# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_CGEL171205014_0m
_database_code_depnum_ccdc_archive 'CCDC 1863417'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C28 H40 Br Ni P2, F6 Sb'
_chemical_formula_sum            'C28 H40 Br F6 Ni P2 Sb'
_chemical_formula_weight         812.91

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   12.454(11)
_cell_length_b                   14.888(13)
_cell_length_c                   18.079(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.797(14)
_cell_angle_gamma                90
_cell_volume                     3335(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5916
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.20

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19982
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5828
_reflns_number_gt                4061
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0305P)²+8.6285P] 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         5828
_refine_ls_number_parameters     362
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.78668(5) 0.60350(4) 0.46050(3) 0.04016(17) Uani 1 1 d . U . . .
C1 C 0.6635(4) 0.6693(3) 0.2422(2) 0.0201(10) Uani 1 1 d . U . . .
C2 C 0.7284(4) 0.6571(3) 0.1802(2) 0.0205(10) Uani 1 1 d . U . . .
C3 C 0.6841(4) 0.6649(3) 0.1046(3) 0.0242(11) Uani 1 1 d . U . . .
C4 C 0.5707(4) 0.6967(4) 0.0830(3) 0.0287(11) Uani 1 1 d . U . . .
C5 C 0.5090(4) 0.7157(3) 0.1503(3) 0.0250(11) Uani 1 1 d . U . . .
C6 C 0.5537(4) 0.6974(3) 0.2241(2) 0.0206(10) Uani 1 1 d . U . . .
C7 C 0.5766(4) 0.7825(4) 0.0350(3) 0.0413(14) Uani 1 1 d . U . . .
H7A H 0.6150 0.8286 0.0639 0.062 Uiso 1 1 calc R U . . .
H7B H 0.5048 0.8029 0.0192 0.062 Uiso 1 1 calc R U . . .
H7C H 0.6135 0.7691 -0.0077 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5080(5) 0.6230(4) 0.0355(3) 0.0497(16) Uani 1 1 d . U . . .
H8A H 0.5483 0.6060 -0.0048 0.075 Uiso 1 1 calc R U . . .
H8B H 0.4389 0.6461 0.0160 0.075 Uiso 1 1 calc R U . . .
H8C H 0.4980 0.5715 0.0660 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8379(4) 0.6325(3) 0.1970(3) 0.0267(11) Uani 1 1 d . U . . .
C10 C 0.9014(4) 0.6108(4) 0.1405(3) 0.0350(13) Uani 1 1 d . U . . .
H10 H 0.9732 0.5942 0.1516 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8555(5) 0.6144(4) 0.0667(3) 0.0399(14) Uani 1 1 d . U . . .
H11 H 0.8959 0.5970 0.0286 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7519(4) 0.6434(4) 0.0503(3) 0.0350(13) Uani 1 1 d . U . . .
H12 H 0.7252 0.6490 0.0006 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9642(4) 0.7323(4) 0.3157(3) 0.0480(15) Uani 1 1 d . U . . .
H13 H 0.9906 0.7302 0.3686 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8987(5) 0.8182(4) 0.3031(4) 0.0633(19) Uani 1 1 d . U . . .
H14A H 0.9442 0.8691 0.3159 0.095 Uiso 1 1 calc R U . . .
H14B H 0.8401 0.8176 0.3338 0.095 Uiso 1 1 calc R U . . .
H14C H 0.8706 0.8221 0.2518 0.095 Uiso 1 1 calc R U . . .
C15 C 1.0639(5) 0.7328(6) 0.2719(5) 0.091(3) Uani 1 1 d . U . . .
H15A H 1.0412 0.7379 0.2197 0.136 Uiso 1 1 calc R U . . .
H15B H 1.1036 0.6780 0.2812 0.136 Uiso 1 1 calc R U . . .
H15C H 1.1091 0.7830 0.2875 0.136 Uiso 1 1 calc R U . . .
C16 C 0.9621(5) 0.5306(4) 0.3098(3) 0.0497(16) Uani 1 1 d . U . . .
H16 H 1.0109 0.5305 0.2705 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0336(6) 0.5267(5) 0.3839(3) 0.071(2) Uani 1 1 d . U . . .
H17A H 0.9890 0.5231 0.4241 0.107 Uiso 1 1 calc R U . . .
H17B H 1.0774 0.5798 0.3894 0.107 Uiso 1 1 calc R U . . .
H17C H 1.0793 0.4747 0.3846 0.107 Uiso 1 1 calc R U . . .
C18 C 0.8903(6) 0.4485(4) 0.2968(4) 0.065(2) Uani 1 1 d . U . . .
H18A H 0.9341 0.3953 0.2993 0.098 Uiso 1 1 calc R U . . .
H18B H 0.8504 0.4525 0.2486 0.098 Uiso 1 1 calc R U . . .
H18C H 0.8410 0.4458 0.3343 0.098 Uiso 1 1 calc R U . . .
C19 C 0.4899(4) 0.7112(3) 0.2844(3) 0.0232(11) Uani 1 1 d . U . . .
C20 C 0.3890(4) 0.7478(3) 0.2719(3) 0.0295(12) Uani 1 1 d . U . . .
H20 H 0.3485 0.7585 0.3115 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3469(4) 0.7691(4) 0.1995(3) 0.0329(12) Uani 1 1 d . U . . .
H21 H 0.2791 0.7954 0.1911 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4055(4) 0.7514(3) 0.1399(3) 0.0300(12) Uani 1 1 d . U . . .
H22 H 0.3749 0.7636 0.0919 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5460(4) 0.7705(4) 0.4379(3) 0.0374(13) Uani 1 1 d . U . . .
H23 H 0.4714 0.7921 0.4299 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5675(5) 0.7420(5) 0.5203(3) 0.0601(19) Uani 1 1 d . U . . .
H24A H 0.6366 0.7131 0.5282 0.090 Uiso 1 1 calc R U . . .
H24B H 0.5123 0.7010 0.5322 0.090 Uiso 1 1 calc R U . . .
H24C H 0.5670 0.7941 0.5515 0.090 Uiso 1 1 calc R U . . .
C25 C 0.6197(5) 0.8474(4) 0.4191(3) 0.0516(16) Uani 1 1 d . U . . .
H25A H 0.6086 0.8981 0.4503 0.077 Uiso 1 1 calc R U . . .
H25B H 0.6031 0.8640 0.3679 0.077 Uiso 1 1 calc R U . . .
H25C H 0.6936 0.8284 0.4273 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4883(4) 0.5785(4) 0.4060(3) 0.0416(14) Uani 1 1 d . U . . .
H26 H 0.5214 0.5653 0.4563 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5068(5) 0.4959(4) 0.3582(4) 0.0586(18) Uani 1 1 d . U . . .
H27A H 0.4755 0.4440 0.3790 0.088 Uiso 1 1 calc R U . . .
H27B H 0.5829 0.4866 0.3570 0.088 Uiso 1 1 calc R U . . .
H27C H 0.4736 0.5055 0.3085 0.088 Uiso 1 1 calc R U . . .
C28 C 0.3690(5) 0.5944(5) 0.4119(4) 0.065(2) Uani 1 1 d . U . . .
H28A H 0.3329 0.6051 0.3633 0.097 Uiso 1 1 calc R U . . .
H28B H 0.3603 0.6456 0.4430 0.097 Uiso 1 1 calc R U . . .
H28C H 0.3384 0.5424 0.4332 0.097 Uiso 1 1 calc R U . . .
F1 F 0.2188(4) 0.4620(3) 0.2470(3) 0.1057(15) Uani 1 1 d . U . . .
F2 F 0.1920(3) 0.6113(3) 0.1683(3) 0.0957(15) Uani 1 1 d . U . . .
F3 F 0.2640(3) 0.5292(3) 0.0538(2) 0.0730(12) Uani 1 1 d . U . . .
F4 F 0.2795(3) 0.3766(2) 0.1297(2) 0.0691(11) Uani 1 1 d . U . . .
F5 F 0.3821(3) 0.5264(3) 0.1817(2) 0.0717(12) Uani 1 1 d . U . . .
F6 F 0.0994(4) 0.4630(3) 0.1156(3) 0.1014(15) Uani 1 1 d . U . . .
Ni1 Ni 0.72113(5) 0.64571(4) 0.34007(3) 0.02204(16) Uani 1 1 d . U . . .
P1 P 0.87880(11) 0.63209(10) 0.29586(7) 0.0287(3) Uani 1 1 d . U . . .
P2 P 0.56011(10) 0.67616(9) 0.37271(7) 0.0252(3) Uani 1 1 d . U . . .
Sb1 Sb 0.24027(3) 0.49456(3) 0.15096(2) 0.04276(13) Uani 1 1 d . U . . .


_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
Br1 Ni1 2.333(2) . ?
C1 C6 1.436(6) . ?
C1 C2 1.457(6) . ?
C1 Ni1 1.874(5) . ?
C2 C9 1.415(7) . ?
C2 C3 1.426(6) . ?
C3 C12 1.395(7) . ?
C3 C4 1.503(7) . ?
C4 C5 1.529(7) . ?
C4 C7 1.550(7) . ?
C4 C8 1.555(7) . ?
C5 C22 1.389(7) . ?
C5 C6 1.419(6) . ?
C6 C19 1.427(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(7) . ?
C9 P1 1.809(5) . ?
C10 C11 1.397(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.521(9) . ?
C13 C15 1.539(8) . ?
C13 P1 1.846(6) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.519(9) . ?
C16 C17 1.533(8) . ?
C16 P1 1.836(6) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.367(7) . ?
C19 P2 1.818(5) . ?
C20 C21 1.397(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.526(8) . ?
C23 C24 1.545(8) . ?
C23 P2 1.854(5) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.518(8) . ?
C26 C27 1.534(8) . ?
C26 P2 1.840(6) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
F1 Sb1 1.847(5) . ?
F2 Sb1 1.877(4) . ?
F3 Sb1 1.883(4) . ?
F4 Sb1 1.873(4) . ?
F5 Sb1 1.859(4) . ?
F6 Sb1 1.866(5) . ?
Ni1 P2 2.194(2) . ?
Ni1 P1 2.203(2) . ?

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
C6 C1 C2 116.8(4) . . ?
C6 C1 Ni1 122.4(3) . . ?
C2 C1 Ni1 120.9(3) . . ?
C9 C2 C3 119.8(4) . . ?
C9 C2 C1 117.7(4) . . ?
C3 C2 C1 122.4(4) . . ?
C12 C3 C2 116.9(5) . . ?
C12 C3 C4 120.6(4) . . ?
C2 C3 C4 122.5(4) . . ?
C3 C4 C5 112.7(4) . . ?
C3 C4 C7 108.0(4) . . ?
C5 C4 C7 110.4(4) . . ?
C3 C4 C8 109.1(4) . . ?
C5 C4 C8 107.7(4) . . ?
C7 C4 C8 108.7(4) . . ?
C22 C5 C6 118.1(4) . . ?
C22 C5 C4 119.8(4) . . ?
C6 C5 C4 122.1(4) . . ?
C5 C6 C19 119.7(4) . . ?
C5 C6 C1 123.0(4) . . ?
C19 C6 C1 117.3(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 120.7(5) . . ?
C10 C9 P1 126.9(4) . . ?
C2 C9 P1 112.4(3) . . ?
C9 C10 C11 118.9(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C3 123.1(5) . . ?
C11 C12 H12 118.5 . . ?
C3 C12 H12 118.5 . . ?
C14 C13 C15 111.5(6) . . ?
C14 C13 P1 111.1(4) . . ?
C15 C13 P1 112.6(4) . . ?
C14 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
P1 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 112.7(6) . . ?
C18 C16 P1 109.0(4) . . ?
C17 C16 P1 114.9(4) . . ?
C18 C16 H16 106.6 . . ?
C17 C16 H16 106.6 . . ?
P1 C16 H16 106.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 120.3(4) . . ?
C20 C19 P2 127.7(4) . . ?
C6 C19 P2 112.0(3) . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C5 121.5(5) . . ?
C21 C22 H22 119.3 . . ?
C5 C22 H22 119.3 . . ?
C25 C23 C24 111.8(5) . . ?
C25 C23 P2 109.2(4) . . ?
C24 C23 P2 112.7(4) . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
P2 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.6(5) . . ?
C28 C26 P2 114.3(4) . . ?
C27 C26 P2 110.0(4) . . ?
C28 C26 H26 106.8 . . ?
C27 C26 H26 106.8 . . ?
P2 C26 H26 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 Ni1 P2 86.66(16) . . ?
C1 Ni1 P1 86.87(16) . . ?
P2 Ni1 P1 171.49(6) . . ?
C1 Ni1 Br1 174.91(14) . . ?
P2 Ni1 Br1 92.74(6) . . ?
P1 Ni1 Br1 94.19(7) . . ?
C9 P1 C16 103.8(2) . . ?
C9 P1 C13 106.8(3) . . ?
C16 P1 C13 109.4(3) . . ?
C9 P1 Ni1 100.70(17) . . ?
C16 P1 Ni1 122.6(2) . . ?
C13 P1 Ni1 111.85(19) . . ?
C19 P2 C26 107.9(2) . . ?
C19 P2 C23 105.9(2) . . ?
C26 P2 C23 108.1(3) . . ?
C19 P2 Ni1 101.22(17) . . ?
C26 P2 Ni1 114.4(2) . . ?
C23 P2 Ni1 118.40(19) . . ?
F1 Sb1 F5 90.5(2) . . ?
F1 Sb1 F6 92.0(2) . . ?
F5 Sb1 F6 177.4(2) . . ?
F1 Sb1 F4 90.7(2) . . ?
F5 Sb1 F4 92.32(19) . . ?
F6 Sb1 F4 87.1(2) . . ?
F1 Sb1 F2 90.4(2) . . ?
F5 Sb1 F2 91.41(19) . . ?
F6 Sb1 F2 89.1(2) . . ?
F4 Sb1 F2 176.11(19) . . ?
F1 Sb1 F3 179.0(2) . . ?
F5 Sb1 F3 88.59(17) . . ?
F6 Sb1 F3 88.9(2) . . ?
F4 Sb1 F3 89.77(17) . . ?
F2 Sb1 F3 89.2(2) . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_CGEL180305022_0m
_database_code_depnum_ccdc_archive 'CCDC 1863419'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C35 H48 Br N Ni O2 P2 S, F6 Sb'
_chemical_formula_sum            'C35 H47 Br F6 N Ni O2 P2 S Sb'
_chemical_formula_weight         982.10

