#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:02:47 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709853.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_7709853
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, 1.58(F6 P), 0.42(B F4)'
_chemical_formula_sum            'C39 H33 B0.42 Co F11.16 Ni P3.58'
_chemical_formula_weight         946.84
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.858(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.107(2)
_cell_length_b                   10.7707(12)
_cell_length_c                   18.508(2)
_cell_measurement_reflns_used    52737
_cell_measurement_temperature    139.99
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.15
_cell_volume                     3781.6(7)
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      139.99
_diffrn_measured_fraction_theta_full 0.9880
_diffrn_measured_fraction_theta_max 0.9819
_diffrn_measurement_device_type  'Apex II, Brucker'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.9880
_diffrn_reflns_Laue_measured_fraction_max 0.9819
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52737
_diffrn_reflns_point_group_measured_fraction_full 0.9880
_diffrn_reflns_point_group_measured_fraction_max 0.9819
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_correction_T_min  0.6526
_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            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       needle
_exptl_crystal_F_000             1965.813
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/n-hexanes'
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.077
_refine_diff_density_max         3.093
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.248
_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     410
_refine_ls_number_reflns         7711
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1687P)²+84.3708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             7711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00650b11.cif
_cod_data_source_block           ac500
_cod_database_code               7709853
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F45-P6
 1.56 with sigma of 0.02
 F12-F3 = F45-F8
 2.2 with sigma of 0.02
 F33-F45
 2.2 with sigma of 0.02
 F38-F45
 2.2 with sigma of 0.02
 F45-F7
 2.2 with sigma of 0.02
 P6-F45
 1.56 with sigma of 0.02
 B6A-F45A
 1.48 with sigma of 0.02
 F8A-B6A
 1.48 with sigma of 0.02
 F22A-B6A
 1.48 with sigma of 0.02
 F7A-B6A
 1.48 with sigma of 0.02
 F45A-F8A
 2.25 with sigma of 0.02
 F7A-F45A
 2.25 with sigma of 0.02
 F45A-F22A
 2.25 with sigma of 0.02
 P6-F7 \\sim B6A-F7A
 with sigma of 0.02
 P6-F8 \\sim B6A-F8A
 with sigma of 0.02
 P6-F22 \\sim B6A-F22A
 with sigma of 0.02
 P6-F45 \\sim B6A-F45A
 with sigma of 0.02
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F22 \\sim F7A-F22A
 with sigma of 0.04
 F7-F45 \\sim F7A-F45A
 with sigma of 0.04
 F8-F22 \\sim F8A-F22A
 with sigma of 0.04
 F8-F45 \\sim F8A-F45A
 with sigma of 0.04
 F22-F45 \\sim F22A-F45A
 with sigma of 0.04
 P1-F3 \\sim P1A-F3A
 with sigma of 0.02
 P1-F9 \\sim P1A-F9A
 with sigma of 0.02
 P1-F2 \\sim P1A-F2A
 with sigma of 0.02
 P1-F6 \\sim P1A-F6A
 with sigma of 0.02
 P1-F1 \\sim P1A-F1A
 with sigma of 0.02
 P1-F12 \\sim P1A-F12A
 with sigma of 0.02
 F3-F9 \\sim F3A-F9A
 with sigma of 0.04
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-F12 \\sim F3A-F12A
 with sigma of 0.04
 F9-F2 \\sim F9A-F2A
 with sigma of 0.04
 F9-F6 \\sim F9A-F6A
 with sigma of 0.04
 F9-F1 \\sim F9A-F1A
 with sigma of 0.04
 F9-F12 \\sim F9A-F12A
 with sigma of 0.04
 F2-F6 \\sim F2A-F6A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F2-F12 \\sim F2A-F12A
 with sigma of 0.04
 F6-F1 \\sim F6A-F1A
 with sigma of 0.04
 F6-F12 \\sim F6A-F12A
