#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:33:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549889.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_1549889
loop_
_publ_author_name
'Sung, Simon'
'Wang, Qingyang'
'Krämer, Tobias'
'Young, Rowan D.'
_publ_section_title
;
 Synthesis and reactivity of a PCcarbeneP cobalt(i) complex:
 the missing link in the cobalt PXP pincer series (X = B, C, N).
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8234
_journal_page_last               8241
_journal_paper_doi               10.1039/c8sc02782j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C44 H46 Co P4 S, C32 H12 B F24, C3 H2 F0.5'
_chemical_formula_sum            'C79 H60 B Co F24.5 P4 S'
_chemical_formula_weight         1700.45
_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_date             2018-04-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-06-10 deposited with the CCDC.
2018-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                107.508(7)
_cell_angle_beta                 101.067(8)
_cell_angle_gamma                114.080(5)
_cell_formula_units_Z            2
_cell_length_a                   15.234(3)
_cell_length_b                   17.698(3)
_cell_length_c                   18.812(3)
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.31
_cell_volume                     4117.5(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.94
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60160
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.421
_diffrn_reflns_theta_min         2.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1115 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.7301.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             1725
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²+5.8269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7801
_reflns_number_total             16810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02782j3.cif
_cod_data_source_block           Compound_8a
_cod_depositor_comments
'Adding full bibliography for 1549887--1549897.cif.'
_cod_original_cell_volume        4117.5(12)
_cod_original_formula_sum        'C79 H60 B Co F24.50 P4 S'
_cod_database_code               1549889
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F13A(0.33333) F23A(0.5) F22B(0.5) C20B(0.5) F14A(0.33333)
 C25A(0.5) H25A(0.5) C22A(0.5) H22A(0.5) C21B(0.5) H21B(0.5) F15B(0.33333)
 C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) F21A(0.5) F3A(0.5) C52A(0.5) F2B(0.5)
 F3B(0.5) F036(0.5) F1B(0.5) F2A(0.5) F1A(0.5) F13C(0.33333) F14C(0.33333)
 F22A(0.5) F23B(0.5) F21B(0.5) C52B(0.5) C25B(0.5) H25B(0.5) C20A(0.5)
 C21A(0.5) H21A(0.5) C22B(0.5) H22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5)
 H24B(0.5) F14B(0.33333) F15C(0.33333) F13B(0.33333) F15A(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C58(H58), C70(H70), C66(H66), C27(H27), C54(H54), C28(H28), C6AA(H6AA),
 C46(H46), C4AA(H4AA), C74(H74), C5AA(H5AA), C64(H64), C56(H56), C62(H62),
 C6(H6), C33(H33), C31(H31), C8AA(H8AA), C15(H15), C29(H29), C30(H30), C34(H34),
  C50(H50), C25A(H25A), C22A(H22A), C16(H16), C19(H19), C11(H11), C21B(H21B),
 C37(H37), C35(H35), C72(H72), C1AA(H1AA), C12(H12), C48(H48), C17(H17),
 C24A(H24A), C23A(H23A), C36(H36), C18(H18), C77(H77), C79(H79), C25B(H25B),
 C21A(H21A), C22B(H22B), C23B(H23B), C24B(H24B)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C43(H43A,H43B,
 H43C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16268(6) 0.03019(5) 0.23497(5) 0.0417(2) Uani 1 1 d . . . .
S1 S 0.15577(11) 0.05653(10) 0.12223(9) 0.0447(4) Uani 1 1 d . . . .
P1 P 0.13396(11) -0.11332(10) 0.18040(9) 0.0415(4) Uani 1 1 d . . . .
P4 P 0.33423(11) 0.11615(10) 0.28630(9) 0.0457(4) Uani 1 1 d . . . .
P2 P 0.12726(12) 0.05172(11) 0.34332(10) 0.0504(4) Uani 1 1 d . . . .
P3 P 0.05205(12) 0.15625(10) 0.19223(10) 0.0479(4) Uani 1 1 d . . . .
F4 F 1.0861(3) 0.6643(2) 0.4882(2) 0.0652(10) Uani 1 1 d . . . .
F6 F 1.0097(3) 0.7250(2) 0.5472(2) 0.0676(11) Uani 1 1 d . . . .
F17 F 0.7405(4) 0.4144(3) -0.0343(2) 0.0779(12) Uani 1 1 d . . . .
F7 F 0.7381(3) 0.1036(3) 0.1731(3) 0.0737(11) Uani 1 1 d . . . .
F5 F 1.0625(3) 0.6486(2) 0.5931(2) 0.0741(12) Uani 1 1 d . . . .
F18B F 0.8796(3) 0.4147(3) -0.0437(2) 0.0807(13) Uani 1 1 d . . . .
F20 F 0.6630(3) 0.7282(3) 0.1819(3) 0.0882(15) Uani 1 1 d . . . .
F16 F 0.8836(4) 0.5404(3) 0.0168(2) 0.0941(16) Uani 1 1 d . . . .
F9 F 0.5880(3) 0.0148(3) 0.1636(3) 0.0983(16) Uani 1 1 d . . . .
F12 F 0.4195(4) 0.1549(4) -0.0390(3) 0.1125(18) Uani 1 1 d . . . .
F8 F 0.6908(5) 0.1263(3) 0.2738(3) 0.1057(18) Uani 1 1 d . . . .
F0AA F 0.3398(4) 0.0561(3) -0.0015(3) 0.132(2) Uani 1 1 d . . . .
C69 C 0.6768(4) 0.4847(4) 0.2354(3) 0.0435(14) Uani 1 1 d . . . .
F19 F 0.7935(4) 0.7726(3) 0.2820(4) 0.127(2) Uani 1 1 d . . . .
C7AA C -0.0360(4) -0.1146(3) 0.1017(3) 0.0399(13) Uani 1 1 d . . . .
F11 F 0.3512(4) 0.1832(4) 0.0405(3) 0.135(3) Uani 1 1 d . . . .
C53 C 0.6553(4) 0.3155(4) 0.1985(3) 0.0390(13) Uani 1 1 d . . . .
