# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_psc101_0m
_database_code_depnum_ccdc_archive 'CCDC 2284773'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Br Co N2 P2, Br3 Co, C H2 Cl2'
_chemical_formula_sum            'C31 H40 Br4 Cl2 Co2 N2 P2'
_chemical_formula_weight         1010.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6902(18)
_cell_length_b                   13.315(2)
_cell_length_c                   14.484(2)
_cell_angle_alpha                109.871(4)
_cell_angle_beta                 100.733(4)
_cell_angle_gamma                109.062(4)
_cell_volume                     1888.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      23.401
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0990 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7881.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_min         1.586
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4773
_reflns_number_total             7180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+10.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00X(H00X), C00M(H00M), C010(H010), C011(H011)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00P(H00P), C00Q(H00Q), C00T(H00T), C00V(H00V), C00U(H00U),
 C00O(H00O), C00N(H00N), C00H(H00J), C00I(H00K)
2.d Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C00S(H00D,H00E,H00F), C00W(H00G,H00H,H00I), C012(H01A,
 H01B,H01C), C013(H01D,H01E,H01F), C014(H01G,H01H,H01I), C015(H01J,H01K,H01L),
 C016(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.14457(7) 0.67103(6) 0.30570(6) 0.0237(2) Uani 1 1 d . . . . .
Br02 Br 0.56035(9) 0.30842(7) 0.13569(7) 0.0402(2) Uani 1 1 d . . . . .
Br04 Br 0.35952(12) -0.04939(9) 0.04789(8) 0.0574(3) Uani 1 1 d . . . . .
Br05 Br 0.30176(10) 0.09724(11) -0.14992(8) 0.0661(4) Uani 1 1 d . . . . .
Co1 Co 0.27914(9) 0.56607(8) 0.34579(7) 0.0177(2) Uani 1 1 d . . . . .
Co06 Co 0.46206(12) 0.11288(10) -0.00564(9) 0.0377(3) Uani 1 1 d . . . . .
P1 P 0.43612(18) 0.63952(16) 0.28676(14) 0.0219(4) Uani 1 1 d . . . . .
P2 P 0.14525(19) 0.37975(17) 0.22540(14) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.3854(5) 0.7070(5) 0.4740(4) 0.0194(13) Uani 1 1 d . . . . .
N2 N 0.2028(5) 0.5205(5) 0.4409(4) 0.0179(13) Uani 1 1 d . . . . .
C00Y C 0.6741(7) 0.9932(7) 0.4825(7) 0.035(2) Uani 1 1 d . . . . .
H00Y H 0.737113 1.059421 0.481900 0.042 Uiso 1 1 calc R U . . .
C00X C 0.5584(7) 0.5813(7) 0.3067(6) 0.0276(17) Uani 1 1 d . . . . .
H00X H 0.518008 0.495494 0.258065 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.5923(8) 0.5921(8) 0.4190(7) 0.039(2) Uani 1 1 d . . . . .
H00A H 0.643381 0.675072 0.468235 0.058 Uiso 1 1 calc R U . . .
H00B H 0.641874 0.546709 0.426061 0.058 Uiso 1 1 calc R U . . .
H00C H 0.513055 0.561376 0.434062 0.058 Uiso 1 1 calc R U . . .
C00R C 0.0683(7) 0.3261(6) 0.3095(6) 0.0264(17) Uani 1 1 d . . . . .
C00P C 0.6450(7) 1.0034(7) 0.5711(6) 0.0301(18) Uani 1 1 d . . . . .
H00P H 0.690979 1.075144 0.632574 0.036 Uiso 1 1 calc R U . . .
C00S C 0.3928(8) 0.5338(7) 0.0735(6) 0.035(2) Uani 1 1 d . . . . .
H00D H 0.462650 0.509327 0.084983 0.052 Uiso 1 1 calc R U . . .
H00E H 0.379660 0.541194 0.007715 0.052 Uiso 1 1 calc R U . . .
H00F H 0.313682 0.474646 0.070282 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.1082(7) 0.4729(7) 0.5916(6) 0.0255(17) Uani 1 1 d . . . . .
H00Q H 0.075347 0.458180 0.643201 0.031 Uiso 1 1 calc R U . . .
C00T C -0.0749(8) 0.1868(7) 0.3546(7) 0.040(2) Uani 1 1 d . . . . .
H00T H -0.138405 0.109730 0.333659 0.048 Uiso 1 1 calc R U . . .
C00V C -0.0324(8) 0.2666(7) 0.4553(7) 0.0332(19) Uani 1 1 d . . . . .
H00V H -0.065918 0.244502 0.503813 0.040 Uiso 1 1 calc R U . . .
C00M C 0.4277(7) 0.6527(7) 0.1633(6) 0.0264(17) Uani 1 1 d . . . . .
H00M H 0.515983 0.706341 0.172017 0.032 Uiso 1 1 calc R U . . .
C00U C -0.0270(8) 0.2158(7) 0.2804(6) 0.035(2) Uani 1 1 d . . . . .
H00U H -0.060349 0.159043 0.209800 0.042 Uiso 1 1 calc R U . . .
C00O C 0.4120(7) 0.8161(6) 0.6535(6) 0.0283(18) Uani 1 1 d . . . . .
H00O H 0.384901 0.818722 0.711822 0.034 Uiso 1 1 calc R U . . .
C00N C 0.5094(8) 0.9112(7) 0.6597(6) 0.0308(19) Uani 1 1 d . . . . .
H00N H 0.552181 0.980080 0.723817 0.037 Uiso 1 1 calc R U . . .
C00W C 0.3401(8) 0.7095(7) 0.1403(6) 0.0325(19) Uani 1 1 d . . . . .
H00G H 0.251604 0.658036 0.128498 0.049 Uiso 1 1 calc R U . . .
H00H H 0.344754 0.721912 0.077933 0.049 Uiso 1 1 calc R U . . .
H00I H 0.367092 0.785503 0.199615 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2463(6) 0.6026(6) 0.5395(5) 0.0184(15) Uani 1 1 d . . . . .
C00G C 0.5171(7) 0.7896(6) 0.3890(6) 0.0210(16) Uani 1 1 d . . . . .
C00E C 0.1099(6) 0.4106(6) 0.4140(5) 0.0179(15) Uani 1 1 d . . . . .
C00H C 0.1998(7) 0.5801(7) 0.6158(5) 0.0224(16) Uani 1 1 d . . . . .
H00J H 0.232669 0.640250 0.684910 0.027 Uiso 1 1 calc R U . . .
C00F C 0.4836(6) 0.8032(6) 0.4800(5) 0.0207(16) Uani 1 1 d . . . . .
C00L C 0.5484(7) 0.9095(6) 0.5720(5) 0.0234(16) Uani 1 1 d . . . . .
C00J C 0.0616(7) 0.3827(6) 0.4892(6) 0.0219(16) Uani 1 1 d . . . . .
C00I C 0.6117(7) 0.8850(7) 0.3908(6) 0.0281(18) Uani 1 1 d . . . . .
H00K H 0.635518 0.878697 0.330520 0.034 Uiso 1 1 calc R U . . .
C1 C 0.3520(7) 0.7134(6) 0.5583(5) 0.0198(15) Uani 1 1 d . . . . .
C010 C 0.0072(7) 0.3349(7) 0.1107(6) 0.0305(18) Uani 1 1 d . . . . .
H010 H -0.035072 0.246893 0.078232 0.037 Uiso 1 1 calc R U . . .
C011 C 0.2301(8) 0.2867(7) 0.1824(6) 0.0325(19) Uani 1 1 d . . . . .
H011 H 0.291602 0.326108 0.152630 0.039 Uiso 1 1 calc R U . . .
C012 C 0.1448(9) 0.1612(7) 0.0985(7) 0.044(2) Uani 1 1 d . . . . .
H01A H 0.077584 0.122307 0.122268 0.066 Uiso 1 1 calc R U . . .
H01B H 0.197080 0.116856 0.085333 0.066 Uiso 1 1 calc R U . . .
H01C H 0.105075 0.163950 0.034061 0.066 Uiso 1 1 calc R U . . .
C013 C -0.0943(8) 0.3749(8) 0.1364(6) 0.041(2) Uani 1 1 d . . . . .
H01D H -0.116331 0.355263 0.192045 0.061 Uiso 1 1 calc R U . . .
H01E H -0.171126 0.335122 0.074293 0.061 Uiso 1 1 calc R U . . .
H01F H -0.061567 0.460301 0.159586 0.061 Uiso 1 1 calc R U . . .
C014 C 0.3091(8) 0.2832(8) 0.2759(7) 0.039(2) Uani 1 1 d . . . . .
H01G H 0.363978 0.363847 0.328978 0.058 Uiso 1 1 calc R U . . .
H01H H 0.362731 0.242735 0.254463 0.058 Uiso 1 1 calc R U . . .
H01I H 0.251589 0.240899 0.304679 0.058 Uiso 1 1 calc R U . . .
C015 C 0.6774(8) 0.6392(8) 0.2836(7) 0.041(2) Uani 1 1 d . . . . .
H01J H 0.652670 0.632099 0.212406 0.062 Uiso 1 1 calc R U . . .
H01K H 0.734585 0.600405 0.290547 0.062 Uiso 1 1 calc R U . . .
H01L H 0.721973 0.722704 0.332893 0.062 Uiso 1 1 calc R U . . .
C016 C 0.0481(8) 0.3690(8) 0.0280(6) 0.040(2) Uani 1 1 d . . . . .
H01M H 0.091633 0.455001 0.056356 0.060 Uiso 1 1 calc R U . . .
H01N H -0.027887 0.339278 -0.032667 0.060 Uiso 1 1 calc R U . . .
H01O H 0.106780 0.334729 0.006982 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0137(4) 0.9290(4) 0.3744(3) 0.0964(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0936(4) 0.9353(3) 0.2054(3) 0.1044(14) Uani 1 1 d . . . . .
C3 C -0.0129(13) 0.8534(11) 0.2474(9) 0.074(4) Uani 1 1 d . . . . .
H3A H 0.006586 0.785751 0.245107 0.088 Uiso 1 1 calc R U . . .
H3B H -0.100438 0.821093 0.197495 0.088 Uiso 1 1 calc R 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
Br01 Co1 2.5323(12) . ?
Br02 Co06 2.4157(14) . ?
Br04 Co06 2.5494(15) . ?
Br04 Co06 2.5914(18) 2_655 ?
Br05 Co06 2.4316(16) . ?
Co1 P1 2.244(2) . ?
Co1 P2 2.270(2) . ?
Co1 N1 1.940(6) . ?
Co1 N2 1.932(6) . ?
P1 C00X 1.858(8) . ?
P1 C00M 1.843(7) . ?
P1 C00G 1.820(7) . ?
P2 C00R 1.840(7) . ?
P2 C010 1.849(8) . ?
P2 C011 1.848(8) . ?
N1 C00F 1.375(9) . ?
N1 C1 1.333(9) . ?
N2 C10 1.341(9) . ?
N2 C00E 1.375(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C00P 1.362(12) . ?
C00Y C00I 1.423(11) . ?
C00X H00X 1.0000 . ?
C00X C00Z 1.546(11) . ?
C00X C015 1.513(11) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00R C00U 1.383(10) . ?
C00R C00E 1.415(10) . ?
C00P H00P 0.9500 . ?
C00P C00L 1.391(10) . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00S C00M 1.532(11) . ?
C00Q H00Q 0.9500 . ?
C00Q C00H 1.353(10) . ?
C00Q C00J 1.414(10) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.354(11) . ?
C00T C00U 1.409(11) . ?
C00V H00V 0.9500 . ?
C00V C00J 1.418(10) . ?
C00M H00M 1.0000 . ?
C00M C00W 1.511(11) . ?
C00U H00U 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00N 1.360(11) . ?
C00O C1 1.413(10) . ?
C00N H00N 0.9500 . ?
