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

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

data_m130306b1
_database_code_depnum_ccdc_archive 'CCDC 1546779'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H27 Br2 N Ni O2 P2, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C29 H29 Br2 Cl2 N Ni O2 P2'
_chemical_formula_weight         774.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   22.729(3)
_cell_length_b                   17.2262(18)
_cell_length_c                   8.1747(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3200.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8490
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    3.397
_exptl_absorpt_correction_T_max  0.6860
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28192
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.937
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             3940
_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       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.107
_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)+(0.0556P)²+3.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1080
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C17 = Cl2-C17 = Cl1'-C17' = Cl2'-C17'
 1.72 with sigma of 0.01
 Cl1-Cl2 = Cl1'-Cl2'
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17')
4. Others
 Sof(Cl1')=Sof(Cl2')=Sof(C17')=Sof(H17C)=Sof(H17D)=0.5*(1-FVAR(2))
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(Cl1)=Sof(Cl2)=0.5*FVAR(2)
 Fixed Sof: H13A(0.5) H13B(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
5.a Riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B,H16C), C17(H17A,H17B), C17'(H17C,H17D)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39216(2) 0.14612(2) 0.81138(4) 0.02629(11) Uani 1 1 d . . . . .
Ni1 Ni 0.36895(2) 0.2500 0.63872(6) 0.01913(13) Uani 1 2 d S T P . .
P1 P 0.34238(3) 0.17595(4) 0.44427(9) 0.02136(17) Uani 1 1 d . . . . .
O1 O 0.22625(17) 0.2500 -0.0271(5) 0.0598(12) Uani 1 2 d S T P . .
O2 O 0.21396(14) 0.2500 0.2443(5) 0.0412(9) Uani 1 2 d S T P . .
N1 N 0.33213(15) 0.2500 0.3101(4) 0.0223(7) Uani 1 2 d S T P . .
C1 C 0.39475(14) 0.1083(2) 0.3580(4) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.39960(16) 0.0336(2) 0.4245(4) 0.0350(8) Uani 1 1 d . . . . .
H2 H 0.3730 0.0176 0.5077 0.042 Uiso 1 1 calc R . . . .
C3 C 0.44249(18) -0.0169(2) 0.3706(5) 0.0443(9) Uani 1 1 d . . . . .
H3 H 0.4455 -0.0674 0.4162 0.053 Uiso 1 1 calc R . . . .
C4 C 0.48146(18) 0.0067(2) 0.2486(5) 0.0474(10) Uani 1 1 d . . . . .
H4 H 0.5113 -0.0277 0.2116 0.057 Uiso 1 1 calc R . . . .
C5 C 0.47688(17) 0.0797(3) 0.1820(4) 0.0432(10) Uani 1 1 d . . . . .
H5 H 0.5032 0.0950 0.0977 0.052 Uiso 1 1 calc R . . . .
C6 C 0.43395(15) 0.1314(2) 0.2370(4) 0.0337(7) Uani 1 1 d . . . . .
H6 H 0.4316 0.1821 0.1919 0.040 Uiso 1 1 calc R . . . .
C7 C 0.27513(14) 0.12133(19) 0.4726(4) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.24038(15) 0.1365(2) 0.6098(4) 0.0332(7) Uani 1 1 d . . . . .
H8 H 0.2526 0.1738 0.6884 0.040 Uiso 1 1 calc R . . . .
C9 C 0.18769(17) 0.0967(3) 0.6306(5) 0.0448(9) Uani 1 1 d . . . . .
H9 H 0.1639 0.1071 0.7235 0.054 Uiso 1 1 calc R . . . .
C10 C 0.16977(18) 0.0422(3) 0.5177(5) 0.0520(11) Uani 1 1 d . . . . .
H10 H 0.1339 0.0149 0.5334 0.062 Uiso 1 1 calc R . . . .
C11 C 0.20412(19) 0.0271(3) 0.3811(5) 0.0526(11) Uani 1 1 d . . . . .
H11 H 0.1916 -0.0101 0.3027 0.063 Uiso 1 1 calc R . . . .
C12 C 0.25668(16) 0.0662(2) 0.3591(5) 0.0392(8) Uani 1 1 d . . . . .
H12 H 0.2803 0.0554 0.2660 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3112(2) 0.2500 0.1393(5) 0.0306(10) Uani 1 2 d S T P . .
H13A H 0.3279 0.2038 0.0845 0.037 Uiso 0.5 1 calc R . . . .
H13B H 0.3279 0.2962 0.0845 0.037 Uiso 0.5 1 calc R . . . .
C14 C 0.2462(2) 0.2500 0.1093(5) 0.0332(10) Uani 1 2 d S T P . .
C15 C 0.1508(3) 0.2500 0.2221(10) 0.073(2) Uani 1 2 d S T P . .
H15A H 0.1421 0.2809 0.1275 0.087 Uiso 0.5 1 d R . . . .
H15B H 0.1335 0.2756 0.3146 0.087 Uiso 0.5 1 d R . . . .
C16 C 0.1247(5) 0.1818(8) 0.2060(19) 0.105(6) Uani 0.5 1 d . . . . .
H16A H 0.0832 0.1896 0.1922 0.158 Uiso 0.5 1 d R . . . .
H16B H 0.1403 0.1559 0.1114 0.158 Uiso 0.5 1 d R . . . .
H16C H 0.1315 0.1504 0.3012 0.158 Uiso 0.5 1 d R . . . .
C17 C 0.0258(4) 0.2679(6) 0.7372(9) 0.051(4) Uani 0.416(2) 1 d D . . A 1
H17A H 0.0316 0.3224 0.7184 0.061 Uiso 0.416(2) 1 d R . . A 1
H17B H -0.0089 0.2500 0.6789 0.061 Uiso 0.832(5) 2 d RS T P A 1
Cl1 Cl 0.01522(11) 0.2500 0.9443(3) 0.1077(13) Uani 0.832(5) 2 d DS T P A 1
Cl2 Cl 0.08514(18) 0.2153(2) 0.6631(6) 0.1072(19) Uani 0.416(2) 1 d D . . A 1
Cl1' Cl 0.0967(4) 0.2500 0.8210(13) 0.059(3) Uani 0.168(5) 2 d DS T P A 2
Cl2' Cl 0.0417(5) 0.2500 0.5141(12) 0.111(7) Uani 0.168(5) 2 d DS T P A 2
C17' C 0.0353(18) 0.220(4) 0.714(3) 0.051(4) Uani 0.084(2) 1 d D . . A 2
H17C H -0.0005 0.2381 0.7642 0.061 Uiso 0.084(2) 1 d R . . A 2
H17D H 0.0352 0.1646 0.7146 0.061 Uiso 0.084(2) 1 d R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3393(5) . ?
Ni1 Br1 2.3393(5) 7_565 ?
Ni1 P1 2.1257(8) . ?
Ni1 P1 2.1258(8) 7_565 ?
P1 P1 2.5511(16) 7_565 ?
P1 N1 1.698(2) . ?
P1 C1 1.809(3) . ?
P1 C7 1.810(3) . ?
O1 C14 1.203(6) . ?
O2 C14 1.324(6) . ?
O2 C15 1.447(6) . ?
N1 P1 1.698(2) 7_565 ?
N1 C13 1.475(5) . ?
C1 C2 1.401(5) . ?
C1 C6 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.499(7) . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9599 . ?
C15 C16 1.323(13) 7_565 ?
C15 C16 1.323(13) . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9599 . ?
C17 C17 0.62(2) 7_565 ?
C17 H17A 0.9599 . ?
C17 H17B 0.9710 . ?
C17 Cl1 1.738(7) . ?
C17 Cl2 1.507(8) 7_565 ?
C17 Cl2 1.735(7) . ?
Cl1 C17 1.738(7) 7_565 ?
Cl2 C17 1.507(8) 7_565 ?
Cl2 Cl2 1.196(8) 7_565 ?
Cl1' C17' 1.723(10) . ?
Cl1' C17' 1.723(10) 7_565 ?
Cl2' C17' 1.721(10) 7_565 ?
Cl2' C17' 1.721(10) . ?
C17' C17' 1.02(15) 7_565 ?
C17' H17C 0.9599 . ?
C17' H17D 0.9599 . ?

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 Br1 99.80(3) . 7_565 ?
P1 Ni1 Br1 166.97(3) 7_565 . ?
P1 Ni1 Br1 93.22(2) 7_565 7_565 ?
P1 Ni1 Br1 93.23(2) . . ?
P1 Ni1 Br1 166.97(3) . 7_565 ?
P1 Ni1 P1 73.75(4) . 7_565 ?
Ni1 P1 P1 53.13(2) . 7_565 ?
N1 P1 Ni1 94.09(9) . . ?
N1 P1 P1 41.32(8) . 7_565 ?
N1 P1 C1 108.79(15) . . ?
N1 P1 C7 110.94(16) . . ?
C1 P1 Ni1 119.41(10) . . ?
C1 P1 P1 130.10(11) . 7_565 ?
C1 P1 C7 105.72(15) . . ?
C7 P1 Ni1 117.14(11) . . ?
C7 P1 P1 121.32(11) . 7_565 ?
C14 O2 C15 116.3(5) . . ?
P1 N1 P1 97.36(17) 7_565 . ?
C13 N1 P1 130.96(9) . 7_565 ?
C13 N1 P1 130.96(9) . . ?
C2 C1 P1 119.5(3) . . ?
C6 C1 P1 121.0(3) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 118.9(2) . . ?
C12 C7 P1 121.6(3) . . ?
C12 C7 C8 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
N1 C13 H13A 107.8 . . ?
N1 C13 H13B 107.8 . . ?
N1 C13 C14 118.2(4) . . ?
H13A C13 H13B 107.1 . . ?
C14 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
O1 C14 O2 124.3(5) . . ?
O1 C14 C13 121.5(4) . . ?
O2 C14 C13 114.1(4) . . ?
O2 C15 H15A 107.8 . . ?
O2 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 O2 117.2(6) . . ?
C16 C15 O2 117.2(6) 7_565 . ?
C16 C15 H15A 48.3 7_565 . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 107.6 . . ?
C16 C15 H15B 59.1 7_565 . ?
C16 C15 C16 125.3(11) 7_565 . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 H16C 110.2 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C17 H17A 167.8 7_565 . ?
C17 C17 H17B 71.5 7_565 . ?
C17 C17 Cl1 79.8(3) 7_565 . ?
C17 C17 Cl2 101.1(4) 7_565 7_565 ?
C17 C17 Cl2 58.5(4) 7_565 . ?
H17A C17 H17B 110.1 . . ?
Cl1 C17 H17A 110.4 . . ?
Cl1 C17 H17B 108.0 . . ?
Cl2 C17 H17A 68.0 7_565 . ?
Cl2 C17 H17A 110.4 . . ?
Cl2 C17 H17B 126.2 7_565 . ?
Cl2 C17 H17B 107.1 . . ?
Cl2 C17 Cl1 123.3(6) 7_565 . ?
Cl2 C17 Cl1 110.8(5) . . ?
Cl2 C17 Cl2 42.6(3) 7_565 . ?
C17 Cl1 C17 20.5(7) 7_565 . ?
C17 Cl2 C17 20.4(7) 7_565 . ?
Cl2 Cl2 C17 78.9(4) 7_565 7_565 ?
Cl2 Cl2 C17 58.5(4) 7_565 . ?
C17' Cl1' C17' 34(5) . 7_565 ?
C17' Cl2' C17' 35(5) 7_565 . ?
Cl1' C17' H17C 112.2 . . ?
Cl1' C17' H17D 107.4 . . ?
Cl2' C17' Cl1' 109.0(8) . . ?
Cl2' C17' H17C 112.3 . . ?
Cl2' C17' H17D 107.4 . . ?
C17' C17' Cl1' 73(3) 7_565 . ?
C17' C17' Cl2' 73(3) 7_565 . ?
C17' C17' H17C 71.4 7_565 . ?
C17' C17' H17D 179.7 7_565 . ?
H17C C17' H17D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 N1 P1 -7.06(15) . . . 7_565 ?
Ni1 P1 N1 C13 -178.0(4) . . . . ?
Ni1 P1 C1 C2 89.8(3) . . . . ?
Ni1 P1 C1 C6 -84.3(3) . . . . ?
Ni1 P1 C7 C8 7.4(3) . . . . ?
Ni1 P1 C7 C12 -174.2(3) . . . . ?
P1 P1 N1 C13 -170.9(5) 7_565 . . . ?
P1 P1 C1 C2 154.6(2) 7_565 . . . ?
P1 P1 C1 C6 -19.5(3) 7_565 . . . ?
P1 P1 C7 C8 -54.1(3) 7_565 . . . ?
P1 P1 C7 C12 124.3(3) 7_565 . . . ?
P1 N1 C13 C14 -84.0(3) 7_565 . . . ?
P1 N1 C13 C14 84.0(3) . . . . ?
P1 C1 C2 C3 -174.5(3) . . . . ?
P1 C1 C6 C5 175.0(3) . . . . ?
P1 C7 C8 C9 178.1(3) . . . . ?
P1 C7 C12 C11 -177.9(3) . . . . ?
N1 P1 C1 C2 -164.1(3) . . . . ?
N1 P1 C1 C6 21.9(3) . . . . ?
N1 P1 C7 C8 -99.0(3) . . . . ?
N1 P1 C7 C12 79.4(3) . . . . ?
N1 C13 C14 O1 180.000(0) . . . . ?
N1 C13 C14 O2 0.000(0) . . . . ?
C1 P1 N1 P1 -130.04(15) . . . 7_565 ?
C1 P1 N1 C13 59.0(4) . . . . ?
C1 P1 C7 C8 143.2(3) . . . . ?
C1 P1 C7 C12 -38.4(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 P1 N1 P1 114.07(16) . . . 7_565 ?
C7 P1 N1 C13 -56.9(4) . . . . ?
C7 P1 C1 C2 -44.9(3) . . . . ?
C7 P1 C1 C6 141.1(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C7 C12 C11 0.5(6) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C11 C12 C7 -0.6(7) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
C14 O2 C15 C16 -87.3(10) . . . 7_565 ?
C14 O2 C15 C16 87.3(10) . . . . ?
C15 O2 C14 O1 0.000(0) . . . . ?
C15 O2 C14 C13 180.000(0) . . . . ?
C17 C17 Cl2 Cl2 180.004(2) 7_565 . . 7_565 ?
Cl1 C17 Cl2 C17 62.9(6) . . . 7_565 ?
Cl1 C17 Cl2 Cl2 -117.1(6) . . . 7_565 ?
Cl2 C17 Cl1 C17 -96.6(7) 7_565 . . 7_565 ?
Cl2 C17 Cl1 C17 -50.5(6) . . . 7_565 ?
Cl2 C17 Cl2 C17 179.996(2) 7_565 . . 7_565 ?
C17' Cl1' C17' Cl2' 64(4) 7_565 . . . ?
C17' Cl2' C17' Cl1' -64(4) 7_565 . . . ?