F18 F 0.7802(4) 0.6976(4) 0.1629(4) 0.123(2) Uani 1 1 d . . . .
C58 C 0.5627(4) 0.2745(4) 0.1334(3) 0.0424(14) Uani 1 1 d . . . .
H58 H 0.5409 0.3124 0.1183 0.051 Uiso 1 1 calc R . . .
C57 C 0.5021(4) 0.1799(4) 0.0902(4) 0.0455(14) Uani 1 1 d . . . .
C45 C 0.7837(4) 0.4574(4) 0.3413(3) 0.0416(14) Uani 1 1 d . . . .
C70 C 0.7216(4) 0.5657(4) 0.2258(4) 0.0484(15) Uani 1 1 d . . . .
H70 H 0.7885 0.5872 0.2230 0.058 Uiso 1 1 calc R . . .
C66 C 0.9097(4) 0.4387(3) 0.2298(4) 0.0425(14) Uani 1 1 d . . . .
H66 H 0.9257 0.4347 0.2795 0.051 Uiso 1 1 calc R . . .
C26 C 0.1220(4) -0.1853(4) 0.2335(3) 0.0438(14) Uani 1 1 d . . . .
C61 C 0.8198(4) 0.4403(4) 0.2006(3) 0.0402(13) Uani 1 1 d . . . .
C27 C 0.0343(4) -0.2698(4) 0.2100(4) 0.0448(14) Uani 1 1 d . . . .
H27 H -0.0255 -0.2902 0.1662 0.054 Uiso 1 1 calc R . . .
C32 C 0.2089(4) -0.1436(4) 0.1222(3) 0.0444(14) Uani 1 1 d . . . .
C65 C 0.9778(5) 0.4427(4) 0.1883(4) 0.0492(15) Uani 1 1 d . . . .
C54 C 0.6820(4) 0.2543(4) 0.2152(4) 0.0448(14) Uani 1 1 d . . . .
H54 H 0.7445 0.2785 0.2579 0.054 Uiso 1 1 calc R . . .
C28 C 0.0341(5) -0.3239(4) 0.2503(4) 0.0524(16) Uani 1 1 d . . . .
H28 H -0.0259 -0.3810 0.2339 0.063 Uiso 1 1 calc R . . .
C41 C -0.0380(5) 0.1304(4) 0.1003(4) 0.0566(17) Uani 1 1 d . . . .
H41A H -0.0110 0.1179 0.0575 0.085 Uiso 1 1 calc GR . . .
H41B H -0.0486 0.1825 0.1055 0.085 Uiso 1 1 calc GR . . .
H41C H -0.1038 0.0765 0.0875 0.085 Uiso 1 1 calc GR . . .
C3AA C 0.0098(4) -0.1689(3) 0.1010(3) 0.0420(14) Uani 1 1 d . . . .
C38 C 0.0747(4) 0.0622(4) 0.1751(3) 0.0425(14) Uani 1 1 d . . . .
C6AA C -0.1242(4) -0.1457(4) 0.0371(3) 0.0477(15) Uani 1 1 d . . . .
H6AA H -0.1530 -0.1075 0.0353 0.057 Uiso 1 1 calc R . . .
C47 C 0.9165(4) 0.5648(4) 0.4737(3) 0.0419(14) Uani 1 1 d . . . .
C46 C 0.8801(4) 0.5362(4) 0.3917(3) 0.0392(13) Uani 1 1 d . . . .
H46 H 0.9211 0.5706 0.3686 0.047 Uiso 1 1 calc R . . .
C4AA C -0.0365(5) -0.2555(4) 0.0371(3) 0.0465(15) Uani 1 1 d . . . .
H4AA H -0.0043 -0.2917 0.0354 0.056 Uiso 1 1 calc R . . .
C74 C 0.5805(4) 0.4600(4) 0.2436(4) 0.0480(15) Uani 1 1 d . . . .
H74 H 0.5478 0.4072 0.2527 0.058 Uiso 1 1 calc R . . .
F13A F 1.0951(13) 0.3983(11) 0.1628(9) 0.078(4) Uiso 0.3333 1 d . P A 2
C8 C -0.0578(4) -0.0250(4) 0.2249(4) 0.0458(15) Uani 1 1 d . . . .
C55 C 0.6228(5) 0.1610(4) 0.1730(4) 0.0474(15) Uani 1 1 d . . . .
C5AA C -0.1278(4) -0.2885(4) -0.0229(4) 0.0491(15) Uani 1 1 d . . . .
H5AA H -0.1616 -0.3491 -0.0633 0.059 Uiso 1 1 calc R . . .
C64 C 0.9542(5) 0.4456(4) 0.1148(4) 0.0560(18) Uani 1 1 d . . . .
H64 H 0.9993 0.4475 0.0860 0.067 Uiso 1 1 calc R . . .
C56 C 0.5316(5) 0.1228(4) 0.1095(4) 0.0495(16) Uani 1 1 d . . . .
H56 H 0.4904 0.0584 0.0800 0.059 Uiso 1 1 calc R . . .
C62 C 0.7990(5) 0.4427(4) 0.1259(3) 0.0460(15) Uani 1 1 d . . . .
H62 H 0.7374 0.4424 0.1031 0.055 Uiso 1 1 calc R . . .
C51 C 1.0188(5) 0.6493(4) 0.5246(4) 0.0496(15) Uani 1 1 d . . . .
F23A F 0.3664(5) 0.3827(5) 0.1992(6) 0.070(3) Uani 0.5 1 d . P B 1
C0AA C 0.0094(4) -0.0254(4) 0.1760(3) 0.0461(15) Uani 1 1 d . . . .
F22B F 0.4206(11) 0.4438(11) 0.3115(12) 0.124(6) Uani 0.5 1 d . P B 2
C20B C 0.1363(10) -0.0245(9) 0.4043(8) 0.036(4) Uiso 0.5 1 d . P C 2
F14A F 1.0422(13) 0.3483(11) 0.1852(11) 0.107(5) Uiso 0.3333 1 d . P A 3
C6 C -0.1702(5) -0.2327(4) -0.0244(4) 0.0528(16) Uani 1 1 d . . . .
