# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hdf-ii-04
_database_code_depnum_ccdc_archive 'CCDC 1984730'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Cl2 N Ni P2'
_chemical_formula_sum            'C22 H27 Cl2 N Ni P2'
_chemical_formula_weight         496.99
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H27Cl2NNiP2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.7449(2)
_cell_length_b                   13.8069(4)
_cell_length_c                   16.9460(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.441(2)
_cell_angle_gamma                90
_cell_volume                     2269.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.5650
_cell_measurement_theta_min      3.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 18 5 0.0524
5 -11 -19 0.0533
-4 11 19 0.0884
-9 -14 6 0.0238
11 -9 8 0.0220
-10 12 -4 0.0477
-11 8 -8 0.0388

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9901 17.9780 5.0058 -0.3030 -0.3939 0.8933
4.9905 -10.9828 -18.9849 0.6285 0.7950 -0.0814
-3.9922 10.9829 18.9847 -0.5723 -0.8083 0.1260
-8.9824 -13.9852 5.9839 -0.0457 -0.0359 -0.9880
10.9839 -8.9904 7.9807 0.9165 -0.4175 0.0867
-9.9854 11.9861 -3.9838 -0.9557 0.2183 0.0488
-10.9837 7.9916 -7.9814 -0.8839 0.4242 -0.1257

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13749
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.966
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  85.00   1.00   15.00    --   17.42  77.00 120.00   94
  2  ω     -9.00  85.00   1.00   15.00    --   17.42  77.00 -30.00   94
  3  ω     -9.00  85.00   1.00   15.00    --   17.42  77.00  30.00   94
  4  ω    -44.00  50.00   1.00   15.00    --  -17.73  77.00-150.00   94
  5  ω    -50.00  44.00   1.00   15.00    --   17.42 -77.00  30.00   94
  6  ω    -34.00  29.00   1.00   15.00    --  -17.73  57.00 120.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0562998000
_diffrn_orient_matrix_UB_12      -0.0326413000
_diffrn_orient_matrix_UB_13      0.0005791000
_diffrn_orient_matrix_UB_21      -0.0132950000
_diffrn_orient_matrix_UB_22      -0.0066601000
_diffrn_orient_matrix_UB_23      -0.0415198000
_diffrn_orient_matrix_UB_31      0.0446997000
_diffrn_orient_matrix_UB_32      0.0391165000
_diffrn_orient_matrix_UB_33      -0.0065932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                5296
_reflns_number_total             5488
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 2296 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.032
_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)+(0.0242P)²+0.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          'Refined without restraint.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35618(3) 0.77833(3) 0.43267(2) 0.00967(8) Uani 1 1 d . . . . .
Cl1 Cl 0.27966(7) 0.85098(6) 0.32141(4) 0.01923(16) Uani 1 1 d . . . . .
Cl2 Cl 0.15301(6) 0.76373(6) 0.47638(4) 0.01704(16) Uani 1 1 d . . . . .
P1 P 0.55662(7) 0.78403(5) 0.39132(4) 0.00986(15) Uani 1 1 d . . . . .
P2 P 0.44508(7) 0.72055(5) 0.54320(4) 0.00894(14) Uani 1 1 d . . . . .
N1 N 0.6719(2) 0.73557(17) 0.46461(14) 0.0110(5) Uani 1 1 d . . . . .
C1 C 0.6252(3) 0.7050(2) 0.53560(17) 0.0109(5) Uani 1 1 d . . . . .
C2 C 0.7343(3) 0.6646(2) 0.58106(17) 0.0145(6) Uani 1 1 d . . . . .
H2 H 0.732321 0.638850 0.631664 0.017 Uiso 1 1 calc R . . . .
C3 C 0.8504(3) 0.6692(2) 0.53694(17) 0.0160(6) Uani 1 1 d . . . . .
H3 H 0.938496 0.646698 0.553331 0.019 Uiso 1 1 calc R . . . .
C4 C 0.8101(3) 0.7123(2) 0.46613(18) 0.0144(6) Uani 1 1 d . . . . .
H4 H 0.866189 0.724173 0.425718 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5914(3) 0.7082(2) 0.30652(17) 0.0147(6) Uani 1 1 d . . . . .
H5 H 0.691782 0.703523 0.306629 0.018 Uiso 1 1 calc R . . . .
C6 C 0.5371(4) 0.6055(2) 0.3184(2) 0.0258(7) Uani 1 1 d . . . . .
H6A H 0.577788 0.580089 0.367914 0.039 Uiso 1 1 calc GR . . . .
H6B H 0.560938 0.564696 0.275849 0.039 Uiso 1 1 calc GR . . . .
H6C H 0.438729 0.607324 0.318757 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.5362(3) 0.7497(3) 0.22639(17) 0.0207(7) Uani 1 1 d . . . . .
H7A H 0.437248 0.747795 0.221510 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.569954 0.711931 0.184782 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.566492 0.815533 0.222396 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.6170(3) 0.9061(2) 0.37203(16) 0.0140(6) Uani 1 1 d . . . . .
H8 H 0.562659 0.928794 0.323987 0.017 Uiso 1 1 calc R . . . .
C9 C 0.5844(3) 0.9742(2) 0.43914(18) 0.0208(6) Uani 1 1 d . . . . .
H9A H 0.487081 0.973281 0.444079 0.031 Uiso 1 1 calc GR . . . .
H9B H 0.612481 1.038814 0.427385 0.031 Uiso 1 1 calc GR . . . .
H9C H 0.633177 0.953076 0.487994 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.7684(3) 0.9120(2) 0.35558(18) 0.0206(7) Uani 1 1 d . . . . .
H10A H 0.826062 0.898305 0.403376 0.031 Uiso 1 1 calc GR . . . .
H10B H 0.788044 0.975925 0.337390 0.031 Uiso 1 1 calc GR . . . .
H10C H 0.786040 0.865543 0.315633 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.4294(3) 0.7968(2) 0.62960(16) 0.0113(5) Uani 1 1 d . . . . .
C12 C 0.3524(3) 0.8815(2) 0.62537(17) 0.0160(6) Uani 1 1 d . . . . .
H12 H 0.308301 0.901978 0.577173 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3416(3) 0.9357(2) 0.69388(17) 0.0197(7) Uani 1 1 d . . . . .
H13 H 0.288923 0.991960 0.691492 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4089(3) 0.9061(2) 0.76557(17) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.400288 0.942188 0.811197 0.021 Uiso 1 1 calc R . . . .
C15 C 0.4888(3) 0.8231(2) 0.76943(17) 0.0167(6) Uani 1 1 d . . . . .
H15 H 0.535772 0.804191 0.817279 0.020 Uiso 1 1 calc R . . . .
C16 C 0.4985(3) 0.7685(2) 0.70194(18) 0.0145(6) Uani 1 1 d . . . . .
H16 H 0.551585 0.712427 0.704644 0.017 Uiso 1 1 calc R . . . .
C17 C 0.3877(3) 0.6022(2) 0.57387(15) 0.0103(5) Uani 1 1 d . . . . .
C18 C 0.2758(3) 0.5966(2) 0.61962(16) 0.0143(6) Uani 1 1 d . . . . .
H18 H 0.230635 0.652705 0.633043 0.017 Uiso 1 1 calc R . . . .
C19 C 0.2323(3) 0.5071(2) 0.64494(16) 0.0164(6) Uani 1 1 d . . . . .
H19 H 0.157864 0.503539 0.675321 0.020 Uiso 1 1 calc R . . . .
C20 C 0.2986(3) 0.4236(2) 0.62544(17) 0.0174(6) Uani 1 1 d . . . . .
H20 H 0.269477 0.363870 0.643050 0.021 Uiso 1 1 calc R . . . .
C21 C 0.4094(3) 0.4287(2) 0.57928(16) 0.0156(6) Uani 1 1 d . . . . .
H21 H 0.453757 0.372262 0.565728 0.019 Uiso 1 1 calc R . . . .
C22 C 0.4534(3) 0.5176(2) 0.55358(16) 0.0128(5) Uani 1 1 d . . . . .
H22 H 0.527172 0.520778 0.522645 0.015 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
Ni1 Cl1 2.2023(8) . ?
Ni1 Cl2 2.1880(7) . ?
Ni1 P1 2.1382(7) . ?
Ni1 P2 2.1418(8) . ?
P1 N1 1.728(3) . ?
P1 C5 1.835(3) . ?
P1 C8 1.825(3) . ?
P2 C1 1.785(3) . ?
P2 C11 1.822(3) . ?
P2 C17 1.818(3) . ?
N1 C1 1.392(3) . ?
N1 C4 1.383(3) . ?
C1 C2 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.534(4) . ?
C5 C7 1.524(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.532(4) . ?
C8 C10 1.529(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.388(4) . ?
C11 C16 1.397(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 C22 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?

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
Cl2 Ni1 Cl1 95.05(3) . . ?
P1 Ni1 Cl1 87.04(3) . . ?
P1 Ni1 Cl2 176.74(3) . . ?
P1 Ni1 P2 89.65(3) . . ?
P2 Ni1 Cl1 173.90(3) . . ?
P2 Ni1 Cl2 88.49(3) . . ?
N1 P1 Ni1 107.57(8) . . ?
N1 P1 C5 100.73(13) . . ?
N1 P1 C8 106.70(13) . . ?
C5 P1 Ni1 118.56(10) . . ?
C8 P1 Ni1 114.39(10) . . ?
C8 P1 C5 107.43(13) . . ?
C1 P2 Ni1 107.50(10) . . ?
C1 P2 C11 106.60(13) . . ?
C1 P2 C17 104.11(12) . . ?
C11 P2 Ni1 115.45(10) . . ?
C17 P2 Ni1 118.34(9) . . ?
C17 P2 C11 103.76(12) . . ?
C1 N1 P1 119.67(19) . . ?
C4 N1 P1 132.0(2) . . ?
C4 N1 C1 108.2(2) . . ?
N1 C1 P2 115.5(2) . . ?
C2 C1 P2 136.4(2) . . ?
C2 C1 N1 108.0(2) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
N1 C4 H4 125.8 . . ?
C3 C4 N1 108.4(2) . . ?
C3 C4 H4 125.8 . . ?
P1 C5 H5 107.1 . . ?
C6 C5 P1 109.47(19) . . ?
C6 C5 H5 107.1 . . ?
C7 C5 P1 114.0(2) . . ?
C7 C5 H5 107.1 . . ?
C7 C5 C6 111.5(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 106.6 . . ?
C9 C8 P1 109.91(19) . . ?
C9 C8 H8 106.6 . . ?
C10 C8 P1 114.5(2) . . ?
C10 C8 H8 106.6 . . ?
C10 C8 C9 112.0(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 122.1(2) . . ?
C12 C11 C16 119.6(3) . . ?
C16 C11 P2 118.3(2) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P2 119.1(2) . . ?
C22 C17 P2 121.49(19) . . ?
C22 C17 C18 119.4(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?