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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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'
Sb Sb -0.5866 1.5461 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7793(5)
_cell_length_b                   15.5651(9)
_cell_length_c                   20.8787(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.523(3)
_cell_angle_gamma                90
_cell_volume                     3827.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Plate
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.442
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34289
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6680
_reflns_number_gt                5309
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0315P)²+2.9945P] 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         6680
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.51409(3) 0.60617(3) 0.18009(2) 0.04389(13) Uani 1 1 d . . . . .
C1 C 0.2589(2) 0.7430(2) 0.29445(15) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.1657(3) 0.7727(2) 0.25289(15) 0.0168(7) Uani 1 1 d . . . . .
C3 C 0.1038(3) 0.8443(2) 0.27243(16) 0.0207(8) Uani 1 1 d . . . . .
C4 C 0.1425(3) 0.9015(2) 0.32697(17) 0.0227(8) Uani 1 1 d . . . . .
C5 C 0.2647(3) 0.8835(2) 0.34792(16) 0.0194(8) Uani 1 1 d . . . . .
C6 C 0.3222(3) 0.8095(2) 0.33037(15) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.1373(3) 0.7281(2) 0.19628(16) 0.0208(8) Uani 1 1 d . . . . .
C8 C 0.0389(3) 0.7492(3) 0.16388(17) 0.0253(8) Uani 1 1 d . . . . .
H8 H 0.0189 0.7201 0.1266 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0305(3) 0.8140(3) 0.18701(18) 0.0294(9) Uani 1 1 d . . . . .
H9 H -0.0997 0.8252 0.1670 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0025(3) 0.8617(2) 0.23933(17) 0.0250(8) Uani 1 1 d . . . . .
H10 H -0.0434 0.9065 0.2531 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4340(3) 0.7937(2) 0.35188(15) 0.0173(7) Uani 1 1 d . . . . .
C12 C 0.4857(3) 0.8515(2) 0.39255(16) 0.0221(8) Uani 1 1 d . . . . .
H12 H 0.5595 0.8418 0.4070 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4277(3) 0.9242(2) 0.41199(17) 0.0228(8) Uani 1 1 d . . . . .
H13 H 0.4623 0.9625 0.4402 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3195(3) 0.9402(2) 0.38996(16) 0.0222(8) Uani 1 1 d . . . . .
H14 H 0.2821 0.9896 0.4032 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0643(3) 0.8856(3) 0.38489(18) 0.0353(10) Uani 1 1 d . . . . .
H15A H -0.0133 0.8951 0.3723 0.053 Uiso 1 1 calc R U . . .
H15B H 0.0843 0.9245 0.4189 0.053 Uiso 1 1 calc R U . . .
H15C H 0.0733 0.8275 0.3995 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1349(3) 0.9950(2) 0.3042(2) 0.0370(10) Uani 1 1 d . . . . .
H16A H 0.1884 1.0043 0.2705 0.055 Uiso 1 1 calc R U . . .
H16B H 0.1521 1.0328 0.3394 0.055 Uiso 1 1 calc R U . . .
H16C H 0.0596 1.0066 0.2886 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2908(3) 0.7250(2) 0.09464(18) 0.0296(9) Uani 1 1 d . . . . .
H17 H 0.2203 0.7417 0.0727 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3469(4) 0.8085(3) 0.1168(2) 0.0413(11) Uani 1 1 d . . . . .
H18A H 0.4194 0.7959 0.1360 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2995 0.8363 0.1477 0.062 Uiso 1 1 calc R U . . .
H18C H 0.3572 0.8458 0.0807 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3621(4) 0.6804(3) 0.0455(2) 0.0524(13) Uani 1 1 d . . . . .
H19A H 0.3596 0.7122 0.0061 0.079 Uiso 1 1 calc R U . . .
H19B H 0.3331 0.6235 0.0383 0.079 Uiso 1 1 calc R U . . .
H19C H 0.4391 0.6769 0.0607 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1812(3) 0.5597(2) 0.13443(16) 0.0225(8) Uani 1 1 d . . . . .
H20 H 0.1262 0.5428 0.1670 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2662(3) 0.4864(3) 0.13041(19) 0.0339(9) Uani 1 1 d . . . . .
H21A H 0.2268 0.4339 0.1209 0.051 Uiso 1 1 calc R U . . .
H21B H 0.3056 0.4808 0.1706 0.051 Uiso 1 1 calc R U . . .
H21C H 0.3198 0.4982 0.0972 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1140(4) 0.5696(3) 0.0723(2) 0.0415(11) Uani 1 1 d . . . . .
H22A H 0.1622 0.5931 0.0398 0.062 Uiso 1 1 calc R U . . .
H22B H 0.0510 0.6076 0.0791 0.062 Uiso 1 1 calc R U . . .
H22C H 0.0863 0.5145 0.0587 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6442(3) 0.7517(2) 0.29254(17) 0.0244(8) Uani 1 1 d . . . . .
H23 H 0.6712 0.7848 0.3296 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7386(3) 0.6879(3) 0.2772(2) 0.0355(10) Uani 1 1 d . . . . .
H24A H 0.7226 0.6607 0.2369 0.053 Uiso 1 1 calc R U . . .
H24B H 0.7428 0.6452 0.3103 0.053 Uiso 1 1 calc R U . . .
H24C H 0.8097 0.7178 0.2749 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6262(3) 0.8165(3) 0.23885(19) 0.0340(10) Uani 1 1 d . . . . .
H25A H 0.6946 0.8489 0.2328 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5655 0.8547 0.2499 0.051 Uiso 1 1 calc R U . . .
H25C H 0.6071 0.7867 0.2000 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5439(3) 0.6240(2) 0.37972(17) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.6236 0.6333 0.3916 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5349(3) 0.5328(3) 0.3529(2) 0.0411(11) Uani 1 1 d . . . . .
H27A H 0.5593 0.4924 0.3850 0.062 Uiso 1 1 calc R U . . .
H27B H 0.5822 0.5276 0.3159 0.062 Uiso 1 1 calc R U . . .
H27C H 0.4575 0.5211 0.3410 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4747(3) 0.6342(3) 0.44044(18) 0.0319(9) Uani 1 1 d . . . . .
H28A H 0.3953 0.6319 0.4299 0.048 Uiso 1 1 calc R U . . .
H28B H 0.4921 0.6884 0.4601 0.048 Uiso 1 1 calc R U . . .
H28C H 0.4932 0.5885 0.4697 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1705(3) 0.5642(2) 0.39925(17) 0.0230(8) Uani 1 1 d . . . . .
C30 C 0.1082(3) 0.6164(3) 0.43870(18) 0.0302(9) Uani 1 1 d . . . . .
H30 H 0.0712 0.6643 0.4219 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1004(3) 0.5979(3) 0.50290(18) 0.0320(9) Uani 1 1 d . . . . .
H31 H 0.0576 0.6334 0.5292 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1552(3) 0.5275(3) 0.52907(18) 0.0304(9) Uani 1 1 d . . . . .
C33 C 0.2184(3) 0.4758(3) 0.48854(18) 0.0294(9) Uani 1 1 d . . . . .
H33 H 0.2560 0.4282 0.5053 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2265(3) 0.4934(2) 0.42437(18) 0.0270(9) Uani 1 1 d . . . . .
H34 H 0.2693 0.4581 0.3980 0.032 Uiso 1 1 calc R U . . .
C35 C 0.1444(3) 0.5056(3) 0.59860(19) 0.0443(11) Uani 1 1 d . . . . .
H35A H 0.1390 0.4444 0.6034 0.066 Uiso 1 1 calc R U . . .
H35B H 0.0774 0.5322 0.6154 0.066 Uiso 1 1 calc R U . . .
H35C H 0.2099 0.5262 0.6216 0.066 Uiso 1 1 calc R U . . .
F1 F 0.6622(2) 0.71577(18) 0.55494(15) 0.0669(8) Uani 1 1 d . . . . .
F2 F 0.64849(18) 0.87791(16) 0.51850(12) 0.0453(6) Uani 1 1 d . . . . .
F3 F 0.8682(2) 0.8787(2) 0.50022(16) 0.0773(10) Uani 1 1 d . . . . .
F4 F 0.8829(2) 0.71864(17) 0.53571(12) 0.0547(7) Uani 1 1 d . . . . .
F5 F 0.7905(2) 0.83168(17) 0.61183(11) 0.0541(7) Uani 1 1 d . . . . .
F6 F 0.7400(2) 0.7616(2) 0.44385(12) 0.0627(8) Uani 1 1 d . . . . .
N1 N 0.2743(2) 0.66109(18) 0.31460(13) 0.0195(6) Uani 1 1 d . . . . .
Ni1 Ni 0.37910(3) 0.66080(3) 0.24426(2) 0.01957(11) Uani 1 1 d . . . . .
O1 O 0.2219(2) 0.51138(17) 0.28515(12) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.0653(2) 0.61496(19) 0.29733(13) 0.0383(7) Uani 1 1 d . . . . .
P1 P 0.24825(7) 0.65950(6) 0.16407(4) 0.0187(2) Uani 1 1 d . . . . .
P2 P 0.50841(7) 0.70267(6) 0.31697(4) 0.01819(19) Uani 1 1 d . . . . .
S1 S 0.17441(7) 0.58412(6) 0.31649(4) 0.0249(2) Uani 1 1 d . . . . .
Sb1 Sb 0.76534(2) 0.79769(2) 0.52762(2) 0.02335(8) 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
Br1 Ni1 2.2550(6) . ?
C1 N1 1.354(4) . ?
C1 C2 1.467(4) . ?
C1 C6 1.477(4) . ?
C1 Ni1 2.183(3) . ?
C2 C3 1.395(5) . ?
C2 C7 1.408(5) . ?
C3 C10 1.400(5) . ?
C3 C4 1.512(5) . ?
C4 C5 1.527(4) . ?
C4 C16 1.534(5) . ?
C4 C15 1.546(5) . ?
C5 C6 1.388(5) . ?
C5 C14 1.398(5) . ?
C6 C11 1.409(4) . ?
C7 C8 1.376(4) . ?
C7 P1 1.822(3) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 P2 1.822(3) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.502(5) . ?
C17 C18 1.528(5) . ?
C17 P1 1.845(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.520(5) . ?
C20 C22 1.522(5) . ?
C20 P1 1.847(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.521(5) . ?
C23 C24 1.526(5) . ?
C23 P2 1.848(3) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.521(5) . ?
C26 C27 1.530(5) . ?
C26 P2 1.838(4) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.375(5) . ?
C29 C34 1.385(5) . ?
C29 S1 1.757(4) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(5) . ?
C32 C35 1.498(5) . ?
C33 C34 1.372(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
F1 Sb1 1.855(3) . ?
F2 Sb1 1.867(2) . ?
F3 Sb1 1.844(3) . ?
F4 Sb1 1.859(2) . ?
F5 Sb1 1.857(2) . ?
F6 Sb1 1.858(2) . ?
N1 S1 1.680(3) . ?
N1 Ni1 1.927(3) . ?
Ni1 P2 2.2377(9) . ?
Ni1 P1 2.2654(9) . ?
O1 S1 1.425(3) . ?
O2 S1 1.426(3) . ?

