# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 1874808'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Pd(PNP-C1-Me)2](BF4)2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H70 N2 O8 P4 Pd0.98, 2(B F4), 7.12(Cl), 0.38(O), 3.56(C H2)'
_chemical_formula_sum            'C65.56 H77.12 B2 Cl7.12 F8 N2 O8.38 P4 Pd0.98'
_chemical_formula_weight         1681.18

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   24.9341(5)
_cell_length_b                   15.1575(3)
_cell_length_c                   22.1525(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.5834(6)
_cell_angle_gamma                90
_cell_volume                     7613.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      4.56
_cell_measurement_theta_max      52.84

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             3438.2
_exptl_transmission_factor_min   0.887
_exptl_transmission_factor_max   0.923
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            47109
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6754
_reflns_number_gt                5606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+15.3279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6459
_refine_ls_number_parameters     521
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.59128(2) 0.2500 0.01915(13) Uani 0.978(2) 2 d S T . . .
P1 P 0.59417(3) 0.60381(5) 0.24620(4) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.46136(3) 0.58272(5) 0.13227(4) 0.0237(2) Uani 1 1 d . . . . .
O1 O 0.70379(10) 0.57178(16) 0.22652(13) 0.0398(6) Uani 1 1 d . . . . .
O2 O 0.59481(10) 0.79833(14) 0.25270(11) 0.0359(5) Uani 1 1 d . . . . .
O3 O 0.45926(11) 0.38994(14) 0.14394(12) 0.0374(6) Uani 1 1 d . . . . .
O4 O 0.41880(11) 0.62966(17) -0.01202(11) 0.0399(6) Uani 1 1 d . . . . .
N1 N 0.56815(12) 0.58852(18) 0.11356(13) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.58614(14) 0.65314(19) 0.16624(14) 0.0268(6) Uani 1 1 d . . . . .
H1A H 0.5565 0.7010 0.1540 0.032 Uiso 1 1 calc R U . . .
H1B H 0.6242 0.6794 0.1716 0.032 Uiso 1 1 calc R U . . .
C2 C 0.51706(13) 0.5356(2) 0.10516(15) 0.0288(7) Uani 1 1 d . . . . .
H2A H 0.5315 0.4796 0.1295 0.035 Uiso 1 1 calc R U . . .
H2B H 0.4964 0.5206 0.0575 0.035 Uiso 1 1 calc R U . . .
C3 C 0.56643(19) 0.6276(3) 0.05232(18) 0.0511(10) Uani 1 1 d . . . . .
H3A H 0.5559 0.5822 0.0178 0.077 Uiso 1 1 calc R U . . .
H3B H 0.6053 0.6519 0.0606 0.077 Uiso 1 1 calc R U . . .
H3C H 0.5370 0.6749 0.0376 0.077 Uiso 1 1 calc R U . . .
C11 C 0.63103(14) 0.4993(2) 0.24962(14) 0.0294(7) Uani 1 1 d . . . . .
C12 C 0.68207(14) 0.4940(2) 0.23817(15) 0.0334(7) Uani 1 1 d . . . . .
C13 C 0.70816(17) 0.4127(3) 0.23946(18) 0.0435(9) Uani 1 1 d . . . . .
H13 H 0.7430 0.4090 0.2322 0.052 Uiso 1 1 calc R U . . .
C14 C 0.68303(18) 0.3370(3) 0.25146(18) 0.0493(10) Uani 1 1 d . . . . .
H14 H 0.7010 0.2815 0.2523 0.059 Uiso 1 1 calc R U . . .
C15 C 0.63246(19) 0.3405(2) 0.26230(18) 0.0458(9) Uani 1 1 d . . . . .
H15 H 0.6156 0.2882 0.2705 0.055 Uiso 1 1 calc R U . . .
C16 C 0.60675(16) 0.4225(2) 0.26090(16) 0.0349(7) Uani 1 1 d . . . . .
H16 H 0.5717 0.4257 0.2679 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7492(2) 0.5696(3) 0.2034(2) 0.0597(11) Uani 1 1 d . . . . .
H17A H 0.7376 0.5299 0.1651 0.089 Uiso 1 1 calc R U . . .
H17B H 0.7858 0.5483 0.2390 0.089 Uiso 1 1 calc R U . . .
H17C H 0.7554 0.6291 0.1902 0.089 Uiso 1 1 calc R U . . .
C21 C 0.64921(13) 0.6742(2) 0.30735(15) 0.0277(6) Uani 1 1 d . . . . .
C22 C 0.64436(14) 0.7667(2) 0.30299(16) 0.0308(7) Uani 1 1 d . . . . .
C23 C 0.68783(16) 0.8201(2) 0.34948(18) 0.0408(8) Uani 1 1 d . . . . .
H23 H 0.6847 0.8825 0.3460 0.049 Uiso 1 1 calc R U . . .
C24 C 0.73527(16) 0.7812(3) 0.40032(19) 0.0486(10) Uani 1 1 d . . . . .
H24 H 0.7642 0.8174 0.4326 0.058 Uiso 1 1 calc R U . . .
C25 C 0.74130(16) 0.6908(3) 0.40501(18) 0.0470(9) Uani 1 1 d . . . . .
H25 H 0.7746 0.6651 0.4397 0.056 Uiso 1 1 calc R U . . .
C26 C 0.69851(14) 0.6371(2) 0.35888(16) 0.0358(7) Uani 1 1 d . . . . .
H26 H 0.7028 0.5748 0.3624 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5941(2) 0.8892(2) 0.2348(2) 0.0577(11) Uani 1 1 d . . . . .
H27A H 0.6293 0.9023 0.2272 0.087 Uiso 1 1 calc R U . . .
H27B H 0.5939 0.9265 0.2708 0.087 Uiso 1 1 calc R U . . .
H27C H 0.5587 0.9011 0.1942 0.087 Uiso 1 1 calc R U . . .
C31 C 0.39852(13) 0.5095(2) 0.08944(14) 0.0291(7) Uani 1 1 d . . . . .
C32 C 0.40540(15) 0.4182(2) 0.09852(16) 0.0321(7) Uani 1 1 d . . . . .
C33 C 0.35926(17) 0.3608(2) 0.06258(18) 0.0439(9) Uani 1 1 d . . . . .
H33 H 0.3639 0.2987 0.0687 0.053 Uiso 1 1 calc R U . . .
C34 C 0.30615(18) 0.3968(3) 0.0174(2) 0.0503(10) Uani 1 1 d . . . . .
H34 H 0.2746 0.3586 -0.0080 0.060 Uiso 1 1 calc R U . . .
C35 C 0.29858(17) 0.4862(3) 0.00904(18) 0.0484(10) Uani 1 1 d . . . . .
H35 H 0.2618 0.5093 -0.0213 0.058 Uiso 1 1 calc R U . . .
C36 C 0.34445(15) 0.5429(2) 0.04477(16) 0.0370(8) Uani 1 1 d . . . . .
H36 H 0.3390 0.6049 0.0388 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4712(2) 0.2967(2) 0.1474(2) 0.0578(11) Uani 1 1 d . . . . .
H37A H 0.4674 0.2757 0.1040 0.087 Uiso 1 1 calc R U . . .
H37B H 0.4430 0.2654 0.1599 0.087 Uiso 1 1 calc R U . . .
H37C H 0.5114 0.2856 0.1807 0.087 Uiso 1 1 calc R U . . .
C41 C 0.44099(13) 0.6899(2) 0.09353(14) 0.0270(6) Uani 1 1 d . . . . .
C42 C 0.42067(14) 0.7035(2) 0.02449(15) 0.0309(7) Uani 1 1 d . . . . .
C43 C 0.40525(16) 0.7876(3) -0.00166(18) 0.0438(9) Uani 1 1 d . . . . .
H43 H 0.3908 0.7965 -0.0482 0.053 Uiso 1 1 calc R U . . .
C44 C 0.41084(17) 0.8585(2) 0.0397(2) 0.0469(9) Uani 1 1 d . . . . .
H44 H 0.3998 0.9157 0.0212 0.056 Uiso 1 1 calc R U . . .
C45 C 0.43221(16) 0.8475(2) 0.10767(18) 0.0400(8) Uani 1 1 d . . . . .
H45 H 0.4366 0.8968 0.1359 0.048 Uiso 1 1 calc R U . . .
C46 C 0.44701(14) 0.7639(2) 0.13372(16) 0.0298(7) Uani 1 1 d . . . . .
H46 H 0.4618 0.7562 0.1804 0.036 Uiso 1 1 calc R U . . .
C47 C 0.39317(19) 0.6379(3) -0.08305(17) 0.0548(11) Uani 1 1 d . . . . .
H47A H 0.3883 0.5792 -0.1032 0.082 Uiso 1 1 calc R U . . .
H47B H 0.4191 0.6735 -0.0966 0.082 Uiso 1 1 calc R U . . .
H47C H 0.3546 0.6667 -0.0979 0.082 Uiso 1 1 calc R U . . .
F1 F 0.6704(7) 1.0326(13) 0.3599(10) 0.078(6) Uani 0.37 1 d . . P . .
F1A F 0.6705(5) 1.0249(8) 0.3794(6) 0.094(4) Uani 0.56 1 d . . P . .
F2 F 0.6428(7) 1.1297(8) 0.4280(5) 0.100(4) Uani 0.43 1 d . . P . .
F3 F 0.6698(7) 1.1631(6) 0.4061(8) 0.275(9) Uani 0.69 1 d . . P . .
F4 F 0.6418(6) 1.1501(6) 0.3292(6) 0.121(4) Uani 0.48 1 d . . P . .
F4A F 0.5977(7) 1.1313(9) 0.3189(7) 0.102(5) Uani 0.3 1 d . . P . .
F5 F 0.5780(2) 1.0687(6) 0.3398(4) 0.111(2) Uani 0.6 1 d . . P . .
F5A F 0.6332(7) 1.0554(15) 0.4254(7) 0.240(8) Uani 0.57 1 d . . P . .
B1 B 0.6382(2) 1.0941(3) 0.3735(3) 0.0531(12) Uani 1 1 d . . . . .
Cl1 Cl 0.6689(4) 1.0105(6) 0.6126(4) 0.0673(18) Uani 0.5 1 d . . P . .
Cl1A Cl 0.6747(5) 1.0052(7) 0.6046(5) 0.092(3) Uani 0.41 1 d . . P . .
Cl2 Cl 0.6731(2) 1.1974(4) 0.6146(2) 0.0994(14) Uani 0.67 1 d . . P . .
Cl2A Cl 0.6825(8) 1.1972(9) 0.5936(6) 0.131(7) Uani 0.26 1 d . . P . .
C4 C 0.6966(3) 1.1022(4) 0.5837(3) 0.0711(15) Uani 0.92 1 d . . P . .
H4A H 0.7402 1.1006 0.6015 0.085 Uiso 0.92 1 d R U P . .
