#------------------------------------------------------------------------------
#$Date: 2015-06-05 05:06:49 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138112 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342918.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_4342918
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Troyanov, Sergey I.'
'Ustimenko, Kseniya A.'
'Nakano, Yoshiaki'
'Shestakov, Alexander F.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Formation of {Co(dppe)}2{μ2-η(2):η(2)-η(2):η(2)-[(C60)2]} Dimers
 Bonded by Single C-C Bonds and Bridging η(2)-Coordinated Cobalt Atoms.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4597
_journal_page_last               4599
_journal_paper_doi               10.1021/acs.inorgchem.5b00637
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C172 H48 Co2 P4), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C190 H60 Cl6 Co2 P4'
_chemical_formula_weight         2796.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.756(5)
_cell_angle_beta                 93.345(9)
_cell_angle_gamma                102.701(8)
_cell_formula_units_Z            2
_cell_length_a                   17.145(1)
_cell_length_b                   17.552(1)
_cell_length_c                   19.776(1)
_cell_measurement_reflns_used    38000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     5693.2(6)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXD
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.81036
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_laue_measured_fraction_full 0.904
_diffrn_reflns_laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            104876
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        28.800
_diffrn_reflns_theta_max         34.793
_diffrn_reflns_theta_min         1.395
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2307
_refine_ls_number_reflns         27263
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+19.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24261
_reflns_number_total             27263
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00637_si_002.cif
_cod_data_source_block           CODPPE
_cod_depositor_comments          'Adding full bibliography for 4342918.cif.'
_cod_database_code               4342918
_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   0.978
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.85035(2) 0.37865(3) -0.09635(2) 0.02499(10) Uani 1 1 d . . . . .
Co1A Co 0.51237(2) 0.82664(3) 0.52967(2) 0.02817(11) Uani 1 1 d . . . . .
P1 P 0.80183(5) 0.24728(5) -0.14496(5) 0.02846(17) Uani 1 1 d . . . . .
P2 P 0.74526(5) 0.40257(6) -0.15826(5) 0.03140(19) Uani 1 1 d . . . . .
P1A P 0.43521(5) 0.70003(6) 0.50493(5) 0.03183(19) Uani 1 1 d . . . . .
P2A P 0.58509(5) 0.77867(6) 0.60508(5) 0.03287(19) Uani 1 1 d . . . . .
Cl1 Cl 0.99936(9) 0.68727(9) 0.55707(9) 0.0722(4) Uani 1 1 d . . . . .
Cl2 Cl 0.98145(9) 0.81000(11) 0.46113(7) 0.0718(4) Uani 1 1 d . . . . .
Cl3 Cl 1.02673(10) 0.88423(11) 0.85902(8) 0.0797(4) Uani 1 1 d . . . . .
Cl4 Cl 0.92156(10) 1.00438(10) 0.91064(12) 0.0939(6) Uani 1 1 d . . . . .
Cl5 Cl 0.44821(10) 0.35917(9) 0.18012(8) 0.0762(4) Uani 1 1 d . . . . .
Cl6 Cl 0.32774(10) 0.31818(12) 0.04408(9) 0.0819(5) Uani 1 1 d . . . . .
C1 C 0.94227(18) 0.51513(19) 0.01360(17) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.92564(19) 0.5899(2) 0.05198(18) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.84203(19) 0.5874(2) 0.04718(18) 0.0304(7) Uani 1 1 d . . . . .
C4 C 0.80031(19) 0.5084(2) 0.01604(18) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.85681(19) 0.4594(2) -0.00453(18) 0.0303(7) Uani 1 1 d . . . . .
C6 C 0.83980(19) 0.3791(2) 0.00875(18) 0.0306(7) Uani 1 1 d . . . . .
C7 C 0.9009(2) 0.3536(2) 0.05016(18) 0.0303(6) Uani 1 1 d . . . . .
C8 C 0.97842(19) 0.4028(2) 0.07241(18) 0.0302(7) Uani 1 1 d . . . . .
C9 C 1.00840(18) 0.4814(2) 0.05078(17) 0.0280(6) Uani 1 1 d . . . . .
C10 C 1.05555(18) 0.5337(2) 0.11778(19) 0.0317(7) Uani 1 1 d . . . . .
C11 C 1.04297(18) 0.6111(2) 0.14267(19) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.97565(18) 0.6378(2) 0.11053(18) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.9405(2) 0.6826(2) 0.1619(2) 0.0331(7) Uani 1 1 d . . . . .
C14 C 0.8588(2) 0.6829(2) 0.1553(2) 0.0358(8) Uani 1 1 d . . . . .
C15 C 0.8092(2) 0.6352(2) 0.0971(2) 0.0350(8) Uani 1 1 d . . . . .
C16 C 0.7309(2) 0.6014(2) 0.1188(2) 0.0374(8) Uani 1 1 d . . . . .
C17 C 0.69107(19) 0.5238(2) 0.0899(2) 0.0355(7) Uani 1 1 d . . . . .
C18 C 0.72450(19) 0.4763(2) 0.03800(18) 0.0327(7) Uani 1 1 d . . . . .
C19 C 0.7076(2) 0.3953(2) 0.0492(2) 0.0349(7) Uani 1 1 d . . . . .
C20 C 0.7638(2) 0.3498(2) 0.03812(19) 0.0332(7) Uani 1 1 d . . . . .
C21 C 0.7787(2) 0.3012(2) 0.0865(2) 0.0339(7) Uani 1 1 d . . . . .
C22 C 0.8625(2) 0.3036(2) 0.0944(2) 0.0338(7) Uani 1 1 d . . . . .
C23 C 0.9005(2) 0.3010(2) 0.1581(2) 0.0376(8) Uani 1 1 d . . . . .
C24 C 0.9776(2) 0.3507(2) 0.1810(2) 0.0374(8) Uani 1 1 d . . . . .
C25 C 1.0146(2) 0.4021(2) 0.13874(19) 0.0325(7) Uani 1 1 d . . . . .
C26 C 1.05751(19) 0.4817(2) 0.16713(19) 0.0314(7) Uani 1 1 d . . . . .
C27 C 1.0614(2) 0.5085(2) 0.2391(2) 0.0374(8) Uani 1 1 d . . . . .
C28 C 1.0527(2) 0.5886(2) 0.2638(2) 0.0373(8) Uani 1 1 d . . . . .
C29 C 1.0395(2) 0.6360(2) 0.21821(19) 0.0353(7) Uani 1 1 d . . . . .
C30 C 0.9799(2) 0.6820(2) 0.2274(2) 0.0364(8) Uani 1 1 d . . . . .
C31 C 0.9359(2) 0.6810(2) 0.2863(2) 0.0411(8) Uani 1 1 d . . . . .
C32 C 0.8525(2) 0.6799(2) 0.2791(2) 0.0410(8) Uani 1 1 d . . . . .
C33 C 0.8138(2) 0.6805(2) 0.2147(2) 0.0390(8) Uani 1 1 d . . . . .
C34 C 0.7355(2) 0.6309(2) 0.1923(2) 0.0397(9) Uani 1 1 d . . . . .
C35 C 0.6967(2) 0.5800(2) 0.2346(2) 0.0405(8) Uani 1 1 d . . . . .
C36 C 0.6546(2) 0.5004(2) 0.2054(2) 0.0365(8) Uani 1 1 d . . . . .
C37 C 0.65204(19) 0.4718(2) 0.1332(2) 0.0387(8) Uani 1 1 d . . . . .
C38 C 0.6616(2) 0.3922(2) 0.1091(2) 0.0373(8) Uani 1 1 d . . . . .
C39 C 0.6737(2) 0.3433(2) 0.1540(2) 0.0391(8) Uani 1 1 d . . . . .
C40 C 0.7329(2) 0.2965(2) 0.1448(2) 0.0376(8) Uani 1 1 d . . . . .
C41 C 0.7729(2) 0.2957(2) 0.2104(2) 0.0403(8) Uani 1 1 d . . . . .
C42 C 0.8545(2) 0.2974(2) 0.2173(2) 0.0406(9) Uani 1 1 d . . . . .
C43 C 0.9045(3) 0.3456(3) 0.2766(2) 0.0424(9) Uani 1 1 d . . . . .
C44 C 0.9818(2) 0.3792(2) 0.2540(2) 0.0402(8) Uani 1 1 d . . . . .
C45 C 1.0225(2) 0.4567(3) 0.2823(2) 0.0400(8) Uani 1 1 d . . . . .
C46 C 0.9887(2) 0.5047(3) 0.33441(19) 0.0414(9) Uani 1 1 d . . . . .
C47 C 1.0061(2) 0.5853(3) 0.3234(2) 0.0414(9) Uani 1 1 d . . . . .
C48 C 0.9509(2) 0.6319(3) 0.3345(2) 0.0421(8) Uani 1 1 d . . . . .
C49 C 0.8731(3) 0.5979(3) 0.3575(2) 0.0446(9) Uani 1 1 d . . . . .
C50 C 0.8134(2) 0.6293(3) 0.3226(2) 0.0413(8) Uani 1 1 d . . . . .
C51 C 0.7355(3) 0.5783(3) 0.2997(2) 0.0445(9) Uani 1 1 d . . . . .
C52 C 0.7194(2) 0.4986(3) 0.3128(2) 0.0427(9) Uani 1 1 d . . . . .
C53 C 0.6676(2) 0.4482(3) 0.2522(2) 0.0423(9) Uani 1 1 d . . . . .
C54 C 0.6775(2) 0.3733(2) 0.2295(2) 0.0426(9) Uani 1 1 d . . . . .
C55 C 0.7375(2) 0.3416(2) 0.2612(2) 0.0416(9) Uani 1 1 d . . . . .
C56 C 0.7875(2) 0.3907(3) 0.3201(2) 0.0439(9) Uani 1 1 d . . . . .
C57 C 0.8721(3) 0.3913(3) 0.3276(2) 0.0440(9) Uani 1 1 d . . . . .
C58 C 0.9139(3) 0.4720(3) 0.3572(2) 0.0448(9) Uani 1 1 d . . . . .
C59 C 0.8566(3) 0.5204(3) 0.3682(2) 0.0457(9) Uani 1 1 d . . . . .
C60 C 0.7761(3) 0.4682(3) 0.3445(2) 0.0440(9) Uani 1 1 d . . . . .
C61 C 0.71287(19) 0.2420(2) -0.20472(19) 0.0346(7) Uani 1 1 d . . . . .
H61A H 0.7077 0.1971 -0.2438 0.042 Uiso 1 1 calc R U . . .
H61B H 0.6638 0.2322 -0.1804 0.042 Uiso 1 1 calc R U . . .
C62 C 0.7207(2) 0.3201(3) -0.2322(2) 0.0394(8) Uani 1 1 d . . . . .
H62A H 0.6696 0.3203 -0.2582 0.047 Uiso 1 1 calc R U . . .
H62B H 0.7637 0.3255 -0.2637 0.047 Uiso 1 1 calc R U . . .
C63 C 0.7645(2) 0.1740(2) -0.09156(19) 0.0342(7) Uani 1 1 d . . . . .
C64 C 0.6883(3) 0.1229(3) -0.1050(2) 0.0526(11) Uani 1 1 d . . . . .
H64 H 0.6533 0.1258 -0.1431 0.063 Uiso 1 1 calc R U . . .
C65 C 0.6632(3) 0.0680(3) -0.0634(3) 0.0681(16) Uani 1 1 d . . . . .
H65 H 0.6107 0.0344 -0.0724 0.082 Uiso 1 1 calc R U . . .
C66 C 0.7144(3) 0.0618(3) -0.0087(2) 0.0579(12) Uani 1 1 d . . . . .
H66 H 0.6976 0.0232 0.0190 0.069 Uiso 1 1 calc R U . . .
C67 C 0.7896(3) 0.1119(3) 0.0052(2) 0.0480(10) Uani 1 1 d . . . . .
