#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:09:01 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710548.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_7710548
loop_
_publ_author_name
'Parsutkar, Mahesh M.'
'Moore, Curtis E.'
'RajanBabu, T. V.'
_publ_section_title
;
 Activator-free single-component Co(i)-catalysts for regio- and
 enantioselective heterodimerization and hydroacylation reactions of
 1,3-dienes. New reduction procedures for synthesis of [L]Co(i)-complexes
 and comparison to in situ generated catalysts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01484J
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H54 Co P2, C32 H12 B F24'
_chemical_formula_sum            'C64 H66 B Co F24 P2'
_chemical_formula_weight         1422.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc25nxpg
_audit_creation_date             2020-07-13
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.252(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2881(15)
_cell_length_b                   17.6461(13)
_cell_length_c                   38.074(3)
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.295
_cell_measurement_theta_min      3.052
_cell_volume                     12938.0(17)
_computing_cell_refinement       'SAINT v8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            114095
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.026491
_exptl_absorpt_correction_T_min  0.010092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 114095 reflections, Rint = 0.0763
 (63862 with I > 3sig(I), Rint = 0.0637)
;
_exptl_crystal_colour            'Greenish Blue'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       Block
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 8249 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1868
_refine_ls_number_reflns         23230
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0492
_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)+(0.0723P)²+6.5638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                20824
_reflns_number_total             23230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01484j2.cif
_cod_data_source_block           RBabu_MP-05-158
_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/RSC/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 'Greenish' was
changed to 'greenish' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 'Blue' was changed to
'blue' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 
;
_cod_original_cell_volume        12938.1(17)
_cod_database_code               7710548
_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   0.942
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5647(12)
 0.4353(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F17') = Uanis(F18C)
4. Rigid body (RIGU) restrains
 F22', F23', F24', F22C, F23C, F24C, C64'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4', F5', F6', F4C, F5C, F6C, C40'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F10, F11, F12, F10B, F11B, F12B, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F16', F17', F18', F16C, F17C, F18C, C56'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F13, F14, F15, F13B, F14B, F15B, C55
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22, F23, F24, F22B, F23B, F24B, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F19, F20, F21, F19B, F20B, F21B, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F22C)=Sof(F23C)=Sof(F24C)=1-FVAR(1)
 Sof(F22')=Sof(F23')=Sof(F24')=FVAR(1)
 Sof(F4C)=Sof(F5C)=Sof(F6C)=1-FVAR(2)
 Sof(F4')=Sof(F5')=Sof(F6')=FVAR(2)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F16C)=Sof(F17C)=Sof(F18C)=1-FVAR(4)
 Sof(F16')=Sof(F17')=Sof(F18')=FVAR(4)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(5)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(F22B)=Sof(F23B)=Sof(F24B)=1-FVAR(6)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(6)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(7)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(7)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C17(H17), C20(H20), C23(H23), C26(H26), C27(H27),
 C30(H30), C13'(H13'), C16'(H16'), C17'(H17'), C20'(H20'), C23'(H23'),
 C26'(H26'), C27'(H27'), C30'(H30')
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C14(H14A,H14B), C15(H15A,H15B), C24(H24A,H24B),
 C25(H25A,H25B), C1'(H1'A,H1'B), C4'(H4'A,H4'B), C14'(H14C,H14D), C15'(H15C,
 H15D), C24'(H24C,H24D), C25'(H25C,H25D)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C9'(H9'), C10'(H10'), C11'(H11'),
 C12'(H12'), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46),
 C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62), C34'(H34'),
 C36'(H36'), C38'(H38'), C42'(H42'), C44'(H44'), C46'(H46'), C50'(H50'),
 C52'(H52'), C54'(H54'), C58'(H58'), C60'(H60'), C62'(H62')
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C5'(H5'A,H5'B,H5'C), C6'(H6'A,
 H6'B,H6'C), C18'(H18D,H18E,H18F), C19'(H19D,H19E,H19F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F), C28'(H28D,H28E,H28F), C29'(H29D,H29E,H29F), C31'(H31D,
 H31E,H31F), C32'(H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21373(6) 0.39612(6) 0.86984(3) 0.0312(3) Uani 1 1 d . . . . .
P1 P 0.16554(11) 0.50244(12) 0.85012(5) 0.0304(4) Uani 1 1 d . . . . .
P2 P 0.28501(11) 0.46239(12) 0.90493(5) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.1475(5) 0.3307(5) 0.8387(2) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.097412 0.335440 0.842554 0.044 Uiso 1 1 calc R U . . .
H1B H 0.157705 0.326907 0.813517 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1867(5) 0.2836(5) 0.8622(2) 0.0357(19) Uani 1 1 d . . . . .
C3 C 0.2596(5) 0.2931(5) 0.8642(3) 0.039(2) Uani 1 1 d . . . . .
C4 C 0.2863(5) 0.3482(5) 0.8407(2) 0.0357(19) Uani 1 1 d . . . . .
H4A H 0.273788 0.341327 0.815356 0.043 Uiso 1 1 calc R U . . .
H4B H 0.334908 0.364747 0.845765 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1515(6) 0.2364(6) 0.8891(3) 0.048(2) Uani 1 1 d . . . . .
H5A H 0.174009 0.245260 0.912497 0.071 Uiso 1 1 calc R U . . .
H5B H 0.155073 0.182621 0.883106 0.071 Uiso 1 1 calc R U . . .
H5C H 0.102387 0.250770 0.889274 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3095(5) 0.2499(6) 0.8888(2) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.351574 0.280070 0.893659 0.063 Uiso 1 1 calc R U . . .
H6B H 0.321716 0.201809 0.877868 0.063 Uiso 1 1 calc R U . . .
H6C H 0.287443 0.239702 0.910909 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2105(4) 0.5811(5) 0.8738(2) 0.0289(18) Uani 1 1 d . . . . .
C8 C 0.2573(4) 0.5617(5) 0.9009(2) 0.0292(16) Uani 1 1 d . . . . .
C9 C 0.2867(5) 0.6196(5) 0.9230(3) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.317208 0.607000 0.942555 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2706(5) 0.6943(5) 0.9157(2) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.290236 0.733250 0.930335 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2259(4) 0.7131(5) 0.8872(3) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.216569 0.764841 0.881935 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1950(5) 0.6571(5) 0.8665(2) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.163264 0.670043 0.847466 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1638(5) 0.5288(5) 0.8022(2) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.164785 0.585382 0.801171 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0907(5) 0.5048(6) 0.7891(2) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.079288 0.525703 0.765363 0.058 Uiso 1 1 calc R U . . .
H14B H 0.087426 0.448839 0.787885 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0409(5) 0.5358(6) 0.8153(3) 0.048(2) Uani 1 1 d . . . . .
H15A H -0.005947 0.514032 0.810396 0.057 Uiso 1 1 calc R U . . .
H15B H 0.037501 0.591568 0.812986 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0677(5) 0.5150(5) 0.8526(2) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.048437 0.463715 0.857621 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2226(4) 0.5010(5) 0.7801(2) 0.0361(18) Uani 1 1 d . . . . .
H17 H 0.218701 0.444712 0.777690 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2934(5) 0.5196(6) 0.7970(2) 0.048(2) Uani 1 1 d . . . . .
H18A H 0.297362 0.574525 0.800410 0.072 Uiso 1 1 calc R U . . .
H18B H 0.329382 0.502326 0.781716 0.072 Uiso 1 1 calc R U . . .
H18C H 0.299237 0.494062 0.819832 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2158(6) 0.5359(6) 0.7436(2) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.169997 0.523725 0.732508 0.074 Uiso 1 1 calc R U . . .
H19B H 0.251995 0.515383 0.729229 0.074 Uiso 1 1 calc R U . . .
H19C H 0.220929 0.591009 0.745404 0.074 Uiso 1 1 calc R U . . .
C20 C 0.0424(4) 0.5687(5) 0.8814(2) 0.0356(19) Uani 1 1 d . . . . .
H20 H 0.063226 0.619798 0.877914 0.043 Uiso 1 1 calc R U . . .
C21 C -0.0368(4) 0.5765(6) 0.8776(3) 0.050(2) Uani 1 1 d . . . . .
H21A H -0.050673 0.593886 0.853797 0.075 Uiso 1 1 calc R U . . .
H21B H -0.052148 0.613436 0.894791 0.075 Uiso 1 1 calc R U . . .
H21C H -0.058365 0.527298 0.881844 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0635(5) 0.5422(6) 0.9190(2) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.043488 0.492066 0.922973 0.068 Uiso 1 1 calc R U . . .
H22B H 0.046291 0.578330 0.935947 0.068 Uiso 1 1 calc R U . . .
H22C H 0.114245 0.539157 0.921907 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3803(4) 0.4638(5) 0.9024(2) 0.0343(18) Uani 1 1 d . . . . .
H23 H 0.392965 0.412060 0.894083 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4092(5) 0.4684(6) 0.9406(2) 0.042(2) Uani 1 1 d . . . . .
H24A H 0.457744 0.449874 0.942504 0.050 Uiso 1 1 calc R U . . .
H24B H 0.408777 0.521629 0.948859 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3643(5) 0.4201(6) 0.9627(2) 0.041(2) Uani 1 1 d . . . . .
H25A H 0.374555 0.431245 0.987926 0.049 Uiso 1 1 calc R U . . .
H25B H 0.374077 0.365846 0.958631 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2878(4) 0.4370(5) 0.9527(2) 0.0335(19) Uani 1 1 d . . . . .
H26 H 0.274943 0.483476 0.965890 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4103(4) 0.5208(5) 0.8749(2) 0.0369(19) Uani 1 1 d . . . . .
H27 H 0.370324 0.541577 0.860081 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4583(6) 0.4793(6) 0.8506(3) 0.053(3) Uani 1 1 d . . . . .
H28A H 0.501177 0.464727 0.863954 0.079 Uiso 1 1 calc R U . . .
H28B H 0.469505 0.512861 0.831225 0.079 Uiso 1 1 calc R U . . .
H28C H 0.434915 0.433814 0.841115 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4500(6) 0.5879(6) 0.8920(3) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.419356 0.615744 0.907111 0.079 Uiso 1 1 calc R U . . .
H29B H 0.465614 0.621673 0.873630 0.079 Uiso 1 1 calc R U . . .
H29C H 0.490342 0.569021 0.906196 0.079 Uiso 1 1 calc R U . . .
C30 C 0.2381(5) 0.3740(5) 0.9625(2) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.253770 0.326474 0.951050 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1638(5) 0.3882(6) 0.9490(3) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.148381 0.437418 0.957554 0.071 Uiso 1 1 calc R U . . .
H31B H 0.133804 0.348138 0.957563 0.071 Uiso 1 1 calc R U . . .
H31C H 0.161211 0.388087 0.923255 0.071 Uiso 1 1 calc R U . . .
C32 C 0.2431(6) 0.3600(6) 1.0021(3) 0.051(2) Uani 1 1 d . . . . .
H32A H 0.229982 0.406232 1.014364 0.077 Uiso 1 1 calc R U . . .
H32B H 0.290910 0.346196 1.009571 0.077 Uiso 1 1 calc R U . . .
H32C H 0.211717 0.318726 1.007793 0.077 Uiso 1 1 calc R U . . .
Co1' Co 0.73400(6) 0.59733(6) 0.62906(3) 0.0345(3) Uani 1 1 d . . . . .
P1' P 0.68308(12) 0.49263(12) 0.64555(5) 0.0333(5) Uani 1 1 d . . . . .
P2' P 0.79995(12) 0.52969(13) 0.59648(6) 0.0335(5) Uani 1 1 d . . . . .
C1' C 0.6717(6) 0.6657(6) 0.6586(3) 0.048(2) Uani 1 1 d . . . . .
H1'A H 0.621076 0.663969 0.652546 0.058 Uiso 1 1 calc R U . . .
H1'B H 0.683595 0.668183 0.684200 0.058 Uiso 1 1 calc R U . . .
C2' C 0.7114(6) 0.7100(5) 0.6371(3) 0.046(2) Uani 1 1 d . . . . .
C3' C 0.7857(6) 0.6976(6) 0.6384(3) 0.047(2) Uani 1 1 d . . . . .
C4' C 0.8107(5) 0.6393(6) 0.6616(3) 0.044(2) Uani 1 1 d . . . . .
H4'A H 0.800338 0.644888 0.686660 0.053 Uiso 1 1 calc R U . . .
H4'B H 0.858186 0.620258 0.658229 0.053 Uiso 1 1 calc R U . . .
C5' C 0.6774(6) 0.7596(5) 0.6093(3) 0.051(2) Uani 1 1 d . . . . .
H5'A H 0.698818 0.750648 0.586897 0.076 Uiso 1 1 calc R U . . .
