# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_PCP-Pd
_database_code_depnum_ccdc_archive 'CCDC 1862877'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-23
_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         'C30 H30 Cl N2 P2 Pd, C H2 Cl2, Cl'
_chemical_formula_sum            'C31 H32 Cl4 N2 P2 Pd'
_chemical_formula_weight         742.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.962(4)
_cell_length_b                   10.2290(11)
_cell_length_c                   16.7982(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.294(5)
_cell_angle_gamma                90
_cell_volume                     6267.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.993
_cell_measurement_theta_min      2.068
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.704958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1085 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7050.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34963
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.068
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Fine focused sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4729
_reflns_number_total             5496
_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       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_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         0.687
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5496
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.060
_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)+(0.0380P)²+7.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C31-Cl3 \\sim C31-Cl3A
 with sigma of 0.02
 C31-Cl4 \\sim C31-Cl4A
 with sigma of 0.02
3. Others
 Sof(H31C)=Sof(H31D)=Sof(Cl4A)=Sof(Cl3A)=1-FVAR(1)
 Sof(H31A)=Sof(H31B)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,
 H18B), C31(H31A,H31B), C31(H31C,H31D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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
C1 C 0.15461(8) -0.3546(3) 1.01251(18) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.19148(8) -0.3825(3) 1.01289(19) 0.0250(7) Uani 1 1 d . . . . .
H2 H 0.202805 -0.357146 0.969781 0.030 Uiso 1 1 calc R . . . .
C3 C 0.21124(9) -0.4483(3) 1.0780(2) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.235882 -0.467122 1.078365 0.036 Uiso 1 1 calc R . . . .
C4 C 0.19465(9) -0.4860(3) 1.1419(2) 0.0295(7) Uani 1 1 d . . . . .
H4 H 0.208073 -0.529610 1.185556 0.035 Uiso 1 1 calc R . . . .
C5 C 0.15807(9) -0.4590(3) 1.14105(19) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.146858 -0.485587 1.184070 0.035 Uiso 1 1 calc R . . . .
C6 C 0.13785(9) -0.3930(3) 1.07736(19) 0.0268(7) Uani 1 1 d . . . . .
H6 H 0.113246 -0.374387 1.077645 0.032 Uiso 1 1 calc R . . . .
C7 C 0.09617(8) -0.3825(3) 0.87366(18) 0.0221(7) Uani 1 1 d . . . . .
C8 C 0.06677(9) -0.4350(3) 0.9059(2) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.063295 -0.412032 0.957728 0.033 Uiso 1 1 calc R . . . .
C9 C 0.04299(9) -0.5206(3) 0.8613(2) 0.0304(8) Uani 1 1 d . . . . .
H9 H 0.023266 -0.554520 0.882633 0.037 Uiso 1 1 calc R . . . .
C10 C 0.04834(8) -0.5565(3) 0.7846(2) 0.0284(7) Uani 1 1 d . . . . .
H10 H 0.032263 -0.615019 0.754850 0.034 Uiso 1 1 calc R . . . .
C11 C 0.07713(9) -0.5065(3) 0.7520(2) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.080697 -0.531369 0.700599 0.034 Uiso 1 1 calc R . . . .
C12 C 0.10080(8) -0.4188(3) 0.79619(19) 0.0255(7) Uani 1 1 d . . . . .
H12 H 0.120082 -0.383705 0.773806 0.031 Uiso 1 1 calc R . . . .
C13 C 0.10141(8) -0.1476(3) 0.97178(18) 0.0221(7) Uani 1 1 d . . . . .
H13A H 0.081864 -0.189773 0.994373 0.027 Uiso 1 1 calc R . . . .
H13B H 0.116676 -0.099314 1.014251 0.027 Uiso 1 1 calc R . . . .
C14 C 0.05251(9) 0.0104(3) 0.9185(2) 0.0292(7) Uani 1 1 d . . . . .
H14A H 0.054850 0.038415 0.974244 0.035 Uiso 1 1 calc R . . . .
H14B H 0.031636 -0.047982 0.907395 0.035 Uiso 1 1 calc R . . . .
C15 C 0.04625(9) 0.1281(3) 0.8636(2) 0.0324(8) Uani 1 1 d . . . . .
H15A H 0.021672 0.161672 0.863117 0.039 Uiso 1 1 calc R . . . .
H15B H 0.063567 0.196514 0.883384 0.039 Uiso 1 1 calc R . . . .
C16 C 0.05113(9) 0.0894(3) 0.7793(2) 0.0301(7) Uani 1 1 d . . . . .
H16A H 0.032820 0.025006 0.758089 0.036 Uiso 1 1 calc R . . . .
H16B H 0.048111 0.165241 0.744212 0.036 Uiso 1 1 calc R . . . .
C17 C 0.10340(8) -0.0434(3) 0.84253(18) 0.0219(7) Uani 1 1 d . . . . .
C18 C 0.10554(8) 0.0519(3) 0.71100(18) 0.0235(7) Uani 1 1 d . . . . .
H18A H 0.102008 0.140764 0.691152 0.028 Uiso 1 1 calc R . . . .
H18B H 0.094858 -0.007398 0.668558 0.028 Uiso 1 1 calc R . . . .
C19 C 0.17108(8) -0.0218(3) 0.64759(18) 0.0221(7) Uani 1 1 d . . . . .
C20 C 0.16380(9) -0.1477(3) 0.6162(2) 0.0294(7) Uani 1 1 d . . . . .
H20 H 0.152243 -0.208592 0.644581 0.035 Uiso 1 1 calc R . . . .
C21 C 0.17374(10) -0.1815(3) 0.5431(2) 0.0360(8) Uani 1 1 d . . . . .
H21 H 0.168561 -0.264742 0.521994 0.043 Uiso 1 1 calc R . . . .
C22 C 0.19130(9) -0.0921(3) 0.5015(2) 0.0338(8) Uani 1 1 d . . . . .
H22 H 0.197946 -0.115216 0.452291 0.041 Uiso 1 1 calc R . . . .
C23 C 0.19919(9) 0.0324(3) 0.53240(19) 0.0284(7) Uani 1 1 d . . . . .
H23 H 0.211331 0.091976 0.504245 0.034 Uiso 1 1 calc R . . . .
C24 C 0.18895(8) 0.0679(3) 0.60534(19) 0.0253(7) Uani 1 1 d . . . . .
H24 H 0.194021 0.151507 0.625903 0.030 Uiso 1 1 calc R . . . .
C25 C 0.17709(8) 0.1647(3) 0.78152(18) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.21501(9) 0.1743(3) 0.78891(19) 0.0272(7) Uani 1 1 d . . . . .
H26 H 0.228202 0.108479 0.768363 0.033 Uiso 1 1 calc R . . . .
C27 C 0.23330(9) 0.2818(3) 0.8268(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 0.258642 0.288263 0.831135 0.039 Uiso 1 1 calc R . . . .
C28 C 0.21376(9) 0.3787(3) 0.8580(2) 0.0334(8) Uani 1 1 d . . . . .
H28 H 0.226009 0.450737 0.883201 0.040 Uiso 1 1 calc R . . . .
C29 C 0.17601(9) 0.3696(3) 0.8521(2) 0.0321(8) Uani 1 1 d . . . . .
H29 H 0.163028 0.434383 0.874195 0.039 Uiso 1 1 calc R . . . .
C30 C 0.15762(9) 0.2632(3) 0.81309(19) 0.0266(7) Uani 1 1 d . . . . .
H30 H 0.132240 0.257855 0.808044 0.032 Uiso 1 1 calc R . . . .
C31 C 0.03340(11) -0.3265(4) 0.5824(3) 0.0501(11) Uani 1 1 d D . . . .
H31A H 0.029536 -0.418976 0.590751 0.060 Uiso 0.45(7) 1 calc R . P A 1
H31B H 0.016448 -0.300545 0.534772 0.060 Uiso 0.45(7) 1 calc R . P A 1
H31C H 0.031929 -0.416701 0.599439 0.060 Uiso 0.55(7) 1 calc R . P A 2
H31D H 0.015247 -0.312170 0.534646 0.060 Uiso 0.55(7) 1 calc R . P A 2
N1 N 0.08624(7) -0.0598(2) 0.90584(15) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.08813(7) 0.0343(2) 0.78226(15) 0.0223(6) Uani 1 1 d . . . . .
P1 P 0.12865(2) -0.26882(7) 0.92761(5) 0.01902(17) Uani 1 1 d . . . . .
P2 P 0.15465(2) 0.01734(7) 0.74051(5) 0.01954(17) Uani 1 1 d . . . . .
Cl1 Cl 0.20495(2) -0.24603(8) 0.82167(5) 0.03119(19) Uani 1 1 d . . . . .
Cl2 Cl 0.03917(2) -0.28541(7) 1.08902(5) 0.02727(18) Uani 1 1 d . . . . .
Cl3 Cl 0.0781(3) -0.3065(17) 0.5617(6) 0.048(3) Uani 0.45(7) 1 d D . P A 1
Cl4 Cl 0.0216(5) -0.2410(12) 0.6656(7) 0.069(3) Uani 0.45(7) 1 d D . P A 1
Pd1 Pd 0.15058(2) -0.13742(2) 0.83574(2) 0.01824(8) Uani 1 1 d . . . . .
Cl4A Cl 0.0265(7) -0.218(3) 0.6608(9) 0.092(3) Uani 0.55(7) 1 d D . P A 2
Cl3A Cl 0.0774(3) -0.290(2) 0.5633(7) 0.075(3) Uani 0.55(7) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(4) . ?
C1 C6 1.394(4) . ?
