# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_NIPPCL
_database_code_depnum_ccdc_archive 'CCDC 1969669'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H33 Cl6 N Ni P2'
_chemical_formula_weight         740.92

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'

_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'

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

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

_cell_length_a                   10.6796(4)
_cell_length_b                   14.96490(10)
_cell_length_c                   20.9874(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3354.19(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    14192
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.47

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32034
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7324
_reflns_number_gt                7074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0287P)²+0.5803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64869(2) 0.61866(2) 0.65698(2) 0.01612(7) Uani 1 1 d . . . . .
Cl1 Cl 0.81790(5) 0.53761(4) 0.67292(3) 0.02418(12) Uani 1 1 d . . . . .
Cl2 Cl 0.57257(5) 0.54590(4) 0.57395(3) 0.02545(13) Uani 1 1 d . . . . .
P1 P 0.70090(5) 0.71255(4) 0.72812(3) 0.01833(12) Uani 1 1 d . . . . .
P2 P 0.50223(5) 0.71435(4) 0.66193(3) 0.01688(11) Uani 1 1 d . . . . .
C1 C 0.8440(2) 0.77264(15) 0.71138(12) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.8884(2) 0.77198(18) 0.64860(14) 0.0303(6) Uani 1 1 d . . . . .
C3 C 0.9929(3) 0.8220(2) 0.63205(19) 0.0454(8) Uani 1 1 d . . . . .
C4 C 1.0545(3) 0.8719(2) 0.6776(2) 0.0524(9) Uani 1 1 d . . . . .
C5 C 1.0136(3) 0.8713(2) 0.7401(2) 0.0500(9) Uani 1 1 d . . . . .
C6 C 0.9083(3) 0.8220(2) 0.75750(16) 0.0368(7) Uani 1 1 d . . . . .
C7 C 0.7128(2) 0.66943(17) 0.80885(11) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.8285(3) 0.6440(2) 0.83288(14) 0.0402(7) Uani 1 1 d . . . . .
C9 C 0.8356(4) 0.5999(3) 0.89175(16) 0.0547(9) Uani 1 1 d . . . . .
C10 C 0.7288(4) 0.5820(2) 0.92550(15) 0.0497(9) Uani 1 1 d . . . . .
C11 C 0.6133(4) 0.6063(2) 0.90193(15) 0.0474(8) Uani 1 1 d . . . . .
C12 C 0.6049(3) 0.6496(2) 0.84298(15) 0.0349(6) Uani 1 1 d . . . . .
C13 C 0.4713(2) 0.77816(16) 0.59031(11) 0.0236(5) Uani 1 1 d . . . . .
C14 C 0.5730(3) 0.8058(2) 0.55449(14) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.5555(4) 0.8588(2) 0.50101(15) 0.0476(8) Uani 1 1 d . . . . .
C16 C 0.4349(4) 0.8829(2) 0.48252(14) 0.0475(8) Uani 1 1 d . . . . .
C17 C 0.3336(3) 0.8543(2) 0.51703(15) 0.0418(7) Uani 1 1 d . . . . .
C18 C 0.3502(3) 0.80209(19) 0.57154(13) 0.0314(6) Uani 1 1 d . . . . .
C19 C 0.3525(2) 0.67272(15) 0.69020(11) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.3100(2) 0.68879(17) 0.75228(12) 0.0241(5) Uani 1 1 d . . . . .
C21 C 0.1976(2) 0.65253(18) 0.77284(13) 0.0303(5) Uani 1 1 d . . . . .
C22 C 0.1264(2) 0.60008(19) 0.73208(15) 0.0331(6) Uani 1 1 d . . . . .
C23 C 0.1686(2) 0.58246(19) 0.67083(14) 0.0318(6) Uani 1 1 d . . . . .
C24 C 0.2821(2) 0.61798(18) 0.64998(12) 0.0268(5) Uani 1 1 d . . . . .
N1 N 0.57217(17) 0.77940(13) 0.71830(9) 0.0184(4) Uani 1 1 d . . . . .
C25 C 0.5496(2) 0.87621(16) 0.73793(11) 0.0232(5) Uani 1 1 d . . . . .
C26 C 0.6310(3) 0.93843(18) 0.69794(15) 0.0324(6) Uani 1 1 d . . . . .
C27 C 0.4125(3) 0.90148(19) 0.72698(15) 0.0317(6) Uani 1 1 d . . . . .
C28 C 0.5820(3) 0.8843(2) 0.80855(13) 0.0351(6) Uani 1 1 d . . . . .
C29 C 0.7550(3) 0.3444(2) 0.59893(18) 0.0444(8) Uani 1 1 d . . . . .
Cl3 Cl 0.64677(9) 0.26745(6) 0.56786(5) 0.0563(2) Uani 1 1 d . . . . .
Cl4 Cl 0.90964(8) 0.31540(7) 0.57960(5) 0.0604(2) Uani 1 1 d . . . . .
C30 C 0.3362(3) 0.4074(3) 0.50735(19) 0.0503(9) Uani 1 1 d . . . . .
Cl5 Cl 0.32292(11) 0.47430(9) 0.43960(6) 0.0807(3) Uani 1 1 d . . . . .
Cl6 Cl 0.19381(10) 0.40473(8) 0.55044(5) 0.0669(3) Uani 1 1 d . . . . .
H2 H 0.847(3) 0.7365(18) 0.6189(13) 0.022(7) Uiso 1 1 d . . . . .
H3 H 1.019(4) 0.827(2) 0.5918(18) 0.048(10) Uiso 1 1 d . . . . .
H4 H 1.129(4) 0.906(3) 0.6626(19) 0.062(11) Uiso 1 1 d . . . . .
H5 H 1.051(3) 0.901(3) 0.7683(18) 0.055(11) Uiso 1 1 d . . . . .
H6 H 0.879(3) 0.822(2) 0.7992(15) 0.028(8) Uiso 1 1 d . . . . .
H8 H 0.904(3) 0.657(2) 0.8093(15) 0.041(9) Uiso 1 1 d . . . . .
H9 H 0.917(4) 0.584(3) 0.9035(19) 0.060(11) Uiso 1 1 d . . . . .