H67 H 0.8244 0.1087 0.0432 0.058 Uiso 1 1 calc R U . . .
C68 C 0.8146(2) 0.1672(2) -0.0363(2) 0.0390(8) Uani 1 1 d . . . . .
H68 H 0.8670 0.2010 -0.0266 0.047 Uiso 1 1 calc R U . . .
C69 C 0.86085(19) 0.1924(2) -0.20159(19) 0.0319(7) Uani 1 1 d . . . . .
C70 C 0.9195(2) 0.1596(2) -0.1751(2) 0.0390(8) Uani 1 1 d . . . . .
H70 H 0.9290 0.1644 -0.1266 0.047 Uiso 1 1 calc R U . . .
C71 C 0.9657(2) 0.1192(2) -0.2189(3) 0.0458(10) Uani 1 1 d . . . . .
H71 H 1.0053 0.0963 -0.2001 0.055 Uiso 1 1 calc R U . . .
C72 C 0.9526(2) 0.1132(3) -0.2892(3) 0.0499(11) Uani 1 1 d . . . . .
H72 H 0.9842 0.0870 -0.3186 0.060 Uiso 1 1 calc R U . . .
C73 C 0.8943(2) 0.1447(3) -0.3175(2) 0.0445(9) Uani 1 1 d . . . . .
H73 H 0.8851 0.1398 -0.3661 0.053 Uiso 1 1 calc R U . . .
C74 C 0.8488(2) 0.1841(2) -0.2735(2) 0.0382(8) Uani 1 1 d . . . . .
H74 H 0.8085 0.2058 -0.2928 0.046 Uiso 1 1 calc R U . . .
C75 C 0.64711(19) 0.3975(2) -0.12381(19) 0.0366(8) Uani 1 1 d . . . . .
C76 C 0.6018(3) 0.4526(4) -0.1316(3) 0.0605(14) Uani 1 1 d . . . . .
H76 H 0.6215 0.4950 -0.1549 0.073 Uiso 1 1 calc R U . . .
C77 C 0.5274(3) 0.4457(5) -0.1054(4) 0.089(2) Uani 1 1 d . . . . .
H77 H 0.4973 0.4843 -0.1098 0.107 Uiso 1 1 calc R U . . .
C78 C 0.4972(3) 0.3834(4) -0.0733(3) 0.0717(17) Uani 1 1 d . . . . .
H78 H 0.4455 0.3779 -0.0573 0.086 Uiso 1 1 calc R U . . .
C79 C 0.5413(2) 0.3299(3) -0.0645(2) 0.0469(10) Uani 1 1 d . . . . .
H79 H 0.5208 0.2878 -0.0411 0.056 Uiso 1 1 calc R U . . .
C80 C 0.6163(2) 0.3360(3) -0.0892(2) 0.0394(8) Uani 1 1 d . . . . .
H80 H 0.6467 0.2982 -0.0826 0.047 Uiso 1 1 calc R U . . .
C81 C 0.7583(2) 0.4914(2) -0.1963(2) 0.0400(8) Uani 1 1 d . . . . .
C82 C 0.7547(3) 0.4890(3) -0.2664(3) 0.0602(13) Uani 1 1 d . . . . .
H82 H 0.7412 0.4392 -0.2971 0.072 Uiso 1 1 calc R U . . .
C83 C 0.7705(4) 0.5587(4) -0.2926(3) 0.0780(18) Uani 1 1 d . . . . .
H83 H 0.7691 0.5560 -0.3411 0.094 Uiso 1 1 calc R U . . .
C84 C 0.7881(3) 0.6314(4) -0.2494(4) 0.0691(16) Uani 1 1 d . . . . .
H84 H 0.7971 0.6789 -0.2676 0.083 Uiso 1 1 calc R U . . .
C85 C 0.7925(3) 0.6347(3) -0.1791(3) 0.0608(13) Uani 1 1 d . . . . .
H85 H 0.8055 0.6847 -0.1486 0.073 Uiso 1 1 calc R U . . .
C86 C 0.7783(2) 0.5657(3) -0.1528(3) 0.0481(10) Uani 1 1 d . . . . .
H86 H 0.7820 0.5687 -0.1043 0.058 Uiso 1 1 calc R U . . .
C1A C 0.4406(3) 0.9654(3) 0.5104(2) 0.0258(9) Uani 0.669(3) 1 d . . P A -1
C2A C 0.3568(3) 0.9745(5) 0.4944(3) 0.0266(13) Uani 0.669(3) 1 d . . P A -1
C3A C 0.2989(3) 0.9080(3) 0.5076(2) 0.0265(9) Uani 0.669(3) 1 d . . P A -1
C4A C 0.3402(4) 0.8616(4) 0.5440(3) 0.0281(13) Uani 0.669(3) 1 d . . P A -1
C5A C 0.4264(3) 0.8922(3) 0.5492(3) 0.0271(9) Uani 0.669(3) 1 d . . P A -1
C6A C 0.4731(3) 0.8977(3) 0.6121(3) 0.0273(10) Uani 0.669(3) 1 d . . P A -1
C7A C 0.5233(3) 0.9753(4) 0.6486(3) 0.0312(13) Uani 0.669(3) 1 d . . P A -1
C8A C 0.5346(3) 1.0429(5) 0.6214(3) 0.0226(11) Uani 0.669(3) 1 d . . P A -1
C9A C 0.5037(3) 1.0431(3) 0.5481(2) 0.0264(9) Uani 0.669(3) 1 d . . P A -1
C10A C 0.4747(3) 1.1247(4) 0.5569(3) 0.0289(10) Uani 0.669(3) 1 d . . P A -1
C11A C 0.3961(3) 1.1230(3) 0.5265(2) 0.0279(10) Uani 0.669(3) 1 d . . P A -1
C12A C 0.3370(3) 1.0476(4) 0.4989(3) 0.0261(13) Uani 0.669(3) 1 d . . P A -1
C13A C 0.2579(3) 1.0554(3) 0.5151(2) 0.0282(10) Uani 0.669(3) 1 d . . P A -1
C14A C 0.1998(3) 0.9892(4) 0.5246(3) 0.0291(11) Uani 0.669(3) 1 d . . P A -1
C15A C 0.2210(3) 0.9147(4) 0.5201(3) 0.0295(12) Uani 0.669(3) 1 d . . P A -1
C16A C 0.1820(3) 0.8747(4) 0.5726(3) 0.0318(11) Uani 0.669(3) 1 d . . P A -1
C17A C 0.2227(3) 0.8310(3) 0.6085(3) 0.0320(11) Uani 0.669(3) 1 d . . P A -1
C18A C 0.3032(4) 0.8243(4) 0.5929(3) 0.0295(12) Uani 0.669(3) 1 d . . P A -1
C19A C 0.3497(3) 0.8254(3) 0.6572(3) 0.0294(10) Uani 0.669(3) 1 d . . P A -1
C20A C 0.4292(3) 0.8637(3) 0.6685(3) 0.0279(10) Uani 0.669(3) 1 d . . P A -1
C21A C 0.4625(3) 0.9117(4) 0.7334(3) 0.0282(12) Uani 0.669(3) 1 d . . P A -1
C22A C 0.5199(3) 0.9809(3) 0.7221(3) 0.0299(10) Uani 0.669(3) 1 d . . P A -1
C23A C 0.5275(4) 1.0535(4) 0.7644(3) 0.0301(13) Uani 0.669(3) 1 d . . P A -1
C24A C 0.5377(3) 1.1241(4) 0.7361(3) 0.0300(11) Uani 0.669(3) 1 d . . P A -1
C25A C 0.5397(3) 1.1183(3) 0.6644(3) 0.0289(11) Uani 0.669(3) 1 d . . P A -1
C26A C 0.4996(3) 1.1652(4) 0.6274(3) 0.0302(14) Uani 0.669(3) 1 d . . P A -1
C27A C 0.4572(3) 1.2151(3) 0.6630(3) 0.0302(12) Uani 0.669(3) 1 d . . P A -1
C28A C 0.3797(3) 1.2183(4) 0.6327(3) 0.0328(12) Uani 0.669(3) 1 d . . P A -1
C29A C 0.3489(3) 1.1724(3) 0.5702(3) 0.0284(10) Uani 0.669(3) 1 d . . P A -1
C30A C 0.2646(3) 1.1303(4) 0.5582(3) 0.0285(13) Uani 0.669(3) 1 d . . P A -1
C31A C 0.2142(4) 1.1393(5) 0.6107(4) 0.0361(16) Uani 0.669(3) 1 d . . P A -1
C32A C 0.1546(3) 1.0710(4) 0.6215(3) 0.0339(12) Uani 0.669(3) 1 d . . P A -1
C33A C 0.1476(3) 0.9982(4) 0.5795(3) 0.0308(11) Uani 0.669(3) 1 d . . P A -1
C34A C 0.1367(3) 0.9277(5) 0.6099(3) 0.0340(12) Uani 0.669(3) 1 d . . P A -1
C35A C 0.1337(3) 0.9315(4) 0.6807(3) 0.0353(12) Uani 0.669(3) 1 d . . P A -1
C36A C 0.1753(4) 0.8856(4) 0.7186(4) 0.0331(14) Uani 0.669(3) 1 d . . P A -1
C37A C 0.2202(3) 0.8363(4) 0.6824(3) 0.0307(13) Uani 0.669(3) 1 d . . P A -1
C38A C 0.2977(3) 0.8334(3) 0.7128(3) 0.0297(11) Uani 0.669(3) 1 d . . P A -1
C39A C 0.3299(3) 0.8791(3) 0.7765(3) 0.0304(10) Uani 0.669(3) 1 d . . P A -1
C40A C 0.4144(4) 0.9197(4) 0.7886(3) 0.0312(13) Uani 0.669(3) 1 d . . P A -1
C41A C 0.4209(3) 0.9960(4) 0.8319(3) 0.0346(11) Uani 0.669(3) 1 d . . P A -1
C42A C 0.4774(4) 1.0624(4) 0.8215(3) 0.0338(12) Uani 0.669(3) 1 d . . P A -1
C43A C 0.4556(4) 1.1370(5) 0.8252(3) 0.0332(14) Uani 0.669(3) 1 d . . P A -1
C44A C 0.4945(3) 1.1771(4) 0.7735(3) 0.0332(11) Uani 0.669(3) 1 d . . P A -1
C45A C 0.4541(3) 1.2205(3) 0.7368(3) 0.0331(11) Uani 0.669(3) 1 d . . P A -1
C46A C 0.3748(6) 1.2272(5) 0.7511(5) 0.0378(16) Uani 0.669(3) 1 d . . P A -1
C47A C 0.3281(3) 1.2268(3) 0.6884(3) 0.0334(11) Uani 0.669(3) 1 d . . P A -1
C48A C 0.2472(3) 1.1882(3) 0.6768(3) 0.0332(12) Uani 0.669(3) 1 d . . P A -1
C49A C 0.2084(3) 1.1492(4) 0.7296(3) 0.0361(13) Uani 0.669(3) 1 d . . P A -1
C50A C 0.1511(4) 1.0770(5) 0.6956(4) 0.0353(14) Uani 0.669(3) 1 d . . P A -1
C51A C 0.1415(3) 1.0088(4) 0.7250(4) 0.0344(14) Uani 0.669(3) 1 d . . P A -1
C52A C 0.1876(3) 1.0111(4) 0.7888(3) 0.0351(13) Uani 0.669(3) 1 d . . P A -1
C53A C 0.2096(3) 0.9336(4) 0.7845(3) 0.0339(12) Uani 0.669(3) 1 d . . P A -1
C54A C 0.2839(4) 0.9308(4) 0.8132(3) 0.0352(12) Uani 0.669(3) 1 d . . P A -1