_olex2_date_sample_data_collection 2018-08-14
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_mwj-2-018
_database_code_depnum_ccdc_archive 'CCDC 1984735'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H34 Cl N Ni P2'
_chemical_formula_sum            'C29 H34 Cl N Ni P2'
_chemical_formula_weight         552.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C29H34ClNNiP2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7452(6)
_cell_length_b                   10.5763(4)
_cell_length_c                   29.5471(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.599(3)
_cell_angle_gamma                90
_cell_volume                     5508.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11581
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      3.0030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 1 -15 0.0861
-12 -12 -11 0.0442
-13 11 -11 0.0533
3 1 40 0.0480
-3 3 -40 0.0644
9 10 26 0.0603

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
23.9857 0.9921 -14.9975 -0.1532 0.9598 -0.2057
-12.0043 -12.0001 -11.0088 -0.2662 -0.2989 0.9062
-13.3714 11.0061 -11.2993 0.9330 -0.2601 -0.0656
2.9895 1.0018 40.0067 -0.5248 -0.3778 -0.7497
-2.9840 2.9992 -40.0050 0.7286 0.3918 0.5757
9.0004 10.0015 26.0096 0.0174 0.0154 -1.0139

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79588
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.979
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  90.00   1.00   30.00    --   17.49 178.00 150.00   55
  2  ω    -52.00  36.00   1.00   30.00    --   17.49 -38.00   0.00   88
  3  ω     35.00  90.00   1.00   30.00    --   17.49 178.00  60.00   55
  4  ω     35.00  90.00   1.00   30.00    --   17.49 178.00-120.00   55
  5  ω    -50.00  34.00   1.00   30.00    --   17.49 -57.00-120.00   84
  6  ω    -20.00  56.00   1.00   30.00    --   17.49 -99.00-150.00   76
  7  ω    -20.00  56.00   1.00   30.00    --   17.49 -99.00 -90.00   76
  8  ω    -85.00 -18.00   1.00   30.00    --  -17.73 -57.00 120.00   67
  9  ω    -85.00   9.00   1.00   30.00    --  -17.73 -77.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167153000
_diffrn_orient_matrix_UB_12      0.0509676000
_diffrn_orient_matrix_UB_13      -0.0131457000
_diffrn_orient_matrix_UB_21      0.0323998000
_diffrn_orient_matrix_UB_22      0.0034592000
_diffrn_orient_matrix_UB_23      -0.0119509000
_diffrn_orient_matrix_UB_31      -0.0170216000
_diffrn_orient_matrix_UB_32      -0.0434593000
_diffrn_orient_matrix_UB_33      -0.0163797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10595
_reflns_number_total             14653
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         14653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.131
_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)+(0.0254P)²+6.7011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          'Refined without restraint.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C12A(H12A), C15A(H15A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A),
 C11A(H11A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C7A(H7AA,H7AB,H7AC), C13A(H13D,H13E,H13F),
 C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.80123(2) 0.49155(4) 0.10069(2) 0.01199(10) Uani 1 1 d . . . . .
Cl1 Cl 0.68878(4) 0.43181(8) 0.06804(3) 0.01900(18) Uani 1 1 d . . . . .
P1 P 0.85688(5) 0.32306(8) 0.07577(3) 0.01405(18) Uani 1 1 d . . . . .
P2 P 0.90853(5) 0.55938(7) 0.12943(3) 0.01209(17) Uani 1 1 d . . . . .
N1 N 0.95117(15) 0.3312(2) 0.09830(9) 0.0141(6) Uani 1 1 d . . . . .
C1 C 0.75825(18) 0.6311(3) 0.13107(11) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.73069(18) 0.6050(3) 0.17307(11) 0.0174(7) Uani 1 1 d . . . . .
C3 C 0.69999(19) 0.7022(3) 0.19687(12) 0.0215(8) Uani 1 1 d . . . . .
H3 H 0.682190 0.684500 0.224581 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6953(2) 0.8246(3) 0.18023(12) 0.0229(8) Uani 1 1 d . . . . .
H4 H 0.676699 0.889225 0.197158 0.027 Uiso 1 1 calc R . . . .
C5 C 0.71879(19) 0.8495(3) 0.13812(12) 0.0203(8) Uani 1 1 d . . . . .
H5 H 0.713357 0.930438 0.125834 0.024 Uiso 1 1 calc R . . . .
C6 C 0.75049(18) 0.7540(3) 0.11405(11) 0.0176(7) Uani 1 1 d . . . . .
H6 H 0.766863 0.772479 0.086000 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7346(2) 0.4732(3) 0.19174(12) 0.0218(8) Uani 1 1 d . . . . .
H7A H 0.706052 0.417473 0.170602 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.713734 0.471688 0.220299 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.786541 0.446034 0.196273 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.97773(18) 0.4395(3) 0.12190(11) 0.0149(7) Uani 1 1 d . . . . .
C9 C 1.05544(19) 0.4302(3) 0.13023(12) 0.0196(7) Uani 1 1 d . . . . .
H9 H 1.087731 0.489161 0.145669 0.023 Uiso 1 1 calc R . . . .
C10 C 1.0775(2) 0.3157(3) 0.11124(11) 0.0202(7) Uani 1 1 d . . . . .
H10 H 1.126787 0.285410 0.111883 0.024 Uiso 1 1 calc R . . . .
C11 C 1.01341(19) 0.2574(3) 0.09179(11) 0.0171(7) Uani 1 1 d . . . . .
H11 H 1.011735 0.180311 0.076557 0.021 Uiso 1 1 calc R . . . .
C12 C 0.8220(2) 0.1740(3) 0.09750(12) 0.0216(8) Uani 1 1 d . . . . .
H12 H 0.767291 0.171459 0.087986 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8319(2) 0.1762(3) 0.14917(13) 0.0315(9) Uani 1 1 d . . . . .
H13A H 0.884992 0.178288 0.160063 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.809413 0.101777 0.160492 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.807588 0.249958 0.159660 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.8553(2) 0.0536(3) 0.07903(15) 0.0359(10) Uani 1 1 d . . . . .
H14A H 0.849794 0.056574 0.046347 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.828834 -0.018723 0.088857 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.908096 0.047552 0.090305 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.86681(19) 0.2971(3) 0.01561(11) 0.0201(7) Uani 1 1 d . . . . .
H15 H 0.899894 0.223706 0.013404 0.024 Uiso 1 1 calc R . . . .
C16 C 0.7902(2) 0.2681(4) -0.01161(13) 0.0315(9) Uani 1 1 d . . . . .
H16A H 0.767629 0.196446 0.001525 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.797550 0.249604 -0.042609 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.757420 0.340050 -0.010828 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.9043(2) 0.4112(3) -0.00437(12) 0.0269(8) Uani 1 1 d . . . . .
H17A H 0.871744 0.483557 -0.003811 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.912722 0.393290 -0.035237 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.951937 0.428404 0.013401 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.92594(18) 0.5995(3) 0.18958(11) 0.0146(7) Uani 1 1 d . . . . .
C19 C 0.96086(19) 0.5138(3) 0.22082(11) 0.0208(8) Uani 1 1 d . . . . .
H19 H 0.975488 0.434861 0.211078 0.025 Uiso 1 1 calc R . . . .
C20 C 0.9740(2) 0.5460(4) 0.26681(12) 0.0279(9) Uani 1 1 d . . . . .
H20 H 0.997827 0.488778 0.287655 0.033 Uiso 1 1 calc R . . . .
C21 C 0.9520(2) 0.6617(4) 0.28133(12) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.961361 0.683122 0.311993 0.032 Uiso 1 1 calc R . . . .
C22 C 0.91598(19) 0.7466(3) 0.25073(12) 0.0240(8) Uani 1 1 d . . . . .
H22 H 0.900570 0.824645 0.260918 0.029 Uiso 1 1 calc R . . . .
C23 C 0.90267(18) 0.7165(3) 0.20504(12) 0.0177(7) Uani 1 1 d . . . . .
H23 H 0.878231 0.774090 0.184551 0.021 Uiso 1 1 calc R . . . .
C24 C 0.94426(18) 0.6943(3) 0.10038(11) 0.0124(6) Uani 1 1 d . . . . .
C25 C 1.00913(19) 0.7586(3) 0.11927(11) 0.0169(7) Uani 1 1 d . . . . .
H25 H 1.029992 0.740654 0.148898 0.020 Uiso 1 1 calc R . . . .
C26 C 1.04255(19) 0.8489(3) 0.09408(12) 0.0190(7) Uani 1 1 d . . . . .
H26 H 1.086231 0.890518 0.106566 0.023 Uiso 1 1 calc R . . . .
C27 C 1.01065(19) 0.8771(3) 0.05020(12) 0.0184(7) Uani 1 1 d . . . . .
H27 H 1.033061 0.937927 0.033369 0.022 Uiso 1 1 calc R . . . .
C28 C 0.94615(19) 0.8159(3) 0.03129(11) 0.0180(7) Uani 1 1 d . . . . .
H28 H 0.924683 0.836099 0.001981 0.022 Uiso 1 1 calc R . . . .
C29 C 0.91326(18) 0.7239(3) 0.05623(11) 0.0142(7) Uani 1 1 d . . . . .
H29 H 0.870116 0.681590 0.043299 0.017 Uiso 1 1 calc R . . . .
Ni1A Ni 0.69816(2) 0.49383(4) 0.39792(2) 0.01265(10) Uani 1 1 d . . . . .
Cl1A Cl 0.80799(5) 0.54688(8) 0.43666(3) 0.01950(18) Uani 1 1 d . . . . .
P1A P 0.64101(5) 0.64572(8) 0.43244(3) 0.01659(19) Uani 1 1 d . . . . .
P2A P 0.59230(5) 0.42990(7) 0.36660(3) 0.01199(17) Uani 1 1 d . . . . .
N1A N 0.54553(15) 0.6341(2) 0.41231(10) 0.0174(6) Uani 1 1 d . . . . .
C1A C 0.74265(18) 0.3678(3) 0.36082(10) 0.0138(7) Uani 1 1 d . . . . .
C2A C 0.77705(19) 0.4163(3) 0.32401(11) 0.0185(7) Uani 1 1 d . . . . .
C3A C 0.81401(19) 0.3339(3) 0.29689(11) 0.0214(8) Uani 1 1 d . . . . .
H3A H 0.838254 0.366920 0.273232 0.026 Uiso 1 1 calc R . . . .
C4A C 0.8156(2) 0.2051(3) 0.30418(12) 0.0247(8) Uani 1 1 d . . . . .
H4A H 0.839734 0.151888 0.285319 0.030 Uiso 1 1 calc R . . . .
C5A C 0.78071(19) 0.1557(3) 0.34009(12) 0.0215(8) Uani 1 1 d . . . . .
H5A H 0.781348 0.069092 0.345551 0.026 Uiso 1 1 calc R . . . .
C6A C 0.74476(18) 0.2372(3) 0.36780(11) 0.0169(7) Uani 1 1 d . . . . .
H6A H 0.721417 0.203574 0.391721 0.020 Uiso 1 1 calc R . . . .
C7A C 0.7746(2) 0.5558(3) 0.31388(12) 0.0247(8) Uani 1 1 d . . . . .
H7AA H 0.722870 0.583917 0.309755 0.037 Uiso 1 1 calc GR . . . .
H7AB H 0.797708 0.571704 0.286592 0.037 Uiso 1 1 calc GR . . . .
H7AC H 0.801841 0.600856 0.338839 0.037 Uiso 1 1 calc GR . . . .
C8A C 0.52175(18) 0.5430(3) 0.37956(11) 0.0138(7) Uani 1 1 d . . . . .
C9A C 0.44643(19) 0.5620(3) 0.36607(11) 0.0184(7) Uani 1 1 d . . . . .
H9A H 0.415985 0.513502 0.345014 0.022 Uiso 1 1 calc R . . . .
C10A C 0.42291(19) 0.6680(3) 0.38964(12) 0.0204(8) Uani 1 1 d . . . . .
H10A H 0.374427 0.702696 0.386648 0.024 Uiso 1 1 calc R . . . .
C11A C 0.48409(19) 0.7107(3) 0.41764(12) 0.0216(8) Uani 1 1 d . . . . .
H11A H 0.484399 0.779847 0.437101 0.026 Uiso 1 1 calc R . . . .
C12A C 0.6466(2) 0.6365(3) 0.49430(12) 0.0228(8) Uani 1 1 d . . . . .
H12A H 0.699914 0.650844 0.505937 0.027 Uiso 1 1 calc R . . . .
C13A C 0.6272(2) 0.5029(4) 0.50892(13) 0.0329(9) Uani 1 1 d . . . . .
H13D H 0.576738 0.481640 0.495915 0.049 Uiso 1 1 calc GR . . . .
H13E H 0.630183 0.499178 0.541544 0.049 Uiso 1 1 calc GR . . . .
H13F H 0.662557 0.443902 0.498496 0.049 Uiso 1 1 calc GR . . . .
C14A C 0.6004(2) 0.7351(4) 0.51726(13) 0.0327(10) Uani 1 1 d . . . . .
H14D H 0.611483 0.817869 0.506455 0.049 Uiso 1 1 calc GR . . . .
H14E H 0.613593 0.731392 0.549674 0.049 Uiso 1 1 calc GR . . . .
H14F H 0.547326 0.717703 0.510057 0.049 Uiso 1 1 calc GR . . . .
C15A C 0.6583(2) 0.8129(3) 0.41954(13) 0.0243(8) Uani 1 1 d . . . . .
H15A H 0.616176 0.862175 0.429172 0.029 Uiso 1 1 calc R . . . .
C16A C 0.7318(2) 0.8652(3) 0.44510(14) 0.0309(9) Uani 1 1 d . . . . .
H16D H 0.727781 0.865458 0.477228 0.046 Uiso 1 1 calc GR . . . .
H16E H 0.739807 0.950004 0.435073 0.046 Uiso 1 1 calc GR . . . .
H16F H 0.773676 0.813020 0.439007 0.046 Uiso 1 1 calc GR . . . .
C17A C 0.6570(2) 0.8304(4) 0.36826(14) 0.0367(10) Uani 1 1 d . . . . .
H17D H 0.700729 0.790606 0.358218 0.055 Uiso 1 1 calc GR . . . .
H17E H 0.657458 0.919005 0.361254 0.055 Uiso 1 1 calc GR . . . .
H17F H 0.611818 0.792586 0.353010 0.055 Uiso 1 1 calc GR . . . .
C18A C 0.56040(17) 0.2821(3) 0.38987(10) 0.0116(6) Uani 1 1 d . . . . .
C19A C 0.59832(18) 0.2354(3) 0.43047(11) 0.0142(7) Uani 1 1 d . . . . .
H19A H 0.641827 0.275843 0.443837 0.017 Uiso 1 1 calc R . . . .
C20A C 0.57154(19) 0.1294(3) 0.45092(11) 0.0191(7) Uani 1 1 d . . . . .
H20A H 0.597519 0.097981 0.477696 0.023 Uiso 1 1 calc R . . . .
C21A C 0.50664(19) 0.0706(3) 0.43172(12) 0.0195(7) Uani 1 1 d . . . . .
H21A H 0.488463 0.000091 0.445843 0.023 Uiso 1 1 calc R . . . .
C22A C 0.46768(19) 0.1156(3) 0.39119(11) 0.0179(7) Uani 1 1 d . . . . .
H22A H 0.423918 0.075061 0.378244 0.021 Uiso 1 1 calc R . . . .
C23A C 0.49467(18) 0.2212(3) 0.37034(11) 0.0148(7) Uani 1 1 d . . . . .
H23A H 0.468976 0.251594 0.343312 0.018 Uiso 1 1 calc R . . . .
C24A C 0.57495(18) 0.4113(3) 0.30497(11) 0.0151(7) Uani 1 1 d . . . . .
C25A C 0.59409(19) 0.2983(3) 0.28479(11) 0.0187(7) Uani 1 1 d . . . . .
H25A H 0.615162 0.232416 0.302867 0.022 Uiso 1 1 calc R . . . .
C26A C 0.5818(2) 0.2839(3) 0.23800(12) 0.0214(8) Uani 1 1 d . . . . .
H26A H 0.594776 0.208380 0.224716 0.026 Uiso 1 1 calc R . . . .
C27A C 0.5503(2) 0.3817(4) 0.21084(12) 0.0258(8) Uani 1 1 d . . . . .
H27A H 0.541302 0.371434 0.179421 0.031 Uiso 1 1 calc R . . . .
C28A C 0.5323(2) 0.4940(4) 0.23060(12) 0.0262(8) Uani 1 1 d . . . . .
H28A H 0.511579 0.559923 0.212412 0.031 Uiso 1 1 calc R . . . .
C29A C 0.5450(2) 0.5095(3) 0.27754(12) 0.0219(8) Uani 1 1 d . . . . .
H29A H 0.533423 0.585996 0.290591 0.026 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
Ni1 Cl1 2.2066(9) . ?
Ni1 P1 2.2047(9) . ?
Ni1 P2 2.1187(9) . ?
Ni1 C1 1.929(3) . ?
P1 N1 1.730(3) . ?
P1 C12 1.836(3) . ?
P1 C15 1.827(3) . ?
P2 C8 1.797(3) . ?
P2 C18 1.819(3) . ?
P2 C24 1.816(3) . ?
N1 C8 1.394(4) . ?
N1 C11 1.384(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.395(4) . ?
C2 C3 1.392(5) . ?
C2 C7 1.497(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.517(5) . ?
C12 C14 1.530(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.528(5) . ?
C15 C17 1.529(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.388(4) . ?
C18 C23 1.398(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(4) . ?
C24 C29 1.392(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9300 . ?
Ni1A Cl1A 2.2161(9) . ?
Ni1A P1A 2.2107(9) . ?
Ni1A P2A 2.1077(9) . ?
Ni1A C1A 1.949(3) . ?
P1A N1A 1.734(3) . ?
P1A C12A 1.822(4) . ?
P1A C15A 1.842(3) . ?
P2A C8A 1.804(3) . ?
P2A C18A 1.824(3) . ?
P2A C24A 1.822(3) . ?
N1A C8A 1.396(4) . ?
N1A C11A 1.382(4) . ?
C1A C2A 1.404(4) . ?
C1A C6A 1.397(4) . ?
C2A C3A 1.397(5) . ?
C2A C7A 1.505(5) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.390(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.393(4) . ?
C6A H6A 0.9300 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A C9A 1.365(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.408(5) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.364(5) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9800 . ?
C12A C13A 1.529(5) . ?
C12A C14A 1.532(5) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15A 0.9800 . ?
C15A C16A 1.532(5) . ?
C15A C17A 1.524(5) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A C19A 1.396(4) . ?
C18A C23A 1.397(4) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.383(4) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.373(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.396(5) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.387(4) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.395(4) . ?
C24A C29A 1.384(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.383(4) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.387(5) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.377(5) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.389(5) . ?
C29A H29A 0.9300 . ?