H10 H 0.741(3) 0.553(2) 0.9625(18) 0.056(10) Uiso 1 1 d . . . . .
H11 H 0.545(4) 0.594(2) 0.9251(18) 0.056(11) Uiso 1 1 d . . . . .
H12 H 0.537(3) 0.667(2) 0.8301(15) 0.034(8) Uiso 1 1 d . . . . .
H14 H 0.646(3) 0.795(2) 0.5659(14) 0.031(8) Uiso 1 1 d . . . . .
H15 H 0.621(3) 0.874(3) 0.4816(18) 0.055(11) Uiso 1 1 d . . . . .
H16 H 0.421(4) 0.916(2) 0.4482(18) 0.057(11) Uiso 1 1 d . . . . .
H17 H 0.256(3) 0.865(2) 0.5049(16) 0.045(9) Uiso 1 1 d . . . . .
H18 H 0.285(3) 0.786(2) 0.5933(14) 0.028(8) Uiso 1 1 d . . . . .
H20 H 0.358(3) 0.7218(19) 0.7809(13) 0.023(7) Uiso 1 1 d . . . . .
H21 H 0.173(3) 0.6646(19) 0.8130(14) 0.028(8) Uiso 1 1 d . . . . .
H22 H 0.046(3) 0.578(2) 0.7449(17) 0.048(9) Uiso 1 1 d . . . . .
H23 H 0.116(3) 0.546(2) 0.6400(15) 0.044(9) Uiso 1 1 d . . . . .
H24 H 0.309(3) 0.6044(19) 0.6101(14) 0.028(7) Uiso 1 1 d . . . . .
H26A H 0.608(3) 0.934(2) 0.6525(16) 0.036(8) Uiso 1 1 d . . . . .
H26B H 0.610(3) 1.000(2) 0.7085(14) 0.033(8) Uiso 1 1 d . . . . .
H26C H 0.720(3) 0.927(2) 0.7024(15) 0.041(9) Uiso 1 1 d . . . . .
H27A H 0.358(3) 0.866(2) 0.7490(16) 0.045(9) Uiso 1 1 d . . . . .
H27B H 0.399(3) 0.963(2) 0.7418(14) 0.031(8) Uiso 1 1 d . . . . .
H27C H 0.393(3) 0.901(2) 0.6816(17) 0.043(9) Uiso 1 1 d . . . . .
H28A H 0.673(3) 0.871(2) 0.8177(14) 0.039(8) Uiso 1 1 d . . . . .
H28B H 0.568(4) 0.941(3) 0.8229(18) 0.060(11) Uiso 1 1 d . . . . .
H28C H 0.531(3) 0.845(2) 0.8358(15) 0.035(8) Uiso 1 1 d . . . . .
H29A H 0.750(4) 0.342(3) 0.649(2) 0.082(14) Uiso 1 1 d . . . . .
H29B H 0.738(3) 0.401(2) 0.5833(17) 0.049(10) Uiso 1 1 d . . . . .
H3OA H 0.392(4) 0.426(3) 0.5305(18) 0.052(11) Uiso 1 1 d . . . . .
H30B H 0.350(4) 0.345(3) 0.494(2) 0.077(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1232(6) . ?
Ni1 P1 2.1246(6) . ?
Ni1 Cl1 2.2020(6) . ?
Ni1 Cl2 2.2098(6) . ?
P1 N1 1.7127(19) . ?
P1 C1 1.808(2) . ?
P1 C7 1.818(2) . ?
P1 P2 2.5363(8) . ?
P2 N1 1.7045(19) . ?
P2 C13 1.811(2) . ?
P2 C19 1.816(2) . ?
C1 C6 1.398(4) . ?
C1 C2 1.400(4) . ?
C2 C3 1.388(4) . ?
C2 H2 0.93(3) . ?
C3 C4 1.380(5) . ?
C3 H3 0.89(4) . ?
C4 C5 1.382(6) . ?
C4 H4 1.00(4) . ?
C5 C6 1.394(5) . ?
C5 H5 0.84(4) . ?
C6 H6 0.93(3) . ?
C7 C8 1.388(4) . ?
C7 C12 1.389(4) . ?
C8 C9 1.402(4) . ?
C8 H8 0.97(3) . ?
C9 C10 1.369(6) . ?
C9 H9 0.94(4) . ?
C10 C11 1.379(5) . ?
C10 H10 0.90(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.90(4) . ?
C12 H12 0.82(3) . ?
C13 C14 1.383(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.83(3) . ?
C15 C16 1.392(5) . ?
C15 H15 0.84(4) . ?
C16 C17 1.371(5) . ?
C16 H16 0.89(4) . ?
C17 C18 1.397(4) . ?
C17 H17 0.88(3) . ?
C18 H18 0.87(3) . ?
C19 C24 1.396(3) . ?
C19 C20 1.400(3) . ?
C20 C21 1.387(4) . ?
C20 H20 0.93(3) . ?
C21 C22 1.388(4) . ?
C21 H21 0.90(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.96(3) . ?
C23 C24 1.394(3) . ?
C23 H23 1.02(3) . ?
C24 H24 0.91(3) . ?
N1 C25 1.525(3) . ?
C25 C26 1.525(4) . ?
C25 C28 1.527(4) . ?
C25 C27 1.530(3) . ?
C26 H26A 0.99(3) . ?
C26 H26B 0.97(3) . ?
C26 H26C 0.97(3) . ?
C27 H27A 0.91(3) . ?
C27 H27B 0.99(3) . ?
C27 H27C 0.98(3) . ?
C28 H28A 1.02(3) . ?
C28 H28B 0.91(4) . ?
C28 H28C 0.99(3) . ?
C29 Cl4 1.755(4) . ?
C29 Cl3 1.757(4) . ?
C29 H29A 1.05(4) . ?
C29 H29B 0.93(4) . ?
C30 Cl5 1.745(4) . ?
C30 Cl6 1.770(4) . ?
C30 H3OA 0.82(4) . ?
C30 H30B 0.99(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 73.32(2) . . ?
P2 Ni1 Cl1 165.62(2) . . ?
P1 Ni1 Cl1 92.42(2) . . ?
P2 Ni1 Cl2 95.73(2) . . ?