C55A C 0.3416(4) 1.0041(4) 0.8481(3) 0.0327(13) Uani 0.669(3) 1 d . . P A -1
C56A C 0.3194(4) 1.0759(6) 0.8515(4) 0.0359(14) Uani 0.669(3) 1 d . . P A -1
C57A C 0.3792(3) 1.1447(4) 0.8402(3) 0.0358(12) Uani 0.669(3) 1 d . . P A -1
C58A C 0.3380(4) 1.1921(4) 0.8038(4) 0.0375(14) Uani 0.669(3) 1 d . . P A -1
C59A C 0.2523(4) 1.1510(4) 0.7905(3) 0.0361(13) Uani 0.669(3) 1 d . . P A -1
C60A C 0.2419(4) 1.0791(4) 0.8211(3) 0.0357(12) Uani 0.669(3) 1 d . . P A -1
C1B C 0.49251(17) 0.92173(18) 0.58585(17) 0.030(2) Uani 0.331(3) 1 d G . P A -2
C2B C 0.51213(18) 0.9497(2) 0.66161(16) 0.037(4) Uani 0.331(3) 1 d G . P A -2
C3B C 0.54220(16) 1.0335(2) 0.67866(16) 0.039(3) Uani 0.331(3) 1 d G . P A -2
C4B C 0.53123(15) 1.06505(18) 0.61798(16) 0.026(4) Uani 0.331(3) 1 d G . P A -2
C5B C 0.49895(16) 1.00050(17) 0.55890(15) 0.027(2) Uani 0.331(3) 1 d G . P A -2
C6B C 0.43690(16) 1.01183(17) 0.51117(14) 0.030(2) Uani 0.331(3) 1 d G . P A -2
C7B C 0.35905(16) 0.95152(17) 0.49757(14) 0.028(4) Uani 0.331(3) 1 d G . P A -2
C8B C 0.34608(17) 0.88005(16) 0.52388(17) 0.027(3) Uani 0.331(3) 1 d G . P A -2
C9B C 0.41171(19) 0.85543(16) 0.56252(18) 0.047(4) Uani 0.331(3) 1 d G . P A -2
C10B C 0.3673(2) 0.81884(17) 0.6198(2) 0.066(5) Uani 0.331(3) 1 d G . P A -2
C11B C 0.4004(2) 0.8420(2) 0.6909(2) 0.067(6) Uani 0.331(3) 1 d G . P A -2
C12B C 0.4725(2) 0.9096(2) 0.71153(17) 0.065(8) Uani 0.331(3) 1 d G . P A -2
C13B C 0.4644(2) 0.9549(2) 0.77664(16) 0.074(7) Uani 0.331(3) 1 d G . P A -2
C14B C 0.4976(2) 1.0368(3) 0.79428(15) 0.062(5) Uani 0.331(3) 1 d G U P A -2
C15B C 0.53718(18) 1.0766(2) 0.74483(16) 0.044(4) Uani 0.331(3) 1 d G . P A -2
C16B C 0.51799(18) 1.1539(2) 0.75007(16) 0.045(4) Uani 0.331(3) 1 d G . P A -2
C17B C 0.50554(16) 1.18383(18) 0.69159(17) 0.044(3) Uani 0.331(3) 1 d G . P A
-2
C18B C 0.51218(15) 1.14008(17) 0.62351(17) 0.033(4) Uani 0.331(3) 1 d G . P A
-2
C19B C 0.45086(16) 1.15087(16) 0.57535(16) 0.031(2) Uani 0.331(3) 1 d G . P A
-2
C20B C 0.41261(16) 1.08835(17) 0.52330(14) 0.036(3) Uani 0.331(3) 1 d G . P A
-2
C21B C 0.32686(16) 1.07338(18) 0.50715(14) 0.022(3) Uani 0.331(3) 1 d G . P A
-2
C22B C 0.29418(16) 0.98983(18) 0.49138(14) 0.028(2) Uani 0.331(3) 1 d G . P A
-2
C23B C 0.21762(15) 0.95725(18) 0.51028(16) 0.033(3) Uani 0.331(3) 1 d G . P A
-2
C24B C 0.20529(16) 0.88648(17) 0.53730(19) 0.039(3) Uani 0.331(3) 1 d G . P A
-2
C25B C 0.26965(17) 0.84984(15) 0.54551(19) 0.044(3) Uani 0.331(3) 1 d G . P A
-2
C26B C 0.28327(19) 0.81706(16) 0.6049(2) 0.046(5) Uani 0.331(3) 1 d G . P A -2
C27B C 0.2307(2) 0.82282(17) 0.6572(2) 0.070(8) Uani 0.331(3) 1 d G . P A -2
C28B C 0.2644(2) 0.8420(2) 0.7290(2) 0.074(6) Uani 0.331(3) 1 d G U P A -2
C29B C 0.3457(2) 0.8554(2) 0.7448(2) 0.071(6) Uani 0.331(3) 1 d G U P A -2
C30B C 0.3880(2) 0.9217(3) 0.79706(17) 0.075(8) Uani 0.331(3) 1 d G U P A -2
C31B C 0.3446(3) 0.9709(3) 0.83490(16) 0.080(9) Uani 0.331(3) 1 d G . P A -2
C32B C 0.3781(2) 1.0558(3) 0.85108(14) 0.077(6) Uani 0.331(3) 1 d G U P A -2
C33B C 0.4531(2) 1.0879(3) 0.83160(14) 0.074(7) Uani 0.331(3) 1 d G . P A -2
C34B C 0.4661(2) 1.1601(2) 0.80505(15) 0.058(6) Uani 0.331(3) 1 d G . P A -2
C35B C 0.4028(2) 1.1983(2) 0.79793(15) 0.060(4) Uani 0.331(3) 1 d G . P A -2
C36B C 0.38943(19) 1.22994(19) 0.73756(16) 0.052(7) Uani 0.331(3) 1 d G . P A
-2
C37B C 0.44031(17) 1.22301(17) 0.68370(17) 0.035(3) Uani 0.331(3) 1 d G U P A
-2
C38B C 0.40600(16) 1.20306(16) 0.61228(17) 0.033(2) Uani 0.331(3) 1 d G . P A
-2
C39B C 0.32441(17) 1.19047(16) 0.59618(16) 0.027(2) Uani 0.331(3) 1 d G . P A
-2
C40B C 0.28300(16) 1.12482(18) 0.54213(15) 0.027(3) Uani 0.331(3) 1 d G . P A
-2
C41B C 0.20551(15) 1.09045(18) 0.56252(16) 0.029(2) Uani 0.331(3) 1 d G . P A
-2
C42B C 0.17351(14) 1.00935(19) 0.54673(17) 0.033(2) Uani 0.331(3) 1 d G . P A
-2
C43B C 0.13274(14) 0.96885(18) 0.5966(2) 0.042(4) Uani 0.331(3) 1 d G . P A -2
C44B C 0.15269(16) 0.89242(17) 0.5910(2) 0.043(3) Uani 0.331(3) 1 d G . P A -2
C45B C 0.16536(18) 0.86174(18) 0.6498(2) 0.078(7) Uani 0.331(3) 1 d G . P A -2
C46B C 0.1590(2) 0.9063(2) 0.7172(2) 0.060(7) Uani 0.331(3) 1 d G . P A -2
C47B C 0.2197(2) 0.8949(2) 0.7661(2) 0.075(7) Uani 0.331(3) 1 d G U P A -2
C48B C 0.2582(2) 0.9566(3) 0.81893(19) 0.078(7) Uani 0.331(3) 1 d G U P A -2
C49B C 0.2379(2) 1.0336(2) 0.82458(17) 0.071(6) Uani 0.331(3) 1 d G U P A -2
C50B C 0.3134(2) 1.0941(3) 0.84556(14) 0.065(9) Uani 0.331(3) 1 d G . P A -2
C51B C 0.3252(2) 1.1649(2) 0.81760(14) 0.052(4) Uani 0.331(3) 1 d G U P A -2
C52B C 0.2631(2) 1.1751(2) 0.77063(16) 0.042(3) Uani 0.331(3) 1 d G . P A -2
C53B C 0.30442(19) 1.21652(18) 0.71915(16) 0.034(2) Uani 0.331(3) 1 d G . P A
-2
C54B C 0.27108(17) 1.19690(17) 0.65135(16) 0.029(2) Uani 0.331(3) 1 d G . P A
-2
C55B C 0.19916(16) 1.13665(18) 0.62836(16) 0.033(4) Uani 0.331(3) 1 d G . P A
-2
C56B C 0.15924(16) 1.09582(19) 0.67881(18) 0.037(4) Uani 0.331(3) 1 d G . P A
-2
C57B C 0.12552(15) 1.01163(19) 0.6620(2) 0.053(4) Uani 0.331(3) 1 d G . P A -2
C58B C 0.13860(18) 0.9793(2) 0.7231(2) 0.065(8) Uani 0.331(3) 1 d G . P A -2
C59B C 0.1802(2) 1.0440(2) 0.77830(18) 0.059(5) Uani 0.331(3) 1 d G . P A -2
C60B C 0.19349(19) 1.1180(2) 0.74924(17) 0.045(3) Uani 0.331(3) 1 d G . P A -2
C61A C 0.4386(7) 0.6675(6) 0.5917(5) 0.043(2) Uani 0.567(8) 1 d . . P B .
H61C H 0.3899 0.6755 0.6136 0.052 Uiso 0.567(8) 1 calc R U P . .
H61D H 0.4364 0.6098 0.5836 0.052 Uiso 0.567(8) 1 calc R U P . .
C61B C 0.4552(9) 0.6426(7) 0.5721(7) 0.035(2) Uani 0.433(8) 1 d . . P B .
H61E H 0.4040 0.6140 0.5860 0.042 Uiso 0.433(8) 1 calc R U P . .
H61F H 0.4859 0.6032 0.5543 0.042 Uiso 0.433(8) 1 calc R U P . .
C62A C 0.5088(2) 0.7084(2) 0.6400(2) 0.0382(8) Uani 1 1 d . . . . .
C63A C 0.32660(19) 0.6788(2) 0.48243(17) 0.0312(7) Uani 1 1 d . . . . .
C64A C 0.2983(2) 0.7162(3) 0.43328(18) 0.0368(8) Uani 1 1 d . . . . .
H64A H 0.3353 0.7502 0.4112 0.044 Uiso 1 1 calc R U . . .
C65A C 0.2153(2) 0.7044(3) 0.4157(2) 0.0465(10) Uani 1 1 d . . . . .
H65A H 0.1963 0.7305 0.3821 0.056 Uiso 1 1 calc R U . . .
C66A C 0.1622(2) 0.6552(4) 0.4472(2) 0.0591(14) Uani 1 1 d . . . . .
H66A H 0.1061 0.6485 0.4365 0.071 Uiso 1 1 calc R U . . .
C67A C 0.1895(3) 0.6153(4) 0.4944(2) 0.0640(15) Uani 1 1 d . . . . .
H67A H 0.1522 0.5798 0.5149 0.077 Uiso 1 1 calc R U . . .
C68A C 0.2718(2) 0.6268(3) 0.5123(2) 0.0473(10) Uani 1 1 d . . . . .
H68A H 0.2904 0.5991 0.5449 0.057 Uiso 1 1 calc R U . . .