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 Cl1 92.28(3) . . ?
P2 Ni1 Cl1 176.35(4) . . ?
P2 Ni1 P1 89.49(3) . . ?
C1 Ni1 Cl1 92.09(10) . . ?
C1 Ni1 P1 171.84(10) . . ?
C1 Ni1 P2 86.55(10) . . ?
N1 P1 Ni1 106.35(9) . . ?
N1 P1 C12 104.95(15) . . ?
N1 P1 C15 100.65(14) . . ?
C12 P1 Ni1 113.29(11) . . ?
C15 P1 Ni1 122.92(11) . . ?
C15 P1 C12 106.58(16) . . ?
C8 P2 Ni1 107.88(11) . . ?
C8 P2 C18 104.11(15) . . ?
C8 P2 C24 102.43(14) . . ?
C18 P2 Ni1 120.96(11) . . ?
C24 P2 Ni1 115.03(11) . . ?
C24 P2 C18 104.42(14) . . ?
C8 N1 P1 119.3(2) . . ?
C11 N1 P1 132.1(2) . . ?
C11 N1 C8 107.7(3) . . ?
C2 C1 Ni1 117.1(2) . . ?
C6 C1 Ni1 125.0(3) . . ?
C6 C1 C2 118.0(3) . . ?
C1 C2 C7 120.0(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 120.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 P2 116.4(2) . . ?
C9 C8 P2 135.5(3) . . ?
C9 C8 N1 107.8(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 107.9(3) . . ?
C10 C9 H9 126.0 . . ?
C9 C10 H10 126.2 . . ?
C11 C10 C9 107.5(3) . . ?
C11 C10 H10 126.2 . . ?
N1 C11 H11 125.5 . . ?
C10 C11 N1 109.1(3) . . ?
C10 C11 H11 125.5 . . ?
P1 C12 H12 106.6 . . ?
C13 C12 P1 109.5(2) . . ?
C13 C12 H12 106.6 . . ?
C13 C12 C14 111.6(3) . . ?
C14 C12 P1 115.5(2) . . ?
C14 C12 H12 106.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 108.0 . . ?
C16 C15 P1 111.3(2) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 110.8(3) . . ?
C17 C15 P1 110.6(2) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P2 120.7(2) . . ?
C19 C18 C23 119.1(3) . . ?
C23 C18 P2 120.2(3) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P2 120.7(2) . . ?
C29 C24 P2 119.8(2) . . ?
C29 C24 C25 118.9(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
P1A Ni1A Cl1A 90.03(3) . . ?
P2A Ni1A Cl1A 174.01(4) . . ?
P2A Ni1A P1A 90.16(3) . . ?
C1A Ni1A Cl1A 94.27(9) . . ?
C1A Ni1A P1A 173.30(10) . . ?
C1A Ni1A P2A 86.10(9) . . ?
N1A P1A Ni1A 105.78(10) . . ?
N1A P1A C12A 106.20(15) . . ?
N1A P1A C15A 100.18(15) . . ?
C12A P1A Ni1A 116.68(12) . . ?
C12A P1A C15A 105.52(17) . . ?
C15A P1A Ni1A 120.39(12) . . ?
C8A P2A Ni1A 107.42(11) . . ?
C8A P2A C18A 103.60(14) . . ?
C8A P2A C24A 104.00(15) . . ?
C18A P2A Ni1A 114.14(11) . . ?
C24A P2A Ni1A 120.86(11) . . ?
C24A P2A C18A 105.08(14) . . ?
C8A N1A P1A 119.5(2) . . ?
C11A N1A P1A 132.2(2) . . ?
C11A N1A C8A 107.7(3) . . ?
C2A C1A Ni1A 115.2(2) . . ?
C6A C1A Ni1A 126.8(2) . . ?
C6A C1A C2A 118.0(3) . . ?
C1A C2A C7A 120.5(3) . . ?
C3A C2A C1A 119.4(3) . . ?
C3A C2A C7A 120.1(3) . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A C2A 122.0(3) . . ?
C4A C3A H3A 119.0 . . ?
C3A C4A H4A 120.4 . . ?
C3A C4A C5A 119.1(3) . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.4(3) . . ?
C6A C5A H5A 120.3 . . ?
C1A C6A H6A 118.9 . . ?
C5A C6A C1A 122.1(3) . . ?
C5A C6A H6A 118.9 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1A C8A P2A 116.3(2) . . ?
C9A C8A P2A 135.7(3) . . ?
C9A C8A N1A 108.0(3) . . ?
C8A C9A H9A 126.0 . . ?
C8A C9A C10A 108.0(3) . . ?
C10A C9A H9A 126.0 . . ?
C9A C10A H10A 126.2 . . ?
C11A C10A C9A 107.6(3) . . ?
C11A C10A H10A 126.2 . . ?
N1A C11A H11A 125.7 . . ?
C10A C11A N1A 108.7(3) . . ?
C10A C11A H11A 125.7 . . ?
P1A C12A H12A 106.5 . . ?
C13A C12A P1A 110.2(2) . . ?
C13A C12A H12A 106.5 . . ?
C13A C12A C14A 110.8(3) . . ?
C14A C12A P1A 116.0(3) . . ?
C14A C12A H12A 106.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
P1A C15A H15A 107.4 . . ?
C16A C15A P1A 113.4(3) . . ?
C16A C15A H15A 107.4 . . ?
C17A C15A P1A 109.8(2) . . ?
C17A C15A H15A 107.4 . . ?
C17A C15A C16A 111.2(3) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C19A C18A P2A 119.1(2) . . ?
C19A C18A C23A 119.3(3) . . ?
C23A C18A P2A 121.3(2) . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A C18A 120.4(3) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0(3) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(3) . . ?
C22A C21A H21A 119.7 . . ?
C21A C22A H22A 120.2 . . ?
C23A C22A C21A 119.6(3) . . ?
C23A C22A H22A 120.2 . . ?
C18A C23A H23A 119.9 . . ?
C22A C23A C18A 120.1(3) . . ?
C22A C23A H23A 119.9 . . ?
C25A C24A P2A 119.9(3) . . ?
C29A C24A P2A 120.9(2) . . ?
C29A C24A C25A 119.2(3) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A C24A 120.3(3) . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
C25A C26A C27A 120.2(3) . . ?
C27A C26A H26A 119.9 . . ?
C26A C27A H27A 120.1 . . ?
C28A C27A C26A 119.7(3) . . ?
C28A C27A H27A 120.1 . . ?
C27A C28A H28A 119.8 . . ?
C27A C28A C29A 120.4(3) . . ?
C29A C28A H28A 119.8 . . ?
C24A C29A C28A 120.3(3) . . ?
C24A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?