H5'B H 0.683464 0.812824 0.616052 0.076 Uiso 1 1 calc R U . . .
H5'C H 0.627772 0.747668 0.606617 0.076 Uiso 1 1 calc R U . . .
C6' C 0.8326(6) 0.7419(6) 0.6161(3) 0.054(3) Uani 1 1 d . . . . .
H6'A H 0.871833 0.710052 0.610012 0.082 Uiso 1 1 calc R U . . .
H6'B H 0.850055 0.786504 0.629130 0.082 Uiso 1 1 calc R U . . .
H6'C H 0.806771 0.758179 0.594494 0.082 Uiso 1 1 calc R U . . .
C7' C 0.7235(5) 0.4141(5) 0.6241(2) 0.0342(19) Uani 1 1 d . . . . .
C8' C 0.7710(5) 0.4312(5) 0.5983(2) 0.036(2) Uani 1 1 d . . . . .
C9' C 0.7967(5) 0.3738(5) 0.5781(2) 0.0375(19) Uani 1 1 d . . . . .
H9' H 0.825867 0.386076 0.559681 0.045 Uiso 1 1 calc R U . . .
C10' C 0.7805(5) 0.2978(5) 0.5844(3) 0.042(2) Uani 1 1 d . . . . .
H10' H 0.798229 0.258890 0.570166 0.050 Uiso 1 1 calc R U . . .
C11' C 0.7379(5) 0.2797(6) 0.6117(2) 0.042(2) Uani 1 1 d . . . . .
H11' H 0.728267 0.228238 0.616952 0.050 Uiso 1 1 calc R U . . .
C12' C 0.7098(5) 0.3375(5) 0.6312(2) 0.0341(19) Uani 1 1 d . . . . .
H12' H 0.680726 0.325074 0.649656 0.041 Uiso 1 1 calc R U . . .
C13' C 0.6796(5) 0.4666(5) 0.6934(2) 0.040(2) Uani 1 1 d . . . . .
H13' H 0.676756 0.410073 0.694274 0.047 Uiso 1 1 calc R U . . .
C14' C 0.6066(5) 0.4967(6) 0.7016(3) 0.053(3) Uani 1 1 d . . . . .
H14C H 0.592912 0.476754 0.724532 0.064 Uiso 1 1 calc R U . . .
H14D H 0.606899 0.552748 0.702755 0.064 Uiso 1 1 calc R U . . .
C15' C 0.5577(6) 0.4706(6) 0.6731(3) 0.055(3) Uani 1 1 d . . . . .
H15C H 0.513037 0.497638 0.674611 0.066 Uiso 1 1 calc R U . . .
H15D H 0.548867 0.415753 0.676066 0.066 Uiso 1 1 calc R U . . .
C16' C 0.5862(5) 0.4845(5) 0.6365(3) 0.044(2) Uani 1 1 d . . . . .
H16' H 0.569444 0.535758 0.628691 0.052 Uiso 1 1 calc R U . . .
C17' C 0.7414(6) 0.4892(6) 0.7179(2) 0.049(2) Uani 1 1 d . . . . .
H17' H 0.743140 0.545758 0.719111 0.058 Uiso 1 1 calc R U . . .
C18' C 0.8080(7) 0.4618(7) 0.7058(3) 0.064(3) Uani 1 1 d . . . . .
H18D H 0.808222 0.406312 0.705622 0.096 Uiso 1 1 calc R U . . .
H18E H 0.846007 0.480280 0.721749 0.096 Uiso 1 1 calc R U . . .
H18F H 0.814317 0.480745 0.681983 0.096 Uiso 1 1 calc R U . . .
C19' C 0.7274(7) 0.4580(6) 0.7555(2) 0.059(3) Uani 1 1 d . . . . .
H19D H 0.687496 0.484353 0.764605 0.089 Uiso 1 1 calc R U . . .
H19E H 0.768508 0.466546 0.771371 0.089 Uiso 1 1 calc R U . . .
H19F H 0.717648 0.403519 0.754045 0.089 Uiso 1 1 calc R U . . .
C20' C 0.5584(5) 0.4280(6) 0.6086(3) 0.049(2) Uani 1 1 d . . . . .
H20' H 0.578652 0.377283 0.614857 0.059 Uiso 1 1 calc R U . . .
C21' C 0.4787(6) 0.4208(7) 0.6090(4) 0.064(3) Uani 1 1 d . . . . .
H21D H 0.465851 0.407563 0.632809 0.096 Uiso 1 1 calc R U . . .
H21E H 0.462497 0.381053 0.592552 0.096 Uiso 1 1 calc R U . . .
H21F H 0.457087 0.469137 0.602018 0.096 Uiso 1 1 calc R U . . .
C22' C 0.5792(5) 0.4472(6) 0.5719(3) 0.051(3) Uani 1 1 d . . . . .
H22D H 0.563799 0.498771 0.565825 0.077 Uiso 1 1 calc R U . . .
H22E H 0.557420 0.411294 0.555032 0.077 Uiso 1 1 calc R U . . .
H22F H 0.629793 0.444132 0.571083 0.077 Uiso 1 1 calc R U . . .
C23' C 0.8975(5) 0.5280(6) 0.6026(3) 0.042(2) Uani 1 1 d . . . . .
H23' H 0.911773 0.580215 0.610197 0.050 Uiso 1 1 calc R U . . .
C24' C 0.9218(5) 0.5182(6) 0.5649(3) 0.050(2) Uani 1 1 d . . . . .
H24C H 0.971085 0.533414 0.563850 0.060 Uiso 1 1 calc R U . . .
H24D H 0.917131 0.464710 0.557305 0.060 Uiso 1 1 calc R U . . .
C25' C 0.8760(6) 0.5686(7) 0.5413(3) 0.057(3) Uani 1 1 d . . . . .
H25C H 0.884326 0.557754 0.516409 0.069 Uiso 1 1 calc R U . . .
H25D H 0.887970 0.622336 0.546048 0.069 Uiso 1 1 calc R U . . .
C26' C 0.7979(6) 0.5552(6) 0.5479(2) 0.046(2) Uani 1 1 d . . . . .
H26' H 0.781134 0.510249 0.533798 0.055 Uiso 1 1 calc R U . . .
C27' C 0.9301(5) 0.4730(7) 0.6312(3) 0.057(3) Uani 1 1 d . . . . .
H27' H 0.893056 0.458590 0.647276 0.069 Uiso 1 1 calc R U . . .
C28' C 0.9860(8) 0.5195(11) 0.6526(5) 0.111(7) Uani 1 1 d . . . . .
H28D H 1.011355 0.486152 0.669418 0.167 Uiso 1 1 calc R U . . .
H28E H 0.963539 0.560095 0.665327 0.167 Uiso 1 1 calc R U . . .
H28F H 1.018465 0.541587 0.636552 0.167 Uiso 1 1 calc R U . . .
C29' C 0.9623(8) 0.4013(8) 0.6180(5) 0.099(6) Uani 1 1 d . . . . .
H29D H 1.011210 0.410581 0.613696 0.148 Uiso 1 1 calc R U . . .
H29E H 0.937525 0.385318 0.596064 0.148 Uiso 1 1 calc R U . . .
H29F H 0.959206 0.361253 0.635701 0.148 Uiso 1 1 calc R U . . .
C30' C 0.7520(6) 0.6208(6) 0.5387(2) 0.044(2) Uani 1 1 d . . . . .
H30' H 0.771098 0.666471 0.551414 0.053 Uiso 1 1 calc R U . . .
C31' C 0.6779(6) 0.6086(6) 0.5490(3) 0.054(3) Uani 1 1 d . . . . .
H31D H 0.661670 0.558600 0.540816 0.081 Uiso 1 1 calc R U . . .
H31E H 0.647801 0.647887 0.538173 0.081 Uiso 1 1 calc R U . . .
H31F H 0.676292 0.611271 0.574644 0.081 Uiso 1 1 calc R U . . .
C32' C 0.7523(9) 0.6362(7) 0.4984(3) 0.067(3) Uani 1 1 d . . . . .
H32D H 0.799033 0.651542 0.492338 0.101 Uiso 1 1 calc R U . . .
H32E H 0.719301 0.676782 0.491947 0.101 Uiso 1 1 calc R U . . .
H32F H 0.738877 0.589976 0.485433 0.101 Uiso 1 1 calc R U . . .
F1 F 0.0516(4) 0.6478(5) 0.53508(18) 0.077(2) Uani 1 1 d . . . . .
F2 F 0.0827(6) 0.7582(5) 0.5513(3) 0.127(5) Uani 1 1 d . . . . .
F3 F -0.0113(4) 0.7138(5) 0.5662(2) 0.085(2) Uani 1 1 d . . . . .
F4 F 0.0579(6) 0.7585(5) 0.69118(19) 0.114(4) Uani 1 1 d . . . . .
F5 F 0.1539(5) 0.7237(5) 0.7105(2) 0.100(3) Uani 1 1 d . . . . .
F6 F 0.0729(5) 0.6459(4) 0.71348(17) 0.082(2) Uani 1 1 d . . . . .
F7 F 0.0815(3) 0.3153(3) 0.67598(16) 0.0528(14) Uani 1 1 d . . . . .
F8 F 0.0834(3) 0.3952(4) 0.71777(19) 0.0677(17) Uani 1 1 d . . . . .
F9 F 0.1304(4) 0.2854(4) 0.7253(2) 0.078(2) Uani 1 1 d . . . . .
F16 F 0.3349(4) 0.3473(5) 0.48693(16) 0.080(2) Uani 1 1 d . . . . .
F17 F 0.3762(4) 0.3035(5) 0.5355(2) 0.084(2) Uani 1 1 d . . . . .
F18 F 0.3994(4) 0.4146(4) 0.5211(2) 0.084(2) Uani 1 1 d . . . . .
F10 F 0.3765(17) 0.3545(15) 0.7491(6) 0.096(7) Uani 0.608(19) 1 d . . P A 1
F11 F 0.3916(7) 0.2823(8) 0.7060(4) 0.078(4) Uani 0.608(19) 1 d . . P A 1
F12 F 0.4311(8) 0.3943(13) 0.7066(6) 0.104(6) Uani 0.608(19) 1 d . . P A 1
F13 F 0.0419(10) 0.3978(16) 0.5418(6) 0.060(5) Uani 0.319(16) 1 d . . P B 1
F14 F 0.0875(11) 0.2922(13) 0.5330(6) 0.060(5) Uani 0.319(16) 1 d . . P B 1
F15 F 0.0826(17) 0.371(2) 0.4906(8) 0.052(6) Uani 0.319(16) 1 d . . P B 1
F19 F 0.4425(6) 0.6082(7) 0.5388(3) 0.086(4) Uani 0.814(19) 1 d . . P C 1
F20 F 0.4224(7) 0.7257(8) 0.5470(4) 0.104(5) Uani 0.814(19) 1 d . . P C 1
F21 F 0.5161(5) 0.6737(9) 0.5713(4) 0.086(4) Uani 0.814(19) 1 d . . P C 1
F22 F 0.4227(9) 0.7578(7) 0.6936(4) 0.115(5) Uani 0.765(19) 1 d . . P D 1
F23 F 0.4912(8) 0.6689(11) 0.6990(5) 0.116(4) Uani 0.765(19) 1 d . . P D 1
F24 F 0.3889(11) 0.6580(11) 0.7191(4) 0.119(5) Uani 0.765(19) 1 d . . P D 1
F10B F 0.3745(14) 0.333(2) 0.7453(9) 0.070(6) Uani 0.392(19) 1 d . . P A 2
F11B F 0.4218(10) 0.3268(15) 0.6934(6) 0.077(5) Uani 0.392(19) 1 d . . P A 2
F12B F 0.4213(11) 0.4283(13) 0.7209(6) 0.064(4) Uani 0.392(19) 1 d . . P A 2
F13B F 0.0503(5) 0.4398(7) 0.5250(3) 0.063(3) Uani 0.681(16) 1 d . . P B 2
F14B F 0.0626(6) 0.3312(9) 0.5482(3) 0.084(4) Uani 0.681(16) 1 d . . P B 2
F15B F 0.0897(11) 0.3504(10) 0.4956(4) 0.068(4) Uani 0.681(16) 1 d . . P B 2
F19B F 0.413(2) 0.664(3) 0.5367(11) 0.076(9) Uani 0.186(19) 1 d . . P C 2
F20B F 0.452(3) 0.746(2) 0.5674(15) 0.076(11) Uani 0.186(19) 1 d . . P C 2
F21B F 0.504(3) 0.642(3) 0.5643(17) 0.079(9) Uani 0.186(19) 1 d . . P C 2
F22B F 0.363(3) 0.724(3) 0.7069(8) 0.107(9) Uani 0.235(19) 1 d . . P D 2
F23B F 0.482(3) 0.709(4) 0.6916(17) 0.124(14) Uani 0.235(19) 1 d . . P D 2
F24B F 0.420(3) 0.626(3) 0.7185(13) 0.095(8) Uani 0.235(19) 1 d . . P D 2
C33 C 0.1787(5) 0.5795(5) 0.6216(2) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.1432(5) 0.6115(4) 0.5925(2) 0.0329(19) Uani 1 1 d . . . . .
