# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_loic47
_database_code_depnum_ccdc_archive 'CCDC 1574118'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2016-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H25 Br N Ni O3 P'
_chemical_formula_sum            'C16 H25 Br N Ni O3 P'
_chemical_formula_weight         448.96
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7532(3)
_cell_length_b                   13.1865(3)
_cell_length_c                   11.4773(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.3600(10)
_cell_angle_gamma                90
_cell_volume                     1914.24(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.97
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  0.753555
_exptl_absorpt_correction_T_min  0.439527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1477 before and 0.0668 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1793 before and 0.0832 after correction.
 The Ratio of minimum to maximum transmission is 0.58.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 75144 reflections, Rint = 0.1085
 (55657 with I > 3sig(I), Rint = 0.1073)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evap of Et2O solution'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.162
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3651
_reflns_number_total             3778
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.083
_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)+(0.0763P)²+1.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1061
_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:
 C9(H9), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.14852(2) 0.70869(2) 0.73378(2) 0.02570(12) Uani 1 1 d . . . . .
Ni1 Ni 0.20438(3) 0.53879(3) 0.72097(3) 0.01861(13) Uani 1 1 d . . . . .
P1 P 0.30023(4) 0.55947(4) 0.88211(4) 0.01827(14) Uani 1 1 d . . . . .
O1 O 0.35004(12) 0.44863(12) 0.92345(14) 0.0229(3) Uani 1 1 d . . . . .
O2 O 0.12313(13) 0.33310(12) 0.58842(14) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.29549(12) 0.09287(12) 0.85452(14) 0.0243(3) Uani 1 1 d . . . . .
N1 N 0.14568(14) 0.53210(14) 0.55902(16) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.30357(15) 0.37064(16) 0.85281(18) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.23606(15) 0.39722(16) 0.75130(18) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.19134(16) 0.31195(17) 0.68761(18) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.21324(17) 0.21260(16) 0.7236(2) 0.0219(4) Uani 1 1 d . . . . .
H4 H 0.1821 0.1577 0.6780 0.026 Uiso 1 1 calc R . . . .
C5 C 0.28111(16) 0.19375(16) 0.82680(19) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.32796(16) 0.27303(17) 0.89323(19) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.3747 0.2613 0.9633 0.025 Uiso 1 1 calc R . . . .
C7 C 0.07255(19) 0.25016(17) 0.5240(2) 0.0281(5) Uani 1 1 d . . . . .
H7A H 0.0222 0.2762 0.4593 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.0349 0.2089 0.5763 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.1259 0.2085 0.4923 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.36319(18) 0.06963(18) 0.9602(2) 0.0268(5) Uani 1 1 d . . . . .
H8A H 0.4341 0.0963 0.9550 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.3669 -0.0041 0.9709 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.3349 0.1007 1.0272 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.42196(17) 0.63226(19) 0.8771(2) 0.0293(5) Uani 1 1 d . . . . .
H9 H 0.4755 0.6060 0.9413 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4099(2) 0.7462(2) 0.8981(3) 0.0439(7) Uani 1 1 d . . . . .
H10A H 0.3521 0.7731 0.8422 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.4759 0.7810 0.8873 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.3941 0.7574 0.9785 0.066 Uiso 1 1 calc GR . . . .
C11 C 0.4638(2) 0.6100(3) 0.7607(3) 0.0493(8) Uani 1 1 d . . . . .
H11A H 0.4687 0.5365 0.7501 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.5340 0.6404 0.7615 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.4155 0.6388 0.6958 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.24268(17) 0.60145(17) 1.01120(18) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.2294 0.6760 1.0037 0.028 Uiso 1 1 calc R . . . .
C13 C 0.13570(19) 0.54810(19) 1.0148(2) 0.0298(5) Uani 1 1 d . . . . .
H13A H 0.0904 0.5591 0.9403 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.1012 0.5760 1.0794 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.1474 0.4752 1.0272 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.3180(2) 0.5831(2) 1.1239(2) 0.0330(5) Uani 1 1 d . . . . .
H14A H 0.3317 0.5102 1.1334 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.2859 0.6085 1.1913 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.3847 0.6188 1.1192 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.11616(16) 0.53334(16) 0.4613(2) 0.0216(4) Uani 1 1 d . . . . .
C16 C 0.07837(18) 0.53130(19) 0.3364(2) 0.0266(5) Uani 1 1 d . . . . .
H16A H 0.1353 0.5528 0.2920 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.0181 0.5775 0.3197 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.0563 0.4623 0.3131 0.040 Uiso 1 1 calc GR . . . .


_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 2.3613(4) . ?
Ni1 P1 2.1000(6) . ?
Ni1 N1 1.9149(19) . ?
Ni1 C2 1.932(2) . ?
P1 O1 1.6395(16) . ?
P1 C9 1.832(2) . ?
P1 C12 1.822(2) . ?
O1 C1 1.394(2) . ?
O2 C3 1.370(3) . ?
O2 C7 1.427(3) . ?
O3 C5 1.375(3) . ?
O3 C8 1.429(3) . ?
N1 C15 1.136(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.420(3) . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.533(4) . ?
C9 C11 1.529(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.540(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.454(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 88.17(2) . . ?
N1 Ni1 Br1 91.18(6) . . ?
N1 Ni1 P1 166.40(6) . . ?
N1 Ni1 C2 100.20(8) . . ?
C2 Ni1 Br1 164.43(6) . . ?
C2 Ni1 P1 83.23(6) . . ?
O1 P1 Ni1 107.42(6) . . ?
O1 P1 C9 100.24(10) . . ?
O1 P1 C12 102.53(9) . . ?
C9 P1 Ni1 116.11(8) . . ?
C12 P1 Ni1 120.40(7) . . ?
C12 P1 C9 107.33(11) . . ?
C1 O1 P1 111.67(13) . . ?
C3 O2 C7 118.10(17) . . ?
C5 O3 C8 116.88(17) . . ?
C15 N1 Ni1 174.97(19) . . ?
O1 C1 C2 117.98(18) . . ?
C6 C1 O1 115.39(18) . . ?
C6 C1 C2 126.62(19) . . ?
C1 C2 Ni1 118.90(15) . . ?
C1 C2 C3 113.16(19) . . ?
C3 C2 Ni1 127.68(15) . . ?
O2 C3 C2 115.91(19) . . ?
O2 C3 C4 121.35(19) . . ?
C4 C3 C2 122.73(19) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.88(19) . . ?
C5 C4 H4 120.1 . . ?
O3 C5 C4 114.72(19) . . ?
O3 C5 C6 124.6(2) . . ?
C6 C5 C4 120.6(2) . . ?
C1 C6 H6 121.5 . . ?
C5 C6 C1 116.96(19) . . ?
C5 C6 H6 121.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9 107.2 . . ?
C10 C9 P1 113.96(18) . . ?
C10 C9 H9 107.2 . . ?
C11 C9 P1 108.59(18) . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 112.3(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 108.1 . . ?
C13 C12 P1 109.50(15) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 P1 111.42(16) . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 111.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 178.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 O1 C1 -9.41(15) . . . . ?
Ni1 P1 C9 C10 92.02(19) . . . . ?
Ni1 P1 C9 C11 -34.0(2) . . . . ?
Ni1 P1 C12 C13 40.09(18) . . . . ?
Ni1 P1 C12 C14 163.98(14) . . . . ?
Ni1 C2 C3 O2 4.9(3) . . . . ?
Ni1 C2 C3 C4 -174.10(17) . . . . ?
P1 O1 C1 C2 8.9(2) . . . . ?
P1 O1 C1 C6 -169.60(15) . . . . ?
O1 P1 C9 C10 -152.69(18) . . . . ?
O1 P1 C9 C11 81.3(2) . . . . ?
O1 P1 C12 C13 -78.98(16) . . . . ?
O1 P1 C12 C14 44.91(18) . . . . ?
O1 C1 C2 Ni1 -4.0(3) . . . . ?
O1 C1 C2 C3 -178.62(17) . . . . ?
O1 C1 C6 C5 178.44(18) . . . . ?
O2 C3 C4 C5 -178.37(19) . . . . ?
O3 C5 C6 C1 -179.24(19) . . . . ?
C1 C2 C3 O2 178.92(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 O3 178.97(19) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C6 C1 C2 Ni1 174.37(17) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 O2 C3 C2 -177.37(19) . . . . ?
C7 O2 C3 C4 1.6(3) . . . . ?
C8 O3 C5 C4 -179.22(18) . . . . ?
C8 O3 C5 C6 0.5(3) . . . . ?
C9 P1 O1 C1 -131.10(15) . . . . ?
C9 P1 C12 C13 175.94(15) . . . . ?
C9 P1 C12 C14 -60.17(19) . . . . ?
C12 P1 O1 C1 118.40(15) . . . . ?
C12 P1 C9 C10 -46.0(2) . . . . ?
C12 P1 C9 C11 -171.98(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_loic94
_database_code_depnum_ccdc_archive 'CCDC 1574124'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H21 Br N Ni O P'
_chemical_formula_sum            'C14 H21 Br N Ni O P'
_chemical_formula_weight         388.91
_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 0.0150 0.0070 '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 -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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                   7.4137(4)
_cell_length_b                   9.6993(5)
_cell_length_c                   12.7577(7)
_cell_angle_alpha                97.074(2)
_cell_angle_beta                 101.279(2)
_cell_angle_gamma                111.252(2)
_cell_volume                     819.36(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.611
_cell_measurement_theta_min      3.146
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    9.146
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1288 before and 0.0726 after correction. The Ratio of minimum to maximum transmission is 0.7766. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_preparation       'Slow evap Et2O'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.638
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3695
_reflns_number_total             3772
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.251
_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)+(0.0682P)²+0.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1087
_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:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C)
;
_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 -0.03009(4) 0.05590(3) 0.22565(2) 0.03443(11) Uani 1 1 d . . . . .
Ni1 Ni 0.16570(4) 0.31538(3) 0.29670(2) 0.02292(11) Uani 1 1 d . . . . .
P1 P 0.26456(8) 0.33537(6) 0.15355(4) 0.02179(14) Uani 1 1 d . . . . .
O1 O 0.3600(3) 0.51693(18) 0.15275(14) 0.0300(3) Uani 1 1 d . . . . .
N1 N 0.0916(3) 0.3007(3) 0.43163(17) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.3940(3) 0.6050(3) 0.25576(19) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.3233(3) 0.5291(3) 0.33538(19) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.3768(4) 0.6206(3) 0.4403(2) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.3373 0.5753 0.4986 0.042 Uiso 1 1 calc R . . . .
C4 C 0.4871(4) 0.7768(3) 0.4604(2) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.5232 0.8359 0.5322 0.050 Uiso 1 1 calc R . . . .
C5 C 0.5443(4) 0.8465(3) 0.3769(3) 0.0405(6) Uani 1 1 d . . . . .
H5 H 0.6152 0.9532 0.3910 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4978(3) 0.7599(3) 0.2720(2) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.5360 0.8056 0.2137 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0871(3) 0.2598(2) 0.01872(18) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.0456 0.1475 0.0020 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1000(4) 0.2914(3) 0.0210(2) 0.0352(5) Uani 1 1 d . . . . .
H8A H -0.1681 0.2367 0.0711 0.053 Uiso 1 1 calc GR . . . .
H8B H -0.1907 0.2574 -0.0527 0.053 Uiso 1 1 calc GR . . . .
H8C H -0.0610 0.4003 0.0460 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.1828(4) 0.3231(3) -0.0704(2) 0.0376(6) Uani 1 1 d . . . . .
H9A H 0.2318 0.4338 -0.0535 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.0828 0.2826 -0.1412 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.2951 0.2934 -0.0734 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.4737(3) 0.2790(3) 0.1459(2) 0.0300(5) Uani 1 1 d . . . . .
H10 H 0.5346 0.3257 0.0888 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6347(4) 0.3444(4) 0.2542(3) 0.0548(9) Uani 1 1 d . . . . .
H11A H 0.6657 0.4525 0.2766 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.7560 0.3308 0.2453 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.5858 0.2917 0.3102 0.082 Uiso 1 1 calc GR . . . .
C12 C 0.4057(4) 0.1075(3) 0.1104(3) 0.0413(6) Uani 1 1 d . . . . .
H12A H 0.3330 0.0571 0.1606 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.5232 0.0829 0.1120 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.3175 0.0726 0.0360 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.0511(4) 0.2733(3) 0.5102(2) 0.0327(5) Uani 1 1 d . . . . .
C14 C 0.0015(4) 0.2345(4) 0.6108(2) 0.0439(7) Uani 1 1 d . . . . .
H14A H -0.0961 0.1294 0.5950 0.066 Uiso 1 1 calc GR . . . .
H14B H -0.0559 0.3021 0.6407 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.1233 0.2458 0.6642 0.066 Uiso 1 1 calc GR . . . .


_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 2.3533(4) . ?
Ni1 P1 2.1018(6) . ?
Ni1 N1 1.913(2) . ?
Ni1 C2 1.916(2) . ?
P1 O1 1.6450(16) . ?
P1 C7 1.825(2) . ?
P1 C10 1.837(2) . ?
O1 C1 1.399(3) . ?
N1 C13 1.137(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.408(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.530(3) . ?
C7 C9 1.531(3) . ?
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 1.525(4) . ?
C10 C12 1.531(3) . ?
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 C14 1.458(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 90.681(19) . . ?
N1 Ni1 Br1 90.92(7) . . ?
N1 Ni1 P1 176.66(6) . . ?
N1 Ni1 C2 96.03(10) . . ?
C2 Ni1 Br1 172.62(7) . . ?
C2 Ni1 P1 82.51(7) . . ?
O1 P1 Ni1 107.01(6) . . ?
O1 P1 C7 100.92(9) . . ?
O1 P1 C10 102.96(10) . . ?
C7 P1 Ni1 120.99(7) . . ?
C7 P1 C10 106.41(11) . . ?
C10 P1 Ni1 116.02(8) . . ?
C1 O1 P1 110.99(14) . . ?
C13 N1 Ni1 170.4(2) . . ?
O1 C1 C2 117.32(19) . . ?
C6 C1 O1 117.7(2) . . ?
C6 C1 C2 124.9(2) . . ?
C1 C2 Ni1 119.67(17) . . ?
C1 C2 C3 115.3(2) . . ?
C3 C2 Ni1 125.07(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 117.7(2) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
P1 C7 H7 107.9 . . ?
C8 C7 P1 109.60(16) . . ?
C8 C7 H7 107.9 . . ?
C8 C7 C9 111.8(2) . . ?
C9 C7 P1 111.56(17) . . ?
C9 C7 H7 107.9 . . ?
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 107.2 . . ?
C11 C10 P1 109.88(17) . . ?
C11 C10 H10 107.2 . . ?
C11 C10 C12 112.3(3) . . ?
C12 C10 P1 112.69(16) . . ?
C12 C10 H10 107.2 . . ?
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 . . ?
N1 C13 C14 178.2(3) . . ?
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 . . ?

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 O1 C1 14.74(16) . . . . ?
Ni1 P1 C7 C8 40.31(18) . . . . ?
Ni1 P1 C7 C9 164.70(14) . . . . ?
Ni1 P1 C10 C11 -44.9(2) . . . . ?
Ni1 P1 C10 C12 81.1(2) . . . . ?
Ni1 C2 C3 C4 -177.9(2) . . . . ?
P1 O1 C1 C2 -7.1(2) . . . . ?
P1 O1 C1 C6 171.81(17) . . . . ?
O1 P1 C7 C8 -77.29(16) . . . . ?
O1 P1 C7 C9 47.10(19) . . . . ?
O1 P1 C10 C11 71.6(2) . . . . ?
O1 P1 C10 C12 -162.38(19) . . . . ?
O1 C1 C2 Ni1 -5.6(3) . . . . ?
O1 C1 C2 C3 174.5(2) . . . . ?
O1 C1 C6 C5 -175.5(2) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C1 C6 C5 3.3(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 C1 C2 Ni1 175.62(18) . . . . ?
C6 C1 C2 C3 -4.3(3) . . . . ?
C7 P1 O1 C1 142.14(15) . . . . ?
C7 P1 C10 C11 177.3(2) . . . . ?
C7 P1 C10 C12 -56.7(2) . . . . ?
C10 P1 O1 C1 -108.01(16) . . . . ?
C10 P1 C7 C8 175.56(16) . . . . ?
C10 P1 C7 C9 -60.04(19) . . . . ?

