#------------------------------------------------------------------------------
#$Date: 2019-11-25 18:25:30 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/12/4131282.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_4131282
loop_
_publ_author_name
'Vollmer, Matthew V.'
'Xie, Jing'
'Lu, Connie C.'
_publ_section_title
;
 Stable Dihydrogen Complexes of Cobalt(-I) Suggest an Inverse
 trans-Influence of Lewis Acidic Group 13 Metalloligands.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6570
_journal_page_last               6573
_journal_paper_doi               10.1021/jacs.7b02870
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C39 H60 Co In N4 P3, C16 H29.30 Li O4, 0.325(C6 H14), 0.175(C6 H6)'
_chemical_formula_sum            'C58 H94.9 Co In Li N4 O4 P3'
_chemical_formula_weight         1185.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.560(8)
_cell_angle_beta                 90.383(10)
_cell_angle_gamma                103.728(10)
_cell_formula_units_Z            2
_cell_length_a                   11.409(2)
_cell_length_b                   12.130(2)
_cell_length_c                   23.099(4)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      61.036
_cell_measurement_theta_min      4.597
_cell_volume                     3067.8(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  BrukerPhoton
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.298
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   North1962
_exptl_crystal_colour            yellow
_exptl_crystal_description       plate
_exptl_crystal_F_000             1253.80
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         18676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+7.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14117
_reflns_number_total             18676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b02870_si_001.cif
_cod_data_source_block           mo_17004_0m_a
_cod_original_cell_volume        3067.9(10)
_cod_original_formula_sum        'C58 H94.90 Co In Li N4 O4 P3'
_cod_database_code               4131282
_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   0.927
_shelx_estimated_absorpt_t_max   0.963
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
In01 In 0.62376(2) 0.32390(2) 0.25107(2) 0.01662(5) Uani 1 1 d . . . . .
Co02 Co 0.58065(4) 0.39924(3) 0.35168(2) 0.01774(8) Uani 1 1 d . . . . .
P003 P 0.40034(7) 0.37823(7) 0.31051(3) 0.01966(15) Uani 1 1 d . . . . .
P004 P 0.72681(7) 0.54538(6) 0.33624(3) 0.01953(15) Uani 1 1 d . . . . .
P005 P 0.63068(7) 0.24391(7) 0.37115(3) 0.02027(15) Uani 1 1 d . . . . .
N008 N 0.6665(2) 0.24711(18) 0.15029(9) 0.0123(4) Uani 1 1 d . . . . .
N8 N 0.7811(2) 0.4405(2) 0.22806(10) 0.0180(5) Uani 1 1 d . . . . .
N009 N 0.4691(2) 0.3185(2) 0.19760(10) 0.0192(5) Uani 1 1 d . . . . .
O00A O 0.1640(2) 0.9415(2) 0.09508(11) 0.0378(6) Uani 1 1 d . . . . .
O00B O -0.0122(3) 0.9323(2) 0.19346(13) 0.0515(8) Uani 1 1 d . . . . .
C00C C 0.5897(3) 0.2926(2) 0.11375(12) 0.0185(5) Uani 1 1 d . . . . .
C00D C 0.8509(3) 0.3959(2) 0.18788(12) 0.0185(5) Uani 1 1 d . . . . .
C00E C 0.6306(3) 0.1197(3) 0.31001(12) 0.0218(6) Uani 1 1 d . . . . .
H00A H 0.6921 0.0792 0.3199 0.026 Uiso 1 1 calc R U . . .
H00B H 0.5507 0.0644 0.3068 0.026 Uiso 1 1 calc R U . . .
C00F C 0.8387(3) 0.5262(3) 0.27675(12) 0.0211(6) Uani 1 1 d . . . . .
H00C H 0.8708 0.6003 0.2627 0.025 Uiso 1 1 calc R U . . .
H00D H 0.9073 0.5023 0.2933 0.025 Uiso 1 1 calc R U . . .
C00G C 0.6023(3) 0.0473(3) 0.09722(13) 0.0221(6) Uani 1 1 d . . . . .
H00G H 0.6004 0.0769 0.0615 0.027 Uiso 1 1 calc R U . . .
C00H C 0.6132(3) 0.3015(2) 0.05579(12) 0.0207(6) Uani 1 1 d . . . . .
H00H H 0.6807 0.2772 0.0393 0.025 Uiso 1 1 calc R U . . .
O00I O 0.1718(3) 0.7735(3) 0.18215(17) 0.0612(9) Uani 1 1 d . . . . .
O00J O -0.0546(3) 0.7304(2) 0.09166(16) 0.0577(9) Uani 1 1 d . . . . .
C00K C 0.7962(3) 0.2945(2) 0.14724(12) 0.0184(5) Uani 1 1 d . . . . .
C00L C 0.4892(3) 0.3292(2) 0.14033(12) 0.0187(5) Uani 1 1 d . . . . .
C00M C 0.3208(3) 0.4968(3) 0.33248(13) 0.0256(6) Uani 1 1 d . . . . .
H00M H 0.3675 0.5639 0.3152 0.031 Uiso 1 1 calc R U . . .
C00N C 0.5295(3) 0.1544(3) 0.41979(13) 0.0272(7) Uani 1 1 d . . . . .
H00N H 0.4501 0.1249 0.3974 0.033 Uiso 1 1 calc R U . . .
C00O C 0.6311(3) 0.0813(2) 0.20426(12) 0.0197(5) Uani 1 1 d . . . . .
C00P C 0.6313(3) 0.1226(2) 0.14903(12) 0.0193(5) Uani 1 1 d . . . . .
C00Q C 0.3810(3) 0.3716(3) 0.22797(12) 0.0223(6) Uani 1 1 d . . . . .
H00E H 0.2986 0.3268 0.2144 0.027 Uiso 1 1 calc R U . . .
H00F H 0.3909 0.4503 0.2187 0.027 Uiso 1 1 calc R U . . .
