# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_180226cxx-2_sq
_database_code_depnum_ccdc_archive 'CCDC 1841904'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C39 H45 Cl Co Ni P2 S2, F6 P'
_chemical_formula_sum            'C40 H47 Cl3 Co F6 Ni P3 S2'
_chemical_formula_weight         1022.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1464(3)
_cell_length_b                   13.3562(4)
_cell_length_c                   25.4313(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.789(2)
_cell_angle_gamma                90
_cell_volume                     4666.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5850
_cell_measurement_theta_min      3.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.121
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28729
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.172
_diffrn_reflns_theta_min         3.579
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6565
_reflns_number_total             9191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.085
_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)+(0.0702P)²+33.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2377
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B),
 C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C0AA C 0.8226(10) 0.8238(10) 0.6333(5) 0.102(4) Uani 1 1 d . . . . .
H0AA H 0.8782 0.8384 0.6629 0.122 Uiso 1 1 calc R . . . .
H0AB H 0.8089 0.8827 0.6104 0.122 Uiso 1 1 calc R . . . .
C1 C 0.4125(5) 0.7469(8) 0.3093(4) 0.063(2) Uani 1 1 d . . . . .
H1A H 0.4014 0.8011 0.2831 0.076 Uiso 1 1 calc R . . . .
H1B H 0.3493 0.7210 0.3111 0.076 Uiso 1 1 calc R . . . .
C2 C 0.4619(6) 0.7901(7) 0.3648(4) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.5220 0.8223 0.3620 0.076 Uiso 1 1 calc R . . . .
H2B H 0.4200 0.8413 0.3739 0.076 Uiso 1 1 calc R . . . .
C3 C 0.4853(5) 0.7151(7) 0.4106(3) 0.056(2) Uani 1 1 d . . . . .
H3A H 0.4247 0.6863 0.4150 0.067 Uiso 1 1 calc R . . . .
H3B H 0.5145 0.7507 0.4437 0.067 Uiso 1 1 calc R . . . .
C4 C 0.2683(7) 0.5565(10) 0.3526(6) 0.100(3) Uani 1 1 d . U . . .
H4A H 0.2936 0.5978 0.3836 0.151 Uiso 1 1 calc GR . . . .
H4B H 0.2128 0.5201 0.3579 0.151 Uiso 1 1 calc GR . . . .
H4C H 0.2493 0.5978 0.3210 0.151 Uiso 1 1 calc GR . . . .
C5 C 0.2953(7) 0.4768(9) 0.2392(5) 0.086(3) Uani 1 1 d . U . . .
H5A H 0.2775 0.5461 0.2397 0.129 Uiso 1 1 calc GR . . . .
H5B H 0.2375 0.4365 0.2302 0.129 Uiso 1 1 calc GR . . . .
H5C H 0.3325 0.4667 0.2127 0.129 Uiso 1 1 calc GR . . . .
C6 C 0.4576(8) 0.3143(8) 0.2604(5) 0.093(3) Uani 1 1 d . U . . .
H6A H 0.4631 0.3582 0.2314 0.140 Uiso 1 1 calc GR . . . .
H6B H 0.4097 0.2638 0.2469 0.140 Uiso 1 1 calc GR . . . .
H6C H 0.5193 0.2831 0.2752 0.140 Uiso 1 1 calc GR . . . .
C7 C 0.5423(9) 0.2914(11) 0.3872(6) 0.124(4) Uani 1 1 d . U . . .
H7A H 0.5888 0.2833 0.3656 0.186 Uiso 1 1 calc GR . . . .
H7B H 0.5125 0.2280 0.3909 0.186 Uiso 1 1 calc GR . . . .
H7C H 0.5747 0.3159 0.4224 0.186 Uiso 1 1 calc GR . . . .
C8 C 0.4196(10) 0.4406(12) 0.4444(6) 0.123(4) Uani 1 1 d . U . . .
H8A H 0.4811 0.4151 0.4645 0.184 Uiso 1 1 calc GR . . . .
H8B H 0.3678 0.4037 0.4539 0.184 Uiso 1 1 calc GR . . . .
H8C H 0.4142 0.5100 0.4529 0.184 Uiso 1 1 calc GR . . . .
C9 C 0.3449(7) 0.4844(9) 0.3453(5) 0.0791(18) Uani 1 1 d . U . . .
C10 C 0.3553(6) 0.4470(8) 0.2942(5) 0.0742(17) Uani 1 1 d . U . . .
C11 C 0.4277(7) 0.3732(8) 0.3035(5) 0.0793(18) Uani 1 1 d . U . . .
C12 C 0.4628(8) 0.3674(10) 0.3595(6) 0.0911(19) Uani 1 1 d . U . . .
C13 C 0.4129(8) 0.4294(10) 0.3849(5) 0.0901(19) Uani 1 1 d . U . . .
C14 C 0.8080(5) 0.7805(7) 0.2976(3) 0.0489(19) Uani 1 1 d . . . . .
H14A H 0.8387 0.7893 0.2676 0.059 Uiso 1 1 calc R . . . .
H14B H 0.8138 0.8426 0.3179 0.059 Uiso 1 1 calc R . . . .
C15 C 0.8560(5) 0.6956(7) 0.3338(3) 0.051(2) Uani 1 1 d . . . . .
H15A H 0.9217 0.7138 0.3525 0.061 Uiso 1 1 calc R . . . .
H15B H 0.8586 0.6358 0.3125 0.061 Uiso 1 1 calc R . . . .
C16 C 0.8099(5) 0.7766(6) 0.4291(3) 0.0411(16) Uani 1 1 d . . . . .
C17 C 0.7395(5) 0.8319(6) 0.4446(3) 0.0508(19) Uani 1 1 d . . . . .
H17 H 0.6743 0.8182 0.4293 0.061 Uiso 1 1 calc R . . . .
C18 C 0.7636(6) 0.9082(7) 0.4830(4) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.7150 0.9458 0.4926 0.071 Uiso 1 1 calc R . . . .
C19 C 0.8601(7) 0.9274(7) 0.5063(4) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.8765 0.9753 0.5335 0.070 Uiso 1 1 calc R . . . .
C20 C 0.9323(6) 0.8766(7) 0.4899(4) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.9972 0.8932 0.5040 0.069 Uiso 1 1 calc R . . . .
C21 C 0.9078(5) 0.8004(6) 0.4523(3) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.9569 0.7644 0.4422 0.062 Uiso 1 1 calc R . . . .
C22 C 0.8100(6) 0.5527(7) 0.4726(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.7740 0.6004 0.4860 0.077 Uiso 1 1 calc R . . . .
C23 C 0.8295(5) 0.5658(7) 0.4230(3) 0.0500(19) Uani 1 1 d . . . . .
C24 C 0.8818(7) 0.4934(7) 0.4036(4) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.8943 0.4997 0.3695 0.077 Uiso 1 1 calc R . . . .
C25 C 0.9157(7) 0.4102(8) 0.4361(5) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.9530 0.3622 0.4238 0.094 Uiso 1 1 calc R . . . .
C26 C 0.8953(7) 0.3985(8) 0.4847(5) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.9169 0.3421 0.5055 0.097 Uiso 1 1 calc R . . . .
C27 C 0.8438(8) 0.4684(9) 0.5029(5) 0.080(3) Uani 1 1 d . . . . .
H27 H 0.8303 0.4604 0.5367 0.096 Uiso 1 1 calc R . . . .
C28 C 0.6308(6) 0.9428(6) 0.2930(4) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.6802 0.9377 0.3244 0.066 Uiso 1 1 calc R . . . .
C29 C 0.5756(8) 1.0287(7) 0.2828(5) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.5883 1.0815 0.3074 0.090 Uiso 1 1 calc R . . . .
C30 C 0.5018(8) 1.0370(8) 0.2367(6) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.4651 1.0954 0.2296 0.100 Uiso 1 1 calc R . . . .
C31 C 0.4834(7) 0.9586(8) 0.2016(5) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.4328 0.9637 0.1708 0.097 Uiso 1 1 calc R . . . .
C32 C 0.5381(6) 0.8715(7) 0.2106(4) 0.059(2) Uani 1 1 d . . . . .
H32 H 0.5247 0.8187 0.1861 0.071 Uiso 1 1 calc R . . . .
C33 C 0.6131(5) 0.8643(6) 0.2569(3) 0.0435(17) Uani 1 1 d . . . . .
C34 C 0.7123(6) 0.7375(7) 0.1687(3) 0.053(2) Uani 1 1 d . . . . .
H34 H 0.7428 0.7991 0.1771 0.063 Uiso 1 1 calc R . . . .
C35 C 0.7074(7) 0.6945(9) 0.1185(3) 0.066(3) Uani 1 1 d . . . . .
H35 H 0.7349 0.7270 0.0935 0.079 Uiso 1 1 calc R . . . .
C36 C 0.6613(7) 0.6027(8) 0.1058(4) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.6588 0.5730 0.0724 0.078 Uiso 1 1 calc R . . . .
C37 C 0.6192(6) 0.5558(7) 0.1429(4) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.5866 0.4955 0.1336 0.072 Uiso 1 1 calc R . . . .
C38 C 0.6245(6) 0.5963(7) 0.1938(3) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.5975 0.5630 0.2188 0.063 Uiso 1 1 calc R . . . .
C39 C 0.6718(5) 0.6889(6) 0.2067(3) 0.0424(17) Uani 1 1 d . . . . .
Cl1 Cl 0.63290(12) 0.47220(14) 0.31786(8) 0.0478(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8496(3) 0.7222(3) 0.59557(15) 0.1325(15) Uani 1 1 d . . . . .
Cl3 Cl 0.7271(5) 0.7964(6) 0.6575(3) 0.278(5) Uani 1 1 d . . . . .
Co1 Co 0.48483(8) 0.51073(10) 0.33673(5) 0.0467(3) Uani 1 1 d . . . . .
F1 F 0.1141(4) 0.7184(6) 0.3968(3) 0.0917(19) Uani 1 1 d . . . . .
F2 F 0.0962(6) 0.8820(8) 0.3794(4) 0.160(4) Uani 1 1 d . . . . .
F3 F 0.2180(5) 0.7977(6) 0.3563(3) 0.113(3) Uani 1 1 d . . . . .
F4 F 0.2506(7) 0.9087(6) 0.4240(5) 0.163(4) Uani 1 1 d . . . . .
F5 F 0.2674(4) 0.7447(5) 0.4410(2) 0.0824(17) Uani 1 1 d . . . . .
F6 F 0.1477(4) 0.8302(4) 0.4649(3) 0.0830(17) Uani 1 1 d . . . . .
Ni1 Ni 0.63210(7) 0.66335(9) 0.33436(5) 0.0371(3) Uani 1 1 d . . . . .
P1 P 0.67918(12) 0.74649(15) 0.27241(7) 0.0380(4) Uani 1 1 d . . . . .
P2 P 0.78087(11) 0.67367(15) 0.38247(7) 0.0392(4) Uani 1 1 d . . . . .
P3 P 0.18293(19) 0.8145(2) 0.41087(13) 0.0738(8) Uani 1 1 d . . . . .
S1 S 0.56729(12) 0.61190(17) 0.40276(8) 0.0481(5) Uani 1 1 d . . . . .
S2 S 0.47839(11) 0.64892(15) 0.28476(8) 0.0446(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA Cl2 1.756(14) . ?
C0AA Cl3 1.654(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.530(12) . ?
C1 S2 1.803(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.513(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 S1 1.842(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C9 1.494(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C10 1.507(15) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C11 1.489(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C12 1.553(18) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C13 1.502(17) . ?
C9 C10 1.431(14) . ?
C9 C13 1.420(17) . ?
C9 Co1 2.073(8) . ?
C10 C11 1.400(15) . ?
C10 Co1 2.075(9) . ?
C11 C12 1.395(16) . ?
C11 Co1 2.101(10) . ?
C12 C13 1.348(17) . ?
C12 Co1 2.045(12) . ?
C13 Co1 2.076(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(11) . ?
C14 P1 1.839(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 P2 1.837(8) . ?
C16 C17 1.372(10) . ?
C16 C21 1.407(9) . ?
C16 P2 1.798(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.364(12) . ?
C22 C27 1.384(13) . ?
C23 C24 1.380(12) . ?
C23 P2 1.809(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.345(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.334(15) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.377(13) . ?
C28 C33 1.377(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(16) . ?
C30 H30 0.9300 . ?
C30 C31 1.359(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(11) . ?
C33 P1 1.825(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(11) . ?
C34 C39 1.396(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.406(11) . ?
C39 P1 1.820(8) . ?
Cl1 Co1 2.316(2) . ?
Cl1 Ni1 2.588(2) . ?
Co1 Ni1 2.9257(16) . ?
Co1 S1 2.252(2) . ?
Co1 S2 2.259(2) . ?
F1 P3 1.600(7) . ?
F2 P3 1.578(7) . ?
F3 P3 1.597(6) . ?
F4 P3 1.567(9) . ?
F5 P3 1.565(6) . ?
F6 P3 1.583(6) . ?
Ni1 P1 2.158(2) . ?
Ni1 P2 2.1720(19) . ?
Ni1 S1 2.258(2) . ?
Ni1 S2 2.2470(19) . ?

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
H0AA C0AA H0AB 108.2 . . ?
Cl2 C0AA H0AA 109.8 . . ?
Cl2 C0AA H0AB 109.8 . . ?