C69A C 0.4610(2) 0.6288(2) 0.4356(3) 0.0525(12) Uani 0.567(8) 1 d . . P B -1
C70A C 0.4072(6) 0.5820(7) 0.3790(6) 0.071(3) Uani 0.567(8) 1 d . . P B -1
H70A H 0.3524 0.5846 0.3773 0.086 Uiso 0.567(8) 1 calc R U P B -1
C71A C 0.4316(6) 0.5325(8) 0.3258(6) 0.084(4) Uani 0.567(8) 1 d . . P B -1
H71A H 0.3938 0.5017 0.2889 0.101 Uiso 0.567(8) 1 calc R U P B -1
C72A C 0.5085(5) 0.5287(6) 0.3273(6) 0.105(3) Uani 0.567(8) 1 d . U P B -1
H72A H 0.5261 0.4932 0.2930 0.127 Uiso 0.567(8) 1 calc R U P B -1
C73A C 0.5588(4) 0.5751(4) 0.3769(3) 0.0384(16) Uani 0.567(8) 1 d . . P B -1
H73A H 0.6133 0.5714 0.3792 0.046 Uiso 0.567(8) 1 calc R U P B -1
C74A C 0.5366(4) 0.6286(4) 0.4259(3) 0.0367(16) Uani 0.567(8) 1 d . . P B -1
H74A H 0.5777 0.6679 0.4546 0.044 Uiso 0.567(8) 1 calc R U P B -1
C69B C 0.4610(2) 0.6288(2) 0.4356(3) 0.0525(12) Uani 0.433(8) 1 d . . P B -2
C70B C 0.4468(8) 0.6472(11) 0.3619(9) 0.088(5) Uani 0.433(8) 1 d . . P B -2
C71B C 0.4646(9) 0.6011(14) 0.2969(12) 0.041(5) Uani 0.173(3) 1 d . U P B -2
C71C C 0.4020(8) 0.5462(8) 0.4335(8) 0.034(3) Uani 0.260(5) 1 d . . P B -2
C72B C 0.5085(5) 0.5287(6) 0.3273(6) 0.105(3) Uani 0.433(8) 1 d . U P B -2
C73B C 0.4944(10) 0.5069(10) 0.3583(7) 0.067(5) Uani 0.433(8) 1 d . . P B -2
C74B C 0.5003(16) 0.5700(16) 0.4326(19) 0.068(8) Uani 0.173(3) 1 d . U P B -2
C74C C 0.4216(9) 0.4889(10) 0.3860(9) 0.043(3) Uani 0.260(5) 1 d . . P B -2
C75A C 0.6544(2) 0.7169(3) 0.5747(2) 0.0488(10) Uani 0.742(6) 1 d . . P C -1
C76A C 0.6343(5) 0.6291(4) 0.5748(4) 0.065(2) Uani 0.742(6) 1 d . . P C -1
H76A H 0.5891 0.6058 0.5961 0.078 Uiso 0.742(6) 1 calc R U P C -1
C77A C 0.6825(5) 0.5828(4) 0.5437(4) 0.068(2) Uani 0.742(6) 1 d . . P C -1
H77A H 0.6696 0.5268 0.5410 0.082 Uiso 0.742(6) 1 calc R U P C -1
C78A C 0.7528(4) 0.6218(4) 0.5155(3) 0.0672(16) Uani 0.742(6) 1 d . . P C -1
H78A H 0.7887 0.5915 0.4967 0.081 Uiso 0.742(6) 1 calc R U P C -1
C79A C 0.7677(3) 0.6965(4) 0.5152(3) 0.0434(13) Uani 0.742(6) 1 d . . P C -1
H79A H 0.8119 0.7197 0.4927 0.052 Uiso 0.742(6) 1 calc R U P C -1
C80A C 0.7204(3) 0.7444(3) 0.5472(3) 0.0349(11) Uani 0.742(6) 1 d . . P C -1
H80A H 0.7367 0.8001 0.5492 0.042 Uiso 0.742(6) 1 calc R U P C -1
C75B C 0.6544(2) 0.7169(3) 0.5747(2) 0.0488(10) Uani 0.258(6) 1 d . . P C -3
C76B C 0.6549(9) 0.6955(10) 0.5026(8) 0.042(4) Uani 0.258(6) 1 d . . P C -3
H76B H 0.6219 0.7135 0.4715 0.050 Uiso 0.258(6) 1 calc R U P C -3
C77B C 0.7062(11) 0.6466(11) 0.4790(10) 0.051(5) Uani 0.258(6) 1 d . . P C -3
H77B H 0.7051 0.6309 0.4305 0.061 Uiso 0.258(6) 1 calc R U P C -3
C78B C 0.7528(4) 0.6218(4) 0.5155(3) 0.0672(16) Uani 0.258(6) 1 d . . P C -3
H78B H 0.7716 0.5752 0.5011 0.081 Uiso 0.258(6) 1 calc R U P C -3
C79B C 0.7770(9) 0.6771(11) 0.5885(11) 0.052(5) Uani 0.258(6) 1 d . . P C -3
H79B H 0.8256 0.6778 0.6146 0.062 Uiso 0.258(6) 1 calc R U P C -3
C80B C 0.7254(8) 0.7263(9) 0.6153(8) 0.037(3) Uani 0.258(6) 1 d . . P C -3
H80B H 0.7389 0.7628 0.6579 0.044 Uiso 0.258(6) 1 calc R U P C -3
C81A C 0.6447(2) 0.8447(3) 0.6806(2) 0.0408(9) Uani 1 1 d . . . . .
C82A C 0.6886(2) 0.9188(3) 0.6751(2) 0.0429(9) Uani 1 1 d . . . . .
H82A H 0.6865 0.9353 0.6318 0.051 Uiso 1 1 calc R U . . .
C83A C 0.7356(2) 0.9699(3) 0.7307(2) 0.0486(10) Uani 1 1 d . . . . .
H83A H 0.7668 1.0198 0.7248 0.058 Uiso 1 1 calc R U . . .
C84A C 0.7374(4) 0.9491(4) 0.7940(3) 0.0777(19) Uani 1 1 d . . . . .
C86A C 0.6328(15) 0.8365(17) 0.7477(8) 0.050(6) Uani 0.40(5) 1 d . . P . .
C85A C 0.6763(15) 0.8882(18) 0.8031(7) 0.056(7) Uani 0.40(5) 1 d . . P . .
C85B C 0.7103(18) 0.8630(12) 0.7976(9) 0.079(6) Uani 0.60(5) 1 d . . P . .
C86B C 0.6597(15) 0.8112(11) 0.7415(8) 0.065(4) Uani 0.60(5) 1 d . . P . .
C87 C 0.9652(2) 0.7714(3) 0.5873(2) 0.0487(10) Uani 1 1 d . . . . .
C88 C 0.9561(2) 0.8245(3) 0.5454(2) 0.0457(9) Uani 1 1 d . . . . .
C89 C 0.9264(3) 0.8897(3) 0.5704(4) 0.0663(15) Uani 1 1 d . . . . .
H89 H 0.9203 0.9269 0.5419 0.080 Uiso 1 1 calc R U . . .
C90 C 0.9054(3) 0.9001(4) 0.6375(4) 0.080(2) Uani 1 1 d . . . . .
H90 H 0.8844 0.9444 0.6550 0.096 Uiso 1 1 calc R U . . .
C91 C 0.9151(4) 0.8463(5) 0.6788(4) 0.089(2) Uani 1 1 d . . . . .
H91 H 0.9010 0.8539 0.7248 0.107 Uiso 1 1 calc R U . . .
C92 C 0.9450(3) 0.7821(4) 0.6539(3) 0.0701(15) Uani 1 1 d . . . . .
H92 H 0.9517 0.7451 0.6824 0.084 Uiso 1 1 calc R U . . .
C87A C 0.9672(3) 0.8687(3) 0.9244(3) 0.0551(11) Uani 1 1 d . . . . .
C88A C 0.9198(3) 0.9224(3) 0.9494(3) 0.0563(12) Uani 1 1 d . . . . .
C89A C 0.8726(4) 0.9088(4) 1.0021(5) 0.089(2) Uani 1 1 d . . . . .
H89A H 0.8396 0.9438 1.0175 0.106 Uiso 1 1 calc R U . . .
C90A C 0.8737(4) 0.8440(4) 1.0324(3) 0.0757(17) Uani 1 1 d . . . . .
H90A H 0.8437 0.8365 1.0706 0.091 Uiso 1 1 calc R U . . .
C91A C 0.9196(3) 0.7871(3) 1.0073(3) 0.0605(13) Uani 1 1 d . . . . .
H91A H 0.9180 0.7403 1.0259 0.073 Uiso 1 1 calc R U . . .
C92A C 0.9657(3) 0.8048(3) 0.9551(3) 0.0575(12) Uani 1 1 d . . . . .
H92A H 0.9988 0.7700 0.9393 0.069 Uiso 1 1 calc R U . . .
C87B C 0.4420(3) 0.2742(3) 0.1193(3) 0.0569(12) Uani 1 1 d . . . . .
C88B C 0.3889(3) 0.2561(3) 0.0607(2) 0.0537(11) Uani 1 1 d . . . . .
C89B C 0.3851(3) 0.1876(4) 0.0139(3) 0.0618(13) Uani 1 1 d . . . . .
H89B H 0.3468 0.1736 -0.0255 0.074 Uiso 1 1 calc R U . . .
C90B C 0.4366(4) 0.1390(4) 0.0238(3) 0.0647(13) Uani 1 1 d . . . . .
H90B H 0.4352 0.0931 -0.0100 0.078 Uiso 1 1 calc R U . . .
C91B C 0.4900(3) 0.1566(4) 0.0820(3) 0.0663(14) Uani 1 1 d . . . . .
H91B H 0.5248 0.1227 0.0890 0.080 Uiso 1 1 calc R U . . .
C92B C 0.4925(3) 0.2230(3) 0.1295(3) 0.0636(14) Uani 1 1 d . . . . .
H92B H 0.5288 0.2350 0.1701 0.076 Uiso 1 1 calc R U . . .
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'
P P 0.1130 0.1200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2930 1.2060 '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
C11 Co1 C5 114.58(14) 2_765 .
C11 Co1 C10 40.21(13) 2_765 2_765
C5 Co1 C10 83.29(14) . 2_765
C11 Co1 C6 125.38(13) 2_765 .
C5 Co1 C6 40.46(13) . .
C10 Co1 C6 114.91(14) 2_765 .
C11 Co1 P2 115.82(10) 2_765 .
C5 Co1 P2 101.10(9) . .
C10 Co1 P2 100.45(9) 2_765 .
C6 Co1 P2 116.63(9) . .
C11 Co1 P1 94.39(10) 2_765 .
C5 Co1 P1 141.80(10) . .
C10 Co1 P1 132.47(11) 2_765 .
C6 Co1 P1 102.68(10) . .
P2 Co1 P1 86.69(4) . .
C1B Co1A C9B 47.19(8) . .
C5A Co1A C6A 39.49(19) . .
C1B Co1A P2A 103.15(10) . .
C9B Co1A P2A 115.89(10) . .
C5A Co1A P2A 128.83(15) . .
C6A Co1A P2A 90.83(14) . .
C1B Co1A P1A 129.91(9) . .
C9B Co1A P1A 84.58(9) . .
C5A Co1A P1A 101.65(15) . .
C6A Co1A P1A 112.20(14) . .
P2A Co1A P1A 84.46(4) . .
C63 P1 C69 100.51(16) . .
C63 P1 C61 103.45(17) . .
C69 P1 C61 101.38(17) . .
C63 P1 Co1 120.68(13) . .
C69 P1 Co1 121.42(11) . .
C61 P1 Co1 106.58(13) . .
C81 P2 C62 104.48(19) . .
C81 P2 C75 102.45(17) . .
C62 P2 C75 101.71(17) . .
C81 P2 Co1 120.21(12) . .
C62 P2 Co1 104.27(12) . .
C75 P2 Co1 121.11(12) . .
C63A P1A C69B 99.30(18) . .
C63A P1A C69A 99.30(18) . .
C63A P1A C61B 108.5(5) . .
C69B P1A C61B 93.0(4) . .
C69A P1A C61B 93.0(4) . .
C63A P1A C61A 100.5(4) . .
C69B P1A C61A 112.8(4) . .
C69A P1A C61A 112.8(4) . .
C61B P1A C61A 20.1(4) . .
C63A P1A Co1A 121.93(13) . .
C69B P1A Co1A 118.59(14) . .
C69A P1A Co1A 118.59(14) . .
C61B P1A Co1A 111.3(5) . .
C61A P1A Co1A 102.6(3) . .
C81A P2A C75B 101.6(2) . .
C81A P2A C75A 101.6(2) . .
C81A P2A C62A 105.12(18) . .