H6 H -0.2310 -0.2540 -0.0676 0.063 Uiso 1 1 calc R . . .
C14 C 0.1857(5) 0.1682(4) 0.4228(4) 0.0595(19) Uani 1 1 d . . . .
C60 C 0.4050(5) 0.1425(4) 0.0233(4) 0.0599(18) Uani 1 1 d . . . .
C33 C 0.2099(5) -0.1225(4) 0.0564(4) 0.0514(16) Uani 1 1 d . . . .
H33 H 0.1719 -0.0944 0.0431 0.062 Uiso 1 1 calc R . . .
C73 C 0.5316(5) 0.5101(4) 0.2388(4) 0.0607(19) Uani 1 1 d . . . .
C40 C -0.0016(5) 0.1821(4) 0.2676(4) 0.0561(17) Uani 1 1 d . . . .
H40A H -0.0113 0.2341 0.2699 0.084 Uiso 1 1 calc GR . . .
H40B H 0.0456 0.1974 0.3196 0.084 Uiso 1 1 calc GR . . .
H40C H -0.0682 0.1288 0.2541 0.084 Uiso 1 1 calc GR . . .
C31 C 0.2072(5) -0.1557(5) 0.3000(4) 0.0549(17) Uani 1 1 d . . . .
H31 H 0.2662 -0.0973 0.3188 0.066 Uiso 1 1 calc R . . .
C8AA C -0.1644(4) -0.0614(4) 0.1921(4) 0.0501(16) Uani 1 1 d . . . .
H8AA H -0.1989 -0.0935 0.1358 0.060 Uiso 1 1 calc R . . .
C15 C 0.2378(5) 0.2418(4) 0.4068(4) 0.0628(19) Uani 1 1 d . . . .
H15 H 0.2459 0.2311 0.3565 0.075 Uiso 1 1 calc R . . .
C2AA C -0.0093(5) 0.0150(4) 0.3082(4) 0.0523(16) Uani 1 1 d . . . .
C59 C 0.6602(5) 0.1026(4) 0.1962(5) 0.0619(18) Uani 1 1 d . . . .
C29 C 0.1201(6) -0.2956(5) 0.3138(4) 0.0618(18) Uani 1 1 d . . . .
H29 H 0.1204 -0.3336 0.3401 0.074 Uiso 1 1 calc R . . .
C30 C 0.2056(5) -0.2115(5) 0.3385(4) 0.0625(19) Uani 1 1 d . . . .
H30 H 0.2645 -0.1913 0.3829 0.075 Uiso 1 1 calc R . . .
C39 C 0.1707(5) 0.2582(4) 0.2178(4) 0.0535(16) Uani 1 1 d . . . .
H39A H 0.2194 0.2415 0.2003 0.080 Uiso 1 1 calc GR . . .
H39B H 0.2003 0.2945 0.2759 0.080 Uiso 1 1 calc GR . . .
H39C H 0.1569 0.2942 0.1912 0.080 Uiso 1 1 calc GR . . .
C34 C 0.2657(5) -0.1420(4) 0.0098(4) 0.0578(17) Uani 1 1 d . . . .
H34 H 0.2653 -0.1271 -0.0347 0.069 Uiso 1 1 calc R . . .
C63 C 0.8649(5) 0.4456(4) 0.0837(4) 0.0508(16) Uani 1 1 d . . . .
C43 C 0.4005(4) 0.0643(5) 0.2366(4) 0.0579(18) Uani 1 1 d . . . .
H43A H 0.3875 0.0089 0.2442 0.087 Uiso 1 1 calc GR . . .
H43B H 0.4748 0.1077 0.2596 0.087 Uiso 1 1 calc GR . . .
H43C H 0.3747 0.0487 0.1793 0.087 Uiso 1 1 calc GR . . .
C71 C 0.6734(5) 0.6160(4) 0.2202(5) 0.0628(19) Uani 1 1 d . . . .
C42 C 0.3955(5) 0.2262(4) 0.2818(4) 0.0589(18) Uani 1 1 d . . . .
H42A H 0.3693 0.2183 0.2268 0.088 Uiso 1 1 calc GR . . .
H42B H 0.4703 0.2510 0.2994 0.088 Uiso 1 1 calc GR . . .
H42C H 0.3800 0.2685 0.3169 0.088 Uiso 1 1 calc GR . . .
C50 C 0.7276(5) 0.4138(4) 0.3803(4) 0.0563(17) Uani 1 1 d . . . .
H50 H 0.6615 0.3612 0.3494 0.068 Uiso 1 1 calc R . . .
C25A C 0.2168(11) 0.0282(10) 0.4624(8) 0.044(4) Uiso 0.5 1 d . P C 1
H25A H 0.2738 0.0872 0.4787 0.053 Uiso 0.5 1 calc R P C 1
C22A C 0.0660(14) -0.1555(12) 0.4321(10) 0.054(5) Uiso 0.5 1 d . P C 2
H22A H 0.0083 -0.2125 0.4200 0.065 Uiso 0.5 1 calc R P C 2
C16 C 0.2787(5) 0.3308(5) 0.4620(5) 0.073(2) Uani 1 1 d . . . .
H16 H 0.3139 0.3807 0.4498 0.088 Uiso 1 1 calc R . . .
B1 B 0.7347(5) 0.4265(4) 0.2445(4) 0.0395(15) Uani 1 1 d . . . .
C67 C 1.0726(6) 0.4415(5) 0.2243(6) 0.074(2) Uani 1 1 d . . . .
C44 C 0.4035(5) 0.1464(4) 0.3899(4) 0.0580(17) Uani 1 1 d . . . .
H44A H 0.3829 0.1835 0.4253 0.087 Uiso 1 1 calc GR . . .
H44B H 0.4779 0.1813 0.4022 0.087 Uiso 1 1 calc GR . . .
H44C H 0.3870 0.0906 0.3978 0.087 Uiso 1 1 calc GR . . .
C19 C 0.1757(5) 0.1848(5) 0.4973(4) 0.074(2) Uani 1 1 d . . . .
H19 H 0.1406 0.1350 0.5096 0.089 Uiso 1 1 calc R . . .