Cl3 C0AA H0AA 109.8 . . ?
Cl3 C0AA H0AB 109.8 . . ?
Cl3 C0AA Cl2 109.6(7) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C2 C1 S2 115.6(5) . . ?
S2 C1 H1A 108.4 . . ?
S2 C1 H1B 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.4(8) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
C2 C3 S1 116.1(6) . . ?
H3A C3 H3B 107.4 . . ?
S1 C3 H3A 108.3 . . ?
S1 C3 H3B 108.3 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C4 H4A 109.5 . . ?
C9 C4 H4B 109.5 . . ?
C9 C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C6 H6A 109.5 . . ?
C11 C6 H6B 109.5 . . ?
C11 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C7 H7A 109.5 . . ?
C12 C7 H7B 109.5 . . ?
C12 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C8 H8A 109.5 . . ?
C13 C8 H8B 109.5 . . ?
C13 C8 H8C 109.5 . . ?
C4 C9 Co1 130.0(8) . . ?
C10 C9 C4 124.9(11) . . ?
C10 C9 Co1 69.9(5) . . ?
C13 C9 C4 129.3(12) . . ?
C13 C9 C10 105.3(10) . . ?
C13 C9 Co1 70.1(6) . . ?
C5 C10 Co1 127.5(7) . . ?
C9 C10 C5 126.4(10) . . ?
C9 C10 Co1 69.7(5) . . ?
C11 C10 C5 124.7(11) . . ?
C11 C10 C9 108.8(11) . . ?
C11 C10 Co1 71.4(6) . . ?
C6 C11 Co1 127.5(7) . . ?
C10 C11 C6 124.9(12) . . ?
C10 C11 Co1 69.4(6) . . ?
C12 C11 C6 128.9(12) . . ?
C12 C11 C10 106.2(11) . . ?
C12 C11 Co1 68.2(7) . . ?
C7 C12 Co1 126.7(8) . . ?
C11 C12 C7 122.9(13) . . ?
C11 C12 Co1 72.5(7) . . ?
C13 C12 C7 126.1(14) . . ?
C13 C12 C11 110.8(12) . . ?
C13 C12 Co1 72.1(8) . . ?
C8 C13 Co1 128.4(8) . . ?
C9 C13 C8 122.2(13) . . ?
C9 C13 Co1 69.9(6) . . ?
C12 C13 C8 129.0(14) . . ?
C12 C13 C9 108.8(12) . . ?
C12 C13 Co1 69.7(7) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.4 . . ?
C15 C14 H14B 110.4 . . ?
C15 C14 P1 106.8(5) . . ?
P1 C14 H14A 110.4 . . ?
P1 C14 H14B 110.4 . . ?
C14 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
C14 C15 P2 106.4(5) . . ?
H15A C15 H15B 108.6 . . ?
P2 C15 H15A 110.5 . . ?
P2 C15 H15B 110.5 . . ?
C17 C16 C21 117.9(7) . . ?
C17 C16 P2 122.3(5) . . ?
C21 C16 P2 119.8(6) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(7) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(8) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(8) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(8) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C27 120.1(10) . . ?
C27 C22 H22 120.0 . . ?
C22 C23 C24 119.0(9) . . ?
C22 C23 P2 119.8(7) . . ?
C24 C23 P2 121.2(7) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(10) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(10) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(10) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(11) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C33 120.3(9) . . ?
C33 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.5(9) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(10) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(10) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(9) . . ?
C33 C32 H32 120.6 . . ?
C28 C33 C32 119.6(8) . . ?
C28 C33 P1 120.6(6) . . ?
C32 C33 P1 119.5(6) . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C39 120.4(9) . . ?
C39 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(9) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(9) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.6(8) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 119.9(7) . . ?
C34 C39 P1 119.7(6) . . ?
C38 C39 P1 120.4(6) . . ?
Co1 Cl1 Ni1 73.03(7) . . ?
C9 Co1 C10 40.4(4) . . ?
C9 Co1 C11 67.0(4) . . ?
C9 Co1 C13 40.0(5) . . ?
C9 Co1 Cl1 156.6(3) . . ?
C9 Co1 Ni1 145.4(3) . . ?
C9 Co1 S1 111.2(3) . . ?
C9 Co1 S2 107.1(4) . . ?
C10 Co1 C11 39.2(4) . . ?
C10 Co1 C13 66.2(5) . . ?
C10 Co1 Cl1 122.1(3) . . ?
C10 Co1 Ni1 145.1(3) . . ?
C10 Co1 S1 150.5(3) . . ?
C10 Co1 S2 97.0(3) . . ?
C11 Co1 Cl1 90.1(3) . . ?
C11 Co1 Ni1 143.9(3) . . ?
C11 Co1 S1 154.9(4) . . ?
C11 Co1 S2 121.4(4) . . ?
C12 Co1 C9 66.3(5) . . ?
C12 Co1 C10 65.7(5) . . ?
C12 Co1 C11 39.3(5) . . ?
C12 Co1 C13 38.2(5) . . ?
C12 Co1 Cl1 93.3(4) . . ?
C12 Co1 Ni1 144.6(3) . . ?
C12 Co1 S1 115.9(4) . . ?
C12 Co1 S2 160.5(4) . . ?
C13 Co1 C11 65.4(5) . . ?
C13 Co1 Cl1 126.9(4) . . ?
C13 Co1 Ni1 145.9(3) . . ?
C13 Co1 S1 96.5(4) . . ?
C13 Co1 S2 144.6(4) . . ?
Cl1 Co1 Ni1 57.78(6) . . ?
S1 Co1 Cl1 87.39(8) . . ?
S1 Co1 Ni1 49.65(6) . . ?
S1 Co1 S2 83.54(8) . . ?
S2 Co1 Cl1 88.43(8) . . ?
S2 Co1 Ni1 49.33(5) . . ?
Cl1 Ni1 Co1 49.20(5) . . ?
P1 Ni1 Cl1 112.04(8) . . ?
P1 Ni1 Co1 135.94(7) . . ?
P1 Ni1 P2 87.27(8) . . ?
P1 Ni1 S1 166.27(10) . . ?
P1 Ni1 S2 93.45(8) . . ?
P2 Ni1 Cl1 96.48(8) . . ?
P2 Ni1 Co1 129.18(8) . . ?
P2 Ni1 S1 95.86(8) . . ?
P2 Ni1 S2 178.71(10) . . ?
S1 Ni1 Cl1 80.96(8) . . ?
S1 Ni1 Co1 49.47(6) . . ?
S2 Ni1 Cl1 82.26(7) . . ?
S2 Ni1 Co1 49.70(6) . . ?
S2 Ni1 S1 83.68(7) . . ?
C14 P1 Ni1 109.0(3) . . ?
C33 P1 C14 106.0(4) . . ?
C33 P1 Ni1 111.7(2) . . ?
C39 P1 C14 105.1(3) . . ?
C39 P1 C33 104.5(3) . . ?
C39 P1 Ni1 119.5(3) . . ?
C15 P2 Ni1 105.6(2) . . ?
C16 P2 C15 104.2(4) . . ?
C16 P2 C23 103.7(3) . . ?
C16 P2 Ni1 117.3(2) . . ?
C23 P2 C15 108.0(4) . . ?
C23 P2 Ni1 117.1(3) . . ?
F2 P3 F1 89.3(5) . . ?
F2 P3 F3 90.3(4) . . ?
F2 P3 F6 89.9(4) . . ?
F3 P3 F1 89.5(4) . . ?
F4 P3 F1 179.4(5) . . ?
F4 P3 F2 90.7(6) . . ?
F4 P3 F3 89.9(5) . . ?
F4 P3 F6 90.6(4) . . ?
F5 P3 F1 89.0(4) . . ?
F5 P3 F2 178.2(6) . . ?
F5 P3 F3 89.0(3) . . ?
F5 P3 F4 91.0(5) . . ?
F5 P3 F6 90.9(3) . . ?
F6 P3 F1 90.0(3) . . ?
F6 P3 F3 179.5(4) . . ?
C3 S1 Co1 107.6(3) . . ?
C3 S1 Ni1 103.7(3) . . ?
Co1 S1 Ni1 80.88(7) . . ?
C1 S2 Co1 110.0(3) . . ?
C1 S2 Ni1 104.7(3) . . ?
Ni1 S2 Co1 80.97(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_180226cxx-1_sq
_database_code_depnum_ccdc_archive 'CCDC 1841905'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B F4, C39 H46 Co Ni P2 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C41 H49 B Cl4 Co F4 Ni P2 S2'
_chemical_formula_weight         1014.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9745(5)
_cell_length_b                   13.3310(6)
_cell_length_c                   17.0646(8)
_cell_angle_alpha                78.527(4)
_cell_angle_beta                 79.830(4)
_cell_angle_gamma                69.506(4)
_cell_volume                     2276.23(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.4270
_cell_measurement_theta_min      4.0830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.431
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23062
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.973
_diffrn_reflns_theta_min         4.131
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7735
_reflns_number_total             9066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.061
_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)+(0.1040P)²+8.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2049
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.9611(6) 0.2500(5) 0.7292(4) 0.0311(12) Uani 1 1 d . . . . .
F1 F 0.8970(3) 0.2665(3) 0.80542(19) 0.0415(8) Uani 1 1 d . . . . .
F2 F 0.9058(5) 0.1924(4) 0.6961(2) 0.0698(13) Uani 1 1 d . . . . .
F3 F 1.0924(3) 0.1920(3) 0.7348(2) 0.0514(9) Uani 1 1 d . . . . .
F4 F 0.9513(3) 0.3488(3) 0.6806(2) 0.0489(9) Uani 1 1 d . . . . .
C1 C 0.1235(6) 0.8919(5) 0.7038(4) 0.0465(15) Uani 1 1 d . . . . .
H1A H 0.0627 0.8784 0.6757 0.056 Uiso 1 1 calc R . . . .
H1B H 0.0739 0.9510 0.7339 0.056 Uiso 1 1 calc R . . . .
C2 C 0.2235(8) 0.9278(5) 0.6418(4) 0.0544(18) Uani 1 1 d . . . . .
H2A H 0.2731 0.8690 0.6115 0.065 Uiso 1 1 calc R . . . .
H2B H 0.1772 0.9884 0.6043 0.065 Uiso 1 1 calc R . . . .
C3 C 0.3177(7) 0.9610(5) 0.6768(4) 0.0497(17) Uani 1 1 d . . . . .
H3A H 0.2675 1.0176 0.7089 0.060 Uiso 1 1 calc R . . . .
H3B H 0.3693 0.9917 0.6329 0.060 Uiso 1 1 calc R . . . .
C4 C 0.1789(5) 0.9148(4) 0.9197(3) 0.0267(10) Uani 1 1 d . . . . .
C5 C 0.3028(5) 0.9281(4) 0.9111(3) 0.0280(10) Uani 1 1 d . . . . .
C6 C 0.3970(5) 0.8280(4) 0.9417(3) 0.0278(10) Uani 1 1 d . . . . .
C7 C 0.3270(5) 0.7524(4) 0.9728(3) 0.0252(9) Uani 1 1 d . . . . .
C8 C 0.1940(5) 0.8046(4) 0.9588(3) 0.0246(9) Uani 1 1 d . . . . .
C9 C 0.0873(5) 0.7554(5) 0.9836(3) 0.0331(11) Uani 1 1 d . . . . .
H9A H 0.0149 0.7958 0.9533 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.0587 0.7568 1.0400 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.1196 0.6818 0.9733 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.0547(6) 0.9984(5) 0.8943(3) 0.0416(14) Uani 1 1 d . . . . .
H10A H 0.0746 1.0449 0.8468 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.0115 1.0407 0.9367 0.062 Uiso 1 1 calc GR . . . .
H10C H -0.0018 0.9632 0.8830 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.3346(7) 1.0305(4) 0.8767(4) 0.0431(14) Uani 1 1 d . . . . .
H11A H 0.4162 1.0133 0.8424 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.3415 1.0641 0.9198 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.2663 1.0793 0.8460 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.5384(6) 0.8079(5) 0.9435(4) 0.0447(14) Uani 1 1 d . . . . .
H12A H 0.5850 0.7317 0.9464 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.5497 0.8332 0.9897 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.5719 0.8459 0.8955 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.3831(6) 0.6402(4) 1.0171(3) 0.0364(12) Uani 1 1 d . . . . .
H13A H 0.3308 0.5972 1.0132 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.3829 0.6440 1.0727 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.4712 0.6077 0.9938 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.8806(6) 0.5407(5) 0.8560(4) 0.0424(13) Uani 1 1 d . . . . .
H14 H 0.9222 0.4824 0.8927 0.051 Uiso 1 1 calc R . . . .
C15 C 0.9087(5) 0.6358(6) 0.8449(4) 0.0439(14) Uani 1 1 d . . . . .
H15 H 0.9687 0.6416 0.8746 0.053 Uiso 1 1 calc R . . . .
C16 C 0.8484(6) 0.7224(5) 0.7899(4) 0.0423(14) Uani 1 1 d . . . . .
H16 H 0.8681 0.7863 0.7824 0.051 Uiso 1 1 calc R . . . .
C17 C 0.7584(5) 0.7141(5) 0.7458(4) 0.0353(12) Uani 1 1 d . . . . .
H17 H 0.7188 0.7723 0.7083 0.042 Uiso 1 1 calc R . . . .
C18 C 0.7270(4) 0.6193(4) 0.7572(3) 0.0252(9) Uani 1 1 d . . . . .