H34 H 0.155537 0.595326 0.569854 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0908(4) 0.6656(5) 0.5941(2) 0.0352(19) Uani 1 1 d . . . . .
C36 C 0.0730(5) 0.6937(6) 0.6265(2) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.037338 0.730456 0.628099 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1085(5) 0.6666(6) 0.6561(3) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.1603(5) 0.6102(5) 0.6537(2) 0.037(2) Uani 1 1 d . . . . .
H38 H 0.183650 0.592532 0.674735 0.045 Uiso 1 1 calc R U . . .
C39 C 0.0555(5) 0.6975(5) 0.5613(2) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.0956(8) 0.6993(8) 0.6924(3) 0.073(4) Uani 1 1 d . . . . .
C41 C 0.2475(5) 0.4621(5) 0.6529(2) 0.0341(19) Uani 1 1 d . . . . .
C42 C 0.1864(5) 0.4293(5) 0.6647(2) 0.0334(18) Uani 1 1 d . . . . .
H42 H 0.142704 0.444827 0.654400 0.040 Uiso 1 1 calc R U . . .
C43 C 0.1885(5) 0.3743(5) 0.6912(2) 0.0352(19) Uani 1 1 d . . . . .
C44 C 0.2505(6) 0.3503(6) 0.7073(3) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.251435 0.313984 0.725791 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3121(5) 0.3810(6) 0.6956(3) 0.043(2) Uani 1 1 d . . . . .
C46 C 0.3095(5) 0.4352(5) 0.6692(2) 0.0350(19) Uani 1 1 d . . . . .
H46 H 0.352010 0.455033 0.661762 0.042 Uiso 1 1 calc R U . . .
C47 C 0.1214(5) 0.3431(6) 0.7028(2) 0.042(2) Uani 1 1 d . . . . .
C48 C 0.3795(6) 0.3572(7) 0.7139(3) 0.058(2) Uani 1 1 d . . . . .
C49 C 0.2373(4) 0.4679(5) 0.5841(2) 0.0299(17) Uani 1 1 d . . . . .
C50 C 0.1713(4) 0.4451(5) 0.5703(2) 0.0326(19) Uani 1 1 d . . . . .
H50 H 0.131023 0.462322 0.581201 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1638(5) 0.3975(6) 0.5410(2) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.2219(5) 0.3717(5) 0.5246(2) 0.038(2) Uani 1 1 d . . . . .
H52 H 0.216877 0.340358 0.504292 0.046 Uiso 1 1 calc R U . . .
C53 C 0.2875(5) 0.3926(6) 0.5384(2) 0.0370(19) Uani 1 1 d . . . . .
C54 C 0.2938(5) 0.4399(5) 0.5676(2) 0.037(2) Uani 1 1 d . . . . .
H54 H 0.338996 0.453486 0.576574 0.044 Uiso 1 1 calc R U . . .
C55 C 0.0932(5) 0.3757(6) 0.5276(3) 0.0448(17) Uani 1 1 d . . . . .
C56 C 0.3489(5) 0.3645(6) 0.5207(3) 0.046(2) Uani 1 1 d . . . . .
C57 C 0.3141(4) 0.5767(5) 0.6216(2) 0.036(2) Uani 1 1 d . . . . .
C58 C 0.3500(5) 0.5975(5) 0.5928(2) 0.039(2) Uani 1 1 d . . . . .
H58 H 0.334558 0.579605 0.570137 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4094(6) 0.6450(6) 0.5962(3) 0.051(3) Uani 1 1 d . . . . .
C60 C 0.4328(6) 0.6728(6) 0.6289(3) 0.055(3) Uani 1 1 d . . . . .
H60 H 0.473092 0.703762 0.631467 0.066 Uiso 1 1 calc R U . . .
C61 C 0.3958(6) 0.6541(6) 0.6576(3) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.3393(5) 0.6073(5) 0.6549(3) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.316156 0.594604 0.675474 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4472(5) 0.6643(7) 0.5636(3) 0.058(2) Uani 1 1 d . . . . .
C64 C 0.4193(9) 0.6861(9) 0.6938(4) 0.086(3) Uani 1 1 d . . . . .
B1 B 0.2442(5) 0.5216(6) 0.6194(2) 0.031(2) Uani 1 1 d . . . . .
F1' F 0.5568(4) 0.3349(4) 0.96164(14) 0.0619(18) Uani 1 1 d . . . . .
F2' F 0.5732(4) 0.2249(4) 0.9405(2) 0.079(2) Uani 1 1 d . . . . .
F3' F 0.4792(3) 0.2839(5) 0.92789(18) 0.070(2) Uani 1 1 d . . . . .
F7' F 0.5354(3) 0.6641(4) 0.82234(16) 0.0582(16) Uani 1 1 d . . . . .
F8' F 0.5368(3) 0.5829(4) 0.78067(17) 0.0622(16) Uani 1 1 d . . . . .
F9' F 0.5711(3) 0.6980(4) 0.77260(19) 0.075(2) Uani 1 1 d . . . . .
F10' F 0.8162(3) 0.6917(5) 0.7588(2) 0.088(3) Uani 1 1 d . . . . .
F11' F 0.8690(4) 0.6984(4) 0.80970(19) 0.072(2) Uani 1 1 d . . . . .
F12' F 0.8738(3) 0.5984(4) 0.7798(2) 0.0738(19) Uani 1 1 d . . . . .
F13' F 0.5513(3) 0.5575(3) 0.97446(15) 0.0498(14) Uani 1 1 d . . . . .
F14' F 0.5610(3) 0.6703(4) 0.95411(16) 0.0572(16) Uani 1 1 d . . . . .
F15' F 0.6008(3) 0.6436(4) 1.00671(13) 0.0519(14) Uani 1 1 d . . . . .
F19' F 0.9410(5) 0.3909(5) 0.96215(19) 0.090(3) Uani 1 1 d . . . . .
F20' F 0.9149(4) 0.2757(5) 0.9538(2) 0.099(3) Uani 1 1 d . . . . .
F21' F 1.0044(3) 0.3222(5) 0.9328(2) 0.078(2) Uani 1 1 d . . . . .
F4' F 0.575(2) 0.2320(13) 0.7980(7) 0.066(6) Uani 0.29(2) 1 d . . P E 1
F5' F 0.5923(18) 0.3360(17) 0.7764(7) 0.061(5) Uani 0.29(2) 1 d . . P E 1
F6' F 0.4924(13) 0.311(2) 0.7972(8) 0.068(6) Uani 0.29(2) 1 d . . P E 1
F16' F 0.8659(5) 0.6085(7) 1.0091(2) 0.074(3) Uani 0.761(10) 1 d . . P F 1
F17' F 0.8488(5) 0.7105(5) 0.9834(3) 0.076(2) Uani 0.761(10) 1 d . . P F 1
F18' F 0.9066(5) 0.6291(7) 0.9578(3) 0.080(3) Uani 0.761(10) 1 d . . P F 1
F22' F 0.8913(10) 0.2465(9) 0.8055(4) 0.115(6) Uani 0.640(19) 1 d . . P G 1
F23' F 0.9675(9) 0.3334(12) 0.8053(4) 0.098(4) Uani 0.640(19) 1 d . . P G 1
F24' F 0.8680(12) 0.3553(15) 0.7814(4) 0.121(7) Uani 0.640(19) 1 d . . P G 1
F4C F 0.6116(8) 0.2562(9) 0.7905(3) 0.076(4) Uani 0.71(2) 1 d . . P E 2
F5C F 0.5580(8) 0.3587(6) 0.7795(3) 0.064(3) Uani 0.71(2) 1 d . . P E 2
F6C F 0.5055(7) 0.2643(10) 0.8011(3) 0.078(4) Uani 0.71(2) 1 d . . P E 2
F16C F 0.850(2) 0.666(2) 1.0093(8) 0.084(7) Uani 0.239(10) 1 d . . P F 2
F17C F 0.8817(17) 0.687(2) 0.9623(9) 0.073(6) Uani 0.239(10) 1 d . . P F 2
F18C F 0.9003(16) 0.5807(16) 0.9817(10) 0.076(2) Uani 0.239(10) 1 d . . P F 2
F22C F 0.8430(15) 0.3004(19) 0.7870(5) 0.093(7) Uani 0.360(19) 1 d . . P G 2
F23C F 0.957(2) 0.290(3) 0.8063(14) 0.153(13) Uani 0.360(19) 1 d . . P G 2
F24C F 0.9085(16) 0.3941(16) 0.7862(6) 0.089(6) Uani 0.360(19) 1 d . . P G 2
C33' C 0.6606(5) 0.4151(4) 0.8763(2) 0.0309(18) Uani 1 1 d . . . . .
C34' C 0.6318(4) 0.3802(5) 0.9055(2) 0.0309(18) Uani 1 1 d . . . . .
H34' H 0.649286 0.393541 0.928466 0.037 Uiso 1 1 calc R U . . .
C35' C 0.5791(5) 0.3275(5) 0.9017(2) 0.0356(19) Uani 1 1 d . . . . .
C36' C 0.5569(5) 0.3002(5) 0.8682(2) 0.036(2) Uani 1 1 d . . . . .
H36' H 0.522158 0.262107 0.865522 0.043 Uiso 1 1 calc R U . . .
C37' C 0.5869(5) 0.3303(5) 0.8393(2) 0.038(2) Uani 1 1 d . . . . .
C38' C 0.6381(4) 0.3857(5) 0.8428(2) 0.0321(18) Uani 1 1 d . . . . .
H38' H 0.658516 0.404199 0.822402 0.038 Uiso 1 1 calc R U . . .
C39' C 0.5480(5) 0.2935(5) 0.9325(3) 0.042(2) Uani 1 1 d . . . . .
C40' C 0.5640(5) 0.3032(6) 0.8030(2) 0.0440(16) Uani 1 1 d . . . . .
C41' C 0.7176(4) 0.5369(5) 0.8471(2) 0.0297(17) Uani 1 1 d . . . . .
C42' C 0.6527(4) 0.5634(5) 0.8345(2) 0.0329(19) Uani 1 1 d . . . . .
H42' H 0.612289 0.544237 0.844547 0.039 Uiso 1 1 calc R U . . .
C43' C 0.6452(4) 0.6169(5) 0.8077(2) 0.0333(19) Uani 1 1 d . . . . .
C44' C 0.7022(4) 0.6470(5) 0.7925(2) 0.0337(19) Uani 1 1 d . . . . .
H44' H 0.696488 0.683053 0.774049 0.040 Uiso 1 1 calc R U . . .
C45' C 0.7679(5) 0.6236(5) 0.8045(2) 0.035(2) Uani 1 1 d . . . . .
C46' C 0.7757(4) 0.5703(5) 0.8318(2) 0.0314(18) Uani 1 1 d . . . . .
H46' H 0.821099 0.556122 0.840280 0.038 Uiso 1 1 calc R U . . .
C47' C 0.5738(5) 0.6405(6) 0.7954(3) 0.048(2) Uani 1 1 d . . . . .
C48' C 0.8306(5) 0.6537(6) 0.7888(2) 0.040(2) Uani 1 1 d . . . . .
C49' C 0.7258(4) 0.5268(5) 0.9155(2) 0.0307(17) Uani 1 1 d . . . . .
C50' C 0.6642(4) 0.5485(5) 0.9307(2) 0.0294(18) Uani 1 1 d . . . . .
H50' H 0.621244 0.530044 0.920619 0.035 Uiso 1 1 calc R U . . .
C51' C 0.6632(4) 0.5962(5) 0.9603(2) 0.0332(19) Uani 1 1 d . . . . .
C52' C 0.7239(5) 0.6248(5) 0.9749(2) 0.0346(19) Uani 1 1 d . . . . .
H52' H 0.723680 0.657114 0.994875 0.041 Uiso 1 1 calc R U . . .
C53' C 0.7855(4) 0.6062(5) 0.9604(2) 0.0328(19) Uani 1 1 d . . . . .
C54' C 0.7859(5) 0.5595(5) 0.9310(2) 0.0329(19) Uani 1 1 d . . . . .
H54' H 0.828933 0.549389 0.921022 0.039 Uiso 1 1 calc R U . . .
C55' C 0.5937(5) 0.6164(5) 0.9735(2) 0.0327(19) Uani 1 1 d . . . . .