C75B P2A C62A 102.2(2) . .
C75A P2A C62A 102.2(2) . .
C81A P2A Co1A 120.71(15) . .
C75B P2A Co1A 120.90(15) . .
C75A P2A Co1A 120.90(15) . .
C62A P2A Co1A 103.92(11) . .
C2 C1 C5 102.7(2) . .
C2 C1 C9 119.4(3) . 2_765
C5 C1 C9 112.6(3) . 2_765
C2 C1 C9 115.8(3) . .
C5 C1 C9 116.9(3) . .
C9 C1 C9 90.1(2) 2_765 .
C12 C2 C3 119.0(3) . .
C12 C2 C1 123.1(3) . .
C3 C2 C1 111.5(3) . .
C15 C3 C2 121.1(3) . .
C15 C3 C4 122.1(3) . .
C2 C3 C4 107.7(3) . .
C18 C4 C3 118.6(3) . .
C18 C4 C5 122.2(3) . .
C3 C4 C5 110.9(3) . .
C6 C5 C4 117.8(3) . .
C6 C5 C1 121.3(3) . .
C4 C5 C1 106.2(3) . .
C6 C5 Co1 70.1(2) . .
C4 C5 Co1 127.8(2) . .
C1 C5 Co1 111.2(2) . .
C5 C6 C20 118.2(3) . .
C5 C6 C7 119.3(3) . .
C20 C6 C7 103.9(3) . .
C5 C6 Co1 69.4(2) . .
C20 C6 Co1 124.6(2) . .
C7 C6 Co1 119.4(2) . .
C8 C7 C22 119.0(3) . .
C8 C7 C6 122.2(3) . .
C22 C7 C6 110.0(3) . .
C7 C8 C25 118.7(3) . .
C7 C8 C9 123.2(3) . .
C25 C8 C9 111.3(3) . .
C8 C9 C10 102.5(3) . .
C8 C9 C1 119.4(3) . 2_765
C10 C9 C1 113.0(3) . 2_765
C8 C9 C1 115.6(3) . .
C10 C9 C1 117.2(3) . .
C1 C9 C1 89.9(2) 2_765 .
C11 C10 C26 117.5(3) . .
C11 C10 C9 121.0(3) . .
C26 C10 C9 106.7(3) . .
C11 C10 Co1 69.58(18) . 2_765
C26 C10 Co1 128.0(2) . 2_765
C9 C10 Co1 111.3(2) . 2_765
C10 C11 C12 120.2(3) . .
C10 C11 C29 118.5(3) . .
C12 C11 C29 104.0(3) . .
C10 C11 Co1 70.21(17) . 2_765
C12 C11 Co1 118.8(2) . 2_765
C29 C11 Co1 123.5(2) . 2_765
C2 C12 C13 118.8(3) . .
C2 C12 C11 121.4(3) . .
C13 C12 C11 110.2(3) . .
C14 C13 C12 121.9(3) . .
C14 C13 C30 120.4(3) . .
C12 C13 C30 107.7(3) . .
C13 C14 C15 119.1(3) . .
C13 C14 C33 119.7(4) . .
C15 C14 C33 108.5(3) . .
C3 C15 C14 119.9(3) . .
C3 C15 C16 118.5(3) . .
C14 C15 C16 108.7(3) . .
C17 C16 C34 121.1(3) . .
C17 C16 C15 119.6(3) . .
C34 C16 C15 106.3(3) . .
C16 C17 C18 121.2(3) . .
C16 C17 C37 119.9(4) . .
C18 C17 C37 107.3(3) . .
C4 C18 C17 119.9(3) . .
C4 C18 C19 118.5(3) . .
C17 C18 C19 109.0(3) . .
C20 C19 C18 120.6(3) . .
C20 C19 C38 120.3(3) . .
C18 C19 C38 107.5(3) . .
C19 C20 C21 120.0(3) . .
C19 C20 C6 121.8(3) . .
C21 C20 C6 108.6(3) . .
C22 C21 C20 109.5(3) . .
C22 C21 C40 119.7(3) . .
C20 C21 C40 120.2(3) . .
C23 C22 C21 120.8(3) . .
C23 C22 C7 121.4(3) . .
C21 C22 C7 107.5(3) . .
C22 C23 C24 119.8(3) . .
C22 C23 C42 119.6(3) . .
C24 C23 C42 108.1(4) . .
C25 C24 C23 119.0(3) . .
C25 C24 C44 119.4(4) . .
C23 C24 C44 108.9(3) . .
C24 C25 C8 121.9(3) . .
C24 C25 C26 121.3(3) . .
C8 C25 C26 107.2(3) . .
C27 C26 C25 118.4(3) . .
C27 C26 C10 122.8(3) . .
C25 C26 C10 111.3(3) . .
C26 C27 C45 120.5(4) . .
C26 C27 C28 118.3(3) . .
C45 C27 C28 109.3(3) . .
C29 C28 C27 120.4(3) . .
C29 C28 C47 119.6(4) . .
C27 C28 C47 106.8(3) . .
C28 C29 C30 121.0(3) . .
C28 C29 C11 121.5(3) . .
C30 C29 C11 108.0(3) . .
C31 C30 C13 120.0(3) . .
C31 C30 C29 119.7(4) . .
C13 C30 C29 109.8(3) . .
C30 C31 C32 119.5(4) . .
C30 C31 C48 118.9(4) . .
C32 C31 C48 109.7(3) . .
C33 C32 C31 120.4(3) . .
C33 C32 C50 119.8(4) . .
C31 C32 C50 107.8(4) . .
C32 C33 C34 120.5(4) . .
C32 C33 C14 120.0(3) . .
C34 C33 C14 107.9(4) . .
C35 C34 C33 120.2(4) . .
C35 C34 C16 118.9(4) . .
C33 C34 C16 108.7(3) . .
C34 C35 C51 120.0(4) . .
C34 C35 C36 120.5(4) . .
C51 C35 C36 107.3(4) . .
C37 C36 C35 119.9(3) . .
C37 C36 C53 118.2(3) . .
C35 C36 C53 109.3(4) . .
C36 C37 C17 119.7(3) . .
C36 C37 C38 119.4(3) . .
C17 C37 C38 109.3(3) . .
C39 C38 C37 121.8(4) . .
C39 C38 C19 119.7(3) . .
C37 C38 C19 106.9(3) . .
C38 C39 C40 121.5(3) . .
C38 C39 C54 119.1(4) . .
C40 C39 C54 106.4(4) . .
C41 C40 C21 119.0(3) . .
C41 C40 C39 110.1(4) . .
C21 C40 C39 118.3(3) . .
C42 C41 C55 121.3(4) . .
C42 C41 C40 120.7(3) . .
C55 C41 C40 106.5(4) . .
C41 C42 C43 119.8(4) . .
C41 C42 C23 120.2(4) . .
C43 C42 C23 107.9(3) . .
C57 C43 C42 120.7(4) . .
C57 C43 C44 119.7(4) . .
C42 C43 C44 107.7(3) . .
C45 C44 C24 120.0(3) . .
C45 C44 C43 120.0(4) . .
C24 C44 C43 107.3(4) . .
C44 C45 C27 120.3(4) . .
C44 C45 C46 120.5(4) . .
C27 C45 C46 107.2(4) . .
C58 C46 C47 119.7(4) . .
C58 C46 C45 119.7(4) . .
C47 C46 C45 109.0(3) . .
C48 C47 C46 121.1(4) . .
C48 C47 C28 120.0(4) . .
C46 C47 C28 107.7(4) . .
C47 C48 C31 120.6(4) . .
C47 C48 C49 119.2(4) . .
C31 C48 C49 107.0(4) . .
C59 C49 C50 121.6(4) . .
C59 C49 C48 119.4(4) . .
C50 C49 C48 106.6(3) . .
C32 C50 C51 119.8(4) . .
C32 C50 C49 108.9(3) . .
C51 C50 C49 118.7(4) . .
C35 C51 C50 119.7(4) . .
C35 C51 C52 110.4(4) . .
C50 C51 C52 118.5(4) . .
C60 C52 C51 123.0(4) . .
C60 C52 C53 118.6(4) . .
C51 C52 C53 106.4(4) . .
C54 C53 C36 122.3(4) . .
C54 C53 C52 119.2(4) . .
C36 C53 C52 106.7(3) . .
C53 C54 C55 122.7(4) . .
C53 C54 C39 119.2(4) . .
C55 C54 C39 106.2(3) . .
C41 C55 C56 119.0(4) . .
C41 C55 C54 110.7(4) . .
C56 C55 C54 117.9(4) . .
C60 C56 C55 119.3(4) . .
C60 C56 C57 110.0(4) . .
C55 C56 C57 119.4(4) . .
C43 C57 C58 120.7(4) . .
C43 C57 C56 119.7(4) . .
C58 C57 C56 106.5(4) . .
C46 C58 C59 118.9(4) . .
C46 C58 C57 119.4(4) . .
C59 C58 C57 109.4(4) . .
C49 C59 C58 121.5(4) . .
C49 C59 C60 119.4(4) . .
C58 C59 C60 107.1(4) . .
C52 C60 C56 122.3(4) . .
C52 C60 C59 118.8(4) . .
C56 C60 C59 107.0(4) . .
C62 C61 P1 110.5(2) . .
C61 C62 P2 108.0(2) . .
C68 C63 C64 118.2(3) . .
C68 C63 P1 119.0(3) . .
C64 C63 P1 122.8(3) . .
C65 C64 C63 120.6(4) . .
C66 C65 C64 120.3(4) . .
C67 C66 C65 119.7(4) . .
C66 C67 C68 120.0(4) . .
C67 C68 C63 121.2(4) . .
C70 C69 C74 117.6(3) . .
C70 C69 P1 121.7(3) . .
C74 C69 P1 120.7(3) . .
C69 C70 C71 121.2(4) . .
C72 C71 C70 119.3(4) . .
C71 C72 C73 121.2(4) . .
C72 C73 C74 118.8(4) . .
C73 C74 C69 122.0(4) . .
C76 C75 C80 118.5(3) . .
C76 C75 P2 122.1(3) . .
C80 C75 P2 119.4(3) . .
C75 C76 C77 120.0(5) . .
C78 C77 C76 120.6(5) . .
C79 C78 C77 120.0(4) . .
C78 C79 C80 120.7(4) . .
C79 C80 C75 120.3(4) . .
C82 C81 C86 118.1(4) . .
C82 C81 P2 122.9(4) . .
C86 C81 P2 118.8(3) . .
C81 C82 C83 120.6(6) . .
C84 C83 C82 120.7(6) . .
C83 C84 C85 119.3(5) . .
C86 C85 C84 120.2(6) . .
C85 C86 C81 121.1(5) . .
C2A C1A C9A 116.1(5) . .
C2A C1A C5A 102.7(4) . .
C9A C1A C5A 116.5(4) . .
C12A C2A C3A 119.4(5) . .
C12A C2A C1A 123.4(6) . .
C3A C2A C1A 110.8(6) . .
C15A C3A C2A 120.6(5) . .
C15A C3A C4A 121.6(5) . .
C2A C3A C4A 108.3(5) . .
C18A C4A C3A 119.4(5) . .
C18A C4A C5A 122.4(5) . .
C3A C4A C5A 110.9(5) . .
C6A C5A C4A 119.4(5) . .
C6A C5A C1A 119.5(4) . .
C4A C5A C1A 106.1(4) . .
C6A C5A Co1A 71.8(3) . .
C4A C5A Co1A 126.8(4) . .
C1A C5A Co1A 110.9(3) . .
C5A C6A C7A 120.5(5) . .
C5A C6A C20A 116.6(4) . .
C7A C6A C20A 103.6(4) . .
C5A C6A Co1A 68.7(3) . .
C7A C6A Co1A 122.4(4) . .
C20A C6A Co1A 122.9(4) . .
C8A C7A C22A 119.4(6) . .
C8A C7A C6A 123.3(6) . .
