2 N32A 2.030(9) . ?
Co2 N2B 2.063(6) . ?
C1A O11A 1.302(10) . ?
C1A N2A 1.316(10) . ?
C1A C9A 1.450(12) . ?
N2A C3A 1.398(10) . ?
C3A C4A 1.340(11) . ?
C3A C13A 1.456(11) . ?
C4A C10A 1.430(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.348(11) . ?
C5A C10A 1.403(11) . ?
C5A H5A 0.9500 . ?
C6A N7A 1.390(9) . ?
C6A C25A 1.466(11) . ?
N7A C8A 1.322(10) . ?
C8A O12A 1.287(10) . ?
C8A C9A 1.414(12) . ?
C9A C10A 1.392(11) . ?
C13A N14A 1.330(10) . ?
C13A C18A 1.360(11) . ?
N14A C15A 1.336(11) . ?
C15A C16A 1.376(12) . ?
C15A C19A 1.473(14) . ?
C16A C17A 1.359(13) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.379(12) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A N20A 1.350(12) . ?
C19A C24A 1.424(15) . ?
N20A C21A 1.382(13) . ?
C21A C22A 1.43(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.40(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.351(19) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A N26A 1.354(10) . ?
C25A C30A 1.385(11) . ?
N26A C27A 1.325(10) . ?
C27A C28A 1.405(12) . ?
C27A C31A 1.463(13) . ?
C28A C29A 1.347(13) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.397(13) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A N32A 1.363(13) . ?
C31A C36A 1.370(14) . ?
N32A C33A 1.337(12) . ?
C33A C34A 1.34(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.33(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.48(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C1B O11B 1.277(9) . ?
C1B N2B 1.347(9) . ?
C1B C9B 1.428(10) . ?
N2B C3B 1.394(10) . ?
C3B C4B 1.355(11) . ?
C3B C13B 1.462(11) . ?
C4B C10B 1.412(10) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.369(10) . ?
C5B C10B 1.414(10) . ?
C5B H5BA 0.9500 . ?
C6B N7B 1.369(10) . ?
C6B C25B 1.468(10) . ?
N7B C8B 1.339(9) . ?
N7B Co1 2.104(6) 6_656 ?
C8B O12B 1.289(9) . ?
C8B C9B 1.429(10) . ?
C9B C10B 1.413(10) . ?
C13B N14B 1.329(9) . ?
C13B C18B 1.394(11) . ?
N14B C15B 1.348(10) . ?
C15B C16B 1.381(12) . ?
C15B C19B 1.473(12) . ?
C16B C17B 1.408(13) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.384(12) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B N20B 1.368(11) . ?
C19B C24B 1.380(12) . ?
N20B C21B 1.344(11) . ?
C21B C22B 1.343(16) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.345(19) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.418(18) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B N26B 1.336(10) . ?
C25B C30B 1.383(12) . ?
N26B C27B 1.334(10) . ?
N26B Co1 1.972(7) 6_656 ?
C27B C28B 1.389(12) . ?
C27B C31B 1.433(13) . ?
C27B C31' 1.438(13) . ?
C28B C29B 1.382(14) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.347(12) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C36B 1.380(8) . ?
C31B N32B 1.381(11) . ?
N32B C33B 1.380(11) . ?
N32B Co1 2.072(18) 6_656 ?
C33B C34B 1.379(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.380(8) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.379(8) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C31' C36' 1.381(8) . ?
C31' N32' 1.382(11) . ?
N32' C33' 1.380(11) . ?
N32' Co1 2.07(2) 6_656 ?
C33' C34' 1.379(8) . ?
C33' H33' 0.9500 . ?
C34' C35' 1.378(9) . ?
C34' H34' 0.9500 . ?
C35' C36' 1.379(8) . ?
C35' H35' 0.9500 . ?
C36' H36' 0.9500 . ?
P1A F5A 1.568(6) . ?