C56' C 0.8526(5) 0.6343(6) 0.9779(3) 0.0438(16) Uani 1 1 d . . . . .
C57' C 0.7970(4) 0.4244(4) 0.8776(2) 0.0301(18) Uani 1 1 d . . . . .
C58' C 0.8367(4) 0.4008(5) 0.9072(2) 0.0312(17) Uani 1 1 d . . . . .
H58' H 0.822802 0.415477 0.929785 0.037 Uiso 1 1 calc R U . . .
C59' C 0.8967(4) 0.3559(5) 0.9050(2) 0.038(2) Uani 1 1 d . . . . .
C60' C 0.9175(5) 0.3310(6) 0.8731(3) 0.050(2) Uani 1 1 d . . . . .
H60' H 0.957351 0.299782 0.871677 0.060 Uiso 1 1 calc R U . . .
C61' C 0.8782(5) 0.3529(6) 0.8427(3) 0.046(2) Uani 1 1 d . . . . .
C62' C 0.8196(5) 0.3978(5) 0.8457(2) 0.041(2) Uani 1 1 d . . . . .
H62' H 0.793370 0.411213 0.824794 0.049 Uiso 1 1 calc R U . . .
C63' C 0.9395(5) 0.3348(5) 0.9381(3) 0.045(2) Uani 1 1 d . . . . .
C64' C 0.8991(8) 0.3269(9) 0.8079(4) 0.084(3) Uani 1 1 d . . . . .
B1' B 0.7245(5) 0.4741(5) 0.8795(2) 0.0300(19) 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_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.1c06245 2021
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
P2 Co1 P1 89.50(9) . . ?
C1 Co1 P1 92.6(3) . . ?
C1 Co1 P2 177.6(3) . . ?
C1 Co1 C2 40.1(4) . . ?
C2 Co1 P1 132.1(3) . . ?
C2 Co1 P2 137.7(3) . . ?
C3 Co1 P1 154.1(3) . . ?
C3 Co1 P2 106.1(3) . . ?
C3 Co1 C1 72.3(4) . . ?
C3 Co1 C2 40.2(4) . . ?
C4 Co1 P1 117.5(3) . . ?
C4 Co1 P2 97.3(3) . . ?
C4 Co1 C1 82.8(4) . . ?
C4 Co1 C2 72.4(4) . . ?
C4 Co1 C3 41.4(4) . . ?
C7 P1 Co1 107.3(3) . . ?
C7 P1 C13 105.6(4) . . ?
C7 P1 C16 109.1(4) . . ?
C13 P1 Co1 121.6(3) . . ?
C13 P1 C16 93.3(4) . . ?
C16 P1 Co1 118.7(3) . . ?
C8 P2 Co1 106.7(3) . . ?
C8 P2 C23 105.6(4) . . ?
C8 P2 C26 107.6(4) . . ?
C23 P2 Co1 124.4(3) . . ?
C23 P2 C26 94.6(4) . . ?
C26 P2 Co1 116.5(3) . . ?
Co1 C1 H1A 116.5 . . ?
Co1 C1 H1B 116.5 . . ?
H1A C1 H1B 113.5 . . ?
C2 C1 Co1 70.7(5) . . ?
C2 C1 H1A 116.5 . . ?
C2 C1 H1B 116.5 . . ?
C1 C2 Co1 69.2(5) . . ?
C1 C2 C3 117.3(8) . . ?
C1 C2 C5 120.7(9) . . ?
C3 C2 Co1 68.7(5) . . ?
C3 C2 C5 121.0(8) . . ?
C5 C2 Co1 123.6(6) . . ?
C2 C3 Co1 71.1(5) . . ?
C2 C3 C4 116.0(8) . . ?
C2 C3 C6 124.6(8) . . ?
C4 C3 Co1 68.6(5) . . ?
C4 C3 C6 119.3(9) . . ?
C6 C3 Co1 130.5(7) . . ?
Co1 C4 H4A 116.6 . . ?
Co1 C4 H4B 116.6 . . ?
C3 C4 Co1 70.0(5) . . ?
C3 C4 H4A 116.6 . . ?
C3 C4 H4B 116.6 . . ?
H4A C4 H4B 113.6 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 116.7(6) . . ?
C8 C7 C12 120.7(8) . . ?
C12 C7 P1 122.5(7) . . ?
C7 C8 P2 118.4(6) . . ?
C7 C8 C9 119.2(8) . . ?
C9 C8 P2 122.2(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
P1 C13 H13 106.5 . . ?
C14 C13 P1 102.2(6) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C17 115.6(8) . . ?
C17 C13 P1 118.7(6) . . ?
C17 C13 H13 106.5 . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 C13 107.0(8) . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.2(8) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
P1 C16 H16 106.5 . . ?
C15 C16 P1 105.3(6) . . ?
C15 C16 H16 106.5 . . ?
C15 C16 C20 114.0(8) . . ?
C20 C16 P1 117.3(6) . . ?
C20 C16 H16 106.5 . . ?
C13 C17 H17 108.4 . . ?
C18 C17 C13 112.1(7) . . ?
C18 C17 H17 108.4 . . ?
C18 C17 C19 109.3(8) . . ?
C19 C17 C13 110.2(8) . . ?
C19 C17 H17 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.2 . . ?
C21 C20 C16 109.9(8) . . ?
C21 C20 H20 108.2 . . ?
C21 C20 C22 109.0(7) . . ?
C22 C20 C16 113.2(7) . . ?
C22 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 105.5 . . ?
C24 C23 P2 105.1(6) . . ?
C24 C23 H23 105.5 . . ?
C24 C23 C27 117.7(7) . . ?
C27 C23 P2 116.5(6) . . ?
C27 C23 H23 105.5 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 C23 108.0(7) . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C24 C25 C26 109.2(7) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
P2 C26 H26 107.3 . . ?
C25 C26 P2 105.2(6) . . ?
C25 C26 H26 107.3 . . ?
C30 C26 P2 115.4(6) . . ?
C30 C26 C25 114.0(8) . . ?
C30 C26 H26 107.3 . . ?
C23 C27 H27 107.9 . . ?
C28 C27 C23 110.6(7) . . ?
C28 C27 H27 107.9 . . ?
C28 C27 C29 108.7(7) . . ?
C29 C27 C23 113.8(7) . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 107.1 . . ?
C31 C30 C26 113.0(8) . . ?
C31 C30 H30 107.1 . . ?
C31 C30 C32 111.6(9) . . ?
C32 C30 C26 110.7(8) . . ?
C32 C30 H30 107.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2' Co1' P1' 89.25(9) . . ?
C1' Co1' P1' 93.0(3) . . ?
C1' Co1' P2' 177.5(3) . . ?
C2' Co1' P1' 131.7(3) . . ?
C2' Co1' P2' 138.4(3) . . ?
C2' Co1' C1' 39.3(4) . . ?
C3' Co1' P1' 153.5(3) . . ?
C3' Co1' P2' 106.0(3) . . ?
C3' Co1' C1' 72.3(4) . . ?
C3' Co1' C2' 41.3(5) . . ?
C4' Co1' P1' 117.2(3) . . ?
C4' Co1' P2' 96.8(3) . . ?
C4' Co1' C1' 83.2(4) . . ?
C4' Co1' C2' 73.1(4) . . ?
C4' Co1' C3' 41.0(4) . . ?
C7' P1' Co1' 107.7(3) . . ?
C7' P1' C13' 106.8(4) . . ?
C7' P1' C16' 107.9(4) . . ?
C13' P1' Co1' 121.4(3) . . ?
C13' P1' C16' 93.9(4) . . ?
C16' P1' Co1' 117.7(3) . . ?
C8' P2' Co1' 108.0(3) . . ?
C8' P2' C23' 106.6(4) . . ?
C8' P2' C26' 105.8(4) . . ?
C23' P2' Co1' 123.3(3) . . ?
C23' P2' C26' 95.1(5) . . ?
C26' P2' Co1' 116.3(3) . . ?
Co1' C1' H1'A 116.7 . . ?
Co1' C1' H1'B 116.7 . . ?
H1'A C1' H1'B 113.7 . . ?
C2' C1' Co1' 69.7(6) . . ?
C2' C1' H1'A 116.7 . . ?
C2' C1' H1'B 116.7 . . ?
C1' C2' Co1' 71.0(6) . . ?
C1' C2' C3' 118.2(9) . . ?
C1' C2' C5' 120.8(10) . . ?
C3' C2' Co1' 69.0(5) . . ?
C3' C2' C5' 120.2(9) . . ?
C5' C2' Co1' 123.1(7) . . ?
C2' C3' Co1' 69.7(6) . . ?
C2' C3' C6' 122.2(10) . . ?
C4' C3' Co1' 68.2(6) . . ?
C4' C3' C2' 115.4(9) . . ?
C4' C3' C6' 122.4(10) . . ?
C6' C3' Co1' 131.1(7) . . ?
Co1' C4' H4'A 116.5 . . ?
Co1' C4' H4'B 116.5 . . ?
C3' C4' Co1' 70.8(6) . . ?
C3' C4' H4'A 116.5 . . ?
C3' C4' H4'B 116.5 . . ?
H4'A C4' H4'B 113.5 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
C3' C6' H6'A 109.5 . . ?
C3' C6' H6'B 109.5 . . ?
C3' C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C8' C7' P1' 117.6(7) . . ?
C12' C7' P1' 124.1(7) . . ?
C12' C7' C8' 118.3(8) . . ?
C7' C8' P2' 116.2(7) . . ?
C9' C8' P2' 123.8(7) . . ?
C9' C8' C7' 119.9(8) . . ?
C8' C9' H9' 119.4 . . ?
C8' C9' C10' 121.1(9) . . ?
C10' C9' H9' 119.4 . . ?
C9' C10' H10' 120.3 . . ?
C11' C10' C9' 119.4(9) . . ?
C11' C10' H10' 120.3 . . ?
C10' C11' H11' 120.3 . . ?
C12' C11' C10' 119.5(9) . . ?
C12' C11' H11' 120.3 . . ?
C7' C12' H12' 119.3 . . ?
C11' C12' C7' 121.5(8) . . ?
C11' C12' H12' 119.3 . . ?
P1' C13' H13' 106.4 . . ?
C14' C13' P1' 101.3(6) . . ?
C14' C13' H13' 106.4 . . ?
C17' C13' P1' 117.3(6) . . ?
C17' C13' H13' 106.4 . . ?
C17' C13' C14' 118.2(8) . . ?
C13' C14' H14C 110.3 . . ?
C13' C14' H14D 110.3 . . ?
H14C C14' H14D 108.6 . . ?
C15' C14' C13' 107.1(8) . . ?
C15' C14' H14C 110.3 . . ?
C15' C14' H14D 110.3 . . ?
C14' C15' H15C 109.3 . . ?
C14' C15' H15D 109.3 . . ?
C14' C15' C16' 111.7(8) . . ?
H15C C15' H15D 107.9 . . ?
C16' C15' H15C 109.3 . . ?
C16' C15' H15D 109.3 . . ?
P1' C16' H16' 106.7 . . ?
C15' C16' P1' 104.3(7) . . ?
C15' C16' H16' 106.7 . . ?
C20' C16' P1' 118.7(7) . . ?
C20' C16' C15' 113.1(8) . . ?
C20' C16' H16' 106.7 . . ?
C13' C17' H17' 108.3 . . ?
C13' C17' C19' 107.4(9) . . ?
C18' C17' C13' 113.0(8) . . ?
C18' C17' H17' 108.3 . . ?
C18' C17' C19' 111.5(9) . . ?
C19' C17' H17' 108.3 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C16' C20' H20' 107.5 . . ?
C16' C20' C21' 110.9(9) . . ?
C21' C20' H20' 107.5 . . ?
C22' C20' C16' 113.1(9) . . ?
C22' C20' H20' 107.5 . . ?
C22' C20' C21' 110.2(9) . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
P2' C23' H23' 106.1 . . ?
C24' C23' P2' 103.9(6) . . ?
C24' C23' H23' 106.1 . . ?
C24' C23' C27' 116.5(8) . . ?
C27' C23' P2' 117.1(6) . . ?
C27' C23' H23' 106.1 . . ?
C23' C24' H24C 110.4 . . ?
C23' C24' H24D 110.4 . . ?
H24C C24' H24D 108.6 . . ?
C25' C24' C23' 106.7(8) . . ?
C25' C24' H24C 110.4 . . ?
C25' C24' H24D 110.4 . . ?
C24' C25' H25C 109.5 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' C26' 110.8(8) . . ?
H25C C25' H25D 108.1 . . ?
C26' C25' H25C 109.5 . . ?
C26' C25' H25D 109.5 . . ?
P2' C26' H26' 108.7 . . ?
C25' C26' P2' 102.9(7) . . ?
