#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:02:47 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709854.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_7709854
loop_
_publ_author_name
'Auweiler, Daniel'
'Schnierle, Marc'
'Rapp, Valentin'
'Ringenberg, Mark R.'
_publ_section_title
;
 Metal-Metal Communication Between 1,1’
 Bis(diphenylphosphino)cobaltocenium and an Organonickel Moiety
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00650B
_journal_year                    2022
_chemical_formula_moiety         'C39 H33 Co Ni P2, 2(B F4)'
_chemical_formula_sum            'C39 H33 B2 Co F8 Ni P2'
_chemical_formula_weight         854.85
_chemical_properties_physical    Hygroscopic
_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
_audit_creation_date             2021-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.827(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0540(14)
_cell_length_b                   10.2096(8)
_cell_length_c                   20.0648(16)
_cell_measurement_reflns_used    56875
_cell_measurement_temperature    140
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.032
_cell_volume                     3489.3(5)
_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      139.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Apex II, Brucker'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
J. de Meulenaar and H. Tompa, Acta Crystallogr., Sect A 1965, 19, 1014-1018.
P. Coppens in Crystallographic Computing ed F.R. Ahmed, S.R. Hall and C.P. Huber, Copenhagen, Munksgaard, (1970) pp 255-270
;
_exptl_crystal_colour            brown-yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_preparation       'see manuscript'
_exptl_crystal_recrystallization_method
'from slow evaporation of CH2Cl2 solution'
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.514
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10610
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+3.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8707
_reflns_number_total             10610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00650b11.cif
_cod_data_source_block           ac535
_cod_database_code               7709854
_shelx_shelxl_version_number     2017/1
_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   0.790
_shelx_estimated_absorpt_t_min   0.570
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17B-C22A \\sim C17B-C22B
 with sigma of 0.02
 C17B-C18A \\sim C17B-C18B
 with sigma of 0.02
 C22A-C21A \\sim C22B-C21B
 with sigma of 0.02
 C21A-C20A \\sim C21B-C20B
 with sigma of 0.02
 C20A-C19A \\sim C20B-C19B
 with sigma of 0.02
 C18A-C19A \\sim C18B-C19B
 with sigma of 0.02
 C17B-C21A \\sim C17B-C21B
 with sigma of 0.04
 C17B-C19A \\sim C17B-C19B
 with sigma of 0.04
 C22A-C20A \\sim C22B-C20B
 with sigma of 0.04
 C21A-C19A \\sim C21B-C19B
 with sigma of 0.04
 C20A-C18A \\sim C20B-C18B
 with sigma of 0.04
 F11-B2 \\sim F10-B2
 with sigma of 0.02
 F8-B2 \\sim F9-B2
 with sigma of 0.02
 F7-B2 \\sim F6-B2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F11) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C22B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=Sof(C21B)=
 Sof(H21B)=Sof(C22B)=Sof(H22B)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(C20A)=Sof(H20A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C22A)=Sof(H22A)=FVAR(1)
 Sof(F6)=Sof(F9)=Sof(F10)=1-FVAR(2)
 Sof(F8)=Sof(F7)=Sof(F11)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B), C24(H24), C25(H25), C26(H26), C27(H27),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39), C21A(H21A), C20A(H20A), C18A(H18A), C19A(H19A), C22A(H22A)
5.b Fitted hexagon refined as free rotating group:
 C17B(C18B,C19B,C20B,C21B,C22B)
;
_olex2_exptl_crystal_mounting_method
'mounted in perfluoropolyether cryo oil onto a cryoloop'
_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
C1 C 0.57748(10) 0.75796(18) 0.76153(9) 0.0239(3) Uani 1 1 d . . . . .
H1 H 0.585275 0.838714 0.784428 0.029 Uiso 1 1 calc R . . . .
C2 C 0.58040(10) 0.6314(2) 0.79022(9) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.594674 0.612201 0.835536 0.032 Uiso 1 1 calc R . . . .