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
N1 C1 C2 125.3(3) . . ?
N1 C1 C6 115.9(3) . . ?
C2 C1 C6 116.8(3) . . ?
N1 C1 Ni1 60.77(16) . . ?
C2 C1 Ni1 112.7(2) . . ?
C6 C1 Ni1 109.1(2) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 C1 118.0(3) . . ?
C7 C2 C1 120.8(3) . . ?
C2 C3 C10 117.1(3) . . ?
C2 C3 C4 122.4(3) . . ?
C10 C3 C4 120.5(3) . . ?
C3 C4 C5 112.6(3) . . ?
C3 C4 C16 108.0(3) . . ?
C5 C4 C16 108.3(3) . . ?
C3 C4 C15 108.5(3) . . ?
C5 C4 C15 108.3(3) . . ?
C16 C4 C15 111.1(3) . . ?
C6 C5 C14 117.8(3) . . ?
C6 C5 C4 122.5(3) . . ?
C14 C5 C4 119.6(3) . . ?
C5 C6 C11 121.2(3) . . ?
C5 C6 C1 118.1(3) . . ?
C11 C6 C1 120.4(3) . . ?
C8 C7 C2 119.2(3) . . ?
C8 C7 P1 124.2(3) . . ?
C2 C7 P1 115.6(2) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C3 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C3 C10 H10 119.3 . . ?
C12 C11 C6 119.4(3) . . ?
C12 C11 P2 123.0(2) . . ?
C6 C11 P2 117.3(2) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C5 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C5 C14 H14 119.4 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.9(3) . . ?
C19 C17 P1 116.0(3) . . ?
C18 C17 P1 110.6(3) . . ?
C19 C17 H17 106.2 . . ?
C18 C17 H17 106.2 . . ?
P1 C17 H17 106.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 111.5(3) . . ?
C21 C20 P1 111.7(2) . . ?
C22 C20 P1 114.7(3) . . ?
C21 C20 H20 106.1 . . ?
C22 C20 H20 106.1 . . ?
P1 C20 H20 106.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 112.0(3) . . ?
C25 C23 P2 111.2(2) . . ?
C24 C23 P2 115.0(3) . . ?
C25 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
P2 C23 H23 106.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 111.4(3) . . ?
C28 C26 P2 113.9(3) . . ?
C27 C26 P2 110.1(3) . . ?
C28 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
P2 C26 H26 107.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.9(3) . . ?
C30 C29 S1 120.2(3) . . ?
C34 C29 S1 119.8(3) . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.1(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.0(4) . . ?
C31 C32 C35 121.3(4) . . ?
C33 C32 C35 120.6(4) . . ?
C34 C33 C32 121.5(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 119.4(3) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 N1 S1 125.9(2) . . ?
C1 N1 Ni1 81.41(18) . . ?
S1 N1 Ni1 118.03(16) . . ?
N1 Ni1 C1 37.82(12) . . ?
N1 Ni1 P2 85.36(8) . . ?
C1 Ni1 P2 86.81(9) . . ?
N1 Ni1 Br1 156.02(9) . . ?
C1 Ni1 Br1 165.94(9) . . ?
P2 Ni1 Br1 91.92(3) . . ?
N1 Ni1 P1 97.30(8) . . ?
C1 Ni1 P1 85.41(9) . . ?
P2 Ni1 P1 163.39(4) . . ?
Br1 Ni1 P1 92.08(3) . . ?
C7 P1 C17 99.60(16) . . ?
C7 P1 C20 108.12(15) . . ?
C17 P1 C20 108.65(16) . . ?
C7 P1 Ni1 101.98(11) . . ?
C17 P1 Ni1 112.83(12) . . ?
C20 P1 Ni1 122.75(12) . . ?
C11 P2 C26 109.87(16) . . ?
C11 P2 C23 102.10(16) . . ?
C26 P2 C23 106.27(16) . . ?
C11 P2 Ni1 99.85(10) . . ?
C26 P2 Ni1 116.00(12) . . ?
C23 P2 Ni1 121.23(12) . . ?
O1 S1 O2 119.69(18) . . ?
O1 S1 N1 106.13(15) . . ?
O2 S1 N1 112.53(15) . . ?
O1 S1 C29 108.98(17) . . ?
O2 S1 C29 107.71(16) . . ?
N1 S1 C29 100.01(15) . . ?
F3 Sb1 F1 179.73(16) . . ?
F3 Sb1 F5 89.94(14) . . ?
F1 Sb1 F5 90.23(13) . . ?
F3 Sb1 F6 90.87(15) . . ?
F1 Sb1 F6 88.96(14) . . ?
F5 Sb1 F6 178.97(13) . . ?
F3 Sb1 F4 89.42(13) . . ?
F1 Sb1 F4 90.38(13) . . ?
F5 Sb1 F4 89.43(11) . . ?
F6 Sb1 F4 89.94(11) . . ?
F3 Sb1 F2 89.82(13) . . ?
F1 Sb1 F2 90.39(12) . . ?
F5 Sb1 F2 90.98(11) . . ?
F6 Sb1 F2 89.66(10) . . ?
F4 Sb1 F2 179.13(13) . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_CGEL180123016_0m
_database_code_depnum_ccdc_archive 'CCDC 1863420'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C28 H40 Br Ni O P2, F6 Sb [+ solvent]'
_chemical_formula_sum            'C28 H40 Br F6 Ni O P2 Sb'
_chemical_formula_weight         828.91

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   16.4321(4)
_cell_length_b                   14.2612(5)
_cell_length_c                   16.6228(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.710(2)
_cell_angle_gamma                90
_cell_volume                     3643.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      26.88

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43353
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8301
_reflns_number_gt                5280
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0505P)²] 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         8301
_refine_ls_number_parameters     371
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.988
_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
Br1 Br 0.28016(3) -0.14202(3) 0.28171(3) 0.02989(13) Uani 1 1 d . U . . .
C1 C 0.3505(3) 0.1628(3) 0.3309(3) 0.0179(9) Uani 1 1 d . U . . .
C2 C 0.4354(2) 0.1750(3) 0.3226(2) 0.0157(8) Uani 1 1 d . U . . .
C3 C 0.4917(3) 0.2424(3) 0.3741(3) 0.0187(9) Uani 1 1 d . U . . .
C4 C 0.4714(3) 0.2973(3) 0.4435(3) 0.0206(9) Uani 1 1 d . U . . .
C5 C 0.3921(3) 0.2595(3) 0.4602(3) 0.0200(9) Uani 1 1 d . U . . .
C6 C 0.3396(2) 0.1887(3) 0.4108(3) 0.0168(9) Uani 1 1 d . U . . .
C7 C 0.4567(2) 0.1223(3) 0.2611(2) 0.0170(9) Uani 1 1 d . U . . .
C8 C 0.5352(2) 0.1387(3) 0.2504(3) 0.0197(9) Uani 1 1 d . U . . .
H8 H 0.5520 0.1022 0.2127 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5883(3) 0.2101(3) 0.2965(3) 0.0242(10) Uani 1 1 d . U . . .
H9 H 0.6392 0.2240 0.2865 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5672(3) 0.2613(3) 0.3574(3) 0.0232(10) Uani 1 1 d . U . . .
H10 H 0.6042 0.3089 0.3875 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2722(3) 0.1476(3) 0.4323(3) 0.0193(9) Uani 1 1 d . U . . .
C12 C 0.2507(3) 0.1860(3) 0.4986(3) 0.0245(10) Uani 1 1 d . U . . .
H12 H 0.2050 0.1612 0.5125 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2976(3) 0.2615(3) 0.5442(3) 0.0284(11) Uani 1 1 d . U . . .
H13 H 0.2808 0.2896 0.5863 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3688(3) 0.2957(3) 0.5281(3) 0.0249(10) Uani 1 1 d . U . . .
H14 H 0.4020 0.3434 0.5625 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5502(3) 0.2882(4) 0.5283(3) 0.0333(12) Uani 1 1 d . U . . .
H15A H 0.5404 0.3256 0.5720 0.050 Uiso 1 1 calc R U . . .
H15B H 0.6017 0.3096 0.5194 0.050 Uiso 1 1 calc R U . . .
H15C H 0.5573 0.2238 0.5461 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4564(3) 0.4001(3) 0.4173(3) 0.0283(11) Uani 1 1 d . U . . .
H16A H 0.4058 0.4055 0.3660 0.043 Uiso 1 1 calc R U . . .
H16B H 0.5062 0.4242 0.4067 0.043 Uiso 1 1 calc R U . . .
H16C H 0.4476 0.4354 0.4627 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4494(3) -0.0674(3) 0.1895(3) 0.0204(9) Uani 1 1 d . U . . .
H17 H 0.4878 -0.0408 0.1617 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5071(3) -0.1090(4) 0.2754(3) 0.0304(11) Uani 1 1 d . U . . .
H18A H 0.4713 -0.1355 0.3043 0.046 Uiso 1 1 calc R U . . .
H18B H 0.5430 -0.0606 0.3105 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5434 -0.1571 0.2654 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3936(3) -0.1423(3) 0.1294(3) 0.0260(11) Uani 1 1 d . U . . .
H19A H 0.4300 -0.1927 0.1242 0.039 Uiso 1 1 calc R U . . .
H19B H 0.3638 -0.1154 0.0738 0.039 Uiso 1 1 calc R U . . .
H19C H 0.3517 -0.1659 0.1526 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3200(3) 0.0727(3) 0.0947(3) 0.0204(10) Uani 1 1 d . U . . .
H20 H 0.3499 0.0495 0.0570 0.024 Uiso 1 1 calc R U . . .
C21 C 0.2291(3) 0.0291(3) 0.0633(3) 0.0271(11) Uani 1 1 d . U . . .
H21A H 0.1973 0.0515 0.0980 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2340 -0.0379 0.0677 0.041 Uiso 1 1 calc R U . . .
H21C H 0.1989 0.0465 0.0044 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3160(3) 0.1796(3) 0.0866(3) 0.0261(10) Uani 1 1 d . U . . .
H22A H 0.2875 0.1967 0.0274 0.039 Uiso 1 1 calc R U . . .
H22B H 0.3740 0.2046 0.1072 0.039 Uiso 1 1 calc R U . . .
H22C H 0.2840 0.2045 0.1202 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2816(3) -0.0479(3) 0.4754(3) 0.0234(10) Uani 1 1 d . U . . .
H23 H 0.2687 -0.1116 0.4523 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2450(3) -0.0395(4) 0.5481(3) 0.0354(13) Uani 1 1 d . U . . .
H24A H 0.2666 -0.0902 0.5880 0.053 Uiso 1 1 calc R U . . .
H24B H 0.1826 -0.0424 0.5244 0.053 Uiso 1 1 calc R U . . .
H24C H 0.2627 0.0191 0.5773 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3805(3) -0.0376(4) 0.5094(3) 0.0306(12) Uani 1 1 d . U . . .
H25A H 0.3960 0.0242 0.5328 0.046 Uiso 1 1 calc R U . . .
H25B H 0.4018 -0.0469 0.4631 0.046 Uiso 1 1 calc R U . . .
H25C H 0.4058 -0.0834 0.5534 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1159(3) 0.0334(3) 0.3504(3) 0.0255(10) Uani 1 1 d . U . . .
H26 H 0.0998 0.0608 0.3968 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0776(3) -0.0652(4) 0.3326(3) 0.0383(13) Uani 1 1 d . U . . .
H27A H 0.0155 -0.0619 0.3161 0.057 Uiso 1 1 calc R U . . .
H27B H 0.1010 -0.1028 0.3835 0.057 Uiso 1 1 calc R U . . .
H27C H 0.0923 -0.0931 0.2869 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0799(3) 0.0968(4) 0.2712(3) 0.0383(13) Uani 1 1 d . U . . .
H28A H 0.0926 0.0696 0.2241 0.057 Uiso 1 1 calc R U . . .
H28B H 0.1065 0.1576 0.2841 0.057 Uiso 1 1 calc R U . . .
H28C H 0.0181 0.1029 0.2558 0.057 Uiso 1 1 calc R U . . .
F1 F 0.80143(19) 0.5381(2) 0.41231(18) 0.0481(8) Uani 1 1 d . U . . .
F2 F 0.6531(2) 0.4744(3) 0.1922(2) 0.0702(12) Uani 1 1 d . U . . .
F3 F 0.6328(2) 0.5361(3) 0.3333(2) 0.0665(11) Uani 1 1 d . U . . .
F4 F 0.7340(3) 0.6286(3) 0.2674(2) 0.0782(12) Uani 1 1 d . U . . .
F5 F 0.8242(2) 0.4749(3) 0.2730(2) 0.0575(10) Uani 1 1 d . U . . .
F6 F 0.7242(2) 0.3829(2) 0.3394(2) 0.0599(10) Uani 1 1 d . U . . .
Ni1 Ni 0.29731(3) 0.01514(4) 0.28589(3) 0.01624(13) Uani 1 1 d . U . . .
O1 O 0.28350(16) 0.1440(2) 0.26472(16) 0.0166(6) Uani 1 1 d . U . . .
P1 P 0.38089(7) 0.02849(8) 0.20431(7) 0.0160(2) Uani 1 1 d . U . . .
P2 P 0.23501(7) 0.03300(8) 0.38471(7) 0.0172(2) Uani 1 1 d . U . . .
Sb1 Sb 0.72807(2) 0.50524(3) 0.30189(2) 0.02809(11) Uani 1 1 d . U . . .


_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
Br1 Ni1 2.2568(7) . ?
C1 O1 1.280(5) . ?
C1 C6 1.449(6) . ?
C1 C2 1.459(6) . ?
C1 Ni1 2.302(4) . ?
C2 C3 1.397(6) . ?
C2 C7 1.410(6) . ?
C3 C10 1.390(6) . ?
C3 C4 1.526(6) . ?
C4 C5 1.524(6) . ?
C4 C16 1.524(6) . ?
C4 C15 1.545(5) . ?
C5 C6 1.392(6) . ?
C5 C14 1.413(6) . ?
C6 C11 1.407(6) . ?
C7 C8 1.382(5) . ?
C7 P1 1.844(4) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 P2 1.824(4) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.527(6) . ?
C17 C18 1.528(6) . ?
C17 P1 1.843(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.528(6) . ?
C20 C22 1.530(6) . ?
C20 P1 1.852(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.526(6) . ?
C23 C24 1.533(6) . ?
C23 P2 1.837(4) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.527(7) . ?
C26 C28 1.533(7) . ?
C26 P2 1.835(4) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
F1 Sb1 1.865(3) . ?
F2 Sb1 1.856(3) . ?
F3 Sb1 1.870(3) . ?
F4 Sb1 1.864(4) . ?
F5 Sb1 1.858(3) . ?
F6 Sb1 1.862(3) . ?
Ni1 O1 1.870(3) . ?
Ni1 P2 2.2362(12) . ?
Ni1 P1 2.2535(12) . ?