C00N C00L 1.422(11) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C10 C00H 1.396(10) . ?
C10 C1 1.479(9) . ?
C00G C00F 1.414(10) . ?
C00G C00I 1.373(10) . ?
C00E C00J 1.418(9) . ?
C00H H00J 0.9500 . ?
C00F C00L 1.413(10) . ?
C00I H00K 0.9500 . ?
C010 H010 1.0000 . ?
C010 C013 1.507(11) . ?
C010 C016 1.520(11) . ?
C011 H011 1.0000 . ?
C011 C012 1.531(11) . ?
C011 C014 1.514(11) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 H01J 0.9800 . ?
C015 H01K 0.9800 . ?
C015 H01L 0.9800 . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
Cl1 C3 1.776(12) . ?
Cl2 C3 1.719(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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
Co06 Br04 Co06 84.16(5) . 2_655 ?
P1 Co1 Br01 98.21(6) . . ?
P1 Co1 P2 108.49(8) . . ?
P2 Co1 Br01 98.95(7) . . ?
N1 Co1 Br01 88.20(18) . . ?
N1 Co1 P1 83.44(17) . . ?
N1 Co1 P2 164.85(17) . . ?
N2 Co1 Br01 97.25(17) . . ?
N2 Co1 P1 157.51(18) . . ?
N2 Co1 P2 85.02(17) . . ?
N2 Co1 N1 80.8(2) . . ?
Br02 Co06 Br04 109.10(6) . 2_655 ?
Br02 Co06 Br04 113.72(6) . . ?
Br02 Co06 Br05 111.43(6) . . ?
Br04 Co06 Br04 95.84(5) . 2_655 ?
Br05 Co06 Br04 117.14(6) . 2_655 ?
Br05 Co06 Br04 108.86(6) . . ?
C00X P1 Co1 110.1(2) . . ?
C00M P1 Co1 130.5(3) . . ?
C00M P1 C00X 105.4(3) . . ?
C00G P1 Co1 99.3(2) . . ?
C00G P1 C00X 102.2(4) . . ?
C00G P1 C00M 105.8(3) . . ?
C00R P2 Co1 98.7(2) . . ?
C00R P2 C010 103.0(4) . . ?
C00R P2 C011 104.8(4) . . ?
C010 P2 Co1 127.0(3) . . ?
C011 P2 Co1 113.3(3) . . ?
C011 P2 C010 106.9(4) . . ?
C00F N1 Co1 123.8(5) . . ?
C1 N1 Co1 116.8(4) . . ?
C1 N1 C00F 119.1(6) . . ?
C10 N2 Co1 116.6(4) . . ?
C10 N2 C00E 119.1(6) . . ?
C00E N2 Co1 124.3(5) . . ?
C00P C00Y H00Y 119.5 . . ?
C00P C00Y C00I 121.0(7) . . ?
C00I C00Y H00Y 119.5 . . ?
P1 C00X H00X 107.6 . . ?
C00Z C00X P1 108.6(5) . . ?
C00Z C00X H00X 107.6 . . ?
C015 C00X P1 113.8(6) . . ?
C015 C00X H00X 107.6 . . ?
C015 C00X C00Z 111.4(7) . . ?
C00X C00Z H00A 109.5 . . ?
C00X C00Z H00B 109.5 . . ?
C00X C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00U C00R P2 127.1(6) . . ?
C00U C00R C00E 118.1(7) . . ?
C00E C00R P2 114.8(5) . . ?
C00Y C00P H00P 119.8 . . ?
C00Y C00P C00L 120.4(7) . . ?
C00L C00P H00P 119.8 . . ?
H00D C00S H00E 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
C00M C00S H00D 109.5 . . ?
C00M C00S H00E 109.5 . . ?
C00M C00S H00F 109.5 . . ?
C00H C00Q H00Q 120.1 . . ?
C00H C00Q C00J 119.8(7) . . ?
C00J C00Q H00Q 120.1 . . ?
C00V C00T H00T 119.3 . . ?
C00V C00T C00U 121.3(7) . . ?
C00U C00T H00T 119.3 . . ?
C00T C00V H00V 119.6 . . ?
C00T C00V C00J 120.9(7) . . ?
C00J C00V H00V 119.6 . . ?
P1 C00M H00M 106.9 . . ?
C00S C00M P1 111.1(5) . . ?
C00S C00M H00M 106.9 . . ?
C00W C00M P1 112.0(5) . . ?
C00W C00M C00S 112.7(7) . . ?
C00W C00M H00M 106.9 . . ?
C00R C00U C00T 120.5(7) . . ?
C00R C00U H00U 119.7 . . ?
C00T C00U H00U 119.7 . . ?
C00N C00O H00O 120.8 . . ?
C00N C00O C1 118.5(7) . . ?
C1 C00O H00O 120.8 . . ?
C00O C00N H00N 119.3 . . ?
C00O C00N C00L 121.3(7) . . ?
C00L C00N H00N 119.3 . . ?
C00M C00W H00G 109.5 . . ?
C00M C00W H00H 109.5 . . ?
C00M C00W H00I 109.5 . . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
N2 C10 C00H 122.0(6) . . ?
N2 C10 C1 112.9(6) . . ?
C00H C10 C1 125.0(6) . . ?
C00F C00G P1 113.6(5) . . ?
C00I C00G P1 128.1(6) . . ?
C00I C00G C00F 118.0(7) . . ?
N2 C00E C00R 117.2(6) . . ?
N2 C00E C00J 120.9(6) . . ?
C00R C00E C00J 121.8(6) . . ?
C00Q C00H C10 120.2(7) . . ?
C00Q C00H H00J 119.9 . . ?
C10 C00H H00J 119.9 . . ?
N1 C00F C00G 116.3(6) . . ?
N1 C00F C00L 122.1(7) . . ?
C00L C00F C00G 121.6(6) . . ?
C00P C00L C00N 125.0(7) . . ?
C00P C00L C00F 118.5(7) . . ?
C00F C00L C00N 116.5(7) . . ?
C00Q C00J C00V 124.8(7) . . ?
C00Q C00J C00E 117.9(6) . . ?
C00E C00J C00V 117.3(7) . . ?
C00Y C00I H00K 119.9 . . ?
C00G C00I C00Y 120.3(7) . . ?
C00G C00I H00K 119.9 . . ?
N1 C1 C00O 122.6(6) . . ?
N1 C1 C10 112.4(6) . . ?
C00O C1 C10 125.0(6) . . ?
P2 C010 H010 106.1 . . ?
C013 C010 P2 114.4(5) . . ?
C013 C010 H010 106.1 . . ?
C013 C010 C016 110.9(7) . . ?
C016 C010 P2 112.6(5) . . ?
C016 C010 H010 106.1 . . ?
P2 C011 H011 107.2 . . ?
C012 C011 P2 115.5(6) . . ?
C012 C011 H011 107.2 . . ?
C014 C011 P2 109.5(6) . . ?
C014 C011 H011 107.2 . . ?
C014 C011 C012 109.9(7) . . ?
C011 C012 H01A 109.5 . . ?
C011 C012 H01B 109.5 . . ?
C011 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C010 C013 H01D 109.5 . . ?
C010 C013 H01E 109.5 . . ?
C010 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C011 C014 H01G 109.5 . . ?
C011 C014 H01H 109.5 . . ?
C011 C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C00X C015 H01J 109.5 . . ?
C00X C015 H01K 109.5 . . ?
C00X C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C010 C016 H01M 109.5 . . ?
C010 C016 H01N 109.5 . . ?
C010 C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
Cl1 C3 H3A 108.3 . . ?
Cl1 C3 H3B 108.3 . . ?
Cl2 C3 Cl1 116.0(7) . . ?
Cl2 C3 H3A 108.3 . . ?
Cl2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C00X C00Z -46.9(6) . . . . ?
Co1 P1 C00X C015 -171.7(5) . . . . ?
Co1 P1 C00M C00S -76.8(6) . . . . ?
Co1 P1 C00M C00W 50.3(7) . . . . ?
Co1 P1 C00G C00F 16.2(5) . . . . ?
Co1 P1 C00G C00I -169.8(6) . . . . ?
Co1 P2 C00R C00U 178.8(7) . . . . ?
Co1 P2 C00R C00E 1.3(6) . . . . ?
Co1 P2 C010 C013 -58.5(7) . . . . ?
Co1 P2 C010 C016 69.3(7) . . . . ?
Co1 P2 C011 C012 -178.1(5) . . . . ?
Co1 P2 C011 C014 57.2(6) . . . . ?
Co1 N1 C00F C00G -8.4(9) . . . . ?
Co1 N1 C00F C00L 172.1(5) . . . . ?
Co1 N1 C1 C00O -172.8(6) . . . . ?
Co1 N1 C1 C10 6.7(8) . . . . ?
Co1 N2 C10 C00H -179.3(5) . . . . ?
Co1 N2 C10 C1 -3.1(8) . . . . ?
Co1 N2 C00E C00R 0.0(9) . . . . ?
Co1 N2 C00E C00J 177.9(5) . . . . ?
P1 C00G C00F N1 -7.6(8) . . . . ?
P1 C00G C00F C00L 171.9(6) . . . . ?
P1 C00G C00I C00Y -173.1(6) . . . . ?
P2 C00R C00U C00T 178.8(7) . . . . ?
P2 C00R C00E N2 -1.0(9) . . . . ?
P2 C00R C00E C00J -178.9(6) . . . . ?
N1 C00F C00L C00P -178.8(7) . . . . ?
N1 C00F C00L C00N 1.8(10) . . . . ?
N2 C10 C00H C00Q 0.0(11) . . . . ?
N2 C10 C1 N1 -2.3(9) . . . . ?
N2 C10 C1 C00O 177.1(7) . . . . ?
N2 C00E C00J C00Q 2.5(10) . . . . ?
N2 C00E C00J C00V -178.8(7) . . . . ?
C00Y C00P C00L C00N -179.2(8) . . . . ?
C00Y C00P C00L C00F 1.3(12) . . . . ?
C00X P1 C00M C00S 58.0(6) . . . . ?
C00X P1 C00M C00W -175.0(5) . . . . ?
C00X P1 C00G C00F -96.9(6) . . . . ?
C00X P1 C00G C00I 77.1(7) . . . . ?
C00R P2 C010 C013 53.0(7) . . . . ?
C00R P2 C010 C016 -179.1(6) . . . . ?
C00R P2 C011 C012 75.5(7) . . . . ?
C00R P2 C011 C014 -49.2(6) . . . . ?
C00R C00E C00J C00Q -179.7(7) . . . . ?
C00R C00E C00J C00V -1.0(11) . . . . ?
C00P C00Y C00I C00G 2.3(12) . . . . ?
C00T C00V C00J C00Q 177.6(8) . . . . ?
C00T C00V C00J C00E -0.9(12) . . . . ?
C00V C00T C00U C00R 2.0(14) . . . . ?
C00M P1 C00X C00Z 168.2(6) . . . . ?
C00M P1 C00X C015 43.5(7) . . . . ?
C00M P1 C00G C00F 153.1(5) . . . . ?
C00M P1 C00G C00I -32.9(8) . . . . ?
C00U C00R C00E N2 -178.7(7) . . . . ?
C00U C00R C00E C00J 3.4(11) . . . . ?
C00U C00T C00V C00J 0.5(14) . . . . ?
C00O C00N C00L C00P 178.6(8) . . . . ?
C00O C00N C00L C00F -2.0(12) . . . . ?
C00N C00O C1 N1 -1.4(12) . . . . ?
C00N C00O C1 C10 179.2(7) . . . . ?
C10 N2 C00E C00R -179.1(6) . . . . ?
C10 N2 C00E C00J -1.1(10) . . . . ?
C00G P1 C00X C00Z 57.9(6) . . . . ?
C00G P1 C00X C015 -66.9(7) . . . . ?
C00G P1 C00M C00S 165.7(5) . . . . ?
C00G P1 C00M C00W -67.2(6) . . . . ?
C00G C00F C00L C00P 1.8(11) . . . . ?
C00G C00F C00L C00N -177.7(7) . . . . ?
C00E N2 C10 C00H -0.2(10) . . . . ?
C00E N2 C10 C1 176.1(6) . . . . ?
C00E C00R C00U C00T -3.8(13) . . . . ?
C00H C00Q C00J C00V 178.8(7) . . . . ?
C00H C00Q C00J C00E -2.6(11) . . . . ?
C00H C10 C1 N1 173.7(7) . . . . ?
C00H C10 C1 C00O -6.8(12) . . . . ?
C00F N1 C1 C00O 1.2(11) . . . . ?
C00F N1 C1 C10 -179.3(6) . . . . ?
C00F C00G C00I C00Y 0.7(11) . . . . ?
C00J C00Q C00H C10 1.4(11) . . . . ?
C00I C00Y C00P C00L -3.4(13) . . . . ?
C00I C00G C00F N1 177.7(6) . . . . ?
C00I C00G C00F C00L -2.7(11) . . . . ?
C1 N1 C00F C00G 178.1(6) . . . . ?
C1 N1 C00F C00L -1.4(10) . . . . ?
C1 C00O C00N C00L 1.8(12) . . . . ?
C1 C10 C00H C00Q -175.7(7) . . . . ?
C010 P2 C00R C00U 47.4(8) . . . . ?
C010 P2 C00R C00E -130.0(6) . . . . ?
C010 P2 C011 C012 -33.4(7) . . . . ?
C010 P2 C011 C014 -158.1(6) . . . . ?
C011 P2 C00R C00U -64.2(8) . . . . ?
C011 P2 C00R C00E 118.3(6) . . . . ?
C011 P2 C010 C013 163.2(6) . . . . ?
C011 P2 C010 C016 -69.0(7) . . . . ?