 with sigma of 0.04
 F1-F12 \\sim F1A-F12A
 with sigma of 0.04
 P4-C27 \\sim P4-C27A
 with sigma of 0.02
 C27-C53 \\sim C27A-C53A
 with sigma of 0.02
 C27-C47 \\sim C27A-C47A
 with sigma of 0.02
 C53-C44 \\sim C53A-C44A
 with sigma of 0.02
 C44-C23 \\sim C44A-C23A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C24-C47 \\sim C24A-C47A
 with sigma of 0.02
 P4-C53 \\sim P4-C53A
 with sigma of 0.04
 P4-C47 \\sim P4-C47A
 with sigma of 0.04
 C27-C44 \\sim C27A-C44A
 with sigma of 0.04
 C27-C24 \\sim C27A-C24A
 with sigma of 0.04
 C53-C23 \\sim C53A-C23A
 with sigma of 0.04
 C53-C47 \\sim C53A-C47A
 with sigma of 0.04
 C44-C24 \\sim C44A-C24A
 with sigma of 0.04
 C23-C47 \\sim C23A-C47A
 with sigma of 0.04
 P4-C28 \\sim P4-C28A
 with sigma of 0.02
 C28-C32 \\sim C28A-C32A
 with sigma of 0.02
 C28-C36 \\sim C28A-C36A
 with sigma of 0.02
 C32-C57 \\sim C32A-C57A
 with sigma of 0.02
 C57-C61 \\sim C57A-C61A
 with sigma of 0.02
 C61-C51 \\sim C61A-C51A
 with sigma of 0.02
 C51-C36 \\sim C51A-C36A
 with sigma of 0.02
 P4-C32 \\sim P4-C32A
 with sigma of 0.04
 P4-C36 \\sim P4-C36A
 with sigma of 0.04
 C28-C57 \\sim C28A-C57A
 with sigma of 0.04
 C28-C51 \\sim C28A-C51A
 with sigma of 0.04
 C32-C61 \\sim C32A-C61A
 with sigma of 0.04
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 C57-C51 \\sim C57A-C51A
 with sigma of 0.04
 C61-C36 \\sim C61A-C36A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C27A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(P1A) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(P1) = Uanis(F3) = Uanis(F2) = Uanis(F9) = Uanis(F1) = Uanis(F6) =
Uanis(F12)
Uanis(B6A) = Uanis(F22A) = Uanis(F7A) = Uanis(F8A) = Uanis(F45A)
Uanis(P1A) = Uanis(F3A) = Uanis(F6A) = Uanis(F12A) = Uanis(F1A) = Uanis(F9A) =
Uanis(F2A)
Uanis(P6) = Uanis(F7) = Uanis(F8) = Uanis(F22) = Uanis(F33) = Uanis(F38) =
Uanis(F45)
Uanis(C27) = Uanis(C47) = Uanis(C24) = Uanis(C23) = Uanis(C44) = Uanis(C53)
Uanis(C28) = Uanis(C32) = Uanis(C57) = Uanis(C61) = Uanis(C51) = Uanis(C36)
Uanis(C27A) = Uanis(C53A) = Uanis(C44A) = Uanis(C23A) = Uanis(C24A) =
Uanis(C47A)
Uanis(C28A) = Uanis(C32A) = Uanis(C57A) = Uanis(C61A) = Uanis(C51A) =
Uanis(C36A)
Uanis(P4) = Uanis(C27A)
Uanis(P4) = Uanis(C27)
Uanis(P4) = Uanis(C28A)
Uanis(P4) = Uanis(C28)
4. Others
 Sof(F22A)=Sof(B6A)=Sof(F7A)=Sof(F8A)=Sof(F45A)=1-FVAR(1)
 Sof(P6)=Sof(F7)=Sof(F8)=Sof(F22)=Sof(F33)=Sof(F38)=Sof(F45)=FVAR(1)
 Sof(P1A)=Sof(F6A)=Sof(F1A)=Sof(F9A)=Sof(F3A)=Sof(F2A)=Sof(F12A)=1-FVAR(2)
 Sof(P1)=Sof(F3)=Sof(F9)=Sof(F2)=Sof(F6)=Sof(F1)=Sof(F12)=FVAR(2)
 Sof(C27A)=Sof(C53A)=Sof(H53A)=Sof(C44A)=Sof(H44A)=Sof(C23A)=Sof(H23A)=
 Sof(C24A)=Sof(H24A)=Sof(C47A)=Sof(H47A)=1-FVAR(3)
 Sof(C27)=Sof(C53)=Sof(H53)=Sof(C44)=Sof(H44)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C47)=Sof(H47)=FVAR(3)
 Sof(C28A)=Sof(C32A)=Sof(H32A)=Sof(C57A)=Sof(H57A)=Sof(C61A)=Sof(H61A)=
 Sof(C51A)=Sof(H51A)=Sof(C36A)=Sof(H36A)=1-FVAR(4)
 Sof(C28)=Sof(C32)=Sof(H32)=Sof(C57)=Sof(H57)=Sof(C61)=Sof(H61)=Sof(C51)=
 Sof(H51)=Sof(C36)=Sof(H36)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C53(H53), C44(H44), C23(H23), C24(H24), C47(H47),
 C32(H32), C57(H57), C61(H61), C51(H51), C36(H36), C17(H17), C10(H10), C25(H25),
  C18(H18), C48(H48), C39(H39), C43(H43), C19(H19), C22(H22), C20(H20), C6(H6),
 C16(H16), C9(H9), C2(H2), C1(H1), C13(H13), C3(H3), C4(H4), C8(H8), C5(H5),
 C53A(H53A), C44A(H44A), C23A(H23A), C24A(H24A), C47A(H47A), C32A(H32A),
 C57A(H57A), C61A(H61A), C51A(H51A), C36A(H36A)
5.c Fitted hexagon refined as free rotating group:
 C27(C53,C44,C23,C24,C47), C28(C32,C57,C61,C51,C36), C27A(C53A,C44A,C23A,C24A,
 C47A), C28A(C32A,C57A,C61A,C51A,C36A)
;
_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
Ni1 Ni 0.20973(7) -0.29483(12) 0.24664(8) 0.0220(4) Uani 1 1 d . . . . .