H4B H 0.6806 1.1025 0.5346 0.085 Uiso 0.92 1 d R U P . .
Cl3 Cl 0.52546(7) 1.11725(11) 0.47640(8) 0.0645(4) Uani 0.78 1 d . . P . .
Cl4 Cl 0.42686(8) 1.11971(11) 0.34625(8) 0.0774(4) Uani 0.87 1 d . . P . .
Cl4A Cl 0.4520(18) 1.1027(19) 0.3118(17) 0.126(11) Uani 0.07 1 d . . P . .
C5 C 0.4872(3) 1.0608(4) 0.4047(3) 0.0775(17) Uani 0.86 1 d . . P . .
H5A H 0.4723 1.0054 0.4159 0.093 Uiso 0.86 1 d R U P . .
H5B H 0.5144 1.0445 0.3843 0.093 Uiso 0.86 1 d R U P . .
O5 O 0.5000 1.0271(11) 0.2500 0.111(6) Uani 0.38 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.3782(7) 2_655 ?
Pd1 P2 2.3782(7) . ?
Pd1 P1 2.3919(8) 2_655 ?
Pd1 P1 2.3920(8) . ?
P1 C11 1.817(3) . ?
P1 C21 1.819(3) . ?
P1 C1 1.855(3) . ?
P2 C41 1.808(3) . ?
P2 C31 1.831(3) . ?
P2 C2 1.869(3) . ?
O1 C12 1.366(4) . ?
O1 C17 1.424(5) . ?
O2 C22 1.361(4) . ?
O2 C27 1.431(4) . ?
O3 C32 1.369(4) . ?
O3 C37 1.440(4) . ?
O4 C42 1.370(4) . ?
O4 C47 1.436(4) . ?
N1 C1 1.445(4) . ?
N1 C2 1.450(4) . ?
N1 C3 1.464(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C16 1.382(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.388(5) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.401(5) . ?
C21 C22 1.407(4) . ?
C22 C23 1.401(5) . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.394(5) . ?
C31 C32 1.398(5) . ?
C32 C33 1.398(5) . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.401(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.387(5) . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
F1 B1 1.345(15) . ?
F2 B1 1.282(10) . ?
F3 B1 1.328(11) . ?
F4 B1 1.329(9) . ?
Cl1 C4 1.785(9) . ?
Cl2 C4 1.797(7) . ?
C4 H4A 0.9901 . ?
C4 H4B 0.9900 . ?
Cl3 C5 1.703(7) . ?
Cl4 C5 1.766(7) . ?
C5 H5A 0.9899 . ?
C5 H5B 0.9901 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P2 173.75(4) 2_655 . ?
P2 Pd1 P1 85.50(3) 2_655 2_655 ?
P2 Pd1 P1 95.00(3) . 2_655 ?
P2 Pd1 P1 95.00(3) 2_655 . ?
P2 Pd1 P1 85.50(3) . . ?
P1 Pd1 P1 170.89(4) 2_655 . ?
C11 P1 C21 105.56(14) . . ?
C11 P1 C1 104.07(14) . . ?
C21 P1 C1 102.88(14) . . ?
C11 P1 Pd1 114.60(11) . . ?
C21 P1 Pd1 117.90(10) . . ?
C1 P1 Pd1 110.37(10) . . ?
C41 P2 C31 106.73(14) . . ?
C41 P2 C2 106.86(14) . . ?
C31 P2 C2 101.07(14) . . ?
C41 P2 Pd1 112.16(10) . . ?
C31 P2 Pd1 118.06(10) . . ?
C2 P2 Pd1 110.92(10) . . ?
C12 O1 C17 119.0(3) . . ?
C22 O2 C27 117.9(3) . . ?
C32 O3 C37 117.7(3) . . ?
C42 O4 C47 117.8(3) . . ?
C1 N1 C2 116.1(2) . . ?
C1 N1 C3 110.7(3) . . ?
C2 N1 C3 114.8(3) . . ?
N1 C1 P1 111.8(2) . . ?
N1 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 P2 118.6(2) . . ?
N1 C2 H2A 107.7 . . ?
P2 C2 H2A 107.7 . . ?
N1 C2 H2B 107.7 . . ?
P2 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 P1 119.3(3) . . ?
C12 C11 P1 121.7(2) . . ?
O1 C12 C13 123.4(3) . . ?
O1 C12 C11 116.5(3) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C11 C16 C15 121.6(4) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 P1 120.4(2) . . ?
C22 C21 P1 121.1(2) . . ?
O2 C22 C23 124.0(3) . . ?
O2 C22 C21 115.5(3) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P2 120.9(2) . . ?
C32 C31 P2 119.9(2) . . ?
O3 C32 C31 116.1(3) . . ?
O3 C32 C33 123.1(3) . . ?
C31 C32 C33 120.8(3) . . ?
C34 C33 C32 118.3(3) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 P2 118.9(2) . . ?
C42 C41 P2 123.3(2) . . ?
O4 C42 C43 124.7(3) . . ?
O4 C42 C41 115.4(3) . . ?
C43 C42 C41 119.9(3) . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C41 122.1(3) . . ?
C45 C46 H46 118.9 . . ?
C41 C46 H46 118.9 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F1A B1 F3 112.2(9) . . ?
F2 B1 F4 114.8(8) . . ?
F1A B1 F4 111.1(8) . . ?
F3 B1 F1 113.1(12) . . ?
F4A B1 F1 112.7(12) . . ?
F1A B1 F5 108.0(8) . . ?
F1 B1 F5 107.0(9) . . ?
Cl2 Cl2A C4 108(2) . . ?
Cl1A C4 Cl2 113.4(6) . . ?
Cl1 C4 Cl2 104.6(5) . . ?
Cl2A C4 H4A 104.3 . . ?
Cl1A C4 H4A 107.2 . . ?
Cl1 C4 H4A 111.3 . . ?
Cl2 C4 H4A 110.2 . . ?
Cl1A C4 H4B 106.0 . . ?
Cl1 C4 H4B 111.0 . . ?
Cl2 C4 H4B 111.6 . . ?
H4A C4 H4B 108.1 . . ?
Cl3 C5 Cl4 113.9(4) . . ?
Cl3 C5 H5A 108.4 . . ?
Cl4 C5 H5A 108.5 . . ?
Cl3 C5 H5B 109.1 . . ?
Cl4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 P1 51.1(3) . . . . ?
C3 N1 C1 P1 -175.8(3) . . . . ?
C11 P1 C1 N1 42.3(3) . . . . ?
C21 P1 C1 N1 152.2(2) . . . . ?
Pd1 P1 C1 N1 -81.1(2) . . . . ?
C1 N1 C2 P2 26.5(4) . . . . ?
C3 N1 C2 P2 -104.8(3) . . . . ?
C41 P2 C2 N1 52.1(3) . . . . ?
C31 P2 C2 N1 163.6(2) . . . . ?
Pd1 P2 C2 N1 -70.4(2) . . . . ?
C21 P1 C11 C16 124.8(3) . . . . ?
C1 P1 C11 C16 -127.2(3) . . . . ?
Pd1 P1 C11 C16 -6.6(3) . . . . ?
C21 P1 C11 C12 -58.1(3) . . . . ?
C1 P1 C11 C12 49.9(3) . . . . ?
Pd1 P1 C11 C12 170.5(2) . . . . ?
C17 O1 C12 C13 11.1(5) . . . . ?
C17 O1 C12 C11 -169.3(3) . . . . ?
C16 C11 C12 O1 179.2(3) . . . . ?
P1 C11 C12 O1 2.1(4) . . . . ?
C16 C11 C12 C13 -1.2(4) . . . . ?
P1 C11 C12 C13 -178.3(3) . . . . ?
O1 C12 C13 C14 -179.8(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
P1 C11 C16 C15 178.3(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C11 P1 C21 C26 -20.8(3) . . . . ?
C1 P1 C21 C26 -129.6(3) . . . . ?
Pd1 P1 C21 C26 108.7(3) . . . . ?
C11 P1 C21 C22 157.2(3) . . . . ?
C1 P1 C21 C22 48.4(3) . . . . ?
Pd1 P1 C21 C22 -73.3(3) . . . . ?
C27 O2 C22 C23 17.6(5) . . . . ?
C27 O2 C22 C21 -164.1(3) . . . . ?
C26 C21 C22 O2 -178.6(3) . . . . ?
P1 C21 C22 O2 3.3(4) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
P1 C21 C22 C23 -178.4(3) . . . . ?
O2 C22 C23 C24 177.3(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C21 0.2(6) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
P1 C21 C26 C25 178.8(3) . . . . ?
C41 P2 C31 C36 -10.0(3) . . . . ?
C2 P2 C31 C36 -121.6(3) . . . . ?
Pd1 P2 C31 C36 117.3(2) . . . . ?
C41 P2 C31 C32 166.4(3) . . . . ?
C2 P2 C31 C32 54.8(3) . . . . ?
Pd1 P2 C31 C32 -66.3(3) . . . . ?
C37 O3 C32 C31 -170.7(3) . . . . ?
C37 O3 C32 C33 9.2(5) . . . . ?
C36 C31 C32 O3 -178.9(3) . . . . ?
P2 C31 C32 O3 4.7(4) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
P2 C31 C32 C33 -175.2(3) . . . . ?
O3 C32 C33 C34 -180.0(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C32 C31 C36 C35 -1.2(5) . . . . ?
P2 C31 C36 C35 175.2(3) . . . . ?
C31 P2 C41 C46 128.2(3) . . . . ?
C2 P2 C41 C46 -124.3(2) . . . . ?
Pd1 P2 C41 C46 -2.6(3) . . . . ?
C31 P2 C41 C42 -53.6(3) . . . . ?
C2 P2 C41 C42 53.9(3) . . . . ?
Pd1 P2 C41 C42 175.6(2) . . . . ?
C47 O4 C42 C43 -7.0(5) . . . . ?
C47 O4 C42 C41 174.1(3) . . . . ?
C46 C41 C42 O4 176.4(3) . . . . ?
P2 C41 C42 O4 -1.8(4) . . . . ?
C46 C41 C42 C43 -2.5(5) . . . . ?
P2 C41 C42 C43 179.3(3) . . . . ?
O4 C42 C43 C44 -177.5(3) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
C42 C41 C46 C45 1.9(5) . . . . ?
P2 C41 C46 C45 -179.8(3) . . . . ?
F5A F2 F3 B1 34.2(18) . . . . ?
F5A F2 F3 F4 61(2) . . . . ?
B1 F2 F3 F4 27.1(9) . . . . ?
F2 F3 F4 F4A 18.3(15) . . . . ?
B1 F3 F4 F4A 48.3(10) . . . . ?
F2 F3 F4 B1 -30.1(10) . . . . ?
B1 F4 F4A F5 -17.0(19) . . . . ?
F3 F4 F4A F5 -58(2) . . . . ?
F3 F4 F4A B1 -41.1(6) . . . . ?