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

data_psc485_0m
_database_code_depnum_ccdc_archive 'CCDC 2284776'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C30 H40 Br N2 Ni P2, C H2 Cl2'
_chemical_formula_sum            'C31 H42 Br2 Cl2 N2 Ni P2'
_chemical_formula_weight         794.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.482(2)
_cell_length_b                   20.260(5)
_cell_length_c                   15.511(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.439(5)
_cell_angle_gamma                90
_cell_volume                     3442.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2481
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      19.427
_cell_measurement_theta_min      2.197
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.432
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0822 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4126
_reflns_number_total             6529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C26(H26), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br02 Br 0.42222(5) 0.84244(3) 0.16109(4) 0.03006(15) Uani 1 1 d . . . . .
Br1 Br 0.49436(4) 0.61038(3) 0.04931(3) 0.02443(14) Uani 1 1 d . . . . .
Ni1 Ni 0.44666(5) 0.56881(3) 0.19521(4) 0.01741(16) Uani 1 1 d . . . . .
Cl1 Cl 0.06995(15) 0.68662(9) 0.41707(11) 0.0594(5) Uani 1 1 d . . . . .
Cl2 Cl 0.26921(14) 0.71018(9) 0.58116(10) 0.0533(5) Uani 1 1 d . . . . .
P1 P 0.54668(11) 0.62925(6) 0.31743(8) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.31914(11) 0.48168(6) 0.17342(8) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.5891(3) 0.51461(19) 0.2264(2) 0.0192(9) Uani 1 1 d . . . . .
N2 N 0.2994(3) 0.62025(19) 0.1681(2) 0.0183(9) Uani 1 1 d . . . . .
C1 C 0.1128(5) 0.7243(3) 0.5247(4) 0.0466(17) Uani 1 1 d . . . . .
H1A H 0.062738 0.706168 0.561201 0.056 Uiso 1 1 calc R U . . .
H1B H 0.097399 0.772399 0.517950 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4712(4) 0.6536(2) 0.4015(3) 0.0222(12) Uani 1 1 d . . . . .
H2 H 0.536482 0.666856 0.457582 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4014(4) 0.5962(3) 0.4265(3) 0.0278(13) Uani 1 1 d . . . . .
H3A H 0.363286 0.610896 0.471882 0.042 Uiso 1 1 calc R U . . .
H3B H 0.457998 0.559950 0.451142 0.042 Uiso 1 1 calc R U . . .
H3C H 0.338107 0.581063 0.372430 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3871(5) 0.7139(3) 0.3697(3) 0.0325(14) Uani 1 1 d . . . . .
H4A H 0.314544 0.700548 0.321034 0.049 Uiso 1 1 calc R U . . .
H4B H 0.431212 0.748093 0.347390 0.049 Uiso 1 1 calc R U . . .
H4C H 0.362311 0.731383 0.420430 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6409(4) 0.7005(2) 0.3054(3) 0.0242(12) Uani 1 1 d . . . . .
H5 H 0.585564 0.732471 0.263401 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7353(4) 0.6773(3) 0.2596(3) 0.0319(14) Uani 1 1 d . . . . .
H6A H 0.779191 0.715670 0.246341 0.048 Uiso 1 1 calc R U . . .
H6B H 0.693541 0.654424 0.203116 0.048 Uiso 1 1 calc R U . . .
H6C H 0.793422 0.647211 0.299981 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7021(5) 0.7374(3) 0.3931(3) 0.0370(15) Uani 1 1 d . . . . .
H7A H 0.751981 0.706577 0.437830 0.055 Uiso 1 1 calc R U . . .
H7B H 0.639390 0.756837 0.416475 0.055 Uiso 1 1 calc R U . . .
H7C H 0.754164 0.772479 0.381455 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6560(4) 0.5663(2) 0.3716(3) 0.0177(11) Uani 1 1 d . . . . .
C9 C 0.7326(4) 0.5666(3) 0.4590(3) 0.0238(12) Uani 1 1 d . . . . .
H9 H 0.724987 0.600425 0.499479 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8231(5) 0.5169(3) 0.4892(3) 0.0294(13) Uani 1 1 d . . . . .
H10 H 0.872391 0.516390 0.550561 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8395(4) 0.4703(3) 0.4317(3) 0.0280(13) Uani 1 1 d . . . . .
H11 H 0.902193 0.438347 0.452543 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7643(4) 0.4685(2) 0.3401(3) 0.0224(12) Uani 1 1 d . . . . .
C13 C 0.6698(4) 0.5154(2) 0.3133(3) 0.0203(11) Uani 1 1 d . . . . .
C14 C 0.6099(4) 0.4719(2) 0.1672(3) 0.0252(12) Uani 1 1 d . . . . .
H14 H 0.557095 0.472341 0.106883 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7055(4) 0.4266(3) 0.1898(3) 0.0260(12) Uani 1 1 d . . . . .
H15 H 0.718826 0.398684 0.144437 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7801(4) 0.4220(2) 0.2761(3) 0.0255(12) Uani 1 1 d . . . . .
H16 H 0.840987 0.388720 0.293099 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1968(4) 0.5246(2) 0.2009(3) 0.0185(11) Uani 1 1 d . . . . .
C18 C 0.1963(4) 0.5932(2) 0.1838(3) 0.0216(12) Uani 1 1 d . . . . .
C19 C 0.0945(4) 0.6331(3) 0.1818(3) 0.0219(12) Uani 1 1 d . . . . .
C20 C 0.0934(4) 0.6992(3) 0.1516(3) 0.0264(13) Uani 1 1 d . . . . .
H20 H 0.024377 0.726504 0.146512 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1916(4) 0.7232(3) 0.1301(3) 0.0261(13) Uani 1 1 d . . . . .
H21 H 0.190347 0.766866 0.107333 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2952(4) 0.6832(2) 0.1416(3) 0.0235(12) Uani 1 1 d . . . . .
H22 H 0.365111 0.701631 0.130065 0.028 Uiso 1 1 calc R U . . .
C23 C -0.0005(5) 0.6033(3) 0.2097(3) 0.0328(14) Uani 1 1 d . . . . .
H23 H -0.068826 0.629200 0.211305 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0044(5) 0.5391(3) 0.2340(3) 0.0325(14) Uani 1 1 d . . . . .
H24 H -0.057268 0.521094 0.256387 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1009(5) 0.4987(3) 0.2262(3) 0.0282(13) Uani 1 1 d . . . . .
H25 H 0.099715 0.452801 0.238633 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3483(5) 0.4068(2) 0.2440(3) 0.0273(13) Uani 1 1 d . . . . .
H26 H 0.267341 0.385041 0.235186 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4289(5) 0.3565(3) 0.2148(4) 0.0415(16) Uani 1 1 d . . . . .
H27A H 0.514899 0.368908 0.240401 0.062 Uiso 1 1 calc R U . . .
H27B H 0.407585 0.355909 0.148672 0.062 Uiso 1 1 calc R U . . .
H27C H 0.415845 0.312523 0.236525 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3981(5) 0.4225(3) 0.3433(3) 0.0325(14) Uani 1 1 d . . . . .
H28A H 0.409259 0.381539 0.378312 0.049 Uiso 1 1 calc R U . . .
H28B H 0.340622 0.451253 0.361154 0.049 Uiso 1 1 calc R U . . .
H28C H 0.476806 0.445105 0.354881 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2491(4) 0.4524(2) 0.0562(3) 0.0256(12) Uani 1 1 d . . . . .
H29 H 0.316248 0.433945 0.034686 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1551(5) 0.3971(3) 0.0486(4) 0.0444(16) Uani 1 1 d . . . . .
H30A H 0.087110 0.413707 0.068338 0.067 Uiso 1 1 calc R U . . .
H30B H 0.193872 0.359928 0.086899 0.067 Uiso 1 1 calc R U . . .
H30C H 0.124417 0.382428 -0.014392 0.067 Uiso 1 1 calc R U . . .
C31 C 0.1941(5) 0.5101(3) -0.0050(3) 0.0346(14) Uani 1 1 d . . . . .
H31A H 0.173226 0.496088 -0.068303 0.052 Uiso 1 1 calc R U . . .
H31B H 0.253380 0.546302 0.005508 0.052 Uiso 1 1 calc R U . . .
H31C H 0.120166 0.525254 0.008187 0.052 Uiso 1 1 calc R 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 2.6218(9) . ?
Ni1 P1 2.2599(14) . ?
Ni1 P2 2.2532(14) . ?
Ni1 N1 1.908(4) . ?
Ni1 N2 1.923(4) . ?
Cl1 C1 1.767(6) . ?
Cl2 C1 1.769(6) . ?
P1 C2 1.837(5) . ?
P1 C5 1.846(5) . ?
P1 C8 1.810(5) . ?
P2 C17 1.808(5) . ?
P2 C26 1.842(5) . ?
P2 C29 1.851(5) . ?
N1 C13 1.387(6) . ?
N1 C14 1.336(6) . ?
N2 C18 1.390(6) . ?
N2 C22 1.336(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2 1.0000 . ?
C2 C3 1.525(7) . ?
C2 C4 1.544(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C6 1.537(7) . ?
C5 C7 1.528(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.378(6) . ?
C8 C13 1.411(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.422(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.351(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.424(7) . ?
C12 C13 1.408(6) . ?
C12 C16 1.419(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.415(7) . ?
C17 C25 1.379(6) . ?
C18 C19 1.413(7) . ?
C19 C20 1.417(7) . ?
C19 C23 1.422(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.352(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(7) . ?
C25 H25 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.534(7) . ?
C26 C28 1.507(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.535(7) . ?
C29 C31 1.520(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
P1 Ni1 Br1 111.40(4) . . ?
P2 Ni1 Br1 114.62(4) . . ?
P2 Ni1 P1 133.98(5) . . ?
N1 Ni1 Br1 91.09(11) . . ?
N1 Ni1 P1 85.26(12) . . ?
N1 Ni1 P2 93.23(12) . . ?
N1 Ni1 N2 176.69(16) . . ?
N2 Ni1 Br1 92.00(11) . . ?
N2 Ni1 P1 94.71(12) . . ?
N2 Ni1 P2 84.40(12) . . ?
C2 P1 Ni1 120.77(16) . . ?
C2 P1 C5 106.2(2) . . ?
C5 P1 Ni1 120.29(16) . . ?
C8 P1 Ni1 96.60(16) . . ?
C8 P1 C2 105.6(2) . . ?
C8 P1 C5 104.6(2) . . ?
C17 P2 Ni1 95.97(16) . . ?
C17 P2 C26 105.8(2) . . ?
C17 P2 C29 104.2(2) . . ?
C26 P2 Ni1 124.20(17) . . ?
C26 P2 C29 105.5(2) . . ?
C29 P2 Ni1 118.04(17) . . ?
C13 N1 Ni1 120.8(3) . . ?
C14 N1 Ni1 121.0(3) . . ?
C14 N1 C13 118.1(4) . . ?
C18 N2 Ni1 119.2(3) . . ?
C22 N2 Ni1 122.2(3) . . ?
C22 N2 C18 118.4(4) . . ?
Cl1 C1 Cl2 110.6(3) . . ?
Cl1 C1 H1A 109.5 . . ?
Cl1 C1 H1B 109.5 . . ?
Cl2 C1 H1A 109.5 . . ?
Cl2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
P1 C2 H2 107.4 . . ?
C3 C2 P1 111.8(3) . . ?
C3 C2 H2 107.4 . . ?
C3 C2 C4 111.0(4) . . ?
C4 C2 P1 111.6(3) . . ?
C4 C2 H2 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5 107.2 . . ?
C6 C5 P1 108.9(3) . . ?
C6 C5 H5 107.2 . . ?
C7 C5 P1 114.8(3) . . ?
C7 C5 H5 107.2 . . ?
C7 C5 C6 111.2(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 127.1(4) . . ?
C9 C8 C13 118.3(4) . . ?
C13 C8 P1 114.4(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.4(5) . . ?
C13 C12 C16 119.3(4) . . ?
C16 C12 C11 123.3(5) . . ?
N1 C13 C8 117.4(4) . . ?
N1 C13 C12 120.7(4) . . ?
C12 C13 C8 121.9(4) . . ?
N1 C14 H14 118.5 . . ?
N1 C14 C15 122.9(5) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C12 C16 H16 121.0 . . ?
C15 C16 C12 118.0(5) . . ?
C15 C16 H16 121.0 . . ?
C18 C17 P2 112.8(3) . . ?
C25 C17 P2 128.9(4) . . ?
C25 C17 C18 117.9(5) . . ?
N2 C18 C17 117.6(4) . . ?
N2 C18 C19 120.8(5) . . ?
C19 C18 C17 121.5(4) . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 C23 117.1(5) . . ?
C20 C19 C23 124.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 122.8(5) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C19 C23 H23 119.3 . . ?
C24 C23 C19 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C17 C25 C24 121.2(5) . . ?
C17 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
P2 C26 H26 106.6 . . ?
C27 C26 P2 112.9(4) . . ?
C27 C26 H26 106.6 . . ?
C28 C26 P2 112.2(4) . . ?
C28 C26 H26 106.6 . . ?
C28 C26 C27 111.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P2 C29 H29 107.2 . . ?
C30 C29 P2 113.5(4) . . ?
C30 C29 H29 107.2 . . ?
C31 C29 P2 110.1(3) . . ?
C31 C29 H29 107.2 . . ?
C31 C29 C30 111.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
Ni1 P1 C2 C3 45.1(4) . . . . ?
Ni1 P1 C2 C4 -80.0(4) . . . . ?
Ni1 P1 C5 C6 -55.3(4) . . . . ?
Ni1 P1 C5 C7 179.3(3) . . . . ?
Ni1 P1 C8 C9 -167.3(4) . . . . ?
Ni1 P1 C8 C13 19.2(4) . . . . ?
Ni1 P2 C17 C18 27.1(3) . . . . ?
Ni1 P2 C17 C25 -160.2(4) . . . . ?
Ni1 P2 C26 C27 -84.2(4) . . . . ?
Ni1 P2 C26 C28 42.7(4) . . . . ?
Ni1 P2 C29 C30 -174.7(3) . . . . ?
Ni1 P2 C29 C31 -49.2(4) . . . . ?
Ni1 N1 C13 C8 -12.1(6) . . . . ?
Ni1 N1 C13 C12 170.2(3) . . . . ?
Ni1 N1 C14 C15 -173.1(4) . . . . ?
Ni1 N2 C18 C17 -13.1(6) . . . . ?
Ni1 N2 C18 C19 167.6(3) . . . . ?
Ni1 N2 C22 C21 -173.7(3) . . . . ?
P1 C8 C9 C10 -173.2(4) . . . . ?
P1 C8 C13 N1 -8.1(6) . . . . ?
P1 C8 C13 C12 169.6(4) . . . . ?
P2 C17 C18 N2 -13.3(5) . . . . ?
P2 C17 C18 C19 166.0(4) . . . . ?
P2 C17 C25 C24 -171.8(4) . . . . ?
N1 C14 C15 C16 3.0(8) . . . . ?
N2 C18 C19 C20 8.3(7) . . . . ?
N2 C18 C19 C23 -172.2(4) . . . . ?
C2 P1 C5 C6 162.9(3) . . . . ?
C2 P1 C5 C7 37.5(4) . . . . ?
C2 P1 C8 C9 -42.8(5) . . . . ?
C2 P1 C8 C13 143.8(4) . . . . ?
C5 P1 C2 C3 -173.4(3) . . . . ?
C5 P1 C2 C4 61.6(4) . . . . ?
C5 P1 C8 C9 69.0(5) . . . . ?
C5 P1 C8 C13 -104.4(4) . . . . ?
C8 P1 C2 C3 -62.7(4) . . . . ?
C8 P1 C2 C4 172.3(3) . . . . ?
C8 P1 C5 C6 51.6(4) . . . . ?
C8 P1 C5 C7 -73.9(4) . . . . ?
C8 C9 C10 C11 3.3(8) . . . . ?
C9 C8 C13 N1 177.9(4) . . . . ?
C9 C8 C13 C12 -4.5(7) . . . . ?
C9 C10 C11 C12 -2.1(8) . . . . ?
C10 C11 C12 C13 -2.2(7) . . . . ?
C10 C11 C12 C16 177.9(5) . . . . ?
C11 C12 C13 N1 -176.8(4) . . . . ?
C11 C12 C13 C8 5.6(7) . . . . ?
C11 C12 C16 C15 -177.6(5) . . . . ?
C13 N1 C14 C15 2.7(7) . . . . ?
C13 C8 C9 C10 0.0(7) . . . . ?
C13 C12 C16 C15 2.6(7) . . . . ?
C14 N1 C13 C8 172.1(4) . . . . ?
C14 N1 C13 C12 -5.6(7) . . . . ?
C14 C15 C16 C12 -5.5(7) . . . . ?
C16 C12 C13 N1 3.0(7) . . . . ?
C16 C12 C13 C8 -174.5(4) . . . . ?
C17 P2 C26 C27 167.0(4) . . . . ?
C17 P2 C26 C28 -66.1(4) . . . . ?
C17 P2 C29 C30 -69.8(4) . . . . ?
C17 P2 C29 C31 55.6(4) . . . . ?
C17 C18 C19 C20 -171.1(4) . . . . ?
C17 C18 C19 C23 8.4(7) . . . . ?
C18 N2 C22 C21 0.8(7) . . . . ?
C18 C17 C25 C24 0.7(7) . . . . ?
C18 C19 C20 C21 -3.2(7) . . . . ?
C18 C19 C23 C24 -2.4(7) . . . . ?
C19 C20 C21 C22 -2.7(7) . . . . ?
C19 C23 C24 C25 -4.4(8) . . . . ?
C20 C19 C23 C24 177.1(5) . . . . ?
C20 C21 C22 N2 4.1(7) . . . . ?
C22 N2 C18 C17 172.3(4) . . . . ?
C22 N2 C18 C19 -7.0(7) . . . . ?
C23 C19 C20 C21 177.3(5) . . . . ?
C23 C24 C25 C17 5.3(8) . . . . ?
C25 C17 C18 N2 173.0(4) . . . . ?
C25 C17 C18 C19 -7.6(7) . . . . ?
C26 P2 C17 C18 155.1(3) . . . . ?
C26 P2 C17 C25 -32.1(5) . . . . ?
C26 P2 C29 C30 41.4(4) . . . . ?
C26 P2 C29 C31 166.8(4) . . . . ?
C29 P2 C17 C18 -93.9(4) . . . . ?
C29 P2 C17 C25 78.9(5) . . . . ?
C29 P2 C26 C27 56.9(4) . . . . ?
C29 P2 C26 C28 -176.2(4) . . . . ?

