#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:51:07 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517513.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_4517513
loop_
_publ_author_name
'Gray, Montgomery'
'Hines, Michael T.'
'Parsutkar, Mahesh M.'
'Wahlstrom, A. J.'
'Brunelli, Nicholas A.'
'RajanBabu, T. V.'
_publ_section_title
;
 Mechanism of Cobalt-Catalyzed Heterodimerization of Acrylates and
 1,3-Dienes. A Potential Role of Cationic Cobalt(I) Intermediates
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4337
_journal_page_last               4348
_journal_paper_doi               10.1021/acscatal.9b05455
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C54 H52 Co P4, C32 H12 B F24'
_chemical_formula_sum            'C86 H64 B Co F24 P4'
_chemical_formula_weight         1746.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.172(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6366(7)
_cell_length_b                   12.7954(6)
_cell_length_c                   37.4749(17)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.342
_cell_measurement_theta_min      2.420
_cell_volume                     7826.2(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            231454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         1.248
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0566 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.8405. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'Dark Bluish Green'
_exptl_crystal_colour_lustre     Dark
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       Block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         15955
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0348
_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)+(0.0485P)²+4.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13748
_reflns_number_total             15955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05455_si_003.cif
_cod_data_source_block           RBabu_MP-05-007
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_modifier' value 'Bluish' was changed
to 'bluish' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517513--4517514.cif.

 Adding full bibliography for 4517513--4517514.cif.
;
_cod_database_code               4517513
_shelx_shelxl_version_number     2018/3
_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_max   0.899
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F23B) = Uanis(F24)
Uanis(F13B) = Uanis(F13)
3. Rigid body (RIGU) restrains
 F13, F13B, F14, F14B, F15, F15B, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10, F10B, F11, F11B, F12, F12B, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F22, F22B, F23, F23B, F24, F24B, C86
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16, F16B, F17, F18, F18B, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F16, F16B, F17, F17B, F18, F18B, C78
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4. Others
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(1)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(3)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(3)
 Fixed Sof: F16(0.5) F16B(0.5) F17(0.5) F17B(0.5) F18(0.5) F18B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C58(H58), C60(H60), C64(H64), C66(H66), C68(H68),
  C72(H72), C74(H74), C76(H76), C80(H80), C82(H82), C84(H84)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16773(2) 0.29413(2) 0.36923(2) 0.01733(6) Uani 1 1 d . . . . .
P1 P 0.14779(3) 0.15878(3) 0.40517(2) 0.01924(9) Uani 1 1 d . . . . .
P2 P 0.29896(2) 0.32346(3) 0.39727(2) 0.01930(9) Uani 1 1 d . . . . .
P3 P 0.10673(3) 0.43791(3) 0.38825(2) 0.02029(9) Uani 1 1 d . . . . .
P4 P 0.14366(3) 0.33820(3) 0.30909(2) 0.02162(9) Uani 1 1 d . . . . .
C1 C 0.19853(10) 0.17120(14) 0.45297(4) 0.0243(3) Uani 1 1 d . . . . .
H1A H 0.171843 0.227913 0.464376 0.029 Uiso 1 1 calc R . . . .
H1B H 0.191191 0.105360 0.465838 0.029 Uiso 1 1 calc R . . . .
C2 C 0.29031(10) 0.19482(14) 0.45771(5) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.315079 0.144271 0.443002 0.030 Uiso 1 1 calc R . . . .
H2B H 0.316150 0.183750 0.483534 0.030 Uiso 1 1 calc R . . . .
C3 C 0.31041(10) 0.30590(13) 0.44670(4) 0.0229(3) Uani 1 1 d . . . . .
H3A H 0.367493 0.322821 0.458419 0.027 Uiso 1 1 calc R . . . .
H3B H 0.273893 0.355878 0.455959 0.027 Uiso 1 1 calc R . . . .
C4 C 0.14927(11) 0.47853(14) 0.30100(5) 0.0280(4) Uani 1 1 d . . . . .
H4A H 0.206738 0.501694 0.308930 0.034 Uiso 1 1 calc R . . . .
H4B H 0.133447 0.491747 0.274538 0.034 Uiso 1 1 calc R . . . .
C5 C 0.09427(11) 0.54436(14) 0.32077(5) 0.0288(4) Uani 1 1 d . . . . .
H5A H 0.089082 0.615237 0.309975 0.035 Uiso 1 1 calc R . . . .
H5B H 0.038899 0.512785 0.316380 0.035 Uiso 1 1 calc R . . . .
C6 C 0.12475(11) 0.55469(13) 0.36196(5) 0.0266(4) Uani 1 1 d . . . . .
H6A H 0.097156 0.615223 0.370825 0.032 Uiso 1 1 calc R . . . .
H6B H 0.184272 0.569549 0.366682 0.032 Uiso 1 1 calc R . . . .