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1546778'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H29 Br2 N Ni P2, C H2 Cl2'
_chemical_formula_sum            'C33 H31 Br2 Cl2 N Ni P2'
_chemical_formula_weight         792.96
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.679(3)
_cell_length_b                   8.898(2)
_cell_length_c                   16.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.789(5)
_cell_angle_gamma                90
_cell_volume                     1668.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  0.6960
_exptl_absorpt_correction_T_min  0.5620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14193
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         1.268
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3889
_reflns_number_total             5868
_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       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 1102 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      0.817
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-Cl1 = C33-Cl2 = C33'-Cl1' = C33'-Cl2'
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C33')
\\sim Ueq, Uanis(Cl1') \\sim Ueq, Uanis(Cl2') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl2) = Uanis(Cl2')
Uanis(Cl1) = Uanis(Cl1')
4. Others
 Sof(Cl1')=Sof(Cl2')=Sof(C33')=Sof(H33C)=Sof(H33D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C33)=Sof(H33A)=Sof(H33B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C33(H33A,H33B), C33'(H33C,H33D)
5.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.74901(9) 0.35672(11) 0.24677(5) 0.0177(2) Uani 1 1 d . . . . .
Br1 Br 0.80405(7) 0.55746(9) 0.16333(4) 0.0273(2) Uani 1 1 d . . . . .
Br2 Br 0.79354(8) 0.45634(9) 0.37732(4) 0.0309(2) Uani 1 1 d . . . . .
P1 P 0.68582(19) 0.2322(2) 0.14226(12) 0.0179(5) Uani 1 1 d . . . . .
P2 P 0.70100(19) 0.1413(2) 0.29289(11) 0.0176(5) Uani 1 1 d . . . . .
N1 N 0.6703(5) 0.0712(7) 0.1965(3) 0.0193(15) Uani 1 1 d . . . . .
C1 C 0.5451(7) 0.2858(9) 0.1012(4) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.4887(7) 0.4008(9) 0.1385(4) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.5278 0.4619 0.1787 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3750(7) 0.4284(11) 0.1181(4) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.3359 0.5092 0.1434 0.047 Uiso 1 1 calc R . . . .
C4 C 0.3181(8) 0.3365(12) 0.0599(5) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.2387 0.3516 0.0483 0.065 Uiso 1 1 calc R . . . .
C5 C 0.3745(8) 0.2251(11) 0.0194(5) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.3358 0.1653 -0.0216 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4888(7) 0.2013(9) 0.0393(4) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.5297 0.1263 0.0104 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7752(7) 0.1976(9) 0.0553(4) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.7578(7) 0.2773(8) -0.0183(4) 0.024(2) Uani 1 1 d . . . . .
H8 H 0.6957 0.3458 -0.0244 0.029 Uiso 1 1 calc R . . . .
C9 C 0.8317(7) 0.2560(10) -0.0825(4) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.8196 0.3103 -0.1329 0.039 Uiso 1 1 calc R . . . .
C10 C 0.9219(7) 0.1584(10) -0.0752(5) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.9725 0.1461 -0.1199 0.046 Uiso 1 1 calc R . . . .
C11 C 0.9385(7) 0.0786(10) -0.0027(5) 0.035(2) Uani 1 1 d . . . . .
H11 H 1.0009 0.0103 0.0028 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8660(7) 0.0966(8) 0.0616(4) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.8777 0.0396 0.1112 0.036 Uiso 1 1 calc R . . . .
C13 C 0.6211(7) -0.0730(9) 0.1661(4) 0.023(2) Uani 1 1 d . . . . .
H13A H 0.6834 -0.1479 0.1623 0.027 Uiso 1 1 calc R . . . .
H13B H 0.5876 -0.0580 0.1093 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5299(6) -0.1347(8) 0.2214(4) 0.0168(18) Uani 1 1 d . . . . .
C15 C 0.4228(7) -0.0684(9) 0.2247(4) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.4048 0.0146 0.1895 0.031 Uiso 1 1 calc R . . . .
C16 C 0.3419(7) -0.1210(9) 0.2782(4) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.2690 -0.0740 0.2798 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3671(8) -0.2438(9) 0.3303(5) 0.025(2) Uani 1 1 d . . . . .
C18 C 0.4740(7) -0.3100(9) 0.3269(4) 0.024(2) Uani 1 1 d . . . . .
H18 H 0.4918 -0.3934 0.3618 0.029 Uiso 1 1 calc R . . . .
C19 C 0.5552(7) -0.2571(8) 0.2737(4) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.6283 -0.3037 0.2725 0.025 Uiso 1 1 calc R . . . .
C20 C 0.2801(7) -0.2914(9) 0.3937(4) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.2102 -0.2313 0.3859 0.065 Uiso 1 1 calc R . . . .
H20B H 0.2616 -0.3980 0.3859 0.065 Uiso 1 1 calc R . . . .
H20C H 0.3122 -0.2755 0.4501 0.065 Uiso 1 1 calc R . . . .
C21 C 0.5776(6) 0.1376(8) 0.3591(4) 0.0156(18) Uani 1 1 d . . . . .
C22 C 0.4948(7) 0.2512(9) 0.3488(4) 0.023(2) Uani 1 1 d . . . . .
H22 H 0.5063 0.3294 0.3097 0.028 Uiso 1 1 calc R . . . .
C23 C 0.3965(7) 0.2506(9) 0.3951(4) 0.025(2) Uani 1 1 d . . . . .
H23 H 0.3405 0.3272 0.3875 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3812(7) 0.1372(9) 0.4522(4) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.3139 0.1354 0.4840 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4617(7) 0.0280(9) 0.4634(4) 0.026(2) Uani 1 1 d . . . . .
H25 H 0.4501 -0.0478 0.5039 0.031 Uiso 1 1 calc R . . . .
C26 C 0.5601(6) 0.0241(8) 0.4175(4) 0.021(2) Uani 1 1 d . . . . .
H26 H 0.6147 -0.0541 0.4256 0.025 Uiso 1 1 calc R . . . .
C27 C 0.8097(6) 0.0263(8) 0.3430(4) 0.0163(19) Uani 1 1 d . . . . .
C28 C 0.8598(7) -0.0947(8) 0.3051(5) 0.029(2) Uani 1 1 d . . . . .
H28 H 0.8361 -0.1211 0.2499 0.035 Uiso 1 1 calc R . . . .
C29 C 0.9430(7) -0.1776(9) 0.3455(5) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.9747 -0.2624 0.3187 0.042 Uiso 1 1 calc R . . . .
C30 C 0.9813(7) -0.1390(9) 0.4249(4) 0.035(2) Uani 1 1 d . . . . .
H30 H 1.0403 -0.1954 0.4525 0.041 Uiso 1 1 calc R . . . .
C31 C 0.9327(7) -0.0174(10) 0.4634(4) 0.036(3) Uani 1 1 d . . . . .
H31 H 0.9587 0.0092 0.5181 0.044 Uiso 1 1 calc R . . . .
C32 C 0.8478(6) 0.0663(9) 0.4249(4) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.8150 0.1495 0.4526 0.030 Uiso 1 1 calc R . . . .
Cl1 Cl 0.864(6) 0.908(6) 0.702(3) 0.0612(14) Uani 0.131(12) 1 d D U P A 1
Cl2 Cl 0.936(3) 0.653(4) 0.780(2) 0.0663(14) Uani 0.131(12) 1 d D U P A 1
C33 C 0.899(7) 0.719(6) 0.678(2) 0.07(3) Uani 0.131(12) 1 d D U P A 1
H33A H 0.8317 0.6645 0.6540 0.087 Uiso 0.131(12) 1 calc R . P A 1
H33B H 0.9635 0.7123 0.6405 0.087 Uiso 0.131(12) 1 calc R . P A 1
Cl1' Cl 0.8706(7) 0.9419(7) 0.7221(4) 0.0612(14) Uani 0.869(12) 1 d D U P A 2
Cl2' Cl 0.8824(5) 0.6446(5) 0.7988(3) 0.0663(14) Uani 0.869(12) 1 d D U P A 2
C33' C 0.9568(9) 0.7835(11) 0.7447(8) 0.078(5) Uani 0.869(12) 1 d D U P A 2
H33C H 0.9841 0.7406 0.6920 0.094 Uiso 0.869(12) 1 calc R . P A 2
H33D H 1.0248 0.8152 0.7787 0.094 Uiso 0.869(12) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Br1 2.3353(13) . ?
Ni1 Br2 2.3206(12) . ?
Ni1 P1 2.124(2) . ?
Ni1 P2 2.136(2) . ?
P1 P2 2.552(3) . ?
P1 N1 1.690(6) . ?
P1 C1 1.816(8) . ?
P1 C7 1.796(7) . ?
P2 N1 1.697(5) . ?
P2 C21 1.817(7) . ?
P2 C27 1.801(7) . ?
N1 C13 1.482(8) . ?
C1 C2 1.366(10) . ?
C1 C6 1.395(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(9) . ?
C7 C12 1.391(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(9) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(9) . ?
C14 C15 1.385(9) . ?
C14 C19 1.402(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(10) . ?
C17 C18 1.383(10) . ?
C17 C20 1.521(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(10) . ?
C21 C26 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(9) . ?
C27 C32 1.421(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(9) . ?
C32 H32 0.9500 . ?
Cl1 C33 1.776(14) . ?
Cl2 C33 1.771(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl1' C33' 1.763(10) . ?
Cl2' C33' 1.757(9) . ?
C33' H33C 0.9900 . ?
C33' H33D 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
Br2 Ni1 Br1 99.70(5) . . ?
P1 Ni1 Br1 92.31(7) . . ?
P1 Ni1 Br2 167.38(8) . . ?
P1 Ni1 P2 73.60(8) . . ?
P2 Ni1 Br1 164.86(7) . . ?
P2 Ni1 Br2 94.77(6) . . ?
Ni1 P1 P2 53.41(7) . . ?
N1 P1 Ni1 94.31(19) . . ?
N1 P1 P2 41.22(18) . . ?
N1 P1 C1 107.4(3) . . ?
N1 P1 C7 109.2(3) . . ?
C1 P1 Ni1 116.0(3) . . ?
C1 P1 P2 117.6(2) . . ?
C7 P1 Ni1 120.5(3) . . ?
C7 P1 P2 131.1(3) . . ?
C7 P1 C1 107.7(3) . . ?
Ni1 P2 P1 52.99(7) . . ?
N1 P2 Ni1 93.7(2) . . ?
N1 P2 P1 41.0(2) . . ?
N1 P2 C21 112.2(3) . . ?
N1 P2 C27 108.9(3) . . ?
C21 P2 Ni1 116.1(3) . . ?
C21 P2 P1 121.8(2) . . ?
C27 P2 Ni1 118.4(3) . . ?
C27 P2 P1 129.1(2) . . ?
C27 P2 C21 106.8(3) . . ?
P1 N1 P2 97.8(3) . . ?
C13 N1 P1 127.7(4) . . ?
C13 N1 P2 133.4(4) . . ?
C2 C1 P1 118.7(6) . . ?
C2 C1 C6 119.6(8) . . ?
C6 C1 P1 121.2(7) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(9) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(9) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 120.1(6) . . ?
C8 C7 C12 118.9(7) . . ?
C12 C7 P1 121.0(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(8) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(8) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(7) . . ?
C11 C12 H12 119.6 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
N1 C13 C14 113.2(6) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C15 C14 C13 121.5(7) . . ?
C15 C14 C19 118.8(7) . . ?
C19 C14 C13 119.7(7) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(8) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C20 119.0(8) . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 C20 122.1(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(7) . . ?
C18 C19 H19 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 118.3(6) . . ?
C26 C21 P2 122.8(6) . . ?
C26 C21 C22 118.9(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(8) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(7) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 120.7 . . ?
C25 C26 C21 118.7(7) . . ?
C25 C26 H26 120.7 . . ?
C28 C27 P2 123.4(5) . . ?
C28 C27 C32 118.7(7) . . ?
C32 C27 P2 117.9(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(7) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(8) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(7) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.6 . . ?
C31 C32 C27 118.8(8) . . ?
C31 C32 H32 120.6 . . ?
Cl1 C33 H33A 111.8 . . ?
Cl1 C33 H33B 111.8 . . ?
Cl2 C33 Cl1 100(3) . . ?
Cl2 C33 H33A 111.8 . . ?
Cl2 C33 H33B 111.8 . . ?
H33A C33 H33B 109.6 . . ?
Cl1' C33' H33C 109.2 . . ?
Cl1' C33' H33D 109.2 . . ?
Cl2' C33' Cl1' 112.1(6) . . ?
Cl2' C33' H33C 109.2 . . ?
Cl2' C33' H33D 109.2 . . ?
H33C C33' H33D 107.9 . . ?

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 N1 P2 6.8(3) . . . . ?
Ni1 P1 N1 C13 175.9(6) . . . . ?
Ni1 P1 C1 C2 0.1(7) . . . . ?
Ni1 P1 C1 C6 -172.3(5) . . . . ?
Ni1 P1 C7 C8 -104.8(6) . . . . ?
Ni1 P1 C7 C12 72.1(7) . . . . ?
Ni1 P2 N1 P1 -6.7(3) . . . . ?
Ni1 P2 N1 C13 -174.8(7) . . . . ?
Ni1 P2 C21 C22 26.5(6) . . . . ?
Ni1 P2 C21 C26 -155.7(5) . . . . ?
Ni1 P2 C27 C28 -103.1(7) . . . . ?
Ni1 P2 C27 C32 74.8(6) . . . . ?
P1 P2 N1 C13 -168.1(9) . . . . ?
P1 P2 C21 C22 -34.5(7) . . . . ?
P1 P2 C21 C26 143.3(5) . . . . ?
P1 P2 C27 C28 -39.4(8) . . . . ?
P1 P2 C27 C32 138.5(5) . . . . ?
P1 N1 C13 C14 -129.1(6) . . . . ?
P1 C1 C2 C3 -169.4(6) . . . . ?
P1 C1 C6 C5 167.7(6) . . . . ?
P1 C7 C8 C9 176.0(6) . . . . ?
P1 C7 C12 C11 -175.4(6) . . . . ?
P2 P1 N1 C13 169.1(8) . . . . ?
P2 P1 C1 C2 60.6(7) . . . . ?
P2 P1 C1 C6 -111.8(6) . . . . ?
P2 P1 C7 C8 -171.0(5) . . . . ?
P2 P1 C7 C12 5.9(8) . . . . ?
P2 N1 C13 C14 35.9(10) . . . . ?
P2 C21 C22 C23 177.2(6) . . . . ?
P2 C21 C26 C25 -178.0(5) . . . . ?
P2 C27 C28 C29 179.2(6) . . . . ?
P2 C27 C32 C31 -178.3(6) . . . . ?
N1 P1 C1 C2 104.1(6) . . . . ?
N1 P1 C1 C6 -68.3(7) . . . . ?
N1 P1 C7 C8 147.9(6) . . . . ?
N1 P1 C7 C12 -35.2(7) . . . . ?
N1 P2 C21 C22 -79.6(6) . . . . ?
N1 P2 C21 C26 98.2(6) . . . . ?
N1 P2 C27 C28 2.1(8) . . . . ?
N1 P2 C27 C32 180.0(5) . . . . ?
N1 C13 C14 C15 71.7(8) . . . . ?
N1 C13 C14 C19 -105.1(8) . . . . ?
C1 P1 N1 P2 -112.2(3) . . . . ?
C1 P1 N1 C13 56.9(7) . . . . ?
C1 P1 C7 C8 31.5(7) . . . . ?
C1 P1 C7 C12 -151.6(6) . . . . ?
C1 C2 C3 C4 0.9(12) . . . . ?
C2 C1 C6 C5 -4.7(12) . . . . ?
C2 C3 C4 C5 -3.7(13) . . . . ?
C3 C4 C5 C6 2.3(13) . . . . ?
C4 C5 C6 C1 1.9(13) . . . . ?
C6 C1 C2 C3 3.2(12) . . . . ?
C7 P1 N1 P2 131.2(3) . . . . ?
C7 P1 N1 C13 -59.7(7) . . . . ?
C7 P1 C1 C2 -138.4(6) . . . . ?
C7 P1 C1 C6 49.2(7) . . . . ?
C7 C8 C9 C10 -0.2(13) . . . . ?
C8 C7 C12 C11 1.5(12) . . . . ?
C8 C9 C10 C11 0.8(14) . . . . ?
C9 C10 C11 C12 -0.2(13) . . . . ?
C10 C11 C12 C7 -1.0(13) . . . . ?
C12 C7 C8 C9 -1.0(12) . . . . ?
C13 C14 C15 C16 -176.9(6) . . . . ?
C13 C14 C19 C18 177.2(7) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
C15 C14 C19 C18 0.4(11) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C15 C16 C17 C20 175.0(7) . . . . ?
C16 C17 C18 C19 0.2(12) . . . . ?
C17 C18 C19 C14 -0.4(12) . . . . ?
C19 C14 C15 C16 0.0(11) . . . . ?
C20 C17 C18 C19 -174.6(7) . . . . ?
C21 P2 N1 P1 113.5(3) . . . . ?
C21 P2 N1 C13 -54.6(8) . . . . ?
C21 P2 C27 C28 123.5(7) . . . . ?
C21 P2 C27 C32 -58.6(6) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
C22 C21 C26 C25 -0.1(10) . . . . ?
C22 C23 C24 C25 0.4(12) . . . . ?
C23 C24 C25 C26 -1.2(12) . . . . ?
C24 C25 C26 C21 1.1(11) . . . . ?
C26 C21 C22 C23 -0.7(11) . . . . ?
C27 P2 N1 P1 -128.5(3) . . . . ?
C27 P2 N1 C13 63.4(7) . . . . ?
C27 P2 C21 C22 161.1(6) . . . . ?
C27 P2 C21 C26 -21.1(7) . . . . ?
C27 C28 C29 C30 -1.9(13) . . . . ?
C28 C27 C32 C31 -0.2(12) . . . . ?
C28 C29 C30 C31 1.3(13) . . . . ?
C29 C30 C31 C32 -0.2(14) . . . . ?
C30 C31 C32 C27 -0.3(13) . . . . ?
C32 C27 C28 C29 1.3(12) . . . . ?