_olex2_date_sample_data_collection 2020-01-30
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.589
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_jfv-i-007
_database_code_depnum_ccdc_archive 'CCDC 1984734'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Cl2 Ni P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H32 Cl6 Ni P2'
_chemical_formula_weight         677.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H32Cl6NiP2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.43393(15)
_cell_length_b                   10.5673(2)
_cell_length_c                   17.8435(4)
_cell_angle_alpha                83.8079(17)
_cell_angle_beta                 86.3096(16)
_cell_angle_gamma                73.1764(18)
_cell_volume                     1512.42(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18084
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      4.3760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.919
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 1 0.0574
-1 -7 0 0.0908
-5 -1 2 0.0899
5 -1 -1 0.0839
-2 0 11 0.1299
1 0 -11 0.1337

_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0035 7.0042 1.0087 -0.5673 -0.1431 0.8919
-1.0030 -7.0037 -0.0082 0.3934 0.0383 -0.9546
-4.9985 -0.9968 2.0023 -0.8127 -0.2583 -0.4135
4.9975 -1.0051 -1.0050 0.9858 0.1888 0.1462
-1.9985 -0.0037 10.9994 -0.2705 -0.9830 -0.2123
0.9989 0.0047 -10.9986 0.0881 0.9641 0.1592

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22626
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.271
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  35.00   1.00    1.00    --  -36.45  19.00 -30.00  101
  2  ω    -66.00  35.00   1.00    1.00    --  -36.45  19.00  60.00  101
  3  ω   -104.00 -55.00   1.00    1.00    --  -36.45-152.00  74.00   49
  4  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00-120.00   88
  5  ω   -104.00 -20.00   1.00    1.00    --  -36.45 -57.00  90.00   84
  6  ω     23.00  90.00   1.00    1.00    --   36.45-125.00  60.00   67
  7  ω     23.00  90.00   1.00    1.00    --   36.45-125.00  90.00   67
  8  ω     23.00  90.00   1.00    1.00    --   36.45-125.00-120.00   67
  9  ω     39.00 115.00   1.00    1.00    --  108.65-111.00 120.00   76
 10  ω     39.00 109.00   1.00    1.00    --  108.65 -94.00-120.00   70
 11  ω     91.00 176.00   1.00    1.00    --  108.65  61.00-150.00   85
 12  ω     41.00 135.00   1.00    1.00    --  108.65 -77.00 -60.00   94
 13  ω     39.00 109.00   1.00    1.00    --  108.65 -94.00   0.00   70
 14  ω     82.00 176.00   1.00    1.00    --  108.65  77.00  30.00   94
 15  ω     39.00 115.00   1.00    1.00    --  108.65-111.00 -60.00   76
 16  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00  60.00   86
 17  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00 -30.00   86
 18  ω     82.00 176.00   1.00    1.00    --  108.65  77.00-180.00   94
 19  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00-120.00   86
 20  ω     39.00 178.00   1.00    1.00    --  108.65   0.00-180.00  139
 21  ω     41.00 135.00   1.00    1.00    --  108.65 -77.00 120.00   94
 22  ω    -53.00  31.00   1.00    1.00    --  -36.45  57.00 150.00   84
 23  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00 -90.00   94
 24  ω   -104.00 -20.00   1.00    1.00    --  -36.45 -57.00   0.00   84
 25  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00  60.00   94
 26  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00   0.00   94
 27  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00-180.00   94
 28  ω     70.00 178.00   1.00    1.00    --  108.65  15.00 -30.00  108
 29  ω     82.00 176.00   1.00    1.00    --  108.65  77.00   0.00   94
 30  ω     91.00 177.00   1.00    1.00    --  108.65  45.00 -30.00   86
 31  ω     82.00 176.00   1.00    1.00    --  108.65  77.00  60.00   94
 32  ω     82.00 176.00   1.00    1.00    --  108.65  77.00 120.00   94
 33  ω     87.00 178.00   1.00    1.00    --  108.65  30.00 -90.00   91
 34  ω     82.00 176.00   1.00    1.00    --  108.65  77.00 150.00   94
 35  ω     82.00 130.00   1.00    1.00    --  108.65  77.00  90.00   48
 36  ω     91.00 177.00   1.00    1.00    --  108.65  45.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1824067000
_diffrn_orient_matrix_UB_12      -0.0823070000
_diffrn_orient_matrix_UB_13      0.0085177000
_diffrn_orient_matrix_UB_21      0.0188644000
_diffrn_orient_matrix_UB_22      -0.0080681000
_diffrn_orient_matrix_UB_23      -0.0859449000
_diffrn_orient_matrix_UB_31      0.0532179000
_diffrn_orient_matrix_UB_32      0.1286910000
_diffrn_orient_matrix_UB_33      -0.0095898000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5783
_reflns_number_total             5910
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+0.9148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59224(3) 0.06220(2) 0.78374(2) 0.00953(7) Uani 1 1 d . . . . .
Cl1 Cl 0.69307(4) -0.09921(3) 0.70885(2) 0.01441(8) Uani 1 1 d . . . . .
Cl2 Cl 0.50854(4) -0.06642(3) 0.87283(2) 0.01559(8) Uani 1 1 d . . . . .
P1 P 0.50054(4) 0.22750(3) 0.85139(2) 0.00986(8) Uani 1 1 d . . . . .
P2 P 0.69168(4) 0.18750(3) 0.70415(2) 0.00945(8) Uani 1 1 d . . . . .
C1 C 0.55692(17) 0.37120(14) 0.80408(8) 0.0115(3) Uani 1 1 d . . . . .
C2 C 0.65984(17) 0.34811(14) 0.73930(8) 0.0114(3) Uani 1 1 d . . . . .
C3 C 0.72239(19) 0.44846(15) 0.70290(8) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.793809 0.431974 0.660866 0.019 Uiso 1 1 calc R . . . .
C4 C 0.6773(2) 0.57263(15) 0.72983(9) 0.0168(3) Uani 1 1 d . . . . .
H4 H 0.720229 0.639079 0.706260 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5683(2) 0.59855(15) 0.79189(9) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.535311 0.683097 0.808411 0.020 Uiso 1 1 calc R . . . .
C6 C 0.50838(19) 0.49835(15) 0.82930(8) 0.0149(3) Uani 1 1 d . . . . .
H6 H 0.436183 0.515740 0.871012 0.018 Uiso 1 1 calc R . . . .
C7 C 0.60103(18) 0.19050(15) 0.94307(8) 0.0137(3) Uani 1 1 d . . . . .
H7 H 0.557251 0.123131 0.972167 0.016 Uiso 1 1 calc R . . . .
C8 C 0.5637(2) 0.30923(16) 0.99011(9) 0.0186(3) Uani 1 1 d . . . . .
H8A H 0.617903 0.372555 0.966837 0.028 Uiso 1 1 calc GR . . . .
H8B H 0.603627 0.279473 1.040000 0.028 Uiso 1 1 calc GR . . . .
H8C H 0.446241 0.350146 0.992992 0.028 Uiso 1 1 calc GR . . . .
C9 C 0.78757(19) 0.12831(18) 0.93193(9) 0.0213(3) Uani 1 1 d . . . . .
H9A H 0.807278 0.047076 0.908706 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.838648 0.110022 0.979981 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.833963 0.188782 0.900113 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.27544(18) 0.29169(15) 0.87006(9) 0.0144(3) Uani 1 1 d . . . . .
H10 H 0.256715 0.376102 0.892042 0.017 Uiso 1 1 calc R . . . .
C11 C 0.20343(19) 0.20211(17) 0.92668(10) 0.0219(3) Uani 1 1 d . . . . .
H11A H 0.208442 0.121757 0.904929 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.090145 0.247305 0.939111 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.266439 0.180974 0.971574 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.18545(19) 0.32327(17) 0.79542(9) 0.0210(3) Uani 1 1 d . . . . .
H12A H 0.228095 0.385245 0.762959 0.031 Uiso 1 1 calc GR . . . .
H12B H 0.068936 0.361303 0.805130 0.031 Uiso 1 1 calc GR . . . .
H12C H 0.202931 0.243038 0.771433 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.59567(17) 0.22690(15) 0.61273(8) 0.0124(3) Uani 1 1 d . . . . .
C14 C 0.63890(19) 0.13440(16) 0.55903(9) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.718416 0.053570 0.569609 0.021 Uiso 1 1 calc R . . . .
C15 C 0.5633(2) 0.16313(18) 0.49005(9) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.592140 0.101201 0.454599 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4448(2) 0.28374(18) 0.47347(9) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.395715 0.303089 0.426823 0.027 Uiso 1 1 calc R . . . .
C17 C 0.4003(2) 0.37483(18) 0.52667(10) 0.0228(3) Uani 1 1 d . . . . .
H17 H 0.320135 0.455230 0.515877 0.027 Uiso 1 1 calc R . . . .
C18 C 0.47469(19) 0.34695(16) 0.59633(9) 0.0170(3) Uani 1 1 d . . . . .
H18 H 0.443644 0.408494 0.631962 0.020 Uiso 1 1 calc R . . . .
C19 C 0.91288(17) 0.12682(15) 0.68440(8) 0.0132(3) Uani 1 1 d . . . . .
C20 C 1.01163(19) 0.03717(15) 0.73787(9) 0.0161(3) Uani 1 1 d . . . . .
H20 H 0.962668 0.003906 0.780757 0.019 Uiso 1 1 calc R . . . .
C21 C 1.18282(19) -0.00234(17) 0.72706(10) 0.0206(3) Uani 1 1 d . . . . .
H21 H 1.248455 -0.061778 0.762780 0.025 Uiso 1 1 calc R . . . .
C22 C 1.25591(19) 0.04688(18) 0.66298(10) 0.0227(4) Uani 1 1 d . . . . .
H22 H 1.370623 0.020815 0.656023 0.027 Uiso 1 1 calc R . . . .
C23 C 1.1588(2) 0.13461(18) 0.60936(10) 0.0234(4) Uani 1 1 d . . . . .
H23 H 1.208502 0.166686 0.566321 0.028 Uiso 1 1 calc R . . . .
C24 C 0.98703(19) 0.17505(16) 0.61959(9) 0.0186(3) Uani 1 1 d . . . . .
H24 H 0.921975 0.233884 0.583455 0.022 Uiso 1 1 calc R . . . .
Cl3 Cl 0.88546(5) 0.55013(5) 0.91975(2) 0.03050(10) Uani 1 1 d . . . . .
Cl4 Cl 1.07440(6) 0.74253(5) 0.88672(3) 0.03741(12) Uani 1 1 d . . . . .
C25 C 0.9156(2) 0.6827(2) 0.85693(11) 0.0294(4) Uani 1 1 d . . . . .
H25A H 0.813101 0.754192 0.853845 0.035 Uiso 1 1 calc R . . . .
H25B H 0.944690 0.652850 0.806998 0.035 Uiso 1 1 calc R . . . .
Cl5 Cl 0.22906(6) 0.66664(5) 0.68238(3) 0.03347(11) Uani 1 1 d . . . . .
Cl6 Cl -0.00576(6) 0.64920(6) 0.57347(3) 0.03895(12) Uani 1 1 d . . . . .
C26 C 0.0815(2) 0.75524(19) 0.61661(11) 0.0278(4) Uani 1 1 d . . . . .
H26A H 0.133571 0.803514 0.578081 0.033 Uiso 1 1 calc R . . . .
H26B H -0.005983 0.819519 0.641808 0.033 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
Ni1 Cl1 2.2189(4) . ?
Ni1 Cl2 2.1949(4) . ?
Ni1 P1 2.1586(4) . ?
Ni1 P2 2.1347(4) . ?
P1 C1 1.8261(15) . ?
P1 C7 1.8428(15) . ?
P1 C10 1.8431(15) . ?
P2 C2 1.8139(15) . ?
P2 C13 1.8217(15) . ?
P2 C19 1.8131(15) . ?
C1 C2 1.399(2) . ?
C1 C6 1.401(2) . ?
C2 C3 1.398(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.531(2) . ?
C7 C9 1.528(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.527(2) . ?
C10 C12 1.533(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.399(2) . ?
C13 C18 1.395(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(2) . ?
C19 C24 1.397(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(2) . ?
C24 H24 0.9300 . ?
Cl3 C25 1.764(2) . ?
Cl4 C25 1.769(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
Cl5 C26 1.7548(18) . ?
Cl6 C26 1.768(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
Cl2 Ni1 Cl1 94.019(15) . . ?
P1 Ni1 Cl1 176.293(17) . . ?
P1 Ni1 Cl2 89.674(15) . . ?
P2 Ni1 Cl1 87.763(15) . . ?
P2 Ni1 Cl2 174.510(18) . . ?
P2 Ni1 P1 88.530(16) . . ?
C1 P1 Ni1 109.01(5) . . ?
C1 P1 C7 106.32(7) . . ?
C1 P1 C10 103.55(7) . . ?
C7 P1 Ni1 110.52(5) . . ?
C7 P1 C10 107.55(7) . . ?
C10 P1 Ni1 119.03(5) . . ?
C2 P2 Ni1 110.07(5) . . ?
C2 P2 C13 104.08(7) . . ?
C13 P2 Ni1 115.41(5) . . ?
C19 P2 Ni1 114.97(5) . . ?
C19 P2 C2 105.35(7) . . ?
C19 P2 C13 105.96(7) . . ?
C2 C1 P1 115.91(11) . . ?
C2 C1 C6 119.33(13) . . ?
C6 C1 P1 124.74(11) . . ?
C1 C2 P2 115.68(11) . . ?
C3 C2 P2 123.85(11) . . ?
C3 C2 C1 120.34(13) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.60(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.45(14) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.19(14) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.95(14) . . ?
C5 C6 H6 120.0 . . ?
P1 C7 H7 106.9 . . ?
C8 C7 P1 114.24(11) . . ?
C8 C7 H7 106.9 . . ?
C9 C7 P1 110.22(10) . . ?
C9 C7 H7 106.9 . . ?
C9 C7 C8 111.37(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 106.9 . . ?
C11 C10 P1 114.15(11) . . ?
C11 C10 H10 106.9 . . ?
C11 C10 C12 111.97(13) . . ?
C12 C10 P1 109.70(10) . . ?
C12 C10 H10 106.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 120.01(11) . . ?
C18 C13 P2 120.71(11) . . ?
C18 C13 C14 119.24(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.06(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.50(15) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.67(15) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.41(15) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.10(15) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P2 118.91(11) . . ?
C20 C19 C24 119.69(14) . . ?
C24 C19 P2 121.25(12) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.08(15) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.99(15) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.27(15) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.27(16) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.69(15) . . ?
C23 C24 H24 120.2 . . ?
Cl3 C25 Cl4 111.34(9) . . ?
Cl3 C25 H25A 109.4 . . ?
Cl3 C25 H25B 109.4 . . ?
Cl4 C25 H25A 109.4 . . ?
Cl4 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
Cl5 C26 Cl6 111.87(10) . . ?
Cl5 C26 H26A 109.2 . . ?
Cl5 C26 H26B 109.2 . . ?
Cl6 C26 H26A 109.2 . . ?
Cl6 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?