P1 Ni1 Cl2 167.57(3) . . ?
Cl1 Ni1 Cl2 98.64(2) . . ?
N1 P1 C1 111.39(10) . . ?
N1 P1 C7 112.07(10) . . ?
C1 P1 C7 107.38(12) . . ?
N1 P1 Ni1 95.22(7) . . ?
C1 P1 Ni1 114.47(8) . . ?
C7 P1 Ni1 116.02(8) . . ?
N1 P1 P2 41.96(6) . . ?
C1 P1 P2 126.55(8) . . ?
C7 P1 P2 124.95(9) . . ?
Ni1 P1 P2 53.313(19) . . ?
N1 P2 C13 110.78(10) . . ?
N1 P2 C19 110.79(10) . . ?
C13 P2 C19 106.97(11) . . ?
N1 P2 Ni1 95.52(7) . . ?
C13 P2 Ni1 116.70(8) . . ?
C19 P2 Ni1 115.68(8) . . ?
N1 P2 P1 42.20(6) . . ?
C13 P2 P1 127.78(8) . . ?
C19 P2 P1 123.64(8) . . ?
Ni1 P2 P1 53.365(19) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 P1 122.9(2) . . ?
C2 C1 P1 117.74(18) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 121.5(17) . . ?
C1 C2 H2 118.2(17) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 118(2) . . ?
C2 C3 H3 122(2) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 116(2) . . ?
C5 C4 H4 124(2) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 121(3) . . ?
C6 C5 H5 119(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.9(19) . . ?
C1 C6 H6 119.5(19) . . ?
C8 C7 C12 119.5(2) . . ?
C8 C7 P1 119.9(2) . . ?
C12 C7 P1 119.9(2) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.4(19) . . ?
C9 C8 H8 119.8(19) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 126(2) . . ?
C8 C9 H9 114(2) . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 115(2) . . ?
C11 C10 H10 124(2) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 119(2) . . ?
C12 C11 H11 122(2) . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 120(2) . . ?
C11 C12 H12 120(2) . . ?
C14 C13 C18 119.7(2) . . ?
C14 C13 P2 117.75(19) . . ?
C18 C13 P2 122.5(2) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 121(2) . . ?
C15 C14 H14 118(2) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 116(3) . . ?
C16 C15 H15 124(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 118(3) . . ?
C15 C16 H16 121(3) . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 122(2) . . ?
C18 C17 H17 117(2) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 119(2) . . ?
C13 C18 H18 121.5(19) . . ?
C24 C19 C20 119.2(2) . . ?
C24 C19 P2 118.56(18) . . ?
C20 C19 P2 122.05(18) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 118.7(17) . . ?
C19 C20 H20 121.1(17) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 117.6(19) . . ?
C22 C21 H21 122.1(19) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 121(2) . . ?
C23 C22 H22 119(2) . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.9(18) . . ?
C24 C23 H23 119.0(18) . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 118.9(19) . . ?
C19 C24 H24 121.0(19) . . ?
C25 N1 P2 131.36(15) . . ?
C25 N1 P1 130.46(15) . . ?
P2 N1 P1 95.84(10) . . ?
N1 C25 C26 109.96(19) . . ?
N1 C25 C28 107.6(2) . . ?
C26 C25 C28 110.9(2) . . ?
N1 C25 C27 110.19(19) . . ?
C26 C25 C27 108.2(2) . . ?
C28 C25 C27 110.1(2) . . ?
C25 C26 H26A 110.4(18) . . ?
C25 C26 H26B 108.6(18) . . ?
H26A C26 H26B 103(2) . . ?
C25 C26 H26C 113.2(19) . . ?
H26A C26 H26C 109(3) . . ?
H26B C26 H26C 112(3) . . ?
C25 C27 H27A 113(2) . . ?
C25 C27 H27B 108.9(17) . . ?
H27A C27 H27B 107(3) . . ?
C25 C27 H27C 110.7(19) . . ?
H27A C27 H27C 111(3) . . ?
H27B C27 H27C 106(3) . . ?
C25 C28 H28A 112.6(18) . . ?
C25 C28 H28B 111(2) . . ?
H28A C28 H28B 106(3) . . ?
C25 C28 H28C 112.9(19) . . ?
H28A C28 H28C 108(3) . . ?
H28B C28 H28C 106(3) . . ?
Cl4 C29 Cl3 111.76(18) . . ?
Cl4 C29 H29A 105(2) . . ?
Cl3 C29 H29A 109(2) . . ?
Cl4 C29 H29B 109(2) . . ?
Cl3 C29 H29B 110(2) . . ?
H29A C29 H29B 112(3) . . ?
Cl5 C30 Cl6 111.1(2) . . ?
Cl5 C30 H3OA 111(3) . . ?
Cl6 C30 H3OA 109(3) . . ?
Cl5 C30 H30B 109(3) . . ?
Cl6 C30 H30B 104(3) . . ?
H3OA C30 H30B 112(4) . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NIPPBR
_database_code_depnum_ccdc_archive 'CCDC 1969670'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 Br2 N Ni P2'
_chemical_formula_weight         659.99

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        P2(1)cn
_space_group_name_Hall           ?

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

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

_cell_length_a                   9.8001(2)
_cell_length_b                   13.6022(3)
_cell_length_c                   20.5470(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2738.98(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    23145
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25149
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.995
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5972
_reflns_number_gt                5591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0112P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5972
_refine_ls_number_parameters     420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.60243(5) 0.31049(3) 0.84538(2) 0.01518(10) Uani 1 1 d . . . . .
Br1 Br 0.74802(4) 0.28315(2) 0.93384(2) 0.02429(9) Uani 1 1 d . . . . .
Br2 Br 0.74456(4) 0.41445(2) 0.78508(2) 0.02720(9) Uani 1 1 d . . . . .
P1 P 0.43089(9) 0.23579(6) 0.88605(4) 0.01598(18) Uani 1 1 d . . . . .
C1 C 0.3533(4) 0.3028(3) 0.95290(17) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.3857(4) 0.4020(3) 0.95917(18) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.3235(5) 0.4598(4) 1.0062(2) 0.0391(11) Uani 1 1 d . . . . .