_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_loic18
_database_code_depnum_ccdc_archive 'CCDC 1574121'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Br2 Ni2 O4 P2'
_chemical_formula_sum            'C26 H40 Br2 Ni2 O4 P2'
_chemical_formula_weight         755.76
_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 0.0150 0.0070 '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 -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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                   24.6811(8)
_cell_length_b                   8.6173(3)
_cell_length_c                   15.0729(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.9950(10)
_cell_angle_gamma                90
_cell_volume                     3096.61(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9789
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.668
_cell_measurement_theta_min      5.113
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.686
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8040.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.765
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6833
_reflns_number_total             7083
_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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.7114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0603
_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. Uiso/Uaniso restraints and constraints
Uanis(O3B) = Uanis(O3A)
Uanis(O4B) = Uanis(O4A)
Uanis(C14B) = Uanis(C14A)
Uanis(C19B) = Uanis(C19A)
Uanis(C18B) = Uanis(C18A)
Uanis(C17B) = Uanis(C17A)
Uanis(C16B) = Uanis(C16A)
Uanis(C15B) = Uanis(C15A)
Uanis(C20A) = Uanis(C20B)
3. Others
 Sof(O3B)=Sof(O4B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=
 Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C21(H21), C24(H24)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C16A(H16A), C17A(H17A), C19A(H19A), C16B(H16B),
 C17B(H17B), C19B(H19B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C20A(H20A,H20B,H20C), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75281(2) 0.60893(2) 0.38179(2) 0.02699(5) Uani 1 1 d . . . . .
Br2 Br 0.77544(2) 0.77262(2) 0.58446(2) 0.03142(6) Uani 1 1 d . . . . .
Ni1 Ni 0.69899(2) 0.62818(3) 0.49210(2) 0.02157(6) Uani 1 1 d . . . . .
Ni2 Ni 0.81968(2) 0.56564(3) 0.52476(2) 0.02114(6) Uani 1 1 d . . . . .
P1 P 0.64915(2) 0.66859(5) 0.58340(3) 0.02249(9) Uani 1 1 d . . . . .
P2 P 0.85133(2) 0.37070(5) 0.47161(3) 0.02557(9) Uani 1 1 d . . . . .
O1 O 0.59363(5) 0.55691(15) 0.55342(8) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.50108(5) 0.19647(16) 0.33226(9) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.59405(7) 0.4696(2) 0.47578(11) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.63988(7) 0.48716(19) 0.43730(11) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.63806(8) 0.3911(2) 0.36175(12) 0.0270(3) Uani 1 1 d . . . . .
H3 H 0.6684 0.3947 0.3338 0.032 Uiso 1 1 calc R . . . .
C4 C 0.59344(8) 0.2898(2) 0.32568(12) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.5940 0.2256 0.2747 0.035 Uiso 1 1 calc R . . . .
C5 C 0.54844(7) 0.2838(2) 0.36481(12) 0.0260(3) Uani 1 1 d . . . . .
C6 C 0.54872(7) 0.3731(2) 0.44194(12) 0.0260(3) Uani 1 1 d . . . . .
H6 H 0.5187 0.3677 0.4704 0.031 Uiso 1 1 calc R . . . .
C7 C 0.49543(9) 0.1176(3) 0.24744(17) 0.0452(5) Uani 1 1 d . . . . .
H7A H 0.5004 0.1915 0.2008 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.4580 0.0709 0.2278 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.5240 0.0361 0.2553 0.068 Uiso 1 1 calc GR . . . .
C8 C 0.61575(8) 0.8580(2) 0.58311(13) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.5884 0.8480 0.6215 0.034 Uiso 1 1 calc R . . . .
C9 C 0.58203(10) 0.8992(3) 0.48606(15) 0.0448(5) Uani 1 1 d . . . . .
H9A H 0.6077 0.9179 0.4473 0.067 Uiso 1 1 calc GR . . . .
H9B H 0.5599 0.9930 0.4880 0.067 Uiso 1 1 calc GR . . . .
H9C H 0.5568 0.8132 0.4606 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.65731(9) 0.9863(2) 0.62633(15) 0.0368(4) Uani 1 1 d . . . . .
H10A H 0.6779 0.9553 0.6885 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.6368 1.0827 0.6293 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.6838 1.0030 0.5888 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.67984(8) 0.6120(2) 0.70228(12) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.7130 0.6803 0.7275 0.033 Uiso 1 1 calc R . . . .
C12 C 0.63920(9) 0.6316(2) 0.76294(13) 0.0351(4) Uani 1 1 d . . . . .
H12A H 0.6311 0.7421 0.7681 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.6562 0.5894 0.8242 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.6043 0.5760 0.7354 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.70111(11) 0.4443(2) 0.70331(15) 0.0431(5) Uani 1 1 d . . . . .
H13A H 0.6697 0.3756 0.6752 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.7177 0.4118 0.7669 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.7295 0.4384 0.6685 0.065 Uiso 1 1 calc GR . . . .
C21 C 0.88742(9) 0.3910(2) 0.38017(15) 0.0368(4) Uani 1 1 d . . . . .
H21 H 0.9121 0.2981 0.3834 0.044 Uiso 1 1 calc R . . . .
C22 C 0.92549(11) 0.5329(3) 0.4005(2) 0.0571(7) Uani 1 1 d . . . . .
H22A H 0.9025 0.6272 0.3920 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.9500 0.5348 0.3587 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.9485 0.5281 0.4641 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.84878(11) 0.3974(3) 0.28269(15) 0.0479(6) Uani 1 1 d . . . . .
H23A H 0.8263 0.3023 0.2704 0.072 Uiso 1 1 calc GR . . . .
H23B H 0.8715 0.4065 0.2383 0.072 Uiso 1 1 calc GR . . . .
H23C H 0.8238 0.4874 0.2770 0.072 Uiso 1 1 calc GR . . . .
C24 C 0.80092(9) 0.2125(2) 0.43949(14) 0.0328(4) Uani 1 1 d . . . . .
H24 H 0.7736 0.2427 0.3806 0.039 Uiso 1 1 calc R . . . .
C25 C 0.76776(9) 0.1928(2) 0.51153(16) 0.0386(4) Uani 1 1 d . . . . .
H25A H 0.7935 0.1666 0.5708 0.058 Uiso 1 1 calc GR . . . .
H25B H 0.7402 0.1092 0.4926 0.058 Uiso 1 1 calc GR . . . .
H25C H 0.7483 0.2898 0.5173 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.82869(12) 0.0605(3) 0.4219(2) 0.0516(6) Uani 1 1 d . . . . .
H26A H 0.8469 0.0756 0.3720 0.077 Uiso 1 1 calc GR . . . .
H26B H 0.8001 -0.0208 0.4047 0.077 Uiso 1 1 calc GR . . . .
H26C H 0.8568 0.0294 0.4778 0.077 Uiso 1 1 calc GR . . . .
O3A O 0.9036(6) 0.3098(13) 0.5619(7) 0.0286(12) Uani 0.548(2) 1 d . . P A 1
O4A O 0.99827(11) 0.4189(3) 0.87705(17) 0.0386(5) Uani 0.548(2) 1 d . . P A 1
C14A C 0.9101(5) 0.3990(12) 0.6419(7) 0.0213(13) Uani 0.548(2) 1 d . . P A 1
C15A C 0.8740(11) 0.5272(14) 0.6356(17) 0.0215(18) Uani 0.548(2) 1 d . . P A 1
C16A C 0.8820(5) 0.6099(9) 0.7176(9) 0.0291(12) Uani 0.548(2) 1 d . . P A 1
H16A H 0.8582 0.6957 0.7199 0.035 Uiso 0.548(2) 1 calc R . P A 1
C17A C 0.9237(3) 0.5714(6) 0.7963(4) 0.0297(10) Uani 0.548(2) 1 d . . P A 1
H17A H 0.9279 0.6316 0.8505 0.036 Uiso 0.548(2) 1 calc R . P A 1
C18A C 0.9588(2) 0.4469(6) 0.7966(4) 0.0255(9) Uani 0.548(2) 1 d . . P A 1
C19A C 0.9526(3) 0.3576(6) 0.7174(4) 0.0247(9) Uani 0.548(2) 1 d . . P A 1
H19A H 0.9765 0.2721 0.7154 0.030 Uiso 0.548(2) 1 calc R . P A 1
C20A C 1.0400(2) 0.3094(5) 0.8769(3) 0.0451(7) Uani 0.548(2) 1 d . . P A 1
H20A H 1.0597 0.3379 0.8305 0.068 Uiso 0.548(2) 1 calc GR . P A 1
H20B H 1.0229 0.2068 0.8625 0.068 Uiso 0.548(2) 1 calc GR . P A 1
H20C H 1.0668 0.3067 0.9376 0.068 Uiso 0.548(2) 1 calc GR . P A 1
O3B O 0.8994(7) 0.2831(16) 0.5432(9) 0.0286(12) Uani 0.452(2) 1 d . . P A 2
O4B O 1.00700(15) 0.3307(4) 0.8488(2) 0.0386(5) Uani 0.452(2) 1 d . . P A 2
C14B C 0.9097(7) 0.3664(15) 0.6242(9) 0.0213(13) Uani 0.452(2) 1 d . . P A 2
C15B C 0.8759(13) 0.4927(19) 0.632(2) 0.0215(18) Uani 0.452(2) 1 d . . P A 2
C16B C 0.8892(6) 0.5690(12) 0.7184(11) 0.0291(12) Uani 0.452(2) 1 d . . P A 2
H16B H 0.8676 0.6563 0.7267 0.035 Uiso 0.452(2) 1 calc R . P A 2
C17B C 0.9333(4) 0.5201(8) 0.7917(6) 0.0297(10) Uani 0.452(2) 1 d . . P A 2
H17B H 0.9418 0.5745 0.8484 0.036 Uiso 0.452(2) 1 calc R . P A 2
C18B C 0.9642(3) 0.3921(7) 0.7804(5) 0.0255(9) Uani 0.452(2) 1 d . . P A 2
C19B C 0.9530(4) 0.3128(8) 0.6975(6) 0.0247(9) Uani 0.452(2) 1 d . . P A 2
H19B H 0.9743 0.2238 0.6906 0.030 Uiso 0.452(2) 1 calc R . P A 2
C20B C 1.0199(2) 0.4091(6) 0.9368(3) 0.0451(7) Uani 0.452(2) 1 d . . P A 2
H20D H 1.0295 0.5176 0.9286 0.068 Uiso 0.452(2) 1 calc GR . P A 2
H20E H 1.0518 0.3576 0.9789 0.068 Uiso 0.452(2) 1 calc GR . P A 2
H20F H 0.9872 0.4050 0.9622 0.068 Uiso 0.452(2) 1 calc GR . P A 2


_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 2.3875(3) . ?
Br1 Ni2 2.3803(3) . ?
Br2 Ni1 2.3851(3) . ?
Br2 Ni2 2.3857(3) . ?
Ni1 Ni2 2.9406(3) . ?
Ni1 P1 2.0985(5) . ?
Ni1 C2 1.9140(17) . ?
Ni2 P2 2.0972(5) . ?
Ni2 C15A 1.88(2) . ?
Ni2 C15B 1.95(3) . ?
P1 O1 1.6394(13) . ?
P1 C8 1.8279(18) . ?
P1 C11 1.8223(18) . ?
P2 C21 1.8329(19) . ?
P2 C24 1.825(2) . ?
P2 O3A 1.698(12) . ?
P2 O3B 1.575(16) . ?
O1 C1 1.394(2) . ?
O2 C5 1.370(2) . ?
O2 C7 1.423(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.381(2) . ?
C2 C3 1.399(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.526(3) . ?
C8 C10 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.531(3) . ?
C11 C13 1.536(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.524(3) . ?
C21 C23 1.532(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(3) . ?
C24 C26 1.533(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O3A C14A 1.403(7) . ?
O4A C18A 1.366(7) . ?
O4A C20A 1.397(6) . ?
C14A C15A 1.407(18) . ?
C14A C19A 1.380(15) . ?
C15A C16A 1.40(2) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.394(13) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.379(6) . ?
C18A C19A 1.395(6) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
O3B C14B 1.382(10) . ?
O4B C18B 1.377(9) . ?
O4B C20B 1.448(6) . ?
C14B C15B 1.40(2) . ?
C14B C19B 1.401(19) . ?
C15B C16B 1.41(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.399(16) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.376(6) . ?
C18B C19B 1.388(7) . ?
C19B H19B 0.9500 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 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
Ni2 Br1 Ni1 76.159(10) . . ?
Ni1 Br2 Ni2 76.104(10) . . ?
Br1 Ni1 Ni2 51.811(8) . . ?
Br2 Ni1 Br1 86.789(10) . . ?
Br2 Ni1 Ni2 51.957(8) . . ?
P1 Ni1 Br1 173.927(17) . . ?
P1 Ni1 Br2 92.296(15) . . ?
P1 Ni1 Ni2 131.367(16) . . ?
C2 Ni1 Br1 98.90(5) . . ?
C2 Ni1 Br2 169.35(5) . . ?
C2 Ni1 Ni2 125.58(5) . . ?
C2 Ni1 P1 82.98(5) . . ?
Br1 Ni2 Br2 86.937(10) . . ?
Br1 Ni2 Ni1 52.030(8) . . ?
Br2 Ni2 Ni1 51.939(8) . . ?
P2 Ni2 Br1 91.102(16) . . ?
P2 Ni2 Br2 174.294(18) . . ?
P2 Ni2 Ni1 122.970(17) . . ?
C15A Ni2 Br1 178.0(6) . . ?
C15A Ni2 Br2 95.0(5) . . ?
C15A Ni2 Ni1 129.7(7) . . ?
C15A Ni2 P2 87.0(5) . . ?
C15B Ni2 Br1 169.4(5) . . ?
C15B Ni2 Br2 103.0(7) . . ?
C15B Ni2 Ni1 132.2(9) . . ?
C15B Ni2 P2 78.7(6) . . ?
O1 P1 Ni1 108.17(5) . . ?
O1 P1 C8 100.32(8) . . ?
O1 P1 C11 102.65(8) . . ?
C8 P1 Ni1 119.15(6) . . ?
C11 P1 Ni1 115.81(6) . . ?
C11 P1 C8 108.29(8) . . ?
C21 P2 Ni2 120.82(7) . . ?
C24 P2 Ni2 113.83(6) . . ?
C24 P2 C21 107.61(9) . . ?
O3A P2 Ni2 102.8(3) . . ?
O3A P2 C21 102.5(5) . . ?
O3A P2 C24 107.8(4) . . ?
O3B P2 Ni2 114.3(4) . . ?
O3B P2 C21 97.7(6) . . ?
O3B P2 C24 99.5(5) . . ?
C1 O1 P1 111.17(10) . . ?
C5 O2 C7 117.43(15) . . ?
O1 C1 C2 118.01(15) . . ?
C6 C1 O1 116.99(15) . . ?
C6 C1 C2 124.99(15) . . ?
C1 C2 Ni1 119.67(12) . . ?
C3 C2 Ni1 125.96(13) . . ?
C3 C2 C1 114.33(15) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.76(16) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.62(16) . . ?
C5 C4 H4 120.2 . . ?
O2 C5 C4 124.83(16) . . ?
O2 C5 C6 114.97(15) . . ?
C4 C5 C6 120.19(16) . . ?
C1 C6 C5 118.00(16) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.0 . . ?
C9 C8 P1 110.11(13) . . ?
C9 C8 H8 107.0 . . ?
C9 C8 C10 112.22(17) . . ?
C10 C8 P1 113.02(13) . . ?
C10 C8 H8 107.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.8 . . ?
C12 C11 P1 112.81(13) . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C13 111.89(16) . . ?
C13 C11 P1 108.41(13) . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C21 H21 107.2 . . ?
C22 C21 P2 108.62(15) . . ?
C22 C21 H21 107.2 . . ?
C22 C21 C23 111.3(2) . . ?
C23 C21 P2 114.94(15) . . ?
C23 C21 H21 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 107.3 . . ?
C25 C24 P2 110.37(14) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 111.90(17) . . ?
C26 C24 P2 112.31(15) . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14A O3A P2 114.5(8) . . ?
C18A O4A C20A 118.3(3) . . ?
O3A C14A C15A 116.2(13) . . ?
C19A C14A O3A 117.4(8) . . ?
C19A C14A C15A 126.3(11) . . ?
C14A C15A Ni2 119.4(13) . . ?
C16A C15A Ni2 127.0(11) . . ?
C16A C15A C14A 113.5(17) . . ?
C15A C16A H16A 118.8 . . ?
C17A C16A C15A 122.5(10) . . ?
C17A C16A H16A 118.8 . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A C16A 120.8(6) . . ?
C18A C17A H17A 119.6 . . ?
O4A C18A C17A 116.3(5) . . ?
O4A C18A C19A 123.9(4) . . ?
C17A C18A C19A 119.8(5) . . ?
C14A C19A C18A 117.1(5) . . ?
C14A C19A H19A 121.5 . . ?
C18A C19A H19A 121.5 . . ?
O4A C20A H20A 109.5 . . ?
O4A C20A H20B 109.5 . . ?
O4A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C14B O3B P2 106.9(10) . . ?
C18B O4B C20B 116.8(4) . . ?
O3B C14B C15B 120.4(18) . . ?
O3B C14B C19B 117.0(10) . . ?
C15B C14B C19B 122.6(15) . . ?
C14B C15B Ni2 119.5(19) . . ?
C14B C15B C16B 116(2) . . ?
C16B C15B Ni2 124.0(13) . . ?
C15B C16B H16B 118.9 . . ?
C17B C16B C15B 122.1(12) . . ?
C17B C16B H16B 118.9 . . ?
C16B C17B H17B 120.5 . . ?
C18B C17B C16B 119.1(8) . . ?
C18B C17B H17B 120.5 . . ?
O4B C18B C19B 114.8(6) . . ?
C17B C18B O4B 123.9(6) . . ?
C17B C18B C19B 121.2(7) . . ?
C14B C19B H19B 120.6 . . ?
C18B C19B C14B 118.7(7) . . ?
C18B C19B H19B 120.6 . . ?
O4B C20B H20D 109.5 . . ?
O4B C20B H20E 109.5 . . ?
O4B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
Br2 Ni2 C15A C14A 173.7(16) . . . . ?
Br2 Ni2 C15A C16A -3.4(19) . . . . ?
Ni1 Ni2 C15A C14A 130.8(14) . . . . ?
Ni1 Ni2 C15A C16A -46(2) . . . . ?
Ni1 P1 O1 C1 -1.23(12) . . . . ?
Ni1 P1 C8 C9 53.26(16) . . . . ?
Ni1 P1 C8 C10 -73.12(14) . . . . ?
Ni1 P1 C11 C12 -174.96(11) . . . . ?
Ni1 P1 C11 C13 -50.47(15) . . . . ?
Ni1 C2 C3 C4 179.58(14) . . . . ?
Ni2 P2 C21 C22 41.23(19) . . . . ?
Ni2 P2 C21 C23 -84.17(17) . . . . ?
Ni2 P2 C24 C25 -41.35(16) . . . . ?
Ni2 P2 C24 C26 -166.99(14) . . . . ?
Ni2 P2 O3A C14A 0.9(10) . . . . ?
Ni2 P2 O3B C14B -2.6(13) . . . . ?
Ni2 C15A C16A C17A 179.8(12) . . . . ?
Ni2 C15B C16B C17B -174.4(14) . . . . ?
P1 O1 C1 C2 0.88(19) . . . . ?
P1 O1 C1 C6 -178.47(13) . . . . ?
P2 Ni2 C15A C14A -0.9(16) . . . . ?
P2 Ni2 C15A C16A -178.0(19) . . . . ?
P2 O3A C14A C15A -1.7(17) . . . . ?
P2 O3A C14A C19A -178.7(9) . . . . ?
P2 O3B C14B C15B 6(2) . . . . ?
P2 O3B C14B C19B -177.6(12) . . . . ?
O1 P1 C8 C9 -64.42(15) . . . . ?
O1 P1 C8 C10 169.20(13) . . . . ?
O1 P1 C11 C12 -57.34(14) . . . . ?
O1 P1 C11 C13 67.14(15) . . . . ?
O1 C1 C2 Ni1 0.0(2) . . . . ?
O1 C1 C2 C3 177.68(15) . . . . ?
O1 C1 C6 C5 -179.53(15) . . . . ?
O2 C5 C6 C1 -176.99(15) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 O2 175.97(17) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C6 C1 C2 Ni1 179.25(14) . . . . ?
C6 C1 C2 C3 -3.0(3) . . . . ?
C7 O2 C5 C4 -6.1(3) . . . . ?
C7 O2 C5 C6 172.61(17) . . . . ?
C8 P1 O1 C1 124.28(12) . . . . ?
C8 P1 C11 C12 48.18(15) . . . . ?
C8 P1 C11 C13 172.67(14) . . . . ?
C11 P1 O1 C1 -124.14(12) . . . . ?
C11 P1 C8 C9 -171.56(14) . . . . ?
C11 P1 C8 C10 62.06(15) . . . . ?
C21 P2 C24 C25 -178.05(14) . . . . ?
C21 P2 C24 C26 56.31(18) . . . . ?
C21 P2 O3A C14A 126.9(8) . . . . ?
C21 P2 O3B C14B 126.3(10) . . . . ?
C24 P2 C21 C22 174.30(17) . . . . ?
C24 P2 C21 C23 48.91(18) . . . . ?
C24 P2 O3A C14A -119.7(8) . . . . ?
C24 P2 O3B C14B -124.3(10) . . . . ?
O3A P2 C21 C22 -72.2(4) . . . . ?
O3A P2 C21 C23 162.5(3) . . . . ?
O3A P2 C24 C25 72.0(4) . . . . ?
O3A P2 C24 C26 -53.6(4) . . . . ?
O3A C14A C15A Ni2 2(2) . . . . ?
O3A C14A C15A C16A 179.2(14) . . . . ?
O3A C14A C19A C18A 179.9(8) . . . . ?
O4A C18A C19A C14A 178.9(7) . . . . ?
C14A C15A C16A C17A 3(3) . . . . ?
C15A C14A C19A C18A 3.2(19) . . . . ?
C15A C16A C17A C18A -0.7(19) . . . . ?
C16A C17A C18A O4A 179.9(8) . . . . ?
C16A C17A C18A C19A -0.3(11) . . . . ?
C17A C18A C19A C14A -0.8(10) . . . . ?
C19A C14A C15A Ni2 178.5(10) . . . . ?
C19A C14A C15A C16A -4(3) . . . . ?
C20A O4A C18A C17A -170.6(5) . . . . ?
C20A O4A C18A C19A 9.7(7) . . . . ?
O3B P2 C21 C22 -83.1(4) . . . . ?
O3B P2 C21 C23 151.5(4) . . . . ?
O3B P2 C24 C25 80.6(6) . . . . ?
O3B P2 C24 C26 -45.0(6) . . . . ?
O3B C14B C15B Ni2 -7(3) . . . . ?
O3B C14B C15B C16B 179.0(17) . . . . ?
O3B C14B C19B C18B -179.2(11) . . . . ?
O4B C18B C19B C14B 179.5(9) . . . . ?
C14B C15B C16B C17B -1(3) . . . . ?
C15B C14B C19B C18B -3(2) . . . . ?
C15B C16B C17B C18B -1(2) . . . . ?
C16B C17B C18B O4B -177.6(10) . . . . ?
C16B C17B C18B C19B 1.1(14) . . . . ?
C17B C18B C19B C14B 0.7(13) . . . . ?
C19B C14B C15B Ni2 176.6(13) . . . . ?
C19B C14B C15B C16B 3(3) . . . . ?
C20B O4B C18B C17B -0.8(9) . . . . ?
C20B O4B C18B C19B -179.6(6) . . . . ?