_olex2_date_sample_data_collection 2019-06-19
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.853
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_idd-ii-63
_database_code_depnum_ccdc_archive 'CCDC 1984733'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H54 Cl2 Cu2 N2 P4'
_chemical_formula_sum            'C44 H54 Cl2 Cu2 N2 P4'
_chemical_formula_weight         932.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H54Cl2Cu2N2P4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.6486(3)
_cell_length_b                   10.1503(3)
_cell_length_c                   13.6583(5)
_cell_angle_alpha                75.136(3)
_cell_angle_beta                 73.244(3)
_cell_angle_gamma                62.259(3)
_cell_volume                     1121.76(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17302
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.2010
_cell_measurement_theta_min      3.3950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 5 1 0.1030
1 6 1 0.1020
0 -6 -2 0.1299
-6 -5 -1 0.1030
0 0 8 0.0467
0 0 -8 0.0337

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.9958 4.9962 0.9983 0.3592 0.8590 -0.4738
0.9990 5.9954 0.9945 0.3028 0.7458 0.5232
0.0002 -5.9956 -1.9932 -0.3847 -0.6347 -0.7169
-5.9958 -4.9962 -0.9983 -0.3592 -0.8590 0.4738
0.0011 0.0017 7.9946 0.7949 -0.5049 0.1366
-0.0011 -0.0017 -7.9946 -0.7949 0.5049 -0.1366

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.410
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.00    --  -36.45  77.00   0.00   94
  2  ω    -66.00  35.00   1.00    1.00    --  -36.45  19.00   0.00  101
  3  ω   -106.00 -49.00   1.00    1.00    --  -36.45-160.00 -48.00   57
  4  ω    -53.00  31.00   1.00    1.00    --  -36.45  57.00 120.00   84
  5  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00-180.00   88
  6  ω     23.00  90.00   1.00    1.00    --   36.45-125.00-150.00   67
  7  ω     23.00  90.00   1.00    1.00    --   36.45-125.00 -60.00   67
  8  ω     23.00  90.00   1.00    1.00    --   36.45-125.00 120.00   67
  9  ω     39.00 109.00   1.00    1.00    --  108.65 -94.00 -90.00   70
 10  ω     37.00 147.00   1.00    1.00    --  108.65 -15.00-180.00  110
 11  ω     42.00 127.00   1.00    1.00    --  108.65 -61.00 120.00   85
 12  ω     39.00 109.00   1.00    1.00    --  108.65 -94.00  30.00   70
 13  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00 150.00   86
 14  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00 -30.00   86
 15  ω    100.00 178.00   1.00    1.00    --  108.65 111.00 -60.00   78
 16  ω     70.00 178.00   1.00    1.00    --  108.65  15.00-150.00  108
 17  ω     39.00 115.00   1.00    1.00    --  108.65-111.00-120.00   76
 18  ω     39.00 109.00   1.00    1.00    --  108.65 -94.00 -60.00   70
 19  ω     39.00 115.00   1.00    1.00    --  108.65-111.00 150.00   76
 20  ω     40.00 126.00   1.00    1.00    --  108.65 -45.00-120.00   86
 21  ω     39.00 130.00   1.00    1.00    --  108.65 -30.00   0.00   91
 22  ω     57.00 151.00   1.00    1.00    --  108.65 178.00-180.00   94
 23  ω   -104.00 -20.00   1.00    1.00    --  -36.45 -57.00 -90.00   84
 24  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00   0.00   94
 25  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00-120.00   88
 26  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00 -90.00   94
 27  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00-180.00   94
 28  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00  90.00   94
 29  ω     70.00 178.00   1.00    1.00    --  108.65  15.00  30.00  108
 30  ω     87.00 178.00   1.00    1.00    --  108.65  30.00 150.00   91
 31  ω     87.00 178.00   1.00    1.00    --  108.65  30.00 -30.00   91
 32  ω     87.00 178.00   1.00    1.00    --  108.65  30.00  60.00   91
 33  ω     82.00 176.00   1.00    1.00    --  108.65  77.00-150.00   94
 34  ω     70.00 178.00   1.00    1.00    --  108.65  15.00 120.00  108
 35  ω     82.00 176.00   1.00    1.00    --  108.65  77.00-180.00   94
 36  ω     87.00 178.00   1.00    1.00    --  108.65  30.00 -60.00   91
 37  ω     82.00 176.00   1.00    1.00    --  108.65  77.00  90.00   94
 38  ω     82.00 176.00   1.00    1.00    --  108.65  77.00   0.00   94
 39  ω     82.00 176.00   1.00    1.00    --  108.65  77.00 -30.00   94
 40  ω     70.00 178.00   1.00    1.00    --  108.65  15.00 -60.00  108
 41  ω   -106.00 -40.00   1.00    1.00    --  -36.45 -38.00 -60.00   66
 42  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00  30.00   94
 43  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00 150.00   94
 44  ω     20.00 104.00   1.00    1.00    --   36.45  57.00 120.00   84
 45  ω     18.00 106.00   1.00    1.00    --   36.45  38.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0174322000
_diffrn_orient_matrix_UB_12      0.0311112000
_diffrn_orient_matrix_UB_13      0.0994264000
_diffrn_orient_matrix_UB_21      0.0480775000
_diffrn_orient_matrix_UB_22      0.1268630000
_diffrn_orient_matrix_UB_23      -0.0631928000
_diffrn_orient_matrix_UB_31      -0.1767752000
_diffrn_orient_matrix_UB_32      0.1138910000
_diffrn_orient_matrix_UB_33      0.0170825000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4294
_reflns_number_total             4381
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.6582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.51670(2) 0.42145(2) 0.10956(2) 0.01380(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29042(4) 0.59594(4) 0.04297(2) 0.01780(8) Uani 1 1 d . . . . .
P1 P 0.53551(4) 0.19714(4) 0.19649(3) 0.01437(8) Uani 1 1 d . . . . .
P2 P 0.53681(4) 0.49091(4) 0.24698(2) 0.01173(8) Uani 1 1 d . . . . .
N1 N 0.57162(14) 0.19805(13) 0.31424(9) 0.0141(2) Uani 1 1 d . . . . .
C1 C 0.58691(16) 0.31723(15) 0.33585(10) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.63208(17) 0.27343(16) 0.43026(10) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.651799 0.330605 0.463392 0.019 Uiso 1 1 calc R . . . .
C3 C 0.64314(17) 0.12597(16) 0.46783(11) 0.0176(3) Uani 1 1 d . . . . .
H3 H 0.670377 0.069160 0.530272 0.021 Uiso 1 1 calc R . . . .
C4 C 0.60645(18) 0.08237(16) 0.39551(11) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.605179 -0.010141 0.400313 0.021 Uiso 1 1 calc R . . . .
C5 C 0.36304(19) 0.14802(17) 0.23781(11) 0.0204(3) Uani 1 1 d . . . . .
H5 H 0.399350 0.040843 0.265618 0.025 Uiso 1 1 calc R . . . .
C6 C 0.23713(19) 0.24117(18) 0.32041(12) 0.0240(3) Uani 1 1 d . . . . .
H6A H 0.278906 0.212981 0.382203 0.036 Uiso 1 1 calc GR . . . .
H6B H 0.143466 0.223082 0.335128 0.036 Uiso 1 1 calc GR . . . .
H6C H 0.209826 0.346033 0.295839 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.2900(2) 0.1806(2) 0.14329(13) 0.0341(4) Uani 1 1 d . . . . .
H7A H 0.256545 0.285194 0.115145 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.199548 0.156684 0.163733 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.368414 0.120400 0.091921 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.7112(2) 0.02596(17) 0.15749(12) 0.0238(3) Uani 1 1 d . . . . .
H8 H 0.710736 -0.059170 0.211133 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7061(3) -0.0064(2) 0.05539(14) 0.0397(5) Uani 1 1 d . . . . .
H9A H 0.619750 -0.033922 0.065764 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.805181 -0.087441 0.031670 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.690291 0.081987 0.004720 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.8627(2) 0.0444(2) 0.14830(13) 0.0306(4) Uani 1 1 d . . . . .
H10A H 0.865021 0.127104 0.095601 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.954477 -0.046134 0.130380 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.863933 0.063853 0.213147 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.35021(16) 0.61922(15) 0.31772(10) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.29478(18) 0.77385(17) 0.28306(12) 0.0215(3) Uani 1 1 d . . . . .
H12 H 0.356018 0.810014 0.227149 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1492(2) 0.87336(18) 0.33152(14) 0.0268(3) Uani 1 1 d . . . . .
H13 H 0.114119 0.976131 0.308770 0.032 Uiso 1 1 calc R . . . .
C14 C 0.05543(18) 0.82063(19) 0.41385(13) 0.0255(3) Uani 1 1 d . . . . .
H14 H -0.042190 0.887810 0.446292 0.031 Uiso 1 1 calc R . . . .
C15 C 0.10778(18) 0.66755(18) 0.44751(12) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.044568 0.631803 0.502126 0.026 Uiso 1 1 calc R . . . .
C16 C 0.25485(17) 0.56694(16) 0.39978(11) 0.0163(3) Uani 1 1 d . . . . .
H16 H 0.289539 0.464274 0.422849 0.020 Uiso 1 1 calc R . . . .
C17 C 0.68379(16) 0.55521(15) 0.24807(11) 0.0144(3) Uani 1 1 d . . . . .
C18 C 0.80383(18) 0.54422(18) 0.16050(12) 0.0213(3) Uani 1 1 d . . . . .
H18 H 0.803068 0.510388 0.103583 0.026 Uiso 1 1 calc R . . . .
C19 C 0.92514(19) 0.58378(19) 0.15786(13) 0.0265(3) Uani 1 1 d . . . . .
H19 H 1.005410 0.575993 0.099248 0.032 Uiso 1 1 calc R . . . .
C20 C 0.92664(18) 0.63462(17) 0.24217(13) 0.0231(3) Uani 1 1 d . . . . .
H20 H 1.008586 0.659689 0.240584 0.028 Uiso 1 1 calc R . . . .
C21 C 0.80586(19) 0.64816(16) 0.32900(12) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.806233 0.683479 0.385337 0.025 Uiso 1 1 calc R . . . .
C22 C 0.68423(18) 0.60916(16) 0.33216(11) 0.0177(3) Uani 1 1 d . . . . .
H22 H 0.603032 0.619016 0.390388 0.021 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
Cu1 Cu1 3.0385(4) 2_665 ?
Cu1 Cl1 2.3413(4) 2_665 ?
Cu1 Cl1 2.3344(4) . ?
Cu1 P1 2.2314(4) . ?
Cu1 P2 2.2525(4) . ?
P1 N1 1.7441(12) . ?
P1 C5 1.8501(15) . ?
P1 C8 1.8408(16) . ?
P2 C1 1.8061(14) . ?
P2 C11 1.8251(14) . ?
P2 C17 1.8210(14) . ?
N1 C1 1.3952(17) . ?
N1 C4 1.3794(17) . ?
C1 C2 1.3783(19) . ?
C2 C3 1.416(2) . ?
C3 C4 1.367(2) . ?
C5 C6 1.526(2) . ?
C5 C7 1.536(2) . ?
C8 C9 1.531(2) . ?
C8 C10 1.524(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.3925(19) . ?
C12 C13 1.385(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.393(2) . ?
C17 C18 1.391(2) . ?
C17 C22 1.395(2) . ?
C18 C19 1.392(2) . ?
C19 C20 1.384(2) . ?
C20 C21 1.386(2) . ?
C21 C22 1.389(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
Cl1 Cu1 Cu1 49.372(10) 2_665 2_665 ?
Cl1 Cu1 Cu1 49.570(10) . 2_665 ?
Cl1 Cu1 Cl1 98.941(13) . 2_665 ?
P1 Cu1 Cu1 135.062(14) . 2_665 ?
P1 Cu1 Cl1 112.865(15) . 2_665 ?
P1 Cu1 Cl1 122.117(15) . . ?
P1 Cu1 P2 92.332(14) . . ?
P2 Cu1 Cu1 132.597(14) . 2_665 ?
P2 Cu1 Cl1 112.149(15) . . ?
P2 Cu1 Cl1 120.163(15) . 2_665 ?
Cu1 Cl1 Cu1 81.059(13) . 2_665 ?
N1 P1 Cu1 102.62(4) . . ?
N1 P1 C5 102.23(6) . . ?
N1 P1 C8 99.72(7) . . ?
C5 P1 Cu1 122.26(5) . . ?
C8 P1 Cu1 119.49(5) . . ?
C8 P1 C5 106.28(7) . . ?
C1 P2 Cu1 101.76(4) . . ?
C1 P2 C11 103.15(6) . . ?
C1 P2 C17 103.52(6) . . ?
C11 P2 Cu1 115.83(4) . . ?
C17 P2 Cu1 125.34(5) . . ?
C17 P2 C11 104.32(6) . . ?
C1 N1 P1 123.19(9) . . ?
C4 N1 P1 128.21(10) . . ?
C4 N1 C1 108.27(11) . . ?
N1 C1 P2 118.85(10) . . ?
C2 C1 P2 133.47(11) . . ?
C2 C1 N1 107.57(12) . . ?
C1 C2 C3 107.86(12) . . ?
C4 C3 C2 107.47(12) . . ?
C3 C4 N1 108.84(12) . . ?
C6 C5 P1 110.53(10) . . ?
C6 C5 C7 109.41(14) . . ?
C7 C5 P1 108.53(11) . . ?
C9 C8 P1 110.85(12) . . ?
C10 C8 P1 109.34(11) . . ?
C10 C8 C9 110.77(14) . . ?
C12 C11 P2 119.00(11) . . ?
C16 C11 P2 121.83(11) . . ?
C16 C11 C12 118.95(13) . . ?
C13 C12 C11 120.36(14) . . ?
C12 C13 C14 120.38(15) . . ?
C15 C14 C13 119.72(14) . . ?
C14 C15 C16 120.19(14) . . ?
C11 C16 C15 120.38(14) . . ?
C18 C17 P2 116.89(11) . . ?
C18 C17 C22 119.44(13) . . ?
C22 C17 P2 123.64(11) . . ?
C17 C18 C19 120.13(14) . . ?
C20 C19 C18 120.20(14) . . ?
C19 C20 C21 119.92(14) . . ?
C20 C21 C22 120.23(14) . . ?
C21 C22 C17 120.07(13) . . ?