C4 C 0.2311(6) 0.4183(4) 1.0484(2) 0.0482(13) Uani 1 1 d . . . . .
C5 C 0.2020(5) 0.3185(4) 1.0445(2) 0.0460(13) Uani 1 1 d . . . . .
C6 C 0.2610(5) 0.2611(3) 0.99676(17) 0.0323(9) Uani 1 1 d . . . . .
C7 C 0.4428(4) 0.1095(3) 0.91319(16) 0.0197(7) Uani 1 1 d . . . . .
C8 C 0.4853(4) 0.0906(3) 0.9769(2) 0.0306(9) Uani 1 1 d . . . . .
C9 C 0.4952(6) -0.0055(4) 0.9992(3) 0.0409(10) Uani 1 1 d . . . . .
C10 C 0.4632(5) -0.0824(3) 0.9585(2) 0.0406(11) Uani 1 1 d . . . . .
C11 C 0.4267(5) -0.0652(3) 0.8953(2) 0.0354(10) Uani 1 1 d . . . . .
C12 C 0.4185(4) 0.0304(3) 0.87174(18) 0.0254(8) Uani 1 1 d . . . . .
P2 P 0.45074(9) 0.30561(6) 0.77175(4) 0.01552(18) Uani 1 1 d . . . . .
C13 C 0.3814(4) 0.4201(2) 0.74122(17) 0.0197(8) Uani 1 1 d . . . . .
C14 C 0.3736(4) 0.4998(3) 0.78361(19) 0.0260(9) Uani 1 1 d . . . . .
C15 C 0.3129(4) 0.5863(3) 0.7634(2) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.2636(5) 0.5942(3) 0.7010(2) 0.0388(11) Uani 1 1 d . . . . .
C17 C 0.2742(4) 0.5180(3) 0.6580(2) 0.0358(11) Uani 1 1 d . . . . .
C18 C 0.3326(4) 0.4293(3) 0.67797(19) 0.0259(8) Uani 1 1 d . . . . .
C19 C 0.5016(4) 0.2358(3) 0.70104(16) 0.0190(8) Uani 1 1 d . . . . .
C20 C 0.4673(4) 0.1370(3) 0.69326(16) 0.0202(8) Uani 1 1 d . . . . .
C21 C 0.5150(4) 0.0850(3) 0.64002(18) 0.0275(9) Uani 1 1 d . . . . .
C22 C 0.5990(5) 0.1315(3) 0.59491(17) 0.0295(9) Uani 1 1 d . . . . .
C23 C 0.6347(4) 0.2284(3) 0.60252(18) 0.0292(9) Uani 1 1 d . . . . .
C24 C 0.5875(4) 0.2813(3) 0.65537(16) 0.0242(8) Uani 1 1 d . . . . .
N1 N 0.3334(3) 0.2429(2) 0.81711(14) 0.0165(7) Uani 1 1 d . . . . .
C25 C 0.1791(4) 0.2348(3) 0.80884(19) 0.0237(9) Uani 1 1 d . . . . .
C26 C 0.1116(5) 0.3294(3) 0.8317(2) 0.0327(9) Uani 1 1 d . . . . .
C27 C 0.1475(5) 0.2178(4) 0.7365(2) 0.0308(10) Uani 1 1 d . . . . .
C28 C 0.1263(4) 0.1480(4) 0.8479(2) 0.0307(10) Uani 1 1 d . . . . .
H2 H 0.451(4) 0.425(3) 0.9303(18) 0.028(11) Uiso 1 1 d . . . . .
H3 H 0.350(5) 0.530(3) 1.0131(19) 0.043(12) Uiso 1 1 d . . . . .
H4 H 0.191(5) 0.450(3) 1.079(2) 0.048(14) Uiso 1 1 d . . . . .
H5 H 0.141(5) 0.291(3) 1.068(2) 0.053(16) Uiso 1 1 d . . . . .
H6 H 0.240(4) 0.193(3) 0.9946(17) 0.027(10) Uiso 1 1 d . . . . .
H8 H 0.503(4) 0.142(3) 1.0035(17) 0.023(11) Uiso 1 1 d . . . . .
H9 H 0.514(5) -0.016(4) 1.043(2) 0.067(16) Uiso 1 1 d . . . . .
H10 H 0.464(4) -0.144(3) 0.973(2) 0.044(13) Uiso 1 1 d . . . . .
H11 H 0.419(5) -0.108(3) 0.869(2) 0.040(14) Uiso 1 1 d . . . . .
H12 H 0.400(4) 0.042(3) 0.826(2) 0.041(12) Uiso 1 1 d . . . . .
H14 H 0.408(4) 0.494(3) 0.8297(19) 0.033(11) Uiso 1 1 d . . . . .
H15 H 0.312(4) 0.637(3) 0.7924(17) 0.026(11) Uiso 1 1 d . . . . .
H16 H 0.236(5) 0.650(3) 0.6882(18) 0.040(12) Uiso 1 1 d . . . . .
H17 H 0.247(4) 0.522(3) 0.6156(17) 0.034(11) Uiso 1 1 d . . . . .
H18 H 0.348(4) 0.376(3) 0.6461(17) 0.025 Uiso 1 1 d . U . . .
H20 H 0.410(4) 0.106(3) 0.7255(17) 0.021 Uiso 1 1 d . U . . .
H21 H 0.491(4) 0.017(3) 0.6330(16) 0.016(9) Uiso 1 1 d . . . . .
H22 H 0.626(4) 0.100(3) 0.5619(16) 0.023(11) Uiso 1 1 d . . . . .
H23 H 0.689(4) 0.261(3) 0.5741(18) 0.029(11) Uiso 1 1 d . . . . .
H24 H 0.620(4) 0.352(3) 0.6596(15) 0.021 Uiso 1 1 d . U . . .
H26A H 0.138(4) 0.346(3) 0.8690(18) 0.024(11) Uiso 1 1 d . . . . .
H26B H 0.139(4) 0.383(3) 0.8056(19) 0.034(12) Uiso 1 1 d . . . . .
H26C H 0.008(5) 0.321(3) 0.828(2) 0.050(14) Uiso 1 1 d . . . . .
H27A H 0.176(4) 0.270(3) 0.7106(19) 0.027(11) Uiso 1 1 d . . . . .