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
O1 C1 C6 119.6(4) . . ?
O1 C1 C2 120.3(4) . . ?
C6 C1 C2 119.2(3) . . ?
O1 C1 Ni1 54.3(2) . . ?
C6 C1 Ni1 112.0(3) . . ?
C2 C1 Ni1 110.1(3) . . ?
C3 C2 C7 122.0(4) . . ?
C3 C2 C1 118.3(4) . . ?
C7 C2 C1 119.7(4) . . ?
C10 C3 C2 117.1(4) . . ?
C10 C3 C4 120.1(4) . . ?
C2 C3 C4 122.7(4) . . ?
C5 C4 C16 109.2(3) . . ?
C5 C4 C3 112.7(4) . . ?
C16 C4 C3 109.5(4) . . ?
C5 C4 C15 107.4(4) . . ?
C16 C4 C15 109.9(4) . . ?
C3 C4 C15 108.1(3) . . ?
C6 C5 C14 116.8(4) . . ?
C6 C5 C4 122.8(4) . . ?
C14 C5 C4 120.5(4) . . ?
C5 C6 C11 122.1(4) . . ?
C5 C6 C1 118.3(4) . . ?
C11 C6 C1 119.4(4) . . ?
C8 C7 C2 119.0(4) . . ?
C8 C7 P1 123.3(3) . . ?
C2 C7 P1 117.5(3) . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C3 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C3 C10 H10 119.5 . . ?
C12 C11 C6 118.9(4) . . ?
C12 C11 P2 124.0(4) . . ?
C6 C11 P2 115.8(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C5 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C5 C14 H14 119.6 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111.7(4) . . ?
C19 C17 P1 110.6(3) . . ?
C18 C17 P1 111.7(3) . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
P1 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 111.6(4) . . ?
C21 C20 P1 108.7(3) . . ?
C22 C20 P1 114.6(3) . . ?
C21 C20 H20 107.2 . . ?
C22 C20 H20 107.2 . . ?
P1 C20 H20 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.4(4) . . ?
C25 C23 P2 108.8(3) . . ?
C24 C23 P2 115.6(3) . . ?
C25 C23 H23 106.8 . . ?
C24 C23 H23 106.8 . . ?
P2 C23 H23 106.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 111.6(4) . . ?
C27 C26 P2 112.2(3) . . ?
C28 C26 P2 108.3(3) . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
P2 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 Ni1 P2 88.27(9) . . ?
O1 Ni1 P1 82.12(9) . . ?
P2 Ni1 P1 165.27(5) . . ?
O1 Ni1 Br1 164.73(8) . . ?
P2 Ni1 Br1 92.93(4) . . ?
P1 Ni1 Br1 99.29(4) . . ?
O1 Ni1 C1 33.75(12) . . ?
P2 Ni1 C1 82.94(11) . . ?
P1 Ni1 C1 82.87(11) . . ?
Br1 Ni1 C1 161.40(10) . . ?
C1 O1 Ni1 92.0(2) . . ?
C17 P1 C7 105.84(19) . . ?
C17 P1 C20 105.3(2) . . ?
C7 P1 C20 106.81(19) . . ?
C17 P1 Ni1 123.30(15) . . ?
C7 P1 Ni1 101.43(14) . . ?
C20 P1 Ni1 112.87(14) . . ?
C11 P2 C26 106.7(2) . . ?
C11 P2 C23 103.2(2) . . ?
C26 P2 C23 110.3(2) . . ?
C11 P2 Ni1 104.51(14) . . ?
C26 P2 Ni1 119.18(15) . . ?
C23 P2 Ni1 111.42(15) . . ?
F2 Sb1 F5 91.19(16) . . ?
F2 Sb1 F6 91.03(17) . . ?
F5 Sb1 F6 90.08(16) . . ?
F2 Sb1 F4 90.59(18) . . ?
F5 Sb1 F4 89.95(18) . . ?
F6 Sb1 F4 178.37(16) . . ?
F2 Sb1 F1 178.64(16) . . ?
F5 Sb1 F1 90.02(15) . . ?
F6 Sb1 F1 89.57(15) . . ?
F4 Sb1 F1 88.80(16) . . ?
F2 Sb1 F3 89.95(15) . . ?
F5 Sb1 F3 178.84(14) . . ?
F6 Sb1 F3 89.73(18) . . ?
F4 Sb1 F3 90.22(19) . . ?
F1 Sb1 F3 88.83(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 143.8(4) . . . . ?
C6 C1 C2 C3 -25.1(6) . . . . ?
Ni1 C1 C2 C3 -156.6(3) . . . . ?
O1 C1 C2 C7 -33.3(6) . . . . ?
C6 C1 C2 C7 157.8(4) . . . . ?
Ni1 C1 C2 C7 26.3(5) . . . . ?
C7 C2 C3 C10 5.1(6) . . . . ?
C1 C2 C3 C10 -171.9(4) . . . . ?
C7 C2 C3 C4 -177.4(4) . . . . ?
C1 C2 C3 C4 5.5(6) . . . . ?
C10 C3 C4 C5 -173.1(4) . . . . ?
C2 C3 C4 C5 9.5(6) . . . . ?
C10 C3 C4 C16 65.1(5) . . . . ?
C2 C3 C4 C16 -112.3(4) . . . . ?
C10 C3 C4 C15 -54.6(5) . . . . ?
C2 C3 C4 C15 128.0(4) . . . . ?
C16 C4 C5 C6 115.8(4) . . . . ?
C3 C4 C5 C6 -6.1(6) . . . . ?
C15 C4 C5 C6 -125.0(4) . . . . ?
C16 C4 C5 C14 -64.3(5) . . . . ?
C3 C4 C5 C14 173.8(4) . . . . ?
C15 C4 C5 C14 54.9(5) . . . . ?
C14 C5 C6 C11 -6.7(6) . . . . ?
C4 C5 C6 C11 173.2(4) . . . . ?
C14 C5 C6 C1 167.9(4) . . . . ?
C4 C5 C6 C1 -12.2(6) . . . . ?
O1 C1 C6 C5 -140.5(4) . . . . ?
C2 C1 C6 C5 28.5(6) . . . . ?
Ni1 C1 C6 C5 159.1(3) . . . . ?
O1 C1 C6 C11 34.2(6) . . . . ?
C2 C1 C6 C11 -156.8(4) . . . . ?
Ni1 C1 C6 C11 -26.1(5) . . . . ?
C3 C2 C7 C8 -1.0(6) . . . . ?
C1 C2 C7 C8 176.1(4) . . . . ?
C3 C2 C7 P1 174.7(3) . . . . ?
C1 C2 C7 P1 -8.2(5) . . . . ?
C2 C7 C8 C9 -3.9(6) . . . . ?
P1 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 4.4(6) . . . . ?
C8 C9 C10 C3 0.0(7) . . . . ?
C2 C3 C10 C9 -4.6(6) . . . . ?
C4 C3 C10 C9 177.9(4) . . . . ?
C5 C6 C11 C12 7.7(6) . . . . ?
C1 C6 C11 C12 -166.8(4) . . . . ?
C5 C6 C11 P2 -160.0(3) . . . . ?
C1 C6 C11 P2 25.4(5) . . . . ?
C6 C11 C12 C13 -2.2(6) . . . . ?
P2 C11 C12 C13 164.5(3) . . . . ?
C11 C12 C13 C14 -4.0(7) . . . . ?
C12 C13 C14 C5 5.0(7) . . . . ?
C6 C5 C14 C13 0.4(6) . . . . ?
C4 C5 C14 C13 -179.5(4) . . . . ?
C6 C1 O1 Ni1 -97.1(4) . . . . ?
C2 C1 O1 Ni1 94.1(4) . . . . ?
P2 Ni1 O1 C1 79.9(2) . . . . ?
P1 Ni1 O1 C1 -89.0(2) . . . . ?
Br1 Ni1 O1 C1 174.6(3) . . . . ?
C19 C17 P1 C7 -170.1(3) . . . . ?
C18 C17 P1 C7 64.7(4) . . . . ?
C19 C17 P1 C20 -57.2(3) . . . . ?
C18 C17 P1 C20 177.6(3) . . . . ?
C19 C17 P1 Ni1 74.2(3) . . . . ?
C18 C17 P1 Ni1 -50.9(4) . . . . ?
C8 C7 P1 C17 31.8(4) . . . . ?
C2 C7 P1 C17 -143.7(3) . . . . ?
C8 C7 P1 C20 -80.0(4) . . . . ?
C2 C7 P1 C20 104.5(3) . . . . ?
C8 C7 P1 Ni1 161.6(3) . . . . ?
C2 C7 P1 Ni1 -13.9(3) . . . . ?
C21 C20 P1 C17 98.7(3) . . . . ?
C22 C20 P1 C17 -135.7(3) . . . . ?
C21 C20 P1 C7 -149.1(3) . . . . ?
C22 C20 P1 C7 -23.4(4) . . . . ?
C21 C20 P1 Ni1 -38.5(3) . . . . ?
C22 C20 P1 Ni1 87.2(3) . . . . ?
C12 C11 P2 C26 54.6(4) . . . . ?
C6 C11 P2 C26 -138.3(3) . . . . ?
C12 C11 P2 C23 -61.6(4) . . . . ?
C6 C11 P2 C23 105.5(3) . . . . ?
C12 C11 P2 Ni1 -178.2(3) . . . . ?
C6 C11 P2 Ni1 -11.2(3) . . . . ?
C27 C26 P2 C11 -164.1(3) . . . . ?
C28 C26 P2 C11 72.2(4) . . . . ?
C27 C26 P2 C23 -52.7(4) . . . . ?
C28 C26 P2 C23 -176.4(3) . . . . ?
C27 C26 P2 Ni1 78.0(4) . . . . ?
C28 C26 P2 Ni1 -45.7(4) . . . . ?
C25 C23 P2 C11 -59.4(4) . . . . ?
C24 C23 P2 C11 66.9(4) . . . . ?
C25 C23 P2 C26 -173.1(3) . . . . ?
C24 C23 P2 C26 -46.8(4) . . . . ?
C25 C23 P2 Ni1 52.2(4) . . . . ?
C24 C23 P2 Ni1 178.5(3) . . . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_new_a
_database_code_depnum_ccdc_archive 'CCDC 1863423'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C31 H49 Br Ni P3, F6 Sb [+ solvent]'
_chemical_formula_sum            'C31 H49 Br F6 Ni P3 Sb'
_chemical_formula_weight         888.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   38.776(8)
_cell_length_b                   51.519(10)
_cell_length_c                   9.2266(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18432(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.71