P1A F1A 1.580(6) . ?
P1A F3A 1.583(6) . ?
P1A F4A 1.583(6) . ?
P1A F6A 1.593(6) . ?
P1A F2A 1.595(6) . ?
P1B F6B 1.559(10) . ?
P1B F4B 1.571(9) . ?
P1B F1B 1.571(9) . ?
P1B F3B 1.578(8) . ?
P1B F2B 1.587(8) . ?
P1B F5B 1.593(9) . ?
P1C F2C 1.576(4) . ?
P1C F4C 1.578(4) . ?
P1C F1C 1.578(3) . ?
P1C F6C 1.580(4) . ?
P1C F3C 1.583(4) . ?
P1C F5C 1.583(4) . ?
P1C' F2C' 1.577(4) . ?
P1C' F6C' 1.578(4) . ?
P1C' F3C' 1.580(4) . ?
P1C' F4C' 1.580(4) . ?
P1C' F1C' 1.580(4) . ?
P1C' F5C' 1.581(4) . ?
C1S C1S 1.34(2) 6_656 ?
C1S C2S 1.384(15) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.328(15) . ?
C2S H2S 0.9500 . ?
C3S C3S 1.36(2) 6_656 ?
C3S H3S 0.9500 . ?
C1T C6T 1.337(15) . ?
C1T C2T 1.344(15) . ?
C1T H1T 0.9500 . ?
C2T C3T 1.351(17) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.309(16) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.340(17) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.375(17) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C1U C6U 1.397(5) . ?
C1U C2U 1.399(5) . ?
C1U H1U 0.9500 . ?
C2U C3U 1.397(5) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.398(5) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.395(5) . ?
C4U H4U 0.9500 . ?
C5U C6U 1.401(5) . ?
C5U H5U 0.9500 . ?
C6U H6U 0.9500 . ?
O1V C1V 1.158(12) . ?
C1V C3V 1.482(8) . ?
C1V C2V 1.484(9) . ?
C2V H2VA 0.9800 . ?
C2V H2VB 0.9800 . ?
C2V H2VC 0.9800 . ?
C3V H3VA 0.9800 . ?
C3V H3VB 0.9800 . ?
C3V H3VC 0.9800 . ?
O1W C1W 1.158(12) . ?
C1W C2W 1.482(9) . ?
C1W C3W 1.482(9) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
C3W H3W1 0.9800 . ?
C3W H3W2 0.9800 . ?
C3W H3W3 0.9800 . ?
C1W' C6W' 1.397(5) . ?
C1W' C2W' 1.400(5) . ?
C1W' H3W3 1.2546 . ?
C1W' H1W' 0.9500 . ?
C2W' C3W' 1.399(5) . ?
C2W' H3W1 1.0881 . ?
C2W' H3W3 1.2031 . ?
C2W' H2W' 0.9500 . ?
C3W' C4W' 1.399(5) . ?
C3W' H3W1 1.4896 . ?
C3W' H3W' 0.9500 . ?
C4W' C5W' 1.400(5) . ?
C4W' H4W' 0.9500 . ?
C5W' C6W' 1.398(5) . ?
C5W' H2W1 1.0329 . ?
C5W' H2W3 1.1580 . ?
C5W' H5W' 0.9500 . ?
C6W' H2W1 1.5270 . ?
C6W' H2W2 0.8624 . ?
C6W' H2W3 1.1595 . ?
C6W' H6W' 0.9500 . ?
O1X C1X 1.159(12) . ?
C1X C2X 1.484(9) . ?
C1X C3X 1.484(9) . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
C3X H3X1 0.9800 . ?
C3X H3X2 0.9800 . ?
C3X H3X3 0.9800 . ?
O1Y C1Y 1.156(12) . ?
C1Y C3Y 1.483(9) . ?
C1Y C2Y 1.483(9) . ?
C2Y H2Y1 0.9800 . ?