P3 P 0.32344(13) -0.3141(2) 0.24861(14) 0.0178(6) Uani 1 1 d . . . . .
P4 P 0.16245(17) -0.4401(3) 0.17650(17) 0.0319(6) Uani 1 1 d D . . . .
P6 P 0.3979(3) 0.1532(5) 0.3817(3) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
F7 F 0.3319(9) 0.0754(13) 0.3641(8) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
F8 F 0.3658(7) 0.2504(10) 0.4243(6) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
C11 C 0.2787(7) -0.4559(12) 0.0061(6) 0.036(3) Uani 1 1 d . . . . .
H11 H 0.306384 -0.419676 -0.027657 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3585(5) -0.4472(10) 0.2034(6) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.2102(5) -0.4771(10) 0.0996(6) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.2455(6) -0.3916(11) 0.0593(6) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.248189 -0.299985 0.068111 0.038 Uiso 1 1 calc R . . . .
C21 C 0.4055(5) -0.4394(10) 0.1488(6) 0.027(2) Uani 1 1 d . . . . .
H21 H 0.425223 -0.365577 0.131792 0.033 Uiso 1 1 calc R . . . .
F22 F 0.4242(7) 0.0691(10) 0.4445(6) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
C27 C 0.0734(4) -0.4144(11) 0.1366(6) 0.0319(6) Uani 0.695(12) 1 d D . P B 1
C53 C 0.0663(4) -0.3295(10) 0.0796(6) 0.0319(6) Uani 0.695(12) 1 d DG . P B 1
H53 H 0.105668 -0.281821 0.069193 0.038 Uiso 0.695(12) 1 calc R . P B 1
C44 C 0.0014(5) -0.3146(10) 0.0377(5) 0.0319(6) Uani 0.695(12) 1 d DG . P B 1
H44 H -0.003495 -0.256601 -0.001274 0.038 Uiso 0.695(12) 1 calc R . P B 1
C23 C -0.0563(4) -0.3844(11) 0.0528(6) 0.0319(6) Uani 0.695(12) 1 d DG . P B 1
H23 H -0.100572 -0.374147 0.024239 0.038 Uiso 0.695(12) 1 calc R . P B 1
C24 C -0.0491(4) -0.4692(11) 0.1099(6) 0.0319(6) Uani 0.695(12) 1 d DG . P B 1
H24 H -0.088488 -0.516917 0.120219 0.038 Uiso 0.695(12) 1 calc R . P B 1
C47 C 0.0158(5) -0.4842(10) 0.1517(6) 0.0319(6) Uani 0.695(12) 1 d DG . P B 1
H47 H 0.020675 -0.542139 0.190687 0.038 Uiso 0.695(12) 1 calc R . P B 1
C28 C 0.1611(8) -0.5854(9) 0.2288(7) 0.0319(6) Uani 0.595(17) 1 d D . P B 1
C32 C 0.1962(8) -0.5901(9) 0.2990(6) 0.0319(6) Uani 0.595(17) 1 d DG . P B 1
H32 H 0.218015 -0.517636 0.320532 0.038 Uiso 0.595(17) 1 calc R . P B 1
C57 C 0.1992(8) -0.7009(11) 0.3378(5) 0.0319(6) Uani 0.595(17) 1 d DG . P B 1
H57 H 0.223146 -0.704123 0.385812 0.038 Uiso 0.595(17) 1 calc R . P B 1
C61 C 0.1672(9) -0.8070(8) 0.3064(7) 0.0319(6) Uani 0.595(17) 1 d DG . P B 1
H61 H 0.169302 -0.882663 0.332873 0.038 Uiso 0.595(17) 1 calc R . P B 1
C51 C 0.1322(8) -0.8022(9) 0.2361(7) 0.0319(6) Uani 0.595(17) 1 d DG . P B 1
H51 H 0.110328 -0.874716 0.214655 0.038 Uiso 0.595(17) 1 calc R . P B 1
C36 C 0.1291(8) -0.6915(11) 0.1974(6) 0.0319(6) Uani 0.595(17) 1 d DG . P B 1
H36 H 0.105196 -0.688229 0.149374 0.038 Uiso 0.595(17) 1 calc R . P B 1
F33 F 0.4706(6) 0.2272(10) 0.3996(6) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
C35 C 0.3661(5) -0.3310(9) 0.3409(5) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.3980(5) -0.2263(10) 0.3772(6) 0.024(2) Uani 1 1 d . . . . .
H17 H 0.398196 -0.148540 0.353019 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4293(6) -0.2383(11) 0.4491(6) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.449623 -0.167358 0.473890 0.033 Uiso 1 1 calc R . . . .
C25 C 0.4312(7) -0.3489(12) 0.4843(6) 0.038(3) Uani 1 1 d . . . . .
H25 H 0.453882 -0.355638 0.532690 0.046 Uiso 1 1 calc R . . . .