C7 C 0.04123(10) 0.12893(13) 0.40652(5) 0.0223(3) Uani 1 1 d . . . . .
C8 C 0.00306(11) 0.17006(15) 0.43328(5) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.034659 0.205814 0.453444 0.034 Uiso 1 1 calc R . . . .
C9 C -0.08087(12) 0.15927(16) 0.43076(5) 0.0346(4) Uani 1 1 d . . . . .
H9 H -0.106403 0.187574 0.449198 0.042 Uiso 1 1 calc R . . . .
C10 C -0.12739(11) 0.10754(15) 0.40156(6) 0.0335(4) Uani 1 1 d . . . . .
H10 H -0.185096 0.102299 0.399403 0.040 Uiso 1 1 calc R . . . .
C11 C -0.08940(11) 0.06333(14) 0.37542(5) 0.0308(4) Uani 1 1 d . . . . .
H11 H -0.120987 0.025683 0.355734 0.037 Uiso 1 1 calc R . . . .
C12 C -0.00572(11) 0.07366(13) 0.37781(5) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.019841 0.042924 0.359795 0.031 Uiso 1 1 calc R . . . .
C13 C 0.18393(10) 0.03428(13) 0.39062(5) 0.0231(3) Uani 1 1 d . . . . .
C14 C 0.18554(12) -0.05611(14) 0.41140(5) 0.0324(4) Uani 1 1 d . . . . .
H14 H 0.169448 -0.053552 0.434358 0.039 Uiso 1 1 calc R . . . .
C15 C 0.21049(13) -0.14944(15) 0.39866(6) 0.0415(5) Uani 1 1 d . . . . .
H15 H 0.211485 -0.210845 0.412985 0.050 Uiso 1 1 calc R . . . .
C16 C 0.23402(12) -0.15469(16) 0.36537(6) 0.0406(5) Uani 1 1 d . . . . .
H16 H 0.251229 -0.219333 0.356887 0.049 Uiso 1 1 calc R . . . .
C17 C 0.23248(12) -0.06597(16) 0.34451(6) 0.0366(4) Uani 1 1 d . . . . .
H17 H 0.248417 -0.069172 0.321523 0.044 Uiso 1 1 calc R . . . .
C18 C 0.20753(11) 0.02827(15) 0.35718(5) 0.0287(4) Uani 1 1 d . . . . .
H18 H 0.206622 0.089440 0.342742 0.034 Uiso 1 1 calc R . . . .
C19 C 0.38233(10) 0.24338(13) 0.38640(5) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.37134(11) 0.18783(14) 0.35416(5) 0.0293(4) Uani 1 1 d . . . . .
H20 H 0.319372 0.188368 0.338272 0.035 Uiso 1 1 calc R . . . .
C21 C 0.43551(12) 0.13114(16) 0.34471(6) 0.0375(5) Uani 1 1 d . . . . .
H21 H 0.426998 0.092763 0.322597 0.045 Uiso 1 1 calc R . . . .
C22 C 0.51124(12) 0.13059(15) 0.36736(6) 0.0338(4) Uani 1 1 d . . . . .
H22 H 0.554978 0.091544 0.361013 0.041 Uiso 1 1 calc R . . . .
C23 C 0.52335(11) 0.18707(14) 0.39933(5) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.575794 0.187534 0.414845 0.035 Uiso 1 1 calc R . . . .
C24 C 0.45966(10) 0.24297(14) 0.40894(5) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.468606 0.281393 0.431049 0.031 Uiso 1 1 calc R . . . .
C25 C 0.34158(9) 0.45340(13) 0.39248(5) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.36100(11) 0.47922(14) 0.35905(5) 0.0299(4) Uani 1 1 d . . . . .
H26 H 0.355158 0.428073 0.340354 0.036 Uiso 1 1 calc R . . . .
C27 C 0.38871(11) 0.57825(15) 0.35262(6) 0.0331(4) Uani 1 1 d . . . . .
H27 H 0.401280 0.594981 0.329619 0.040 Uiso 1 1 calc R . . . .
C28 C 0.39794(11) 0.65256(15) 0.37989(6) 0.0327(4) Uani 1 1 d . . . . .
H28 H 0.416163 0.720916 0.375546 0.039 Uiso 1 1 calc R . . . .
C29 C 0.38075(12) 0.62755(15) 0.41327(6) 0.0338(4) Uani 1 1 d . . . . .
H29 H 0.387904 0.678547 0.432044 0.041 Uiso 1 1 calc R . . . .
C30 C 0.35287(11) 0.52787(14) 0.41982(5) 0.0282(4) Uani 1 1 d . . . . .
H30 H 0.341627 0.511051 0.443050 0.034 Uiso 1 1 calc R . . . .
C31 C 0.13008(10) 0.48799(13) 0.43499(5) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.17875(11) 0.57568(14) 0.44467(5) 0.0306(4) Uani 1 1 d . . . . .