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

data_psc482_0m
_database_code_depnum_ccdc_archive 'CCDC 2284775'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H20 Br2 N Ni P)'
_chemical_formula_sum            'C30 H40 Br4 N2 Ni2 P2'
_chemical_formula_weight         927.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6093(5)
_cell_length_b                   10.7482(5)
_cell_length_c                   15.4756(8)
_cell_angle_alpha                108.104(3)
_cell_angle_beta                 98.410(3)
_cell_angle_gamma                91.115(3)
_cell_volume                     1655.34(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      27.084
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    6.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.5892.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish violet'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6380
_reflns_number_total             8344
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+2.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0727
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C16(H16), C19(H19)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30)
1.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.94761(3) 0.31238(3) 0.73776(2) 0.02385(8) Uani 1 1 d . . . . .
Br2 Br 0.74601(4) 0.05973(4) 0.60379(3) 0.03816(11) Uani 1 1 d . . . . .
Br3 Br 0.38954(3) 0.95243(3) 0.88443(2) 0.01783(8) Uani 1 1 d . . . . .
Br4 Br 0.41402(3) 0.68110(3) 0.94705(2) 0.02028(8) Uani 1 1 d . . . . .
Ni1 Ni 0.81556(4) 0.25534(4) 0.59091(3) 0.01777(10) Uani 1 1 d . . . . .
Ni2 Ni 0.55842(4) 0.81997(4) 0.91690(3) 0.01424(9) Uani 1 1 d . . . . .
P1 P 0.71287(8) 0.18497(9) 0.45227(6) 0.01804(18) Uani 1 1 d . . . . .
P2 P 0.69020(8) 0.67201(8) 0.91902(6) 0.01490(17) Uani 1 1 d . . . . .
N1 N 0.8430(2) 0.4233(3) 0.57178(19) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.6960(2) 0.9234(3) 0.89541(18) 0.0141(5) Uani 1 1 d . . . . .
C1 C 0.8899(3) 0.5318(3) 0.6389(2) 0.0220(7) Uani 1 1 d . . . . .
H1 H 0.912578 0.526450 0.699254 0.026 Uiso 1 1 calc R U . . .
C2 C 0.9081(3) 0.6536(3) 0.6259(3) 0.0244(8) Uani 1 1 d . . . . .
H2 H 0.939052 0.728816 0.677020 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8812(3) 0.6640(3) 0.5398(3) 0.0239(8) Uani 1 1 d . . . . .
H3 H 0.894888 0.745747 0.529868 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8328(3) 0.5513(3) 0.4655(2) 0.0190(7) Uani 1 1 d . . . . .
C5 C 0.8103(3) 0.4331(3) 0.4843(2) 0.0168(7) Uani 1 1 d . . . . .
C6 C 0.7530(3) 0.3206(3) 0.4124(2) 0.0172(7) Uani 1 1 d . . . . .
C7 C 0.5380(3) 0.1738(3) 0.4430(3) 0.0227(8) Uani 1 1 d . . . . .
H7 H 0.514582 0.094291 0.459353 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4699(4) 0.1535(4) 0.3457(3) 0.0335(10) Uani 1 1 d . . . . .
H8A H 0.377676 0.140337 0.343380 0.050 Uiso 1 1 calc R U . . .
H8B H 0.500299 0.076089 0.303180 0.050 Uiso 1 1 calc R U . . .
H8C H 0.487905 0.230904 0.327632 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4935(4) 0.2904(4) 0.5129(3) 0.0428(11) Uani 1 1 d . . . . .
H9A H 0.516922 0.371135 0.500476 0.064 Uiso 1 1 calc R U . . .
H9B H 0.534197 0.295106 0.574997 0.064 Uiso 1 1 calc R U . . .
H9C H 0.400506 0.280539 0.508437 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7535(3) 0.0379(3) 0.3646(2) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.721988 0.048676 0.303321 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6882(4) -0.0909(4) 0.3645(3) 0.0368(10) Uani 1 1 d . . . . .
H11A H 0.703798 -0.162448 0.310608 0.055 Uiso 1 1 calc R U . . .
H11B H 0.596025 -0.082209 0.361968 0.055 Uiso 1 1 calc R U . . .
H11C H 0.722978 -0.110322 0.420745 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8977(4) 0.0314(4) 0.3717(3) 0.0377(10) Uani 1 1 d . . . . .
H12A H 0.932924 0.021346 0.431146 0.057 Uiso 1 1 calc R U . . .
H12B H 0.935454 0.112356 0.366807 0.057 Uiso 1 1 calc R U . . .
H12C H 0.917435 -0.043803 0.321746 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7289(3) 0.3250(3) 0.3238(2) 0.0216(7) Uani 1 1 d . . . . .
H13 H 0.693021 0.248929 0.275099 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7567(3) 0.4408(4) 0.3045(3) 0.0234(8) Uani 1 1 d . . . . .
H14 H 0.740829 0.441625 0.242645 0.028 Uiso 1 1 calc R U . . .
C15 C 0.8061(3) 0.5522(3) 0.3732(3) 0.0238(8) Uani 1 1 d . . . . .
H15 H 0.822613 0.630372 0.359236 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6663(3) 0.5234(3) 0.8174(2) 0.0204(7) Uani 1 1 d . . . . .
H16 H 0.751883 0.487588 0.810858 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5769(4) 0.4125(3) 0.8215(3) 0.0283(8) Uani 1 1 d . . . . .
H17A H 0.489554 0.440588 0.820792 0.043 Uiso 1 1 calc R U . . .
H17B H 0.604649 0.391248 0.878158 0.043 Uiso 1 1 calc R U . . .
H17C H 0.579402 0.334780 0.768050 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6227(3) 0.5641(4) 0.7328(2) 0.0262(8) Uani 1 1 d . . . . .
H18A H 0.626289 0.490059 0.677208 0.039 Uiso 1 1 calc R U . . .
H18B H 0.678794 0.638021 0.733520 0.039 Uiso 1 1 calc R U . . .
H18C H 0.534772 0.590424 0.733100 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7214(3) 0.6171(3) 1.0208(2) 0.0183(7) Uani 1 1 d . . . . .
H19 H 0.643710 0.562189 1.019852 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7361(4) 0.7319(4) 1.1096(2) 0.0271(8) Uani 1 1 d . . . . .
H20A H 0.754590 0.699504 1.162411 0.041 Uiso 1 1 calc R U . . .
H20B H 0.656758 0.777137 1.112825 0.041 Uiso 1 1 calc R U . . .
H20C H 0.806487 0.793220 1.110845 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8340(3) 0.5303(3) 1.0210(3) 0.0232(8) Uani 1 1 d . . . . .
H21A H 0.914156 0.584035 1.032943 0.035 Uiso 1 1 calc R U . . .
H21B H 0.826799 0.462114 0.960935 0.035 Uiso 1 1 calc R U . . .
H21C H 0.833012 0.489068 1.069207 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8346(3) 0.7520(3) 0.9045(2) 0.0171(7) Uani 1 1 d . . . . .
C23 C 0.8167(3) 0.8753(3) 0.8924(2) 0.0136(6) Uani 1 1 d . . . . .
C24 C 0.9192(3) 0.9463(3) 0.8763(2) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.8967(3) 1.0673(3) 0.8616(2) 0.0234(8) Uani 1 1 d . . . . .
H25 H 0.962803 1.115909 0.848225 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7790(3) 1.1134(3) 0.8668(3) 0.0232(8) Uani 1 1 d . . . . .
H26 H 0.762690 1.195803 0.858411 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6819(3) 1.0402(3) 0.8846(2) 0.0189(7) Uani 1 1 d . . . . .
H27 H 0.601040 1.075928 0.889111 0.023 Uiso 1 1 calc R U . . .
C28 C 1.0396(3) 0.8925(4) 0.8744(2) 0.0230(8) Uani 1 1 d . . . . .
H28 H 1.109954 0.940190 0.865171 0.028 Uiso 1 1 calc R U . . .
C29 C 1.0557(3) 0.7727(4) 0.8857(3) 0.0247(8) Uani 1 1 d . . . . .
H29 H 1.137138 0.737640 0.884536 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9531(3) 0.7014(3) 0.8990(2) 0.0213(7) Uani 1 1 d . . . . .
H30 H 0.964792 0.616551 0.904438 0.026 Uiso 1 1 calc R 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 2.3818(6) . ?
Br2 Ni1 2.2908(6) . ?
Br3 Ni2 2.4022(5) . ?
Br4 Ni2 2.3120(5) . ?
Ni1 P1 2.1535(10) . ?
Ni1 N1 1.941(3) . ?
Ni2 P2 2.1424(9) . ?
Ni2 N2 1.945(3) . ?
P1 C6 1.816(3) . ?
P1 C7 1.839(3) . ?
P1 C10 1.841(4) . ?
P2 C16 1.842(3) . ?
P2 C19 1.837(3) . ?
P2 C22 1.818(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.384(4) . ?
N2 C23 1.392(4) . ?
N2 C27 1.325(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(5) . ?
C4 C5 1.413(5) . ?
C4 C15 1.418(5) . ?
C5 C6 1.416(4) . ?
C6 C13 1.374(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.520(5) . ?
C7 C9 1.515(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.536(5) . ?
C10 C12 1.522(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(5) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.531(5) . ?
C16 C18 1.518(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
C19 C21 1.530(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.408(4) . ?
C22 C30 1.382(4) . ?
C23 C24 1.411(4) . ?
C24 C25 1.408(5) . ?
C24 C28 1.413(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.362(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?