C19 C 0.7894(5) 0.5315(4) 0.8122(3) 0.0303(10) Uani 1 1 d . . . . .
H19 H 0.7705 0.4673 0.8198 0.036 Uiso 1 1 calc R . . . .
C20 C 0.7753(6) 0.5816(5) 0.5564(3) 0.0368(12) Uani 1 1 d . . . . .
H20 H 0.8222 0.5157 0.5842 0.044 Uiso 1 1 calc R . . . .
C21 C 0.8174(6) 0.6122(6) 0.4766(4) 0.0430(14) Uani 1 1 d . . . . .
H21 H 0.8915 0.5659 0.4510 0.052 Uiso 1 1 calc R . . . .
C22 C 0.7524(7) 0.7079(6) 0.4358(4) 0.0493(16) Uani 1 1 d . . . . .
H22 H 0.7834 0.7285 0.3829 0.059 Uiso 1 1 calc R . . . .
C23 C 0.6411(9) 0.7748(6) 0.4721(5) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.5958 0.8406 0.4435 0.093 Uiso 1 1 calc R . . . .
C24 C 0.5949(7) 0.7454(5) 0.5512(4) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.5177 0.7906 0.5751 0.075 Uiso 1 1 calc R . . . .
C25 C 0.6637(5) 0.6490(4) 0.5948(3) 0.0264(10) Uani 1 1 d . . . . .
C26 C 0.2209(6) 0.6782(5) 0.4839(3) 0.0375(12) Uani 1 1 d . . . . .
H26 H 0.2547 0.6955 0.4310 0.045 Uiso 1 1 calc R . . . .
C27 C 0.0887(6) 0.6951(6) 0.5028(4) 0.0449(14) Uani 1 1 d . . . . .
H27 H 0.0332 0.7241 0.4627 0.054 Uiso 1 1 calc R . . . .
C28 C 0.0386(6) 0.6688(6) 0.5811(4) 0.0439(14) Uani 1 1 d . . . . .
H28 H -0.0507 0.6804 0.5937 0.053 Uiso 1 1 calc R . . . .
C29 C 0.1207(5) 0.6251(5) 0.6413(3) 0.0349(12) Uani 1 1 d . . . . .
H29 H 0.0861 0.6081 0.6941 0.042 Uiso 1 1 calc R . . . .
C30 C 0.2550(5) 0.6069(4) 0.6227(3) 0.0277(10) Uani 1 1 d . . . . .
C31 C 0.3046(5) 0.6353(4) 0.5440(3) 0.0325(11) Uani 1 1 d . . . . .
H31 H 0.3935 0.6259 0.5313 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2456(5) 0.4025(4) 0.7685(4) 0.0345(11) Uani 1 1 d . . . . .
H32 H 0.2467 0.3931 0.7158 0.041 Uiso 1 1 calc R . . . .
C33 C 0.1998(6) 0.3378(5) 0.8320(4) 0.0431(14) Uani 1 1 d . . . . .
H33 H 0.1687 0.2856 0.8218 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1999(6) 0.3499(4) 0.9097(4) 0.0401(13) Uani 1 1 d . . . . .
H34 H 0.1705 0.3050 0.9520 0.048 Uiso 1 1 calc R . . . .
C35 C 0.2438(5) 0.4289(4) 0.9257(3) 0.0350(11) Uani 1 1 d . . . . .
H35 H 0.2434 0.4371 0.9787 0.042 Uiso 1 1 calc R . . . .
C36 C 0.2885(5) 0.4958(4) 0.8621(3) 0.0279(10) Uani 1 1 d . . . . .
H36 H 0.3169 0.5493 0.8726 0.033 Uiso 1 1 calc R . . . .
C37 C 0.2907(5) 0.4827(4) 0.7837(3) 0.0256(10) Uani 1 1 d . . . . .
C38 C 0.5150(5) 0.4654(4) 0.6639(3) 0.0267(10) Uani 1 1 d . . . . .
H38A H 0.5077 0.3934 0.6741 0.032 Uiso 1 1 calc R . . . .
H38B H 0.5344 0.4848 0.6063 0.032 Uiso 1 1 calc R . . . .
C39 C 0.6233(4) 0.4678(4) 0.7078(3) 0.0251(9) Uani 1 1 d . . . . .
H39A H 0.7087 0.4279 0.6829 0.030 Uiso 1 1 calc R . . . .
H39B H 0.6132 0.4358 0.7638 0.030 Uiso 1 1 calc R . . . .
Co1 Co 0.31435(7) 0.80255(5) 0.85182(4) 0.01842(19) Uani 1 1 d . . . . .
H H 0.401(5) 0.693(4) 0.846(3) 0.012(11) Uiso 1 1 d . . . . .
Ni1 Ni 0.40258(7) 0.69509(6) 0.73384(4) 0.0202(2) Uani 1 1 d . . . . .
P1 P 0.36122(11) 0.56358(9) 0.70178(7) 0.0224(2) Uani 1 1 d . . . . .
P2 P 0.60693(11) 0.61140(9) 0.69988(7) 0.0214(2) Uani 1 1 d . . . . .
S1 S 0.19187(11) 0.77111(10) 0.77507(7) 0.0255(3) Uani 1 1 d . . . . .
S2 S 0.42991(12) 0.85272(9) 0.73957(8) 0.0295(3) Uani 1 1 d . . . . .
C40 C -0.1976(17) 1.0525(11) 0.5970(11) 0.145(7) Uani 1 1 d . . . . .
H40A H -0.1406 1.0591 0.6318 0.174 Uiso 1 1 calc R . . . .
H40B H -0.1967 1.1057 0.5491 0.174 Uiso 1 1 calc R . . . .
Cl1 Cl -0.3475(8) 1.0832(9) 0.6439(7) 0.310(6) Uani 1 1 d . . . . .
Cl2 Cl -0.1349(6) 0.9296(3) 0.5697(3) 0.175(2) Uani 1 1 d . . . . .
C41 C 0.7139(6) 0.1258(5) 0.8479(5) 0.0505(16) Uani 1 1 d . . . . .
H41A H 0.7729 0.1287 0.7986 0.061 Uiso 1 1 calc R . . . .
H41B H 0.7444 0.1506 0.8881 0.061 Uiso 1 1 calc R . . . .
Cl3 Cl 0.55474(18) 0.21352(14) 0.83004(13) 0.0634(5) Uani 1 1 d . . . . .
Cl4 Cl 0.7181(2) -0.00676(17) 0.8806(2) 0.1030(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 F1 1.384(7) . ?
B1 F2 1.379(7) . ?
B1 F3 1.387(7) . ?
B1 F4 1.390(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.520(10) . ?
C1 S1 1.826(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.505(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 S2 1.831(7) . ?
C4 C5 1.410(8) . ?
C4 C8 1.452(7) . ?
C4 C10 1.497(7) . ?
C4 Co1 2.077(4) . ?
C5 C6 1.439(7) . ?
C5 C11 1.508(7) . ?
C5 Co1 2.078(5) . ?
C6 C7 1.441(6) . ?
C6 C12 1.484(8) . ?
C6 Co1 2.050(5) . ?
C7 C8 1.420(7) . ?
C7 C13 1.502(7) . ?
C7 Co1 2.053(5) . ?
C8 C9 1.495(7) . ?
C8 Co1 2.054(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.377(9) . ?
C14 C19 1.399(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(7) . ?
C18 C19 1.396(7) . ?
C18 P2 1.815(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.387(8) . ?
C20 C25 1.385(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.343(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(8) . ?
C25 P2 1.822(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(9) . ?
C26 C31 1.398(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(7) . ?
C30 C31 1.388(7) . ?
C30 P1 1.813(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.383(8) . ?
C32 C37 1.407(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.366(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.396(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(7) . ?
C37 P1 1.822(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.525(7) . ?
C38 P1 1.840(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 P2 1.838(5) . ?
Co1 H 1.45(5) . ?
Co1 Ni1 2.5557(10) . ?
Co1 S1 2.2209(13) . ?
Co1 S2 2.2252(13) . ?
Ni1 H 1.91(5) . ?
Ni1 P1 2.1459(14) . ?
Ni1 P2 2.1578(13) . ?
Ni1 S1 2.2221(13) . ?
Ni1 S2 2.2470(14) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 Cl1 1.646(19) . ?
C40 Cl2 1.666(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 Cl3 1.768(7) . ?
C41 Cl4 1.731(7) . ?

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
F1 B1 F3 109.3(5) . . ?
F1 B1 F4 110.2(5) . . ?
F2 B1 F1 109.2(5) . . ?
F2 B1 F3 109.5(5) . . ?
F2 B1 F4 109.8(5) . . ?
F3 B1 F4 108.8(5) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C2 C1 S1 115.1(4) . . ?
S1 C1 H1A 108.5 . . ?
S1 C1 H1B 108.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.3(5) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C2 C3 S2 115.7(4) . . ?
H3A C3 H3B 107.4 . . ?
S2 C3 H3A 108.4 . . ?
S2 C3 H3B 108.4 . . ?
C5 C4 C8 107.0(4) . . ?
C5 C4 C10 126.7(5) . . ?
C5 C4 Co1 70.2(3) . . ?
C8 C4 C10 126.2(5) . . ?
C8 C4 Co1 68.6(3) . . ?
C10 C4 Co1 126.7(4) . . ?
C4 C5 C6 109.5(4) . . ?
C4 C5 C11 126.5(5) . . ?
C4 C5 Co1 70.1(3) . . ?
C6 C5 C11 124.0(5) . . ?
C6 C5 Co1 68.6(3) . . ?
C11 C5 Co1 128.4(4) . . ?
C5 C6 C7 106.9(4) . . ?
C5 C6 C12 126.5(5) . . ?
C5 C6 Co1 70.6(3) . . ?
C7 C6 C12 126.6(5) . . ?
C7 C6 Co1 69.5(3) . . ?
C12 C6 Co1 126.5(4) . . ?
C6 C7 C13 125.8(5) . . ?
C6 C7 Co1 69.3(3) . . ?
C8 C7 C6 108.2(4) . . ?
C8 C7 C13 125.9(4) . . ?
C8 C7 Co1 69.8(3) . . ?
C13 C7 Co1 129.4(4) . . ?
C4 C8 C9 126.2(5) . . ?
C4 C8 Co1 70.3(3) . . ?
C7 C8 C4 108.4(4) . . ?
C7 C8 C9 125.4(4) . . ?
C7 C8 Co1 69.7(3) . . ?
C9 C8 Co1 127.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C19 120.3(6) . . ?
C19 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 P2 119.6(4) . . ?
C19 C18 P2 121.2(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.7(5) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 H20 120.0 . . ?
C25 C20 H20 120.0 . . ?
C25 C20 C21 120.1(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 P2 121.0(4) . . ?
C24 C25 C20 118.4(5) . . ?
C24 C25 P2 120.5(4) . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C31 120.3(5) . . ?
C31 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 P1 120.7(4) . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 P1 119.6(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C37 119.9(5) . . ?
C37 C32 H32 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 P1 121.0(4) . . ?
C36 C37 C32 119.4(5) . . ?
C36 C37 P1 119.5(4) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.2 . . ?
C39 C38 H38B 110.2 . . ?
C39 C38 P1 107.5(3) . . ?
P1 C38 H38A 110.2 . . ?
P1 C38 H38B 110.2 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C38 C39 P2 106.0(3) . . ?
H39A C39 H39B 108.7 . . ?
P2 C39 H39A 110.5 . . ?
P2 C39 H39B 110.5 . . ?
C4 Co1 C5 39.7(2) . . ?
C4 Co1 H 149.6(19) . . ?
C4 Co1 Ni1 156.42(14) . . ?
C4 Co1 S1 103.16(15) . . ?
C4 Co1 S2 121.88(14) . . ?
C5 Co1 H 136.5(19) . . ?
C5 Co1 Ni1 151.46(14) . . ?
C5 Co1 S1 136.63(15) . . ?
C5 Co1 S2 96.19(14) . . ?
C6 Co1 C4 68.6(2) . . ?
C6 Co1 C5 40.8(2) . . ?
C6 Co1 C7 41.11(18) . . ?
C6 Co1 C8 68.7(2) . . ?
C6 Co1 H 96.3(19) . . ?
C6 Co1 Ni1 134.42(15) . . ?
C6 Co1 S1 167.96(15) . . ?
C6 Co1 S2 103.75(15) . . ?
C7 Co1 C4 68.66(19) . . ?
C7 Co1 C5 68.09(18) . . ?
C7 Co1 C8 40.47(19) . . ?
C7 Co1 H 82.6(19) . . ?
C7 Co1 Ni1 130.06(14) . . ?
C7 Co1 S1 128.45(14) . . ?
C7 Co1 S2 140.90(14) . . ?
C8 Co1 C4 41.14(19) . . ?
C8 Co1 C5 67.69(19) . . ?
C8 Co1 H 109.4(19) . . ?
C8 Co1 Ni1 140.85(13) . . ?
C8 Co1 S1 99.25(14) . . ?
C8 Co1 S2 162.61(14) . . ?
Ni1 Co1 H 47.9(19) . . ?
S1 Co1 H 86.8(18) . . ?
S1 Co1 Ni1 54.91(4) . . ?
S1 Co1 S2 88.03(5) . . ?
S2 Co1 H 86.7(19) . . ?
S2 Co1 Ni1 55.55(4) . . ?