C00R C 0.9759(3) 0.4404(3) 0.18295(13) 0.0242(6) Uani 1 1 d . . . . .
H00R H 1.0157 0.5086 0.2081 0.029 Uiso 1 1 calc R U . . .
C00S C 0.6040(3) -0.0395(3) 0.20179(13) 0.0233(6) Uani 1 1 d . . . . .
H00S H 0.6032 -0.0707 0.2372 0.028 Uiso 1 1 calc R U . . .
C00T C 0.8653(3) 0.2420(3) 0.10791(13) 0.0232(6) Uani 1 1 d . . . . .
H00T H 0.8278 0.1733 0.0826 0.028 Uiso 1 1 calc R U . . .
C00U C 0.5406(3) 0.3451(3) 0.02103(13) 0.0255(6) Uani 1 1 d . . . . .
H00U H 0.5575 0.3499 -0.0189 0.031 Uiso 1 1 calc R U . . .
C00V C 0.5017(4) 0.2212(3) 0.47758(14) 0.0336(8) Uani 1 1 d . . . . .
H00I H 0.4815 0.2921 0.4701 0.050 Uiso 1 1 calc R U . . .
H00J H 0.5726 0.2403 0.5047 0.050 Uiso 1 1 calc R U . . .
H00K H 0.4332 0.1740 0.4950 0.050 Uiso 1 1 calc R U . . .
C00W C 0.4430(3) 0.3815(3) 0.04584(14) 0.0273(7) Uani 1 1 d . . . . .
H00W H 0.3930 0.4118 0.0226 0.033 Uiso 1 1 calc R U . . .
C00X C 0.5786(3) -0.1135(3) 0.14877(14) 0.0255(6) Uani 1 1 d . . . . .
H00X H 0.5631 -0.1940 0.1486 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.6918(3) 0.6777(3) 0.31374(14) 0.0254(6) Uani 1 1 d . . . . .
H00Y H 0.7705 0.7335 0.3102 0.030 Uiso 1 1 calc R U . . .
C00Z C 0.6270(3) 0.6470(3) 0.25321(15) 0.0297(7) Uani 1 1 d . . . . .
H00L H 0.6172 0.7172 0.2397 0.044 Uiso 1 1 calc R U . . .
H00O H 0.5474 0.5954 0.2557 0.044 Uiso 1 1 calc R U . . .
H00P H 0.6749 0.6086 0.2255 0.044 Uiso 1 1 calc R U . . .
C010 C 0.8429(3) 0.6103(3) 0.39841(13) 0.0274(7) Uani 1 1 d . . . . .
H010 H 0.8841 0.5482 0.4039 0.033 Uiso 1 1 calc R U . . .
C011 C 0.5755(3) -0.0717(3) 0.09618(13) 0.0251(6) Uani 1 1 d . . . . .
H011 H 0.5555 -0.1228 0.0602 0.030 Uiso 1 1 calc R U . . .
C012 C 0.7844(3) 0.2534(3) 0.40411(13) 0.0271(7) Uani 1 1 d . . . . .
H012 H 0.7885 0.1739 0.4092 0.032 Uiso 1 1 calc R U . . .
C013 C 0.4171(3) 0.3742(3) 0.10420(13) 0.0249(6) Uani 1 1 d . . . . .
H013 H 0.3499 0.3998 0.1201 0.030 Uiso 1 1 calc R U . . .
C014 C 0.8820(3) 0.2959(3) 0.36205(15) 0.0315(7) Uani 1 1 d . . . . .
H01A H 0.8580 0.2551 0.3223 0.047 Uiso 1 1 calc R U . . .
H01B H 0.9586 0.2813 0.3744 0.047 Uiso 1 1 calc R U . . .
H01C H 0.8921 0.3785 0.3625 0.047 Uiso 1 1 calc R U . . .
C015 C 0.9884(3) 0.2881(3) 0.10483(14) 0.0293(7) Uani 1 1 d . . . . .
H015 H 1.0346 0.2520 0.0774 0.035 Uiso 1 1 calc R U . . .
C016 C 0.8100(4) 0.3283(3) 0.46440(14) 0.0361(8) Uani 1 1 d . . . . .
H01D H 0.8964 0.3446 0.4751 0.054 Uiso 1 1 calc R U . . .
H01E H 0.7634 0.2877 0.4936 0.054 Uiso 1 1 calc R U . . .
H01F H 0.7866 0.4007 0.4631 0.054 Uiso 1 1 calc R U . . .
C017 C 1.0426(3) 0.3874(3) 0.14226(15) 0.0288(7) Uani 1 1 d . . . . .
H017 H 1.1266 0.4199 0.1402 0.035 Uiso 1 1 calc R U . . .
C018 C 0.3243(3) 0.5390(3) 0.39858(14) 0.0350(8) Uani 1 1 d . . . . .
H01G H 0.2963 0.6100 0.4056 0.052 Uiso 1 1 calc R U . . .
H01H H 0.4072 0.5538 0.4147 0.052 Uiso 1 1 calc R U . . .
H01I H 0.2716 0.4802 0.4177 0.052 Uiso 1 1 calc R U . . .
C019 C 0.2760(3) 0.2475(3) 0.31558(14) 0.0277(7) Uani 1 1 d . . . . .
H019 H 0.2030 0.2565 0.2943 0.033 Uiso 1 1 calc R U . . .
C01A C 0.5684(4) 0.0474(3) 0.43218(16) 0.0430(10) Uani 1 1 d . . . . .
H01J H 0.5894 0.0061 0.3955 0.065 Uiso 1 1 calc R U . . .
H01K H 0.5018 -0.0029 0.4493 0.065 Uiso 1 1 calc R U . . .
H01L H 0.6387 0.0704 0.4597 0.065 Uiso 1 1 calc R U . . .
C01B C 0.6184(4) 0.7379(3) 0.35768(16) 0.0362(8) Uani 1 1 d . . . . .
H01M H 0.5881 0.7943 0.3395 0.054 Uiso 1 1 calc R U . . .