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
Br2 Ni1 Br1 91.60(2) . . ?
P1 Ni1 Br1 172.70(3) . . ?
P1 Ni1 Br2 85.86(3) . . ?
N1 Ni1 Br1 95.78(8) . . ?
N1 Ni1 Br2 169.84(8) . . ?
N1 Ni1 P1 87.62(8) . . ?
Br4 Ni2 Br3 90.557(18) . . ?
P2 Ni2 Br3 167.85(3) . . ?
P2 Ni2 Br4 85.39(3) . . ?
N2 Ni2 Br3 96.46(8) . . ?
N2 Ni2 Br4 172.98(8) . . ?
N2 Ni2 P2 87.77(8) . . ?
C6 P1 Ni1 99.65(11) . . ?
C6 P1 C7 106.36(15) . . ?
C6 P1 C10 104.68(16) . . ?
C7 P1 Ni1 114.96(12) . . ?
C7 P1 C10 106.32(16) . . ?
C10 P1 Ni1 122.97(12) . . ?
C16 P2 Ni2 116.01(11) . . ?
C19 P2 Ni2 119.54(11) . . ?
C19 P2 C16 106.90(16) . . ?
C22 P2 Ni2 100.51(11) . . ?
C22 P2 C16 102.13(16) . . ?
C22 P2 C19 110.07(15) . . ?
C1 N1 Ni1 123.5(2) . . ?
C1 N1 C5 117.3(3) . . ?
C5 N1 Ni1 119.2(2) . . ?
C23 N2 Ni2 119.5(2) . . ?
C27 N2 Ni2 123.3(2) . . ?
C27 N2 C23 117.2(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(3) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 C15 122.7(3) . . ?
C5 C4 C15 118.9(3) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 118.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
C5 C6 P1 113.4(2) . . ?
C13 C6 P1 127.1(3) . . ?
C13 C6 C5 119.4(3) . . ?
P1 C7 H7 106.8 . . ?
C8 C7 P1 112.8(3) . . ?
C8 C7 H7 106.8 . . ?
C9 C7 P1 110.9(2) . . ?
C9 C7 H7 106.8 . . ?
C9 C7 C8 112.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 106.6 . . ?
C11 C10 P1 114.2(3) . . ?
C11 C10 H10 106.6 . . ?
C12 C10 P1 110.7(3) . . ?
C12 C10 H10 106.6 . . ?
C12 C10 C11 111.7(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13 119.7 . . ?
C6 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C4 C15 H15 120.0 . . ?
C14 C15 C4 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
P2 C16 H16 107.0 . . ?
C17 C16 P2 116.2(2) . . ?
C17 C16 H16 107.0 . . ?
C18 C16 P2 108.2(2) . . ?
C18 C16 H16 107.0 . . ?
C18 C16 C17 111.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P2 C19 H19 106.5 . . ?
C20 C19 P2 111.6(2) . . ?
C20 C19 H19 106.5 . . ?
C20 C19 C21 110.9(3) . . ?
C21 C19 P2 114.2(2) . . ?
C21 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 113.8(2) . . ?
C30 C22 P2 127.1(3) . . ?
C30 C22 C23 119.0(3) . . ?
N2 C23 C22 118.4(3) . . ?
N2 C23 C24 121.6(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C24 C28 118.9(3) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C28 122.7(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
N2 C27 C26 123.7(3) . . ?
N2 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C24 C28 H28 119.7 . . ?
C29 C28 C24 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C22 C30 C29 121.1(3) . . ?
C22 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?

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
Ni1 P1 C6 C5 -12.3(2) . . . . ?
Ni1 P1 C6 C13 170.5(3) . . . . ?
Ni1 P1 C7 C8 167.2(2) . . . . ?
Ni1 P1 C7 C9 40.1(3) . . . . ?
Ni1 P1 C10 C11 87.4(3) . . . . ?
Ni1 P1 C10 C12 -39.6(3) . . . . ?
Ni1 N1 C1 C2 -179.0(3) . . . . ?
Ni1 N1 C5 C4 -177.4(2) . . . . ?
Ni1 N1 C5 C6 2.5(4) . . . . ?
Ni2 P2 C16 C17 -89.5(3) . . . . ?
Ni2 P2 C16 C18 36.3(3) . . . . ?
Ni2 P2 C19 C20 -42.8(3) . . . . ?
Ni2 P2 C19 C21 -169.5(2) . . . . ?
Ni2 P2 C22 C23 -2.9(3) . . . . ?
Ni2 P2 C22 C30 -178.8(3) . . . . ?
Ni2 N2 C23 C22 0.4(4) . . . . ?
Ni2 N2 C23 C24 179.5(2) . . . . ?
Ni2 N2 C27 C26 -178.3(3) . . . . ?
P1 C6 C13 C14 174.9(3) . . . . ?
P2 C22 C23 N2 1.9(4) . . . . ?
P2 C22 C23 C24 -177.3(2) . . . . ?
P2 C22 C30 C29 178.5(3) . . . . ?
N1 C1 C2 C3 -2.4(5) . . . . ?
N1 C5 C6 P1 7.7(4) . . . . ?
N1 C5 C6 C13 -175.0(3) . . . . ?
N2 C23 C24 C25 -1.1(5) . . . . ?
N2 C23 C24 C28 179.7(3) . . . . ?
C1 N1 C5 C4 3.7(5) . . . . ?
C1 N1 C5 C6 -176.4(3) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C2 C3 C4 C15 -177.9(3) . . . . ?
C3 C4 C5 N1 -4.7(5) . . . . ?
C3 C4 C5 C6 175.4(3) . . . . ?
C3 C4 C15 C14 -178.5(3) . . . . ?
C4 C5 C6 P1 -172.5(2) . . . . ?
C4 C5 C6 C13 4.9(5) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 C4 C15 C14 1.5(5) . . . . ?
C5 C6 C13 C14 -2.0(5) . . . . ?
C6 P1 C7 C8 58.0(3) . . . . ?
C6 P1 C7 C9 -69.1(3) . . . . ?
C6 P1 C10 C11 -160.5(3) . . . . ?
C6 P1 C10 C12 72.5(3) . . . . ?
C6 C13 C14 C15 -1.2(5) . . . . ?
C7 P1 C6 C5 107.4(3) . . . . ?
C7 P1 C6 C13 -69.7(3) . . . . ?
C7 P1 C10 C11 -48.1(3) . . . . ?
C7 P1 C10 C12 -175.2(3) . . . . ?
C10 P1 C6 C5 -140.3(2) . . . . ?
C10 P1 C6 C13 42.6(3) . . . . ?
C10 P1 C7 C8 -53.2(3) . . . . ?
C10 P1 C7 C9 179.7(3) . . . . ?
C13 C14 C15 C4 1.4(5) . . . . ?
C15 C4 C5 N1 175.2(3) . . . . ?
C15 C4 C5 C6 -4.6(5) . . . . ?
C16 P2 C19 C20 -177.1(2) . . . . ?
C16 P2 C19 C21 56.1(3) . . . . ?
C16 P2 C22 C23 116.9(3) . . . . ?
C16 P2 C22 C30 -59.1(3) . . . . ?
C19 P2 C16 C17 46.7(3) . . . . ?
C19 P2 C16 C18 172.5(2) . . . . ?
C19 P2 C22 C23 -129.9(2) . . . . ?
C19 P2 C22 C30 54.2(4) . . . . ?
C22 P2 C16 C17 162.3(3) . . . . ?
C22 P2 C16 C18 -71.9(3) . . . . ?
C22 P2 C19 C20 72.7(3) . . . . ?
C22 P2 C19 C21 -54.1(3) . . . . ?
C22 C23 C24 C25 178.0(3) . . . . ?
C22 C23 C24 C28 -1.1(5) . . . . ?
C23 N2 C27 C26 2.7(5) . . . . ?
C23 C22 C30 C29 2.8(5) . . . . ?
C23 C24 C25 C26 2.5(5) . . . . ?
C23 C24 C28 C29 1.5(5) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C24 C28 C29 C30 0.2(6) . . . . ?
C25 C24 C28 C29 -177.6(3) . . . . ?
C25 C26 C27 N2 -1.3(6) . . . . ?
C27 N2 C23 C22 179.5(3) . . . . ?
C27 N2 C23 C24 -1.4(4) . . . . ?
C28 C24 C25 C26 -178.4(3) . . . . ?
C28 C29 C30 C22 -2.4(6) . . . . ?
C30 C22 C23 N2 178.2(3) . . . . ?
C30 C22 C23 C24 -1.0(5) . . . . ?