F4 F4A F5 B1 16.9(19) . . . . ?
F3 F2 F5A B1 -34.3(18) . . . . ?
F3 F2 F5A F1A -1(2) . . . . ?
B1 F2 F5A F1A 33.0(8) . . . . ?
B1 F1A F5A F2 -39.6(12) . . . . ?
F3 F2 B1 F1A 98.1(12) . . . . ?
F5A F2 B1 F1A -52.0(16) . . . . ?
F5A F2 B1 F3 -150.2(17) . . . . ?
F3 F2 B1 F4 -33.6(13) . . . . ?
F5A F2 B1 F4 176.2(14) . . . . ?
F3 F2 B1 F4A -85.7(15) . . . . ?
F5A F2 B1 F4A 124.1(16) . . . . ?
F3 F2 B1 F5A 150.2(17) . . . . ?
F3 F2 B1 F1 85.8(15) . . . . ?
F5A F2 B1 F1 -64.4(19) . . . . ?
F3 F2 B1 F5 -142.3(9) . . . . ?
F5A F2 B1 F5 67.6(13) . . . . ?
F5A F1A B1 F2 38.9(10) . . . . ?
F5A F1A B1 F3 93.9(13) . . . . ?
F5A F1A B1 F4 172.4(11) . . . . ?
F5A F1A B1 F4A -136.5(17) . . . . ?
F5A F1A B1 F1 -170(4) . . . . ?
F5A F1A B1 F5 -79.4(9) . . . . ?
F4 F3 B1 F2 -148.1(12) . . . . ?
F2 F3 B1 F1A -105.9(13) . . . . ?
F4 F3 B1 F1A 106.1(9) . . . . ?
F2 F3 B1 F4 148.1(12) . . . . ?
F2 F3 B1 F4A 111.6(14) . . . . ?
F4 F3 B1 F4A -36.5(11) . . . . ?
F2 F3 B1 F5A -23.2(14) . . . . ?
F4 F3 B1 F5A -171.3(12) . . . . ?
F2 F3 B1 F1 -126.9(14) . . . . ?
F4 F3 B1 F1 85.1(11) . . . . ?
F2 F3 B1 F5 64.4(17) . . . . ?
F4 F3 B1 F5 -83.7(17) . . . . ?
F4A F4 B1 F2 -101.1(14) . . . . ?
F3 F4 B1 F2 26.5(12) . . . . ?
F4A F4 B1 F1A 124.9(12) . . . . ?
F3 F4 B1 F1A -107.5(11) . . . . ?
F4A F4 B1 F3 -127.6(13) . . . . ?
F3 F4 B1 F4A 127.6(13) . . . . ?
F4A F4 B1 F5A -88(5) . . . . ?
F3 F4 B1 F5A 39(5) . . . . ?
F4A F4 B1 F1 119.0(13) . . . . ?
F3 F4 B1 F1 -113.4(12) . . . . ?
F4A F4 B1 F5 11.3(12) . . . . ?
F3 F4 B1 F5 138.8(9) . . . . ?
F4 F4A B1 F2 101.9(14) . . . . ?
F5 F4A B1 F2 -92.0(10) . . . . ?
F4 F4A B1 F1A -82.6(14) . . . . ?
F5 F4A B1 F1A 83.5(17) . . . . ?
F4 F4A B1 F3 50.5(15) . . . . ?
F5 F4A B1 F3 -143.4(12) . . . . ?
F5 F4A B1 F4 166.1(15) . . . . ?
F4 F4A B1 F5A 161.6(15) . . . . ?
F5 F4A B1 F5A -32.3(16) . . . . ?
F4 F4A B1 F1 -71.3(13) . . . . ?
F5 F4A B1 F1 94.8(13) . . . . ?
F4 F4A B1 F5 -166.1(15) . . . . ?
F1A F5A B1 F2 -134.0(13) . . . . ?
F2 F5A B1 F1A 134.0(13) . . . . ?
F2 F5A B1 F3 22.6(13) . . . . ?
F1A F5A B1 F3 -111.5(9) . . . . ?
F2 F5A B1 F4 -15(5) . . . . ?
F1A F5A B1 F4 -149(5) . . . . ?
F2 F5A B1 F4A -90.7(14) . . . . ?
F1A F5A B1 F4A 135.3(13) . . . . ?
F2 F5A B1 F1 137.5(15) . . . . ?
F1A F5A B1 F1 3.5(14) . . . . ?
F2 F5A B1 F5 -116.3(13) . . . . ?
F1A F5A B1 F5 109.6(8) . . . . ?
F4A F5 B1 F2 109.0(11) . . . . ?
F4A F5 B1 F1A -126.3(12) . . . . ?
F4A F5 B1 F3 63.2(19) . . . . ?
F4A F5 B1 F4 -10.3(12) . . . . ?
F4A F5 B1 F5A 156.0(14) . . . . ?
F4A F5 B1 F1 -106.0(14) . . . . ?
Cl2 Cl2A C4 Cl1A 18(3) . . . . ?
Cl2 Cl2A C4 Cl1 16(3) . . . . ?
Cl2A Cl2 C4 Cl1A -165(2) . . . . ?
Cl2A Cl2 C4 Cl1 -166(2) . . . . ?
Cl4A Cl4 C5 Cl3 125.5(14) . . . . ?

_refine_diff_density_max         1.860
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1874812'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[PdCl(PNP-C2-Me)](PF6)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C33 H28 Cl N O4 P2 Pd, F6 P, C2 H2 Cl2, 0.4(O)'
_chemical_formula_sum            'C35 H30 Cl3 F6 N O4.40 P3 Pd'
_chemical_formula_weight         954.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.3522(3)
_cell_length_b                   26.1118(6)
_cell_length_c                   13.6448(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.138(1)
_cell_angle_gamma                90
_cell_volume                     4046.96(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.15


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1912.8
_exptl_transmission_factor_min   0.884
_exptl_transmission_factor_max   0.920
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            70267
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7337
_reflns_number_gt                6687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+8.4832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7236
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39837(2) 0.31157(2) 0.23739(2) 0.01868(9) Uani 1 1 d . . . . .
Cl1 Cl 0.32444(8) 0.27045(4) 0.07492(6) 0.0351(2) Uani 1 1 d . . . . .
P1 P 0.58268(7) 0.32166(3) 0.23670(6) 0.02031(17) Uani 1 1 d . . . . .
P2 P 0.22380(7) 0.31254(3) 0.26138(6) 0.02178(18) Uani 1 1 d . . . . .
O1 O 0.7914(2) 0.38284(10) 0.2433(2) 0.0440(7) Uani 1 1 d . . . . .
O2 O 0.5939(2) 0.22162(9) 0.32501(19) 0.0348(6) Uani 1 1 d . . . . .
O3 O 0.2250(2) 0.41160(10) 0.1696(2) 0.0381(6) Uani 1 1 d . . . . .
O4 O 0.0543(2) 0.28809(13) 0.3632(2) 0.0488(8) Uani 1 1 d . . . . .
N1 N 0.4689(2) 0.34516(10) 0.3882(2) 0.0240(6) Uani 1 1 d . . . . .
C1 C 0.6655(3) 0.34197(14) 0.3753(3) 0.0315(8) Uani 1 1 d . . . . .
C2 C 0.5794(4) 0.3733(2) 0.4067(4) 0.0350(12) Uani 0.7 1 d . . P . .
C2A C 0.5909(8) 0.3294(4) 0.4433(8) 0.019(2) Uani 0.3 1 d . . P . .
C3 C 0.4983(5) 0.3006(2) 0.4696(4) 0.0368(12) Uani 0.7 1 d . . P . .
C3A C 0.4712(10) 0.4061(4) 0.3746(9) 0.025(2) Uani 0.3 1 d . . P . .
C4 C 0.2648(3) 0.35094(15) 0.3841(3) 0.0335(8) Uani 1 1 d . . . . .
C5 C 0.3832(4) 0.3794(2) 0.4059(4) 0.0344(12) Uani 0.7 1 d . . P . .
C5A C 0.3960(8) 0.3350(4) 0.4488(8) 0.020(2) Uani 0.3 1 d . . P . .
C11 C 0.5887(3) 0.37164(12) 0.1470(3) 0.0289(7) Uani 1 1 d . . . . .
C12 C 0.6933(3) 0.39827(13) 0.1604(3) 0.0360(8) Uani 1 1 d . . . . .
C13 C 0.6893(4) 0.43637(15) 0.0880(4) 0.0507(12) Uani 1 1 d . . . . .
H13 H 0.7586 0.4551 0.0975 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5870(5) 0.44727(16) 0.0034(4) 0.0558(13) Uani 1 1 d . . . . .
H14 H 0.5864 0.4731 -0.0459 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4844(5) 0.42124(16) -0.0116(4) 0.0494(11) Uani 1 1 d . . . . .
H15 H 0.4137 0.4290 -0.0708 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4857(3) 0.38382(14) 0.0606(3) 0.0344(8) Uani 1 1 d . . . . .
H16 H 0.4150 0.3661 0.0509 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8965(4) 0.41284(19) 0.2691(4) 0.0593(13) Uani 1 1 d . . . . .
H17A H 0.9216 0.4119 0.2094 0.089 Uiso 1 1 calc R U . . .
H17B H 0.9589 0.3988 0.3330 0.089 Uiso 1 1 calc R U . . .
H17C H 0.8806 0.4484 0.2826 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6569(3) 0.26709(12) 0.2107(2) 0.0231(6) Uani 1 1 d . . . . .
C22 C 0.6522(3) 0.22012(13) 0.2597(3) 0.0271(7) Uani 1 1 d . . . . .
C23 C 0.7060(3) 0.17688(14) 0.2394(3) 0.0379(9) Uani 1 1 d . . . . .
H23 H 0.7028 0.1451 0.2720 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7640(3) 0.18059(15) 0.1717(3) 0.0402(9) Uani 1 1 d . . . . .
H24 H 0.8016 0.1512 0.1585 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7683(3) 0.22657(14) 0.1225(3) 0.0342(8) Uani 1 1 d . . . . .
H25 H 0.8079 0.2285 0.0754 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7149(3) 0.26961(13) 0.1421(3) 0.0282(7) Uani 1 1 d . . . . .
H26 H 0.7179 0.3011 0.1084 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5816(5) 0.17448(16) 0.3747(3) 0.0509(11) Uani 1 1 d . . . . .
H27A H 0.5419 0.1489 0.3196 0.076 Uiso 1 1 calc R U . . .
H27B H 0.5349 0.1807 0.4173 0.076 Uiso 1 1 calc R U . . .
H27C H 0.6596 0.1618 0.4210 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0988(3) 0.34314(13) 0.1587(2) 0.0242(7) Uani 1 1 d . . . . .
C32 C 0.1154(3) 0.39149(13) 0.1209(3) 0.0293(7) Uani 1 1 d . . . . .