H01N H 0.6700 0.7771 0.3923 0.054 Uiso 1 1 calc R U . . .
H01O H 0.5502 0.6809 0.3694 0.054 Uiso 1 1 calc R U . . .
C01C C 0.7891(3) 0.6411(3) 0.45763(14) 0.0360(8) Uani 1 1 d . . . . .
H01P H 0.7624 0.7122 0.4580 0.054 Uiso 1 1 calc R U . . .
H01Q H 0.8506 0.6519 0.4892 0.054 Uiso 1 1 calc R U . . .
H01R H 0.7200 0.5788 0.4635 0.054 Uiso 1 1 calc R U . . .
C01D C 0.1905(3) 0.4748(3) 0.30764(16) 0.0326(7) Uani 1 1 d . . . . .
H01S H 0.1870 0.4450 0.2657 0.049 Uiso 1 1 calc R U . . .
H01T H 0.1643 0.5468 0.3135 0.049 Uiso 1 1 calc R U . . .
H01U H 0.1370 0.4184 0.3280 0.049 Uiso 1 1 calc R U . . .
C01E C 0.3083(3) 0.1398(3) 0.28410(16) 0.0344(8) Uani 1 1 d . . . . .
H01V H 0.2397 0.0735 0.2842 0.052 Uiso 1 1 calc R U . . .
H01W H 0.3786 0.1270 0.3043 0.052 Uiso 1 1 calc R U . . .
H01X H 0.3274 0.1495 0.2436 0.052 Uiso 1 1 calc R U . . .
C01F C 0.2412(3) 0.2349(3) 0.37878(16) 0.0368(8) Uani 1 1 d . . . . .
H01Y H 0.2012 0.2954 0.3944 0.055 Uiso 1 1 calc R U . . .
H01Z H 0.3141 0.2416 0.4030 0.055 Uiso 1 1 calc R U . . .
H014 H 0.1861 0.1596 0.3793 0.055 Uiso 1 1 calc R U . . .
C01G C 0.3186(3) 1.0611(4) 0.05175(16) 0.0409(5) Uani 1 1 d . . . . .
H016 H 0.3730 1.1390 0.0566 0.049 Uiso 1 1 calc R U . . .
H018 H 0.3608 1.0054 0.0309 0.049 Uiso 1 1 calc R U . . .
C01H C 0.2764(3) 1.0285(4) 0.10995(16) 0.0409(5) Uani 1 1 d . . . . .
H020 H 0.3364 0.9969 0.1290 0.049 Uiso 1 1 calc R U . . .
H021 H 0.2624 1.0957 0.1365 0.049 Uiso 1 1 calc R U . . .
C01I C 0.9437(4) 0.7116(3) 0.38680(16) 0.0419(9) Uani 1 1 d . . . . .
H022 H 0.9819 0.6900 0.3503 0.063 Uiso 1 1 calc R U . . .
H023 H 1.0042 0.7324 0.4194 0.063 Uiso 1 1 calc R U . . .
H024 H 0.9097 0.7774 0.3832 0.063 Uiso 1 1 calc R U . . .
C01J C -0.1569(4) 0.5451(4) 0.0473(2) 0.0478(5) Uani 1 1 d . . . . .
H025 H -0.1508 0.4680 0.0541 0.057 Uiso 1 1 calc R U . . .
H026 H -0.1894 0.5393 0.0068 0.057 Uiso 1 1 calc R U . . .
C01K C -0.2375(4) 0.5930(4) 0.09158(19) 0.0478(5) Uani 1 1 d . . . . .
C01L C 0.2023(3) 1.0571(4) 0.01990(16) 0.0409(5) Uani 1 1 d . . . . .
H028 H 0.2100 1.0431 -0.0231 0.049 Uiso 1 1 calc R U . . .
H029 H 0.1766 1.1296 0.0307 0.049 Uiso 1 1 calc R U . . .
C01N C -0.0359(4) 0.6286(4) 0.0567(2) 0.0478(5) Uani 1 1 d . . . . .
H02C H 0.0215 0.5963 0.0772 0.057 Uiso 1 1 calc R U . . .
H02D H -0.0028 0.6461 0.0187 0.057 Uiso 1 1 calc R U . . .
C01P C 0.1147(3) 0.9581(4) 0.04015(16) 0.0409(5) Uani 1 1 d . . . . .
H02G H 0.0347 0.9756 0.0456 0.049 Uiso 1 1 calc R U . . .
H02H H 0.1050 0.8878 0.0108 0.049 Uiso 1 1 calc R U . . .
C01Q C 0.2554(5) 0.7161(5) 0.1517(3) 0.0746(9) Uani 1 1 d . . . . .
H02I H 0.3143 0.7700 0.1316 0.090 Uiso 1 1 calc R U . . .
H02J H 0.2121 0.6511 0.1222 0.090 Uiso 1 1 calc R U . . .
C01R C 0.3178(5) 0.7608(5) 0.2507(3) 0.0746(9) Uani 1 1 d . . . . .
H02K H 0.3838 0.8304 0.2504 0.090 Uiso 1 1 calc R U . . .
H02L H 0.3257 0.7293 0.2873 0.090 Uiso 1 1 calc R U . . .
C01T C 0.3182(5) 0.6737(5) 0.1982(3) 0.0746(9) Uani 1 1 d . . . . .
H02N H 0.2734 0.5962 0.2046 0.090 Uiso 1 1 calc R U . . .
H02O H 0.4017 0.6713 0.1877 0.090 Uiso 1 1 calc R U . . .
C01U C 0.1938(5) 0.7868(5) 0.2442(3) 0.0746(9) Uani 1 1 d . . . . .
H02P H 0.1311 0.7323 0.2620 0.090 Uiso 1 1 calc R U . . .
H02Q H 0.1953 0.8661 0.2630 0.090 Uiso 1 1 calc R U . . .
N41 N 0.6561(2) 0.1588(2) 0.25456(10) 0.0201(5) Uani 1 1 d . . . . .