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

data_psc483_0m
_database_code_depnum_ccdc_archive 'CCDC 2284777'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 Br2 Fe N P'
_chemical_formula_sum            'C15 H20 Br2 Fe N P'
_chemical_formula_weight         460.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.4908(8)
_cell_length_b                   12.7615(9)
_cell_length_c                   13.1600(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.251(5)
_cell_angle_gamma                90
_cell_volume                     1761.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.009
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.669
_shelx_estimated_absorpt_T_min   0.353
_exptl_absorpt_coefficient_mu    5.473
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1043 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.7383.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.513
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2407
_reflns_number_total             3598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+4.2765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00D(H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G)
2.c Idealised Me refined as rotating group:
 C00H(H00H,H00I,H00J), C00I(H00K,H00L,H00M), C00J(H00N,H00O,H00P), C00K(H00Q,
 H00R,H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.15513(6) 0.18277(4) 0.63676(4) 0.03851(17) Uani 1 1 d . . . . .
Br2 Br 0.51702(6) 0.27508(5) 0.55579(5) 0.0476(2) Uani 1 1 d . . . . .
Fe1 Fe 0.31515(7) 0.31663(6) 0.62412(6) 0.0293(2) Uani 1 1 d . . . . .
P1 P 0.32427(12) 0.45906(10) 0.74863(10) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.2222(4) 0.4341(3) 0.5380(3) 0.0232(9) Uani 1 1 d . . . . .
C006 C 0.2057(4) 0.5344(4) 0.5725(4) 0.0205(11) Uani 1 1 d . . . . .
C007 C 0.2490(4) 0.5612(4) 0.6726(4) 0.0231(11) Uani 1 1 d . . . . .
C008 C 0.1484(4) 0.6116(4) 0.5119(4) 0.0254(11) Uani 1 1 d . . . . .
C009 C 0.1047(5) 0.5825(4) 0.4136(4) 0.0316(13) Uani 1 1 d . . . . .
H009 H 0.064070 0.632478 0.370907 0.038 Uiso 1 1 calc R U . . .
C00A C 0.2305(5) 0.4455(4) 0.8668(4) 0.0284(12) Uani 1 1 d . . . . .
H00A H 0.275766 0.392987 0.910280 0.034 Uiso 1 1 calc R U . . .
C00B C 0.1807(5) 0.4110(4) 0.4460(4) 0.0296(12) Uani 1 1 d . . . . .
H00B H 0.191656 0.341318 0.422191 0.035 Uiso 1 1 calc R U . . .
C00C C 0.2373(5) 0.6630(4) 0.7051(4) 0.0281(12) Uani 1 1 d . . . . .
H00C H 0.268777 0.682293 0.770296 0.034 Uiso 1 1 calc R U . . .
C00D C 0.4777(5) 0.5170(4) 0.7851(4) 0.0340(13) Uani 1 1 d . . . . .
H00D H 0.460883 0.578907 0.829594 0.041 Uiso 1 1 calc R U . . .
C00E C 0.1216(5) 0.4830(4) 0.3816(4) 0.0335(13) Uani 1 1 d . . . . .
H00E H 0.093521 0.462330 0.315842 0.040 Uiso 1 1 calc R U . . .
C00F C 0.1786(5) 0.7397(4) 0.6422(4) 0.0345(13) Uani 1 1 d . . . . .
H00F H 0.170675 0.809659 0.665942 0.041 Uiso 1 1 calc R U . . .
C00G C 0.1342(5) 0.7145(4) 0.5492(4) 0.0332(13) Uani 1 1 d . . . . .
H00G H 0.093159 0.766094 0.508670 0.040 Uiso 1 1 calc R U . . .
C00H C 0.2163(6) 0.5450(5) 0.9302(4) 0.0419(15) Uani 1 1 d . . . . .
H00H H 0.299963 0.577943 0.939253 0.063 Uiso 1 1 calc R U . . .
H00I H 0.180988 0.527081 0.996804 0.063 Uiso 1 1 calc R U . . .
H00J H 0.158807 0.593794 0.895286 0.063 Uiso 1 1 calc R U . . .
C00I C 0.1001(5) 0.4006(5) 0.8428(4) 0.0386(14) Uani 1 1 d . . . . .
H00K H 0.051345 0.451051 0.802119 0.058 Uiso 1 1 calc R U . . .
H00L H 0.054752 0.386449 0.906324 0.058 Uiso 1 1 calc R U . . .
H00M H 0.109726 0.335217 0.804539 0.058 Uiso 1 1 calc R U . . .
C00J C 0.5516(5) 0.5539(5) 0.6931(5) 0.0460(16) Uani 1 1 d . . . . .
H00N H 0.569070 0.494061 0.648524 0.069 Uiso 1 1 calc R U . . .
H00O H 0.632346 0.585270 0.715234 0.069 Uiso 1 1 calc R U . . .
H00P H 0.501274 0.606122 0.655938 0.069 Uiso 1 1 calc R U . . .
C00K C 0.5549(6) 0.4368(6) 0.8464(6) 0.071(2) Uani 1 1 d . . . . .
H00Q H 0.503996 0.412047 0.903842 0.106 Uiso 1 1 calc R U . . .
H00R H 0.633165 0.469708 0.871753 0.106 Uiso 1 1 calc R U . . .
H00S H 0.576798 0.377334 0.802672 0.106 Uiso 1 1 calc R 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 Fe1 2.4013(10) . ?
Br2 Fe1 2.3646(10) . ?
Fe1 P1 2.4488(16) . ?
Fe1 N1 2.115(4) . ?
P1 C007 1.821(5) . ?
P1 C00A 1.851(5) . ?
P1 C00D 1.834(5) . ?
N1 C006 1.370(6) . ?
N1 C00B 1.318(6) . ?
C006 C007 1.433(6) . ?
C006 C008 1.401(6) . ?
C007 C00C 1.373(7) . ?
C008 C009 1.420(7) . ?
C008 C00G 1.409(7) . ?
C009 H009 0.9500 . ?
C009 C00E 1.350(7) . ?
C00A H00A 1.0000 . ?
C00A C00H 1.527(7) . ?
C00A C00I 1.516(7) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.394(7) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.421(7) . ?
C00D H00D 1.0000 . ?
C00D C00J 1.516(8) . ?
C00D C00K 1.531(8) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00G 1.346(7) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9800 . ?
C00H H00I 0.9800 . ?
C00H H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00I H00L 0.9800 . ?
C00I H00M 0.9800 . ?
C00J H00N 0.9800 . ?
C00J H00O 0.9800 . ?
C00J H00P 0.9800 . ?
C00K H00Q 0.9800 . ?
C00K H00R 0.9800 . ?
C00K H00S 0.9800 . ?

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
Br1 Fe1 P1 120.46(5) . . ?
Br2 Fe1 Br1 119.63(4) . . ?
Br2 Fe1 P1 112.86(5) . . ?
N1 Fe1 Br1 102.74(11) . . ?
N1 Fe1 Br2 111.50(12) . . ?
N1 Fe1 P1 81.33(11) . . ?
C007 P1 Fe1 98.52(17) . . ?
C007 P1 C00A 107.3(2) . . ?
C007 P1 C00D 103.5(2) . . ?
C00A P1 Fe1 118.25(17) . . ?
C00D P1 Fe1 120.4(2) . . ?
C00D P1 C00A 106.7(2) . . ?
C006 N1 Fe1 122.9(3) . . ?
C00B N1 Fe1 118.9(3) . . ?
C00B N1 C006 118.1(4) . . ?
N1 C006 C007 119.2(4) . . ?
N1 C006 C008 121.5(4) . . ?
C008 C006 C007 119.3(4) . . ?
C006 C007 P1 118.0(4) . . ?
C00C C007 P1 123.0(4) . . ?
C00C C007 C006 118.9(4) . . ?
C006 C008 C009 118.1(5) . . ?
C006 C008 C00G 120.2(5) . . ?
C00G C008 C009 121.8(5) . . ?
C008 C009 H009 120.4 . . ?
C00E C009 C008 119.3(5) . . ?
C00E C009 H009 120.4 . . ?
P1 C00A H00A 106.9 . . ?
C00H C00A P1 115.8(4) . . ?
C00H C00A H00A 106.9 . . ?
C00I C00A P1 110.1(3) . . ?
C00I C00A H00A 106.9 . . ?
C00I C00A C00H 109.7(5) . . ?
N1 C00B H00B 118.1 . . ?
N1 C00B C00E 123.8(5) . . ?
C00E C00B H00B 118.1 . . ?
C007 C00C H00C 119.7 . . ?
C007 C00C C00F 120.6(5) . . ?
C00F C00C H00C 119.7 . . ?
P1 C00D H00D 108.3 . . ?
C00J C00D P1 111.6(4) . . ?
C00J C00D H00D 108.3 . . ?
C00J C00D C00K 110.9(5) . . ?
C00K C00D P1 109.3(4) . . ?
C00K C00D H00D 108.3 . . ?
C009 C00E C00B 119.3(5) . . ?
C009 C00E H00E 120.4 . . ?
C00B C00E H00E 120.4 . . ?
C00C C00F H00F 119.6 . . ?
C00G C00F C00C 120.8(5) . . ?
C00G C00F H00F 119.6 . . ?
C008 C00G H00G 119.9 . . ?
C00F C00G C008 120.2(5) . . ?
C00F C00G H00G 119.9 . . ?
C00A C00H H00H 109.5 . . ?
C00A C00H H00I 109.5 . . ?
C00A C00H H00J 109.5 . . ?
H00H C00H H00I 109.5 . . ?
H00H C00H H00J 109.5 . . ?
H00I C00H H00J 109.5 . . ?
C00A C00I H00K 109.5 . . ?
C00A C00I H00L 109.5 . . ?
C00A C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?
C00D C00J H00N 109.5 . . ?
C00D C00J H00O 109.5 . . ?
C00D C00J H00P 109.5 . . ?
H00N C00J H00O 109.5 . . ?
H00N C00J H00P 109.5 . . ?
H00O C00J H00P 109.5 . . ?
C00D C00K H00Q 109.5 . . ?
C00D C00K H00R 109.5 . . ?
C00D C00K H00S 109.5 . . ?
H00Q C00K H00R 109.5 . . ?
H00Q C00K H00S 109.5 . . ?
H00R C00K H00S 109.5 . . ?

