# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_ZVD004
_database_code_depnum_ccdc_archive 'CCDC 2164954'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 D4 P2'
_chemical_formula_sum            'C26 H20 D4 P2'
_chemical_formula_weight         402.42
_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'
D D 0.0000 0.0000 '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                   12.9927(2)
_cell_length_b                   5.42935(8)
_cell_length_c                   16.1917(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.1377(19)
_cell_angle_gamma                90
_cell_volume                     1065.35(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5334
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      70.5160
_cell_measurement_theta_min      2.9290
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.696
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  69.00   0.50    0.20    --   39.58  62.00 -14.00  100
  2  ω    -25.00  11.00   0.50    0.20    --   39.58 -62.00-152.00   72
  3  ω     22.00  58.00   0.50    0.20    --   39.58 -62.00-152.00   72
  4  ω     42.00 111.00   0.50    0.80    --  100.00 -62.00-152.00  138
  5  ω    131.00 157.00   0.50    0.80    --  100.00  62.00 -14.00   52
  6  ω     93.00 125.00   0.50    0.80    --  100.00  62.00 -14.00   64
  7  ω    -96.00 -42.00   0.50    0.20    --  -39.58 -43.00   0.00  108
  8  ω    -18.00  23.00   0.50    0.20    --  -39.58  77.00  60.00   82
  9  ω    -44.00 -18.00   0.50    0.20    --  -39.58 -62.00-152.00   52
 10  ω     -5.00  21.00   0.50    0.20    --  -39.58  32.00 120.00   52
 11  ω    -49.00 -23.00   0.50    0.20    --  -39.58  77.00  60.00   52
 12  ω    -38.00 -12.00   0.50    0.20    --  -39.58  62.00 -14.00   52
 13  ω    -40.00 -15.00   0.50    0.20    --  -39.58  32.00 120.00   50
 14  ω    -83.00 -54.00   0.50    0.20    --  -39.58 -62.00-152.00   58
 15  ω    -23.00  49.00   0.50    0.20    --   39.58 -32.00-150.00  144
 16  ω      2.00  36.00   0.50    0.20    --   39.58 -21.00-150.00   68
 17  ω     75.00 101.00   0.50    0.20    --   39.58  62.00 -14.00   52
 18  ω     36.00  85.00   0.50    0.20    --   39.58  32.00 150.00   98
 19  ω     69.00 100.00   0.50    0.20    --   39.58  32.00 -30.00   62
 20  ω    120.00 148.00   0.50    0.80    --  100.00 133.00-120.00   56
 21  ω     74.00 113.00   0.50    0.80    --  100.00 133.00-120.00   78
 22  ω     83.00 109.00   0.50    0.80    --  100.00  53.00  30.00   52
 23  ω    111.00 156.00   0.50    0.80    --  100.00 133.00 -90.00   90
 24  ω     33.00  69.00   0.50    0.80    --  100.00 -22.00  60.00   72
 25  ω     99.00 138.00   0.50    0.80    --  100.00  15.00 -60.00   78
 26  ω     35.00  99.00   0.50    0.80    --  100.00 -37.00  30.00  128
 27  ω     54.00  95.00   0.50    0.80    --  100.00 -30.00 120.00   82
 28  ω     79.00 148.00   0.50    0.80    --  100.00  61.00 -30.00  138
 29  ω     57.00 100.00   0.50    0.80    --  100.00-111.00-120.00   86
 30  ω    109.00 155.00   0.50    0.80    --  100.00  22.00  90.00   92
 31  ω     87.00 113.00   0.50    0.80    --  100.00 -22.00  60.00   52
 32  ω     74.00 112.00   0.50    0.80    --  100.00 -77.00-150.00   76
 33  ω     36.00  69.00   0.50    0.80    --  100.00 -77.00-150.00   66
 34  ω     44.00  70.00   0.50    0.80    --  100.00-133.00 -30.00   52
 35  ω     90.00 132.00   0.50    0.80    --  100.00  30.00  60.00   84
 36  ω    130.00 155.00   0.50    0.80    --  100.00 111.00-150.00   50
 37  ω     98.00 154.00   0.50    0.80    --  100.00  45.00 -60.00  112
 38  ω    128.00 154.00   0.50    0.80    --  100.00  53.00  30.00   52
 39  ω     94.00 119.00   0.50    0.80    --  100.00  62.00 -14.00   50
 40  ω    -52.00 -24.00   0.50    0.20    --  -39.58 -43.00  60.00   56
 41  ω    -92.00 -66.00   0.50    0.20    --  -39.58 -43.00  60.00   52
 42  ω    -67.00 -38.00   0.50    0.20    --  -39.58 -32.00-120.00   58
 43  ω   -104.00 -73.00   0.50    0.20    --  -39.58 -32.00-120.00   62
 44  ω     20.00  46.00   0.50    0.20    --   39.58 -77.00  30.00   52
 45  ω     38.00  76.00   0.50    0.20    --   39.58  54.00  90.00   76
 46  ω     23.00  48.00   0.50    0.20    --   39.58  54.00  60.00   50
 47  ω    -20.00   6.00   0.50    0.20    --   39.58 -77.00  30.00   52
 48  ω     53.00  80.00   0.50    0.20    --   39.58  54.00  60.00   54
 49  ω     47.00  85.00   0.50    0.20    --   39.58  32.00 -60.00   76
 50  ω     90.00 116.00   0.50    0.80    --  100.00 -45.00 -90.00   52
 51  ω     79.00 104.00   0.50    0.80    --  100.00  61.00 120.00   50
 52  ω     45.00 116.00   0.50    0.80    --  100.00 -45.00-150.00  142
 53  ω     77.00 103.00   0.50    0.80    --  100.00  69.00  90.00   52
 54  ω     79.00 127.00   0.50    0.80    --  100.00  61.00   0.00   96
 55  ω    128.00 154.00   0.50    0.80    --  100.00  45.00  60.00   52
 56  ω     44.00  88.00   0.50    0.80    --  100.00 -22.00-180.00   88
 57  ω    114.00 147.00   0.50    0.80    --  100.00  93.00   0.00   66
 58  ω    117.00 143.00   0.50    0.80    --  100.00  69.00  60.00   52
 59  ω     77.00 102.00   0.50    0.80    --  100.00  69.00  60.00   50
 60  ω     98.00 123.00   0.50    0.80    --  100.00  37.00 -60.00   50
 61  ω     85.00 111.00   0.50    0.80    --  100.00  45.00  60.00   52
 62  ω     85.00 111.00   0.50    0.80    --  100.00  53.00-120.00   52
 63  ω     80.00 105.00   0.50    0.80    --  100.00  61.00  90.00   50
 64  ω     96.00 118.50   0.50    0.80    --  100.00  22.00 -60.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0999761000
_diffrn_orient_matrix_UB_12      0.0235609000
_diffrn_orient_matrix_UB_13      -0.0292874000
_diffrn_orient_matrix_UB_21      0.0599953000
_diffrn_orient_matrix_UB_22      -0.2043160000
_diffrn_orient_matrix_UB_23      0.0657497000
_diffrn_orient_matrix_UB_31      -0.0506466000
_diffrn_orient_matrix_UB_32      -0.1956715000
_diffrn_orient_matrix_UB_33      -0.0722218000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1903
_reflns_number_total             2057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.103
_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)+(0.0438P)²+0.3272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
P1 P 0.40526(3) 0.28609(6) 0.56673(2) 0.01912(13) Uani 1 1 d . . . . .
C1 C 0.44568(10) 0.5330(3) 0.50580(8) 0.0200(3) Uani 1 1 d . . . . .
D1A D 0.4517(13) 0.692(3) 0.5350(10) 0.016(4) Uiso 1 1 d . . . . .
D1B D 0.3848(13) 0.545(3) 0.4473(10) 0.018(4) Uiso 1 1 d . . . . .
C11 C 0.28571(11) 0.4221(3) 0.58456(9) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.23138(12) 0.6341(3) 0.54304(10) 0.0309(3) Uani 1 1 d . . . . .
H12 H 0.2595(17) 0.728(4) 0.5033(14) 0.041(5) Uiso 1 1 d . . . . .
C13 C 0.13743(14) 0.7173(4) 0.55739(13) 0.0402(4) Uani 1 1 d . . . . .
H13 H 0.1019(19) 0.864(4) 0.5266(15) 0.051(6) Uiso 1 1 d . . . . .
C14 C 0.09811(13) 0.5915(4) 0.61364(12) 0.0437(5) Uani 1 1 d . . . . .
H14 H 0.0358(18) 0.651(4) 0.6224(14) 0.047(6) Uiso 1 1 d . . . . .
C15 C 0.15186(15) 0.3822(4) 0.65539(13) 0.0478(5) Uani 1 1 d . . . . .
H15 H 0.128(2) 0.293(5) 0.6951(18) 0.075(8) Uiso 1 1 d . . . . .
C16 C 0.24424(15) 0.2959(3) 0.64079(12) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.2793(17) 0.152(4) 0.6685(13) 0.040(5) Uiso 1 1 d . . . . .
C21 C 0.51264(11) 0.3252(3) 0.67702(8) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.51581(11) 0.5272(3) 0.73107(9) 0.0237(3) Uani 1 1 d . . . . .
H22 H 0.4605(15) 0.650(3) 0.7106(11) 0.028(4) Uiso 1 1 d . . . . .
C23 C 0.59820(12) 0.5481(3) 0.81427(9) 0.0280(3) Uani 1 1 d . . . . .
H23 H 0.5991(15) 0.687(3) 0.8518(12) 0.029(4) Uiso 1 1 d . . . . .
C24 C 0.67917(12) 0.3685(3) 0.84370(9) 0.0294(3) Uani 1 1 d . . . . .
H24 H 0.7346(16) 0.384(4) 0.8995(13) 0.039(5) Uiso 1 1 d . . . . .
C25 C 0.67858(13) 0.1703(3) 0.78987(10) 0.0325(4) Uani 1 1 d . . . . .
H25 H 0.7367(17) 0.047(4) 0.8085(13) 0.044(5) Uiso 1 1 d . . . . .
C26 C 0.59487(12) 0.1472(3) 0.70696(10) 0.0265(3) Uani 1 1 d . . . . .
H26 H 0.5929(15) 0.010(4) 0.6700(12) 0.036(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8493(14) . ?
P1 C11 1.8341(14) . ?
P1 C21 1.8394(13) . ?
C1 C1 1.532(2) 3_666 ?
C1 D1A 0.972(17) . ?
C1 D1B 0.993(15) . ?
C11 C12 1.390(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.99(2) . ?
C12 C13 1.397(2) . ?
C13 H13 0.96(2) . ?
C13 C14 1.376(3) . ?
C14 H14 0.93(2) . ?
C14 C15 1.377(3) . ?
C15 H15 0.94(3) . ?
C15 C16 1.386(3) . ?
C16 H16 0.94(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.392(2) . ?
C22 H22 0.949(19) . ?
C22 C23 1.3905(19) . ?
C23 H23 0.967(19) . ?
C23 C24 1.387(2) . ?
C24 H24 0.93(2) . ?
C24 C25 1.383(2) . ?
C25 H25 0.97(2) . ?
C25 C26 1.396(2) . ?
C26 H26 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 C1 102.22(6) . . ?
C11 P1 C21 100.93(6) . . ?
C21 P1 C1 99.93(6) . . ?
P1 C1 D1A 111.9(9) . . ?
P1 C1 D1B 105.9(9) . . ?
C1 C1 P1 110.33(12) 3_666 . ?
C1 C1 D1A 110.5(9) 3_666 . ?
C1 C1 D1B 110.5(9) 3_666 . ?
D1A C1 D1B 107.6(13) . . ?
C12 C11 P1 124.63(11) . . ?
C12 C11 C16 118.31(14) . . ?
C16 C11 P1 116.99(12) . . ?
C11 C12 H12 119.9(12) . . ?
C11 C12 C13 120.60(16) . . ?
C13 C12 H12 119.5(12) . . ?
C12 C13 H13 117.8(14) . . ?
C14 C13 C12 120.31(18) . . ?
C14 C13 H13 121.9(14) . . ?
C13 C14 H14 118.8(14) . . ?
C13 C14 C15 119.42(16) . . ?
C15 C14 H14 121.8(14) . . ?
C14 C15 H15 121.4(17) . . ?
C14 C15 C16 120.83(17) . . ?
C16 C15 H15 117.7(17) . . ?
C11 C16 H16 119.3(13) . . ?
C15 C16 C11 120.53(18) . . ?
C15 C16 H16 120.2(13) . . ?
C22 C21 P1 122.72(10) . . ?
C26 C21 P1 118.45(11) . . ?
C26 C21 C22 118.83(13) . . ?
C21 C22 H22 119.1(11) . . ?
C23 C22 C21 120.69(13) . . ?
C23 C22 H22 120.2(11) . . ?
C22 C23 H23 120.2(11) . . ?
C24 C23 C22 119.95(14) . . ?
C24 C23 H23 119.9(11) . . ?
C23 C24 H24 119.7(13) . . ?
C25 C24 C23 119.96(13) . . ?
C25 C24 H24 120.4(13) . . ?
C24 C25 H25 120.8(12) . . ?
C24 C25 C26 120.07(15) . . ?
C26 C25 H25 119.1(12) . . ?
C21 C26 C25 120.47(14) . . ?
C21 C26 H26 118.8(11) . . ?
C25 C26 H26 120.8(11) . . ?

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
P1 C11 C12 C13 176.76(12) . . . . ?
P1 C11 C16 C15 -177.86(14) . . . . ?
P1 C21 C22 C23 179.55(11) . . . . ?
P1 C21 C26 C25 179.44(12) . . . . ?
C1 P1 C11 C12 12.18(14) . . . . ?
C1 P1 C11 C16 -170.85(12) . . . . ?
C1 P1 C21 C22 70.38(12) . . . . ?
C1 P1 C21 C26 -108.65(12) . . . . ?
C11 P1 C1 C1 173.07(12) . . . 3_666 ?
C11 P1 C21 C22 -34.26(13) . . . . ?
C11 P1 C21 C26 146.71(12) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C11 C16 C15 -0.7(2) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
C21 P1 C1 C1 69.48(13) . . . 3_666 ?
C21 P1 C11 C12 114.97(13) . . . . ?
C21 P1 C11 C16 -68.05(13) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C21 C26 C25 0.4(2) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 C26 -1.8(2) . . . . ?
C24 C25 C26 C21 1.2(2) . . . . ?
C26 C21 C22 C23 -1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.815
####################################################################### 
# 
# 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_ZVD009
_database_code_depnum_ccdc_archive 'CCDC 2164955'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_ZVD009              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.36 Report
RESPONSE: All highest peaks of residual electron density are located near
 bromine atoms.
;
# end Validation Reply Form
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Br2 Ni P2'
_chemical_formula_sum            'C26 H24 Br2 Ni P2'
_chemical_formula_weight         616.92
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H24 Br2 Ni P2'
_chemical_oxdiff_usercomment     ZVD009
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.7357(2)
_cell_length_b                   8.18130(10)
_cell_length_c                   31.1513(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.3775(12)
_cell_angle_gamma                90
_cell_volume                     3705.32(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    44215
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.8590
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale bronze'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0460
-1 0 1 0.0478
-1 0 0 0.0551
1 0 2 0.0530
0 0 1 0.0469
0 0 -1 0.0409
-1 0 2 0.0429
1 0 -2 0.0429
-1 -2 1 0.4351
1 2 -1 0.3797
1 -2 2 0.4210
-1 2 -2 0.3776

_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.086
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9988 0.0002 -0.9970 -0.0005 -0.0500 -0.0062
-0.9988 -0.0002 0.9970 0.0005 0.0500 0.0062
-0.9989 -0.0002 -0.0014 -0.0201 0.0443 -0.0023
0.9990 0.0003 1.9983 0.0614 -0.0330 0.0194
0.0001 0.0000 0.9984 0.0206 0.0057 0.0085
-0.0001 -0.0000 -0.9984 -0.0206 -0.0057 -0.0085
-0.9988 -0.0001 1.9955 0.0212 0.0556 0.0147
0.9988 0.0001 -1.9955 -0.0212 -0.0556 -0.0147
-0.9981 -1.9981 0.9951 -0.0609 0.0307 0.1671
0.9981 1.9981 -0.9951 0.0609 -0.0307 -0.1671
0.9998 -1.9976 1.9963 0.0000 -0.0523 0.1803
-0.9998 1.9976 -1.9963 -0.0000 0.0523 -0.1803

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            72208
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.499
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  12.00   0.40   20.00    --  -17.70 -94.00 139.00  115
  2  ω    -47.00  13.00   0.40   20.00    --  -17.70  94.00-109.00  150
  3  ω    -34.00  48.00   0.40   20.00    --   18.02 -94.00 139.00  205
  4  ω    -90.00  -8.00   0.40   20.00    --  -17.70 -38.00 120.00  205
  5  ω    -39.00  55.00   0.40   20.00    --  -17.70  77.00-180.00  235
  6  ω    -90.00  -4.00   0.40   20.00    --  -17.70 -57.00 -90.00  215
  7  ω    -32.00  54.00   0.40   20.00    --  -17.70  57.00-120.00  215
  8  ω    -55.00   5.00   0.40   20.00    --   18.02 -19.00-180.00  150
  9  ω    -23.00  49.00   0.40   20.00    --   18.02 -99.00-150.00  180
 10  ω    -55.00   5.00   0.40   20.00    --   18.02 -19.00   0.00  150
 11  ω      4.00  90.00   0.40   20.00    --   18.02  57.00 -60.00  215
 12  ω     42.00  90.00   0.40   20.00    --   18.02 178.00 120.00  120
 13  ω    -90.00 -16.00   0.40   20.00    --  -17.70 -57.00  30.00  185
 14  ω    -90.00  -8.00   0.40   20.00    --  -17.70 -38.00  60.00  205
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200983000
_diffrn_orient_matrix_UB_12      0.0307093000
_diffrn_orient_matrix_UB_13      0.0206682000
_diffrn_orient_matrix_UB_21      -0.0443832000
_diffrn_orient_matrix_UB_22      0.0096134000
_diffrn_orient_matrix_UB_23      0.0056656000
_diffrn_orient_matrix_UB_31      0.0023512000
_diffrn_orient_matrix_UB_32      -0.0805346000
_diffrn_orient_matrix_UB_33      0.0085586000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                13520
_reflns_number_total             14530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 5915 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         14530
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.047
_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)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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 0.52007(2) 0.86355(4) 0.88057(2) 0.01683(7) Uani 1 1 d . . . . .
Br2 Br 0.50194(2) 0.91853(4) 0.76834(2) 0.01412(6) Uani 1 1 d . . . . .
Ni1 Ni 0.51341(3) 0.70276(5) 0.81839(2) 0.00949(7) Uani 1 1 d . . . . .
P1 P 0.50622(5) 0.48383(10) 0.85650(3) 0.01040(13) Uani 1 1 d . . . . .
P2 P 0.51704(5) 0.54443(10) 0.76391(2) 0.00939(13) Uani 1 1 d . . . . .
C1 C 0.4913(2) 0.3048(4) 0.81994(10) 0.0132(5) Uani 1 1 d . . . . .
H1A H 0.425(3) 0.299(6) 0.8104(15) 0.016 Uiso 1 1 d . U . . .
H1B H 0.512(3) 0.203(7) 0.8341(15) 0.016 Uiso 1 1 d . U . . .
C2 C 0.5480(2) 0.3382(4) 0.78427(10) 0.0123(5) Uani 1 1 d . . . . .
H2A H 0.612(3) 0.345(6) 0.7958(15) 0.015 Uiso 1 1 d . U . . .
H2B H 0.546(3) 0.268(6) 0.7609(15) 0.015 Uiso 1 1 d . U . . .
C3 C 0.4146(2) 0.4631(4) 0.88875(10) 0.0134(5) Uani 1 1 d . . . . .
C4 C 0.3275(2) 0.4108(5) 0.86877(12) 0.0214(7) Uani 1 1 d . . . . .
H4 H 0.319(3) 0.384(7) 0.8388(17) 0.026 Uiso 1 1 d . U . . .
C5 C 0.2586(3) 0.3842(5) 0.89366(14) 0.0261(8) Uani 1 1 d . . . . .
H5 H 0.200(4) 0.358(8) 0.8810(18) 0.031 Uiso 1 1 d . U . . .
C6 C 0.2755(3) 0.4102(5) 0.93831(14) 0.0244(7) Uani 1 1 d . . . . .
H6 H 0.233(4) 0.395(7) 0.9547(17) 0.029 Uiso 1 1 d . U . . .
C7 C 0.3610(3) 0.4668(5) 0.95800(13) 0.0234(7) Uani 1 1 d . . . . .
H7 H 0.370(4) 0.478(7) 0.9878(18) 0.028 Uiso 1 1 d . U . . .
C8 C 0.4302(2) 0.4946(5) 0.93333(11) 0.0189(6) Uani 1 1 d . . . . .
H8 H 0.493(3) 0.533(7) 0.9505(16) 0.023 Uiso 1 1 d . U . . .
C9 C 0.6131(2) 0.4350(4) 0.89217(10) 0.0120(5) Uani 1 1 d . . . . .
C10 C 0.6179(2) 0.2982(4) 0.91973(11) 0.0160(6) Uani 1 1 d . . . . .
H10 H 0.565(3) 0.232(6) 0.9224(15) 0.019 Uiso 1 1 d . U . . .
C11 C 0.7025(2) 0.2538(4) 0.94419(11) 0.0184(6) Uani 1 1 d . . . . .
H11 H 0.702(3) 0.173(7) 0.9644(16) 0.022 Uiso 1 1 d . U . . .
C12 C 0.7818(2) 0.3407(4) 0.94066(11) 0.0172(6) Uani 1 1 d . . . . .
H12 H 0.836(3) 0.308(7) 0.9562(16) 0.021 Uiso 1 1 d . U . . .
C13 C 0.7770(2) 0.4744(4) 0.91280(11) 0.0152(6) Uani 1 1 d . . . . .
H13 H 0.830(3) 0.524(6) 0.9107(16) 0.018 Uiso 1 1 d . U . . .
C14 C 0.6926(2) 0.5231(4) 0.88899(10) 0.0134(5) Uani 1 1 d . . . . .
H14 H 0.689(3) 0.612(6) 0.8698(15) 0.016 Uiso 1 1 d . U . . .
C15 C 0.4028(2) 0.5176(4) 0.73320(10) 0.0128(5) Uani 1 1 d . . . . .
C16 C 0.3867(2) 0.4045(5) 0.69904(11) 0.0179(6) Uani 1 1 d . . . . .
H16 H 0.443(3) 0.344(7) 0.6902(16) 0.022 Uiso 1 1 d . U . . .
C17 C 0.2966(3) 0.3746(5) 0.67855(11) 0.0222(7) Uani 1 1 d . . . . .
H17 H 0.292(4) 0.289(7) 0.6558(17) 0.027 Uiso 1 1 d . U . . .
C18 C 0.2235(2) 0.4564(5) 0.69168(12) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.164(3) 0.432(7) 0.6760(17) 0.027 Uiso 1 1 d . U . . .
C19 C 0.2391(2) 0.5671(5) 0.72573(13) 0.0216(7) Uani 1 1 d . . . . .
H19 H 0.188(4) 0.612(7) 0.7305(17) 0.026 Uiso 1 1 d . U . . .
C20 C 0.3287(2) 0.5990(4) 0.74631(11) 0.0164(6) Uani 1 1 d . . . . .
H20 H 0.341(3) 0.670(6) 0.7689(16) 0.020 Uiso 1 1 d . U . . .
C21 C 0.5955(2) 0.5892(4) 0.72659(10) 0.0113(5) Uani 1 1 d . . . . .
C22 C 0.6890(2) 0.5518(4) 0.73878(11) 0.0148(5) Uani 1 1 d . . . . .
H22 H 0.711(3) 0.493(7) 0.7632(15) 0.018 Uiso 1 1 d . U . . .
C23 C 0.7509(2) 0.5882(5) 0.71077(12) 0.0180(6) Uani 1 1 d . . . . .
H23 H 0.815(3) 0.561(7) 0.7176(16) 0.022 Uiso 1 1 d . U . . .
C24 C 0.7202(2) 0.6641(5) 0.67105(11) 0.0178(6) Uani 1 1 d . . . . .
H24 H 0.760(3) 0.685(7) 0.6501(16) 0.021 Uiso 1 1 d . U . . .
C25 C 0.6273(2) 0.7022(5) 0.65896(10) 0.0166(6) Uani 1 1 d . . . . .
H25 H 0.605(3) 0.747(7) 0.6340(16) 0.020 Uiso 1 1 d . U . . .
C26 C 0.5652(2) 0.6651(4) 0.68666(10) 0.0133(5) Uani 1 1 d . . . . .
H26 H 0.499(3) 0.683(6) 0.6791(14) 0.016 Uiso 1 1 d . U . . .
Br3 Br 0.45696(2) 0.70830(4) 0.54932(2) 0.01433(6) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.51863(7) 0.500000 0.01041(10) Uani 1 2 d S T P . .
P3 P 0.43666(6) 0.32783(10) 0.53222(3) 0.01256(14) Uani 1 1 d . . . . .
C27 C 0.4501(3) 0.1351(4) 0.50390(11) 0.0175(6) Uani 1 1 d . . . . .
H27A H 0.410(3) 0.134(7) 0.4774(16) 0.021 Uiso 1 1 d . U . . .
H27B H 0.431(3) 0.046(7) 0.5218(16) 0.021 Uiso 1 1 d . U . . .
C28 C 0.3151(2) 0.3564(4) 0.53203(10) 0.0158(6) Uani 1 1 d . . . . .
C29 C 0.2514(3) 0.3167(5) 0.49501(11) 0.0204(7) Uani 1 1 d . . . . .
H29 H 0.269(3) 0.275(7) 0.4695(17) 0.024 Uiso 1 1 d . U . . .
C30 C 0.1580(3) 0.3462(6) 0.49433(13) 0.0266(8) Uani 1 1 d . . . . .
H30 H 0.113(4) 0.319(8) 0.4693(18) 0.032 Uiso 1 1 d . U . . .
C31 C 0.1284(3) 0.4141(6) 0.53023(13) 0.0273(8) Uani 1 1 d . . . . .
H31 H 0.070(4) 0.425(8) 0.5306(18) 0.033 Uiso 1 1 d . U . . .
C32 C 0.1911(3) 0.4559(6) 0.56683(13) 0.0261(8) Uani 1 1 d . . . . .
H32 H 0.170(4) 0.499(8) 0.5894(18) 0.031 Uiso 1 1 d . U . . .
C33 C 0.2844(2) 0.4280(6) 0.56762(11) 0.0208(6) Uani 1 1 d . . . . .
H33 H 0.327(4) 0.458(7) 0.5927(17) 0.025 Uiso 1 1 d . U . . .
C34 C 0.4891(2) 0.2732(4) 0.58738(10) 0.0139(5) Uani 1 1 d . . . . .
C35 C 0.4499(3) 0.1463(5) 0.60812(11) 0.0192(6) Uani 1 1 d . . . . .
H35 H 0.389(3) 0.101(7) 0.5975(16) 0.023 Uiso 1 1 d . U . . .
C36 C 0.4949(3) 0.0853(5) 0.64762(12) 0.0218(7) Uani 1 1 d . . . . .
H36 H 0.469(3) -0.012(7) 0.6616(17) 0.026 Uiso 1 1 d . U . . .
C37 C 0.5792(3) 0.1508(5) 0.66624(11) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.606(4) 0.111(7) 0.6909(18) 0.027 Uiso 1 1 d . U . . .
C38 C 0.6177(3) 0.2782(5) 0.64612(12) 0.0207(7) Uani 1 1 d . . . . .
H38 H 0.674(3) 0.324(7) 0.6564(17) 0.025 Uiso 1 1 d . U . . .
C39 C 0.5727(2) 0.3405(4) 0.60652(11) 0.0175(6) Uani 1 1 d . . . . .
H39 H 0.599(3) 0.414(7) 0.5897(16) 0.021 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3305(5) . ?
Br2 Ni1 2.3428(5) . ?
Ni1 P1 2.1611(9) . ?
Ni1 P2 2.1425(9) . ?
P1 C1 1.847(3) . ?
P1 C3 1.817(3) . ?
P1 C9 1.817(3) . ?
P2 C2 1.834(3) . ?
P2 C15 1.809(3) . ?
P2 C21 1.806(3) . ?
C1 H1A 0.97(5) . ?
C1 H1B 0.97(5) . ?
C1 C2 1.520(5) . ?
C2 H2A 0.95(4) . ?
C2 H2B 0.92(5) . ?
C3 C4 1.399(5) . ?
C3 C8 1.394(5) . ?
C4 H4 0.95(5) . ?
C4 C5 1.392(5) . ?
C5 H5 0.92(6) . ?
C5 C6 1.389(6) . ?
C6 H6 0.88(5) . ?
C6 C7 1.387(6) . ?
C7 H7 0.92(5) . ?
C7 C8 1.392(5) . ?
C8 H8 1.04(5) . ?
C9 C10 1.406(5) . ?
C9 C14 1.394(4) . ?
C10 H10 0.97(5) . ?
C10 C11 1.399(5) . ?
C11 H11 0.91(5) . ?
C11 C12 1.388(5) . ?
C12 H12 0.91(5) . ?
C12 C13 1.391(5) . ?
C13 H13 0.89(5) . ?
C13 C14 1.397(4) . ?
C14 H14 0.94(5) . ?
C15 C16 1.401(5) . ?
C15 C20 1.395(5) . ?
C16 H16 1.04(5) . ?
C16 C17 1.397(5) . ?
C17 H17 0.99(6) . ?
C17 C18 1.385(6) . ?
C18 H18 0.95(5) . ?
C18 C19 1.385(6) . ?
C19 H19 0.88(6) . ?
C19 C20 1.395(5) . ?
C20 H20 0.91(5) . ?
C21 C22 1.401(4) . ?
C21 C26 1.397(4) . ?
C22 H22 0.91(5) . ?
C22 C23 1.394(5) . ?
C23 H23 0.96(5) . ?
C23 C24 1.393(5) . ?
C24 H24 0.97(5) . ?
C24 C25 1.394(5) . ?
C25 H25 0.87(5) . ?
C25 C26 1.390(5) . ?
C26 H26 0.97(4) . ?
Br3 Ni2 2.3427(5) . ?
Ni2 P3 2.1495(9) 2_656 ?
Ni2 P3 2.1495(9) . ?
P3 C27 1.833(4) . ?
P3 C28 1.805(4) . ?
P3 C34 1.821(3) . ?
C27 C27 1.530(8) 2_656 ?
C27 H27A 0.94(5) . ?
C27 H27B 0.99(5) . ?
C28 C29 1.402(5) . ?
C28 C33 1.393(5) . ?
C29 H29 0.94(5) . ?
C29 C30 1.394(6) . ?
C30 H30 0.96(6) . ?
C30 C31 1.381(6) . ?
C31 H31 0.86(5) . ?
C31 C32 1.388(6) . ?
C32 H32 0.89(6) . ?
C32 C33 1.390(5) . ?
C33 H33 0.95(5) . ?
C34 C35 1.397(5) . ?
C34 C39 1.391(5) . ?
C35 H35 0.98(5) . ?
C35 C36 1.392(5) . ?
C36 H36 1.01(6) . ?
C36 C37 1.390(6) . ?
C37 H37 0.87(6) . ?
C37 C38 1.384(6) . ?
C38 H38 0.92(5) . ?
C38 C39 1.398(5) . ?
C39 H39 0.93(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 96.69(2) . . ?
P1 Ni1 Br1 90.59(3) . . ?
P1 Ni1 Br2 170.19(3) . . ?
P2 Ni1 Br1 175.28(3) . . ?
P2 Ni1 Br2 86.38(3) . . ?
P2 Ni1 P1 86.78(3) . . ?
C1 P1 Ni1 109.28(11) . . ?
C3 P1 Ni1 119.23(11) . . ?
C3 P1 C1 104.03(15) . . ?
C3 P1 C9 106.80(14) . . ?
C9 P1 Ni1 113.76(11) . . ?
C9 P1 C1 101.96(15) . . ?
C2 P2 Ni1 108.62(10) . . ?
C15 P2 Ni1 110.55(11) . . ?
C15 P2 C2 103.21(15) . . ?
C21 P2 Ni1 119.24(11) . . ?
C21 P2 C2 105.10(15) . . ?
C21 P2 C15 108.81(14) . . ?
P1 C1 H1A 104(3) . . ?
P1 C1 H1B 114(3) . . ?
H1A C1 H1B 109(4) . . ?
C2 C1 P1 106.5(2) . . ?
C2 C1 H1A 115(3) . . ?
C2 C1 H1B 109(3) . . ?
P2 C2 H2A 104(3) . . ?
P2 C2 H2B 109(3) . . ?
C1 C2 P2 106.4(2) . . ?
C1 C2 H2A 111(3) . . ?
C1 C2 H2B 121(3) . . ?
H2A C2 H2B 104(4) . . ?
C4 C3 P1 119.5(3) . . ?
C8 C3 P1 121.1(3) . . ?
C8 C3 C4 119.3(3) . . ?
C3 C4 H4 119(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 121(3) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 118(3) . . ?
C5 C6 H6 122(4) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 118(4) . . ?
C6 C7 H7 117(3) . . ?
C6 C7 C8 120.3(4) . . ?
C8 C7 H7 123(3) . . ?
C3 C8 H8 124(3) . . ?
C7 C8 C3 120.2(3) . . ?
C7 C8 H8 116(3) . . ?
C10 C9 P1 120.1(2) . . ?
C14 C9 P1 119.9(2) . . ?
C14 C9 C10 119.7(3) . . ?
C9 C10 H10 122(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 118(3) . . ?
C10 C11 H11 118(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 121(3) . . ?
C11 C12 H12 119(3) . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 121(3) . . ?
C12 C13 H13 116(3) . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 123(3) . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 H14 119(3) . . ?
C13 C14 H14 121(3) . . ?
C16 C15 P2 120.6(2) . . ?
C20 C15 P2 119.5(2) . . ?
C20 C15 C16 119.6(3) . . ?
C15 C16 H16 118(3) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 122(3) . . ?
C16 C17 H17 113(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 126(3) . . ?
C17 C18 H18 116(3) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 124(3) . . ?
C18 C19 H19 111(4) . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 129(4) . . ?
C15 C20 H20 118(3) . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 122(3) . . ?
C22 C21 P2 119.0(2) . . ?
C26 C21 P2 121.2(2) . . ?
C26 C21 C22 119.7(3) . . ?
C21 C22 H22 123(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 117(3) . . ?
C22 C23 H23 122(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 118(3) . . ?
C23 C24 H24 122(3) . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 118(3) . . ?
C24 C25 H25 123(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 117(3) . . ?
C21 C26 H26 116(3) . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 123(3) . . ?
Br3 Ni2 Br3 97.04(3) 2_656 . ?
P3 Ni2 Br3 89.44(2) . . ?
P3 Ni2 Br3 89.45(2) 2_656 2_656 ?
P3 Ni2 Br3 166.36(2) . 2_656 ?
P3 Ni2 Br3 166.36(2) 2_656 . ?
P3 Ni2 P3 86.86(5) 2_656 . ?
C27 P3 Ni2 108.11(12) . . ?
C28 P3 Ni2 114.23(12) . . ?
C28 P3 C27 107.13(17) . . ?
C28 P3 C34 107.65(15) . . ?
C34 P3 Ni2 117.97(11) . . ?
C34 P3 C27 100.38(15) . . ?
P3 C27 H27A 109(3) . . ?
P3 C27 H27B 107(3) . . ?
C27 C27 P3 104.98(18) 2_656 . ?
C27 C27 H27A 110(3) 2_656 . ?
C27 C27 H27B 117(3) 2_656 . ?
H27A C27 H27B 107(4) . . ?
C29 C28 P3 120.3(3) . . ?
C33 C28 P3 120.2(2) . . ?
C33 C28 C29 119.4(3) . . ?
C28 C29 H29 123(3) . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 117(3) . . ?
C29 C30 H30 121(3) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 119(3) . . ?
C30 C31 H31 120(4) . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 120(4) . . ?
C31 C32 H32 118(3) . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 122(3) . . ?
C28 C33 H33 120(3) . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119(3) . . ?
C35 C34 P3 118.3(2) . . ?
C39 C34 P3 121.1(2) . . ?
C39 C34 C35 120.0(3) . . ?
C34 C35 H35 123(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 116(3) . . ?
C35 C36 H36 120(3) . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120(3) . . ?
C36 C37 H37 118(4) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 122(4) . . ?
C37 C38 H38 124(3) . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 115(3) . . ?
C34 C39 C38 119.5(3) . . ?
C34 C39 H39 116(3) . . ?
C38 C39 H39 124(3) . . ?