Li1Y Li 0.0673(6) 0.8411(5) 0.1417(3) 0.0385(15) Uani 1 1 d . . . . .
C32 C -0.1847(6) 0.7160(6) 0.0936(3) 0.0478(5) Uani 0.650(4) 1 d . . P A 1
H32A H -0.2156 0.7438 0.0598 0.057 Uiso 0.650(4) 1 calc R U P A 1
H32B H -0.2055 0.7599 0.1301 0.057 Uiso 0.650(4) 1 calc R U P A 1
C4 C -0.0482(9) 1.0295(8) 0.1746(4) 0.0474(8) Uani 0.650(4) 1 d . . P A 1
H4A H -0.1308 1.0051 0.1563 0.057 Uiso 0.650(4) 1 calc R U P A 1
H4B H 0.0081 1.0631 0.1459 0.057 Uiso 0.650(4) 1 calc R U P A 1
C3 C -0.0437(8) 1.1171(6) 0.2304(3) 0.0474(8) Uani 0.650(4) 1 d . . P A 1
H3A H 0.0334 1.1766 0.2347 0.057 Uiso 0.650(4) 1 calc R U P A 1
H3B H -0.1116 1.1549 0.2300 0.057 Uiso 0.650(4) 1 calc R U P A 1
C2 C -0.0540(7) 1.0460(6) 0.2785(3) 0.0474(8) Uani 0.650(4) 1 d . . P A 1
H2A H 0.0185 1.0726 0.3053 0.057 Uiso 0.650(4) 1 calc R U P A 1
H2B H -0.1260 1.0522 0.3013 0.057 Uiso 0.650(4) 1 calc R U P A 1
C1 C -0.0649(8) 0.9282(6) 0.2511(3) 0.0474(8) Uani 0.650(4) 1 d . . P A 1
H1A H -0.1508 0.8859 0.2467 0.057 Uiso 0.650(4) 1 calc R U P A 1
H1B H -0.0211 0.8889 0.2754 0.057 Uiso 0.650(4) 1 calc R U P A 1
C47 C 1.0415(10) 1.0082(10) 0.4777(6) 0.0903(17) Uani 0.650(4) 1 d . . P A 1
H47A H 1.0758 1.0915 0.4788 0.108 Uiso 0.650(4) 1 calc R U P A 1
H47B H 0.9983 0.9777 0.4392 0.108 Uiso 0.650(4) 1 calc R U P A 1
C46 C 1.2174(9) 0.9358(8) 0.4273(5) 0.0903(17) Uani 0.650(4) 1 d . . P A 1
H46A H 1.1637 0.8925 0.3941 0.135 Uiso 0.650(4) 1 calc R U P A 1
H46B H 1.2783 0.8940 0.4348 0.135 Uiso 0.650(4) 1 calc R U P A 1
H46C H 1.2577 1.0116 0.4181 0.135 Uiso 0.650(4) 1 calc R U P A 1
C42 C 1.1413(10) 0.9507(9) 0.4835(5) 0.0903(17) Uani 0.650(4) 1 d . . P A 1
H42A H 1.1067 0.8738 0.4940 0.108 Uiso 0.650(4) 1 calc R U P A 1
H42B H 1.1967 0.9955 0.5164 0.108 Uiso 0.650(4) 1 calc R U P A 1
C34 C -0.1624(11) 0.6854(11) 0.1345(6) 0.0478(5) Uani 0.350(4) 1 d . . P A 2
H34A H -0.1329 0.6555 0.1680 0.650(4) Uiso 0.350(4) 1 calc R U P A 2
H34B H -0.2051 0.7455 0.1491 0.650(4) Uiso 0.350(4) 1 calc R U P A 2
C8 C -0.0871(14) 0.8919(12) 0.2378(6) 0.0474(8) Uani 0.350(4) 1 d . . P A 2
H8 H -0.1285 0.8147 0.2393 0.057 Uiso 0.350(4) 1 calc R U P A 2
C7 C -0.0885(13) 0.9911(12) 0.2802(6) 0.0474(8) Uani 0.350(4) 1 d . . P A 2
H7 H -0.1025 0.9931 0.3208 0.057 Uiso 0.350(4) 1 calc R U P A 2
C6 C -0.0633(14) 1.0906(12) 0.2469(6) 0.0474(8) Uani 0.350(4) 1 d . . P A 2
H6A H 0.0003 1.1549 0.2677 0.057 Uiso 0.350(4) 1 calc R U P A 2
H6B H -0.1372 1.1182 0.2418 0.057 Uiso 0.350(4) 1 calc R U P A 2
C5 C -0.0214(16) 1.0441(15) 0.1881(7) 0.0474(8) Uani 0.350(4) 1 d . . P A 2
H5A H -0.0807 1.0422 0.1563 0.057 Uiso 0.350(4) 1 calc R U P A 2
H5B H 0.0578 1.0922 0.1797 0.057 Uiso 0.350(4) 1 calc R U P A 2
C57 C 0.900(2) 0.989(2) 0.5146(11) 0.0903(17) Uani 0.350(4) 1 d . . P A 2
H57 H 0.8281 0.9225 0.5047 0.108 Uiso 0.350(4) 1 calc R U P A 2
C56 C 0.9674(19) 1.0430(16) 0.4590(9) 0.0903(17) Uani 0.350(4) 1 d . . P A 2
H56 H 0.9700 1.1251 0.4564 0.108 Uiso 0.350(4) 1 calc R U P A 2
C55 C 1.0490(18) 0.9931(15) 0.4273(11) 0.0903(17) Uani 0.350(4) 1 d . . P A 2
H55 H 1.0631 0.9632 0.3883 0.108 Uiso 0.350(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N009 In01 N8 112.27(9) . .
N009 In01 N41 113.55(10) . .
N8 In01 N41 111.41(10) . .
N009 In01 Co02 106.31(6) . .