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

data_shelxl-sr_sq
_database_code_depnum_ccdc_archive 'CCDC 1546783'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H55 B Br F4 Fe N Ni O3 P4 S2'
_chemical_formula_weight         1283.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   43.117(4)
_cell_length_b                   13.4841(15)
_cell_length_c                   27.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.734(8)
_cell_angle_gamma                90
_cell_volume                     13720(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    365
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             5248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.271
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            47961
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             12055
_reflns_number_gt                7880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0943P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12055
_refine_ls_number_parameters     727
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.16509(2) 0.56125(3) 0.15647(2) 0.03737(17) Uani 1 1 d . . . . .
Ni1 Ni 0.13964(2) 0.43779(4) 0.06605(2) 0.03190(18) Uani 1 1 d . . . . .
Fe1 Fe 0.09863(2) 0.56316(4) 0.10695(3) 0.0312(2) Uani 1 1 d . . . . .
S1 S 0.10135(3) 0.56354(7) 0.02344(5) 0.0331(3) Uani 1 1 d . . . . .
S2 S 0.10232(3) 0.39242(8) 0.09801(5) 0.0342(3) Uani 1 1 d . . . . .
P1 P 0.10079(3) 0.55912(9) 0.19088(5) 0.0392(3) Uani 1 1 d . . . . .
P2 P 0.09945(3) 0.72837(9) 0.11395(6) 0.0440(4) Uani 1 1 d . . . . .
P3 P 0.16907(3) 0.44881(9) 0.02027(5) 0.0382(3) Uani 1 1 d . . . . .
P4 P 0.16500(3) 0.29566(9) 0.07641(5) 0.0375(3) Uani 1 1 d . . . . .
O1 O 0.02152(9) 0.5638(2) 0.05155(14) 0.0406(8) Uani 1 1 d . . . . .
O2 O 0.25597(12) 0.1787(3) 0.0524(2) 0.0872(15) Uani 1 1 d . . . . .
O3 O 0.25170(9) 0.3235(3) 0.09060(17) 0.0628(11) Uani 1 1 d . . . . .
N1 N 0.17972(11) 0.3240(3) 0.03043(18) 0.0479(11) Uani 1 1 d . . . . .
C1 C 0.05268(13) 0.5630(3) 0.07379(18) 0.0326(11) Uani 1 1 d . . . . .
C2 C 0.10117(15) 0.6861(4) 0.2138(2) 0.0593(17) Uani 1 1 d . . . . .
H2 H 0.1010 0.7004 0.2479 0.071 Uiso 1 1 calc R U . . .
C3 C 0.10171(14) 0.7588(4) 0.1806(2) 0.0565(16) Uani 1 1 d . . . . .
H3 H 0.1033 0.8260 0.1920 0.068 Uiso 1 1 calc R U . . .
C4 C 0.06092(13) 0.5059(5) 0.1884(2) 0.0509(14) Uani 1 1 d . . . . .
C5 C 0.03465(15) 0.5641(5) 0.1895(2) 0.0646(17) Uani 1 1 d . . . . .
H5 H 0.0374 0.6341 0.1925 0.078 Uiso 1 1 calc R U . . .
C6 C 0.00403(17) 0.5203(7) 0.1861(3) 0.079(2) Uani 1 1 d . . . . .
H6 H -0.0133 0.5609 0.1880 0.095 Uiso 1 1 calc R U . . .
C7 C -0.00085(19) 0.4222(7) 0.1801(3) 0.082(2) Uani 1 1 d . . . . .
H7 H -0.0214 0.3929 0.1783 0.098 Uiso 1 1 calc R U . . .
C8 C 0.0237(2) 0.3650(7) 0.1767(3) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.0194 0.2956 0.1712 0.114 Uiso 1 1 calc R U . . .
C9 C 0.05452(17) 0.4022(5) 0.1809(3) 0.0708(18) Uani 1 1 d . . . . .
H9 H 0.0713 0.3593 0.1789 0.085 Uiso 1 1 calc R U . . .
C10 C 0.13851(12) 0.5019(4) 0.25230(19) 0.0409(12) Uani 1 1 d . . . . .
C11 C 0.16062(14) 0.5585(4) 0.3003(2) 0.0552(16) Uani 1 1 d . . . . .
H11 H 0.1561 0.6272 0.3011 0.066 Uiso 1 1 calc R U . . .
C12 C 0.18910(14) 0.5143(5) 0.3464(2) 0.0603(16) Uani 1 1 d . . . . .
H12 H 0.2041 0.5533 0.3786 0.072 Uiso 1 1 calc R U . . .
C13 C 0.19601(15) 0.4165(5) 0.3464(2) 0.0642(17) Uani 1 1 d . . . . .
H13 H 0.2154 0.3866 0.3786 0.077 Uiso 1 1 calc R U . . .
C14 C 0.17432(18) 0.3603(5) 0.2988(2) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.1789 0.2915 0.2983 0.093 Uiso 1 1 calc R U . . .
C15 C 0.14668(16) 0.4031(4) 0.2530(2) 0.0679(19) Uani 1 1 d . . . . .
H15 H 0.1325 0.3638 0.2204 0.081 Uiso 1 1 calc R U . . .
C16 C 0.05819(13) 0.7888(3) 0.0613(2) 0.0474(14) Uani 1 1 d . . . . .
C17 C 0.03488(15) 0.8329(4) 0.0770(3) 0.0677(18) Uani 1 1 d . . . . .
H17 H 0.0415 0.8359 0.1160 0.081 Uiso 1 1 calc R U . . .
C18 C 0.00243(16) 0.8721(5) 0.0368(3) 0.078(2) Uani 1 1 d . . . . .
H18 H -0.0127 0.9033 0.0483 0.094 Uiso 1 1 calc R U . . .
C19 C -0.00799(16) 0.8663(4) -0.0194(3) 0.0680(19) Uani 1 1 d . . . . .
H19 H -0.0302 0.8934 -0.0470 0.082 Uiso 1 1 calc R U . . .
C20 C 0.01471(17) 0.8192(4) -0.0361(3) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.0079 0.8155 -0.0751 0.085 Uiso 1 1 calc R U . . .
C21 C 0.04689(15) 0.7787(4) 0.0045(3) 0.0619(17) Uani 1 1 d . . . . .
H21 H 0.0613 0.7435 -0.0070 0.074 Uiso 1 1 calc R U . . .
C22 C 0.13512(14) 0.8007(3) 0.1132(3) 0.0550(16) Uani 1 1 d . . . . .
C23 C 0.15797(18) 0.8577(5) 0.1594(3) 0.096(3) Uani 1 1 d . . . . .
H23 H 0.1550 0.8604 0.1917 0.115 Uiso 1 1 calc R U . . .
C24 C 0.1853(2) 0.9110(6) 0.1584(4) 0.116(4) Uani 1 1 d . . . . .
H24 H 0.2004 0.9512 0.1901 0.139 Uiso 1 1 calc R U . . .
C25 C 0.19122(18) 0.9074(5) 0.1135(5) 0.091(3) Uani 1 1 d . . . . .
H25 H 0.2112 0.9398 0.1149 0.110 Uiso 1 1 calc R U . . .
C26 C 0.1671(2) 0.8552(5) 0.0658(5) 0.115(3) Uani 1 1 d . . . . .
H26 H 0.1690 0.8570 0.0325 0.138 Uiso 1 1 calc R U . . .
C27 C 0.13963(19) 0.7991(5) 0.0668(4) 0.096(3) Uani 1 1 d . . . . .
H27 H 0.1242 0.7599 0.0349 0.115 Uiso 1 1 calc R U . . .
C28 C 0.06165(11) 0.4997(3) -0.03091(18) 0.0374(12) Uani 1 1 d . . . . .
H28A H 0.0403 0.5299 -0.0322 0.045 Uiso 1 1 calc R U . . .
H28B H 0.0599 0.5114 -0.0681 0.045 Uiso 1 1 calc R U . . .
C29 C 0.06053(12) 0.3874(3) -0.02265(18) 0.0404(12) Uani 1 1 d . . . . .
H29A H 0.0383 0.3611 -0.0549 0.048 Uiso 1 1 calc R U . . .
H29B H 0.0808 0.3568 -0.0246 0.048 Uiso 1 1 calc R U . . .
C30 C 0.06213(11) 0.3528(3) 0.03229(19) 0.0394(12) Uani 1 1 d . . . . .
H30A H 0.0609 0.2795 0.0320 0.047 Uiso 1 1 calc R U . . .
H30B H 0.0408 0.3783 0.0329 0.047 Uiso 1 1 calc R U . . .
C31 C 0.14182(13) 0.4755(4) -0.0548(2) 0.0497(14) Uani 1 1 d . . . . .
C32 C 0.13774(18) 0.5741(5) -0.0711(2) 0.0708(19) Uani 1 1 d . . . . .
H32 H 0.1522 0.6235 -0.0448 0.085 Uiso 1 1 calc R U . . .
C33 C 0.1122(2) 0.6007(6) -0.1265(3) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.1092 0.6686 -0.1373 0.103 Uiso 1 1 calc R U . . .
C34 C 0.09177(19) 0.5308(7) -0.1648(3) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.0745 0.5496 -0.2022 0.104 Uiso 1 1 calc R U . . .
C35 C 0.09622(17) 0.4296(6) -0.1489(3) 0.076(2) Uani 1 1 d . . . . .
H35 H 0.0823 0.3804 -0.1759 0.091 Uiso 1 1 calc R U . . .
C36 C 0.12110(14) 0.4021(5) -0.0934(2) 0.0646(17) Uani 1 1 d . . . . .
H36 H 0.1238 0.3345 -0.0822 0.078 Uiso 1 1 calc R U . . .
C37 C 0.20797(13) 0.5269(4) 0.0419(2) 0.0437(12) Uani 1 1 d . . . . .
C38 C 0.22843(18) 0.5190(6) 0.0139(3) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.2216 0.4723 -0.0159 0.098 Uiso 1 1 calc R U . . .
C39 C 0.2576(2) 0.5773(6) 0.0291(4) 0.099(3) Uani 1 1 d . . . . .
H39 H 0.2714 0.5702 0.0109 0.119 Uiso 1 1 calc R U . . .
C40 C 0.2670(2) 0.6482(6) 0.0724(4) 0.114(3) Uani 1 1 d . . . . .
H40 H 0.2854 0.6952 0.0804 0.136 Uiso 1 1 calc R U . . .
C41 C 0.2492(2) 0.6485(7) 0.1032(4) 0.143(4) Uani 1 1 d . . . . .
H41 H 0.2578 0.6877 0.1364 0.172 Uiso 1 1 calc R U . . .
C42 C 0.21874(19) 0.5911(6) 0.0849(3) 0.094(3) Uani 1 1 d . . . . .
H42 H 0.2051 0.5976 0.1035 0.113 Uiso 1 1 calc R U . . .
C43 C 0.20056(12) 0.2550(3) 0.1451(2) 0.0419(12) Uani 1 1 d . . . . .
C44 C 0.20724(14) 0.3116(4) 0.1919(2) 0.0583(16) Uani 1 1 d . . . . .
H44 H 0.1932 0.3686 0.1879 0.070 Uiso 1 1 calc R U . . .
C45 C 0.23451(17) 0.2838(5) 0.2444(3) 0.079(2) Uani 1 1 d . . . . .
H45 H 0.2399 0.3233 0.2766 0.095 Uiso 1 1 calc R U . . .
C46 C 0.25448(16) 0.1973(5) 0.2507(3) 0.0711(19) Uani 1 1 d . . . . .
H46 H 0.2729 0.1776 0.2871 0.085 Uiso 1 1 calc R U . . .
C47 C 0.24722(14) 0.1420(4) 0.2042(3) 0.0586(16) Uani 1 1 d . . . . .
H47 H 0.2607 0.0837 0.2084 0.070 Uiso 1 1 calc R U . . .
C48 C 0.22084(14) 0.1698(4) 0.1520(2) 0.0541(15) Uani 1 1 d . . . . .
H48 H 0.2161 0.1311 0.1198 0.065 Uiso 1 1 calc R U . . .
C49 C 0.13616(13) 0.1870(3) 0.0488(2) 0.0481(14) Uani 1 1 d . . . . .
C50 C 0.12819(13) 0.1350(4) 0.0857(3) 0.0580(16) Uani 1 1 d . . . . .
H50 H 0.1394 0.1528 0.1246 0.070 Uiso 1 1 calc R U . . .
C51 C 0.10361(16) 0.0567(4) 0.0652(4) 0.077(2) Uani 1 1 d . . . . .
H51 H 0.0978 0.0222 0.0900 0.092 Uiso 1 1 calc R U . . .
C52 C 0.08786(19) 0.0300(4) 0.0089(4) 0.086(3) Uani 1 1 d . . . . .
H52 H 0.0713 -0.0234 -0.0051 0.103 Uiso 1 1 calc R U . . .
C53 C 0.09606(18) 0.0802(5) -0.0265(4) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.0856 0.0603 -0.0650 0.101 Uiso 1 1 calc R U . . .
C54 C 0.11985(15) 0.1615(4) -0.0073(3) 0.0660(18) Uani 1 1 d . . . . .
H54 H 0.1244 0.1980 -0.0329 0.079 Uiso 1 1 calc R U . . .
C55 C 0.19928(14) 0.2632(4) 0.0110(3) 0.0606(16) Uani 1 1 d . . . . .
H55A H 0.1973 0.2937 -0.0236 0.073 Uiso 1 1 calc R U . . .
H55B H 0.1879 0.1970 0.0004 0.073 Uiso 1 1 calc R U . . .
C56 C 0.23896(17) 0.2498(5) 0.0546(3) 0.0679(17) Uani 1 1 d . . . . .
C57 C 0.29020(16) 0.3220(7) 0.1330(3) 0.101(3) Uani 1 1 d . . . . .
H57A H 0.2976 0.2541 0.1483 0.121 Uiso 1 1 calc R U . . .
H57B H 0.3044 0.3426 0.1152 0.121 Uiso 1 1 calc R U . . .
C58 C 0.2960(2) 0.3887(9) 0.1773(4) 0.134(4) Uani 1 1 d . . . . .
H58A H 0.3012 0.4549 0.1684 0.201 Uiso 1 1 calc R U . . .
H58B H 0.3162 0.3656 0.2130 0.201 Uiso 1 1 calc R U . . .
H58C H 0.2745 0.3915 0.1809 0.201 Uiso 1 1 calc R U . . .
B1 B 0.1133(2) 0.8721(6) 0.3421(4) 0.127(4) Uani 0.745(10) 1 d D U P A 1
F1 F 0.12021(17) 0.8708(5) 0.2985(2) 0.120(3) Uani 0.745(10) 1 d D U P A 1
F2 F 0.0997(3) 0.9627(7) 0.3435(4) 0.204(6) Uani 0.745(10) 1 d D U P A 1
F3 F 0.1437(2) 0.8543(7) 0.3925(3) 0.163(4) Uani 0.745(10) 1 d D U P A 1
F4 F 0.0880(3) 0.8011(9) 0.3316(5) 0.289(8) Uani 0.745(10) 1 d D U P A 1
B1' B 0.1096(4) 0.8762(11) 0.3351(7) 0.127(4) Uani 0.255(10) 1 d D U P A 2
F1' F 0.0907(4) 0.8752(15) 0.3633(6) 0.092(7) Uani 0.255(10) 1 d D U P A 2
F2' F 0.1315(7) 0.9572(14) 0.3517(13) 0.212(17) Uani 0.255(10) 1 d D U P A 2
F3' F 0.1295(5) 0.7916(12) 0.3476(11) 0.141(10) Uani 0.255(10) 1 d D U P A 2
F4' F 0.0865(7) 0.880(2) 0.2781(7) 0.258(19) Uani 0.255(10) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4895(8) . ?
Br1 Ni1 2.7089(7) . ?
Ni1 P4 2.1546(13) . ?
Ni1 P3 2.1783(16) . ?
Ni1 S1 2.2462(12) . ?
Ni1 S2 2.2594(14) . ?
Fe1 C1 1.722(5) . ?
Fe1 P2 2.2347(13) . ?
Fe1 P1 2.2369(15) . ?
Fe1 S2 2.3287(12) . ?
Fe1 S1 2.3300(14) . ?
S1 C28 1.829(4) . ?
S2 C30 1.846(4) . ?
P1 C2 1.820(5) . ?
P1 C10 1.826(5) . ?
P1 C4 1.832(6) . ?
P2 C3 1.812(6) . ?
P2 C22 1.830(6) . ?
P2 C16 1.831(5) . ?
P3 N1 1.730(4) . ?
P3 C37 1.814(5) . ?
P3 C31 1.815(5) . ?
P3 P4 2.6246(18) . ?
P4 N1 1.702(5) . ?
P4 C43 1.817(5) . ?
P4 C49 1.825(5) . ?
O1 C1 1.168(5) . ?
O2 C56 1.226(7) . ?
O3 C56 1.309(7) . ?
O3 C57 1.478(7) . ?
N1 C55 1.451(7) . ?
C2 C3 1.339(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C9 1.420(9) . ?
C5 C6 1.407(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.338(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.349(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.376(8) . ?
C10 C11 1.399(7) . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.352(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.375(8) . ?
C16 C17 1.405(8) . ?
C17 C18 1.384(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.367(10) . ?
C22 C23 1.382(8) . ?
C23 C24 1.392(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.419(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.535(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.384(8) . ?
C31 C36 1.397(8) . ?
C32 C33 1.401(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.339(8) . ?
C37 C38 1.427(8) . ?
C38 C39 1.362(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.385(7) . ?
C43 C48 1.399(7) . ?
C44 C45 1.375(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.410(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.361(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.368(8) . ?
C49 C50 1.399(8) . ?
C50 C51 1.401(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.359(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.412(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.534(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 C58 1.423(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
B1 F1 1.358(7) . ?
B1 F2 1.364(7) . ?
B1 F3 1.367(7) . ?
B1 F4 1.372(7) . ?
B1' F4' 1.364(8) . ?
B1' F2' 1.364(8) . ?
B1' F3' 1.365(8) . ?
B1' F1' 1.368(8) . ?

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
Fe1 Br1 Ni1 71.12(2) . . ?
P4 Ni1 P3 74.56(5) . . ?
P4 Ni1 S1 159.13(5) . . ?
P3 Ni1 S1 98.13(5) . . ?
P4 Ni1 S2 96.94(5) . . ?
P3 Ni1 S2 164.94(5) . . ?
S1 Ni1 S2 85.47(5) . . ?
P4 Ni1 Br1 118.50(4) . . ?
P3 Ni1 Br1 112.80(4) . . ?
S1 Ni1 Br1 82.37(4) . . ?
S2 Ni1 Br1 82.12(3) . . ?
C1 Fe1 P2 90.63(14) . . ?
C1 Fe1 P1 89.35(16) . . ?
P2 Fe1 P1 86.94(5) . . ?
C1 Fe1 S2 93.73(14) . . ?
P2 Fe1 S2 174.52(6) . . ?
P1 Fe1 S2 96.43(5) . . ?
C1 Fe1 S1 95.22(16) . . ?
P2 Fe1 S1 94.27(5) . . ?
P1 Fe1 S1 175.25(5) . . ?
S2 Fe1 S1 82.04(4) . . ?
C1 Fe1 Br1 178.83(16) . . ?
P2 Fe1 Br1 89.94(4) . . ?
P1 Fe1 Br1 89.66(4) . . ?
S2 Fe1 Br1 85.77(3) . . ?
S1 Fe1 Br1 85.75(4) . . ?
C28 S1 Ni1 102.42(15) . . ?
C28 S1 Fe1 107.85(17) . . ?
Ni1 S1 Fe1 82.84(4) . . ?
C30 S2 Ni1 102.26(17) . . ?
C30 S2 Fe1 107.88(15) . . ?
Ni1 S2 Fe1 82.59(4) . . ?
C2 P1 C10 103.4(2) . . ?
C2 P1 C4 103.3(3) . . ?
C10 P1 C4 105.2(2) . . ?
C2 P1 Fe1 108.3(2) . . ?
C10 P1 Fe1 120.67(18) . . ?
C4 P1 Fe1 114.06(16) . . ?
C3 P2 C22 105.2(3) . . ?
C3 P2 C16 103.3(3) . . ?
C22 P2 C16 104.5(2) . . ?
C3 P2 Fe1 107.53(19) . . ?
C22 P2 Fe1 120.55(18) . . ?
C16 P2 Fe1 114.15(15) . . ?
N1 P3 C37 112.5(2) . . ?
N1 P3 C31 110.2(2) . . ?
C37 P3 C31 103.2(3) . . ?
N1 P3 Ni1 91.50(17) . . ?
C37 P3 Ni1 124.14(18) . . ?
C31 P3 Ni1 114.83(18) . . ?
N1 P3 P4 39.73(16) . . ?
C37 P3 P4 125.87(17) . . ?
C31 P3 P4 128.1(2) . . ?
Ni1 P3 P4 52.31(4) . . ?
N1 P4 C43 113.0(2) . . ?
N1 P4 C49 107.7(2) . . ?
C43 P4 C49 103.6(2) . . ?
N1 P4 Ni1 93.09(15) . . ?
C43 P4 Ni1 121.18(17) . . ?
C49 P4 Ni1 117.54(17) . . ?
N1 P4 P3 40.50(14) . . ?
C43 P4 P3 124.72(17) . . ?
C49 P4 P3 128.40(19) . . ?
Ni1 P4 P3 53.13(4) . . ?
C56 O3 C57 117.6(5) . . ?
C55 N1 P4 129.5(4) . . ?
C55 N1 P3 130.4(4) . . ?
P4 N1 P3 99.8(2) . . ?
O1 C1 Fe1 179.4(4) . . ?
C3 C2 P1 117.3(4) . . ?
C3 C2 H2 121.4 . . ?
P1 C2 H2 121.4 . . ?
C2 C3 P2 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
P2 C3 H3 120.1 . . ?
C5 C4 C9 117.1(6) . . ?
C5 C4 P1 122.5(5) . . ?
C9 C4 P1 120.2(5) . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.5(7) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 123.1(8) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C4 119.0(7) . . ?
C8 C9 H9 120.5 . . ?
C4 C9 H9 120.5 . . ?
C15 C10 C11 117.6(4) . . ?
C15 C10 P1 121.8(4) . . ?
C11 C10 P1 120.5(4) . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.9(5) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C21 C16 C17 118.4(5) . . ?
C21 C16 P2 119.9(4) . . ?
C17 C16 P2 121.0(5) . . ?
C18 C17 C16 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C16 C21 C20 120.8(6) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 118.8(6) . . ?
C27 C22 P2 120.4(4) . . ?
C23 C22 P2 120.7(6) . . ?
C22 C23 C24 120.0(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 122.2(8) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 117.9(7) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C27 120.0(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.8(7) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 S1 115.5(3) . . ?
C29 C28 H28A 108.4 . . ?
S1 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
S1 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C28 116.9(4) . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 S2 114.9(3) . . ?
C29 C30 H30A 108.5 . . ?
S2 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
S2 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 C36 120.5(5) . . ?
C32 C31 P3 117.3(4) . . ?
C36 C31 P3 121.3(5) . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C31 C36 C35 119.0(7) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42 C37 C38 118.4(5) . . ?
C42 C37 P3 121.5(5) . . ?
C38 C37 P3 120.1(4) . . ?
C39 C38 C37 121.2(7) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.0(8) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C41 C40 C39 119.2(7) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 119.5(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C37 C42 C41 122.0(7) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C48 120.0(5) . . ?
C44 C43 P4 117.5(4) . . ?
C48 C43 P4 122.5(4) . . ?
C45 C44 C43 118.8(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.6(5) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C54 C49 C50 120.0(5) . . ?
C54 C49 P4 121.9(5) . . ?
C50 C49 P4 117.8(4) . . ?
C49 C50 C51 119.9(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.9(7) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.8(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.4(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 119.0(7) . . ?
C49 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
N1 C55 C56 114.3(5) . . ?
N1 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
N1 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O2 C56 O3 126.2(6) . . ?
O2 C56 C55 121.3(6) . . ?
O3 C56 C55 112.4(5) . . ?
C58 C57 O3 107.9(6) . . ?
C58 C57 H57A 110.1 . . ?
O3 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
O3 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
F1 B1 F2 108.6(6) . . ?
F1 B1 F3 110.9(6) . . ?
F2 B1 F3 109.9(6) . . ?
F1 B1 F4 107.9(6) . . ?
F2 B1 F4 108.8(6) . . ?
F3 B1 F4 110.7(6) . . ?
F4' B1' F2' 110.1(6) . . ?
F4' B1' F3' 109.1(6) . . ?
F2' B1' F3' 109.9(6) . . ?
F4' B1' F1' 109.5(6) . . ?
F2' B1' F1' 109.1(6) . . ?
F3' B1' F1' 109.2(6) . . ?