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 C1 C2 36.6(2) . . . . ?
Ni1 P1 C3 C4 81.8(3) . . . . ?
Ni1 P1 C3 C8 -99.8(3) . . . . ?
Ni1 P1 C9 C10 178.4(2) . . . . ?
Ni1 P1 C9 C14 -8.2(3) . . . . ?
Ni1 P2 C2 C1 44.5(2) . . . . ?
Ni1 P2 C15 C16 -172.7(2) . . . . ?
Ni1 P2 C15 C20 1.2(3) . . . . ?
Ni1 P2 C21 C22 77.2(3) . . . . ?
Ni1 P2 C21 C26 -100.7(3) . . . . ?
P1 C1 C2 P2 -49.3(2) . . . . ?
P1 C3 C4 C5 175.8(3) . . . . ?
P1 C3 C8 C7 -175.4(3) . . . . ?
P1 C9 C10 C11 174.4(3) . . . . ?
P1 C9 C14 C13 -172.8(3) . . . . ?
P2 C15 C16 C17 173.9(3) . . . . ?
P2 C15 C20 C19 -173.5(3) . . . . ?
P2 C21 C22 C23 -178.8(3) . . . . ?
P2 C21 C26 C25 178.3(3) . . . . ?
C1 P1 C3 C4 -40.2(3) . . . . ?
C1 P1 C3 C8 138.2(3) . . . . ?
C1 P1 C9 C10 -64.1(3) . . . . ?
C1 P1 C9 C14 109.3(3) . . . . ?
C2 P2 C15 C16 -56.7(3) . . . . ?
C2 P2 C15 C20 117.2(3) . . . . ?
C2 P2 C21 C22 -44.8(3) . . . . ?
C2 P2 C21 C26 137.3(3) . . . . ?
C3 P1 C1 C2 165.0(2) . . . . ?
C3 P1 C9 C10 44.8(3) . . . . ?
C3 P1 C9 C14 -141.9(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C3 C8 C7 3.0(6) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C5 C6 C7 C8 -1.2(6) . . . . ?
C6 C7 C8 C3 -1.1(6) . . . . ?
C8 C3 C4 C5 -2.7(6) . . . . ?
C9 P1 C1 C2 -84.1(2) . . . . ?
C9 P1 C3 C4 -147.6(3) . . . . ?
C9 P1 C3 C8 30.8(3) . . . . ?
C9 C10 C11 C12 -1.7(6) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -1.7(5) . . . . ?
C14 C9 C10 C11 1.1(5) . . . . ?
C15 P2 C2 C1 -72.9(2) . . . . ?
C15 P2 C21 C22 -154.8(3) . . . . ?
C15 P2 C21 C26 27.4(3) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 1.3(6) . . . . ?
C18 C19 C20 C15 -1.1(6) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C21 P2 C2 C1 173.1(2) . . . . ?
C21 P2 C15 C16 54.6(3) . . . . ?
C21 P2 C15 C20 -131.5(3) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C21 C26 C25 0.5(5) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C26 C21 C22 C23 -0.9(5) . . . . ?
Ni2 P3 C27 C27 44.4(3) . . . 2_656 ?
Ni2 P3 C28 C29 79.8(3) . . . . ?
Ni2 P3 C28 C33 -96.0(3) . . . . ?
Ni2 P3 C34 C35 -178.3(2) . . . . ?
Ni2 P3 C34 C39 -6.5(3) . . . . ?
P3 C28 C29 C30 -177.0(3) . . . . ?
P3 C28 C33 C32 177.5(3) . . . . ?
P3 C34 C35 C36 170.9(3) . . . . ?
P3 C34 C39 C38 -170.4(3) . . . . ?
C27 P3 C28 C29 -39.9(3) . . . . ?
C27 P3 C28 C33 144.3(3) . . . . ?
C27 P3 C34 C35 -61.2(3) . . . . ?
C27 P3 C34 C39 110.6(3) . . . . ?
C28 P3 C27 C27 167.9(3) . . . 2_656 ?
C28 P3 C34 C35 50.7(3) . . . . ?
C28 P3 C34 C39 -137.5(3) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C28 C33 C32 1.7(6) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 C28 -0.8(7) . . . . ?
C33 C28 C29 C30 -1.1(6) . . . . ?
C34 P3 C27 C27 -79.8(3) . . . 2_656 ?
C34 P3 C28 C29 -147.1(3) . . . . ?
C34 P3 C28 C33 37.1(4) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C35 C34 C39 C38 1.3(5) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C37 C38 C39 C34 -0.3(5) . . . . ?
C39 C34 C35 C36 -1.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.219
####################################################################### 
# 
# 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_ZVD014
_database_code_depnum_ccdc_archive 'CCDC 2164959'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_ZVD014              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    
RESPONSE: All tested crystals were multidomain. The best model for
 the studied crystal was obtained basing on three major domains. Since the
 structure has Br and Ni atoms, omitting minor domains results in somewhat
 poor data and many alerts. However, the use of more domains provided even
 poorer models.
;
_vrf_PLAT034_ZVD014              
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !  
RESPONSE: The structure was processed as a three-domain crystal. The Flack
 parameter is unreliable. The absolute structure parameter Flack (x)
 (classical fit) is 0.48(4) and cannot be further improved by domain
 inversion. Two likely reasons for the high Flack parameter are influence
 of minor domains or additional racemic twinning.
 However, Hooft (y) is 0.056(3) for this model, which is good enough.
;
_vrf_PLAT094_ZVD014              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.90 Report
RESPONSE: A multidomain crystal was used. The best model for
 the studied crystal was obtained basing on three major domains.
 The problem is the result of omitting minor domains. However, the use of
 more domains provided even poorer models.
;
_vrf_PLAT918_ZVD014              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .         23 Check 
RESPONSE: The structure was processed as a three-domain crystal,
 which resulted in many reflections with I(obs) much smaller I(calc).
 Removing these reflections provided a worse model.
;
_vrf_PLAT939_ZVD014              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      31.86 Check 
RESPONSE: This is due to the presence of many reflections with
 I(obs) much smaller I(calc). See alert PLAT918.
;
# end Validation Reply Form
_audit_creation_date             2022-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 D4 Br2 Ni P2'
_chemical_formula_sum            'C30 H28 D4 Br2 Ni P2'
_chemical_formula_weight         677.05
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30  H32 D4  P2  Ni  Br2'
_chemical_oxdiff_usercomment     ZVD014
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'
D D 0.0000 0.0000 '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'
Ni Ni -3.0029 0.5091 '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'