C18 C 0.3992(7) -0.4544(12) 0.4486(6) 0.039(3) Uani 1 1 d . . . . .
H18 H 0.399202 -0.532203 0.472776 0.047 Uiso 1 1 calc R . . . .
C48 C 0.3682(6) -0.4416(10) 0.3783(6) 0.029(2) Uani 1 1 d . . . . .
H48 H 0.347193 -0.512633 0.354174 0.035 Uiso 1 1 calc R . . . .
F38 F 0.4352(6) 0.0585(9) 0.3296(6) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
C39 C 0.1295(7) -0.2753(12) 0.3158(8) 0.044(3) Uani 1 1 d . . . . .
H39 H 0.100248 -0.341382 0.328190 0.053 Uiso 1 1 calc R . . . .
C43 C 0.1919(7) -0.2397(12) 0.3547(7) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.212629 -0.273136 0.399766 0.047 Uiso 1 1 calc R . . . .
C19 C 0.2199(7) -0.1412(11) 0.3135(7) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.264729 -0.103361 0.325202 0.044 Uiso 1 1 calc R . . . .
C22 C 0.1710(7) -0.1101(11) 0.2539(8) 0.038(3) Uani 1 1 d . . . . .
H22 H 0.174164 -0.044246 0.220341 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1160(7) -0.1977(13) 0.2543(8) 0.047(4) Uani 1 1 d . . . . .
H20 H 0.076015 -0.203477 0.218667 0.057 Uiso 1 1 calc R . . . .
F45 F 0.3852(6) 0.2275(9) 0.3109(5) 0.0347(16) Uani 0.582(12) 1 d D . P A 1
Co1 Co 0.31217(7) -0.51837(13) 0.10899(8) 0.0225(4) Uani 1 1 d . . . . .
P1 P -0.1665(4) -0.0254(7) -0.0257(4) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
C6 C 0.4174(6) -0.5643(13) 0.1243(8) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.446688 -0.587888 0.088593 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3676(5) -0.1853(9) 0.2101(5) 0.018(2) Uani 1 1 d . . . . .
C16 C 0.4409(6) -0.1749(10) 0.2212(5) 0.024(2) Uani 1 1 d . . . . .
H16 H 0.468133 -0.234880 0.249771 0.029 Uiso 1 1 calc R . . . .
C9 C 0.4738(6) -0.0777(10) 0.1907(6) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.523721 -0.070917 0.197658 0.035 Uiso 1 1 calc R . . . .
C2 C 0.4334(7) 0.0105(10) 0.1498(6) 0.032(3) Uani 1 1 d . . . . .
H2 H 0.455931 0.078239 0.129204 0.038 Uiso 1 1 calc R . . . .
C1 C 0.3627(7) 0.0010(9) 0.1389(7) 0.033(3) Uani 1 1 d . . . . .
H1 H 0.335799 0.061871 0.110722 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3289(6) -0.0973(10) 0.1687(6) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.279012 -0.103907 0.160601 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3774(7) -0.6437(11) 0.1631(8) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.374954 -0.731380 0.157610 0.048 Uiso 1 1 calc R . . . .
C4 C 0.3417(6) -0.5745(9) 0.2113(6) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.311451 -0.607108 0.243778 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2195(6) -0.5995(10) 0.0702(6) 0.030(3) Uani 1 1 d . . . . .
H8 H 0.200711 -0.675132 0.085780 0.035 Uiso 1 1 calc R . . . .
F3 F -0.2024(7) 0.1014(11) -0.0396(8) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
F9 F -0.1305(7) -0.1577(12) -0.0109(7) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
C5 C 0.2633(6) -0.5838(12) 0.0121(7) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.278955 -0.648403 -0.016962 0.043 Uiso 1 1 calc R . . . .