C25' C26' H26' 108.7 . . ?
C30' C26' P2' 113.1(6) . . ?
C30' C26' C25' 114.3(9) . . ?
C30' C26' H26' 108.7 . . ?
C23' C27' H27' 108.2 . . ?
C28' C27' C23' 106.2(11) . . ?
C28' C27' H27' 108.2 . . ?
C29' C27' C23' 116.5(11) . . ?
C29' C27' H27' 108.2 . . ?
C29' C27' C28' 109.3(10) . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C26' C30' H30' 108.4 . . ?
C26' C30' C31' 112.6(8) . . ?
C26' C30' C32' 109.4(9) . . ?
C31' C30' H30' 108.4 . . ?
C31' C30' C32' 109.6(10) . . ?
C32' C30' H30' 108.4 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C30' C32' H32D 109.5 . . ?
C30' C32' H32E 109.5 . . ?
C30' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C34 C33 C38 113.6(8) . . ?
C34 C33 B1 124.1(8) . . ?
C38 C33 B1 121.6(8) . . ?
C33 C34 H34 117.7 . . ?
C33 C34 C35 124.7(8) . . ?
C35 C34 H34 117.7 . . ?
C34 C35 C39 121.2(8) . . ?
C36 C35 C34 119.9(8) . . ?
C36 C35 C39 118.9(8) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 C35 118.0(9) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 C40 120.8(9) . . ?
C38 C37 C40 118.4(9) . . ?
C33 C38 C37 123.0(9) . . ?
C33 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
F1 C39 F3 103.4(8) . . ?
F1 C39 C35 112.5(8) . . ?
F2 C39 F1 109.8(10) . . ?
F2 C39 F3 106.2(10) . . ?
F2 C39 C35 113.3(8) . . ?
F3 C39 C35 111.2(8) . . ?
F4 C40 F5 102.3(13) . . ?
F4 C40 F6 113.4(11) . . ?
F4 C40 C37 113.5(10) . . ?
F5 C40 C37 114.0(10) . . ?
F6 C40 F5 102.1(10) . . ?
F6 C40 C37 110.7(11) . . ?
C42 C41 B1 120.8(7) . . ?
C46 C41 C42 115.3(8) . . ?
C46 C41 B1 123.5(8) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(8) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C47 118.5(8) . . ?
C44 C43 C42 121.5(8) . . ?
C44 C43 C47 119.9(8) . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 118.0(9) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C48 118.3(9) . . ?
C46 C45 C44 120.0(9) . . ?
C46 C45 C48 121.6(9) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 C41 123.5(8) . . ?
C45 C46 H46 118.3 . . ?
F7 C47 F9 105.0(8) . . ?
F7 C47 C43 112.4(7) . . ?
F8 C47 F7 105.9(8) . . ?
F8 C47 F9 107.8(8) . . ?
F8 C47 C43 112.4(8) . . ?
F9 C47 C43 112.8(8) . . ?
F10 C48 F11 101.5(14) . . ?
F10 C48 C45 112.7(16) . . ?
F11 C48 C45 108.7(10) . . ?
F12 C48 F10 108.9(19) . . ?
F12 C48 F11 108.1(15) . . ?
F12 C48 C45 115.9(11) . . ?
F10B C48 F12B 100.1(19) . . ?
F10B C48 C45 114.6(15) . . ?
F11B C48 F10B 121.2(19) . . ?
F11B C48 F12B 96.1(15) . . ?
F11B C48 C45 113.7(13) . . ?
C45 C48 F12B 106.9(12) . . ?
C50 C49 B1 119.9(7) . . ?
C54 C49 C50 116.7(8) . . ?
C54 C49 B1 123.3(7) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(8) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C55 118.9(8) . . ?
C52 C51 C50 120.5(9) . . ?
C52 C51 C55 120.6(9) . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.7(9) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 C56 118.1(9) . . ?
C54 C53 C52 119.9(8) . . ?
C54 C53 C56 122.0(9) . . ?
C49 C54 C53 123.0(8) . . ?
C49 C54 H54 118.5 . . ?
C53 C54 H54 118.5 . . ?
F13 C55 F14 100.8(17) . . ?
F13 C55 F15 112.5(18) . . ?
F13 C55 C51 121.3(13) . . ?
F15 C55 F14 94.4(18) . . ?
F15 C55 C51 115.8(15) . . ?
F13B C55 C51 110.1(9) . . ?
F14B C55 F13B 104.3(11) . . ?
F14B C55 F15B 111.4(14) . . ?
F14B C55 C51 113.4(9) . . ?
F15B C55 F13B 102.3(11) . . ?
F15B C55 C51 114.4(13) . . ?
C51 C55 F14 106.5(11) . . ?
F16 C56 C53 113.1(8) . . ?
F17 C56 F16 106.3(9) . . ?
F17 C56 F18 105.4(9) . . ?
F17 C56 C53 113.1(8) . . ?
F18 C56 F16 105.8(9) . . ?
F18 C56 C53 112.4(9) . . ?
C58 C57 C62 116.3(8) . . ?
C58 C57 B1 123.8(8) . . ?
C62 C57 B1 119.9(8) . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.5(9) . . ?
C59 C58 H58 119.3 . . ?
C58 C59 C63 118.7(10) . . ?
C60 C59 C58 120.7(10) . . ?
C60 C59 C63 120.6(10) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 C59 117.9(10) . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C64 118.8(11) . . ?
C62 C61 C60 122.2(10) . . ?
C62 C61 C64 119.0(11) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 C57 121.4(10) . . ?
C61 C62 H62 119.3 . . ?
F19 C63 C59 112.7(9) . . ?
F20 C63 F19 104.8(13) . . ?
F20 C63 F21 108.9(12) . . ?
F20 C63 C59 113.4(10) . . ?
F21 C63 F19 105.3(11) . . ?
F21 C63 C59 111.2(12) . . ?
F19B C63 F20B 97(3) . . ?
F19B C63 C59 116(2) . . ?
F20B C63 C59 100(2) . . ?
F21B C63 F19B 119(4) . . ?
F21B C63 F20B 106(4) . . ?
F21B C63 C59 114(3) . . ?
F22 C64 F23 99.4(15) . . ?
F22 C64 C61 112.1(13) . . ?
F23 C64 C61 106.6(14) . . ?
F24 C64 F22 115.1(18) . . ?
F24 C64 F23 107.5(16) . . ?
F24 C64 C61 114.5(13) . . ?
F22B C64 F24B 96(3) . . ?
F22B C64 C61 107.4(17) . . ?
F23B C64 F22B 129(4) . . ?
F23B C64 F24B 107(3) . . ?
F23B C64 C61 107(4) . . ?
F24B C64 C61 108(2) . . ?
C33 B1 C41 110.7(7) . . ?
C33 B1 C49 112.1(7) . . ?
C33 B1 C57 105.0(7) . . ?
C41 B1 C57 109.8(7) . . ?
C49 B1 C41 105.3(7) . . ?
C49 B1 C57 114.0(7) . . ?
C34' C33' C38' 115.6(8) . . ?
C34' C33' B1' 123.8(7) . . ?
C38' C33' B1' 119.8(7) . . ?
C33' C34' H34' 118.9 . . ?
C35' C34' C33' 122.3(8) . . ?
C35' C34' H34' 118.9 . . ?
C34' C35' C36' 120.6(8) . . ?
C34' C35' C39' 121.5(8) . . ?
C36' C35' C39' 117.7(8) . . ?
C35' C36' H36' 120.9 . . ?
C37' C36' C35' 118.1(8) . . ?
C37' C36' H36' 120.9 . . ?
C36' C37' C38' 121.4(8) . . ?
C36' C37' C40' 119.7(8) . . ?
C38' C37' C40' 118.9(8) . . ?
C33' C38' H38' 119.2 . . ?
C37' C38' C33' 121.6(8) . . ?
C37' C38' H38' 119.2 . . ?
F1' C39' F2' 106.2(8) . . ?
F1' C39' F3' 104.8(8) . . ?
F1' C39' C35' 113.7(8) . . ?
F2' C39' F3' 105.1(8) . . ?
F2' C39' C35' 113.0(8) . . ?
F3' C39' C35' 113.1(8) . . ?
F4' C40' F5' 104(2) . . ?
F4' C40' F6' 104(2) . . ?
F4' C40' C37' 113.8(14) . . ?
F5' C40' F6' 106(2) . . ?
F5' C40' C37' 117.1(14) . . ?
F6' C40' C37' 110.5(14) . . ?
F4C C40' C37' 110.7(9) . . ?
F5C C40' F4C 104.5(11) . . ?
F5C C40' C37' 113.2(9) . . ?
F6C C40' F4C 104.9(11) . . ?
F6C C40' F5C 107.7(11) . . ?
F6C C40' C37' 115.0(9) . . ?
C42' C41' C46' 115.6(7) . . ?
C42' C41' B1' 120.9(7) . . ?
C46' C41' B1' 123.5(7) . . ?
C41' C42' H42' 118.8 . . ?
C43' C42' C41' 122.3(8) . . ?
C43' C42' H42' 118.8 . . ?
C42' C43' C47' 118.5(8) . . ?
C44' C43' C42' 121.1(8) . . ?
C44' C43' C47' 120.4(8) . . ?
C43' C44' H44' 120.5 . . ?
C43' C44' C45' 118.9(8) . . ?
C45' C44' H44' 120.5 . . ?
C44' C45' C46' 120.1(8) . . ?
C44' C45' C48' 120.9(8) . . ?
C46' C45' C48' 119.0(8) . . ?
C41' C46' H46' 119.0 . . ?
C45' C46' C41' 121.9(8) . . ?
C45' C46' H46' 119.0 . . ?
F7' C47' C43' 112.3(8) . . ?
F8' C47' F7' 104.3(7) . . ?
F8' C47' C43' 112.2(9) . . ?
F9' C47' F7' 104.7(9) . . ?
F9' C47' F8' 107.7(9) . . ?
F9' C47' C43' 114.7(8) . . ?
F10' C48' F12' 104.5(8) . . ?
F10' C48' C45' 113.0(8) . . ?
F11' C48' F10' 107.3(9) . . ?
F11' C48' F12' 104.7(8) . . ?
F11' C48' C45' 114.5(8) . . ?
F12' C48' C45' 112.0(8) . . ?
C50' C49' B1' 121.4(7) . . ?
C54' C49' C50' 114.5(8) . . ?
C54' C49' B1' 123.8(7) . . ?
C49' C50' H50' 118.6 . . ?
C49' C50' C51' 122.8(8) . . ?
C51' C50' H50' 118.6 . . ?
C50' C51' C55' 117.5(7) . . ?
C52' C51' C50' 119.9(8) . . ?
C52' C51' C55' 122.5(8) . . ?
C51' C52' H52' 120.4 . . ?
C51' C52' C53' 119.2(8) . . ?
C53' C52' H52' 120.4 . . ?
C52' C53' C54' 120.5(8) . . ?
C52' C53' C56' 118.8(8) . . ?
C54' C53' C56' 120.6(8) . . ?
C49' C54' H54' 118.5 . . ?
C53' C54' C49' 123.0(8) . . ?
C53' C54' H54' 118.5 . . ?
F13' C55' F14' 107.4(7) . . ?
F13' C55' F15' 106.3(7) . . ?
F13' C55' C51' 112.9(7) . . ?
F14' C55' F15' 106.4(7) . . ?
F14' C55' C51' 112.8(7) . . ?
F15' C55' C51' 110.7(7) . . ?
F16' C56' F17' 102.6(10) . . ?
F16' C56' F18' 112.6(10) . . ?
F16' C56' C53' 114.6(8) . . ?
F17' C56' C53' 109.9(9) . . ?
F18' C56' F17' 101.9(10) . . ?
F18' C56' C53' 113.8(8) . . ?
F16C C56' C53' 117.8(19) . . ?
F17C C56' F16C 99(3) . . ?
F17C C56' F18C 105(3) . . ?
F17C C56' C53' 115.5(16) . . ?
F18C C56' F16C 105(3) . . ?
F18C C56' C53' 112.8(14) . . ?
C58' C57' C62' 114.8(7) . . ?
C58' C57' B1' 123.5(7) . . ?
C62' C57' B1' 121.5(7) . . ?
C57' C58' H58' 118.8 . . ?
C57' C58' C59' 122.5(8) . . ?
C59' C58' H58' 118.8 . . ?
C58' C59' C63' 120.0(8) . . ?
C60' C59' C58' 121.0(8) . . ?
C60' C59' C63' 119.0(8) . . ?
C59' C60' H60' 120.9 . . ?
C59' C60' C61' 118.1(9) . . ?
C61' C60' H60' 120.9 . . ?
C60' C61' C64' 119.5(10) . . ?
C62' C61' C60' 119.5(9) . . ?