C33 C 0.0228(3) 0.41510(14) 0.0391(3) 0.0349(8) Uani 1 1 d . . . . .
H33 H 0.0335 0.4479 0.0139 0.042 Uiso 1 1 calc R U . . .
C34 C -0.0851(3) 0.39064(15) -0.0057(3) 0.0378(8) Uani 1 1 d . . . . .
H34 H -0.1481 0.4069 -0.0617 0.045 Uiso 1 1 calc R U . . .
C35 C -0.1024(3) 0.34336(15) 0.0295(3) 0.0338(8) Uani 1 1 d . . . . .
H35 H -0.1767 0.3269 -0.0022 0.041 Uiso 1 1 calc R U . . .
C36 C -0.0102(3) 0.31952(14) 0.1122(3) 0.0286(7) Uani 1 1 d . . . . .
H36 H -0.0221 0.2868 0.1369 0.034 Uiso 1 1 calc R U . . .
C37 C 0.2529(4) 0.45628(17) 0.1237(4) 0.0546(12) Uani 1 1 d . . . . .
H37A H 0.2330 0.4504 0.0476 0.082 Uiso 1 1 calc R U . . .
H37B H 0.3372 0.4636 0.1595 0.082 Uiso 1 1 calc R U . . .
H37C H 0.2077 0.4855 0.1325 0.082 Uiso 1 1 calc R U . . .
C41 C 0.1732(3) 0.25046(14) 0.2852(3) 0.0308(8) Uani 1 1 d . . . . .
C42 C 0.0930(3) 0.24401(17) 0.3338(3) 0.0402(9) Uani 1 1 d . . . . .
C43 C 0.0585(4) 0.1947(2) 0.3493(4) 0.0575(14) Uani 1 1 d . . . . .
H43 H 0.0065 0.1900 0.3846 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1001(5) 0.1532(2) 0.3130(4) 0.0643(16) Uani 1 1 d . . . . .
H44 H 0.0748 0.1198 0.3223 0.077 Uiso 1 1 calc R U . . .
C45 C 0.1769(4) 0.15848(17) 0.2638(3) 0.0535(12) Uani 1 1 d . . . . .
H45 H 0.2042 0.1293 0.2387 0.064 Uiso 1 1 calc R U . . .
C46 C 0.2145(3) 0.20738(15) 0.2513(3) 0.0382(9) Uani 1 1 d . . . . .
H46 H 0.2695 0.2113 0.2190 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0271(4) 0.2834(3) 0.4139(4) 0.0725(18) Uani 1 1 d . . . . .
H47A H -0.1008 0.2684 0.3638 0.109 Uiso 1 1 calc R U . . .
H47B H -0.0429 0.3173 0.4360 0.109 Uiso 1 1 calc R U . . .
H47C H 0.0067 0.2612 0.4767 0.109 Uiso 1 1 calc R U . . .
P3 P 0.66314(13) 0.52520(4) 0.35804(10) 0.0576(3) Uani 1 1 d . . . . .
F1 F 0.7703(4) 0.55338(14) 0.4486(3) 0.0989(12) Uani 1 1 d . . . . .
F2 F 0.7089(5) 0.54800(17) 0.2744(3) 0.1124(14) Uani 1 1 d . . . . .
F3 F 0.5883(4) 0.57465(13) 0.3468(4) 0.1053(13) Uani 1 1 d . . . . .
F4 F 0.5603(4) 0.49737(16) 0.2663(3) 0.1087(13) Uani 1 1 d . . . . .
F5 F 0.6252(5) 0.50295(15) 0.4471(3) 0.1175(16) Uani 1 1 d . . . . .
F6 F 0.7381(4) 0.47529(14) 0.3716(3) 0.1145(15) Uani 1 1 d . . . . .
Cl2 Cl 0.9698(6) 0.46575(18) 0.7908(4) 0.0836(13) Uani 0.6 1 d . . P . .
Cl2A Cl 0.9920(14) 0.4704(4) 0.7819(9) 0.166(6) Uani 0.4 1 d . . P . .
Cl3 Cl 0.9092(7) 0.3824(2) 0.5996(6) 0.154(3) Uani 0.6 1 d . . P . .
Cl3A Cl 0.9008(5) 0.3664(2) 0.6106(5) 0.0547(10) Uani 0.4 1 d . . P . .
C6 C 0.9010(7) 0.4756(3) 0.6491(5) 0.092(2) Uani 1 1 d . . . . .
C7 C 0.9479(7) 0.4387(4) 0.5937(5) 0.127(4) Uani 1 1 d . . . . .
H7A H 1.0350 0.4404 0.6255 0.153 Uiso 1 1 calc R U . . .
H7B H 0.9213 0.4489 0.5179 0.153 Uiso 1 1 calc R U . . .
O6 O 0.3671(14) 0.5343(7) 0.3598(15) 0.064(5) Uani 0.2 1 d . . P . .
O5 O 0.9022(12) 0.3181(6) 0.2276(12) 0.049(4) Uani 0.2 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.086(3) . ?
Pd1 P1 2.2962(8) . ?
Pd1 Cl1 2.3036(8) . ?
Pd1 P2 2.3055(8) . ?
P1 C21 1.803(3) . ?
P1 C11 1.810(3) . ?
P1 C1 1.839(3) . ?
P2 C41 1.811(3) . ?
P2 C31 1.813(3) . ?
P2 C4 1.843(3) . ?
O1 C12 1.355(5) . ?
O1 C17 1.436(5) . ?
O2 C22 1.348(4) . ?
O2 C27 1.441(4) . ?
O3 C32 1.358(4) . ?
O3 C37 1.429(5) . ?
O4 C42 1.365(5) . ?
O4 C47 1.433(5) . ?
N1 C2A 1.455(10) . ?
N1 C5 1.476(6) . ?
N1 C5A 1.466(10) . ?
N1 C2 1.482(5) . ?
N1 C3 1.550(6) . ?
N1 C3A 1.603(10) . ?
C1 C2 1.530(6) . ?
C1 C2A 1.577(10) . ?
C2 C2A 1.236(12) . ?
C2 C3A 1.501(12) . ?
C2A C3 1.526(11) . ?
C3 C5A 1.484(12) . ?
C3A C5 1.489(12) . ?
C4 C5A 1.567(10) . ?
C4 C5 1.562(6) . ?
C5 C5A 1.279(12) . ?
C11 C16 1.390(5) . ?
C11 C12 1.415(5) . ?
C12 C13 1.388(6) . ?
C13 C14 1.366(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.385(5) . ?
C21 C22 1.409(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.387(5) . ?
C31 C32 1.408(5) . ?
C32 C33 1.389(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.387(6) . ?
C41 C42 1.402(5) . ?
C42 C43 1.398(6) . ?
C43 C44 1.373(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
P3 F3 1.560(4) . ?
P3 F4 1.568(4) . ?
P3 F6 1.567(4) . ?
P3 F5 1.575(4) . ?
P3 F2 1.575(4) . ?
P3 F1 1.592(4) . ?
Cl2 C6 1.798(8) . ?
Cl2A C6 1.721(14) . ?
Cl3 C7 1.558(12) . ?
Cl3A C7 2.016(12) . ?
C6 C7 1.476(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P1 85.69(8) . . ?
N1 Pd1 Cl1 177.02(8) . . ?
P1 Pd1 Cl1 93.93(3) . . ?
N1 Pd1 P2 84.67(8) . . ?
P1 Pd1 P2 169.75(3) . . ?
Cl1 Pd1 P2 95.87(3) . . ?
C21 P1 C11 106.09(15) . . ?
C21 P1 C1 108.02(15) . . ?
C11 P1 C1 109.46(17) . . ?
C21 P1 Pd1 119.48(10) . . ?
C11 P1 Pd1 112.94(12) . . ?
C1 P1 Pd1 100.41(11) . . ?
C41 P2 C31 106.46(15) . . ?
C41 P2 C4 108.35(17) . . ?
C31 P2 C4 107.99(16) . . ?
C41 P2 Pd1 115.05(12) . . ?
C31 P2 Pd1 117.12(11) . . ?
C4 P2 Pd1 101.33(11) . . ?
C12 O1 C17 117.9(3) . . ?
C22 O2 C27 117.9(3) . . ?
C32 O3 C37 117.9(3) . . ?
C42 O4 C47 117.6(4) . . ?
C2A N1 C5 138.7(5) . . ?
C2A N1 C5A 113.5(6) . . ?
C5 N1 C5A 51.5(5) . . ?
C2A N1 C2 49.7(5) . . ?
C5 N1 C2 110.1(3) . . ?
C5A N1 C2 136.2(5) . . ?
C2A N1 C3 60.9(5) . . ?
C5 N1 C3 108.5(3) . . ?
C5A N1 C3 58.9(5) . . ?
C2 N1 C3 108.0(3) . . ?
C2A N1 C3A 106.2(6) . . ?
C5 N1 C3A 57.6(5) . . ?
C5A N1 C3A 106.7(6) . . ?
C2 N1 C3A 58.1(5) . . ?
C3 N1 C3A 144.9(5) . . ?
C2A N1 Pd1 109.7(4) . . ?
C5 N1 Pd1 111.5(2) . . ?
C5A N1 Pd1 111.6(4) . . ?
C2 N1 Pd1 112.1(2) . . ?
C3 N1 Pd1 106.3(2) . . ?
C3A N1 Pd1 108.8(4) . . ?
C2 C1 C2A 46.8(4) . . ?
C2 C1 P1 106.0(3) . . ?
C2A C1 P1 109.1(4) . . ?
C2A C2 N1 64.0(5) . . ?
C2A C2 C3A 126.5(7) . . ?
N1 C2 C3A 65.0(4) . . ?
C2A C2 C1 68.6(5) . . ?
N1 C2 C1 112.5(4) . . ?
C3A C2 C1 149.4(6) . . ?
C2 C2A N1 66.3(5) . . ?
C2 C2A C3 125.0(8) . . ?
N1 C2A C3 62.6(4) . . ?
C2 C2A C1 64.6(5) . . ?
N1 C2A C1 111.3(6) . . ?
C3 C2A C1 155.1(7) . . ?
C5A C3 C2A 108.5(6) . . ?
C5A C3 N1 57.8(4) . . ?
C2A C3 N1 56.5(4) . . ?
C5 C3A C2 108.4(7) . . ?
C5 C3A N1 56.9(4) . . ?
C2 C3A N1 56.9(4) . . ?
C5A C4 C5 48.2(4) . . ?
C5A C4 P2 102.8(4) . . ?
C5 C4 P2 109.5(3) . . ?
C5A C5 N1 63.9(5) . . ?
C5A C5 C3A 125.6(7) . . ?
N1 C5 C3A 65.5(5) . . ?
C5A C5 C4 66.1(5) . . ?
N1 C5 C4 111.1(4) . . ?
C3A C5 C4 154.6(6) . . ?