H32 H 0.201623 0.611110 0.426714 0.037 Uiso 1 1 calc R . . . .
C33 C 0.19435(13) 0.61207(16) 0.48010(6) 0.0388(5) Uani 1 1 d . . . . .
H33 H 0.227962 0.671933 0.486250 0.047 Uiso 1 1 calc R . . . .
C34 C 0.16161(13) 0.56231(17) 0.50645(6) 0.0397(5) Uani 1 1 d . . . . .
H34 H 0.172645 0.587309 0.530782 0.048 Uiso 1 1 calc R . . . .
C35 C 0.11235(13) 0.47534(17) 0.49725(5) 0.0384(5) Uani 1 1 d . . . . .
H35 H 0.088962 0.441130 0.515298 0.046 Uiso 1 1 calc R . . . .
C36 C 0.09703(12) 0.43807(15) 0.46199(5) 0.0315(4) Uani 1 1 d . . . . .
H36 H 0.063686 0.377881 0.456056 0.038 Uiso 1 1 calc R . . . .
C37 C -0.00520(10) 0.43457(13) 0.38098(5) 0.0232(3) Uani 1 1 d . . . . .
C38 C -0.04905(11) 0.51364(14) 0.39440(5) 0.0317(4) Uani 1 1 d . . . . .
H38 H -0.020641 0.570353 0.407553 0.038 Uiso 1 1 calc R . . . .
C39 C -0.13367(12) 0.50969(16) 0.38863(6) 0.0395(5) Uani 1 1 d . . . . .
H39 H -0.163290 0.563271 0.397981 0.047 Uiso 1 1 calc R . . . .
C40 C -0.17504(11) 0.42769(17) 0.36924(6) 0.0387(5) Uani 1 1 d . . . . .
H40 H -0.233164 0.425192 0.365282 0.046 Uiso 1 1 calc R . . . .
C41 C -0.13265(11) 0.34946(16) 0.35560(5) 0.0327(4) Uani 1 1 d . . . . .
H41 H -0.161396 0.293755 0.341981 0.039 Uiso 1 1 calc R . . . .
C42 C -0.04758(10) 0.35264(14) 0.36189(5) 0.0248(3) Uani 1 1 d . . . . .
H42 H -0.018222 0.297952 0.352995 0.030 Uiso 1 1 calc R . . . .
C43 C 0.04044(11) 0.30008(15) 0.28596(4) 0.0262(4) Uani 1 1 d . . . . .
C44 C -0.01066(11) 0.36392(17) 0.26152(5) 0.0328(4) Uani 1 1 d . . . . .
H44 H 0.008245 0.429992 0.255028 0.039 Uiso 1 1 calc R . . . .
C45 C -0.08973(12) 0.3307(2) 0.24655(5) 0.0428(5) Uani 1 1 d . . . . .
H45 H -0.124798 0.374945 0.230061 0.051 Uiso 1 1 calc R . . . .
C46 C -0.11774(13) 0.2347(2) 0.25535(6) 0.0438(5) Uani 1 1 d . . . . .
H46 H -0.171810 0.212908 0.244974 0.053 Uiso 1 1 calc R . . . .
C47 C -0.06716(13) 0.17025(18) 0.27924(5) 0.0390(5) Uani 1 1 d . . . . .
H47 H -0.085985 0.103614 0.285219 0.047 Uiso 1 1 calc R . . . .
C48 C 0.01126(11) 0.20311(16) 0.29450(5) 0.0309(4) Uani 1 1 d . . . . .
H48 H 0.045797 0.158651 0.311105 0.037 Uiso 1 1 calc R . . . .
C49 C 0.20942(11) 0.27912(14) 0.28064(5) 0.0264(4) Uani 1 1 d . . . . .
C50 C 0.19747(12) 0.17521(16) 0.27011(5) 0.0314(4) Uani 1 1 d . . . . .
H50 H 0.151329 0.138343 0.275111 0.038 Uiso 1 1 calc R . . . .
C51 C 0.25250(13) 0.12472(17) 0.25232(5) 0.0384(5) Uani 1 1 d . . . . .
H51 H 0.243639 0.053777 0.245156 0.046 Uiso 1 1 calc R . . . .
C52 C 0.31967(14) 0.17720(18) 0.24508(5) 0.0435(5) Uani 1 1 d . . . . .
H52 H 0.357943 0.142121 0.233493 0.052 Uiso 1 1 calc R . . . .
C53 C 0.33125(14) 0.28071(19) 0.25467(6) 0.0461(6) Uani 1 1 d . . . . .
H53 H 0.377166 0.317308 0.249315 0.055 Uiso 1 1 calc R . . . .
C54 C 0.27620(13) 0.33205(17) 0.27214(6) 0.0369(5) Uani 1 1 d . . . . .