C11 C -0.1727(5) -0.0085(5) 0.3211(4) 0.067(2) Uani 1 1 d . . . .
H11 H -0.2114 -0.0009 0.3539 0.081 Uiso 1 1 calc R . . .
C21B C 0.0530(11) -0.1049(10) 0.3897(9) 0.039(4) Uiso 0.5 1 d . P C 2
H21B H -0.0124 -0.1262 0.3518 0.047 Uiso 0.5 1 calc R P C 2
C37 C 0.2650(5) -0.1846(4) 0.1395(4) 0.0584(17) Uani 1 1 d . . . .
H37 H 0.2645 -0.2013 0.1830 0.070 Uiso 1 1 calc R . . .
C35 C 0.3210(5) -0.1826(4) 0.0283(4) 0.0611(18) Uani 1 1 d . . . .
H35 H 0.3577 -0.1972 -0.0040 0.073 Uiso 1 1 calc R . . .
C72 C 0.5767(5) 0.5875(4) 0.2252(5) 0.073(2) Uani 1 1 d . . . .
H72 H 0.5416 0.6204 0.2193 0.088 Uiso 1 1 calc R . . .
C1AA C -0.2203(5) -0.0514(4) 0.2402(4) 0.0588(18) Uani 1 1 d . . . .
H1AA H -0.2922 -0.0745 0.2168 0.071 Uiso 1 1 calc R . . .
C12 C -0.0671(5) 0.0247(5) 0.3564(4) 0.067(2) Uani 1 1 d . . . .
H12 H -0.0346 0.0537 0.4130 0.080 Uiso 1 1 calc R . . .
C68 C 0.8419(6) 0.4536(5) 0.0053(4) 0.067(2) Uani 1 1 d . . . .
C48 C 0.8589(5) 0.5194(5) 0.5106(4) 0.069(2) Uani 1 1 d . . . .
H48 H 0.8842 0.5397 0.5669 0.082 Uiso 1 1 calc R . . .
F15B F 1.1404(9) 0.5227(8) 0.3027(6) 0.048(3) Uiso 0.3333 1 d . P A 1
C17 C 0.2669(6) 0.3454(6) 0.5349(5) 0.092(3) Uani 1 1 d . . . .
H17 H 0.2939 0.4061 0.5733 0.110 Uiso 1 1 calc R . . .
C24A C 0.2228(12) -0.0230(11) 0.5045(9) 0.051(4) Uiso 0.5 1 d . P C 1
H24A H 0.2843 0.0004 0.5480 0.061 Uiso 0.5 1 calc R P C 1
C49 C 0.7639(6) 0.4438(5) 0.4634(4) 0.081(3) Uani 1 1 d . . . .
C23A C 0.1357(12) -0.1120(10) 0.4823(9) 0.044(4) Uiso 0.5 1 d . P C 1
H23A H 0.1387 -0.1476 0.5108 0.053 Uiso 0.5 1 calc R P C 1
F21A F 0.3710(6) 0.5053(8) 0.2036(6) 0.075(3) Uani 0.5 1 d . P B 1
C75 C 0.7269(6) 0.7036(5) 0.2125(7) 0.087(3) Uani 1 1 d . . . .
C36 C 0.3230(6) -0.2020(5) 0.0935(5) 0.071(2) Uani 1 1 d . . . .
H36 H 0.3639 -0.2275 0.1079 0.085 Uiso 1 1 calc R . . .
C76 C 0.4286(7) 0.4777(5) 0.2472(9) 0.089(3) Uani 1 1 d . . . .
C18 C 0.2162(6) 0.2725(6) 0.5529(5) 0.092(3) Uani 1 1 d . . . .
H18 H 0.2095 0.2834 0.6037 0.111 Uiso 1 1 calc R . . .
F3A F 0.6996(7) 0.4656(6) 0.5738(5) 0.086(3) Uani 0.5 1 d . P D 2
C52A C 0.6751(15) 0.4110(12) 0.5086(11) 0.067(4) Uiso 0.5 1 d . P D 2
F2B F 0.6769(7) 0.2850(8) 0.4578(6) 0.085(3) Uani 0.5 1 d . P D 1
C78 C 0.5237(13) 0.4337(13) -0.0045(8) 0.143(5) Uani 1 1 d . . . .
C77 C 0.5913(10) 0.5176(14) -0.0118(7) 0.138(5) Uani 1 1 d . . . .
H77 H 0.6545 0.5257 -0.0179 0.166 Uiso 1 1 calc R . . .
F3B F 0.6151(11) 0.3609(9) 0.4839(7) 0.102(4) Uiso 0.5 1 d . P D 1
C79 C 0.4354(12) 0.4141(12) 0.0099(7) 0.170(7) Uani 1 1 d . . . .
H79 H 0.3964 0.3617 0.0178 0.204 Uiso 1 1 calc R . . .
F036 F 0.5435(11) 0.3684(13) -0.0088(10) 0.166(6) Uani 0.5 1 d . P . .