C62' C61' C64' 121.1(10) . . ?
C57' C62' H62' 118.0 . . ?
C61' C62' C57' 124.1(9) . . ?
C61' C62' H62' 118.0 . . ?
F19' C63' C59' 112.1(8) . . ?
F20' C63' F19' 105.5(9) . . ?
F20' C63' C59' 112.5(8) . . ?
F21' C63' F19' 104.4(9) . . ?
F21' C63' F20' 108.3(9) . . ?
F21' C63' C59' 113.5(8) . . ?
F22' C64' C61' 109.3(13) . . ?
F23' C64' F22' 100.4(14) . . ?
F23' C64' C61' 111.1(13) . . ?
F24' C64' F22' 107.6(19) . . ?
F24' C64' F23' 109.9(19) . . ?
F24' C64' C61' 117.1(13) . . ?
F22C C64' F24C 93.9(19) . . ?
F22C C64' C61' 111.9(15) . . ?
F23C C64' F22C 117(3) . . ?
F23C C64' F24C 104(3) . . ?
F23C C64' C61' 118(3) . . ?
F24C C64' C61' 107.7(14) . . ?
C33' B1' C41' 110.3(7) . . ?
C33' B1' C49' 113.6(7) . . ?
C33' B1' C57' 107.4(6) . . ?
C49' B1' C41' 103.7(6) . . ?
C57' B1' C41' 110.8(7) . . ?
C57' B1' C49' 111.1(7) . . ?
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 2.207(2) . ?
Co1 P2 2.199(2) . ?
Co1 C1 2.050(9) . ?
Co1 C2 2.070(9) . ?
Co1 C3 2.038(9) . ?
Co1 C4 2.020(8) . ?
P1 C7 1.843(9) . ?
P1 C13 1.883(9) . ?
P1 C16 1.908(9) . ?
P2 C8 1.836(8) . ?
P2 C23 1.846(9) . ?
P2 C26 1.871(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.412(13) . ?
C2 C3 1.413(14) . ?
C2 C5 1.511(13) . ?
C3 C4 1.435(13) . ?
C3 C6 1.511(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.377(12) . ?
C7 C12 1.398(13) . ?
C8 C9 1.421(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(13) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(13) . ?
C13 C17 1.528(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(13) . ?
C16 H16 1.0000 . ?
C16 C20 1.549(12) . ?
C17 H17 1.0000 . ?
C17 C18 1.512(13) . ?
C17 C19 1.520(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.533(12) . ?
C20 C22 1.536(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.532(12) . ?
C23 C27 1.584(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.532(12) . ?
C26 H26 1.0000 . ?
C26 C30 1.528(13) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(13) . ?
C27 C29 1.534(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.515(13) . ?
C30 C32 1.524(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Co1' P1' 2.201(3) . ?
Co1' P2' 2.182(3) . ?
Co1' C1' 2.079(9) . ?
Co1' C2' 2.062(9) . ?
Co1' C3' 2.052(10) . ?
Co1' C4' 2.017(10) . ?
P1' C7' 1.807(9) . ?
P1' C13' 1.882(8) . ?
P1' C16' 1.885(10) . ?
P2' C8' 1.829(9) . ?
P2' C23' 1.883(9) . ?
P2' C26' 1.903(9) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.391(15) . ?
C2' C3' 1.449(16) . ?
C2' C5' 1.497(14) . ?
C3' C4' 1.424(15) . ?
C3' C6' 1.496(14) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' C8' 1.414(13) . ?
C7' C12' 1.405(13) . ?
C8' C9' 1.380(13) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.400(13) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.399(14) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.389(13) . ?
C12' H12' 0.9500 . ?
C13' H13' 1.0000 . ?
C13' C14' 1.553(13) . ?
C13' C17' 1.524(14) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C15' 1.471(16) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C15' C16' 1.547(14) . ?
C16' H16' 1.0000 . ?
C16' C20' 1.533(14) . ?
C17' H17' 1.0000 . ?
C17' C18' 1.472(16) . ?
C17' C19' 1.573(13) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20' 1.0000 . ?
C20' C21' 1.543(15) . ?
C20' C22' 1.514(15) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23' 1.0000 . ?
C23' C24' 1.547(13) . ?
C23' C27' 1.562(15) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C24' C25' 1.511(15) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' C26' 1.559(15) . ?
C26' H26' 1.0000 . ?
C26' C30' 1.487(14) . ?
C27' H27' 1.0000 . ?
C27' C28' 1.549(19) . ?
C27' C29' 1.509(18) . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30' 1.0000 . ?
C30' C31' 1.520(15) . ?
C30' C32' 1.559(15) . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
F1 C39 1.329(12) . ?
F2 C39 1.262(12) . ?
F3 C39 1.343(12) . ?
F4 C40 1.273(14) . ?
F5 C40 1.356(18) . ?
F6 C40 1.328(15) . ?
F7 C47 1.336(12) . ?
F8 C47 1.326(12) . ?
F9 C47 1.337(11) . ?
F16 C56 1.334(12) . ?
F17 C56 1.313(13) . ?
F18 C56 1.314(13) . ?
F10 C48 1.35(3) . ?
F11 C48 1.377(18) . ?
F12 C48 1.235(19) . ?
F13 C55 1.22(2) . ?
F14 C55 1.49(2) . ?
F15 C55 1.42(3) . ?
F19 C63 1.366(17) . ?
F20 C63 1.329(15) . ?
F21 C63 1.355(16) . ?
F22 C64 1.266(19) . ?
F23 C64 1.42(2) . ?
F24 C64 1.26(2) . ?
F10B C48 1.28(3) . ?
F11B C48 1.28(2) . ?
F12B C48 1.51(2) . ?
F13B C55 1.402(15) . ?
F14B C55 1.276(15) . ?
F15B C55 1.295(19) . ?
F19B C63 1.18(4) . ?
F20B C63 1.45(4) . ?
F21B C63 1.15(5) . ?
F22B C64 1.40(5) . ?
F23B C64 1.28(6) . ?
F24B C64 1.42(5) . ?
C33 C34 1.390(12) . ?
C33 C38 1.400(13) . ?
C33 B1 1.631(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(12) . ?
C35 C36 1.391(13) . ?
C35 C39 1.495(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(14) . ?
C37 C38 1.417(13) . ?
C37 C40 1.531(15) . ?
C38 H38 0.9500 . ?
C41 C42 1.409(13) . ?
C41 C46 1.399(13) . ?
C41 B1 1.651(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(12) . ?
C43 C44 1.381(14) . ?
C43 C47 1.495(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(15) . ?
C45 C46 1.388(13) . ?
C45 C48 1.498(14) . ?
C46 H46 0.9500 . ?
C49 C50 1.408(12) . ?
C49 C54 1.379(13) . ?
C49 B1 1.645(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(13) . ?
C51 C52 1.391(13) . ?
C51 C55 1.479(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(14) . ?
C53 C54 1.388(13) . ?
C53 C56 1.481(13) . ?
C54 H54 0.9500 . ?
C57 C58 1.380(13) . ?
C57 C62 1.435(13) . ?
C57 B1 1.660(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.421(14) . ?
C59 C60 1.390(16) . ?
C59 C63 1.515(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(16) . ?
C61 C62 1.368(13) . ?
C61 C64 1.533(17) . ?
C62 H62 0.9500 . ?
F1' C39' 1.332(12) . ?
F2' C39' 1.333(11) . ?
F3' C39' 1.339(12) . ?
F7' C47' 1.364(12) . ?
F8' C47' 1.345(13) . ?
F9' C47' 1.334(11) . ?
F10' C48' 1.339(11) . ?
F11' C48' 1.318(12) . ?
F12' C48' 1.340(12) . ?
F13' C55' 1.325(11) . ?
F14' C55' 1.338(10) . ?
F15' C55' 1.354(10) . ?
F19' C63' 1.347(12) . ?
F20' C63' 1.308(12) . ?
F21' C63' 1.298(12) . ?
F4' C40' 1.29(2) . ?
F5' C40' 1.31(3) . ?
F6' C40' 1.39(3) . ?
F16' C56' 1.282(12) . ?
F17' C56' 1.363(13) . ?
F18' C56' 1.330(14) . ?
F22' C64' 1.43(2) . ?
F23' C64' 1.33(2) . ?
F24' C64' 1.25(2) . ?
F4C C40' 1.344(15) . ?
F5C C40' 1.328(14) . ?
F6C C40' 1.320(14) . ?
F16C C56' 1.32(3) . ?
F17C C56' 1.26(3) . ?
F18C C56' 1.32(3) . ?
F22C C64' 1.39(3) . ?
F23C C64' 1.29(4) . ?
F24C C64' 1.46(3) . ?
C33' C34' 1.411(12) . ?
C33' C38' 1.421(12) . ?
C33' B1' 1.612(13) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.380(12) . ?
C35' C36' 1.409(12) . ?
C35' C39' 1.473(12) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.378(13) . ?
C37' C38' 1.390(13) . ?
C37' C40' 1.503(13) . ?
C38' H38' 0.9500 . ?
C41' C42' 1.396(12) . ?
C41' C46' 1.419(12) . ?
C41' B1' 1.657(12) . ?
C42' H42' 0.9500 . ?
C42' C43' 1.391(12) . ?
C43' C44' 1.378(12) . ?
C43' C47' 1.489(14) . ?
C44' H44' 0.9500 . ?
C44' C45' 1.386(13) . ?
C45' C46' 1.404(13) . ?
C45' C48' 1.479(13) . ?
C46' H46' 0.9500 . ?
C49' C50' 1.405(12) . ?
C49' C54' 1.394(13) . ?
C49' B1' 1.656(12) . ?
C50' H50' 0.9500 . ?
C50' C51' 1.407(12) . ?
C51' C52' 1.364(13) . ?
C51' C55' 1.501(12) . ?
C52' H52' 0.9500 . ?
C52' C53' 1.379(13) . ?
C53' C54' 1.390(13) . ?
C53' C56' 1.505(12) . ?
C54' H54' 0.9500 . ?
C57' C58' 1.389(12) . ?
C57' C62' 1.395(12) . ?
C57' B1' 1.655(12) . ?
C58' H58' 0.9500 . ?
C58' C59' 1.410(12) . ?
C59' C60' 1.373(14) . ?
C59' C63' 1.513(13) . ?
C60' H60' 0.9500 . ?
C60' C61' 1.402(14) . ?
C61' C62' 1.390(13) . ?
C61' C64' 1.480(16) . ?
C62' H62' 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C7 C8 -7.3(6) . . . . ?
Co1 P1 C7 C12 177.1(6) . . . . ?
Co1 P1 C13 C14 98.8(6) . . . . ?
Co1 P1 C13 C17 -29.7(8) . . . . ?
Co1 P2 C8 C7 -12.7(7) . . . . ?
Co1 P2 C8 C9 172.5(6) . . . . ?
Co1 P2 C23 C24 -143.5(5) . . . . ?
Co1 P2 C23 C27 84.2(7) . . . . ?
Co1 P2 C26 C25 124.6(6) . . . . ?
Co1 P2 C26 C30 -1.8(7) . . . . ?
Co1 C1 C2 C3 -50.7(7) . . . . ?
Co1 C1 C2 C5 117.6(8) . . . . ?
Co1 C2 C3 C4 -53.4(7) . . . . ?
Co1 C2 C3 C6 126.7(10) . . . . ?
P1 C7 C8 P2 13.2(8) . . . . ?
P1 C7 C8 C9 -171.8(6) . . . . ?
P1 C7 C12 C11 174.2(7) . . . . ?
P1 C13 C14 C15 47.6(9) . . . . ?
P1 C13 C17 C18 -51.5(10) . . . . ?
P1 C13 C17 C19 -173.4(7) . . . . ?
P1 C16 C20 C21 175.6(6) . . . . ?
P1 C16 C20 C22 -62.2(9) . . . . ?
P2 C8 C9 C10 171.4(7) . . . . ?
P2 C23 C24 C25 37.9(9) . . . . ?
P2 C23 C27 C28 -127.2(7) . . . . ?
P2 C23 C27 C29 110.1(8) . . . . ?
P2 C26 C30 C31 -52.1(10) . . . . ?
P2 C26 C30 C32 -178.1(7) . . . . ?
C1 C2 C3 Co1 50.9(7) . . . . ?
C1 C2 C3 C4 -2.4(12) . . . . ?
C1 C2 C3 C6 177.7(9) . . . . ?
C2 C3 C4 Co1 54.6(7) . . . . ?
C5 C2 C3 Co1 -117.3(8) . . . . ?
C5 C2 C3 C4 -170.6(8) . . . . ?
C5 C2 C3 C6 9.5(14) . . . . ?
C6 C3 C4 Co1 -125.5(9) . . . . ?