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
C43 P4 N1 C55 56.6(5) . . . . ?
C49 P4 N1 C55 -57.3(5) . . . . ?
Ni1 P4 N1 C55 -177.5(4) . . . . ?
P3 P4 N1 C55 173.7(5) . . . . ?
C43 P4 N1 P3 -117.1(2) . . . . ?
C49 P4 N1 P3 129.0(2) . . . . ?
Ni1 P4 N1 P3 8.78(17) . . . . ?
C37 P3 N1 C55 -54.1(5) . . . . ?
C31 P3 N1 C55 60.5(5) . . . . ?
Ni1 P3 N1 C55 177.7(4) . . . . ?
P4 P3 N1 C55 -173.6(5) . . . . ?
C37 P3 N1 P4 119.6(2) . . . . ?
C31 P3 N1 P4 -125.9(2) . . . . ?
Ni1 P3 N1 P4 -8.67(17) . . . . ?
C10 P1 C2 C3 126.4(5) . . . . ?
C4 P1 C2 C3 -124.1(5) . . . . ?
Fe1 P1 C2 C3 -2.8(5) . . . . ?
P1 C2 C3 P2 3.5(7) . . . . ?
C22 P2 C3 C2 -132.2(5) . . . . ?
C16 P2 C3 C2 118.5(5) . . . . ?
Fe1 P2 C3 C2 -2.5(5) . . . . ?
C2 P1 C4 C5 14.9(5) . . . . ?
C10 P1 C4 C5 123.0(4) . . . . ?
Fe1 P1 C4 C5 -102.5(4) . . . . ?
C2 P1 C4 C9 -169.8(4) . . . . ?
C10 P1 C4 C9 -61.6(5) . . . . ?
Fe1 P1 C4 C9 72.8(5) . . . . ?
C9 C4 C5 C6 3.0(8) . . . . ?
P1 C4 C5 C6 178.5(4) . . . . ?
C4 C5 C6 C7 -1.9(9) . . . . ?
C5 C6 C7 C8 -0.7(10) . . . . ?
C6 C7 C8 C9 2.2(11) . . . . ?
C7 C8 C9 C4 -1.0(11) . . . . ?
C5 C4 C9 C8 -1.6(9) . . . . ?
P1 C4 C9 C8 -177.2(5) . . . . ?
C2 P1 C10 C15 177.5(5) . . . . ?
C4 P1 C10 C15 69.4(6) . . . . ?
Fe1 P1 C10 C15 -61.3(5) . . . . ?
C2 P1 C10 C11 -3.7(5) . . . . ?
C4 P1 C10 C11 -111.8(5) . . . . ?
Fe1 P1 C10 C11 117.5(4) . . . . ?
C15 C10 C11 C12 -1.0(9) . . . . ?
P1 C10 C11 C12 -179.9(5) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C11 C12 C13 C14 1.1(10) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C13 C14 C15 C10 -1.7(11) . . . . ?
C11 C10 C15 C14 2.1(10) . . . . ?
P1 C10 C15 C14 -179.0(6) . . . . ?
C3 P2 C16 C21 -177.7(4) . . . . ?
C22 P2 C16 C21 72.5(5) . . . . ?
Fe1 P2 C16 C21 -61.2(5) . . . . ?
C3 P2 C16 C17 -7.5(5) . . . . ?
C22 P2 C16 C17 -117.4(5) . . . . ?
Fe1 P2 C16 C17 108.9(4) . . . . ?
C21 C16 C17 C18 -4.9(9) . . . . ?
P2 C16 C17 C18 -175.2(5) . . . . ?
C16 C17 C18 C19 1.8(10) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C17 C16 C21 C20 6.0(8) . . . . ?
P2 C16 C21 C20 176.4(4) . . . . ?
C19 C20 C21 C16 -4.1(9) . . . . ?
C3 P2 C22 C27 -176.5(5) . . . . ?
C16 P2 C22 C27 -68.0(6) . . . . ?
Fe1 P2 C22 C27 62.0(6) . . . . ?
C3 P2 C22 C23 3.7(5) . . . . ?
C16 P2 C22 C23 112.1(5) . . . . ?
Fe1 P2 C22 C23 -117.8(5) . . . . ?
C27 C22 C23 C24 -0.9(10) . . . . ?
P2 C22 C23 C24 179.0(6) . . . . ?
C22 C23 C24 C25 -1.7(13) . . . . ?
C23 C24 C25 C26 5.4(13) . . . . ?
C24 C25 C26 C27 -6.5(12) . . . . ?
C23 C22 C27 C26 -0.4(11) . . . . ?
P2 C22 C27 C26 179.8(6) . . . . ?
C25 C26 C27 C22 4.2(12) . . . . ?
Ni1 S1 C28 C29 16.6(4) . . . . ?
Fe1 S1 C28 C29 -69.7(4) . . . . ?
S1 C28 C29 C30 59.3(5) . . . . ?
C28 C29 C30 S2 -58.9(5) . . . . ?
Ni1 S2 C30 C29 -16.5(4) . . . . ?
Fe1 S2 C30 C29 69.6(4) . . . . ?
N1 P3 C31 C32 -165.7(5) . . . . ?
C37 P3 C31 C32 -45.3(5) . . . . ?
Ni1 P3 C31 C32 92.7(5) . . . . ?
P4 P3 C31 C32 153.2(4) . . . . ?
N1 P3 C31 C36 24.6(5) . . . . ?
C37 P3 C31 C36 145.0(5) . . . . ?
Ni1 P3 C31 C36 -77.0(5) . . . . ?
P4 P3 C31 C36 -16.6(6) . . . . ?
C36 C31 C32 C33 1.2(10) . . . . ?
P3 C31 C32 C33 -168.7(5) . . . . ?
C31 C32 C33 C34 -1.2(11) . . . . ?
C32 C33 C34 C35 -0.1(11) . . . . ?
C33 C34 C35 C36 1.4(11) . . . . ?
C32 C31 C36 C35 0.2(9) . . . . ?
P3 C31 C36 C35 169.6(5) . . . . ?
C34 C35 C36 C31 -1.5(9) . . . . ?
N1 P3 C37 C42 -115.6(6) . . . . ?
C31 P3 C37 C42 125.7(6) . . . . ?
Ni1 P3 C37 C42 -7.2(7) . . . . ?
P4 P3 C37 C42 -72.2(6) . . . . ?
N1 P3 C37 C38 62.9(5) . . . . ?
C31 P3 C37 C38 -55.9(5) . . . . ?
Ni1 P3 C37 C38 171.3(4) . . . . ?
P4 P3 C37 C38 106.2(5) . . . . ?
C42 C37 C38 C39 -1.9(11) . . . . ?
P3 C37 C38 C39 179.6(6) . . . . ?
C37 C38 C39 C40 -1.7(13) . . . . ?
C38 C39 C40 C41 8.0(15) . . . . ?
C39 C40 C41 C42 -10.8(16) . . . . ?
C38 C37 C42 C41 -0.9(13) . . . . ?
P3 C37 C42 C41 177.6(8) . . . . ?
C40 C41 C42 C37 7.3(16) . . . . ?
N1 P4 C43 C44 118.2(5) . . . . ?
C49 P4 C43 C44 -125.5(5) . . . . ?
Ni1 P4 C43 C44 9.2(5) . . . . ?
P3 P4 C43 C44 73.5(5) . . . . ?
N1 P4 C43 C48 -62.0(5) . . . . ?
C49 P4 C43 C48 54.3(5) . . . . ?
Ni1 P4 C43 C48 -171.0(4) . . . . ?
P3 P4 C43 C48 -106.7(4) . . . . ?
C48 C43 C44 C45 1.6(9) . . . . ?
P4 C43 C44 C45 -178.6(5) . . . . ?
C43 C44 C45 C46 -2.2(11) . . . . ?
C44 C45 C46 C47 1.5(11) . . . . ?
C45 C46 C47 C48 -0.1(10) . . . . ?
C46 C47 C48 C43 -0.6(9) . . . . ?
C44 C43 C48 C47 -0.2(9) . . . . ?
P4 C43 C48 C47 -180.0(4) . . . . ?
N1 P4 C49 C54 -22.0(5) . . . . ?
C43 P4 C49 C54 -142.0(5) . . . . ?
Ni1 P4 C49 C54 81.3(5) . . . . ?
P3 P4 C49 C54 18.0(6) . . . . ?
N1 P4 C49 C50 164.2(4) . . . . ?
C43 P4 C49 C50 44.2(5) . . . . ?
Ni1 P4 C49 C50 -92.5(4) . . . . ?
P3 P4 C49 C50 -155.7(3) . . . . ?
C54 C49 C50 C51 0.3(8) . . . . ?
P4 C49 C50 C51 174.2(4) . . . . ?
C49 C50 C51 C52 1.2(9) . . . . ?
C50 C51 C52 C53 -0.5(10) . . . . ?
C51 C52 C53 C54 -1.6(10) . . . . ?
C50 C49 C54 C53 -2.3(8) . . . . ?
P4 C49 C54 C53 -176.0(5) . . . . ?
C52 C53 C54 C49 3.1(10) . . . . ?
P4 N1 C55 C56 -75.4(7) . . . . ?
P3 N1 C55 C56 96.4(6) . . . . ?
C57 O3 C56 O2 -0.2(10) . . . . ?
C57 O3 C56 C55 -176.8(6) . . . . ?
N1 C55 C56 O2 156.8(6) . . . . ?
N1 C55 C56 O3 -26.4(8) . . . . ?
C56 O3 C57 C58 -162.1(7) . . . . ?

_refine_diff_density_max         1.124
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.098

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_m130220d1
_database_code_depnum_ccdc_archive 'CCDC 1546781'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H27 I2 N Ni O2 P2'
_chemical_formula_sum            'C28 H27 I2 N Ni O2 P2'
_chemical_formula_weight         783.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8111(17)
_cell_length_b                   21.390(4)
_cell_length_c                   15.110(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.933(6)
_cell_angle_gamma                90
_cell_volume                     2837.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10592
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.6143
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36184
_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         27.875
_diffrn_reflns_theta_min         1.654
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5383
_reflns_number_total             6767
_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       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      0.923
_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)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.73644(2) 0.13739(2) 0.43783(2) 0.01785(5) Uani 1 1 d . . . . .
I2 I 0.89752(2) 0.30486(2) 0.43633(2) 0.02089(5) Uani 1 1 d . . . . .
Ni1 Ni 0.88557(4) 0.20743(2) 0.34349(2) 0.01190(8) Uani 1 1 d . . . . .
P1 P 0.92496(7) 0.13380(3) 0.25269(4) 0.01206(14) Uani 1 1 d . . . . .
P2 P 0.99808(7) 0.24936(3) 0.23937(4) 0.01174(14) Uani 1 1 d . . . . .
O1 O 1.0879(2) 0.06956(9) 0.04257(15) 0.0393(6) Uani 1 1 d . . . . .
O2 O 0.8843(2) 0.13004(8) 0.00238(12) 0.0239(5) Uani 1 1 d . . . . .
N1 N 0.9975(2) 0.18265(9) 0.17833(13) 0.0118(4) Uani 1 1 d . . . . .
C1 C 1.0662(3) 0.07822(11) 0.29521(16) 0.0134(5) Uani 1 1 d . . . . .
C2 C 1.2218(3) 0.09086(12) 0.29202(17) 0.0172(6) Uani 1 1 d . . . . .
H2 H 1.2532 0.1273 0.2627 0.021 Uiso 1 1 calc R . . . .
C3 C 1.3300(3) 0.05022(13) 0.33159(17) 0.0208(6) Uani 1 1 d . . . . .
H3 H 1.4352 0.0588 0.3285 0.025 Uiso 1 1 calc R . . . .
C4 C 1.2861(3) -0.00262(12) 0.37553(17) 0.0214(6) Uani 1 1 d . . . . .
H4 H 1.3608 -0.0303 0.4023 0.026 Uiso 1 1 calc R . . . .
C5 C 1.1317(3) -0.01512(12) 0.38039(17) 0.0206(6) Uani 1 1 d . . . . .
H5 H 1.1011 -0.0514 0.4104 0.025 Uiso 1 1 calc R . . . .
C6 C 1.0231(3) 0.02527(12) 0.34153(17) 0.0178(6) Uani 1 1 d . . . . .
H6 H 0.9181 0.0171 0.3463 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7686(3) 0.09061(12) 0.19779(16) 0.0143(6) Uani 1 1 d . . . . .
C8 C 0.7787(3) 0.02858(12) 0.17239(17) 0.0228(6) Uani 1 1 d . . . . .
H8 H 0.8721 0.0067 0.1840 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6536(3) -0.00178(14) 0.13024(19) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.6606 -0.0446 0.1142 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5187(3) 0.03042(16) 0.11169(18) 0.0330(8) Uani 1 1 d . . . . .
H10 H 0.4328 0.0097 0.0828 0.040 Uiso 1 1 calc R . . . .
C11 C 0.5084(3) 0.09233(15) 0.13494(18) 0.0265(7) Uani 1 1 d . . . . .
H11 H 0.4160 0.1144 0.1208 0.032 Uiso 1 1 calc R . . . .
C12 C 0.6311(3) 0.12269(13) 0.17863(17) 0.0211(6) Uani 1 1 d . . . . .
H12 H 0.6224 0.1652 0.1957 0.025 Uiso 1 1 calc R . . . .
C13 C 1.1955(3) 0.27299(11) 0.25491(16) 0.0131(5) Uani 1 1 d . . . . .
C14 C 1.2634(3) 0.29963(11) 0.18356(17) 0.0176(6) Uani 1 1 d . . . . .
H14 H 1.2027 0.3120 0.1315 0.021 Uiso 1 1 calc R . . . .
C15 C 1.4199(3) 0.30790(13) 0.18932(19) 0.0230(7) Uani 1 1 d . . . . .
H15 H 1.4668 0.3255 0.1408 0.028 Uiso 1 1 calc R . . . .
C16 C 1.5080(3) 0.29054(13) 0.26557(19) 0.0238(7) Uani 1 1 d . . . . .
H16 H 1.6152 0.2964 0.2693 0.029 Uiso 1 1 calc R . . . .
C17 C 1.4405(3) 0.26466(12) 0.33662(18) 0.0214(6) Uani 1 1 d . . . . .
H17 H 1.5014 0.2529 0.3889 0.026 Uiso 1 1 calc R . . . .
C18 C 1.2844(3) 0.25598(11) 0.33118(17) 0.0161(6) Uani 1 1 d . . . . .
H18 H 1.2381 0.2383 0.3799 0.019 Uiso 1 1 calc R . . . .
C19 C 0.9009(3) 0.30765(11) 0.16978(16) 0.0117(5) Uani 1 1 d . . . . .
C20 C 0.7981(3) 0.29062(12) 0.09817(16) 0.0162(6) Uani 1 1 d . . . . .
H20 H 0.7822 0.2477 0.0839 0.019 Uiso 1 1 calc R . . . .
C21 C 0.7198(3) 0.33631(13) 0.04817(17) 0.0213(6) Uani 1 1 d . . . . .
H21 H 0.6504 0.3246 -0.0006 0.026 Uiso 1 1 calc R . . . .
C22 C 0.7417(3) 0.39889(14) 0.06866(19) 0.0247(7) Uani 1 1 d . . . . .
H22 H 0.6881 0.4300 0.0336 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8415(3) 0.41627(12) 0.14004(19) 0.0225(6) Uani 1 1 d . . . . .
H23 H 0.8549 0.4592 0.1546 0.027 Uiso 1 1 calc R . . . .
C24 C 0.9222(3) 0.37107(12) 0.19057(18) 0.0192(6) Uani 1 1 d . . . . .
H24 H 0.9917 0.3831 0.2391 0.023 Uiso 1 1 calc R . . . .
C25 C 1.0794(3) 0.17388(12) 0.09811(16) 0.0156(6) Uani 1 1 d . . . . .
H25A H 1.1893 0.1681 0.1158 0.019 Uiso 1 1 calc R . . . .
H25B H 1.0677 0.2119 0.0608 0.019 Uiso 1 1 calc R . . . .
C26 C 1.0204(3) 0.11792(12) 0.04434(17) 0.0186(6) Uani 1 1 d . . . . .
C27 C 0.8048(3) 0.07838(13) -0.04501(19) 0.0300(7) Uani 1 1 d . . . . .
H27A H 0.6935 0.0849 -0.0455 0.036 Uiso 1 1 calc R . . . .
H27B H 0.8304 0.0387 -0.0134 0.036 Uiso 1 1 calc R . . . .
C28 C 0.8472(3) 0.07349(13) -0.13828(18) 0.0314(8) Uani 1 1 d . . . . .
H28A H 0.8122 0.1109 -0.1715 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.7991 0.0364 -0.1665 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.9581 0.0700 -0.1381 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ni1 2.5150(5) . ?
I2 Ni1 2.5094(5) . ?
Ni1 P1 2.1366(8) . ?
Ni1 P2 2.1285(8) . ?
P1 P2 2.5668(10) . ?
P1 N1 1.699(2) . ?
P1 C1 1.799(2) . ?
P1 C7 1.801(3) . ?
P2 N1 1.699(2) . ?
P2 C13 1.807(2) . ?
P2 C19 1.800(2) . ?
O1 C26 1.195(3) . ?
O2 C26 1.333(3) . ?
O2 C27 1.462(3) . ?
N1 C25 1.475(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 C12 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(3) . ?
C19 C24 1.402(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
I2 Ni1 I1 100.178(18) . . ?
P1 Ni1 I1 92.66(3) . . ?
P1 Ni1 I2 165.89(2) . . ?
P2 Ni1 I1 165.74(2) . . ?
P2 Ni1 I2 93.64(2) . . ?
P2 Ni1 P1 74.00(3) . . ?
Ni1 P1 P2 52.86(2) . . ?
N1 P1 Ni1 93.58(7) . . ?
N1 P1 P2 40.94(7) . . ?
N1 P1 C1 110.76(11) . . ?
N1 P1 C7 109.10(11) . . ?
C1 P1 Ni1 113.78(8) . . ?
C1 P1 P2 119.57(9) . . ?
C1 P1 C7 107.70(12) . . ?
C7 P1 Ni1 120.92(9) . . ?
C7 P1 P2 130.18(9) . . ?
Ni1 P2 P1 53.15(2) . . ?
N1 P2 Ni1 93.87(7) . . ?
N1 P2 P1 40.94(7) . . ?
N1 P2 C13 105.28(11) . . ?
N1 P2 C19 106.59(11) . . ?
C13 P2 Ni1 121.74(9) . . ?
C13 P2 P1 120.29(8) . . ?
C19 P2 Ni1 119.69(8) . . ?
C19 P2 P1 127.08(9) . . ?
C19 P2 C13 106.65(11) . . ?
C26 O2 C27 117.4(2) . . ?
P2 N1 P1 98.12(10) . . ?
C25 N1 P1 134.73(16) . . ?
C25 N1 P2 125.04(16) . . ?
C2 C1 P1 120.59(19) . . ?
C6 C1 P1 120.21(18) . . ?
C6 C1 C2 118.8(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 P1 123.6(2) . . ?
C8 C7 C12 119.1(2) . . ?
C12 C7 P1 117.2(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P2 118.99(19) . . ?
C18 C13 P2 120.26(19) . . ?
C18 C13 C14 120.0(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P2 121.03(19) . . ?
C20 C19 C24 119.4(2) . . ?
C24 C19 P2 119.5(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
N1 C25 H25A 109.2 . . ?
N1 C25 H25B 109.2 . . ?
N1 C25 C26 111.8(2) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
O1 C26 O2 126.0(3) . . ?
O1 C26 C25 123.2(3) . . ?
O2 C26 C25 110.8(2) . . ?
O2 C27 H27A 109.3 . . ?
O2 C27 H27B 109.3 . . ?
O2 C27 C28 111.5(2) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 N1 P2 5.49(9) . . . . ?
Ni1 P1 N1 C25 168.7(2) . . . . ?
Ni1 P1 C1 C2 -81.8(2) . . . . ?
Ni1 P1 C1 C6 90.4(2) . . . . ?
Ni1 P1 C7 C8 -149.68(19) . . . . ?
Ni1 P1 C7 C12 31.7(2) . . . . ?
Ni1 P2 N1 P1 -5.51(9) . . . . ?
Ni1 P2 N1 C25 -171.04(18) . . . . ?
Ni1 P2 C13 C14 179.26(16) . . . . ?
Ni1 P2 C13 C18 9.5(2) . . . . ?
Ni1 P2 C19 C20 -81.9(2) . . . . ?
Ni1 P2 C19 C24 94.6(2) . . . . ?
P1 P2 N1 C25 -165.5(2) . . . . ?
P1 P2 C13 C14 116.35(19) . . . . ?
P1 P2 C13 C18 -53.4(2) . . . . ?
P1 P2 C19 C20 -17.7(2) . . . . ?
P1 P2 C19 C24 158.85(16) . . . . ?
P1 N1 C25 C26 37.3(3) . . . . ?
P1 C1 C2 C3 174.58(19) . . . . ?
P1 C1 C6 C5 -174.9(2) . . . . ?
P1 C7 C8 C9 -179.9(2) . . . . ?
P1 C7 C12 C11 178.6(2) . . . . ?
P2 P1 N1 C25 163.3(3) . . . . ?
P2 P1 C1 C2 -22.4(2) . . . . ?
P2 P1 C1 C6 149.87(18) . . . . ?
P2 P1 C7 C8 144.87(19) . . . . ?
P2 P1 C7 C12 -33.7(2) . . . . ?
P2 N1 C25 C26 -163.07(18) . . . . ?
P2 C13 C14 C15 -168.81(19) . . . . ?
P2 C13 C18 C17 168.98(19) . . . . ?
P2 C19 C20 C21 177.08(18) . . . . ?
P2 C19 C24 C23 -176.58(19) . . . . ?
N1 P1 C1 C2 22.1(2) . . . . ?
N1 P1 C1 C6 -165.67(19) . . . . ?
N1 P1 C7 C8 103.8(2) . . . . ?
N1 P1 C7 C12 -74.8(2) . . . . ?
N1 P2 C13 C14 74.7(2) . . . . ?
N1 P2 C13 C18 -95.0(2) . . . . ?
N1 P2 C19 C20 22.6(2) . . . . ?
N1 P2 C19 C24 -160.87(19) . . . . ?
N1 C25 C26 O1 -105.3(3) . . . . ?
N1 C25 C26 O2 73.3(3) . . . . ?
C1 P1 N1 P2 -111.63(11) . . . . ?
C1 P1 N1 C25 51.6(3) . . . . ?
C1 P1 C7 C8 -16.5(3) . . . . ?
C1 P1 C7 C12 164.91(19) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C6 C1 C2 C3 2.2(4) . . . . ?
C7 P1 N1 P2 129.99(11) . . . . ?
C7 P1 N1 C25 -66.7(2) . . . . ?
C7 P1 C1 C2 141.3(2) . . . . ?
C7 P1 C1 C6 -46.4(2) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C7 1.4(4) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C13 P2 N1 P1 118.89(11) . . . . ?
C13 P2 N1 C25 -46.6(2) . . . . ?
C13 P2 C19 C20 134.7(2) . . . . ?
C13 P2 C19 C24 -48.8(2) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C19 P2 N1 P1 -128.07(11) . . . . ?
C19 P2 N1 C25 66.4(2) . . . . ?
C19 P2 C13 C14 -38.3(2) . . . . ?
C19 P2 C13 C18 152.0(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C19 -0.8(4) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
C26 O2 C27 C28 -88.5(3) . . . . ?
C27 O2 C26 O1 4.7(4) . . . . ?
C27 O2 C26 C25 -173.8(2) . . . . ?