F1B F 0.7588(8) 0.3974(9) 0.5723(6) 0.103(5) Uani 0.5 1 d . P D 1
F2A F 0.5882(8) 0.3814(7) 0.4644(6) 0.087(3) Uiso 0.5 1 d . P D 2
F1A F 0.6990(15) 0.3414(11) 0.5132(14) 0.138(8) Uani 0.5 1 d . P D 2
F13C F 1.1403(11) 0.4739(10) 0.1842(9) 0.074(5) Uiso 0.3333 1 d . P A 3
F14C F 1.0748(8) 0.4080(9) 0.2787(7) 0.036(2) Uiso 0.3333 1 d . P A 2
F22A F 0.4297(9) 0.4952(9) 0.3100(7) 0.073(4) Uani 0.5 1 d . P B 1
F23B F 0.3565(13) 0.4210(13) 0.1924(10) 0.126(6) Uiso 0.5 1 d . P B 2
F21B F 0.4118(10) 0.5471(7) 0.2895(14) 0.156(8) Uani 0.5 1 d . P B 2
C52B C 0.7082(12) 0.3795(13) 0.4996(9) 0.057(4) Uiso 0.5 1 d . P D 1
C25B C 0.2315(11) 0.0081(10) 0.4628(8) 0.044(4) Uiso 0.5 1 d . P C 2
H25B H 0.2900 0.0645 0.4748 0.053 Uiso 0.5 1 calc R P C 2
C20A C 0.1293(10) -0.0047(9) 0.3968(7) 0.032(4) Uiso 0.5 1 d . P C 1
C21A C 0.0429(11) -0.0912(9) 0.3743(9) 0.041(4) Uiso 0.5 1 d . P C 1
H21A H -0.0179 -0.1141 0.3304 0.049 Uiso 0.5 1 calc R P C 1
C22B C 0.0475(10) -0.1437(11) 0.4179(8) 0.038(4) Uiso 0.5 1 d . P C 1
H22B H -0.0108 -0.2015 0.4027 0.046 Uiso 0.5 1 calc R P C 1
C23B C 0.1564(13) -0.1274(12) 0.4892(10) 0.065(5) Uiso 0.5 1 d . P C 2
H23B H 0.1637 -0.1618 0.5178 0.078 Uiso 0.5 1 calc R P C 2
C24B C 0.2364(13) -0.0454(11) 0.5021(10) 0.057(5) Uiso 0.5 1 d . P C 2
H24B H 0.3008 -0.0234 0.5416 0.068 Uiso 0.5 1 calc R P C 2
F14B F 1.0556(10) 0.3701(10) 0.2462(10) 0.063(4) Uiso 0.3333 1 d . P A 1
F15C F 1.1565(11) 0.5274(10) 0.2566(9) 0.085(4) Uiso 0.3333 1 d . P A 2
F13B F 1.1397(10) 0.4430(10) 0.1930(7) 0.047(3) Uiso 0.3333 1 d . P A 1
F15A F 1.1076(13) 0.4722(14) 0.2928(10) 0.078(4) Uiso 0.3333 1 d . P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P1 Co1 S1 97.37(6) . .
P4 Co1 S1 91.42(6) . .
P4 Co1 P1 104.03(6) . .
P2 Co1 S1 147.18(7) . .
P2 Co1 P1 108.84(7) . .
P2 Co1 P4 100.70(7) . .
C38 Co1 S1 47.59(17) . .
C38 Co1 P1 117.56(16) . .
C38 Co1 P4 122.43(17) . .
C38 Co1 P2 101.34(17) . .
C38 Co1 C0AA 43.2(2) . .
C0AA Co1 S1 76.38(18) . .
C0AA Co1 P1 85.49(16) . .
C0AA Co1 P4 165.53(19) . .
C0AA Co1 P2 86.13(18) . .
C38 S1 Co1 55.8(2) . .
C26 P1 Co1 124.15(19) . .
C26 P1 C32 100.0(3) . .
C32 P1 Co1 122.05(19) . .
C3AA P1 Co1 101.02(18) . .
C3AA P1 C26 106.2(3) . .
C3AA P1 C32 100.1(3) . .
C43 P4 Co1 114.2(2) . .
C42 P4 Co1 119.6(2) . .
C42 P4 C43 98.8(3) . .
C42 P4 C44 101.1(3) . .
C44 P4 Co1 119.6(2) . .
C44 P4 C43 99.9(3) . .
C20B P2 Co1 119.6(4) . .
C14 P2 Co1 120.5(2) . .
C14 P2 C20B 104.0(4) . .
C2AA P2 Co1 103.6(2) . .
C2AA P2 C20B 103.2(4) . .
C2AA P2 C14 103.5(3) . .
C20A P2 Co1 125.0(5) . .
C20A P2 C14 100.5(5) . .
C20A P2 C2AA 100.1(5) . .
C41 P3 C40 106.3(3) . .
C41 P3 C39 109.2(3) . .
C38 P3 C41 106.5(3) . .
C38 P3 C40 118.0(3) . .
C38 P3 C39 109.4(3) . .
C39 P3 C40 107.2(3) . .
C70 C69 C74 115.1(5) . .
C70 C69 B1 123.5(5) . .
C74 C69 B1 121.3(5) . .
C3AA C7AA C0AA 118.1(5) . .
C6AA C7AA C3AA 119.4(5) . .
C6AA C7AA C0AA 122.4(5) . .
C58 C53 B1 123.3(5) . .
C54 C53 C58 114.8(5) . .
C54 C53 B1 121.4(5) . .
C53 C58 H58 119.0 . .
C57 C58 C53 122.1(6) . .
C57 C58 H58 119.0 . .
C58 C57 C60 118.4(6) . .
C56 C57 C58 120.8(6) . .
C56 C57 C60 120.8(5) . .
C46 C45 B1 122.8(5) . .
C50 C45 C46 115.1(5) . .
C50 C45 B1 121.8(5) . .
C69 C70 H70 118.4 . .
C71 C70 C69 123.3(6) . .
C71 C70 H70 118.4 . .
C61 C66 H66 118.9 . .
C61 C66 C65 122.1(6) . .
C65 C66 H66 118.9 . .
C27 C26 P1 123.9(5) . .
C31 C26 P1 117.6(4) . .
C31 C26 C27 118.4(6) . .
C66 C61 C62 116.1(5) . .
C66 C61 B1 122.4(5) . .
C62 C61 B1 121.0(5) . .
C26 C27 H27 119.8 . .
C28 C27 C26 120.4(6) . .
C28 C27 H27 119.8 . .
C33 C32 P1 117.7(5) . .
C37 C32 P1 124.7(5) . .
C37 C32 C33 117.5(6) . .
C66 C65 C67 118.6(6) . .
C64 C65 C66 119.7(6) . .
C64 C65 C67 121.8(6) . .
C53 C54 H54 118.2 . .
C55 C54 C53 123.5(6) . .
C55 C54 H54 118.2 . .
C27 C28 H28 119.7 . .
C29 C28 C27 120.7(6) . .
C29 C28 H28 119.7 . .
P3 C41 H41A 109.5 . .
P3 C41 H41B 109.5 . .
P3 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C7AA C3AA P1 114.7(4) . .