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
Fe1 P1 C007 C006 1.5(4) . . . . ?
Fe1 P1 C007 C00C -175.4(4) . . . . ?
Fe1 P1 C00A C00H -167.2(3) . . . . ?
Fe1 P1 C00A C00I -42.0(4) . . . . ?
Fe1 P1 C00D C00J 54.0(5) . . . . ?
Fe1 P1 C00D C00K -69.0(5) . . . . ?
Fe1 N1 C006 C007 -2.2(6) . . . . ?
Fe1 N1 C006 C008 177.4(3) . . . . ?
Fe1 N1 C00B C00E -178.1(4) . . . . ?
P1 C007 C00C C00F 179.4(4) . . . . ?
N1 C006 C007 P1 0.1(6) . . . . ?
N1 C006 C007 C00C 177.1(4) . . . . ?
N1 C006 C008 C009 1.4(7) . . . . ?
N1 C006 C008 C00G -179.2(4) . . . . ?
N1 C00B C00E C009 -0.1(8) . . . . ?
C006 N1 C00B C00E 0.4(7) . . . . ?
C006 C007 C00C C00F 2.6(7) . . . . ?
C006 C008 C009 C00E -1.1(7) . . . . ?
C006 C008 C00G C00F 1.7(8) . . . . ?
C007 P1 C00A C00H -57.1(4) . . . . ?
C007 P1 C00A C00I 68.1(4) . . . . ?
C007 P1 C00D C00J -54.5(5) . . . . ?
C007 P1 C00D C00K -177.5(5) . . . . ?
C007 C006 C008 C009 -179.0(4) . . . . ?
C007 C006 C008 C00G 0.3(7) . . . . ?
C007 C00C C00F C00G -0.5(8) . . . . ?
C008 C006 C007 P1 -179.5(4) . . . . ?
C008 C006 C007 C00C -2.5(7) . . . . ?
C008 C009 C00E C00B 0.5(8) . . . . ?
C009 C008 C00G C00F -178.9(5) . . . . ?
C00A P1 C007 C006 -121.7(4) . . . . ?
C00A P1 C007 C00C 61.4(5) . . . . ?
C00A P1 C00D C00J -167.5(4) . . . . ?
C00A P1 C00D C00K 69.4(5) . . . . ?
C00B N1 C006 C007 179.4(4) . . . . ?
C00B N1 C006 C008 -1.0(7) . . . . ?
C00C C00F C00G C008 -1.7(8) . . . . ?
C00D P1 C007 C006 125.7(4) . . . . ?
C00D P1 C007 C00C -51.2(5) . . . . ?
C00D P1 C00A C00H 53.3(4) . . . . ?
C00D P1 C00A C00I 178.5(4) . . . . ?
C00G C008 C009 C00E 179.6(5) . . . . ?

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

data_psc96_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2284774'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 Br0.5 Co0.5 N P'
_chemical_formula_sum            'C15 H20 Br0.50 Co0.50 N P'
_chemical_formula_weight         314.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'

_cell_length_a                   21.7708(17)
_cell_length_b                   22.4926(19)
_cell_length_c                   24.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11910.1(17)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.578
_cell_measurement_theta_min      2.466
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0919 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.9183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2717
_reflns_number_total             3697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+56.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.625000 0.625000 0.52056(2) 0.02006(9) Uani 1 2 d S T P . .
Co1 Co 0.625000 0.625000 0.41789(2) 0.01541(10) Uani 1 2 d S T P . .
P1 P 0.68401(3) 0.55932(3) 0.37032(3) 0.01634(13) Uani 1 1 d . . . . .
N1 N 0.56165(9) 0.54985(8) 0.41398(8) 0.0173(4) Uani 1 1 d . . . . .
C1 C 0.50906(11) 0.54907(11) 0.44168(10) 0.0226(5) Uani 1 1 d . . . . .
H1 H 0.504034 0.576666 0.470904 0.027 Uiso 1 1 calc R U . . .
C2 C 0.46052(11) 0.50995(12) 0.43037(11) 0.0260(6) Uani 1 1 d . . . . .
H2 H 0.424068 0.510959 0.451819 0.031 Uiso 1 1 calc R U . . .
C3 C 0.46634(11) 0.47039(12) 0.38811(11) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.433346 0.444600 0.378929 0.030 Uiso 1 1 calc R U . . .
C4 C 0.52191(11) 0.46817(11) 0.35816(10) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.56928(10) 0.50837(10) 0.37286(10) 0.0171(4) Uani 1 1 d . . . . .
C6 C 0.53211(12) 0.42707(11) 0.31487(11) 0.0264(6) Uani 1 1 d . . . . .
H6 H 0.500412 0.400407 0.304253 0.032 Uiso 1 1 calc R U . . .
C7 C 0.58733(12) 0.42580(12) 0.28850(12) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.593831 0.398260 0.259461 0.036 Uiso 1 1 calc R U . . .
C8 C 0.63486(11) 0.46492(11) 0.30387(11) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.673101 0.463000 0.285137 0.031 Uiso 1 1 calc R U . . .
C9 C 0.62723(11) 0.50592(10) 0.34544(10) 0.0187(5) Uani 1 1 d . . . . .
C10 C 0.73595(11) 0.57078(11) 0.31074(10) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.751311 0.531202 0.298021 0.025 Uiso 1 1 calc R U . . .
C11 C 0.79116(12) 0.60873(13) 0.32903(12) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.776673 0.647831 0.341173 0.046 Uiso 1 1 calc R U . . .
H11B H 0.819563 0.613636 0.298098 0.046 Uiso 1 1 calc R U . . .
H11C H 0.812384 0.588863 0.359443 0.046 Uiso 1 1 calc R U . . .
C12 C 0.70307(12) 0.60132(13) 0.26299(11) 0.0284(6) Uani 1 1 d . . . . .
H12A H 0.669172 0.576165 0.250271 0.043 Uiso 1 1 calc R U . . .
H12B H 0.732121 0.607660 0.232773 0.043 Uiso 1 1 calc R U . . .
H12C H 0.686831 0.639714 0.275284 0.043 Uiso 1 1 calc R U . . .
C13 C 0.73258(12) 0.51240(12) 0.41676(11) 0.0241(5) Uani 1 1 d . . . . .
H13 H 0.761360 0.540171 0.435913 0.029 Uiso 1 1 calc R U . . .
C14 C 0.77254(14) 0.46531(14) 0.38886(12) 0.0382(7) Uani 1 1 d . . . . .
H14A H 0.746273 0.437321 0.368845 0.057 Uiso 1 1 calc R U . . .
H14B H 0.796179 0.443795 0.416782 0.057 Uiso 1 1 calc R U . . .
H14C H 0.800774 0.484656 0.363075 0.057 Uiso 1 1 calc R U . . .
C15 C 0.69311(13) 0.48385(12) 0.46153(11) 0.0307(6) Uani 1 1 d . . . . .
H15A H 0.667044 0.514232 0.478545 0.046 Uiso 1 1 calc R U . . .
H15B H 0.719771 0.466103 0.489538 0.046 Uiso 1 1 calc R U . . .
H15C H 0.667199 0.452896 0.445201 0.046 Uiso 1 1 calc R 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 Co1 2.4970(6) . ?
Co1 P1 2.2742(6) 4_665 ?
Co1 P1 2.2742(6) . ?
Co1 N1 2.1836(19) . ?
Co1 N1 2.1836(19) 4_665 ?
P1 C9 1.827(2) . ?
P1 C10 1.856(2) . ?
P1 C13 1.873(3) . ?
N1 C1 1.329(3) . ?
N1 C5 1.378(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
C4 C5 1.417(3) . ?
C4 C6 1.419(3) . ?
C5 C9 1.428(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.540(3) . ?
C10 C12 1.527(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.529(4) . ?
C13 C15 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
P1 Co1 Br1 120.581(18) . . ?
P1 Co1 Br1 120.579(18) 4_665 . ?
P1 Co1 P1 118.84(4) . 4_665 ?
N1 Co1 Br1 92.50(5) 4_665 . ?
N1 Co1 Br1 92.50(5) . . ?
N1 Co1 P1 97.11(5) 4_665 . ?
N1 Co1 P1 97.11(5) . 4_665 ?
N1 Co1 P1 80.31(5) . . ?
N1 Co1 P1 80.32(5) 4_665 4_665 ?
N1 Co1 N1 175.00(10) . 4_665 ?
C9 P1 Co1 102.32(8) . . ?
C9 P1 C10 104.17(11) . . ?
C9 P1 C13 102.21(11) . . ?
C10 P1 Co1 130.63(8) . . ?
C10 P1 C13 101.84(11) . . ?
C13 P1 Co1 112.22(9) . . ?
C1 N1 Co1 122.17(16) . . ?
C1 N1 C5 117.6(2) . . ?
C5 N1 Co1 118.67(14) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C6 122.7(2) . . ?
C5 C4 C6 119.3(2) . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C9 118.1(2) . . ?
C4 C5 C9 120.0(2) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 C4 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C5 C9 P1 114.69(17) . . ?
C8 C9 P1 126.96(19) . . ?
C8 C9 C5 118.3(2) . . ?
P1 C10 H10 108.8 . . ?
C11 C10 P1 109.09(18) . . ?
C11 C10 H10 108.8 . . ?
C12 C10 P1 111.76(17) . . ?
C12 C10 H10 108.8 . . ?
C12 C10 C11 109.6(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13 106.4 . . ?
C14 C13 P1 116.35(19) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 P1 110.42(17) . . ?
C15 C13 H13 106.4 . . ?
C15 C13 C14 110.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C9 C5 -16.56(18) . . . . ?
Co1 P1 C9 C8 163.3(2) . . . . ?
Co1 P1 C10 C11 67.1(2) . . . . ?
Co1 P1 C10 C12 -54.3(2) . . . . ?
Co1 P1 C13 C14 178.11(18) . . . . ?
Co1 P1 C13 C15 51.6(2) . . . . ?
Co1 N1 C1 C2 163.4(2) . . . . ?
Co1 N1 C5 C4 -162.60(18) . . . . ?
Co1 N1 C5 C9 18.4(3) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N1 C5 C9 P1 0.5(3) . . . . ?
N1 C5 C9 C8 -179.3(2) . . . . ?
C1 N1 C5 C4 3.4(3) . . . . ?
C1 N1 C5 C9 -175.6(2) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C4 C6 178.0(3) . . . . ?
C3 C4 C5 N1 -1.8(4) . . . . ?
C3 C4 C5 C9 177.1(2) . . . . ?
C3 C4 C6 C7 -178.0(3) . . . . ?
C4 C5 C9 P1 -178.45(18) . . . . ?
C4 C5 C9 C8 1.7(3) . . . . ?
C4 C6 C7 C8 0.2(4) . . . . ?
C5 N1 C1 C2 -2.1(4) . . . . ?
C5 C4 C6 C7 1.1(4) . . . . ?
C6 C4 C5 N1 179.0(2) . . . . ?
C6 C4 C5 C9 -2.1(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 P1 179.8(2) . . . . ?
C7 C8 C9 C5 -0.4(4) . . . . ?
C9 P1 C10 C11 -172.45(17) . . . . ?
C9 P1 C10 C12 66.1(2) . . . . ?
C9 P1 C13 C14 69.2(2) . . . . ?
C9 P1 C13 C15 -57.3(2) . . . . ?
C10 P1 C9 C5 -154.51(18) . . . . ?
C10 P1 C9 C8 25.3(3) . . . . ?
C10 P1 C13 C14 -38.3(2) . . . . ?
C10 P1 C13 C15 -164.87(19) . . . . ?
C13 P1 C9 C5 99.76(19) . . . . ?
C13 P1 C9 C8 -80.4(2) . . . . ?
C13 P1 C10 C11 -66.4(2) . . . . ?
C13 P1 C10 C12 172.15(18) . . . . ?