C3 C 0.55838(10) 0.53690(19) 0.73996(11) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.552146 0.445371 0.746372 0.036 Uiso 1 1 calc R . . . .
C4 C 0.54793(10) 0.6039(2) 0.68045(10) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.534425 0.566030 0.638195 0.035 Uiso 1 1 calc R . . . .
C5 C 0.56104(10) 0.74182(19) 0.69341(9) 0.0246(4) Uani 1 1 d . . . . .
H5 H 0.558799 0.809681 0.660983 0.029 Uiso 1 1 calc R . . . .
C6 C 0.77340(9) 0.52692(15) 0.60033(7) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.84619(9) 0.52009(16) 0.56797(7) 0.0166(3) Uani 1 1 d . . . . .
H7 H 0.876818 0.592504 0.554834 0.020 Uiso 1 1 calc R . . . .
C8 C 0.86451(10) 0.38541(17) 0.55898(8) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.909731 0.352409 0.538825 0.024 Uiso 1 1 calc R . . . .
C9 C 0.80396(10) 0.30891(16) 0.58515(8) 0.0192(3) Uani 1 1 d . . . . .
H9 H 0.801396 0.215963 0.585320 0.023 Uiso 1 1 calc R . . . .
C10 C 0.74782(9) 0.39517(15) 0.61106(8) 0.0151(3) Uani 1 1 d . . . . .
H10 H 0.701318 0.370005 0.631907 0.018 Uiso 1 1 calc R . . . .
C11 C 0.78769(9) 0.80531(15) 0.62174(8) 0.0148(3) Uani 1 1 d . . . . .
C12 C 0.80807(10) 0.87383(16) 0.67988(8) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.784940 0.851199 0.720425 0.022 Uiso 1 1 calc R . . . .
C13 C 0.86217(10) 0.97529(17) 0.67879(9) 0.0229(3) Uani 1 1 d . . . . .
H13 H 0.876532 1.021573 0.718613 0.027 Uiso 1 1 calc R . . . .
C14 C 0.89503(10) 1.00870(16) 0.61961(10) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.932929 1.076836 0.619112 0.028 Uiso 1 1 calc R . . . .
C15 C 0.87327(10) 0.94382(17) 0.56096(9) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.895155 0.969027 0.520261 0.028 Uiso 1 1 calc R . . . .
C16 C 0.81956(10) 0.84216(16) 0.56172(8) 0.0185(3) Uani 1 1 d . . . . .
H16 H 0.804438 0.797605 0.521555 0.022 Uiso 1 1 calc R . . . .
C17B C 0.65345(9) 0.69133(15) 0.55244(7) 0.0159(3) Uani 1 1 d D U . . .
C18B C 0.6168(6) 0.5841(4) 0.5217(4) 0.027(4) Uani 0.23(2) 1 d DG U P A 2
H18B H 0.631856 0.497783 0.534615 0.033 Uiso 0.23(2) 1 calc R . P A 2
C19B C 0.5582(7) 0.6031(11) 0.4720(6) 0.026(3) Uani 0.23(2) 1 d DG U P A 2
H19B H 0.533157 0.529752 0.451005 0.032 Uiso 0.23(2) 1 calc R . P A 2
C20B C 0.5362(7) 0.7293(13) 0.4531(6) 0.025(4) Uani 0.23(2) 1 d DG U P A 2
H20B H 0.496119 0.742283 0.419168 0.030 Uiso 0.23(2) 1 calc R . P A 2
C21B C 0.5728(8) 0.8366(9) 0.4839(7) 0.013(4) Uani 0.23(2) 1 d DG U P A 2
H21B H 0.557778 0.922848 0.470941 0.016 Uiso 0.23(2) 1 calc R . P A 2
C22B C 0.6314(6) 0.8176(3) 0.5335(5) 0.010(3) Uani 0.23(2) 1 d DG U P A 2
H22B H 0.656476 0.890882 0.554551 0.012 Uiso 0.23(2) 1 calc R . P A 2
C23 C 0.84157(9) 0.48548(16) 0.75332(7) 0.0150(3) Uani 1 1 d . . . . .