_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                   11.4120(4)
_cell_length_b                   16.6991(4)
_cell_length_c                   14.8765(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.629(3)
_cell_angle_gamma                90
_cell_volume                     2833.87(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.1850
_cell_measurement_theta_min      3.8920
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    5.482
_exptl_absorpt_correction_T_max  0.16275
_exptl_absorpt_correction_T_min  0.05834
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bronze'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.461
_diffrn_reflns_theta_min         3.981
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   1.00   0.50    2.50    --  -48.51  61.00-161.00   52
  2  ω     76.00 111.00   0.50    2.50    --   48.51  61.00-161.00   70
  3  ω    -13.00  64.00   0.50    2.50    --   48.51 -61.00  60.00  154
  4  ω     37.00  69.00   0.50    2.50    --   48.51  61.00-161.00   64
  5  ω    -69.00 -44.00   0.50   10.00    --  -90.00  61.00-161.00   50
  6  ω   -142.00-117.00   0.50   10.00    --  -90.00 -61.00  60.00   50
  7  ω    112.00 178.00   0.50   10.00    --  111.50  61.00-161.00  132
  8  ω     41.00  66.00   0.50   10.00    --  111.50 -61.00  60.00   50
  9  ω   -115.00 -76.00   0.50    2.50    --  -48.51-125.00-120.00   78
 10  ω   -119.00 -73.00   0.50    2.50    --  -48.51-125.00 -60.00   92
 11  ω   -118.00 -81.00   0.50    2.50    --  -48.51-125.00 -30.00   74
 12  ω   -120.00 -74.00   0.50    2.50    --  -48.51-125.00-180.00   92
 13  ω    -84.00 -46.00   0.50    2.50    --  -48.51 -61.00  60.00   76
 14  ω    -25.00  26.00   0.50    2.50    --  -48.51  19.00  30.00  102
 15  ω   -120.00 -31.00   0.50    2.50    --  -48.51 -77.00   0.00  178
 16  ω     79.00 117.00   0.50    2.50    --   48.51  38.00 -30.00   76
 17  ω   -145.00-119.00   0.50   10.00    --  -90.00 -77.00 -30.00   52
 18  ω   -104.00 -70.00   0.50   10.00    --  -90.00 -77.00 -30.00   68
 19  ω   -105.00 -73.00   0.50   10.00    --  -90.00 -77.00 -60.00   64
 20  ω   -160.00-129.00   0.50   10.00    --  -90.00 -45.00   0.00   62
 21  ω    -45.00 -19.00   0.50   10.00    --  -90.00  45.00   0.00   52
 22  ω   -114.00 -79.00   0.50   10.00    --  -90.00 -45.00   0.00   70
 23  ω    -51.00 -26.00   0.50   10.00    --  -90.00  45.00  30.00   50
 24  ω   -109.00 -83.00   0.50   10.00    --  -90.00 -30.00 -60.00   52
 25  ω     97.00 134.00   0.50   10.00    --  111.50  61.00 -90.00   74
 26  ω     40.00  65.00   0.50   10.00    --  111.50 -61.00  30.00   50
 27  ω     41.00  70.00   0.50   10.00    --  111.50 -61.00 -30.00   58
 28  ω    102.00 162.00   0.50   10.00    --  111.50  45.00-120.00  120
 29  ω    143.00 171.00   0.50   10.00    --  111.50  77.00-120.00   56
 30  ω     90.00 170.00   0.50   10.00    --  111.50  77.00 -60.00  160
 31  ω    107.00 153.00   0.50   10.00    --  111.50  30.00 150.00   92
 32  ω     52.00 100.00   0.50   10.00    --  111.50 -77.00 -30.00   96
 33  ω     41.00  72.00   0.50   10.00    --  111.50 -95.00 150.00   62
 34  ω     79.00 105.00   0.50   10.00    --  111.50 -95.00 150.00   52
 35  ω     43.00  69.00   0.50   10.00    --  111.50-125.00   0.00   52
 36  ω    105.00 138.00   0.50   10.00    --  111.50  61.00-150.00   66
 37  ω     41.00  67.00   0.50   10.00    --  111.50 -77.00 120.00   52
 38  ω     64.00 108.00   0.50   10.00    --  111.50-125.00  30.00   88
 39  ω    130.00 155.00   0.50   10.00    --  111.50  15.00 -60.00   50
 40  ω    121.00 158.00   0.50   10.00    --  111.50  45.00 -60.00   74
 41  ω     95.00 152.00   0.50   10.00    --  111.50 125.00  30.00  114
 42  ω     46.00  88.00   0.50   10.00    --  111.50-125.00 -90.00   84
 43  ω     43.00  68.00   0.50   10.00    --  111.50-125.00-180.00   50
 44  ω    132.00 158.00   0.50   10.00    --  111.50  30.00   0.00   52
 45  ω    150.00 176.00   0.50   10.00    --  111.50  61.00  90.00   52
 46  ω     41.00  79.00   0.50   10.00    --  111.50 -95.00 -30.00   76
 47  ω     66.00  91.00   0.50   10.00    --  111.50 -95.00  30.00   50
 48  ω     43.00 104.00   0.50   10.00    --  111.50 -77.00 150.00  122
 49  ω    143.00 169.00   0.50   10.00    --  111.50 125.00 -30.00   52
 50  ω     77.00 108.00   0.50   10.00    --  111.50-125.00-180.00   62
 51  ω    107.00 133.00   0.50   10.00    --  111.50 125.00  90.00   52
 52  ω     96.00 146.00   0.50   10.00    --  111.50  61.00  90.00  100
 53  ω     95.00 131.00   0.50   10.00    --  111.50  77.00 120.00   72
 54  ω     41.00  79.00   0.50   10.00    --  111.50-125.00 -30.00   76
 55  ω    108.00 134.00   0.50   10.00    --  111.50  61.00-120.00   52
 56  ω    141.00 173.00   0.50   10.00    --  111.50  61.00-120.00   64
 57  ω     94.00 177.00   0.50   10.00    --  111.50  77.00 -90.00  166
 58  ω     52.00  90.00   0.50   10.00    --  111.50 -72.00 101.16   76
 59  ω    146.00 171.00   0.50   10.00    --  111.50  15.00-180.00   50
 60  ω    128.00 176.00   0.50   10.00    --  111.50  15.00 120.00   96
 61  ω    109.00 134.00   0.50   10.00    --  111.50  45.00 -90.00   50
 62  ω     64.00 111.00   0.50   10.00    --  111.50-125.00 -60.00   94
 63  ω     66.00  98.00   0.50   10.00    --  111.50 -77.00  90.00   64
 64  ω     86.00 111.00   0.50   10.00    --  111.50-125.00   0.00   50
 65  ω    141.00 167.00   0.50   10.00    --  111.50   0.00   0.00   52
 66  ω     59.00 125.00   0.50   10.00    --  111.50 -84.00-175.88  132
 67  ω     97.00 162.00   0.50   10.00    --  111.50  61.00 -60.00  130
 68  ω     80.00 105.00   0.50   10.00    --  111.50 -77.00 120.00   50
 69  ω     90.00 134.00   0.50   10.00    --  111.50  77.00 -30.00   88
 70  ω    133.00 177.00   0.50   10.00    --  111.50  16.00 -84.23   88
 71  ω    152.00 178.00   0.50   10.00    --  111.50  68.00 -36.19   52
 72  ω     40.00  65.00   0.50   10.00    --  111.50 -61.00  90.00   50
 73  ω    136.00 161.00   0.50   10.00    --  111.50  77.00   0.00   50
 74  ω     72.00  97.00   0.50   10.00    --  111.50 -77.00-120.00   50
 75  ω    102.00 134.00   0.50   10.00    --  111.50  77.00   0.00   64
 76  ω    110.00 160.00   0.50   10.00    --  111.50  61.00 150.00  100
 77  ω     43.00  68.00   0.50   10.00    --  111.50 -77.00-120.00   50
 78  ω     94.00 128.00   0.50   10.00    --  111.50  68.00 -36.19   68
 79  ω     42.00  67.00   0.50   10.00    --  111.50 -77.00-180.00   50
 80  ω     42.00 100.00   0.50   10.00    --  111.50 -77.00  30.00  116
 81  ω     49.00  75.00   0.50   10.00    --  111.50-125.00-150.00   52
 82  ω     53.00 106.00   0.50   10.00    --  111.50-125.00  60.00  106
 83  ω    129.00 173.00   0.50   10.00    --  111.50  45.00 -30.00   88
 84  ω    130.00 163.00   0.50   10.00    --  111.50  45.00 120.00   66
 85  ω    153.00 178.00   0.50   10.00    --  111.50  30.00-180.00   50
 86  ω    114.00 174.00   0.50   10.00    --  111.50  30.00-150.00  120
 87  ω     48.00  78.00   0.50   10.00    --  111.50-125.00 120.00   60
 88  ω    147.00 172.00   0.50   10.00    --  111.50  15.00   0.00   50
 89  ω    140.00 165.00   0.50   10.00    --  111.50  61.00 120.00   50
 90  ω    129.00 155.00   0.50   10.00    --  111.50 125.00 -90.00   52
 91  ω    130.00 178.00   0.50   10.00    --  111.50 125.00-150.00   96
 92  ω    106.00 131.00   0.50   10.00    --  111.50 125.00   0.00   50
 93  ω    150.00 175.00   0.50   10.00    --  111.50 125.00   0.00   50
 94  ω    121.00 177.00   0.50   10.00    --  111.50 125.00  60.00  112
 95  ω    104.00 138.00   0.50   10.00    --  111.50  61.00   0.00   68
 96  ω    138.00 176.00   0.50   10.00    --  111.50  77.00-150.00   76
 97  ω    104.00 130.00   0.50   10.00    --  111.50  61.00 120.00   52
 98  ω    136.00 161.00   0.50   10.00    --  111.50  61.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0695868000
_diffrn_orient_matrix_UB_12      -0.0423359000
_diffrn_orient_matrix_UB_13      -0.0734068000
_diffrn_orient_matrix_UB_21      0.1088059000
_diffrn_orient_matrix_UB_22      0.0510612000
_diffrn_orient_matrix_UB_23      0.0255647000
_diffrn_orient_matrix_UB_31      0.0399286000
_diffrn_orient_matrix_UB_32      -0.0641562000
_diffrn_orient_matrix_UB_33      0.0683994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                14242
_reflns_number_total             15002
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
'SHELXT (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_refine_diff_density_max         2.221
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         15002
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.054
_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)+(0.1784P)²+6.3730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2460
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.433(7)
 0.206(5) 0.361(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H23A,H23B,H23C} of C23, All C(H,H) groups
 At 1.5 times of:
  {H30A,H30B,H30C} of C30, {H16A,H16B,H16C} of C16, {H39A,H39B,H39C} of C39,
  {H46A,H46B,H46C} of C46, {H53A,H53B,H53C} of C53, {H60A,H60B,H60C} of C60,
  {H9A,H9B,H9C} of C9
3.a Secondary CH2 refined with riding coordinates:
 C1(D1A,D1B), C2(D2A,D2B), C31(D31A,D31B), C32(D32A,D32B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58),
  C59(H59)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C60(H60A,
 H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31041(16) -0.04282(11) 0.51723(12) 0.0479(4) Uani 1 1 d . . . . .
Br2 Br 0.01758(14) -0.06358(9) 0.45963(11) 0.0428(4) Uani 1 1 d . . . . .
Ni1 Ni 0.1500(2) 0.04109(16) 0.49223(17) 0.0373(5) Uani 1 1 d . . . . .
P1 P 0.2610(3) 0.1435(2) 0.5251(3) 0.0391(8) Uani 1 1 d . . . . .
P2 P 0.0077(4) 0.1255(2) 0.4681(3) 0.0400(8) Uani 1 1 d . . . . .
C1 C 0.1649(15) 0.2334(11) 0.5334(11) 0.043(3) Uani 1 1 d . . . . .
D1A D 0.126113 0.234424 0.592091 0.052 Uiso 1 1 calc R U . . .
D1B D 0.211346 0.283059 0.527286 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0740(14) 0.2263(10) 0.4566(11) 0.041(3) Uani 1 1 d . . . . .
D2A D 0.111802 0.231548 0.397777 0.049 Uiso 1 1 calc R U . . .
D2B D 0.013573 0.268435 0.461303 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3565(14) 0.1716(12) 0.4342(12) 0.045(4) Uani 1 1 d . . . . .
C4 C 0.4299(15) 0.2396(11) 0.4384(13) 0.047(4) Uani 1 1 d . . . . .
C5 C 0.5018(17) 0.2530(16) 0.3631(14) 0.059(5) Uani 1 1 d . . . . .
H5 H 0.555861 0.296207 0.364805 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4951(16) 0.2052(13) 0.2882(14) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.542043 0.217172 0.238253 0.063 Uiso 1 1 calc R U . . .
C7 C 0.419(2) 0.1387(14) 0.2845(12) 0.058(5) Uani 1 1 d . . . . .
H7 H 0.412754 0.106037 0.232262 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3554(18) 0.1227(11) 0.3589(12) 0.047(4) Uani 1 1 d . . . . .
H8 H 0.308047 0.075875 0.358924 0.057 Uiso 1 1 calc R U . . .
C9 C 0.444(2) 0.2960(12) 0.5166(14) 0.057(4) Uani 1 1 d . . . . .
H9A H 0.526703 0.311018 0.524384 0.085 Uiso 1 1 calc R U . . .
H9B H 0.417744 0.269641 0.571347 0.085 Uiso 1 1 calc R U . . .
H9C H 0.396806 0.344132 0.505144 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3474(17) 0.1375(11) 0.6319(13) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.461(2) 0.1133(12) 0.6430(13) 0.054(4) Uani 1 1 d . . . . .
C12 C 0.512(2) 0.1074(13) 0.7291(15) 0.057(5) Uani 1 1 d . . . . .
H12 H 0.590663 0.090190 0.737120 0.068 Uiso 1 1 calc R U . . .
C13 C 0.446(2) 0.1268(13) 0.8033(12) 0.061(5) Uani 1 1 d . . . . .
H13 H 0.482851 0.127005 0.861278 0.073 Uiso 1 1 calc R U . . .
C14 C 0.328(3) 0.1459(12) 0.7950(14) 0.064(6) Uani 1 1 d . . . . .
H14 H 0.283069 0.154348 0.846858 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2771(19) 0.1526(12) 0.7087(12) 0.050(4) Uani 1 1 d . . . . .
H15 H 0.196831 0.166933 0.701036 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5412(17) 0.0935(15) 0.5681(14) 0.058(5) Uani 1 1 d . . . . .
H16A H 0.532559 0.036841 0.552199 0.088 Uiso 1 1 calc R U . . .
H16B H 0.622537 0.104068 0.587586 0.088 Uiso 1 1 calc R U . . .
H16C H 0.521031 0.126692 0.515593 0.088 Uiso 1 1 calc R U . . .
C17 C -0.091(2) 0.1064(12) 0.3740(14) 0.057(5) Uani 1 1 d . . . . .
C18 C -0.059(3) 0.1119(14) 0.2831(14) 0.069(7) Uani 1 1 d . . . . .
C19 C -0.149(3) 0.0938(15) 0.2153(19) 0.078(8) Uani 1 1 d . . . . .
H19 H -0.132066 0.098042 0.153330 0.094 Uiso 1 1 calc R U . . .
C20 C -0.259(3) 0.0708(18) 0.240(2) 0.085(9) Uani 1 1 d . . . . .
H20 H -0.316239 0.060295 0.193777 0.102 Uiso 1 1 calc R U . . .
C21 C -0.291(2) 0.0619(18) 0.3293(19) 0.075(7) Uani 1 1 d . . . . .
H21 H -0.366822 0.044071 0.343963 0.090 Uiso 1 1 calc R U . . .
C22 C -0.209(2) 0.0795(15) 0.395(2) 0.068(6) Uani 1 1 d . . . . .
H22 H -0.229397 0.074221 0.456092 0.082 Uiso 1 1 calc R U . . .
C23 C 0.055(3) 0.1340(15) 0.2576(15) 0.068(6) Uani 1 1 d . . . . .
H23A H 0.113127 0.112493 0.301270 0.082 Uiso 1 1 calc R U . . .
H23B H 0.061696 0.192535 0.256056 0.082 Uiso 1 1 calc R U . . .
H23C H 0.070576 0.112290 0.197836 0.082 Uiso 1 1 calc R U . . .
C24 C -0.0775(13) 0.1359(10) 0.5684(13) 0.044(4) Uani 1 1 d . . . . .
C25 C -0.1641(19) 0.1964(11) 0.5769(15) 0.055(4) Uani 1 1 d . . . . .
C26 C -0.2154(16) 0.2073(12) 0.6593(15) 0.054(4) Uani 1 1 d . . . . .
H26 H -0.272094 0.248314 0.666151 0.064 Uiso 1 1 calc R U . . .
C27 C -0.1834(16) 0.1569(14) 0.7344(15) 0.055(5) Uani 1 1 d . . . . .
H27 H -0.218470 0.164608 0.790937 0.066 Uiso 1 1 calc R U . . .
C28 C -0.1020(19) 0.0979(13) 0.7237(13) 0.053(4) Uani 1 1 d . . . . .
H28 H -0.083144 0.062854 0.772289 0.063 Uiso 1 1 calc R U . . .
C29 C -0.0469(17) 0.0888(10) 0.6430(10) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.013098 0.049751 0.638027 0.051 Uiso 1 1 calc R U . . .
C30 C -0.2139(13) 0.2489(12) 0.5025(19) 0.063(6) Uani 1 1 d . . . . .
H30A H -0.190916 0.304658 0.513772 0.095 Uiso 1 1 calc R U . . .
H30B H -0.299630 0.244826 0.500808 0.095 Uiso 1 1 calc R U . . .
H30C H -0.183602 0.231426 0.444769 0.095 Uiso 1 1 calc R U . . .
Br3 Br 0.2338(2) 0.54700(11) 0.03976(14) 0.0570(5) Uani 1 1 d . . . . .
Br4 Br 0.50706(17) 0.56870(9) -0.04724(11) 0.0459(4) Uani 1 1 d . . . . .
Ni2 Ni 0.3891(3) 0.46409(16) 0.00041(17) 0.0402(6) Uani 1 1 d . . . . .
P3 P 0.2820(4) 0.3608(2) 0.0345(3) 0.0428(8) Uani 1 1 d . . . . .
P4 P 0.5321(4) 0.3801(2) -0.0197(3) 0.0418(8) Uani 1 1 d . . . . .
C31 C 0.3794(17) 0.2727(11) 0.0420(12) 0.048(4) Uani 1 1 d . . . . .
D31A D 0.420306 0.270898 0.101541 0.058 Uiso 1 1 calc R U . . .
D31B D 0.333335 0.222878 0.033928 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4677(16) 0.2807(10) -0.0322(12) 0.046(3) Uani 1 1 d . . . . .
D32A D 0.428339 0.275071 -0.091997 0.055 Uiso 1 1 calc R U . . .
D32B D 0.529024 0.238973 -0.025850 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1813(17) 0.3354(10) -0.0567(13) 0.047(4) Uani 1 1 d . . . . .
C34 C 0.1108(15) 0.2627(11) -0.0605(14) 0.049(4) Uani 1 1 d . . . . .
C35 C 0.047(2) 0.2485(13) -0.1371(15) 0.058(5) Uani 1 1 d . . . . .
H35 H -0.000932 0.202018 -0.139570 0.070 Uiso 1 1 calc R U . . .
C36 C 0.048(2) 0.2987(14) -0.2138(14) 0.057(5) Uani 1 1 d . . . . .
H36 H 0.002677 0.285713 -0.266451 0.068 Uiso 1 1 calc R U . . .
C37 C 0.116(2) 0.3677(13) -0.2101(14) 0.055(4) Uani 1 1 d . . . . .
H37 H 0.117682 0.402768 -0.260395 0.066 Uiso 1 1 calc R U . . .
C38 C 0.182(2) 0.3852(13) -0.1337(12) 0.058(5) Uani 1 1 d . . . . .
H38 H 0.229763 0.431895 -0.132648 0.069 Uiso 1 1 calc R U . . .
C39 C 0.107(2) 0.2037(12) 0.0167(14) 0.057(4) Uani 1 1 d . . . . .
H39A H 0.026440 0.183928 0.022424 0.085 Uiso 1 1 calc R U . . .
H39B H 0.131990 0.230425 0.072657 0.085 Uiso 1 1 calc R U . . .
H39C H 0.159162 0.158630 0.005110 0.085 Uiso 1 1 calc R U . . .
C40 C 0.212(2) 0.3681(10) 0.1427(11) 0.049(4) Uani 1 1 d . . . . .
C41 C 0.0933(19) 0.3857(12) 0.1544(13) 0.052(4) Uani 1 1 d . . . . .
C42 C 0.055(3) 0.3946(12) 0.2437(15) 0.062(6) Uani 1 1 d . . . . .
H42 H -0.025639 0.405760 0.253692 0.074 Uiso 1 1 calc R U . . .
C43 C 0.132(3) 0.3872(11) 0.3165(13) 0.064(6) Uani 1 1 d . . . . .
H43 H 0.104330 0.392061 0.375786 0.076 Uiso 1 1 calc R U . . .
C44 C 0.249(3) 0.3729(13) 0.3041(13) 0.064(6) Uani 1 1 d . . . . .
H44 H 0.302068 0.370689 0.354509 0.076 Uiso 1 1 calc R U . . .
C45 C 0.290(2) 0.3618(12) 0.2180(12) 0.054(4) Uani 1 1 d . . . . .
H45 H 0.370906 0.350042 0.209692 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0008(17) 0.4016(14) 0.0791(15) 0.057(5) Uani 1 1 d . . . . .
H46A H -0.068576 0.426369 0.104777 0.085 Uiso 1 1 calc R U . . .
H46B H -0.021503 0.350880 0.050225 0.085 Uiso 1 1 calc R U . . .
H46C H 0.033551 0.437704 0.034356 0.085 Uiso 1 1 calc R U . . .
C47 C 0.634(2) 0.3986(12) -0.1090(13) 0.053(4) Uani 1 1 d . . . . .
C48 C 0.598(2) 0.3945(12) -0.2000(12) 0.060(6) Uani 1 1 d . . . . .
C49 C 0.684(3) 0.4126(13) -0.2638(14) 0.062(6) Uani 1 1 d . . . . .
H49 H 0.662899 0.411011 -0.325929 0.074 Uiso 1 1 calc R U . . .
C50 C 0.796(3) 0.4321(15) -0.2394(17) 0.076(8) Uani 1 1 d . . . . .
H50 H 0.852663 0.441283 -0.284104 0.091 Uiso 1 1 calc R U . . .
C51 C 0.829(2) 0.4387(13) -0.1483(17) 0.066(5) Uani 1 1 d . . . . .
H51 H 0.906162 0.454341 -0.131059 0.079 Uiso 1 1 calc R U . . .
C52 C 0.750(3) 0.4228(12) -0.0847(14) 0.063(6) Uani 1 1 d . . . . .
H52 H 0.771723 0.427841 -0.022976 0.076 Uiso 1 1 calc R U . . .
C53 C 0.477(2) 0.3722(18) -0.2331(16) 0.069(6) Uani 1 1 d . . . . .
H53A H 0.467185 0.387463 -0.296419 0.103 Uiso 1 1 calc R U . . .
H53B H 0.419235 0.400302 -0.197402 0.103 Uiso 1 1 calc R U . . .
H53C H 0.466366 0.314263 -0.227008 0.103 Uiso 1 1 calc R U . . .
C54 C 0.6205(14) 0.3729(10) 0.0861(12) 0.042(3) Uani 1 1 d . . . . .
C55 C 0.7023(14) 0.3111(11) 0.1053(12) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.7573(18) 0.3099(11) 0.1895(13) 0.049(4) Uani 1 1 d . . . . .
H56 H 0.815124 0.270230 0.202235 0.059 Uiso 1 1 calc R U . . .
C57 C 0.7305(18) 0.3645(11) 0.2553(11) 0.047(4) Uani 1 1 d . . . . .
H57 H 0.765471 0.359781 0.313746 0.056 Uiso 1 1 calc R U . . .
C58 C 0.6517(17) 0.4271(11) 0.2362(11) 0.046(4) Uani 1 1 d . . . . .
H58 H 0.639444 0.467870 0.279515 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5914(14) 0.4294(10) 0.1534(10) 0.039(3) Uani 1 1 d . . . . .
H59 H 0.531704 0.468106 0.142096 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7365(15) 0.2486(12) 0.0383(14) 0.052(4) Uani 1 1 d . . . . .
H60A H 0.818831 0.233835 0.048926 0.078 Uiso 1 1 calc R U . . .
H60B H 0.726007 0.270113 -0.022723 0.078 Uiso 1 1 calc R U . . .
H60C H 0.686954 0.201167 0.044878 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.327(3) . ?
Br2 Ni1 2.352(3) . ?
Ni1 P1 2.176(5) . ?
Ni1 P2 2.173(5) . ?
P1 C1 1.865(18) . ?
P1 C3 1.823(18) . ?
P1 C10 1.85(2) . ?
P2 C2 1.855(17) . ?
P2 C17 1.80(2) . ?
P2 C24 1.813(18) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C1 C2 1.53(2) . ?
C2 D2A 0.9900 . ?
C2 D2B 0.9900 . ?
C3 C4 1.41(3) . ?
C3 C8 1.39(3) . ?
C4 C5 1.42(3) . ?
C4 C9 1.50(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.41(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.37(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.36(3) . ?
C10 C15 1.44(3) . ?
C11 C12 1.39(3) . ?
C11 C16 1.50(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.41(3) . ?
C17 C22 1.46(4) . ?
C18 C19 1.45(4) . ?
C18 C23 1.42(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.40(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.42(3) . ?
C24 C29 1.40(3) . ?
C25 C26 1.39(3) . ?
C25 C30 1.51(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.44(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.38(2) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Br3 Ni2 2.336(3) . ?
Br4 Ni2 2.328(3) . ?
Ni2 P3 2.182(5) . ?
Ni2 P4 2.179(5) . ?
P3 C31 1.846(19) . ?
P3 C33 1.80(2) . ?
P3 C40 1.821(18) . ?
P4 C32 1.822(18) . ?
P4 C47 1.82(2) . ?
P4 C54 1.849(19) . ?
C31 D31A 0.9900 . ?
C31 D31B 0.9900 . ?
C31 C32 1.52(3) . ?
C32 D32A 0.9900 . ?
C32 D32B 0.9900 . ?
C33 C34 1.46(2) . ?
C33 C38 1.42(3) . ?
C34 C35 1.36(3) . ?
C34 C39 1.51(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.42(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.39(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.38(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.40(3) . ?
C40 C45 1.42(3) . ?
C41 C42 1.42(3) . ?
C41 C46 1.54(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.39(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.37(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.41(3) . ?
C47 C52 1.41(4) . ?
C48 C49 1.42(3) . ?
C48 C53 1.50(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.40(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.35(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.42(2) . ?
C54 C59 1.42(2) . ?
C55 C56 1.38(3) . ?
C55 C60 1.50(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.40(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 94.78(12) . . ?
P1 Ni1 Br1 89.26(15) . . ?
P1 Ni1 Br2 175.59(17) . . ?
P2 Ni1 Br1 176.49(18) . . ?
P2 Ni1 Br2 88.58(15) . . ?
P2 Ni1 P1 87.41(18) . . ?
C1 P1 Ni1 107.9(6) . . ?
C3 P1 Ni1 113.0(6) . . ?
C3 P1 C1 102.0(8) . . ?
C3 P1 C10 109.7(8) . . ?
C10 P1 Ni1 116.3(6) . . ?
C10 P1 C1 106.7(8) . . ?
C2 P2 Ni1 107.4(5) . . ?
C17 P2 Ni1 117.5(7) . . ?
C17 P2 C2 109.7(9) . . ?
C17 P2 C24 108.6(10) . . ?
C24 P2 Ni1 110.0(6) . . ?
C24 P2 C2 102.7(7) . . ?
P1 C1 D1A 110.5 . . ?
P1 C1 D1B 110.5 . . ?
D1A C1 D1B 108.7 . . ?
C2 C1 P1 106.0(11) . . ?
C2 C1 D1A 110.5 . . ?
C2 C1 D1B 110.5 . . ?
P2 C2 D2A 110.6 . . ?
P2 C2 D2B 110.6 . . ?
C1 C2 P2 105.8(12) . . ?
C1 C2 D2A 110.6 . . ?
C1 C2 D2B 110.6 . . ?
D2A C2 D2B 108.7 . . ?
C4 C3 P1 122.7(14) . . ?
C8 C3 P1 117.2(15) . . ?
C8 C3 C4 120.1(17) . . ?
C3 C4 C5 116.4(19) . . ?
C3 C4 C9 126.1(16) . . ?
C5 C4 C9 117.4(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 122(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(17) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.5(19) . . ?
C8 C7 H7 121.2 . . ?
C3 C8 H8 118.5 . . ?
C7 C8 C3 123(2) . . ?
C7 C8 H8 118.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 127.0(15) . . ?
C11 C10 C15 120.4(19) . . ?
C15 C10 P1 112.2(15) . . ?
C10 C11 C12 120(2) . . ?
C10 C11 C16 125.0(18) . . ?
C12 C11 C16 115(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 120(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(19) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 119(2) . . ?
C15 C14 H14 120.7 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119(2) . . ?
C14 C15 H15 120.4 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 124(2) . . ?
C18 C17 C22 119(2) . . ?
C22 C17 P2 116.7(17) . . ?
C17 C18 C19 117(3) . . ?
C17 C18 C23 122(2) . . ?
C23 C18 C19 121(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 121(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123(2) . . ?
C21 C20 H20 118.4 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118(3) . . ?
C22 C21 H21 121.0 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122(3) . . ?
C21 C22 H22 119.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 122.1(15) . . ?
C29 C24 P2 118.2(12) . . ?
C29 C24 C25 119.3(17) . . ?
C24 C25 C30 127(2) . . ?
C26 C25 C24 119(2) . . ?
C26 C25 C30 114(2) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(19) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(18) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 121(2) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.3(19) . . ?
C28 C29 H29 119.4 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Br4 Ni2 Br3 94.65(12) . . ?
P3 Ni2 Br3 88.64(16) . . ?
P3 Ni2 Br4 175.15(17) . . ?
P4 Ni2 Br3 172.83(17) . . ?
P4 Ni2 Br4 89.97(15) . . ?
P4 Ni2 P3 87.11(19) . . ?
C31 P3 Ni2 107.7(6) . . ?
C33 P3 Ni2 111.1(6) . . ?
C33 P3 C31 103.2(8) . . ?
C33 P3 C40 113.2(9) . . ?
C40 P3 Ni2 114.6(6) . . ?
C40 P3 C31 106.1(8) . . ?
C32 P4 Ni2 107.4(6) . . ?
C32 P4 C54 103.7(8) . . ?
C47 P4 Ni2 119.2(7) . . ?
C47 P4 C32 110.2(9) . . ?
C47 P4 C54 106.7(9) . . ?
C54 P4 Ni2 108.5(6) . . ?
P3 C31 D31A 110.3 . . ?
P3 C31 D31B 110.3 . . ?
D31A C31 D31B 108.5 . . ?
C32 C31 P3 107.3(12) . . ?
C32 C31 D31A 110.3 . . ?
C32 C31 D31B 110.3 . . ?
P4 C32 D32A 110.5 . . ?
P4 C32 D32B 110.5 . . ?
C31 C32 P4 106.2(12) . . ?
C31 C32 D32A 110.5 . . ?
C31 C32 D32B 110.5 . . ?
D32A C32 D32B 108.7 . . ?
C34 C33 P3 124.4(15) . . ?
C38 C33 P3 116.8(15) . . ?
C38 C33 C34 118.4(19) . . ?
C33 C34 C39 122.8(18) . . ?
C35 C34 C33 117.4(19) . . ?
C35 C34 C39 119.8(17) . . ?
C34 C35 H35 118.0 . . ?
C34 C35 C36 124(2) . . ?
C36 C35 H35 118.0 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.3(19) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120(2) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.1 . . ?
C37 C38 C33 122(2) . . ?
C37 C38 H38 119.1 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P3 125.0(15) . . ?
C41 C40 C45 120.5(17) . . ?
C45 C40 P3 114.2(16) . . ?
C40 C41 C42 118(2) . . ?
C40 C41 C46 126.2(17) . . ?
C42 C41 C46 116(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 121(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(19) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120(2) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 120(2) . . ?
C44 C45 H45 120.2 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P4 121.3(19) . . ?
C48 C47 C52 120(2) . . ?
C52 C47 P4 118.2(15) . . ?
C47 C48 C49 116(2) . . ?
C47 C48 C53 125(2) . . ?
C49 C48 C53 119(2) . . ?
C48 C49 H49 118.7 . . ?
C50 C49 C48 123(2) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 120(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120(3) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121(2) . . ?
C51 C52 H52 119.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 P4 124.0(13) . . ?
C55 C54 C59 120.6(16) . . ?
C59 C54 P4 115.0(12) . . ?
C54 C55 C60 123.7(17) . . ?
C56 C55 C54 118.2(17) . . ?
C56 C55 C60 118.1(17) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(18) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(17) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(17) . . ?
C59 C58 H58 120.1 . . ?
C54 C59 H59 120.5 . . ?
C58 C59 C54 119.0(16) . . ?
C58 C59 H59 120.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C1 C2 -40.7(12) . . . . ?
Ni1 P1 C3 C4 175.5(12) . . . . ?
Ni1 P1 C3 C8 -4.9(15) . . . . ?
Ni1 P1 C10 C11 95.8(17) . . . . ?
Ni1 P1 C10 C15 -77.1(15) . . . . ?
Ni1 P2 C2 C1 -45.5(11) . . . . ?
Ni1 P2 C17 C18 -68.5(19) . . . . ?
Ni1 P2 C17 C22 108.2(16) . . . . ?
Ni1 P2 C24 C25 169.7(13) . . . . ?
Ni1 P2 C24 C29 -2.7(15) . . . . ?
P1 C1 C2 P2 53.0(12) . . . . ?
P1 C3 C4 C5 178.6(14) . . . . ?
P1 C3 C4 C9 2(3) . . . . ?
P1 C3 C8 C7 177.3(17) . . . . ?
P1 C10 C11 C12 -176.0(16) . . . . ?
P1 C10 C11 C16 6(3) . . . . ?
P1 C10 C15 C14 176.5(15) . . . . ?
P2 C17 C18 C19 179.5(16) . . . . ?
P2 C17 C18 C23 -1(3) . . . . ?
P2 C17 C22 C21 -179(2) . . . . ?
P2 C24 C25 C26 -171.9(14) . . . . ?
P2 C24 C25 C30 12(3) . . . . ?
P2 C24 C29 C28 175.0(15) . . . . ?
C1 P1 C3 C4 59.9(16) . . . . ?
C1 P1 C3 C8 -120.4(14) . . . . ?
C1 P1 C10 C11 -143.7(17) . . . . ?
C1 P1 C10 C15 43.4(16) . . . . ?
C2 P2 C17 C18 54(2) . . . . ?
C2 P2 C17 C22 -128.9(16) . . . . ?
C2 P2 C24 C25 55.7(16) . . . . ?
C2 P2 C24 C29 -116.7(13) . . . . ?
C3 P1 C1 C2 78.6(12) . . . . ?
C3 P1 C10 C11 -34(2) . . . . ?
C3 P1 C10 C15 153.1(14) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C4 C3 C8 C7 -3(3) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C6 C7 C8 C3 4(3) . . . . ?
C8 C3 C4 C5 -1(3) . . . . ?
C8 C3 C4 C9 -177.4(19) . . . . ?
C9 C4 C5 C6 -179.6(19) . . . . ?
C10 P1 C1 C2 -166.4(11) . . . . ?
C10 P1 C3 C4 -52.9(17) . . . . ?
C10 P1 C3 C8 126.8(14) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C10 C15 C14 3(3) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
C12 C13 C14 C15 -6(3) . . . . ?
C13 C14 C15 C10 2(3) . . . . ?
C15 C10 C11 C12 -4(3) . . . . ?
C15 C10 C11 C16 178(2) . . . . ?
C16 C11 C12 C13 178(2) . . . . ?
C17 P2 C2 C1 -174.3(12) . . . . ?
C17 P2 C24 C25 -60.5(17) . . . . ?
C17 P2 C24 C29 127.2(14) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C17 C22 C21 -2(3) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
C19 C20 C21 C22 2(4) . . . . ?
C20 C21 C22 C17 -1(4) . . . . ?
C22 C17 C18 C19 3(3) . . . . ?
C22 C17 C18 C23 -177(2) . . . . ?
C23 C18 C19 C20 179(2) . . . . ?
C24 P2 C2 C1 70.4(12) . . . . ?
C24 P2 C17 C18 166.0(17) . . . . ?
C24 P2 C17 C22 -17.4(19) . . . . ?
C24 C25 C26 C27 -1(3) . . . . ?
C25 C24 C29 C28 2(3) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C26 C27 C28 C29 3(3) . . . . ?
C27 C28 C29 C24 -4(3) . . . . ?
C29 C24 C25 C26 0(3) . . . . ?
C29 C24 C25 C30 -175.6(17) . . . . ?
C30 C25 C26 C27 175.0(16) . . . . ?
Ni2 P3 C31 C32 -38.2(14) . . . . ?
Ni2 P3 C33 C34 170.2(14) . . . . ?
Ni2 P3 C33 C38 -1.9(17) . . . . ?
Ni2 P3 C40 C41 103.5(16) . . . . ?
Ni2 P3 C40 C45 -70.7(15) . . . . ?
Ni2 P4 C32 C31 -45.6(13) . . . . ?
Ni2 P4 C47 C48 -67.2(17) . . . . ?
Ni2 P4 C47 C52 108.7(16) . . . . ?
Ni2 P4 C54 C55 164.2(12) . . . . ?
Ni2 P4 C54 C59 -8.6(13) . . . . ?
P3 C31 C32 P4 52.2(15) . . . . ?
P3 C33 C34 C35 -174.2(15) . . . . ?
P3 C33 C34 C39 6(3) . . . . ?
P3 C33 C38 C37 174.5(17) . . . . ?
P3 C40 C41 C42 -175.7(15) . . . . ?
P3 C40 C41 C46 0(3) . . . . ?
P3 C40 C45 C44 174.7(17) . . . . ?
P4 C47 C48 C49 178.1(15) . . . . ?
P4 C47 C48 C53 -2(3) . . . . ?
P4 C47 C52 C51 -178.9(17) . . . . ?
P4 C54 C55 C56 -175.9(13) . . . . ?
P4 C54 C55 C60 7(2) . . . . ?
P4 C54 C59 C58 178.5(13) . . . . ?
C31 P3 C33 C34 55.1(17) . . . . ?
C31 P3 C33 C38 -117.0(16) . . . . ?
C31 P3 C40 C41 -137.8(16) . . . . ?
C31 P3 C40 C45 48.0(16) . . . . ?
C32 P4 C47 C48 57.7(19) . . . . ?
C32 P4 C47 C52 -126.5(16) . . . . ?
C32 P4 C54 C55 50.3(15) . . . . ?
C32 P4 C54 C59 -122.6(13) . . . . ?
C33 P3 C31 C32 79.4(14) . . . . ?
C33 P3 C40 C41 -25.3(19) . . . . ?
C33 P3 C40 C45 160.5(14) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C34 C33 C38 C37 2(3) . . . . ?
C34 C35 C36 C37 -1(4) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C33 -1(3) . . . . ?
C38 C33 C34 C35 -2(3) . . . . ?
C38 C33 C34 C39 177.8(19) . . . . ?
C39 C34 C35 C36 -178(2) . . . . ?
C40 P3 C31 C32 -161.3(13) . . . . ?
C40 P3 C33 C34 -59.2(18) . . . . ?
C40 P3 C33 C38 128.7(16) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C40 C45 C44 0(3) . . . . ?
C41 C42 C43 C44 2(3) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 C44 C45 C40 2(3) . . . . ?
C45 C40 C41 C42 -2(3) . . . . ?
C45 C40 C41 C46 174(2) . . . . ?
C46 C41 C42 C43 -175.5(19) . . . . ?
C47 P4 C32 C31 -176.9(13) . . . . ?
C47 P4 C54 C55 -66.1(16) . . . . ?
C47 P4 C54 C59 121.0(13) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C48 C47 C52 C51 -3(3) . . . . ?
C48 C49 C50 C51 -3(4) . . . . ?
C49 C50 C51 C52 2(4) . . . . ?
C50 C51 C52 C47 1(3) . . . . ?
C52 C47 C48 C49 2(3) . . . . ?
C52 C47 C48 C53 -178(2) . . . . ?
C53 C48 C49 C50 -179(2) . . . . ?
C54 P4 C32 C31 69.1(14) . . . . ?
C54 P4 C47 C48 169.6(15) . . . . ?
C54 P4 C47 C52 -14.5(18) . . . . ?
C54 C55 C56 C57 3(3) . . . . ?
C55 C54 C59 C58 5(2) . . . . ?
C55 C56 C57 C58 -5(3) . . . . ?
C56 C57 C58 C59 7(3) . . . . ?
C57 C58 C59 C54 -7(3) . . . . ?
C59 C54 C55 C56 -3(2) . . . . ?
C59 C54 C55 C60 179.2(16) . . . . ?
C60 C55 C56 C57 -179.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.440
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.433(7) 29900 31216 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.206(5) 0 29319 nmt -0.9997 0.0012 -0.0418 0.0005 -0.9997 -0.0042 0.0119
-0.0020 1.0022
3 0.361(5) 0 29516 nmt 0.9975 0.0009 0.0205 0.0011 -1.0004 0.0014 -0.0353
-0.0019 -1.0020