H27B H 0.181(4) 0.152(4) 0.717(2) 0.050(14) Uiso 1 1 d . . . . .
H27C H 0.047(5) 0.222(3) 0.731(2) 0.043(13) Uiso 1 1 d . . . . .
H28A H 0.155(4) 0.151(3) 0.896(2) 0.034(11) Uiso 1 1 d . . . . .
H28B H 0.158(4) 0.088(3) 0.831(2) 0.034(12) Uiso 1 1 d . . . . .
H28C H 0.042(5) 0.151(3) 0.8472(19) 0.033(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1221(9) . ?
Ni1 P1 2.1347(10) . ?
Ni1 Br2 2.3398(5) . ?
Ni1 Br1 2.3404(5) . ?
P1 N1 1.711(3) . ?
P1 C7 1.809(3) . ?
P1 C1 1.815(3) . ?
P1 P2 2.5406(12) . ?
C1 C2 1.392(5) . ?
C1 C6 1.397(5) . ?
C2 C3 1.386(6) . ?
C2 H2 0.93(4) . ?
C3 C4 1.376(7) . ?
C3 H3 1.00(4) . ?
C4 C5 1.389(7) . ?
C4 H4 0.85(4) . ?
C5 C6 1.381(6) . ?
C5 H5 0.86(5) . ?
C6 H6 0.95(4) . ?
C7 C12 1.393(5) . ?
C7 C8 1.398(5) . ?
C8 C9 1.388(7) . ?
C8 H8 0.91(4) . ?
C9 C10 1.374(7) . ?
C9 H9 0.92(5) . ?
C10 C11 1.368(6) . ?
C10 H10 0.89(5) . ?
C11 C12 1.390(5) . ?
C11 H11 0.79(4) . ?
C12 H12 0.98(4) . ?
P2 N1 1.709(3) . ?
P2 C19 1.806(3) . ?
P2 C13 1.811(3) . ?
C13 C18 1.390(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.382(5) . ?
C14 H14 1.01(4) . ?
C15 C16 1.376(6) . ?
C15 H15 0.91(4) . ?
C16 C17 1.365(6) . ?
C16 H16 0.84(4) . ?
C17 C18 1.397(5) . ?
C17 H17 0.91(4) . ?
C18 H18 0.99(4) . ?
C19 C20 1.394(5) . ?
C19 C24 1.404(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.97(4) . ?
C21 C22 1.391(6) . ?
C21 H21 0.97(4) . ?
C22 C23 1.373(6) . ?
C22 H22 0.84(3) . ?
C23 C24 1.382(5) . ?
C23 H23 0.90(4) . ?
C24 H24 1.01(4) . ?
N1 C25 1.525(4) . ?
C25 C28 1.519(5) . ?
C25 C26 1.521(6) . ?
C25 C27 1.537(6) . ?
C26 H26A 0.84(4) . ?
C26 H26B 0.95(4) . ?
C26 H26C 1.03(5) . ?
C27 H27A 0.93(4) . ?
C27 H27B 1.04(5) . ?
C27 H27C 0.99(5) . ?
C28 H28A 1.03(4) . ?
C28 H28B 0.94(4) . ?
C28 H28C 0.83(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 73.29(4) . . ?
P2 Ni1 Br2 93.35(3) . . ?
P1 Ni1 Br2 164.52(3) . . ?
P2 Ni1 Br1 167.35(3) . . ?
P1 Ni1 Br1 95.77(3) . . ?
Br2 Ni1 Br1 98.30(2) . . ?
N1 P1 C7 110.15(16) . . ?
N1 P1 C1 111.36(16) . . ?
C7 P1 C1 105.69(16) . . ?
N1 P1 Ni1 95.11(10) . . ?
C7 P1 Ni1 121.43(12) . . ?
C1 P1 Ni1 112.76(13) . . ?
N1 P1 P2 41.99(10) . . ?
C7 P1 P2 129.39(12) . . ?
C1 P1 P2 122.94(12) . . ?
Ni1 P1 P2 53.13(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 117.5(3) . . ?
C6 C1 P1 123.7(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 124(2) . . ?
C1 C2 H2 115(2) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 118(2) . . ?
C2 C3 H3 122(3) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 124(3) . . ?
C5 C4 H4 116(3) . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 117(3) . . ?
C4 C5 H5 122(3) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 119(2) . . ?
C1 C6 H6 121(2) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 P1 122.3(3) . . ?
C8 C7 P1 118.9(3) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 121(2) . . ?
C7 C8 H8 119(2) . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 121(3) . . ?
C8 C9 H9 119(3) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119(3) . . ?
C9 C10 H10 120(3) . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 123(3) . . ?
C12 C11 H11 116(3) . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120(2) . . ?
C7 C12 H12 120(2) . . ?
N1 P2 C19 111.20(16) . . ?
N1 P2 C13 111.45(15) . . ?
C19 P2 C13 106.08(16) . . ?
N1 P2 Ni1 95.65(10) . . ?
C19 P2 Ni1 113.38(12) . . ?
C13 P2 Ni1 118.88(12) . . ?
N1 P2 P1 42.07(10) . . ?
C19 P2 P1 124.62(12) . . ?
C13 P2 P1 127.79(12) . . ?
Ni1 P2 P1 53.59(3) . . ?
C18 C13 C14 119.7(3) . . ?
C18 C13 P2 122.1(3) . . ?
C14 C13 P2 118.3(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120(2) . . ?
C13 C14 H14 120(2) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 123(2) . . ?
C14 C15 H15 117(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 120(3) . . ?
C15 C16 H16 118(3) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 123(2) . . ?
C18 C17 H17 117(2) . . ?
C13 C18 C17 119.6(4) . . ?
C13 C18 H18 120(2) . . ?
C17 C18 H18 120(2) . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 P2 122.2(3) . . ?
C24 C19 P2 118.1(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 121(2) . . ?
C19 C20 H20 119(2) . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 122(2) . . ?
C22 C21 H21 119(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119(3) . . ?
C21 C22 H22 120(3) . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 123(2) . . ?
C24 C23 H23 117(2) . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 H24 117(2) . . ?
C19 C24 H24 123.3(19) . . ?