C7 P1 C13 C14 -139.0(6) . . . . ?
C7 P1 C13 C17 92.5(7) . . . . ?
C7 C8 C9 C10 -3.3(13) . . . . ?
C8 P2 C23 C24 92.9(6) . . . . ?
C8 P2 C23 C27 -39.4(7) . . . . ?
C8 P2 C26 C25 -115.7(6) . . . . ?
C8 P2 C26 C30 117.8(7) . . . . ?
C8 C7 C12 C11 -1.2(12) . . . . ?
C8 C9 C10 C11 0.2(14) . . . . ?
C9 C10 C11 C12 2.4(14) . . . . ?
C10 C11 C12 C7 -1.9(13) . . . . ?
C12 C7 C8 P2 -171.1(6) . . . . ?
C12 C7 C8 C9 3.9(12) . . . . ?
C13 P1 C7 C8 -138.4(6) . . . . ?
C13 P1 C7 C12 46.0(8) . . . . ?
C13 C14 C15 C16 -49.3(11) . . . . ?
C14 C13 C17 C18 -173.5(8) . . . . ?
C14 C13 C17 C19 64.5(10) . . . . ?
C14 C15 C16 P1 25.3(9) . . . . ?
C14 C15 C16 C20 155.4(8) . . . . ?
C15 C16 C20 C21 51.8(10) . . . . ?
C15 C16 C20 C22 174.0(8) . . . . ?
C16 P1 C7 C8 122.5(6) . . . . ?
C16 P1 C7 C12 -53.2(8) . . . . ?
C16 P1 C13 C14 -28.1(7) . . . . ?
C16 P1 C13 C17 -156.6(7) . . . . ?
C17 C13 C14 C15 178.1(8) . . . . ?
C23 P2 C8 C7 121.5(6) . . . . ?
C23 P2 C8 C9 -53.3(8) . . . . ?
C23 P2 C26 C25 -7.7(7) . . . . ?
C23 P2 C26 C30 -134.2(7) . . . . ?
C23 C24 C25 C26 -46.3(10) . . . . ?
C24 C23 C27 C28 106.6(9) . . . . ?
C24 C23 C27 C29 -16.1(11) . . . . ?
C24 C25 C26 P2 31.4(9) . . . . ?
C24 C25 C26 C30 158.7(8) . . . . ?
C25 C26 C30 C31 -173.9(8) . . . . ?
C25 C26 C30 C32 60.1(11) . . . . ?
C26 P2 C8 C7 -138.4(6) . . . . ?
C26 P2 C8 C9 46.8(8) . . . . ?
C26 P2 C23 C24 -16.8(7) . . . . ?
C26 P2 C23 C27 -149.1(7) . . . . ?
C27 C23 C24 C25 169.5(8) . . . . ?
Co1' P1' C7' C8' -8.0(7) . . . . ?
Co1' P1' C7' C12' 172.9(7) . . . . ?
Co1' P1' C13' C14' 96.4(6) . . . . ?
Co1' P1' C13' C17' -33.8(8) . . . . ?
Co1' P1' C16' C15' -122.7(6) . . . . ?
Co1' P1' C16' C20' 110.3(7) . . . . ?
Co1' P2' C8' C7' -11.4(7) . . . . ?
Co1' P2' C8' C9' 173.5(7) . . . . ?
Co1' P2' C23' C24' -146.2(5) . . . . ?
Co1' P2' C23' C27' 83.7(8) . . . . ?
Co1' C1' C2' C3' -52.1(8) . . . . ?
Co1' C1' C2' C5' 117.8(9) . . . . ?
Co1' C2' C3' C4' -52.2(8) . . . . ?
Co1' C2' C3' C6' 126.5(9) . . . . ?
P1' C7' C8' P2' 12.7(9) . . . . ?
P1' C7' C8' C9' -172.0(7) . . . . ?
P1' C7' C12' C11' 174.3(7) . . . . ?
P1' C13' C14' C15' 47.1(9) . . . . ?
P1' C13' C17' C18' -54.0(11) . . . . ?
P1' C13' C17' C19' -177.4(7) . . . . ?
P1' C16' C20' C21' 171.3(8) . . . . ?
P1' C16' C20' C22' -64.3(10) . . . . ?
P2' C8' C9' C10' 170.2(7) . . . . ?
P2' C23' C24' C25' 41.3(9) . . . . ?
P2' C23' C27' C28' -133.7(9) . . . . ?
P2' C23' C27' C29' 104.3(10) . . . . ?
P2' C26' C30' C31' -56.6(10) . . . . ?
P2' C26' C30' C32' -178.7(8) . . . . ?
C1' C2' C3' Co1' 53.0(8) . . . . ?
C1' C2' C3' C4' 0.9(13) . . . . ?
C1' C2' C3' C6' 179.5(9) . . . . ?
C2' C3' C4' Co1' 52.9(8) . . . . ?
C5' C2' C3' Co1' -116.9(9) . . . . ?
C5' C2' C3' C4' -169.1(9) . . . . ?
C5' C2' C3' C6' 9.6(14) . . . . ?
C6' C3' C4' Co1' -125.7(9) . . . . ?
C7' P1' C13' C14' -139.7(6) . . . . ?
C7' P1' C13' C17' 90.1(7) . . . . ?
C7' P1' C16' C15' 115.2(6) . . . . ?
C7' P1' C16' C20' -11.8(9) . . . . ?
C7' C8' C9' C10' -4.7(14) . . . . ?
C8' P2' C23' C24' 88.2(7) . . . . ?
C8' P2' C23' C27' -41.8(9) . . . . ?
C8' C7' C12' C11' -4.7(13) . . . . ?
C8' C9' C10' C11' -0.5(14) . . . . ?
C9' C10' C11' C12' 3.0(14) . . . . ?
C10' C11' C12' C7' -0.3(13) . . . . ?
C12' C7' C8' P2' -168.1(7) . . . . ?
C12' C7' C8' C9' 7.2(13) . . . . ?
C13' P1' C7' C8' -140.0(7) . . . . ?
C13' P1' C7' C12' 40.9(9) . . . . ?
C13' P1' C16' C15' 6.1(7) . . . . ?
C13' P1' C16' C20' -120.9(8) . . . . ?
C13' C14' C15' C16' -46.7(11) . . . . ?
C14' C13' C17' C18' -175.8(9) . . . . ?
C14' C13' C17' C19' 60.9(11) . . . . ?
C14' C15' C16' P1' 21.7(10) . . . . ?
C14' C15' C16' C20' 152.2(9) . . . . ?
C15' C16' C20' C21' 48.6(12) . . . . ?
C15' C16' C20' C22' 173.0(8) . . . . ?
C16' P1' C7' C8' 120.0(7) . . . . ?
C16' P1' C7' C12' -59.0(8) . . . . ?
C16' P1' C13' C14' -29.6(7) . . . . ?
C16' P1' C13' C17' -159.8(7) . . . . ?
C17' C13' C14' C15' 176.7(8) . . . . ?
C23' P2' C8' C7' 122.9(7) . . . . ?
C23' P2' C8' C9' -52.2(9) . . . . ?
C23' C24' C25' C26' -49.7(12) . . . . ?
C24' C23' C27' C28' 102.4(12) . . . . ?
C24' C23' C27' C29' -19.6(14) . . . . ?
C24' C25' C26' P2' 31.9(10) . . . . ?
C24' C25' C26' C30' 154.9(9) . . . . ?
C25' C26' C30' C31' -173.9(8) . . . . ?
C25' C26' C30' C32' 63.9(12) . . . . ?
C26' P2' C8' C7' -136.6(7) . . . . ?
C26' P2' C8' C9' 48.3(9) . . . . ?
C26' P2' C23' C24' -20.0(7) . . . . ?
C26' P2' C23' C27' -150.1(8) . . . . ?
C27' C23' C24' C25' 171.7(9) . . . . ?
C33 C34 C35 C36 2.9(13) . . . . ?
C33 C34 C35 C39 179.6(8) . . . . ?
C34 C33 C38 C37 2.3(13) . . . . ?
C34 C33 B1 C41 -150.2(8) . . . . ?
C34 C33 B1 C49 -33.0(11) . . . . ?
C34 C33 B1 C57 91.4(9) . . . . ?
C34 C35 C36 C37 0.2(14) . . . . ?
C34 C35 C39 F1 31.7(12) . . . . ?
C34 C35 C39 F2 -93.5(12) . . . . ?
C34 C35 C39 F3 147.0(9) . . . . ?
C35 C36 C37 C38 -1.7(15) . . . . ?
C35 C36 C37 C40 175.2(11) . . . . ?
C36 C35 C39 F1 -151.5(9) . . . . ?
C36 C35 C39 F2 83.3(12) . . . . ?
C36 C35 C39 F3 -36.2(12) . . . . ?
C36 C37 C38 C33 0.5(15) . . . . ?
C36 C37 C40 F4 -9.3(19) . . . . ?
C36 C37 C40 F5 -125.9(11) . . . . ?
C36 C37 C40 F6 119.6(12) . . . . ?
C38 C33 C34 C35 -3.9(12) . . . . ?
C38 C33 B1 C41 39.8(11) . . . . ?
C38 C33 B1 C49 157.0(8) . . . . ?
C38 C33 B1 C57 -78.6(10) . . . . ?
C38 C37 C40 F4 167.7(12) . . . . ?
C38 C37 C40 F5 51.1(15) . . . . ?
C38 C37 C40 F6 -63.4(16) . . . . ?
C39 C35 C36 C37 -176.6(9) . . . . ?
C40 C37 C38 C33 -176.5(10) . . . . ?
C41 C42 C43 C44 0.7(14) . . . . ?
C41 C42 C43 C47 179.0(8) . . . . ?
C42 C41 C46 C45 -1.1(13) . . . . ?
C42 C41 B1 C33 41.2(11) . . . . ?
C42 C41 B1 C49 -80.2(9) . . . . ?
C42 C41 B1 C57 156.7(8) . . . . ?
C42 C43 C44 C45 -1.8(15) . . . . ?
C42 C43 C47 F7 54.6(12) . . . . ?
C42 C43 C47 F8 -64.8(12) . . . . ?
C42 C43 C47 F9 173.0(9) . . . . ?
C43 C44 C45 C46 1.5(16) . . . . ?
C43 C44 C45 C48 177.8(10) . . . . ?
C44 C43 C47 F7 -127.1(9) . . . . ?
C44 C43 C47 F8 113.5(11) . . . . ?
C44 C43 C47 F9 -8.7(14) . . . . ?
C44 C45 C46 C41 0.0(15) . . . . ?
C44 C45 C48 F10 -42.5(19) . . . . ?
C44 C45 C48 F11 69.1(15) . . . . ?
C44 C45 C48 F12 -168.9(18) . . . . ?
C44 C45 C48 F10B -24(2) . . . . ?
C44 C45 C48 F11B 121.6(17) . . . . ?
C44 C45 C48 F12B -133.7(13) . . . . ?
C46 C41 C42 C43 0.8(13) . . . . ?
C46 C41 B1 C33 -145.1(8) . . . . ?
C46 C41 B1 C49 93.5(9) . . . . ?
C46 C41 B1 C57 -29.7(11) . . . . ?
C46 C45 C48 F10 133.8(16) . . . . ?
C46 C45 C48 F11 -114.6(13) . . . . ?
C46 C45 C48 F12 7(2) . . . . ?
C46 C45 C48 F10B 153(2) . . . . ?
C46 C45 C48 F11B -62(2) . . . . ?
C46 C45 C48 F12B 42.6(16) . . . . ?
C47 C43 C44 C45 179.9(9) . . . . ?
C48 C45 C46 C41 -176.2(10) . . . . ?
C49 C50 C51 C52 -0.2(14) . . . . ?
C49 C50 C51 C55 -179.7(9) . . . . ?
C50 C49 C54 C53 1.3(13) . . . . ?
C50 C49 B1 C33 -32.7(11) . . . . ?
C50 C49 B1 C41 87.8(9) . . . . ?
C50 C49 B1 C57 -151.9(8) . . . . ?
C50 C51 C52 C53 1.6(14) . . . . ?
C50 C51 C55 F13 -1(2) . . . . ?
C50 C51 C55 F14 -114.8(14) . . . . ?
C50 C51 C55 F15 141.8(18) . . . . ?
C50 C51 C55 F13B 47.0(13) . . . . ?
C50 C51 C55 F14B -69.4(15) . . . . ?
C50 C51 C55 F15B 161.4(11) . . . . ?
C51 C52 C53 C54 -1.5(14) . . . . ?
C51 C52 C53 C56 179.8(9) . . . . ?
C52 C51 C55 F13 180.0(19) . . . . ?
C52 C51 C55 F14 65.8(15) . . . . ?