C1 P1 1.812(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(4) . ?
C7 C12 1.390(4) . ?
C7 P1 1.806(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N1 1.465(4) . ?
C13 P1 1.829(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(4) . ?
C14 N1 1.483(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.509(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.473(4) . ?
C17 N1 1.334(4) . ?
C17 N2 1.338(4) . ?
C17 Pd1 2.011(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N2 1.459(4) . ?
C18 P2 1.837(3) . ?
C19 C20 1.401(4) . ?
C19 C24 1.390(4) . ?
C19 P2 1.809(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 C30 1.392(4) . ?
C25 P2 1.803(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 Cl3 1.754(9) . ?
C31 Cl4 1.762(11) . ?
C31 Cl4A 1.775(9) . ?
C31 Cl3A 1.749(9) . ?
P1 Pd1 2.2912(8) . ?
P2 Pd1 2.2726(8) . ?
Cl1 Pd1 2.3415(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.8(3) . . ?
C2 C1 P1 119.8(2) . . ?
C6 C1 P1 120.4(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 123.3(2) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 P1 118.0(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
H13A C13 H13B 108.7 . . ?
N1 C13 H13A 110.5 . . ?
N1 C13 H13B 110.5 . . ?
N1 C13 P1 106.11(19) . . ?
P1 C13 H13A 110.5 . . ?
P1 C13 H13B 110.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C15 110.4(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.5(3) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
N2 C16 C15 108.7(3) . . ?
N2 C16 H16A 110.0 . . ?
N2 C16 H16B 110.0 . . ?
N1 C17 N2 118.8(3) . . ?
N1 C17 Pd1 120.9(2) . . ?
N2 C17 Pd1 120.3(2) . . ?
H18A C18 H18B 108.5 . . ?
N2 C18 H18A 110.2 . . ?
N2 C18 H18B 110.2 . . ?
N2 C18 P2 107.6(2) . . ?
P2 C18 H18A 110.2 . . ?
P2 C18 H18B 110.2 . . ?
C20 C19 P2 117.2(2) . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 P2 123.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 119.4(3) . . ?
C26 C25 P2 119.2(2) . . ?
C30 C25 P2 121.1(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
H31A C31 H31B 107.2 . . ?
H31C C31 H31D 108.9 . . ?
Cl3 C31 H31A 108.0 . . ?
Cl3 C31 H31B 108.0 . . ?
Cl3 C31 Cl4 117.4(8) . . ?
Cl4 C31 H31A 108.0 . . ?
Cl4 C31 H31B 108.0 . . ?
Cl4A C31 H31C 110.9 . . ?
Cl4A C31 H31D 110.9 . . ?
Cl3A C31 H31C 110.9 . . ?
Cl3A C31 H31D 110.9 . . ?
Cl3A C31 Cl4A 104.5(15) . . ?
C13 N1 C14 114.6(2) . . ?
C17 N1 C13 120.4(2) . . ?
C17 N1 C14 124.9(2) . . ?
C17 N2 C16 121.9(3) . . ?
C17 N2 C18 120.4(2) . . ?
C18 N2 C16 117.1(2) . . ?
C1 P1 C13 105.38(14) . . ?
C1 P1 Pd1 127.90(10) . . ?
C7 P1 C1 107.94(13) . . ?
C7 P1 C13 105.97(14) . . ?
C7 P1 Pd1 108.57(10) . . ?
C13 P1 Pd1 98.81(10) . . ?
C18 P2 Pd1 98.58(10) . . ?
C19 P2 C18 105.34(14) . . ?
C19 P2 Pd1 121.53(10) . . ?
C25 P2 C18 108.42(14) . . ?
C25 P2 C19 108.45(14) . . ?
C25 P2 Pd1 113.09(10) . . ?
C17 Pd1 P1 80.67(9) . . ?
C17 Pd1 P2 82.15(9) . . ?
C17 Pd1 Cl1 177.49(9) . . ?
P1 Pd1 Cl1 101.09(3) . . ?
P2 Pd1 P1 162.47(3) . . ?
P2 Pd1 Cl1 95.97(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C1 P1 C7 110.4(2) . . . . ?
C2 C1 P1 C13 -136.7(2) . . . . ?
C2 C1 P1 Pd1 -22.1(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C6 C1 P1 C7 -69.4(3) . . . . ?
C6 C1 P1 C13 43.5(3) . . . . ?
C6 C1 P1 Pd1 158.1(2) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C8 C7 P1 C1 66.7(3) . . . . ?
C8 C7 P1 C13 -45.8(3) . . . . ?
C8 C7 P1 Pd1 -151.1(2) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C11 C12 C7 1.1(5) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
C12 C7 P1 C1 -113.4(2) . . . . ?
C12 C7 P1 C13 134.1(2) . . . . ?
C12 C7 P1 Pd1 28.8(3) . . . . ?
C14 C15 C16 N2 -57.3(3) . . . . ?
C15 C14 N1 C13 161.1(3) . . . . ?
C15 C14 N1 C17 -15.9(4) . . . . ?
C15 C16 N2 C17 39.2(4) . . . . ?
C15 C16 N2 C18 -149.6(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C19 C24 C23 0.4(4) . . . . ?
C20 C19 P2 C18 -78.8(3) . . . . ?
C20 C19 P2 C25 165.3(2) . . . . ?
C20 C19 P2 Pd1 31.7(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 C19 0.5(5) . . . . ?
C24 C19 C20 C21 -1.1(5) . . . . ?
C24 C19 P2 C18 98.6(3) . . . . ?
C24 C19 P2 C25 -17.3(3) . . . . ?
C24 C19 P2 Pd1 -150.9(2) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
C26 C25 P2 C18 -163.5(2) . . . . ?
C26 C25 P2 C19 -49.6(3) . . . . ?
C26 C25 P2 Pd1 88.2(2) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C25 1.4(5) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
C30 C25 P2 C18 22.9(3) . . . . ?
C30 C25 P2 C19 136.8(3) . . . . ?
C30 C25 P2 Pd1 -85.4(3) . . . . ?
N1 C13 P1 C1 168.45(19) . . . . ?
N1 C13 P1 C7 -77.3(2) . . . . ?
N1 C13 P1 Pd1 35.0(2) . . . . ?
N1 C14 C15 C16 46.5(4) . . . . ?
N1 C17 N2 C16 -7.4(4) . . . . ?
N1 C17 N2 C18 -178.3(3) . . . . ?
N2 C17 N1 C13 177.9(3) . . . . ?
N2 C17 N1 C14 -5.2(4) . . . . ?
N2 C18 P2 C19 158.5(2) . . . . ?
N2 C18 P2 C25 -85.6(2) . . . . ?
N2 C18 P2 Pd1 32.3(2) . . . . ?
P1 C1 C2 C3 -179.9(2) . . . . ?
P1 C1 C6 C5 179.5(2) . . . . ?
P1 C7 C8 C9 179.7(2) . . . . ?
P1 C7 C12 C11 179.3(2) . . . . ?
P1 C13 N1 C14 156.6(2) . . . . ?
P1 C13 N1 C17 -26.3(3) . . . . ?
P2 C18 N2 C16 164.3(2) . . . . ?
P2 C18 N2 C17 -24.4(3) . . . . ?
P2 C19 C20 C21 176.3(3) . . . . ?
P2 C19 C24 C23 -176.9(2) . . . . ?
P2 C25 C26 C27 -174.3(2) . . . . ?
P2 C25 C30 C29 173.1(2) . . . . ?
Pd1 C17 N1 C13 -0.4(4) . . . . ?
Pd1 C17 N1 C14 176.5(2) . . . . ?
Pd1 C17 N2 C16 170.9(2) . . . . ?
Pd1 C17 N2 C18 -0.1(4) . . . . ?

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

data_PCP-NiCl2
_database_code_depnum_ccdc_archive 'CCDC 1862879'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-06-23
_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         'C30 H30 Cl N2 Ni P2, 1.5(H2 O), Cl'
_chemical_formula_sum            'C30 H33 Cl2 N2 Ni O1.50 P2'
_chemical_formula_weight         637.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.845(3)
_cell_length_b                   9.0434(10)
_cell_length_c                   23.141(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.366(3)
_cell_angle_gamma                90
_cell_volume                     5918.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5177
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30717
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.440
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Fine focused sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4120
_reflns_number_total             5177
_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       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_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         0.580
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.005
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C16, C15, C15A, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H14C)=Sof(H14D)=Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H16A)=Sof(H16B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C14(H14C,H14D), C15(H15A,H15B), C16(H16A,
 H16B), C16(H16C,H16D), C18(H18A,H18B), C15A(H15C,H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32510(9) 0.5172(3) 0.12774(11) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.28587(9) 0.5034(3) 0.08181(11) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.279216 0.413086 0.062761 0.025 Uiso 1 1 calc R . . . .
C3 C 0.25677(10) 0.6245(3) 0.06454(13) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.230278 0.614595 0.034536 0.030 Uiso 1 1 calc R . . . .
C4 C 0.26723(10) 0.7598(3) 0.09201(13) 0.0256(7) Uani 1 1 d . . . . .
H4 H 0.247990 0.841150 0.080036 0.031 Uiso 1 1 calc R . . . .
C5 C 0.30633(10) 0.7744(3) 0.13731(12) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.313359 0.865705 0.155398 0.029 Uiso 1 1 calc R . . . .
C6 C 0.33495(9) 0.6537(3) 0.15578(12) 0.0214(6) Uani 1 1 d . . . . .
H6 H 0.360712 0.663489 0.186799 0.026 Uiso 1 1 calc R . . . .