Co1 Ni1 H 34.1(14) . . ?
P1 Ni1 Co1 132.89(5) . . ?
P1 Ni1 H 116.1(14) . . ?
P1 Ni1 P2 87.42(5) . . ?
P1 Ni1 S1 90.51(5) . . ?
P1 Ni1 S2 166.64(6) . . ?
P2 Ni1 Co1 124.82(5) . . ?
P2 Ni1 H 101.0(14) . . ?
P2 Ni1 S1 175.99(6) . . ?
P2 Ni1 S2 95.34(5) . . ?
S1 Ni1 Co1 54.86(4) . . ?
S1 Ni1 H 76.8(14) . . ?
S1 Ni1 S2 87.46(5) . . ?
S2 Ni1 Co1 54.75(4) . . ?
S2 Ni1 H 76.2(14) . . ?
C30 P1 C37 107.2(2) . . ?
C30 P1 C38 106.8(2) . . ?
C30 P1 Ni1 112.79(17) . . ?
C37 P1 C38 103.9(2) . . ?
C37 P1 Ni1 116.02(16) . . ?
C38 P1 Ni1 109.39(16) . . ?
C18 P2 C25 105.3(2) . . ?
C18 P2 C39 107.7(2) . . ?
C18 P2 Ni1 118.38(15) . . ?
C25 P2 C39 104.2(2) . . ?
C25 P2 Ni1 113.91(17) . . ?
C39 P2 Ni1 106.31(15) . . ?
C1 S1 Co1 110.5(2) . . ?
C1 S1 Ni1 109.1(2) . . ?
Co1 S1 Ni1 70.23(4) . . ?
C3 S2 Co1 108.5(2) . . ?
C3 S2 Ni1 108.5(2) . . ?
Co1 S2 Ni1 69.70(4) . . ?
H40A C40 H40B 107.4 . . ?
Cl1 C40 H40A 108.3 . . ?
Cl1 C40 H40B 108.3 . . ?
Cl1 C40 Cl2 115.9(10) . . ?
Cl2 C40 H40A 108.3 . . ?
Cl2 C40 H40B 108.3 . . ?
H41A C41 H41B 107.9 . . ?
Cl3 C41 H41A 109.2 . . ?
Cl3 C41 H41B 109.2 . . ?
Cl4 C41 H41A 109.2 . . ?
Cl4 C41 H41B 109.2 . . ?
Cl4 C41 Cl3 112.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171019cxx-1
_database_code_depnum_ccdc_archive 'CCDC 1841907'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B F4, C39 H45 Co Ni P2 S2, C H2 Cl2'
_chemical_formula_sum            'C40 H47 B Cl2 Co F4 Ni P2 S2'
_chemical_formula_weight         929.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoNiPSCH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9111(2)
_cell_length_b                   20.1158(4)
_cell_length_c                   16.5430(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.543(2)
_cell_angle_gamma                90
_cell_volume                     4237.04(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10353
_cell_measurement_temperature    192.99(10)
_cell_measurement_theta_max      76.9420
_cell_measurement_theta_min      4.0190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29630
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         4.035
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      192.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 178.00   1.00    0.71    --  107.75  57.00 -30.00   79
  2  ω     93.00 178.00   1.00    0.71    --  107.75  57.00   0.00   85
  3  ω     89.00 130.00   1.00    0.71    --  107.75  71.00  49.00   41
  4  ω    150.00 176.00   1.00    0.71    --  107.75  71.00  49.00   26
  5  ω     96.00 166.00   1.00    0.71    --  107.75  37.00 120.00   70
  6  ω     31.00  59.00   1.00    0.10    --   48.45  71.00  49.00   28
  7  ω     72.00  99.00   1.00    0.10    --   48.45  71.00  49.00   27
  8  ω    -68.00  12.00   1.00    0.10    --  -48.45  71.00  49.00   80
  9  ω    -77.00 -25.00   1.00    0.71    --  -86.25  71.00  49.00   52
 10  ω   -117.00 -71.00   1.00    0.10    --  -48.45-125.00  60.00   46
 11  ω   -120.00 -28.00   1.00    0.10    --  -48.45 -71.00 -80.00   92
 12  ω      9.00  69.00   1.00    0.10    --   48.45 -71.00 -80.00   60
 13  ω     41.00  94.00   1.00    0.71    --  107.75 -99.00-180.00   53
 14  ω     36.00 110.00   1.00    0.71    --  107.75 -99.00-120.00   74
 15  ω     46.00 128.00   1.00    0.71    --  107.75 -71.00 -80.00   82
 16  ω   -158.00 -66.00   1.00    0.71    --  -86.25 -71.00 -80.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0659272000
_diffrn_orient_matrix_UB_12      0.0589796000
_diffrn_orient_matrix_UB_13      0.0223746000
_diffrn_orient_matrix_UB_21      -0.0863482000
_diffrn_orient_matrix_UB_22      -0.0166241000
_diffrn_orient_matrix_UB_23      -0.0732143000
_diffrn_orient_matrix_UB_31      -0.0534023000
_diffrn_orient_matrix_UB_32      -0.0458903000
_diffrn_orient_matrix_UB_33      0.0552661000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7034
_reflns_number_total             8423
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.026
_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)+(0.0910P)²+13.6910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C0AA(H0AA,
 H0AB)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
B1 B 0.8456(9) 0.7106(8) 0.5895(6) 0.097(4) Uani 1 1 d . . . . .
F1 F 0.8799(6) 0.7078(4) 0.6664(3) 0.136(3) Uani 1 1 d . . . . .
F2 F 0.8084(6) 0.6483(4) 0.5569(5) 0.146(3) Uani 1 1 d . . . . .
F3 F 0.9025(4) 0.7343(3) 0.5380(3) 0.0880(15) Uani 1 1 d . . . . .
F4 F 0.7449(5) 0.7406(5) 0.5812(4) 0.154(3) Uani 1 1 d . . . . .
C1 C 0.5182(4) 0.6008(3) 1.0344(3) 0.0364(11) Uani 1 1 d . . . . .
H1A H 0.4651 0.6345 1.0179 0.044 Uiso 1 1 calc R . . . .
H1B H 0.4822 0.5603 1.0458 0.044 Uiso 1 1 calc R . . . .
C2 C 0.5871(5) 0.6233(3) 1.1126(3) 0.0418(12) Uani 1 1 d . . . . .
H2A H 0.5450 0.6251 1.1560 0.050 Uiso 1 1 calc R . . . .
H2B H 0.6418 0.5905 1.1280 0.050 Uiso 1 1 calc R . . . .
C3 C 0.6374(4) 0.6900(3) 1.1062(3) 0.0379(11) Uani 1 1 d . . . . .
H3A H 0.6727 0.7027 1.1603 0.045 Uiso 1 1 calc R . . . .
H3B H 0.5823 0.7223 1.0893 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5641(4) 0.7437(2) 0.7246(3) 0.0277(9) Uani 1 1 d . . . . .
H4A H 0.5548 0.7295 0.6679 0.033 Uiso 1 1 calc R . . . .
H4B H 0.5147 0.7793 0.7291 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6762(4) 0.7687(2) 0.7517(3) 0.0284(9) Uani 1 1 d . . . . .
H5A H 0.6857 0.8114 0.7268 0.034 Uiso 1 1 calc R . . . .
H5B H 0.7262 0.7375 0.7353 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5642(3) 0.5986(2) 0.7355(3) 0.0247(9) Uani 1 1 d . . . . .
C7 C 0.5142(4) 0.5389(2) 0.7482(3) 0.0300(10) Uani 1 1 d . . . . .
H7 H 0.4670 0.5374 0.7850 0.036 Uiso 1 1 calc R . . . .
C8 C 0.5341(4) 0.4819(3) 0.7065(3) 0.0390(12) Uani 1 1 d . . . . .
H8 H 0.5003 0.4424 0.7153 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6040(4) 0.4836(3) 0.6520(3) 0.0409(12) Uani 1 1 d . . . . .
H9 H 0.6163 0.4454 0.6234 0.049 Uiso 1 1 calc R . . . .
C10 C 0.6558(4) 0.5421(3) 0.6398(3) 0.0357(11) Uani 1 1 d . . . . .
H10 H 0.7034 0.5431 0.6033 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6367(4) 0.5994(2) 0.6822(3) 0.0289(9) Uani 1 1 d . . . . .
H11 H 0.6726 0.6384 0.6748 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2507(4) 0.7078(3) 0.8512(4) 0.0433(13) Uani 1 1 d . . . . .
H12 H 0.2240 0.7257 0.8954 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1824(4) 0.6865(3) 0.7828(4) 0.0460(14) Uani 1 1 d . . . . .
H13 H 0.1103 0.6906 0.7808 0.055 Uiso 1 1 calc R . . . .
C14 C 0.2214(4) 0.6590(3) 0.7177(4) 0.0475(14) Uani 1 1 d . . . . .
H14 H 0.1754 0.6442 0.6719 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3286(4) 0.6534(3) 0.7202(3) 0.0397(12) Uani 1 1 d . . . . .
H15 H 0.3542 0.6349 0.6759 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3984(4) 0.6751(2) 0.7877(3) 0.0281(9) Uani 1 1 d . . . . .
C17 C 0.3588(4) 0.7030(3) 0.8546(3) 0.0349(11) Uani 1 1 d . . . . .
H17 H 0.4044 0.7179 0.9004 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8324(3) 0.7998(2) 0.8954(3) 0.0264(9) Uani 1 1 d . . . . .
C19 C 0.8608(4) 0.8273(2) 0.9736(3) 0.0343(11) Uani 1 1 d . . . . .
H19 H 0.8098 0.8344 1.0063 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9634(4) 0.8441(3) 1.0026(4) 0.0464(14) Uani 1 1 d . . . . .
H20 H 0.9813 0.8625 1.0546 0.056 Uiso 1 1 calc R . . . .
C21 C 1.0396(4) 0.8336(3) 0.9549(5) 0.0532(16) Uani 1 1 d . . . . .
H21 H 1.1093 0.8435 0.9755 0.064 Uiso 1 1 calc R . . . .
C22 C 1.0126(4) 0.8083(3) 0.8761(4) 0.0497(15) Uani 1 1 d . . . . .
H22 H 1.0639 0.8028 0.8433 0.060 Uiso 1 1 calc R . . . .
C23 C 0.9085(4) 0.7913(3) 0.8463(3) 0.0360(11) Uani 1 1 d . . . . .
H23 H 0.8902 0.7743 0.7936 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5830(4) 0.9658(2) 0.8532(3) 0.0379(11) Uani 1 1 d . . . . .
H24 H 0.5941 1.0051 0.8263 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5103(4) 0.9640(3) 0.9046(4) 0.0447(13) Uani 1 1 d . . . . .
H25 H 0.4713 1.0018 0.9119 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4948(4) 0.9058(3) 0.9458(4) 0.0478(14) Uani 1 1 d . . . . .
H26 H 0.4467 0.9049 0.9818 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5508(4) 0.8488(3) 0.9335(3) 0.0334(10) Uani 1 1 d . . . . .
H27 H 0.5396 0.8097 0.9608 0.040 Uiso 1 1 calc R . . . .
C28 C 0.6229(3) 0.8504(2) 0.8807(3) 0.0223(8) Uani 1 1 d . . . . .
C29 C 0.6399(4) 0.9101(2) 0.8412(3) 0.0306(10) Uani 1 1 d . . . . .
H29 H 0.6899 0.9119 0.8067 0.037 Uiso 1 1 calc R . . . .
C30 C 0.8306(4) 0.5025(2) 1.0246(3) 0.0309(10) Uani 1 1 d . . . . .
C31 C 0.8946(4) 0.5540(2) 1.0617(3) 0.0314(10) Uani 1 1 d . . . . .
C32 C 0.9209(4) 0.5966(2) 0.9990(3) 0.0297(10) Uani 1 1 d . . . . .
C33 C 0.8762(4) 0.5695(2) 0.9220(3) 0.0303(10) Uani 1 1 d . . . . .
C34 C 0.8169(4) 0.5131(2) 0.9370(3) 0.0304(10) Uani 1 1 d . . . . .
C35 C 0.7848(5) 0.4470(3) 1.0669(4) 0.0508(15) Uani 1 1 d . . . . .
H35A H 0.8312 0.4093 1.0710 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.7178 0.4348 1.0360 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.7760 0.4609 1.1208 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.9314(5) 0.5638(3) 1.1525(3) 0.0466(14) Uani 1 1 d . . . . .
H36A H 0.8986 0.5314 1.1825 0.070 Uiso 1 1 calc GR . . . .
H36B H 0.9127 0.6076 1.1680 0.070 Uiso 1 1 calc GR . . . .
H36C H 1.0063 0.5585 1.1646 0.070 Uiso 1 1 calc GR . . . .
C37 C 0.9925(4) 0.6560(3) 1.0135(4) 0.0436(13) Uani 1 1 d . . . . .
H37A H 0.9717 0.6834 1.0555 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.9879 0.6812 0.9637 0.065 Uiso 1 1 calc GR . . . .
H37C H 1.0635 0.6413 1.0304 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.8898(5) 0.5971(3) 0.8396(3) 0.0435(13) Uani 1 1 d . . . . .
H38A H 0.9039 0.6439 0.8445 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.8267 0.5899 0.8010 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.9474 0.5751 0.8209 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.7573(4) 0.4681(3) 0.8740(4) 0.0428(13) Uani 1 1 d . . . . .