_twin_special_details            
;
Component 2 rotated by 179.9780° 
around [-0.02 -0.00 1.00] (reciprocal) or [0.01 -0.00 1.00] (direct)
Component 3 rotated by -179.8728° 
around [1.00 0.00 -0.02] (reciprocal) or [1.00 0.00 0.01] (direct)
;
####################################################################### 
# 
# 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_ZVD012
_database_code_depnum_ccdc_archive 'CCDC 2164957'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 D4 Cl2 P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C27 H22 D4 Cl4 P2 Pd'
_chemical_formula_weight         664.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pd1 Cl2 P2 C26 H20 D4'
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'
D D 0.0000 0.0000 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   12.23371(15)
_cell_length_b                   15.33669(17)
_cell_length_c                   15.30095(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.8845(12)
_cell_angle_gamma                90
_cell_volume                     2761.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15368
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      78.9670
_cell_measurement_theta_min      3.7450
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    10.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26319
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.853
_diffrn_reflns_theta_min         3.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -70.00   0.50    0.08    --  -47.35 -71.00-119.00   50
  2  ω    -66.00   3.00   0.50    0.08    --  -47.35  71.00  11.00  138
  3  ω     34.00 107.00   0.50    0.08    --   47.35  71.00  11.00  146
  4  ω    -24.00  67.00   0.50    0.08    --   47.35 -71.00-119.00  182
  5  ω   -166.00-119.00   0.50    0.23    -- -106.00 -71.00-119.00   94
  6  ω    -86.00 -33.00   0.50    0.23    -- -106.00  71.00  11.00  106
  7  ω     49.00  86.00   0.50    0.23    --  113.25 -71.00-119.00   74
  8  ω    132.00 178.00   0.50    0.23    --  113.25  71.00  11.00   92
  9  ω   -119.00 -73.00   0.50    0.08    --  -47.35-125.00  30.00   92
 10  ω     75.00 119.00   0.50    0.08    --   47.35 125.00-180.00   88
 11  ω   -176.00-137.00   0.50    0.23    -- -106.00 -77.00 -30.00   78
 12  ω   -117.00 -90.00   0.50    0.23    -- -106.00 -77.00 -30.00   54
 13  ω    -71.00 -36.00   0.50    0.23    -- -106.00  61.00 -30.00   70
 14  ω    -79.00 -37.00   0.50    0.23    -- -106.00  77.00 -30.00   84
 15  ω    -68.00 -33.00   0.50    0.23    -- -106.00  61.00-150.00   70
 16  ω   -163.00-138.00   0.50    0.23    -- -106.00 -30.00 -90.00   50
 17  ω    -71.00 -44.00   0.50    0.23    -- -106.00  61.00-120.00   54
 18  ω   -174.00 -92.00   0.50    0.23    -- -106.00 -15.00 -60.00  164
 19  ω    -71.00 -46.00   0.50    0.23    -- -106.00  61.00  90.00   50
 20  ω   -119.00 -93.00   0.50    0.23    -- -106.00 -30.00 -90.00   52
 21  ω    -92.00 -33.00   0.50    0.23    -- -106.00  77.00 120.00  118
 22  ω    -62.00 -37.00   0.50    0.23    -- -106.00  61.00  60.00   50
 23  ω    144.00 170.00   0.50    0.23    --  113.25  61.00 -90.00   52
 24  ω    112.00 137.00   0.50    0.23    --  113.25  61.00 -90.00   50
 25  ω     51.00 104.00   0.50    0.23    --  113.25 -77.00-120.00  106
 26  ω     42.00  67.00   0.50    0.23    --  113.25 -61.00  90.00   50
 27  ω     45.00  70.00   0.50    0.23    --  113.25 -61.00-120.00   50
 28  ω    101.00 153.00   0.50    0.23    --  113.25  15.00-150.00  104
 29  ω     48.00 102.00   0.50    0.23    --  113.25 -94.00-180.00  108
 30  ω     47.00 105.00   0.50    0.23    --  113.25 -94.00  60.00  116
 31  ω    124.00 150.00   0.50    0.23    --  113.25  71.00  11.00   52
 32  ω   -119.00 -93.00   0.50    0.08    --  -47.35 -77.00  90.00   52
 33  ω    -66.00 -26.00   0.50    0.08    --  -47.35 -77.00  90.00   80
 34  ω    -96.00 -44.00   0.50    0.08    --  -47.35 -37.00 120.00  104
 35  ω    -25.00  26.00   0.50    0.08    --  -47.35  19.00 -60.00  102
 36  ω     93.00 119.00   0.50    0.08    --   47.35 125.00 120.00   52
 37  ω     93.00 119.00   0.50    0.08    --   47.35 125.00 -90.00   52
 38  ω    -16.00  16.00   0.50    0.08    --   47.35 -19.00 -60.00   64
 39  ω   -176.00-151.00   0.50    0.23    -- -106.00 -45.00 120.00   50
 40  ω   -133.00 -89.00   0.50    0.23    -- -106.00 -61.00 150.00   88
 41  ω   -127.00 -97.00   0.50    0.23    -- -106.00 -45.00-180.00   60
 42  ω    -71.00 -46.00   0.50    0.23    -- -106.00  61.00 120.00   50
 43  ω    -60.00 -35.00   0.50    0.23    -- -106.00 125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139875000
_diffrn_orient_matrix_UB_12      0.0472954000
_diffrn_orient_matrix_UB_13      0.0105160000
_diffrn_orient_matrix_UB_21      0.0587411000
_diffrn_orient_matrix_UB_22      -0.0642896000
_diffrn_orient_matrix_UB_23      0.0756643000
_diffrn_orient_matrix_UB_31      0.0264304000
_diffrn_orient_matrix_UB_32      -0.0610053000
_diffrn_orient_matrix_UB_33      -0.0715614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5278
_reflns_number_total             5727
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.089
_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)+(0.0737P)²+0.2939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3A-C27A \\sim Cl3B-C27B \\sim Cl3C-C27C
 with sigma of 0.003
 Cl4A-C27A \\sim Cl4B-C27B \\sim Cl4C-C27C
 with sigma of 0.003
 Cl3A-Cl4A \\sim Cl3B-Cl4B \\sim Cl3C-Cl4C
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) = Uanis(Cl3B) = Uanis(Cl3C)
Uanis(Cl4A) = Uanis(Cl4B) = Uanis(Cl4C)
Uanis(C27A) = Uanis(C27B) = Uanis(C27C)
4. Others
 1*[Sof(Cl3A)+Sof(Cl4A)+Sof(C27A)+Sof(H27A)+Sof(H27B)]+1*[Sof(Cl3B)+Sof(Cl4B)+
 Sof(C27B)+Sof(H27C)+Sof(H27D)]+1*[Sof(Cl3C)+Sof(Cl4C)+Sof(C27C)+Sof(H27E)+
 Sof(H27F)]=1 with esd of 0.0001
 Sof(Cl3A)=Sof(Cl4A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(Cl3B)=Sof(Cl4B)=Sof(C27B)=Sof(H27C)=Sof(H27D)=FVAR(2)
 Sof(Cl3C)=Sof(Cl4C)=Sof(C27C)=Sof(H27E)=Sof(H27F)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C1(D1A,D1B), C2(D2A,D2B), C27A(H27A,H27B), C27B(H27C,H27D), C27C(H27E,H27F)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd1 Pd 0.28336(2) 0.80495(2) 0.62705(2) 0.01408(10) Uani 1 1 d . . . . .
Cl1 Cl 0.46300(6) 0.86488(4) 0.69753(4) 0.01959(15) Uani 1 1 d . . . . .
Cl2 Cl 0.19083(6) 0.87074(4) 0.72714(4) 0.02023(15) Uani 1 1 d . . . . .
P1 P 0.35786(6) 0.73343(4) 0.52977(4) 0.01514(15) Uani 1 1 d . . . . .
P2 P 0.11810(6) 0.74849(4) 0.54900(4) 0.01621(16) Uani 1 1 d . . . . .
C1 C 0.2505(2) 0.65724(18) 0.46433(18) 0.0185(5) Uani 1 1 d . . . . .
D1A D 0.268646 0.640653 0.407347 0.022 Uiso 1 1 calc R U . . .
D1B D 0.249083 0.603693 0.500143 0.022 Uiso 1 1 calc R U . . .
C2 C 0.1355(3) 0.70276(19) 0.4429(2) 0.0207(6) Uani 1 1 d . . . . .
D2A D 0.073897 0.660581 0.416998 0.025 Uiso 1 1 calc R U . . .
D2B D 0.132172 0.749807 0.397918 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4848(3) 0.66893(19) 0.57644(18) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.4764(3) 0.5826(2) 0.6012(2) 0.0243(6) Uani 1 1 d . . . . .
H4 H 0.403832 0.555998 0.590482 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5740(3) 0.5348(2) 0.6418(2) 0.0296(7) Uani 1 1 d . . . . .
H5 H 0.567896 0.475614 0.658222 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6793(3) 0.5736(2) 0.6581(2) 0.0318(7) Uani 1 1 d . . . . .
H6 H 0.745865 0.541351 0.686431 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6881(3) 0.6592(3) 0.6333(3) 0.0364(8) Uani 1 1 d . . . . .
H7 H 0.760906 0.685480 0.644112 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5908(3) 0.7075(2) 0.5923(2) 0.0282(7) Uani 1 1 d . . . . .
H8 H 0.597351 0.766426 0.575347 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3914(3) 0.80711(17) 0.44859(19) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.4290(2) 0.77459(19) 0.37613(18) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.435198 0.713511 0.368352 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4570(3) 0.8323(2) 0.31605(19) 0.0224(6) Uani 1 1 d . . . . .
H11 H 0.482935 0.810677 0.267050 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4476(3) 0.9214(2) 0.3270(2) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.466931 0.960525 0.285447 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4101(3) 0.9538(2) 0.3980(2) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.404081 1.014933 0.405447 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3813(3) 0.8966(2) 0.4584(2) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.354464 0.918714 0.506701 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0766(2) 0.65764(18) 0.60844(19) 0.0193(5) Uani 1 1 d . . . . .
C16 C -0.0195(3) 0.6091(2) 0.5664(2) 0.0246(6) Uani 1 1 d . . . . .
H16 H -0.062811 0.623361 0.506459 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0521(3) 0.5399(2) 0.6119(2) 0.0301(7) Uani 1 1 d . . . . .
H17 H -0.117312 0.506670 0.582494 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0090(3) 0.5187(2) 0.6995(2) 0.0313(7) Uani 1 1 d . . . . .
H18 H -0.014666 0.472002 0.730732 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1055(3) 0.5667(2) 0.7411(2) 0.0312(7) Uani 1 1 d . . . . .
H19 H 0.149230 0.551459 0.800573 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1389(3) 0.6364(2) 0.6968(2) 0.0232(6) Uani 1 1 d . . . . .
H20 H 0.203917 0.669735 0.726441 0.028 Uiso 1 1 calc R U . . .
C21 C -0.0027(3) 0.8207(2) 0.5160(2) 0.0207(6) Uani 1 1 d . . . . .
C22 C -0.0167(3) 0.8749(2) 0.4412(2) 0.0367(8) Uani 1 1 d . . . . .
H22 H 0.037991 0.873943 0.407562 0.044 Uiso 1 1 calc R U . . .
C23 C -0.1095(4) 0.9304(3) 0.4148(3) 0.0460(10) Uani 1 1 d . . . . .
H23 H -0.117813 0.967198 0.363410 0.055 Uiso 1 1 calc R U . . .
C24 C -0.1890(4) 0.9323(3) 0.4627(3) 0.0466(10) Uani 1 1 d . . . . .
H24 H -0.253864 0.968866 0.443324 0.056 Uiso 1 1 calc R U . . .
C25 C -0.1747(3) 0.8807(3) 0.5395(3) 0.0442(9) Uani 1 1 d . . . . .
H25 H -0.228619 0.883677 0.573858 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0824(3) 0.8249(2) 0.5666(3) 0.0325(7) Uani 1 1 d . . . . .
H26 H -0.073253 0.789736 0.619216 0.039 Uiso 1 1 calc R U . . .
Cl3A Cl 0.6928(4) 0.6264(2) 0.4114(2) 0.0518(11) Uani 0.600(3) 1 d D . P A 1
Cl4A Cl 0.8382(5) 0.6799(7) 0.2921(6) 0.0482(8) Uani 0.600(3) 1 d D . P A 1
C27A C 0.7264(11) 0.7068(8) 0.3401(11) 0.0353(16) Uani 0.600(3) 1 d D . P A 1
H27A H 0.746840 0.761226 0.375604 0.042 Uiso 0.600(3) 1 calc R U P A 1
H27B H 0.657343 0.718932 0.290059 0.042 Uiso 0.600(3) 1 calc R U P A 1
Cl3B Cl 0.7009(9) 0.6600(7) 0.4169(7) 0.0518(11) Uani 0.224(3) 1 d D . P B 2
Cl4B Cl 0.8264(11) 0.6538(8) 0.2916(9) 0.0482(8) Uani 0.224(3) 1 d D . P B 2
C27B C 0.713(2) 0.7111(17) 0.3164(17) 0.0353(16) Uani 0.224(3) 1 d D . P B 2
H27C H 0.731120 0.773773 0.326636 0.042 Uiso 0.224(3) 1 calc R U P B 2
H27D H 0.641999 0.704797 0.266668 0.042 Uiso 0.224(3) 1 calc R U P B 2
Cl3C Cl 0.7131(8) 0.6029(10) 0.3932(6) 0.0518(11) Uani 0.176(3) 1 d D . P C 3
Cl4C Cl 0.8522(19) 0.675(2) 0.2860(18) 0.0482(8) Uani 0.176(3) 1 d D . P C 3
C27C C 0.738(4) 0.6957(19) 0.333(4) 0.0353(16) Uani 0.176(3) 1 d D . P C 3
H27E H 0.756010 0.746416 0.374325 0.042 Uiso 0.176(3) 1 calc R U P C 3
H27F H 0.668530 0.709698 0.283663 0.042 Uiso 0.176(3) 1 calc R U P C 3


_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
Pd1 Cl1 2.3538(6) . ?
Pd1 Cl2 2.3652(6) . ?
Pd1 P1 2.2344(7) . ?
Pd1 P2 2.2230(7) . ?
P1 C1 1.837(3) . ?
P1 C3 1.815(3) . ?
P1 C9 1.807(3) . ?
P2 C2 1.834(3) . ?
P2 C15 1.811(3) . ?
P2 C21 1.805(3) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C1 C2 1.524(4) . ?
C2 D2A 0.9900 . ?
C2 D2B 0.9900 . ?
C3 C4 1.389(4) . ?
C3 C8 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 C14 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 C20 1.396(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 C26 1.403(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9500 . ?
Cl3A C27A 1.767(7) . ?
Cl4A C27A 1.769(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
Cl3B C27B 1.767(7) . ?
Cl4B C27B 1.769(5) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
Cl3C C27C 1.767(7) . ?
Cl4C C27C 1.769(5) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 95.11(2) . . ?
P1 Pd1 Cl1 89.82(2) . . ?
P1 Pd1 Cl2 174.64(2) . . ?
P2 Pd1 Cl1 174.91(2) . . ?
P2 Pd1 Cl2 89.31(2) . . ?
P2 Pd1 P1 85.86(2) . . ?
C1 P1 Pd1 108.32(9) . . ?
C3 P1 Pd1 117.82(9) . . ?
C3 P1 C1 105.96(13) . . ?
C9 P1 Pd1 111.19(9) . . ?
C9 P1 C1 106.62(13) . . ?
C9 P1 C3 106.31(13) . . ?
C2 P2 Pd1 108.40(10) . . ?
C15 P2 Pd1 111.63(9) . . ?
C15 P2 C2 105.48(13) . . ?
C21 P2 Pd1 117.77(10) . . ?
C21 P2 C2 105.79(14) . . ?
C21 P2 C15 106.96(14) . . ?
P1 C1 D1A 110.1 . . ?
P1 C1 D1B 110.1 . . ?
D1A C1 D1B 108.5 . . ?
C2 C1 P1 107.83(19) . . ?
C2 C1 D1A 110.1 . . ?
C2 C1 D1B 110.1 . . ?
P2 C2 D2A 110.1 . . ?
P2 C2 D2B 110.1 . . ?
C1 C2 P2 108.0(2) . . ?
C1 C2 D2A 110.1 . . ?
C1 C2 D2B 110.1 . . ?
D2A C2 D2B 108.4 . . ?
C4 C3 P1 120.5(2) . . ?
C8 C3 P1 119.7(2) . . ?
C8 C3 C4 119.6(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 119.6(3) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 P1 120.4(2) . . ?
C14 C9 P1 120.0(2) . . ?
C14 C9 C10 119.6(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 P2 119.8(2) . . ?
C16 C15 C20 119.4(3) . . ?
C20 C15 P2 120.8(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 120.3(3) . . ?
C22 C21 C26 118.7(3) . . ?
C26 C21 P2 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
Cl3A C27A Cl4A 115.5(5) . . ?
Cl3A C27A H27A 108.4 . . ?
Cl3A C27A H27B 108.4 . . ?
Cl4A C27A H27A 108.4 . . ?
Cl4A C27A H27B 108.4 . . ?
H27A C27A H27B 107.5 . . ?
Cl3B C27B Cl4B 102.9(9) . . ?
Cl3B C27B H27C 111.2 . . ?
Cl3B C27B H27D 111.2 . . ?
Cl4B C27B H27C 111.2 . . ?
Cl4B C27B H27D 111.2 . . ?
H27C C27B H27D 109.1 . . ?
Cl3C C27C Cl4C 109.3(11) . . ?
Cl3C C27C H27E 109.8 . . ?
Cl3C C27C H27F 109.8 . . ?
Cl4C C27C H27E 109.8 . . ?
Cl4C C27C H27F 109.8 . . ?
H27E C27C H27F 108.3 . . ?

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
Pd1 P1 C1 C2 39.4(2) . . . . ?
Pd1 P1 C3 C4 88.1(2) . . . . ?
Pd1 P1 C3 C8 -88.2(3) . . . . ?
Pd1 P1 C9 C10 -174.0(2) . . . . ?
Pd1 P1 C9 C14 6.9(3) . . . . ?
Pd1 P2 C2 C1 40.6(2) . . . . ?
Pd1 P2 C15 C16 -174.3(2) . . . . ?
Pd1 P2 C15 C20 6.8(3) . . . . ?
Pd1 P2 C21 C22 79.7(3) . . . . ?
Pd1 P2 C21 C26 -98.6(3) . . . . ?
P1 C1 C2 P2 -50.0(2) . . . . ?
P1 C3 C4 C5 -176.3(2) . . . . ?
P1 C3 C8 C7 176.1(3) . . . . ?
P1 C9 C10 C11 -178.3(2) . . . . ?
P1 C9 C14 C13 178.0(3) . . . . ?
P2 C15 C16 C17 -179.5(2) . . . . ?
P2 C15 C20 C19 179.9(2) . . . . ?
P2 C21 C22 C23 179.7(3) . . . . ?
P2 C21 C26 C25 -179.7(3) . . . . ?
C1 P1 C3 C4 -33.2(3) . . . . ?
C1 P1 C3 C8 150.4(2) . . . . ?
C1 P1 C9 C10 -56.1(3) . . . . ?
C1 P1 C9 C14 124.7(3) . . . . ?
C2 P2 C15 C16 -56.8(3) . . . . ?
C2 P2 C15 C20 124.3(3) . . . . ?
C2 P2 C21 C22 -41.6(3) . . . . ?
C2 P2 C21 C26 140.1(3) . . . . ?
C3 P1 C1 C2 166.67(19) . . . . ?
C3 P1 C9 C10 56.6(3) . . . . ?
C3 P1 C9 C14 -122.6(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C3 C8 C7 -0.2(5) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C3 -0.1(5) . . . . ?
C8 C3 C4 C5 0.0(4) . . . . ?
C9 P1 C1 C2 -80.4(2) . . . . ?
C9 P1 C3 C4 -146.4(2) . . . . ?
C9 P1 C3 C8 37.3(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C9 C14 C13 -1.2(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C9 0.9(5) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C15 P2 C2 C1 -79.1(2) . . . . ?
C15 P2 C21 C22 -153.7(3) . . . . ?
C15 P2 C21 C26 28.0(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C18 C19 C20 C15 -1.6(5) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C21 P2 C2 C1 167.81(19) . . . . ?
C21 P2 C15 C16 55.5(3) . . . . ?
C21 P2 C15 C20 -123.4(2) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C21 C26 C25 1.9(5) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C23 C24 C25 C26 -2.2(6) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C26 C21 C22 C23 -2.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.281
_oxdiff_exptl_absorpt_empirical_full_min 0.306
####################################################################### 
# 
# 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_ZVD015
_database_code_depnum_ccdc_archive 'CCDC 2164960'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_ZVD015              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01629 Ang.  
RESPONSE: All tested crystals were multidomain. The best model for
 the studied crystal was obtained basing on two out of six major domains.
 However, the use of more domains provided poorer models or even did not
 provide resonable models at all.
;
_vrf_PLAT034_ZVD015              
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !  
RESPONSE: The structure was processed as a two-domain crystal. The Flack
 parameter is unreliable. The absolute structure parameter Flack (x)
 (classical fit) is 0.338(17) and cannot be further improved by domain
 inversion. Two likely reasons for the high Flack parameter are influence
 of minor domains or additional racemic twinning.
;
_vrf_PLAT094_ZVD015              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.22 Report
RESPONSE: A multidomain crystal was used. The best model for the studied
 crystal was obtained basing on two major domains. The problem is the result
 of omitting other major and minor domains. However, the use of more domains
 provided even poorer models or even did not provide resonable models at all.
;
_vrf_PLAT918_ZVD015              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .         24 Check 
RESPONSE: The structure was processed as a two-domain crystal,
 which resulted in many reflections with I(obs) much smaller I(calc).
 Removing these reflections provided a worse model.
;
_vrf_PLAT939_ZVD015              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      24.90 Check 
RESPONSE: This is due to the presence of many reflections with
 I(obs) much smaller I(calc). See alert PLAT918.
;
# end Validation Reply Form
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 D16 Br2 Ni P2'
_chemical_formula_sum            'C30 H16 D16 Br2 Ni P2'
_chemical_formula_weight         689.12
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H16 D16 Br2 Ni P2'
_chemical_oxdiff_usercomment     ZVD015
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'
D D 0.0000 0.0000 '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'
Ni Ni -3.0029 0.5091 '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'

_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                   11.38816(10)
_cell_length_b                   16.66903(18)
_cell_length_c                   14.84741(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.9150(8)
_cell_angle_gamma                90
_cell_volume                     2816.90(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62741
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.9710
_cell_measurement_theta_min      2.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0229
0 -1 0 0.0495
1 0 1 0.0669
-1 -2 -2 0.0650
-2 0 1 0.0611
-1 0 1 0.0721
1 0 0 0.0583
1 0 -1 0.0763
-1 0 0 0.0607
-1 -1 -2 0.0752
1 -2 0 0.0655
-1 0 -1 0.0738
2 0 -1 0.0686
-2 1 0 0.0596
-1 -2 2 0.0928

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0146 0.9991 0.0082 -0.0487 0.0779 -0.0091
-0.0146 -0.9991 -0.0082 0.0487 -0.0779 0.0091
0.9761 -0.0520 1.0416 0.1284 0.0684 -0.0945
-0.9840 -1.9324 -2.0601 -0.1133 -0.2791 0.0807
-2.0165 0.0630 0.9233 -0.0096 0.0277 0.2848
-1.0190 0.0246 0.9627 0.0364 0.0413 0.1584
0.9976 -0.0383 0.0394 0.0460 0.0136 -0.1265
1.0190 -0.0246 -0.9627 -0.0364 -0.0413 -0.1584
-0.9976 0.0383 -0.0394 -0.0460 -0.0136 0.1265
-0.9694 -0.9333 -2.0519 -0.1621 -0.2012 0.0717
0.9683 -2.0365 0.0231 0.1435 -0.1423 -0.1083
-0.9761 0.0520 -1.0416 -0.1284 -0.0684 0.0945
2.0165 -0.0630 -0.9233 0.0096 -0.0277 -0.2848
-1.9805 1.0757 -0.0707 -0.1407 0.0508 0.2438
-1.0697 -1.9873 1.9485 0.2163 -0.0598 0.2085