C7 C 0.33975(10) 0.2606(3) 0.20673(12) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.36233(13) 0.1298(3) 0.22877(13) 0.0424(9) Uani 1 1 d . . . . .
H8 H 0.389117 0.097520 0.215752 0.051 Uiso 1 1 calc R . . . .
C9 C 0.34447(17) 0.0490(4) 0.27011(15) 0.0606(12) Uani 1 1 d . . . . .
H9 H 0.359664 -0.037379 0.285326 0.073 Uiso 1 1 calc R . . . .
C10 C 0.30461(16) 0.0946(5) 0.28893(15) 0.0651(14) Uani 1 1 d . . . . .
H10 H 0.292628 0.038484 0.316327 0.078 Uiso 1 1 calc R . . . .
C11 C 0.28222(13) 0.2241(5) 0.26714(15) 0.0526(11) Uani 1 1 d . . . . .
H11 H 0.255473 0.255629 0.280428 0.063 Uiso 1 1 calc R . . . .
C12 C 0.29947(11) 0.3071(3) 0.22557(12) 0.0318(7) Uani 1 1 d . . . . .
H12 H 0.284092 0.393252 0.210477 0.038 Uiso 1 1 calc R . . . .
C13 C 0.42187(9) 0.4158(3) 0.18086(12) 0.0227(6) Uani 1 1 d . . . . .
H13A H 0.421756 0.518931 0.192335 0.027 Uiso 1 1 calc R . . . .
H13B H 0.434611 0.357383 0.215509 0.027 Uiso 1 1 calc R . . . .
C17 C 0.43613(9) 0.3005(3) 0.09080(12) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.49810(10) 0.4630(3) 0.15045(13) 0.0299(7) Uani 1 1 d D U . . .
H14A H 0.517735 0.407069 0.181802 0.036 Uiso 0.893(6) 1 calc R . . A 1
H14B H 0.495672 0.563461 0.164210 0.036 Uiso 0.893(6) 1 calc R . . A 1
H14C H 0.506065 0.483608 0.192370 0.036 Uiso 0.107(6) 1 calc R . . A 2
H14D H 0.498240 0.555743 0.129444 0.036 Uiso 0.107(6) 1 calc R . . A 2
C15 C 0.52044(12) 0.4636(4) 0.09677(16) 0.0341(10) Uani 0.893(6) 1 d D U . A 1
H15A H 0.504519 0.535215 0.068444 0.041 Uiso 0.893(6) 1 calc R . . A 1
H15B H 0.553417 0.492127 0.107959 0.041 Uiso 0.893(6) 1 calc R . . A 1
C16 C 0.51686(10) 0.3133(3) 0.06944(13) 0.0284(7) Uani 1 1 d D U . . .
H16A H 0.529526 0.315185 0.033602 0.034 Uiso 0.893(6) 1 calc R . . A 1
H16B H 0.535113 0.243086 0.096422 0.034 Uiso 0.893(6) 1 calc R . . A 1
H16C H 0.521124 0.395751 0.044179 0.034 Uiso 0.107(6) 1 calc R . . A 2
H16D H 0.536106 0.232084 0.060158 0.034 Uiso 0.107(6) 1 calc R . . A 2
C18 C 0.45690(9) 0.1458(3) 0.01391(12) 0.0201(6) Uani 1 1 d . . . . .
H18A H 0.473092 0.056896 0.030482 0.024 Uiso 1 1 calc R . . . .
H18B H 0.467498 0.169924 -0.022223 0.024 Uiso 1 1 calc R . . . .
C19 C 0.38483(9) -0.0798(3) -0.01350(12) 0.0204(6) Uani 1 1 d . . . . .
C20 C 0.39526(11) -0.1739(3) 0.03499(13) 0.0299(7) Uani 1 1 d . . . . .
H20 H 0.405807 -0.135256 0.072520 0.036 Uiso 1 1 calc R . . . .
C21 C 0.38985(11) -0.3259(3) 0.02708(15) 0.0370(8) Uani 1 1 d . . . . .
H21 H 0.397582 -0.389264 0.059171 0.044 Uiso 1 1 calc R . . . .
C22 C 0.37290(10) -0.3826(3) -0.02875(16) 0.0375(8) Uani 1 1 d . . . . .
H22 H 0.368622 -0.484050 -0.033871 0.045 Uiso 1 1 calc R . . . .
C23 C 0.36238(11) -0.2898(3) -0.07658(16) 0.0367(8) Uani 1 1 d . . . . .
H23 H 0.351165 -0.328455 -0.113955 0.044 Uiso 1 1 calc R . . . .
C24 C 0.36850(10) -0.1380(3) -0.06905(13) 0.0287(7) Uani 1 1 d . . . . .
H24 H 0.361600 -0.075371 -0.101496 0.034 Uiso 1 1 calc R . . . .
C25 C 0.36727(9) 0.2112(2) -0.06942(11) 0.0179(6) Uani 1 1 d . . . . .
C26 C 0.39328(10) 0.2371(3) -0.11337(12) 0.0221(6) Uani 1 1 d . . . . .
H26 H 0.424252 0.203355 -0.108779 0.027 Uiso 1 1 calc R . . . .
C27 C 0.37247(10) 0.3140(3) -0.16425(12) 0.0245(6) Uani 1 1 d . . . . .
H27 H 0.389758 0.332195 -0.193447 0.029 Uiso 1 1 calc R . . . .
C28 C 0.32645(10) 0.3630(3) -0.17139(12) 0.0246(6) Uani 1 1 d . . . . .
H28 H 0.312948 0.414680 -0.205272 0.030 Uiso 1 1 calc R . . . .
C29 C 0.30008(10) 0.3356(3) -0.12836(12) 0.0241(6) Uani 1 1 d . . . . .
H29 H 0.268879 0.367582 -0.133666 0.029 Uiso 1 1 calc R . . . .
C30 C 0.32053(9) 0.2605(3) -0.07744(12) 0.0200(6) Uani 1 1 d . . . . .
H30 H 0.303005 0.242769 -0.048441 0.024 Uiso 1 1 calc R . . . .
N1 N 0.46695(8) 0.2680(2) 0.05583(10) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.45046(8) 0.3957(2) 0.13573(10) 0.0212(5) Uani 1 1 d . . . . .
O1 O 0.43822(9) -0.2142(3) 0.23406(12) 0.0480(7) Uani 1 1 d . . . . .
H1A H 0.4501(14) -0.188(5) 0.2669(18) 0.072 Uiso 1 1 d R . . . .
H1B H 0.4494(16) -0.179(5) 0.2120(19) 0.072 Uiso 1 1 d R . . . .
O2 O 0.500000 0.1668(3) 0.250000 0.0465(9) Uani 1 2 d S T P . .
H2A H 0.5008(14) 0.114(4) 0.2180(16) 0.070 Uiso 1 1 d R . . . .
P1 P 0.36189(2) 0.35487(7) 0.14855(3) 0.01823(17) Uani 1 1 d . . . . .
P2 P 0.39289(2) 0.11729(7) -0.00098(3) 0.01658(16) Uani 1 1 d . . . . .
Cl1 Cl 0.30425(2) 0.11687(6) 0.06156(3) 0.02101(16) Uani 1 1 d . . . . .
Cl2 Cl 0.49964(3) -0.07153(9) 0.14463(4) 0.0401(2) Uani 1 1 d . . . . .
Ni1 Ni 0.37412(2) 0.21978(3) 0.07584(2) 0.01615(11) Uani 1 1 d . . . . .
C15A C 0.5347(7) 0.359(2) 0.1336(8) 0.026(5) Uani 0.107(6) 1 d D U . A 2
H15C H 0.538530 0.272260 0.158907 0.031 Uiso 0.107(6) 1 calc R . . A 2
H15D H 0.565050 0.408126 0.137832 0.031 Uiso 0.107(6) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(4) . ?
C1 C6 1.398(4) . ?
C1 P1 1.820(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(4) . ?
C7 C12 1.384(4) . ?
C7 P1 1.813(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N2 1.464(3) . ?
C13 P1 1.829(3) . ?
C17 N1 1.347(3) . ?
C17 N2 1.350(3) . ?
C17 Ni1 1.900(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.508(4) . ?
C14 N2 1.480(3) . ?
C14 C15A 1.523(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.494(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 N1 1.470(3) . ?
C16 C15A 1.529(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N1 1.461(3) . ?
C18 P2 1.828(3) . ?
C19 C20 1.393(4) . ?
C19 C24 1.383(4) . ?
C19 P2 1.813(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(4) . ?
C25 C30 1.397(4) . ?
C25 P2 1.821(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9300 . ?
O1 H1A 0.81(4) . ?
O1 H1B 0.73(4) . ?
O2 H2A 0.89(3) . ?
O2 H2A 0.89(3) 2_655 ?
P1 Ni1 2.1638(7) . ?
P2 Ni1 2.1661(7) . ?
Cl1 Ni1 2.1850(7) . ?
C15A H15C 0.9700 . ?
C15A H15D 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
C2 C1 C6 119.5(2) . . ?
C2 C1 P1 118.18(19) . . ?
C6 C1 P1 122.4(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 117.5(2) . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 P1 122.1(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
H13A C13 H13B 108.6 . . ?
N2 C13 H13A 110.3 . . ?
N2 C13 H13B 110.3 . . ?
N2 C13 P1 106.95(17) . . ?
P1 C13 H13A 110.3 . . ?
P1 C13 H13B 110.3 . . ?
N1 C17 N2 117.6(2) . . ?
N1 C17 Ni1 121.04(19) . . ?