_olex2_date_sample_data_collection 2019-04-23
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.905
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_scw-ii-31
_database_code_depnum_ccdc_archive 'CCDC 1984732'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Cl2 N P2 Pt'
_chemical_formula_sum            'C22 H27 Cl2 N P2 Pt'
_chemical_formula_weight         633.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H27Cl2NP2Pt
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'
Pt Pt -1.7033 8.3905 '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                   9.9874(2)
_cell_length_b                   16.6163(3)
_cell_length_c                   14.1086(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.565(2)
_cell_angle_gamma                90
_cell_volume                     2320.99(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14762
_cell_measurement_temperature    99.96(12)
_cell_measurement_theta_max      29.6330
_cell_measurement_theta_min      3.1510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.422
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 23 2 0.0546
-1 -23 -2 0.0486
-8 -17 9 0.1113
8 17 -9 0.1113
5 -19 -11 0.0944
-5 19 11 0.0944
11 0 10 0.0965
-11 0 -10 0.0625
0 4 -19 0.0478
0 -4 19 0.0708

_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.103
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 23.0000 2.0000 0.7551 0.6364 -0.0767
-1.0000 -23.0000 -2.0000 -0.7551 -0.6364 0.0767
-8.0000 -17.0000 9.0000 -0.5303 -0.3978 0.7452
8.0000 17.0000 -9.0000 0.5303 0.3978 -0.7452
5.0000 -19.0000 -11.0000 -0.6737 -0.5635 -0.5222
-5.0000 19.0000 11.0000 0.6737 0.5635 0.5222
11.0000 0.0000 10.0000 0.7170 -0.6727 -0.1332
-11.0000 -0.0000 -10.0000 -0.7170 0.6727 0.1332
-0.0000 4.0000 -19.0000 -0.4431 0.5386 -0.6861
0.0000 -4.0000 19.0000 0.4431 -0.5386 0.6861

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28248
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.948
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  87.00   1.00   15.00    --   17.49   0.00-150.00  139
  2  ω     -9.00  85.00   1.00   15.00    --   17.49  77.00  60.00   94
  3  ω      1.00  85.00   1.00   15.00    --   17.49  57.00   0.00   84
  4  ω     35.00  90.00   1.00   15.00    --   17.49 178.00 120.00   55
  5  ω    -69.00 -21.00   1.00   15.00    --  -17.73 122.00  88.00   48
  6  ω     35.00  60.00   1.00   15.00    --   17.49 178.00 -90.00   25
  7  ω     -1.00  87.00   1.00   15.00    --   17.49  38.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0385086000
_diffrn_orient_matrix_UB_12      0.0286049000
_diffrn_orient_matrix_UB_13      0.0293409000
_diffrn_orient_matrix_UB_21      -0.0413825000
_diffrn_orient_matrix_UB_22      0.0313592000
_diffrn_orient_matrix_UB_23      -0.0217449000
_diffrn_orient_matrix_UB_31      -0.0440750000
_diffrn_orient_matrix_UB_32      -0.0044761000
_diffrn_orient_matrix_UB_33      0.0351667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5548
_reflns_number_total             6054
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+0.2026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.32239(2) 0.31905(2) 0.27574(2) 0.00684(4) Uani 1 1 d . . . . .
Cl1 Cl 0.09540(6) 0.28493(4) 0.28327(5) 0.01249(13) Uani 1 1 d . . . . .
Cl2 Cl 0.39291(6) 0.18661(4) 0.31990(5) 0.01136(13) Uani 1 1 d . . . . .
P1 P 0.26216(6) 0.44386(4) 0.23734(5) 0.00843(14) Uani 1 1 d . . . . .
P2 P 0.53653(6) 0.35396(4) 0.27237(5) 0.00789(13) Uani 1 1 d . . . . .
N1 N 0.4101(2) 0.49768(13) 0.24122(16) 0.0096(5) Uani 1 1 d . . . . .
C1 C 0.5364(2) 0.46002(15) 0.25393(18) 0.0098(5) Uani 1 1 d . . . . .
C2 C 0.6318(3) 0.51748(16) 0.2442(2) 0.0151(6) Uani 1 1 d . . . . .
H2 H 0.724650 0.509325 0.250050 0.018 Uiso 1 1 calc R . . . .
C3 C 0.5643(3) 0.59133(17) 0.2236(2) 0.0154(6) Uani 1 1 d . . . . .
H3 H 0.604489 0.640387 0.212879 0.019 Uiso 1 1 calc R . . . .
C4 C 0.4293(3) 0.57771(16) 0.22232(19) 0.0121(5) Uani 1 1 d . . . . .
H4 H 0.361527 0.616197 0.210600 0.015 Uiso 1 1 calc R . . . .
C5 C 0.1757(3) 0.50175(16) 0.3222(2) 0.0138(6) Uani 1 1 d . . . . .
H5 H 0.200404 0.558250 0.314672 0.017 Uiso 1 1 calc R . . . .
C6 C 0.0216(3) 0.49814(18) 0.3059(3) 0.0254(8) Uani 1 1 d . . . . .
H6A H -0.010615 0.519469 0.243819 0.038 Uiso 1 1 calc GR . . . .
H6B H -0.014149 0.529416 0.353957 0.038 Uiso 1 1 calc GR . . . .
H6C H -0.007287 0.443255 0.309584 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.2325(3) 0.47782(18) 0.4240(2) 0.0228(7) Uani 1 1 d . . . . .
H7A H 0.203464 0.424274 0.436723 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.200400 0.514614 0.468398 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.329384 0.479515 0.430970 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.1805(3) 0.46215(16) 0.11538(19) 0.0135(6) Uani 1 1 d . . . . .
H8 H 0.152788 0.518745 0.110764 0.016 Uiso 1 1 calc R . . . .
C9 C 0.2813(3) 0.44784(18) 0.0438(2) 0.0213(7) Uani 1 1 d . . . . .
H9A H 0.358020 0.482533 0.058976 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.238522 0.459306 -0.019736 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.310475 0.392745 0.047401 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.0546(3) 0.41011(18) 0.0873(2) 0.0216(7) Uani 1 1 d . . . . .
H10A H 0.079622 0.354298 0.090182 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.015271 0.423346 0.023406 0.032 Uiso 1 1 calc GR . . . .
H10C H -0.009910 0.420135 0.130695 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.6473(3) 0.33317(15) 0.38127(19) 0.0085(5) Uani 1 1 d . . . . .
C12 C 0.5948(3) 0.32970(16) 0.4678(2) 0.0130(6) Uani 1 1 d . . . . .
H12 H 0.502716 0.337262 0.468893 0.016 Uiso 1 1 calc R . . . .
C13 C 0.6788(3) 0.31501(16) 0.5525(2) 0.0158(6) Uani 1 1 d . . . . .
H13 H 0.643195 0.312550 0.610058 0.019 Uiso 1 1 calc R . . . .
C14 C 0.8160(3) 0.30404(16) 0.5509(2) 0.0155(6) Uani 1 1 d . . . . .
H14 H 0.872473 0.294154 0.607489 0.019 Uiso 1 1 calc R . . . .
C15 C 0.8691(3) 0.30773(17) 0.4654(2) 0.0160(6) Uani 1 1 d . . . . .
H15 H 0.961338 0.300755 0.464845 0.019 Uiso 1 1 calc R . . . .
C16 C 0.7858(3) 0.32175(15) 0.3807(2) 0.0129(6) Uani 1 1 d . . . . .
H16 H 0.822020 0.323565 0.323270 0.015 Uiso 1 1 calc R . . . .
C17 C 0.6182(3) 0.31052(15) 0.17686(19) 0.0103(5) Uani 1 1 d . . . . .
C18 C 0.6564(3) 0.23012(16) 0.18194(19) 0.0123(5) Uani 1 1 d . . . . .
H18 H 0.640288 0.198944 0.234013 0.015 Uiso 1 1 calc R . . . .
C19 C 0.7186(3) 0.19645(16) 0.1089(2) 0.0149(6) Uani 1 1 d . . . . .
H19 H 0.744711 0.142698 0.112363 0.018 Uiso 1 1 calc R . . . .
C20 C 0.7417(3) 0.24239(17) 0.03150(19) 0.0141(6) Uani 1 1 d . . . . .
H20 H 0.783737 0.219508 -0.017027 0.017 Uiso 1 1 calc R . . . .
C21 C 0.7029(3) 0.32241(17) 0.0254(2) 0.0184(6) Uani 1 1 d . . . . .
H21 H 0.718521 0.353126 -0.027157 0.022 Uiso 1 1 calc R . . . .
C22 C 0.6406(3) 0.35659(17) 0.09786(19) 0.0140(6) Uani 1 1 d . . . . .
H22 H 0.613794 0.410217 0.093780 0.017 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
Pt1 Cl1 2.3528(6) . ?
Pt1 Cl2 2.3689(6) . ?
Pt1 P1 2.2069(7) . ?
Pt1 P2 2.2225(6) . ?
P1 N1 1.722(2) . ?
P1 C5 1.838(3) . ?
P1 C8 1.830(3) . ?
P2 C1 1.781(3) . ?
P2 C11 1.805(3) . ?
P2 C17 1.814(3) . ?
N1 C1 1.399(3) . ?
N1 C4 1.375(3) . ?
C1 C2 1.369(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.527(4) . ?
C5 C7 1.526(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.536(4) . ?
C8 C10 1.535(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.392(4) . ?
C11 C16 1.397(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9300 . ?

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 Pt1 Cl2 91.10(2) . . ?
P1 Pt1 Cl1 90.25(2) . . ?
P1 Pt1 Cl2 178.26(2) . . ?
P1 Pt1 P2 88.94(2) . . ?
P2 Pt1 Cl1 178.21(2) . . ?
P2 Pt1 Cl2 89.68(2) . . ?
N1 P1 Pt1 105.98(8) . . ?
N1 P1 C5 100.49(11) . . ?
N1 P1 C8 102.58(11) . . ?
C5 P1 Pt1 117.92(9) . . ?
C8 P1 Pt1 117.40(9) . . ?
C8 P1 C5 109.65(13) . . ?
C1 P2 Pt1 106.21(8) . . ?
C1 P2 C11 107.59(12) . . ?
C1 P2 C17 106.07(12) . . ?
C11 P2 Pt1 114.56(9) . . ?
C11 P2 C17 105.72(12) . . ?
C17 P2 Pt1 116.12(9) . . ?
C1 N1 P1 121.83(17) . . ?
C4 N1 P1 129.61(18) . . ?
C4 N1 C1 108.1(2) . . ?
N1 C1 P2 116.41(18) . . ?
C2 C1 P2 135.9(2) . . ?
C2 C1 N1 107.6(2) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 H2 126.1 . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 H4 125.6 . . ?
C3 C4 N1 108.7(2) . . ?
C3 C4 H4 125.6 . . ?
P1 C5 H5 106.5 . . ?
C6 C5 P1 115.6(2) . . ?
C6 C5 H5 106.5 . . ?
C7 C5 P1 109.19(18) . . ?
C7 C5 H5 106.5 . . ?
C7 C5 C6 112.0(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.06(18) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 P1 113.44(19) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 109.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 119.7(2) . . ?
C12 C11 C16 119.2(2) . . ?
C16 C11 P2 121.2(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P2 119.4(2) . . ?
C18 C17 C22 119.9(2) . . ?
C22 C17 P2 120.7(2) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?