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             7168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32766
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7965
_reflns_number_gt                6611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+0.7997P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7965
_refine_ls_number_parameters     402
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.017
_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
Br1 Br 0.56126(2) 0.22154(2) 0.21107(13) 0.0478(3) Uani 1 1 d . U . . .
C1 C 0.63524(18) 0.27856(13) 0.3535(9) 0.0185(16) Uani 1 1 d . U . . .
C2 C 0.65699(17) 0.27312(14) 0.4816(10) 0.0219(15) Uani 1 1 d . U . . .
C3 C 0.67498(19) 0.29233(14) 0.5571(9) 0.0251(17) Uani 1 1 d . U . . .
C4 C 0.6705(2) 0.32153(16) 0.5273(11) 0.036(2) Uani 1 1 d . U . . .
C5 C 0.63978(19) 0.32625(14) 0.4234(9) 0.0254(18) Uani 1 1 d . U . . .
C6 C 0.62196(19) 0.30691(13) 0.3555(9) 0.0201(16) Uani 1 1 d . U . . .
C7 C 0.66040(19) 0.24743(15) 0.5315(9) 0.0251(18) Uani 1 1 d . U . . .
C8 C 0.6828(2) 0.24067(17) 0.6394(10) 0.033(2) Uani 1 1 d . U . . .
H8 H 0.6846 0.2234 0.6669 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7024(2) 0.25876(16) 0.7073(12) 0.037(2) Uani 1 1 d . U . . .
H9 H 0.7182 0.2539 0.7781 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6984(2) 0.28445(17) 0.6689(10) 0.034(2) Uani 1 1 d . U . . .
H10 H 0.7112 0.2970 0.7171 0.041 Uiso 1 1 calc R U . . .
C11 C 0.59152(19) 0.31280(14) 0.2817(9) 0.0228(17) Uani 1 1 d . U . . .
C12 C 0.5812(2) 0.33794(14) 0.2614(10) 0.032(2) Uani 1 1 d . U . . .
H12 H 0.5614 0.3417 0.2085 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6012(2) 0.35802(16) 0.3224(11) 0.039(2) Uani 1 1 d . U . . .
H13 H 0.5949 0.3752 0.3071 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6293(2) 0.35255(16) 0.4026(11) 0.036(2) Uani 1 1 d . U . . .
H14 H 0.6420 0.3659 0.4445 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7038(2) 0.33281(17) 0.4620(13) 0.044(2) Uani 1 1 d . U . . .
H15A H 0.7211 0.3339 0.5359 0.066 Uiso 1 1 calc R U . . .
H15B H 0.6992 0.3498 0.4240 0.066 Uiso 1 1 calc R U . . .
H15C H 0.7117 0.3217 0.3854 0.066 Uiso 1 1 calc R U . . .
C16 C 0.6624(3) 0.33504(18) 0.6714(12) 0.047(3) Uani 1 1 d . U . . .
H16A H 0.6392 0.3311 0.7000 0.071 Uiso 1 1 calc R U . . .
H16B H 0.6648 0.3535 0.6599 0.071 Uiso 1 1 calc R U . . .
H16C H 0.6782 0.3291 0.7444 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6068(2) 0.21129(16) 0.6027(10) 0.035(2) Uani 1 1 d . U . . .
H17 H 0.6234 0.1996 0.6488 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5971(3) 0.23130(18) 0.7170(13) 0.057(3) Uani 1 1 d . U . . .
H18A H 0.5788 0.2421 0.6811 0.086 Uiso 1 1 calc R U . . .
H18B H 0.6169 0.2419 0.7386 0.086 Uiso 1 1 calc R U . . .
H18C H 0.5897 0.2226 0.8035 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5757(3) 0.1947(2) 0.5630(14) 0.060(3) Uani 1 1 d . U . . .
H19A H 0.5664 0.1868 0.6490 0.091 Uiso 1 1 calc R U . . .
H19B H 0.5826 0.1813 0.4964 0.091 Uiso 1 1 calc R U . . .
H19C H 0.5584 0.2053 0.5185 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6549(2) 0.19917(15) 0.3607(10) 0.032(2) Uani 1 1 d . U . . .
H20 H 0.6641 0.2065 0.2706 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6311(3) 0.1754(2) 0.3120(18) 0.084(4) Uani 1 1 d . U . . .
H21A H 0.6448 0.1630 0.2601 0.126 Uiso 1 1 calc R U . . .
H21B H 0.6130 0.1817 0.2505 0.126 Uiso 1 1 calc R U . . .
H21C H 0.6213 0.1674 0.3963 0.126 Uiso 1 1 calc R U . . .
C22 C 0.6847(3) 0.1895(2) 0.4392(14) 0.063(3) Uani 1 1 d . U . . .
H22A H 0.6772 0.1817 0.5285 0.095 Uiso 1 1 calc R U . . .
H22B H 0.7001 0.2036 0.4597 0.095 Uiso 1 1 calc R U . . .
H22C H 0.6963 0.1767 0.3813 0.095 Uiso 1 1 calc R U . . .
C23 C 0.5296(2) 0.28440(18) 0.3499(11) 0.038(2) Uani 1 1 d . U . . .
H23 H 0.5167 0.2684 0.3305 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5040(2) 0.3077(2) 0.3298(13) 0.053(3) Uani 1 1 d . U . . .
H24A H 0.4833 0.3045 0.3838 0.079 Uiso 1 1 calc R U . . .
H24B H 0.4985 0.3096 0.2289 0.079 Uiso 1 1 calc R U . . .
H24C H 0.5146 0.3234 0.3644 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5410(2) 0.2834(2) 0.5034(13) 0.064(3) Uani 1 1 d . U . . .
H25A H 0.5554 0.2981 0.5238 0.096 Uiso 1 1 calc R U . . .
H25B H 0.5538 0.2677 0.5197 0.096 Uiso 1 1 calc R U . . .
H25C H 0.5212 0.2837 0.5658 0.096 Uiso 1 1 calc R U . . .
C26 C 0.5494(2) 0.29296(18) 0.0452(11) 0.039(2) Uani 1 1 d . U . . .
H26 H 0.5358 0.3088 0.0592 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5244(3) 0.27289(18) -0.0103(13) 0.053(3) Uani 1 1 d . U . . .
H27A H 0.5122 0.2797 -0.0924 0.079 Uiso 1 1 calc R U . . .
H27B H 0.5083 0.2685 0.0648 0.079 Uiso 1 1 calc R U . . .
H27C H 0.5369 0.2576 -0.0388 0.079 Uiso 1 1 calc R U . . .
C28 C 0.5761(3) 0.29956(19) -0.0676(11) 0.049(3) Uani 1 1 d . U . . .
H28A H 0.5873 0.2839 -0.0997 0.074 Uiso 1 1 calc R U . . .
H28B H 0.5930 0.3110 -0.0263 0.074 Uiso 1 1 calc R U . . .
H28C H 0.5652 0.3079 -0.1484 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6689(2) 0.30526(17) 0.0994(11) 0.041(2) Uani 1 1 d . U . . .
H29A H 0.6809 0.3171 0.1619 0.061 Uiso 1 1 calc R U . . .
H29B H 0.6469 0.3124 0.0738 0.061 Uiso 1 1 calc R U . . .
H29C H 0.6823 0.3025 0.0132 0.061 Uiso 1 1 calc R U . . .
C30 C 0.6472(2) 0.25340(16) 0.0552(11) 0.039(2) Uani 1 1 d . U . . .
H30A H 0.6249 0.2591 0.0229 0.059 Uiso 1 1 calc R U . . .
H30B H 0.6454 0.2363 0.0953 0.059 Uiso 1 1 calc R U . . .
H30C H 0.6629 0.2532 -0.0254 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7052(2) 0.26326(17) 0.2398(12) 0.036(2) Uani 1 1 d . U . . .
H31A H 0.7191 0.2617 0.1543 0.055 Uiso 1 1 calc R U . . .
H31B H 0.7030 0.2466 0.2852 0.055 Uiso 1 1 calc R U . . .
H31C H 0.7159 0.2752 0.3061 0.055 Uiso 1 1 calc R U . . .
F1 F 0.76755(14) 0.16987(12) 0.9247(8) 0.069(2) Uani 1 1 d . U . . .
F2 F 0.71195(19) 0.18352(11) 0.7871(7) 0.0683(18) Uani 1 1 d . U . . .
F3 F 0.74471(16) 0.21777(10) 0.9462(8) 0.0656(18) Uani 1 1 d . U . . .
F4 F 0.70651(15) 0.15218(11) 1.0119(9) 0.074(2) Uani 1 1 d . U . . .
F5 F 0.7395(2) 0.18741(16) 1.1705(8) 0.096(2) Uani 1 1 d . U . . .
F6 F 0.68472(17) 0.20111(15) 1.0196(10) 0.093(2) Uani 1 1 d . U . . .
Ni1 Ni 0.59991(2) 0.25227(2) 0.30337(12) 0.0215(2) Uani 1 1 d . U . . .
P1 P 0.62922(5) 0.22553(4) 0.4446(2) 0.0238(5) Uani 1 1 d . U . . .
P3 P 0.66296(5) 0.27521(4) 0.1908(3) 0.0264(5) Uani 1 1 d . U . . .
P2 P 0.56736(5) 0.28467(4) 0.2270(3) 0.0256(5) Uani 1 1 d . U . . .
Sb1 Sb 0.72569(2) 0.18468(2) 0.97750(7) 0.03083(16) Uani 1 1 d . U . . .


_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
Br1 Ni1 2.3403(13) . ?
C1 C2 1.479(11) . ?
C1 C6 1.549(10) . ?
C1 P3 1.854(8) . ?
C1 Ni1 1.981(7) . ?
C2 C3 1.397(11) . ?
C2 C7 1.407(10) . ?
C3 C10 1.432(11) . ?
C3 C4 1.539(11) . ?
C4 C16 1.532(13) . ?
C4 C15 1.538(12) . ?
C4 C5 1.548(12) . ?
C5 C6 1.365(11) . ?
C5 C14 1.427(11) . ?
C6 C11 1.396(11) . ?
C7 C8 1.366(12) . ?
C7 P1 1.838(8) . ?
C8 C9 1.355(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.369(10) . ?
C11 P2 1.798(8) . ?
C12 C13 1.410(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.348(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.521(13) . ?
C17 C19 1.524(13) . ?
C17 P1 1.850(9) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.451(13) . ?
C20 C21 1.596(14) . ?
C20 P1 1.854(8) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.484(15) . ?
C23 C24 1.569(13) . ?
C23 P2 1.853(9) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.506(13) . ?
C26 C28 1.507(14) . ?
C26 P2 1.865(10) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 P3 1.778(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 P3 1.789(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 P3 1.807(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
F1 Sb1 1.859(6) . ?
F2 Sb1 1.837(7) . ?
F3 Sb1 1.880(5) . ?
F4 Sb1 1.860(5) . ?
F5 Sb1 1.865(8) . ?
F6 Sb1 1.841(6) . ?
Ni1 P2 2.209(2) . ?
Ni1 P1 2.211(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 111.0(6) . . ?
C2 C1 P3 107.4(5) . . ?
C6 C1 P3 106.9(5) . . ?
C2 C1 Ni1 116.8(5) . . ?
C6 C1 Ni1 114.7(5) . . ?
P3 C1 Ni1 98.5(4) . . ?
C3 C2 C7 117.2(8) . . ?
C3 C2 C1 123.3(7) . . ?
C7 C2 C1 119.6(7) . . ?
C2 C3 C10 118.3(7) . . ?
C2 C3 C4 123.2(7) . . ?
C10 C3 C4 118.5(7) . . ?
C16 C4 C15 109.8(8) . . ?
C16 C4 C3 108.2(8) . . ?
C15 C4 C3 110.1(7) . . ?
C16 C4 C5 108.0(7) . . ?
C15 C4 C5 110.1(8) . . ?
C3 C4 C5 110.6(6) . . ?
C6 C5 C14 119.2(8) . . ?
C6 C5 C4 124.0(7) . . ?
C14 C5 C4 116.8(7) . . ?
C5 C6 C11 119.6(7) . . ?
C5 C6 C1 121.7(7) . . ?
C11 C6 C1 118.7(7) . . ?
C8 C7 C2 122.5(8) . . ?
C8 C7 P1 125.4(6) . . ?
C2 C7 P1 111.9(6) . . ?
C9 C8 C7 121.2(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C3 121.9(8) . . ?
C9 C10 H10 119.1 . . ?
C3 C10 H10 119.1 . . ?
C12 C11 C6 121.3(7) . . ?
C12 C11 P2 124.9(6) . . ?
C6 C11 P2 113.7(5) . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C5 120.1(8) . . ?
C13 C14 H14 119.9 . . ?
C5 C14 H14 119.9 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.7(8) . . ?
C18 C17 P1 113.2(6) . . ?
C19 C17 P1 113.9(7) . . ?
C18 C17 H17 106.1 . . ?
C19 C17 H17 106.1 . . ?
P1 C17 H17 106.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.6(8) . . ?
C22 C20 P1 118.1(7) . . ?
C21 C20 P1 111.6(7) . . ?
C22 C20 H20 105.5 . . ?
C21 C20 H20 105.5 . . ?
P1 C20 H20 105.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.2(9) . . ?
C25 C23 P2 110.4(6) . . ?
C24 C23 P2 114.9(7) . . ?
C25 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
P2 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 111.2(9) . . ?
C27 C26 P2 112.9(7) . . ?
C28 C26 P2 114.6(6) . . ?
C27 C26 H26 105.8 . . ?
C28 C26 H26 105.8 . . ?
P2 C26 H26 105.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P3 C30 H30A 109.5 . . ?
P3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P3 C31 H31A 109.5 . . ?
P3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 Ni1 P2 87.3(2) . . ?
C1 Ni1 P1 86.2(2) . . ?
P2 Ni1 P1 162.36(10) . . ?
C1 Ni1 Br1 172.0(2) . . ?
P2 Ni1 Br1 91.67(7) . . ?
P1 Ni1 Br1 97.02(7) . . ?
C7 P1 C17 102.1(4) . . ?
C7 P1 C20 106.2(4) . . ?
C17 P1 C20 107.0(4) . . ?
C7 P1 Ni1 102.3(3) . . ?
C17 P1 Ni1 118.0(3) . . ?
C20 P1 Ni1 119.1(3) . . ?
C29 P3 C30 105.1(5) . . ?
C29 P3 C31 107.3(4) . . ?
C30 P3 C31 105.7(4) . . ?
C29 P3 C1 112.3(4) . . ?
C30 P3 C1 115.3(4) . . ?
C31 P3 C1 110.7(4) . . ?
C11 P2 C23 104.2(4) . . ?
C11 P2 C26 105.2(4) . . ?
C23 P2 C26 104.9(4) . . ?
C11 P2 Ni1 102.8(3) . . ?
C23 P2 Ni1 104.5(3) . . ?
C26 P2 Ni1 132.3(3) . . ?
F2 Sb1 F6 88.1(4) . . ?
F2 Sb1 F1 89.4(3) . . ?
F6 Sb1 F1 175.9(4) . . ?
F2 Sb1 F4 91.0(3) . . ?
F6 Sb1 F4 91.9(3) . . ?
F1 Sb1 F4 91.4(3) . . ?
F2 Sb1 F5 177.5(3) . . ?
F6 Sb1 F5 90.7(4) . . ?
F1 Sb1 F5 91.7(4) . . ?
F4 Sb1 F5 91.2(3) . . ?
F2 Sb1 F3 89.8(3) . . ?
F6 Sb1 F3 87.4(3) . . ?
F1 Sb1 F3 89.4(3) . . ?
F4 Sb1 F3 178.9(3) . . ?
F5 Sb1 F3 88.0(3) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_CGEL180207017_0m
_database_code_depnum_ccdc_archive 'CCDC 1863418'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C28 H40 Br Ni P2'
_chemical_formula_sum            'C28 H40 Br Ni P2'
_chemical_formula_weight         577.16

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0190(6)
_cell_length_b                   11.1636(7)
_cell_length_c                   13.0424(8)
_cell_angle_alpha                107.237(2)
_cell_angle_beta                 98.206(2)
_cell_angle_gamma                111.768(2)
_cell_volume                     1364.11(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7192
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      27.56