N2 C17 Ni1 121.31(19) . . ?
H14A C14 H14B 108.2 . . ?
H14C C14 H14D 108.1 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
N2 C14 H14C 109.6 . . ?
N2 C14 H14D 109.6 . . ?
N2 C14 C15 109.9(2) . . ?
N2 C14 C15A 110.2(8) . . ?
C15A C14 H14C 109.6 . . ?
C15A C14 H14D 109.6 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.9(3) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
H16C C16 H16D 107.6 . . ?
N1 C16 C15 109.1(2) . . ?
N1 C16 H16A 109.9 . . ?
N1 C16 H16B 109.9 . . ?
N1 C16 H16C 108.7 . . ?
N1 C16 H16D 108.7 . . ?
N1 C16 C15A 114.3(8) . . ?
C15A C16 H16C 108.7 . . ?
C15A C16 H16D 108.7 . . ?
H18A C18 H18B 108.6 . . ?
N1 C18 H18A 110.3 . . ?
N1 C18 H18B 110.3 . . ?
N1 C18 P2 107.01(16) . . ?
P2 C18 H18A 110.3 . . ?
P2 C18 H18B 110.3 . . ?
C20 C19 P2 118.1(2) . . ?
C24 C19 C20 119.7(2) . . ?
C24 C19 P2 122.1(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.2(3) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P2 121.8(2) . . ?
C30 C25 C26 119.5(2) . . ?
C30 C25 P2 118.68(19) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C17 N1 C16 123.0(2) . . ?
C17 N1 C18 119.7(2) . . ?
C18 N1 C16 114.3(2) . . ?
C13 N2 C14 114.4(2) . . ?
C17 N2 C13 119.9(2) . . ?
C17 N2 C14 124.7(2) . . ?
H1A O1 H1B 112(4) . . ?
H2A O2 H2A 114(5) . 2_655 ?
C1 P1 C13 108.70(12) . . ?
C1 P1 Ni1 115.19(9) . . ?
C7 P1 C1 107.65(12) . . ?
C7 P1 C13 106.34(13) . . ?
C7 P1 Ni1 116.58(9) . . ?
C13 P1 Ni1 101.65(8) . . ?
C18 P2 Ni1 101.04(8) . . ?
C19 P2 C18 105.17(12) . . ?
C19 P2 C25 107.58(12) . . ?
C19 P2 Ni1 120.45(9) . . ?
C25 P2 C18 108.66(12) . . ?
C25 P2 Ni1 112.97(8) . . ?
C17 Ni1 P1 86.17(8) . . ?
C17 Ni1 P2 86.29(8) . . ?
C17 Ni1 Cl1 176.96(8) . . ?
P1 Ni1 P2 170.13(3) . . ?
P1 Ni1 Cl1 94.09(3) . . ?
P2 Ni1 Cl1 93.78(3) . . ?
C14 C15A C16 107.3(11) . . ?
C14 C15A H15C 110.3 . . ?
C14 C15A H15D 110.3 . . ?
C16 C15A H15C 110.3 . . ?
C16 C15A H15D 110.3 . . ?
H15C C15A H15D 108.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl2 0.81(4) 2.50(4) 3.282(3) 166(4) 2_655 yes
O1 H1B Cl2 0.73(4) 2.52(4) 3.245(3) 172(5) . yes
O2 H2A Cl2 0.89(3) 2.38(3) 3.253(2) 168(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 P1 C7 -92.0(2) . . . . ?
C2 C1 P1 C13 153.23(19) . . . . ?
C2 C1 P1 Ni1 40.0(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C1 P1 C7 88.4(2) . . . . ?
C6 C1 P1 C13 -26.4(2) . . . . ?
C6 C1 P1 Ni1 -139.64(18) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
C8 C7 P1 C1 178.6(2) . . . . ?
C8 C7 P1 C13 -65.0(3) . . . . ?
C8 C7 P1 Ni1 47.4(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C12 C7 C8 C9 -1.0(5) . . . . ?
C12 C7 P1 C1 4.4(3) . . . . ?
C12 C7 P1 C13 120.7(2) . . . . ?
C12 C7 P1 Ni1 -126.8(2) . . . . ?
C14 C15 C16 N1 56.1(3) . . . . ?
C15 C14 N2 C13 -168.4(2) . . . . ?
C15 C14 N2 C17 23.5(4) . . . . ?
C15 C16 N1 C17 -37.0(4) . . . . ?
C15 C16 N1 C18 162.7(2) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C19 P2 C18 73.7(2) . . . . ?
C20 C19 P2 C25 -170.6(2) . . . . ?
C20 C19 P2 Ni1 -39.2(2) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 0.9(4) . . . . ?
C24 C19 P2 C18 -106.8(2) . . . . ?
C24 C19 P2 C25 8.9(3) . . . . ?
C24 C19 P2 Ni1 140.3(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C25 C30 C29 -0.5(4) . . . . ?
C26 C25 P2 C18 26.2(2) . . . . ?
C26 C25 P2 C19 -87.1(2) . . . . ?
C26 C25 P2 Ni1 137.49(18) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C30 C25 C26 C27 1.0(4) . . . . ?
C30 C25 P2 C18 -152.70(19) . . . . ?
C30 C25 P2 C19 93.9(2) . . . . ?
C30 C25 P2 Ni1 -41.4(2) . . . . ?
N1 C17 N2 C13 -169.6(2) . . . . ?
N1 C17 N2 C14 -2.1(4) . . . . ?
N1 C17 Ni1 P1 -176.0(2) . . . . ?
N1 C17 Ni1 P2 -2.36(19) . . . . ?
N1 C16 C15A C14 -47.0(16) . . . . ?
N1 C18 P2 C19 -147.13(17) . . . . ?
N1 C18 P2 C25 97.91(18) . . . . ?
N1 C18 P2 Ni1 -21.13(18) . . . . ?
N2 C13 P1 C1 -102.68(18) . . . . ?
N2 C13 P1 C7 141.67(17) . . . . ?
N2 C13 P1 Ni1 19.22(18) . . . . ?
N2 C17 N1 C16 9.2(4) . . . . ?
N2 C17 N1 C18 168.5(2) . . . . ?
N2 C17 Ni1 P1 2.10(19) . . . . ?
N2 C17 Ni1 P2 175.7(2) . . . . ?
N2 C14 C15 C16 -49.8(3) . . . . ?
N2 C14 C15A C16 51.6(15) . . . . ?
P1 C1 C2 C3 179.91(19) . . . . ?
P1 C1 C6 C5 178.63(19) . . . . ?
P1 C7 C8 C9 -175.4(2) . . . . ?
P1 C7 C12 C11 175.2(2) . . . . ?
P1 C13 N2 C17 -21.2(3) . . . . ?
P1 C13 N2 C14 170.06(18) . . . . ?
P2 C18 N1 C17 23.4(3) . . . . ?
P2 C18 N1 C16 -175.69(18) . . . . ?
P2 C19 C20 C21 -179.5(2) . . . . ?
P2 C19 C24 C23 -179.3(2) . . . . ?
P2 C25 C26 C27 -177.87(19) . . . . ?
P2 C25 C30 C29 178.44(19) . . . . ?
Ni1 C17 N1 C16 -172.61(19) . . . . ?
Ni1 C17 N1 C18 -13.4(3) . . . . ?
Ni1 C17 N2 C13 12.2(3) . . . . ?
Ni1 C17 N2 C14 179.8(2) . . . . ?
C15A C14 N2 C13 137.8(9) . . . . ?
C15A C14 N2 C17 -30.3(9) . . . . ?
C15A C16 N1 C17 17.3(9) . . . . ?
C15A C16 N1 C18 -143.0(9) . . . . ?

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

data_PCP-PdBF4
_database_code_depnum_ccdc_archive 'CCDC 1862878'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_PCP-PdBF4           
;
PROBLEM: Large Average Ueq of Residue Including        F3      0.166 Check 
RESPONSE: This is due to the disordered BF4 ion.
;
_vrf_PLAT910_PCP-PdBF4           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These statistics are acceptable given the size of 
the molecule and of the unit cell.
;
# end Validation Reply Form
_audit_creation_date             2018-06-23
_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         'C30 H30 Cl N2 P2 Pd, B0.7 F2.8, 0.3(Cl)'
_chemical_formula_sum            'C30 H30 B0.70 Cl1.30 F2.80 N2 P2 Pd'
_chemical_formula_weight         693.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 '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                   9.4114(14)
_cell_length_b                   12.154(2)
_cell_length_c                   15.368(2)
_cell_angle_alpha                70.883(8)
_cell_angle_beta                 88.024(8)
_cell_angle_gamma                71.058(7)
_cell_volume                     1566.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.371
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0644 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12684
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.371
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Apex3 D8 venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4597
_reflns_number_total             5481
_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       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_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         0.737
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.060
_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)+(0.0523P)²+1.1423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1-B2 \\sim F1A-B2
 with sigma of 0.02
 F2-B2 \\sim F2A-B2
 with sigma of 0.02
 F3-B2 \\sim F3A-B2
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3, F2, F1, F5, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F2A, F3A, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: F1(0.35) F2(0.35) F3(0.7) F5(0.35) B2(0.7) F1A(0.35) F2A(0.35)
 F3A(0.35) Cl0A(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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
C1 C -0.2938(5) 0.8572(4) 0.8599(3) 0.0541(10) Uani 1 1 d . . . . .
C2 C -0.1774(5) 0.7925(4) 0.9294(3) 0.0634(11) Uani 1 1 d . . . . .
H2 H -0.116628 0.710363 0.935701 0.076 Uiso 1 1 calc R . . . .