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1546780'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H29 I2 N Ni P2'
_chemical_formula_sum            'C32 H29 I2 N Ni P2'
_chemical_formula_weight         802.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9010(18)
_cell_length_b                   16.812(4)
_cell_length_c                   20.543(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3074.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11699
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31339
_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         27.868
_diffrn_reflns_theta_min         1.565
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6407
_reflns_number_total             7310
_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       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 2624 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0066P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.53957(3) 1.14602(2) 0.67701(2) 0.02129(7) Uani 1 1 d . . . . .
I2 I 0.73485(3) 1.18982(2) 0.83873(2) 0.02305(7) Uani 1 1 d . . . . .
Ni1 Ni 0.56098(6) 1.08931(3) 0.78878(2) 0.01269(11) Uani 1 1 d . . . . .
P1 P 0.44254(12) 0.98305(6) 0.76521(4) 0.0125(2) Uani 1 1 d . . . . .
P2 P 0.51790(12) 1.03071(6) 0.87888(4) 0.0126(2) Uani 1 1 d . . . . .
N1 N 0.4322(4) 0.95160(17) 0.84358(13) 0.0126(7) Uani 1 1 d . . . . .
C1 C 0.2533(5) 0.9825(2) 0.73384(17) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.1588(5) 1.0462(2) 0.74742(18) 0.0208(9) Uani 1 1 d . . . . .
H2 H 0.1979 1.0919 0.7686 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0073(5) 1.0436(3) 0.7304(2) 0.0276(11) Uani 1 1 d . . . . .
H3 H -0.0573 1.0867 0.7409 0.033 Uiso 1 1 calc R . . . .
C4 C -0.0481(5) 0.9777(3) 0.69797(19) 0.0338(11) Uani 1 1 d . . . . .
H4 H -0.1508 0.9759 0.6856 0.041 Uiso 1 1 calc R . . . .
C5 C 0.0443(5) 0.9150(3) 0.6836(2) 0.0409(13) Uani 1 1 d . . . . .
H5 H 0.0056 0.8700 0.6613 0.049 Uiso 1 1 calc R . . . .
C6 C 0.1962(5) 0.9171(3) 0.7019(2) 0.0300(11) Uani 1 1 d . . . . .
H6 H 0.2598 0.8733 0.6921 0.036 Uiso 1 1 calc R . . . .
C7 C 0.5456(5) 0.9092(2) 0.71949(16) 0.0137(8) Uani 1 1 d . . . . .
C8 C 0.6266(4) 0.8498(2) 0.75073(18) 0.0188(9) Uani 1 1 d . . . . .
H8 H 0.6258 0.8470 0.7969 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7089(5) 0.7943(2) 0.71524(19) 0.0238(10) Uani 1 1 d . . . . .
H9 H 0.7638 0.7538 0.7370 0.029 Uiso 1 1 calc R . . . .
C10 C 0.7101(5) 0.7987(2) 0.64836(18) 0.0232(10) Uani 1 1 d . . . . .
H10 H 0.7645 0.7604 0.6239 0.028 Uiso 1 1 calc R . . . .
C11 C 0.6327(5) 0.8586(3) 0.61630(18) 0.0205(9) Uani 1 1 d . . . . .
H11 H 0.6373 0.8619 0.5702 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5489(5) 0.9134(2) 0.65075(16) 0.0172(8) Uani 1 1 d . . . . .
H12 H 0.4941 0.9536 0.6285 0.021 Uiso 1 1 calc R . . . .
C13 C 0.3462(5) 0.8829(2) 0.86946(16) 0.0183(9) Uani 1 1 d . . . . .
H13A H 0.3609 0.8368 0.8401 0.022 Uiso 1 1 calc R . . . .
H13B H 0.2379 0.8963 0.8692 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3913(4) 0.8590(2) 0.93801(17) 0.0165(9) Uani 1 1 d . . . . .
C15 C 0.3108(5) 0.8869(2) 0.99156(18) 0.0213(10) Uani 1 1 d . . . . .
H15 H 0.2300 0.9230 0.9853 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3481(5) 0.8621(2) 1.05416(18) 0.0225(10) Uani 1 1 d . . . . .
H16 H 0.2917 0.8813 1.0901 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4659(5) 0.8099(2) 1.06499(18) 0.0241(10) Uani 1 1 d . . . . .
C18 C 0.5486(6) 0.7843(2) 1.01139(18) 0.0250(10) Uani 1 1 d . . . . .
H18 H 0.6319 0.7499 1.0178 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5116(5) 0.8082(2) 0.94888(18) 0.0209(9) Uani 1 1 d . . . . .
H19 H 0.5692 0.7897 0.9130 0.025 Uiso 1 1 calc R . . . .
C20 C 0.5028(6) 0.7803(3) 1.13263(18) 0.0404(15) Uani 1 1 d . . . . .
H20A H 0.4302 0.8020 1.1638 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.6043 0.7975 1.1446 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.4979 0.7220 1.1334 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.6671(4) 0.9942(2) 0.92967(17) 0.0132(8) Uani 1 1 d . . . . .
C22 C 0.7956(5) 0.9666(2) 0.89844(18) 0.0186(9) Uani 1 1 d . . . . .
H22 H 0.8062 0.9729 0.8527 0.022 Uiso 1 1 calc R . . . .
C23 C 0.9084(5) 0.9300(2) 0.93410(19) 0.0242(10) Uani 1 1 d . . . . .
H23 H 0.9951 0.9101 0.9126 0.029 Uiso 1 1 calc R . . . .
C24 C 0.8947(5) 0.9222(2) 1.0015(2) 0.0246(10) Uani 1 1 d . . . . .
H24 H 0.9714 0.8968 1.0260 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7688(5) 0.9516(2) 1.03197(18) 0.0199(9) Uani 1 1 d . . . . .
H25 H 0.7612 0.9476 1.0780 0.024 Uiso 1 1 calc R . . . .
C26 C 0.6529(5) 0.9870(2) 0.99767(17) 0.0173(9) Uani 1 1 d . . . . .
H26 H 0.5659 1.0059 1.0195 0.021 Uiso 1 1 calc R . . . .
C27 C 0.3871(4) 1.0839(2) 0.93019(17) 0.0135(8) Uani 1 1 d . . . . .
C28 C 0.2324(5) 1.0755(2) 0.92166(17) 0.0174(9) Uani 1 1 d . . . . .
H28 H 0.1951 1.0394 0.8899 0.021 Uiso 1 1 calc R . . . .
C29 C 0.1317(5) 1.1197(2) 0.95949(19) 0.0231(10) Uani 1 1 d . . . . .
H29 H 0.0265 1.1135 0.9539 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1868(5) 1.1723(2) 1.00491(19) 0.0223(10) Uani 1 1 d . . . . .
H30 H 0.1190 1.2018 1.0313 0.027 Uiso 1 1 calc R . . . .
C31 C 0.3404(5) 1.1828(2) 1.01260(18) 0.0211(9) Uani 1 1 d . . . . .
H31 H 0.3773 1.2199 1.0436 0.025 Uiso 1 1 calc R . . . .
C32 C 0.4394(5) 1.1394(2) 0.97508(16) 0.0171(8) Uani 1 1 d . . . . .
H32 H 0.5444 1.1475 0.9800 0.020 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ni1 2.4935(6) . ?
I2 Ni1 2.5107(6) . ?
Ni1 P1 2.1299(11) . ?
Ni1 P2 2.1315(11) . ?
P1 P2 2.5583(14) . ?
P1 N1 1.697(3) . ?
P1 C1 1.804(4) . ?
P1 C7 1.807(4) . ?
P2 N1 1.696(3) . ?
P2 C21 1.797(4) . ?
P2 C27 1.807(4) . ?
N1 C13 1.484(5) . ?
C1 C2 1.389(5) . ?
C1 C6 1.377(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(5) . ?
C7 C12 1.414(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.387(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 C18 1.392(5) . ?
C17 C20 1.512(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.391(5) . ?
C21 C26 1.408(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(5) . ?
C27 C32 1.392(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 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
I1 Ni1 I2 99.56(2) . . ?
P1 Ni1 I1 94.22(3) . . ?
P1 Ni1 I2 164.25(4) . . ?
P1 Ni1 P2 73.79(4) . . ?
P2 Ni1 I1 164.28(4) . . ?
P2 Ni1 I2 93.84(3) . . ?
Ni1 P1 P2 53.14(3) . . ?
N1 P1 Ni1 94.16(11) . . ?
N1 P1 P2 41.05(10) . . ?
N1 P1 C1 106.66(17) . . ?
N1 P1 C7 107.85(16) . . ?
C1 P1 Ni1 123.22(13) . . ?
C1 P1 P2 124.94(13) . . ?
C1 P1 C7 106.54(18) . . ?
C7 P1 Ni1 116.31(13) . . ?
C7 P1 P2 123.82(13) . . ?
Ni1 P2 P1 53.08(3) . . ?
N1 P2 Ni1 94.13(10) . . ?
N1 P2 P1 41.08(10) . . ?
N1 P2 C21 108.22(16) . . ?
N1 P2 C27 110.34(18) . . ?
C21 P2 Ni1 121.95(13) . . ?
C21 P2 P1 128.08(13) . . ?
C21 P2 C27 107.85(17) . . ?
C27 P2 Ni1 113.18(12) . . ?
C27 P2 P1 121.23(13) . . ?
P1 N1 P2 97.87(15) . . ?
C13 N1 P1 127.6(2) . . ?
C13 N1 P2 133.6(2) . . ?
C2 C1 P1 119.3(3) . . ?
C6 C1 P1 121.3(3) . . ?
C6 C1 C2 119.1(4) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.2(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 121.2(3) . . ?
C8 C7 C12 119.1(4) . . ?
C12 C7 P1 119.7(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.7(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C15 C14 C13 120.5(4) . . ?
C19 C14 C13 121.1(3) . . ?
C19 C14 C15 118.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 C20 121.4(4) . . ?
C18 C17 C20 120.7(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 120.7(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 117.0(3) . . ?
C22 C21 C26 120.2(4) . . ?
C26 C21 P2 122.7(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 H26 120.8 . . ?
C25 C26 C21 118.4(4) . . ?
C25 C26 H26 120.8 . . ?
C28 C27 P2 120.8(3) . . ?
C32 C27 P2 120.2(3) . . ?
C32 C27 C28 118.8(4) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(4) . . ?
C31 C32 H32 119.6 . . ?

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 N1 P2 2.01(14) . . . . ?
Ni1 P1 N1 C13 171.9(3) . . . . ?
Ni1 P1 C1 C2 -25.2(4) . . . . ?
Ni1 P1 C1 C6 160.9(3) . . . . ?
Ni1 P1 C7 C8 90.9(3) . . . . ?
Ni1 P1 C7 C12 -86.7(3) . . . . ?
Ni1 P2 N1 P1 -2.01(14) . . . . ?
Ni1 P2 N1 C13 -171.0(4) . . . . ?
Ni1 P2 C21 C22 -32.9(4) . . . . ?
Ni1 P2 C21 C26 152.2(3) . . . . ?
Ni1 P2 C27 C28 83.7(3) . . . . ?
Ni1 P2 C27 C32 -90.5(3) . . . . ?
P1 P2 N1 C13 -169.0(5) . . . . ?
P1 P2 C21 C22 32.8(4) . . . . ?
P1 P2 C21 C26 -142.0(3) . . . . ?
P1 P2 C27 C28 24.0(4) . . . . ?
P1 P2 C27 C32 -150.2(2) . . . . ?
P1 N1 C13 C14 165.6(3) . . . . ?
P1 C1 C2 C3 -172.6(3) . . . . ?
P1 C1 C6 C5 173.7(3) . . . . ?
P1 C7 C8 C9 -178.3(3) . . . . ?
P1 C7 C12 C11 177.5(3) . . . . ?
P2 P1 N1 C13 169.9(4) . . . . ?
P2 P1 C1 C2 40.2(4) . . . . ?
P2 P1 C1 C6 -133.8(3) . . . . ?
P2 P1 C7 C8 29.2(4) . . . . ?
P2 P1 C7 C12 -148.4(3) . . . . ?
P2 N1 C13 C14 -28.2(5) . . . . ?
P2 C21 C22 C23 -173.2(3) . . . . ?
P2 C21 C26 C25 174.3(3) . . . . ?
P2 C27 C28 C29 -176.9(3) . . . . ?
P2 C27 C32 C31 177.2(3) . . . . ?
N1 P1 C1 C2 81.5(3) . . . . ?
N1 P1 C1 C6 -92.4(4) . . . . ?
N1 P1 C7 C8 -13.3(4) . . . . ?
N1 P1 C7 C12 169.2(3) . . . . ?
N1 P2 C21 C22 74.2(3) . . . . ?
N1 P2 C21 C26 -100.6(3) . . . . ?
N1 P2 C27 C28 -20.3(4) . . . . ?
N1 P2 C27 C32 165.4(3) . . . . ?
N1 C13 C14 C15 96.1(4) . . . . ?
N1 C13 C14 C19 -85.0(4) . . . . ?
C1 P1 N1 P2 -124.51(18) . . . . ?
C1 P1 N1 C13 45.4(4) . . . . ?
C1 P1 C7 C8 -127.5(3) . . . . ?
C1 P1 C7 C12 55.0(4) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 P1 N1 P2 121.37(18) . . . . ?
C7 P1 N1 C13 -68.7(4) . . . . ?
C7 P1 C1 C2 -163.5(3) . . . . ?
C7 P1 C1 C6 22.6(4) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C10 C11 C12 C7 1.5(6) . . . . ?
C12 C7 C8 C9 -0.7(6) . . . . ?
C13 C14 C15 C16 177.1(4) . . . . ?
C13 C14 C19 C18 -177.5(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C14 C19 C18 1.4(6) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C15 C16 C17 C20 -177.5(4) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C19 C14 C15 C16 -1.9(6) . . . . ?
C20 C17 C18 C19 177.0(4) . . . . ?
C21 P2 N1 P1 -127.63(17) . . . . ?
C21 P2 N1 C13 63.4(4) . . . . ?
C21 P2 C27 C28 -138.3(3) . . . . ?
C21 P2 C27 C32 47.4(3) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C24 C25 C26 C21 -1.4(6) . . . . ?
C26 C21 C22 C23 1.8(6) . . . . ?
C27 P2 N1 P1 114.59(18) . . . . ?
C27 P2 N1 C13 -54.4(4) . . . . ?
C27 P2 C21 C22 -166.4(3) . . . . ?
C27 P2 C21 C26 18.7(4) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C27 C32 C31 2.8(5) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C30 C31 C32 C27 -1.1(6) . . . . ?
C32 C27 C28 C29 -2.6(6) . . . . ?