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    2.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13547
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6218
_reflns_number_gt                4938
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0410P)²] 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         6218
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Br1 Br 0.90490(2) 0.63643(3) 0.31180(2) 0.03600(9) Uani 1 1 d . . . . .
C1 C 0.47849(19) 0.4901(2) 0.24538(16) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.38822(19) 0.3434(2) 0.20821(16) 0.0167(4) Uani 1 1 d . . . . .
C3 C 0.2448(2) 0.2905(2) 0.17821(17) 0.0218(5) Uani 1 1 d . . . . .
C4 C 0.1732(2) 0.3856(2) 0.18802(18) 0.0248(5) Uani 1 1 d . . . . .
C5 C 0.2731(2) 0.5380(2) 0.22632(17) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.4153(2) 0.5830(2) 0.25211(16) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.4470(2) 0.2498(2) 0.20196(16) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.3675(2) 0.1082(2) 0.16894(18) 0.0263(5) Uani 1 1 d . . . . .
H8 H 0.4079 0.0482 0.1673 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2271(2) 0.0571(2) 0.1383(2) 0.0325(6) Uani 1 1 d . . . . .
H9 H 0.1724 -0.0380 0.1147 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1681(2) 0.1475(2) 0.14293(19) 0.0287(5) Uani 1 1 d . . . . .
H10 H 0.0736 0.1112 0.1216 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5013(2) 0.7274(2) 0.28546(17) 0.0202(4) Uani 1 1 d . . . . .
C12 C 0.4479(2) 0.8224(2) 0.29370(19) 0.0281(5) Uani 1 1 d . . . . .
H12 H 0.5055 0.9163 0.3143 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3089(2) 0.7782(3) 0.2714(2) 0.0337(6) Uani 1 1 d . . . . .
H13 H 0.2726 0.8424 0.2789 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2231(2) 0.6371(3) 0.23749(19) 0.0302(5) Uani 1 1 d . . . . .
H14 H 0.1295 0.6082 0.2218 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0932(2) 0.3680(3) 0.2748(2) 0.0338(6) Uani 1 1 d . . . . .
H15A H 0.0231 0.2741 0.2474 0.051 Uiso 1 1 calc R U . . .
H15B H 0.0526 0.4317 0.2868 0.051 Uiso 1 1 calc R U . . .
H15C H 0.1543 0.3872 0.3442 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0722(2) 0.3417(3) 0.07394(19) 0.0384(6) Uani 1 1 d . . . . .
H16A H 0.1219 0.3579 0.0208 0.058 Uiso 1 1 calc R U . . .
H16B H 0.0209 0.3954 0.0823 0.058 Uiso 1 1 calc R U . . .
H16C H 0.0111 0.2444 0.0477 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7094(2) 0.2662(2) 0.15476(18) 0.0222(5) Uani 1 1 d . . . . .
H17 H 0.8079 0.3248 0.1856 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6683(3) 0.2783(3) 0.04369(19) 0.0333(6) Uani 1 1 d . . . . .
H18A H 0.7161 0.2454 -0.0053 0.050 Uiso 1 1 calc R U . . .
H18B H 0.6909 0.3741 0.0558 0.050 Uiso 1 1 calc R U . . .
H18C H 0.5719 0.2231 0.0102 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6879(3) 0.1191(2) 0.1397(2) 0.0342(6) Uani 1 1 d . . . . .
H19A H 0.5935 0.0559 0.1031 0.051 Uiso 1 1 calc R U . . .
H19B H 0.7139 0.1151 0.2116 0.051 Uiso 1 1 calc R U . . .
H19C H 0.7426 0.0931 0.0947 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6696(2) 0.3069(2) 0.38031(18) 0.0257(5) Uani 1 1 d . . . . .
H20 H 0.6280 0.2056 0.3594 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8221(2) 0.3631(3) 0.43246(19) 0.0302(5) Uani 1 1 d . . . . .
H21A H 0.8656 0.4616 0.4498 0.045 Uiso 1 1 calc R U . . .
H21B H 0.8596 0.3173 0.3806 0.045 Uiso 1 1 calc R U . . .
H21C H 0.8372 0.3457 0.4999 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6046(3) 0.3684(3) 0.4639(2) 0.0418(7) Uani 1 1 d . . . . .
H22A H 0.6182 0.3443 0.5279 0.063 Uiso 1 1 calc R U . . .
H22B H 0.5087 0.3318 0.4293 0.063 Uiso 1 1 calc R U . . .
H22C H 0.6459 0.4681 0.4871 0.063 Uiso 1 1 calc R U . . .
C23 C 0.7158(2) 0.8205(2) 0.18988(19) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.6761 0.8859 0.1898 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8672(3) 0.8961(3) 0.2023(2) 0.0443(7) Uani 1 1 d . . . . .
H24A H 0.9095 0.8354 0.2054 0.066 Uiso 1 1 calc R U . . .
H24B H 0.9090 0.9781 0.2699 0.066 Uiso 1 1 calc R U . . .
H24C H 0.8786 0.9223 0.1393 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6445(3) 0.6964(3) 0.07818(19) 0.0379(6) Uani 1 1 d . . . . .
H25A H 0.6536 0.7288 0.0179 0.057 Uiso 1 1 calc R U . . .
H25B H 0.5497 0.6491 0.0723 0.057 Uiso 1 1 calc R U . . .
H25C H 0.6855 0.6334 0.0740 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7877(2) 0.9000(2) 0.43545(18) 0.0290(5) Uani 1 1 d . . . . .
H26 H 0.8815 0.9167 0.4355 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7620(3) 0.8541(3) 0.5317(2) 0.0527(8) Uani 1 1 d . . . . .
H27A H 0.8239 0.9273 0.6009 0.079 Uiso 1 1 calc R U . . .
H27B H 0.7758 0.7719 0.5217 0.079 Uiso 1 1 calc R U . . .
H27C H 0.6699 0.8341 0.5335 0.079 Uiso 1 1 calc R U . . .
C28 C 0.7807(3) 1.0379(3) 0.4544(2) 0.0493(8) Uani 1 1 d . . . . .
H28A H 0.6944 1.0299 0.4660 0.074 Uiso 1 1 calc R U . . .
H28B H 0.7904 1.0614 0.3900 0.074 Uiso 1 1 calc R U . . .
H28C H 0.8529 1.1096 0.5191 0.074 Uiso 1 1 calc R U . . .
Ni1 Ni 0.66892(2) 0.55523(3) 0.27906(2) 0.01603(8) Uani 1 1 d . . . . .
P1 P 0.63020(5) 0.34259(5) 0.25369(4) 0.01665(12) Uani 1 1 d . . . . .
P2 P 0.67640(5) 0.75749(6) 0.30174(4) 0.01729(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
Br1 Ni1 2.3390(3) . ?
C1 C6 1.438(3) . ?
C1 C2 1.446(3) . ?
C1 Ni1 1.8817(19) . ?
C2 C7 1.408(3) . ?
C2 C3 1.412(3) . ?
C3 C10 1.389(3) . ?
C3 C4 1.528(3) . ?
C4 C5 1.518(3) . ?
C4 C16 1.543(3) . ?
C4 C15 1.544(3) . ?
C5 C14 1.388(3) . ?
C5 C6 1.409(3) . ?
C6 C11 1.421(3) . ?
C7 C8 1.383(3) . ?
C7 P1 1.803(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(3) . ?
C11 P2 1.800(2) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.515(3) . ?
C17 C19 1.516(3) . ?
C17 P1 1.837(2) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.522(4) . ?
C20 C21 1.523(3) . ?
C20 P1 1.841(2) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.523(3) . ?
C23 C25 1.526(3) . ?
C23 P2 1.837(2) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.515(4) . ?
C26 C28 1.518(4) . ?
C26 P2 1.837(2) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Ni1 P2 2.1568(6) . ?
Ni1 P1 2.1609(6) . ?

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
C6 C1 C2 116.67(18) . . ?
C6 C1 Ni1 121.78(15) . . ?
C2 C1 Ni1 121.53(16) . . ?
C7 C2 C3 118.98(19) . . ?
C7 C2 C1 118.07(18) . . ?
C3 C2 C1 123.0(2) . . ?
C10 C3 C2 117.9(2) . . ?
C10 C3 C4 119.80(19) . . ?
C2 C3 C4 122.21(19) . . ?
C5 C4 C3 112.28(18) . . ?
C5 C4 C16 109.1(2) . . ?
C3 C4 C16 109.83(19) . . ?
C5 C4 C15 108.93(19) . . ?
C3 C4 C15 107.6(2) . . ?
C16 C4 C15 109.06(18) . . ?
C14 C5 C6 118.6(2) . . ?
C14 C5 C4 119.0(2) . . ?
C6 C5 C4 122.4(2) . . ?
C5 C6 C11 118.7(2) . . ?
C5 C6 C1 123.4(2) . . ?
C11 C6 C1 117.89(18) . . ?
C8 C7 C2 121.5(2) . . ?
C8 C7 P1 127.52(18) . . ?
C2 C7 P1 110.75(15) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C3 122.5(2) . . ?
C9 C10 H10 118.8 . . ?
C3 C10 H10 118.8 . . ?
C12 C11 C6 121.1(2) . . ?
C12 C11 P2 128.14(18) . . ?
C6 C11 P2 110.61(16) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C5 C14 C13 122.0(2) . . ?
C5 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 111.77(19) . . ?
C18 C17 P1 110.07(16) . . ?
C19 C17 P1 115.70(17) . . ?
C18 C17 H17 106.2 . . ?
C19 C17 H17 106.2 . . ?
P1 C17 H17 106.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.88(19) . . ?
C22 C20 P1 108.58(17) . . ?
C21 C20 P1 112.79(16) . . ?
C22 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
P1 C20 H20 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.6(2) . . ?
C24 C23 P2 114.91(16) . . ?
C25 C23 P2 108.06(16) . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
P2 C23 H23 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.9(2) . . ?
C27 C26 P2 109.97(17) . . ?
C28 C26 P2 115.36(16) . . ?
C27 C26 H26 106.7 . . ?
C28 C26 H26 106.7 . . ?
P2 C26 H26 106.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 Ni1 P2 85.95(7) . . ?
C1 Ni1 P1 85.80(7) . . ?
P2 Ni1 P1 171.70(2) . . ?
C1 Ni1 Br1 177.08(6) . . ?
P2 Ni1 Br1 93.382(17) . . ?
P1 Ni1 Br1 94.901(18) . . ?
C7 P1 C17 110.61(10) . . ?
C7 P1 C20 103.34(10) . . ?
C17 P1 C20 107.33(11) . . ?
C7 P1 Ni1 103.18(7) . . ?
C17 P1 Ni1 115.10(7) . . ?
C20 P1 Ni1 116.53(8) . . ?
C11 P2 C26 111.08(11) . . ?
C11 P2 C23 102.16(10) . . ?
C26 P2 C23 107.18(11) . . ?
C11 P2 Ni1 103.40(7) . . ?
C26 P2 Ni1 116.29(8) . . ?
C23 P2 Ni1 115.76(8) . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_CGEL180416026_0m
_database_code_depnum_ccdc_archive 'CCDC 1863422'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C28 H40 N P2, F6 Sb [+ solvent]'
_chemical_formula_sum            'C28 H40 F6 N P2 Sb'
_chemical_formula_weight         688.30

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   14.4344(11)
_cell_length_b                   10.4579(7)
_cell_length_c                   22.2043(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.505(3)
_cell_angle_gamma                90
_cell_volume                     3315.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8140
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.42

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25523
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5790
_reflns_number_gt                4064
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0587P)²] 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         5790
_refine_ls_number_parameters     353
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_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 0.4406(3) 0.1420(4) 0.78868(18) 0.0200(9) Uani 1 1 d . U . . .
C2 C 0.4615(3) 0.1979(4) 0.85004(18) 0.0197(9) Uani 1 1 d . U . . .
C3 C 0.4215(3) 0.1564(4) 0.89911(18) 0.0212(10) Uani 1 1 d . U . . .
C4 C 0.3559(3) 0.0443(4) 0.89377(19) 0.0229(10) Uani 1 1 d . U . . .
C5 C 0.3421(3) -0.0165(4) 0.8298(2) 0.0234(10) Uani 1 1 d . U . . .
C6 C 0.3769(3) 0.0353(4) 0.77873(18) 0.0198(9) Uani 1 1 d . U . . .
C7 C 0.3927(4) -0.0554(4) 0.94240(19) 0.0280(11) Uani 1 1 d . U . . .
H7A H 0.3476 -0.1257 0.9414 0.042 Uiso 1 1 calc R U . . .
H7B H 0.4011 -0.0152 0.9827 0.042 Uiso 1 1 calc R U . . .
H7C H 0.4530 -0.0889 0.9340 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2583(3) 0.0904(5) 0.9058(2) 0.0320(11) Uani 1 1 d . U . . .
H8A H 0.2334 0.1526 0.8746 0.048 Uiso 1 1 calc R U . . .
H8B H 0.2641 0.1305 0.9460 0.048 Uiso 1 1 calc R U . . .
H8C H 0.2158 0.0171 0.9043 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5270(3) 0.2974(4) 0.85336(18) 0.0217(10) Uani 1 1 d . U . . .
C10 C 0.5533(4) 0.3605(4) 0.90782(19) 0.0272(11) Uani 1 1 d . U . . .
H10 H 0.5979 0.4279 0.9111 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5123(4) 0.3220(4) 0.95738(19) 0.0303(11) Uani 1 1 d . U . . .
H11 H 0.5281 0.3653 0.9951 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4495(4) 0.2226(4) 0.95339(19) 0.0271(11) Uani 1 1 d . U . . .
H12 H 0.4242 0.1980 0.9888 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3498(3) -0.0169(4) 0.7191(2) 0.0234(10) Uani 1 1 d . U . . .
C14 C 0.2978(4) -0.1284(4) 0.7154(2) 0.0340(12) Uani 1 1 d . U . . .
H14 H 0.2800 -0.1675 0.6768 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2710(4) -0.1846(5) 0.7666(2) 0.0386(13) Uani 1 1 d . U . . .
H15 H 0.2385 -0.2639 0.7629 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2906(4) -0.1280(4) 0.8218(2) 0.0315(12) Uani 1 1 d . U . . .
H16 H 0.2683 -0.1659 0.8558 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6758(4) 0.2547(4) 0.7747(2) 0.0308(11) Uani 1 1 d . U . . .
H17 H 0.6845 0.2532 0.7309 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6908(4) 0.1198(5) 0.7991(3) 0.0482(15) Uani 1 1 d . U . . .
H18A H 0.7548 0.0924 0.7961 0.072 Uiso 1 1 calc R U . . .
H18B H 0.6462 0.0619 0.7752 0.072 Uiso 1 1 calc R U . . .
H18C H 0.6809 0.1177 0.8419 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7472(4) 0.3463(5) 0.8075(3) 0.0469(14) Uani 1 1 d . U . . .
H19A H 0.7421 0.3472 0.8510 0.070 Uiso 1 1 calc R U . . .
H19B H 0.7356 0.4325 0.7907 0.070 Uiso 1 1 calc R U . . .
H19C H 0.8103 0.3187 0.8019 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5315(4) 0.4575(4) 0.7399(2) 0.0283(11) Uani 1 1 d . U . . .
H20 H 0.5851 0.5164 0.7534 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5255(5) 0.4400(5) 0.6709(2) 0.0493(16) Uani 1 1 d . U . . .
H21A H 0.4778 0.3757 0.6568 0.074 Uiso 1 1 calc R U . . .
H21B H 0.5864 0.4117 0.6613 0.074 Uiso 1 1 calc R U . . .
H21C H 0.5085 0.5215 0.6504 0.074 Uiso 1 1 calc R U . . .
C22 C 0.4442(4) 0.5189(5) 0.7569(2) 0.0378(13) Uani 1 1 d . U . . .
H22A H 0.4344 0.6023 0.7369 0.057 Uiso 1 1 calc R U . . .
H22B H 0.4515 0.5304 0.8012 0.057 Uiso 1 1 calc R U . . .
H22C H 0.3900 0.4638 0.7438 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4926(4) -0.0126(5) 0.6451(2) 0.0367(12) Uani 1 1 d . U . . .
H23 H 0.5274 -0.0128 0.6875 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4867(4) -0.1524(5) 0.6248(3) 0.0570(17) Uani 1 1 d . U . . .
H24A H 0.4510 -0.1584 0.5838 0.085 Uiso 1 1 calc R U . . .
H24B H 0.4553 -0.2024 0.6532 0.085 Uiso 1 1 calc R U . . .
H24C H 0.5500 -0.1860 0.6245 0.085 Uiso 1 1 calc R U . . .
C25 C 0.5508(4) 0.0669(6) 0.6079(3) 0.0538(16) Uani 1 1 d . U . . .
H25A H 0.6154 0.0351 0.6139 0.081 Uiso 1 1 calc R U . . .
H25B H 0.5502 0.1564 0.6209 0.081 Uiso 1 1 calc R U . . .
H25C H 0.5246 0.0607 0.5647 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2932(4) -0.0126(5) 0.5882(2) 0.0342(12) Uani 1 1 d . U . . .
H26 H 0.3000 -0.1077 0.5905 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3158(5) 0.0356(6) 0.5274(2) 0.0544(17) Uani 1 1 d . U . . .
H27A H 0.2699 0.0014 0.4944 0.082 Uiso 1 1 calc R U . . .
H27B H 0.3787 0.0071 0.5220 0.082 Uiso 1 1 calc R U . . .
H27C H 0.3133 0.1292 0.5267 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1939(4) 0.0254(5) 0.5946(3) 0.0446(14) Uani 1 1 d . U . . .
H28A H 0.1883 0.1187 0.5934 0.067 Uiso 1 1 calc R U . . .
H28B H 0.1786 -0.0063 0.6335 0.067 Uiso 1 1 calc R U . . .
H28C H 0.1504 -0.0118 0.5611 0.067 Uiso 1 1 calc R U . . .
F1 F 0.7505(2) 0.8419(3) 0.85001(14) 0.0557(9) Uani 1 1 d . U . . .
F2 F 0.5346(3) 0.6932(3) 0.89413(15) 0.0621(10) Uani 1 1 d . U . . .
F3 F 0.6080(3) 0.9242(3) 0.9015(2) 0.0819(13) Uani 1 1 d . U . . .
F4 F 0.7049(3) 0.7317(4) 0.94857(16) 0.0836(13) Uani 1 1 d . U . . .
F5 F 0.6754(3) 0.6103(3) 0.8443(2) 0.0896(14) Uani 1 1 d . U . . .
F6 F 0.5789(3) 0.8045(5) 0.79511(17) 0.0953(15) Uani 1 1 d . U . . .
N1 N 0.4854(3) 0.1921(3) 0.74704(15) 0.0237(9) Uani 1 1 d . U . . .
P1 P 0.55731(9) 0.30656(11) 0.77820(5) 0.0231(3) Uani 1 1 d . U . . .
P2 P 0.37689(9) 0.06437(11) 0.65012(5) 0.0253(3) Uani 1 1 d . U . . .
Sb1 Sb 0.64140(3) 0.76856(3) 0.87137(2) 0.03723(14) Uani 1 1 d . U . . .