C25 N1 P2 130.0(3) . . ?
C25 N1 P1 129.9(3) . . ?
P2 N1 P1 95.95(15) . . ?
C28 C25 C26 110.2(4) . . ?
C28 C25 N1 109.6(3) . . ?
C26 C25 N1 109.7(3) . . ?
C28 C25 C27 109.0(4) . . ?
C26 C25 C27 109.8(3) . . ?
N1 C25 C27 108.6(3) . . ?
C25 C26 H26A 112(3) . . ?
C25 C26 H26B 111(2) . . ?
H26A C26 H26B 103(3) . . ?
C25 C26 H26C 108(3) . . ?
H26A C26 H26C 114(4) . . ?
H26B C26 H26C 109(4) . . ?
C25 C27 H27A 112(2) . . ?
C25 C27 H27B 116(2) . . ?
H27A C27 H27B 110(4) . . ?
C25 C27 H27C 107(3) . . ?
H27A C27 H27C 101(4) . . ?
H27B C27 H27C 109(4) . . ?
C25 C28 H28A 113(2) . . ?
C25 C28 H28B 111(3) . . ?
H28A C28 H28B 107(3) . . ?
C25 C28 H28C 107(3) . . ?
H28A C28 H28C 107(4) . . ?
H28B C28 H28C 111(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 Br2 0.97(4) 3.08(4) 3.759(4) 129(3) 2_446
C24 H24 Br2 1.01(4) 2.98(3) 3.571(4) 118(2) .
C26 H26C Br2 1.03(5) 3.01(5) 3.898(5) 145(3) 1_455

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_NIPPI
_database_code_depnum_ccdc_archive 'CCDC 1969671'
loop_
_audit_author_name
_audit_author_address
'Catherine Raptopoulou'
;NCSR Demokritos
Greece
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 I2 N Ni P2'
_chemical_formula_weight         753.97

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.4142(3)
_cell_length_b                   10.0508(2)
_cell_length_c                   18.3727(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7270(10)
_cell_angle_gamma                90
_cell_volume                     2843.17(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    47681
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.984
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49930
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6206
_reflns_number_gt                5996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0181P)²+1.6406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6206
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0156
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25064(2) 0.08087(2) 0.24036(2) 0.01645(4) Uani 1 1 d . . . . .
I1 I 0.25892(2) 0.31626(2) 0.28697(2) 0.02616(4) Uani 1 1 d . . . . .
I2 I 0.26020(2) -0.03858(2) 0.36064(2) 0.03217(4) Uani 1 1 d . . . . .
P1 P 0.24413(2) 0.14112(4) 0.12890(2) 0.01664(7) Uani 1 1 d . . . . .
C1 C 0.34100(10) 0.21516(15) 0.09383(9) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.41774(10) 0.20868(16) 0.13764(10) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.49502(12) 0.25863(19) 0.11242(11) 0.0319(4) Uani 1 1 d . . . . .
C4 C 0.49589(13) 0.31635(19) 0.04433(12) 0.0377(5) Uani 1 1 d . . . . .
C5 C 0.42016(14) 0.3255(2) 0.00103(11) 0.0371(4) Uani 1 1 d . . . . .
C6 C 0.34262(12) 0.27497(19) 0.02523(10) 0.0298(4) Uani 1 1 d . . . . .
C7 C 0.15399(10) 0.24816(15) 0.10193(8) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.16519(12) 0.38270(18) 0.08745(11) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.09345(14) 0.46548(19) 0.07794(14) 0.0417(5) Uani 1 1 d . . . . .
C10 C 0.01058(13) 0.4160(2) 0.08326(11) 0.0346(4) Uani 1 1 d . . . . .
C11 C -0.00106(12) 0.2834(2) 0.09859(11) 0.0349(4) Uani 1 1 d . . . . .
C12 C 0.07007(12) 0.20043(18) 0.10794(11) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.22723(9) -0.01691(13) 0.09550(7) 0.0191(3) Uani 1 1 d . . . . .
P2 P 0.23721(2) -0.09739(4) 0.17745(2) 0.01689(8) Uani 1 1 d . . . . .
C13 C 0.33049(10) -0.20757(16) 0.17853(9) 0.0207(3) Uani 1 1 d . . . . .
C14 C 0.41207(11) -0.14888(19) 0.18741(11) 0.0304(4) Uani 1 1 d . . . . .
C15 C 0.48681(12) -0.2247(2) 0.18434(11) 0.0361(4) Uani 1 1 d . . . . .
C16 C 0.48094(12) -0.3607(2) 0.17440(10) 0.0338(4) Uani 1 1 d . . . . .
C17 C 0.40087(13) -0.4205(2) 0.16700(12) 0.0369(4) Uani 1 1 d . . . . .
C18 C 0.32543(12) -0.34472(18) 0.16848(11) 0.0299(4) Uani 1 1 d . . . . .
C19 C 0.14243(10) -0.20013(16) 0.19036(9) 0.0214(3) Uani 1 1 d . . . . .
C20 C 0.06301(11) -0.17246(17) 0.15324(11) 0.0283(4) Uani 1 1 d . . . . .
C21 C -0.01047(11) -0.2475(2) 0.16634(12) 0.0353(4) Uani 1 1 d . . . . .
C22 C -0.00519(12) -0.3513(2) 0.21517(12) 0.0388(4) Uani 1 1 d . . . . .
C23 C 0.07286(13) -0.3800(2) 0.25243(11) 0.0365(4) Uani 1 1 d . . . . .
C24 C 0.14625(12) -0.30332(18) 0.24123(10) 0.0283(4) Uani 1 1 d . . . . .
C25 C 0.23081(12) -0.06999(17) 0.01857(9) 0.0257(3) Uani 1 1 d . . . . .
C26 C 0.32457(14) -0.0707(3) -0.00540(12) 0.0409(5) Uani 1 1 d . . . . .
C27 C 0.19626(15) -0.2124(2) 0.01631(11) 0.0358(4) Uani 1 1 d . . . . .
C28 C 0.17284(14) 0.0162(2) -0.03172(10) 0.0337(4) Uani 1 1 d . . . . .
H2 H 0.4167(12) 0.1780(19) 0.1848(11) 0.022(5) Uiso 1 1 d . . . . .