C5 C5A N1 64.6(5) . . ?
C5 C5A C3 125.4(8) . . ?
N1 C5A C3 63.4(5) . . ?
C5 C5A C4 65.7(5) . . ?
N1 C5A C4 111.3(6) . . ?
C3 C5A C4 152.0(7) . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 P1 118.1(3) . . ?
C12 C11 P1 123.1(3) . . ?
O1 C12 C13 125.3(4) . . ?
O1 C12 C11 115.7(3) . . ?
C13 C12 C11 119.0(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 P1 122.2(3) . . ?
C22 C21 P1 118.3(2) . . ?
O2 C22 C23 125.2(3) . . ?
O2 C22 C21 114.9(3) . . ?
C23 C22 C21 119.9(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P2 122.5(3) . . ?
C32 C31 P2 118.4(2) . . ?
O3 C32 C33 124.7(3) . . ?
O3 C32 C31 115.3(3) . . ?
C33 C32 C31 119.9(3) . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 117.9(3) . . ?
C42 C41 P2 123.3(3) . . ?
O4 C42 C43 124.6(4) . . ?
O4 C42 C41 115.6(3) . . ?
C43 C42 C41 119.8(4) . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 121.8(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 118.8(5) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C41 C46 C45 121.2(4) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F3 P3 F4 92.4(3) . . ?
F3 P3 F6 178.8(3) . . ?
F4 P3 F6 88.0(3) . . ?
F3 P3 F5 92.1(2) . . ?
F4 P3 F5 93.0(3) . . ?
F6 P3 F5 86.8(2) . . ?
F3 P3 F2 89.1(3) . . ?
F4 P3 F2 90.3(2) . . ?
F6 P3 F2 92.1(3) . . ?
F5 P3 F2 176.5(3) . . ?
F3 P3 F1 88.5(2) . . ?
F4 P3 F1 177.9(3) . . ?
F6 P3 F1 91.1(2) . . ?
F5 P3 F1 88.9(3) . . ?
F2 P3 F1 87.8(2) . . ?
C7 C6 Cl2A 105.2(7) . . ?
C7 C6 Cl2 110.0(5) . . ?
C6 C7 Cl3 113.4(7) . . ?
C6 C7 Cl3A 111.2(6) . . ?
C6 C7 H7A 108.9 . . ?
Cl3 C7 H7A 108.9 . . ?
Cl3A C7 H7A 107.8 . . ?
C6 C7 H7B 108.9 . . ?
Cl3 C7 H7B 108.9 . . ?
Cl3A C7 H7B 112.2 . . ?
H7A C7 H7B 107.7 . . ?

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
C21 P1 C1 C2 -159.3(3) . . . . ?
C11 P1 C1 C2 85.6(3) . . . . ?
Pd1 P1 C1 C2 -33.5(3) . . . . ?
C21 P1 C1 C2A -110.2(4) . . . . ?
C11 P1 C1 C2A 134.7(4) . . . . ?
Pd1 P1 C1 C2A 15.7(4) . . . . ?
C5 N1 C2 C2A 137.5(6) . . . . ?
C5A N1 C2 C2A 82.6(9) . . . . ?
C3 N1 C2 C2A 19.2(6) . . . . ?
C3A N1 C2 C2A 163.3(7) . . . . ?
Pd1 N1 C2 C2A -97.6(5) . . . . ?
C2A N1 C2 C3A -163.3(7) . . . . ?
C5 N1 C2 C3A -25.8(6) . . . . ?
C5A N1 C2 C3A -80.7(8) . . . . ?
C3 N1 C2 C3A -144.1(5) . . . . ?
Pd1 N1 C2 C3A 99.0(5) . . . . ?
C2A N1 C2 C1 50.1(6) . . . . ?
C5 N1 C2 C1 -172.4(4) . . . . ?
C5A N1 C2 C1 132.7(7) . . . . ?
C3 N1 C2 C1 69.3(5) . . . . ?
C3A N1 C2 C1 -146.6(6) . . . . ?
Pd1 N1 C2 C1 -47.5(5) . . . . ?
P1 C1 C2 C2A 101.4(5) . . . . ?
C2A C1 C2 N1 -47.8(5) . . . . ?
P1 C1 C2 N1 53.7(4) . . . . ?
C2A C1 C2 C3A -126.3(12) . . . . ?
P1 C1 C2 C3A -24.9(11) . . . . ?
C3A C2 C2A N1 18.9(8) . . . . ?
C1 C2 C2A N1 -130.4(4) . . . . ?
N1 C2 C2A C3 -22.8(7) . . . . ?
C3A C2 C2A C3 -4.0(13) . . . . ?
C1 C2 C2A C3 -153.3(9) . . . . ?
N1 C2 C2A C1 130.4(4) . . . . ?
C3A C2 C2A C1 149.3(8) . . . . ?
C5 N1 C2A C2 -73.8(8) . . . . ?
C5A N1 C2A C2 -131.6(6) . . . . ?
C3 N1 C2A C2 -159.0(6) . . . . ?
C3A N1 C2A C2 -14.7(6) . . . . ?
Pd1 N1 C2A C2 102.8(4) . . . . ?
C5 N1 C2A C3 85.3(7) . . . . ?
C5A N1 C2A C3 27.5(6) . . . . ?
C2 N1 C2A C3 159.0(6) . . . . ?
C3A N1 C2A C3 144.4(5) . . . . ?
Pd1 N1 C2A C3 -98.2(4) . . . . ?
C5 N1 C2A C1 -121.3(7) . . . . ?
C5A N1 C2A C1 -179.1(6) . . . . ?
C2 N1 C2A C1 -47.5(5) . . . . ?
C3 N1 C2A C1 153.4(8) . . . . ?
C3A N1 C2A C1 -62.2(8) . . . . ?
Pd1 N1 C2A C1 55.2(7) . . . . ?
P1 C1 C2A C2 -94.3(5) . . . . ?
C2 C1 C2A N1 48.4(5) . . . . ?
P1 C1 C2A N1 -45.9(7) . . . . ?
C2 C1 C2A C3 119.0(19) . . . . ?
P1 C1 C2A C3 24.7(19) . . . . ?
C2 C2A C3 C5A -2.6(11) . . . . ?
N1 C2A C3 C5A -26.2(6) . . . . ?
C1 C2A C3 C5A -107.9(18) . . . . ?
C2 C2A C3 N1 23.6(7) . . . . ?
C1 C2A C3 N1 -81.8(17) . . . . ?
C2A N1 C3 C5A 150.4(7) . . . . ?
C5 N1 C3 C5A 14.3(5) . . . . ?
C2 N1 C3 C5A 133.7(5) . . . . ?
C3A N1 C3 C5A 74.0(9) . . . . ?
Pd1 N1 C3 C5A -105.8(5) . . . . ?
C5 N1 C3 C2A -136.1(5) . . . . ?
C5A N1 C3 C2A -150.4(7) . . . . ?
C2 N1 C3 C2A -16.7(5) . . . . ?
C3A N1 C3 C2A -76.4(9) . . . . ?
Pd1 N1 C3 C2A 103.8(5) . . . . ?
C2A C2 C3A C5 6.6(12) . . . . ?
N1 C2 C3A C5 25.3(5) . . . . ?
C1 C2 C3A C5 117.6(10) . . . . ?
C2A C2 C3A N1 -18.7(8) . . . . ?
C1 C2 C3A N1 92.3(10) . . . . ?
C2A N1 C3A C5 -137.9(5) . . . . ?
C5A N1 C3A C5 -16.5(6) . . . . ?
C2 N1 C3A C5 -151.1(6) . . . . ?
C3 N1 C3A C5 -75.7(9) . . . . ?
Pd1 N1 C3A C5 104.1(4) . . . . ?
C2A N1 C3A C2 13.2(6) . . . . ?
C5 N1 C3A C2 151.1(6) . . . . ?
C5A N1 C3A C2 134.6(5) . . . . ?
C3 N1 C3A C2 75.4(9) . . . . ?
Pd1 N1 C3A C2 -104.9(4) . . . . ?
C41 P2 C4 C5A 86.6(4) . . . . ?
C31 P2 C4 C5A -158.4(4) . . . . ?
Pd1 P2 C4 C5A -34.8(4) . . . . ?
C41 P2 C4 C5 136.5(3) . . . . ?
C31 P2 C4 C5 -108.5(3) . . . . ?
Pd1 P2 C4 C5 15.1(3) . . . . ?
C2A N1 C5 C5A -82.4(9) . . . . ?
C2 N1 C5 C5A -133.7(6) . . . . ?
C3 N1 C5 C5A -15.7(6) . . . . ?
C3A N1 C5 C5A -159.6(7) . . . . ?
Pd1 N1 C5 C5A 101.1(5) . . . . ?
C2A N1 C5 C3A 77.2(9) . . . . ?
C5A N1 C5 C3A 159.6(7) . . . . ?
C2 N1 C5 C3A 25.9(6) . . . . ?
C3 N1 C5 C3A 144.0(6) . . . . ?
Pd1 N1 C5 C3A -99.3(5) . . . . ?
C2A N1 C5 C4 -130.1(7) . . . . ?
C5A N1 C5 C4 -47.7(5) . . . . ?
C2 N1 C5 C4 178.6(4) . . . . ?
C3 N1 C5 C4 -63.4(4) . . . . ?
C3A N1 C5 C4 152.7(6) . . . . ?
Pd1 N1 C5 C4 53.4(4) . . . . ?
C2 C3A C5 C5A -2.7(11) . . . . ?
N1 C3A C5 C5A 22.6(8) . . . . ?
C2 C3A C5 N1 -25.3(5) . . . . ?
C2 C3A C5 C4 -113.1(13) . . . . ?
N1 C3A C5 C4 -87.8(13) . . . . ?
P2 C4 C5 C5A -89.9(5) . . . . ?
C5A C4 C5 N1 46.6(5) . . . . ?
P2 C4 C5 N1 -43.4(4) . . . . ?
C5A C4 C5 C3A 123.5(15) . . . . ?
P2 C4 C5 C3A 33.6(14) . . . . ?
C3A C5 C5A N1 -22.9(8) . . . . ?
C4 C5 C5A N1 131.0(4) . . . . ?
N1 C5 C5A C3 19.2(7) . . . . ?
C3A C5 C5A C3 -3.8(13) . . . . ?
C4 C5 C5A C3 150.2(10) . . . . ?
N1 C5 C5A C4 -131.0(4) . . . . ?
C3A C5 C5A C4 -153.9(7) . . . . ?
C2A N1 C5A C5 134.5(6) . . . . ?
C2 N1 C5A C5 78.8(7) . . . . ?
C3 N1 C5A C5 162.6(6) . . . . ?
C3A N1 C5A C5 17.9(6) . . . . ?
Pd1 N1 C5A C5 -100.9(4) . . . . ?
C2A N1 C5A C3 -28.1(6) . . . . ?