N8 In01 Co02 106.56(6) . .
N41 In01 Co02 106.14(6) . .
N009 In01 N008 73.69(8) . .
N8 In01 N008 73.74(8) . .
N41 In01 N008 73.55(8) . .
Co02 In01 N008 179.64(5) . .
P005 Co02 P004 117.91(4) . .
P005 Co02 P003 117.62(4) . .
P004 Co02 P003 118.77(4) . .
P005 Co02 In01 82.38(2) . .
P004 Co02 In01 81.78(3) . .
P003 Co02 In01 81.87(3) . .
C019 P003 C00M 101.24(15) . .
C019 P003 C00Q 95.76(14) . .
C00M P003 C00Q 96.75(14) . .
C019 P003 Co02 120.88(12) . .
C00M P003 Co02 117.02(11) . .
C00Q P003 Co02 120.38(10) . .
C00Y P004 C010 101.57(15) . .
C00Y P004 C00F 95.86(14) . .
C010 P004 C00F 96.68(14) . .
C00Y P004 Co02 120.80(11) . .
C010 P004 Co02 116.74(11) . .
C00F P004 Co02 120.46(10) . .
C012 P005 C00N 101.63(15) . .
C012 P005 C00E 96.59(14) . .
C00N P005 C00E 95.60(13) . .
C012 P005 Co02 120.45(11) . .
C00N P005 Co02 117.39(11) . .
C00E P005 Co02 120.35(10) . .
C00K N008 C00C 115.1(2) . .
C00K N008 C00P 114.5(2) . .
C00C N008 C00P 115.1(2) . .
C00K N008 In01 103.17(15) . .
C00C N008 In01 103.27(15) . .
C00P N008 In01 103.29(15) . .
C00D N8 C00F 119.2(2) . .
C00D N8 In01 116.36(18) . .
C00F N8 In01 113.37(17) . .
C00L N009 C00Q 119.6(2) . .
C00L N009 In01 116.09(19) . .
C00Q N009 In01 113.77(17) . .
C01P O00A C01H 108.4(3) . .
C01P O00A Li1Y 119.8(3) . .
C01H O00A Li1Y 130.4(3) . .
C8 O00B C5 109.2(10) . .
C4 O00B C1 102.4(5) . .
C8 O00B Li1Y 124.5(6) . .
C5 O00B Li1Y 125.5(8) . .
C4 O00B Li1Y 120.1(4) . .
C1 O00B Li1Y 137.1(4) . .
C00H C00C C00L 120.7(3) . .
C00H C00C N008 121.6(3) . .
C00L C00C N008 117.7(2) . .
N8 C00D C00R 125.1(3) . .
N8 C00D C00K 118.9(3) . .
C00R C00D C00K 116.0(3) . .
N41 C00E P005 111.7(2) . .
N41 C00E H00A 109.3 . .
P005 C00E H00A 109.3 . .
N41 C00E H00B 109.3 . .
P005 C00E H00B 109.3 . .
H00A C00E H00B 107.9 . .
N8 C00F P004 110.75(19) . .
N8 C00F H00C 109.5 . .
P004 C00F H00C 109.5 . .
N8 C00F H00D 109.5 . .
P004 C00F H00D 109.5 . .
H00C C00F H00D 108.1 . .
C00P C00G C011 121.4(3) . .
C00P C00G H00G 119.3 . .
C011 C00G H00G 119.3 . .
C00C C00H C00U 121.7(3) . .
C00C C00H H00H 119.2 . .
C00U C00H H00H 119.2 . .
C01U O00I C01Q 110.4(4) . .
C01U O00I Li1Y 127.1(4) . .
C01Q O00I Li1Y 121.7(4) . .
C01N O00J C32 106.3(4) . .
C01N O00J C34 105.2(5) . .
C01N O00J Li1Y 124.8(3) . .
C32 O00J Li1Y 127.0(4) . .
C34 O00J Li1Y 105.4(5) . .
C00T C00K C00D 120.9(3) . .
C00T C00K N008 121.6(3) . .
C00D C00K N008 117.5(2) . .
N009 C00L C013 124.7(3) . .
N009 C00L C00C 118.7(3) . .
C013 C00L C00C 116.6(3) . .
C018 C00M C01D 109.0(3) . .
C018 C00M P003 114.9(2) . .
C01D C00M P003 115.9(2) . .
C018 C00M H00M 105.3 . .
C01D C00M H00M 105.3 . .
P003 C00M H00M 105.3 . .
C00V C00N C01A 109.3(3) . .
C00V C00N P005 115.0(2) . .
C01A C00N P005 115.4(2) . .
C00V C00N H00N 105.4 . .
C01A C00N H00N 105.4 . .
P005 C00N H00N 105.4 . .
N41 C00O C00S 124.8(3) . .
N41 C00O C00P 119.0(3) . .
C00S C00O C00P 116.3(3) . .
C00G C00P C00O 121.0(3) . .
C00G C00P N008 121.8(2) . .
C00O C00P N008 117.1(2) . .
N009 C00Q P003 110.7(2) . .
N009 C00Q H00E 109.5 . .
P003 C00Q H00E 109.5 . .
N009 C00Q H00F 109.5 . .
P003 C00Q H00F 109.5 . .
H00E C00Q H00F 108.1 . .
C017 C00R C00D 121.9(3) . .
C017 C00R H00R 119.1 . .
C00D C00R H00R 119.1 . .
C00X C00S C00O 121.6(3) . .
C00X C00S H00S 119.2 . .
C00O C00S H00S 119.2 . .
C00K C00T C015 121.3(3) . .
C00K C00T H00T 119.4 . .
C015 C00T H00T 119.4 . .
C00W C00U C00H 118.7(3) . .
C00W C00U H00U 120.7 . .
C00H C00U H00U 120.7 . .
C00N C00V H00I 109.5 . .
C00N C00V H00J 109.5 . .
H00I C00V H00J 109.5 . .
C00N C00V H00K 109.5 . .