H3 H 0.5464(15) 0.253(2) 0.1429(12) 0.036(6) Uiso 1 1 d . . . . .
H4 H 0.5475(16) 0.348(2) 0.0276(13) 0.048(7) Uiso 1 1 d . . . . .
H5 H 0.4180(14) 0.367(2) -0.0444(13) 0.038(6) Uiso 1 1 d . . . . .
H6 H 0.2908(14) 0.280(2) -0.0050(11) 0.029(5) Uiso 1 1 d . . . . .
H8 H 0.2214(15) 0.418(2) 0.0837(13) 0.039(6) Uiso 1 1 d . . . . .
H9 H 0.1022(17) 0.558(3) 0.0682(15) 0.058(8) Uiso 1 1 d . . . . .
H10 H -0.0355(15) 0.475(2) 0.0781(13) 0.040(6) Uiso 1 1 d . . . . .
H11 H -0.0566(16) 0.247(2) 0.1027(13) 0.045(6) Uiso 1 1 d . . . . .
H12 H 0.0612(15) 0.112(2) 0.1185(12) 0.041(6) Uiso 1 1 d . . . . .
H14 H 0.4158(14) -0.056(2) 0.1950(13) 0.039(6) Uiso 1 1 d . . . . .
H15 H 0.5414(17) -0.184(3) 0.1895(14) 0.052(7) Uiso 1 1 d . . . . .
H16 H 0.5320(16) -0.414(2) 0.1731(13) 0.048(7) Uiso 1 1 d . . . . .
H17 H 0.3966(16) -0.510(3) 0.1578(14) 0.049(7) Uiso 1 1 d . . . . .
H18 H 0.2738(16) -0.385(2) 0.1660(13) 0.044(6) Uiso 1 1 d . . . . .
H20 H 0.0597(14) -0.106(2) 0.1177(12) 0.034(6) Uiso 1 1 d . . . . .
H21 H -0.0668(15) -0.225(2) 0.1394(13) 0.042(6) Uiso 1 1 d . . . . .
H22 H -0.0544(15) -0.407(2) 0.2231(13) 0.044(6) Uiso 1 1 d . . . . .
H23 H 0.0777(14) -0.454(2) 0.2855(13) 0.039(6) Uiso 1 1 d . . . . .
H24 H 0.1984(14) -0.318(2) 0.2691(11) 0.030(5) Uiso 1 1 d . . . . .
H26A H 0.3260(16) -0.110(3) -0.0491(15) 0.051(7) Uiso 1 1 d . . . . .
H26B H 0.3634(17) -0.118(3) 0.0270(14) 0.052(7) Uiso 1 1 d . . . . .
H26C H 0.3483(17) 0.015(3) -0.0072(14) 0.051(7) Uiso 1 1 d . . . . .
H27A H 0.2309(17) -0.267(3) 0.0496(15) 0.055(7) Uiso 1 1 d . . . . .
H27B H 0.2006(16) -0.242(3) -0.0305(14) 0.049(7) Uiso 1 1 d . . . . .
H27C H 0.1337(16) -0.216(2) 0.0285(12) 0.038(6) Uiso 1 1 d . . . . .
H28A H 0.1771(14) -0.017(2) -0.0821(13) 0.036(6) Uiso 1 1 d . . . . .
H28B H 0.1108(16) 0.011(2) -0.0164(13) 0.044(6) Uiso 1 1 d . . . . .
H28C H 0.1926(14) 0.102(2) -0.0324(12) 0.034(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1333(4) . ?
Ni1 P2 2.1368(4) . ?
Ni1 I2 2.5132(2) . ?
Ni1 I1 2.5173(2) . ?
P1 N1 1.7181(13) . ?
P1 C7 1.8078(15) . ?
P1 C1 1.8138(16) . ?
P1 P2 2.5618(5) . ?
C1 C6 1.398(2) . ?
C1 C2 1.400(2) . ?
C2 C3 1.392(2) . ?
C2 H2 0.92(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.95(2) . ?
C4 C5 1.384(3) . ?
C4 H4 0.92(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.93(2) . ?
C6 H6 0.95(2) . ?
C7 C12 1.389(2) . ?
C7 C8 1.390(2) . ?
C8 C9 1.388(3) . ?
C8 H8 0.94(2) . ?
C9 C10 1.379(3) . ?
C9 H9 0.96(3) . ?
C10 C11 1.375(3) . ?
C10 H10 0.92(2) . ?
C11 C12 1.382(3) . ?
C11 H11 0.94(2) . ?
C12 H12 0.92(2) . ?
N1 C25 1.5144(19) . ?
N1 P2 1.7096(13) . ?
P2 C19 1.8139(16) . ?
P2 C13 1.8142(16) . ?
C13 C14 1.392(2) . ?
C13 C18 1.393(2) . ?
C14 C15 1.385(3) . ?
C14 H14 0.94(2) . ?
C15 C16 1.381(3) . ?
C15 H15 0.94(3) . ?
C16 C17 1.374(3) . ?
C16 H16 0.96(2) . ?
C17 C18 1.392(3) . ?
C17 H17 0.92(3) . ?
C18 H18 0.89(2) . ?
C19 C24 1.395(2) . ?
C19 C20 1.401(2) . ?
C20 C21 1.391(3) . ?
C20 H20 0.93(2) . ?
C21 C22 1.376(3) . ?
C21 H21 1.00(2) . ?
C22 C23 1.386(3) . ?
C22 H22 0.96(2) . ?
C23 C24 1.392(2) . ?
C23 H23 0.96(2) . ?
C24 H24 0.94(2) . ?
C25 C28 1.524(3) . ?
C25 C27 1.527(3) . ?
C25 C26 1.531(3) . ?
C26 H26A 0.89(3) . ?
C26 H26B 0.95(3) . ?
C26 H26C 0.93(3) . ?
C27 H27A 0.97(3) . ?
C27 H27B 0.92(3) . ?
C27 H27C 1.00(2) . ?
C28 H28A 0.99(2) . ?
C28 H28B 1.01(2) . ?
C28 H28C 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P2 73.731(16) . . ?
P1 Ni1 I2 167.918(14) . . ?