C3 C -0.1500(7) 0.8489(5) 0.9900(4) 0.0834(15) Uani 1 1 d . . . . .
H3 H -0.070197 0.805667 1.037444 0.100 Uiso 1 1 calc R . . . .
C4 C -0.2388(9) 0.9666(6) 0.9807(4) 0.099(2) Uani 1 1 d . . . . .
H4 H -0.219232 1.005140 1.021412 0.119 Uiso 1 1 calc R . . . .
C5 C -0.3576(7) 1.0311(5) 0.9123(4) 0.0887(17) Uani 1 1 d . . . . .
H5 H -0.420831 1.111780 0.907993 0.106 Uiso 1 1 calc R . . . .
C6 C -0.3824(5) 0.9773(4) 0.8514(4) 0.0703(13) Uani 1 1 d . . . . .
H6 H -0.460642 1.022234 0.803088 0.084 Uiso 1 1 calc R . . . .
C7 C -0.5175(4) 0.7823(3) 0.7904(3) 0.0546(10) Uani 1 1 d . . . . .
C8 C -0.5806(5) 0.7733(4) 0.8727(4) 0.0642(12) Uani 1 1 d . . . . .
H8 H -0.527479 0.775441 0.923220 0.077 Uiso 1 1 calc R . . . .
C9 C -0.7238(7) 0.7609(5) 0.8826(5) 0.0929(19) Uani 1 1 d . . . . .
H9 H -0.768821 0.755217 0.939469 0.111 Uiso 1 1 calc R . . . .
C10 C -0.7988(7) 0.7570(5) 0.8079(8) 0.115(3) Uani 1 1 d . . . . .
H10 H -0.894920 0.746829 0.814403 0.139 Uiso 1 1 calc R . . . .
C11 C -0.7367(7) 0.7676(6) 0.7262(6) 0.107(2) Uani 1 1 d . . . . .
H11 H -0.790615 0.768166 0.674845 0.128 Uiso 1 1 calc R . . . .
C12 C -0.5964(6) 0.7776(5) 0.7180(4) 0.0827(15) Uani 1 1 d . . . . .
H12 H -0.551575 0.781322 0.661251 0.099 Uiso 1 1 calc R . . . .
C13 C -0.3265(6) 0.8974(4) 0.6657(3) 0.0713(13) Uani 1 1 d . . . . .
H13A H -0.427458 0.928783 0.632471 0.086 Uiso 1 1 calc R . . . .
H13B H -0.304426 0.968281 0.673090 0.086 Uiso 1 1 calc R . . . .
C14 C -0.2132(7) 0.9255(5) 0.5171(3) 0.0846(16) Uani 1 1 d . . . . .
H14A H -0.229834 1.009795 0.518108 0.102 Uiso 1 1 calc R . . . .
H14B H -0.294813 0.929251 0.476183 0.102 Uiso 1 1 calc R . . . .
C15 C -0.0624(8) 0.8777(5) 0.4813(4) 0.0944(18) Uani 1 1 d . . . . .
H15A H -0.062114 0.929030 0.416243 0.113 Uiso 1 1 calc R . . . .
H15B H 0.018184 0.882115 0.518376 0.113 Uiso 1 1 calc R . . . .
C16 C -0.0341(8) 0.7462(5) 0.4875(3) 0.0922(18) Uani 1 1 d . . . . .
H16A H -0.109216 0.742588 0.445930 0.111 Uiso 1 1 calc R . . . .
H16B H 0.067595 0.711625 0.468265 0.111 Uiso 1 1 calc R . . . .
C17 C -0.1363(4) 0.7205(4) 0.6413(3) 0.0474(9) Uani 1 1 d . . . . .
C18 C 0.0183(5) 0.5409(4) 0.6049(3) 0.0552(10) Uani 1 1 d . . . . .
H18A H 0.116846 0.519439 0.578392 0.066 Uiso 1 1 calc R . . . .
H18B H -0.049958 0.510993 0.578277 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0352(4) 0.3164(3) 0.7501(3) 0.0467(9) Uani 1 1 d . . . . .
C20 C -0.1043(5) 0.3029(5) 0.7516(5) 0.0862(18) Uani 1 1 d . . . . .
H20 H -0.192593 0.371601 0.745978 0.103 Uiso 1 1 calc R . . . .
C21 C -0.1158(7) 0.1884(6) 0.7613(5) 0.108(2) Uani 1 1 d . . . . .
H21 H -0.212759 0.180352 0.760422 0.130 Uiso 1 1 calc R . . . .
C22 C 0.0059(7) 0.0898(5) 0.7719(4) 0.0853(16) Uani 1 1 d . . . . .
H22 H -0.003913 0.011528 0.781009 0.102 Uiso 1 1 calc R . . . .
C23 C 0.1440(7) 0.1022(4) 0.7697(4) 0.0781(15) Uani 1 1 d . . . . .
H23 H 0.231220 0.032464 0.775563 0.094 Uiso 1 1 calc R . . . .
C24 C 0.1597(5) 0.2157(4) 0.7588(3) 0.0633(12) Uani 1 1 d . . . . .
H24 H 0.257266 0.223186 0.757370 0.076 Uiso 1 1 calc R . . . .
C25 C 0.2279(4) 0.4537(4) 0.7706(3) 0.0478(9) Uani 1 1 d . . . . .
C26 C 0.3461(5) 0.4486(6) 0.7152(4) 0.0893(18) Uani 1 1 d . . . . .
H26 H 0.333266 0.449667 0.653839 0.107 Uiso 1 1 calc R . . . .
C27 C 0.4831(6) 0.4420(7) 0.7492(5) 0.114(2) Uani 1 1 d . . . . .
H27 H 0.563681 0.441625 0.710202 0.136 Uiso 1 1 calc R . . . .
C28 C 0.5047(5) 0.4359(6) 0.8380(5) 0.0907(18) Uani 1 1 d . . . . .
H28 H 0.600640 0.429433 0.860872 0.109 Uiso 1 1 calc R . . . .
C29 C 0.3888(5) 0.4391(4) 0.8943(3) 0.0667(12) Uani 1 1 d . . . . .
H29 H 0.404271 0.434718 0.956292 0.080 Uiso 1 1 calc R . . . .
C30 C 0.2489(4) 0.4487(4) 0.8609(3) 0.0517(10) Uani 1 1 d . . . . .
H30 H 0.167813 0.451841 0.899589 0.062 Uiso 1 1 calc R . . . .
N1 N -0.2150(4) 0.8412(3) 0.6121(2) 0.0560(9) Uani 1 1 d . . . . .
N2 N -0.0454(4) 0.6741(3) 0.5833(2) 0.0550(9) Uani 1 1 d . . . . .
P1 P -0.32645(11) 0.78609(9) 0.77932(7) 0.0478(3) Uani 1 1 d . . . . .
P2 P 0.04230(10) 0.46913(9) 0.73079(7) 0.0411(2) Uani 1 1 d . . . . .
Pd1 Pd -0.14641(3) 0.61302(2) 0.76968(2) 0.03889(11) Uani 1 1 d . . . . .
Cl1 Cl -0.15600(11) 0.48451(9) 0.91917(6) 0.0536(3) Uani 1 1 d . . . . .
F1 F -0.512(3) 0.8268(18) 0.4852(12) 0.213(12) Uani 0.35 1 d D U P A 1
F2 F -0.515(2) 0.7984(16) 0.3602(9) 0.135(6) Uani 0.35 1 d D U P A 1
F3 F -0.3539(11) 0.6593(8) 0.4724(7) 0.219(4) Uani 0.7 1 d D U P A 1
F5 F -0.5607(18) 0.6656(13) 0.4574(13) 0.177(6) Uani 0.35 1 d . U P A 1
B2 B -0.497(2) 0.7588(10) 0.4471(11) 0.124(5) Uani 0.7 1 d D U P . .
F1A F -0.631(2) 0.7789(19) 0.4445(17) 0.216(9) Uani 0.35 1 d D U P A 2
F2A F -0.4409(17) 0.8268(13) 0.3778(9) 0.127(5) Uani 0.35 1 d D U P A 2
F3A F -0.4705(16) 0.8113(17) 0.5121(9) 0.119(5) Uani 0.35 1 d D U P A 2
Cl0A Cl -0.2868(9) 0.4466(9) 0.5505(6) 0.165(3) Uani 0.3 1 d . . P B -1


_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
C1 C2 1.390(6) . ?
C1 C6 1.392(6) . ?
C1 P1 1.809(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(6) . ?
C7 C12 1.385(6) . ?
C7 P1 1.814(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N1 1.445(5) . ?
C13 P1 1.826(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.508(7) . ?
C14 N1 1.487(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N2 1.467(5) . ?
C17 N1 1.337(5) . ?
C17 N2 1.344(5) . ?
C17 Pd1 1.997(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N2 1.456(5) . ?
C18 P2 1.831(4) . ?
C19 C20 1.373(6) . ?
C19 C24 1.365(6) . ?
C19 P2 1.804(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.330(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.354(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(6) . ?
C25 C30 1.387(5) . ?
C25 P2 1.802(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
P1 Pd1 2.2783(10) . ?
P2 Pd1 2.2727(10) . ?
Pd1 Cl1 2.3351(10) . ?
F1 B2 1.132(18) . ?
F2 B2 1.260(18) . ?
F3 B2 1.447(15) . ?
F5 B2 1.41(2) . ?
B2 F1A 1.202(18) . ?
B2 F2A 1.327(17) . ?
B2 F3A 1.414(17) . ?

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
C2 C1 C6 119.8(4) . . ?