H00I C00V H00K 109.5 . .
H00J C00V H00K 109.5 . .
C00U C00W C013 121.1(3) . .
C00U C00W H00W 119.5 . .
C013 C00W H00W 119.5 . .
C011 C00X C00S 121.1(3) . .
C011 C00X H00X 119.4 . .
C00S C00X H00X 119.4 . .
C00Z C00Y C01B 110.3(3) . .
C00Z C00Y P004 109.6(2) . .
C01B C00Y P004 114.1(2) . .
C00Z C00Y H00Y 107.5 . .
C01B C00Y H00Y 107.5 . .
P004 C00Y H00Y 107.5 . .
C00Y C00Z H00L 109.5 . .
C00Y C00Z H00O 109.5 . .
H00L C00Z H00O 109.5 . .
C00Y C00Z H00P 109.5 . .
H00L C00Z H00P 109.5 . .
H00O C00Z H00P 109.5 . .
C01I C010 C01C 109.5(3) . .
C01I C010 P004 115.9(2) . .
C01C C010 P004 114.3(2) . .
C01I C010 H010 105.3 . .
C01C C010 H010 105.3 . .
P004 C010 H010 105.3 . .
C00X C011 C00G 118.6(3) . .
C00X C011 H011 120.7 . .
C00G C011 H011 120.7 . .
C014 C012 C016 110.5(3) . .
C014 C012 P005 110.2(2) . .
C016 C012 P005 113.5(2) . .
C014 C012 H012 107.5 . .
C016 C012 H012 107.5 . .
P005 C012 H012 107.5 . .
C00W C013 C00L 121.2(3) . .
C00W C013 H013 119.4 . .
C00L C013 H013 119.4 . .
C012 C014 H01A 109.5 . .
C012 C014 H01B 109.5 . .
H01A C014 H01B 109.5 . .
C012 C014 H01C 109.5 . .
H01A C014 H01C 109.5 . .
H01B C014 H01C 109.5 . .
C017 C015 C00T 119.0(3) . .
C017 C015 H015 120.5 . .
C00T C015 H015 120.5 . .
C012 C016 H01D 109.5 . .
C012 C016 H01E 109.5 . .
H01D C016 H01E 109.5 . .
C012 C016 H01F 109.5 . .
H01D C016 H01F 109.5 . .
H01E C016 H01F 109.5 . .
C015 C017 C00R 121.0(3) . .
C015 C017 H017 119.5 . .
C00R C017 H017 119.5 . .
C00M C018 H01G 109.5 . .
C00M C018 H01H 109.5 . .
H01G C018 H01H 109.5 . .
C00M C018 H01I 109.5 . .
H01G C018 H01I 109.5 . .
H01H C018 H01I 109.5 . .
C01E C019 C01F 111.4(3) . .
C01E C019 P003 110.6(2) . .
C01F C019 P003 113.2(2) . .
C01E C019 H019 107.1 . .
C01F C019 H019 107.1 . .
P003 C019 H019 107.1 . .
C00N C01A H01J 109.5 . .
C00N C01A H01K 109.5 . .
H01J C01A H01K 109.5 . .
C00N C01A H01L 109.5 . .
H01J C01A H01L 109.5 . .
H01K C01A H01L 109.5 . .
C00Y C01B H01M 109.5 . .
C00Y C01B H01N 109.5 . .
H01M C01B H01N 109.5 . .
C00Y C01B H01O 109.5 . .
H01M C01B H01O 109.5 . .
H01N C01B H01O 109.5 . .
C010 C01C H01P 109.5 . .
C010 C01C H01Q 109.5 . .
H01P C01C H01Q 109.5 . .
C010 C01C H01R 109.5 . .
H01P C01C H01R 109.5 . .
H01Q C01C H01R 109.5 . .
C00M C01D H01S 109.5 . .
C00M C01D H01T 109.5 . .
H01S C01D H01T 109.5 . .
C00M C01D H01U 109.5 . .
H01S C01D H01U 109.5 . .
H01T C01D H01U 109.5 . .
C019 C01E H01V 109.5 . .
C019 C01E H01W 109.5 . .
H01V C01E H01W 109.5 . .
C019 C01E H01X 109.5 . .
H01V C01E H01X 109.5 . .
H01W C01E H01X 109.5 . .
C019 C01F H01Y 109.5 . .
C019 C01F H01Z 109.5 . .
H01Y C01F H01Z 109.5 . .
C019 C01F H014 109.5 . .
H01Y C01F H014 109.5 . .
H01Z C01F H014 109.5 . .
C01L C01G C01H 102.4(3) . .
C01L C01G H016 111.3 . .
C01H C01G H016 111.3 . .
C01L C01G H018 111.3 . .
C01H C01G H018 111.3 . .
H016 C01G H018 109.2 . .
O00A C01H C01G 104.0(3) . .
O00A C01H H020 110.9 . .
C01G C01H H020 110.9 . .
O00A C01H H021 110.9 . .
C01G C01H H021 110.9 . .
H020 C01H H021 109.0 . .
C010 C01I H022 109.5 . .
C010 C01I H023 109.5 . .
H022 C01I H023 109.5 . .
C010 C01I H024 109.5 . .
H022 C01I H024 109.5 . .
H023 C01I H024 109.5 . .
C01N C01J C01K 105.5(3) . .
C01N C01J H025 110.6 . .
C01K C01J H025 110.6 . .
C01N C01J H026 110.6 . .
C01K C01J H026 110.6 . .
H025 C01J H026 108.8 . .
C32 C01K C01J 99.5(4) . .
C34 C01K C01J 109.4(6) . .
C01G C01L C01P 103.3(3) . .
C01G C01L H028 111.1 . .
C01P C01L H028 111.1 . .
C01G C01L H029 111.1 . .
C01P C01L H029 111.1 . .
H028 C01L H029 109.1 . .
O00J C01N C01J 106.5(3) . .
O00J C01N H02C 110.4 . .