H54 H 0.284273 0.403800 0.278320 0.044 Uiso 1 1 calc R . . . .
F1 F 0.73934(7) 1.18177(8) 0.45636(3) 0.0327(2) Uani 1 1 d . . . . .
F2 F 0.81147(6) 1.06810(8) 0.49038(3) 0.0316(2) Uani 1 1 d . . . . .
F3 F 0.70716(7) 1.13709(10) 0.50701(3) 0.0411(3) Uani 1 1 d . . . . .
F4 F 0.43431(6) 1.00802(8) 0.45862(3) 0.0325(2) Uani 1 1 d . . . . .
F5 F 0.41620(7) 0.89898(12) 0.41398(3) 0.0495(3) Uani 1 1 d . . . . .
F6 F 0.45186(7) 0.84367(9) 0.46866(3) 0.0400(3) Uani 1 1 d . . . . .
F7 F 0.64660(8) 0.53278(9) 0.48595(3) 0.0397(3) Uani 1 1 d . . . . .
F8 F 0.52766(7) 0.47869(12) 0.45956(3) 0.0497(3) Uani 1 1 d . . . . .
F9 F 0.63177(8) 0.38180(9) 0.46100(3) 0.0398(3) Uani 1 1 d . . . . .
F10 F 0.5406(6) 0.3659(5) 0.32648(10) 0.0597(14) Uani 0.79(2) 1 d . U P A 1
F10B F 0.5194(12) 0.483(3) 0.3040(6) 0.057(4) Uani 0.21(2) 1 d . U P A 2
F11 F 0.5322(3) 0.5102(4) 0.29739(15) 0.0405(8) Uani 0.79(2) 1 d . U P A 1
F11B F 0.580(2) 0.3520(8) 0.3292(4) 0.055(4) Uani 0.21(2) 1 d . U P A 2
F12 F 0.6458(3) 0.4285(7) 0.3082(2) 0.0507(13) Uani 0.79(2) 1 d . U P A 1
F12B F 0.6417(15) 0.457(2) 0.3032(7) 0.049(4) Uani 0.21(2) 1 d . U P A 2
F13 F 0.40000(13) 0.8019(4) 0.30660(10) 0.0455(8) Uani 0.812(13) 1 d . U P B 1
F13B F 0.3974(7) 0.8399(13) 0.3152(4) 0.0455(8) Uani 0.188(13) 1 d . U P B 2
F14 F 0.3899(5) 0.9423(5) 0.2742(2) 0.0363(11) Uani 0.812(13) 1 d . U P B 1
F14B F 0.4326(10) 0.7792(14) 0.2682(7) 0.061(4) Uani 0.188(13) 1 d . U P B 2
F15 F 0.4389(2) 0.8015(2) 0.25525(9) 0.0403(6) Uani 0.812(13) 1 d . U P B 1
F15B F 0.397(2) 0.932(2) 0.2693(10) 0.037(4) Uani 0.188(13) 1 d . U P B 2
F16 F 0.6566(3) 1.1799(3) 0.30270(12) 0.0609(11) Uani 0.5 1 d . U P C 1
F16B F 0.6943(3) 1.1666(4) 0.31009(15) 0.0722(12) Uani 0.5 1 d . U P C 2
F17 F 0.6663(4) 1.0938(8) 0.25503(16) 0.0454(11) Uani 0.5 1 d . U P C 1
F17B F 0.6486(4) 1.1114(8) 0.25599(16) 0.0490(13) Uani 0.5 1 d . U P C 2
F18 F 0.7619(3) 1.0874(4) 0.30147(14) 0.0784(14) Uani 0.5 1 d . U P C 1
F18B F 0.7615(2) 1.0549(4) 0.28678(11) 0.0479(9) Uani 0.5 1 d . U P C 2
F19 F 0.91009(8) 0.87078(11) 0.30244(3) 0.0498(3) Uani 1 1 d . . . . .
F20 F 0.92946(8) 0.70636(10) 0.30525(3) 0.0449(3) Uani 1 1 d . . . . .
F21 F 1.02533(7) 0.80808(11) 0.32994(3) 0.0451(3) Uani 1 1 d . . . . .
F22 F 1.06660(8) 0.8119(2) 0.45834(4) 0.0563(5) Uani 0.935(3) 1 d . U P D 1
F22B F 1.0479(15) 0.753(2) 0.4604(7) 0.049(4) Uani 0.065(3) 1 d . U P D 2
F23 F 0.97175(12) 0.89459(13) 0.47697(4) 0.0672(7) Uani 0.935(3) 1 d . U P D 1
F23B F 1.0205(16) 0.8981(19) 0.4622(6) 0.0492(4) Uani 0.065(3) 1 d . U P D 2
F24 F 0.97971(11) 0.73076(14) 0.48212(4) 0.0492(4) Uani 0.935(3) 1 d . U P D 1
F24B F 0.9509(13) 0.789(3) 0.4846(5) 0.050(5) Uani 0.065(3) 1 d . U P D 2
C55 C 0.66605(10) 0.86691(12) 0.41712(4) 0.0192(3) Uani 1 1 d . . . . .