F2 F -0.2005(7) -0.0758(12) -0.1001(7) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
F6 F -0.1307(7) 0.0121(13) 0.0484(7) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
F1 F -0.1023(7) 0.0112(13) -0.0649(7) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
F12 F -0.2339(7) -0.0774(11) 0.0076(7) 0.0533(16) Uani 0.618(10) 1 d D . P C 1
F22A F 0.4546(11) 0.098(2) 0.4121(13) 0.068(4) Uani 0.418(12) 1 d D . P A 2
B6A B 0.3899(12) 0.159(2) 0.3924(13) 0.068(4) Uani 0.418(12) 1 d D . P A 2
F7A F 0.3338(15) 0.068(2) 0.3764(16) 0.068(4) Uani 0.418(12) 1 d D . P A 2
F8A F 0.3766(12) 0.225(2) 0.4587(11) 0.068(4) Uani 0.418(12) 1 d D . P A 2
F45A F 0.3724(12) 0.2559(19) 0.3401(12) 0.068(4) Uani 0.418(12) 1 d D . P A 2
P1A P -0.1587(11) -0.014(2) -0.0219(13) 0.121(2) Uani 0.382(10) 1 d D U P C 2
F6A F -0.1453(17) -0.090(3) 0.0470(15) 0.121(2) Uani 0.382(10) 1 d D . P C 2
F1A F -0.1036(16) 0.081(3) 0.0158(18) 0.121(2) Uani 0.382(10) 1 d D . P C 2
F9A F -0.0927(15) -0.083(3) -0.0497(18) 0.121(2) Uani 0.382(10) 1 d D . P C 2
F3A F -0.2206(15) 0.064(3) 0.0003(19) 0.121(2) Uani 0.382(10) 1 d D . P C 2
F2A F -0.1595(18) 0.064(3) -0.0915(16) 0.121(2) Uani 0.382(10) 1 d D . P C 2
F12A F -0.2102(16) -0.114(3) -0.0593(19) 0.121(2) Uani 0.382(10) 1 d D . P C 2
C27A C 0.0822(8) -0.399(2) 0.1136(13) 0.0319(6) Uani 0.305(12) 1 d D U P B 2
C53A C 0.0839(9) -0.303(2) 0.0635(13) 0.0319(6) Uani 0.305(12) 1 d DG . P B 2
H53A H 0.127636 -0.266839 0.055754 0.038 Uiso 0.305(12) 1 calc R . P B 2
C44A C 0.0217(11) -0.261(2) 0.0248(12) 0.0319(6) Uani 0.305(12) 1 d DG . P B 2
H44A H 0.022809 -0.195811 -0.009435 0.038 Uiso 0.305(12) 1 calc R . P B 2
C23A C -0.0423(9) -0.315(2) 0.0362(13) 0.0319(6) Uani 0.305(12) 1 d DG . P B 2
H23A H -0.084852 -0.286060 0.009690 0.038 Uiso 0.305(12) 1 calc R . P B 2
C24A C -0.0440(8) -0.411(2) 0.0862(14) 0.0319(6) Uani 0.305(12) 1 d DG . P B 2
H24A H -0.087686 -0.447336 0.094003 0.038 Uiso 0.305(12) 1 calc R . P B 2
C47A C 0.0183(10) -0.453(2) 0.1250(13) 0.0319(6) Uani 0.305(12) 1 d DG . P B 2
H47A H 0.017141 -0.518365 0.159193 0.038 Uiso 0.305(12) 1 calc R . P B 2
C28A C 0.1455(12) -0.5852(13) 0.2183(9) 0.0319(6) Uani 0.405(17) 1 d D U P B 2
C32A C 0.1721(11) -0.5991(13) 0.2911(9) 0.0319(6) Uani 0.405(17) 1 d DG . P B 2
H32A H 0.195527 -0.531765 0.316867 0.038 Uiso 0.405(17) 1 calc R . P B 2
C57A C 0.1646(12) -0.7116(15) 0.3262(8) 0.0319(6) Uani 0.405(17) 1 d DG . P B 2
H57A H 0.182803 -0.721086 0.375930 0.038 Uiso 0.405(17) 1 calc R . P B 2
C61A C 0.1304(13) -0.8102(12) 0.2885(10) 0.0319(6) Uani 0.405(17) 1 d DG . P B 2
H61A H 0.125208 -0.887020 0.312482 0.038 Uiso 0.405(17) 1 calc R . P B 2
C51A C 0.1037(12) -0.7963(13) 0.2157(10) 0.0319(6) Uani 0.405(17) 1 d DG . P B 2
H51A H 0.080337 -0.863635 0.189971 0.038 Uiso 0.405(17) 1 calc R . P B 2
C36A C 0.1113(11) -0.6838(16) 0.1806(8) 0.0319(6) Uani 0.405(17) 1 d DG . P B 2
H36A H 0.093060 -0.674315 0.130906 0.038 Uiso 0.405(17) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.3565 0.9658 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0179 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3566 1.1249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1043 0.0967 '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
P4 Ni1 P3 106.59(12) . . ?
C39 Ni1 P3 142.2(4) . . ?
C39 Ni1 P4 98.8(4) . . ?
C39 Ni1 C43 37.5(5) . . ?
C39 Ni1 C22 65.7(5) . . ?
C43 Ni1 P3 106.2(4) . . ?
C43 Ni1 P4 131.1(4) . . ?
C19 Ni1 P3 92.5(4) . . ?
C19 Ni1 P4 160.8(4) . . ?
C19 Ni1 C39 65.2(5) . . ?
C19 Ni1 C43 40.0(5) . . ?
C19 Ni1 C22 38.9(5) . . ?
C19 Ni1 C20 65.1(5) . . ?
C22 Ni1 P3 116.1(4) . . ?
C22 Ni1 P4 126.2(4) . . ?
C22 Ni1 C43 65.8(5) . . ?
C20 Ni1 P3 155.0(4) . . ?
C20 Ni1 P4 95.9(4) . . ?
C20 Ni1 C39 39.1(6) . . ?
C20 Ni1 C43 64.4(5) . . ?
C20 Ni1 C22 39.1(5) . . ?