_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_loic46
_database_code_depnum_ccdc_archive 'CCDC 1574122'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H34 Br2 Cl2 Ni2 O2 P2'
_chemical_formula_sum            'C24 H34 Br2 Cl2 Ni2 O2 P2'
_chemical_formula_weight         764.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.0573(3)
_cell_length_b                   11.0873(3)
_cell_length_c                   12.8018(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.8690(10)
_cell_angle_gamma                90
_cell_volume                     1485.10(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.047
_cell_measurement_theta_min      5.814
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    7.561
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1422 before and 0.0399 after correction.
The Ratio of minimum to maximum transmission is 0.7843.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58307
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.041
_diffrn_reflns_theta_min         5.814
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2909
_reflns_number_total             2914
_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 (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.132
_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)+(0.0330P)²+3.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0738
_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:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.11983(2) 0.54366(2) 0.45887(2) 0.01806(10) Uani 1 1 d . . . . .
Ni1 Ni 0.10299(4) 0.41223(4) 0.60047(3) 0.01247(11) Uani 1 1 d . . . . .
Cl1 Cl 0.69747(6) 0.26945(7) 0.82925(6) 0.02884(17) Uani 1 1 d . . . . .
P1 P 0.08850(6) 0.29581(6) 0.72514(5) 0.01309(14) Uani 1 1 d . . . . .
O1 O 0.23361(17) 0.27345(17) 0.80981(14) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.3230(2) 0.3061(2) 0.7595(2) 0.0148(5) Uani 1 1 d . . . . .
C2 C 0.2799(2) 0.3696(2) 0.6595(2) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.3742(2) 0.3970(2) 0.6118(2) 0.0160(5) Uani 1 1 d . . . . .
H3 H 0.3502 0.4372 0.5426 0.019 Uiso 1 1 calc R . . . .
C4 C 0.5029(3) 0.3669(2) 0.6632(2) 0.0189(5) Uani 1 1 d . . . . .
H4 H 0.5654 0.3880 0.6300 0.023 Uiso 1 1 calc R . . . .
C5 C 0.5379(2) 0.3060(2) 0.7628(2) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.4484(2) 0.2727(2) 0.8127(2) 0.0163(5) Uani 1 1 d . . . . .
H6 H 0.4723 0.2290 0.8801 0.020 Uiso 1 1 calc R . . . .
C7 C 0.0341(2) 0.1426(2) 0.6822(2) 0.0185(5) Uani 1 1 d . . . . .
H7 H 0.0517 0.0926 0.7505 0.022 Uiso 1 1 calc R . . . .
C8 C 0.1140(3) 0.0907(3) 0.6149(2) 0.0240(6) Uani 1 1 d . . . . .
H8A H 0.0987 0.1377 0.5470 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.0897 0.0065 0.5961 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.2049 0.0948 0.6586 0.036 Uiso 1 1 calc GR . . . .
C9 C -0.1093(3) 0.1352(3) 0.6202(2) 0.0244(6) Uani 1 1 d . . . . .
H9A H -0.1566 0.1690 0.6663 0.037 Uiso 1 1 calc GR . . . .
H9B H -0.1339 0.0507 0.6034 0.037 Uiso 1 1 calc GR . . . .
H9C H -0.1293 0.1811 0.5513 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.0042(2) 0.3485(2) 0.8178(2) 0.0172(5) Uani 1 1 d . . . . .
H10 H -0.0889 0.3525 0.7744 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0201(3) 0.2609(3) 0.9144(2) 0.0240(6) Uani 1 1 d . . . . .
H11A H -0.0152 0.1820 0.8856 0.036 Uiso 1 1 calc GR . . . .
H11B H -0.0254 0.2925 0.9627 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.1111 0.2523 0.9565 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.0481(3) 0.4761(3) 0.8586(2) 0.0261(6) Uani 1 1 d . . . . .
H12A H 0.1367 0.4736 0.9079 0.039 Uiso 1 1 calc GR . . . .
H12B H -0.0069 0.5083 0.8986 0.039 Uiso 1 1 calc GR . . . .
H12C H 0.0424 0.5282 0.7953 0.039 Uiso 1 1 calc GR . . . .


_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 2.3796(5) . ?
Br1 Ni1 2.3824(5) 3_566 ?
Ni1 Br1 2.3823(5) 3_566 ?
Ni1 P1 2.0987(7) . ?
Ni1 C2 1.914(2) . ?
Cl1 C5 1.741(3) . ?
P1 O1 1.6389(18) . ?
P1 C7 1.826(3) . ?
P1 C10 1.825(3) . ?
O1 C1 1.390(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.384(4) . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(4) . ?
C7 C9 1.528(4) . ?
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 1.537(4) . ?
C10 C12 1.532(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 . ?

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
Ni1 Br1 Ni1 92.348(16) . 3_566 ?
Br1 Ni1 Br1 87.653(16) . 3_566 ?
P1 Ni1 Br1 179.79(3) . . ?
P1 Ni1 Br1 92.48(2) . 3_566 ?
C2 Ni1 Br1 174.79(8) . 3_566 ?
C2 Ni1 Br1 97.49(8) . . ?
C2 Ni1 P1 82.38(8) . . ?
O1 P1 Ni1 107.26(7) . . ?
O1 P1 C7 102.43(11) . . ?
O1 P1 C10 102.42(10) . . ?
C7 P1 Ni1 116.21(9) . . ?
C10 P1 Ni1 118.55(9) . . ?
C10 P1 C7 107.81(12) . . ?
C1 O1 P1 110.16(15) . . ?
O1 C1 C2 118.1(2) . . ?
C6 C1 O1 116.9(2) . . ?
C6 C1 C2 125.0(2) . . ?
C1 C2 Ni1 119.11(18) . . ?
C3 C2 Ni1 125.72(19) . . ?
C3 C2 C1 115.2(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 Cl1 120.1(2) . . ?
C4 C5 C6 121.7(2) . . ?
C6 C5 Cl1 118.2(2) . . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
P1 C7 H7 107.4 . . ?
C8 C7 P1 108.95(18) . . ?
C8 C7 H7 107.4 . . ?
C9 C7 P1 113.05(19) . . ?
C9 C7 H7 107.4 . . ?
C9 C7 C8 112.3(2) . . ?
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 107.7 . . ?
C11 C10 P1 111.79(19) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 P1 110.23(18) . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 111.6(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 . . ?

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 O1 C1 -17.47(17) . . . . ?
Ni1 P1 C7 C8 50.5(2) . . . . ?
Ni1 P1 C7 C9 -75.1(2) . . . . ?
Ni1 P1 C10 C11 -171.21(15) . . . . ?
Ni1 P1 C10 C12 -46.5(2) . . . . ?
Ni1 C2 C3 C4 177.11(19) . . . . ?
Cl1 C5 C6 C1 178.15(19) . . . . ?
P1 O1 C1 C2 11.0(3) . . . . ?
P1 O1 C1 C6 -168.83(19) . . . . ?
O1 P1 C7 C8 -66.08(19) . . . . ?
O1 P1 C7 C9 168.37(19) . . . . ?
O1 P1 C10 C11 -53.4(2) . . . . ?
O1 P1 C10 C12 71.3(2) . . . . ?
O1 C1 C2 Ni1 2.1(3) . . . . ?
O1 C1 C2 C3 -178.4(2) . . . . ?
O1 C1 C6 C5 -179.6(2) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 Cl1 -179.1(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C6 C1 C2 Ni1 -178.1(2) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C7 P1 O1 C1 105.35(18) . . . . ?
C7 P1 C10 C11 54.1(2) . . . . ?
C7 P1 C10 C12 178.86(18) . . . . ?
C10 P1 O1 C1 -142.98(17) . . . . ?
C10 P1 C7 C8 -173.67(18) . . . . ?
C10 P1 C7 C9 60.8(2) . . . . ?

_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_loic10
_database_code_depnum_ccdc_archive 'CCDC 1574119'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Br2 Ni2 O2 P2'
_chemical_formula_sum            'C26 H40 Br2 Ni2 O2 P2'
_chemical_formula_weight         723.76
_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 0.0150 0.0070 '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 -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 '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                   10.4265(2)
_cell_length_b                   14.2437(3)
_cell_length_c                   10.4603(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.6540(10)
_cell_angle_gamma                90
_cell_volume                     1495.86(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.617
_cell_measurement_theta_min      3.832
_shelx_estimated_absorpt_T_max   0.198
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    9.974
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.3626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1158 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.4822.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0240
_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       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.586
_diffrn_reflns_theta_min         4.678
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3410
_reflns_number_total             3438
_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 (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.100
_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)+(0.0308P)²+0.9417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0595
_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:
 C11(H11), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,
 H13C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.66049(2) 0.48558(2) 0.51634(2) 0.01369(6) Uani 1 1 d . . . . .
Ni1 Ni 0.50126(2) 0.40259(2) 0.59786(2) 0.00941(7) Uani 1 1 d . . . . .
P1 P 0.64714(4) 0.32052(3) 0.72634(4) 0.01139(9) Uani 1 1 d . . . . .
O1 O 0.57391(11) 0.23011(8) 0.77180(12) 0.0153(2) Uani 1 1 d . . . . .
C1 C 0.43527(15) 0.23967(11) 0.72947(15) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.38374(15) 0.31915(11) 0.65435(15) 0.0123(3) Uani 1 1 d . . . . .
C12 C 0.86131(17) 0.19788(13) 0.77076(18) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.9045 0.2338 0.8507 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.9294 0.1681 0.7356 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.8042 0.1494 0.7931 0.031 Uiso 1 1 calc GR . . . .
C6 C 0.36019(16) 0.16849(11) 0.76528(16) 0.0139(3) Uani 1 1 d . . . . .
C11 C 0.77659(16) 0.26403(11) 0.66590(17) 0.0163(3) Uani 1 1 d . . . . .
H11 H 0.8361 0.3141 0.6468 0.020 Uiso 1 1 calc R . . . .
C5 C 0.22202(16) 0.18006(12) 0.72607(16) 0.0159(3) Uani 1 1 d . . . . .
H5 H 0.1664 0.1337 0.7487 0.019 Uiso 1 1 calc R . . . .
C8 C 0.72733(17) 0.37868(12) 0.88397(17) 0.0183(3) Uani 1 1 d . . . . .
H8 H 0.7609 0.3287 0.9519 0.022 Uiso 1 1 calc R . . . .
C3 C 0.24475(16) 0.32709(11) 0.61841(16) 0.0152(3) Uani 1 1 d . . . . .
H3 H 0.2039 0.3801 0.5686 0.018 Uiso 1 1 calc R . . . .
C4 C 0.16508(16) 0.25878(12) 0.65420(17) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.0710 0.2661 0.6293 0.021 Uiso 1 1 calc R . . . .
C9 C 0.6233(2) 0.43627(14) 0.92873(18) 0.0263(4) Uani 1 1 d . . . . .
H9A H 0.5924 0.4882 0.8665 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.6631 0.4615 1.0177 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.5476 0.3960 0.9306 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.8464(2) 0.43958(13) 0.8766(2) 0.0274(4) Uani 1 1 d . . . . .
H10A H 0.9136 0.4002 0.8529 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.8851 0.4691 0.9630 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.8165 0.4884 0.8090 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.7128(2) 0.21220(13) 0.53622(18) 0.0254(4) Uani 1 1 d . . . . .
H13A H 0.6517 0.1641 0.5522 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.7825 0.1824 0.5035 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.6633 0.2570 0.4699 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.42512(18) 0.08358(12) 0.84211(19) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.5009 0.0639 0.8099 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.3603 0.0323 0.8298 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.4564 0.0993 0.9366 0.032 Uiso 1 1 calc GR . . . .


_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 2.3759(3) . ?
Br1 Ni1 2.3920(3) 3_666 ?
Ni1 Br1 2.3920(3) 3_666 ?
Ni1 P1 2.0936(4) . ?
Ni1 C2 1.9115(15) . ?
P1 O1 1.6320(11) . ?
P1 C11 1.8246(17) . ?
P1 C8 1.8331(18) . ?
O1 C1 1.3996(18) . ?
C1 C2 1.400(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.400(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.532(2) . ?
C6 C5 1.397(2) . ?
C6 C7 1.508(2) . ?
C11 H11 1.0000 . ?
C11 C13 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(3) . ?
C8 C10 1.533(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
Ni1 Br1 Ni1 92.507(9) . 3_666 ?
Br1 Ni1 Br1 87.494(9) . 3_666 ?
P1 Ni1 Br1 169.951(16) . 3_666 ?
P1 Ni1 Br1 92.932(14) . . ?
C2 Ni1 Br1 171.34(5) . . ?
C2 Ni1 Br1 98.28(5) . 3_666 ?
C2 Ni1 P1 82.51(5) . . ?
O1 P1 Ni1 108.16(4) . . ?
O1 P1 C11 101.60(7) . . ?
O1 P1 C8 103.31(7) . . ?
C11 P1 Ni1 120.07(5) . . ?
C11 P1 C8 108.09(8) . . ?
C8 P1 Ni1 113.65(6) . . ?
C1 O1 P1 110.83(9) . . ?
O1 C1 C2 117.61(13) . . ?
C6 C1 O1 116.84(13) . . ?
C6 C1 C2 125.54(14) . . ?
C1 C2 Ni1 119.70(12) . . ?
C1 C2 C3 115.38(14) . . ?
C3 C2 Ni1 124.76(12) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C1 C6 C5 116.42(14) . . ?
C1 C6 C7 121.56(14) . . ?
C5 C6 C7 122.02(14) . . ?
P1 C11 H11 108.2 . . ?
C12 C11 P1 111.13(12) . . ?
C12 C11 H11 108.2 . . ?
C13 C11 P1 109.56(12) . . ?
C13 C11 C12 111.51(14) . . ?
C13 C11 H11 108.2 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.65(15) . . ?
C4 C5 H5 119.7 . . ?
P1 C8 H8 107.8 . . ?
C9 C8 P1 109.16(12) . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C10 111.27(16) . . ?
C10 C8 P1 112.90(13) . . ?
C10 C8 H8 107.8 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.33(15) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.62(15) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 O1 C1 -8.78(11) . . . . ?
Ni1 P1 C11 C12 -172.75(10) . . . . ?
Ni1 P1 C11 C13 -49.08(13) . . . . ?
Ni1 P1 C8 C9 37.47(14) . . . . ?
Ni1 P1 C8 C10 -86.84(13) . . . . ?
Ni1 C2 C3 C4 174.33(13) . . . . ?
P1 O1 C1 C2 2.33(17) . . . . ?
P1 O1 C1 C6 -178.09(12) . . . . ?
O1 P1 C11 C12 -53.65(13) . . . . ?
O1 P1 C11 C13 70.03(12) . . . . ?
O1 P1 C8 C9 -79.47(13) . . . . ?
O1 P1 C8 C10 156.21(12) . . . . ?
O1 C1 C2 Ni1 6.51(19) . . . . ?
O1 C1 C2 C3 -177.86(13) . . . . ?
O1 C1 C6 C5 178.10(14) . . . . ?
O1 C1 C6 C7 -2.0(2) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C1 C6 C5 C4 0.5(2) . . . . ?
C2 C1 C6 C5 -2.4(2) . . . . ?
C2 C1 C6 C7 177.57(16) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C6 C1 C2 Ni1 -173.03(13) . . . . ?
C6 C1 C2 C3 2.6(2) . . . . ?
C6 C5 C4 C3 0.8(3) . . . . ?
C11 P1 O1 C1 -136.05(11) . . . . ?
C11 P1 C8 C9 173.39(12) . . . . ?
C11 P1 C8 C10 49.08(15) . . . . ?
C8 P1 O1 C1 111.97(11) . . . . ?
C8 P1 C11 C12 54.67(14) . . . . ?
C8 P1 C11 C13 178.34(11) . . . . ?
C7 C6 C5 C4 -179.40(16) . . . . ?

_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_loic45
_database_code_depnum_ccdc_archive 'CCDC 1574123'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H34 Br2 F2 Ni2 O2 P2'
_chemical_formula_sum            'C24 H34 Br2 F2 Ni2 O2 P2'
_chemical_formula_weight         731.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.7913(5)
_cell_length_b                   11.7694(5)
_cell_length_c                   19.0246(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.6270(10)
_cell_angle_gamma                90
_cell_volume                     2783.45(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.166
_cell_measurement_theta_min      5.175
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    6.418
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.6391.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.160
_diffrn_reflns_theta_min         5.175
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2729
_reflns_number_total             2744
_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 (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.35A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.271
_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)+(0.0298P)²+19.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1067
_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:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.03362(3) 0.40504(4) 0.66167(2) 0.03458(15) Uani 1 1 d . . . . .
Ni1 Ni 0.12294(5) 0.46357(6) 0.74803(3) 0.02594(18) Uani 1 1 d . . . . .
P1 P 0.19580(8) 0.52652(9) 0.66756(5) 0.0262(2) Uani 1 1 d . . . . .
F1 F 0.5391(2) 0.6386(3) 0.94000(14) 0.0489(7) Uani 1 1 d . . . . .
O1 O 0.3122(2) 0.5804(3) 0.70864(14) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.3307(3) 0.5691(4) 0.7836(2) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.2513(3) 0.5174(3) 0.8124(2) 0.0276(8) Uani 1 1 d . . . . .
C3 C 0.2754(4) 0.5100(4) 0.8878(2) 0.0329(9) Uani 1 1 d . . . . .
H3 H 0.2244 0.4760 0.9103 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3713(4) 0.5507(4) 0.9312(2) 0.0372(10) Uani 1 1 d . . . . .
H4 H 0.3856 0.5450 0.9824 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4445(4) 0.5992(4) 0.8982(2) 0.0366(10) Uani 1 1 d . . . . .
C6 C 0.4273(4) 0.6104(4) 0.8242(2) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.4790 0.6446 0.8024 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2381(4) 0.4320(4) 0.6029(2) 0.0336(9) Uani 1 1 d . . . . .
H7 H 0.2889 0.4760 0.5807 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1453(4) 0.3929(4) 0.5411(2) 0.0384(10) Uani 1 1 d . . . . .
H8A H 0.0959 0.3453 0.5605 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.1741 0.3490 0.5061 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.1066 0.4595 0.5171 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.3011(4) 0.3313(4) 0.6428(3) 0.0433(11) Uani 1 1 d . . . . .
H9A H 0.3616 0.3595 0.6804 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.3284 0.2845 0.6084 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.2536 0.2855 0.6650 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.1266(3) 0.6463(4) 0.6154(2) 0.0317(9) Uani 1 1 d . . . . .
H10 H 0.0572 0.6178 0.5846 0.038 Uiso 1 1 calc R . . . .
C11 C 0.1920(4) 0.6978(4) 0.5655(2) 0.0395(10) Uani 1 1 d . . . . .
H11A H 0.2633 0.7198 0.5941 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.1547 0.7650 0.5413 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.1999 0.6416 0.5291 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.1004(4) 0.7357(4) 0.6671(3) 0.0421(11) Uani 1 1 d . . . . .
H12A H 0.0582 0.7006 0.6982 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.0587 0.7973 0.6391 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.1674 0.7663 0.6971 0.063 Uiso 1 1 calc GR . . . .


_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 2.3736(8) . ?
Br1 Ni1 2.3781(8) 2_556 ?
Ni1 Br1 2.3782(8) 2_556 ?
Ni1 P1 2.1056(12) . ?
Ni1 C2 1.911(4) . ?
P1 O1 1.637(3) . ?
P1 C7 1.832(4) . ?
P1 C10 1.828(4) . ?
F1 C5 1.364(5) . ?
O1 C1 1.397(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.382(6) . ?
C2 C3 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(7) . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(6) . ?
C7 C9 1.529(6) . ?
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 1.531(6) . ?
C10 C12 1.530(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Ni1 Br1 Ni1 83.48(3) . 2_556 ?
Br1 Ni1 Br1 86.87(3) . 2_556 ?
P1 Ni1 Br1 92.56(4) . . ?
P1 Ni1 Br1 175.86(5) . 2_556 ?
C2 Ni1 Br1 96.87(12) . 2_556 ?
C2 Ni1 Br1 175.96(13) . . ?
C2 Ni1 P1 83.60(13) . . ?
O1 P1 Ni1 107.32(11) . . ?
O1 P1 C7 100.18(18) . . ?
O1 P1 C10 103.26(18) . . ?
C7 P1 Ni1 121.71(15) . . ?
C10 P1 Ni1 115.18(14) . . ?
C10 P1 C7 106.62(19) . . ?
C1 O1 P1 111.5(2) . . ?
O1 C1 C2 118.4(3) . . ?
C6 C1 O1 116.9(4) . . ?
C6 C1 C2 124.7(4) . . ?
C1 C2 Ni1 119.1(3) . . ?
C3 C2 Ni1 125.9(3) . . ?
C3 C2 C1 115.0(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
F1 C5 C4 118.9(4) . . ?
F1 C5 C6 117.9(4) . . ?
C4 C5 C6 123.1(4) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 C1 116.3(4) . . ?
C5 C6 H6 121.8 . . ?
P1 C7 H7 107.0 . . ?
C8 C7 P1 113.6(3) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 P1 110.0(3) . . ?
C9 C7 H7 107.0 . . ?
C9 C7 C8 111.8(4) . . ?
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 108.0 . . ?
C11 C10 P1 112.1(3) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 P1 109.5(3) . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 111.2(4) . . ?
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 . . ?

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 O1 C1 0.5(3) . . . . ?
Ni1 P1 C7 C8 78.7(3) . . . . ?
Ni1 P1 C7 C9 -47.4(4) . . . . ?
Ni1 P1 C10 C11 172.1(3) . . . . ?
Ni1 P1 C10 C12 48.2(3) . . . . ?
Ni1 C2 C3 C4 179.6(3) . . . . ?
P1 O1 C1 C2 -0.8(5) . . . . ?
P1 O1 C1 C6 179.2(3) . . . . ?
F1 C5 C6 C1 179.8(4) . . . . ?
O1 P1 C7 C8 -163.5(3) . . . . ?
O1 P1 C7 C9 70.4(4) . . . . ?
O1 P1 C10 C11 55.4(3) . . . . ?
O1 P1 C10 C12 -68.5(3) . . . . ?
O1 C1 C2 Ni1 0.7(5) . . . . ?
O1 C1 C2 C3 -179.5(4) . . . . ?
O1 C1 C6 C5 179.7(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 F1 -179.5(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C6 C1 C2 Ni1 -179.3(3) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C7 P1 O1 C1 -127.5(3) . . . . ?
C7 P1 C10 C11 -49.6(4) . . . . ?
C7 P1 C10 C12 -173.5(3) . . . . ?
C10 P1 O1 C1 122.6(3) . . . . ?
C10 P1 C7 C8 -56.2(4) . . . . ?
C10 P1 C7 C9 177.7(3) . . . . ?