C56 C 0.71322(10) 0.94608(12) 0.43639(4) 0.0201(3) Uani 1 1 d . . . . .
H56 H 0.768738 0.953616 0.434005 0.024 Uiso 1 1 calc R . . . .
C57 C 0.68132(10) 1.01464(13) 0.45911(4) 0.0208(3) Uani 1 1 d . . . . .
C58 C 0.60014(10) 1.00873(13) 0.46248(4) 0.0224(3) Uani 1 1 d . . . . .
H58 H 0.577981 1.056509 0.477409 0.027 Uiso 1 1 calc R . . . .
C59 C 0.55228(10) 0.93111(13) 0.44345(4) 0.0223(3) Uani 1 1 d . . . . .
C60 C 0.58480(10) 0.86136(13) 0.42188(4) 0.0211(3) Uani 1 1 d . . . . .
H60 H 0.550618 0.807539 0.409808 0.025 Uiso 1 1 calc R . . . .
C61 C 0.73425(11) 1.09940(14) 0.47815(5) 0.0253(4) Uani 1 1 d . . . . .
C62 C 0.46427(11) 0.92131(15) 0.44598(5) 0.0294(4) Uani 1 1 d . . . . .
C63 C 0.66026(9) 0.67453(13) 0.38773(4) 0.0191(3) Uani 1 1 d . . . . .
C64 C 0.65019(10) 0.62795(13) 0.42048(4) 0.0209(3) Uani 1 1 d . . . . .
H64 H 0.665079 0.666374 0.442463 0.025 Uiso 1 1 calc R . . . .
C65 C 0.61929(10) 0.52784(13) 0.42184(4) 0.0219(3) Uani 1 1 d . . . . .
C66 C 0.59585(10) 0.46905(13) 0.39043(4) 0.0234(3) Uani 1 1 d . . . . .
H66 H 0.573072 0.401215 0.391245 0.028 Uiso 1 1 calc R . . . .
C67 C 0.60671(10) 0.51232(13) 0.35798(4) 0.0223(3) Uani 1 1 d . . . . .
C68 C 0.63943(10) 0.61208(13) 0.35677(4) 0.0205(3) Uani 1 1 d . . . . .
H68 H 0.647886 0.638570 0.334106 0.025 Uiso 1 1 calc R . . . .
C69 C 0.60633(11) 0.48178(14) 0.45700(5) 0.0278(4) Uani 1 1 d . . . . .
C70 C 0.58255(12) 0.45280(14) 0.32325(5) 0.0301(4) Uani 1 1 d . U . . .
C71 C 0.64721(10) 0.85363(13) 0.34845(4) 0.0193(3) Uani 1 1 d . . . . .
C72 C 0.56618(10) 0.83111(13) 0.33183(4) 0.0201(3) Uani 1 1 d . . . . .
H72 H 0.539488 0.773185 0.340322 0.024 Uiso 1 1 calc R . . . .
C73 C 0.52356(10) 0.89074(13) 0.30334(4) 0.0217(3) Uani 1 1 d . . . . .
C74 C 0.56019(10) 0.97424(13) 0.28940(5) 0.0241(3) Uani 1 1 d . . . . .
H74 H 0.531223 1.014358 0.269710 0.029 Uiso 1 1 calc R . . . .
C75 C 0.64047(10) 0.99743(13) 0.30509(5) 0.0245(3) Uani 1 1 d . . . . .
C76 C 0.68232(10) 0.93950(13) 0.33419(4) 0.0214(3) Uani 1 1 d . . . . .
H76 H 0.736818 0.958958 0.344805 0.026 Uiso 1 1 calc R . . . .
C77 C 0.43837(11) 0.85959(15) 0.28578(5) 0.0292(4) Uani 1 1 d . U . . .
C78 C 0.68289(12) 1.08604(15) 0.29051(6) 0.0363(3) Uani 1 1 d . U . . .
C79 C 0.79312(10) 0.79099(12) 0.38807(4) 0.0188(3) Uani 1 1 d . . . . .
C80 C 0.82809(10) 0.78720(12) 0.35698(4) 0.0204(3) Uani 1 1 d . . . . .
H80 H 0.793197 0.781600 0.333781 0.024 Uiso 1 1 calc R . . . .
C81 C 0.91244(10) 0.79140(13) 0.35908(4) 0.0215(3) Uani 1 1 d . . . . .
C82 C 0.96582(10) 0.79870(13) 0.39208(5) 0.0216(3) Uani 1 1 d . . . . .
H82 H 1.023271 0.803934 0.393373 0.026 Uiso 1 1 calc R . . . .