C5 N1 C5A C3 -162.6(6) . . . . ?
C2 N1 C5A C3 -83.8(7) . . . . ?
C3A N1 C5A C3 -144.7(5) . . . . ?
Pd1 N1 C5A C3 96.5(4) . . . . ?
C2A N1 C5A C4 -178.0(6) . . . . ?
C5 N1 C5A C4 47.6(5) . . . . ?
C2 N1 C5A C4 126.4(6) . . . . ?
C3 N1 C5A C4 -149.9(8) . . . . ?
C3A N1 C5A C4 65.4(8) . . . . ?
Pd1 N1 C5A C4 -53.3(7) . . . . ?
C2A C3 C5A C5 6.4(11) . . . . ?
N1 C3 C5A C5 -19.4(7) . . . . ?
C2A C3 C5A N1 25.8(6) . . . . ?
C2A C3 C5A C4 111.4(16) . . . . ?
N1 C3 C5A C4 85.6(16) . . . . ?
P2 C4 C5A C5 104.8(4) . . . . ?
C5 C4 C5A N1 -47.0(5) . . . . ?
P2 C4 C5A N1 57.8(7) . . . . ?
C5 C4 C5A C3 -120.2(17) . . . . ?
P2 C4 C5A C3 -15.3(17) . . . . ?
C21 P1 C11 C16 107.2(3) . . . . ?
C1 P1 C11 C16 -136.5(3) . . . . ?
Pd1 P1 C11 C16 -25.6(3) . . . . ?
C21 P1 C11 C12 -72.1(3) . . . . ?
C1 P1 C11 C12 44.2(3) . . . . ?
Pd1 P1 C11 C12 155.2(3) . . . . ?
C17 O1 C12 C13 9.9(5) . . . . ?
C17 O1 C12 C11 -171.9(3) . . . . ?
C16 C11 C12 O1 -177.0(3) . . . . ?
P1 C11 C12 O1 2.2(4) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
P1 C11 C12 C13 -179.5(3) . . . . ?
O1 C12 C13 C14 176.4(4) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
P1 C11 C16 C15 -179.4(3) . . . . ?
C11 P1 C21 C26 6.2(3) . . . . ?
C1 P1 C21 C26 -111.1(3) . . . . ?
Pd1 P1 C21 C26 135.2(2) . . . . ?
C11 P1 C21 C22 -171.8(2) . . . . ?
C1 P1 C21 C22 70.9(3) . . . . ?
Pd1 P1 C21 C22 -42.8(3) . . . . ?
C27 O2 C22 C23 -2.7(5) . . . . ?
C27 O2 C22 C21 177.7(3) . . . . ?
C26 C21 C22 O2 180.0(3) . . . . ?
P1 C21 C22 O2 -1.9(4) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
P1 C21 C22 C23 178.4(3) . . . . ?
O2 C22 C23 C24 -179.3(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
P1 C21 C26 C25 -178.5(3) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C41 P2 C31 C36 -0.6(3) . . . . ?
C4 P2 C31 C36 -116.8(3) . . . . ?
Pd1 P2 C31 C36 129.7(2) . . . . ?
C41 P2 C31 C32 -177.0(3) . . . . ?
C4 P2 C31 C32 66.8(3) . . . . ?
Pd1 P2 C31 C32 -46.7(3) . . . . ?
C37 O3 C32 C33 -9.9(5) . . . . ?
C37 O3 C32 C31 170.0(3) . . . . ?
C36 C31 C32 O3 -179.1(3) . . . . ?
P2 C31 C32 O3 -2.6(4) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
P2 C31 C32 C33 177.3(3) . . . . ?
O3 C32 C33 C34 179.2(3) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
P2 C31 C36 C35 -176.7(3) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C31 P2 C41 C46 109.3(3) . . . . ?
C4 P2 C41 C46 -134.7(3) . . . . ?
Pd1 P2 C41 C46 -22.2(3) . . . . ?
C31 P2 C41 C42 -69.3(3) . . . . ?
C4 P2 C41 C42 46.6(3) . . . . ?
Pd1 P2 C41 C42 159.2(2) . . . . ?
C47 O4 C42 C43 0.3(5) . . . . ?
C47 O4 C42 C41 -179.6(3) . . . . ?
C46 C41 C42 O4 -178.7(3) . . . . ?
P2 C41 C42 O4 -0.1(4) . . . . ?
C46 C41 C42 C43 1.4(5) . . . . ?
P2 C41 C42 C43 180.0(3) . . . . ?
O4 C42 C43 C44 177.7(4) . . . . ?
C41 C42 C43 C44 -2.4(6) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C44 C45 C46 0.6(6) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
P2 C41 C46 C45 -178.0(3) . . . . ?
C44 C45 C46 C41 -1.7(6) . . . . ?
Cl2A C6 C7 Cl3 80.6(7) . . . . ?
Cl2 C6 C7 Cl3 69.6(7) . . . . ?
Cl2A C6 C7 Cl3A 77.8(7) . . . . ?
Cl2 C6 C7 Cl3A 66.8(6) . . . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1874809'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[PdCl2(PNP-C1-Me)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 Cl2 N O4 P2 Pd, C2 H3 N'
_chemical_formula_sum            'C33 H38 Cl2 N2 O4 P2 Pd'
_chemical_formula_weight         765.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.9976(2)
_cell_length_b                   18.6574(3)
_cell_length_c                   14.6755(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1692(5)
_cell_angle_gamma                90
_cell_volume                     3434.83(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9650
_cell_measurement_theta_min      5.23
_cell_measurement_theta_max      52.80

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   0.866
_exptl_transmission_factor_max   0.901
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            37453
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6091
_reflns_number_gt                5515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+3.6303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6033
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34156(2) 0.82561(2) 0.57649(2) 0.01476(6) Uani 1 1 d . . . . .
Cl1 Cl 0.50288(4) 0.85741(3) 0.68357(4) 0.02237(12) Uani 1 1 d . . . . .
Cl2 Cl 0.24352(4) 0.88629(3) 0.66885(4) 0.02207(12) Uani 1 1 d . . . . .
P1 P 0.43851(4) 0.77924(3) 0.48512(4) 0.01621(11) Uani 1 1 d . . . . .
P2 P 0.18439(4) 0.78634(3) 0.48370(4) 0.01681(12) Uani 1 1 d . . . . .
O1 O 0.56586(14) 0.68208(9) 0.39353(12) 0.0333(4) Uani 1 1 d . . . . .
O2 O 0.39225(12) 0.91802(8) 0.39289(12) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.24505(15) 0.65000(9) 0.56731(14) 0.0400(5) Uani 1 1 d . . . . .
O4 O -0.04354(12) 0.78046(8) 0.36811(11) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.28470(14) 0.69793(10) 0.38013(13) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.35831(18) 0.75346(12) 0.36735(15) 0.0225(5) Uani 1 1 d . . . . .
H1A H 0.3184 0.7954 0.3346 0.027 Uiso 1 1 calc R U . . .
H1B H 0.4048 0.7350 0.3289 0.027 Uiso 1 1 calc R U . . .
C2 C 0.18138(17) 0.72689(12) 0.38138(16) 0.0233(5) Uani 1 1 d . . . . .
H2A H 0.1321 0.6866 0.3821 0.028 Uiso 1 1 calc R U . . .
H2B H 0.1525 0.7543 0.3224 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2748(2) 0.64000(14) 0.3106(2) 0.0409(7) Uani 1 1 d . . . . .
H3A H 0.2259 0.6033 0.3224 0.061 Uiso 1 1 calc R U . . .
H3B H 0.3450 0.6186 0.3160 0.061 Uiso 1 1 calc R U . . .
H3C H 0.2469 0.6595 0.2469 0.061 Uiso 1 1 calc R U . . .
C11 C 0.51397(17) 0.69968(11) 0.53404(15) 0.0199(4) Uani 1 1 d . . . . .
C12 C 0.57046(19) 0.65857(12) 0.48211(17) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.6289(2) 0.59916(14) 0.5233(2) 0.0402(7) Uani 1 1 d . . . . .
H13 H 0.6673 0.5719 0.4885 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6313(2) 0.57965(15) 0.6147(2) 0.0431(7) Uani 1 1 d . . . . .
H14 H 0.6712 0.5388 0.6422 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5766(2) 0.61875(14) 0.66619(19) 0.0347(6) Uani 1 1 d . . . . .
H15 H 0.5786 0.6051 0.7290 0.042 Uiso 1 1 calc R U . . .
C16 C 0.51823(18) 0.67843(12) 0.62559(16) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.4804 0.7053 0.6613 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6253(3) 0.64479(19) 0.3393(2) 0.0571(9) Uani 1 1 d . . . . .
H17A H 0.6182 0.6697 0.2792 0.086 Uiso 1 1 calc R U . . .
H17B H 0.5979 0.5958 0.3271 0.086 Uiso 1 1 calc R U . . .
H17C H 0.7006 0.6432 0.3745 0.086 Uiso 1 1 calc R U . . .
C21 C 0.53552(17) 0.84306(11) 0.46418(15) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.50024(17) 0.90742(12) 0.41719(15) 0.0210(5) Uani 1 1 d . . . . .
C23 C 0.57304(19) 0.95595(12) 0.39683(16) 0.0253(5) Uani 1 1 d . . . . .
H23 H 0.5490 0.9995 0.3648 0.030 Uiso 1 1 calc R U . . .
C24 C 0.68110(19) 0.93965(13) 0.42410(17) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.7309 0.9719 0.4093 0.034 Uiso 1 1 calc R U . . .
C25 C 0.71699(18) 0.87721(13) 0.47249(17) 0.0277(5) Uani 1 1 d . . . . .
H25 H 0.7912 0.8671 0.4917 0.033 Uiso 1 1 calc R U . . .
C26 C 0.64454(18) 0.82930(12) 0.49312(16) 0.0242(5) Uani 1 1 d . . . . .
H26 H 0.6696 0.7867 0.5273 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3527(2) 0.98301(13) 0.34373(19) 0.0324(6) Uani 1 1 d . . . . .
H27A H 0.2747 0.9833 0.3282 0.049 Uiso 1 1 calc R U . . .
H27B H 0.3759 0.9859 0.2854 0.049 Uiso 1 1 calc R U . . .
H27C H 0.3806 1.0243 0.3840 0.049 Uiso 1 1 calc R U . . .
C31 C 0.11579(18) 0.73764(12) 0.55770(15) 0.0246(5) Uani 1 1 d . . . . .
C32 C 0.1566(2) 0.67072(13) 0.59361(17) 0.0308(6) Uani 1 1 d . . . . .
C33 C 0.1084(3) 0.63185(16) 0.6515(2) 0.0460(7) Uani 1 1 d . . . . .
H33 H 0.1361 0.5865 0.6754 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0196(3) 0.65967(18) 0.6742(2) 0.0533(9) Uani 1 1 d . . . . .