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

data_loic63
_database_code_depnum_ccdc_archive 'CCDC 1574120'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H32 Br2 F4 Ni2 O2 P2'
_chemical_formula_sum            'C24 H32 Br2 F4 Ni2 O2 P2'
_chemical_formula_weight         767.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.45540(10)
_cell_length_b                   12.15070(10)
_cell_length_c                   11.12550(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.38
_cell_angle_gamma                90
_cell_volume                     1410.92(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.157
_cell_measurement_theta_min      3.981
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19280
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.151
_diffrn_reflns_theta_min         5.588
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2745
_reflns_number_total             2760
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.154
_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)+(0.0234P)²+1.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0506
_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:
 C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.63194(2) 0.45738(2) 0.44600(2) 0.01837(7) Uani 1 1 d . . . . .
Ni1 Ni 0.41445(3) 0.40418(2) 0.41077(2) 0.01100(8) Uani 1 1 d . . . . .
P1 P 0.46938(4) 0.27152(3) 0.30408(4) 0.01174(9) Uani 1 1 d . . . . .
F1 F 0.12054(9) 0.49684(9) 0.43496(10) 0.0216(2) Uani 1 1 d . . . . .
F2 F -0.10498(9) 0.19165(9) 0.28123(10) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.34508(11) 0.19012(10) 0.28527(11) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.23384(15) 0.24254(14) 0.31487(14) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.24517(15) 0.34655(13) 0.37043(14) 0.0127(3) Uani 1 1 d . . . . .
C3 C 0.12667(16) 0.39372(14) 0.38880(14) 0.0141(3) Uani 1 1 d . . . . .
C4 C 0.00801(16) 0.34454(14) 0.36208(14) 0.0154(3) Uani 1 1 d . . . . .
H4 H -0.0698 0.3801 0.3790 0.019 Uiso 1 1 calc R . . . .
C5 C 0.00901(16) 0.24179(15) 0.30992(15) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.11998(16) 0.18795(14) 0.28407(15) 0.0149(3) Uani 1 1 d . . . . .
H6 H 0.1187 0.1174 0.2472 0.018 Uiso 1 1 calc R . . . .
C7 C 0.58801(16) 0.17948(14) 0.37586(16) 0.0165(3) Uani 1 1 d . . . . .
H7 H 0.6714 0.2197 0.3857 0.020 Uiso 1 1 calc R . . . .
C8 C 0.60789(19) 0.07600(16) 0.30050(19) 0.0254(4) Uani 1 1 d . . . . .
H8A H 0.5254 0.0392 0.2836 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.6668 0.0259 0.3452 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.6442 0.0967 0.2245 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.54440(18) 0.15102(16) 0.50137(17) 0.0230(4) Uani 1 1 d . . . . .
H9A H 0.5408 0.2183 0.5496 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.6053 0.0994 0.5410 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.4592 0.1172 0.4938 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.50929(16) 0.29748(15) 0.14904(15) 0.0175(3) Uani 1 1 d . . . . .
H10 H 0.5131 0.2248 0.1073 0.021 Uiso 1 1 calc R . . . .
C11 C 0.63909(19) 0.35328(19) 0.14040(17) 0.0284(4) Uani 1 1 d . . . . .
H11A H 0.6370 0.4262 0.1778 0.043 Uiso 1 1 calc GR . . . .
H11B H 0.6579 0.3610 0.0556 0.043 Uiso 1 1 calc GR . . . .
H11C H 0.7057 0.3085 0.1823 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.4010(2) 0.36456(19) 0.08545(17) 0.0296(4) Uani 1 1 d . . . . .
H12A H 0.3199 0.3247 0.0896 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.4195 0.3757 0.0010 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.3945 0.4362 0.1252 0.044 Uiso 1 1 calc GR . . . .


_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 2.3743(3) . ?
Br1 Ni1 2.3865(3) 3_666 ?
Ni1 Br1 2.3864(3) 3_666 ?
Ni1 P1 2.1017(5) . ?
Ni1 C2 1.9314(16) . ?
P1 O1 1.6368(12) . ?
P1 C7 1.8194(17) . ?
P1 C10 1.8259(18) . ?
F1 C3 1.3570(19) . ?
F2 C5 1.3596(19) . ?
O1 C1 1.383(2) . ?
C1 C2 1.409(2) . ?
C1 C6 1.388(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.393(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(2) . ?
C5 C6 1.377(2) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.532(2) . ?
C7 C9 1.534(3) . ?
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 1.525(3) . ?
C10 C12 1.533(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
Ni1 Br1 Ni1 94.116(10) . 3_666 ?
Br1 Ni1 Br1 85.884(10) . 3_666 ?
P1 Ni1 Br1 172.199(18) . 3_666 ?
P1 Ni1 Br1 90.636(15) . . ?
C2 Ni1 Br1 101.02(5) . 3_666 ?
C2 Ni1 Br1 173.05(5) . . ?
C2 Ni1 P1 82.41(5) . . ?
O1 P1 Ni1 107.12(5) . . ?
O1 P1 C7 101.55(7) . . ?
O1 P1 C10 101.98(7) . . ?
C7 P1 Ni1 115.18(6) . . ?
C7 P1 C10 109.45(8) . . ?
C10 P1 Ni1 119.10(6) . . ?
C1 O1 P1 111.33(10) . . ?
O1 C1 C2 117.88(14) . . ?
O1 C1 C6 116.25(14) . . ?
C6 C1 C2 125.86(15) . . ?
C1 C2 Ni1 118.64(12) . . ?
C3 C2 Ni1 128.93(12) . . ?
C3 C2 C1 112.42(15) . . ?
F1 C3 C2 119.89(15) . . ?
F1 C3 C4 114.54(15) . . ?
C2 C3 C4 125.56(15) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.74(15) . . ?
C5 C4 H4 121.6 . . ?
F2 C5 C4 118.48(15) . . ?
F2 C5 C6 118.41(15) . . ?
C6 C5 C4 123.11(15) . . ?
C1 C6 H6 121.9 . . ?
C5 C6 C1 116.25(15) . . ?
C5 C6 H6 121.9 . . ?
P1 C7 H7 108.4 . . ?
C8 C7 P1 112.04(12) . . ?
C8 C7 H7 108.4 . . ?
C8 C7 C9 111.74(15) . . ?
C9 C7 P1 107.85(12) . . ?
C9 C7 H7 108.4 . . ?
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 107.7 . . ?
C11 C10 P1 112.96(12) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C12 111.71(17) . . ?
C12 C10 P1 108.91(12) . . ?
C12 C10 H10 107.7 . . ?
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 . . ?

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 O1 C1 15.80(12) . . . . ?
Ni1 P1 C7 C8 171.28(11) . . . . ?
Ni1 P1 C7 C9 47.90(13) . . . . ?
Ni1 P1 C10 C11 74.04(15) . . . . ?
Ni1 P1 C10 C12 -50.70(15) . . . . ?
Ni1 C2 C3 F1 4.1(2) . . . . ?
Ni1 C2 C3 C4 -176.85(13) . . . . ?
P1 O1 C1 C2 -8.68(18) . . . . ?
P1 O1 C1 C6 169.89(12) . . . . ?
F1 C3 C4 C5 177.14(14) . . . . ?
F2 C5 C6 C1 179.90(14) . . . . ?
O1 P1 C7 C8 55.94(14) . . . . ?
O1 P1 C7 C9 -67.44(12) . . . . ?
O1 P1 C10 C11 -168.42(14) . . . . ?
O1 P1 C10 C12 66.84(14) . . . . ?
O1 C1 C2 Ni1 -4.0(2) . . . . ?
O1 C1 C2 C3 176.21(14) . . . . ?
O1 C1 C6 C5 -177.91(14) . . . . ?
C1 C2 C3 F1 -176.11(14) . . . . ?
C1 C2 C3 C4 2.9(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 -2.0(3) . . . . ?
C3 C4 C5 F2 -179.25(14) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C6 C1 C2 Ni1 177.61(13) . . . . ?
C6 C1 C2 C3 -2.2(2) . . . . ?
C7 P1 O1 C1 136.96(11) . . . . ?
C7 P1 C10 C11 -61.44(16) . . . . ?
C7 P1 C10 C12 173.82(13) . . . . ?
C10 P1 O1 C1 -110.04(12) . . . . ?
C10 P1 C7 C8 -51.33(15) . . . . ?
C10 P1 C7 C9 -174.71(12) . . . . ?

_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_loic64
_database_code_depnum_ccdc_archive 'CCDC 1574125'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_vrf_PLAT094_loic64              
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density ....       2.41          
RESPONSE: 
           loic64 crystallized as a twin. 
		   Orientation matrices were found with CELLNOW and the 
		   structure refined as a 2 component twin (HKLF 5).
;
_vrf_PLAT341_loic64              
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01557 Ang          
RESPONSE: 
           The structure is problematic because it was very close to a higher
		   symmetry (p21/a or orthorombic space group). The symmetry was actually
		   P21. One second problem was the fact the compund crystallized as a twin.
		   Orientation matrices were found with CELLNOW and the structure refined as 
		   a 2 component twin (HKLF 5). The non restrained refinement led to one atom
		   NPD and others with large max/min ADP ratios. SIMU or ISOR were found 
		   inefficient, and the use of RIGU (with esd set to 0.001) was the only
		   solution which gave satisfactory and consistent results on the APDs. 
		   