H39A H 0.8022 0.4326 0.8624 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.7336 0.4928 0.8248 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.6978 0.4501 0.8944 0.064 Uiso 1 1 calc GR . . . .
Co1 Co 0.75993(5) 0.59406(4) 0.99267(4) 0.02313(18) Uani 1 1 d . . . . .
Ni1 Ni 0.63611(5) 0.68536(3) 0.91037(4) 0.01962(18) Uani 1 1 d . . . . .
P1 P 0.69590(8) 0.77630(5) 0.86317(6) 0.0207(2) Uani 1 1 d . . . . .
P2 P 0.53890(8) 0.67324(5) 0.79047(6) 0.0216(2) Uani 1 1 d . . . . .
S1 S 0.73275(8) 0.69573(5) 1.03524(6) 0.0251(2) Uani 1 1 d . . . . .
S2 S 0.58895(8) 0.58497(5) 0.94831(6) 0.0250(2) Uani 1 1 d . . . . .
Cl1 Cl 0.75167(18) 0.97299(13) 1.05792(14) 0.0878(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7604(2) 1.0657(3) 1.19126(19) 0.180(2) Uani 1 1 d . . . . .
C0AA C 0.7852(6) 1.0461(6) 1.0928(5) 0.088(3) Uani 1 1 d . . . . .
H0AA H 0.7492 1.0785 1.0547 0.105 Uiso 1 1 calc R . . . .
H0AB H 0.8599 1.0514 1.0928 0.105 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 F1 1.276(11) . ?
B1 F2 1.417(14) . ?
B1 F3 1.304(10) . ?
B1 F4 1.420(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.512(8) . ?
C1 S2 1.844(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.502(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 S1 1.839(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.527(6) . ?
C4 P2 1.849(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 P1 1.826(4) . ?
C6 C7 1.396(6) . ?
C6 C11 1.389(7) . ?
C6 P2 1.813(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.382(9) . ?
C12 C17 1.392(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(7) . ?
C16 C17 1.409(7) . ?
C16 P2 1.807(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(7) . ?
C18 C23 1.385(7) . ?
C18 P1 1.818(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.367(8) . ?
C24 C29 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.388(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(6) . ?
C28 C29 1.401(6) . ?
C28 P1 1.813(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(7) . ?
C30 C34 1.446(7) . ?
C30 C35 1.491(7) . ?
C30 Co1 2.084(4) . ?
C31 C32 1.430(7) . ?
C31 C36 1.511(7) . ?
C31 Co1 2.078(4) . ?
C32 C33 1.417(7) . ?
C32 C37 1.505(7) . ?
C32 Co1 2.064(5) . ?
C33 C34 1.414(7) . ?
C33 C38 1.508(7) . ?
C33 Co1 2.109(5) . ?
C34 C39 1.494(7) . ?
C34 Co1 2.065(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Co1 Ni1 2.6572(10) . ?
Co1 S1 2.2099(12) . ?
Co1 S2 2.2154(13) . ?
Ni1 P1 2.1799(12) . ?
Ni1 P2 2.1779(12) . ?
Ni1 S1 2.2389(12) . ?
Ni1 S2 2.2293(12) . ?
Cl1 C0AA 1.613(11) . ?
Cl2 C0AA 1.757(10) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?

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
F1 B1 F2 112.4(12) . . ?
F1 B1 F3 121.8(9) . . ?
F1 B1 F4 106.1(8) . . ?
F2 B1 F4 95.3(8) . . ?
F3 B1 F2 105.5(8) . . ?
F3 B1 F4 112.7(12) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C2 C1 S2 114.5(4) . . ?
S2 C1 H1A 108.6 . . ?
S2 C1 H1B 108.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.1(4) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 S1 116.4(4) . . ?
H3A C3 H3B 107.3 . . ?
S1 C3 H3A 108.2 . . ?
S1 C3 H3B 108.2 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C5 C4 P2 109.3(3) . . ?
P2 C4 H4A 109.8 . . ?
P2 C4 H4B 109.8 . . ?
C4 C5 H5A 110.4 . . ?
C4 C5 H5B 110.4 . . ?
C4 C5 P1 106.8(3) . . ?
H5A C5 H5B 108.6 . . ?
P1 C5 H5A 110.4 . . ?
P1 C5 H5B 110.4 . . ?
C7 C6 P2 120.8(4) . . ?
C11 C6 C7 118.9(4) . . ?
C11 C6 P2 120.3(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 120.3(5) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C17 120.7(5) . . ?
C17 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 P2 122.0(4) . . ?
C17 C16 P2 118.8(4) . . ?
C12 C17 C16 119.3(5) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 P1 117.9(4) . . ?
C23 C18 C19 119.3(4) . . ?
C23 C18 P1 122.9(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.8(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C29 120.5(5) . . ?
C29 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 P1 120.4(3) . . ?
C29 C28 P1 120.2(3) . . ?
C24 C29 C28 120.2(5) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C34 107.2(4) . . ?
C31 C30 C35 126.8(5) . . ?
C31 C30 Co1 70.1(3) . . ?
C34 C30 C35 126.0(5) . . ?
C34 C30 Co1 68.9(2) . . ?
C35 C30 Co1 126.2(4) . . ?
C30 C31 C32 108.6(4) . . ?
C30 C31 C36 126.6(5) . . ?
C30 C31 Co1 70.5(3) . . ?
C32 C31 C36 124.8(5) . . ?
C32 C31 Co1 69.3(3) . . ?
C36 C31 Co1 126.3(4) . . ?
C31 C32 C37 125.0(5) . . ?
C31 C32 Co1 70.3(3) . . ?
C33 C32 C31 108.1(4) . . ?
C33 C32 C37 126.6(5) . . ?
C33 C32 Co1 71.8(3) . . ?
C37 C32 Co1 127.9(3) . . ?
C32 C33 C38 125.4(5) . . ?
C32 C33 Co1 68.5(3) . . ?
C34 C33 C32 107.6(4) . . ?
C34 C33 C38 127.0(5) . . ?
C34 C33 Co1 68.5(3) . . ?
C38 C33 Co1 128.0(3) . . ?
C30 C34 C39 125.0(5) . . ?
C30 C34 Co1 70.3(3) . . ?
C33 C34 C30 108.3(4) . . ?
C33 C34 C39 126.5(5) . . ?
C33 C34 Co1 71.9(3) . . ?
C39 C34 Co1 127.5(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 Co1 C33 67.16(19) . . ?
C30 Co1 Ni1 160.32(14) . . ?
C30 Co1 S1 145.38(14) . . ?
C30 Co1 S2 112.42(14) . . ?
C31 Co1 C30 39.35(19) . . ?
C31 Co1 C33 66.81(18) . . ?
C31 Co1 Ni1 157.98(15) . . ?
C31 Co1 S1 110.26(15) . . ?
C31 Co1 S2 147.89(15) . . ?
C32 Co1 C30 67.32(19) . . ?
C32 Co1 C31 40.38(19) . . ?
C32 Co1 C33 39.69(19) . . ?
C32 Co1 Ni1 121.59(14) . . ?
C32 Co1 S1 99.93(14) . . ?
C32 Co1 S2 163.42(14) . . ?
C33 Co1 Ni1 107.50(13) . . ?
C33 Co1 S1 123.95(14) . . ?
C33 Co1 S2 123.98(14) . . ?
C34 Co1 C30 40.79(19) . . ?
C34 Co1 C31 67.16(19) . . ?
C34 Co1 C32 67.20(19) . . ?
C34 Co1 C33 39.60(19) . . ?
C34 Co1 Ni1 123.03(14) . . ?
C34 Co1 S1 163.53(15) . . ?
C34 Co1 S2 101.30(14) . . ?
S1 Co1 Ni1 53.83(3) . . ?
S1 Co1 S2 88.85(5) . . ?
S2 Co1 Ni1 53.53(3) . . ?
P1 Ni1 Co1 123.02(4) . . ?
P1 Ni1 S1 94.36(5) . . ?
P1 Ni1 S2 172.10(5) . . ?
P2 Ni1 Co1 126.60(4) . . ?
P2 Ni1 P1 87.28(5) . . ?
P2 Ni1 S1 178.26(5) . . ?
P2 Ni1 S2 90.68(5) . . ?
S1 Ni1 Co1 52.82(3) . . ?
S2 Ni1 Co1 53.04(3) . . ?
S2 Ni1 S1 87.77(4) . . ?
C5 P1 Ni1 107.05(15) . . ?
C18 P1 C5 106.5(2) . . ?
C18 P1 Ni1 119.80(14) . . ?
C28 P1 C5 104.0(2) . . ?
C28 P1 C18 104.1(2) . . ?
C28 P1 Ni1 114.09(15) . . ?
C4 P2 Ni1 108.63(14) . . ?
C6 P2 C4 106.0(2) . . ?
C6 P2 Ni1 115.14(14) . . ?
C16 P2 C4 104.1(2) . . ?
C16 P2 C6 105.5(2) . . ?
C16 P2 Ni1 116.42(16) . . ?
C3 S1 Co1 107.66(17) . . ?
C3 S1 Ni1 104.66(18) . . ?
Co1 S1 Ni1 73.35(4) . . ?
C1 S2 Co1 108.91(18) . . ?
C1 S2 Ni1 104.78(17) . . ?
Co1 S2 Ni1 73.43(4) . . ?
Cl1 C0AA Cl2 117.2(6) . . ?
Cl1 C0AA H0AA 108.0 . . ?
Cl1 C0AA H0AB 108.0 . . ?
Cl2 C0AA H0AA 108.0 . . ?
Cl2 C0AA H0AB 108.0 . . ?
H0AA C0AA H0AB 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.610
_oxdiff_exptl_absorpt_empirical_full_min 0.774
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2286
_database_code_depnum_ccdc_archive 'CCDC 1841906'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Co Ni P2 S2'
_chemical_formula_weight         757.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.47350(19)
_cell_length_b                   15.4030(2)
_cell_length_c                   19.4262(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.4521(17)
_cell_angle_gamma                90
_cell_volume                     3579.54(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6568
_cell_measurement_theta_min      3.7190
_cell_measurement_theta_max      70.7200

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13897
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.723
_diffrn_reflns_theta_max         70.877
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6782
_reflns_number_gt                6112
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+2.7560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6782
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.9997(2) 0.10975(17) 0.15839(13) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.9384(2) 0.03376(17) 0.12622(13) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.9006(2) 0.04718(16) 0.05071(13) 0.0165(5) Uani 1 1 d . . . . .
C4 C 0.9397(2) 0.13123(17) 0.03618(13) 0.0169(5) Uani 1 1 d . . . . .
C5 C 1.0018(2) 0.16902(17) 0.10239(13) 0.0166(5) Uani 1 1 d . . . . .
C6 C 1.0579(2) 0.1197(2) 0.23693(14) 0.0247(6) Uani 1 1 d . . . . .
H6A H 1.0763 0.1797 0.2475 0.037 Uiso 1 1 calc R U . . .
H6B H 1.1252 0.0857 0.2492 0.037 Uiso 1 1 calc R U . . .
H6C H 1.0095 0.1001 0.2644 0.037 Uiso 1 1 calc R U . . .
C7 C 0.9180(2) -0.04507(17) 0.16591(14) 0.0214(6) Uani 1 1 d . . . . .
H7A H 0.9143 -0.0285 0.2128 0.032 Uiso 1 1 calc R U . . .
H7B H 0.9780 -0.0857 0.1704 0.032 Uiso 1 1 calc R U . . .
H7C H 0.8487 -0.0716 0.1400 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8342(2) -0.01483(18) -0.00431(14) 0.0223(6) Uani 1 1 d . . . . .
H8A H 0.7902 -0.0514 0.0171 0.033 Uiso 1 1 calc R U . . .
H8B H 0.8840 -0.0500 -0.0221 0.033 Uiso 1 1 calc R U . . .
H8C H 0.7857 0.0171 -0.0433 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9227(2) 0.16772(19) -0.03790(14) 0.0227(6) Uani 1 1 d . . . . .
H9A H 0.8442 0.1753 -0.0605 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9532 0.1284 -0.0658 0.034 Uiso 1 1 calc R U . . .
H9C H 0.9598 0.2228 -0.0347 0.034 Uiso 1 1 calc R U . . .
C10 C 1.0638(2) 0.25328(18) 0.11167(16) 0.0249(6) Uani 1 1 d . . . . .
H10A H 1.0239 0.2938 0.0761 0.037 Uiso 1 1 calc R U . . .
H10B H 1.1371 0.2440 0.1063 0.037 Uiso 1 1 calc R U . . .
H10C H 1.0701 0.2761 0.1586 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6419(2) 0.05978(16) 0.16195(13) 0.0177(5) Uani 1 1 d . . . . .
H11A H 0.6730 0.0054 0.1513 0.021 Uiso 1 1 calc R U . . .
H11B H 0.6121 0.0495 0.2022 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5460(2) 0.08482(17) 0.09763(13) 0.0167(5) Uani 1 1 d . . . . .
H12A H 0.5172 0.1406 0.1072 0.020 Uiso 1 1 calc R U . . .
H12B H 0.4866 0.0426 0.0925 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5750(2) 0.09071(17) 0.02673(13) 0.0168(5) Uani 1 1 d . . . . .
H13A H 0.5068 0.1029 -0.0109 0.020 Uiso 1 1 calc R U . . .