H34 H -0.0140 0.6328 0.7133 0.064 Uiso 1 1 calc R U . . .
C35 C -0.0209(2) 0.72542(18) 0.6410(2) 0.0477(7) Uani 1 1 d . . . . .
H35 H -0.0817 0.7439 0.6575 0.057 Uiso 1 1 calc R U . . .
C36 C 0.0276(2) 0.76501(14) 0.58322(17) 0.0318(6) Uani 1 1 d . . . . .
H36 H 0.0004 0.8109 0.5611 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2839(3) 0.57814(14) 0.5843(2) 0.0494(8) Uani 1 1 d . . . . .
H37A H 0.3433 0.5711 0.5557 0.074 Uiso 1 1 calc R U . . .
H37B H 0.2265 0.5444 0.5563 0.074 Uiso 1 1 calc R U . . .
H37C H 0.3083 0.5697 0.6524 0.074 Uiso 1 1 calc R U . . .
C41 C 0.09754(16) 0.86008(11) 0.43203(15) 0.0185(4) Uani 1 1 d . . . . .
C42 C -0.00988(17) 0.84963(12) 0.38119(15) 0.0211(5) Uani 1 1 d . . . . .
C43 C -0.07451(18) 0.90839(13) 0.34815(16) 0.0251(5) Uani 1 1 d . . . . .
H43 H -0.1478 0.9015 0.3173 0.030 Uiso 1 1 calc R U . . .
C44 C -0.03211(19) 0.97718(13) 0.36011(17) 0.0297(5) Uani 1 1 d . . . . .
H44 H -0.0768 1.0172 0.3377 0.036 Uiso 1 1 calc R U . . .
C45 C 0.07428(19) 0.98789(12) 0.40425(16) 0.0273(5) Uani 1 1 d . . . . .
H45 H 0.1037 1.0348 0.4095 0.033 Uiso 1 1 calc R U . . .
C46 C 0.13791(18) 0.92947(12) 0.44093(15) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.2107 0.9371 0.4728 0.027 Uiso 1 1 calc R U . . .
C47 C -0.14979(18) 0.76823(14) 0.30994(18) 0.0318(6) Uani 1 1 d . . . . .
H47A H -0.1611 0.7167 0.2988 0.048 Uiso 1 1 calc R U . . .
H47B H -0.1590 0.7930 0.2494 0.048 Uiso 1 1 calc R U . . .
H47C H -0.2017 0.7867 0.3420 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1009(3) 0.50712(16) 0.3983(2) 0.0598(7) Uani 1 1 d . . . . .
C4 C 0.0294(3) 0.54313(16) 0.3985(2) 0.0428(7) Uani 1 1 d . . . . .
C5 C -0.0596(2) 0.58828(17) 0.4003(2) 0.0500(8) Uani 1 1 d . . . . .
H5A H -0.0349 0.6377 0.4140 0.075 Uiso 1 1 calc R U . . .
H5B H -0.0924 0.5715 0.4494 0.075 Uiso 1 1 calc R U . . .
H5C H -0.1122 0.5865 0.3388 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2403(5) . ?
Pd1 P2 2.2602(5) . ?
Pd1 Cl1 2.3438(5) . ?
Pd1 Cl2 2.3762(5) . ?
P1 C21 1.818(2) . ?
P1 C11 1.820(2) . ?
P1 C1 1.834(2) . ?
P2 C41 1.815(2) . ?
P2 C31 1.818(2) . ?
P2 C2 1.859(2) . ?
O1 C12 1.358(3) . ?
O1 C17 1.426(3) . ?
O2 C22 1.369(3) . ?
O2 C27 1.435(3) . ?
O3 C32 1.361(3) . ?
O3 C37 1.431(3) . ?
O4 C42 1.360(3) . ?
O4 C47 1.439(3) . ?
N1 C2 1.452(3) . ?
N1 C1 1.455(3) . ?
N1 C3 1.469(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C16 1.388(3) . ?
C11 C12 1.415(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.393(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.392(4) . ?
C31 C32 1.404(3) . ?
C32 C33 1.385(4) . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.390(3) . ?
C41 C42 1.414(3) . ?
C42 C43 1.389(3) . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N2 C4 1.147(4) . ?
C4 C5 1.437(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 94.33(2) . . ?
P1 Pd1 Cl1 87.39(2) . . ?
P2 Pd1 Cl1 174.24(2) . . ?
P1 Pd1 Cl2 174.26(2) . . ?
P2 Pd1 Cl2 87.88(2) . . ?
Cl1 Pd1 Cl2 90.926(19) . . ?
C21 P1 C11 105.96(10) . . ?
C21 P1 C1 105.12(10) . . ?
C11 P1 C1 105.82(10) . . ?
C21 P1 Pd1 111.83(7) . . ?
C11 P1 Pd1 114.10(7) . . ?
C1 P1 Pd1 113.29(7) . . ?
C41 P2 C31 106.24(10) . . ?
C41 P2 C2 103.62(10) . . ?
C31 P2 C2 105.92(11) . . ?
C41 P2 Pd1 111.80(7) . . ?
C31 P2 Pd1 108.01(7) . . ?
C2 P2 Pd1 120.32(7) . . ?
C12 O1 C17 118.8(2) . . ?
C22 O2 C27 117.42(17) . . ?
C32 O3 C37 120.1(2) . . ?
C42 O4 C47 117.22(18) . . ?
C2 N1 C1 112.22(18) . . ?
C2 N1 C3 111.68(18) . . ?
C1 N1 C3 112.04(19) . . ?
N1 C1 P1 107.22(15) . . ?
N1 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 P2 114.09(15) . . ?
N1 C2 H2A 108.7 . . ?
P2 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
P2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 P1 119.72(16) . . ?
C12 C11 P1 122.13(17) . . ?
O1 C12 C13 123.8(2) . . ?
O1 C12 C11 116.2(2) . . ?
C13 C12 C11 120.0(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.5(2) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 P1 121.54(17) . . ?
C22 C21 P1 119.50(16) . . ?
O2 C22 C23 123.8(2) . . ?
O2 C22 C21 115.68(19) . . ?
C23 C22 C21 120.5(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P2 122.96(18) . . ?
C32 C31 P2 118.20(19) . . ?
O3 C32 C33 125.2(2) . . ?
O3 C32 C31 114.2(2) . . ?
C33 C32 C31 120.6(3) . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.3(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.31(19) . . ?
C46 C41 P2 119.24(16) . . ?
C42 C41 P2 122.44(16) . . ?
O4 C42 C43 123.8(2) . . ?
O4 C42 C41 116.23(19) . . ?
C43 C42 C41 119.9(2) . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.4(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C41 121.5(2) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C4 C5 179.1(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 P1 95.07(18) . . . . ?
C3 N1 C1 P1 -138.36(18) . . . . ?
C21 P1 C1 N1 175.54(14) . . . . ?
C11 P1 C1 N1 63.67(16) . . . . ?
Pd1 P1 C1 N1 -62.07(15) . . . . ?
C1 N1 C2 P2 -65.5(2) . . . . ?
C3 N1 C2 P2 167.74(18) . . . . ?
C41 P2 C2 N1 137.76(16) . . . . ?
C31 P2 C2 N1 -110.63(17) . . . . ?
Pd1 P2 C2 N1 12.0(2) . . . . ?
C21 P1 C11 C16 115.59(19) . . . . ?
C1 P1 C11 C16 -133.12(19) . . . . ?
Pd1 P1 C11 C16 -7.9(2) . . . . ?
C21 P1 C11 C12 -63.5(2) . . . . ?
C1 P1 C11 C12 47.7(2) . . . . ?
Pd1 P1 C11 C12 172.99(17) . . . . ?
C17 O1 C12 C13 -1.0(4) . . . . ?
C17 O1 C12 C11 177.1(3) . . . . ?
C16 C11 C12 O1 -178.7(2) . . . . ?
P1 C11 C12 O1 0.4(3) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
P1 C11 C12 C13 178.6(2) . . . . ?
O1 C12 C13 C14 178.6(3) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
P1 C11 C16 C15 -178.81(19) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C11 P1 C21 C26 -6.1(2) . . . . ?
C1 P1 C21 C26 -117.88(19) . . . . ?
Pd1 P1 C21 C26 118.79(17) . . . . ?
C11 P1 C21 C22 173.36(17) . . . . ?
C1 P1 C21 C22 61.58(19) . . . . ?
Pd1 P1 C21 C22 -61.75(18) . . . . ?
C27 O2 C22 C23 0.0(3) . . . . ?
C27 O2 C22 C21 -179.4(2) . . . . ?
C26 C21 C22 O2 -178.50(19) . . . . ?
P1 C21 C22 O2 2.0(3) . . . . ?
C26 C21 C22 C23 2.1(3) . . . . ?
P1 C21 C22 C23 -177.33(17) . . . . ?
O2 C22 C23 C24 -179.5(2) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C22 C21 C26 C25 -2.5(3) . . . . ?
P1 C21 C26 C25 176.94(18) . . . . ?
C41 P2 C31 C36 -13.5(2) . . . . ?
C2 P2 C31 C36 -123.2(2) . . . . ?
Pd1 P2 C31 C36 106.64(19) . . . . ?
C41 P2 C31 C32 169.20(17) . . . . ?
C2 P2 C31 C32 59.4(2) . . . . ?
Pd1 P2 C31 C32 -70.70(18) . . . . ?
C37 O3 C32 C33 12.0(4) . . . . ?
C37 O3 C32 C31 -168.8(2) . . . . ?
C36 C31 C32 O3 -177.7(2) . . . . ?
P2 C31 C32 O3 -0.2(3) . . . . ?
C36 C31 C32 C33 1.6(3) . . . . ?
P2 C31 C32 C33 179.03(19) . . . . ?
O3 C32 C33 C34 178.9(3) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
P2 C31 C36 C35 -179.3(2) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C31 P2 C41 C46 127.04(18) . . . . ?
C2 P2 C41 C46 -121.59(18) . . . . ?
Pd1 P2 C41 C46 9.4(2) . . . . ?
C31 P2 C41 C42 -54.1(2) . . . . ?
C2 P2 C41 C42 57.2(2) . . . . ?
Pd1 P2 C41 C42 -171.76(16) . . . . ?
C47 O4 C42 C43 5.3(3) . . . . ?
C47 O4 C42 C41 -174.97(19) . . . . ?
C46 C41 C42 O4 175.12(19) . . . . ?
P2 C41 C42 O4 -3.7(3) . . . . ?
C46 C41 C42 C43 -5.1(3) . . . . ?
P2 C41 C42 C43 176.07(17) . . . . ?
O4 C42 C43 C44 -176.5(2) . . . . ?
C41 C42 C43 C44 3.8(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C46 -3.1(4) . . . . ?
C44 C45 C46 C41 1.7(3) . . . . ?
C42 C41 C46 C45 2.4(3) . . . . ?