;
_vrf_PLAT003_loic64              
;
PROBLEM:  Number of Uiso or Uij Restrained non-H Atoms ...        176         
RESPONSE: 
           All atoms had to be restrained with RIGU to prevent NPD or 
		   large max/min ADP ratios
;
_vrf_PLAT187_loic64              
;
PROBLEM:  Number of Uiso or Uij Restrained non-H Atoms ...        176         
RESPONSE: 
           See answer for plat003
;
_audit_creation_date             2017-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 Br2 Ni2 O2 P2'
_chemical_formula_sum            'C36 H44 Br2 Ni2 O2 P2'
_chemical_formula_weight         847.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.6689(4)
_cell_length_b                   12.3775(3)
_cell_length_c                   36.7348(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.6650(10)
_cell_angle_gamma                90
_cell_volume                     7121.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.925
_cell_measurement_theta_min      4.308
_shelx_estimated_absorpt_T_max   0.500
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    5.027
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1279 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.6766. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            149169
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.168
_diffrn_reflns_theta_min         1.203
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                25715
_reflns_number_total             26277
_reflns_special_details          
;
 _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 (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 1986)'
_refine_diff_density_max         2.166
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Flack x determined using 10620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1620
_refine_ls_number_reflns         26277
_refine_ls_number_restraints     1537
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.031
_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)+(0.0751P)²+18.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
 Refined as a 2-component twin (HKLF5)
 ALL atoms have been restrained with RIGU (esd set to 0.001) 
 in order to prevent NPD or large max/min ADP ratios
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(4)
 0.073(14) 0.35(3) 0.104(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C31(H31), C34(H34), C49(H49), C52(H52), C67(H67),
 C70(H70), C85(H85), C88(H88), C103(H103), C106(H106), C121(H121), C124(H124),
 C139(H139), C142(H142)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C57(H57), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C75(H75), C76(H76), C77(H77), C80(H80), C81(H81), C82(H82),
 C83(H83), C84(H84), C93(H93), C94(H94), C95(H95), C98(H98), C99(H99),
 C100(H100), C101(H101), C102(H102), C111(H111), C112(H112), C113(H113),
 C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C129(H129),
 C130(H130), C131(H131), C134(H134), C135(H135), C136(H136), C137(H137),
 C138(H138)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F),
 C107(H10G,H10H,H10I), C108(H10J,H10K,H10L), C122(H12A,H12B,H12C), C123(H12D,
 H12E,H12F), C125(H12G,H12H,H12I), C126(H12J,H12K,H12L), C140(H14D,H14E,H14F),
 C141(H14G,H14H,H14I), C143(H14J,H14K,H14L), C144(H14M,H14N,H14O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.42812(7) 0.23158(10) 0.15750(3) 0.0270(2) Uani 1 1 d . U . . .
Br2 Br 0.55819(7) 0.24075(10) 0.08930(3) 0.0285(3) Uani 1 1 d . U . . .
Br3 Br -0.06935(8) 0.24404(10) 0.83992(3) 0.0317(3) Uani 1 1 d . U . . .
Br4 Br 0.03504(8) 0.23485(10) 0.91777(3) 0.0280(2) Uani 1 1 d . U . . .
Br5 Br 1.06266(10) 0.26370(10) 0.41115(3) 0.0435(4) Uani 1 1 d . U . . .
Br6 Br 0.96514(9) 0.28901(10) 0.33231(3) 0.0312(3) Uani 1 1 d . U . . .
Br7 Br 0.44251(8) 0.28102(10) 0.66067(3) 0.0286(3) Uani 1 1 d . U . . .
Br8 Br 0.57391(8) 0.28013(10) 0.59340(3) 0.0281(3) Uani 1 1 d . U . . .
Ni1 Ni 0.45919(12) 0.36712(15) 0.11354(5) 0.0187(4) Uani 1 1 d . U . . .
Ni2 Ni 0.53859(11) 0.11504(15) 0.13711(4) 0.0172(4) Uani 1 1 d . U . . .
Ni3 Ni -0.05246(11) 0.36966(15) 0.88867(4) 0.0178(4) Uani 1 1 d . U . . .
Ni4 Ni 0.03244(11) 0.12130(14) 0.86626(4) 0.0167(3) Uani 1 1 d . U . . .
Ni5 Ni 1.05037(12) 0.14828(15) 0.35968(4) 0.0198(4) Uani 1 1 d . U . . .
Ni6 Ni 0.96292(13) 0.39233(15) 0.38644(5) 0.0207(4) Uani 1 1 d . U . . .
Ni7 Ni 0.46337(12) 0.40029(15) 0.61119(4) 0.0169(4) Uani 1 1 d . U . . .
Ni8 Ni 0.54249(11) 0.15083(15) 0.63914(4) 0.0172(3) Uani 1 1 d . U . . .
P1 P 0.38058(16) 0.4865(2) 0.13572(7) 0.0170(5) Uani 1 1 d . U . . .
P2 P 0.63523(17) 0.0108(2) 0.12007(7) 0.0172(5) Uani 1 1 d . U . . .
P3 P -0.13108(17) 0.4898(2) 0.86491(7) 0.0159(5) Uani 1 1 d . U . . .
P4 P 0.13272(18) 0.0241(2) 0.88607(7) 0.0159(5) Uani 1 1 d . U . . .
P5 P 1.13102(18) 0.0287(2) 0.38184(7) 0.0159(5) Uani 1 1 d . U . . .
P6 P 0.86251(19) 0.4939(2) 0.36846(7) 0.0175(5) Uani 1 1 d . U . . .
P7 P 0.36768(17) 0.5089(2) 0.62701(6) 0.0164(5) Uani 1 1 d . U . . .
P8 P 0.61976(18) 0.0288(2) 0.61816(7) 0.0186(5) Uani 1 1 d . U . . .
O1 O 0.3582(4) 0.5744(6) 0.10346(18) 0.0210(12) Uani 1 1 d . U . . .
O2 O 0.6663(4) -0.0607(6) 0.15540(18) 0.0196(12) Uani 1 1 d . U . . .
O3 O -0.1521(5) 0.5765(6) 0.89722(19) 0.0180(12) Uani 1 1 d . U . . .
O4 O 0.1621(5) -0.0517(6) 0.85203(19) 0.0177(12) Uani 1 1 d . U . . .
O5 O 1.1523(5) -0.0551(6) 0.34872(19) 0.0204(13) Uani 1 1 d . U . . .
O6 O 0.8389(5) 0.5716(6) 0.40284(19) 0.0200(12) Uani 1 1 d . U . . .
O7 O 0.3400(5) 0.5820(6) 0.59097(18) 0.0196(12) Uani 1 1 d . U . . .
O8 O 0.6378(5) -0.0578(6) 0.65093(18) 0.0220(12) Uani 1 1 d . U . . .
C1 C 0.4156(6) 0.5620(8) 0.0753(2) 0.0183(15) Uani 1 1 d . U . . .
C2 C 0.4759(6) 0.4779(8) 0.0779(2) 0.0184(14) Uani 1 1 d . U . . .
C3 C 0.5395(6) 0.4795(9) 0.0521(3) 0.0209(16) Uani 1 1 d . U . . .
H3 H 0.5841 0.4275 0.0534 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5382(7) 0.5559(9) 0.0245(3) 0.0236(18) Uani 1 1 d . U . . .
H4 H 0.5830 0.5559 0.0077 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4753(7) 0.6307(9) 0.0208(3) 0.0251(18) Uani 1 1 d . U . . .
H5 H 0.4747 0.6794 0.0008 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4103(6) 0.6362(8) 0.0468(2) 0.0201(15) Uani 1 1 d . U . . .
C7 C 0.3390(6) 0.7144(8) 0.0407(2) 0.0201(15) Uani 1 1 d . U . . .
C8 C 0.3526(6) 0.8175(8) 0.0273(3) 0.0217(16) Uani 1 1 d . U . . .
H8 H 0.4095 0.8405 0.0235 0.026 Uiso 1 1 calc R . . . .
C9 C 0.2861(7) 0.8881(9) 0.0194(3) 0.0261(18) Uani 1 1 d . U . . .
H9 H 0.2978 0.9585 0.0105 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2027(7) 0.8560(9) 0.0244(3) 0.0260(18) Uani 1 1 d . U . . .
H10 H 0.1565 0.9031 0.0185 0.031 Uiso 1 1 calc R . . . .
C11 C 0.1880(7) 0.7529(9) 0.0381(3) 0.0259(18) Uani 1 1 d . U . . .
H11 H 0.1311 0.7299 0.0419 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2545(7) 0.6843(9) 0.0463(3) 0.0231(17) Uani 1 1 d . U . . .
H12 H 0.2428 0.6148 0.0560 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4359(7) 0.5622(9) 0.1722(3) 0.0259(15) Uani 1 1 d . U . . .
H13 H 0.4360 0.5167 0.1947 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3940(8) 0.6692(10) 0.1809(3) 0.035(2) Uani 1 1 d . U . . .
H14A H 0.3844 0.7105 0.1584 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.4313 0.7103 0.1977 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.3392 0.6558 0.1923 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.5303(7) 0.5805(10) 0.1617(3) 0.032(2) Uani 1 1 d . U . . .
H15A H 0.5319 0.6220 0.1390 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.5583 0.5106 0.1584 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.5603 0.6206 0.1812 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.2721(7) 0.4642(9) 0.1514(3) 0.0221(15) Uani 1 1 d . U . . .
H16 H 0.2445 0.5369 0.1525 0.026 Uiso 1 1 calc R . . . .
C17 C 0.2214(7) 0.3999(11) 0.1233(3) 0.032(2) Uani 1 1 d . U . . .
H17A H 0.2215 0.4377 0.0999 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.1625 0.3920 0.1312 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.2472 0.3284 0.1207 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.2682(7) 0.4157(9) 0.1900(3) 0.0250(19) Uani 1 1 d . U . . .
H18A H 0.2976 0.4638 0.2074 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.2960 0.3448 0.1904 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.2084 0.4076 0.1967 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.6053(6) -0.0591(8) 0.1820(2) 0.0173(15) Uani 1 1 d . U . . .
C20 C 0.5355(6) 0.0116(8) 0.1762(2) 0.0161(14) Uani 1 1 d . U . . .
C21 C 0.4723(7) 0.0048(9) 0.2015(3) 0.0222(18) Uani 1 1 d . U . . .
H21 H 0.4239 0.0508 0.1989 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4769(7) -0.0670(9) 0.2305(3) 0.0253(19) Uani 1 1 d . U . . .
H22 H 0.4308 -0.0731 0.2467 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5495(7) -0.1295(9) 0.2357(3) 0.0249(18) Uani 1 1 d . U . . .
H23 H 0.5539 -0.1751 0.2565 0.030 Uiso 1 1 calc R . . . .
C24 C 0.6161(6) -0.1278(8) 0.2116(2) 0.0191(14) Uani 1 1 d . U . . .
C25 C 0.6929(6) -0.1956(8) 0.2180(2) 0.0200(14) Uani 1 1 d . U . . .
C26 C 0.6836(7) -0.3022(8) 0.2318(3) 0.0236(16) Uani 1 1 d . U . . .
H26 H 0.6287 -0.3291 0.2375 0.028 Uiso 1 1 calc R . . . .
C27 C 0.7550(7) -0.3659(9) 0.2369(3) 0.0277(18) Uani 1 1 d . U . . .
H27 H 0.7482 -0.4375 0.2456 0.033 Uiso 1 1 calc R . . . .
C28 C 0.8367(7) -0.3295(9) 0.2297(3) 0.0274(18) Uani 1 1 d . U . . .
H28 H 0.8850 -0.3746 0.2341 0.033 Uiso 1 1 calc R . . . .
C29 C 0.8462(7) -0.2263(9) 0.2162(3) 0.031(2) Uani 1 1 d . U . . .
H29 H 0.9014 -0.2004 0.2107 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7749(7) -0.1596(9) 0.2106(3) 0.0266(18) Uani 1 1 d . U . . .
H30 H 0.7826 -0.0884 0.2016 0.032 Uiso 1 1 calc R . . . .
C31 C 0.7362(7) 0.0675(9) 0.1061(3) 0.0219(15) Uani 1 1 d . U . . .
H31 H 0.7240 0.1141 0.0843 0.026 Uiso 1 1 calc R . . . .
C32 C 0.7712(7) 0.1411(10) 0.1368(3) 0.0255(19) Uani 1 1 d . U . . .
H32A H 0.7349 0.2054 0.1386 0.038 Uiso 1 1 calc GR . . . .
H32B H 0.8296 0.1632 0.1315 0.038 Uiso 1 1 calc GR . . . .
H32C H 0.7712 0.1017 0.1600 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.8027(7) -0.0160(10) 0.0954(3) 0.030(2) Uani 1 1 d . U . . .
H33A H 0.8581 0.0194 0.0929 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.7852 -0.0492 0.0721 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.8073 -0.0720 0.1142 0.045 Uiso 1 1 calc GR . . . .
C34 C 0.6030(7) -0.0910(9) 0.0862(3) 0.0232(14) Uani 1 1 d . U . . .
H34 H 0.6531 -0.1397 0.0829 0.028 Uiso 1 1 calc R . . . .
C35 C 0.5303(7) -0.1606(10) 0.0996(3) 0.028(2) Uani 1 1 d . U . . .
H35A H 0.4769 -0.1195 0.0981 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.5424 -0.1818 0.1250 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.5249 -0.2255 0.0844 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.5826(8) -0.0393(10) 0.0501(3) 0.031(2) Uani 1 1 d . U . . .
H36A H 0.6277 0.0122 0.0443 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.5279 -0.0013 0.0511 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.5789 -0.0951 0.0312 0.046 Uiso 1 1 calc GR . . . .
C37 C -0.0990(7) 0.5605(9) 0.9279(3) 0.0183(17) Uani 1 1 d . U . . .
C38 C -0.0431(7) 0.4749(9) 0.9274(3) 0.0211(18) Uani 1 1 d . U . . .
C39 C 0.0153(7) 0.4655(9) 0.9575(3) 0.0222(19) Uani 1 1 d . U . . .
H39 H 0.0565 0.4092 0.9578 0.027 Uiso 1 1 calc R . . . .
C40 C 0.0132(7) 0.5368(9) 0.9863(3) 0.023(2) Uani 1 1 d . U . . .
H40 H 0.0540 0.5308 1.0059 0.028 Uiso 1 1 calc R . . . .
C41 C -0.0482(7) 0.6174(10) 0.9869(3) 0.023(2) Uani 1 1 d . U . . .
H41 H -0.0505 0.6645 1.0073 0.028 Uiso 1 1 calc R . . . .
C42 C -0.1081(7) 0.6301(9) 0.9572(3) 0.0181(15) Uani 1 1 d . U . . .
C43 C -0.1771(7) 0.7110(9) 0.9606(3) 0.0216(15) Uani 1 1 d . U . . .
C44 C -0.1577(8) 0.8107(9) 0.9767(3) 0.0260(17) Uani 1 1 d . U . . .
H44 H -0.1003 0.8282 0.9833 0.031 Uiso 1 1 calc R . . . .
C45 C -0.2237(8) 0.8853(10) 0.9832(3) 0.032(2) Uani 1 1 d . U . . .
H45 H -0.2108 0.9527 0.9945 0.038 Uiso 1 1 calc R . . . .
C46 C -0.3078(8) 0.8600(10) 0.9731(3) 0.0320(19) Uani 1 1 d . U . . .
H46 H -0.3522 0.9103 0.9772 0.038 Uiso 1 1 calc R . . . .
C47 C -0.3264(7) 0.7612(10) 0.9568(3) 0.0306(19) Uani 1 1 d . U . . .
H47 H -0.3838 0.7434 0.9503 0.037 Uiso 1 1 calc R . . . .
C48 C -0.2614(7) 0.6883(10) 0.9501(3) 0.0257(18) Uani 1 1 d . U . . .
H48 H -0.2746 0.6220 0.9382 0.031 Uiso 1 1 calc R . . . .
C49 C -0.2384(7) 0.4608(10) 0.8472(3) 0.0239(16) Uani 1 1 d . U . . .
H49 H -0.2689 0.5316 0.8452 0.029 Uiso 1 1 calc R . . . .
C50 C -0.2863(7) 0.3929(12) 0.8748(3) 0.038(3) Uani 1 1 d . U . . .
H50A H -0.2848 0.4296 0.8985 0.057 Uiso 1 1 calc GR . . . .
H50B H -0.2590 0.3219 0.8773 0.057 Uiso 1 1 calc GR . . . .
H50C H -0.3457 0.3836 0.8663 0.057 Uiso 1 1 calc GR . . . .
C51 C -0.2433(7) 0.4103(10) 0.8100(3) 0.025(2) Uani 1 1 d . U . . .
H51A H -0.2047 0.4486 0.7939 0.038 Uiso 1 1 calc GR . . . .
H51B H -0.3019 0.4152 0.8001 0.038 Uiso 1 1 calc GR . . . .
H51C H -0.2263 0.3342 0.8118 0.038 Uiso 1 1 calc GR . . . .
C52 C -0.0782(7) 0.5692(9) 0.8293(3) 0.0241(15) Uani 1 1 d . U . . .
H52 H -0.0782 0.5254 0.8064 0.029 Uiso 1 1 calc R . . . .
C53 C -0.1259(8) 0.6743(10) 0.8214(3) 0.036(2) Uani 1 1 d . U . . .
H53A H -0.1224 0.7209 0.8430 0.055 Uiso 1 1 calc GR . . . .
H53B H -0.1859 0.6584 0.8153 0.055 Uiso 1 1 calc GR . . . .
H53C H -0.1001 0.7113 0.8009 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.0133(7) 0.5909(11) 0.8411(3) 0.034(2) Uani 1 1 d . U . . .
H54A H 0.0397 0.6389 0.8235 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.0448 0.5226 0.8424 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.0147 0.6253 0.8652 0.051 Uiso 1 1 calc GR . . . .
C55 C 0.1025(7) -0.0472(8) 0.8232(3) 0.0152(15) Uani 1 1 d . U . . .
C56 C 0.0327(7) 0.0233(8) 0.8267(2) 0.0181(16) Uani 1 1 d . U . . .
C57 C -0.0296(7) 0.0209(9) 0.7988(3) 0.024(2) Uani 1 1 d . U . . .
H57 H -0.0790 0.0650 0.8002 0.028 Uiso 1 1 calc R . . . .
C58 C -0.0187(8) -0.0483(10) 0.7683(3) 0.032(3) Uani 1 1 d . U . . .
H58 H -0.0620 -0.0511 0.7497 0.039 Uiso 1 1 calc R . . . .
C59 C 0.0528(8) -0.1109(9) 0.7651(3) 0.025(2) Uani 1 1 d . U . . .
H59 H 0.0594 -0.1544 0.7441 0.030 Uiso 1 1 calc R . . . .
C60 C 0.1149(7) -0.1111(9) 0.7921(3) 0.0192(16) Uani 1 1 d . U . . .
C61 C 0.1943(7) -0.1782(9) 0.7877(3) 0.0235(16) Uani 1 1 d . U . . .
C62 C 0.1894(8) -0.2782(9) 0.7703(3) 0.0291(18) Uani 1 1 d . U . . .
H62 H 0.1356 -0.3049 0.7618 0.035 Uiso 1 1 calc R . . . .
C63 C 0.2653(9) -0.3409(10) 0.7651(3) 0.0352(19) Uani 1 1 d . U . . .
H63 H 0.2620 -0.4096 0.7536 0.042 Uiso 1 1 calc R . . . .
C64 C 0.3425(9) -0.2998(11) 0.7771(3) 0.036(2) Uani 1 1 d . U . . .
H64 H 0.3929 -0.3407 0.7737 0.044 Uiso 1 1 calc R . . . .
C65 C 0.3484(8) -0.2003(10) 0.7941(3) 0.0337(19) Uani 1 1 d . U . . .
H65 H 0.4024 -0.1730 0.8021 0.040 Uiso 1 1 calc R . . . .
C66 C 0.2744(7) -0.1402(9) 0.7994(3) 0.0254(17) Uani 1 1 d . U . . .
H66 H 0.2786 -0.0720 0.8113 0.030 Uiso 1 1 calc R . . . .
C67 C 0.2368(7) 0.0845(9) 0.8979(3) 0.0229(15) Uani 1 1 d . U . . .
H67 H 0.2803 0.0257 0.8967 0.027 Uiso 1 1 calc R . . . .
C68 C 0.2593(7) 0.1686(10) 0.8691(3) 0.028(2) Uani 1 1 d . U . . .
H68A H 0.2206 0.2305 0.8708 0.042 Uiso 1 1 calc GR . . . .
H68B H 0.2534 0.1363 0.8448 0.042 Uiso 1 1 calc GR . . . .
H68C H 0.3183 0.1928 0.8733 0.042 Uiso 1 1 calc GR . . . .
C69 C 0.2432(8) 0.1335(10) 0.9371(3) 0.028(2) Uani 1 1 d . U . . .
H69A H 0.2097 0.2002 0.9378 0.042 Uiso 1 1 calc GR . . . .
H69B H 0.3030 0.1494 0.9434 0.042 Uiso 1 1 calc GR . . . .
H69C H 0.2209 0.0815 0.9545 0.042 Uiso 1 1 calc GR . . . .
C70 C 0.1097(8) -0.0714(9) 0.9219(3) 0.0262(15) Uani 1 1 d . U . . .
H70 H 0.0988 -0.0294 0.9446 0.031 Uiso 1 1 calc R . . . .
C71 C 0.0298(9) -0.1351(11) 0.9122(4) 0.043(3) Uani 1 1 d . U . . .
H71A H -0.0193 -0.0862 0.9107 0.064 Uiso 1 1 calc GR . . . .
H71B H 0.0206 -0.1900 0.9309 0.064 Uiso 1 1 calc GR . . . .
H71C H 0.0365 -0.1705 0.8885 0.064 Uiso 1 1 calc GR . . . .
C72 C 0.1871(8) -0.1481(10) 0.9300(3) 0.035(2) Uani 1 1 d . U . . .
H72A H 0.2305 -0.1096 0.9447 0.052 Uiso 1 1 calc GR . . . .
H72B H 0.2116 -0.1711 0.9070 0.052 Uiso 1 1 calc GR . . . .
H72C H 0.1677 -0.2116 0.9434 0.052 Uiso 1 1 calc GR . . . .
C73 C 1.0984(6) -0.0384(8) 0.3184(2) 0.0127(14) Uani 1 1 d . U . . .
C74 C 1.0407(7) 0.0488(9) 0.3201(2) 0.0167(16) Uani 1 1 d . U . . .
C75 C 0.9835(7) 0.0588(9) 0.2906(3) 0.023(2) Uani 1 1 d . U . . .
H75 H 0.9427 0.1156 0.2907 0.028 Uiso 1 1 calc R . . . .
C76 C 0.9839(7) -0.0111(9) 0.2609(3) 0.0211(19) Uani 1 1 d . U . . .
H76 H 0.9430 -0.0032 0.2415 0.025 Uiso 1 1 calc R . . . .
C77 C 1.0449(7) -0.0931(9) 0.2600(3) 0.0182(17) Uani 1 1 d . U . . .
H77 H 1.0465 -0.1393 0.2394 0.022 Uiso 1 1 calc R . . . .
C78 C 1.1025(6) -0.1081(8) 0.2884(2) 0.0169(15) Uani 1 1 d . U . . .
C79 C 1.1702(7) -0.1916(9) 0.2851(3) 0.0208(16) Uani 1 1 d . U . . .
C80 C 1.2559(7) -0.1703(9) 0.2948(3) 0.0217(17) Uani 1 1 d . U . . .
H80 H 1.2707 -0.1035 0.3060 0.026 Uiso 1 1 calc R . . . .
C81 C 1.3198(7) -0.2458(9) 0.2882(3) 0.0262(18) Uani 1 1 d . U . . .
H81 H 1.3776 -0.2301 0.2947 0.031 Uiso 1 1 calc R . . . .
C82 C 1.2981(7) -0.3454(10) 0.2718(3) 0.0274(19) Uani 1 1 d . U . . .
H82 H 1.3413 -0.3968 0.2669 0.033 Uiso 1 1 calc R . . . .
C83 C 1.2141(7) -0.3678(9) 0.2628(3) 0.0274(19) Uani 1 1 d . U . . .
H83 H 1.1991 -0.4355 0.2522 0.033 Uiso 1 1 calc R . . . .
C84 C 1.1515(7) -0.2919(9) 0.2691(3) 0.0269(19) Uani 1 1 d . U . . .
H84 H 1.0940 -0.3082 0.2623 0.032 Uiso 1 1 calc R . . . .
C85 C 1.2398(7) 0.0564(10) 0.3984(3) 0.0261(16) Uani 1 1 d . U . . .
H85 H 1.2700 -0.0145 0.4012 0.031 Uiso 1 1 calc R . . . .
C86 C 1.2457(8) 0.1145(10) 0.4356(3) 0.027(2) Uani 1 1 d . U . . .
H86A H 1.2229 0.1879 0.4330 0.041 Uiso 1 1 calc GR . . . .
H86B H 1.3055 0.1180 0.4441 0.041 Uiso 1 1 calc GR . . . .
H86C H 1.2124 0.0745 0.4533 0.041 Uiso 1 1 calc GR . . . .
C87 C 1.2857(9) 0.1218(13) 0.3695(3) 0.046(3) Uani 1 1 d . U . . .
H87A H 1.2668 0.1972 0.3704 0.069 Uiso 1 1 calc GR . . . .
H87B H 1.2722 0.0916 0.3454 0.069 Uiso 1 1 calc GR . . . .
H87C H 1.3475 0.1184 0.3744 0.069 Uiso 1 1 calc GR . . . .
C88 C 1.0836(7) -0.0542(9) 0.4170(3) 0.0234(15) Uani 1 1 d . U . . .
H88 H 1.0905 -0.0149 0.4407 0.028 Uiso 1 1 calc R . . . .
C89 C 1.1258(8) -0.1645(10) 0.4215(3) 0.033(2) Uani 1 1 d . U . . .
H89A H 1.1866 -0.1550 0.4276 0.050 Uiso 1 1 calc GR . . . .
H89B H 1.1194 -0.2051 0.3987 0.050 Uiso 1 1 calc GR . . . .
H89C H 1.0985 -0.2043 0.4411 0.050 Uiso 1 1 calc GR . . . .
C90 C 0.9859(8) -0.0678(11) 0.4086(3) 0.035(2) Uani 1 1 d . U . . .
H90A H 0.9582 0.0032 0.4090 0.053 Uiso 1 1 calc GR . . . .
H90B H 0.9611 -0.1144 0.4271 0.053 Uiso 1 1 calc GR . . . .
H90C H 0.9772 -0.1006 0.3845 0.053 Uiso 1 1 calc GR . . . .
C91 C 0.8970(7) 0.5613(9) 0.4319(3) 0.0185(17) Uani 1 1 d . U . . .
C92 C 0.9629(7) 0.4861(8) 0.4282(2) 0.0179(16) Uani 1 1 d . U . . .
C93 C 1.0261(7) 0.4818(9) 0.4562(3) 0.024(2) Uani 1 1 d . U . . .
H93 H 1.0727 0.4331 0.4546 0.029 Uiso 1 1 calc R . . . .
C94 C 1.0200(7) 0.5492(9) 0.4863(3) 0.0219(18) Uani 1 1 d . U . . .
H94 H 1.0638 0.5477 0.5047 0.026 Uiso 1 1 calc R . . . .
C95 C 0.9513(7) 0.6187(9) 0.4900(3) 0.0209(18) Uani 1 1 d . U . . .
H95 H 0.9474 0.6612 0.5114 0.025 Uiso 1 1 calc R . . . .
C96 C 0.8863(7) 0.6274(9) 0.4619(3) 0.0186(16) Uani 1 1 d . U . . .
C97 C 0.8147(7) 0.7022(8) 0.4673(3) 0.0185(15) Uani 1 1 d . U . . .
C98 C 0.8315(7) 0.8012(9) 0.4844(3) 0.0234(17) Uani 1 1 d . U . . .
H98 H 0.8884 0.8215 0.4908 0.028 Uiso 1 1 calc R . . . .
C99 C 0.7634(7) 0.8698(9) 0.4920(3) 0.0249(17) Uani 1 1 d . U . . .
H99 H 0.7744 0.9363 0.5041 0.030 Uiso 1 1 calc R . . . .
C100 C 0.6796(7) 0.8421(9) 0.4819(3) 0.0256(17) Uani 1 1 d . U . . .
H100 H 0.6339 0.8897 0.4870 0.031 Uiso 1 1 calc R . . . .
C101 C 0.6636(7) 0.7442(9) 0.4644(3) 0.0262(18) Uani 1 1 d . U . . .
H101 H 0.6069 0.7245 0.4573 0.031 Uiso 1 1 calc R . . . .
C102 C 0.7308(7) 0.6762(9) 0.4575(3) 0.0221(17) Uani 1 1 d . U . . .
H102 H 0.7194 0.6093 0.4457 0.027 Uiso 1 1 calc R . . . .
C103 C 0.7582(7) 0.4323(9) 0.3582(3) 0.0227(15) Uani 1 1 d . U . . .
H103 H 0.7143 0.4904 0.3606 0.027 Uiso 1 1 calc R . . . .
C104 C 0.7409(7) 0.3464(9) 0.3879(3) 0.027(2) Uani 1 1 d . U . . .
H10A H 0.7542 0.3771 0.4120 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.7769 0.2829 0.3840 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.6807 0.3251 0.3865 0.041 Uiso 1 1 calc GR . . . .
C105 C 0.7471(8) 0.3864(10) 0.3201(3) 0.027(2) Uani 1 1 d . U . . .
H10D H 0.7636 0.4409 0.3023 0.040 Uiso 1 1 calc GR . . . .
H10E H 0.6872 0.3662 0.3157 0.040 Uiso 1 1 calc GR . . . .
H10F H 0.7834 0.3224 0.3178 0.040 Uiso 1 1 calc GR . . . .
C106 C 0.8815(8) 0.5909(9) 0.3317(3) 0.0279(15) Uani 1 1 d . U . . .
H106 H 0.8879 0.5495 0.3086 0.034 Uiso 1 1 calc R . . . .
C107 C 0.9657(9) 0.6502(11) 0.3402(3) 0.040(2) Uani 1 1 d . U . . .
H10G H 0.9763 0.7030 0.3210 0.061 Uiso 1 1 calc GR . . . .
H10H H 1.0127 0.5979 0.3415 0.061 Uiso 1 1 calc GR . . . .
H10I H 0.9621 0.6877 0.3636 0.061 Uiso 1 1 calc GR . . . .
C108 C 0.8055(8) 0.6674(9) 0.3267(3) 0.032(2) Uani 1 1 d . U . . .
H10J H 0.8197 0.7243 0.3094 0.048 Uiso 1 1 calc GR . . . .
H10K H 0.7923 0.7000 0.3502 0.048 Uiso 1 1 calc GR . . . .
H10L H 0.7558 0.6268 0.3174 0.048 Uiso 1 1 calc GR . . . .
C109 C 0.4021(6) 0.5720(8) 0.5639(2) 0.0177(16) Uani 1 1 d . U . . .
C110 C 0.4679(7) 0.4961(8) 0.5704(2) 0.0178(15) Uani 1 1 d . U . . .
C111 C 0.5314(7) 0.4935(8) 0.5445(2) 0.0199(17) Uani 1 1 d . U . . .
H111 H 0.5790 0.4467 0.5480 0.024 Uiso 1 1 calc R . . . .
C112 C 0.5257(7) 0.5588(9) 0.5136(3) 0.0237(18) Uani 1 1 d . U . . .
H112 H 0.5697 0.5553 0.4964 0.028 Uiso 1 1 calc R . . . .
C113 C 0.4578(7) 0.6287(8) 0.5073(2) 0.0209(17) Uani 1 1 d . U . . .
H113 H 0.4550 0.6714 0.4858 0.025 Uiso 1 1 calc R . . . .
C114 C 0.3928(7) 0.6359(8) 0.5330(2) 0.0191(15) Uani 1 1 d . U . . .
C115 C 0.3197(7) 0.7128(8) 0.5270(3) 0.0211(15) Uani 1 1 d . U . . .
C116 C 0.3336(7) 0.8139(8) 0.5133(3) 0.0250(17) Uani 1 1 d . U . . .
H116 H 0.3903 0.8354 0.5084 0.030 Uiso 1 1 calc R . . . .
C117 C 0.2674(7) 0.8856(8) 0.5065(3) 0.0248(17) Uani 1 1 d . U . . .
H117 H 0.2791 0.9550 0.4967 0.030 Uiso 1 1 calc R . . . .
C118 C 0.1843(7) 0.8572(8) 0.5137(3) 0.0238(17) Uani 1 1 d . U . . .
H118 H 0.1389 0.9067 0.5090 0.029 Uiso 1 1 calc R . . . .
C119 C 0.1679(7) 0.7543(8) 0.5280(3) 0.0239(17) Uani 1 1 d . U . . .
H119 H 0.1111 0.7332 0.5330 0.029 Uiso 1 1 calc R . . . .
C120 C 0.2351(7) 0.6841(8) 0.5346(2) 0.0197(16) Uani 1 1 d . U . . .
H120 H 0.2239 0.6148 0.5444 0.024 Uiso 1 1 calc R . . . .
C121 C 0.3972(7) 0.6117(9) 0.6605(3) 0.0232(15) Uani 1 1 d . U . . .
H121 H 0.3475 0.6612 0.6634 0.028 Uiso 1 1 calc R . . . .
C122 C 0.4734(8) 0.6786(10) 0.6475(3) 0.030(2) Uani 1 1 d . U . . .
H12A H 0.4845 0.7383 0.6645 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.4601 0.7076 0.6232 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.5241 0.6324 0.6466 0.045 Uiso 1 1 calc GR . . . .
C123 C 0.4187(8) 0.5605(9) 0.6970(3) 0.030(2) Uani 1 1 d . U . . .
H12D H 0.4339 0.6171 0.7147 0.045 Uiso 1 1 calc GR . . . .
H12E H 0.4671 0.5111 0.6946 0.045 Uiso 1 1 calc GR . . . .
H12F H 0.3692 0.5203 0.7054 0.045 Uiso 1 1 calc GR . . . .
C124 C 0.2658(7) 0.4528(9) 0.6405(3) 0.0205(14) Uani 1 1 d . U . . .
H124 H 0.2762 0.4053 0.6622 0.025 Uiso 1 1 calc R . . . .
C125 C 0.2309(7) 0.3830(10) 0.6089(3) 0.027(2) Uani 1 1 d . U . . .
H12G H 0.2182 0.4290 0.5877 0.041 Uiso 1 1 calc GR . . . .
H12H H 0.1786 0.3466 0.6162 0.041 Uiso 1 1 calc GR . . . .
H12I H 0.2737 0.3289 0.6026 0.041 Uiso 1 1 calc GR . . . .
C126 C 0.1999(7) 0.5395(10) 0.6503(3) 0.030(2) Uani 1 1 d . U . . .
H12J H 0.2229 0.5841 0.6704 0.045 Uiso 1 1 calc GR . . . .
H12K H 0.1471 0.5044 0.6578 0.045 Uiso 1 1 calc GR . . . .
H12L H 0.1877 0.5853 0.6290 0.045 Uiso 1 1 calc GR . . . .
C127 C 0.5838(7) -0.0425(8) 0.6796(2) 0.0202(16) Uani 1 1 d . U . . .
C128 C 0.5270(7) 0.0434(8) 0.6763(2) 0.0184(15) Uani 1 1 d . U . . .
C129 C 0.4649(8) 0.0504(9) 0.7030(3) 0.025(2) Uani 1 1 d . U . . .
H129 H 0.4229 0.1057 0.7014 0.030 Uiso 1 1 calc R . . . .
C130 C 0.4640(8) -0.0225(9) 0.7319(3) 0.028(2) Uani 1 1 d . U . . .
H130 H 0.4205 -0.0183 0.7493 0.033 Uiso 1 1 calc R . . . .
C131 C 0.5273(7) -0.1021(9) 0.7352(3) 0.0250(19) Uani 1 1 d . U . . .
H131 H 0.5286 -0.1489 0.7557 0.030 Uiso 1 1 calc R . . . .
C132 C 0.5884(7) -0.1131(8) 0.7087(3) 0.0208(16) Uani 1 1 d . U . . .
C133 C 0.6561(7) -0.1955(9) 0.7142(3) 0.0235(16) Uani 1 1 d . U . . .
C134 C 0.7410(7) -0.1712(9) 0.7076(3) 0.0268(19) Uani 1 1 d . U . . .
H134 H 0.7553 -0.1030 0.6977 0.032 Uiso 1 1 calc R . . . .
C135 C 0.8047(7) -0.2457(9) 0.7154(3) 0.031(2) Uani 1 1 d . U . . .
H135 H 0.8625 -0.2283 0.7110 0.037 Uiso 1 1 calc R . . . .
C136 C 0.7843(8) -0.3472(9) 0.7299(3) 0.029(2) Uani 1 1 d . U . . .
H136 H 0.8276 -0.3993 0.7348 0.035 Uiso 1 1 calc R . . . .
C137 C 0.7009(7) -0.3697(9) 0.7369(3) 0.030(2) Uani 1 1 d . U . . .
H137 H 0.6867 -0.4376 0.7471 0.036 Uiso 1 1 calc R . . . .
C138 C 0.6372(7) -0.2958(9) 0.7293(3) 0.0285(19) Uani 1 1 d . U . . .
H138 H 0.5797 -0.3133 0.7343 0.034 Uiso 1 1 calc R . . . .
C139 C 0.7297(7) 0.0452(9) 0.6040(3) 0.0241(16) Uani 1 1 d . U . . .
H139 H 0.7554 -0.0287 0.6030 0.029 Uiso 1 1 calc R . . . .
C140 C 0.7803(7) 0.1078(10) 0.6325(3) 0.031(2) Uani 1 1 d . U . . .
H14D H 0.7603 0.1828 0.6328 0.047 Uiso 1 1 calc GR . . . .
H14E H 0.8410 0.1064 0.6267 0.047 Uiso 1 1 calc GR . . . .
H14F H 0.7725 0.0750 0.6564 0.047 Uiso 1 1 calc GR . . . .
C141 C 0.7373(7) 0.0956(8) 0.5655(3) 0.0249(18) Uani 1 1 d . U . . .
H14G H 0.7231 0.1726 0.5665 0.037 Uiso 1 1 calc GR . . . .
H14H H 0.6978 0.0590 0.5484 0.037 Uiso 1 1 calc GR . . . .
H14I H 0.7959 0.0870 0.5573 0.037 Uiso 1 1 calc GR . . . .
C142 C 0.5617(7) -0.0437(8) 0.5814(2) 0.0222(14) Uani 1 1 d . U . . .
H142 H 0.5664 -0.0005 0.5586 0.027 Uiso 1 1 calc R . . . .
C143 C 0.6003(8) -0.1540(9) 0.5748(3) 0.031(2) Uani 1 1 d . U . . .
H14J H 0.6591 -0.1454 0.5668 0.046 Uiso 1 1 calc GR . . . .
H14K H 0.5665 -0.1918 0.5559 0.046 Uiso 1 1 calc GR . . . .
H14L H 0.6004 -0.1961 0.5974 0.046 Uiso 1 1 calc GR . . . .
C144 C 0.4674(7) -0.0527(10) 0.5900(3) 0.029(2) Uani 1 1 d . U . . .
H14M H 0.4428 0.0198 0.5919 0.044 Uiso 1 1 calc GR . . . .
H14N H 0.4613 -0.0911 0.6131 0.044 Uiso 1 1 calc GR . . . .
H14O H 0.4374 -0.0925 0.5704 0.044 Uiso 1 1 calc GR . . . .