C83 C 0.93280(10) 0.79816(13) 0.42329(4) 0.0209(3) Uani 1 1 d . . . . .
C84 C 0.84852(10) 0.79279(12) 0.42122(4) 0.0201(3) Uani 1 1 d . . . . .
H84 H 0.827914 0.790260 0.443139 0.024 Uiso 1 1 calc R . . . .
C85 C 0.94442(10) 0.79386(15) 0.32450(5) 0.0279(4) Uani 1 1 d . . . . .
C86 C 0.98754(11) 0.80947(15) 0.45970(5) 0.0274(4) Uani 1 1 d . U . . .
B1 B 0.69378(11) 0.79406(14) 0.38558(5) 0.0185(3) Uani 1 1 d . . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 95.185(17) . . ?
P1 Co1 P3 107.853(17) . . ?
P1 Co1 P4 139.532(18) . . ?
P2 Co1 P3 99.716(17) . . ?
P2 Co1 P4 112.730(18) . . ?
P3 Co1 P4 96.070(17) . . ?
C1 P1 Co1 115.05(6) . . ?
C7 P1 Co1 115.67(5) . . ?
C7 P1 C1 104.90(8) . . ?
C13 P1 Co1 113.37(6) . . ?
C13 P1 C1 104.59(8) . . ?
C13 P1 C7 101.77(8) . . ?
C3 P2 Co1 110.47(6) . . ?
C19 P2 Co1 120.51(6) . . ?
C19 P2 C3 102.73(8) . . ?
C25 P2 Co1 117.54(5) . . ?
C25 P2 C3 104.09(8) . . ?
C25 P2 C19 99.32(7) . . ?
C6 P3 Co1 110.97(6) . . ?
C31 P3 Co1 123.74(6) . . ?
C31 P3 C6 101.57(8) . . ?
C37 P3 Co1 115.86(6) . . ?
C37 P3 C6 101.84(8) . . ?
C37 P3 C31 99.88(8) . . ?
C4 P4 Co1 113.70(6) . . ?
C4 P4 C43 104.85(9) . . ?
C4 P4 C49 104.69(8) . . ?
C43 P4 Co1 111.73(6) . . ?
C49 P4 Co1 117.54(6) . . ?
C49 P4 C43 103.02(8) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 112.97(12) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.55(14) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
P2 C3 H3A 108.9 . . ?
P2 C3 H3B 108.9 . . ?
C2 C3 P2 113.49(12) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
P4 C4 H4A 108.8 . . ?
P4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 P4 113.87(12) . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 C4 114.90(15) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
P3 C6 H6A 108.7 . . ?
P3 C6 H6B 108.7 . . ?
C5 C6 P3 114.27(12) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 P1 121.54(13) . . ?
C8 C7 C12 118.89(16) . . ?
C12 C7 P1 119.16(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.49(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.24(18) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.58(17) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.43(18) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.30(17) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 122.05(14) . . ?
C18 C13 P1 119.11(13) . . ?
C18 C13 C14 118.79(17) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.02(19) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.81(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.76(18) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.74(19) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.88(18) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P2 120.25(13) . . ?
C20 C19 C24 118.50(16) . . ?
C24 C19 P2 121.08(13) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.79(17) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.10(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.66(17) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.43(17) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.50(17) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 117.75(13) . . ?
C30 C25 P2 123.52(14) . . ?
C30 C25 C26 118.70(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.10(18) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.57(18) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.99(17) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.53(18) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.07(18) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P3 122.43(14) . . ?
C32 C31 C36 118.11(17) . . ?
C36 C31 P3 119.46(13) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.92(18) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.49(19) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.43(19) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.65(18) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 P3 121.13(14) . . ?
C42 C37 P3 119.80(13) . . ?
C42 C37 C38 119.07(16) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.26(18) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.88(18) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.53(17) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.54(18) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 120.70(17) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P4 123.59(15) . . ?
C44 C43 C48 118.68(17) . . ?
C48 C43 P4 117.69(14) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(2) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.83(19) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(2) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.22(19) . . ?
C47 C48 H48 119.4 . . ?
C50 C49 P4 119.40(14) . . ?
C54 C49 P4 121.75(15) . . ?
C54 C49 C50 118.55(17) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.58(19) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.76(19) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(2) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(2) . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C60 115.57(14) . . ?
C56 C55 B1 125.28(14) . . ?
C60 C55 B1 118.46(14) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.99(15) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C61 119.36(15) . . ?
C58 C57 C56 120.97(15) . . ?
C58 C57 C61 119.56(15) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.87(15) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 C60 120.94(15) . . ?
C58 C59 C62 120.17(15) . . ?
C60 C59 C62 118.89(15) . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.60(15) . . ?
C59 C60 H60 118.7 . . ?
F1 C61 C57 112.35(14) . . ?
F2 C61 F1 105.84(13) . . ?
F2 C61 F3 106.38(14) . . ?