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0055
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13566
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.438
_diffrn_reflns_theta_min         3.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -74.15   0.35    0.80    --  -48.26-125.00  84.00  131
  2  ω   -120.00 -58.75   0.35    0.80    --  -48.26-147.00 -81.00  175
  3  ω   -102.00 -25.00   0.35    0.80    --  -48.26 147.00 -31.00  220
  4  ω    -86.00 -13.90   0.35    0.80    --  -48.26 125.00 162.00  206
  5  ω     46.00 107.25   0.35    0.80    --   48.26-147.00 -81.00  175
  6  ω     34.00  93.85   0.35    0.80    --   48.26-125.00  84.00  171
  7  ω    -85.00 -18.85   0.35    4.00    --  -90.00 125.00 162.00  189
  8  ω   -161.00 -91.70   0.35    4.00    --  -90.00-125.00  84.00  198
  9  ω   -129.00-103.80   0.35    4.00    --  -90.00-147.00 -81.00   72
 10  ω    -88.00 -62.80   0.35    4.00    --  -90.00 147.00 -31.00   72
 11  ω     99.00 124.20   0.35    4.00    --  111.50 147.00 -31.00   72
 12  ω     64.00  92.00   0.35    4.00    --  111.50-125.00  84.00   80
 13  ω    112.00 136.85   0.35    4.00    --  111.50 125.00 162.00   71
 14  ω     89.00 125.75   0.35    4.00    --  111.50-147.00 -81.00  105
 15  ω    -26.00  25.10   0.35    0.80    --  -48.26  19.00-180.00  146
 16  ω   -120.00 -74.85   0.35    0.80    --  -48.26-125.00 -90.00  129
 17  ω   -120.00 -94.80   0.35    0.80    --  -48.26-125.00 -60.00   72
 18  ω    -26.00  25.10   0.35    0.80    --  -48.26  19.00  90.00  146
 19  ω   -120.00 -74.15   0.35    0.80    --  -48.26-125.00-180.00  131
 20  ω    -24.00  25.00   0.35    0.80    --  -48.26  19.00 -90.00  140
 21  ω    -25.00  12.10   0.35    0.80    --  -48.26  19.00-120.00  106
 22  ω    -21.00  24.15   0.35    0.80    --  -48.26  19.00   0.00  129
 23  ω   -131.00 -79.90   0.35    4.00    --  -90.00 -30.00 -30.00  146
 24  ω    -48.00 -20.00   0.35    4.00    --  -90.00  45.00 -60.00   80
 25  ω    -51.00 -19.85   0.35    4.00    --  -90.00  45.00 -30.00   89
 26  ω     83.00 108.20   0.35    4.00    --  111.50-119.00 107.78   72
 27  ω     72.00 107.00   0.35    4.00    --  111.50-109.00 153.48  100
 28  ω    135.00 175.25   0.35    4.00    --  111.50  30.00 120.00  115
 29  ω     44.00  70.25   0.35    4.00    --  111.50-119.00 107.78   75
 30  ω     81.00 106.20   0.35    4.00    --  111.50-104.00 -85.53   72
 31  ω     42.00  69.30   0.35    4.00    --  111.50-109.00 153.48   78
 32  ω     40.00  66.25   0.35    4.00    --  111.50 -78.00 -86.83   75
 33  ω     62.00  88.25   0.35    4.00    --  111.50-147.00 -81.00   75
 34  ω    115.00 155.25   0.35    4.00    --  111.50  61.00 150.00  115
 35  ω     40.00  69.05   0.35    4.00    --  111.50 -61.00  60.00   83
 36  ω     41.00  67.25   0.35    4.00    --  111.50 -61.00 120.00   75
 37  ω     41.00  66.20   0.35    4.00    --  111.50 -86.00 -99.04   72
 38  ω     93.00 119.25   0.35    4.00    --  111.50 -86.00 -99.04   75
 39  ω    110.00 175.80   0.35    4.00    --  111.50  30.00   0.00  188
 40  ω     40.00 103.00   0.35    4.00    --  111.50-102.00  32.84  180
 41  ω     90.00 123.25   0.35    4.00    --  111.50  77.00 120.00   95
 42  ω    146.00 175.75   0.35    4.00    --  111.50  77.00 120.00   85
 43  ω     43.00  74.15   0.35    4.00    --  111.50 -87.00  67.73   89
 44  ω    110.00 136.25   0.35    4.00    --  111.50 -87.00  67.73   75
 45  ω    118.00 177.15   0.35    4.00    --  111.50  45.00 -60.00  169
 46  ω     40.00 109.30   0.35    4.00    --  111.50-125.00-120.00  198
 47  ω     43.00  69.25   0.35    4.00    --  111.50 -61.00   0.00   75
 48  ω     95.00 137.00   0.35    4.00    --  111.50 125.00   0.00  120
 49  ω    138.00 164.25   0.35    4.00    --  111.50 125.00   0.00   75
 50  ω     41.00 104.00   0.35    4.00    --  111.50 -98.00   4.69  180
 51  ω     66.00 109.75   0.35    4.00    --  111.50-125.00-150.00  125
 52  ω     52.00 129.00   0.35    4.00    --  111.50-150.00 169.70  220
 53  ω     57.00 102.15   0.35    4.00    --  111.50-125.00  90.00  129
 54  ω     52.00 109.05   0.35    4.00    --  111.50-125.00 -90.00  163
 55  ω    109.00 156.25   0.35    4.00    --  111.50 125.00 -60.00  135
 56  ω     42.00  92.05   0.35    4.00    --  111.50  -1.00 159.12  143
 57  ω     40.00  69.05   0.35    4.00    --  111.50 -77.00-150.00   83
 58  ω     68.00  94.25   0.35    4.00    --  111.50-163.00  87.21   75
 59  ω    112.80 137.65   0.35    4.00    --  111.50-163.00  87.21   71
 60  ω     41.00  67.25   0.35    4.00    --  111.50 -95.00 -90.00   75
 61  ω     74.00 103.75   0.35    4.00    --  111.50 -95.00 -90.00   85
 62  ω     64.00 104.25   0.35    4.00    --  111.50 -95.00 150.00  115
 63  ω     97.00 142.85   0.35    4.00    --  111.50  61.00   0.00  131
 64  ω     41.00  75.30   0.35    4.00    --  111.50 -77.00 -30.00   98
 65  ω     92.00 117.20   0.35    4.00    --  111.50  77.00 -90.00   72
 66  ω    136.00 177.30   0.35    4.00    --  111.50  77.00 -90.00  118
 67  ω     48.00  75.30   0.35    4.00    --  111.50 -77.00 -90.00   78
 68  ω     58.00  87.75   0.35    4.00    --  111.50 -77.00   0.00   85
 69  ω     50.00  76.25   0.35    4.00    --  111.50 -95.00-150.00   75
 70  ω     41.00  68.30   0.35    4.00    --  111.50 -61.00-120.00   78
 71  ω    151.75 178.00   0.35    4.00    --  111.50  30.00-120.00   75
 72  ω    137.00 177.25   0.35    4.00    --  111.50  15.00 150.00  115
 73  ω     45.00  71.25   0.35    4.00    --  111.50 -77.00  60.00   75
 74  ω     44.00  77.25   0.35    4.00    --  111.50 -77.00 150.00   95
 75  ω     90.00 118.00   0.35    4.00    --  111.50  77.00-120.00   80
 76  ω    133.00 164.85   0.35    4.00    --  111.50  77.00-120.00   91
 77  ω     73.00 109.75   0.35    4.00    --  111.50-125.00 150.00  105
 78  ω    125.00 177.15   0.35    4.00    --  111.50 125.00-120.00  149
 79  ω     40.00  65.20   0.35    4.00    --  111.50 -61.00  30.00   72
 80  ω     42.00  71.75   0.35    4.00    --  111.50 -77.00-120.00   85
 81  ω     69.00  96.30   0.35    4.00    --  111.50 -95.00-180.00   78
 82  ω     52.00  78.25   0.35    4.00    --  111.50-125.00 120.00   75
 83  ω    110.00 136.25   0.35    4.00    --  111.50  45.00-120.00   75
 84  ω    104.00 137.25   0.35    4.00    --  111.50  61.00 120.00   95
 85  ω    147.00 173.25   0.35    4.00    --  111.50  61.00 120.00   75
 86  ω    101.00 146.15   0.35    4.00    --  111.50 125.00  90.00  129
 87  ω    151.00 177.25   0.35    4.00    --  111.50 125.00  90.00   75
 88  ω     99.00 146.25   0.35    4.00    --  111.50 125.00 -27.80  135
 89  ω    148.00 172.85   0.35    4.00    --  111.50  77.00 -60.00   71
 90  ω     45.00  71.25   0.35    4.00    --  111.50 -77.00-180.00   75
 91  ω     43.00  86.75   0.35    4.00    --  111.50 -95.00-120.00  125
 92  ω     47.00 104.05   0.35    4.00    --  111.50 -95.00 -60.00  163
 93  ω     47.00  94.25   0.35    4.00    --  111.50 -95.00 -30.00  135
 94  ω     76.00 103.30   0.35    4.00    --  111.50 -95.00  30.00   78
 95  ω     75.00 101.25   0.35    4.00    --  111.50-125.00 -60.00   75
 96  ω    101.00 134.25   0.35    4.00    --  111.50  45.00 -90.00   95
 97  ω    135.00 161.25   0.35    4.00    --  111.50  15.00-150.00   75
 98  ω    101.00 153.15   0.35    4.00    --  111.50  15.00 -60.00  149
 99  ω    131.00 157.25   0.35    4.00    --  111.50 125.00-150.00   75
100  ω     95.00 149.25   0.35    4.00    --  111.50  77.00  90.00  155
101  ω     96.00 136.25   0.35    4.00    --  111.50  76.00  34.07  115
102  ω    141.00 165.85   0.35    4.00    --  111.50  76.00  34.07   71
103  ω    101.00 132.15   0.35    4.00    --  111.50 -79.00   8.29   89
104  ω     85.00 111.25   0.35    4.00    --  111.50 -83.00 -96.57   75
105  ω     99.00 125.25   0.35    4.00    --  111.50 -87.00 178.82   75
106  ω     44.00  70.25   0.35    4.00    --  111.50 -61.00 -30.00   75
107  ω     27.00 119.75   0.35    0.80    --   48.76  77.00  90.00  265
108  ω     27.00 119.75   0.35    0.80    --   48.76  77.00 -60.00  265
109  ω     35.00 119.70   0.35    0.80    --   48.76  57.00  30.00  242
110  ω     27.00 119.75   0.35    0.80    --   48.76  77.00 150.00  265
111  ω     27.00 119.75   0.35    0.80    --   48.76  77.00  30.00  265
112  ω     35.00 115.85   0.35    0.80    --   48.76  57.00 -90.00  231
113  ω     27.00 119.75   0.35    0.80    --   48.76  77.00-150.00  265
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409358000
_diffrn_orient_matrix_UB_12      -0.0500574000
_diffrn_orient_matrix_UB_13      0.0824068000
_diffrn_orient_matrix_UB_21      0.0143406000
_diffrn_orient_matrix_UB_22      0.0773511000
_diffrn_orient_matrix_UB_23      0.0560729000
_diffrn_orient_matrix_UB_31      -0.1281936000
_diffrn_orient_matrix_UB_32      -0.0074434000
_diffrn_orient_matrix_UB_33      0.0290191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                13509
_reflns_number_total             13566
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.053
_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)+(0.1186P)²+4.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.593(2)
 0.407(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {D23A,D23B,D23C} of C23, All C(H,H) groups
 At 1.5 times of:
  {D46A,D46B,D46C} of C46, {D30A,D30B,D30C} of C30, {D39A,D39B,D39C} of C39,
  {D53A,D53B,D53C} of C53, {D16A,D16B,D16C} of C16, {D9A,D9B,D9C} of C9, {D60A,
  D60B,D60C} of C60
3.a Secondary CH2 refined with riding coordinates:
 C1(D1A,D1B), C2(D2A,D2B), C31(D31A,D31B), C32(D32A,D32B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58),
  C59(H59)
3.c Idealised Me refined as rotating group:
 C9(D9A,D9B,D9C), C16(D16A,D16B,D16C), C23(D23A,D23B,D23C), C30(D30A,D30B,
 D30C), C39(D39A,D39B,D39C), C46(D46A,D46B,D46C), C53(D53A,D53B,D53C), C60(D60A,
 D60B,D60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31034(9) -0.04269(6) 0.51675(7) 0.0360(2) Uani 1 1 d . . . . .
Br2 Br 0.01795(8) -0.06395(5) 0.46022(6) 0.0300(2) Uani 1 1 d . . . . .
Ni1 Ni 0.15052(12) 0.04087(9) 0.49203(9) 0.0232(3) Uani 1 1 d . . . . .
P1 P 0.26194(19) 0.14349(14) 0.52515(14) 0.0258(4) Uani 1 1 d . . . . .
P2 P 0.00826(19) 0.12505(14) 0.46801(15) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.1656(8) 0.2319(7) 0.5325(6) 0.0317(18) Uani 1 1 d . . . . .
D1A D 0.127331 0.232903 0.591354 0.038 Uiso 1 1 calc R U . . .
D1B D 0.211933 0.281768 0.526432 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0731(8) 0.2256(6) 0.4557(6) 0.0315(19) Uani 1 1 d . . . . .
D2A D 0.109808 0.231067 0.396535 0.038 Uiso 1 1 calc R U . . .
D2B D 0.012536 0.267718 0.461201 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3586(8) 0.1714(6) 0.4338(6) 0.0285(18) Uani 1 1 d . . . . .
C4 C 0.4327(8) 0.2391(6) 0.4381(7) 0.0325(19) Uani 1 1 d . . . . .
C5 C 0.5003(9) 0.2526(8) 0.3631(8) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.552089 0.297269 0.363776 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4954(9) 0.2043(8) 0.2883(7) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.543510 0.215775 0.238817 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4214(10) 0.1397(8) 0.2849(7) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.417073 0.106950 0.232596 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3528(9) 0.1220(7) 0.3575(7) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.302285 0.076643 0.355623 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4456(9) 0.2954(7) 0.5178(7) 0.038(2) Uani 1 1 d . . . . .
D9A D 0.525376 0.317592 0.520604 0.057 Uiso 1 1 calc R U . . .
D9B D 0.431346 0.265877 0.573428 0.057 Uiso 1 1 calc R U . . .
D9C D 0.388611 0.339183 0.510923 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3469(10) 0.1358(6) 0.6319(6) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.4629(10) 0.1141(7) 0.6420(7) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.5130(11) 0.1072(8) 0.7302(7) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.591011 0.087874 0.738975 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4479(13) 0.1285(7) 0.8035(7) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.484791 0.129276 0.861853 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3320(14) 0.1485(7) 0.7938(7) 0.049(3) Uani 1 1 d . . . . .
H14 H 0.287641 0.159284 0.845537 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2791(11) 0.1531(6) 0.7090(7) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.198605 0.167562 0.701801 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5418(10) 0.0923(8) 0.5680(8) 0.042(2) Uani 1 1 d . . . . .
D16A D 0.498738 0.058961 0.523722 0.063 Uiso 1 1 calc R U . . .
D16B D 0.609430 0.062324 0.592915 0.063 Uiso 1 1 calc R U . . .
D16C D 0.569190 0.141207 0.538750 0.063 Uiso 1 1 calc R U . . .
C17 C -0.0923(11) 0.1046(6) 0.3724(7) 0.039(2) Uani 1 1 d . . . . .
C18 C -0.0629(15) 0.1118(8) 0.2834(8) 0.054(3) Uani 1 1 d . . . . .
C19 C -0.1497(16) 0.0937(8) 0.2167(10) 0.059(4) Uani 1 1 d . . . . .
H19 H -0.131434 0.097717 0.154873 0.071 Uiso 1 1 calc R U . . .
C20 C -0.2594(15) 0.0707(10) 0.2395(11) 0.070(5) Uani 1 1 d . . . . .
H20 H -0.316714 0.060741 0.192869 0.084 Uiso 1 1 calc R U . . .
C21 C -0.2913(14) 0.0610(9) 0.3298(11) 0.063(4) Uani 1 1 d . . . . .
H21 H -0.367188 0.042796 0.344809 0.075 Uiso 1 1 calc R U . . .
C22 C -0.2088(12) 0.0789(9) 0.3935(10) 0.053(3) Uani 1 1 d . . . . .
H22 H -0.228184 0.074262 0.454983 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0543(16) 0.1353(9) 0.2578(9) 0.060(4) Uani 1 1 d . . . . .
D23A D 0.111584 0.119032 0.305014 0.072 Uiso 1 1 calc R U . . .
D23B D 0.057209 0.193658 0.250134 0.072 Uiso 1 1 calc R U . . .
D23C D 0.073024 0.109091 0.200975 0.072 Uiso 1 1 calc R U . . .
C24 C -0.0778(8) 0.1373(6) 0.5693(6) 0.0287(18) Uani 1 1 d . . . . .
C25 C -0.1646(9) 0.1966(6) 0.5772(7) 0.036(2) Uani 1 1 d . . . . .
C26 C -0.2150(9) 0.2053(7) 0.6604(8) 0.039(2) Uani 1 1 d . . . . .
H26 H -0.272892 0.245708 0.667203 0.047 Uiso 1 1 calc R U . . .
C27 C -0.1849(10) 0.1580(8) 0.7336(8) 0.041(2) Uani 1 1 d . . . . .
H27 H -0.221122 0.165756 0.789635 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1005(11) 0.0988(7) 0.7239(7) 0.040(2) Uani 1 1 d . . . . .
H28 H -0.078832 0.065363 0.773469 0.048 Uiso 1 1 calc R U . . .
C29 C -0.0485(9) 0.0887(6) 0.6426(6) 0.0305(19) Uani 1 1 d . . . . .
H29 H 0.008510 0.047631 0.636377 0.037 Uiso 1 1 calc R U . . .
C30 C -0.2097(9) 0.2490(6) 0.5003(9) 0.040(2) Uani 1 1 d . . . . .
D30A D -0.183204 0.304279 0.510230 0.061 Uiso 1 1 calc R U . . .
D30B D -0.295796 0.247476 0.497289 0.061 Uiso 1 1 calc R U . . .
D30C D -0.179398 0.229018 0.443471 0.061 Uiso 1 1 calc R U . . .
Br3 Br 0.23481(10) 0.54722(7) 0.04015(8) 0.0427(3) Uani 1 1 d . . . . .
Br4 Br 0.50740(9) 0.56893(6) -0.04696(6) 0.0333(2) Uani 1 1 d . . . . .
Ni2 Ni 0.38973(13) 0.46417(9) 0.00084(9) 0.0245(3) Uani 1 1 d . . . . .
P3 P 0.2835(2) 0.36081(14) 0.03512(15) 0.0266(4) Uani 1 1 d . . . . .
P4 P 0.5327(2) 0.38040(14) -0.01910(14) 0.0255(4) Uani 1 1 d . . . . .
C31 C 0.3802(10) 0.2735(6) 0.0428(7) 0.035(2) Uani 1 1 d . . . . .
D31A D 0.422936 0.272509 0.101931 0.042 Uiso 1 1 calc R U . . .
D31B D 0.333812 0.223491 0.036219 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4661(9) 0.2805(5) -0.0328(6) 0.0312(19) Uani 1 1 d . . . . .
D32A D 0.424779 0.275746 -0.092292 0.037 Uiso 1 1 calc R U . . .
D32B D 0.526876 0.238114 -0.027637 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1823(8) 0.3337(6) -0.0576(6) 0.0309(19) Uani 1 1 d . . . . .
C34 C 0.1128(9) 0.2633(7) -0.0608(7) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.0463(11) 0.2475(7) -0.1380(8) 0.043(2) Uani 1 1 d . . . . .
H35 H -0.001096 0.200638 -0.140500 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0467(11) 0.2991(8) -0.2136(7) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.000118 0.287063 -0.266162 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1162(10) 0.3676(8) -0.2100(7) 0.041(2) Uani 1 1 d . . . . .
H37 H 0.118170 0.402325 -0.260600 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1825(10) 0.3853(7) -0.1330(7) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.228731 0.432734 -0.130794 0.043 Uiso 1 1 calc R U . . .
C39 C 0.1074(10) 0.2047(7) 0.0173(8) 0.041(2) Uani 1 1 d . . . . .
D39A D 0.026230 0.186507 0.023511 0.061 Uiso 1 1 calc R U . . .
D39B D 0.134659 0.231269 0.073015 0.061 Uiso 1 1 calc R U . . .
D39C D 0.157809 0.158426 0.005676 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2114(10) 0.3675(7) 0.1427(6) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.0928(10) 0.3859(7) 0.1544(7) 0.038(2) Uani 1 1 d . . . . .
C42 C 0.0576(13) 0.3937(7) 0.2445(8) 0.045(3) Uani 1 1 d . . . . .