C2Y H2Y2 0.9800 . ?
C2Y H2Y3 0.9800 . ?
C3Y H3Y1 0.9800 . ?
C3Y H3Y2 0.9800 . ?
C3Y H3Y3 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11A C1A N2A C3A -179.3(9) . . . . ?
C9A C1A N2A C3A 2.4(13) . . . . ?
O11A C1A N2A Co1 -0.7(14) . . . . ?
C9A C1A N2A Co1 -179.0(6) . . . . ?
N26B Co1 N2A C1A 3.5(8) 6_656 . . . ?
N14A Co1 N2A C1A -175.8(8) . . . . ?
N20A Co1 N2A C1A -177.5(8) . . . . ?
N32' Co1 N2A C1A -74.7(10) 6_656 . . . ?
N32B Co1 N2A C1A -75.5(9) 6_656 . . . ?
N7B Co1 N2A C1A 81.8(8) 6_656 . . . ?
N26B Co1 N2A C3A -177.8(5) 6_656 . . . ?
N14A Co1 N2A C3A 2.8(5) . . . . ?
N20A Co1 N2A C3A 1.2(11) . . . . ?
N32' Co1 N2A C3A 103.9(8) 6_656 . . . ?
N32B Co1 N2A C3A 103.2(7) 6_656 . . . ?
N7B Co1 N2A C3A -99.5(6) 6_656 . . . ?
C1A N2A C3A C4A -1.6(12) . . . . ?
Co1 N2A C3A C4A 179.7(6) . . . . ?
C1A N2A C3A C13A 179.4(8) . . . . ?
Co1 N2A C3A C13A 0.6(8) . . . . ?
N2A C3A C4A C10A -0.3(12) . . . . ?
C13A C3A C4A C10A 178.6(7) . . . . ?
C10A C5A C6A N7A -0.5(12) . . . . ?
C10A C5A C6A C25A -179.4(7) . . . . ?
C5A C6A N7A C8A 0.4(12) . . . . ?
C25A C6A N7A C8A 179.4(7) . . . . ?
C5A C6A N7A Co2 179.7(6) . . . . ?
C25A C6A N7A Co2 -1.3(8) . . . . ?
N26A Co2 N7A C8A 177.1(8) . . . . ?
N14B Co2 N7A C8A -3.9(8) . . . . ?
N20B Co2 N7A C8A 76.2(8) . . . . ?
N32A Co2 N7A C8A 169.5(8) . . . . ?
N2B Co2 N7A C8A -83.1(7) . . . . ?
N26A Co2 N7A C6A -2.1(5) . . . . ?
N14B Co2 N7A C6A 176.9(5) . . . . ?
N20B Co2 N7A C6A -103.0(6) . . . . ?
N32A Co2 N7A C6A -9.7(11) . . . . ?
N2B Co2 N7A C6A 97.7(5) . . . . ?
C6A N7A C8A O12A 178.8(8) . . . . ?
Co2 N7A C8A O12A -0.3(13) . . . . ?
C6A N7A C8A C9A 0.6(13) . . . . ?
Co2 N7A C8A C9A -178.6(6) . . . . ?
O12A C8A C9A C10A -179.7(9) . . . . ?
N7A C8A C9A C10A -1.5(14) . . . . ?
O12A C8A C9A C1A 0.8(14) . . . . ?
N7A C8A C9A C1A 179.0(8) . . . . ?
O11A C1A C9A C10A -179.6(9) . . . . ?
N2A C1A C9A C10A -1.4(14) . . . . ?
O11A C1A C9A C8A -0.1(15) . . . . ?
N2A C1A C9A C8A 178.2(9) . . . . ?
C8A C9A C10A C5A 1.3(12) . . . . ?
C1A C9A C10A C5A -179.1(8) . . . . ?
C8A C9A C10A C4A 180.0(8) . . . . ?
C1A C9A C10A C4A -0.5(12) . . . . ?