C24 C 0.90361(9) 0.55675(17) 0.72378(8) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.906153 0.649123 0.718620 0.023 Uiso 1 1 calc R . . . .
C25 C 0.96057(10) 0.46516(19) 0.70359(8) 0.0230(3) Uani 1 1 d . . . . .
H25 H 1.007797 0.485578 0.682633 0.028 Uiso 1 1 calc R . . . .
C26 C 0.93466(10) 0.33876(19) 0.72014(8) 0.0235(4) Uani 1 1 d . . . . .
H26 H 0.961519 0.259294 0.711954 0.028 Uiso 1 1 calc R . . . .
C27 C 0.86185(10) 0.34958(17) 0.75106(8) 0.0200(3) Uani 1 1 d . . . . .
H27 H 0.831882 0.279096 0.767359 0.024 Uiso 1 1 calc R . . . .
C28 C 0.72037(9) 0.43721(15) 0.84365(7) 0.0156(3) Uani 1 1 d . . . . .
C29 C 0.68688(10) 0.32336(16) 0.81682(8) 0.0208(3) Uani 1 1 d . . . . .
H29 H 0.686337 0.308550 0.770060 0.025 Uiso 1 1 calc R . . . .
C30 C 0.65427(12) 0.23146(19) 0.85820(9) 0.0288(4) Uani 1 1 d . . . . .
H30 H 0.632413 0.152867 0.840006 0.035 Uiso 1 1 calc R . . . .
C31 C 0.65374(13) 0.2549(2) 0.92632(10) 0.0326(4) Uani 1 1 d . . . . .
H31 H 0.630436 0.192982 0.954605 0.039 Uiso 1 1 calc R . . . .
C32 C 0.68675(12) 0.36739(19) 0.95317(9) 0.0288(4) Uani 1 1 d . . . . .
H32 H 0.686373 0.382514 0.999867 0.035 Uiso 1 1 calc R . . . .
C33 C 0.72057(10) 0.45867(17) 0.91215(8) 0.0212(3) Uani 1 1 d . . . . .
H33 H 0.743839 0.535755 0.930820 0.025 Uiso 1 1 calc R . . . .
C34 C 0.80485(9) 0.68222(16) 0.84131(7) 0.0161(3) Uani 1 1 d . . . . .
C35 C 0.87584(10) 0.64987(17) 0.87568(8) 0.0191(3) Uani 1 1 d . . . . .
H35 H 0.896148 0.563430 0.873378 0.023 Uiso 1 1 calc R . . . .
C36 C 0.91618(10) 0.74460(18) 0.91298(8) 0.0228(3) Uani 1 1 d . . . . .
H36 H 0.964053 0.722826 0.936603 0.027 Uiso 1 1 calc R . . . .
C37 C 0.88693(11) 0.87123(18) 0.91599(8) 0.0243(4) Uani 1 1 d . . . . .
H37 H 0.916048 0.936744 0.940004 0.029 Uiso 1 1 calc R . . . .
C38 C 0.81578(11) 0.90235(18) 0.88426(9) 0.0253(4) Uani 1 1 d . . . . .
H38 H 0.795049 0.988316 0.887739 0.030 Uiso 1 1 calc R . . . .
C39 C 0.77441(10) 0.80758(17) 0.84715(8) 0.0206(3) Uani 1 1 d . . . . .
H39 H 0.725134 0.828764 0.825707 0.025 Uiso 1 1 calc R . . . .
Co1 Co 0.85361(2) 0.42969(2) 0.65761(2) 0.01261(5) Uani 1 1 d . . . . .
Ni1 Ni 0.66348(2) 0.63627(2) 0.71877(2) 0.01226(5) Uani 1 1 d . . . . .
P1 P 0.71968(2) 0.67000(4) 0.62571(2) 0.01179(7) Uani 1 1 d . . . . .