C2 C1 P1 119.8(3) . . ?
C6 C1 P1 120.4(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 120.4(4) . . ?
C12 C7 P1 120.4(4) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.7(6) . . ?
C11 C12 H12 119.2 . . ?
H13A C13 H13B 108.1 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 P1 110.8(3) . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
N1 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
N1 C14 C15 108.8(4) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 C14 109.0(5) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C16 C15 108.7(4) . . ?
N2 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
N1 C17 N2 118.4(3) . . ?
N1 C17 Pd1 120.9(3) . . ?
N2 C17 Pd1 120.7(3) . . ?
H18A C18 H18B 108.4 . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
N2 C18 P2 108.0(3) . . ?
P2 C18 H18A 110.1 . . ?
P2 C18 H18B 110.1 . . ?
C20 C19 P2 117.7(3) . . ?
C24 C19 C20 118.6(4) . . ?
C24 C19 P2 123.7(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.1(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.8(4) . . ?
C26 C25 P2 122.8(3) . . ?
C30 C25 P2 117.4(3) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(5) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C13 N1 C14 113.6(3) . . ?
C17 N1 C13 122.5(3) . . ?
C17 N1 C14 123.3(4) . . ?
C17 N2 C16 124.0(4) . . ?
C17 N2 C18 119.8(3) . . ?
C18 N2 C16 114.4(3) . . ?
C1 P1 C7 106.5(2) . . ?
C1 P1 C13 104.4(2) . . ?
C1 P1 Pd1 119.65(14) . . ?
C7 P1 C13 106.5(2) . . ?
C7 P1 Pd1 116.87(13) . . ?
C13 P1 Pd1 101.19(14) . . ?
C18 P2 Pd1 99.46(13) . . ?
C19 P2 C18 103.98(18) . . ?
C19 P2 Pd1 121.30(13) . . ?
C25 P2 C18 108.7(2) . . ?
C25 P2 C19 108.10(18) . . ?
C25 P2 Pd1 113.80(12) . . ?
C17 Pd1 P1 84.19(12) . . ?
C17 Pd1 P2 83.49(12) . . ?
C17 Pd1 Cl1 179.06(12) . . ?
P1 Pd1 Cl1 96.72(4) . . ?
P2 Pd1 P1 167.48(4) . . ?
P2 Pd1 Cl1 95.61(4) . . ?
F1 B2 F2 119.1(17) . . ?
F1 B2 F3 113.3(18) . . ?
F1 B2 F5 131(2) . . ?
F2 B2 F3 106.7(14) . . ?
F2 B2 F5 94.6(15) . . ?
F5 B2 F3 85.6(9) . . ?
F1A B2 F2A 118.6(18) . . ?
F1A B2 F3A 103.9(14) . . ?
F2A B2 F3A 95.3(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C1 C6 C5 -1.4(7) . . . . ?
C2 C1 P1 C7 120.8(3) . . . . ?
C2 C1 P1 C13 -126.8(4) . . . . ?
C2 C1 P1 Pd1 -14.6(4) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C4 C5 C6 C1 2.6(9) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C6 C1 P1 C7 -60.7(4) . . . . ?
C6 C1 P1 C13 51.7(4) . . . . ?
C6 C1 P1 Pd1 163.9(3) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C7 C12 C11 1.9(7) . . . . ?
C8 C7 P1 C1 -29.9(4) . . . . ?
C8 C7 P1 C13 -141.0(4) . . . . ?
C8 C7 P1 Pd1 106.9(3) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C9 C10 C11 C12 2.5(10) . . . . ?
C10 C11 C12 C7 -2.7(9) . . . . ?
C12 C7 C8 C9 -0.7(6) . . . . ?
C12 C7 P1 C1 155.8(4) . . . . ?
C12 C7 P1 C13 44.7(4) . . . . ?
C12 C7 P1 Pd1 -67.4(4) . . . . ?
C14 C15 C16 N2 -55.7(7) . . . . ?
C15 C14 N1 C13 159.0(5) . . . . ?
C15 C14 N1 C17 -29.7(7) . . . . ?
C15 C16 N2 C17 31.1(7) . . . . ?
C15 C16 N2 C18 -164.3(5) . . . . ?
C19 C20 C21 C22 1.9(11) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
C20 C19 P2 C18 -83.9(4) . . . . ?
C20 C19 P2 C25 160.6(4) . . . . ?
C20 C19 P2 Pd1 26.5(4) . . . . ?
C20 C21 C22 C23 -2.6(11) . . . . ?
C21 C22 C23 C24 1.6(9) . . . . ?
C22 C23 C24 C19 -0.1(8) . . . . ?
C24 C19 C20 C21 -0.3(8) . . . . ?
C24 C19 P2 C18 92.9(4) . . . . ?
C24 C19 P2 C25 -22.6(4) . . . . ?
C24 C19 P2 Pd1 -156.7(3) . . . . ?
C25 C26 C27 C28 2.4(11) . . . . ?
C26 C25 C30 C29 0.3(7) . . . . ?
C26 C25 P2 C18 -24.1(5) . . . . ?
C26 C25 P2 C19 88.2(5) . . . . ?
C26 C25 P2 Pd1 -133.9(4) . . . . ?
C26 C27 C28 C29 -1.5(11) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C28 C29 C30 C25 0.7(7) . . . . ?
C30 C25 C26 C27 -1.8(9) . . . . ?
C30 C25 P2 C18 155.0(3) . . . . ?
C30 C25 P2 C19 -92.7(3) . . . . ?
C30 C25 P2 Pd1 45.2(4) . . . . ?
N1 C13 P1 C1 123.4(4) . . . . ?
N1 C13 P1 C7 -124.1(4) . . . . ?
N1 C13 P1 Pd1 -1.4(4) . . . . ?
N1 C14 C15 C16 55.1(6) . . . . ?
N1 C17 N2 C16 -4.0(7) . . . . ?
N1 C17 N2 C18 -167.8(4) . . . . ?
N2 C17 N1 C13 173.8(4) . . . . ?
N2 C17 N1 C14 3.2(6) . . . . ?
N2 C18 P2 C19 154.3(3) . . . . ?
N2 C18 P2 C25 -90.7(3) . . . . ?
N2 C18 P2 Pd1 28.6(3) . . . . ?
P1 C1 C2 C3 178.3(4) . . . . ?
P1 C1 C6 C5 -179.9(4) . . . . ?
P1 C7 C8 C9 -175.1(3) . . . . ?
P1 C7 C12 C11 176.3(4) . . . . ?
P1 C13 N1 C14 177.7(4) . . . . ?
P1 C13 N1 C17 6.3(6) . . . . ?
P2 C18 N2 C16 164.4(4) . . . . ?
P2 C18 N2 C17 -30.3(5) . . . . ?
P2 C19 C20 C21 176.6(5) . . . . ?
P2 C19 C24 C23 -177.3(4) . . . . ?
P2 C25 C26 C27 177.3(5) . . . . ?
P2 C25 C30 C29 -178.9(3) . . . . ?
Pd1 C17 N1 C13 -8.8(6) . . . . ?
Pd1 C17 N1 C14 -179.4(4) . . . . ?
Pd1 C17 N2 C16 178.6(4) . . . . ?
Pd1 C17 N2 C18 14.8(5) . . . . ?

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

data_PCP-NiClBF4
_database_code_depnum_ccdc_archive 'CCDC 1862880'
_audit_update_record             
;
2018-11-23 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_PCP-NiClBF4         
;
PROBLEM: Large Average Ueq of Residue Including        F1      0.194 Check 
RESPONSE: This is due to the disordered BF4 ion.
;
# end Validation Reply Form
_audit_creation_date             2018-06-23
_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         'C30 H30 Cl N2 Ni P2, B F4'
_chemical_formula_sum            'C30 H30 B Cl F4 N2 Ni P2'
_chemical_formula_weight         661.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   8.974(3)
_cell_length_b                   12.154(3)
_cell_length_c                   15.103(4)
_cell_angle_alpha                95.040(18)
_cell_angle_beta                 106.082(18)
_cell_angle_gamma                103.084(17)
_cell_volume                     1521.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.134
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.6914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13262
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_temperature      297.75
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   "'fine focused sealed tube"
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3317
_reflns_number_total             5234
_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       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_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         0.732
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.068
_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)+(0.0469P)²+4.4289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1760
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15' \\sim C16-C15 \\sim C16-C15'
 with sigma of 0.02
 F1-B4 \\sim F1A-B4
 with sigma of 0.02
 F2-B4 \\sim F2A-B4
 with sigma of 0.02
 F3-F5 \\sim F3A-F5A
 with sigma of 0.02
 F3-B4 \\sim F3A-B4
 with sigma of 0.04
 B4-F5 \\sim B4-F5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C15')
4. Others
 Sof(H14C)=Sof(H14D)=Sof(H16C)=Sof(H16D)=Sof(C15')=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(H16A)=Sof(H16B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
 Sof(F1A)=Sof(F3A)=Sof(F5A)=Sof(F2A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F5)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C14(H14C,H14D), C16(H16A,H16B), C16(H16C,
 H16D), C18(H18A,H18B), C15(H15A,H15B), C15'(H15C,H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_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
C1 C 0.4004(8) 0.2619(5) 0.1480(5) 0.0438(16) Uani 1 1 d . . . . .
C2 C 0.3445(9) 0.1748(6) 0.0745(5) 0.0564(19) Uani 1 1 d . . . . .
H2 H 0.415777 0.136025 0.060887 0.068 Uiso 1 1 calc R . . . .