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

data_r130617b1_sq
_database_code_depnum_ccdc_archive 'CCDC 1546782'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_audit_creation_date             2017-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C58 H55 Cl Fe N Ni O3 P4 S2), B F4'
_chemical_formula_sum            'C58 H55 B Cl F4 Fe N Ni O3 P4 S2'
_chemical_formula_weight         1238.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.580(3)
_cell_length_b                   22.475(5)
_cell_length_c                   25.330(5)
_cell_angle_alpha                102.90(3)
_cell_angle_beta                 105.00(3)
_cell_angle_gamma                106.05(3)
_cell_volume                     6805(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19719
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8824
_cell_measurement_theta_min      1.6606
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.917
_exptl_transmission_factor_min   0.867
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48967
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.661
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'rigaku saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17352
_reflns_number_total             23588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         23588
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.064
_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)+(0.0758P)²+1.0038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C58
 1.54 with sigma of 0.01
3. Rigid bond restraints
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C35) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C55(H55A,H55B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54)
5.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.04912(4) 0.08654(2) 0.38702(2) 0.01707(12) Uani 1 1 d . . . . .
Fe2 Fe 0.43218(4) 0.59273(2) 0.89152(2) 0.01798(13) Uani 1 1 d . . . . .
Ni1 Ni 0.01019(3) 0.20860(2) 0.43154(2) 0.01707(11) Uani 1 1 d . . . . .
Ni2 Ni 0.63375(4) 0.71178(2) 0.93367(2) 0.01803(11) Uani 1 1 d . . . . .
Cl1 Cl 0.05517(7) 0.16642(4) 0.34013(4) 0.0204(2) Uani 1 1 d . . . . .
Cl2 Cl 0.45694(7) 0.67298(4) 0.84518(4) 0.0220(2) Uani 1 1 d . . . . .
P1 P 0.20206(8) 0.07794(5) 0.37447(5) 0.0232(2) Uani 1 1 d . . . . .
P2 P -0.03956(7) 0.00847(5) 0.30273(4) 0.0202(2) Uani 1 1 d . . . . .
P3 P -0.10880(7) 0.25475(4) 0.42505(4) 0.0182(2) Uani 1 1 d . . . . .
P4 P 0.09972(7) 0.31013(5) 0.47749(4) 0.0180(2) Uani 1 1 d . . . . .
P5 P 0.35708(8) 0.51472(5) 0.80673(4) 0.0212(2) Uani 1 1 d . . . . .
P6 P 0.26400(8) 0.59005(5) 0.88505(5) 0.0236(2) Uani 1 1 d . . . . .
P7 P 0.68985(7) 0.81381(5) 0.98040(4) 0.0205(2) Uani 1 1 d . . . . .
P8 P 0.78807(7) 0.75476(5) 0.92455(4) 0.0202(2) Uani 1 1 d . . . . .
S1 S 0.13773(7) 0.17143(4) 0.47260(4) 0.0194(2) Uani 1 1 d . . . . .
S2 S -0.10449(7) 0.10475(4) 0.40058(4) 0.0190(2) Uani 1 1 d . . . . .
S3 S 0.61289(7) 0.60624(4) 0.90111(4) 0.0201(2) Uani 1 1 d . . . . .
S4 S 0.51380(7) 0.67796(4) 0.97675(4) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.0352(2) -0.01059(13) 0.44560(12) 0.0276(6) Uani 1 1 d . . . . .
O2 O -0.1063(2) 0.45903(14) 0.44817(15) 0.0467(9) Uani 1 1 d . . . . .
O3 O 0.0091(3) 0.42129(15) 0.41458(15) 0.0547(10) Uani 1 1 d . . . . .
O4 O 0.4070(2) 0.49371(13) 0.94800(12) 0.0298(7) Uani 1 1 d . . . . .
O5 O 1.0112(3) 0.95508(15) 0.94823(16) 0.0498(9) Uani 1 1 d . . . . .
O6 O 0.8283(3) 0.92258(15) 0.91536(14) 0.0458(8) Uani 1 1 d . U . . .
N1 N -0.0158(2) 0.32824(14) 0.47039(14) 0.0220(7) Uani 1 1 d . . . . .
N2 N 0.8140(2) 0.82924(15) 0.97178(14) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.0407(3) 0.02811(18) 0.42205(17) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.3080(3) 0.14713(19) 0.37116(17) 0.0244(9) Uani 1 1 d . . . . .
C3 C 0.3304(3) 0.2099(2) 0.4048(2) 0.0352(10) Uani 1 1 d . U . . .
H3 H 0.2893 0.2175 0.4290 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4128(3) 0.2624(2) 0.4035(2) 0.0388(11) Uani 1 1 d . U . . .
H4 H 0.4274 0.3054 0.4270 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4729(3) 0.2523(2) 0.3687(2) 0.0346(11) Uani 1 1 d . . . . .
H5 H 0.5299 0.2881 0.3686 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4506(3) 0.1911(2) 0.3343(2) 0.0436(13) Uani 1 1 d . . . . .
H6 H 0.4911 0.1844 0.3094 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3677(3) 0.1371(2) 0.3350(2) 0.0337(10) Uani 1 1 d . . . . .
H7 H 0.3529 0.0943 0.3109 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2776(3) 0.0483(2) 0.42710(19) 0.0286(10) Uani 1 1 d . . . . .
C9 C 0.3361(3) 0.0894(2) 0.4826(2) 0.0376(11) Uani 1 1 d . . . . .
H9 H 0.3432 0.1341 0.4920 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3853(3) 0.0661(2) 0.5253(2) 0.0426(12) Uani 1 1 d . . . . .
H10 H 0.4249 0.0942 0.5637 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3746(4) -0.0004(3) 0.5097(3) 0.0464(14) Uani 1 1 d . . . . .
H11 H 0.4086 -0.0169 0.5379 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3169(4) -0.0406(3) 0.4557(3) 0.0502(14) Uani 1 1 d . . . . .
H12 H 0.3097 -0.0853 0.4462 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2678(4) -0.0175(2) 0.4136(2) 0.0414(12) Uani 1 1 d . . . . .
H13 H 0.2273 -0.0463 0.3755 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1636(3) 0.01351(19) 0.30712(19) 0.0306(10) Uani 1 1 d . . . . .
H14 H 0.2175 0.0022 0.2941 0.037 Uiso 1 1 calc R U . . .
C15 C 0.0597(3) -0.01702(19) 0.27691(19) 0.0286(9) Uani 1 1 d . . . . .
H15 H 0.0368 -0.0519 0.2421 0.034 Uiso 1 1 calc R U . . .
C16 C -0.1288(3) -0.06612(18) 0.30763(17) 0.0237(9) Uani 1 1 d . . . . .
C17 C -0.0978(3) -0.11989(19) 0.30637(18) 0.0308(10) Uani 1 1 d . U . . .
H17 H -0.0310 -0.1193 0.3009 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1654(4) -0.1753(2) 0.31318(19) 0.0390(12) Uani 1 1 d . . . . .
H18 H -0.1446 -0.2125 0.3115 0.047 Uiso 1 1 calc R U . . .
C19 C -0.2615(4) -0.1765(2) 0.3223(2) 0.0422(12) Uani 1 1 d . . . . .
H19 H -0.3069 -0.2145 0.3265 0.051 Uiso 1 1 calc R U . . .
C20 C -0.2915(4) -0.1222(2) 0.3254(2) 0.0441(12) Uani 1 1 d . . . . .
H20 H -0.3570 -0.1223 0.3323 0.053 Uiso 1 1 calc R U . . .
C21 C -0.2253(3) -0.0677(2) 0.3184(2) 0.0338(10) Uani 1 1 d . . . . .
H21 H -0.2459 -0.0303 0.3209 0.041 Uiso 1 1 calc R U . . .
C22 C -0.1199(3) 0.02452(17) 0.24118(17) 0.0223(9) Uani 1 1 d . . . . .
C23 C -0.0907(3) 0.0213(2) 0.19192(19) 0.0326(10) Uani 1 1 d . . . . .
H23 H -0.0307 0.0082 0.1897 0.039 Uiso 1 1 calc R U . . .
C24 C -0.1473(3) 0.0369(2) 0.14608(19) 0.0370(11) Uani 1 1 d . . . . .
H24 H -0.1259 0.0346 0.1130 0.044 Uiso 1 1 calc R U . . .
C25 C -0.2353(4) 0.0556(2) 0.1491(2) 0.0407(12) Uani 1 1 d . . . . .
H25 H -0.2752 0.0660 0.1179 0.049 Uiso 1 1 calc R U . . .
C26 C -0.2646(4) 0.0591(2) 0.1977(2) 0.0466(13) Uani 1 1 d . . . . .
H26 H -0.3256 0.0713 0.1994 0.056 Uiso 1 1 calc R U . . .
C27 C -0.2062(3) 0.0451(2) 0.24389(19) 0.0356(11) Uani 1 1 d . . . . .
H27 H -0.2255 0.0496 0.2777 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0908(3) 0.14751(18) 0.52916(17) 0.0229(9) Uani 1 1 d . . . . .
H28A H 0.0993 0.1053 0.5298 0.027 Uiso 1 1 calc R U . . .
H28B H 0.1390 0.1804 0.5668 0.027 Uiso 1 1 calc R U . . .
C29 C -0.0277(3) 0.14055(18) 0.52289(17) 0.0238(9) Uani 1 1 d . . . . .
H29A H -0.0427 0.1290 0.5562 0.029 Uiso 1 1 calc R U . . .
H29B H -0.0347 0.1837 0.5251 0.029 Uiso 1 1 calc R U . . .
C30 C -0.1150(3) 0.09049(18) 0.46803(17) 0.0228(9) Uani 1 1 d . . . . .
H30A H -0.1873 0.0897 0.4698 0.027 Uiso 1 1 calc R U . . .
H30B H -0.1115 0.0468 0.4669 0.027 Uiso 1 1 calc R U . . .
C31 C -0.2135(3) 0.22760(17) 0.45612(17) 0.0212(8) Uani 1 1 d . . . . .
C32 C -0.1924(3) 0.24968(19) 0.51508(18) 0.0272(9) Uani 1 1 d . . . . .
H32 H -0.1250 0.2829 0.5396 0.033 Uiso 1 1 calc R U . . .
C33 C -0.2699(3) 0.2232(2) 0.5384(2) 0.0362(11) Uani 1 1 d . . . . .
H33 H -0.2555 0.2386 0.5787 0.043 Uiso 1 1 calc R U . . .
C34 C -0.3676(3) 0.1748(2) 0.5029(2) 0.0331(10) Uani 1 1 d . . . . .
H34 H -0.4204 0.1568 0.5189 0.040 Uiso 1 1 calc R U . . .
C35 C -0.3891(3) 0.1522(2) 0.4443(2) 0.0368(11) Uani 1 1 d . U . . .
H35 H -0.4567 0.1189 0.4201 0.044 Uiso 1 1 calc R U . . .
C36 C -0.3117(3) 0.17803(19) 0.42045(19) 0.0292(10) Uani 1 1 d . . . . .
H36 H -0.3259 0.1619 0.3802 0.035 Uiso 1 1 calc R U . . .
C37 C -0.1817(3) 0.26132(17) 0.35729(17) 0.0219(9) Uani 1 1 d . . . . .
C38 C -0.1683(3) 0.2293(2) 0.30777(18) 0.0294(10) Uani 1 1 d . . . . .
H38 H -0.1213 0.2048 0.3103 0.035 Uiso 1 1 calc R U . . .
C39 C -0.2224(4) 0.2325(2) 0.25455(19) 0.0382(11) Uani 1 1 d . . . . .
H39 H -0.2130 0.2100 0.2208 0.046 Uiso 1 1 calc R U . . .
C40 C -0.2902(3) 0.2685(2) 0.25085(19) 0.0336(10) Uani 1 1 d . . . . .
H40 H -0.3266 0.2714 0.2145 0.040 Uiso 1 1 calc R U . . .
C41 C -0.3049(3) 0.3005(2) 0.30005(19) 0.0307(10) Uani 1 1 d . . . . .
H41 H -0.3518 0.3251 0.2973 0.037 Uiso 1 1 calc R U . . .
C42 C -0.2517(3) 0.29691(18) 0.35340(18) 0.0251(9) Uani 1 1 d . U . . .
H42 H -0.2628 0.3184 0.3870 0.030 Uiso 1 1 calc R U . . .
C43 C 0.1752(3) 0.32846(17) 0.55293(16) 0.0200(8) Uani 1 1 d . . . . .
C44 C 0.1270(3) 0.33613(17) 0.59508(17) 0.0236(9) Uani 1 1 d . . . . .
H44 H 0.0558 0.3381 0.5856 0.028 Uiso 1 1 calc R U . . .
C45 C 0.1834(3) 0.34091(18) 0.65115(18) 0.0301(10) Uani 1 1 d . . . . .
H45 H 0.1497 0.3449 0.6796 0.036 Uiso 1 1 calc R U . . .
C46 C 0.2885(3) 0.33986(19) 0.66562(19) 0.0326(10) Uani 1 1 d . . . . .
H46 H 0.3271 0.3438 0.7040 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3369(3) 0.3331(2) 0.62385(18) 0.0324(10) Uani 1 1 d . . . . .
H47 H 0.4089 0.3325 0.6337 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2798(3) 0.32706(19) 0.56719(18) 0.0284(9) Uani 1 1 d . . . . .
H48 H 0.3129 0.3220 0.5385 0.034 Uiso 1 1 calc R U . . .
C49 C 0.1928(3) 0.36141(18) 0.45173(17) 0.0230(9) Uani 1 1 d . . . . .
C50 C 0.1842(3) 0.33993(19) 0.39451(19) 0.0315(10) Uani 1 1 d . . . . .
H50 H 0.1317 0.2987 0.3699 0.038 Uiso 1 1 calc R U . . .
C51 C 0.2521(4) 0.3785(2) 0.3728(2) 0.0412(11) Uani 1 1 d . . . . .
H51 H 0.2450 0.3639 0.3333 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3294(4) 0.4378(2) 0.4083(2) 0.0401(12) Uani 1 1 d . . . . .
H52 H 0.3759 0.4641 0.3935 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3392(3) 0.4591(2) 0.4657(2) 0.0376(11) Uani 1 1 d . . . . .
H53 H 0.3932 0.4999 0.4904 0.045 Uiso 1 1 calc R U . . .
C54 C 0.2709(3) 0.4215(2) 0.4877(2) 0.0351(10) Uani 1 1 d . . . . .
H54 H 0.2775 0.4366 0.5270 0.042 Uiso 1 1 calc R U . . .
C55 C -0.0296(3) 0.39034(18) 0.49160(18) 0.0260(9) Uani 1 1 d . . . . .
H55A H 0.0360 0.4190 0.5253 0.031 Uiso 1 1 calc R U . . .
H55B H -0.0926 0.3820 0.5053 0.031 Uiso 1 1 calc R U . . .
C56 C -0.0476(3) 0.42682(19) 0.4487(2) 0.0346(11) Uani 1 1 d . . . . .
C57 C 0.0038(7) 0.4602(3) 0.3774(3) 0.109(3) Uani 1 1 d D U . . .
H57A H -0.0555 0.4774 0.3784 0.131 Uiso 1 1 calc R U . . .
H57B H 0.0732 0.4978 0.3920 0.131 Uiso 1 1 calc R U . . .
C58 C -0.0148(6) 0.4254(3) 0.3199(3) 0.096(2) Uani 1 1 d D U . . .
H58A H -0.0923 0.3988 0.3009 0.144 Uiso 1 1 calc R U . . .
H58B H 0.0285 0.3970 0.3195 0.144 Uiso 1 1 calc R U . . .
H58C H 0.0067 0.4563 0.2995 0.144 Uiso 1 1 calc R U . . .
C59 C 0.4172(3) 0.53331(18) 0.92545(17) 0.0210(8) Uani 1 1 d . . . . .
C60 C 0.3857(3) 0.52937(17) 0.74312(17) 0.0228(9) Uani 1 1 d . . . . .
C61 C 0.4931(3) 0.5546(2) 0.74477(18) 0.0318(10) Uani 1 1 d . . . . .
H61 H 0.5515 0.5635 0.7791 0.038 Uiso 1 1 calc R U . . .
C62 C 0.5159(4) 0.5667(2) 0.6971(2) 0.0418(12) Uani 1 1 d . . . . .
H62 H 0.5894 0.5820 0.6985 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4327(4) 0.5568(2) 0.64778(19) 0.0355(10) Uani 1 1 d . . . . .
H63 H 0.4487 0.5664 0.6156 0.043 Uiso 1 1 calc R U . . .
C64 C 0.3258(4) 0.5327(2) 0.64539(19) 0.0344(10) Uani 1 1 d . . . . .
H64 H 0.2683 0.5252 0.6111 0.041 Uiso 1 1 calc R U . . .
C65 C 0.3012(3) 0.51913(19) 0.69241(18) 0.0269(9) Uani 1 1 d . . . . .
H65 H 0.2274 0.5030 0.6903 0.032 Uiso 1 1 calc R U . . .
C66 C 0.3792(3) 0.43855(18) 0.80833(17) 0.0257(9) Uani 1 1 d . . . . .
C67 C 0.4802(3) 0.4337(2) 0.81170(19) 0.0354(11) Uani 1 1 d . . . . .
H67 H 0.5367 0.4694 0.8111 0.043 Uiso 1 1 calc R U . . .
C68 C 0.4993(4) 0.3766(2) 0.8159(2) 0.0453(13) Uani 1 1 d . . . . .
H68 H 0.5687 0.3736 0.8186 0.054 Uiso 1 1 calc R U . . .
C69 C 0.4171(4) 0.3246(2) 0.8163(2) 0.0433(12) Uani 1 1 d . . . . .
H69 H 0.4293 0.2853 0.8177 0.052 Uiso 1 1 calc R U . . .
C70 C 0.3185(4) 0.3292(2) 0.81464(19) 0.0397(12) Uani 1 1 d . . . . .
H70 H 0.2632 0.2936 0.8162 0.048 Uiso 1 1 calc R U . . .
C71 C 0.2982(3) 0.38578(18) 0.81065(18) 0.0297(10) Uani 1 1 d . . . . .
H71 H 0.2292 0.3886 0.8095 0.036 Uiso 1 1 calc R U . . .
C72 C 0.2091(3) 0.49163(19) 0.78621(18) 0.0283(9) Uani 1 1 d . . . . .
H72 H 0.1619 0.4571 0.7520 0.034 Uiso 1 1 calc R U . . .
C73 C 0.1698(3) 0.52420(19) 0.82014(19) 0.0292(10) Uani 1 1 d . . . . .
H73 H 0.0933 0.5135 0.8109 0.035 Uiso 1 1 calc R U . . .
C74 C 0.2199(3) 0.5675(2) 0.9427(2) 0.0317(10) Uani 1 1 d . . . . .
C75 C 0.1461(4) 0.5051(2) 0.9324(2) 0.0437(12) Uani 1 1 d . U . . .
H75 H 0.1126 0.4749 0.8945 0.052 Uiso 1 1 calc R U . . .
C76 C 0.1221(4) 0.4877(3) 0.9790(3) 0.0556(13) Uani 1 1 d . U . . .
H76 H 0.0714 0.4457 0.9724 0.067 Uiso 1 1 calc R U . . .
C77 C 0.1706(4) 0.5302(3) 1.0326(3) 0.0578(14) Uani 1 1 d . U . . .
H77 H 0.1546 0.5178 1.0638 0.069 Uiso 1 1 calc R U . . .
C78 C 0.2427(4) 0.5910(3) 1.0430(3) 0.0577(14) Uani 1 1 d . U . . .
H78 H 0.2759 0.6204 1.0812 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2681(4) 0.6103(3) 0.9986(2) 0.0428(12) Uani 1 1 d . . . . .
H79 H 0.3185 0.6528 1.0063 0.051 Uiso 1 1 calc R U . . .
C80 C 0.2240(3) 0.66046(19) 0.88034(18) 0.0256(9) Uani 1 1 d . . . . .
C81 C 0.1232(4) 0.6523(2) 0.8415(2) 0.0392(11) Uani 1 1 d . . . . .
H81 H 0.0758 0.6101 0.8162 0.047 Uiso 1 1 calc R U . . .
C82 C 0.0925(4) 0.7066(2) 0.8402(2) 0.0443(12) Uani 1 1 d . . . . .
H82 H 0.0234 0.7011 0.8146 0.053 Uiso 1 1 calc R U . . .
C83 C 0.1619(4) 0.7676(2) 0.8758(2) 0.0439(12) Uani 1 1 d . U . . .
H83 H 0.1402 0.8042 0.8752 0.053 Uiso 1 1 calc R U . . .
C84 C 0.2622(4) 0.7762(2) 0.9121(2) 0.0476(13) Uani 1 1 d . . . . .
H84 H 0.3108 0.8189 0.9356 0.057 Uiso 1 1 calc R U . . .
C85 C 0.2937(4) 0.7223(2) 0.9149(2) 0.0445(12) Uani 1 1 d . U . . .
H85 H 0.3632 0.7285 0.9406 0.053 Uiso 1 1 calc R U . . .
C86 C 0.6750(3) 0.58990(19) 0.96729(17) 0.0242(9) Uani 1 1 d . . . . .
H86A H 0.6283 0.5467 0.9660 0.029 Uiso 1 1 calc R U . . .
H86B H 0.7465 0.5870 0.9676 0.029 Uiso 1 1 calc R U . . .
C87 C 0.6921(3) 0.63971(19) 1.02329(16) 0.0233(9) Uani 1 1 d . . . . .
H87A H 0.7445 0.6819 1.0262 0.028 Uiso 1 1 calc R U . . .
H87B H 0.7265 0.6258 1.0555 0.028 Uiso 1 1 calc R U . . .
C88 C 0.5907(3) 0.65136(19) 1.03179(17) 0.0247(9) Uani 1 1 d . . . . .
H88A H 0.6134 0.6848 1.0698 0.030 Uiso 1 1 calc R U . . .
H88B H 0.5413 0.6104 1.0330 0.030 Uiso 1 1 calc R U . . .
C89 C 0.6237(3) 0.86749(18) 0.95621(17) 0.0228(9) Uani 1 1 d . . . . .
C90 C 0.5510(3) 0.8458(2) 0.9009(2) 0.0384(12) Uani 1 1 d . . . . .
H90 H 0.5352 0.8031 0.8765 0.046 Uiso 1 1 calc R U . . .