H42 H -0.022980 0.403638 0.254704 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1322(13) 0.3878(6) 0.3165(7) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.103939 0.394083 0.375544 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2508(14) 0.3725(8) 0.3042(7) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.304163 0.369026 0.354573 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2901(10) 0.3623(7) 0.2173(6) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.370797 0.351669 0.208291 0.044 Uiso 1 1 calc R U . . .
C46 C 0.0029(10) 0.4001(8) 0.0801(8) 0.046(3) Uani 1 1 d . . . . .
D46A D -0.071777 0.415621 0.106010 0.069 Uiso 1 1 calc R U . . .
D46B D -0.008156 0.350795 0.044853 0.069 Uiso 1 1 calc R U . . .
D46C D 0.029850 0.443120 0.040827 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6347(11) 0.3987(6) -0.1093(7) 0.036(2) Uani 1 1 d . . . . .
C48 C 0.5996(12) 0.3957(7) -0.1996(7) 0.041(3) Uani 1 1 d . . . . .
C49 C 0.6865(14) 0.4131(8) -0.2641(8) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.665462 0.410673 -0.326551 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7972(13) 0.4327(8) -0.2386(9) 0.051(3) Uani 1 1 d . . . . .
H50 H 0.853573 0.442164 -0.283219 0.062 Uiso 1 1 calc R U . . .
C51 C 0.8309(12) 0.4396(8) -0.1468(9) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.908293 0.455470 -0.128777 0.060 Uiso 1 1 calc R U . . .
C52 C 0.7485(12) 0.4225(7) -0.0840(8) 0.045(3) Uani 1 1 d . . . . .
H52 H 0.769548 0.426991 -0.021725 0.054 Uiso 1 1 calc R U . . .
C53 C 0.4784(13) 0.3728(9) -0.2316(7) 0.051(3) Uani 1 1 d . . . . .
D53A D 0.463077 0.394222 -0.292281 0.076 Uiso 1 1 calc R U . . .
D53B D 0.421144 0.394955 -0.190478 0.076 Uiso 1 1 calc R U . . .
D53C D 0.471569 0.314212 -0.232846 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6203(8) 0.3733(6) 0.0869(6) 0.0277(17) Uani 1 1 d . . . . .
C55 C 0.7031(8) 0.3121(6) 0.1050(6) 0.0313(19) Uani 1 1 d . . . . .
C56 C 0.7581(8) 0.3109(6) 0.1904(7) 0.033(2) Uani 1 1 d . . . . .
H56 H 0.816188 0.271326 0.203748 0.039 Uiso 1 1 calc R U . . .
C57 C 0.7301(10) 0.3659(7) 0.2562(6) 0.034(2) Uani 1 1 d . . . . .
H57 H 0.766229 0.362403 0.314620 0.041 Uiso 1 1 calc R U . . .
C58 C 0.6496(9) 0.4258(7) 0.2367(6) 0.0322(19) Uani 1 1 d . . . . .
H58 H 0.632455 0.464488 0.281320 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5934(8) 0.4299(6) 0.1523(5) 0.0275(17) Uani 1 1 d . . . . .
H59 H 0.537303 0.470872 0.139344 0.033 Uiso 1 1 calc R U . . .
C60 C 0.7398(9) 0.2486(6) 0.0387(7) 0.037(2) Uani 1 1 d . . . . .
D60A D 0.824621 0.239431 0.045707 0.056 Uiso 1 1 calc R U . . .
D60B D 0.720770 0.266730 -0.022837 0.056 Uiso 1 1 calc R U . . .
D60C D 0.697814 0.198565 0.050408 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3115(17) . ?
Br2 Ni1 2.3468(17) . ?
Ni1 P1 2.176(3) . ?
Ni1 P2 2.164(3) . ?
P1 C1 1.843(11) . ?
P1 C3 1.835(9) . ?
P1 C10 1.834(10) . ?
P2 C2 1.843(11) . ?
P2 C17 1.826(11) . ?
P2 C24 1.834(9) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C1 C2 1.529(13) . ?
C2 D2A 0.9900 . ?
C2 D2B 0.9900 . ?
C3 C4 1.410(14) . ?
C3 C8 1.400(14) . ?
C4 C5 1.393(14) . ?
C4 C9 1.514(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(14) . ?
C8 H8 0.9500 . ?
C9 D9A 0.9800 . ?
C9 D9B 0.9800 . ?
C9 D9C 0.9800 . ?
C10 C11 1.372(17) . ?
C10 C15 1.432(15) . ?
C11 C12 1.415(15) . ?
C11 C16 1.487(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(17) . ?
C15 H15 0.9500 . ?
C16 D16A 0.9800 . ?
C16 D16B 0.9800 . ?
C16 D16C 0.9800 . ?
C17 C18 1.378(17) . ?
C17 C22 1.44(2) . ?
C18 C19 1.41(2) . ?
C18 C23 1.45(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.36(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.41(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.344(19) . ?
C22 H22 0.9500 . ?
C23 D23A 0.9800 . ?
C23 D23B 0.9800 . ?
C23 D23C 0.9800 . ?
C24 C25 1.406(14) . ?
C24 C29 1.389(14) . ?
C25 C26 1.387(15) . ?
C25 C30 1.513(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(14) . ?
C29 H29 0.9500 . ?
C30 D30A 0.9800 . ?
C30 D30B 0.9800 . ?
C30 D30C 0.9800 . ?
Br3 Ni2 2.3320(19) . ?
Br4 Ni2 2.3265(18) . ?
Ni2 P3 2.176(3) . ?
Ni2 P4 2.173(3) . ?
P3 C31 1.826(11) . ?
P3 C33 1.822(10) . ?
P3 C40 1.823(10) . ?
P4 C32 1.838(10) . ?
P4 C47 1.828(10) . ?
P4 C54 1.838(9) . ?
C31 D31A 0.9900 . ?
C31 D31B 0.9900 . ?
C31 C32 1.519(14) . ?
C32 D32A 0.9900 . ?
C32 D32B 0.9900 . ?
C33 C34 1.415(14) . ?
C33 C38 1.412(15) . ?
C34 C35 1.378(16) . ?
C34 C39 1.519(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.414(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(15) . ?
C38 H38 0.9500 . ?
C39 D39A 0.9800 . ?
C39 D39B 0.9800 . ?
C39 D39C 0.9800 . ?
C40 C41 1.402(17) . ?
C40 C45 1.403(15) . ?
C41 C42 1.415(14) . ?
C41 C46 1.499(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.39(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(15) . ?
C45 H45 0.9500 . ?
C46 D46A 0.9800 . ?
C46 D46B 0.9800 . ?
C46 D46C 0.9800 . ?
C47 C48 1.387(16) . ?
C47 C52 1.395(19) . ?
C48 C49 1.429(17) . ?
C48 C53 1.49(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.35(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.41(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(17) . ?
C52 H52 0.9500 . ?
C53 D53A 0.9800 . ?
C53 D53B 0.9800 . ?
C53 D53C 0.9800 . ?
C54 C55 1.409(14) . ?
C54 C59 1.397(13) . ?
C55 C56 1.396(14) . ?
C55 C60 1.514(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.379(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(13) . ?
C59 H59 0.9500 . ?
C60 D60A 0.9800 . ?
C60 D60B 0.9800 . ?
C60 D60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 94.65(7) . . ?
P1 Ni1 Br1 89.29(8) . . ?
P1 Ni1 Br2 175.54(10) . . ?
P2 Ni1 Br1 176.53(10) . . ?
P2 Ni1 Br2 88.66(8) . . ?
P2 Ni1 P1 87.43(10) . . ?
C1 P1 Ni1 107.4(3) . . ?
C3 P1 Ni1 113.1(3) . . ?
C3 P1 C1 102.4(4) . . ?
C10 P1 Ni1 115.3(3) . . ?
C10 P1 C1 107.6(5) . . ?
C10 P1 C3 110.1(4) . . ?
C2 P2 Ni1 107.8(3) . . ?
C17 P2 Ni1 117.0(4) . . ?
C17 P2 C2 109.6(5) . . ?
C17 P2 C24 108.7(5) . . ?
C24 P2 Ni1 110.8(3) . . ?
C24 P2 C2 101.9(4) . . ?
P1 C1 D1A 110.3 . . ?
P1 C1 D1B 110.3 . . ?
D1A C1 D1B 108.5 . . ?
C2 C1 P1 107.3(7) . . ?
C2 C1 D1A 110.3 . . ?
C2 C1 D1B 110.3 . . ?
P2 C2 D2A 110.8 . . ?
P2 C2 D2B 110.8 . . ?
C1 C2 P2 104.9(7) . . ?
C1 C2 D2A 110.8 . . ?
C1 C2 D2B 110.8 . . ?
D2A C2 D2B 108.8 . . ?
C4 C3 P1 122.9(7) . . ?
C8 C3 P1 115.9(8) . . ?
C8 C3 C4 121.3(9) . . ?
C3 C4 C9 125.0(9) . . ?
C5 C4 C3 116.1(10) . . ?
C5 C4 C9 118.9(10) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(11) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(9) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 120.3 . . ?
C7 C8 C3 119.5(11) . . ?
C7 C8 H8 120.3 . . ?
C4 C9 D9A 109.5 . . ?
C4 C9 D9B 109.5 . . ?
C4 C9 D9C 109.5 . . ?
D9A C9 D9B 109.5 . . ?
D9A C9 D9C 109.5 . . ?
D9B C9 D9C 109.5 . . ?
C11 C10 P1 126.2(8) . . ?
C11 C10 C15 120.6(9) . . ?
C15 C10 P1 113.2(8) . . ?
C10 C11 C12 118.6(11) . . ?
C10 C11 C16 125.9(9) . . ?
C12 C11 C16 115.3(11) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(10) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(11) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.2(12) . . ?
C14 C15 H15 120.4 . . ?
C11 C16 D16A 109.5 . . ?
C11 C16 D16B 109.5 . . ?
C11 C16 D16C 109.5 . . ?
D16A C16 D16B 109.5 . . ?
D16A C16 D16C 109.5 . . ?
D16B C16 D16C 109.5 . . ?
C18 C17 P2 124.3(11) . . ?
C18 C17 C22 119.3(12) . . ?
C22 C17 P2 116.4(9) . . ?
C17 C18 C19 118.0(16) . . ?
C17 C18 C23 121.9(13) . . ?
C19 C18 C23 120.1(13) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(15) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.5(13) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 121.7 . . ?
C22 C21 C20 116.6(16) . . ?
C22 C21 H21 121.7 . . ?
C17 C22 H22 118.6 . . ?
C21 C22 C17 122.7(14) . . ?
C21 C22 H22 118.6 . . ?
C18 C23 D23A 109.5 . . ?
C18 C23 D23B 109.5 . . ?
C18 C23 D23C 109.5 . . ?
D23A C23 D23B 109.5 . . ?
D23A C23 D23C 109.5 . . ?
D23B C23 D23C 109.5 . . ?
C25 C24 P2 122.9(8) . . ?
C29 C24 P2 117.2(7) . . ?
C29 C24 C25 119.8(9) . . ?
C24 C25 C30 124.4(10) . . ?
C26 C25 C24 117.4(10) . . ?
C26 C25 C30 118.2(10) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 122.9(11) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.7(10) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(11) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(10) . . ?
C28 C29 H29 119.4 . . ?
C25 C30 D30A 109.5 . . ?
C25 C30 D30B 109.5 . . ?
C25 C30 D30C 109.5 . . ?
D30A C30 D30B 109.5 . . ?
D30A C30 D30C 109.5 . . ?
D30B C30 D30C 109.5 . . ?
Br4 Ni2 Br3 94.54(7) . . ?
P3 Ni2 Br3 88.87(8) . . ?
P3 Ni2 Br4 175.12(10) . . ?
P4 Ni2 Br3 172.86(9) . . ?
P4 Ni2 Br4 89.94(8) . . ?
P4 Ni2 P3 87.02(10) . . ?
C31 P3 Ni2 107.9(4) . . ?
C33 P3 Ni2 111.2(3) . . ?
C33 P3 C31 102.4(5) . . ?
C33 P3 C40 112.7(5) . . ?
C40 P3 Ni2 115.3(4) . . ?
C40 P3 C31 106.4(5) . . ?
C32 P4 Ni2 106.8(3) . . ?
C32 P4 C54 104.3(4) . . ?
C47 P4 Ni2 119.4(4) . . ?
C47 P4 C32 109.9(5) . . ?
C47 P4 C54 107.3(5) . . ?
C54 P4 Ni2 108.2(3) . . ?
P3 C31 D31A 110.3 . . ?
P3 C31 D31B 110.3 . . ?
D31A C31 D31B 108.5 . . ?
C32 C31 P3 107.2(7) . . ?
C32 C31 D31A 110.3 . . ?
C32 C31 D31B 110.3 . . ?
P4 C32 D32A 110.7 . . ?
P4 C32 D32B 110.7 . . ?
C31 C32 P4 105.1(7) . . ?
C31 C32 D32A 110.7 . . ?
C31 C32 D32B 110.7 . . ?
D32A C32 D32B 108.8 . . ?
C34 C33 P3 124.7(8) . . ?
C38 C33 P3 115.5(7) . . ?
C38 C33 C34 119.6(10) . . ?
C33 C34 C39 123.0(10) . . ?
C35 C34 C33 118.5(11) . . ?
C35 C34 C39 118.5(10) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(11) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(10) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(11) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.7(11) . . ?
C37 C38 H38 119.6 . . ?
C34 C39 D39A 109.5 . . ?
C34 C39 D39B 109.5 . . ?
C34 C39 D39C 109.5 . . ?
D39A C39 D39B 109.5 . . ?
D39A C39 D39C 109.5 . . ?
D39B C39 D39C 109.5 . . ?
C41 C40 P3 125.9(8) . . ?
C41 C40 C45 120.5(9) . . ?
C45 C40 P3 113.2(8) . . ?
C40 C41 C42 116.2(11) . . ?
C40 C41 C46 125.5(9) . . ?
C42 C41 C46 118.2(11) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 C41 123.6(13) . . ?
C43 C42 H42 118.2 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(10) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.2(12) . . ?
C45 C44 H44 120.4 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(11) . . ?
C44 C45 H45 119.7 . . ?
C41 C46 D46A 109.5 . . ?
C41 C46 D46B 109.5 . . ?
C41 C46 D46C 109.5 . . ?
D46A C46 D46B 109.5 . . ?
D46A C46 D46C 109.5 . . ?
D46B C46 D46C 109.5 . . ?
C48 C47 P4 122.2(10) . . ?
C48 C47 C52 120.4(10) . . ?
C52 C47 P4 117.2(8) . . ?
C47 C48 C49 117.2(12) . . ?
C47 C48 C53 123.3(10) . . ?
C49 C48 C53 119.5(10) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(11) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(11) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(14) . . ?
C52 C51 H51 121.0 . . ?
C47 C52 H52 119.2 . . ?
C51 C52 C47 121.7(12) . . ?
C51 C52 H52 119.2 . . ?
C48 C53 D53A 109.5 . . ?
C48 C53 D53B 109.5 . . ?
C48 C53 D53C 109.5 . . ?
D53A C53 D53B 109.5 . . ?
D53A C53 D53C 109.5 . . ?
D53B C53 D53C 109.5 . . ?
C55 C54 P4 123.4(7) . . ?
C59 C54 P4 115.3(7) . . ?
C59 C54 C55 121.2(8) . . ?
C54 C55 C60 125.5(9) . . ?
C56 C55 C54 117.5(9) . . ?
C56 C55 C60 117.0(9) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(10) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 119.9(9) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.5(9) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 120.4 . . ?
C58 C59 C54 119.3(9) . . ?
C58 C59 H59 120.4 . . ?
C55 C60 D60A 109.5 . . ?
C55 C60 D60B 109.5 . . ?
C55 C60 D60C 109.5 . . ?
D60A C60 D60B 109.5 . . ?
D60A C60 D60C 109.5 . . ?
D60B C60 D60C 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 C1 C2 -40.5(7) . . . . ?
Ni1 P1 C3 C4 175.8(7) . . . . ?
Ni1 P1 C3 C8 -2.9(8) . . . . ?
Ni1 P1 C10 C11 99.2(9) . . . . ?
Ni1 P1 C10 C15 -79.2(8) . . . . ?
Ni1 P2 C2 C1 -45.1(6) . . . . ?
Ni1 P2 C17 C18 -70.5(11) . . . . ?
Ni1 P2 C17 C22 109.0(9) . . . . ?
Ni1 P2 C24 C25 170.6(7) . . . . ?
Ni1 P2 C24 C29 -4.9(8) . . . . ?
P1 C1 C2 P2 52.9(7) . . . . ?
P1 C3 C4 C5 -179.6(7) . . . . ?
P1 C3 C4 C9 2.1(14) . . . . ?
P1 C3 C8 C7 178.9(8) . . . . ?
P1 C10 C11 C12 -176.7(8) . . . . ?
P1 C10 C11 C16 -0.3(16) . . . . ?
P1 C10 C15 C14 179.2(9) . . . . ?
P2 C17 C18 C19 179.8(9) . . . . ?
P2 C17 C18 C23 1.3(18) . . . . ?
P2 C17 C22 C21 -179.3(12) . . . . ?
P2 C24 C25 C26 -173.4(7) . . . . ?
P2 C24 C25 C30 9.2(14) . . . . ?
P2 C24 C29 C28 173.8(8) . . . . ?
C1 P1 C3 C4 60.6(9) . . . . ?
C1 P1 C3 C8 -118.0(8) . . . . ?
C1 P1 C10 C11 -141.0(9) . . . . ?
C1 P1 C10 C15 40.6(8) . . . . ?
C2 P2 C17 C18 52.5(11) . . . . ?
C2 P2 C17 C22 -128.0(9) . . . . ?
C2 P2 C24 C25 56.1(9) . . . . ?
C2 P2 C24 C29 -119.4(8) . . . . ?
C3 P1 C1 C2 78.8(7) . . . . ?
C3 P1 C10 C11 -30.2(11) . . . . ?
C3 P1 C10 C15 151.4(7) . . . . ?
C3 C4 C5 C6 0.8(15) . . . . ?
C4 C3 C8 C7 0.2(15) . . . . ?
C4 C5 C6 C7 0.3(17) . . . . ?
C5 C6 C7 C8 -1.2(17) . . . . ?
C6 C7 C8 C3 1.0(16) . . . . ?
C8 C3 C4 C5 -1.1(14) . . . . ?
C8 C3 C4 C9 -179.4(10) . . . . ?
C9 C4 C5 C6 179.2(10) . . . . ?
C10 P1 C1 C2 -165.2(6) . . . . ?
C10 P1 C3 C4 -53.6(9) . . . . ?
C10 P1 C3 C8 127.7(8) . . . . ?
C10 C11 C12 C13 -5.3(17) . . . . ?
C11 C10 C15 C14 0.7(15) . . . . ?
C11 C12 C13 C14 6.8(18) . . . . ?
C12 C13 C14 C15 -4.5(18) . . . . ?
C13 C14 C15 C10 0.7(17) . . . . ?
C15 C10 C11 C12 1.6(16) . . . . ?
C15 C10 C11 C16 178.0(10) . . . . ?
C16 C11 C12 C13 177.9(11) . . . . ?
C17 P2 C2 C1 -173.4(7) . . . . ?
C17 P2 C24 C25 -59.6(9) . . . . ?
C17 P2 C24 C29 124.9(8) . . . . ?
C17 C18 C19 C20 0.6(19) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C17 -2(2) . . . . ?
C22 C17 C18 C19 0.4(17) . . . . ?
C22 C17 C18 C23 -178.2(13) . . . . ?
C23 C18 C19 C20 179.2(14) . . . . ?
C24 P2 C2 C1 71.6(7) . . . . ?
C24 P2 C17 C18 163.2(10) . . . . ?
C24 P2 C17 C22 -17.4(11) . . . . ?
C24 C25 C26 C27 -1.0(15) . . . . ?
C25 C24 C29 C28 -1.9(15) . . . . ?
C25 C26 C27 C28 -0.1(16) . . . . ?
C26 C27 C28 C29 0.3(16) . . . . ?
C27 C28 C29 C24 0.7(16) . . . . ?
C29 C24 C25 C26 2.0(14) . . . . ?
C29 C24 C25 C30 -175.4(9) . . . . ?
C30 C25 C26 C27 176.6(10) . . . . ?
Ni2 P3 C31 C32 -39.5(7) . . . . ?
Ni2 P3 C33 C34 171.3(8) . . . . ?
Ni2 P3 C33 C38 -3.9(9) . . . . ?
Ni2 P3 C40 C41 101.9(10) . . . . ?
Ni2 P3 C40 C45 -70.3(9) . . . . ?
Ni2 P4 C32 C31 -46.9(7) . . . . ?
Ni2 P4 C47 C48 -66.0(10) . . . . ?
Ni2 P4 C47 C52 108.8(9) . . . . ?
Ni2 P4 C54 C55 165.3(7) . . . . ?
Ni2 P4 C54 C59 -10.2(8) . . . . ?
P3 C31 C32 P4 53.7(8) . . . . ?
P3 C33 C34 C35 -175.4(8) . . . . ?
P3 C33 C34 C39 5.0(15) . . . . ?
P3 C33 C38 C37 175.1(9) . . . . ?
P3 C40 C41 C42 -175.4(8) . . . . ?
P3 C40 C41 C46 2.7(17) . . . . ?
P3 C40 C45 C44 175.0(9) . . . . ?
P4 C47 C48 C49 178.4(8) . . . . ?
P4 C47 C48 C53 -3.7(15) . . . . ?
P4 C47 C52 C51 -178.4(10) . . . . ?
P4 C54 C55 C56 -176.0(7) . . . . ?
P4 C54 C55 C60 5.6(14) . . . . ?
P4 C54 C59 C58 175.7(8) . . . . ?
C31 P3 C33 C34 56.4(10) . . . . ?
C31 P3 C33 C38 -118.9(8) . . . . ?
C31 P3 C40 C41 -138.6(10) . . . . ?
C31 P3 C40 C45 49.1(9) . . . . ?
C32 P4 C47 C48 57.7(10) . . . . ?
C32 P4 C47 C52 -127.4(9) . . . . ?
C32 P4 C54 C55 51.9(9) . . . . ?
C32 P4 C54 C59 -123.6(7) . . . . ?
C33 P3 C31 C32 77.9(8) . . . . ?
C33 P3 C40 C41 -27.2(12) . . . . ?
C33 P3 C40 C45 160.5(8) . . . . ?
C33 C34 C35 C36 0.5(18) . . . . ?
C34 C33 C38 C37 -0.4(16) . . . . ?
C34 C35 C36 C37 0.1(19) . . . . ?
C35 C36 C37 C38 -0.9(18) . . . . ?
C36 C37 C38 C33 1.1(17) . . . . ?
C38 C33 C34 C35 -0.3(16) . . . . ?
C38 C33 C34 C39 -179.9(10) . . . . ?
C39 C34 C35 C36 -179.9(11) . . . . ?
C40 P3 C31 C32 -163.7(7) . . . . ?
C40 P3 C33 C34 -57.5(10) . . . . ?
C40 P3 C33 C38 127.3(8) . . . . ?
C40 C41 C42 C43 3.0(17) . . . . ?
C41 C40 C45 C44 2.3(17) . . . . ?
C41 C42 C43 C44 -0.7(18) . . . . ?
C42 C43 C44 C45 -1.0(18) . . . . ?
C43 C44 C45 C40 0.1(18) . . . . ?
C45 C40 C41 C42 -3.7(16) . . . . ?
C45 C40 C41 C46 174.4(11) . . . . ?
C46 C41 C42 C43 -175.3(11) . . . . ?
C47 P4 C32 C31 -177.7(7) . . . . ?
C47 P4 C54 C55 -64.6(9) . . . . ?
C47 P4 C54 C59 119.9(7) . . . . ?
C47 C48 C49 C50 -1.0(17) . . . . ?
C48 C47 C52 C51 -3.5(18) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C47 0.3(19) . . . . ?
C52 C47 C48 C49 3.8(16) . . . . ?
C52 C47 C48 C53 -178.4(11) . . . . ?
C53 C48 C49 C50 -178.9(12) . . . . ?
C54 P4 C32 C31 67.6(7) . . . . ?
C54 P4 C47 C48 170.5(9) . . . . ?
C54 P4 C47 C52 -14.6(10) . . . . ?
C54 C55 C56 C57 2.0(15) . . . . ?
C55 C54 C59 C58 0.1(14) . . . . ?
C55 C56 C57 C58 -2.7(17) . . . . ?
C56 C57 C58 C59 2.1(16) . . . . ?
C57 C58 C59 C54 -0.8(15) . . . . ?
C59 C54 C55 C56 -0.7(14) . . . . ?
C59 C54 C55 C60 -179.1(9) . . . . ?
C60 C55 C56 C57 -179.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 264.935
_oxdiff_exptl_absorpt_empirical_full_min 0.478
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.593(2) 45617 26036 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.407(2) 0 26036 nmt 0.9999 0.0016 0.0432 0.0040 -1.0007 -0.0055 -0.0100
0.0036 -0.9996