C6A C5A C10A C9A -0.3(11) . . . . ?
C6A C5A C10A C4A -178.8(7) . . . . ?
C3A C4A C10A C9A 1.3(11) . . . . ?
C3A C4A C10A C5A 179.8(7) . . . . ?
C4A C3A C13A N14A 175.4(7) . . . . ?
N2A C3A C13A N14A -5.6(10) . . . . ?
C4A C3A C13A C18A -7.1(13) . . . . ?
N2A C3A C13A C18A 172.0(8) . . . . ?
C18A C13A N14A C15A 1.4(12) . . . . ?
C3A C13A N14A C15A 179.1(7) . . . . ?
C18A C13A N14A Co1 -169.2(6) . . . . ?
C3A C13A N14A Co1 8.5(9) . . . . ?
N26B Co1 N14A C13A -174(38) 6_656 . . . ?
N20A Co1 N14A C13A 172.9(6) . . . . ?
N2A Co1 N14A C13A -6.5(6) . . . . ?
N32' Co1 N14A C13A -91.2(8) 6_656 . . . ?
N32B Co1 N14A C13A -105.0(7) 6_656 . . . ?
N7B Co1 N14A C13A 82.1(6) 6_656 . . . ?
N26B Co1 N14A C15A 15(6) 6_656 . . . ?
N20A Co1 N14A C15A 2.1(6) . . . . ?
N2A Co1 N14A C15A -177.3(6) . . . . ?
N32' Co1 N14A C15A 98.0(8) 6_656 . . . ?
N32B Co1 N14A C15A 84.3(8) 6_656 . . . ?
N7B Co1 N14A C15A -88.6(6) 6_656 . . . ?
C13A N14A C15A C16A -1.0(13) . . . . ?
Co1 N14A C15A C16A 169.7(7) . . . . ?
C13A N14A C15A C19A -176.2(8) . . . . ?
Co1 N14A C15A C19A -5.5(10) . . . . ?
N14A C15A C16A C17A 1.2(14) . . . . ?
C19A C15A C16A C17A 175.7(9) . . . . ?
C15A C16A C17A C18A -1.7(14) . . . . ?
N14A C13A C18A C17A -1.9(13) . . . . ?
C3A C13A C18A C17A -179.2(8) . . . . ?
C16A C17A C18A C13A 2.0(14) . . . . ?
N14A C15A C19A N20A 7.1(12) . . . . ?
C16A C15A C19A N20A -167.8(9) . . . . ?
N14A C15A C19A C24A -174.2(11) . . . . ?
C16A C15A C19A C24A 10.9(17) . . . . ?
C24A C19A N20A C21A -2.4(16) . . . . ?
C15A C19A N20A C21A 176.3(9) . . . . ?
C24A C19A N20A Co1 175.8(10) . . . . ?
C15A C19A N20A Co1 -5.5(11) . . . . ?
N26B Co1 N20A C19A -177.2(7) 6_656 . . . ?
N14A Co1 N20A C19A 2.1(7) . . . . ?
N2A Co1 N20A C19A 3.7(12) . . . . ?
N32' Co1 N20A C19A -96.9(9) 6_656 . . . ?
N32B Co1 N20A C19A -101.3(8) 6_656 . . . ?
N7B Co1 N20A C19A 104.1(7) 6_656 . . . ?
N26B Co1 N20A C21A 0.7(9) 6_656 . . . ?
N14A Co1 N20A C21A -179.9(9) . . . . ?
N2A Co1 N20A C21A -178.3(8) . . . . ?
N32' Co1 N20A C21A 81.1(11) 6_656 . . . ?
N32B Co1 N20A C21A 76.7(10) 6_656 . . . ?
N7B Co1 N20A C21A -77.9(9) 6_656 . . . ?
C19A N20A C21A C22A 0.9(17) . . . . ?
Co1 N20A C21A C22A -177.0(10) . . . . ?