C22A C7A C6A 109.4(5) . .
C7A C8A C25A 120.6(6) . .
C7A C8A C9A 122.5(6) . .
C25A C8A C9A 110.6(6) . .
C8A C9A C1A 115.8(5) . .
C8A C9A C10A 101.9(5) . .
C1A C9A C10A 116.9(4) . .
C11A C10A C26A 119.3(5) . .
C11A C10A C9A 118.2(5) . .
C26A C10A C9A 106.8(4) . .
C10A C11A C12A 121.9(5) . .
C10A C11A C29A 115.4(5) . .
C12A C11A C29A 104.0(4) . .
C2A C12A C13A 119.9(5) . .
C2A C12A C11A 121.9(5) . .
C13A C12A C11A 109.6(5) . .
C14A C13A C30A 119.9(5) . .
C14A C13A C12A 120.7(5) . .
C30A C13A C12A 108.8(5) . .
C13A C14A C15A 118.8(5) . .
C13A C14A C33A 119.3(6) . .
C15A C14A C33A 109.3(5) . .
C3A C15A C14A 120.5(5) . .
C3A C15A C16A 118.6(5) . .
C14A C15A C16A 107.8(5) . .
C17A C16A C15A 119.6(5) . .
C17A C16A C34A 119.8(5) . .
C15A C16A C34A 107.6(6) . .
C16A C17A C37A 120.8(5) . .
C16A C17A C18A 120.0(5) . .
C37A C17A C18A 107.5(5) . .
C4A C18A C17A 120.7(6) . .
C4A C18A C19A 119.1(6) . .
C17A C18A C19A 108.1(5) . .
C20A C19A C18A 120.2(5) . .
C20A C19A C38A 119.7(5) . .
C18A C19A C38A 107.8(5) . .
C19A C20A C21A 121.2(5) . .
C19A C20A C6A 121.2(5) . .
C21A C20A C6A 109.0(5) . .
C40A C21A C20A 120.6(5) . .
C40A C21A C22A 118.9(6) . .
C20A C21A C22A 109.0(5) . .
C23A C22A C21A 120.5(5) . .
C23A C22A C7A 120.6(5) . .
C21A C22A C7A 108.1(5) . .
C22A C23A C24A 120.3(6) . .
C22A C23A C42A 120.8(5) . .
C24A C23A C42A 107.3(6) . .
C25A C24A C23A 119.0(6) . .
C25A C24A C44A 120.1(6) . .
C23A C24A C44A 109.1(5) . .
C24A C25A C8A 120.1(5) . .
C24A C25A C26A 120.7(6) . .
C8A C25A C26A 109.1(5) . .
C27A C26A C25A 119.2(5) . .
C27A C26A C10A 122.4(6) . .
C25A C26A C10A 110.5(6) . .
C26A C27A C28A 119.0(5) . .
C26A C27A C45A 120.2(6) . .
C28A C27A C45A 108.6(4) . .
C29A C28A C27A 120.0(5) . .
C29A C28A C47A 120.3(5) . .
C27A C28A C47A 107.5(5) . .
C28A C29A C30A 120.6(5) . .
C28A C29A C11A 122.7(5) . .
C30A C29A C11A 107.8(5) . .
C31A C30A C13A 121.0(6) . .
C31A C30A C29A 119.6(6) . .
C13A C30A C29A 108.9(5) . .
C30A C31A C48A 119.5(6) . .
C30A C31A C32A 119.6(7) . .
C48A C31A C32A 109.0(6) . .
C33A C32A C31A 119.7(5) . .
C33A C32A C50A 120.5(5) . .
C31A C32A C50A 107.6(6) . .
C32A C33A C34A 119.2(5) . .
C32A C33A C14A 120.6(5) . .
C34A C33A C14A 107.8(5) . .
C35A C34A C33A 121.8(6) . .
C35A C34A C16A 118.9(6) . .
C33A C34A C16A 107.5(5) . .
C34A C35A C36A 121.8(6) . .
C34A C35A C51A 118.9(6) . .
C36A C35A C51A 107.2(5) . .
C37A C36A C53A 118.8(6) . .
C37A C36A C35A 118.8(6) . .
C53A C36A C35A 109.0(6) . .
C36A C37A C38A 119.7(6) . .
C36A C37A C17A 119.9(6) . .
C38A C37A C17A 108.9(5) . .
C39A C38A C37A 121.2(6) . .
C39A C38A C19A 119.5(5) . .
C37A C38A C19A 107.7(5) . .
C38A C39A C40A 120.9(5) . .
C38A C39A C54A 119.0(5) . .
C40A C39A C54A 108.1(5) . .
C21A C40A C41A 120.6(6) . .
C21A C40A C39A 118.0(6) . .
C41A C40A C39A 108.0(5) . .
C42A C41A C40A 120.2(5) . .
C42A C41A C55A 119.4(6) . .
C40A C41A C55A 109.2(5) . .
C41A C42A C43A 119.6(6) . .
C41A C42A C23A 118.9(6) . .
C43A C42A C23A 108.0(5) . .
C57A C43A C42A 121.0(6) . .
C57A C43A C44A 119.8(6) . .
C42A C43A C44A 108.4(6) . .
C45A C44A C24A 118.6(6) . .
C45A C44A C43A 120.2(5) . .
C24A C44A C43A 107.1(6) . .
C44A C45A C46A 120.2(6) . .
C44A C45A C27A 121.1(5) . .
C46A C45A C27A 107.0(6) . .
C58A C46A C45A 120.2(7) . .
C58A C46A C47A 120.2(8) . .
C45A C46A C47A 109.9(8) . .
C48A C47A C46A 121.0(6) . .
C48A C47A C28A 119.3(6) . .
C46A C47A C28A 107.1(6) . .
C47A C48A C31A 120.6(6) . .
C47A C48A C49A 119.8(5) . .
C31A C48A C49A 107.3(6) . .
C59A C49A C50A 120.5(6) . .
C59A C49A C48A 119.7(5) . .
C50A C49A C48A 108.4(5) . .
C51A C50A C49A 119.4(6) . .
C51A C50A C32A 120.2(7) . .
C49A C50A C32A 107.7(5) . .
C50A C51A C52A 119.8(7) . .
C50A C51A C35A 119.5(6) . .
C52A C51A C35A 109.0(6) . .
C60A C52A C51A 121.0(6) . .
C60A C52A C53A 119.2(6) . .
C51A C52A C53A 107.4(6) . .
C54A C53A C36A 121.3(6) . .
C54A C53A C52A 119.6(6) . .
C36A C53A C52A 107.5(6) . .
C53A C54A C39A 120.1(6) . .
C53A C54A C55A 120.7(6) . .
C39A C54A C55A 107.4(5) . .
C56A C55A C41A 121.6(6) . .
C56A C55A C54A 118.5(6) . .
C41A C55A C54A 107.3(6) . .
C55A C56A C60A 120.9(7) . .
C55A C56A C57A 118.3(6) . .
C60A C56A C57A 108.7(8) . .
C43A C57A C58A 120.3(5) . .
C43A C57A C56A 120.0(6) . .
C58A C57A C56A 108.0(6) . .
C46A C58A C57A 119.3(6) . .
C46A C58A C59A 118.1(7) . .
C57A C58A C59A 107.9(5) . .
C49A C59A C60A 119.8(6) . .
C49A C59A C58A 121.2(5) . .
C60A C59A C58A 107.3(5) . .
C52A C60A C56A 121.0(7) . .
C52A C60A C59A 119.4(6) . .
C56A C60A C59A 108.1(6) . .
C2B C1B C5B 102.6 . .
C2B C1B C9B 115.8 . .
C5B C1B C9B 116.7 . .
C2B C1B Co1A 127.67(13) . .
C5B C1B Co1A 122.31(12) . .
C9B C1B Co1A 68.55(12) . .
C3B C2B C12B 118.7 . .
C3B C2B C1B 111.7 . .
C12B C2B C1B 123.3 . .
C15B C3B C2B 121.3 . .
C15B C3B C4B 121.6 . .
C2B C3B C4B 107.8 . .
C18B C4B C3B 119.5 . .
C18B C4B C5B 121.9 . .
C3B C4B C5B 110.4 . .
C6B C5B C4B 117.4 . .
C6B C5B C1B 122.1 . .
C4B C5B C1B 106.6 . .
C5B C6B C20B 118.3 . .
C5B C6B C7B 118.3 . .
C20B C6B C7B 103.6 . .
C8B C7B C22B 119.2 . .
C8B C7B C6B 122.7 . .
C22B C7B C6B 109.9 . .
C7B C8B C25B 119.0 . .
C7B C8B C9B 122.8 . .
C25B C8B C9B 111.5 . .
C8B C9B C10B 102.3 . .
C8B C9B C1B 115.9 . .
C10B C9B C1B 117.4 . .
C8B C9B Co1A 129.72(12) . .
C10B C9B Co1A 122.58(11) . .
C1B C9B Co1A 64.26(12) . .
C11B C10B C26B 117.3 . .
C11B C10B C9B 120.9 . .
C26B C10B C9B 106.3 . .
C10B C11B C29B 118.7 . .
C10B C11B C12B 119.9 . .
C29B C11B C12B 104.3 . .
C13B C12B C2B 118.9 . .
C13B C12B C11B 109.6 . .
C2B C12B C11B 121.3 . .
C14B C13B C30B 120.3 . .
C14B C13B C12B 122.0 . .
C30B C13B C12B 107.9 . .
C13B C14B C15B 119.1 . .
C13B C14B C33B 119.8 . .
C15B C14B C33B 108.3 . .
C3B C15B C14B 119.8 . .
C3B C15B C16B 118.5 . .
C14B C15B C16B 108.7 . .
C17B C16B C34B 121.0 . .
C17B C16B C15B 120.1 . .
C34B C16B C15B 106.5 . .
C16B C17B C37B 120.6 . .
C16B C17B C18B 121.4 . .
C37B C17B C18B 106.5 . .
C4B C18B C19B 119.5 . .
C4B C18B C17B 118.9 . .
C19B C18B C17B 108.8 . .
C20B C19B C18B 119.8 . .
C20B C19B C38B 120.8 . .
C18B C19B C38B 108.3 . .
C19B C20B C21B 119.5 . .
C19B C20B C6B 122.3 . .
C21B C20B C6B 108.9 . .
C40B C21B C22B 120.4 . .
C40B C21B C20B 120.0 . .
C22B C21B C20B 109.1 . .
C23B C22B C21B 120.4 . .
C23B C22B C7B 121.2 . .
C21B C22B C7B 107.7 . .
C22B C23B C24B 119.4 . .
C22B C23B C42B 119.2 . .
C24B C23B C42B 108.7 . .
C25B C24B C23B 119.6 . .
C25B C24B C44B 119.2 . .
C23B C24B C44B 108.4 . .
C24B C25B C8B 121.5 . .
C24B C25B C26B 121.8 . .
C8B C25B C26B 107.1 . .
C27B C26B C25B 118.3 . .
C27B C26B C10B 122.5 . .
C25B C26B C10B 111.8 . .
C26B C27B C45B 120.2 . .
C26B C27B C28B 118.8 . .
C45B C27B C28B 109.0 . .
C29B C28B C27B 119.9 . .
C29B C28B C47B 119.6 . .
C27B C28B C47B 107.1 . .
C28B C29B C30B 120.9 . .
C28B C29B C11B 121.7 . .
C30B C29B C11B 107.9 . .
C31B C30B C13B 120.5 . .
C31B C30B C29B 119.6 . .
C13B C30B C29B 109.9 . .
C30B C31B C32B 118.9 . .
C30B C31B C48B 119.9 . .
C32B C31B C48B 108.7 . .
C33B C32B C50B 121.0 . .
C33B C32B C31B 120.4 . .
C50B C32B C31B 107.6 . .
C32B C33B C34B 119.9 . .
C32B C33B C14B 120.1 . .
C34B C33B C14B 108.0 . .