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

data_psc676_0m
_database_code_depnum_ccdc_archive 'CCDC 2284778'
loop_
_audit_author_name
_audit_author_address
'Nicolas Casaretto'
;CNRS Ecole Polytechnique
France
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H60 N3 Ni3 P3, [+ solvents]'
_chemical_formula_sum            'C45 H60 N3 Ni3 P3'
_chemical_formula_weight         912.00
_chemical_absolute_configuration reference
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   15.101(2)
_cell_length_b                   15.101(2)
_cell_length_c                   12.0727(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2384.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1511
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      19.73
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.9332.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24516
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.557
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                2006
_reflns_number_total             2997
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00(5)
 -0.00(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H008), C3(H009), C00E(H00E), C00H(H00L)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C007(H007), C00A(H00A)
3.c Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D), C00F(H00F,H00G,H00H), C00G(H00I,H00J,H00K), C00I(H00M,
 H00N,H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47866(7) 0.15175(7) 0.40205(12) 0.0180(3) Uani 1 1 d . . . . .
P1 P 0.44714(17) 0.04888(17) 0.5387(2) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.6092(5) 0.1556(5) 0.3808(6) 0.0194(19) Uani 1 1 d . . . . .
C004 C 0.6923(7) 0.0067(7) 0.6203(8) 0.027(2) Uani 1 1 d . . . . .
H004 H 0.709600 -0.027550 0.674676 0.032 Uiso 1 1 calc R U . . .
C005 C 0.5983(7) 0.0029(7) 0.6247(8) 0.028(2) Uani 1 1 d . . . . .
H005 H 0.552694 -0.033161 0.683740 0.033 Uiso 1 1 calc R U . . .
C006 C 0.5689(6) 0.0502(6) 0.5454(8) 0.020(2) Uani 1 1 d . . . . .
C007 C 0.7607(7) 0.0611(6) 0.5355(9) 0.026(2) Uani 1 1 d . . . . .
H007 H 0.823415 0.061090 0.530252 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7744(6) 0.2193(6) 0.2888(8) 0.020(2) Uani 1 1 d . . . . .
H008 H 0.804615 0.228288 0.213133 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8132(6) 0.1832(6) 0.3783(8) 0.024(3) Uani 1 1 d . . . . .
H009 H 0.870463 0.170232 0.360519 0.029 Uiso 1 1 calc R U . . .
C00A C 0.6750(6) 0.2051(6) 0.3000(8) 0.019(2) Uani 1 1 d . . . . .
H00A H 0.653096 0.233900 0.243854 0.023 Uiso 1 1 calc R U . . .
C00B C 0.3184(7) 0.0531(8) 0.7107(9) 0.037(3) Uani 1 1 d . . . . .
H00B H 0.295812 0.087704 0.658714 0.055 Uiso 1 1 calc R U . . .
H00C H 0.315730 0.075037 0.786405 0.055 Uiso 1 1 calc R U . . .
H00D H 0.273403 -0.021013 0.704585 0.055 Uiso 1 1 calc R U . . .
C00C C 0.7378(6) 0.1162(6) 0.4576(7) 0.0178(19) Uani 1 1 d . . . . .
C00D C 0.6397(7) 0.1077(6) 0.4621(7) 0.017(2) Uani 1 1 d . . . . .
C00E C 0.3500(7) -0.0876(7) 0.5225(9) 0.029(2) Uani 1 1 d . . . . .
H00E H 0.336407 -0.120696 0.597062 0.034 Uiso 1 1 calc R U . . .
C00F C 0.5050(8) 0.1943(8) 0.7016(9) 0.040(3) Uani 1 1 d . . . . .
H00F H 0.574691 0.208648 0.686333 0.060 Uiso 1 1 calc R U . . .
H00G H 0.500348 0.211843 0.778724 0.060 Uiso 1 1 calc R U . . .
H00H H 0.488229 0.235223 0.652063 0.060 Uiso 1 1 calc R U . . .
C00G C 0.3864(8) -0.1430(8) 0.4459(10) 0.044(3) Uani 1 1 d . . . . .
H00I H 0.399821 -0.111877 0.372082 0.066 Uiso 1 1 calc R U . . .
H00J H 0.333554 -0.215230 0.440663 0.066 Uiso 1 1 calc R U . . .
H00K H 0.449363 -0.137529 0.475586 0.066 Uiso 1 1 calc R U . . .
C00H C 0.4301(7) 0.0813(7) 0.6825(8) 0.028(2) Uani 1 1 d . . . . .
H00L H 0.449397 0.041698 0.733838 0.034 Uiso 1 1 calc R U . . .
C00I C 0.2472(7) -0.0980(8) 0.4781(10) 0.044(3) Uani 1 1 d . . . . .
H00M H 0.228743 -0.055713 0.523215 0.066 Uiso 1 1 calc R U . . .
H00N H 0.192736 -0.169613 0.482456 0.066 Uiso 1 1 calc R U . . .
H00O H 0.256248 -0.075020 0.400848 0.066 Uiso 1 1 calc R 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
Ni1 P1 2.150(3) . ?
Ni1 N1 1.960(7) . ?
Ni1 C2 1.985(9) 3_665 ?
Ni1 C3 1.981(8) 3_665 ?
P1 C006 1.830(8) . ?
P1 C00E 1.848(9) . ?
P1 C00H 1.857(10) . ?
N1 C00A 1.325(11) . ?
N1 C00D 1.426(10) . ?
C004 H004 0.9500 . ?
C004 C005 1.393(12) . ?
C004 C007 1.393(14) . ?
C005 H005 0.9500 . ?
C005 C006 1.394(12) . ?
C006 C00D 1.407(13) . ?
C007 H007 0.9500 . ?
C007 C00C 1.409(13) . ?
C2 H008 1.0000 . ?
C2 C3 1.459(12) . ?
C2 C00A 1.412(11) . ?
C3 H009 1.0000 . ?
C3 C00C 1.444(12) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00B H00D 0.9800 . ?
C00B C00H 1.557(12) . ?
C00C C00D 1.422(11) . ?
C00E H00E 1.0000 . ?
C00E C00G 1.523(14) . ?
C00E C00I 1.573(13) . ?
C00F H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F C00H 1.522(13) . ?
C00G H00I 0.9800 . ?
C00G H00J 0.9800 . ?
C00G H00K 0.9800 . ?
C00H H00L 1.0000 . ?
C00I H00M 0.9800 . ?
C00I H00N 0.9800 . ?
C00I H00O 0.9800 . ?

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 Ni1 P1 88.7(2) . . ?
N1 Ni1 C2 115.5(3) . 3_665 ?
N1 Ni1 C3 158.2(3) . 3_665 ?
C2 Ni1 P1 155.2(3) 3_665 . ?
C3 Ni1 P1 113.0(3) 3_665 . ?
C3 Ni1 C2 43.2(3) 3_665 3_665 ?
C006 P1 Ni1 99.7(3) . . ?
C006 P1 C00E 104.5(4) . . ?
C006 P1 C00H 103.1(5) . . ?
C00E P1 Ni1 119.3(3) . . ?
C00E P1 C00H 104.8(4) . . ?
C00H P1 Ni1 122.5(3) . . ?
C00A N1 Ni1 125.0(6) . . ?
C00A N1 C00D 116.8(7) . . ?
C00D N1 Ni1 118.1(6) . . ?
C005 C004 H004 120.2 . . ?
C005 C004 C007 119.5(9) . . ?
C007 C004 H004 120.2 . . ?
C004 C005 H005 118.9 . . ?
C004 C005 C006 122.1(9) . . ?
C006 C005 H005 118.9 . . ?
C005 C006 P1 126.9(7) . . ?
C005 C006 C00D 117.9(8) . . ?
C00D C006 P1 115.1(7) . . ?
C004 C007 H007 119.7 . . ?
C004 C007 C00C 120.7(8) . . ?
C00C C007 H007 119.7 . . ?
Ni1 C2 H008 119.1 2_655 . ?
C3 C2 Ni1 68.3(5) . 2_655 ?
C3 C2 H008 119.1 . . ?
C00A C2 Ni1 100.2(6) . 2_655 ?
C00A C2 H008 119.1 . . ?
C00A C2 C3 117.9(8) . . ?
Ni1 C3 H009 117.5 2_655 . ?
C2 C3 Ni1 68.6(5) . 2_655 ?
C2 C3 H009 117.5 . . ?
C00C C3 Ni1 110.9(6) . 2_655 ?
C00C C3 C2 115.4(7) . . ?
C00C C3 H009 117.5 . . ?
N1 C00A C2 126.6(8) . . ?
N1 C00A H00A 116.7 . . ?
C2 C00A H00A 116.7 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
C00H C00B H00B 109.5 . . ?
C00H C00B H00C 109.5 . . ?
C00H C00B H00D 109.5 . . ?
C007 C00C C3 121.0(8) . . ?
C007 C00C C00D 118.2(8) . . ?
C00D C00C C3 120.7(8) . . ?
C006 C00D N1 117.8(7) . . ?
C006 C00D C00C 121.3(8) . . ?
C00C C00D N1 120.9(8) . . ?
P1 C00E H00E 108.2 . . ?
C00G C00E P1 111.9(7) . . ?
C00G C00E H00E 108.2 . . ?
C00G C00E C00I 110.3(9) . . ?
C00I C00E P1 109.9(6) . . ?
C00I C00E H00E 108.2 . . ?
H00F C00F H00G 109.5 . . ?
H00F C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
C00H C00F H00F 109.5 . . ?
C00H C00F H00G 109.5 . . ?
C00H C00F H00H 109.5 . . ?
C00E C00G H00I 109.5 . . ?
C00E C00G H00J 109.5 . . ?
C00E C00G H00K 109.5 . . ?
H00I C00G H00J 109.5 . . ?
H00I C00G H00K 109.5 . . ?
H00J C00G H00K 109.5 . . ?
P1 C00H H00L 107.5 . . ?
C00B C00H P1 114.0(7) . . ?
C00B C00H H00L 107.5 . . ?
C00F C00H P1 108.3(7) . . ?
C00F C00H C00B 111.7(8) . . ?
C00F C00H H00L 107.5 . . ?
C00E C00I H00M 109.5 . . ?
C00E C00I H00N 109.5 . . ?
C00E C00I H00O 109.5 . . ?
H00M C00I H00N 109.5 . . ?
H00M C00I H00O 109.5 . . ?
H00N C00I H00O 109.5 . . ?

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
Ni1 P1 C006 C005 174.7(8) . . . . ?
Ni1 P1 C006 C00D -3.7(7) . . . . ?
Ni1 P1 C00E C00G 71.1(8) . . . . ?
Ni1 P1 C00E C00I -51.9(8) . . . . ?
Ni1 P1 C00H C00B 87.4(7) . . . . ?
Ni1 P1 C00H C00F -37.6(8) . . . . ?
Ni1 N1 C00A C2 172.4(6) . . . . ?
Ni1 N1 C00D C006 7.4(10) . . . . ?
Ni1 N1 C00D C00C -173.8(6) . . . . ?
Ni1 C2 C3 C00C 103.8(7) 2_655 . . . ?
Ni1 C2 C00A N1 -75.7(9) 2_655 . . . ?
Ni1 C3 C00C C007 -116.4(8) 2_655 . . . ?
Ni1 C3 C00C C00D 60.7(9) 2_655 . . . ?
P1 C006 C00D N1 -1.7(11) . . . . ?
P1 C006 C00D C00C 179.5(6) . . . . ?
C004 C005 C006 P1 178.3(7) . . . . ?
C004 C005 C006 C00D -3.3(14) . . . . ?
C004 C007 C00C C3 172.0(9) . . . . ?
C004 C007 C00C C00D -5.2(13) . . . . ?
C005 C004 C007 C00C 3.0(14) . . . . ?
C005 C006 C00D N1 179.7(7) . . . . ?
C005 C006 C00D C00C 0.9(13) . . . . ?
C006 P1 C00E C00G -39.0(9) . . . . ?
C006 P1 C00E C00I -162.0(7) . . . . ?
C006 P1 C00H C00B -162.0(6) . . . . ?
C006 P1 C00H C00F 73.1(7) . . . . ?
C007 C004 C005 C006 1.4(14) . . . . ?
C007 C00C C00D N1 -175.5(7) . . . . ?
C007 C00C C00D C006 3.2(13) . . . . ?
C2 C3 C00C C007 168.1(8) . . . . ?
C2 C3 C00C C00D -14.7(12) . . . . ?
C3 C2 C00A N1 -4.9(13) . . . . ?
C3 C00C C00D N1 7.3(12) . . . . ?
C3 C00C C00D C006 -174.0(8) . . . . ?
C00A N1 C00D C006 -176.7(8) . . . . ?
C00A N1 C00D C00C 2.1(11) . . . . ?
C00A C2 C3 Ni1 -90.3(7) . . . 2_655 ?
C00A C2 C3 C00C 13.5(12) . . . . ?
C00D N1 C00A C2 -3.2(12) . . . . ?
C00E P1 C006 C005 -61.4(9) . . . . ?
C00E P1 C006 C00D 120.2(7) . . . . ?
C00E P1 C00H C00B -52.9(7) . . . . ?
C00E P1 C00H C00F -177.8(6) . . . . ?
C00H P1 C006 C005 47.9(9) . . . . ?
C00H P1 C006 C00D -130.5(7) . . . . ?
C00H P1 C00E C00G -147.1(8) . . . . ?
C00H P1 C00E C00I 89.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.173 365.8 169.4 '3.96 O1C4H8'
2 0.333 0.667 0.026 12.0 0.0 ?
3 0.333 0.667 0.581 9.4 1.8 ?
4 0.667 0.333 0.526 12.0 0.0 ?
5 0.667 0.333 0.081 9.4 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(5)
2 -0.00(5)

# ===END