_olex2_date_sample_data_collection 2019-04-23
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.557
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_scw-ii-30a
_database_code_depnum_ccdc_archive 'CCDC 1984731'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Cl2 N P2 Pd, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C22.50 H28 Cl3 N P2 Pd'
_chemical_formula_weight         587.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22.5H28Cl3NP2Pd
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.03203(16)
_cell_length_b                   9.55406(6)
_cell_length_c                   18.39924(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0442(5)
_cell_angle_gamma                90
_cell_volume                     4920.72(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28170
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.2950
_cell_measurement_theta_min      2.7990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.388
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 -1 1 0.0504
-3 -6 -3 0.1065
-2 6 -5 0.1215
18 1 -1 0.0504
-2 0 -12 0.0660
2 0 12 0.0660

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.9993 -1.0000 1.0000 0.2368 -0.6399 -0.7350
-2.9997 -6.0000 -3.0000 -0.6012 0.2023 -0.7918
-2.0010 6.0000 -5.0000 0.0957 -0.7396 0.7565
17.9993 1.0000 -1.0000 -0.2368 0.6399 0.7350
-2.0012 0.0000 -12.0000 -0.8306 -0.5750 0.1289
2.0012 -0.0000 12.0000 0.8306 0.5750 -0.1289

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47966
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.360
_diffrn_reflns_theta_min         3.157
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3012
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  -7.00   1.00    1.00    --  -36.45 -19.00  60.00  101
  2  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00-120.00   88
  3  ω    -53.00  31.00   1.00    1.00    --  -36.45  57.00-120.00   84
  4  ω      1.00  75.00   1.00    1.00    --   36.45 -99.00-180.00   74
  5  ω    -31.00  63.00   1.00    1.00    --   36.45 -77.00-120.00   94
  6  ω     40.00 126.00   1.00    1.39    --  108.65 -45.00  90.00   86
  7  ω    100.00 178.00   1.00    1.39    --  108.65 111.00   0.00   78
  8  ω     39.00 115.00   1.00    1.39    --  108.65-111.00 -90.00   76
  9  ω     91.00 177.00   1.00    1.39    --  108.65  45.00  90.00   86
 10  ω    100.00 178.00   1.00    1.39    --  108.65 111.00-120.00   78
 11  ω     91.00 177.00   1.00    1.39    --  108.65  45.00-120.00   86
 12  ω     37.00 147.00   1.00    1.39    --  108.65 -15.00  30.00  110
 13  ω     41.00 135.00   1.00    1.39    --  108.65 -77.00 -90.00   94
 14  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00-150.00   94
 15  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00   0.00   94
 16  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00  60.00   88
 17  ω     39.00 115.00   1.00    1.39    --  108.65-111.00  90.00   76
 18  ω     82.00 176.00   1.00    1.39    --  108.65  77.00  30.00   94
 19  ω     91.00 176.00   1.00    1.39    --  108.65  61.00 120.00   85
 20  ω     91.00 177.00   1.00    1.39    --  108.65  45.00-150.00   86
 21  ω     70.00 178.00   1.00    1.39    --  108.65  15.00 -30.00  108
 22  ω     87.00 178.00   1.00    1.39    --  108.65  30.00-180.00   91
 23  ω   -104.00 -34.00   1.00    1.00    --  -36.45 -77.00  90.00   70
 24  ω    -90.00  -2.00   1.00    1.00    --  -36.45 125.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131356000
_diffrn_orient_matrix_UB_12      0.0710692000
_diffrn_orient_matrix_UB_13      0.0714036000
_diffrn_orient_matrix_UB_21      0.0420031000
_diffrn_orient_matrix_UB_22      -0.0751722000
_diffrn_orient_matrix_UB_23      0.0409099000
_diffrn_orient_matrix_UB_31      0.0330650000
_diffrn_orient_matrix_UB_32      0.1235579000
_diffrn_orient_matrix_UB_33      -0.0162551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9359
_reflns_number_total             9646
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.345
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.039
_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)+(0.0369P)²+16.7708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C5B(H5B), C8B(H8B)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C2B(H2B), C3B(H3B), C4B(H4B),
  C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C18B(H18B),
 C19B(H19B), C20B(H20B), C21B(H21B), C22B(H22B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,
 H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.11887(2) 0.47254(2) 0.52546(2) 0.01271(6) Uani 1 1 d . . . . .
Cl1 Cl 0.11470(3) 0.48666(9) 0.65260(4) 0.02313(17) Uani 1 1 d . . . . .
Cl2 Cl 0.11939(3) 0.71775(8) 0.51134(4) 0.02112(16) Uani 1 1 d . . . . .
P1 P 0.10999(3) 0.24146(8) 0.53478(4) 0.01235(15) Uani 1 1 d . . . . .
P2 P 0.12710(3) 0.44100(8) 0.40687(4) 0.01300(15) Uani 1 1 d . . . . .
N1 N 0.10772(9) 0.1750(3) 0.44747(13) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.11070(11) 0.2637(3) 0.38778(16) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.10202(11) 0.1851(3) 0.32579(17) 0.0167(6) Uani 1 1 d . . . . .
H2 H 0.101584 0.217703 0.278138 0.020 Uiso 1 1 calc R . . . .
C3 C 0.09389(11) 0.0456(3) 0.34773(17) 0.0171(6) Uani 1 1 d . . . . .
H3 H 0.087068 -0.029916 0.317016 0.021 Uiso 1 1 calc R . . . .
C4 C 0.09782(11) 0.0414(3) 0.42185(17) 0.0160(6) Uani 1 1 d . . . . .
H4 H 0.094426 -0.037950 0.450409 0.019 Uiso 1 1 calc R . . . .
C5 C 0.05227(11) 0.2014(3) 0.57191(18) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.052237 0.245697 0.619938 0.021 Uiso 1 1 calc R . . . .
C6 C 0.01261(12) 0.2721(4) 0.5243(2) 0.0232(7) Uani 1 1 d . . . . .
H6A H 0.011693 0.232247 0.476321 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.018938 0.370630 0.521343 0.035 Uiso 1 1 calc GR . . . .
H6C H -0.017596 0.257641 0.545366 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.04234(13) 0.0453(4) 0.5832(2) 0.0240(7) Uani 1 1 d . . . . .
H7A H 0.039873 -0.001057 0.536870 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.012935 0.034467 0.607076 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.068007 0.004755 0.612756 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.15632(11) 0.1326(3) 0.57981(16) 0.0168(6) Uani 1 1 d . . . . .
H8 H 0.149286 0.035021 0.566830 0.020 Uiso 1 1 calc R . . . .
C9 C 0.15763(13) 0.1435(4) 0.66303(18) 0.0243(7) Uani 1 1 d . . . . .
H9A H 0.164261 0.238443 0.677400 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.182181 0.083265 0.683684 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.127285 0.115695 0.680107 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.20450(12) 0.1691(4) 0.5504(2) 0.0272(8) Uani 1 1 d . . . . .
H10A H 0.202731 0.159598 0.498356 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.228472 0.106911 0.570989 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.212679 0.263836 0.563198 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.09003(11) 0.5406(3) 0.34218(16) 0.0156(6) Uani 1 1 d . . . . .
C12 C 0.10937(13) 0.6309(3) 0.29247(18) 0.0215(7) Uani 1 1 d . . . . .
H12 H 0.142199 0.645387 0.293162 0.026 Uiso 1 1 calc R . . . .
C13 C 0.07909(15) 0.6998(4) 0.24139(19) 0.0271(8) Uani 1 1 d . . . . .
H13 H 0.091822 0.759916 0.207704 0.033 Uiso 1 1 calc R . . . .
C14 C 0.03006(14) 0.6789(4) 0.24076(19) 0.0283(8) Uani 1 1 d . . . . .
H14 H 0.010064 0.725689 0.206914 0.034 Uiso 1 1 calc R . . . .
C15 C 0.01093(13) 0.5892(4) 0.29000(19) 0.0256(8) Uani 1 1 d . . . . .
H15 H -0.021910 0.574856 0.289086 0.031 Uiso 1 1 calc R . . . .
C16 C 0.04075(12) 0.5201(4) 0.34117(18) 0.0202(7) Uani 1 1 d . . . . .
H16 H 0.027788 0.460133 0.374720 0.024 Uiso 1 1 calc R . . . .
C17 C 0.18873(11) 0.4659(3) 0.38453(17) 0.0171(6) Uani 1 1 d . . . . .
C18 C 0.21289(12) 0.3667(3) 0.34502(18) 0.0191(6) Uani 1 1 d . . . . .
H18 H 0.197398 0.285224 0.329283 0.023 Uiso 1 1 calc R . . . .
C19 C 0.26018(12) 0.3894(4) 0.32911(19) 0.0227(7) Uani 1 1 d . . . . .
H19 H 0.276167 0.323307 0.302402 0.027 Uiso 1 1 calc R . . . .
C20 C 0.28362(12) 0.5097(4) 0.3527(2) 0.0254(7) Uani 1 1 d . . . . .
H20 H 0.315356 0.524041 0.342285 0.030 Uiso 1 1 calc R . . . .
C21 C 0.25993(14) 0.6079(4) 0.3916(2) 0.0340(9) Uani 1 1 d . . . . .
H21 H 0.275680 0.688942 0.407365 0.041 Uiso 1 1 calc R . . . .
C22 C 0.21252(13) 0.5870(4) 0.4075(2) 0.0299(8) Uani 1 1 d . . . . .
H22 H 0.196665 0.654326 0.433627 0.036 Uiso 1 1 calc R . . . .
Pd1B Pd 0.39303(2) 0.28903(2) 0.38169(2) 0.01018(6) Uani 1 1 d . . . . .
Cl1B Cl 0.42003(3) 0.51859(8) 0.40351(4) 0.01853(15) Uani 1 1 d . . . . .
Cl2B Cl 0.37979(3) 0.32613(8) 0.25525(4) 0.01769(15) Uani 1 1 d . . . . .
P1B P 0.40607(3) 0.25049(8) 0.50048(4) 0.01020(14) Uani 1 1 d . . . . .
P2B P 0.37148(3) 0.06526(8) 0.36893(4) 0.01065(14) Uani 1 1 d . . . . .
N1B N 0.39372(9) 0.0761(3) 0.51468(13) 0.0124(5) Uani 1 1 d . . . . .
C1B C 0.37975(10) -0.0128(3) 0.45706(16) 0.0123(6) Uani 1 1 d . . . . .
C2B C 0.37054(11) -0.1422(3) 0.48534(17) 0.0162(6) Uani 1 1 d . . . . .
H2B H 0.361038 -0.221469 0.459038 0.019 Uiso 1 1 calc R . . . .
C3B C 0.37816(12) -0.1332(3) 0.56202(17) 0.0172(6) Uani 1 1 d . . . . .
H3B H 0.374304 -0.205388 0.595074 0.021 Uiso 1 1 calc R . . . .
C4B C 0.39218(12) 0.0005(3) 0.57872(16) 0.0164(6) Uani 1 1 d . . . . .
H4B H 0.399459 0.034960 0.625268 0.020 Uiso 1 1 calc R . . . .
C5B C 0.36802(11) 0.3346(3) 0.56538(16) 0.0142(6) Uani 1 1 d . . . . .