C01J C01N H02C 110.4 . .
O00J C01N H02D 110.4 . .
C01J C01N H02D 110.4 . .
H02C C01N H02D 108.6 . .
O00A C01P C01L 106.9(3) . .
O00A C01P H02G 110.3 . .
C01L C01P H02G 110.3 . .
O00A C01P H02H 110.3 . .
C01L C01P H02H 110.3 . .
H02G C01P H02H 108.6 . .
O00I C01Q C01T 105.4(5) . .
O00I C01Q H02I 110.7 . .
C01T C01Q H02I 110.7 . .
O00I C01Q H02J 110.7 . .
C01T C01Q H02J 110.7 . .
H02I C01Q H02J 108.8 . .
C01T C01R C01U 102.5(5) . .
C01T C01R H02K 111.3 . .
C01U C01R H02K 111.3 . .
C01T C01R H02L 111.3 . .
C01U C01R H02L 111.3 . .
H02K C01R H02L 109.2 . .
C01R C01T C01Q 102.8(5) . .
C01R C01T H02N 111.2 . .
C01Q C01T H02N 111.2 . .
C01R C01T H02O 111.2 . .
C01Q C01T H02O 111.2 . .
H02N C01T H02O 109.1 . .
O00I C01U C01R 104.1(5) . .
O00I C01U H02P 110.9 . .
C01R C01U H02P 110.9 . .
O00I C01U H02Q 110.9 . .
C01R C01U H02Q 110.9 . .
H02P C01U H02Q 109.0 . .
C00O N41 C00E 119.2(2) . .
C00O N41 In01 116.55(19) . .
C00E N41 In01 113.70(18) . .
O00B Li1Y O00A 106.5(3) . .
O00B Li1Y O00I 112.3(4) . .
O00A Li1Y O00I 107.9(3) . .
O00B Li1Y O00J 107.5(3) . .
O00A Li1Y O00J 108.8(4) . .
O00I Li1Y O00J 113.5(3) . .
O00J C32 C01K 106.6(5) . .
O00J C32 H32A 110.4 . .
C01K C32 H32A 110.4 . .
O00J C32 H32B 110.4 . .
C01K C32 H32B 110.4 . .
H32A C32 H32B 108.6 . .
O00B C4 C3 105.7(6) . .
O00B C4 H4A 110.6 . .
C3 C4 H4A 110.6 . .
O00B C4 H4B 110.6 . .
C3 C4 H4B 110.6 . .
H4A C4 H4B 108.7 . .
C2 C3 C4 103.6(6) . .
C2 C3 H3A 111.0 . .
C4 C3 H3A 111.0 . .
C2 C3 H3B 111.0 . .
C4 C3 H3B 111.0 . .
H3A C3 H3B 109.0 . .
C1 C2 C3 107.1(6) . .
C1 C2 H2A 110.3 . .
C3 C2 H2A 110.3 . .
C1 C2 H2B 110.3 . .
C3 C2 H2B 110.3 . .
H2A C2 H2B 108.6 . .
C2 C1 O00B 107.1(6) . .
C2 C1 H1A 110.3 . .
O00B C1 H1A 110.3 . .
C2 C1 H1B 110.3 . .
O00B C1 H1B 110.3 . .
H1A C1 H1B 108.6 . .
C47 C47 C42 112.5(13) 2_776 .
C47 C47 H47A 109.1 2_776 .
C42 C47 H47A 109.1 . .
C47 C47 H47B 109.1 2_776 .
C42 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C42 C46 H46A 109.5 . .
C42 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C42 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 C42 C46 115.6(9) . .
C47 C42 H42A 108.4 . .
C46 C42 H42A 108.4 . .
C47 C42 H42B 108.4 . .
C46 C42 H42B 108.4 . .
H42A C42 H42B 107.4 . .
C01K C34 O00J 97.8(7) . .
C01K C34 H34A 112.2 . .
O00J C34 H34A 112.2 . .
C01K C34 H34B 112.2 . .
O00J C34 H34B 112.2 . .
H34A C34 H34B 109.8 . .
O00B C8 C7 106.2(11) . .
O00B C8 H8 126.9 . .
C7 C8 H8 126.9 . .
C8 C7 C6 105.5(11) . .
C8 C7 H7 127.3 . .
C6 C7 H7 127.3 . .
C7 C6 C5 105.0(12) . .
C7 C6 H6A 110.8 . .
C5 C6 H6A 110.8 . .
C7 C6 H6B 110.8 . .
C5 C6 H6B 110.8 . .
H6A C6 H6B 108.8 . .
O00B C5 C6 105.0(13) . .
O00B C5 H5A 110.7 . .
C6 C5 H5A 110.7 . .
O00B C5 H5B 110.7 . .
C6 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
C55 C57 C56 125.2(19) 2_776 .
C55 C57 C56 49.7(13) 2_776 2_776
C56 C57 C56 93.0(17) . 2_776
C55 C57 H57 116.3 2_776 .
C56 C57 H57 116.3 . .
C56 C57 H57 116.3 2_776 .
C55 C56 C57 121.7(19) . .
C55 C56 C57 51.8(14) . 2_776
C57 C56 C57 87.0(16) . 2_776
C55 C56 H56 117.7 . .
C57 C56 H56 117.7 . .
C57 C56 H56 117.7 2_776 .
C56 C55 C57 78(2) . 2_776
C56 C55 H55 140.8 . .
C57 C55 H55 140.8 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In01 N009 2.129(2) .
In01 N8 2.130(2) .
In01 N41 2.133(2) .
In01 Co02 2.4646(5) .
In01 N008 2.472(2) .
Co02 P005 2.1995(9) .
Co02 P004 2.2008(9) .
Co02 P003 2.2031(10) .
P003 C019 1.879(3) .
P003 C00M 1.886(3) .
P003 C00Q 1.905(3) .
P004 C00Y 1.886(3) .
P004 C010 1.892(3) .
P004 C00F 1.908(3) .