N20A C21A C22A C23A 3(2) . . . . ?
C21A C22A C23A C24A -5(3) . . . . ?
C22A C23A C24A C19A 4(3) . . . . ?
N20A C19A C24A C23A 0(2) . . . . ?
C15A C19A C24A C23A -178.5(14) . . . . ?
C5A C6A C25A N26A -175.2(7) . . . . ?
N7A C6A C25A N26A 5.8(9) . . . . ?
C5A C6A C25A C30A 6.6(12) . . . . ?
N7A C6A C25A C30A -172.3(7) . . . . ?
C30A C25A N26A C27A -0.6(11) . . . . ?
C6A C25A N26A C27A -178.9(6) . . . . ?
C30A C25A N26A Co2 170.2(6) . . . . ?
C6A C25A N26A Co2 -8.1(8) . . . . ?
N14B Co2 N26A C27A 13(5) . . . . ?
N20B Co2 N26A C27A -94.0(6) . . . . ?
N7A Co2 N26A C27A 176.8(6) . . . . ?
N32A Co2 N26A C27A -5.9(5) . . . . ?
N2B Co2 N26A C27A 86.7(6) . . . . ?
N14B Co2 N26A C25A -158(4) . . . . ?
N20B Co2 N26A C25A 94.9(6) . . . . ?
N7A Co2 N26A C25A 5.8(5) . . . . ?
N32A Co2 N26A C25A -177.0(6) . . . . ?
N2B Co2 N26A C25A -84.3(6) . . . . ?
C25A N26A C27A C28A -0.1(11) . . . . ?
Co2 N26A C27A C28A -170.8(6) . . . . ?
C25A N26A C27A C31A 178.8(7) . . . . ?
Co2 N26A C27A C31A 8.0(9) . . . . ?
N26A C27A C28A C29A 2.0(12) . . . . ?
C31A C27A C28A C29A -176.7(8) . . . . ?
C27A C28A C29A C30A -3.3(13) . . . . ?
N26A C25A C30A C29A -0.7(11) . . . . ?
C6A C25A C30A C29A 177.3(7) . . . . ?
C28A C29A C30A C25A 2.6(13) . . . . ?
N26A C27A C31A N32A -5.6(10) . . . . ?
C28A C27A C31A N32A 173.2(8) . . . . ?
N26A C27A C31A C36A 172.0(8) . . . . ?
C28A C27A C31A C36A -9.2(13) . . . . ?
C36A C31A N32A C33A -2.3(13) . . . . ?
C27A C31A N32A C33A 175.4(8) . . . . ?
C36A C31A N32A Co2 -176.7(6) . . . . ?
C27A C31A N32A Co2 1.0(9) . . . . ?
N26A Co2 N32A C33A -171.8(8) . . . . ?
N14B Co2 N32A C33A 9.4(8) . . . . ?
N20B Co2 N32A C33A -70.7(8) . . . . ?
N7A Co2 N32A C33A -164.2(8) . . . . ?
N2B Co2 N32A C33A 88.9(8) . . . . ?
N26A Co2 N32A C31A 2.4(6) . . . . ?
N14B Co2 N32A C31A -176.5(6) . . . . ?
N20B Co2 N32A C31A 103.5(6) . . . . ?
N7A Co2 N32A C31A 10.0(12) . . . . ?
N2B Co2 N32A C31A -97.0(6) . . . . ?
C31A N32A C33A C34A 2.6(16) . . . . ?
Co2 N32A C33A C34A 176.4(10) . . . . ?
N32A C33A C34A C35A -1(2) . . . . ?
C33A C34A C35A C36A -1(2) . . . . ?
N32A C31A C36A C35A 0.6(13) . . . . ?
C27A C31A C36A C35A -176.8(9) . . . . ?
C34A C35A C36A C31A 0.9(19) . . . . ?
O11B C1B N2B C3B -178.9(8) . . . . ?