H13B H 0.6015 0.0342 0.0167 0.020 Uiso 1 1 calc R U . . .
C14 C 0.5776(2) 0.44020(16) 0.11407(13) 0.0147(5) Uani 1 1 d . . . . .
H14A H 0.5704 0.4626 0.0663 0.018 Uiso 1 1 calc R U . . .
H14B H 0.5243 0.4701 0.1335 0.018 Uiso 1 1 calc R U . . .
C15 C 0.6966(2) 0.45497(16) 0.16226(13) 0.0151(5) Uani 1 1 d . . . . .
H15A H 0.6995 0.4449 0.2120 0.018 Uiso 1 1 calc R U . . .
H15B H 0.7194 0.5144 0.1576 0.018 Uiso 1 1 calc R U . . .
C16 C 0.4736(2) 0.30639(16) 0.17723(12) 0.0137(5) Uani 1 1 d . . . . .
C17 C 0.5102(2) 0.24374(17) 0.23037(13) 0.0171(5) Uani 1 1 d . . . . .
H17 H 0.5744 0.2119 0.2326 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4508(2) 0.22855(18) 0.28033(14) 0.0213(6) Uani 1 1 d . . . . .
H18 H 0.4755 0.1865 0.3156 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3552(2) 0.27588(19) 0.27741(14) 0.0235(6) Uani 1 1 d . . . . .
H19 H 0.3149 0.2651 0.3102 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3198(2) 0.33954(19) 0.22524(14) 0.0227(6) Uani 1 1 d . . . . .
H20 H 0.2565 0.3723 0.2237 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3783(2) 0.35455(18) 0.17539(14) 0.0192(5) Uani 1 1 d . . . . .
H21 H 0.3537 0.3971 0.1405 0.023 Uiso 1 1 calc R U . . .
C22 C 0.3429(2) 0.26023(16) 0.01879(13) 0.0169(5) Uani 1 1 d . . . . .
H22 H 0.3270 0.2400 0.0599 0.020 Uiso 1 1 calc R U . . .
C23 C 0.2686(2) 0.24377(17) -0.04827(14) 0.0219(6) Uani 1 1 d . . . . .
H23 H 0.2032 0.2129 -0.0516 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2913(2) 0.27299(18) -0.11008(14) 0.0235(6) Uani 1 1 d . . . . .
H24 H 0.2415 0.2619 -0.1548 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3890(2) 0.31895(18) -0.10477(14) 0.0217(6) Uani 1 1 d . . . . .
H25 H 0.4044 0.3389 -0.1462 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4637(2) 0.33534(17) -0.03833(13) 0.0175(5) Uani 1 1 d . . . . .
H26 H 0.5295 0.3654 -0.0355 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4411(2) 0.30693(16) 0.02487(12) 0.0139(5) Uani 1 1 d . . . . .
C28 C 0.8217(2) 0.38083(18) -0.00139(14) 0.0211(6) Uani 1 1 d . . . . .
H28 H 0.8145 0.3210 0.0016 0.025 Uiso 1 1 calc R U . . .
C29 C 0.8140(2) 0.43299(16) 0.05559(13) 0.0146(5) Uani 1 1 d . . . . .
C30 C 0.8214(2) 0.52296(18) 0.04883(14) 0.0207(5) Uani 1 1 d . . . . .
H30 H 0.8137 0.5591 0.0855 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8403(2) 0.55872(19) -0.01246(16) 0.0271(6) Uani 1 1 d . . . . .
H31 H 0.8464 0.6186 -0.0162 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8501(2) 0.5058(2) -0.06784(16) 0.0292(7) Uani 1 1 d . . . . .
H32 H 0.8636 0.5300 -0.1084 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8399(3) 0.4171(2) -0.06281(15) 0.0293(7) Uani 1 1 d . . . . .
H33 H 0.8452 0.3815 -0.1004 0.035 Uiso 1 1 calc R U . . .
C34 C 0.9979(2) 0.46358(17) 0.20638(14) 0.0186(5) Uani 1 1 d . . . . .
H34 H 0.9855 0.5018 0.1678 0.022 Uiso 1 1 calc R U . . .
C35 C 0.9213(2) 0.39675(16) 0.20586(13) 0.0147(5) Uani 1 1 d . . . . .
C36 C 0.9420(2) 0.34076(18) 0.26472(14) 0.0224(6) Uani 1 1 d . . . . .
H36 H 0.8920 0.2961 0.2650 0.027 Uiso 1 1 calc R U . . .
C37 C 1.0361(3) 0.3509(2) 0.32269(15) 0.0278(6) Uani 1 1 d . . . . .
H37 H 1.0487 0.3134 0.3617 0.033 Uiso 1 1 calc R U . . .
C38 C 1.1112(2) 0.4168(2) 0.32256(15) 0.0274(6) Uani 1 1 d . . . . .
H38 H 1.1743 0.4235 0.3615 0.033 Uiso 1 1 calc R U . . .
C39 C 1.0927(2) 0.47264(19) 0.26479(15) 0.0254(6) Uani 1 1 d . . . . .
H39 H 1.1438 0.5166 0.2648 0.030 Uiso 1 1 calc R U . . .
Co1 Co 0.83576(3) 0.14143(3) 0.10245(2) 0.01115(10) Uani 1 1 d . . . . .
Ni1 Ni 0.70596(3) 0.25637(3) 0.11759(2) 0.01029(10) Uani 1 1 d . . . . .
P1 P 0.79129(5) 0.37883(4) 0.13455(3) 0.01121(13) Uani 1 1 d . . . . .
P2 P 0.55003(5) 0.32207(4) 0.11007(3) 0.01143(13) Uani 1 1 d . . . . .
S1 S 0.75610(5) 0.13897(4) 0.18972(3) 0.01273(13) Uani 1 1 d . . . . .
S2 S 0.67971(5) 0.17192(4) 0.02119(3) 0.01195(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C5 1.426(4) . ?
C1 C2 1.441(4) . ?
C1 C6 1.500(4) . ?
C1 Co1 2.084(3) . ?
C2 C3 1.423(3) . ?
C2 C7 1.498(3) . ?
C2 Co1 2.066(2) . ?
C3 C4 1.440(4) . ?
C3 C8 1.496(4) . ?
C3 Co1 2.057(2) . ?
C4 C5 1.424(4) . ?
C4 C9 1.503(3) . ?
C4 Co1 2.076(2) . ?
C5 C10 1.495(4) . ?
C5 Co1 2.115(2) . ?
C11 C12 1.515(4) . ?
C11 S1 1.836(3) . ?
C12 C13 1.523(3) . ?
C13 S2 1.833(2) . ?
C14 C15 1.530(3) . ?
C14 P2 1.849(2) . ?
C15 P1 1.850(2) . ?
C16 C17 1.392(4) . ?
C16 C21 1.393(3) . ?
C16 P2 1.837(2) . ?
C17 C18 1.397(3) . ?
C18 C19 1.385(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.387(4) . ?
C22 C23 1.392(4) . ?
C22 C27 1.396(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.385(4) . ?
C26 C27 1.405(3) . ?
C27 P2 1.835(2) . ?
C28 C29 1.393(4) . ?
C28 C33 1.393(4) . ?
C29 C30 1.398(4) . ?
C29 P1 1.837(2) . ?
C30 C31 1.391(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.378(4) . ?
C34 C39 1.395(4) . ?
C34 C35 1.403(4) . ?
C35 C36 1.396(4) . ?
C35 P1 1.831(3) . ?
C36 C37 1.387(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.381(4) . ?
Co1 S2 2.1820(7) . ?
Co1 S1 2.1947(6) . ?
Co1 Ni1 2.4722(5) . ?
Ni1 P1 2.1450(7) . ?
Ni1 P2 2.1605(7) . ?
Ni1 S2 2.2268(7) . ?
Ni1 S1 2.2645(7) . ?

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
C5 C1 C2 108.1(2) . . ?
C5 C1 C6 127.0(2) . . ?
C2 C1 C6 124.7(2) . . ?
C5 C1 Co1 71.30(14) . . ?
C2 C1 Co1 69.00(14) . . ?
C6 C1 Co1 128.82(18) . . ?
C3 C2 C1 108.0(2) . . ?
C3 C2 C7 126.4(2) . . ?
C1 C2 C7 125.6(2) . . ?
C3 C2 Co1 69.48(14) . . ?
C1 C2 Co1 70.37(14) . . ?
C7 C2 Co1 125.53(17) . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 C8 126.8(2) . . ?
C4 C3 C8 125.7(2) . . ?
C2 C3 Co1 70.13(14) . . ?
C4 C3 Co1 70.32(14) . . ?
C8 C3 Co1 125.79(18) . . ?
C5 C4 C3 108.6(2) . . ?
C5 C4 C9 127.2(2) . . ?
C3 C4 C9 124.1(2) . . ?
C5 C4 Co1 71.60(13) . . ?
C3 C4 Co1 68.91(13) . . ?
C9 C4 Co1 128.44(18) . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 C10 126.4(2) . . ?
C1 C5 C10 125.7(2) . . ?
C4 C5 Co1 68.67(14) . . ?
C1 C5 Co1 69.00(14) . . ?
C10 C5 Co1 130.34(18) . . ?
C12 C11 S1 116.04(17) . . ?
C11 C12 C13 115.3(2) . . ?
C12 C13 S2 116.72(17) . . ?
C15 C14 P2 107.97(17) . . ?
C14 C15 P1 108.43(16) . . ?
C17 C16 C21 119.1(2) . . ?
C17 C16 P2 119.41(18) . . ?
C21 C16 P2 121.51(19) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C17 120.2(3) . . ?
C18 C19 C20 119.6(2) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C16 120.5(3) . . ?
C23 C22 C27 120.6(2) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 119.5(2) . . ?
C26 C25 C24 120.5(2) . . ?
C25 C26 C27 120.6(2) . . ?
C22 C27 C26 118.4(2) . . ?
C22 C27 P2 123.33(18) . . ?
C26 C27 P2 117.90(19) . . ?
C29 C28 C33 120.9(3) . . ?
C28 C29 C30 118.4(2) . . ?
C28 C29 P1 117.59(19) . . ?
C30 C29 P1 123.96(19) . . ?
C31 C30 C29 120.3(3) . . ?
C32 C31 C30 120.4(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C28 119.9(3) . . ?
C39 C34 C35 119.9(3) . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 P1 116.43(19) . . ?
C34 C35 P1 124.86(19) . . ?
C37 C36 C35 120.9(3) . . ?
C38 C37 C36 120.0(3) . . ?
C39 C38 C37 120.1(3) . . ?
C38 C39 C34 120.5(3) . . ?
C3 Co1 C2 40.38(9) . . ?
C3 Co1 C4 40.76(10) . . ?
C2 Co1 C4 67.76(10) . . ?
C3 Co1 C1 68.04(10) . . ?
C2 Co1 C1 40.62(10) . . ?
C4 Co1 C1 67.20(10) . . ?
C3 Co1 C5 67.73(10) . . ?
C2 Co1 C5 67.45(10) . . ?
C4 Co1 C5 39.73(10) . . ?
C1 Co1 C5 39.70(10) . . ?
C3 Co1 S2 101.07(7) . . ?
C2 Co1 S2 134.74(7) . . ?
C4 Co1 S2 98.84(7) . . ?
C1 Co1 S2 166.00(7) . . ?
C5 Co1 S2 129.02(7) . . ?
C3 Co1 S1 133.77(7) . . ?
C2 Co1 S1 101.59(7) . . ?
C4 Co1 S1 167.61(7) . . ?
C1 Co1 S1 100.68(7) . . ?
C5 Co1 S1 131.43(7) . . ?
S2 Co1 S1 93.22(2) . . ?
C3 Co1 Ni1 157.63(7) . . ?
C2 Co1 Ni1 159.00(7) . . ?
C4 Co1 Ni1 132.31(7) . . ?
C1 Co1 Ni1 133.22(7) . . ?
C5 Co1 Ni1 122.05(7) . . ?
S2 Co1 Ni1 56.756(19) . . ?
S1 Co1 Ni1 57.686(19) . . ?
P1 Ni1 P2 89.80(3) . . ?
P1 Ni1 S2 126.25(3) . . ?
P2 Ni1 S2 107.56(3) . . ?
P1 Ni1 S1 124.69(3) . . ?
P2 Ni1 S1 120.10(3) . . ?
S2 Ni1 S1 90.17(2) . . ?
P1 Ni1 Co1 109.56(2) . . ?
P2 Ni1 Co1 159.20(3) . . ?
S2 Ni1 Co1 55.038(19) . . ?
S1 Ni1 Co1 54.995(18) . . ?
C35 P1 C29 104.49(11) . . ?
C35 P1 C15 100.73(11) . . ?
C29 P1 C15 102.56(11) . . ?
C35 P1 Ni1 122.92(8) . . ?
C29 P1 Ni1 117.27(8) . . ?
C15 P1 Ni1 105.79(8) . . ?
C27 P2 C16 102.91(11) . . ?
C27 P2 C14 104.15(11) . . ?
C16 P2 C14 103.15(11) . . ?
C27 P2 Ni1 115.08(8) . . ?
C16 P2 Ni1 121.92(8) . . ?
C14 P2 Ni1 107.74(8) . . ?
C11 S1 Co1 105.52(8) . . ?
C11 S1 Ni1 107.06(8) . . ?
Co1 S1 Ni1 67.32(2) . . ?