H5B H 0.374603 0.288635 0.612453 0.017 Uiso 1 1 calc R . . . .
C6B C 0.31584(13) 0.3075(4) 0.5435(2) 0.0311(9) Uani 1 1 d . . . . .
H6BA H 0.308120 0.349551 0.496983 0.047 Uiso 1 1 calc GR . . . .
H6BB H 0.296101 0.347431 0.579222 0.047 Uiso 1 1 calc GR . . . .
H6BC H 0.310319 0.208482 0.540549 0.047 Uiso 1 1 calc GR . . . .
C7B C 0.37824(13) 0.4901(3) 0.57667(19) 0.0228(7) Uani 1 1 d . . . . .
H7BA H 0.411390 0.502861 0.590978 0.034 Uiso 1 1 calc GR . . . .
H7BB H 0.358917 0.525654 0.614052 0.034 Uiso 1 1 calc GR . . . .
H7BC H 0.370857 0.539624 0.532090 0.034 Uiso 1 1 calc GR . . . .
C8B C 0.46813(11) 0.2802(3) 0.53224(16) 0.0154(6) Uani 1 1 d . . . . .
H8B H 0.472864 0.381791 0.533660 0.018 Uiso 1 1 calc R . . . .
C9B C 0.48088(12) 0.2259(4) 0.60869(17) 0.0220(7) Uani 1 1 d . . . . .
H9BA H 0.511925 0.259732 0.624709 0.033 Uiso 1 1 calc GR . . . .
H9BB H 0.481085 0.125443 0.608228 0.033 Uiso 1 1 calc GR . . . .
H9BC H 0.457648 0.258391 0.641294 0.033 Uiso 1 1 calc GR . . . .
C10B C 0.50190(13) 0.2224(5) 0.47694(19) 0.0289(8) Uani 1 1 d . . . . .
H10D H 0.496482 0.123788 0.470773 0.043 Uiso 1 1 calc GR . . . .
H10E H 0.534379 0.238056 0.494204 0.043 Uiso 1 1 calc GR . . . .
H10F H 0.496033 0.269057 0.431127 0.043 Uiso 1 1 calc GR . . . .
C11B C 0.30940(11) 0.0354(3) 0.34059(17) 0.0147(6) Uani 1 1 d . . . . .
C12B C 0.29539(12) 0.0496(4) 0.26690(18) 0.0206(7) Uani 1 1 d . . . . .
H12B H 0.317856 0.071735 0.233297 0.025 Uiso 1 1 calc R . . . .
C13B C 0.24788(13) 0.0306(4) 0.2440(2) 0.0267(8) Uani 1 1 d . . . . .
H13B H 0.238511 0.041132 0.195102 0.032 Uiso 1 1 calc R . . . .
C14B C 0.21427(13) -0.0041(4) 0.2936(2) 0.0277(8) Uani 1 1 d . . . . .
H14B H 0.182570 -0.018022 0.277769 0.033 Uiso 1 1 calc R . . . .
C15B C 0.22776(12) -0.0180(4) 0.3665(2) 0.0250(7) Uani 1 1 d . . . . .
H15B H 0.205161 -0.041601 0.399627 0.030 Uiso 1 1 calc R . . . .
C16B C 0.27517(12) 0.0032(4) 0.39048(18) 0.0194(6) Uani 1 1 d . . . . .
H16B H 0.284043 -0.004094 0.439755 0.023 Uiso 1 1 calc R . . . .
C17B C 0.40439(11) -0.0397(3) 0.30653(15) 0.0139(6) Uani 1 1 d . . . . .
C18B C 0.38967(12) -0.1773(4) 0.29255(16) 0.0187(6) Uani 1 1 d . . . . .
H18B H 0.362474 -0.211997 0.313126 0.022 Uiso 1 1 calc R . . . .
C19B C 0.41579(13) -0.2625(4) 0.24773(17) 0.0223(7) Uani 1 1 d . . . . .
H19B H 0.406469 -0.354681 0.238945 0.027 Uiso 1 1 calc R . . . .
C20B C 0.45586(13) -0.2087(4) 0.21630(17) 0.0252(8) Uani 1 1 d . . . . .
H20B H 0.473129 -0.265124 0.185974 0.030 Uiso 1 1 calc R . . . .
C21B C 0.47039(12) -0.0723(4) 0.22952(18) 0.0250(7) Uani 1 1 d . . . . .
H21B H 0.497308 -0.037558 0.208186 0.030 Uiso 1 1 calc R . . . .
C22B C 0.44473(11) 0.0130(4) 0.27476(17) 0.0176(6) Uani 1 1 d . . . . .
H22B H 0.454450 0.104679 0.283754 0.021 Uiso 1 1 calc R . . . .
Cl3 Cl 0.24356(6) 0.65795(15) 0.20496(8) 0.0713(5) Uani 1 1 d . . . . .
Cl4 Cl 0.25835(5) 0.8295(2) 0.07669(8) 0.0785(5) Uani 1 1 d . . . . .
C23 C 0.21447(18) 0.7415(4) 0.1306(2) 0.0411(11) Uani 1 1 d . . . . .
H23A H 0.191891 0.809409 0.147682 0.049 Uiso 1 1 calc R . . . .
H23B H 0.196916 0.673264 0.100761 0.049 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
Pd1 Cl1 2.3522(7) . ?
Pd1 Cl2 2.3573(8) . ?
Pd1 P1 2.2293(8) . ?
Pd1 P2 2.2269(8) . ?
P1 N1 1.725(3) . ?
P1 C5 1.830(3) . ?
P1 C8 1.828(3) . ?
P2 C1 1.785(3) . ?
P2 C11 1.808(3) . ?
P2 C17 1.813(3) . ?
N1 C1 1.393(4) . ?
N1 C4 1.384(4) . ?
C1 C2 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.414(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.535(4) . ?
C5 C7 1.533(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.533(4) . ?
C8 C10 1.522(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.388(5) . ?
C11 C16 1.394(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(5) . ?
C17 C22 1.390(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9300 . ?
Pd1B Cl1B 2.3478(7) . ?
Pd1B Cl2B 2.3630(7) . ?
Pd1B P1B 2.2273(7) . ?
Pd1B P2B 2.2307(8) . ?
P1B N1B 1.724(3) . ?
P1B C5B 1.829(3) . ?
P1B C8B 1.828(3) . ?
P2B C1B 1.789(3) . ?
P2B C11B 1.813(3) . ?
P2B C17B 1.813(3) . ?
N1B C1B 1.398(4) . ?
N1B C4B 1.384(4) . ?
C1B C2B 1.371(4) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.418(4) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.366(5) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9800 . ?
C5B C6B 1.518(5) . ?
C5B C7B 1.525(4) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8B 0.9800 . ?
C8B C9B 1.524(4) . ?
C8B C10B 1.529(4) . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B C12B 1.398(4) . ?
C11B C16B 1.397(5) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.387(5) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.386(6) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.380(5) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.393(5) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.398(5) . ?
C17B C22B 1.394(4) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.394(5) . ?
C19B H19B 0.9300 . ?
C19B C20B 1.389(5) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.383(6) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.392(5) . ?
C22B H22B 0.9300 . ?
Cl3 C23 1.748(4) . ?
Cl4 C23 1.826(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 93.07(3) . . ?
P1 Pd1 Cl1 88.20(3) . . ?
P1 Pd1 Cl2 173.75(3) . . ?
P2 Pd1 Cl1 174.53(3) . . ?
P2 Pd1 Cl2 91.42(3) . . ?
P2 Pd1 P1 87.66(3) . . ?
N1 P1 Pd1 106.94(9) . . ?
N1 P1 C5 106.32(14) . . ?
N1 P1 C8 101.71(14) . . ?
C5 P1 Pd1 109.92(11) . . ?
C8 P1 Pd1 121.25(11) . . ?
C8 P1 C5 109.44(15) . . ?
C1 P2 Pd1 106.39(10) . . ?
C1 P2 C11 103.69(14) . . ?
C1 P2 C17 108.59(15) . . ?
C11 P2 Pd1 119.20(10) . . ?
C11 P2 C17 107.63(15) . . ?
C17 P2 Pd1 110.73(11) . . ?
C1 N1 P1 120.7(2) . . ?
C4 N1 P1 130.8(2) . . ?
C4 N1 C1 108.2(2) . . ?
N1 C1 P2 116.6(2) . . ?
C2 C1 P2 135.5(2) . . ?
C2 C1 N1 107.8(3) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.0 . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 H3 126.0 . . ?
N1 C4 H4 125.7 . . ?
C3 C4 N1 108.5(3) . . ?
C3 C4 H4 125.7 . . ?
P1 C5 H5 106.8 . . ?
C6 C5 P1 108.8(2) . . ?
C6 C5 H5 106.8 . . ?
C7 C5 P1 115.1(2) . . ?
C7 C5 H5 106.8 . . ?
C7 C5 C6 112.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.6 . . ?
C9 C8 P1 113.1(2) . . ?
C9 C8 H8 107.6 . . ?
C10 C8 P1 109.3(2) . . ?
C10 C8 H8 107.6 . . ?
C10 C8 C9 111.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 122.0(3) . . ?
C12 C11 C16 120.0(3) . . ?
C16 C11 P2 118.0(2) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 P2 121.6(2) . . ?
C22 C17 P2 119.2(3) . . ?
C22 C17 C18 119.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.3(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
Cl1B Pd1B Cl2B 93.47(3) . . ?
P1B Pd1B Cl1B 87.25(3) . . ?
P1B Pd1B Cl2B 179.01(3) . . ?
P1B Pd1B P2B 88.52(3) . . ?
P2B Pd1B Cl1B 175.13(3) . . ?
P2B Pd1B Cl2B 90.72(3) . . ?
N1B P1B Pd1B 106.54(9) . . ?
N1B P1B C5B 101.36(13) . . ?
N1B P1B C8B 107.27(14) . . ?
C5B P1B Pd1B 119.80(10) . . ?
C8B P1B Pd1B 113.07(10) . . ?
C8B P1B C5B 107.53(14) . . ?
C1B P2B Pd1B 106.44(10) . . ?
C1B P2B C11B 105.74(14) . . ?
C1B P2B C17B 107.31(14) . . ?
C11B P2B Pd1B 115.57(10) . . ?
C11B P2B C17B 104.11(14) . . ?
C17B P2B Pd1B 116.93(11) . . ?
C1B N1B P1B 121.5(2) . . ?
C4B N1B P1B 130.4(2) . . ?
C4B N1B C1B 108.0(2) . . ?
N1B C1B P2B 116.8(2) . . ?
C2B C1B P2B 134.6(2) . . ?
C2B C1B N1B 108.1(3) . . ?
C1B C2B H2B 126.2 . . ?
C1B C2B C3B 107.5(3) . . ?
C3B C2B H2B 126.2 . . ?
C2B C3B H3B 126.1 . . ?
C4B C3B C2B 107.9(3) . . ?
C4B C3B H3B 126.1 . . ?
N1B C4B H4B 125.7 . . ?
C3B C4B N1B 108.5(3) . . ?
C3B C4B H4B 125.7 . . ?
P1B C5B H5B 106.9 . . ?
C6B C5B P1B 109.8(2) . . ?
C6B C5B H5B 106.9 . . ?
C6B C5B C7B 111.9(3) . . ?
C7B C5B P1B 113.9(2) . . ?
C7B C5B H5B 106.9 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5B C7B H7BA 109.5 . . ?
C5B C7B H7BB 109.5 . . ?
C5B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
P1B C8B H8B 106.7 . . ?
C9B C8B P1B 114.5(2) . . ?
C9B C8B H8B 106.7 . . ?
C9B C8B C10B 111.6(3) . . ?
C10B C8B P1B 110.1(2) . . ?
C10B C8B H8B 106.7 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B P2B 118.7(2) . . ?
C16B C11B P2B 121.9(2) . . ?
C16B C11B C12B 119.4(3) . . ?
C11B C12B H12B 120.1 . . ?
C13B C12B C11B 119.8(3) . . ?
C13B C12B H12B 120.1 . . ?
C12B C13B H13B 119.8 . . ?
C14B C13B C12B 120.5(3) . . ?
C14B C13B H13B 119.8 . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B C13B 120.1(3) . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C14B C15B C16B 120.1(3) . . ?
C16B C15B H15B 119.9 . . ?
C11B C16B H16B 120.0 . . ?
C15B C16B C11B 120.1(3) . . ?
C15B C16B H16B 120.0 . . ?
C18B C17B P2B 118.8(2) . . ?
C22B C17B P2B 121.1(2) . . ?
C22B C17B C18B 120.0(3) . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 119.9(3) . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.3 . . ?
C20B C19B C18B 119.5(3) . . ?
C20B C19B H19B 120.3 . . ?
C19B C20B H20B 119.6 . . ?
C21B C20B C19B 120.9(3) . . ?
C21B C20B H20B 119.6 . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0(3) . . ?
C22B C21B H21B 120.0 . . ?
C17B C22B H22B 120.1 . . ?
C21B C22B C17B 119.7(3) . . ?
C21B C22B H22B 120.1 . . ?
Cl3 C23 Cl4 109.6(3) . . ?
Cl3 C23 H23A 109.7 . . ?
Cl3 C23 H23B 109.7 . . ?
Cl4 C23 H23A 109.7 . . ?
Cl4 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?

_olex2_date_sample_data_collection 2019-04-24
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.850
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