C91 C 0.5003(4) 0.8866(2) 0.8806(2) 0.0525(15) Uani 1 1 d . . . . .
H91 H 0.4505 0.8718 0.8423 0.063 Uiso 1 1 calc R U . . .
C92 C 0.5227(4) 0.9480(2) 0.9162(2) 0.0469(13) Uani 1 1 d . . . . .
H92 H 0.4882 0.9757 0.9025 0.056 Uiso 1 1 calc R U . . .
C93 C 0.5941(4) 0.9695(2) 0.9711(2) 0.0424(12) Uani 1 1 d . . . . .
H93 H 0.6090 1.0120 0.9957 0.051 Uiso 1 1 calc R U . . .
C94 C 0.6453(4) 0.9292(2) 0.9914(2) 0.0390(11) Uani 1 1 d . . . . .
H94 H 0.6954 0.9444 1.0297 0.047 Uiso 1 1 calc R U . . .
C95 C 0.7082(3) 0.83210(18) 1.05594(17) 0.0244(9) Uani 1 1 d . . . . .
C96 C 0.6190(3) 0.8345(2) 1.07303(19) 0.0339(10) Uani 1 1 d . . . . .
H96 H 0.5549 0.8339 1.0462 0.041 Uiso 1 1 calc R U . . .
C97 C 0.6234(4) 0.8377(2) 1.12876(19) 0.0384(11) Uani 1 1 d . . . . .
H97 H 0.5627 0.8397 1.1402 0.046 Uiso 1 1 calc R U . . .
C98 C 0.7157(3) 0.8380(2) 1.16782(19) 0.0341(10) Uani 1 1 d . . . . .
H98 H 0.7182 0.8398 1.2060 0.041 Uiso 1 1 calc R U . . .
C99 C 0.8047(3) 0.8356(2) 1.15157(19) 0.0330(10) Uani 1 1 d . . . . .
H99 H 0.8681 0.8358 1.1787 0.040 Uiso 1 1 calc R U . . .
C100 C 0.8018(3) 0.83291(18) 1.09594(17) 0.0266(9) Uani 1 1 d . . . . .
H100 H 0.8633 0.8316 1.0850 0.032 Uiso 1 1 calc R U . . .
C101 C 0.8928(3) 0.72279(19) 0.95165(18) 0.0240(9) Uani 1 1 d . . . . .
C102 C 0.9557(3) 0.7436(2) 1.0102(2) 0.0344(10) Uani 1 1 d . . . . .
H102 H 0.9514 0.7793 1.0367 0.041 Uiso 1 1 calc R U . . .
C103 C 1.0245(4) 0.7111(2) 1.0290(2) 0.0472(13) Uani 1 1 d . . . . .
H103 H 1.0680 0.7248 1.0685 0.057 Uiso 1 1 calc R U . . .
C104 C 1.0297(4) 0.6591(2) 0.9903(2) 0.0464(12) Uani 1 1 d . U . . .
H104 H 1.0775 0.6376 1.0036 0.056 Uiso 1 1 calc R U . . .
C105 C 0.9669(4) 0.6377(2) 0.9327(2) 0.0481(14) Uani 1 1 d . . . . .
H105 H 0.9705 0.6014 0.9066 0.058 Uiso 1 1 calc R U . . .
C106 C 0.8985(4) 0.6700(2) 0.9133(2) 0.0373(11) Uani 1 1 d . U . . .
H106 H 0.8553 0.6559 0.8737 0.045 Uiso 1 1 calc R U . . .
C107 C 0.7987(3) 0.76214(18) 0.85677(17) 0.0220(8) Uani 1 1 d . . . . .
C108 C 0.8983(3) 0.79459(19) 0.85098(18) 0.0272(9) Uani 1 1 d . . . . .
H108 H 0.9637 0.8124 0.8834 0.033 Uiso 1 1 calc R U . . .
C109 C 0.9010(3) 0.8006(2) 0.7979(2) 0.0329(10) Uani 1 1 d . . . . .
H109 H 0.9678 0.8233 0.7941 0.040 Uiso 1 1 calc R U . . .
C110 C 0.8055(4) 0.7733(2) 0.7504(2) 0.0364(11) Uani 1 1 d . U . . .
H110 H 0.8072 0.7776 0.7141 0.044 Uiso 1 1 calc R U . . .
C111 C 0.7085(4) 0.7400(2) 0.75525(19) 0.0370(11) Uani 1 1 d . . . . .
H111 H 0.6442 0.7205 0.7221 0.044 Uiso 1 1 calc R U . . .
C112 C 0.7037(3) 0.7348(2) 0.80837(18) 0.0307(10) Uani 1 1 d . U . . .
H112 H 0.6361 0.7126 0.8117 0.037 Uiso 1 1 calc R U . . .
C113 C 0.9087(3) 0.88972(19) 0.99300(18) 0.0295(10) Uani 1 1 d . . . . .
H11A H 0.9753 0.8793 1.0063 0.035 Uiso 1 1 calc R U . . .
H11B H 0.9041 0.9195 1.0269 0.035 Uiso 1 1 calc R U . . .
C114 C 0.9212(4) 0.92618(19) 0.9490(2) 0.0339(10) Uani 1 1 d . . . . .
C115 C 0.8358(5) 0.9573(3) 0.8727(3) 0.0844(19) Uani 1 1 d . U . . .
H11C H 0.8580 1.0048 0.8917 0.101 Uiso 1 1 calc R U . . .
H11D H 0.8918 0.9498 0.8563 0.101 Uiso 1 1 calc R U . . .
C116 C 0.7375(6) 0.9353(4) 0.8296(3) 0.100(2) Uani 1 1 d . U . . .
H11E H 0.7064 0.8876 0.8180 0.151 Uiso 1 1 calc R U . . .
H11F H 0.7474 0.9487 0.7965 0.151 Uiso 1 1 calc R U . . .
H11G H 0.6880 0.9540 0.8433 0.151 Uiso 1 1 calc R U . . .
B1 B 0.8626(5) 0.1348(3) 0.8205(3) 0.0542(17) Uani 1 1 d . . . . .
B2 B 0.0870(5) 0.6274(3) 0.3264(3) 0.0454(14) Uani 1 1 d . . . . .
F1 F 0.9161(3) 0.15417(18) 0.7841(2) 0.1068(15) Uani 1 1 d . . . . .
F2 F 0.7839(3) 0.07444(16) 0.79019(16) 0.0863(11) Uani 1 1 d . . . . .
F3 F 0.9314(3) 0.1279(2) 0.86676(19) 0.1140(16) Uani 1 1 d . . . . .
F4 F 0.8127(3) 0.17765(17) 0.83728(17) 0.0866(11) Uani 1 1 d . . . . .
F5 F 0.0644(3) 0.61092(19) 0.37173(18) 0.0959(12) Uani 1 1 d . U . . .
F6 F 0.0433(3) 0.5776(2) 0.27746(19) 0.1019(12) Uani 1 1 d . U . . .
F7 F 0.0559(3) 0.6799(2) 0.3220(2) 0.1073(13) Uani 1 1 d . U . . .
F8 F 0.1984(2) 0.64927(18) 0.33909(16) 0.0902(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Ni1 2.9674(10) . ?
Fe1 Cl1 2.3582(11) . ?
Fe1 P1 2.2335(12) . ?
Fe1 P2 2.2171(16) . ?
Fe1 S1 2.3066(16) . ?
Fe1 S2 2.3274(11) . ?
Fe1 C1 1.736(4) . ?
Fe2 Cl2 2.3575(11) . ?
Fe2 P5 2.2186(16) . ?
Fe2 P6 2.2299(11) . ?
Fe2 S3 2.3282(11) . ?
Fe2 S4 2.3021(16) . ?
Fe2 C59 1.737(4) . ?
Ni1 Cl1 2.5895(12) . ?
Ni1 P3 2.1401(11) . ?
Ni1 P4 2.1418(15) . ?
Ni1 S1 2.2439(11) . ?
Ni1 S2 2.2424(14) . ?
Ni2 Cl2 2.5949(16) . ?
Ni2 P7 2.1437(14) . ?
Ni2 P8 2.1469(12) . ?
Ni2 S3 2.2406(12) . ?
Ni2 S4 2.2422(12) . ?
P1 C2 1.838(4) . ?
P1 C8 1.827(4) . ?
P1 C14 1.816(4) . ?
P2 C15 1.814(4) . ?
P2 C16 1.828(4) . ?
P2 C22 1.827(4) . ?
P3 P4 2.5882(17) . ?
P3 N1 1.700(3) . ?
P3 C31 1.824(4) . ?
P3 C37 1.806(4) . ?
P4 N1 1.703(3) . ?
P4 C43 1.809(4) . ?
P4 C49 1.819(4) . ?
P5 C60 1.830(4) . ?
P5 C66 1.825(4) . ?
P5 C72 1.827(4) . ?
P6 C73 1.819(4) . ?
P6 C74 1.834(4) . ?
P6 C80 1.828(4) . ?
P7 P8 2.5805(16) . ?
P7 N2 1.706(3) . ?
P7 C89 1.812(4) . ?
P7 C95 1.800(4) . ?
P8 N2 1.709(3) . ?
P8 C101 1.814(4) . ?
P8 C107 1.799(4) . ?
S1 C28 1.837(4) . ?
S2 C30 1.841(4) . ?
S3 C86 1.836(4) . ?
S4 C88 1.832(4) . ?
O1 C1 1.156(4) . ?
O2 C56 1.215(5) . ?
O3 C56 1.306(6) . ?
O3 C57 1.421(6) . ?
O4 C59 1.156(4) . ?
O5 C114 1.222(5) . ?
O6 C114 1.298(5) . ?
O6 C115 1.476(6) . ?
N1 C55 1.461(5) . ?
N2 C113 1.463(5) . ?
C2 C3 1.378(6) . ?
C2 C7 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.416(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(6) . ?
C8 C13 1.401(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.344(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.311(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(5) . ?
C16 C21 1.398(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(6) . ?
C22 C27 1.386(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.535(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.521(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(6) . ?
C31 C36 1.393(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(6) . ?
C37 C42 1.400(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(5) . ?
C43 C48 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.384(6) . ?
C49 C54 1.391(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(6) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.410(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 C61 1.397(5) . ?
C60 C65 1.407(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.387(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.374(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.389(6) . ?
C66 C71 1.401(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.399(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.362(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.317(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.401(6) . ?
C74 C79 1.386(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.411(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.342(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.365(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.399(6) . ?
C80 C85 1.377(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.398(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.369(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.366(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.400(6) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.515(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.529(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.374(6) . ?
C89 C94 1.375(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.399(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.373(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.360(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.392(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.398(6) . ?
C95 C100 1.399(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.382(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.379(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.385(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.401(6) . ?
C101 C106 1.389(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.379(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.380(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.389(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.410(5) . ?
C107 C112 1.397(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.391(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.389(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.375(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.394(6) . ?
C112 H112 0.9500 . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.539(6) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C115 C116 1.363(8) . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
B1 F1 1.384(7) . ?
B1 F2 1.372(7) . ?
B1 F3 1.367(7) . ?
B1 F4 1.375(6) . ?
B2 F5 1.363(7) . ?
B2 F6 1.332(7) . ?
B2 F7 1.376(6) . ?
B2 F8 1.378(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Ni1 56.81(3) . . ?
P1 Fe1 Ni1 127.09(4) . . ?
P1 Fe1 Cl1 91.13(4) . . ?
P1 Fe1 S1 94.75(5) . . ?
P1 Fe1 S2 175.15(4) . . ?
P2 Fe1 Ni1 128.76(4) . . ?
P2 Fe1 Cl1 90.11(4) . . ?
P2 Fe1 P1 86.62(5) . . ?
P2 Fe1 S1 176.96(4) . . ?
P2 Fe1 S2 95.90(5) . . ?
S1 Fe1 Ni1 48.39(3) . . ?
S1 Fe1 Cl1 87.16(4) . . ?
S1 Fe1 S2 82.53(5) . . ?
S2 Fe1 Ni1 48.27(4) . . ?
S2 Fe1 Cl1 84.73(4) . . ?
C1 Fe1 Ni1 121.66(13) . . ?
C1 Fe1 Cl1 177.99(12) . . ?
C1 Fe1 P1 90.87(12) . . ?
C1 Fe1 P2 90.15(13) . . ?
C1 Fe1 S1 92.53(13) . . ?
C1 Fe1 S2 93.26(12) . . ?
P5 Fe2 Cl2 90.33(5) . . ?
P5 Fe2 P6 87.02(6) . . ?
P5 Fe2 S3 96.82(6) . . ?
P5 Fe2 S4 176.58(4) . . ?
P6 Fe2 Cl2 91.85(5) . . ?
P6 Fe2 S3 174.58(4) . . ?
P6 Fe2 S4 93.91(6) . . ?
S3 Fe2 Cl2 84.33(4) . . ?
S4 Fe2 Cl2 86.36(4) . . ?
S4 Fe2 S3 82.03(5) . . ?
C59 Fe2 Cl2 178.41(12) . . ?
C59 Fe2 P5 89.45(13) . . ?
C59 Fe2 P6 89.72(12) . . ?
C59 Fe2 S3 94.13(12) . . ?
C59 Fe2 S4 93.84(13) . . ?
Cl1 Ni1 Fe1 49.65(3) . . ?
P3 Ni1 Fe1 144.66(4) . . ?
P3 Ni1 Cl1 118.32(4) . . ?
P3 Ni1 P4 74.38(5) . . ?
P3 Ni1 S1 158.55(5) . . ?
P3 Ni1 S2 98.02(4) . . ?
P4 Ni1 Fe1 139.84(3) . . ?
P4 Ni1 Cl1 113.50(5) . . ?
P4 Ni1 S1 96.73(5) . . ?
P4 Ni1 S2 165.19(4) . . ?
S1 Ni1 Fe1 50.22(4) . . ?
S1 Ni1 Cl1 83.09(4) . . ?
S2 Ni1 Fe1 50.77(3) . . ?
S2 Ni1 Cl1 81.27(5) . . ?
S2 Ni1 S1 85.89(5) . . ?
P7 Ni2 Cl2 113.53(5) . . ?
P7 Ni2 P8 73.94(5) . . ?
P7 Ni2 S3 165.66(4) . . ?
P7 Ni2 S4 96.85(5) . . ?
P8 Ni2 Cl2 118.98(4) . . ?
P8 Ni2 S3 99.07(5) . . ?
P8 Ni2 S4 158.81(4) . . ?
S3 Ni2 Cl2 80.80(5) . . ?
S3 Ni2 S4 85.36(5) . . ?
S4 Ni2 Cl2 82.13(4) . . ?
Fe1 Cl1 Ni1 73.54(4) . . ?
Fe2 Cl2 Ni2 74.17(4) . . ?
C2 P1 Fe1 121.89(13) . . ?
C8 P1 Fe1 113.86(14) . . ?
C8 P1 C2 103.71(17) . . ?
C14 P1 Fe1 107.77(14) . . ?
C14 P1 C2 105.12(19) . . ?
C14 P1 C8 102.56(19) . . ?
C15 P2 Fe1 108.15(14) . . ?
C15 P2 C16 103.96(18) . . ?
C15 P2 C22 103.11(19) . . ?
C16 P2 Fe1 113.38(14) . . ?
C22 P2 Fe1 120.77(13) . . ?
C22 P2 C16 105.78(17) . . ?
Ni1 P3 P4 52.84(4) . . ?
N1 P3 Ni1 92.97(11) . . ?
N1 P3 P4 40.53(10) . . ?
N1 P3 C31 108.91(17) . . ?
N1 P3 C37 111.53(16) . . ?
C31 P3 Ni1 116.37(11) . . ?
C31 P3 P4 127.88(13) . . ?
C37 P3 Ni1 121.65(14) . . ?
C37 P3 P4 124.44(13) . . ?
C37 P3 C31 104.62(17) . . ?
Ni1 P4 P3 52.78(4) . . ?
N1 P4 Ni1 92.82(11) . . ?
N1 P4 P3 40.44(11) . . ?
N1 P4 C43 110.03(17) . . ?
N1 P4 C49 111.57(16) . . ?
C43 P4 Ni1 114.96(12) . . ?
C43 P4 P3 127.86(13) . . ?
C43 P4 C49 104.62(18) . . ?
C49 P4 Ni1 122.27(14) . . ?
C49 P4 P3 124.87(13) . . ?
C60 P5 Fe2 120.93(13) . . ?
C66 P5 Fe2 113.95(14) . . ?
C66 P5 C60 104.79(18) . . ?
C66 P5 C72 103.45(19) . . ?
C72 P5 Fe2 107.94(15) . . ?
C72 P5 C60 104.04(18) . . ?
C73 P6 Fe2 107.55(14) . . ?
C73 P6 C74 103.6(2) . . ?
C73 P6 C80 104.67(19) . . ?
C74 P6 Fe2 114.10(12) . . ?
C80 P6 Fe2 121.33(13) . . ?
C80 P6 C74 103.89(18) . . ?
Ni2 P7 P8 53.08(4) . . ?
N2 P7 Ni2 93.54(12) . . ?
N2 P7 P8 40.95(11) . . ?
N2 P7 C89 111.16(17) . . ?
N2 P7 C95 109.42(17) . . ?
C89 P7 Ni2 122.09(14) . . ?
C89 P7 P8 124.16(14) . . ?
C95 P7 Ni2 114.68(13) . . ?
C95 P7 P8 127.92(13) . . ?
C95 P7 C89 105.22(18) . . ?
Ni2 P8 P7 52.97(4) . . ?
N2 P8 Ni2 93.35(12) . . ?
N2 P8 P7 40.87(11) . . ?
N2 P8 C101 109.55(18) . . ?
N2 P8 C107 110.95(17) . . ?
C101 P8 Ni2 115.76(13) . . ?
C101 P8 P7 128.71(14) . . ?
C107 P8 Ni2 121.93(13) . . ?
C107 P8 P7 123.78(12) . . ?
C107 P8 C101 104.60(18) . . ?
Ni1 S1 Fe1 81.39(5) . . ?
C28 S1 Fe1 109.14(13) . . ?
C28 S1 Ni1 102.14(12) . . ?
Ni1 S2 Fe1 80.96(4) . . ?
C30 S2 Fe1 108.89(12) . . ?
C30 S2 Ni1 102.51(13) . . ?
Ni2 S3 Fe2 81.81(5) . . ?
C86 S3 Fe2 108.16(13) . . ?
C86 S3 Ni2 102.60(14) . . ?
Ni2 S4 Fe2 82.36(5) . . ?
C88 S4 Fe2 108.82(14) . . ?
C88 S4 Ni2 102.65(13) . . ?
C56 O3 C57 114.6(5) . . ?
C114 O6 C115 114.8(4) . . ?
P3 N1 P4 99.03(16) . . ?
C55 N1 P3 130.3(3) . . ?
C55 N1 P4 130.3(3) . . ?
P7 N2 P8 98.18(16) . . ?
C113 N2 P7 130.7(3) . . ?
C113 N2 P8 130.8(3) . . ?
O1 C1 Fe1 179.7(3) . . ?
C3 C2 P1 120.6(3) . . ?
C3 C2 C7 118.7(4) . . ?
C7 C2 P1 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.5(4) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 P1 119.7(3) . . ?
C9 C8 C13 119.2(4) . . ?
C13 C8 P1 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(5) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
P1 C14 H14 120.7 . . ?
C15 C14 P1 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
P2 C15 H15 120.6 . . ?
C14 C15 P2 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C17 C16 P2 120.9(3) . . ?
C17 C16 C21 118.4(4) . . ?
C21 C16 P2 120.4(3) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.7(4) . . ?
C20 C21 H21 119.1 . . ?
C23 C22 P2 120.9(3) . . ?
C27 C22 P2 120.8(3) . . ?
C27 C22 C23 118.1(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
S1 C28 H28A 108.4 . . ?
S1 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 S1 115.6(3) . . ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C28 116.3(3) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
S2 C30 H30A 108.5 . . ?
S2 C30 H30B 108.5 . . ?
C29 C30 S2 115.2(3) . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 P3 121.3(3) . . ?
C32 C31 C36 119.7(4) . . ?
C36 C31 P3 118.5(3) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 119.5(4) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P3 118.4(3) . . ?
C38 C37 C42 119.4(4) . . ?
C42 C37 P3 122.2(3) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.5(4) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P4 121.9(3) . . ?
C48 C43 P4 117.7(3) . . ?
C48 C43 C44 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.0(4) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 P4 118.6(3) . . ?
C50 C49 C54 119.6(4) . . ?
C54 C49 P4 121.8(3) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(4) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 120.2 . . ?
C53 C54 C49 119.6(4) . . ?
C53 C54 H54 120.2 . . ?
N1 C55 H55A 108.3 . . ?
N1 C55 H55B 108.3 . . ?
N1 C55 C56 115.9(4) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
O2 C56 O3 125.0(4) . . ?
O2 C56 C55 122.4(4) . . ?
O3 C56 C55 112.5(4) . . ?
O3 C57 H57A 109.0 . . ?