_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 N1 1.313(5) . ?
C1 C6 1.442(6) . ?
C1 C2 1.472(5) . ?
C2 C3 1.377(6) . ?
C2 C9 1.399(6) . ?
C3 C12 1.396(6) . ?
C3 C4 1.501(6) . ?
C4 C7 1.538(6) . ?
C4 C5 1.542(6) . ?
C4 C8 1.549(6) . ?
C5 C16 1.381(6) . ?
C5 C6 1.415(6) . ?
C6 C13 1.433(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.381(6) . ?
C9 P1 1.790(4) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 P2 1.843(4) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.353(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.513(7) . ?
C17 C18 1.515(6) . ?
C17 P1 1.807(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.511(7) . ?
C20 C21 1.533(6) . ?
C20 P1 1.806(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.511(7) . ?
C23 C24 1.528(7) . ?
C23 P2 1.872(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.515(8) . ?
C26 C27 1.520(7) . ?
C26 P2 1.872(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F1 Sb1 1.875(3) . ?
F2 Sb1 1.866(3) . ?
F3 Sb1 1.850(3) . ?
F4 Sb1 1.861(4) . ?
F5 Sb1 1.851(3) . ?
F6 Sb1 1.836(4) . ?
N1 P1 1.666(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 124.7(4) . . ?
N1 C1 C2 116.0(4) . . ?
C6 C1 C2 119.2(4) . . ?
C3 C2 C9 123.5(4) . . ?
C3 C2 C1 123.7(4) . . ?
C9 C2 C1 112.9(4) . . ?
C2 C3 C12 115.2(4) . . ?
C2 C3 C4 121.2(4) . . ?
C12 C3 C4 123.6(4) . . ?
C3 C4 C7 109.0(4) . . ?
C3 C4 C5 112.9(4) . . ?
C7 C4 C5 110.5(3) . . ?
C3 C4 C8 108.8(4) . . ?
C7 C4 C8 108.6(4) . . ?
C5 C4 C8 106.8(4) . . ?
C16 C5 C6 117.9(4) . . ?
C16 C5 C4 117.5(4) . . ?
C6 C5 C4 124.6(4) . . ?
C5 C6 C13 121.0(4) . . ?
C5 C6 C1 117.8(4) . . ?
C13 C6 C1 121.2(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C2 119.9(4) . . ?
C10 C9 P1 135.8(4) . . ?
C2 C9 P1 104.3(3) . . ?
C9 C10 C11 117.5(4) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C3 122.3(4) . . ?
C11 C12 H12 118.9 . . ?
C3 C12 H12 118.9 . . ?
C14 C13 C6 116.6(4) . . ?
C14 C13 P2 121.4(3) . . ?
C6 C13 P2 122.0(3) . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C5 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C5 C16 H16 119.2 . . ?
C19 C17 C18 111.5(4) . . ?
C19 C17 P1 111.8(3) . . ?
C18 C17 P1 110.5(4) . . ?
C19 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
P1 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 112.1(4) . . ?
C22 C20 P1 112.0(3) . . ?
C21 C20 P1 110.1(3) . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
P1 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 112.1(4) . . ?
C25 C23 P2 111.7(4) . . ?
C24 C23 P2 114.7(4) . . ?
C25 C23 H23 105.8 . . ?
C24 C23 H23 105.8 . . ?
P2 C23 H23 105.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 109.1(5) . . ?
C28 C26 P2 109.6(3) . . ?
C27 C26 P2 108.1(4) . . ?
C28 C26 H26 110.0 . . ?
C27 C26 H26 110.0 . . ?
P2 C26 H26 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 P1 109.6(3) . . ?
N1 P1 C9 97.20(19) . . ?
N1 P1 C20 111.1(2) . . ?
C9 P1 C20 115.1(2) . . ?
N1 P1 C17 107.6(2) . . ?
C9 P1 C17 112.8(2) . . ?
C20 P1 C17 111.9(2) . . ?
C13 P2 C23 98.8(2) . . ?
C13 P2 C26 102.6(2) . . ?
C23 P2 C26 104.8(2) . . ?
F6 Sb1 F3 92.0(2) . . ?
F6 Sb1 F5 90.1(2) . . ?
F3 Sb1 F5 177.74(19) . . ?
F6 Sb1 F4 179.8(2) . . ?
F3 Sb1 F4 88.2(2) . . ?
F5 Sb1 F4 89.8(2) . . ?
F6 Sb1 F2 91.32(18) . . ?
F3 Sb1 F2 90.21(15) . . ?
F5 Sb1 F2 88.81(17) . . ?
F4 Sb1 F2 88.71(18) . . ?
F6 Sb1 F1 89.98(17) . . ?
F3 Sb1 F1 90.28(15) . . ?
F5 Sb1 F1 90.65(17) . . ?
F4 Sb1 F1 89.99(17) . . ?
F2 Sb1 F1 178.59(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -179.5(4) . . . . ?
C6 C1 C2 C3 -1.9(7) . . . . ?
N1 C1 C2 C9 0.2(6) . . . . ?
C6 C1 C2 C9 177.7(4) . . . . ?
C9 C2 C3 C12 1.1(7) . . . . ?
C1 C2 C3 C12 -179.3(4) . . . . ?
C9 C2 C3 C4 -176.4(4) . . . . ?
C1 C2 C3 C4 3.2(7) . . . . ?
C2 C3 C4 C7 124.5(4) . . . . ?
C12 C3 C4 C7 -52.8(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C12 C3 C4 C5 -176.1(4) . . . . ?
C2 C3 C4 C8 -117.2(5) . . . . ?
C12 C3 C4 C8 65.5(5) . . . . ?
C3 C4 C5 C16 173.6(4) . . . . ?
C7 C4 C5 C16 51.2(6) . . . . ?
C8 C4 C5 C16 -66.7(5) . . . . ?
C3 C4 C5 C6 -7.6(6) . . . . ?
C7 C4 C5 C6 -130.1(5) . . . . ?
C8 C4 C5 C6 112.0(5) . . . . ?
C16 C5 C6 C13 7.8(7) . . . . ?
C4 C5 C6 C13 -170.9(4) . . . . ?
C16 C5 C6 C1 -172.2(4) . . . . ?
C4 C5 C6 C1 9.1(7) . . . . ?
N1 C1 C6 C5 173.2(4) . . . . ?
C2 C1 C6 C5 -4.1(6) . . . . ?
N1 C1 C6 C13 -6.8(7) . . . . ?
C2 C1 C6 C13 175.9(4) . . . . ?
C3 C2 C9 C10 -1.0(7) . . . . ?
C1 C2 C9 C10 179.4(4) . . . . ?
C3 C2 C9 P1 178.2(4) . . . . ?
C1 C2 C9 P1 -1.4(5) . . . . ?
C2 C9 C10 C11 -0.4(7) . . . . ?
P1 C9 C10 C11 -179.3(4) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 C3 -1.5(8) . . . . ?
C2 C3 C12 C11 0.1(7) . . . . ?
C4 C3 C12 C11 177.6(5) . . . . ?
C5 C6 C13 C14 -7.6(7) . . . . ?
C1 C6 C13 C14 172.3(4) . . . . ?
C5 C6 C13 P2 169.2(4) . . . . ?
C1 C6 C13 P2 -10.9(6) . . . . ?
C6 C13 C14 C15 1.9(7) . . . . ?
P2 C13 C14 C15 -174.9(4) . . . . ?
C13 C14 C15 C16 3.7(9) . . . . ?
C14 C15 C16 C5 -3.6(8) . . . . ?
C6 C5 C16 C15 -2.1(8) . . . . ?
C4 C5 C16 C15 176.7(5) . . . . ?
C6 C1 N1 P1 -176.1(4) . . . . ?
C2 C1 N1 P1 1.3(5) . . . . ?
C1 N1 P1 C9 -1.9(4) . . . . ?
C1 N1 P1 C20 -122.4(3) . . . . ?
C1 N1 P1 C17 114.8(3) . . . . ?
C10 C9 P1 N1 -179.1(5) . . . . ?
C2 C9 P1 N1 1.9(3) . . . . ?
C10 C9 P1 C20 -61.7(6) . . . . ?
C2 C9 P1 C20 119.3(3) . . . . ?
C10 C9 P1 C17 68.4(5) . . . . ?
C2 C9 P1 C17 -110.6(3) . . . . ?
C22 C20 P1 N1 75.5(4) . . . . ?
C21 C20 P1 N1 -49.9(4) . . . . ?
C22 C20 P1 C9 -33.7(4) . . . . ?
C21 C20 P1 C9 -159.2(4) . . . . ?
C22 C20 P1 C17 -164.3(3) . . . . ?
C21 C20 P1 C17 70.3(4) . . . . ?
C19 C17 P1 N1 -174.5(3) . . . . ?
C18 C17 P1 N1 -49.6(4) . . . . ?
C19 C17 P1 C9 -68.5(4) . . . . ?
C18 C17 P1 C9 56.4(4) . . . . ?
C19 C17 P1 C20 63.2(4) . . . . ?
C18 C17 P1 C20 -171.9(3) . . . . ?
C14 C13 P2 C23 -92.4(4) . . . . ?
C6 C13 P2 C23 90.9(4) . . . . ?
C14 C13 P2 C26 15.0(5) . . . . ?
C6 C13 P2 C26 -161.6(4) . . . . ?
C25 C23 P2 C13 -158.5(4) . . . . ?
C24 C23 P2 C13 72.5(4) . . . . ?
C25 C23 P2 C26 95.8(4) . . . . ?
C24 C23 P2 C26 -33.2(5) . . . . ?
C28 C26 P2 C13 67.6(4) . . . . ?
C27 C26 P2 C13 -173.7(4) . . . . ?
C28 C26 P2 C23 170.3(4) . . . . ?
C27 C26 P2 C23 -70.9(4) . . . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_CGEL180219020_0m
_database_code_depnum_ccdc_archive 'CCDC 1863421'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-11-07 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         'C28 H45 N2 Ni P2, F6 Sb'
_chemical_formula_sum            'C28 H45 F6 N2 Ni P2 Sb'
_chemical_formula_weight         766.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.9965(3)
_cell_length_b                   16.1517(4)
_cell_length_c                   18.8351(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.9790(10)
_cell_angle_gamma                90
_cell_volume                     3272.49(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33471
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5713
_reflns_number_gt                4715
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_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)+(0.0377P)²+4.4682P] 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         5713
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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 0.6621(3) 0.62005(19) 0.38344(16) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.6709(3) 0.6271(2) 0.46381(17) 0.0224(7) Uani 1 1 d . . . . .
C3 C 0.7123(3) 0.5588(2) 0.50818(17) 0.0235(7) Uani 1 1 d . . . . .
C4 C 0.7428(3) 0.4778(2) 0.47378(18) 0.0252(7) Uani 1 1 d . . . . .
C5 C 0.8038(3) 0.4974(2) 0.40988(17) 0.0237(7) Uani 1 1 d . . . . .
C6 C 0.7624(3) 0.5662(2) 0.36582(16) 0.0207(7) Uani 1 1 d . . . . .
C7 C 0.6425(3) 0.7018(2) 0.49222(17) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.6537(3) 0.7096(2) 0.56734(18) 0.0297(8) Uani 1 1 d . . . . .
H8 H 0.6353 0.7596 0.5872 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6922(3) 0.6428(2) 0.61155(18) 0.0310(8) Uani 1 1 d . . . . .
H9 H 0.6985 0.6475 0.6614 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7216(3) 0.5686(2) 0.58248(18) 0.0283(8) Uani 1 1 d . . . . .
H10 H 0.7483 0.5242 0.6133 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8156(3) 0.5865(2) 0.30702(17) 0.0243(7) Uani 1 1 d . . . . .
C12 C 0.9082(3) 0.5369(2) 0.29006(19) 0.0290(8) Uani 1 1 d . . . . .
H12 H 0.9424 0.5491 0.2501 0.035 Uiso 1 1 calc R U . . .
C13 C 0.9494(3) 0.4692(2) 0.3330(2) 0.0302(8) Uani 1 1 d . . . . .
H13 H 1.0121 0.4361 0.3219 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8987(3) 0.4497(2) 0.39242(19) 0.0281(8) Uani 1 1 d . . . . .