C3 C 0.1869(9) 0.1420(7) 0.0196(5) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.152718 0.083114 -0.030950 0.076 Uiso 1 1 calc R . . . .
C4 C 0.0816(9) 0.1967(7) 0.0403(6) 0.064(2) Uani 1 1 d . . . . .
H4 H -0.025450 0.174235 0.003506 0.077 Uiso 1 1 calc R . . . .
C5 C 0.1293(9) 0.2842(7) 0.1139(6) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.054978 0.320181 0.127049 0.080 Uiso 1 1 calc R . . . .
C6 C 0.2881(9) 0.3189(6) 0.1687(6) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.321643 0.378696 0.218518 0.078 Uiso 1 1 calc R . . . .
C7 C 0.7273(8) 0.4113(5) 0.1833(5) 0.0444(16) Uani 1 1 d . . . . .
C8 C 0.6655(9) 0.4561(6) 0.1050(5) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.557048 0.429817 0.071305 0.074 Uiso 1 1 calc R . . . .
C9 C 0.7657(10) 0.5410(6) 0.0761(6) 0.071(2) Uani 1 1 d . . . . .
H9 H 0.723116 0.571221 0.023273 0.086 Uiso 1 1 calc R . . . .
C10 C 0.9223(11) 0.5798(6) 0.1232(7) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.988842 0.635319 0.102679 0.091 Uiso 1 1 calc R . . . .
C11 C 0.9833(11) 0.5360(7) 0.2025(7) 0.089(3) Uani 1 1 d . . . . .
H11 H 1.091647 0.563896 0.236242 0.107 Uiso 1 1 calc R . . . .
C12 C 0.8869(10) 0.4513(6) 0.2334(6) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.929755 0.422363 0.286950 0.093 Uiso 1 1 calc R . . . .
C13 C 0.6141(10) 0.3511(6) 0.3410(5) 0.064(2) Uani 1 1 d . . . . .
H13A H 0.695923 0.423167 0.363566 0.076 Uiso 1 1 calc R . . . .
H13B H 0.511380 0.364336 0.340766 0.076 Uiso 1 1 calc R . . . .
C14 C 0.6607(12) 0.3029(7) 0.4991(5) 0.078(3) Uani 1 1 d D . . . .
H14A H 0.578857 0.342705 0.500299 0.094 Uiso 0.843(14) 1 calc R . P A 1
H14B H 0.764889 0.355014 0.531937 0.094 Uiso 0.843(14) 1 calc R . P A 1
H14C H 0.555084 0.277256 0.506573 0.094 Uiso 0.157(14) 1 calc R . P A 2
H14D H 0.694355 0.385786 0.513842 0.094 Uiso 0.157(14) 1 calc R . P A 2
C16 C 0.7456(12) 0.1280(8) 0.5298(6) 0.080(3) Uani 1 1 d D . . . .
H16A H 0.855555 0.168348 0.564911 0.096 Uiso 0.843(14) 1 calc R . P A 1
H16B H 0.719564 0.056267 0.552734 0.096 Uiso 0.843(14) 1 calc R . P A 1
H16C H 0.831482 0.099385 0.566428 0.096 Uiso 0.157(14) 1 calc R . P A 2
H16D H 0.646159 0.087279 0.539001 0.096 Uiso 0.157(14) 1 calc R . P A 2
C17 C 0.6943(7) 0.1751(4) 0.3697(4) 0.0329(14) Uani 1 1 d . . . . .
C18 C 0.8061(9) 0.0152(5) 0.4075(5) 0.0483(17) Uani 1 1 d . . . . .
H18A H 0.759442 -0.055167 0.426800 0.058 Uiso 1 1 calc R . . . .
H18B H 0.920616 0.037998 0.439796 0.058 Uiso 1 1 calc R . . . .
C19 C 0.9589(7) -0.0214(5) 0.2670(4) 0.0390(15) Uani 1 1 d . . . . .
C20 C 1.0856(8) 0.0767(6) 0.2930(5) 0.0527(18) Uani 1 1 d . . . . .
H20 H 1.068288 0.145316 0.314638 0.063 Uiso 1 1 calc R . . . .
C21 C 1.2350(8) 0.0757(6) 0.2878(6) 0.061(2) Uani 1 1 d . . . . .
H21 H 1.318969 0.142037 0.308272 0.073 Uiso 1 1 calc R . . . .
C22 C 1.2601(9) -0.0246(8) 0.2519(5) 0.067(2) Uani 1 1 d . . . . .
H22 H 1.360563 -0.025462 0.246431 0.081 Uiso 1 1 calc R . . . .
C23 C 1.1371(9) -0.1228(7) 0.2244(5) 0.067(2) Uani 1 1 d . . . . .
H23 H 1.154906 -0.190338 0.200810 0.081 Uiso 1 1 calc R . . . .
C24 C 0.9856(8) -0.1226(6) 0.2314(5) 0.0572(19) Uani 1 1 d . . . . .
H24 H 0.902632 -0.189525 0.212355 0.069 Uiso 1 1 calc R . . . .
C25 C 0.6238(7) -0.1448(5) 0.2329(4) 0.0380(15) Uani 1 1 d . . . . .
C26 C 0.6187(9) -0.2359(5) 0.2824(5) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.692404 -0.227739 0.341176 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5047(11) -0.3386(6) 0.2445(6) 0.076(3) Uani 1 1 d . . . . .
H27 H 0.501353 -0.399034 0.278328 0.092 Uiso 1 1 calc R . . . .
C28 C 0.3960(10) -0.3524(6) 0.1573(6) 0.070(2) Uani 1 1 d . . . . .
H28 H 0.319592 -0.421803 0.131574 0.083 Uiso 1 1 calc R . . . .
C29 C 0.4025(9) -0.2615(6) 0.1085(6) 0.062(2) Uani 1 1 d . . . . .
H29 H 0.329521 -0.270165 0.049394 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5153(8) -0.1577(5) 0.1458(5) 0.0519(18) Uani 1 1 d . . . . .
H30 H 0.517733 -0.097109 0.112205 0.062 Uiso 1 1 calc R . . . .
N1 N 0.6522(7) 0.2669(4) 0.4014(4) 0.0467(14) Uani 1 1 d . . . . .
N2 N 0.7332(6) 0.1038(4) 0.4306(4) 0.0444(13) Uani 1 1 d . . . . .
P1 P 0.6059(2) 0.29411(13) 0.22258(12) 0.0425(4) Uani 1 1 d . . . . .
P2 P 0.77034(19) -0.00736(13) 0.28110(11) 0.0368(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7220(2) 0.11778(14) 0.10386(11) 0.0493(4) Uani 1 1 d . . . . .
Ni1 Ni 0.69738(9) 0.14491(6) 0.24441(5) 0.0349(2) Uani 1 1 d . . . . .
C15 C 0.6353(15) 0.1990(9) 0.5467(7) 0.085(4) Uani 0.843(14) 1 d D . P A 1
H15A H 0.658672 0.222694 0.613237 0.102 Uiso 0.843(14) 1 calc R . P A 1
H15B H 0.524335 0.154073 0.521867 0.102 Uiso 0.843(14) 1 calc R . P A 1
C15' C 0.778(5) 0.2536(19) 0.565(3) 0.085(4) Uani 0.157(14) 1 d D . P A 2
H15C H 0.765817 0.263874 0.626854 0.102 Uiso 0.157(14) 1 calc R . P A 2
H15D H 0.886825 0.292898 0.569049 0.102 Uiso 0.157(14) 1 calc R . P A 2
F1 F 1.124(4) 0.2284(19) 0.498(3) 0.177(17) Uani 0.51(3) 1 d D . P B 1
F2 F 1.226(6) 0.400(2) 0.5591(15) 0.22(2) Uani 0.51(3) 1 d D . P B 1
F3 F 1.0373(19) 0.3213(14) 0.4189(13) 0.125(8) Uani 0.51(3) 1 d D . P B 1
B4 B 1.1883(18) 0.3337(13) 0.4799(11) 0.103(4) Uani 1 1 d D . . . .
F5 F 1.287(3) 0.346(4) 0.438(3) 0.35(3) Uani 0.51(3) 1 d D . P B 1
F1A F 1.211(5) 0.2275(14) 0.4917(18) 0.143(14) Uani 0.49(3) 1 d D . P B 2
F3A F 1.204(4) 0.3513(17) 0.3931(12) 0.187(17) Uani 0.49(3) 1 d D . P B 2
F5A F 1.319(3) 0.397(2) 0.539(2) 0.141(11) Uani 0.49(3) 1 d D . P B 2
F2A F 1.083(4) 0.381(3) 0.497(4) 0.30(2) Uani 0.49(3) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.360(9) . ?
C1 C6 1.430(10) . ?
C1 P1 1.808(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(9) . ?
C7 C12 1.371(9) . ?
C7 P1 1.836(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.338(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(11) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N1 1.465(8) . ?
C13 P1 1.835(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 N1 1.477(9) . ?
C14 C15 1.512(10) . ?
C14 C15' 1.505(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 N2 1.470(9) . ?
C16 C15 1.508(10) . ?
C16 C15' 1.505(18) . ?
C17 N1 1.346(7) . ?
C17 N2 1.348(7) . ?
C17 Ni1 1.905(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N2 1.444(8) . ?
C18 P2 1.831(7) . ?
C19 C20 1.387(8) . ?
C19 C24 1.396(9) . ?
C19 P2 1.805(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(8) . ?
C25 C30 1.374(9) . ?
C25 P2 1.819(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(9) . ?
C30 H30 0.9300 . ?
P1 Ni1 2.1678(19) . ?