C35B C34B C33B 120.2 . .
C35B C34B C16B 118.8 . .
C33B C34B C16B 108.4 . .
C34B C35B C36B 120.8 . .
C34B C35B C51B 119.9 . .
C36B C35B C51B 106.9 . .
C37B C36B C35B 120.0 . .
C37B C36B C53B 118.3 . .
C35B C36B C53B 109.5 . .
C36B C37B C17B 118.9 . .
C36B C37B C38B 119.9 . .
C17B C37B C38B 109.4 . .
C39B C38B C37B 120.5 . .
C39B C38B C19B 120.2 . .
C37B C38B C19B 107.0 . .
C38B C39B C40B 119.9 . .
C38B C39B C54B 120.1 . .
C40B C39B C54B 107.4 . .
C21B C40B C41B 118.6 . .
C21B C40B C39B 119.6 . .
C41B C40B C39B 108.9 . .
C42B C41B C55B 121.6 . .
C42B C41B C40B 121.0 . .
C55B C41B C40B 106.4 . .
C41B C42B C43B 120.3 . .
C41B C42B C23B 120.4 . .
C43B C42B C23B 107.4 . .
C57B C43B C42B 120.1 . .
C57B C43B C44B 119.6 . .
C42B C43B C44B 107.9 . .
C45B C44B C24B 119.9 . .
C45B C44B C43B 120.1 . .
C24B C44B C43B 107.5 . .
C44B C45B C27B 120.4 . .
C44B C45B C46B 120.3 . .
C27B C45B C46B 107.2 . .
C58B C46B C47B 120.1 . .
C58B C46B C45B 120.0 . .
C47B C46B C45B 108.9 . .
C48B C47B C46B 120.5 . .
C48B C47B C28B 120.7 . .
C46B C47B C28B 107.8 . .
C47B C48B C31B 119.3 . .
C47B C48B C49B 119.5 . .
C31B C48B C49B 107.7 . .
C59B C49B C48B 119.7 . .
C59B C49B C50B 121.2 . .
C48B C49B C50B 106.7 . .
C51B C50B C32B 119.3 . .
C51B C50B C49B 118.6 . .
C32B C50B C49B 109.3 . .
C50B C51B C52B 119.1 . .
C50B C51B C35B 119.6 . .
C52B C51B C35B 110.3 . .
C60B C52B C51B 122.7 . .
C60B C52B C53B 118.7 . .
C51B C52B C53B 106.0 . .
C54B C53B C36B 122.3 . .
C54B C53B C52B 118.8 . .
C36B C53B C52B 107.3 . .
C53B C54B C55B 122.9 . .
C53B C54B C39B 118.8 . .
C55B C54B C39B 106.3 . .
C54B C55B C41B 111.0 . .
C54B C55B C56B 118.1 . .
C41B C55B C56B 118.1 . .
C60B C56B C57B 110.1 . .
C60B C56B C55B 118.4 . .
C57B C56B C55B 120.1 . .
C43B C57B C56B 119.8 . .
C43B C57B C58B 120.1 . .
C56B C57B C58B 107.4 . .
C46B C58B C57B 119.9 . .
C46B C58B C59B 118.9 . .
C57B C58B C59B 108.7 . .
C49B C59B C58B 121.3 . .
C49B C59B C60B 119.6 . .
C58B C59B C60B 106.9 . .
C52B C60B C56B 123.1 . .
C52B C60B C59B 118.7 . .
C56B C60B C59B 106.8 . .
C62A C61A P1A 115.7(5) . .
C62A C61B P1A 107.1(6) . .
C61A C62A C61B 22.6(5) . .
C61A C62A P2A 114.8(4) . .
C61B C62A P2A 107.0(5) . .
C64A C63A C68A 119.0(3) . .
C64A C63A P1A 118.1(2) . .
C68A C63A P1A 122.9(3) . .
C63A C64A C65A 120.6(4) . .
C66A C65A C64A 119.7(4) . .
C65A C66A C67A 120.4(4) . .
C66A C67A C68A 120.3(4) . .
C63A C68A C67A 120.0(4) . .
C74A C69A C70A 111.8(6) . .
C74A C69A P1A 121.4(4) . .
C70A C69A P1A 125.3(5) . .
C71A C70A C69A 122.6(8) . .
C72A C71A C70A 119.4(10) . .
C73A C72A C71A 118.1(8) . .
C72A C73A C74A 122.8(7) . .
C69A C74A C73A 123.6(6) . .
C74B C69B C70B 109.7(17) . .
C74B C69B C71C 68.3(13) . .
C70B C69B C71C 104.4(9) . .
C74B C69B P1A 135.3(17) . .
C70B C69B P1A 114.2(7) . .
C71C C69B P1A 107.3(6) . .
C71B C70B C69B 125.7(17) . .
C70B C71B C72B 102.2(17) . .
C74C C71C C69B 110.4(11) . .
C74C C71C C74B 72.9(15) . .
C69B C71C C74B 49.4(8) . .
C73B C72B C71B 125.2(13) . .
C73B C72B C74C 30.0(12) . .
C71B C72B C74C 97.8(9) . .
C72B C73B C74C 133.3(18) . .
C72B C73B C74B 113.0(19) . .
C74C C73B C74B 71.9(12) . .
C69B C74B C71C 62.2(10) . .
C69B C74B C73B 119(2) . .
C71C C74B C73B 91(2) . .
C69B C74B C74C 98.9(19) . .
C71C C74B C74C 46.4(11) . .
C73B C74B C74C 46.8(13) . .
C71C C74C C73B 118.5(14) . .
C71C C74C C74B 60.7(11) . .
C73B C74C C74B 61.2(12) . .
C71C C74C C72B 115.4(12) . .
C73B C74C C72B 16.8(7) . .
C74B C74C C72B 66.7(10) . .
C80A C75A C76A 116.0(4) . .
C80A C75A P2A 123.1(4) . .
C76A C75A P2A 120.7(4) . .
C77A C76A C75A 119.2(5) . .
C76A C77A C78A 118.1(6) . .
C79A C78A C77A 121.2(5) . .
C78A C79A C80A 121.3(5) . .
C75A C80A C79A 123.8(5) . .
C80B C75B C76B 117.7(9) . .
C80B C75B P2A 117.8(7) . .
C76B C75B P2A 116.8(6) . .
C77B C76B C75B 117.2(13) . .
C78B C77B C76B 126.2(16) . .
C77B C78B C79B 111.8(11) . .
C80B C79B C78B 119.5(12) . .
C75B C80B C79B 115.1(14) . .
C82A C81A C86A 113.5(10) . .
C82A C81A C86B 120.0(6) . .
C86A C81A C86B 28.7(7) . .
C82A C81A P2A 120.2(3) . .
C86A C81A P2A 123.8(7) . .
C86B C81A P2A 118.3(6) . .
C81A C82A C83A 121.9(4) . .
C84A C83A C82A 120.3(5) . .
C83A C84A C85A 116.1(9) . .
C83A C84A C85B 118.0(8) . .
C85A C84A C85B 32.3(7) . .
C86B C86A C85A 98(2) . .
C86B C86A C81A 82(2) . .
C85A C86A C81A 122.6(12) . .
C86B C86A C85B 67(2) . .
C85A C86A C85B 31.5(8) . .
C81A C86A C85B 113.9(11) . .
C85B C85A C86A 87(2) . .
C85B C85A C84A 82.7(17) . .
C86A C85A C84A 120.5(11) . .
C85B C85A C86B 61.1(17) . .
C86A C85A C86B 25.7(8) . .
C84A C85A C86B 113.9(11) . .
C85A C85B C86B 89.0(18) . .
C85A C85B C84A 65.0(17) . .
C86B C85B C84A 118.7(10) . .
C85A C85B C86A 61.8(16) . .
C86B C85B C86A 27.3(7) . .
C84A C85B C86A 102.4(10) . .
C86A C86B C85B 86(2) . .
C86A C86B C81A 69.4(18) . .
C85B C86B C81A 116.8(10) . .
C86A C86B C85A 56(2) . .
C85B C86B C85A 29.9(6) . .
C81A C86B C85A 102.5(9) . .
C92 C87 C88 121.0(5) . .
C92 C87 Cl1 117.8(4) . .
C88 C87 Cl1 121.2(4) . .
C87 C88 C89 119.8(5) . .
C87 C88 Cl2 120.4(4) . .
C89 C88 Cl2 119.8(4) . .
C88 C89 C90 119.2(6) . .
C91 C90 C89 120.2(5) . .
C92 C91 C90 120.3(6) . .
C91 C92 C87 119.5(6) . .
C92A C87A C88A 118.0(5) . .
C92A C87A Cl3 120.3(4) . .
C88A C87A Cl3 121.7(4) . .
C89A C88A C87A 120.7(5) . .
C89A C88A Cl4 121.1(4) . .
C87A C88A Cl4 118.3(4) . .
C90A C89A C88A 119.5(6) . .
C89A C90A C91A 121.4(5) . .
C92A C91A C90A 115.8(4) . .
C87A C92A C91A 124.6(5) . .
C88B C87B C92B 119.4(5) . .
C88B C87B Cl5 121.1(4) . .
C92B C87B Cl5 119.5(4) . .
C89B C88B C87B 119.5(5) . .
C89B C88B Cl6 119.0(4) . .
C87B C88B Cl6 121.5(5) . .
C88B C89B C90B 120.3(5) . .
C91B C90B C89B 120.6(6) . .
C92B C91B C90B 119.3(5) . .
C91B C92B C87B 120.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C11 2.079(3) 2_765
Co1 C5 2.086(4) .
Co1 C10 2.088(3) 2_765
Co1 C6 2.096(4) .
Co1 P2 2.2740(9) .
Co1 P1 2.2902(10) .
Co1A C1B 1.950(3) .
Co1A C9B 2.015(3) .
Co1A C5A 2.075(5) .
Co1A C6A 2.116(5) .
Co1A P2A 2.2711(10) .
Co1A P1A 2.2784(10) .
P1 C63 1.832(3) .
P1 C69 1.845(4) .
P1 C61 1.850(3) .
P2 C81 1.820(4) .
P2 C62 1.832(4) .
P2 C75 1.842(3) .
P1A C63A 1.829(3) .
P1A C69B 1.836(5) .
P1A C69A 1.836(5) .
P1A C61B 1.858(12) .
P1A C61A 1.900(9) .
P2A C81A 1.825(4) .
P2A C75B 1.838(4) .
P2A C75A 1.838(4) .
P2A C62A 1.843(4) .
Cl1 C87 1.733(5) .
Cl2 C88 1.739(5) .
Cl3 C87A 1.715(5) .
Cl4 C88A 1.737(5) .
Cl5 C87B 1.729(6) .
Cl6 C88B 1.726(5) .
C1 C2 1.493(5) .
C1 C5 1.556(5) .
C1 C9 1.571(4) 2_765
C1 C9 1.588(4) .
C2 C12 1.421(5) .
C2 C3 1.421(4) .
C3 C15 1.409(5) .
C3 C4 1.427(5) .
C4 C18 1.422(5) .
C4 C5 1.462(4) .
C5 C6 1.446(5) .
C6 C20 1.482(4) .
C6 C7 1.483(5) .
C7 C8 1.416(5) .
C7 C22 1.429(5) .
C8 C25 1.421(5) .
C8 C9 1.505(4) .
C9 C10 1.545(5) .
C9 C1 1.571(4) 2_765
C10 C11 1.432(5) .
C10 C26 1.448(4) .
C10 Co1 2.088(3) 2_765
C11 C12 1.486(4) .
C11 C29 1.492(5) .
C11 Co1 2.079(3) 2_765
C12 C13 1.423(5) .
C13 C14 1.399(5) .
C13 C30 1.427(6) .
C14 C15 1.413(6) .
C14 C33 1.444(5) .
C15 C16 1.463(5) .
C16 C17 1.390(5) .
C16 C34 1.450(6) .