C12 P3 Ni1 119.1(3) . . ?
C35 P3 Ni1 111.2(4) . . ?
C35 P3 C12 101.8(5) . . ?
C35 P3 C7 105.6(5) . . ?
C7 P3 Ni1 115.5(3) . . ?
C7 P3 C12 101.9(5) . . ?
C14 P4 Ni1 114.5(4) . . ?
C14 P4 C28 105.3(6) . . ?
C14 P4 C27A 90.8(9) . . ?
C27 P4 Ni1 116.3(4) . . ?
C27 P4 C14 104.5(5) . . ?
C27 P4 C28 106.0(6) . . ?
C28 P4 Ni1 109.3(4) . . ?
C27A P4 Ni1 117.3(9) . . ?
C28A P4 Ni1 117.2(6) . . ?
C28A P4 C14 106.3(8) . . ?
C28A P4 C27A 107.4(10) . . ?
F7 P6 F33 176.2(9) . . ?
F7 P6 F38 86.4(9) . . ?
F7 P6 F45 93.6(6) . . ?
F8 P6 F7 96.8(9) . . ?
F8 P6 F22 97.8(7) . . ?
F8 P6 F33 86.7(7) . . ?
F8 P6 F38 174.0(7) . . ?
F8 P6 F45 93.0(6) . . ?
F22 P6 F7 91.5(7) . . ?
F22 P6 F33 86.5(7) . . ?
F22 P6 F38 87.2(7) . . ?
F22 P6 F45 167.5(8) . . ?
F33 P6 F38 90.3(7) . . ?
F45 P6 F33 87.8(6) . . ?
F45 P6 F38 81.7(6) . . ?
C15 C11 Co1 68.3(6) . . ?
C15 C11 C5 107.9(11) . . ?
C5 C11 Co1 69.6(7) . . ?
P3 C12 Co1 123.3(5) . . ?
C21 C12 P3 124.9(8) . . ?
C21 C12 Co1 70.0(6) . . ?
C4 C12 P3 127.6(9) . . ?
C4 C12 C21 107.3(9) . . ?
C4 C12 Co1 68.9(6) . . ?
P4 C14 Co1 123.9(6) . . ?
C15 C14 P4 126.0(8) . . ?
C15 C14 Co1 70.4(6) . . ?
C15 C14 C8 107.9(10) . . ?
C8 C14 P4 126.1(9) . . ?
C8 C14 Co1 70.4(6) . . ?
C11 C15 Co1 71.0(7) . . ?
C14 C15 C11 109.4(10) . . ?
C14 C15 Co1 68.4(6) . . ?
C12 C21 Co1 68.6(6) . . ?
C12 C21 C6 107.6(10) . . ?
C6 C21 Co1 70.2(6) . . ?
C53 C27 P4 114.7(6) . . ?
C53 C27 C47 120.0 . . ?
C47 C27 P4 124.7(6) . . ?
C44 C53 C27 120.0 . . ?
C23 C44 C53 120.0 . . ?
C44 C23 C24 120.0 . . ?
C23 C24 C47 120.0 . . ?
C24 C47 C27 120.0 . . ?
C32 C28 P4 119.2(7) . . ?
C32 C28 C36 120.0 . . ?
C36 C28 P4 120.7(7) . . ?
C28 C32 C57 120.0 . . ?
C61 C57 C32 120.0 . . ?
C51 C61 C57 120.0 . . ?
C61 C51 C36 120.0 . . ?
C51 C36 C28 120.0 . . ?
C17 C35 P3 119.2(8) . . ?
C48 C35 P3 122.9(8) . . ?
C48 C35 C17 117.8(10) . . ?
C10 C17 C35 119.3(10) . . ?
C25 C10 C17 121.5(11) . . ?
C10 C25 C18 119.7(11) . . ?
C48 C18 C25 118.4(11) . . ?
C18 C48 C35 123.2(11) . . ?
C43 C39 Ni1 72.5(8) . . ?
C43 C39 C20 108.8(12) . . ?
C20 C39 Ni1 69.4(7) . . ?
C39 C43 Ni1 70.0(7) . . ?
C39 C43 C19 106.3(12) . . ?
C19 C43 Ni1 66.6(7) . . ?
C43 C19 Ni1 73.4(7) . . ?
C22 C19 Ni1 73.3(7) . . ?
C22 C19 C43 109.7(12) . . ?
C19 C22 Ni1 67.8(6) . . ?
C19 C22 C20 105.3(12) . . ?
C20 C22 Ni1 69.0(7) . . ?
C39 C20 Ni1 71.5(7) . . ?
C39 C20 C22 109.6(12) . . ?
C22 C20 Ni1 71.9(7) . . ?
C11 Co1 C6 113.5(6) . . ?
C12 Co1 C11 137.5(5) . . ?
C12 Co1 C21 41.4(5) . . ?
C12 Co1 C6 69.6(5) . . ?
C12 Co1 C3 69.1(4) . . ?
C12 Co1 C8 138.3(5) . . ?