H14 H 0.9285 0.4041 0.4210 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6190(3) 0.4307(2) 0.44542(19) 0.0297(8) Uani 1 1 d . . . . .
H15A H 0.5676 0.4623 0.4076 0.044 Uiso 1 1 calc R U . . .
H15B H 0.5764 0.4228 0.4845 0.044 Uiso 1 1 calc R U . . .
H15C H 0.6366 0.3778 0.4266 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8258(4) 0.4207(2) 0.52884(19) 0.0314(8) Uani 1 1 d . . . . .
H16A H 0.8372 0.3690 0.5059 0.047 Uiso 1 1 calc R U . . .
H16B H 0.7869 0.4109 0.5692 0.047 Uiso 1 1 calc R U . . .
H16C H 0.9051 0.4466 0.5457 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7057(4) 0.8704(2) 0.46370(19) 0.0345(9) Uani 1 1 d . . . . .
H17 H 0.6875 0.8835 0.5112 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8420(4) 0.8461(3) 0.4755(2) 0.0488(11) Uani 1 1 d . . . . .
H18A H 0.8637 0.8359 0.4295 0.073 Uiso 1 1 calc R U . . .
H18B H 0.8561 0.7969 0.5046 0.073 Uiso 1 1 calc R U . . .
H18C H 0.8925 0.8903 0.4999 0.073 Uiso 1 1 calc R U . . .
C19 C 0.6760(5) 0.9464(2) 0.4162(2) 0.0474(11) Uani 1 1 d . . . . .
H19A H 0.7303 0.9908 0.4364 0.071 Uiso 1 1 calc R U . . .
H19B H 0.5913 0.9624 0.4140 0.071 Uiso 1 1 calc R U . . .
H19C H 0.6877 0.9340 0.3682 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4470(3) 0.8217(2) 0.42910(18) 0.0287(8) Uani 1 1 d . . . . .
H20 H 0.4273 0.8658 0.3928 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4313(4) 0.8590(3) 0.5011(2) 0.0447(11) Uani 1 1 d . . . . .
H21A H 0.3484 0.8801 0.4962 0.067 Uiso 1 1 calc R U . . .
H21B H 0.4899 0.9032 0.5145 0.067 Uiso 1 1 calc R U . . .
H21C H 0.4459 0.8171 0.5381 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3517(4) 0.7534(3) 0.4055(2) 0.0415(10) Uani 1 1 d . . . . .
H22A H 0.3671 0.7087 0.4399 0.062 Uiso 1 1 calc R U . . .
H22B H 0.3584 0.7334 0.3585 0.062 Uiso 1 1 calc R U . . .
H22C H 0.2697 0.7749 0.4034 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8967(3) 0.7471(2) 0.2615(2) 0.0362(9) Uani 1 1 d . . . . .
H23 H 0.9301 0.7314 0.2190 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9974(4) 0.7350(3) 0.3271(3) 0.0599(13) Uani 1 1 d . . . . .
H24A H 1.0612 0.7757 0.3276 0.090 Uiso 1 1 calc R U . . .
H24B H 1.0321 0.6806 0.3261 0.090 Uiso 1 1 calc R U . . .
H24C H 0.9636 0.7409 0.3699 0.090 Uiso 1 1 calc R U . . .
C25 C 0.8575(4) 0.8385(2) 0.2523(2) 0.0447(10) Uani 1 1 d . . . . .
H25A H 0.8289 0.8567 0.2945 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7918 0.8445 0.2102 0.067 Uiso 1 1 calc R U . . .
H25C H 0.9274 0.8715 0.2465 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7145(4) 0.6456(2) 0.16533(18) 0.0304(8) Uani 1 1 d . . . . .
H26 H 0.7877 0.6186 0.1536 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6762(4) 0.7160(3) 0.1115(2) 0.0456(11) Uani 1 1 d . . . . .
H27A H 0.6537 0.6938 0.0633 0.068 Uiso 1 1 calc R U . . .
H27B H 0.7444 0.7538 0.1143 0.068 Uiso 1 1 calc R U . . .
H27C H 0.6064 0.7447 0.1231 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6116(4) 0.5820(3) 0.1574(2) 0.0373(9) Uani 1 1 d . . . . .
H28A H 0.5392 0.6068 0.1695 0.056 Uiso 1 1 calc R U . . .
H28B H 0.6385 0.5364 0.1894 0.056 Uiso 1 1 calc R U . . .
H28C H 0.5919 0.5625 0.1082 0.056 Uiso 1 1 calc R U . . .
F1 F 0.1532(2) 0.44777(14) 0.22510(11) 0.0456(6) Uani 1 1 d . . . . .
F2 F 0.3888(2) 0.49000(14) 0.23384(12) 0.0427(5) Uani 1 1 d . . . . .
F3 F 0.3167(2) 0.63718(13) 0.17671(12) 0.0406(5) Uani 1 1 d . . . . .
F4 F 0.2442(2) 0.58458(15) 0.29331(11) 0.0441(6) Uani 1 1 d . . . . .
F5 F 0.2285(3) 0.49930(17) 0.10782(11) 0.0600(8) Uani 1 1 d . . . . .
F6 F 0.0826(2) 0.59488(18) 0.16813(14) 0.0615(8) Uani 1 1 d . . . . .
N1 N 0.5398(3) 0.60332(17) 0.34104(14) 0.0234(6) Uani 1 1 d . . . . .
H1A H 0.4771 0.6029 0.3643 0.028 Uiso 1 1 calc R U . . .
H1B H 0.5336 0.5658 0.3058 0.028 Uiso 1 1 calc R U . . .
N2 N 0.4889(3) 0.77960(18) 0.25052(15) 0.0322(7) Uani 1 1 d . . . . .
H2A H 0.4347 0.7444 0.2248 0.048 Uiso 1 1 calc R U . . .
H2B H 0.5281 0.8071 0.2209 0.048 Uiso 1 1 calc R U . . .
H2C H 0.4488 0.8153 0.2734 0.048 Uiso 1 1 calc R U . . .
Ni1 Ni 0.61383(4) 0.71624(3) 0.32382(2) 0.02129(11) Uani 1 1 d . . . . .
P1 P 0.60400(8) 0.78353(5) 0.42479(4) 0.02252(19) Uani 1 1 d . . . . .
P2 P 0.75677(8) 0.68213(6) 0.26133(4) 0.0232(2) Uani 1 1 d . . . . .
Sb1 Sb 0.23584(2) 0.54189(2) 0.20007(2) 0.02885(9) 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 N1 1.441(4) . ?
C1 C6 1.495(4) . ?
C1 C2 1.501(4) . ?
C1 Ni1 1.926(3) . ?
C2 C7 1.383(5) . ?
C2 C3 1.401(5) . ?
C3 C10 1.391(5) . ?
C3 C4 1.528(5) . ?
C4 C5 1.528(5) . ?
C4 C16 1.538(5) . ?
C4 C15 1.554(5) . ?
C5 C14 1.390(5) . ?
C5 C6 1.406(5) . ?
C6 C11 1.394(5) . ?
C7 C8 1.400(5) . ?
C7 P1 1.819(3) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 P2 1.820(3) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.514(5) . ?
C17 C18 1.521(6) . ?
C17 P1 1.848(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.523(5) . ?
C20 C21 1.526(5) . ?
C20 P1 1.851(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.491(6) . ?
C23 C25 1.537(6) . ?
C23 P2 1.862(4) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.512(5) . ?
C26 C27 1.522(5) . ?
C26 P2 1.867(3) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
F1 Sb1 1.880(2) . ?
F2 Sb1 1.869(2) . ?
F3 Sb1 1.875(2) . ?
F4 Sb1 1.871(2) . ?
F5 Sb1 1.855(2) . ?
F6 Sb1 1.874(2) . ?
N1 Ni1 2.050(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 Ni1 2.013(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
Ni1 P1 2.2124(9) . ?
Ni1 P2 2.2199(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
N1 C1 C6 114.5(3) . . ?
N1 C1 C2 115.5(3) . . ?
C6 C1 C2 111.8(3) . . ?
N1 C1 Ni1 73.45(17) . . ?
C6 C1 Ni1 117.8(2) . . ?
C2 C1 Ni1 118.6(2) . . ?
C7 C2 C3 121.9(3) . . ?
C7 C2 C1 118.9(3) . . ?
C3 C2 C1 119.1(3) . . ?
C10 C3 C2 117.3(3) . . ?
C10 C3 C4 123.1(3) . . ?
C2 C3 C4 119.6(3) . . ?
C3 C4 C5 109.1(3) . . ?
C3 C4 C16 112.3(3) . . ?
C5 C4 C16 111.0(3) . . ?
C3 C4 C15 108.2(3) . . ?
C5 C4 C15 109.1(3) . . ?
C16 C4 C15 107.0(3) . . ?
C14 C5 C6 117.8(3) . . ?
C14 C5 C4 123.0(3) . . ?
C6 C5 C4 119.2(3) . . ?
C11 C6 C5 121.1(3) . . ?
C11 C6 C1 119.3(3) . . ?
C5 C6 C1 119.5(3) . . ?
C2 C7 C8 119.3(3) . . ?
C2 C7 P1 113.7(2) . . ?
C8 C7 P1 126.9(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C3 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C3 C10 H10 119.3 . . ?
C12 C11 C6 119.8(3) . . ?
C12 C11 P2 126.0(3) . . ?
C6 C11 P2 114.1(2) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C5 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C5 C14 H14 119.6 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 112.3(4) . . ?
C19 C17 P1 110.1(3) . . ?
C18 C17 P1 111.1(3) . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
P1 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.3(3) . . ?
C22 C20 P1 109.7(2) . . ?
C21 C20 P1 116.7(3) . . ?
C22 C20 H20 106.5 . . ?
C21 C20 H20 106.5 . . ?
P1 C20 H20 106.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 111.2(4) . . ?
C24 C23 P2 113.5(3) . . ?
C25 C23 P2 109.2(3) . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
P2 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 110.1(3) . . ?
C28 C26 P2 110.0(2) . . ?
C27 C26 P2 112.8(3) . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
P2 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 Ni1 64.21(16) . . ?
C1 N1 H1A 117.3 . . ?
Ni1 N1 H1A 117.3 . . ?
C1 N1 H1B 117.3 . . ?
Ni1 N1 H1B 117.3 . . ?
H1A N1 H1B 114.4 . . ?
Ni1 N2 H2A 109.5 . . ?
Ni1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Ni1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 Ni1 N2 151.20(13) . . ?
C1 Ni1 N1 42.33(12) . . ?
N2 Ni1 N1 108.89(12) . . ?
C1 Ni1 P1 87.24(10) . . ?
N2 Ni1 P1 101.05(9) . . ?
N1 Ni1 P1 102.07(8) . . ?
C1 Ni1 P2 88.22(10) . . ?
N2 Ni1 P2 102.70(9) . . ?
N1 Ni1 P2 102.20(8) . . ?
P1 Ni1 P2 138.08(4) . . ?
C7 P1 C17 103.85(16) . . ?
C7 P1 C20 107.17(16) . . ?
C17 P1 C20 102.88(17) . . ?
C7 P1 Ni1 101.42(11) . . ?
C17 P1 Ni1 125.47(12) . . ?
C20 P1 Ni1 114.45(12) . . ?
C11 P2 C23 105.38(17) . . ?
C11 P2 C26 100.53(16) . . ?
C23 P2 C26 102.65(17) . . ?
C11 P2 Ni1 100.43(11) . . ?
C23 P2 Ni1 122.34(13) . . ?
C26 P2 Ni1 122.06(12) . . ?
F5 Sb1 F2 90.79(12) . . ?
F5 Sb1 F4 179.67(13) . . ?
F2 Sb1 F4 88.88(10) . . ?
F5 Sb1 F6 90.41(13) . . ?
F2 Sb1 F6 178.81(11) . . ?
F4 Sb1 F6 89.93(12) . . ?
F5 Sb1 F3 90.87(10) . . ?
F2 Sb1 F3 90.61(10) . . ?
F4 Sb1 F3 89.11(10) . . ?
F6 Sb1 F3 89.34(11) . . ?
F5 Sb1 F1 90.32(10) . . ?
F2 Sb1 F1 90.00(10) . . ?
F4 Sb1 F1 89.71(10) . . ?
F6 Sb1 F1 90.03(11) . . ?
F3 Sb1 F1 178.66(10) . . ?

_refine_diff_density_max         1.322
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.081