F2 C61 C57 112.66(14) . . ?
F3 C61 F1 106.17(14) . . ?
F3 C61 C57 112.89(14) . . ?
F4 C62 F6 105.92(14) . . ?
F4 C62 C59 112.96(15) . . ?
F5 C62 F4 107.17(15) . . ?
F5 C62 F6 105.65(15) . . ?
F5 C62 C59 112.64(14) . . ?
F6 C62 C59 111.97(15) . . ?
C64 C63 B1 122.68(14) . . ?
C68 C63 C64 115.54(15) . . ?
C68 C63 B1 121.77(14) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 C63 122.21(15) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 C66 121.03(15) . . ?
C64 C65 C69 120.95(15) . . ?
C66 C65 C69 117.95(15) . . ?
C65 C66 H66 121.1 . . ?
C67 C66 C65 117.84(16) . . ?
C67 C66 H66 121.1 . . ?
C66 C67 C68 121.03(15) . . ?
C66 C67 C70 120.28(15) . . ?
C68 C67 C70 118.69(15) . . ?
C63 C68 H68 118.9 . . ?
C67 C68 C63 122.25(15) . . ?
C67 C68 H68 118.9 . . ?
F7 C69 F8 107.62(15) . . ?
F7 C69 F9 106.10(14) . . ?
F7 C69 C65 112.90(15) . . ?
F8 C69 F9 104.83(15) . . ?
F8 C69 C65 112.73(14) . . ?
F9 C69 C65 112.10(15) . . ?
F10 C70 F11 104.7(3) . . ?
F10 C70 C67 113.8(2) . . ?
F10B C70 F11B 111.5(10) . . ?
F10B C70 F12B 107.2(12) . . ?
F10B C70 C67 114.0(11) . . ?
F11 C70 C67 111.6(3) . . ?
F11B C70 F12B 100.5(11) . . ?
F11B C70 C67 111.4(8) . . ?
F12 C70 F10 108.5(3) . . ?
F12 C70 F11 104.7(3) . . ?
F12 C70 C67 112.8(3) . . ?
F12B C70 C67 111.2(12) . . ?
C72 C71 B1 122.43(14) . . ?
C76 C71 C72 115.40(15) . . ?
C76 C71 B1 121.66(14) . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.16(15) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 C77 119.36(15) . . ?
C74 C73 C72 121.21(15) . . ?
C74 C73 C77 119.30(15) . . ?
C73 C74 H74 121.1 . . ?
C73 C74 C75 117.74(15) . . ?
C75 C74 H74 121.1 . . ?
C74 C75 C76 121.00(16) . . ?
C74 C75 C78 119.54(16) . . ?
C76 C75 C78 119.46(16) . . ?
C71 C76 H76 118.8 . . ?
C75 C76 C71 122.45(15) . . ?
C75 C76 H76 118.8 . . ?
F13 C77 F14 107.5(4) . . ?
F13 C77 F15 105.8(2) . . ?
F13 C77 C73 114.40(18) . . ?
F13B C77 C73 105.2(5) . . ?
F14 C77 F15 104.9(4) . . ?
F14 C77 C73 112.9(4) . . ?
F14B C77 F13B 105.7(9) . . ?
F14B C77 F15B 112.2(18) . . ?
F14B C77 C73 115.6(8) . . ?
F15 C77 C73 110.8(2) . . ?
F15B C77 F13B 102.2(17) . . ?
F15B C77 C73 114(2) . . ?
F16 C78 C75 109.6(3) . . ?
F16B C78 F17B 110.5(5) . . ?
F16B C78 F18B 104.7(3) . . ?
F16B C78 C75 115.9(3) . . ?
F17 C78 F16 104.6(4) . . ?
F17 C78 C75 114.1(5) . . ?
F17B C78 F18B 101.7(4) . . ?
F17B C78 C75 113.1(5) . . ?
F18 C78 F16 104.4(3) . . ?
F18 C78 F17 108.8(4) . . ?
F18 C78 C75 114.5(3) . . ?
F18B C78 C75 109.7(3) . . ?
C80 C79 B1 122.06(14) . . ?
C84 C79 C80 115.58(14) . . ?
C84 C79 B1 122.36(14) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 121.93(15) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 C85 118.48(15) . . ?
C82 C81 C80 121.36(15) . . ?
C82 C81 C85 120.07(15) . . ?
C81 C82 H82 121.1 . . ?
C81 C82 C83 117.72(15) . . ?
C83 C82 H82 121.1 . . ?
C82 C83 C84 120.90(15) . . ?
C82 C83 C86 119.96(15) . . ?
C84 C83 C86 119.05(15) . . ?
C79 C84 H84 118.8 . . ?
C83 C84 C79 122.34(15) . . ?
C83 C84 H84 118.8 . . ?
F19 C85 C81 111.71(14) . . ?