_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 2.389(2) . ?
Br1 Ni2 2.390(2) . ?
Br2 Ni1 2.393(2) . ?
Br2 Ni2 2.373(2) . ?
Br3 Ni3 2.3808(19) . ?
Br3 Ni4 2.3871(19) . ?
Br4 Ni3 2.392(2) . ?
Br4 Ni4 2.3567(18) . ?
Br5 Ni5 2.3732(19) . ?
Br5 Ni6 2.392(2) . ?
Br6 Ni5 2.398(2) . ?
Br6 Ni6 2.3653(19) . ?
Br7 Ni7 2.3716(19) . ?
Br7 Ni8 2.397(2) . ?
Br8 Ni7 2.389(2) . ?
Br8 Ni8 2.3822(19) . ?
Ni1 P1 2.103(3) . ?
Ni1 C2 1.919(10) . ?
Ni2 P2 2.099(3) . ?
Ni2 C20 1.925(9) . ?
Ni3 P3 2.104(3) . ?
Ni3 C38 1.932(10) . ?
Ni4 P4 2.093(3) . ?
Ni4 C56 1.894(10) . ?
Ni5 P5 2.095(3) . ?
Ni5 C74 1.907(10) . ?
Ni6 P6 2.105(3) . ?
Ni6 C92 1.924(10) . ?
Ni7 P7 2.108(3) . ?
Ni7 C110 1.915(9) . ?
Ni8 P8 2.096(3) . ?
Ni8 C128 1.926(10) . ?
P1 O1 1.639(7) . ?
P1 C13 1.831(10) . ?
P1 C16 1.832(10) . ?
P2 O2 1.634(7) . ?
P2 C31 1.818(11) . ?
P2 C34 1.832(10) . ?
P3 O3 1.641(8) . ?
P3 C49 1.822(10) . ?
P3 C52 1.852(11) . ?
P4 O4 1.640(7) . ?
P4 C67 1.835(11) . ?
P4 C70 1.813(11) . ?
P5 O5 1.640(7) . ?
P5 C85 1.826(11) . ?
P5 C88 1.824(10) . ?
P6 O6 1.638(7) . ?
P6 C103 1.833(11) . ?
P6 C106 1.836(11) . ?
P7 O7 1.651(7) . ?
P7 C121 1.819(10) . ?
P7 C124 1.823(10) . ?
P8 O8 1.630(7) . ?
P8 C139 1.826(11) . ?
P8 C142 1.839(10) . ?
O1 C1 1.399(11) . ?
O2 C19 1.388(11) . ?
O3 C37 1.395(12) . ?
O4 C55 1.393(12) . ?
O5 C73 1.393(11) . ?
O6 C91 1.390(12) . ?
O7 C109 1.418(11) . ?
O8 C127 1.384(11) . ?
C1 C2 1.408(14) . ?
C1 C6 1.393(13) . ?
C2 C3 1.396(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(13) . ?
C6 C7 1.490(14) . ?
C7 C8 1.387(14) . ?
C7 C12 1.397(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(15) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.516(15) . ?
C13 C15 1.557(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.509(14) . ?
C16 C18 1.545(13) . ?
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 C20 1.412(14) . ?
C19 C24 1.388(13) . ?
C20 C21 1.380(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(13) . ?
C24 C25 1.480(14) . ?
C25 C26 1.423(14) . ?
C25 C30 1.395(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(15) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.540(14) . ?
C31 C33 1.527(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.522(15) . ?
C34 C36 1.499(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.375(15) . ?
C37 C42 1.388(14) . ?
C38 C39 1.419(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.429(13) . ?
C42 C43 1.482(15) . ?
C43 C44 1.398(15) . ?
C43 C48 1.394(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(16) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.529(15) . ?
C49 C51 1.502(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.524(16) . ?
C52 C54 1.510(15) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.409(14) . ?
C55 C60 1.406(13) . ?
C56 C57 1.393(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.427(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.370(15) . ?
C60 C61 1.508(15) . ?
C61 C62 1.394(15) . ?
C61 C66 1.396(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.437(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(15) . ?
C66 H66 0.9500 . ?
C67 H67 1.0000 . ?
C67 C68 1.531(15) . ?
C67 C69 1.562(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.513(17) . ?
C70 C72 1.561(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.411(14) . ?
C73 C78 1.404(13) . ?
C74 C75 1.392(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(13) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.370(13) . ?
C78 C79 1.488(14) . ?
C79 C80 1.405(14) . ?
C79 C84 1.401(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.395(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.409(15) . ?
C82 H82 0.9500 . ?
C82 C83 1.376(16) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(15) . ?
C84 H84 0.9500 . ?
C85 H85 1.0000 . ?
C85 C86 1.545(14) . ?
C85 C87 1.530(16) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 1.0000 . ?
C88 C89 1.524(15) . ?
C88 C90 1.561(15) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.399(15) . ?
C91 C96 1.386(13) . ?
C92 C93 1.409(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.389(13) . ?
C94 H94 0.9500 . ?
C94 C95 1.387(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.432(13) . ?
C96 C97 1.473(14) . ?
C97 C98 1.397(14) . ?
C97 C102 1.391(14) . ?
C98 H98 0.9500 . ?
C98 C99 1.398(14) . ?
C99 H99 0.9500 . ?
C99 C100 1.397(16) . ?
C100 H100 0.9500 . ?
C100 C101 1.392(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.377(15) . ?
C102 H102 0.9500 . ?
C103 H103 1.0000 . ?
C103 C104 1.554(14) . ?
C103 C105 1.515(13) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H106 1.0000 . ?
C106 C107 1.535(17) . ?
C106 C108 1.528(16) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 C110 1.409(14) . ?
C109 C114 1.388(12) . ?
C110 C111 1.394(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.395(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.386(14) . ?
C113 H113 0.9500 . ?
C113 C114 1.413(13) . ?
C114 C115 1.500(14) . ?
C115 C116 1.368(14) . ?
C115 C120 1.408(15) . ?
C116 H116 0.9500 . ?
C116 C117 1.383(15) . ?
C117 H117 0.9500 . ?
C117 C118 1.381(15) . ?
C118 H118 0.9500 . ?
C118 C119 1.404(14) . ?
C119 H119 0.9500 . ?
C119 C120 1.381(14) . ?
C120 H120 0.9500 . ?
C121 H121 1.0000 . ?
C121 C122 1.539(15) . ?
C121 C123 1.513(14) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H124 1.0000 . ?
C124 C125 1.536(14) . ?
C124 C126 1.540(14) . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C128 1.389(14) . ?
C127 C132 1.381(13) . ?
C128 C129 1.406(14) . ?
C129 H129 0.9500 . ?
C129 C130 1.394(13) . ?
C130 H130 0.9500 . ?
C130 C131 1.402(15) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(13) . ?
C132 C133 1.482(14) . ?
C133 C134 1.393(15) . ?
C133 C138 1.394(14) . ?
C134 H134 0.9500 . ?
C134 C135 1.383(16) . ?
C135 H135 0.9500 . ?
C135 C136 1.404(15) . ?
C136 H136 0.9500 . ?
C136 C137 1.367(16) . ?
C137 H137 0.9500 . ?
C137 C138 1.377(15) . ?
C138 H138 0.9500 . ?
C139 H139 1.0000 . ?
C139 C140 1.509(15) . ?
C139 C141 1.552(13) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C142 H142 1.0000 . ?
C142 C143 1.516(15) . ?
C142 C144 1.523(14) . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C143 H14L 0.9800 . ?
C144 H14M 0.9800 . ?
C144 H14N 0.9800 . ?
C144 H14O 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
Ni1 Br1 Ni2 92.77(7) . . ?
Ni2 Br2 Ni1 93.09(7) . . ?
Ni3 Br3 Ni4 93.00(6) . . ?
Ni4 Br4 Ni3 93.49(6) . . ?
Ni5 Br5 Ni6 93.51(7) . . ?
Ni6 Br6 Ni5 93.55(7) . . ?
Ni7 Br7 Ni8 93.42(7) . . ?
Ni8 Br8 Ni7 93.38(7) . . ?
Br1 Ni1 Br2 86.53(7) . . ?
P1 Ni1 Br1 95.64(10) . . ?
P1 Ni1 Br2 175.39(12) . . ?
C2 Ni1 Br1 176.1(3) . . ?
C2 Ni1 Br2 96.3(3) . . ?
C2 Ni1 P1 81.7(3) . . ?
Br2 Ni2 Br1 86.95(7) . . ?
P2 Ni2 Br1 178.91(12) . . ?
P2 Ni2 Br2 94.14(9) . . ?
C20 Ni2 Br1 97.7(3) . . ?
C20 Ni2 Br2 174.0(3) . . ?
C20 Ni2 P2 81.2(3) . . ?
Br3 Ni3 Br4 86.01(7) . . ?
P3 Ni3 Br3 95.65(10) . . ?
P3 Ni3 Br4 177.95(12) . . ?
C38 Ni3 Br3 177.5(3) . . ?
C38 Ni3 Br4 96.4(3) . . ?
C38 Ni3 P3 82.0(3) . . ?
Br4 Ni4 Br3 86.66(7) . . ?
P4 Ni4 Br3 173.17(12) . . ?
P4 Ni4 Br4 93.91(9) . . ?
C56 Ni4 Br3 96.4(3) . . ?
C56 Ni4 Br4 176.6(3) . . ?
C56 Ni4 P4 83.2(3) . . ?
Br5 Ni5 Br6 85.88(7) . . ?
P5 Ni5 Br5 94.68(9) . . ?
P5 Ni5 Br6 176.57(13) . . ?
C74 Ni5 Br5 176.8(3) . . ?
C74 Ni5 Br6 96.8(3) . . ?
C74 Ni5 P5 82.7(3) . . ?
Br6 Ni6 Br5 86.20(7) . . ?
P6 Ni6 Br5 172.27(14) . . ?
P6 Ni6 Br6 95.07(10) . . ?
C92 Ni6 Br5 96.5(3) . . ?
C92 Ni6 Br6 175.6(3) . . ?
C92 Ni6 P6 82.7(3) . . ?
Br7 Ni7 Br8 86.52(7) . . ?
P7 Ni7 Br7 94.07(9) . . ?
P7 Ni7 Br8 178.81(13) . . ?
C110 Ni7 Br7 174.2(3) . . ?
C110 Ni7 Br8 97.3(3) . . ?
C110 Ni7 P7 82.2(3) . . ?
Br8 Ni8 Br7 86.08(7) . . ?
P8 Ni8 Br7 174.46(13) . . ?
P8 Ni8 Br8 95.24(10) . . ?
C128 Ni8 Br7 97.7(3) . . ?
C128 Ni8 Br8 175.2(3) . . ?
C128 Ni8 P8 81.3(3) . . ?
O1 P1 Ni1 107.6(3) . . ?
O1 P1 C13 106.0(5) . . ?
O1 P1 C16 98.4(4) . . ?
C13 P1 Ni1 111.9(4) . . ?
C13 P1 C16 105.7(5) . . ?
C16 P1 Ni1 125.1(4) . . ?
O2 P2 Ni2 107.3(3) . . ?
O2 P2 C31 101.1(4) . . ?
O2 P2 C34 103.7(4) . . ?
C31 P2 Ni2 119.2(4) . . ?
C31 P2 C34 107.4(5) . . ?
C34 P2 Ni2 116.0(3) . . ?
O3 P3 Ni3 106.8(3) . . ?
O3 P3 C49 100.6(4) . . ?
O3 P3 C52 105.5(5) . . ?
C49 P3 Ni3 122.2(4) . . ?
C49 P3 C52 106.3(5) . . ?
C52 P3 Ni3 113.6(4) . . ?
O4 P4 Ni4 106.7(3) . . ?
O4 P4 C67 98.4(4) . . ?
O4 P4 C70 104.3(5) . . ?
C67 P4 Ni4 120.1(4) . . ?
C70 P4 Ni4 117.7(4) . . ?
C70 P4 C67 106.8(5) . . ?
O5 P5 Ni5 107.0(3) . . ?
O5 P5 C85 99.1(5) . . ?
O5 P5 C88 105.4(5) . . ?
C85 P5 Ni5 123.0(4) . . ?
C88 P5 Ni5 114.7(4) . . ?
C88 P5 C85 105.4(5) . . ?
O6 P6 Ni6 107.0(3) . . ?
O6 P6 C103 100.6(5) . . ?
O6 P6 C106 103.2(5) . . ?
C103 P6 Ni6 118.0(4) . . ?
C103 P6 C106 106.4(5) . . ?
C106 P6 Ni6 119.0(4) . . ?
O7 P7 Ni7 107.5(3) . . ?
O7 P7 C121 102.4(4) . . ?
O7 P7 C124 102.4(4) . . ?
C121 P7 Ni7 117.6(4) . . ?
C121 P7 C124 106.8(5) . . ?
C124 P7 Ni7 117.9(4) . . ?
O8 P8 Ni8 107.0(3) . . ?
O8 P8 C139 98.0(4) . . ?
O8 P8 C142 107.0(4) . . ?
C139 P8 Ni8 125.8(4) . . ?
C139 P8 C142 107.2(5) . . ?
C142 P8 Ni8 110.0(4) . . ?
C1 O1 P1 109.4(6) . . ?
C19 O2 P2 110.8(6) . . ?
C37 O3 P3 111.4(7) . . ?
C55 O4 P4 111.2(6) . . ?
C73 O5 P5 111.6(6) . . ?
C91 O6 P6 112.4(7) . . ?
C109 O7 P7 110.1(6) . . ?
C127 O8 P8 112.1(6) . . ?
O1 C1 C2 118.4(8) . . ?
C6 C1 O1 117.3(9) . . ?
C6 C1 C2 124.3(9) . . ?
C1 C2 Ni1 118.0(7) . . ?
C3 C2 Ni1 126.0(8) . . ?
C3 C2 C1 115.8(9) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(10) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(9) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 116.6(9) . . ?
C1 C6 C7 124.6(9) . . ?
C5 C6 C7 118.7(9) . . ?
C8 C7 C6 121.9(9) . . ?
C8 C7 C12 117.0(9) . . ?
C12 C7 C6 121.0(9) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.3(10) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(10) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.5(10) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(10) . . ?
C11 C12 H12 119.3 . . ?
P1 C13 H13 107.8 . . ?
C14 C13 P1 113.8(8) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 110.2(10) . . ?
C15 C13 P1 109.2(7) . . ?
C15 C13 H13 107.8 . . ?
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 . . ?
P1 C16 H16 106.5 . . ?
C17 C16 P1 109.9(7) . . ?
C17 C16 H16 106.5 . . ?
C17 C16 C18 112.8(9) . . ?
C18 C16 P1 114.1(7) . . ?
C18 C16 H16 106.5 . . ?
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 . . ?
O2 C19 C20 116.7(8) . . ?
C24 C19 O2 118.2(9) . . ?
C24 C19 C20 125.1(9) . . ?
C19 C20 Ni2 119.3(7) . . ?
C21 C20 Ni2 125.2(8) . . ?
C21 C20 C19 115.3(9) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.3(10) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.3(9) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C25 123.5(9) . . ?
C23 C24 C19 115.6(9) . . ?
C23 C24 C25 120.9(9) . . ?
C26 C25 C24 119.4(9) . . ?
C30 C25 C24 122.5(9) . . ?
C30 C25 C26 118.1(10) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(10) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.6(10) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(11) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(11) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 121.3(10) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
P2 C31 H31 107.5 . . ?
C32 C31 P2 108.4(7) . . ?
C32 C31 H31 107.5 . . ?
C33 C31 P2 114.7(8) . . ?
C33 C31 H31 107.5 . . ?
C33 C31 C32 111.0(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P2 C34 H34 107.2 . . ?
C35 C34 P2 111.3(7) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 P2 110.8(8) . . ?
C36 C34 H34 107.2 . . ?
C36 C34 C35 112.8(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 O3 117.7(9) . . ?
C38 C37 C42 124.6(9) . . ?
C42 C37 O3 117.7(9) . . ?
C37 C38 Ni3 119.6(7) . . ?
C37 C38 C39 116.7(9) . . ?
C39 C38 Ni3 123.5(8) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(10) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(9) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(10) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 116.3(10) . . ?
C37 C42 C43 125.3(9) . . ?
C41 C42 C43 118.2(9) . . ?
C44 C43 C42 118.9(10) . . ?
C48 C43 C42 121.8(10) . . ?
C48 C43 C44 119.2(10) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(11) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(11) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(11) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(11) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.9(11) . . ?
C47 C48 H48 119.6 . . ?
P3 C49 H49 106.7 . . ?
C50 C49 P3 109.7(7) . . ?
C50 C49 H49 106.7 . . ?
C51 C49 P3 115.3(8) . . ?
C51 C49 H49 106.7 . . ?
C51 C49 C50 111.2(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P3 C52 H52 108.4 . . ?
C53 C52 P3 111.1(8) . . ?
C53 C52 H52 108.4 . . ?
C54 C52 P3 109.4(7) . . ?
C54 C52 H52 108.4 . . ?
C54 C52 C53 111.1(10) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O4 C55 C56 117.4(8) . . ?
O4 C55 C60 119.3(9) . . ?
C60 C55 C56 123.3(9) . . ?
C55 C56 Ni4 119.1(7) . . ?
C57 C56 Ni4 124.1(8) . . ?
C57 C56 C55 116.7(9) . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.5(10) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(10) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(10) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C61 122.1(9) . . ?
C59 C60 C55 118.3(10) . . ?
C59 C60 C61 119.6(9) . . ?
C62 C61 C60 120.2(10) . . ?
C62 C61 C66 118.6(10) . . ?
C66 C61 C60 121.2(10) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(11) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.8(11) . . ?
C64 C63 H63 120.6 . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.4(12) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(12) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 121.3(11) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
P4 C67 H67 107.2 . . ?
C68 C67 P4 109.6(7) . . ?
C68 C67 H67 107.2 . . ?
C68 C67 C69 111.2(9) . . ?
C69 C67 P4 114.1(8) . . ?
C69 C67 H67 107.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P4 C70 H70 107.9 . . ?
C71 C70 P4 110.4(8) . . ?
C71 C70 H70 107.9 . . ?
C71 C70 C72 111.2(10) . . ?
C72 C70 P4 111.4(8) . . ?
C72 C70 H70 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O5 C73 C74 116.8(8) . . ?
O5 C73 C78 119.8(9) . . ?
C78 C73 C74 123.4(9) . . ?
C73 C74 Ni5 119.4(7) . . ?
C75 C74 Ni5 124.8(8) . . ?
C75 C74 C73 115.6(9) . . ?
C74 C75 H75 118.7 . . ?
C74 C75 C76 122.5(10) . . ?
C76 C75 H75 118.7 . . ?
C75 C76 H76 120.4 . . ?
C75 C76 C77 119.3(9) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.2(9) . . ?
C78 C77 H77 119.4 . . ?
C73 C78 C79 122.6(9) . . ?
C77 C78 C73 118.0(9) . . ?
C77 C78 C79 119.3(9) . . ?
C80 C79 C78 121.8(10) . . ?
C84 C79 C78 120.6(9) . . ?
C84 C79 C80 117.3(10) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.0(10) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 120.2 . . ?
C80 C81 C82 119.7(10) . . ?
C82 C81 H81 120.2 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.7(10) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.1(10) . . ?
C84 C83 H83 120.0 . . ?
C79 C84 H84 118.9 . . ?
C83 C84 C79 122.1(10) . . ?
C83 C84 H84 118.9 . . ?
P5 C85 H85 107.7 . . ?
C86 C85 P5 114.4(8) . . ?
C86 C85 H85 107.7 . . ?
C87 C85 P5 108.7(8) . . ?
C87 C85 H85 107.7 . . ?
C87 C85 C86 110.5(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
P5 C88 H88 107.8 . . ?
C89 C88 P5 113.4(8) . . ?
C89 C88 H88 107.8 . . ?
C89 C88 C90 110.2(10) . . ?
C90 C88 P5 109.8(7) . . ?
C90 C88 H88 107.8 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O6 C91 C92 117.0(8) . . ?
C96 C91 O6 117.7(9) . . ?
C96 C91 C92 125.2(9) . . ?
C91 C92 Ni6 119.8(7) . . ?
C91 C92 C93 117.3(9) . . ?
C93 C92 Ni6 122.9(8) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.7(10) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 119.3 . . ?
C95 C94 C93 121.5(9) . . ?
C95 C94 H94 119.3 . . ?
C94 C95 H95 119.6 . . ?
C94 C95 C96 120.9(9) . . ?
C96 C95 H95 119.6 . . ?
C91 C96 C95 115.3(10) . . ?
C91 C96 C97 126.0(9) . . ?
C95 C96 C97 118.6(9) . . ?
C98 C97 C96 118.5(9) . . ?
C102 C97 C96 122.5(9) . . ?
C102 C97 C98 118.9(9) . . ?
C97 C98 H98 120.4 . . ?
C97 C98 C99 119.2(10) . . ?
C99 C98 H98 120.4 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 121.0(10) . . ?
C100 C99 H99 119.5 . . ?
C99 C100 H100 120.3 . . ?
C101 C100 C99 119.4(10) . . ?
C101 C100 H100 120.3 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.2(10) . . ?
C102 C101 H101 120.4 . . ?
C97 C102 H102 118.9 . . ?
C101 C102 C97 122.2(10) . . ?
C101 C102 H102 118.9 . . ?
P6 C103 H103 107.0 . . ?
C104 C103 P6 108.2(7) . . ?
C104 C103 H103 107.0 . . ?
C105 C103 P6 115.1(8) . . ?
C105 C103 H103 107.0 . . ?
C105 C103 C104 112.0(9) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
P6 C106 H106 108.2 . . ?
C107 C106 P6 108.7(8) . . ?
C107 C106 H106 108.2 . . ?
C108 C106 P6 110.5(8) . . ?
C108 C106 H106 108.2 . . ?
C108 C106 C107 113.0(10) . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C110 C109 O7 117.0(8) . . ?
C114 C109 O7 117.7(9) . . ?
C114 C109 C110 125.3(9) . . ?
C109 C110 Ni7 120.1(7) . . ?
C111 C110 Ni7 124.2(8) . . ?
C111 C110 C109 115.7(9) . . ?
C110 C111 H111 119.6 . . ?
C110 C111 C112 120.7(9) . . ?
C112 C111 H111 119.6 . . ?
C111 C112 H112 119.0 . . ?
C113 C112 C111 121.9(9) . . ?
C113 C112 H112 119.0 . . ?
C112 C113 H113 120.3 . . ?
C112 C113 C114 119.5(9) . . ?
C114 C113 H113 120.3 . . ?
C109 C114 C113 116.7(9) . . ?
C109 C114 C115 123.0(9) . . ?
C113 C114 C115 120.2(8) . . ?
C116 C115 C114 120.3(10) . . ?
C116 C115 C120 117.7(10) . . ?
C120 C115 C114 122.0(9) . . ?
C115 C116 H116 119.1 . . ?
C115 C116 C117 121.7(11) . . ?
C117 C116 H116 119.1 . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.6(10) . . ?
C118 C117 H117 119.7 . . ?
C117 C118 H118 120.4 . . ?
C117 C118 C119 119.1(10) . . ?
C119 C118 H118 120.4 . . ?
C118 C119 H119 120.4 . . ?
C120 C119 C118 119.2(10) . . ?
C120 C119 H119 120.4 . . ?
C115 C120 H120 119.2 . . ?
C119 C120 C115 121.6(9) . . ?
C119 C120 H120 119.2 . . ?
P7 C121 H121 108.5 . . ?
C122 C121 P7 110.6(7) . . ?
C122 C121 H121 108.5 . . ?
C123 C121 P7 110.7(8) . . ?
C123 C121 H121 108.5 . . ?
C123 C121 C122 110.1(9) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
P7 C124 H124 108.6 . . ?
C125 C124 P7 107.6(7) . . ?
C125 C124 H124 108.6 . . ?
C125 C124 C126 110.0(9) . . ?
C126 C124 P7 113.4(8) . . ?
C126 C124 H124 108.6 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
O8 C127 C128 116.2(8) . . ?
C132 C127 O8 118.9(9) . . ?
C132 C127 C128 124.8(9) . . ?
C127 C128 Ni8 119.9(7) . . ?
C127 C128 C129 116.1(9) . . ?
C129 C128 Ni8 123.8(8) . . ?
C128 C129 H129 119.5 . . ?
C130 C129 C128 121.0(10) . . ?
C130 C129 H129 119.5 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 119.9(10) . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 119.8 . . ?
C132 C131 C130 120.5(9) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 C131 117.3(10) . . ?
C127 C132 C133 124.2(9) . . ?
C131 C132 C133 118.4(9) . . ?
C134 C133 C132 120.8(10) . . ?
C134 C133 C138 118.5(10) . . ?
C138 C133 C132 120.5(10) . . ?
C133 C134 H134 119.8 . . ?
C135 C134 C133 120.5(11) . . ?
C135 C134 H134 119.8 . . ?
C134 C135 H135 119.9 . . ?
C134 C135 C136 120.2(11) . . ?
C136 C135 H135 119.9 . . ?
C135 C136 H136 120.6 . . ?
C137 C136 C135 118.8(11) . . ?
C137 C136 H136 120.6 . . ?
C136 C137 H137 119.4 . . ?
C136 C137 C138 121.2(11) . . ?
C138 C137 H137 119.4 . . ?
C133 C138 H138 119.7 . . ?
C137 C138 C133 120.7(11) . . ?
C137 C138 H138 119.7 . . ?
P8 C139 H139 107.0 . . ?
C140 C139 P8 109.9(7) . . ?
C140 C139 H139 107.0 . . ?
C140 C139 C141 111.8(9) . . ?
C141 C139 P8 113.7(8) . . ?
C141 C139 H139 107.0 . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
C139 C141 H14G 109.5 . . ?
C139 C141 H14H 109.5 . . ?
C139 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
P8 C142 H142 107.9 . . ?
C143 C142 P8 111.5(8) . . ?
C143 C142 H142 107.9 . . ?
C143 C142 C144 111.2(9) . . ?
C144 C142 P8 110.3(7) . . ?
C144 C142 H142 107.9 . . ?
C142 C143 H14J 109.5 . . ?
C142 C143 H14K 109.5 . . ?
C142 C143 H14L 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C142 C144 H14M 109.5 . . ?
C142 C144 H14N 109.5 . . ?
C142 C144 H14O 109.5 . . ?
H14M C144 H14N 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 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
Br3 Ni4 C56 C55 159.7(8) . . . . ?
Br3 Ni4 C56 C57 -15.7(10) . . . . ?
Ni1 P1 O1 C1 -16.8(7) . . . . ?
Ni1 P1 C13 C14 161.9(7) . . . . ?
Ni1 P1 C13 C15 38.4(9) . . . . ?
Ni1 P1 C16 C17 -46.6(9) . . . . ?
Ni1 P1 C16 C18 81.3(8) . . . . ?
Ni1 C2 C3 C4 171.0(8) . . . . ?
Ni2 P2 O2 C19 19.1(7) . . . . ?
Ni2 P2 C31 C32 53.6(8) . . . . ?
Ni2 P2 C31 C33 178.2(6) . . . . ?
Ni2 P2 C34 C35 -56.6(8) . . . . ?
Ni2 P2 C34 C36 69.8(8) . . . . ?
Ni2 C20 C21 C22 -175.4(8) . . . . ?
Ni3 P3 O3 C37 13.0(8) . . . . ?
Ni3 P3 C49 C50 46.3(9) . . . . ?
Ni3 P3 C49 C51 -80.2(9) . . . . ?
Ni3 P3 C52 C53 -162.6(7) . . . . ?
Ni3 P3 C52 C54 -39.7(9) . . . . ?
Ni3 C38 C39 C40 -173.1(9) . . . . ?
Ni4 P4 O4 C55 -12.7(7) . . . . ?
Ni4 P4 C67 C68 -41.3(8) . . . . ?
Ni4 P4 C67 C69 84.2(8) . . . . ?
Ni4 P4 C70 C71 48.3(10) . . . . ?
Ni4 P4 C70 C72 172.3(6) . . . . ?
Ni4 C56 C57 C58 173.4(9) . . . . ?
Ni5 P5 O5 C73 -12.8(7) . . . . ?
Ni5 P5 C85 C86 75.6(9) . . . . ?
Ni5 P5 C85 C87 -48.5(10) . . . . ?
Ni5 P5 C88 C89 156.4(7) . . . . ?
Ni5 P5 C88 C90 32.7(9) . . . . ?
Ni5 C74 C75 C76 174.4(9) . . . . ?
Ni6 P6 O6 C91 8.5(8) . . . . ?
Ni6 P6 C103 C104 41.1(8) . . . . ?
Ni6 P6 C103 C105 -85.0(8) . . . . ?
Ni6 P6 C106 C107 -47.1(9) . . . . ?
Ni6 P6 C106 C108 -171.6(6) . . . . ?
Ni6 C92 C93 C94 -177.4(9) . . . . ?
Ni7 P7 O7 C109 -15.8(7) . . . . ?
Ni7 P7 C121 C122 55.6(8) . . . . ?
Ni7 P7 C121 C123 -66.7(8) . . . . ?
Ni7 P7 C124 C125 -56.2(8) . . . . ?
Ni7 P7 C124 C126 -178.1(6) . . . . ?
Ni7 C110 C111 C112 173.6(8) . . . . ?
Ni8 P8 O8 C127 13.9(8) . . . . ?
Ni8 P8 C139 C140 46.3(9) . . . . ?
Ni8 P8 C139 C141 -79.9(8) . . . . ?
Ni8 P8 C142 C143 -159.7(6) . . . . ?
Ni8 P8 C142 C144 -35.7(8) . . . . ?
Ni8 C128 C129 C130 -171.6(9) . . . . ?
P1 O1 C1 C2 3.5(11) . . . . ?
P1 O1 C1 C6 -174.9(7) . . . . ?
P2 O2 C19 C20 -7.5(11) . . . . ?
P2 O2 C19 C24 171.1(7) . . . . ?
P3 O3 C37 C38 -3.6(13) . . . . ?
P3 O3 C37 C42 178.4(8) . . . . ?
P4 Ni4 C56 C55 -13.4(8) . . . . ?
P4 Ni4 C56 C57 171.2(10) . . . . ?
P4 O4 C55 C56 3.7(12) . . . . ?
P4 O4 C55 C60 -177.1(8) . . . . ?
P5 O5 C73 C74 3.9(11) . . . . ?
P5 O5 C73 C78 -175.0(8) . . . . ?
P6 O6 C91 C92 -2.2(13) . . . . ?
P6 O6 C91 C96 176.7(8) . . . . ?
P7 O7 C109 C110 6.8(11) . . . . ?
P7 O7 C109 C114 -174.3(8) . . . . ?
P8 O8 C127 C128 -2.0(12) . . . . ?
P8 O8 C127 C132 176.8(8) . . . . ?
O1 P1 C13 C14 45.0(9) . . . . ?
O1 P1 C13 C15 -78.6(8) . . . . ?
O1 P1 C16 C17 71.8(8) . . . . ?
O1 P1 C16 C18 -160.3(8) . . . . ?
O1 C1 C2 Ni1 14.0(12) . . . . ?
O1 C1 C2 C3 -170.5(9) . . . . ?
O1 C1 C6 C5 172.6(9) . . . . ?
O1 C1 C6 C7 -11.7(15) . . . . ?
O2 P2 C31 C32 -63.6(8) . . . . ?
O2 P2 C31 C33 61.0(8) . . . . ?
O2 P2 C34 C35 60.8(8) . . . . ?
O2 P2 C34 C36 -172.9(7) . . . . ?
O2 C19 C20 Ni2 -9.9(12) . . . . ?
O2 C19 C20 C21 174.7(9) . . . . ?
O2 C19 C24 C23 -174.6(9) . . . . ?
O2 C19 C24 C25 5.7(15) . . . . ?
O3 P3 C49 C50 -71.4(9) . . . . ?
O3 P3 C49 C51 162.1(8) . . . . ?
O3 P3 C52 C53 -45.9(8) . . . . ?
O3 P3 C52 C54 77.0(9) . . . . ?
O3 C37 C38 Ni3 -9.4(14) . . . . ?
O3 C37 C38 C39 174.8(10) . . . . ?
O3 C37 C42 C41 -175.0(10) . . . . ?
O3 C37 C42 C43 8.5(17) . . . . ?
O4 P4 C67 C68 73.7(8) . . . . ?
O4 P4 C67 C69 -160.8(8) . . . . ?
O4 P4 C70 C71 -69.6(9) . . . . ?
O4 P4 C70 C72 54.4(9) . . . . ?
O4 C55 C56 Ni4 9.0(13) . . . . ?
O4 C55 C56 C57 -175.3(10) . . . . ?
O4 C55 C60 C59 175.7(10) . . . . ?
O4 C55 C60 C61 -4.8(16) . . . . ?
O5 P5 C85 C86 -167.3(9) . . . . ?
O5 P5 C85 C87 68.7(9) . . . . ?
O5 P5 C88 C89 39.0(9) . . . . ?
O5 P5 C88 C90 -84.6(8) . . . . ?
O5 C73 C74 Ni5 8.7(13) . . . . ?
O5 C73 C74 C75 -175.6(10) . . . . ?
O5 C73 C78 C77 176.0(9) . . . . ?
O5 C73 C78 C79 -8.3(15) . . . . ?
O6 P6 C103 C104 -74.7(7) . . . . ?
O6 P6 C103 C105 159.1(8) . . . . ?
O6 P6 C106 C107 71.1(9) . . . . ?
O6 P6 C106 C108 -53.4(9) . . . . ?
O6 C91 C92 Ni6 -6.4(14) . . . . ?
O6 C91 C92 C93 174.7(10) . . . . ?
O6 C91 C96 C95 -175.8(10) . . . . ?
O6 C91 C96 C97 5.2(17) . . . . ?
O7 P7 C121 C122 -62.0(8) . . . . ?
O7 P7 C121 C123 175.7(8) . . . . ?
O7 P7 C124 C125 61.5(8) . . . . ?
O7 P7 C124 C126 -60.4(8) . . . . ?
O7 C109 C110 Ni7 7.4(13) . . . . ?
O7 C109 C110 C111 -175.6(9) . . . . ?
O7 C109 C114 C113 176.8(9) . . . . ?
O7 C109 C114 C115 -1.0(15) . . . . ?
O8 P8 C139 C140 -71.4(8) . . . . ?
O8 P8 C139 C141 162.4(8) . . . . ?
O8 P8 C142 C143 -43.9(8) . . . . ?
O8 P8 C142 C144 80.2(8) . . . . ?
O8 C127 C128 Ni8 -13.2(13) . . . . ?
O8 C127 C128 C129 172.0(10) . . . . ?
O8 C127 C132 C131 -173.6(10) . . . . ?
O8 C127 C132 C133 9.5(16) . . . . ?
C1 C2 C3 C4 -4.0(14) . . . . ?
C1 C6 C7 C8 144.3(10) . . . . ?
C1 C6 C7 C12 -39.6(15) . . . . ?
C2 C1 C6 C5 -5.7(15) . . . . ?
C2 C1 C6 C7 170.0(9) . . . . ?
C2 C3 C4 C5 -1.3(17) . . . . ?
C3 C4 C5 C6 3.5(17) . . . . ?
C4 C5 C6 C1 -0.1(15) . . . . ?
C4 C5 C6 C7 -176.1(10) . . . . ?
C5 C6 C7 C8 -40.1(14) . . . . ?
C5 C6 C7 C12 136.0(11) . . . . ?
C6 C1 C2 Ni1 -167.8(8) . . . . ?
C6 C1 C2 C3 7.7(15) . . . . ?
C6 C7 C8 C9 175.7(10) . . . . ?
C6 C7 C12 C11 -174.9(9) . . . . ?
C7 C8 C9 C10 -0.7(16) . . . . ?
C8 C7 C12 C11 1.4(15) . . . . ?
C8 C9 C10 C11 1.3(16) . . . . ?
C9 C10 C11 C12 -0.5(16) . . . . ?
C10 C11 C12 C7 -0.9(16) . . . . ?
C12 C7 C8 C9 -0.6(15) . . . . ?
C13 P1 O1 C1 103.0(7) . . . . ?
C13 P1 C16 C17 -178.9(8) . . . . ?
C13 P1 C16 C18 -50.9(9) . . . . ?
C16 P1 O1 C1 -147.8(7) . . . . ?
C16 P1 C13 C14 -58.8(9) . . . . ?
C16 P1 C13 C15 177.6(8) . . . . ?
C19 C20 C21 C22 -0.3(15) . . . . ?
C19 C24 C25 C26 -141.2(10) . . . . ?
C19 C24 C25 C30 38.1(15) . . . . ?
C20 C19 C24 C23 3.8(15) . . . . ?
C20 C19 C24 C25 -175.9(9) . . . . ?
C20 C21 C22 C23 3.9(17) . . . . ?
C21 C22 C23 C24 -3.9(17) . . . . ?
C22 C23 C24 C19 0.2(16) . . . . ?
C22 C23 C24 C25 179.9(10) . . . . ?
C23 C24 C25 C26 39.1(14) . . . . ?
C23 C24 C25 C30 -141.6(11) . . . . ?
C24 C19 C20 Ni2 171.7(8) . . . . ?
C24 C19 C20 C21 -3.8(15) . . . . ?
C24 C25 C26 C27 178.4(9) . . . . ?
C24 C25 C30 C29 -178.7(10) . . . . ?
C25 C26 C27 C28 1.4(15) . . . . ?
C26 C25 C30 C29 0.6(15) . . . . ?
C26 C27 C28 C29 -1.6(16) . . . . ?
C27 C28 C29 C30 1.3(16) . . . . ?
C28 C29 C30 C25 -0.8(17) . . . . ?
C30 C25 C26 C27 -0.9(14) . . . . ?
C31 P2 O2 C19 144.7(7) . . . . ?
C31 P2 C34 C35 167.2(8) . . . . ?
C31 P2 C34 C36 -66.5(9) . . . . ?
C34 P2 O2 C19 -104.2(7) . . . . ?
C34 P2 C31 C32 -171.9(7) . . . . ?
C34 P2 C31 C33 -47.3(9) . . . . ?
C37 C38 C39 C40 2.5(17) . . . . ?
C37 C42 C43 C44 -142.9(11) . . . . ?
C37 C42 C43 C48 40.6(16) . . . . ?
C38 C37 C42 C41 7.2(18) . . . . ?
C38 C37 C42 C43 -169.3(11) . . . . ?
C38 C39 C40 C41 2.1(18) . . . . ?
C39 C40 C41 C42 -2.3(19) . . . . ?
C40 C41 C42 C37 -2.1(17) . . . . ?
C40 C41 C42 C43 174.6(11) . . . . ?
C41 C42 C43 C44 40.7(15) . . . . ?
C41 C42 C43 C48 -135.8(11) . . . . ?
C42 C37 C38 Ni3 168.4(9) . . . . ?
C42 C37 C38 C39 -7.4(18) . . . . ?
C42 C43 C44 C45 -174.5(10) . . . . ?
C42 C43 C48 C47 173.7(10) . . . . ?
C43 C44 C45 C46 -1.0(16) . . . . ?
C44 C43 C48 C47 -2.8(16) . . . . ?
C44 C45 C46 C47 0.5(17) . . . . ?
C45 C46 C47 C48 -1.1(17) . . . . ?
C46 C47 C48 C43 2.3(17) . . . . ?
C48 C43 C44 C45 2.1(15) . . . . ?
C49 P3 O3 C37 141.5(8) . . . . ?
C49 P3 C52 C53 60.3(9) . . . . ?
C49 P3 C52 C54 -176.7(8) . . . . ?
C52 P3 O3 C37 -108.2(8) . . . . ?
C52 P3 C49 C50 178.8(8) . . . . ?
C52 P3 C49 C51 52.3(10) . . . . ?
C55 C56 C57 C58 -2.1(16) . . . . ?
C55 C60 C61 C62 144.7(11) . . . . ?
C55 C60 C61 C66 -38.2(15) . . . . ?
C56 C55 C60 C59 -5.1(17) . . . . ?
C56 C55 C60 C61 174.3(10) . . . . ?
C56 C57 C58 C59 -1.6(19) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C58 C59 C60 C55 1.1(18) . . . . ?
C58 C59 C60 C61 -178.4(11) . . . . ?
C59 C60 C61 C62 -35.9(15) . . . . ?
C59 C60 C61 C66 141.2(11) . . . . ?
C60 C55 C56 Ni4 -170.2(8) . . . . ?
C60 C55 C56 C57 5.5(16) . . . . ?
C60 C61 C62 C63 178.2(10) . . . . ?
C60 C61 C66 C65 -177.4(10) . . . . ?
C61 C62 C63 C64 -1.0(16) . . . . ?
C62 C61 C66 C65 -0.3(15) . . . . ?
C62 C63 C64 C65 0.3(16) . . . . ?
C63 C64 C65 C66 0.4(16) . . . . ?
C64 C65 C66 C61 -0.4(16) . . . . ?
C66 C61 C62 C63 1.0(15) . . . . ?
C67 P4 O4 C55 -137.6(7) . . . . ?
C67 P4 C70 C71 -173.2(9) . . . . ?
C67 P4 C70 C72 -49.2(9) . . . . ?
C70 P4 O4 C55 112.5(7) . . . . ?
C70 P4 C67 C68 -178.6(7) . . . . ?
C70 P4 C67 C69 -53.1(9) . . . . ?
C73 C74 C75 C76 -1.0(17) . . . . ?
C73 C78 C79 C80 -41.8(15) . . . . ?
C73 C78 C79 C84 144.0(11) . . . . ?
C74 C73 C78 C77 -2.9(16) . . . . ?
C74 C73 C78 C79 172.8(10) . . . . ?
C74 C75 C76 C77 -1.6(18) . . . . ?
C75 C76 C77 C78 2.2(17) . . . . ?
C76 C77 C78 C73 0.0(16) . . . . ?
C76 C77 C78 C79 -175.8(10) . . . . ?
C77 C78 C79 C80 133.9(11) . . . . ?
C77 C78 C79 C84 -40.3(15) . . . . ?
C78 C73 C74 Ni5 -172.4(8) . . . . ?
C78 C73 C74 C75 3.4(16) . . . . ?
C78 C79 C80 C81 -173.5(10) . . . . ?
C78 C79 C84 C83 174.3(10) . . . . ?
C79 C80 C81 C82 -0.5(16) . . . . ?
C80 C79 C84 C83 -0.1(16) . . . . ?
C80 C81 C82 C83 -0.6(16) . . . . ?
C81 C82 C83 C84 1.4(17) . . . . ?
C82 C83 C84 C79 -1.0(17) . . . . ?
C84 C79 C80 C81 0.9(15) . . . . ?
C85 P5 O5 C73 -141.5(8) . . . . ?
C85 P5 C88 C89 -65.2(9) . . . . ?
C85 P5 C88 C90 171.2(8) . . . . ?
C88 P5 O5 C73 109.7(7) . . . . ?
C88 P5 C85 C86 -58.5(10) . . . . ?
C88 P5 C85 C87 177.5(9) . . . . ?
C91 C92 C93 C94 1.4(17) . . . . ?
C91 C96 C97 C98 -143.0(11) . . . . ?
C91 C96 C97 C102 40.0(16) . . . . ?
C92 C91 C96 C95 2.9(17) . . . . ?
C92 C91 C96 C97 -176.1(11) . . . . ?
C92 C93 C94 C95 2.1(18) . . . . ?
C93 C94 C95 C96 -3.2(18) . . . . ?
C94 C95 C96 C91 0.7(17) . . . . ?
C94 C95 C96 C97 179.8(10) . . . . ?
C95 C96 C97 C98 38.0(14) . . . . ?
C95 C96 C97 C102 -139.0(11) . . . . ?
C96 C91 C92 Ni6 174.8(9) . . . . ?
C96 C91 C92 C93 -4.0(18) . . . . ?
C96 C97 C98 C99 -175.6(9) . . . . ?
C96 C97 C102 C101 176.4(10) . . . . ?
C97 C98 C99 C100 -1.6(15) . . . . ?
C98 C97 C102 C101 -0.7(15) . . . . ?
C98 C99 C100 C101 0.6(15) . . . . ?
C99 C100 C101 C102 0.4(15) . . . . ?
C100 C101 C102 C97 -0.3(16) . . . . ?
C102 C97 C98 C99 1.6(15) . . . . ?
C103 P6 O6 C91 132.3(8) . . . . ?
C103 P6 C106 C107 176.5(8) . . . . ?
C103 P6 C106 C108 52.0(9) . . . . ?
C106 P6 O6 C91 -117.9(8) . . . . ?
C106 P6 C103 C104 178.0(7) . . . . ?
C106 P6 C103 C105 51.9(9) . . . . ?
C109 C110 C111 C112 -3.3(15) . . . . ?
C109 C114 C115 C116 137.4(11) . . . . ?
C109 C114 C115 C120 -43.5(15) . . . . ?
C110 C109 C114 C113 -4.3(16) . . . . ?
C110 C109 C114 C115 177.9(10) . . . . ?
C110 C111 C112 C113 0.2(17) . . . . ?
C111 C112 C113 C114 1.1(17) . . . . ?
C112 C113 C114 C109 0.8(15) . . . . ?
C112 C113 C114 C115 178.7(10) . . . . ?
C113 C114 C115 C116 -40.4(14) . . . . ?
C113 C114 C115 C120 138.7(10) . . . . ?
C114 C109 C110 Ni7 -171.5(8) . . . . ?
C114 C109 C110 C111 5.5(16) . . . . ?
C114 C115 C116 C117 178.1(9) . . . . ?
C114 C115 C120 C119 -178.1(9) . . . . ?
C115 C116 C117 C118 0.6(16) . . . . ?
C116 C115 C120 C119 1.0(15) . . . . ?
C116 C117 C118 C119 -0.2(15) . . . . ?
C117 C118 C119 C120 0.2(14) . . . . ?
C118 C119 C120 C115 -0.6(15) . . . . ?
C120 C115 C116 C117 -1.0(15) . . . . ?
C121 P7 O7 C109 108.8(7) . . . . ?
C121 P7 C124 C125 168.8(7) . . . . ?
C121 P7 C124 C126 46.9(9) . . . . ?
C124 P7 O7 C109 -140.6(7) . . . . ?
C124 P7 C121 C122 -169.3(8) . . . . ?
C124 P7 C121 C123 68.4(9) . . . . ?
C127 C128 C129 C130 2.9(17) . . . . ?
C127 C132 C133 C134 41.6(16) . . . . ?
C127 C132 C133 C138 -144.1(11) . . . . ?
C128 C127 C132 C131 5.2(17) . . . . ?
C128 C127 C132 C133 -171.8(10) . . . . ?
C128 C129 C130 C131 2.1(18) . . . . ?
C129 C130 C131 C132 -3.8(18) . . . . ?
C130 C131 C132 C127 0.4(17) . . . . ?
C130 C131 C132 C133 177.5(11) . . . . ?
C131 C132 C133 C134 -135.3(11) . . . . ?
C131 C132 C133 C138 38.9(15) . . . . ?
C132 C127 C128 Ni8 168.0(9) . . . . ?
C132 C127 C128 C129 -6.7(16) . . . . ?
C132 C133 C134 C135 175.1(10) . . . . ?
C132 C133 C138 C137 -175.4(10) . . . . ?
C133 C134 C135 C136 0.5(18) . . . . ?
C134 C133 C138 C137 -1.0(17) . . . . ?
C134 C135 C136 C137 -1.5(17) . . . . ?
C135 C136 C137 C138 1.3(18) . . . . ?
C136 C137 C138 C133 0.0(18) . . . . ?
C138 C133 C134 C135 0.7(17) . . . . ?
C139 P8 O8 C127 145.2(8) . . . . ?
C139 P8 C142 C143 60.4(8) . . . . ?
C139 P8 C142 C144 -175.5(8) . . . . ?
C142 P8 O8 C127 -104.0(8) . . . . ?
C142 P8 C139 C140 178.0(8) . . . . ?
C142 P8 C139 C141 51.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(4)
2 0.073(14)
3 0.35(3)
4 0.104(14)