_twin_special_details            
;
Component 2 rotated by 179.7668° 
around [1.00 0.00 -0.00] (reciprocal) or [1.00 0.00 0.02] (direct)
;
####################################################################### 
# 
# 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_ZVD013
_database_code_depnum_ccdc_archive 'CCDC 2164958'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_ZVD013              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02238 Ang.  
RESPONSE: All tested crystals were multidomain. The best model for
 the studied crystal was obtained basing on four major domains. Since the
 structure has Br and Ni atoms, omitting minor domains results in somewhat
 poor data and many alerts. However, the use of more domains provided even
 poorer models.
;
_vrf_PLAT034_ZVD013              
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !  
RESPONSE: The structure was processed as a four-domain crystal. The Flack
 parameter is unreliable. The absolute structure parameter (classical fit)
 is 0.396(11) and cannot be further improved by domain inversion. Two
 likely reasons for the high Flack parameter are influence of minor
 domains or additional racemic twinning.
;
_vrf_PLAT918_ZVD013              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .         67 Check 
RESPONSE: The structure was processed as a four-domain crystal,
 which resulted in many reflections with I(obs) much smaller I(calc).
 Removing these reflections provided a worse model.
;
_vrf_PLAT939_ZVD013              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      50.34 Check 
RESPONSE: This is due to the presence of many reflections with
 I(obs) much smaller I(calc). See alert PLAT918.
;
# end Validation Reply Form
_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Br2 Ni P2'
_chemical_formula_sum            'C30 H32 Br2 Ni P2'
_chemical_formula_weight         673.02
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni C30 H36 Br2 P2'
_chemical_oxdiff_usercomment     ZVD013
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'
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                   11.39760(19)
_cell_length_b                   16.6937(3)
_cell_length_c                   14.8531(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.7332(17)
_cell_angle_gamma                90
_cell_volume                     2824.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22239
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6380
_cell_measurement_theta_min      3.9780
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.637
_exptl_absorpt_coefficient_mu    5.500
_exptl_absorpt_correction_T_max  0.16181
_exptl_absorpt_correction_T_min  0.05833
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12854
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.711
_diffrn_reflns_theta_min         3.985
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  23.00   0.40    2.20    --  -48.52  58.00-126.00  215
  2  ω   -120.00 -34.00   0.40    2.20    --  -48.52 -58.00  92.00  215
  3  ω     34.00 120.00   0.40    2.20    --   48.52  58.00-126.00  215
  4  ω    -23.00  63.00   0.40    2.20    --   48.52 -58.00  92.00  215
  5  ω   -161.00-111.80   0.40   12.00    --  -90.00 -58.00  92.00  123
  6  ω    -67.00 -41.80   0.40   12.00    --  -90.00  58.00-126.00   63
  7  ω    104.00 177.20   0.40   12.00    --  111.50  58.00-126.00  183
  8  ω     40.00  65.20   0.40   12.00    --  111.50 -58.00  92.00   63
  9  ω   -120.00 -94.80   0.40    2.20    --  -48.52-125.00 -60.00   63
 10  ω   -112.00 -78.80   0.40    2.20    --  -48.52-125.00-120.00   83
 11  ω    -24.00  21.20   0.40    2.20    --   48.52 -19.00 -90.00  113
 12  ω    -51.00 -21.00   0.40   12.00    --  -90.00  45.00  60.00   75
 13  ω     40.00  65.20   0.40   12.00    --  111.50 -61.00 150.00   63
 14  ω    103.00 150.20   0.40   12.00    --  111.50  15.00   0.00  118
 15  ω    126.00 174.00   0.40   12.00    --  111.50  45.00 150.00  120
 16  ω     56.00 104.00   0.40   12.00    --  111.50 -95.00  30.00  120
 17  ω     47.00  81.00   0.40   12.00    --  111.50 -69.00  26.14   85
 18  ω     66.00 106.00   0.40   12.00    --  111.50-104.00  95.99  100
 19  ω     41.00  82.20   0.40   12.00    --  111.50-125.00  30.00  103
 20  ω    104.80 178.00   0.40   12.00    --  111.50 109.00 106.80  183
 21  ω    125.00 165.00   0.40   12.00    --  111.50  45.00 173.20  100
 22  ω     45.00  72.20   0.40   12.00    --  111.50 -77.00  90.00   68
 23  ω     52.00 104.00   0.40   12.00    --  111.50 -98.00 -71.71  130
 24  ω     42.00  68.00   0.40   12.00    --  111.50 -61.00 120.00   65
 25  ω    110.00 177.20   0.40   12.00    --  111.50  45.00-150.00  168
 26  ω     46.00  97.20   0.40   12.00    --  111.50 -77.00 150.00  128
 27  ω    112.00 138.00   0.40   12.00    --  111.50 125.00 -30.00   65
 28  ω    141.00 169.00   0.40   12.00    --  111.50 125.00 -30.00   70
 29  ω     44.00  70.00   0.40   12.00    --  111.50 -77.00  30.00   65
 30  ω     80.00 106.00   0.40   12.00    --  111.50 -88.00 136.05   65
 31  ω     41.00  74.20   0.40   12.00    --  111.50 -88.00 136.05   83
 32  ω    108.00 151.20   0.40   12.00    --  111.50  77.00 -90.00  108
 33  ω    114.00 177.20   0.40   12.00    --  111.50  45.00-180.00  158
 34  ω     41.00  87.00   0.40   12.00    --  111.50 -84.00 -46.95  115
 35  ω    105.00 130.20   0.40   12.00    --  111.50 -84.00 -46.95   63
 36  ω    140.00 166.00   0.40   12.00    --  111.50  61.00-120.00   65
 37  ω     44.00  70.00   0.40   12.00    --  111.50-101.00  99.94   65
 38  ω     79.00 105.00   0.40   12.00    --  111.50-101.00  99.94   65
 39  ω     79.00 104.20   0.40   12.00    --  111.50 -77.00  90.00   63
 40  ω     42.00  68.00   0.40   12.00    --  111.50 -61.00  60.00   65
 41  ω     40.00  66.00   0.40   12.00    --  111.50 -61.00 -90.00   65
 42  ω     52.00 108.00   0.40   12.00    --  111.50-125.00-120.00  140
 43  ω    103.00 137.00   0.40   12.00    --  111.50  30.00 -60.00   85
 44  ω     41.00  66.20   0.40   12.00    --  111.50 -61.00-120.00   63
 45  ω     43.00  99.00   0.40   12.00    --  111.50 -84.00  46.74  140
 46  ω     67.00  93.00   0.40   12.00    --  111.50 -77.00   0.00   65
 47  ω     45.00  71.00   0.40   12.00    --  111.50 -95.00-120.00   65
 48  ω     68.00 105.20   0.40   12.00    --  111.50-101.00 -81.07   93
 49  ω     84.00 109.20   0.40   12.00    --  111.50-125.00-150.00   63
 50  ω     57.00  96.20   0.40   12.00    --  111.50-108.00  28.89   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565480000
_diffrn_orient_matrix_UB_12      -0.0605519000
_diffrn_orient_matrix_UB_13      0.0666152000
_diffrn_orient_matrix_UB_21      -0.0951278000
_diffrn_orient_matrix_UB_22      0.0187102000
_diffrn_orient_matrix_UB_23      0.0683228000
_diffrn_orient_matrix_UB_31      -0.0777239000
_diffrn_orient_matrix_UB_32      -0.0671031000
_diffrn_orient_matrix_UB_33      -0.0407474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.601
_reflns_number_gt                12450
_reflns_number_total             12854
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.615
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12854
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.035
_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)+(0.1912P)²+0.3847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2109
_refine_special_details          
;
 Refined as a 5-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.165(10)
 0.133(3) 0.190(6) 0.177(4) 0.335(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H23A,H23B,H23C} of C23, All C(H,H) groups
 At 1.5 times of:
  {H16A,H16B,H16C} of C16, {H9A,H9B,H9C} of C9, {H53A,H53B,H53C} of C53,
  {H60A,H60B,H60C} of C60, {H30A,H30B,H30C} of C30, {H46A,H46B,H46C} of C46,
  {H39A,H39B,H39C} of C39
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C31(H31A,H31B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44),
 C45(H45), C49(H49), C50(H50), C51(H51), C52(H52), C56(H56), C57(H57), C58(H58),
  C59(H59)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C60(H60A,
 H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.31033(11) -0.04261(8) 0.51710(9) 0.0470(3) Uani 1 1 d . . . . .
Br2 Br 0.01761(11) -0.06341(7) 0.45977(9) 0.0437(3) Uani 1 1 d . . . . .
Ni1 Ni 0.14970(17) 0.04146(12) 0.49192(13) 0.0374(4) Uani 1 1 d . . . . .
P1 P 0.2615(2) 0.14389(19) 0.5256(2) 0.0401(6) Uani 1 1 d . . . . .
P2 P 0.0075(3) 0.12563(18) 0.4684(2) 0.0404(6) Uani 1 1 d . . . . .
C1 C 0.1656(11) 0.2330(7) 0.5330(9) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.126592 0.234235 0.591599 0.051 Uiso 1 1 calc R U . . .
H1B H 0.211935 0.282736 0.526673 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0748(12) 0.2253(8) 0.4557(9) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.112957 0.229694 0.396923 0.054 Uiso 1 1 calc R U . . .
H2B H 0.014728 0.267929 0.459550 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3570(11) 0.1721(8) 0.4342(8) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.4324(11) 0.2406(9) 0.4382(9) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.5022(13) 0.2541(12) 0.3648(10) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.556061 0.297580 0.366171 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4944(13) 0.2041(10) 0.2876(10) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.541238 0.215444 0.237373 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4208(13) 0.1402(10) 0.2848(9) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.415350 0.107562 0.232433 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3538(13) 0.1229(10) 0.3583(9) 0.051(3) Uani 1 1 d . . . . .
H8 H 0.304869 0.076839 0.357157 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4422(13) 0.2956(9) 0.5180(10) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.522595 0.316114 0.524032 0.080 Uiso 1 1 calc R U . . .
H9B H 0.422763 0.266127 0.572599 0.080 Uiso 1 1 calc R U . . .
H9C H 0.387571 0.340483 0.509364 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3447(13) 0.1367(8) 0.6328(9) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.4608(14) 0.1133(8) 0.6429(10) 0.051(3) Uani 1 1 d . . . . .
C12 C 0.5095(15) 0.1076(10) 0.7305(9) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.588228 0.089873 0.739390 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4448(19) 0.1275(9) 0.8030(10) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.481113 0.127193 0.861427 0.074 Uiso 1 1 calc R U . . .
C14 C 0.330(2) 0.1476(10) 0.7936(10) 0.065(4) Uani 1 1 d . . . . .
H14 H 0.285444 0.158259 0.845475 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2763(13) 0.1528(9) 0.7089(10) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.195804 0.166817 0.701851 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5434(15) 0.0910(11) 0.5671(11) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.607655 0.057798 0.591570 0.089 Uiso 1 1 calc R U . . .
H16B H 0.575553 0.139939 0.541030 0.089 Uiso 1 1 calc R U . . .
H16C H 0.499604 0.061078 0.520310 0.089 Uiso 1 1 calc R U . . .
C17 C -0.0900(14) 0.1046(8) 0.3737(11) 0.054(3) Uani 1 1 d . . . . .
C18 C -0.061(2) 0.1118(9) 0.2836(11) 0.066(5) Uani 1 1 d . . . . .
C19 C -0.150(2) 0.0928(11) 0.2155(13) 0.074(5) Uani 1 1 d . . . . .
H19 H -0.132398 0.096137 0.153599 0.089 Uiso 1 1 calc R U . . .
C20 C -0.261(2) 0.0699(14) 0.2395(18) 0.093(8) Uani 1 1 d . . . . .
H20 H -0.318500 0.059019 0.193577 0.111 Uiso 1 1 calc R U . . .
C21 C -0.2905(15) 0.0624(11) 0.3294(15) 0.070(5) Uani 1 1 d . . . . .
H21 H -0.367342 0.046642 0.345111 0.084 Uiso 1 1 calc R U . . .
C22 C -0.2066(17) 0.0782(11) 0.3943(15) 0.070(4) Uani 1 1 d . . . . .
H22 H -0.225784 0.071473 0.455688 0.084 Uiso 1 1 calc R U . . .
C23 C 0.056(2) 0.1340(14) 0.2580(15) 0.075(5) Uani 1 1 d . . . . .
H23A H 0.113236 0.113309 0.302576 0.090 Uiso 1 1 calc R U . . .
H23B H 0.061822 0.192515 0.255244 0.090 Uiso 1 1 calc R U . . .
H23C H 0.071599 0.111293 0.198732 0.090 Uiso 1 1 calc R U . . .
C24 C -0.0781(10) 0.1377(8) 0.5701(10) 0.045(3) Uani 1 1 d . . . . .
C25 C -0.1642(13) 0.1962(9) 0.5775(10) 0.052(3) Uani 1 1 d . . . . .
C26 C -0.2163(12) 0.2073(10) 0.6607(11) 0.054(3) Uani 1 1 d . . . . .
H26 H -0.273118 0.248313 0.667625 0.065 Uiso 1 1 calc R U . . .
C27 C -0.1846(14) 0.1578(10) 0.7338(10) 0.057(3) Uani 1 1 d . . . . .
H27 H -0.220896 0.164545 0.789997 0.068 Uiso 1 1 calc R U . . .
C28 C -0.1006(14) 0.0993(11) 0.7237(10) 0.056(3) Uani 1 1 d . . . . .
H28 H -0.078541 0.066364 0.773546 0.067 Uiso 1 1 calc R U . . .
C29 C -0.0481(12) 0.0882(7) 0.6418(9) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.008086 0.046772 0.634903 0.053 Uiso 1 1 calc R U . . .
C30 C -0.2107(11) 0.2500(9) 0.5003(13) 0.059(4) Uani 1 1 d . . . . .
H30A H -0.203546 0.306361 0.518270 0.089 Uiso 1 1 calc R U . . .
H30B H -0.293324 0.237391 0.486889 0.089 Uiso 1 1 calc R U . . .
H30C H -0.164777 0.240644 0.446580 0.089 Uiso 1 1 calc R U . . .
Br3 Br 0.23382(14) 0.54688(8) 0.04001(11) 0.0560(4) Uani 1 1 d . . . . .
Br4 Br 0.50700(12) 0.56846(7) -0.04740(8) 0.0459(3) Uani 1 1 d . . . . .
Ni2 Ni 0.38872(19) 0.46382(13) 0.00061(13) 0.0398(4) Uani 1 1 d . . . . .
P3 P 0.2826(3) 0.36038(19) 0.0350(2) 0.0432(6) Uani 1 1 d . . . . .
P4 P 0.5319(3) 0.37994(18) -0.0195(2) 0.0405(6) Uani 1 1 d . . . . .
C31 C 0.3789(12) 0.2732(9) 0.0400(9) 0.047(3) Uani 1 1 d . . . . .
H31A H 0.420642 0.270769 0.099327 0.057 Uiso 1 1 calc R U . . .
H31B H 0.332039 0.223583 0.032082 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4658(13) 0.2798(8) -0.0336(9) 0.046(3) Uani 1 1 d . . . . .
H32A H 0.425995 0.274758 -0.093483 0.055 Uiso 1 1 calc R U . . .
H32B H 0.526415 0.237563 -0.027355 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1822(13) 0.3327(9) -0.0583(10) 0.050(3) Uani 1 1 d . . . . .
C34 C 0.1121(12) 0.2632(9) -0.0614(10) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.0431(14) 0.2485(10) -0.1386(11) 0.056(3) Uani 1 1 d . . . . .
H35 H -0.007419 0.203247 -0.140191 0.068 Uiso 1 1 calc R U . . .
C36 C 0.0464(15) 0.2979(12) -0.2125(12) 0.063(4) Uani 1 1 d . . . . .
H36 H 0.001528 0.285129 -0.265496 0.075 Uiso 1 1 calc R U . . .
C37 C 0.1164(15) 0.3678(10) -0.2095(10) 0.056(3) Uani 1 1 d . . . . .
H37 H 0.118867 0.402501 -0.260088 0.067 Uiso 1 1 calc R U . . .
C38 C 0.1802(15) 0.3843(9) -0.1332(10) 0.054(3) Uani 1 1 d . . . . .
H38 H 0.224974 0.432334 -0.130181 0.065 Uiso 1 1 calc R U . . .
C39 C 0.1050(16) 0.2053(9) 0.0155(11) 0.058(3) Uani 1 1 d . . . . .
H39A H 0.025680 0.182853 0.016828 0.087 Uiso 1 1 calc R U . . .
H39B H 0.122993 0.233296 0.072223 0.087 Uiso 1 1 calc R U . . .
H39C H 0.161829 0.162009 0.007533 0.087 Uiso 1 1 calc R U . . .
C40 C 0.2116(13) 0.3689(8) 0.1431(9) 0.048(3) Uani 1 1 d . . . . .
C41 C 0.0922(15) 0.3853(10) 0.1547(10) 0.056(3) Uani 1 1 d . . . . .
C42 C 0.0563(18) 0.3934(9) 0.2438(10) 0.059(4) Uani 1 1 d . . . . .
H42 H -0.024188 0.403747 0.254036 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1315(19) 0.3870(9) 0.3156(10) 0.062(4) Uani 1 1 d . . . . .
H43 H 0.102332 0.392076 0.374528 0.075 Uiso 1 1 calc R U . . .
C44 C 0.252(2) 0.3732(11) 0.3048(10) 0.067(4) Uani 1 1 d . . . . .
H44 H 0.305490 0.371631 0.355045 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2891(16) 0.3618(9) 0.2174(9) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.368920 0.348824 0.208018 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0014(14) 0.3992(10) 0.0811(12) 0.058(3) Uani 1 1 d . . . . .
H46A H -0.070081 0.420656 0.107055 0.087 Uiso 1 1 calc R U . . .
H46B H -0.016564 0.348443 0.050533 0.087 Uiso 1 1 calc R U . . .
H46C H 0.031658 0.437611 0.037609 0.087 Uiso 1 1 calc R U . . .
C47 C 0.6344(15) 0.3982(8) -0.1085(10) 0.052(3) Uani 1 1 d . . . . .
C48 C 0.5981(16) 0.3955(9) -0.2001(11) 0.057(3) Uani 1 1 d . . . . .
C49 C 0.6868(19) 0.4120(10) -0.2637(11) 0.062(4) Uani 1 1 d . . . . .
H49 H 0.666962 0.408212 -0.326183 0.074 Uiso 1 1 calc R U . . .
C50 C 0.797(2) 0.4325(12) -0.2387(13) 0.073(5) Uani 1 1 d . . . . .
H50 H 0.853619 0.443445 -0.283097 0.088 Uiso 1 1 calc R U . . .
C51 C 0.8293(17) 0.4377(11) -0.1472(13) 0.068(4) Uani 1 1 d . . . . .
H51 H 0.907305 0.451374 -0.128836 0.082 Uiso 1 1 calc R U . . .
C52 C 0.7473(18) 0.4229(9) -0.0851(12) 0.063(4) Uani 1 1 d . . . . .
H52 H 0.768025 0.429806 -0.023124 0.075 Uiso 1 1 calc R U . . .
C53 C 0.475(2) 0.3715(12) -0.2311(11) 0.070(5) Uani 1 1 d . . . . .
H53A H 0.457650 0.394111 -0.290937 0.105 Uiso 1 1 calc R U . . .
H53B H 0.418346 0.391996 -0.188436 0.105 Uiso 1 1 calc R U . . .
H53C H 0.469590 0.313004 -0.233958 0.105 Uiso 1 1 calc R U . . .
C54 C 0.6190(11) 0.3721(8) 0.0866(9) 0.044(2) Uani 1 1 d . . . . .
C55 C 0.7033(11) 0.3116(7) 0.1069(9) 0.044(3) Uani 1 1 d . . . . .
C56 C 0.7559(12) 0.3115(8) 0.1901(10) 0.048(3) Uani 1 1 d . . . . .
H56 H 0.813353 0.271682 0.203772 0.057 Uiso 1 1 calc R U . . .
C57 C 0.7296(14) 0.3665(9) 0.2556(9) 0.050(3) Uani 1 1 d . . . . .
H57 H 0.767243 0.363523 0.313472 0.060 Uiso 1 1 calc R U . . .
C58 C 0.6496(12) 0.4250(8) 0.2373(9) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.632302 0.463313 0.282196 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5927(11) 0.4292(7) 0.1531(8) 0.041(2) Uani 1 1 d . . . . .
H59 H 0.536666 0.470124 0.140505 0.049 Uiso 1 1 calc R U . . .
C60 C 0.7400(13) 0.2489(7) 0.0386(11) 0.051(3) Uani 1 1 d . . . . .
H60A H 0.824613 0.239205 0.045567 0.077 Uiso 1 1 calc R U . . .
H60B H 0.721721 0.268369 -0.022443 0.077 Uiso 1 1 calc R U . . .
H60C H 0.697386 0.198954 0.048921 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.328(2) . ?
Br2 Ni1 2.349(2) . ?
Ni1 P1 2.182(4) . ?
Ni1 P2 2.166(4) . ?
P1 C1 1.851(13) . ?
P1 C3 1.827(12) . ?
P1 C10 1.833(14) . ?
P2 C2 1.845(14) . ?
P2 C17 1.800(16) . ?
P2 C24 1.833(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.431(18) . ?
C3 C8 1.39(2) . ?
C4 C5 1.39(2) . ?
C4 C9 1.50(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.38(2) . ?
C10 C15 1.417(19) . ?
C11 C12 1.402(19) . ?
C11 C16 1.53(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.40(2) . ?
C17 C22 1.44(3) . ?
C18 C19 1.45(3) . ?
C18 C23 1.44(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.37(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.391(19) . ?
C24 C29 1.38(2) . ?
C25 C26 1.40(2) . ?
C25 C30 1.54(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(19) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Br3 Ni2 2.333(2) . ?
Br4 Ni2 2.331(2) . ?
Ni2 P3 2.178(4) . ?
Ni2 P4 2.178(4) . ?
P3 C31 1.823(15) . ?
P3 C33 1.829(15) . ?
P3 C40 1.827(14) . ?
P4 C32 1.843(14) . ?
P4 C47 1.816(15) . ?
P4 C54 1.842(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.500(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.409(19) . ?
C33 C38 1.41(2) . ?
C34 C35 1.39(2) . ?
C34 C39 1.50(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.37(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.41(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.40(2) . ?
C40 C45 1.40(2) . ?
C41 C42 1.40(2) . ?
C41 C46 1.50(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.39(2) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.41(2) . ?
C47 C52 1.39(3) . ?
C48 C49 1.43(2) . ?
C48 C53 1.52(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.35(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.40(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.36(2) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.419(18) . ?
C54 C59 1.411(18) . ?
C55 C56 1.36(2) . ?
C55 C60 1.525(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.36(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(18) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 94.56(9) . . ?
P1 Ni1 Br1 89.12(11) . . ?
P1 Ni1 Br2 175.76(13) . . ?
P2 Ni1 Br1 176.58(14) . . ?
P2 Ni1 Br2 88.78(11) . . ?
P2 Ni1 P1 87.57(14) . . ?
C1 P1 Ni1 107.5(4) . . ?
C3 P1 Ni1 112.9(5) . . ?
C3 P1 C1 101.7(6) . . ?
C3 P1 C10 111.0(6) . . ?
C10 P1 Ni1 115.5(4) . . ?
C10 P1 C1 107.0(6) . . ?
C2 P2 Ni1 106.9(4) . . ?
C17 P2 Ni1 116.1(5) . . ?
C17 P2 C2 110.2(6) . . ?
C17 P2 C24 109.5(7) . . ?
C24 P2 Ni1 110.6(5) . . ?
C24 P2 C2 102.6(6) . . ?
P1 C1 H1A 110.5 . . ?
P1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 P1 106.0(9) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
P2 C2 H2A 110.6 . . ?
P2 C2 H2B 110.6 . . ?
C1 C2 P2 105.9(9) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 P1 123.1(10) . . ?
C8 C3 P1 116.5(11) . . ?
C8 C3 C4 120.4(12) . . ?
C3 C4 C9 123.5(12) . . ?
C5 C4 C3 117.1(14) . . ?
C5 C4 C9 119.4(13) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(16) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(13) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(14) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 120.9(15) . . ?
C7 C8 H8 119.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 125.5(11) . . ?
C11 C10 C15 120.9(13) . . ?
C15 C10 P1 113.5(11) . . ?
C10 C11 C12 118.0(15) . . ?
C10 C11 C16 126.5(13) . . ?
C12 C11 C16 115.4(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(14) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(15) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.8 . . ?
C14 C15 C10 118.5(14) . . ?
C14 C15 H15 120.8 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P2 124.9(15) . . ?
C18 C17 C22 118.6(17) . . ?
C22 C17 P2 116.4(14) . . ?
C17 C18 C19 118(2) . . ?
C17 C18 C23 121.7(18) . . ?
C23 C18 C19 120.5(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 121(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.8 . . ?
C17 C22 H22 118.6 . . ?
C21 C22 C17 123(2) . . ?
C21 C22 H22 118.6 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 122.5(11) . . ?
C29 C24 P2 116.3(10) . . ?
C29 C24 C25 121.1(13) . . ?
C24 C25 C26 118.9(14) . . ?
C24 C25 C30 125.3(14) . . ?
C26 C25 C30 115.8(14) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(15) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(13) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(15) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 119.5(13) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Br4 Ni2 Br3 94.61(9) . . ?
P3 Ni2 Br3 89.01(12) . . ?
P3 Ni2 Br4 174.98(13) . . ?
P3 Ni2 P4 86.90(14) . . ?
P4 Ni2 Br3 172.89(13) . . ?
P4 Ni2 Br4 89.84(11) . . ?
C31 P3 Ni2 107.8(5) . . ?
C31 P3 C33 101.0(7) . . ?
C31 P3 C40 108.0(6) . . ?
C33 P3 Ni2 111.2(5) . . ?
C40 P3 Ni2 114.1(5) . . ?
C40 P3 C33 113.7(7) . . ?
C32 P4 Ni2 107.0(5) . . ?
C47 P4 Ni2 119.6(5) . . ?
C47 P4 C32 109.9(6) . . ?
C47 P4 C54 107.0(7) . . ?
C54 P4 Ni2 108.4(4) . . ?
C54 P4 C32 103.9(6) . . ?
P3 C31 H31A 109.9 . . ?
P3 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 P3 108.7(9) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
P4 C32 H32A 110.7 . . ?
P4 C32 H32B 110.7 . . ?
C31 C32 P4 105.2(9) . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 P3 125.0(12) . . ?
C38 C33 P3 116.0(11) . . ?
C38 C33 C34 118.9(14) . . ?
C33 C34 C39 123.3(14) . . ?
C35 C34 C33 118.6(14) . . ?
C35 C34 C39 118.1(14) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(15) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(14) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(15) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 H38 119.0 . . ?
C37 C38 C33 122.1(16) . . ?
C37 C38 H38 119.0 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 P3 125.4(11) . . ?
C45 C40 P3 113.7(11) . . ?
C45 C40 C41 120.8(14) . . ?
C40 C41 C46 126.2(14) . . ?
C42 C41 C40 116.5(16) . . ?
C42 C41 C46 117.2(16) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(17) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(14) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 121.5 . . ?
C45 C44 C43 117.0(17) . . ?
C45 C44 H44 121.5 . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.5(17) . . ?
C44 C45 H45 119.3 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 P4 121.3(13) . . ?
C52 C47 P4 118.7(12) . . ?
C52 C47 C48 119.7(14) . . ?
C47 C48 C49 116.0(16) . . ?
C47 C48 C53 122.9(15) . . ?
C49 C48 C53 121.0(15) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.7(16) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(17) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119(2) . . ?
C52 C51 H51 120.4 . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.5(17) . . ?
C51 C52 H52 118.8 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 P4 125.2(10) . . ?
C59 C54 P4 115.5(10) . . ?
C59 C54 C55 119.2(12) . . ?
C54 C55 C60 123.0(13) . . ?
C56 C55 C54 118.2(12) . . ?
C56 C55 C60 118.8(12) . . ?
C55 C56 H56 118.6 . . ?
C55 C56 C57 122.8(13) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(13) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(12) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 120.3 . . ?
C58 C59 C54 119.4(12) . . ?
C58 C59 H59 120.3 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C1 C2 -40.3(9) . . . . ?
Ni1 P1 C3 C4 175.8(9) . . . . ?
Ni1 P1 C3 C8 -4.4(11) . . . . ?
Ni1 P1 C10 C11 98.0(12) . . . . ?
Ni1 P1 C10 C15 -78.0(11) . . . . ?
Ni1 P2 C2 C1 -46.5(9) . . . . ?
Ni1 P2 C17 C18 -70.9(13) . . . . ?
Ni1 P2 C17 C22 109.0(11) . . . . ?
Ni1 P2 C24 C25 170.9(10) . . . . ?
Ni1 P2 C24 C29 -5.5(11) . . . . ?
P1 C1 C2 P2 53.8(10) . . . . ?
P1 C3 C4 C5 178.7(10) . . . . ?
P1 C3 C4 C9 0.8(19) . . . . ?
P1 C3 C8 C7 178.5(11) . . . . ?
P1 C10 C11 C12 -177.2(11) . . . . ?
P1 C10 C11 C16 2(2) . . . . ?
P1 C10 C15 C14 178.8(12) . . . . ?
P2 C17 C18 C19 -179.7(11) . . . . ?
P2 C17 C18 C23 3(2) . . . . ?
P2 C17 C22 C21 178.0(15) . . . . ?
P2 C24 C25 C26 -173.0(10) . . . . ?
P2 C24 C25 C30 8.6(19) . . . . ?
P2 C24 C29 C28 173.5(11) . . . . ?
C1 P1 C3 C4 60.8(11) . . . . ?
C1 P1 C3 C8 -119.4(11) . . . . ?
C1 P1 C10 C11 -142.3(12) . . . . ?
C1 P1 C10 C15 41.7(12) . . . . ?
C2 P2 C17 C18 50.7(13) . . . . ?
C2 P2 C17 C22 -129.3(12) . . . . ?
C2 P2 C24 C25 57.2(12) . . . . ?
C2 P2 C24 C29 -119.2(10) . . . . ?
C3 P1 C1 C2 78.5(9) . . . . ?
C3 P1 C10 C11 -32.2(14) . . . . ?
C3 P1 C10 C15 151.8(10) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C3 C8 C7 -2(2) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C3 3(2) . . . . ?
C8 C3 C4 C5 -1.1(19) . . . . ?
C8 C3 C4 C9 -179.0(13) . . . . ?
C9 C4 C5 C6 -179.2(14) . . . . ?
C10 P1 C1 C2 -165.0(9) . . . . ?
C10 P1 C3 C4 -52.7(12) . . . . ?
C10 P1 C3 C8 127.1(11) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
C11 C10 C15 C14 3(2) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C12 C13 C14 C15 -4(2) . . . . ?
C13 C14 C15 C10 0(2) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C15 C10 C11 C16 177.6(14) . . . . ?
C16 C11 C12 C13 178.7(14) . . . . ?
C17 P2 C2 C1 -173.6(9) . . . . ?
C17 P2 C24 C25 -59.9(12) . . . . ?
C17 P2 C24 C29 123.7(10) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C17 C22 C21 -2(2) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C17 2(3) . . . . ?
C22 C17 C18 C19 0(2) . . . . ?
C22 C17 C18 C23 -176.9(16) . . . . ?
C23 C18 C19 C20 178.6(18) . . . . ?
C24 P2 C2 C1 69.9(10) . . . . ?
C24 P2 C17 C18 162.9(11) . . . . ?
C24 P2 C17 C22 -17.2(14) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C24 C29 C28 -3(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C24 2(2) . . . . ?
C29 C24 C25 C26 3(2) . . . . ?
C29 C24 C25 C30 -175.1(12) . . . . ?
C30 C25 C26 C27 176.3(13) . . . . ?
Ni2 P3 C31 C32 -38.0(10) . . . . ?
Ni2 P3 C33 C34 172.1(12) . . . . ?
Ni2 P3 C33 C38 -5.2(13) . . . . ?
Ni2 P3 C40 C41 104.4(13) . . . . ?
Ni2 P3 C40 C45 -72.3(11) . . . . ?
Ni2 P4 C32 C31 -45.8(9) . . . . ?
Ni2 P4 C47 C48 -65.9(12) . . . . ?
Ni2 P4 C47 C52 107.6(11) . . . . ?
Ni2 P4 C54 C55 165.7(10) . . . . ?
Ni2 P4 C54 C59 -10.7(10) . . . . ?
P3 C31 C32 P4 52.2(11) . . . . ?
P3 C33 C34 C35 -177.5(11) . . . . ?
P3 C33 C34 C39 4(2) . . . . ?
P3 C33 C38 C37 175.0(13) . . . . ?
P3 C40 C41 C42 -176.8(11) . . . . ?
P3 C40 C41 C46 0(2) . . . . ?
P3 C40 C45 C44 174.7(13) . . . . ?
P4 C47 C48 C49 179.3(11) . . . . ?
P4 C47 C48 C53 -4.7(19) . . . . ?
P4 C47 C52 C51 179.9(13) . . . . ?
P4 C54 C55 C56 -176.5(10) . . . . ?
P4 C54 C55 C60 5.6(18) . . . . ?
P4 C54 C59 C58 176.4(10) . . . . ?
C31 P3 C33 C34 57.9(14) . . . . ?
C31 P3 C33 C38 -119.4(12) . . . . ?
C31 P3 C40 C41 -135.9(13) . . . . ?
C31 P3 C40 C45 47.4(12) . . . . ?
C32 P4 C47 C48 58.4(13) . . . . ?
C32 P4 C47 C52 -128.1(11) . . . . ?
C32 P4 C54 C55 52.0(12) . . . . ?
C32 P4 C54 C59 -124.3(10) . . . . ?
C33 P3 C31 C32 78.7(11) . . . . ?
C33 P3 C40 C41 -24.6(15) . . . . ?
C33 P3 C40 C45 158.7(11) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C34 C33 C38 C37 -3(2) . . . . ?
C34 C35 C36 C37 -3(3) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C36 C37 C38 C33 2(3) . . . . ?
C38 C33 C34 C35 0(2) . . . . ?
C38 C33 C34 C39 -178.3(14) . . . . ?
C39 C34 C35 C36 -178.7(15) . . . . ?
C40 P3 C31 C32 -161.7(9) . . . . ?
C40 P3 C33 C34 -57.4(15) . . . . ?
C40 P3 C33 C38 125.2(12) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C40 C45 C44 -2(2) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C42 C43 C44 C45 -4(3) . . . . ?
C43 C44 C45 C40 4(2) . . . . ?
C45 C40 C41 C42 0(2) . . . . ?
C45 C40 C41 C46 176.1(15) . . . . ?
C46 C41 C42 C43 -175.9(15) . . . . ?
C47 P4 C32 C31 -177.1(9) . . . . ?
C47 P4 C54 C55 -64.2(12) . . . . ?
C47 P4 C54 C59 119.5(10) . . . . ?
C47 C48 C49 C50 -3(2) . . . . ?
C48 C47 C52 C51 -6(2) . . . . ?
C48 C49 C50 C51 1(3) . . . . ?
C49 C50 C51 C52 -1(3) . . . . ?
C50 C51 C52 C47 4(3) . . . . ?
C52 C47 C48 C49 5.8(19) . . . . ?
C52 C47 C48 C53 -178.1(14) . . . . ?
C53 C48 C49 C50 -179.2(16) . . . . ?
C54 P4 C32 C31 68.7(10) . . . . ?
C54 P4 C47 C48 170.6(11) . . . . ?
C54 P4 C47 C52 -15.9(13) . . . . ?
C54 C55 C56 C57 1(2) . . . . ?
C55 C54 C59 C58 -0.2(18) . . . . ?
C55 C56 C57 C58 -1(2) . . . . ?
C56 C57 C58 C59 1(2) . . . . ?
C57 C58 C59 C54 0(2) . . . . ?
C59 C54 C55 C56 -0.3(18) . . . . ?
C59 C54 C55 C60 -178.2(12) . . . . ?
C60 C55 C56 C57 179.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.422
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               4
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.165(10)
2 0.133(3)
3 0.190(6)
4 0.177(4)
5 0.335(6)