C17 C18 1.437(5) .
C17 C37 1.440(5) .
C18 C19 1.446(5) .
C19 C20 1.384(5) .
C19 C38 1.463(5) .
C20 C21 1.433(5) .
C21 C22 1.426(5) .
C21 C40 1.437(5) .
C22 C23 1.397(5) .
C23 C24 1.414(6) .
C23 C42 1.451(5) .
C24 C25 1.407(5) .
C24 C44 1.438(6) .
C25 C26 1.429(5) .
C26 C27 1.414(5) .
C27 C45 1.436(5) .
C27 C28 1.451(6) .
C28 C29 1.366(5) .
C28 C47 1.464(5) .
C29 C30 1.438(5) .
C30 C31 1.424(5) .
C31 C32 1.425(6) .
C31 C48 1.438(6) .
C32 C33 1.405(6) .
C32 C50 1.428(5) .
C33 C34 1.429(6) .
C34 C35 1.413(5) .
C35 C51 1.423(6) .
C35 C36 1.427(6) .
C36 C37 1.427(6) .
C36 C53 1.451(6) .
C37 C38 1.445(5) .
C38 C39 1.371(5) .
C39 C40 1.440(5) .
C39 C54 1.489(6) .
C40 C41 1.435(6) .
C41 C42 1.391(5) .
C41 C55 1.429(6) .
C42 C43 1.433(6) .
C43 C57 1.399(6) .
C43 C44 1.456(5) .
C44 C45 1.389(6) .
C45 C46 1.449(6) .
C46 C58 1.416(6) .
C46 C47 1.437(6) .
C47 C48 1.385(6) .
C48 C49 1.468(5) .
C49 C59 1.382(6) .
C49 C50 1.455(6) .
C50 C51 1.435(6) .
C51 C52 1.435(6) .
C52 C60 1.376(6) .
C52 C53 1.476(6) .
C53 C54 1.366(6) .
C54 C55 1.434(6) .
C55 C56 1.432(6) .
C56 C60 1.423(6) .
C56 C57 1.448(6) .
C57 C58 1.445(6) .
C58 C59 1.437(6) .
C59 C60 1.479(6) .
C61 C62 1.541(5) .
C63 C68 1.389(5) .
C63 C64 1.395(5) .
C64 C65 1.386(6) .
C65 C66 1.386(7) .
C66 C67 1.374(7) .
C67 C68 1.388(5) .
C69 C70 1.382(5) .
C69 C74 1.402(5) .
C70 C71 1.414(6) .
C71 C72 1.377(7) .
C72 C73 1.379(7) .
C73 C74 1.398(5) .
C75 C76 1.390(6) .
C75 C80 1.396(5) .
C76 C77 1.393(6) .
C77 C78 1.376(8) .
C78 C79 1.354(7) .
C79 C80 1.392(5) .
C81 C82 1.378(6) .
C81 C86 1.394(7) .
C82 C83 1.386(7) .
C83 C84 1.372(9) .
C84 C85 1.379(9) .
C85 C86 1.376(6) .
C1A C2A 1.502(7) .
C1A C9A 1.581(7) .
C1A C5A 1.586(7) .
C2A C12A 1.389(10) .
C2A C3A 1.428(8) .
C3A C15A 1.397(7) .
C3A C4A 1.441(7) .
C4A C18A 1.367(8) .
C4A C5A 1.449(7) .
C5A C6A 1.416(7) .
C6A C7A 1.482(8) .
C6A C20A 1.515(7) .
C7A C8A 1.363(9) .
C7A C22A 1.447(8) .
C8A C25A 1.429(8) .
C8A C9A 1.516(8) .
C9A C10A 1.603(8) .
C10A C11A 1.434(7) .
C10A C26A 1.446(8) .
C11A C12A 1.476(8) .
C11A C29A 1.512(8) .
C12A C13A 1.442(7) .
C13A C14A 1.401(7) .
C13A C30A 1.417(9) .
C14A C15A 1.423(9) .
C14A C33A 1.457(8) .
C15A C16A 1.463(8) .
C16A C17A 1.393(8) .
C16A C34A 1.472(10) .
C17A C37A 1.452(7) .
C17A C18A 1.457(8) .
C18A C19A 1.457(8) .
C19A C20A 1.368(7) .
C19A C38A 1.461(8) .
C20A C21A 1.421(8) .
C21A C40A 1.414(8) .
C21A C22A 1.445(7) .
C22A C23A 1.376(10) .
C23A C24A 1.426(8) .
C23A C42A 1.465(9) .
C24A C25A 1.406(7) .
C24A C44A 1.447(10) .
C25A C26A 1.444(8) .
C26A C27A 1.387(8) .
C27A C28A 1.442(8) .
C27A C45A 1.452(7) .
C28A C29A 1.362(9) .
C28A C47A 1.461(8) .
C29A C30A 1.457(8) .
C30A C31A 1.400(9) .
C31A C48A 1.444(10) .
C31A C32A 1.448(9) .
C32A C33A 1.378(9) .
C32A C50A 1.457(8) .
C33A C34A 1.446(9) .
C34A C35A 1.395(8) .
C35A C36A 1.453(8) .
C35A C51A 1.459(9) .
C36A C37A 1.415(9) .
C36A C53A 1.441(10) .
C37A C38A 1.442(8) .
C38A C39A 1.384(9) .
C39A C40A 1.454(8) .
C39A C54A 1.459(9) .
C40A C41A 1.438(9) .
C41A C42A 1.396(8) .
C41A C55A 1.447(8) .
C42A C43A 1.431(10) .
C43A C57A 1.390(9) .
C43A C44A 1.451(8) .
C44A C45A 1.395(8) .
C45A C46A 1.430(11) .
C46A C58A 1.410(12) .
C46A C47A 1.434(10) .
C47A C48A 1.391(8) .
C48A C49A 1.457(7) .
C49A C59A 1.375(9) .
C49A C50A 1.451(10) .
C50A C51A 1.399(9) .
C51A C52A 1.440(9) .
C52A C60A 1.372(9) .
C52A C53A 1.480(9) .
C53A C54A 1.379(8) .
C54A C55A 1.473(9) .
C55A C56A 1.385(12) .
C56A C60A 1.443(10) .
C56A C57A 1.461(9) .
C57A C58A 1.453(9) .
C58A C59A 1.475(9) .
C59A C60A 1.471(8) .
C1B C2B 1.4894 .
C1B C5B 1.5482 .
C1B C9B 1.5877 .
C2B C3B 1.4215 .
C2B C12B 1.4265 .
C3B C15B 1.4135 .
C3B C4B 1.4235 .
C4B C18B 1.4134 .
C4B C5B 1.4681 .
C5B C6B 1.4498 .
C6B C20B 1.4776 .
C6B C7B 1.4882 .
C7B C8B 1.4163 .
C7B C22B 1.4299 .
C8B C25B 1.4205 .
C8B C9B 1.5040 .
C9B C10B 1.5518 .
C10B C11B 1.4408 .
C10B C26B 1.4460 .
C11B C29B 1.4832 .
C11B C12B 1.4948 .
C12B C13B 1.4251 .
C13B C14B 1.3999 .
C13B C30B 1.4226 .
C14B C15B 1.4160 .
C14B C33B 1.4400 .
C15B C16B 1.4543 .
C16B C17B 1.3727 .
C16B C34B 1.4497 .
C17B C37B 1.4500 .
C17B C18B 1.4563 .
C18B C19B 1.4423 .
C19B C20B 1.3841 .
C19B C38B 1.4534 .
C20B C21B 1.4420 .
C21B C40B 1.4166 .
C21B C22B 1.4231 .
C22B C23B 1.4103 .
C23B C24B 1.4127 .
C23B C42B 1.4396 .
C24B C25B 1.4086 .
C24B C44B 1.4380 .
C25B C26B 1.4225 .
C26B C27B 1.4148 .
C27B C45B 1.4475 .
C27B C28B 1.4554 .
C28B C29B 1.3705 .
C28B C47B 1.4618 .
C29B C30B 1.4430 .
C30B C31B 1.4098 .
C31B C32B 1.4480 .
C31B C48B 1.4539 .
C32B C33B 1.3906 .
C32B C50B 1.4263 .
C33B C34B 1.4294 .
C34B C35B 1.4079 .
C35B C36B 1.4264 .
C35B C51B 1.4349 .
C36B C37B 1.4219 .
C36B C53B 1.4390 .
C37B C38B 1.4520 .
C38B C39B 1.3766 .
C39B C40B 1.4521 .
C39B C54B 1.4695 .
C40B C41B 1.4437 .
C41B C42B 1.3823 .
C41B C55B 1.4361 .
C42B C43B 1.4376 .
C43B C57B 1.4073 .
C43B C44B 1.4439 .
C44B C45B 1.3867 .
C45B C46B 1.4503 .
C46B C58B 1.3897 .
C46B C47B 1.4472 .
C47B C48B 1.3864 .
C48B C49B 1.4554 .
C49B C59B 1.3716 .
C49B C50B 1.4686 .
C50B C51B 1.4229 .
C51B C52B 1.4335 .
C52B C60B 1.3704 .
C52B C53B 1.4750 .
C53B C54B 1.3823 .
C54B C55B 1.4296 .
C55B C56B 1.4436 .
C56B C60B 1.4341 .
C56B C57B 1.4366 .
C57B C58B 1.4458 .
C58B C59B 1.4561 .
C59B C60B 1.4863 .
C61A C62A 1.458(12) .
C61B C62A 1.685(15) .
C63A C64A 1.383(5) .
C63A C68A 1.392(5) .
C64A C65A 1.405(5) .
C65A C66A 1.366(7) .
C66A C67A 1.377(8) .
C67A C68A 1.396(6) .
C69A C74A 1.322(7) .
C69A C70A 1.419(12) .
C70A C71A 1.391(14) .
C71A C72A 1.334(12) .
C72A C73A 1.301(12) .
C73A C74A 1.362(9) .
C69B C74B 1.347(19) .
C69B C70B 1.562(19) .
C69B C71C 1.569(13) .
C70B C71B 1.48(3) .
C71B C72B 1.78(3) .
C71C C74C 1.37(2) .
C71C C74B 1.65(3) .
C72B C73B 0.800(13) .
C72B C74C 2.020(19) .
C73B C74C 1.39(2) .
C73B C74B 1.67(4) .
C74B C74C 1.81(4) .
C75A C80A 1.315(6) .
C75A C76A 1.504(8) .
C76A C77A 1.379(9) .
C77A C78A 1.443(9) .
C78A C79A 1.280(9) .
C79A C80A 1.395(7) .
C75B C80B 1.380(13) .
C75B C76B 1.411(17) .
C76B C77B 1.41(2) .
C77B C78B 1.241(18) .
C78B C79B 1.57(2) .
C79B C80B 1.43(2) .
C81A C82A 1.377(6) .
C81A C86A 1.382(16) .
C81A C86B 1.461(13) .
C82A C83A 1.381(6) .
C83A C84A 1.363(7) .
C84A C85A 1.367(17) .
C84A C85B 1.496(17) .
C86A C86B 0.708(17) .
C86A C85A 1.36(2) .
C86A C85B 1.54(2) .
C85A C85B 0.806(18) .
C85A C86B 1.62(2) .
C85B C86B 1.417(17) .
C87 C92 1.373(7) .
C87 C88 1.375(6) .
C88 C89 1.379(7) .
C89 C90 1.388(10) .
C90 C91 1.378(10) .
C91 C92 1.369(10) .
C87A C92A 1.358(7) .
C87A C88A 1.421(7) .
C88A C89A 1.377(9) .
C89A C90A 1.375(9) .
C90A C91A 1.443(8) .
C91A C92A 1.373(7) .
C87B C88B 1.377(7) .
C87B C92B 1.408(8) .
C88B C89B 1.374(8) .
C89B C90B 1.384(8) .
C90B C91B 1.376(8) .
C91B C92B 1.357(9) .