####################################################################### 
# 
# 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_loic11
_database_code_depnum_ccdc_archive 'CCDC 1574126'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2017-11-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Br2 Ni2 O2 P2'
_chemical_formula_sum            'C26 H40 Br2 Ni2 O2 P2'
_chemical_formula_weight         723.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1846(11)
_cell_length_b                   11.1021(11)
_cell_length_c                   12.8093(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.753(3)
_cell_angle_gamma                90
_cell_volume                     1497.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.089
_cell_measurement_theta_min      5.793
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.859
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.3843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1553 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.5100.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.082
_diffrn_reflns_theta_min         5.792
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2906
_reflns_number_total             2941
_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 (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.095
_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)+(0.0686P)²+1.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1028
_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:
 C8(H8), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88251(2) 0.45760(2) 0.54245(2) 0.02919(13) Uani 1 1 d . . . . .
Ni1 Ni 0.89558(4) 0.58742(4) 0.39870(3) 0.02368(14) Uani 1 1 d . . . . .
P1 P 0.90666(6) 0.70477(6) 0.27408(5) 0.02464(16) Uani 1 1 d . . . . .
O1 O 0.76207(16) 0.72683(17) 0.18885(14) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.6745(2) 0.6940(2) 0.2398(2) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.7191(2) 0.6302(2) 0.3400(2) 0.0263(5) Uani 1 1 d . . . . .
C3 C 0.6266(2) 0.6026(2) 0.3870(2) 0.0286(5) Uani 1 1 d . . . . .
H3 H 0.6511 0.5613 0.4560 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4992(2) 0.6335(2) 0.3357(2) 0.0305(5) Uani 1 1 d . . . . .
H4 H 0.4391 0.6122 0.3700 0.037 Uiso 1 1 calc R . . . .
C5 C 0.4586(2) 0.6954(2) 0.2346(2) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.5491(2) 0.7276(2) 0.1872(2) 0.0291(5) Uani 1 1 d . . . . .
H6 H 0.5253 0.7720 0.1199 0.035 Uiso 1 1 calc R . . . .
C7 C 0.3207(3) 0.7289(3) 0.1790(3) 0.0408(7) Uani 1 1 d . . . . .
H7A H 0.2668 0.6606 0.1826 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.3058 0.7497 0.1013 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.3000 0.7983 0.2171 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.9895(2) 0.6534(2) 0.1814(2) 0.0290(5) Uani 1 1 d . . . . .
H8 H 1.0819 0.6477 0.2262 0.035 Uiso 1 1 calc R . . . .
C9 C 0.9448(3) 0.5273(3) 0.1379(2) 0.0377(6) Uani 1 1 d . . . . .
H9A H 0.9499 0.4741 0.2003 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.9991 0.4957 0.0982 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.8567 0.5311 0.0873 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.9765(3) 0.7420(3) 0.0869(2) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.8864 0.7545 0.0447 0.054 Uiso 1 1 calc GR . . . .
H10B H 1.0195 0.7094 0.0379 0.054 Uiso 1 1 calc GR . . . .
H10C H 1.0155 0.8190 0.1177 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.9614(2) 0.8577(2) 0.3184(2) 0.0306(5) Uani 1 1 d . . . . .
H11 H 0.9431 0.9079 0.2499 0.037 Uiso 1 1 calc R . . . .
C12 C 0.8836(3) 0.9092(2) 0.3852(2) 0.0352(6) Uani 1 1 d . . . . .
H12A H 0.7931 0.9047 0.3412 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.9076 0.9935 0.4038 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.9002 0.8626 0.4536 0.053 Uiso 1 1 calc GR . . . .
C13 C 1.1045(3) 0.8650(3) 0.3810(2) 0.0358(6) Uani 1 1 d . . . . .
H13A H 1.1256 0.8177 0.4494 0.054 Uiso 1 1 calc GR . . . .
H13B H 1.1288 0.9492 0.3995 0.054 Uiso 1 1 calc GR . . . .
H13C H 1.1506 0.8329 0.3343 0.054 Uiso 1 1 calc GR . . . .