P005 C012 1.879(3) .
P005 C00N 1.887(3) .
P005 C00E 1.905(3) .
N008 C00K 1.461(4) .
N008 C00C 1.463(4) .
N008 C00P 1.464(3) .
N8 C00D 1.361(3) .
N8 C00F 1.448(4) .
N009 C00L 1.364(3) .
N009 C00Q 1.449(4) .
O00A C01P 1.445(4) .
O00A C01H 1.456(4) .
O00A Li1Y 1.904(7) .
O00B C8 1.408(15) .
O00B C5 1.408(18) .
O00B C4 1.459(10) .
O00B C1 1.467(8) .
O00B Li1Y 1.891(7) .
C00C C00H 1.382(4) .
C00C C00L 1.435(4) .
C00D C00R 1.413(4) .
C00D C00K 1.438(4) .
C00E N41 1.439(4) .
C00E H00A 0.9900 .
C00E H00B 0.9900 .
C00F H00C 0.9900 .
C00F H00D 0.9900 .
C00G C00P 1.379(4) .
C00G C011 1.399(4) .
C00G H00G 0.9500 .
C00H C00U 1.392(4) .
C00H H00H 0.9500 .
O00I C01U 1.433(7) .
O00I C01Q 1.438(7) .
O00I Li1Y 1.909(7) .
O00J C01N 1.433(5) .
O00J C32 1.455(7) .
O00J C34 1.628(12) .
O00J Li1Y 1.924(8) .
C00K C00T 1.389(4) .
C00L C013 1.418(4) .
C00M C018 1.533(4) .
C00M C01D 1.539(5) .
C00M H00M 1.0000 .
C00N C00V 1.531(4) .
C00N C01A 1.532(5) .
C00N H00N 1.0000 .
C00O N41 1.364(4) .
C00O C00S 1.415(4) .
C00O C00P 1.438(4) .
C00Q H00E 0.9900 .
C00Q H00F 0.9900 .
C00R C017 1.392(4) .
C00R H00R 0.9500 .
C00S C00X 1.391(4) .
C00S H00S 0.9500 .
C00T C015 1.389(4) .
C00T H00T 0.9500 .
C00U C00W 1.389(5) .
C00U H00U 0.9500 .
C00V H00I 0.9800 .
C00V H00J 0.9800 .
C00V H00K 0.9800 .
C00W C013 1.393(4) .
C00W H00W 0.9500 .
C00X C011 1.387(4) .
C00X H00X 0.9500 .
C00Y C00Z 1.530(5) .
C00Y C01B 1.531(4) .
C00Y H00Y 1.0000 .
C00Z H00L 0.9800 .
C00Z H00O 0.9800 .
C00Z H00P 0.9800 .
C010 C01I 1.529(5) .
C010 C01C 1.535(4) .
C010 H010 1.0000 .
C011 H011 0.9500 .
C012 C014 1.530(5) .
C012 C016 1.531(4) .
C012 H012 1.0000 .
C013 H013 0.9500 .
C014 H01A 0.9800 .
C014 H01B 0.9800 .
C014 H01C 0.9800 .
C015 C017 1.382(5) .
C015 H015 0.9500 .
C016 H01D 0.9800 .
C016 H01E 0.9800 .
C016 H01F 0.9800 .
C017 H017 0.9500 .
C018 H01G 0.9800 .
C018 H01H 0.9800 .
C018 H01I 0.9800 .
C019 C01E 1.524(5) .
C019 C01F 1.535(5) .
C019 H019 1.0000 .
C01A H01J 0.9800 .
C01A H01K 0.9800 .
C01A H01L 0.9800 .
C01B H01M 0.9800 .
C01B H01N 0.9800 .
C01B H01O 0.9800 .
C01C H01P 0.9800 .
C01C H01Q 0.9800 .
C01C H01R 0.9800 .
C01D H01S 0.9800 .
C01D H01T 0.9800 .
C01D H01U 0.9800 .
C01E H01V 0.9800 .
C01E H01W 0.9800 .
C01E H01X 0.9800 .
C01F H01Y 0.9800 .
C01F H01Z 0.9800 .
C01F H014 0.9800 .
C01G C01L 1.500(5) .
C01G C01H 1.507(5) .
C01G H016 0.9900 .
C01G H018 0.9900 .
C01H H020 0.9900 .
C01H H021 0.9900 .
C01I H022 0.9800 .
C01I H023 0.9800 .
C01I H024 0.9800 .
C01J C01N 1.498(5) .
C01J C01K 1.523(6) .
C01J H025 0.9900 .
C01J H026 0.9900 .
C01K C32 1.464(8) .
C01K C34 1.476(13) .
C01L C01P 1.504(5) .
C01L H028 0.9900 .
C01L H029 0.9900 .
C01N H02C 0.9900 .
C01N H02D 0.9900 .
C01P H02G 0.9900 .
C01P H02H 0.9900 .
C01Q C01T 1.504(7) .
C01Q H02I 0.9900 .
C01Q H02J 0.9900 .
C01R C01T 1.486(8) .
C01R C01U 1.531(7) .
C01R H02K 0.9900 .
C01R H02L 0.9900 .
C01T H02N 0.9900 .
C01T H02O 0.9900 .
C01U H02P 0.9900 .
C01U H02Q 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C4 C3 1.535(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3 C2 1.492(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C2 C1 1.450(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C47 C47 1.41(2) 2_776
C47 C42 1.484(15) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C46 C42 1.578(15) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C8 C7 1.438(16) .
C8 H8 0.9500 .
C7 C6 1.499(19) .
C7 H7 0.9500 .
C6 C5 1.516(19) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C57 C55 1.42(3) 2_776
C57 C56 1.64(3) .
C57 C56 1.78(3) 2_776
C57 H57 1.0000 .
C56 C55 1.38(3) .
C56 C57 1.78(3) 2_776
C56 H56 1.0000 .
C55 C57 1.42(3) 2_776
C55 H55 0.9500 .