C12 Co1 C5 177.7(5) . . ?
C14 Co1 C11 69.6(5) . . ?
C14 Co1 C12 108.4(4) . . ?
C14 Co1 C15 41.2(5) . . ?
C14 Co1 C21 138.3(4) . . ?
C14 Co1 C6 176.9(5) . . ?
C14 Co1 C3 137.2(6) . . ?
C14 Co1 C4 108.2(5) . . ?
C14 Co1 C8 42.2(4) . . ?
C14 Co1 C5 70.1(5) . . ?
C15 Co1 C11 40.7(5) . . ?
C15 Co1 C12 109.1(4) . . ?
C15 Co1 C21 111.2(5) . . ?
C15 Co1 C6 141.3(6) . . ?
C15 Co1 C3 177.4(5) . . ?
C15 Co1 C8 69.7(5) . . ?
C15 Co1 C5 68.6(5) . . ?
C21 Co1 C11 111.3(5) . . ?
C21 Co1 C6 41.4(5) . . ?
C21 Co1 C5 138.7(5) . . ?
C3 Co1 C11 141.8(5) . . ?
C3 Co1 C21 68.7(5) . . ?
C3 Co1 C6 40.2(6) . . ?
C3 Co1 C8 110.4(5) . . ?
C3 Co1 C5 113.2(5) . . ?
C4 Co1 C11 177.4(5) . . ?
C4 Co1 C12 41.4(4) . . ?
C4 Co1 C15 136.7(5) . . ?
C4 Co1 C21 69.3(5) . . ?
C4 Co1 C6 68.7(5) . . ?
C4 Co1 C3 40.7(5) . . ?
C4 Co1 C8 109.9(5) . . ?
C4 Co1 C5 140.5(5) . . ?
C8 Co1 C11 69.5(5) . . ?
C8 Co1 C21 179.1(5) . . ?
C8 Co1 C6 138.0(5) . . ?
C8 Co1 C5 41.6(5) . . ?
C5 Co1 C11 40.5(5) . . ?
C5 Co1 C6 112.0(5) . . ?
F3 P1 F9 179.0(10) . . ?
F3 P1 F2 91.8(8) . . ?
F3 P1 F1 93.3(8) . . ?
F3 P1 F12 90.7(7) . . ?
F9 P1 F12 88.4(8) . . ?
F2 P1 F9 88.1(8) . . ?
F2 P1 F12 87.0(8) . . ?
F6 P1 F3 93.3(8) . . ?
F6 P1 F9 86.8(7) . . ?
F6 P1 F2 174.9(9) . . ?
F6 P1 F1 93.4(9) . . ?
F6 P1 F12 92.4(9) . . ?
F1 P1 F9 87.7(8) . . ?
F1 P1 F2 86.8(9) . . ?
F1 P1 F12 172.8(9) . . ?
C21 C6 Co1 68.4(6) . . ?
C3 C6 C21 106.9(11) . . ?
C3 C6 Co1 68.5(7) . . ?
C16 C7 P3 120.6(8) . . ?
C13 C7 P3 120.0(8) . . ?
C13 C7 C16 119.3(10) . . ?
C9 C16 C7 120.0(10) . . ?
C16 C9 C2 119.5(11) . . ?
C1 C2 C9 120.8(11) . . ?
C2 C1 C13 120.3(10) . . ?
C7 C13 C1 120.1(10) . . ?
C6 C3 Co1 71.3(7) . . ?
C6 C3 C4 109.7(11) . . ?
C4 C3 Co1 69.0(6) . . ?
C12 C4 Co1 69.7(6) . . ?
C3 C4 C12 108.4(11) . . ?
C3 C4 Co1 70.3(7) . . ?
C14 C8 Co1 67.4(6) . . ?
C14 C8 C5 106.4(10) . . ?
C5 C8 Co1 69.9(6) . . ?
C11 C5 Co1 69.9(6) . . ?
C11 C5 C8 108.4(11) . . ?
C8 C5 Co1 68.5(6) . . ?
F22A B6A F7A 110.0(18) . . ?
F22A B6A F8A 104.0(17) . . ?
F22A B6A F45A 129.8(18) . . ?
F7A B6A F8A 107.2(18) . . ?
F45A B6A F7A 104.1(12) . . ?
F45A B6A F8A 99.6(12) . . ?
F6A P1A F1A 86.5(16) . . ?
F6A P1A F9A 87.8(16) . . ?
F6A P1A F3A 97.3(18) . . ?
F6A P1A F2A 170.9(19) . . ?
F6A P1A F12A 91.9(18) . . ?
F1A P1A F9A 86.0(16) . . ?
F3A P1A F1A 91.4(17) . . ?
F3A P1A F9A 174(2) . . ?
F3A P1A F12A 91.8(16) . . ?
F2A P1A F1A 87.5(17) . . ?
F2A P1A F9A 85.0(16) . . ?
F2A P1A F3A 89.7(17) . . ?
F2A P1A F12A 93.7(17) . . ?