O3 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 O3 113.0(6) . . ?
C58 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C59 Fe2 179.9(4) . . ?
C61 C60 P5 120.5(3) . . ?
C61 C60 C65 118.1(4) . . ?
C65 C60 P5 121.3(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(4) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.5(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 120.9(4) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C67 C66 P5 120.1(3) . . ?
C67 C66 C71 118.6(4) . . ?
C71 C66 P5 121.1(3) . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(4) . . ?
C68 C67 H67 119.8 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(4) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.9 . . ?
C70 C71 C66 120.2(4) . . ?
C70 C71 H71 119.9 . . ?
P5 C72 H72 120.9 . . ?
C73 C72 P5 118.2(3) . . ?
C73 C72 H72 120.9 . . ?
P6 C73 H73 120.5 . . ?
C72 C73 P6 119.0(3) . . ?
C72 C73 H73 120.5 . . ?
C75 C74 P6 121.0(4) . . ?
C79 C74 P6 119.6(3) . . ?
C79 C74 C75 119.1(4) . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.2(5) . . ?
C76 C75 H75 120.4 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(5) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.8(5) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 120.9(6) . . ?
C79 C78 H78 119.5 . . ?
C74 C79 H79 120.2 . . ?
C78 C79 C74 119.7(5) . . ?
C78 C79 H79 120.2 . . ?
C81 C80 P6 120.7(3) . . ?
C85 C80 P6 119.9(3) . . ?
C85 C80 C81 119.3(4) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.7(5) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.1(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.4(5) . . ?
C85 C84 H84 119.8 . . ?
C80 C85 C84 119.9(4) . . ?
C80 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
S3 C86 H86A 108.3 . . ?
S3 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
C87 C86 S3 115.8(3) . . ?
C87 C86 H86A 108.3 . . ?
C87 C86 H86B 108.3 . . ?
C86 C87 H87A 108.1 . . ?
C86 C87 H87B 108.1 . . ?
C86 C87 C88 116.8(3) . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 H87A 108.1 . . ?
C88 C87 H87B 108.1 . . ?
S4 C88 H88A 108.4 . . ?
S4 C88 H88B 108.4 . . ?
C87 C88 S4 115.6(3) . . ?
C87 C88 H88A 108.4 . . ?
C87 C88 H88B 108.4 . . ?
H88A C88 H88B 107.4 . . ?
C90 C89 P7 118.6(3) . . ?
C90 C89 C94 119.5(4) . . ?
C94 C89 P7 121.8(3) . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0(4) . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.8(4) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.4(4) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0(4) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 C93 120.3(4) . . ?
C89 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C96 C95 P7 118.3(3) . . ?
C96 C95 C100 119.2(4) . . ?
C100 C95 P7 121.6(3) . . ?
C95 C96 H96 119.8 . . ?
C97 C96 C95 120.4(4) . . ?
C97 C96 H96 119.8 . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.1(4) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(4) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.3(4) . . ?
C100 C99 H99 119.8 . . ?
C95 C100 H100 120.1 . . ?
C99 C100 C95 119.8(4) . . ?
C99 C100 H100 120.1 . . ?
C102 C101 P8 122.1(3) . . ?
C106 C101 P8 117.1(3) . . ?
C106 C101 C102 120.2(4) . . ?
C101 C102 H102 120.5 . . ?
C103 C102 C101 118.9(4) . . ?
C103 C102 H102 120.5 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.1(5) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.3(4) . . ?
C105 C104 H104 119.3 . . ?
C104 C105 H105 120.4 . . ?
C104 C105 C106 119.1(5) . . ?
C106 C105 H105 120.4 . . ?
C101 C106 H106 119.9 . . ?
C105 C106 C101 120.3(5) . . ?
C105 C106 H106 119.9 . . ?
C108 C107 P8 122.6(3) . . ?
C112 C107 P8 118.0(3) . . ?
C112 C107 C108 119.3(4) . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.1(4) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.2 . . ?
C110 C109 C108 119.6(4) . . ?
C110 C109 H109 120.2 . . ?
C109 C110 H110 119.7 . . ?
C111 C110 C109 120.7(4) . . ?
C111 C110 H110 119.7 . . ?
C110 C111 H111 119.7 . . ?
C110 C111 C112 120.5(4) . . ?
C112 C111 H111 119.7 . . ?
C107 C112 H112 120.2 . . ?
C111 C112 C107 119.7(4) . . ?
C111 C112 H112 120.2 . . ?
N2 C113 H11A 108.4 . . ?
N2 C113 H11B 108.4 . . ?
N2 C113 C114 115.4(3) . . ?
H11A C113 H11B 107.5 . . ?
C114 C113 H11A 108.4 . . ?
C114 C113 H11B 108.4 . . ?
O5 C114 O6 126.2(4) . . ?
O5 C114 C113 121.2(4) . . ?
O6 C114 C113 112.6(3) . . ?
O6 C115 H11C 109.7 . . ?
O6 C115 H11D 109.7 . . ?
H11C C115 H11D 108.2 . . ?
C116 C115 O6 110.0(5) . . ?
C116 C115 H11C 109.7 . . ?
C116 C115 H11D 109.7 . . ?
C115 C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11E C116 H11F 109.5 . . ?
H11E C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
F2 B1 F1 107.6(6) . . ?
F2 B1 F4 108.6(4) . . ?
F3 B1 F1 111.5(5) . . ?
F3 B1 F2 106.8(5) . . ?
F3 B1 F4 111.8(6) . . ?
F4 B1 F1 110.4(5) . . ?
F5 B2 F7 107.8(5) . . ?
F5 B2 F8 108.8(5) . . ?
F6 B2 F5 113.4(5) . . ?
F6 B2 F7 113.2(5) . . ?
F6 B2 F8 107.3(5) . . ?
F7 B2 F8 106.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C2 C3 35.7(4) . . . . ?
Fe1 P1 C2 C7 -144.8(3) . . . . ?
Fe1 P1 C8 C9 -74.8(3) . . . . ?
Fe1 P1 C8 C13 98.5(4) . . . . ?
Fe1 P1 C14 C15 0.2(4) . . . . ?
Fe1 P2 C15 C14 -3.3(4) . . . . ?
Fe1 P2 C16 C17 -101.8(3) . . . . ?
Fe1 P2 C16 C21 72.0(4) . . . . ?
Fe1 P2 C22 C23 115.3(3) . . . . ?
Fe1 P2 C22 C27 -59.7(4) . . . . ?
Fe1 S1 C28 C29 -69.0(3) . . . . ?
Fe1 S2 C30 C29 69.2(3) . . . . ?
Fe2 P5 C60 C61 52.2(4) . . . . ?
Fe2 P5 C60 C65 -124.2(3) . . . . ?
Fe2 P5 C66 C67 -75.3(4) . . . . ?
Fe2 P5 C66 C71 99.8(3) . . . . ?
Fe2 P5 C72 C73 3.5(4) . . . . ?
Fe2 P6 C73 C72 -3.6(4) . . . . ?
Fe2 P6 C74 C75 -104.3(3) . . . . ?
Fe2 P6 C74 C79 69.1(3) . . . . ?
Fe2 P6 C80 C81 136.9(3) . . . . ?
Fe2 P6 C80 C85 -42.6(4) . . . . ?
Fe2 S3 C86 C87 -69.1(3) . . . . ?
Fe2 S4 C88 C87 69.1(3) . . . . ?
Ni1 P3 N1 P4 7.53(14) . . . . ?
Ni1 P3 N1 C55 -178.6(3) . . . . ?
Ni1 P3 C31 C32 79.1(3) . . . . ?
Ni1 P3 C31 C36 -93.3(3) . . . . ?
Ni1 P3 C37 C38 7.2(4) . . . . ?
Ni1 P3 C37 C42 -173.6(2) . . . . ?
Ni1 P4 N1 P3 -7.52(14) . . . . ?
Ni1 P4 N1 C55 178.6(3) . . . . ?
Ni1 P4 C43 C44 -85.0(3) . . . . ?
Ni1 P4 C43 C48 87.4(3) . . . . ?
Ni1 P4 C49 C50 17.7(4) . . . . ?
Ni1 P4 C49 C54 -162.9(3) . . . . ?
Ni1 S1 C28 C29 16.0(3) . . . . ?
Ni1 S2 C30 C29 -15.4(3) . . . . ?
Ni2 P7 N2 P8 8.29(13) . . . . ?
Ni2 P7 N2 C113 -177.9(3) . . . . ?
Ni2 P7 C89 C90 -13.9(4) . . . . ?
Ni2 P7 C89 C94 166.8(3) . . . . ?
Ni2 P7 C95 C96 -88.2(3) . . . . ?
Ni2 P7 C95 C100 80.8(3) . . . . ?
Ni2 P8 N2 P7 -8.27(13) . . . . ?
Ni2 P8 N2 C113 177.9(3) . . . . ?
Ni2 P8 C101 C102 -81.3(3) . . . . ?
Ni2 P8 C101 C106 89.9(3) . . . . ?
Ni2 P8 C107 C108 175.1(3) . . . . ?
Ni2 P8 C107 C112 -4.5(4) . . . . ?
Ni2 S3 C86 C87 16.3(3) . . . . ?
Ni2 S4 C88 C87 -17.0(3) . . . . ?
P1 C2 C3 C4 178.3(3) . . . . ?
P1 C2 C7 C6 -178.5(3) . . . . ?
P1 C8 C9 C10 173.3(3) . . . . ?
P1 C8 C13 C12 -173.6(3) . . . . ?
P1 C14 C15 P2 2.0(5) . . . . ?
P2 C16 C17 C18 176.7(3) . . . . ?
P2 C16 C21 C20 -176.4(4) . . . . ?
P2 C22 C23 C24 -176.4(3) . . . . ?
P2 C22 C27 C26 178.0(4) . . . . ?
P3 P4 N1 C55 -173.9(4) . . . . ?
P3 P4 C43 C44 -23.9(4) . . . . ?
P3 P4 C43 C48 148.5(2) . . . . ?
P3 P4 C49 C50 -46.7(4) . . . . ?
P3 P4 C49 C54 132.7(3) . . . . ?
P3 N1 C55 C56 -74.0(5) . . . . ?
P3 C31 C32 C33 -173.4(3) . . . . ?
P3 C31 C36 C35 174.0(3) . . . . ?
P3 C37 C38 C39 179.8(3) . . . . ?
P3 C37 C42 C41 179.5(3) . . . . ?
P4 P3 N1 C55 173.9(4) . . . . ?
P4 P3 C31 C32 17.0(4) . . . . ?
P4 P3 C31 C36 -155.3(2) . . . . ?
P4 P3 C37 C38 71.2(3) . . . . ?
P4 P3 C37 C42 -109.5(3) . . . . ?
P4 N1 C55 C56 98.1(4) . . . . ?
P4 C43 C44 C45 170.8(3) . . . . ?
P4 C43 C48 C47 -172.3(3) . . . . ?
P4 C49 C50 C51 178.4(3) . . . . ?
P4 C49 C54 C53 -179.3(3) . . . . ?
P5 C60 C61 C62 -179.1(3) . . . . ?
P5 C60 C65 C64 178.0(3) . . . . ?
P5 C66 C67 C68 176.7(4) . . . . ?
P5 C66 C71 C70 -176.9(3) . . . . ?
P5 C72 C73 P6 0.1(5) . . . . ?
P6 C74 C75 C76 174.1(3) . . . . ?
P6 C74 C79 C78 -173.7(3) . . . . ?
P6 C80 C81 C82 177.6(4) . . . . ?
P6 C80 C85 C84 -178.8(4) . . . . ?
P7 P8 N2 C113 -173.8(4) . . . . ?
P7 P8 C101 C102 -19.4(4) . . . . ?
P7 P8 C101 C106 151.8(3) . . . . ?
P7 P8 C107 C108 111.0(3) . . . . ?
P7 P8 C107 C112 -68.6(3) . . . . ?
P7 N2 C113 C114 -99.7(4) . . . . ?
P7 C89 C90 C91 -178.7(4) . . . . ?
P7 C89 C94 C93 179.1(4) . . . . ?
P7 C95 C96 C97 169.4(3) . . . . ?
P7 C95 C100 C99 -168.5(3) . . . . ?
P8 P7 N2 C113 173.8(4) . . . . ?
P8 P7 C89 C90 50.5(4) . . . . ?
P8 P7 C89 C94 -128.7(3) . . . . ?
P8 P7 C95 C96 -149.6(3) . . . . ?
P8 P7 C95 C100 19.5(4) . . . . ?
P8 N2 C113 C114 72.2(5) . . . . ?
P8 C101 C102 C103 171.8(3) . . . . ?
P8 C101 C106 C105 -171.8(3) . . . . ?
P8 C107 C108 C109 -177.9(3) . . . . ?
P8 C107 C112 C111 179.4(3) . . . . ?
S1 C28 C29 C30 59.8(4) . . . . ?
S3 C86 C87 C88 58.5(4) . . . . ?
N1 P3 C31 C32 -24.3(3) . . . . ?
N1 P3 C31 C36 163.4(3) . . . . ?
N1 P3 C37 C38 115.2(3) . . . . ?
N1 P3 C37 C42 -65.6(3) . . . . ?
N1 P4 C43 C44 18.1(4) . . . . ?
N1 P4 C43 C48 -169.5(3) . . . . ?
N1 P4 C49 C50 -90.5(3) . . . . ?
N1 P4 C49 C54 88.9(4) . . . . ?
N1 C55 C56 O2 145.4(4) . . . . ?
N1 C55 C56 O3 -36.7(5) . . . . ?
N2 P7 C89 C90 94.8(4) . . . . ?
N2 P7 C89 C94 -84.5(4) . . . . ?
N2 P7 C95 C96 168.2(3) . . . . ?
N2 P7 C95 C100 -22.7(4) . . . . ?
N2 P8 C101 C102 22.6(4) . . . . ?
N2 P8 C101 C106 -166.2(3) . . . . ?
N2 P8 C107 C108 66.9(3) . . . . ?
N2 P8 C107 C112 -112.7(3) . . . . ?
N2 C113 C114 O5 -144.2(4) . . . . ?
N2 C113 C114 O6 36.4(5) . . . . ?
C2 P1 C8 C9 59.8(4) . . . . ?
C2 P1 C8 C13 -126.8(4) . . . . ?
C2 P1 C14 C15 -131.2(3) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C7 C2 C3 C4 -1.3(6) . . . . ?
C8 P1 C2 C3 -94.3(3) . . . . ?
C8 P1 C2 C7 85.3(4) . . . . ?
C8 P1 C14 C15 120.6(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
C13 C8 C9 C10 -0.1(6) . . . . ?
C14 P1 C2 C3 158.4(3) . . . . ?
C14 P1 C2 C7 -22.1(4) . . . . ?
C14 P1 C8 C9 169.1(3) . . . . ?
C14 P1 C8 C13 -17.6(4) . . . . ?
C15 P2 C16 C17 15.4(4) . . . . ?
C15 P2 C16 C21 -170.8(3) . . . . ?
C15 P2 C22 C23 -5.5(4) . . . . ?
C15 P2 C22 C27 179.6(3) . . . . ?
C16 P2 C15 C14 -124.0(3) . . . . ?
C16 P2 C22 C23 -114.3(3) . . . . ?
C16 P2 C22 C27 70.7(4) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C17 C16 C21 C20 -2.5(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C21 C16 C17 C18 2.9(6) . . . . ?
C22 P2 C15 C14 125.7(3) . . . . ?
C22 P2 C16 C17 123.7(3) . . . . ?
C22 P2 C16 C21 -62.6(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C22 C27 C26 2.9(6) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 1.0(7) . . . . ?
C25 C26 C27 C22 -2.8(7) . . . . ?
C27 C22 C23 C24 -1.4(6) . . . . ?
C28 C29 C30 S2 -60.0(4) . . . . ?
C31 P3 N1 P4 126.73(16) . . . . ?
C31 P3 N1 C55 -59.4(4) . . . . ?
C31 P3 C37 C38 -127.3(3) . . . . ?
C31 P3 C37 C42 52.0(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C31 C36 C35 1.6(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.3(6) . . . . ?
C34 C35 C36 C31 -1.2(6) . . . . ?
C36 C31 C32 C33 -1.2(5) . . . . ?
C37 P3 N1 P4 -118.30(18) . . . . ?
C37 P3 N1 C55 55.6(4) . . . . ?
C37 P3 C31 C32 -143.6(3) . . . . ?
C37 P3 C31 C36 44.0(3) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C38 C37 C42 C41 -1.2(5) . . . . ?
C38 C39 C40 C41 -0.9(7) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
C40 C41 C42 C37 0.8(6) . . . . ?
C42 C37 C38 C39 0.6(6) . . . . ?
C43 P4 N1 P3 -125.40(17) . . . . ?
C43 P4 N1 C55 60.7(4) . . . . ?
C43 P4 C49 C50 150.6(3) . . . . ?
C43 P4 C49 C54 -30.0(4) . . . . ?
C43 C44 C45 C46 1.7(6) . . . . ?
C44 C43 C48 C47 0.3(6) . . . . ?
C44 C45 C46 C47 -0.9(6) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C48 C43 C44 C45 -1.4(6) . . . . ?
C49 P4 N1 P3 118.94(18) . . . . ?
C49 P4 N1 C55 -54.9(4) . . . . ?
C49 P4 C43 C44 138.1(3) . . . . ?
C49 P4 C43 C48 -49.5(3) . . . . ?
C49 C50 C51 C52 1.1(7) . . . . ?
C50 C49 C54 C53 0.1(6) . . . . ?
C50 C51 C52 C53 -0.2(7) . . . . ?
C51 C52 C53 C54 -0.7(7) . . . . ?
C52 C53 C54 C49 0.8(7) . . . . ?
C54 C49 C50 C51 -1.0(6) . . . . ?
C56 O3 C57 C58 -133.6(7) . . . . ?
C57 O3 C56 O2 4.0(7) . . . . ?
C57 O3 C56 C55 -173.8(5) . . . . ?
C60 P5 C66 C67 59.1(4) . . . . ?
C60 P5 C66 C71 -125.9(3) . . . . ?
C60 P5 C72 C73 -126.2(3) . . . . ?
C60 C61 C62 C63 2.8(7) . . . . ?
C61 C60 C65 C64 1.4(6) . . . . ?
C61 C62 C63 C64 -1.9(7) . . . . ?
C62 C63 C64 C65 0.8(7) . . . . ?
C63 C64 C65 C60 -0.6(6) . . . . ?
C65 C60 C61 C62 -2.5(6) . . . . ?
C66 P5 C60 C61 -78.2(3) . . . . ?
C66 P5 C60 C65 105.4(3) . . . . ?
C66 P5 C72 C73 124.5(3) . . . . ?
C66 C67 C68 C69 0.5(7) . . . . ?
C67 C66 C71 C70 -1.8(6) . . . . ?
C67 C68 C69 C70 -2.4(7) . . . . ?
C68 C69 C70 C71 2.1(7) . . . . ?
C69 C70 C71 C66 0.0(7) . . . . ?
C71 C66 C67 C68 1.5(6) . . . . ?
C72 P5 C60 C61 173.5(3) . . . . ?
C72 P5 C60 C65 -2.9(4) . . . . ?
C72 P5 C66 C67 167.8(3) . . . . ?
C72 P5 C66 C71 -17.1(4) . . . . ?
C73 P6 C74 C75 12.3(4) . . . . ?
C73 P6 C74 C79 -174.3(3) . . . . ?
C73 P6 C80 C81 15.3(4) . . . . ?
C73 P6 C80 C85 -164.2(4) . . . . ?
C74 P6 C73 C72 -124.8(3) . . . . ?
C74 P6 C80 C81 -93.1(4) . . . . ?
C74 P6 C80 C85 87.4(4) . . . . ?
C74 C75 C76 C77 -0.9(7) . . . . ?
C75 C74 C79 C78 -0.2(6) . . . . ?
C75 C76 C77 C78 0.8(8) . . . . ?
C76 C77 C78 C79 -0.4(8) . . . . ?
C77 C78 C79 C74 0.1(7) . . . . ?
C79 C74 C75 C76 0.6(6) . . . . ?
C80 P6 C73 C72 126.6(3) . . . . ?
C80 P6 C74 C75 121.5(3) . . . . ?
C80 P6 C74 C79 -65.1(4) . . . . ?
C80 C81 C82 C83 1.5(7) . . . . ?
C81 C80 C85 C84 1.7(7) . . . . ?
C81 C82 C83 C84 1.1(8) . . . . ?
C82 C83 C84 C85 -2.3(8) . . . . ?
C83 C84 C85 C80 0.8(8) . . . . ?
C85 C80 C81 C82 -2.9(7) . . . . ?
C86 C87 C88 S4 -58.1(4) . . . . ?
C89 P7 N2 P8 -118.21(18) . . . . ?
C89 P7 N2 C113 55.6(4) . . . . ?
C89 P7 C95 C96 48.7(4) . . . . ?
C89 P7 C95 C100 -142.2(3) . . . . ?
C89 C90 C91 C92 -0.5(8) . . . . ?
C90 C89 C94 C93 -0.1(7) . . . . ?
C90 C91 C92 C93 0.1(8) . . . . ?
C91 C92 C93 C94 0.4(8) . . . . ?
C92 C93 C94 C89 -0.4(7) . . . . ?
C94 C89 C90 C91 0.5(7) . . . . ?
C95 P7 N2 P8 126.02(17) . . . . ?
C95 P7 N2 C113 -60.1(4) . . . . ?
C95 P7 C89 C90 -146.9(3) . . . . ?
C95 P7 C89 C94 33.9(4) . . . . ?
C95 C96 C97 C98 -0.6(7) . . . . ?
C96 C95 C100 C99 0.4(6) . . . . ?
C96 C97 C98 C99 0.5(7) . . . . ?
C97 C98 C99 C100 0.0(6) . . . . ?
C98 C99 C100 C95 -0.5(6) . . . . ?
C100 C95 C96 C97 0.1(6) . . . . ?
C101 P8 N2 P7 -127.14(17) . . . . ?
C101 P8 N2 C113 59.0(4) . . . . ?
C101 P8 C107 C108 -51.1(4) . . . . ?
C101 P8 C107 C112 129.3(3) . . . . ?
C101 C102 C103 C104 -0.4(6) . . . . ?
C102 C101 C106 C105 -0.4(6) . . . . ?
C102 C103 C104 C105 -0.6(7) . . . . ?
C103 C104 C105 C106 1.0(7) . . . . ?
C104 C105 C106 C101 -0.5(7) . . . . ?
C106 C101 C102 C103 0.9(6) . . . . ?
C107 P8 N2 P7 117.87(17) . . . . ?
C107 P8 N2 C113 -56.0(4) . . . . ?
C107 P8 C101 C102 141.6(3) . . . . ?
C107 P8 C101 C106 -47.2(3) . . . . ?
C107 C108 C109 C110 -1.4(6) . . . . ?
C108 C107 C112 C111 -0.2(6) . . . . ?
C108 C109 C110 C111 -0.4(6) . . . . ?
C109 C110 C111 C112 1.8(7) . . . . ?
C110 C111 C112 C107 -1.5(6) . . . . ?
C112 C107 C108 C109 1.7(6) . . . . ?
C114 O6 C115 C116 162.1(6) . . . . ?
C115 O6 C114 O5 0.1(7) . . . . ?
C115 O6 C114 C113 179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