C9B C1B N2B C3B 1.7(12) . . . . ?
O11B C1B N2B Co2 -6.1(12) . . . . ?
C9B C1B N2B Co2 174.5(6) . . . . ?
N26A Co2 N2B C1B 5.5(7) . . . . ?
N14B Co2 N2B C1B -178.0(7) . . . . ?
N20B Co2 N2B C1B -172.5(7) . . . . ?
N7A Co2 N2B C1B -74.6(7) . . . . ?
N32A Co2 N2B C1B 85.5(7) . . . . ?
N26A Co2 N2B C3B 178.6(6) . . . . ?
N14B Co2 N2B C3B -4.9(5) . . . . ?
N20B Co2 N2B C3B 0.6(11) . . . . ?
N7A Co2 N2B C3B 98.5(6) . . . . ?
N32A Co2 N2B C3B -101.4(6) . . . . ?
C1B N2B C3B C4B 0.2(12) . . . . ?
Co2 N2B C3B C4B -173.6(7) . . . . ?
C1B N2B C3B C13B -179.0(7) . . . . ?
Co2 N2B C3B C13B 7.2(9) . . . . ?
N2B C3B C4B C10B -2.0(13) . . . . ?
C13B C3B C4B C10B 177.0(8) . . . . ?
C10B C5B C6B N7B 2.3(13) . . . . ?
C10B C5B C6B C25B -180.0(8) . . . . ?
C5B C6B N7B C8B -2.0(13) . . . . ?
C25B C6B N7B C8B -180.0(7) . . . . ?
C5B C6B N7B Co1 173.1(7) . . . 6_656 ?
C25B C6B N7B Co1 -4.9(9) . . . 6_656 ?
C6B N7B C8B O12B -177.6(8) . . . . ?
Co1 N7B C8B O12B 8.0(11) 6_656 . . . ?
C6B N7B C8B C9B -0.7(12) . . . . ?
Co1 N7B C8B C9B -175.1(6) 6_656 . . . ?
O11B C1B C9B C10B 178.9(8) . . . . ?
N2B C1B C9B C10B -1.7(12) . . . . ?
O11B C1B C9B C8B -0.1(12) . . . . ?
N2B C1B C9B C8B 179.3(8) . . . . ?
O12B C8B C9B C10B 180.0(8) . . . . ?
N7B C8B C9B C10B 3.1(12) . . . . ?
O12B C8B C9B C1B -1.0(12) . . . . ?
N7B C8B C9B C1B -177.9(7) . . . . ?
C3B C4B C10B C9B 2.0(12) . . . . ?
C3B C4B C10B C5B -176.3(8) . . . . ?
C1B C9B C10B C4B -0.2(11) . . . . ?
C8B C9B C10B C4B 178.8(7) . . . . ?
C1B C9B C10B C5B 178.2(7) . . . . ?
C8B C9B C10B C5B -2.8(11) . . . . ?
C6B C5B C10B C4B 178.5(8) . . . . ?
C6B C5B C10B C9B 0.2(12) . . . . ?
C4B C3B C13B N14B 174.8(8) . . . . ?
N2B C3B C13B N14B -6.1(10) . . . . ?
C4B C3B C13B C18B -6.6(14) . . . . ?
N2B C3B C13B C18B 172.5(8) . . . . ?
C18B C13B N14B C15B 4.8(13) . . . . ?
C3B C13B N14B C15B -176.5(7) . . . . ?
C18B C13B N14B Co2 -176.7(7) . . . . ?
C3B C13B N14B Co2 2.0(10) . . . . ?
N26A Co2 N14B C13B 76(4) . . . . ?
N20B Co2 N14B C13B -176.4(7) . . . . ?
N7A Co2 N14B C13B -87.7(6) . . . . ?
N32A Co2 N14B C13B 94.7(6) . . . . ?