P2 Ni1 I2 94.313(13) . . ?
P1 Ni1 I1 93.389(13) . . ?
P2 Ni1 I1 166.932(14) . . ?
I2 Ni1 I1 98.621(7) . . ?
N1 P1 C7 110.53(7) . . ?
N1 P1 C1 111.46(7) . . ?
C7 P1 C1 107.06(7) . . ?
N1 P1 Ni1 94.58(5) . . ?
C7 P1 Ni1 115.62(5) . . ?
C1 P1 Ni1 117.10(5) . . ?
N1 P1 P2 41.51(4) . . ?
C7 P1 P2 127.45(5) . . ?
C1 P1 P2 123.80(5) . . ?
Ni1 P1 P2 53.198(13) . . ?
C6 C1 C2 119.17(15) . . ?
C6 C1 P1 123.17(13) . . ?
C2 C1 P1 117.64(12) . . ?
C3 C2 C1 120.31(16) . . ?
C3 C2 H2 119.2(12) . . ?
C1 C2 H2 120.3(12) . . ?
C4 C3 C2 119.92(18) . . ?
C4 C3 H3 121.1(13) . . ?
C2 C3 H3 119.0(14) . . ?
C3 C4 C5 120.32(17) . . ?
C3 C4 H4 119.5(16) . . ?
C5 C4 H4 120.1(16) . . ?
C4 C5 C6 120.41(18) . . ?
C4 C5 H5 122.6(14) . . ?
C6 C5 H5 117.0(14) . . ?
C5 C6 C1 119.85(18) . . ?
C5 C6 H6 120.2(13) . . ?
C1 C6 H6 119.9(13) . . ?
C12 C7 C8 118.40(15) . . ?
C12 C7 P1 118.64(12) . . ?
C8 C7 P1 122.03(13) . . ?
C9 C8 C7 120.10(17) . . ?
C9 C8 H8 119.4(14) . . ?
C7 C8 H8 120.5(14) . . ?
C10 C9 C8 120.67(18) . . ?
C10 C9 H9 120.2(16) . . ?
C8 C9 H9 119.2(16) . . ?
C11 C10 C9 119.63(17) . . ?
C11 C10 H10 122.1(14) . . ?
C9 C10 H10 118.2(14) . . ?
C10 C11 C12 119.99(18) . . ?
C10 C11 H11 121.5(15) . . ?
C12 C11 H11 118.5(15) . . ?
C11 C12 C7 121.20(17) . . ?
C11 C12 H12 118.9(14) . . ?
C7 C12 H12 119.9(14) . . ?
C25 N1 P2 130.51(11) . . ?
C25 N1 P1 130.34(11) . . ?
P2 N1 P1 96.73(7) . . ?
N1 P2 C19 110.20(7) . . ?
N1 P2 C13 109.67(7) . . ?
C19 P2 C13 107.09(7) . . ?
N1 P2 Ni1 94.70(5) . . ?
C19 P2 Ni1 117.68(5) . . ?
C13 P2 Ni1 116.72(5) . . ?
N1 P2 P1 41.76(4) . . ?
C19 P2 P1 128.71(5) . . ?
C13 P2 P1 121.93(5) . . ?
Ni1 P2 P1 53.070(13) . . ?
C14 C13 C18 118.67(15) . . ?
C14 C13 P2 116.99(13) . . ?
C18 C13 P2 124.29(13) . . ?
C15 C14 C13 120.72(18) . . ?
C15 C14 H14 120.3(14) . . ?
C13 C14 H14 119.0(14) . . ?
C16 C15 C14 120.04(18) . . ?
C16 C15 H15 119.7(16) . . ?
C14 C15 H15 120.2(16) . . ?
C17 C16 C15 119.94(17) . . ?
C17 C16 H16 119.2(15) . . ?
C15 C16 H16 120.8(15) . . ?
C16 C17 C18 120.39(18) . . ?
C16 C17 H17 120.3(15) . . ?
C18 C17 H17 119.2(16) . . ?
C17 C18 C13 120.20(17) . . ?
C17 C18 H18 119.9(16) . . ?
C13 C18 H18 119.8(16) . . ?
C24 C19 C20 118.80(15) . . ?
C24 C19 P2 120.14(13) . . ?
C20 C19 P2 120.93(13) . . ?
C21 C20 C19 120.54(18) . . ?
C21 C20 H20 119.4(13) . . ?
C19 C20 H20 120.0(13) . . ?
C22 C21 C20 120.03(18) . . ?
C22 C21 H21 121.0(13) . . ?
C20 C21 H21 119.0(13) . . ?
C21 C22 C23 120.20(17) . . ?
C21 C22 H22 121.2(15) . . ?
C23 C22 H22 118.6(15) . . ?
C22 C23 C24 120.26(19) . . ?
C22 C23 H23 120.8(14) . . ?
C24 C23 H23 118.9(14) . . ?
C23 C24 C19 120.12(17) . . ?
C23 C24 H24 120.8(13) . . ?
C19 C24 H24 119.0(13) . . ?
N1 C25 C28 108.62(14) . . ?
N1 C25 C27 109.11(14) . . ?
C28 C25 C27 108.80(16) . . ?
N1 C25 C26 110.31(14) . . ?
C28 C25 C26 111.26(17) . . ?
C27 C25 C26 108.70(16) . . ?
C25 C26 H26A 108.9(16) . . ?
C25 C26 H26B 113.4(16) . . ?
H26A C26 H26B 108(2) . . ?
C25 C26 H26C 112.5(16) . . ?
H26A C26 H26C 110(2) . . ?
H26B C26 H26C 104(2) . . ?
C25 C27 H27A 109.7(16) . . ?
C25 C27 H27B 106.9(16) . . ?
H27A C27 H27B 110(2) . . ?
C25 C27 H27C 111.5(13) . . ?
H27A C27 H27C 110(2) . . ?
H27B C27 H27C 108(2) . . ?
C25 C28 H28A 108.3(13) . . ?
C25 C28 H28B 109.9(14) . . ?
H28A C28 H28B 110.6(18) . . ?
C25 C28 H28C 110.9(14) . . ?
H28A C28 H28C 105.4(18) . . ?
H28B C28 H28C 111.6(19) . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