C7AA C3AA C4AA 119.3(5) . .
C4AA C3AA P1 125.7(5) . .
S1 C38 Co1 76.6(2) . .
S1 C38 P3 116.8(3) . .
P3 C38 Co1 137.1(3) . .
C0AA C38 Co1 71.2(3) . .
C0AA C38 S1 113.1(4) . .
C0AA C38 P3 126.9(4) . .
C7AA C6AA H6AA 119.9 . .
C6 C6AA C7AA 120.1(6) . .
C6 C6AA H6AA 119.9 . .
C46 C47 C51 119.9(5) . .
C48 C47 C46 121.5(6) . .
C48 C47 C51 118.5(5) . .
C45 C46 H46 119.0 . .
C47 C46 C45 121.9(5) . .
C47 C46 H46 119.0 . .
C3AA C4AA H4AA 119.6 . .
C5AA C4AA C3AA 120.8(6) . .
C5AA C4AA H4AA 119.6 . .
C69 C74 H74 118.9 . .
C73 C74 C69 122.3(6) . .
C73 C74 H74 118.9 . .
C8AA C8 C0AA 123.9(6) . .
C8AA C8 C2AA 118.9(6) . .
C2AA C8 C0AA 117.2(5) . .
C54 C55 C56 120.2(6) . .
C54 C55 C59 118.5(6) . .
C56 C55 C59 121.3(5) . .
C4AA C5AA H5AA 120.2 . .
C4AA C5AA C6 119.7(5) . .
C6 C5AA H5AA 120.2 . .
C65 C64 H64 120.3 . .
C63 C64 C65 119.5(6) . .
C63 C64 H64 120.3 . .
C57 C56 C55 118.7(5) . .
C57 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
C61 C62 H62 118.8 . .
C63 C62 C61 122.4(6) . .
C63 C62 H62 118.8 . .
F4 C51 F6 105.7(5) . .
F4 C51 F5 107.9(5) . .
F4 C51 C47 113.6(5) . .
F6 C51 C47 111.6(5) . .
F5 C51 F6 104.9(5) . .
F5 C51 C47 112.6(5) . .
C7AA C0AA Co1 113.2(4) . .
C38 C0AA Co1 65.6(3) . .
C38 C0AA C7AA 120.1(5) . .
C38 C0AA C8 116.5(5) . .
C8 C0AA Co1 117.8(4) . .
C8 C0AA C7AA 114.7(5) . .
C21B C20B P2 121.9(12) . .
C21B C20B C25B 120.0(15) . .
C25B C20B P2 118.1(11) . .
C6AA C6 H6 119.8 . .
C5AA C6 C6AA 120.4(6) . .
C5AA C6 H6 119.8 . .
C15 C14 P2 118.8(5) . .
C15 C14 C19 118.6(6) . .
C19 C14 P2 122.6(6) . .
F12 C60 F0AA 106.9(6) . .
F12 C60 F11 102.1(7) . .
F12 C60 C57 113.5(6) . .
F0AA C60 F11 104.1(6) . .
F0AA C60 C57 115.6(7) . .
F11 C60 C57 113.4(5) . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.4(6) . .
C34 C33 H33 119.3 . .
C74 C73 C72 120.6(6) . .
C74 C73 C76 118.3(6) . .
C72 C73 C76 121.1(6) . .
P3 C40 H40A 109.5 . .
P3 C40 H40B 109.5 . .
P3 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C26 C31 H31 120.0 . .
C30 C31 C26 120.0(6) . .
C30 C31 H31 120.0 . .
C8 C8AA H8AA 119.5 . .
C1AA C8AA C8 121.1(6) . .
C1AA C8AA H8AA 119.5 . .
C14 C15 H15 119.1 . .
C14 C15 C16 121.8(7) . .
C16 C15 H15 119.1 . .
C8 C2AA P2 114.9(4) . .
C8 C2AA C12 119.2(6) . .
C12 C2AA P2 125.9(5) . .
F7 C59 C55 112.8(6) . .
F9 C59 F7 104.9(5) . .
F9 C59 C55 113.0(6) . .
F8 C59 F7 107.5(6) . .
F8 C59 F9 105.0(6) . .
F8 C59 C55 113.0(6) . .
C28 C29 H29 120.4 . .
C28 C29 C30 119.1(7) . .
C30 C29 H29 120.4 . .
C31 C30 H30 119.4 . .
C29 C30 C31 121.3(6) . .
C29 C30 H30 119.4 . .
P3 C39 H39A 109.5 . .
P3 C39 H39B 109.5 . .
P3 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C33 C34 H34 120.0 . .
C35 C34 C33 120.0(7) . .
C35 C34 H34 120.0 . .
C64 C63 C62 120.2(6) . .
C64 C63 C68 119.3(6) . .
C62 C63 C68 120.4(7) . .
P4 C43 H43A 109.5 . .
P4 C43 H43B 109.5 . .
P4 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C70 C71 C72 119.9(6) . .
C70 C71 C75 120.5(6) . .
C72 C71 C75 119.5(6) . .
P4 C42 H42A 109.5 . .
P4 C42 H42B 109.5 . .
P4 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C45 C50 H50 118.6 . .
C45 C50 C49 122.8(6) . .
C49 C50 H50 118.6 . .
C24A C25A H25A 119.1 . .
C24A C25A C20A 121.7(14) . .
C20A C25A H25A 119.1 . .
C21B C22A H22A 118.1 . .
C23B C22A H22A 118.1 . .
C23B C22A C21B 123.7(17) . .
C15 C16 H16 120.8 . .
C17 C16 C15 118.5(8) . .
C17 C16 H16 120.8 . .
C69 B1 C53 112.5(5) . .
C69 B1 C45 105.7(5) . .
C69 B1 C61 112.7(5) . .
C53 B1 C45 109.8(5) . .
C61 B1 C53 102.3(4) . .
C61 B1 C45 114.0(5) . .
C65 C67 F15B 111.1(6) . .
F13A C67 C65 107.4(9) . .
F14A C67 C65 101.9(9) . .
F14A C67 F13C 96.7(11) . .
F13C C67 C65 106.2(9) . .