_twin_special_details            
;
Component 2 rotated by -177.6083° 
around [0.99 0.09 -0.05] (reciprocal) or [1.00 0.04 -0.01] (direct)
Component 3 rotated by 179.9856° 
around [1.00 -0.00 -0.00] (reciprocal) or [1.00 0.00 0.02] (direct)
Component 4 rotated by 177.5185° 
around [-0.03 0.00 1.00] (reciprocal) or [-0.01 -0.00 1.00] (direct)
;
####################################################################### 
# 
# 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_ZVD010
_database_code_depnum_ccdc_archive 'CCDC 2164956'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 D4 Br2 Ni P2'
_chemical_formula_sum            'C26 H20 D4 Br2 Ni P2'
_chemical_formula_weight         620.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H20 D4 Br2 Ni P2'
_chemical_oxdiff_usercomment     ZVD010
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.76958(12)
_cell_length_b                   8.13419(6)
_cell_length_c                   31.1623(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6666(8)
_cell_angle_gamma                90
_cell_volume                     3690.64(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    28882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7040
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.255
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale bronze'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0107
1 0 -1 0.0075
0 0 -1 0.0114
0 0 1 0.0096
-1 2 2 0.0590
1 -2 -2 0.1018

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9990 -0.0006 0.9987 -0.0716 0.0612 0.0550
0.9990 0.0006 -0.9987 0.0716 -0.0612 -0.0550
-0.0004 -0.0000 -0.9997 0.0417 0.0273 -0.0056
0.0004 0.0000 0.9997 -0.0417 -0.0273 0.0056
-1.0028 1.9990 2.0055 0.0202 -0.1037 0.3872
1.0028 -1.9990 -2.0055 -0.0202 0.1037 -0.3872

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41465
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.537
_diffrn_reflns_theta_min         2.877
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.20  23.00   0.40    0.60    --  -48.76  40.00-149.00  168
  2  ω   -121.00 -39.00   0.40    0.60    --  -48.76 -40.00  57.00  205
  3  ω     53.00 104.20   0.40    0.60    --   48.76  40.00-149.00  128
  4  ω     -1.00  42.20   0.40    0.60    --   48.76 -40.00  57.00  108
  5  ω   -145.00-119.80   0.40    2.20    --  -90.00 -40.00  57.00   63
  6  ω    -45.00 -19.80   0.40    2.20    --  -90.00  40.00-149.00   63
  7  ω    125.00 160.20   0.40    2.20    --  111.50  40.00-149.00   88
  8  ω    -26.00  26.00   0.40    0.60    --  -48.76  19.00-180.00  130
  9  ω    -26.00  24.00   0.40    0.60    --  -48.76  19.00  30.00  125
 10  ω     41.00  91.00   0.40    0.60    --   48.76  57.00   0.00  125
 11  ω     53.00  93.00   0.40    0.60    --   48.76-125.00  30.00  100
 12  ω     44.00  93.20   0.40    0.60    --   48.76  57.00 -60.00  123
 13  ω    -99.00 -69.00   0.40    2.20    --  -90.00 -75.00 -75.14   75
 14  ω    -95.00 -69.00   0.40    2.20    --  -90.00 -75.00 -16.85   65
 15  ω   -101.00 -75.00   0.40    2.20    --  -90.00 -61.00 -30.00   65
 16  ω   -161.00-135.00   0.40    2.20    --  -90.00 -77.00 -30.00   65
 17  ω    -95.00 -69.80   0.40    2.20    --  -90.00 -77.00   0.00   63
 18  ω   -110.20 -75.00   0.40    2.20    --  -90.00 -61.00 -60.00   88
 19  ω   -104.00 -72.00   0.40    2.20    --  -90.00 -77.00 -82.51   80
 20  ω    -96.20 -71.00   0.40    2.20    --  -90.00 -71.00   3.53   63
 21  ω    -96.00 -70.00   0.40    2.20    --  -90.00 -77.00 -30.00   65
 22  ω    -61.00 -35.80   0.40    2.20    --  -90.00  61.00  30.00   63
 23  ω   -100.20 -75.00   0.40    2.20    --  -90.00 -61.00   0.00   63
 24  ω    -96.00 -70.00   0.40    2.20    --  -90.00 -75.00 -25.67   65
 25  ω    -99.00 -73.00   0.40    2.20    --  -90.00 -74.00 -57.67   65
 26  ω    -99.00 -73.00   0.40    2.20    --  -90.00 -67.00 -32.37   65
 27  ω    -95.00 -69.00   0.40    2.20    --  -90.00 -77.00 -46.24   65
 28  ω     90.00 120.00   0.40    2.20    --  111.50  77.00 -90.00   75
 29  ω    140.00 176.00   0.40    2.20    --  111.50  77.00 -30.00   90
 30  ω     96.00 134.00   0.40    2.20    --  111.50 -79.00-141.27   95
 31  ω     91.00 117.00   0.40    2.20    --  111.50  77.00 -30.00   65
 32  ω    105.00 134.20   0.40    2.20    --  111.50 125.00 -90.00   73
 33  ω     62.00  88.00   0.40    2.20    --  111.50 -79.00-141.27   65
 34  ω     92.00 130.00   0.40    2.20    --  111.50 -88.00  28.95   95
 35  ω     42.00  74.00   0.40    2.20    --  111.50 -77.00-150.00   80
 36  ω     66.00 101.20   0.40    2.20    --  111.50 -77.00 -90.00   88
 37  ω    143.00 176.20   0.40    2.20    --  111.50  77.00 -90.00   83
 38  ω     41.00 100.20   0.40    2.20    --  111.50 -95.00-150.00  148
 39  ω     98.00 177.20   0.40    2.20    --  111.50  61.00  30.00  198
 40  ω     43.00  70.20   0.40    2.20    --  111.50 -61.00 120.00   68
 41  ω     41.00  67.00   0.40    2.20    --  111.50 -61.00 -90.00   65
 42  ω     41.00 106.20   0.40    2.20    --  111.50-108.00 119.97  163
 43  ω     95.00 126.20   0.40    2.20    --  111.50  65.00 -93.31   78
 44  ω    136.00 162.00   0.40    2.20    --  111.50  77.00 -60.00   65
 45  ω    121.00 175.00   0.40    2.20    --  111.50  61.00-120.00  135
 46  ω     47.00  73.00   0.40    2.20    --  111.50 -97.00  19.13   65
 47  ω     90.00 116.00   0.40    2.20    --  111.50  77.00 150.00   65
 48  ω     96.00 126.00   0.40    2.20    --  111.50  77.00 -60.00   75
 49  ω    107.00 154.20   0.40    2.20    --  111.50  45.00  90.00  118
 50  ω     96.00 153.20   0.40    2.20    --  111.50  61.00   0.00  143
 51  ω    124.00 160.00   0.40    2.20    --  111.50  45.00 -30.00   90
 52  ω    109.00 151.00   0.40    2.20    --  111.50  30.00 -60.00  105
 53  ω     59.00  95.00   0.40    2.20    --  111.50 -77.00  30.00   90
 54  ω    134.00 172.00   0.40    2.20    --  111.50  66.00 109.09   95
 55  ω    114.00 139.20   0.40    2.20    --  111.50  30.00  30.00   63
 56  ω    103.00 142.20   0.40    2.20    --  111.50 125.00-120.00   98
 57  ω    147.00 173.00   0.40    2.20    --  111.50 125.00-120.00   65
 58  ω     40.00  68.00   0.40    2.20    --  111.50 -61.00  30.00   70
 59  ω    140.00 172.00   0.40    2.20    --  111.50 125.00 -90.00   80
 60  ω     78.00 104.00   0.40    2.20    --  111.50 -95.00-180.00   65
 61  ω     47.00  85.00   0.40    2.20    --  111.50 -88.00  28.95   95
 62  ω     98.00 124.00   0.40    2.20    --  111.50  66.00 109.09   65
 63  ω    100.00 161.20   0.40    2.20    --  111.50  61.00 -30.00  153
 64  ω     47.00  91.00   0.40    2.20    --  111.50-125.00-180.00  110
 65  ω     41.00  89.00   0.40    2.20    --  111.50 -95.00 -30.00  120
 66  ω    102.00 152.00   0.40    2.20    --  111.50  45.00   0.00  125
 67  ω     50.00  76.00   0.40    2.20    --  111.50 -77.00 -30.00   65
 68  ω     42.00  67.20   0.40    2.20    --  111.50 -82.00 104.84   63
 69  ω    106.80 136.00   0.40    2.20    --  111.50 -82.00 104.84   73
 70  ω    151.00 177.00   0.40    2.20    --  111.50  45.00  60.00   65
 71  ω     40.00  66.00   0.40    2.20    --  111.50 -61.00 -60.00   65
 72  ω     42.00 108.00   0.40    2.20    --  111.50-114.00-157.92  165
 73  ω     51.00 102.20   0.40    2.20    --  111.50 -95.00   0.00  128
 74  ω    142.00 168.00   0.40    2.20    --  111.50   0.00 -60.00   65
 75  ω    109.00 135.00   0.40    2.20    --  111.50   0.00 -60.00   65
 76  ω     96.00 129.20   0.40    2.20    --  111.50  61.00 -60.00   83
 77  ω    148.00 174.00   0.40    2.20    --  111.50  45.00 -90.00   65
 78  ω     76.00 109.20   0.40    2.20    --  111.50-125.00 120.00   83
 79  ω    105.00 131.00   0.40    2.20    --  111.50  45.00  30.00   65
 80  ω    104.00 130.00   0.40    2.20    --  111.50  30.00   0.00   65
 81  ω    135.00 170.20   0.40    2.20    --  111.50  15.00  60.00   88
 82  ω    102.00 144.00   0.40    2.20    --  111.50  15.00 120.00  105
 83  ω    102.00 133.20   0.40    2.20    --  111.50 115.00-155.13   78
 84  ω     98.00 128.00   0.40    2.20    --  111.50 125.00 -60.00   75
 85  ω    142.00 167.20   0.40    2.20    --  111.50 125.00 -60.00   63
 86  ω    110.00 136.00   0.40    2.20    --  111.50 125.00 150.00   65
 87  ω     45.00  71.00   0.40    2.20    --  111.50 -77.00 -60.00   65
 88  ω     90.00 170.00   0.40    2.20    --  111.50  77.00   0.00  200
 89  ω     40.00  69.20   0.40    2.20    --  111.50 -61.00   0.00   73
 90  ω    102.00 167.20   0.40    2.20    --  111.50  77.00 168.63  163
 91  ω    152.00 177.20   0.40    2.20    --  111.50  15.00 -60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299438000
_diffrn_orient_matrix_UB_12      0.0669673000
_diffrn_orient_matrix_UB_13      -0.0416968000
_diffrn_orient_matrix_UB_21      -0.0885353000
_diffrn_orient_matrix_UB_22      -0.0689467000
_diffrn_orient_matrix_UB_23      -0.0272806000
_diffrn_orient_matrix_UB_31      -0.0496064000
_diffrn_orient_matrix_UB_32      0.1632147000
_diffrn_orient_matrix_UB_33      0.0055872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                7712
_reflns_number_total             7855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 3460 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.068
_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)+(0.0420P)²+3.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(D1A,D1B), C2(D2A,D2B), C27(D27A,D27B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48014(3) 0.13556(5) 0.11940(2) 0.01992(9) Uani 1 1 d . . . . .
Br2 Br 0.49919(3) 0.08156(4) 0.23198(2) 0.01755(9) Uani 1 1 d . . . . .
Ni1 Ni 0.48678(4) 0.29714(8) 0.18157(2) 0.01298(12) Uani 1 1 d . . . . .
P1 P 0.49375(6) 0.51713(11) 0.14339(3) 0.01343(17) Uani 1 1 d . . . . .
P2 P 0.48279(6) 0.45679(11) 0.23595(3) 0.01248(17) Uani 1 1 d . . . . .
C1 C 0.5086(3) 0.6967(5) 0.17991(12) 0.0165(7) Uani 1 1 d . . . . .
D1A D 0.574181 0.710845 0.192728 0.020 Uiso 1 1 calc R U . . .
D1B D 0.486980 0.797812 0.163696 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4515(2) 0.6631(5) 0.21558(12) 0.0167(7) Uani 1 1 d . . . . .
D2A D 0.385118 0.668685 0.203598 0.020 Uiso 1 1 calc R U . . .
D2B D 0.465528 0.744971 0.239269 0.020 Uiso 1 1 calc R U . . .
C3 C 0.5855(2) 0.5375(5) 0.11135(12) 0.0171(7) Uani 1 1 d . . . . .
C4 C 0.6726(3) 0.5898(6) 0.13165(13) 0.0240(8) Uani 1 1 d . . . . .
H4 H 0.684540 0.606350 0.162254 0.029 Uiso 1 1 calc R U . . .
C5 C 0.7414(3) 0.6176(6) 0.10724(16) 0.0312(10) Uani 1 1 d . . . . .
H5 H 0.800141 0.653951 0.121129 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7244(3) 0.5922(6) 0.06229(15) 0.0271(9) Uani 1 1 d . . . . .
H6 H 0.771139 0.613319 0.045444 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6390(3) 0.5360(5) 0.04240(14) 0.0250(9) Uani 1 1 d . . . . .
H7 H 0.627672 0.516711 0.011898 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5697(3) 0.5077(5) 0.06661(13) 0.0217(8) Uani 1 1 d . . . . .
H8 H 0.511668 0.467977 0.052732 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3868(2) 0.5671(5) 0.10750(11) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.3818(3) 0.7029(5) 0.07999(13) 0.0196(7) Uani 1 1 d . . . . .
H10 H 0.435580 0.764069 0.077835 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2973(3) 0.7490(5) 0.05553(12) 0.0210(8) Uani 1 1 d . . . . .
H11 H 0.294117 0.840342 0.036334 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2183(3) 0.6618(5) 0.05923(12) 0.0203(8) Uani 1 1 d . . . . .
H12 H 0.160978 0.693523 0.042694 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2234(3) 0.5274(5) 0.08733(12) 0.0185(7) Uani 1 1 d . . . . .
H13 H 0.169000 0.469215 0.090297 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3067(3) 0.4781(5) 0.11091(12) 0.0180(7) Uani 1 1 d . . . . .
H14 H 0.309840 0.384432 0.129328 0.022 Uiso 1 1 calc R U . . .
C15 C 0.5967(2) 0.4838(5) 0.26712(12) 0.0150(7) Uani 1 1 d . . . . .
C16 C 0.6129(3) 0.5976(5) 0.30125(12) 0.0213(8) Uani 1 1 d . . . . .
H16 H 0.562803 0.652896 0.310462 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7024(3) 0.6298(6) 0.32167(12) 0.0258(8) Uani 1 1 d . . . . .
H17 H 0.713321 0.708324 0.344514 0.031 Uiso 1 1 calc R U . . .
C18 C 0.7761(3) 0.5473(6) 0.30880(13) 0.0250(9) Uani 1 1 d . . . . .
H18 H 0.836907 0.567474 0.323335 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7604(3) 0.4356(6) 0.27467(15) 0.0249(8) Uani 1 1 d . . . . .
H19 H 0.810701 0.381382 0.265395 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6714(3) 0.4027(5) 0.25405(13) 0.0199(7) Uani 1 1 d . . . . .
H20 H 0.661021 0.324953 0.230990 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4046(2) 0.4110(5) 0.27337(11) 0.0145(7) Uani 1 1 d . . . . .
C22 C 0.3108(3) 0.4496(5) 0.26078(13) 0.0190(7) Uani 1 1 d . . . . .
H22 H 0.289978 0.500307 0.233434 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2489(3) 0.4134(5) 0.28843(13) 0.0203(8) Uani 1 1 d . . . . .
H23 H 0.185679 0.439605 0.280085 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2797(3) 0.3385(5) 0.32846(13) 0.0200(8) Uani 1 1 d . . . . .
H24 H 0.237334 0.313744 0.347368 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3724(3) 0.2996(5) 0.34089(12) 0.0188(7) Uani 1 1 d . . . . .
H25 H 0.393080 0.248340 0.368158 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4342(3) 0.3361(5) 0.31335(13) 0.0180(7) Uani 1 1 d . . . . .
H26 H 0.497354 0.309714 0.321862 0.022 Uiso 1 1 calc R U . . .
Br3 Br 0.54255(2) 0.29140(4) 0.45049(2) 0.01722(9) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.48123(11) 0.500000 0.01348(17) Uani 1 2 d S T P . .
P3 P 0.56321(6) 0.67324(11) 0.46782(3) 0.01501(18) Uani 1 1 d . . . . .
C27 C 0.5498(3) 0.8667(5) 0.49635(12) 0.0208(8) Uani 1 1 d . . . . .
D27A D 0.592487 0.870968 0.524448 0.025 Uiso 1 1 calc R U . . .
D27B D 0.561933 0.962083 0.478416 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6853(3) 0.6446(5) 0.46823(12) 0.0194(7) Uani 1 1 d . . . . .
C29 C 0.7487(3) 0.6852(5) 0.50501(13) 0.0236(8) Uani 1 1 d . . . . .
H29 H 0.728468 0.732323 0.529632 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8416(3) 0.6569(6) 0.50566(13) 0.0288(9) Uani 1 1 d . . . . .
H30 H 0.884761 0.684527 0.530783 0.035 Uiso 1 1 calc R U . . .
C31 C 0.8715(3) 0.5888(7) 0.46999(14) 0.0296(9) Uani 1 1 d . . . . .
H31 H 0.935273 0.571195 0.470475 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8085(3) 0.5456(6) 0.43326(15) 0.0296(10) Uani 1 1 d . . . . .
H32 H 0.829205 0.497919 0.408804 0.035 Uiso 1 1 calc R U . . .
C33 C 0.7152(3) 0.5727(6) 0.43253(13) 0.0235(8) Uani 1 1 d . . . . .
H33 H 0.671936 0.542119 0.407702 0.028 Uiso 1 1 calc R U . . .
C34 C 0.5108(3) 0.7288(5) 0.41248(12) 0.0180(7) Uani 1 1 d . . . . .
C35 C 0.5499(3) 0.8567(5) 0.39193(13) 0.0219(8) Uani 1 1 d . . . . .
H35 H 0.607175 0.902047 0.405030 0.026 Uiso 1 1 calc R U . . .
C36 C 0.5051(3) 0.9179(5) 0.35234(13) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.531958 1.003885 0.338097 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4205(3) 0.8517(5) 0.33371(13) 0.0257(9) Uani 1 1 d . . . . .
H37 H 0.388934 0.894739 0.307000 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3823(3) 0.7244(6) 0.35377(13) 0.0253(8) Uani 1 1 d . . . . .
H38 H 0.325089 0.679172 0.340539 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4269(3) 0.6616(5) 0.39329(12) 0.0194(7) Uani 1 1 d . . . . .
H39 H 0.400470 0.573823 0.407030 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3296(7) . ?
Br2 Ni1 2.3408(7) . ?
Ni1 P1 2.1608(11) . ?
Ni1 P2 2.1435(11) . ?
P1 C1 1.842(4) . ?
P1 C3 1.821(4) . ?
P1 C9 1.822(4) . ?
P2 C2 1.826(4) . ?
P2 C15 1.810(4) . ?
P2 C21 1.813(4) . ?
C1 D1A 0.9900 . ?
C1 D1B 0.9900 . ?
C1 C2 1.529(5) . ?
C2 D2A 0.9900 . ?
C2 D2B 0.9900 . ?
C3 C4 1.401(5) . ?
C3 C8 1.396(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(5) . ?
C9 C14 1.406(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(5) . ?
C15 C20 1.403(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(5) . ?
C21 C26 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9500 . ?
Br3 Ni2 2.3420(7) . ?
Ni2 P3 2.1520(11) . ?
Ni2 P3 2.1520(11) 2_656 ?
P3 C27 1.834(4) . ?
P3 C28 1.816(4) . ?
P3 C34 1.825(4) . ?
C27 C27 1.526(9) 2_656 ?
C27 D27A 0.9900 . ?
C27 D27B 0.9900 . ?
C28 C29 1.393(5) . ?
C28 C33 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(6) . ?
C34 C39 1.393(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(6) . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ni1 Br2 97.07(3) . . ?
P1 Ni1 Br1 90.49(3) . . ?
P1 Ni1 Br2 169.81(4) . . ?
P2 Ni1 Br1 175.10(4) . . ?
P2 Ni1 Br2 86.15(3) . . ?
P2 Ni1 P1 86.77(4) . . ?
C1 P1 Ni1 109.17(12) . . ?
C3 P1 Ni1 119.07(13) . . ?
C3 P1 C1 104.13(17) . . ?
C3 P1 C9 106.95(17) . . ?
C9 P1 Ni1 113.97(13) . . ?
C9 P1 C1 101.75(17) . . ?
C2 P2 Ni1 108.72(12) . . ?
C15 P2 Ni1 110.57(12) . . ?
C15 P2 C2 103.49(17) . . ?
C15 P2 C21 108.38(16) . . ?
C21 P2 Ni1 119.29(12) . . ?
C21 P2 C2 105.12(17) . . ?
P1 C1 D1A 110.4 . . ?
P1 C1 D1B 110.4 . . ?
D1A C1 D1B 108.6 . . ?
C2 C1 P1 106.5(3) . . ?
C2 C1 D1A 110.4 . . ?
C2 C1 D1B 110.4 . . ?
P2 C2 D2A 110.5 . . ?
P2 C2 D2B 110.5 . . ?
C1 C2 P2 106.2(2) . . ?
C1 C2 D2A 110.5 . . ?
C1 C2 D2B 110.5 . . ?
D2A C2 D2B 108.7 . . ?
C4 C3 P1 119.4(3) . . ?
C8 C3 P1 121.2(3) . . ?
C8 C3 C4 119.4(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 P1 120.4(3) . . ?
C10 C9 C14 119.8(3) . . ?
C14 C9 P1 119.5(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C16 C15 P2 120.8(3) . . ?
C16 C15 C20 119.3(3) . . ?
C20 C15 P2 119.5(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P2 118.5(3) . . ?
C26 C21 P2 121.8(3) . . ?
C26 C21 C22 119.6(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
Br3 Ni2 Br3 97.51(4) 2_656 . ?
P3 Ni2 Br3 166.14(3) 2_656 . ?
P3 Ni2 Br3 166.14(3) . 2_656 ?
P3 Ni2 Br3 89.21(3) 2_656 2_656 ?
P3 Ni2 Br3 89.20(3) . . ?
P3 Ni2 P3 86.93(6) . 2_656 ?
C27 P3 Ni2 107.83(13) . . ?
C28 P3 Ni2 114.29(13) . . ?
C28 P3 C27 107.13(19) . . ?
C28 P3 C34 107.57(17) . . ?
C34 P3 Ni2 118.14(13) . . ?
C34 P3 C27 100.51(17) . . ?
P3 C27 D27A 110.8 . . ?
P3 C27 D27B 110.8 . . ?
C27 C27 P3 104.9(2) 2_656 . ?
C27 C27 D27A 110.8 2_656 . ?
C27 C27 D27B 110.8 2_656 . ?
D27A C27 D27B 108.8 . . ?
C29 C28 P3 120.4(3) . . ?
C33 C28 P3 119.7(3) . . ?
C33 C28 C29 119.8(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 P3 118.4(3) . . ?
C39 C34 P3 121.0(3) . . ?
C39 C34 C35 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(4) . . ?
C38 C39 H39 120.3 . . ?

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 C1 C2 -36.8(3) . . . . ?
Ni1 P1 C3 C4 -81.6(3) . . . . ?
Ni1 P1 C3 C8 100.7(3) . . . . ?
Ni1 P1 C9 C10 -178.1(3) . . . . ?
Ni1 P1 C9 C14 8.4(3) . . . . ?
Ni1 P2 C2 C1 -44.6(3) . . . . ?
Ni1 P2 C15 C16 172.6(3) . . . . ?
Ni1 P2 C15 C20 -0.5(3) . . . . ?
Ni1 P2 C21 C22 -77.7(3) . . . . ?
Ni1 P2 C21 C26 100.8(3) . . . . ?
P1 C1 C2 P2 49.6(3) . . . . ?
P1 C3 C4 C5 -175.3(4) . . . . ?
P1 C3 C8 C7 175.1(3) . . . . ?
P1 C9 C10 C11 -174.1(3) . . . . ?
P1 C9 C14 C13 172.6(3) . . . . ?
P2 C15 C16 C17 -172.9(3) . . . . ?
P2 C15 C20 C19 173.1(3) . . . . ?
P2 C21 C22 C23 178.9(3) . . . . ?
P2 C21 C26 C25 -178.7(3) . . . . ?
C1 P1 C3 C4 40.2(4) . . . . ?
C1 P1 C3 C8 -137.4(3) . . . . ?
C1 P1 C9 C10 64.5(3) . . . . ?
C1 P1 C9 C14 -108.9(3) . . . . ?
C2 P2 C15 C16 56.4(3) . . . . ?
C2 P2 C15 C20 -116.8(3) . . . . ?
C2 P2 C21 C22 44.5(3) . . . . ?
C2 P2 C21 C26 -137.0(3) . . . . ?
C3 P1 C1 C2 -165.0(2) . . . . ?
C3 P1 C9 C10 -44.4(3) . . . . ?
C3 P1 C9 C14 142.2(3) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C3 C8 C7 -2.5(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
C6 C7 C8 C3 0.7(7) . . . . ?
C8 C3 C4 C5 2.4(6) . . . . ?
C9 P1 C1 C2 83.9(3) . . . . ?
C9 P1 C3 C4 147.4(3) . . . . ?
C9 P1 C3 C8 -30.2(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C9 1.9(6) . . . . ?
C14 C9 C10 C11 -0.7(6) . . . . ?
C15 P2 C2 C1 73.0(3) . . . . ?
C15 P2 C21 C22 154.6(3) . . . . ?
C15 P2 C21 C26 -26.9(3) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 1.7(7) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
C21 P2 C2 C1 -173.4(2) . . . . ?
C21 P2 C15 C16 -54.9(4) . . . . ?
C21 P2 C15 C20 131.9(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C21 C26 C25 -0.2(6) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
Ni2 P3 C27 C27 -44.8(3) . . . 2_656 ?
Ni2 P3 C28 C29 -80.2(4) . . . . ?
Ni2 P3 C28 C33 96.1(3) . . . . ?
Ni2 P3 C34 C35 178.1(3) . . . . ?
Ni2 P3 C34 C39 6.8(4) . . . . ?
P3 C28 C29 C30 177.5(3) . . . . ?
P3 C28 C33 C32 -177.9(4) . . . . ?
P3 C34 C35 C36 -171.2(3) . . . . ?
P3 C34 C39 C38 170.5(3) . . . . ?
C27 P3 C28 C29 39.2(4) . . . . ?
C27 P3 C28 C33 -144.5(4) . . . . ?
C27 P3 C34 C35 61.2(3) . . . . ?
C27 P3 C34 C39 -110.1(3) . . . . ?
C28 P3 C27 C27 -168.2(3) . . . 2_656 ?
C28 P3 C34 C35 -50.7(4) . . . . ?
C28 P3 C34 C39 138.0(3) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C33 C32 -1.7(7) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C31 C32 C33 C28 0.8(7) . . . . ?
C33 C28 C29 C30 1.2(6) . . . . ?
C34 P3 C27 C27 79.5(3) . . . 2_656 ?
C34 P3 C28 C29 146.6(3) . . . . ?
C34 P3 C28 C33 -37.2(4) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C34 C39 C38 -0.7(6) . . . . ?
C35 C36 C37 C38 -1.5(6) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C37 C38 C39 C34 0.0(6) . . . . ?
C39 C34 C35 C36 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.694