P2 P 0.75548(2) 0.56169(4) 0.78747(2) 0.01245(7) Uani 1 1 d . . . . .
B2 B 0.95158(12) 0.2377(2) 0.90422(10) 0.0235(4) Uani 1 1 d D . . . .
F5 F 0.98944(6) 0.15422(12) 0.95042(5) 0.0314(3) Uani 1 1 d . . . . .
F6 F 0.9345(4) 0.3604(5) 0.9198(5) 0.0533(14) Uani 0.456(17) 1 d D U P B 2
F9 F 0.8878(4) 0.1714(7) 0.8726(4) 0.0364(13) Uani 0.456(17) 1 d D U P B 2
F10 F 1.0042(3) 0.2613(6) 0.8532(3) 0.0248(11) Uani 0.456(17) 1 d D U P B 2
B1 B 0.37779(11) 0.60760(19) 0.83638(10) 0.0204(4) Uani 1 1 d . . . . .
F1 F 0.39790(6) 0.73934(10) 0.82677(5) 0.0265(2) Uani 1 1 d . . . . .
F2 F 0.35903(8) 0.54950(12) 0.77567(6) 0.0400(3) Uani 1 1 d . . . . .
F3 F 0.44112(6) 0.54314(11) 0.86812(6) 0.0319(3) Uani 1 1 d . . . . .
F4 F 0.31421(7) 0.60197(12) 0.87697(6) 0.0330(3) Uani 1 1 d . . . . .
F8 F 0.8758(3) 0.1943(4) 0.8928(4) 0.0369(10) Uani 0.544(17) 1 d D U P B 1
F7 F 0.9441(3) 0.3535(4) 0.9426(3) 0.0368(11) Uani 0.544(17) 1 d D U P B 1
F11 F 0.9932(4) 0.2418(8) 0.8488(3) 0.0523(17) Uani 0.544(17) 1 d D U P B 1
C21A C 0.5657(4) 0.8266(5) 0.4844(3) 0.0284(14) Uani 0.77(2) 1 d D . P A 1
H21A H 0.542576 0.909642 0.475155 0.034 Uiso 0.77(2) 1 calc R . P A 1
C20A C 0.5451(3) 0.7215(4) 0.4446(3) 0.0255(9) Uani 0.77(2) 1 d D . P A 1
H20A H 0.507658 0.731577 0.408313 0.031 Uiso 0.77(2) 1 calc R . P A 1
C18A C 0.6328(5) 0.5857(3) 0.5113(3) 0.0282(10) Uani 0.77(2) 1 d D . P A 1
H18A H 0.655639 0.502127 0.519864 0.034 Uiso 0.77(2) 1 calc R . P A 1
C19A C 0.5788(5) 0.6020(3) 0.4578(4) 0.0323(14) Uani 0.77(2) 1 d D . P A 1
H19A H 0.565187 0.529351 0.430031 0.039 Uiso 0.77(2) 1 calc R . P A 1
C22A C 0.6202(4) 0.8134(3) 0.5381(2) 0.0205(9) Uani 0.77(2) 1 d D . P A 1
H22A H 0.634599 0.887220 0.564800 0.025 Uiso 0.77(2) 1 calc R . P A 1
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'
Ni Ni 0.3393 1.1124 '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
C2 C1 H1 126.5 . . ?
C2 C1 Ni1 67.71(10) . . ?
C5 C1 H1 126.5 . . ?
C5 C1 C2 107.04(17) . . ?
C5 C1 Ni1 69.23(10) . . ?
Ni1 C1 H1 128.1 . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 109.02(16) . . ?
C1 C2 Ni1 72.97(10) . . ?
C3 C2 H2 125.5 . . ?
C3 C2 Ni1 72.09(10) . . ?
Ni1 C2 H2 121.1 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 Ni1 67.92(10) . . ?
C4 C3 C2 107.05(17) . . ?
C4 C3 H3 126.5 . . ?
C4 C3 Ni1 70.35(10) . . ?
Ni1 C3 H3 126.8 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.35(17) . . ?