F20 C85 F19 105.74(15) . . ?
F20 C85 F21 105.97(14) . . ?
F20 C85 C81 113.10(15) . . ?
F21 C85 F19 106.91(15) . . ?
F21 C85 C81 112.88(14) . . ?
F22 C86 F24 105.11(17) . . ?
F22 C86 C83 113.64(15) . . ?
F22B C86 F23B 100.7(18) . . ?
F22B C86 F24B 112.0(17) . . ?
F22B C86 C83 108.2(11) . . ?
F23 C86 F22 107.01(18) . . ?
F23 C86 F24 105.13(17) . . ?
F23 C86 C83 112.59(15) . . ?
F23B C86 C83 109.6(8) . . ?
F24 C86 C83 112.68(15) . . ?
F24B C86 F23B 114.2(18) . . ?
F24B C86 C83 111.4(10) . . ?
C55 B1 C71 101.21(12) . . ?
C63 B1 C55 110.48(13) . . ?
C63 B1 C71 111.48(13) . . ?
C63 B1 C79 108.95(13) . . ?
C79 B1 C55 113.22(13) . . ?
C79 B1 C71 111.37(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2575(5) . ?
Co1 P2 2.2633(5) . ?
Co1 P3 2.2811(5) . ?
Co1 P4 2.2823(5) . ?
P1 C1 1.8330(17) . ?
P1 C7 1.8237(17) . ?
P1 C13 1.8232(17) . ?
P2 C3 1.8388(17) . ?
P2 C19 1.8325(17) . ?
P2 C25 1.8299(17) . ?
P3 C6 1.8460(17) . ?
P3 C31 1.8343(18) . ?
P3 C37 1.8294(17) . ?
P4 C4 1.8264(18) . ?
P4 C43 1.8334(18) . ?
P4 C49 1.8323(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.533(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(2) . ?
C7 C12 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 C18 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(2) . ?
C19 C24 1.395(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 C30 1.385(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 C36 1.397(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(2) . ?
C37 C42 1.383(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 C48 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C54 1.390(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(3) . ?
C54 H54 0.9500 . ?
F1 C61 1.346(2) . ?
F2 C61 1.339(2) . ?
F3 C61 1.3394(19) . ?
F4 C62 1.340(2) . ?
F5 C62 1.337(2) . ?
F6 C62 1.349(2) . ?
F7 C69 1.331(2) . ?
F8 C69 1.331(2) . ?
F9 C69 1.347(2) . ?
F10 C70 1.331(3) . ?
F10B C70 1.219(15) . ?
F11 C70 1.365(4) . ?
F11B C70 1.311(11) . ?
F12 C70 1.323(5) . ?
F12B C70 1.349(18) . ?
F13 C77 1.325(3) . ?
F13B C77 1.426(14) . ?
F14 C77 1.350(5) . ?
F14B C77 1.216(12) . ?
F15 C77 1.366(3) . ?
F15B C77 1.24(3) . ?
F16 C78 1.385(5) . ?
F16B C78 1.258(5) . ?
F17 C78 1.308(6) . ?
F17B C78 1.348(6) . ?
F18 C78 1.299(5) . ?
F18B C78 1.399(4) . ?
F19 C85 1.340(2) . ?
F20 C85 1.329(2) . ?
F21 C85 1.334(2) . ?
F22 C86 1.326(2) . ?
F22B C86 1.23(2) . ?
F23 C86 1.319(2) . ?
F23B C86 1.26(2) . ?
F24 C86 1.334(2) . ?
F24B C86 1.24(2) . ?
C55 C56 1.394(2) . ?
C55 C60 1.399(2) . ?
C55 B1 1.640(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(2) . ?
C57 C58 1.383(2) . ?
C57 C61 1.489(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(2) . ?
C59 C60 1.383(2) . ?
C59 C62 1.491(2) . ?
C60 H60 0.9500 . ?
C63 C64 1.403(2) . ?
C63 C68 1.396(2) . ?
C63 B1 1.635(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(2) . ?
C65 C66 1.388(2) . ?
C65 C69 1.497(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(2) . ?
C67 C68 1.392(2) . ?
C67 C70 1.494(2) . ?
C68 H68 0.9500 . ?
C71 C72 1.401(2) . ?
C71 C76 1.398(2) . ?
C71 B1 1.643(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(2) . ?
C73 C74 1.382(2) . ?
C73 C77 1.496(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(2) . ?
C75 C76 1.389(2) . ?
C75 C78 1.494(2) . ?
C76 H76 0.9500 . ?
C79 C80 1.400(2) . ?
C79 C84 1.396(2) . ?
C79 B1 1.638(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.391(2) . ?
C81 C82 1.379(2) . ?
C81 C85 1.493(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(2) . ?
C83 C84 1.391(2) . ?
C83 C86 1.493(2) . ?
C84 H84 0.9500 . ?