_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 2.3815(5) . ?
Br1 Ni1 2.3903(5) 3_766 ?
Ni1 Br1 2.3903(5) 3_766 ?
Ni1 P1 2.0963(7) . ?
Ni1 C2 1.920(3) . ?
P1 O1 1.6352(17) . ?
P1 C8 1.827(3) . ?
P1 C11 1.829(3) . ?
O1 C1 1.396(3) . ?
C1 C2 1.402(4) . ?
C1 C6 1.387(4) . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(4) . ?
C5 C6 1.391(4) . ?
C5 C7 1.511(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.527(4) . ?
C8 C10 1.527(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.523(4) . ?
C11 C13 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Ni1 Br1 Ni1 92.400(16) . 3_766 ?
Br1 Ni1 Br1 87.600(16) . 3_766 ?
P1 Ni1 Br1 178.82(3) . . ?
P1 Ni1 Br1 92.74(2) . 3_766 ?
C2 Ni1 Br1 174.92(8) . 3_766 ?
C2 Ni1 Br1 97.39(8) . . ?
C2 Ni1 P1 82.28(8) . . ?
O1 P1 Ni1 107.57(7) . . ?
O1 P1 C8 102.54(11) . . ?
O1 P1 C11 102.69(11) . . ?
C8 P1 Ni1 118.33(9) . . ?
C8 P1 C11 107.54(13) . . ?
C11 P1 Ni1 116.14(9) . . ?
C1 O1 P1 109.91(15) . . ?
O1 C1 C2 118.1(2) . . ?
C6 C1 O1 117.2(2) . . ?
C6 C1 C2 124.7(2) . . ?
C1 C2 Ni1 118.92(19) . . ?
C3 C2 Ni1 126.23(19) . . ?
C3 C2 C1 114.8(2) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C7 121.2(2) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C7 120.5(2) . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
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 . . ?
P1 C8 H8 107.4 . . ?
C9 C8 P1 110.34(19) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C10 111.7(2) . . ?
C10 C8 P1 112.36(19) . . ?
C10 C8 H8 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.3 . . ?
C12 C11 P1 109.16(18) . . ?
C12 C11 H11 107.3 . . ?
C12 C11 C13 112.3(2) . . ?
C13 C11 P1 113.12(19) . . ?
C13 C11 H11 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 O1 C1 18.06(17) . . . . ?
Ni1 P1 C8 C9 47.9(2) . . . . ?
Ni1 P1 C8 C10 173.29(16) . . . . ?
Ni1 P1 C11 C12 -51.2(2) . . . . ?
Ni1 P1 C11 C13 74.6(2) . . . . ?
Ni1 C2 C3 C4 -177.4(2) . . . . ?
P1 O1 C1 C2 -11.4(3) . . . . ?
P1 O1 C1 C6 168.32(19) . . . . ?
O1 P1 C8 C9 -70.2(2) . . . . ?
O1 P1 C8 C10 55.2(2) . . . . ?
O1 P1 C11 C12 65.87(19) . . . . ?
O1 P1 C11 C13 -168.29(19) . . . . ?
O1 C1 C2 Ni1 -2.0(3) . . . . ?
O1 C1 C2 C3 178.8(2) . . . . ?
O1 C1 C6 C5 179.3(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C3 C4 C5 C7 179.9(3) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
C6 C1 C2 Ni1 178.3(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C7 C5 C6 C1 -179.1(3) . . . . ?
C8 P1 O1 C1 143.53(17) . . . . ?
C8 P1 C11 C12 173.61(18) . . . . ?
C8 P1 C11 C13 -60.6(2) . . . . ?
C11 P1 O1 C1 -104.96(18) . . . . ?
C11 P1 C8 C9 -178.07(18) . . . . ?
C11 P1 C8 C10 -52.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