P2 Ni1 2.1653(18) . ?
Cl1 Ni1 2.1985(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
F1 B4 1.37(2) . ?
F2 B4 1.30(2) . ?
F3 B4 1.38(2) . ?
B4 F5 1.21(3) . ?
B4 F1A 1.37(2) . ?
B4 F3A 1.39(2) . ?
B4 F5A 1.29(2) . ?
B4 F2A 1.28(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
C2 C1 C6 117.8(7) . . ?
C2 C1 P1 120.2(5) . . ?
C6 C1 P1 121.7(6) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.4(7) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(8) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 122.6(5) . . ?
C12 C7 C8 119.9(6) . . ?
C12 C7 P1 117.5(5) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(7) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(8) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.7(8) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
H13A C13 H13B 108.4 . . ?
N1 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
N1 C13 P1 107.9(5) . . ?
P1 C13 H13A 110.1 . . ?
P1 C13 H13B 110.1 . . ?
H14A C14 H14B 108.2 . . ?
H14C C14 H14D 108.1 . . ?
N1 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
N1 C14 H14C 109.5 . . ?
N1 C14 H14D 109.5 . . ?
N1 C14 C15 109.6(7) . . ?
N1 C14 C15' 110.6(19) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C15' C14 H14C 109.5 . . ?
C15' C14 H14D 109.5 . . ?
H16A C16 H16B 107.8 . . ?
H16C C16 H16D 107.8 . . ?
N2 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
N2 C16 H16C 109.0 . . ?
N2 C16 H16D 109.0 . . ?
N2 C16 C15 112.7(7) . . ?
N2 C16 C15' 113(2) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15' C16 H16C 109.0 . . ?
C15' C16 H16D 109.0 . . ?
N1 C17 N2 117.1(5) . . ?
N1 C17 Ni1 122.1(4) . . ?
N2 C17 Ni1 120.8(4) . . ?
H18A C18 H18B 108.4 . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
N2 C18 P2 108.5(4) . . ?
P2 C18 H18A 110.0 . . ?
P2 C18 H18B 110.0 . . ?
C20 C19 C24 118.0(6) . . ?
C20 C19 P2 116.9(5) . . ?
C24 C19 P2 125.0(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.1(7) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 P2 121.5(5) . . ?
C30 C25 C26 119.6(6) . . ?
C30 C25 P2 118.8(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(7) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(7) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 119.5(6) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C13 N1 C14 113.0(6) . . ?
C17 N1 C13 120.6(5) . . ?
C17 N1 C14 125.8(6) . . ?
C17 N2 C16 122.9(6) . . ?
C17 N2 C18 120.3(5) . . ?
C18 N2 C16 114.9(5) . . ?
C1 P1 C7 108.4(3) . . ?
C1 P1 C13 108.6(4) . . ?
C1 P1 Ni1 114.2(2) . . ?
C7 P1 Ni1 116.9(2) . . ?
C13 P1 C7 105.6(3) . . ?
C13 P1 Ni1 102.4(2) . . ?
C18 P2 Ni1 101.0(2) . . ?
C19 P2 C18 104.8(3) . . ?
C19 P2 C25 107.3(3) . . ?
C19 P2 Ni1 117.3(2) . . ?
C25 P2 C18 107.6(3) . . ?
C25 P2 Ni1 117.5(2) . . ?
C17 Ni1 P1 86.10(18) . . ?
C17 Ni1 P2 86.72(18) . . ?
C17 Ni1 Cl1 175.28(17) . . ?
P1 Ni1 Cl1 94.40(7) . . ?
P2 Ni1 P1 171.68(8) . . ?
P2 Ni1 Cl1 93.10(7) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C16 C15 C14 108.7(8) . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
C14 C15' C16 109.2(16) . . ?
C14 C15' H15C 109.8 . . ?
C14 C15' H15D 109.8 . . ?
C16 C15' H15C 109.8 . . ?
C16 C15' H15D 109.8 . . ?
H15C C15' H15D 108.3 . . ?
F1 B4 F3 85(2) . . ?
F2 B4 F1 104(3) . . ?
F2 B4 F3 117(3) . . ?
F5 B4 F1 121(3) . . ?
F5 B4 F2 117(3) . . ?
F5 B4 F3 110(2) . . ?
F1A B4 F3A 106(2) . . ?
F5A B4 F1A 100(2) . . ?
F5A B4 F3A 105.2(19) . . ?
F2A B4 F1A 131(3) . . ?
F2A B4 F3A 110(3) . . ?
F2A B4 F5A 102(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C1 C6 C5 -0.2(10) . . . . ?
C2 C1 P1 C7 96.7(6) . . . . ?
C2 C1 P1 C13 -149.0(5) . . . . ?
C2 C1 P1 Ni1 -35.5(6) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
C4 C5 C6 C1 -0.5(11) . . . . ?
C6 C1 C2 C3 1.2(10) . . . . ?
C6 C1 P1 C7 -89.2(6) . . . . ?
C6 C1 P1 C13 25.0(6) . . . . ?
C6 C1 P1 Ni1 138.6(5) . . . . ?
C7 C8 C9 C10 0.3(13) . . . . ?
C8 C7 C12 C11 -0.8(13) . . . . ?
C8 C7 P1 C1 -4.7(7) . . . . ?
C8 C7 P1 C13 -120.9(7) . . . . ?
C8 C7 P1 Ni1 126.1(6) . . . . ?
C8 C9 C10 C11 -1.4(14) . . . . ?
C9 C10 C11 C12 1.4(15) . . . . ?
C10 C11 C12 C7 -0.3(15) . . . . ?
C12 C7 C8 C9 0.8(12) . . . . ?
C12 C7 P1 C1 177.7(6) . . . . ?
C12 C7 P1 C13 61.5(7) . . . . ?
C12 C7 P1 Ni1 -51.5(7) . . . . ?
C19 C20 C21 C22 2.8(12) . . . . ?
C20 C19 C24 C23 1.1(10) . . . . ?
C20 C19 P2 C18 -70.5(5) . . . . ?
C20 C19 P2 C25 175.3(5) . . . . ?
C20 C19 P2 Ni1 40.5(6) . . . . ?
C20 C21 C22 C23 -1.9(12) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
C22 C23 C24 C19 -0.2(12) . . . . ?
C24 C19 C20 C21 -2.4(10) . . . . ?
C24 C19 P2 C18 110.2(6) . . . . ?
C24 C19 P2 C25 -4.0(7) . . . . ?
C24 C19 P2 Ni1 -138.8(5) . . . . ?
C25 C26 C27 C28 0.7(13) . . . . ?
C26 C25 C30 C29 -0.1(11) . . . . ?
C26 C25 P2 C18 -33.7(7) . . . . ?
C26 C25 P2 C19 78.6(6) . . . . ?
C26 C25 P2 Ni1 -146.7(5) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C27 C28 C29 C30 -0.1(12) . . . . ?
C28 C29 C30 C25 0.3(11) . . . . ?
C30 C25 C26 C27 -0.4(11) . . . . ?
C30 C25 P2 C18 145.8(6) . . . . ?
C30 C25 P2 C19 -101.9(6) . . . . ?
C30 C25 P2 Ni1 32.8(6) . . . . ?
N1 C13 P1 C1 112.0(5) . . . . ?
N1 C13 P1 C7 -132.0(5) . . . . ?
N1 C13 P1 Ni1 -9.1(5) . . . . ?
N1 C14 C15 C16 50.0(11) . . . . ?
N1 C14 C15' C16 -47(4) . . . . ?
N1 C17 N2 C16 -5.8(9) . . . . ?
N1 C17 N2 C18 -169.2(5) . . . . ?
N2 C16 C15 C14 -51.0(11) . . . . ?
N2 C16 C15' C14 49(4) . . . . ?
N2 C17 N1 C13 177.6(6) . . . . ?
N2 C17 N1 C14 6.7(9) . . . . ?
N2 C18 P2 C19 137.6(4) . . . . ?
N2 C18 P2 C25 -108.5(5) . . . . ?
N2 C18 P2 Ni1 15.3(5) . . . . ?
P1 C1 C2 C3 175.5(6) . . . . ?
P1 C1 C6 C5 -174.4(5) . . . . ?
P1 C7 C8 C9 -176.7(6) . . . . ?
P1 C7 C12 C11 176.8(7) . . . . ?
P1 C13 N1 C14 -179.5(5) . . . . ?
P1 C13 N1 C17 8.4(8) . . . . ?
P2 C18 N2 C16 177.3(5) . . . . ?
P2 C18 N2 C17 -18.0(7) . . . . ?
P2 C19 C20 C21 178.2(6) . . . . ?
P2 C19 C24 C23 -179.6(6) . . . . ?
P2 C25 C26 C27 179.1(6) . . . . ?
P2 C25 C30 C29 -179.6(5) . . . . ?
Ni1 C17 N1 C13 -3.0(8) . . . . ?
Ni1 C17 N1 C14 -174.0(6) . . . . ?
Ni1 C17 N2 C16 174.8(6) . . . . ?
Ni1 C17 N2 C18 11.4(8) . . . . ?
C15 C14 N1 C13 158.0(8) . . . . ?
C15 C14 N1 C17 -30.4(11) . . . . ?
C15 C16 N2 C17 29.6(11) . . . . ?
C15 C16 N2 C18 -166.1(7) . . . . ?
C15' C14 N1 C13 -150.1(19) . . . . ?
C15' C14 N1 C17 22(2) . . . . ?
C15' C16 N2 C17 -23(2) . . . . ?
C15' C16 N2 C18 140.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#=========================================================================================================================================================END