C13 S2 Co1 108.36(9) . . ?
C13 S2 Ni1 106.66(8) . . ?
Co1 S2 Ni1 68.21(2) . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_171209cxx-1
_database_code_depnum_ccdc_archive 'CCDC 1841908'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(B F4), C41 H48 Co N Ni P2 S2, 4(C2 H3 N)'
_chemical_formula_sum            'C49 H60 B2 Co F8 N5 Ni P2 S2'
_chemical_formula_weight         1136.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoNiPSCN
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   21.9622(9)
_cell_length_b                   11.6996(4)
_cell_length_c                   20.9046(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5371.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9637
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      30.4020
_cell_measurement_theta_min      3.4420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       solid
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27156
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  52.00   1.00   32.00    --    5.65  11.00  15.00   46
  2  ω    -15.00  26.00   1.00   32.00    --   -4.48 -99.00-180.00   41
  3  ω     29.00  54.00   1.00   32.00    --    5.65-162.00 -78.00   25
  4  ω    -74.00  -1.00   1.00   32.00    --   -4.48 -37.00 120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292849000
_diffrn_orient_matrix_UB_12      0.0255447000
_diffrn_orient_matrix_UB_13      0.0016256000
_diffrn_orient_matrix_UB_21      0.0136453000
_diffrn_orient_matrix_UB_22      -0.0542544000
_diffrn_orient_matrix_UB_23      -0.0047340000
_diffrn_orient_matrix_UB_31      -0.0005505000
_diffrn_orient_matrix_UB_32      0.0088843000
_diffrn_orient_matrix_UB_33      -0.0335411000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.856
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                8027
_reflns_number_total             8897
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 3338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8897
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.9290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {HI,HJ,HK} of C49, All C(H,H) groups
 At 1.5 times of:
  {H5A,H5B,H5C} of C5, {H39A,H39B,H39C} of C39, {H40A,H40B,H40C} of C40,
  {H37A,H37B,H37C} of C37, {H38A,H38B,H38C} of C38, {HF,HG,HH} of C47, {HC,HD,
  HE} of C4, {H,HA,HB} of C43, {H41A,H41B,H41C} of C41
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1AA(H1AA,H1AB), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H,HA,HB), C4(HC,HD,HE),
 C47(HF,HG,HH), C49(HI,HJ,HK)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
B1 B -0.3329(3) -0.4746(5) -0.6528(3) 0.0323(14) Uani 1 1 d . . . . .
F1 F -0.2943(4) -0.3925(7) -0.6376(3) 0.169(4) Uani 1 1 d . . . . .
F2 F -0.3545(2) -0.4633(7) -0.7116(3) 0.127(3) Uani 1 1 d . . . . .
F3 F -0.3764(2) -0.4920(3) -0.60748(17) 0.0586(10) Uani 1 1 d . . . . .
F4 F -0.2977(3) -0.5710(6) -0.6532(4) 0.131(3) Uani 1 1 d . . . . .
B2 B -0.5743(4) -0.2583(6) -0.6597(4) 0.0441(17) Uani 1 1 d . . . . .
F5 F -0.5338(3) -0.2349(5) -0.7058(3) 0.110(2) Uani 1 1 d . . . . .
F6 F -0.5817(4) -0.1603(5) -0.6273(2) 0.129(3) Uani 1 1 d . . . . .
F7 F -0.6252(3) -0.2980(6) -0.6892(3) 0.114(2) Uani 1 1 d . . . . .
F8 F -0.5536(3) -0.3410(5) -0.6207(3) 0.112(2) Uani 1 1 d . . . . .
C1 C -0.6417(3) -0.0553(5) -0.5001(2) 0.0350(13) Uani 1 1 d . . . . .
H1A H -0.6258 -0.0437 -0.5429 0.042 Uiso 1 1 calc R . . . .
H1B H -0.6306 0.0111 -0.4749 0.042 Uiso 1 1 calc R . . . .
C1AA C -0.7105(3) -0.0604(4) -0.5041(2) 0.0323(12) Uani 1 1 d . . . . .
H1AA H -0.7219 -0.1256 -0.5302 0.039 Uiso 1 1 calc R . . . .
H1AB H -0.7249 0.0078 -0.5257 0.039 Uiso 1 1 calc R . . . .
C3 C -0.6104(3) -0.1582(5) -0.4717(2) 0.0357(13) Uani 1 1 d . . . . .
H3A H -0.5669 -0.1435 -0.4705 0.043 Uiso 1 1 calc R . . . .
H3B H -0.6170 -0.2230 -0.4998 0.043 Uiso 1 1 calc R . . . .
C0AA C -0.7442(3) -0.1844(4) -0.2493(3) 0.0316(12) Uani 1 1 d . . . . .
C5 C -0.7473(3) -0.1664(5) -0.1806(2) 0.0417(14) Uani 1 1 d . . . . .
H5A H -0.7279 -0.0954 -0.1700 0.063 Uiso 1 1 calc GR . . . .
H5B H -0.7269 -0.2279 -0.1591 0.063 Uiso 1 1 calc GR . . . .
H5C H -0.7891 -0.1640 -0.1674 0.063 Uiso 1 1 calc GR . . . .
C6 C -0.6490(2) 0.2265(4) -0.3051(3) 0.0301(11) Uani 1 1 d . . . . .
H6A H -0.6290 0.2616 -0.3414 0.036 Uiso 1 1 calc R . . . .
H6B H -0.6653 0.2868 -0.2782 0.036 Uiso 1 1 calc R . . . .
C7 C -0.6032(2) 0.1568(4) -0.2674(3) 0.0293(11) Uani 1 1 d . . . . .
H7A H -0.6169 0.1497 -0.2234 0.035 Uiso 1 1 calc R . . . .
H7B H -0.5643 0.1960 -0.2672 0.035 Uiso 1 1 calc R . . . .
C8 C -0.7244(3) 0.2359(4) -0.4518(2) 0.0331(12) Uani 1 1 d . . . . .
H8 H -0.6880 0.1995 -0.4619 0.040 Uiso 1 1 calc R . . . .
C9 C -0.7528(3) 0.3060(5) -0.4966(3) 0.0386(13) Uani 1 1 d . . . . .
H9 H -0.7352 0.3162 -0.5366 0.046 Uiso 1 1 calc R . . . .
C10 C -0.8066(3) 0.3601(5) -0.4823(3) 0.0357(13) Uani 1 1 d . . . . .
H10 H -0.8256 0.4060 -0.5126 0.043 Uiso 1 1 calc R . . . .
C11 C -0.8322(3) 0.3459(5) -0.4227(3) 0.0362(13) Uani 1 1 d . . . . .
H11 H -0.8680 0.3842 -0.4126 0.043 Uiso 1 1 calc R . . . .
C12 C -0.8052(2) 0.2749(4) -0.3777(2) 0.0305(12) Uani 1 1 d . . . . .
H12 H -0.8236 0.2639 -0.3381 0.037 Uiso 1 1 calc R . . . .
C13 C -0.7507(2) 0.2207(4) -0.3919(3) 0.0259(10) Uani 1 1 d . . . . .
C14 C -0.7650(2) 0.1150(4) -0.2686(2) 0.0272(11) Uani 1 1 d . . . . .
C15 C -0.7559(3) 0.1616(5) -0.2081(3) 0.0364(13) Uani 1 1 d . . . . .
H15 H -0.7215 0.2053 -0.1997 0.044 Uiso 1 1 calc R . . . .
C16 C -0.7985(3) 0.1425(6) -0.1606(3) 0.0477(17) Uani 1 1 d . . . . .
H16 H -0.7919 0.1715 -0.1197 0.057 Uiso 1 1 calc R . . . .
C17 C -0.8500(3) 0.0816(6) -0.1730(3) 0.0488(16) Uani 1 1 d . . . . .
H17 H -0.8789 0.0710 -0.1410 0.059 Uiso 1 1 calc R . . . .
C18 C -0.8595(3) 0.0351(6) -0.2334(3) 0.0439(15) Uani 1 1 d . . . . .
H18 H -0.8946 -0.0067 -0.2418 0.053 Uiso 1 1 calc R . . . .
C19 C -0.8170(2) 0.0508(4) -0.2804(2) 0.0317(12) Uani 1 1 d . . . . .
H19 H -0.8230 0.0184 -0.3205 0.038 Uiso 1 1 calc R . . . .
C20 C -0.4797(3) 0.1010(6) -0.4470(3) 0.0487(16) Uani 1 1 d . . . . .
H20 H -0.4772 0.1590 -0.4772 0.058 Uiso 1 1 calc R . . . .
C21 C -0.4376(3) 0.0139(6) -0.4470(3) 0.0499(17) Uani 1 1 d . . . . .
H21 H -0.4069 0.0130 -0.4776 0.060 Uiso 1 1 calc R . . . .
C22 C -0.4404(3) -0.0713(6) -0.4022(3) 0.0465(15) Uani 1 1 d . . . . .
H22 H -0.4115 -0.1293 -0.4021 0.056 Uiso 1 1 calc R . . . .
C23 C -0.4870(2) -0.0709(5) -0.3566(3) 0.0352(12) Uani 1 1 d . . . . .
H23 H -0.4897 -0.1296 -0.3268 0.042 Uiso 1 1 calc R . . . .
C24 C -0.5292(2) 0.0167(4) -0.3560(3) 0.0268(10) Uani 1 1 d . . . . .
C25 C -0.5252(3) 0.1020(5) -0.4024(3) 0.0381(13) Uani 1 1 d . . . . .
H25 H -0.5540 0.1604 -0.4031 0.046 Uiso 1 1 calc R . . . .
C26 C -0.5924(3) -0.1858(5) -0.2278(3) 0.0366(13) Uani 1 1 d . . . . .
H26 H -0.6189 -0.2172 -0.2577 0.044 Uiso 1 1 calc R . . . .
C27 C -0.5702(2) -0.0757(4) -0.2357(2) 0.0268(11) Uani 1 1 d . . . . .
C28 C -0.5308(3) -0.0296(5) -0.1905(2) 0.0333(12) Uani 1 1 d . . . . .
H28 H -0.5158 0.0441 -0.1959 0.040 Uiso 1 1 calc R . . . .
C29 C -0.5138(3) -0.0934(6) -0.1375(3) 0.0401(14) Uani 1 1 d . . . . .
H29 H -0.4874 -0.0625 -0.1073 0.048 Uiso 1 1 calc R . . . .
C30 C -0.5359(3) -0.2016(6) -0.1295(3) 0.0432(15) Uani 1 1 d . . . . .
H30 H -0.5250 -0.2436 -0.0935 0.052 Uiso 1 1 calc R . . . .
C31 C -0.5744(3) -0.2489(5) -0.1743(3) 0.0419(14) Uani 1 1 d . . . . .
H31 H -0.5884 -0.3232 -0.1690 0.050 Uiso 1 1 calc R . . . .
C32 C -0.7369(3) -0.3724(4) -0.4631(2) 0.0284(11) Uani 1 1 d . . . . .
C33 C -0.7207(3) -0.4256(4) -0.4030(2) 0.0331(13) Uani 1 1 d . . . . .
C34 C -0.7696(3) -0.4090(4) -0.3602(3) 0.0347(12) Uani 1 1 d . . . . .
C35 C -0.8156(2) -0.3417(4) -0.3922(3) 0.0317(11) Uani 1 1 d . . . . .
C36 C -0.7962(3) -0.3245(4) -0.4556(2) 0.0284(11) Uani 1 1 d . . . . .
C37 C -0.7031(3) -0.3858(5) -0.5243(3) 0.0440(15) Uani 1 1 d . . . . .
H37A H -0.6622 -0.4100 -0.5156 0.066 Uiso 1 1 calc GR . . . .
H37B H -0.7023 -0.3139 -0.5465 0.066 Uiso 1 1 calc GR . . . .
H37C H -0.7231 -0.4420 -0.5504 0.066 Uiso 1 1 calc GR . . . .
C38 C -0.6635(3) -0.4900(5) -0.3899(4) 0.0507(16) Uani 1 1 d . . . . .
H38A H -0.6663 -0.5649 -0.4083 0.076 Uiso 1 1 calc GR . . . .
H38B H -0.6576 -0.4964 -0.3445 0.076 Uiso 1 1 calc GR . . . .
H38C H -0.6296 -0.4500 -0.4084 0.076 Uiso 1 1 calc GR . . . .
C39 C -0.7749(4) -0.4536(5) -0.2932(3) 0.0540(19) Uani 1 1 d . . . . .
H39A H -0.7874 -0.5322 -0.2943 0.081 Uiso 1 1 calc GR . . . .
H39B H -0.8046 -0.4094 -0.2702 0.081 Uiso 1 1 calc GR . . . .
H39C H -0.7362 -0.4477 -0.2722 0.081 Uiso 1 1 calc GR . . . .
C40 C -0.8744(3) -0.3048(6) -0.3627(3) 0.0519(16) Uani 1 1 d . . . . .
H40A H -0.9042 -0.3641 -0.3680 0.078 Uiso 1 1 calc GR . . . .
H40B H -0.8884 -0.2363 -0.3833 0.078 Uiso 1 1 calc GR . . . .
H40C H -0.8683 -0.2903 -0.3180 0.078 Uiso 1 1 calc GR . . . .
C41 C -0.8331(3) -0.2695(5) -0.5072(3) 0.0366(13) Uani 1 1 d . . . . .