F12A P1A F1A 176.6(19) . . ?
F12A P1A F9A 90.9(17) . . ?
C53A C27A P4 120.6(11) . . ?
C53A C27A C47A 120.0 . . ?
C47A C27A P4 118.7(11) . . ?
C44A C53A C27A 120.0 . . ?
C53A C44A C23A 120.0 . . ?
C44A C23A C24A 120.0 . . ?
C47A C24A C23A 120.0 . . ?
C24A C47A C27A 120.0 . . ?
C32A C28A P4 116.7(9) . . ?
C32A C28A C36A 120.0 . . ?
C36A C28A P4 123.2(9) . . ?
C57A C32A C28A 120.0 . . ?
C32A C57A C61A 120.0 . . ?
C51A C61A C57A 120.0 . . ?
C61A C51A C36A 120.0 . . ?
C51A C36A C28A 120.0 . . ?
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
Ni1 P3 2.179(3) . ?
Ni1 P4 2.161(3) . ?
Ni1 C39 2.121(13) . ?
Ni1 C43 2.152(13) . ?
Ni1 C19 2.061(11) . ?
Ni1 C22 2.132(11) . ?
Ni1 C20 2.093(12) . ?
P3 C12 1.827(11) . ?
P3 C35 1.812(10) . ?
P3 C7 1.814(10) . ?
P4 C14 1.823(11) . ?
P4 C27 1.793(8) . ?
P4 C28 1.842(8) . ?
P4 C27A 1.863(13) . ?
P4 C28A 1.791(11) . ?
P6 F7 1.516(12) . ?
P6 F8 1.486(11) . ?
P6 F22 1.511(11) . ?
P6 F33 1.601(12) . ?
P6 F38 1.625(13) . ?
P6 F45 1.531(8) . ?
C11 C15 1.414(18) . ?
C11 Co1 2.048(12) . ?
C11 C5 1.416(18) . ?
C12 C21 1.431(16) . ?
C12 Co1 2.014(10) . ?
C12 C4 1.419(15) . ?
C14 C15 1.407(17) . ?
C14 Co1 1.986(10) . ?
C14 C8 1.446(15) . ?
C15 Co1 2.013(11) . ?
C21 Co1 2.032(10) . ?
C21 C6 1.446(16) . ?
C27 C53 1.3900 . ?
C27 C47 1.3900 . ?
C53 C44 1.3900 . ?
C44 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C47 1.3900 . ?
C28 C32 1.3900 . ?
C28 C36 1.3900 . ?
C32 C57 1.3900 . ?
C57 C61 1.3900 . ?
C61 C51 1.3900 . ?
C51 C36 1.3900 . ?
C35 C17 1.413(14) . ?
C35 C48 1.376(15) . ?
C17 C10 1.398(15) . ?
C10 C25 1.357(17) . ?
C25 C18 1.416(17) . ?
C18 C48 1.370(16) . ?
C39 C43 1.37(2) . ?
C39 C20 1.41(2) . ?
C43 C19 1.445(19) . ?
C19 C22 1.398(18) . ?
C22 C20 1.414(19) . ?
Co1 C6 2.056(12) . ?
Co1 C3 2.021(12) . ?
Co1 C4 2.004(11) . ?
Co1 C8 2.027(11) . ?
Co1 C5 2.045(11) . ?
P1 F3 1.537(13) . ?
P1 F9 1.590(13) . ?
P1 F2 1.549(15) . ?
P1 F6 1.512(14) . ?
P1 F1 1.548(16) . ?
P1 F12 1.595(15) . ?
C6 C3 1.40(2) . ?
C7 C16 1.395(15) . ?
C7 C13 1.377(14) . ?
C16 C9 1.375(15) . ?
C9 C2 1.391(17) . ?
C2 C1 1.345(17) . ?
C1 C13 1.389(16) . ?
C3 C4 1.401(17) . ?
C8 C5 1.447(18) . ?
F22A B6A 1.410(14) . ?
B6A F7A 1.455(14) . ?
B6A F8A 1.463(14) . ?
B6A F45A 1.434(13) . ?
P1A F6A 1.51(2) . ?
P1A F1A 1.57(2) . ?
P1A F9A 1.60(2) . ?
P1A F3A 1.546(19) . ?
P1A F2A 1.54(2) . ?
P1A F12A 1.57(2) . ?
C27A C53A 1.3900 . ?
C27A C47A 1.3900 . ?
C53A C44A 1.3900 . ?
C44A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C47A 1.3900 . ?
C28A C32A 1.3900 . ?
C28A C36A 1.3900 . ?
C32A C57A 1.3900 . ?
C57A C61A 1.3900 . ?
C61A C51A 1.3900 . ?
C51A C36A 1.3900 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.016 -0.052 0.164 19.2 6.3 ?
2 0.016 0.052 0.836 19.2 6.3 ?
3 0.016 0.448 0.336 19.2 6.3 ?
4 -0.016 0.552 0.664 19.2 6.3 ?