F14C C67 C65 118.6(7) . .
F14C C67 F13A 111.0(9) . .
F14C C67 F15C 107.9(11) . .
F14B C67 C65 114.5(8) . .
F14B C67 F15B 101.6(11) . .
F15C C67 C65 110.2(8) . .
F15C C67 F13A 100.1(11) . .
F13B C67 C65 125.5(10) . .
F13B C67 F15B 99.5(9) . .
F13B C67 F14B 101.3(10) . .
F15A C67 C65 117.5(9) . .
F15A C67 F14A 114.7(14) . .
F15A C67 F13C 116.9(12) . .
P4 C44 H44A 109.5 . .
P4 C44 H44B 109.5 . .
P4 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C14 C19 H19 119.8 . .
C18 C19 C14 120.4(8) . .
C18 C19 H19 119.8 . .
C1AA C11 H11 119.7 . .
C1AA C11 C12 120.5(6) . .
C12 C11 H11 119.7 . .
C20B C21B C22A 118.8(14) . .
C20B C21B H21B 120.6 . .
C22A C21B H21B 120.6 . .
C32 C37 H37 119.6 . .
C32 C37 C36 120.8(7) . .
C36 C37 H37 119.6 . .
C34 C35 H35 120.2 . .
C36 C35 C34 119.6(6) . .
C36 C35 H35 120.2 . .
C73 C72 H72 120.6 . .
C71 C72 C73 118.8(6) . .
C71 C72 H72 120.6 . .
C8AA C1AA H1AA 119.9 . .
C11 C1AA C8AA 120.1(6) . .
C11 C1AA H1AA 119.9 . .
C2AA C12 H12 120.1 . .
C11 C12 C2AA 119.9(6) . .
C11 C12 H12 120.1 . .
F17 C68 C63 112.3(6) . .
F18B C68 F17 107.3(5) . .
F18B C68 C63 112.2(7) . .
F16 C68 F17 106.8(7) . .
F16 C68 F18B 106.8(6) . .
F16 C68 C63 111.1(5) . .
C47 C48 H48 121.0 . .
C49 C48 C47 117.9(6) . .
C49 C48 H48 121.0 . .
C16 C17 H17 119.6 . .
C16 C17 C18 120.8(7) . .
C18 C17 H17 119.6 . .
C25A C24A H24A 119.9 . .
C25A C24A C23A 120.2(14) . .
C23A C24A H24A 119.9 . .
C50 C49 C52A 118.4(8) . .
C50 C49 C52B 118.8(8) . .
C48 C49 C50 120.7(6) . .
C48 C49 C52A 117.4(8) . .
C48 C49 C52B 119.0(8) . .
C24A C23A H23A 121.1 . .
C22B C23A C24A 117.9(14) . .
C22B C23A H23A 121.1 . .
F20 C75 F18 105.1(8) . .
F20 C75 C71 113.4(6) . .
F19 C75 F20 106.8(7) . .
F19 C75 F18 106.9(7) . .
F19 C75 C71 112.3(8) . .
F18 C75 C71 111.8(7) . .
C37 C36 H36 119.7 . .
C35 C36 C37 120.6(7) . .
C35 C36 H36 119.7 . .
F23A C76 C73 109.0(7) . .
C73 C76 F22B 114.0(10) . .
F21A C76 F23A 97.1(11) . .
F21A C76 C73 109.1(9) . .
F22A C76 F23A 111.1(12) . .
F22A C76 C73 115.8(11) . .
F22A C76 F21A 113.2(11) . .
F23B C76 F22B 104.0(12) . .
F23B C76 C73 118.8(13) . .
F23B C76 F21B 111.6(13) . .
F21B C76 F22B 89.2(14) . .
F21B C76 C73 114.8(7) . .
C19 C18 C17 119.9(8) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
F3A C52A C49 113.8(13) . .
F3A C52A F2A 115.2(18) . .
F3A C52A F1A 109.5(16) . .
F2A C52A C49 111.7(13) . .
F2A C52A F1A 114.0(18) . .
F1A C52A C49 90.0(13) . .
C79 C78 C77 126.8(16) . .
F036 C78 C77 124.1(19) . .
F036 C78 C79 109(2) . .
C78 C77 H77 118.9 . .
C79 C77 C78 122.3(14) 2_665 .
C79 C77 H77 118.9 2_665 .
C78 C79 C77 110.8(17) . 2_665
C78 C79 H79 124.6 . .
C77 C79 H79 124.6 2_665 .
F2B C52B C49 116.3(12) . .
F3B C52B C49 111.2(16) . .
F3B C52B F2B 91.3(14) . .
F3B C52B F1B 116.4(15) . .
F1B C52B C49 116.8(13) . .
F1B C52B F2B 101.8(17) . .
C20B C25B H25B 121.5 . .
C24B C25B C20B 117.1(14) . .
C24B C25B H25B 121.5 . .
C25A C20A P2 121.1(11) . .
C25A C20A C21A 119.0(14) . .
C21A C20A P2 119.8(11) . .
C20A C21A H21A 120.1 . .
C20A C21A C22B 119.7(13) . .
C22B C21A H21A 120.1 . .
C23A C22B C21A 121.4(14) . .
C23A C22B H22B 119.3 . .
C21A C22B H22B 119.3 . .
C22A C23B H23B 122.7 . .
C22A C23B C24B 114.6(17) . .
C24B C23B H23B 122.7 . .
C25B C24B H24B 117.1 . .
C23B C24B C25B 125.9(16) . .
C23B C24B H24B 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.2969(18) .
Co1 P1 2.2469(17) .
Co1 P4 2.2314(17) .
Co1 P2 2.1710(18) .
Co1 C38 1.953(6) .
Co1 C0AA 2.031(6) .
S1 C38 1.743(6) .
P1 C26 1.818(6) .
P1 C32 1.848(6) .
P1 C3AA 1.814(6) .
P4 C43 1.826(6) .
P4 C42 1.822(6) .
P4 C44 1.822(6) .
P2 C20B 2.043(15) .
P2 C14 1.848(6) .
P2 C2AA 1.815(6) .
P2 C20A 1.620(14) .