H41A H -0.8080 -0.2174 -0.5308 0.055 Uiso 1 1 calc GR . . . .
H41B H -0.8665 -0.2286 -0.4883 0.055 Uiso 1 1 calc GR . . . .
H41C H -0.8486 -0.3273 -0.5354 0.055 Uiso 1 1 calc GR . . . .
Co1 Co -0.73457(3) -0.25091(5) -0.39114(3) 0.02176(14) Uani 1 1 d . . . . .
N1 N -0.7410(2) -0.2004(3) -0.30290(19) 0.0262(9) Uani 1 1 d . . . . .
Ni1 Ni -0.67300(3) -0.02828(5) -0.36014(3) 0.02016(14) Uani 1 1 d . . . . .
P1 P -0.59376(6) 0.01299(10) -0.30251(6) 0.0226(3) Uani 1 1 d . . . . .
P2 P -0.71105(6) 0.13484(10) -0.33294(6) 0.0229(3) Uani 1 1 d . . . . .
S1 S -0.74920(6) -0.07188(10) -0.42682(6) 0.0239(3) Uani 1 1 d . . . . .
S2 S -0.63551(5) -0.19759(9) -0.39091(6) 0.0248(2) Uani 1 1 d . . . . .
C42 C -0.6118(5) -0.6538(10) -0.5944(7) 0.089(4) Uani 1 1 d . . . . .
C43 C -0.6302(6) -0.5887(9) -0.6511(6) 0.118(5) Uani 1 1 d . . . . .
H H -0.6232 -0.6337 -0.6887 0.176 Uiso 1 1 calc GR . . . .
HA H -0.6068 -0.5195 -0.6535 0.176 Uiso 1 1 calc GR . . . .
HB H -0.6727 -0.5702 -0.6481 0.176 Uiso 1 1 calc GR . . . .
N5 N -0.6011(5) -0.7075(11) -0.5513(6) 0.111(4) Uani 1 1 d . . . . .
C44 C -0.5096(4) -0.5470(9) -0.4544(5) 0.077(3) Uani 1 1 d . . . . .
N45 N -0.5253(5) -0.6116(7) -0.4170(5) 0.102(3) Uani 1 1 d . . . . .
C4 C -0.4919(5) -0.4634(12) -0.5002(6) 0.127(5) Uani 1 1 d . . . . .
HC H -0.5249 -0.4499 -0.5294 0.191 Uiso 1 1 calc GR . . . .
HD H -0.4571 -0.4903 -0.5235 0.191 Uiso 1 1 calc GR . . . .
HE H -0.4818 -0.3935 -0.4787 0.191 Uiso 1 1 calc GR . . . .
C46 C -0.4758(4) -0.4274(8) -0.2924(4) 0.070(2) Uani 1 1 d . . . . .
C47 C -0.5123(5) -0.5162(9) -0.2647(5) 0.091(3) Uani 1 1 d . . . . .
HF H -0.5162 -0.5781 -0.2945 0.137 Uiso 1 1 calc GR . . . .
HG H -0.5520 -0.4866 -0.2547 0.137 Uiso 1 1 calc GR . . . .
HH H -0.4932 -0.5433 -0.2263 0.137 Uiso 1 1 calc GR . . . .
N3 N -0.4457(5) -0.3596(7) -0.3143(5) 0.109(3) Uani 1 1 d . . . . .
C48 C -0.3716(4) -0.1159(7) -0.5852(3) 0.0526(17) Uani 1 1 d . . . . .
C49 C -0.4179(4) -0.2027(7) -0.5781(4) 0.067(2) Uani 1 1 d . . . . .
HI H -0.4539 -0.1799 -0.6007 0.080 Uiso 1 1 calc GR . . . .
HJ H -0.4273 -0.2123 -0.5335 0.080 Uiso 1 1 calc GR . . . .
HK H -0.4032 -0.2737 -0.5952 0.080 Uiso 1 1 calc GR . . . .
N2 N -0.3363(3) -0.0466(7) -0.5907(3) 0.0674(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
B1 F1 1.319(8) . ?
B1 F2 1.324(8) . ?
B1 F3 1.362(8) . ?
B1 F4 1.367(9) . ?
B2 F5 1.339(9) . ?
B2 F6 1.342(9) . ?
B2 F7 1.359(10) . ?
B2 F8 1.343(9) . ?
C1 C1AA 1.516(8) . ?
C1 C3 1.508(8) . ?
C1AA S1 1.831(5) . ?
C3 S2 1.835(5) . ?
C0AA C5 1.453(7) . ?
C0AA N1 1.138(6) . ?
C6 C7 1.515(7) . ?
C6 P2 1.830(5) . ?
C7 P1 1.848(5) . ?
C8 C9 1.392(8) . ?
C8 C13 1.391(8) . ?
C9 C10 1.373(9) . ?
C10 C11 1.376(8) . ?
C11 C12 1.389(7) . ?
C12 C13 1.386(7) . ?
C13 P2 1.812(5) . ?
C14 C15 1.391(7) . ?
C14 C19 1.389(8) . ?
C14 P2 1.807(5) . ?
C15 C16 1.384(8) . ?
C16 C17 1.361(10) . ?
C17 C18 1.391(9) . ?
C18 C19 1.367(8) . ?
C20 C21 1.375(10) . ?
C20 C25 1.366(8) . ?
C21 C22 1.370(10) . ?
C22 C23 1.398(8) . ?
C23 C24 1.382(7) . ?
C24 C25 1.395(7) . ?
C24 P1 1.806(5) . ?
C26 C27 1.387(8) . ?
C26 C31 1.397(8) . ?
C27 C28 1.388(7) . ?
C27 P1 1.816(5) . ?
C28 C29 1.388(8) . ?
C29 C30 1.366(9) . ?
C30 C31 1.377(9) . ?
C32 C33 1.446(7) . ?
C32 C36 1.428(8) . ?
C32 C37 1.487(8) . ?
C32 Co1 2.069(5) . ?
C33 C34 1.412(8) . ?
C33 C38 1.490(8) . ?
C33 Co1 2.081(5) . ?
C34 C35 1.445(8) . ?
C34 C39 1.499(8) . ?
C34 Co1 2.106(5) . ?
C35 C36 1.406(7) . ?
C35 C40 1.494(8) . ?
C35 Co1 2.073(5) . ?
C36 C41 1.494(7) . ?
C36 Co1 2.095(5) . ?
Co1 N1 1.942(4) . ?
Co1 S1 2.2465(13) . ?
Co1 S2 2.2633(13) . ?
Ni1 P1 2.1708(14) . ?
Ni1 P2 2.1596(13) . ?
Ni1 S1 2.2370(13) . ?
Ni1 S2 2.2395(12) . ?
C42 C43 1.465(19) . ?
C42 N5 1.124(16) . ?
C44 N45 1.141(12) . ?
C44 C4 1.423(15) . ?
C46 C47 1.435(12) . ?
C46 N3 1.129(11) . ?
C48 C49 1.444(11) . ?
C48 N2 1.129(10) . ?

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
F1 B1 F2 112.4(6) . . ?
F1 B1 F3 113.1(5) . . ?
F1 B1 F4 103.8(8) . . ?
F2 B1 F3 114.1(6) . . ?
F2 B1 F4 106.2(6) . . ?
F3 B1 F4 106.1(5) . . ?
F5 B2 F6 105.6(6) . . ?
F5 B2 F7 106.7(7) . . ?
F5 B2 F8 111.1(7) . . ?
F6 B2 F7 114.9(8) . . ?
F6 B2 F8 110.5(7) . . ?
F8 B2 F7 107.9(6) . . ?
C3 C1 C1AA 116.4(5) . . ?
C1 C1AA S1 114.6(4) . . ?
C1 C3 S2 115.2(4) . . ?
N1 C0AA C5 178.5(6) . . ?
C7 C6 P2 110.2(3) . . ?
C6 C7 P1 110.9(3) . . ?
C13 C8 C9 119.6(5) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 C12 120.7(5) . . ?
C13 C12 C11 119.8(5) . . ?
C8 C13 P2 118.9(4) . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 P2 121.5(4) . . ?
C15 C14 P2 122.2(4) . . ?
C19 C14 C15 119.4(5) . . ?
C19 C14 P2 118.5(4) . . ?
C16 C15 C14 119.5(6) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 120.2(6) . . ?
C19 C18 C17 119.8(6) . . ?
C18 C19 C14 120.5(5) . . ?
C25 C20 C21 119.9(6) . . ?
C22 C21 C20 120.6(6) . . ?
C21 C22 C23 119.7(6) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 P1 121.0(4) . . ?
C25 C24 P1 119.8(4) . . ?
C20 C25 C24 120.9(6) . . ?
C27 C26 C31 119.0(5) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 P1 121.4(4) . . ?
C28 C27 P1 118.6(4) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 120.0(6) . . ?
C29 C30 C31 120.5(5) . . ?
C30 C31 C26 120.4(5) . . ?
C33 C32 C37 125.4(5) . . ?
C33 C32 Co1 70.0(3) . . ?
C36 C32 C33 107.4(5) . . ?
C36 C32 C37 126.2(5) . . ?
C36 C32 Co1 70.9(3) . . ?
C37 C32 Co1 133.3(4) . . ?
C32 C33 C38 125.7(5) . . ?
C32 C33 Co1 69.2(3) . . ?
C34 C33 C32 107.7(5) . . ?
C34 C33 C38 126.6(5) . . ?
C34 C33 Co1 71.2(3) . . ?
C38 C33 Co1 126.8(4) . . ?
C33 C34 C35 108.3(5) . . ?
C33 C34 C39 127.1(6) . . ?
C33 C34 Co1 69.4(3) . . ?
C35 C34 C39 124.6(6) . . ?
C35 C34 Co1 68.6(3) . . ?
C39 C34 Co1 128.4(4) . . ?
C34 C35 C40 124.8(5) . . ?
C34 C35 Co1 71.0(3) . . ?
C36 C35 C34 107.6(5) . . ?
C36 C35 C40 127.5(5) . . ?
C36 C35 Co1 71.1(3) . . ?
C40 C35 Co1 126.1(4) . . ?
C32 C36 C41 125.8(5) . . ?
C32 C36 Co1 69.0(3) . . ?
C35 C36 C32 108.9(5) . . ?
C35 C36 C41 125.3(5) . . ?
C35 C36 Co1 69.4(3) . . ?
C41 C36 Co1 129.6(4) . . ?
C32 Co1 C33 40.78(19) . . ?
C32 Co1 C34 67.1(2) . . ?
C32 Co1 C35 67.6(2) . . ?
C32 Co1 C36 40.1(2) . . ?
C32 Co1 S1 113.31(15) . . ?
C32 Co1 S2 102.37(16) . . ?
C33 Co1 C34 39.4(2) . . ?
C33 Co1 C36 67.4(2) . . ?
C33 Co1 S1 153.79(15) . . ?
C33 Co1 S2 97.46(16) . . ?
C34 Co1 S1 150.32(16) . . ?
C34 Co1 S2 126.38(16) . . ?
C35 Co1 C33 67.8(2) . . ?
C35 Co1 C34 40.5(2) . . ?
C35 Co1 C36 39.4(2) . . ?
C35 Co1 S1 110.57(15) . . ?
C35 Co1 S2 165.17(15) . . ?
C36 Co1 C34 66.4(2) . . ?
C36 Co1 S1 94.42(14) . . ?
C36 Co1 S2 137.39(16) . . ?
N1 Co1 C32 153.79(18) . . ?
N1 Co1 C33 114.98(19) . . ?
N1 Co1 C34 87.1(2) . . ?
N1 Co1 C35 96.0(2) . . ?
N1 Co1 C36 133.5(2) . . ?
N1 Co1 S1 91.22(12) . . ?
N1 Co1 S2 89.06(13) . . ?
S1 Co1 S2 83.18(5) . . ?
C0AA N1 Co1 171.7(4) . . ?
P1 Ni1 S1 175.02(6) . . ?
P1 Ni1 S2 93.52(5) . . ?
P2 Ni1 P1 88.14(5) . . ?
P2 Ni1 S1 94.36(5) . . ?
P2 Ni1 S2 178.23(6) . . ?
S1 Ni1 S2 83.94(5) . . ?
C7 P1 Ni1 109.47(18) . . ?
C24 P1 C7 108.2(2) . . ?
C24 P1 C27 105.4(2) . . ?
C24 P1 Ni1 106.93(17) . . ?
C27 P1 C7 104.3(2) . . ?
C27 P1 Ni1 121.91(17) . . ?
C6 P2 Ni1 108.26(17) . . ?
C13 P2 C6 104.5(2) . . ?
C13 P2 Ni1 119.79(17) . . ?
C14 P2 C6 109.1(3) . . ?
C14 P2 C13 105.2(2) . . ?
C14 P2 Ni1 109.63(17) . . ?
C1AA S1 Co1 107.15(17) . . ?
C1AA S1 Ni1 100.75(19) . . ?
Ni1 S1 Co1 84.19(5) . . ?
C3 S2 Co1 110.9(2) . . ?
C3 S2 Ni1 98.80(19) . . ?
Ni1 S2 Co1 83.74(4) . . ?
N5 C42 C43 175.6(13) . . ?
N45 C44 C4 177.7(12) . . ?
N3 C46 C47 178.0(10) . . ?
N2 C48 C49 178.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.059
_oxdiff_exptl_absorpt_empirical_full_min 0.848