C3 C4 Ni1 71.53(10) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Ni1 69.41(10) . . ?
Ni1 C4 H4 124.8 . . ?
C1 C5 C4 108.28(16) . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Ni1 72.36(10) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Ni1 70.29(10) . . ?
Ni1 C5 H5 123.1 . . ?
C7 C6 C10 107.45(13) . . ?
C7 C6 Co1 69.73(9) . . ?
C7 C6 P1 129.00(12) . . ?
C10 C6 Co1 69.73(8) . . ?
C10 C6 P1 123.56(11) . . ?
P1 C6 Co1 125.34(8) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 Co1 68.64(8) . . ?
C8 C7 C6 107.78(14) . . ?
C8 C7 H7 126.1 . . ?
C8 C7 Co1 70.55(9) . . ?
Co1 C7 H7 126.3 . . ?
C7 C8 H8 125.8 . . ?
C7 C8 Co1 68.48(9) . . ?
C9 C8 C7 108.48(14) . . ?
C9 C8 H8 125.8 . . ?
C9 C8 Co1 70.17(9) . . ?
Co1 C8 H8 127.2 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.14(14) . . ?
C8 C9 Co1 69.46(9) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Co1 68.31(9) . . ?
Co1 C9 H9 127.9 . . ?
C6 C10 H10 125.9 . . ?
C6 C10 Co1 68.56(8) . . ?
C9 C10 C6 108.15(14) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 Co1 70.99(9) . . ?
Co1 C10 H10 126.1 . . ?
C12 C11 C16 119.76(15) . . ?
C12 C11 P1 118.82(12) . . ?
C16 C11 P1 121.42(12) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.09(15) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.75(16) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.63(16) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.91(16) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.80(16) . . ?
C15 C16 H16 120.1 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B P1 120.7(3) . . ?
C22B C17B P1 118.6(3) . . ?
C18A C17B P1 120.95(15) . . ?
C22A C17B P1 120.21(17) . . ?
C22A C17B C18A 118.8(2) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24 C23 Co1 68.88(9) . . ?
C24 C23 P2 124.18(12) . . ?
C27 C23 C24 107.10(14) . . ?
C27 C23 Co1 70.18(9) . . ?
C27 C23 P2 128.71(12) . . ?
P2 C23 Co1 126.70(8) . . ?
C23 C24 H24 125.9 . . ?
C23 C24 Co1 69.47(9) . . ?
C25 C24 C23 108.18(15) . . ?
C25 C24 H24 125.9 . . ?
C25 C24 Co1 70.23(9) . . ?
Co1 C24 H24 126.0 . . ?
C24 C25 H25 126.0 . . ?
C24 C25 Co1 68.69(9) . . ?
C26 C25 C24 107.98(15) . . ?
C26 C25 H25 126.0 . . ?
C26 C25 Co1 70.09(10) . . ?
Co1 C25 H25 126.8 . . ?
C25 C26 H26 125.6 . . ?
C25 C26 C27 108.84(15) . . ?
C25 C26 Co1 69.49(9) . . ?
C27 C26 H26 125.6 . . ?
C27 C26 Co1 69.71(9) . . ?
Co1 C26 H26 126.8 . . ?
C23 C27 H27 126.1 . . ?
C23 C27 Co1 68.62(9) . . ?
C26 C27 C23 107.89(15) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 Co1 69.66(9) . . ?
Co1 C27 H27 127.2 . . ?
C29 C28 C33 119.63(15) . . ?
C29 C28 P2 119.02(12) . . ?
C33 C28 P2 121.13(12) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.17(16) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.65(17) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.46(17) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.13(17) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 119.95(16) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P2 119.75(12) . . ?
C39 C34 C35 119.52(15) . . ?
C39 C34 P2 120.69(12) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.66(16) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.26(16) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.28(16) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.87(17) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 120.29(16) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C6 Co1 C7 41.63(6) . . ?
C6 Co1 C8 69.35(6) . . ?
C6 Co1 C9 69.29(6) . . ?