N2B Co2 N14B C13B 1.6(6) . . . . ?
N26A Co2 N14B C15B -105(4) . . . . ?
N20B Co2 N14B C15B 2.1(6) . . . . ?
N7A Co2 N14B C15B 90.9(6) . . . . ?
N32A Co2 N14B C15B -86.8(6) . . . . ?
N2B Co2 N14B C15B -179.9(6) . . . . ?
C13B N14B C15B C16B -4.1(13) . . . . ?
Co2 N14B C15B C16B 177.4(7) . . . . ?
C13B N14B C15B C19B 174.3(7) . . . . ?
Co2 N14B C15B C19B -4.2(9) . . . . ?
N14B C15B C16B C17B 0.5(15) . . . . ?
C19B C15B C16B C17B -177.8(9) . . . . ?
C15B C16B C17B C18B 2.3(16) . . . . ?
C16B C17B C18B C13B -1.7(15) . . . . ?
N14B C13B C18B C17B -1.9(14) . . . . ?
C3B C13B C18B C17B 179.6(9) . . . . ?
N14B C15B C19B N20B 4.5(11) . . . . ?
C16B C15B C19B N20B -177.1(9) . . . . ?
N14B C15B C19B C24B -173.9(9) . . . . ?
C16B C15B C19B C24B 4.5(15) . . . . ?
C24B C19B N20B C21B 1.3(13) . . . . ?
C15B C19B N20B C21B -177.1(7) . . . . ?
C24B C19B N20B Co2 175.5(7) . . . . ?
C15B C19B N20B Co2 -2.8(9) . . . . ?
N26A Co2 N20B C21B -9.3(8) . . . . ?
N14B Co2 N20B C21B 174.1(8) . . . . ?
N7A Co2 N20B C21B 70.6(7) . . . . ?
N32A Co2 N20B C21B -88.6(8) . . . . ?
N2B Co2 N20B C21B 168.6(7) . . . . ?
N26A Co2 N20B C19B 177.1(6) . . . . ?
N14B Co2 N20B C19B 0.6(6) . . . . ?
N7A Co2 N20B C19B -103.0(6) . . . . ?
N32A Co2 N20B C19B 97.8(7) . . . . ?
N2B Co2 N20B C19B -4.9(12) . . . . ?
C19B N20B C21B C22B -1.9(14) . . . . ?
Co2 N20B C21B C22B -175.4(8) . . . . ?
N20B C21B C22B C23B 2.8(19) . . . . ?
C21B C22B C23B C24B -3(2) . . . . ?
N20B C19B C24B C23B -1.4(15) . . . . ?
C15B C19B C24B C23B 176.8(9) . . . . ?
C22B C23B C24B C19B 2.1(18) . . . . ?
N7B C6B C25B N26B 3.1(11) . . . . ?
C5B C6B C25B N26B -174.9(8) . . . . ?
N7B C6B C25B C30B -175.7(9) . . . . ?
C5B C6B C25B C30B 6.4(15) . . . . ?
C30B C25B N26B C27B -3.1(13) . . . . ?
C6B C25B N26B C27B 178.0(7) . . . . ?
C30B C25B N26B Co1 179.3(7) . . . 6_656 ?
C6B C25B N26B Co1 0.4(10) . . . 6_656 ?
C25B N26B C27B C28B 3.2(13) . . . . ?
Co1 N26B C27B C28B -179.1(7) 6_656 . . . ?
C25B N26B C27B C31B 173.6(11) . . . . ?
Co1 N26B C27B C31B -8.8(13) 6_656 . . . ?
C25B N26B C27B C31' -167.0(12) . . . . ?
Co1 N26B C27B C31' 10.6(14) 6_656 . . . ?
N26B C27B C28B C29B -2.2(15) . . . . ?
C31B C27B C28B C29B -172.1(12) . . . . ?
C31' C27B C28B C29B 166.8(15) . . . . ?