C52 C51 C55 F15 -38(2) . . . . ?
C52 C51 C55 F13B -132.4(10) . . . . ?
C52 C51 C55 F14B 111.2(13) . . . . ?
C52 C51 C55 F15B -18.0(16) . . . . ?
C52 C53 C54 C49 0.1(14) . . . . ?
C52 C53 C56 F16 24.2(14) . . . . ?
C52 C53 C56 F17 -96.7(11) . . . . ?
C52 C53 C56 F18 144.1(10) . . . . ?
C54 C49 C50 C51 -1.2(13) . . . . ?
C54 C49 B1 C33 150.8(8) . . . . ?
C54 C49 B1 C41 -88.8(9) . . . . ?
C54 C49 B1 C57 31.6(11) . . . . ?
C54 C53 C56 F16 -154.4(10) . . . . ?
C54 C53 C56 F17 84.7(13) . . . . ?
C54 C53 C56 F18 -34.6(14) . . . . ?
C55 C51 C52 C53 -179.0(9) . . . . ?
C56 C53 C54 C49 178.7(9) . . . . ?
C57 C58 C59 C60 -0.7(14) . . . . ?
C57 C58 C59 C63 178.8(9) . . . . ?
C58 C57 C62 C61 -0.1(13) . . . . ?
C58 C57 B1 C33 -101.2(9) . . . . ?
C58 C57 B1 C41 139.7(8) . . . . ?
C58 C57 B1 C49 21.9(12) . . . . ?
C58 C59 C60 C61 -1.3(15) . . . . ?
C58 C59 C63 F19 -30.3(14) . . . . ?
C58 C59 C63 F20 88.6(16) . . . . ?
C58 C59 C63 F21 -148.2(11) . . . . ?
C58 C59 C63 F19B 27(3) . . . . ?
C58 C59 C63 F20B 131(3) . . . . ?
C58 C59 C63 F21B -117(4) . . . . ?
C59 C60 C61 C62 2.7(16) . . . . ?
C59 C60 C61 C64 -178.2(11) . . . . ?
C60 C59 C63 F19 149.3(11) . . . . ?
C60 C59 C63 F20 -91.8(16) . . . . ?
C60 C59 C63 F21 31.3(16) . . . . ?
C60 C59 C63 F19B -153(3) . . . . ?
C60 C59 C63 F20B -50(3) . . . . ?
C60 C59 C63 F21B 62(4) . . . . ?
C60 C61 C62 C57 -2.0(16) . . . . ?
C60 C61 C64 F22 56(2) . . . . ?
C60 C61 C64 F23 -51.7(17) . . . . ?
C60 C61 C64 F24 -170.4(17) . . . . ?
C60 C61 C64 F22B 125(3) . . . . ?
C60 C61 C64 F23B -18(4) . . . . ?
C60 C61 C64 F24B -133(3) . . . . ?
C62 C57 C58 C59 1.4(13) . . . . ?
C62 C57 B1 C33 77.2(9) . . . . ?
C62 C57 B1 C41 -41.8(11) . . . . ?
C62 C57 B1 C49 -159.7(8) . . . . ?
C62 C61 C64 F22 -124.8(16) . . . . ?
C62 C61 C64 F23 127.4(14) . . . . ?
C62 C61 C64 F24 9(2) . . . . ?
C62 C61 C64 F22B -56(3) . . . . ?
C62 C61 C64 F23B 162(3) . . . . ?
C62 C61 C64 F24B 46(3) . . . . ?
C63 C59 C60 C61 179.1(10) . . . . ?
C64 C61 C62 C57 178.8(11) . . . . ?
B1 C33 C34 C35 -174.7(8) . . . . ?
B1 C33 C38 C37 173.2(8) . . . . ?
B1 C41 C42 C43 174.9(8) . . . . ?
B1 C41 C46 C45 -175.1(9) . . . . ?
B1 C49 C50 C51 -177.9(8) . . . . ?
B1 C49 C54 C53 177.9(8) . . . . ?
B1 C57 C58 C59 179.9(8) . . . . ?
B1 C57 C62 C61 -178.6(9) . . . . ?
C33' C34' C35' C36' 6.8(13) . . . . ?
C33' C34' C35' C39' -177.9(8) . . . . ?
C34' C33' C38' C37' 5.0(12) . . . . ?
C34' C33' B1' C41' -148.6(7) . . . . ?
C34' C33' B1' C49' -32.7(11) . . . . ?
C34' C33' B1' C57' 90.5(9) . . . . ?
C34' C35' C36' C37' -3.0(13) . . . . ?
C34' C35' C39' F1' 21.9(13) . . . . ?
C34' C35' C39' F2' -99.3(11) . . . . ?
C34' C35' C39' F3' 141.3(9) . . . . ?
C35' C36' C37' C38' 0.5(13) . . . . ?
C35' C36' C37' C40' -179.5(8) . . . . ?
C36' C35' C39' F1' -162.7(8) . . . . ?
C36' C35' C39' F2' 76.1(11) . . . . ?
C36' C35' C39' F3' -43.3(12) . . . . ?
C36' C37' C38' C33' -1.7(13) . . . . ?
C36' C37' C40' F4' -62(2) . . . . ?
C36' C37' C40' F5' 177(2) . . . . ?
C36' C37' C40' F6' 55(2) . . . . ?
C36' C37' C40' F4C -104.0(13) . . . . ?
C36' C37' C40' F5C 139.0(12) . . . . ?
C36' C37' C40' F6C 14.7(16) . . . . ?
C38' C33' C34' C35' -7.6(12) . . . . ?
C38' C33' B1' C41' 42.3(10) . . . . ?
C38' C33' B1' C49' 158.3(7) . . . . ?
C38' C33' B1' C57' -78.5(9) . . . . ?
C38' C37' C40' F4' 119(2) . . . . ?
C38' C37' C40' F5' -3(2) . . . . ?
C38' C37' C40' F6' -124.9(18) . . . . ?
C38' C37' C40' F4C 76.0(14) . . . . ?
C38' C37' C40' F5C -40.9(15) . . . . ?
C38' C37' C40' F6C -165.3(12) . . . . ?
C39' C35' C36' C37' -178.5(8) . . . . ?
C40' C37' C38' C33' 178.3(8) . . . . ?
C41' C42' C43' C44' -0.5(13) . . . . ?
C41' C42' C43' C47' 178.6(9) . . . . ?
C42' C41' C46' C45' -3.1(13) . . . . ?
C42' C41' B1' C33' 35.6(10) . . . . ?
C42' C41' B1' C49' -86.3(9) . . . . ?
C42' C41' B1' C57' 154.5(8) . . . . ?
C42' C43' C44' C45' -0.7(14) . . . . ?
C42' C43' C47' F7' 53.3(12) . . . . ?
C42' C43' C47' F8' -63.9(11) . . . . ?
C42' C43' C47' F9' 172.7(9) . . . . ?
C43' C44' C45' C46' 0.0(14) . . . . ?
C43' C44' C45' C48' 179.4(9) . . . . ?
C44' C43' C47' F7' -127.6(9) . . . . ?
C44' C43' C47' F8' 115.2(9) . . . . ?
C44' C43' C47' F9' -8.2(14) . . . . ?
C44' C45' C46' C41' 2.0(14) . . . . ?
C44' C45' C48' F10' -12.2(14) . . . . ?
C44' C45' C48' F11' 111.1(10) . . . . ?
C44' C45' C48' F12' -129.8(9) . . . . ?
C46' C41' C42' C43' 2.4(12) . . . . ?
C46' C41' B1' C33' -148.0(8) . . . . ?
C46' C41' B1' C49' 90.1(9) . . . . ?
C46' C41' B1' C57' -29.1(11) . . . . ?
C46' C45' C48' F10' 167.3(9) . . . . ?
C46' C45' C48' F11' -69.4(12) . . . . ?
C46' C45' C48' F12' 49.6(12) . . . . ?
C47' C43' C44' C45' -179.8(9) . . . . ?
C48' C45' C46' C41' -177.5(8) . . . . ?
C49' C50' C51' C52' 1.3(13) . . . . ?
C49' C50' C51' C55' 178.7(8) . . . . ?
C50' C49' C54' C53' 3.7(12) . . . . ?
C50' C49' B1' C33' -32.1(10) . . . . ?
C50' C49' B1' C41' 87.7(9) . . . . ?
C50' C49' B1' C57' -153.3(7) . . . . ?
C50' C51' C52' C53' 0.0(13) . . . . ?
C50' C51' C55' F13' 43.7(10) . . . . ?
C50' C51' C55' F14' -78.3(10) . . . . ?
C50' C51' C55' F15' 162.7(7) . . . . ?
C51' C52' C53' C54' 0.6(13) . . . . ?
C51' C52' C53' C56' -176.6(8) . . . . ?
C52' C51' C55' F13' -139.0(9) . . . . ?
C52' C51' C55' F14' 99.0(10) . . . . ?
C52' C51' C55' F15' -20.0(12) . . . . ?
C52' C53' C54' C49' -2.6(13) . . . . ?
C52' C53' C56' F16' 63.6(14) . . . . ?
C52' C53' C56' F17' -51.3(13) . . . . ?
C52' C53' C56' F18' -164.8(10) . . . . ?
C52' C53' C56' F16C 10(2) . . . . ?
C52' C53' C56' F17C -106(2) . . . . ?
C52' C53' C56' F18C 133(2) . . . . ?
C54' C49' C50' C51' -3.0(12) . . . . ?
C54' C49' B1' C33' 154.8(8) . . . . ?
C54' C49' B1' C41' -85.4(9) . . . . ?
C54' C49' B1' C57' 33.6(11) . . . . ?
C54' C53' C56' F16' -113.6(12) . . . . ?
C54' C53' C56' F17' 131.5(10) . . . . ?
C54' C53' C56' F18' 18.0(14) . . . . ?
C54' C53' C56' F16C -167(2) . . . . ?
C54' C53' C56' F17C 77(3) . . . . ?
C54' C53' C56' F18C -44(2) . . . . ?
C55' C51' C52' C53' -177.3(8) . . . . ?
C56' C53' C54' C49' 174.5(8) . . . . ?
C57' C58' C59' C60' -2.4(14) . . . . ?
C57' C58' C59' C63' 177.3(8) . . . . ?
C58' C57' C62' C61' -1.8(14) . . . . ?
C58' C57' B1' C33' -96.2(9) . . . . ?
C58' C57' B1' C41' 143.3(8) . . . . ?
C58' C57' B1' C49' 28.6(11) . . . . ?
C58' C59' C60' C61' 1.4(15) . . . . ?
C58' C59' C63' F19' -35.3(12) . . . . ?
C58' C59' C63' F20' 83.4(12) . . . . ?
C58' C59' C63' F21' -153.2(9) . . . . ?
C59' C60' C61' C62' -0.8(16) . . . . ?
C59' C60' C61' C64' -180.0(12) . . . . ?
C60' C59' C63' F19' 144.4(10) . . . . ?
C60' C59' C63' F20' -96.9(11) . . . . ?
C60' C59' C63' F21' 26.4(13) . . . . ?
C60' C61' C62' C57' 1.1(16) . . . . ?
C60' C61' C64' F22' 66.1(18) . . . . ?
C60' C61' C64' F23' -44(2) . . . . ?
C60' C61' C64' F24' -171(2) . . . . ?
C60' C61' C64' F22C 134.3(19) . . . . ?
C60' C61' C64' F23C -6(4) . . . . ?
C60' C61' C64' F24C -123.9(18) . . . . ?
C62' C57' C58' C59' 2.4(12) . . . . ?
C62' C57' B1' C33' 78.4(10) . . . . ?
C62' C57' B1' C41' -42.1(11) . . . . ?
C62' C57' B1' C49' -156.9(8) . . . . ?
C62' C61' C64' F22' -113.1(15) . . . . ?
C62' C61' C64' F23' 136.9(15) . . . . ?
C62' C61' C64' F24' 9(3) . . . . ?
C62' C61' C64' F22C -45(2) . . . . ?
C62' C61' C64' F23C 175(3) . . . . ?
C62' C61' C64' F24C 57(2) . . . . ?
C63' C59' C60' C61' -178.2(9) . . . . ?
C64' C61' C62' C57' -179.8(12) . . . . ?
B1' C33' C34' C35' -177.0(8) . . . . ?
B1' C33' C38' C37' 174.9(8) . . . . ?
B1' C41' C42' C43' 179.0(8) . . . . ?
B1' C41' C46' C45' -179.7(8) . . . . ?
B1' C49' C50' C51' -176.7(7) . . . . ?
B1' C49' C54' C53' 177.2(8) . . . . ?
B1' C57' C58' C59' 177.3(8) . . . . ?
B1' C57' C62' C61' -176.8(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5647(12)
2 0.4353(12)