C6 Co1 C10 41.71(6) . . ?
C6 Co1 C23 107.84(6) . . ?
C6 Co1 C24 108.26(7) . . ?
C6 Co1 C25 137.92(7) . . ?
C6 Co1 C26 176.66(7) . . ?
C6 Co1 C27 137.54(6) . . ?
C7 Co1 C8 40.97(6) . . ?
C7 Co1 C9 68.84(7) . . ?
C7 Co1 C10 69.69(6) . . ?
C7 Co1 C23 135.37(7) . . ?
C7 Co1 C25 109.74(7) . . ?
C7 Co1 C26 139.92(7) . . ?
C7 Co1 C27 176.39(7) . . ?
C8 Co1 C9 40.37(7) . . ?
C10 Co1 C8 68.68(7) . . ?
C10 Co1 C9 40.70(6) . . ?
C10 Co1 C23 110.96(6) . . ?
C10 Co1 C25 179.41(7) . . ?
C10 Co1 C26 139.98(7) . . ?
C10 Co1 C27 111.93(7) . . ?
C23 Co1 C8 176.34(7) . . ?
C23 Co1 C9 141.47(7) . . ?
C23 Co1 C25 69.53(6) . . ?
C23 Co1 C26 69.04(6) . . ?
C23 Co1 C27 41.20(6) . . ?
C24 Co1 C7 107.36(7) . . ?
C24 Co1 C8 136.33(7) . . ?
C24 Co1 C9 176.18(7) . . ?
C24 Co1 C10 139.09(6) . . ?
C24 Co1 C23 41.66(6) . . ?
C24 Co1 C25 41.08(7) . . ?
C24 Co1 C26 68.68(7) . . ?
C24 Co1 C27 69.24(7) . . ?
C25 Co1 C8 110.81(7) . . ?
C25 Co1 C9 139.07(7) . . ?
C25 Co1 C26 40.42(8) . . ?
C25 Co1 C27 68.65(7) . . ?
C26 Co1 C8 113.72(7) . . ?
C26 Co1 C9 113.84(7) . . ?
C26 Co1 C27 40.64(7) . . ?
C27 Co1 C8 142.46(7) . . ?
C27 Co1 C9 114.57(7) . . ?
C1 Ni1 P1 126.55(5) . . ?
C1 Ni1 P2 115.96(5) . . ?
C2 Ni1 C1 39.32(7) . . ?
C2 Ni1 C3 39.99(8) . . ?
C2 Ni1 C4 65.67(8) . . ?
C2 Ni1 C5 65.69(7) . . ?
C2 Ni1 P1 161.66(5) . . ?
C2 Ni1 P2 92.85(5) . . ?
C3 Ni1 C1 66.02(8) . . ?
C3 Ni1 P1 131.49(6) . . ?
C3 Ni1 P2 107.22(6) . . ?
C4 Ni1 C1 65.71(7) . . ?
C4 Ni1 C3 38.12(8) . . ?
C4 Ni1 P1 98.97(6) . . ?
C4 Ni1 P2 144.06(6) . . ?
C5 Ni1 C1 38.41(7) . . ?
C5 Ni1 C3 65.90(7) . . ?
C5 Ni1 C4 40.30(8) . . ?
C5 Ni1 P1 96.20(5) . . ?
C5 Ni1 P2 154.36(5) . . ?
P1 Ni1 P2 105.416(17) . . ?
C6 P1 C17B 99.89(7) . . ?
C6 P1 Ni1 111.43(5) . . ?
C11 P1 C6 105.63(7) . . ?
C11 P1 C17B 104.28(7) . . ?
C11 P1 Ni1 118.10(5) . . ?
C17B P1 Ni1 115.53(5) . . ?
C23 P2 Ni1 118.69(5) . . ?
C28 P2 C23 103.31(7) . . ?
C28 P2 Ni1 112.84(5) . . ?
C34 P2 C23 98.88(7) . . ?
C34 P2 C28 105.17(7) . . ?