C27B C28B C29B C30B 1.1(17) . . . . ?
C28B C29B C30B C25B -1.0(18) . . . . ?
N26B C25B C30B C29B 1.9(16) . . . . ?
C6B C25B C30B C29B -179.3(10) . . . . ?
N26B C27B C31B C36B -172.7(9) . . . . ?
C28B C27B C31B C36B -2.6(18) . . . . ?
C31' C27B C31B C36B 106(5) . . . . ?
N26B C27B C31B N32B 6.2(13) . . . . ?
C28B C27B C31B N32B 176.4(9) . . . . ?
C31' C27B C31B N32B -75(5) . . . . ?
C36B C31B N32B C33B -0.1(4) . . . . ?
C27B C31B N32B C33B -179.1(13) . . . . ?
C36B C31B N32B Co1 177.7(11) . . . 6_656 ?
C27B C31B N32B Co1 -1.3(10) . . . 6_656 ?
C31B N32B C33B C34B 0.1(4) . . . . ?
Co1 N32B C33B C34B -177.4(12) 6_656 . . . ?
N32B C33B C34B C35B -0.3(7) . . . . ?
C33B C34B C35B C36B 0.5(10) . . . . ?
C34B C35B C36B C31B -0.5(10) . . . . ?
N32B C31B C36B C35B 0.2(7) . . . . ?
C27B C31B C36B C35B 179.1(16) . . . . ?
N26B C27B C31' C36' 170.5(12) . . . . ?
C28B C27B C31' C36' 1(2) . . . . ?
C31B C27B C31' C36' -83(5) . . . . ?
N26B C27B C31' N32' -7.5(16) . . . . ?
C28B C27B C31' N32' -176.9(10) . . . . ?
C31B C27B C31' N32' 99(5) . . . . ?
C36' C31' N32' C33' 0.0(4) . . . . ?
C27B C31' N32' C33' 178.3(18) . . . . ?
C36' C31' N32' Co1 -177.1(13) . . . 6_656 ?
C27B C31' N32' Co1 1.2(13) . . . 6_656 ?
C31' N32' C33' C34' 0.2(4) . . . . ?
Co1 N32' C33' C34' 177.1(14) 6_656 . . . ?
N32' C33' C34' C35' -0.5(9) . . . . ?
C33' C34' C35' C36' 0.5(11) . . . . ?
C34' C35' C36' C31' -0.2(11) . . . . ?
N32' C31' C36' C35' -0.1(9) . . . . ?
C27B C31' C36' C35' -178(2) . . . . ?
C1S C1S C2S C3S 1(2) 6_656 . . . ?
C1S C2S C3S C3S 2(2) . . . 6_656 ?
C6T C1T C2T C3T -3.3(19) . . . . ?
C1T C2T C3T C4T 4(2) . . . . ?
C2T C3T C4T C5T -4(2) . . . . ?
C3T C4T C5T C6T 3.6(19) . . . . ?
C2T C1T C6T C5T 3.1(16) . . . . ?
C4T C5T C6T C1T -3.4(18) . . . . ?
C6U C1U C2U C3U -0.1(3) . . . . ?
C1U C2U C3U C4U -0.1(3) . . . . ?
C2U C3U C4U C5U 0.1(8) . . . . ?
C3U C4U C5U C6U 0.0(10) . . . . ?
C2U C1U C6U C5U 0.2(7) . . . . ?
C4U C5U C6U C1U -0.2(10) . . . . ?
C6W' C1W' C2W' C3W' -0.1(3) . . . . ?
C1W' C2W' C3W' C4W' 0.1(3) . . . . ?
C2W' C3W' C4W' C5W' -0.3(8) . . . . ?
C3W' C4W' C5W' C6W' 0.5(10) . . . . ?
C2W' C1W' C6W' C5W' 0.3(8) . . . . ?
C4W' C5W' C6W' C1W' -0.4(10) . . . . ?