P3 C41 1.783(7) .
P3 C38 1.783(6) .
P3 C40 1.801(6) .
P3 C39 1.799(6) .
F4 C51 1.323(7) .
F6 C51 1.351(7) .
F17 C68 1.340(8) .
F7 C59 1.335(7) .
F5 C51 1.337(7) .
F18B C68 1.339(8) .
F20 C75 1.324(8) .
F16 C68 1.328(8) .
F9 C59 1.332(7) .
F12 C60 1.299(8) .
F8 C59 1.318(8) .
F0AA C60 1.302(8) .
C69 C70 1.401(8) .
C69 C74 1.405(8) .
C69 B1 1.630(9) .
F19 C75 1.323(10) .
C7AA C3AA 1.397(8) .
C7AA C6AA 1.397(8) .
C7AA C0AA 1.528(7) .
F11 C60 1.318(8) .
C53 C58 1.408(8) .
C53 C54 1.397(8) .
C53 B1 1.646(8) .
F18 C75 1.356(10) .
C58 H58 0.9500 .
C58 C57 1.396(7) .
C57 C56 1.372(8) .
C57 C60 1.482(9) .
C45 C46 1.414(7) .
C45 C50 1.380(8) .
C45 B1 1.649(9) .
C70 H70 0.9500 .
C70 C71 1.379(9) .
C66 H66 0.9500 .
C66 C61 1.389(8) .
C66 C65 1.406(8) .
C26 C27 1.401(8) .
C26 C31 1.396(8) .
C61 C62 1.397(8) .
C61 B1 1.643(8) .
C27 H27 0.9500 .
C27 C28 1.387(8) .
C32 C33 1.396(8) .
C32 C37 1.381(8) .
C65 C64 1.382(9) .
C65 C67 1.483(10) .
C54 H54 0.9500 .
C54 C55 1.377(8) .
C28 H28 0.9500 .
C28 C29 1.377(9) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C3AA C4AA 1.406(7) .
C38 C0AA 1.468(8) .
C6AA H6AA 0.9500 .
C6AA C6 1.392(8) .
C47 C46 1.384(8) .
C47 C51 1.499(8) .
C47 C48 1.375(9) .
C46 H46 0.9500 .
C4AA H4AA 0.9500 .
C4AA C5AA 1.374(8) .
C74 H74 0.9500 .
C74 C73 1.382(8) .
F13A C67 1.369(15) .
C8 C0AA 1.503(8) .
C8 C8AA 1.399(8) .
C8 C2AA 1.401(8) .
C55 C56 1.387(8) .
C55 C59 1.496(9) .
C5AA H5AA 0.9500 .
C5AA C6 1.386(8) .
C64 H64 0.9500 .
C64 C63 1.374(9) .
C56 H56 0.9500 .
C62 H62 0.9500 .
C62 C63 1.389(8) .
F23A C76 1.414(11) .
F22B C76 1.51(2) .
C20B C21B 1.37(2) .
C20B C25B 1.403(19) .
F14A C67 1.412(17) .
C6 H6 0.9500 .
C14 C15 1.378(10) .
C14 C19 1.396(9) .
C33 H33 0.9500 .
C33 C34 1.398(8) .
C73 C72 1.388(9) .
C73 C76 1.494(10) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C31 H31 0.9500 .
C31 C30 1.384(9) .
C8AA H8AA 0.9500 .
C8AA C1AA 1.376(8) .
C15 H15 0.9500 .
C15 C16 1.384(9) .
C2AA C12 1.402(8) .
C29 H29 0.9500 .
C29 C30 1.378(9) .
C30 H30 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C34 H34 0.9500 .
C34 C35 1.371(9) .
C63 C68 1.512(9) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C71 C72 1.381(9) .
C71 C75 1.496(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C50 H50 0.9500 .
C50 C49 1.401(9) .
C25A H25A 0.9500 .
C25A C24A 1.39(2) .
C25A C20A 1.393(19) .
C22A H22A 0.9500 .
C22A C21B 1.41(2) .
C22A C23B 1.36(2) .
C16 H16 0.9500 .
C16 C17 1.378(11) .
C67 F15B 1.496(14) .
C67 F13C 1.428(16) .
C67 F14C 1.331(13) .
C67 F14B 1.387(14) .
C67 F15C 1.368(15) .
C67 F13B 1.268(13) .
C67 F15A 1.150(15) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C19 H19 0.9500 .
C19 C18 1.370(10) .
C11 H11 0.9500 .
C11 C1AA 1.361(9) .
C11 C12 1.400(9) .
C21B H21B 0.9500 .
C37 H37 0.9500 .
C37 C36 1.406(9) .
C35 H35 0.9500 .
C35 C36 1.369(10) .
C72 H72 0.9500 .
C1AA H1AA 0.9500 .
C12 H12 0.9500 .
C48 H48 0.9500 .
C48 C49 1.373(9) .
C17 H17 0.9500 .
C17 C18 1.388(12) .
C24A H24A 0.9500 .
C24A C23A 1.45(2) .
C49 C52A 1.727(19) .
C49 C52B 1.543(19) .
C23A H23A 0.9500 .
C23A C22B 1.39(2) .
F21A C76 1.411(13) .
C36 H36 0.9500 .
C76 F22A 1.123(15) .
C76 F23B 1.149(16) .
C76 F21B 1.398(14) .
C18 H18 0.9500 .
F3A C52A 1.181(18) .
C52A F2A 1.21(2) .
C52A F1A 1.44(2) .
F2B C52B 1.43(2) .
C78 C77 1.488(19) .
C78 C79 1.348(19) .
C78 F036 1.294(19) .
C77 H77 0.9500 .
C77 C79 1.417(19) 2_665
F3B C52B 1.27(2) .
C79 C77 1.417(19) 2_665
C79 H79 0.9500 .
F1B C52B 1.30(2) .
C25B H25B 0.9500 .
C25B C24B 1.38(2) .
C20A C21A 1.418(19) .
C21A H21A 0.9500 .
C21A C22B 1.42(2) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C23B C24B 1.37(2) .
C24B H24B 0.9500 .