C34 P2 Ni1 116.01(6) . . ?
F5 B2 F9 109.2(2) . . ?
F5 B2 F10 107.2(3) . . ?
F5 B2 F7 101.5(3) . . ?
F6 B2 F5 121.4(5) . . ?
F6 B2 F9 112.8(3) . . ?
F6 B2 F10 99.4(5) . . ?
F9 B2 F10 105.1(4) . . ?
F8 B2 F5 108.4(2) . . ?
F8 B2 F7 104.5(3) . . ?
F11 B2 F5 108.8(3) . . ?
F11 B2 F8 113.6(3) . . ?
F11 B2 F7 119.1(5) . . ?
F2 B1 F1 109.79(15) . . ?
F2 B1 F3 110.00(15) . . ?
F2 B1 F4 110.28(15) . . ?
F3 B1 F1 109.06(15) . . ?
F4 B1 F1 108.86(15) . . ?
F4 B1 F3 108.83(15) . . ?
C20A C21A H21A 119.5 . . ?
C20A C21A C22A 121.1(2) . . ?
C22A C21A H21A 119.5 . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A C21A 119.4(2) . . ?
C19A C20A H20A 120.3 . . ?
C17B C18A H18A 119.9 . . ?
C19A C18A C17B 120.2(2) . . ?
C19A C18A H18A 119.9 . . ?
C20A C19A C18A 120.8(2) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C17B C22A C21A 119.7(2) . . ?
C17B C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
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
C1 H1 0.9500 . ?
C1 C2 1.414(3) . ?
C1 C5 1.391(3) . ?
C1 Ni1 2.1342(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(3) . ?
C2 Ni1 2.0654(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C3 Ni1 2.1208(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.447(3) . ?
C4 Ni1 2.1058(17) . ?
C5 H5 0.9500 . ?
C5 Ni1 2.0940(17) . ?
C6 C7 1.431(2) . ?
C6 C10 1.434(2) . ?
C6 Co1 2.0055(15) . ?
C6 P1 1.8107(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(2) . ?
C7 Co1 2.0200(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(2) . ?
C8 Co1 2.0473(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(2) . ?
C9 Co1 2.0566(16) . ?
C10 H10 0.9500 . ?
C10 Co1 2.0213(15) . ?
C11 C12 1.390(2) . ?
C11 C16 1.397(2) . ?
C11 P1 1.8081(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(2) . ?
C16 H16 0.9500 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C17B P1 1.8222(15) . ?
C17B C18A 1.393(3) . ?
C17B C22A 1.393(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C23 C24 1.436(2) . ?
C23 C27 1.431(2) . ?
C23 Co1 2.0232(15) . ?
C23 P2 1.8248(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.422(2) . ?
C24 Co1 2.0152(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(3) . ?
C25 Co1 2.0356(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.419(2) . ?
C26 Co1 2.0434(16) . ?
C27 H27 0.9500 . ?
C27 Co1 2.0441(16) . ?
C28 C29 1.392(2) . ?
C28 C33 1.392(2) . ?
C28 P2 1.8196(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(2) . ?
C34 C39 1.388(2) . ?
C34 P2 1.8167(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(2) . ?
C39 H39 0.9500 . ?
Ni1 P1 2.1681(4) . ?
Ni1 P2 2.1744(4) . ?
B2 F5 1.394(2) . ?
B2 F6 1.326(6) . ?
B2 F9 1.406(5) . ?
B2 F10 1.415(5) . ?
B2 F8 1.375(4) . ?
B2 F7 1.420(4) . ?
B2 F11 1.349(6) . ?
B1 F1 1.404(2) . ?
B1 F2 1.378(2) . ?
B1 F3 1.392(2) . ?
B1 F4 1.389(2) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.373(5) . ?
C21A C22A 1.394(4) . ?
C20A H20A 0.9500 . ?
C20A C19A 1.369(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.388(3) . ?
C19A H19A 0.9500 . ?
C22A H22A 0.9500 . ?