P2 C41 C46 C45 -178.76(18) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1874811'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[NiCl2(PNP-C1-iPr)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H39 Cl2 N Ni O4 P2, 2(C H Cl3)'
_chemical_formula_sum            'C35 H41 Cl8 N Ni O4 P2'
_chemical_formula_weight         943.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   11.7989(2)
_cell_length_b                   15.5485(2)
_cell_length_c                   23.5593(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.2322(4)
_cell_angle_gamma                90
_cell_volume                     4239.29(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9393
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      32.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   0.815
_exptl_transmission_factor_max   0.815
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            87387
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7675
_reflns_number_gt                6994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.7555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7578
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47208(2) 0.32105(2) 0.29922(2) 0.01574(6) Uani 1 1 d . . . . .
Cl1 Cl 0.45139(3) 0.33973(3) 0.20481(2) 0.02863(9) Uani 1 1 d . . . . .
Cl2 Cl 0.28375(3) 0.31844(3) 0.29329(2) 0.02957(9) Uani 1 1 d . . . . .
P1 P 0.65757(3) 0.32861(2) 0.30290(2) 0.01623(8) Uani 1 1 d . . . . .
P2 P 0.48732(3) 0.30257(2) 0.39175(2) 0.01566(8) Uani 1 1 d . . . . .
O1 O 0.89251(9) 0.40017(8) 0.30267(5) 0.0334(3) Uani 1 1 d . . . . .
O2 O 0.66788(11) 0.14538(7) 0.29594(6) 0.0397(3) Uani 1 1 d . . . . .
O3 O 0.52386(9) 0.48662(6) 0.40907(4) 0.0264(2) Uani 1 1 d . . . . .
O4 O 0.46322(10) 0.22444(7) 0.50716(4) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.70627(10) 0.25113(7) 0.41127(5) 0.0189(2) Uani 1 1 d . . . . .
C1 C 0.76002(12) 0.29730(9) 0.37009(6) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.8215 0.2608 0.3595 0.024 Uiso 1 1 calc R U . . .
H1B H 0.7971 0.3498 0.3889 0.024 Uiso 1 1 calc R U . . .
C2 C 0.63271(12) 0.30826(9) 0.43746(6) 0.0193(3) Uani 1 1 d . . . . .
H2A H 0.6624 0.3679 0.4389 0.023 Uiso 1 1 calc R U . . .
H2B H 0.6306 0.2894 0.4774 0.023 Uiso 1 1 calc R U . . .
C3 C 0.79230(13) 0.20123(11) 0.45273(7) 0.0286(3) Uani 1 1 d . . . . .
H3 H 0.8411 0.1693 0.4295 0.034 Uiso 1 1 calc R U . . .
C4 C 0.73276(16) 0.13419(12) 0.48372(8) 0.0430(4) Uani 1 1 d . . . . .
H4A H 0.6794 0.1003 0.4552 0.065 Uiso 1 1 calc R U . . .
H4B H 0.6896 0.1630 0.5098 0.065 Uiso 1 1 calc R U . . .
H4C H 0.7909 0.0960 0.5061 0.065 Uiso 1 1 calc R U . . .
C5 C 0.87359(15) 0.25708(14) 0.49567(7) 0.0426(4) Uani 1 1 d . . . . .
H5A H 0.9138 0.2975 0.4746 0.064 Uiso 1 1 calc R U . . .
H5B H 0.9303 0.2205 0.5205 0.064 Uiso 1 1 calc R U . . .
H5C H 0.8290 0.2892 0.5196 0.064 Uiso 1 1 calc R U . . .
C11 C 0.69759(13) 0.43973(9) 0.29298(6) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.81301(14) 0.46454(10) 0.29524(6) 0.0273(3) Uani 1 1 d . . . . .
C13 C 0.83970(16) 0.55106(12) 0.28977(7) 0.0381(4) Uani 1 1 d . . . . .
H13 H 0.9175 0.5681 0.2910 0.046 Uiso 1 1 calc R U . . .
C14 C 0.75287(18) 0.61201(11) 0.28254(7) 0.0400(4) Uani 1 1 d . . . . .
H14 H 0.7716 0.6708 0.2782 0.048 Uiso 1 1 calc R U . . .
C15 C 0.63984(17) 0.58927(10) 0.28143(7) 0.0348(4) Uani 1 1 d . . . . .
H15 H 0.5813 0.6320 0.2773 0.042 Uiso 1 1 calc R U . . .
C16 C 0.61222(14) 0.50284(10) 0.28643(6) 0.0261(3) Uani 1 1 d . . . . .
H16 H 0.5342 0.4867 0.2854 0.031 Uiso 1 1 calc R U . . .
C17 C 1.01201(15) 0.42182(15) 0.30763(10) 0.0514(5) Uani 1 1 d . . . . .
H17A H 1.0237 0.4492 0.2717 0.077 Uiso 1 1 calc R U . . .
H17B H 1.0589 0.3694 0.3145 0.077 Uiso 1 1 calc R U . . .
H17C H 1.0352 0.4616 0.3401 0.077 Uiso 1 1 calc R U . . .
C21 C 0.70465(12) 0.26741(10) 0.24584(6) 0.0235(3) Uani 1 1 d . . . . .
C22 C 0.70478(14) 0.17789(11) 0.24913(7) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.74064(15) 0.12874(13) 0.20620(9) 0.0462(5) Uani 1 1 d . . . . .
H23 H 0.7418 0.0677 0.2085 0.055 Uiso 1 1 calc R U . . .
C24 C 0.77457(16) 0.17059(16) 0.16024(8) 0.0521(6) Uani 1 1 d . . . . .
H24 H 0.8003 0.1376 0.1313 0.063 Uiso 1 1 calc R U . . .
C25 C 0.77180(15) 0.25852(16) 0.15572(7) 0.0452(5) Uani 1 1 d . . . . .
H25 H 0.7940 0.2859 0.1235 0.054 Uiso 1 1 calc R U . . .
C26 C 0.73657(14) 0.30721(12) 0.19833(7) 0.0327(4) Uani 1 1 d . . . . .
H26 H 0.7341 0.3681 0.1952 0.039 Uiso 1 1 calc R U . . .
C27 C 0.68716(19) 0.05659(12) 0.30974(11) 0.0564(6) Uani 1 1 d . . . . .
H27A H 0.6436 0.0213 0.2785 0.085 Uiso 1 1 calc R U . . .
H27B H 0.6613 0.0437 0.3459 0.085 Uiso 1 1 calc R U . . .
H27C H 0.7698 0.0437 0.3143 0.085 Uiso 1 1 calc R U . . .
C31 C 0.39588(12) 0.37695(9) 0.42218(6) 0.0193(3) Uani 1 1 d . . . . .
C32 C 0.42431(13) 0.46450(9) 0.42641(6) 0.0220(3) Uani 1 1 d . . . . .
C33 C 0.35207(15) 0.52279(10) 0.44685(6) 0.0297(3) Uani 1 1 d . . . . .
H33 H 0.3724 0.5819 0.4506 0.036 Uiso 1 1 calc R U . . .
C34 C 0.25061(15) 0.49425(11) 0.46165(7) 0.0341(4) Uani 1 1 d . . . . .
H34 H 0.2015 0.5341 0.4756 0.041 Uiso 1 1 calc R U . . .
C35 C 0.21991(14) 0.40826(11) 0.45632(7) 0.0318(4) Uani 1 1 d . . . . .
H35 H 0.1496 0.3892 0.4660 0.038 Uiso 1 1 calc R U . . .
C36 C 0.29290(13) 0.35006(10) 0.43669(6) 0.0248(3) Uani 1 1 d . . . . .
H36 H 0.2721 0.2910 0.4331 0.030 Uiso 1 1 calc R U . . .
C37 C 0.55603(16) 0.57557(10) 0.41230(7) 0.0333(4) Uani 1 1 d . . . . .
H37A H 0.6319 0.5822 0.4017 0.050 Uiso 1 1 calc R U . . .
H37B H 0.5597 0.5965 0.4518 0.050 Uiso 1 1 calc R U . . .
H37C H 0.4985 0.6089 0.3855 0.050 Uiso 1 1 calc R U . . .
C41 C 0.44296(12) 0.19483(9) 0.40747(6) 0.0190(3) Uani 1 1 d . . . . .
C42 C 0.43491(12) 0.16631(9) 0.46322(6) 0.0220(3) Uani 1 1 d . . . . .
C43 C 0.40061(13) 0.08258(10) 0.47149(7) 0.0282(3) Uani 1 1 d . . . . .
H43 H 0.3919 0.0640 0.5088 0.034 Uiso 1 1 calc R U . . .
C44 C 0.37910(14) 0.02603(10) 0.42503(7) 0.0318(4) Uani 1 1 d . . . . .
H44 H 0.3546 -0.0310 0.4308 0.038 Uiso 1 1 calc R U . . .
C45 C 0.39265(14) 0.05119(10) 0.37052(7) 0.0302(3) Uani 1 1 d . . . . .
H45 H 0.3815 0.0113 0.3394 0.036 Uiso 1 1 calc R U . . .
C46 C 0.42287(12) 0.13585(9) 0.36204(6) 0.0226(3) Uani 1 1 d . . . . .
H46 H 0.4300 0.1540 0.3244 0.027 Uiso 1 1 calc R U . . .
C47 C 0.46422(17) 0.19527(11) 0.56503(7) 0.0346(4) Uani 1 1 d . . . . .
H47A H 0.3868 0.1755 0.5681 0.052 Uiso 1 1 calc R U . . .
H47B H 0.4873 0.2427 0.5922 0.052 Uiso 1 1 calc R U . . .
H47C H 0.5192 0.1477 0.5743 0.052 Uiso 1 1 calc R U . . .
Cl3 Cl 1.18412(4) 0.22103(3) 0.08137(2) 0.05075(12) Uani 1 1 d . . . . .
Cl4 Cl 1.04713(4) 0.29736(4) 0.15696(2) 0.05328(13) Uani 1 1 d . . . . .
Cl5 Cl 1.15919(5) 0.40511(3) 0.08481(2) 0.05592(13) Uani 1 1 d . . . . .
C6 C 1.16945(15) 0.31001(12) 0.12590(8) 0.0389(4) Uani 1 1 d . . . . .
H6 H 1.2394 0.3135 0.1575 0.047 Uiso 1 1 calc R U . . .
Cl6 Cl 1.07722(6) 0.01074(4) 0.35189(3) 0.06706(16) Uani 1 1 d . . . . .
Cl7 Cl 0.99890(5) 0.17615(4) 0.30457(3) 0.06335(16) Uani 1 1 d . . . . .
Cl8 Cl 1.09754(5) 0.15942(5) 0.42619(3) 0.07021(18) Uani 1 1 d . . . . .
C7 C 1.10159(16) 0.12227(13) 0.35629(9) 0.0456(5) Uani 1 1 d . . . . .
H7 H 1.1801 0.1341 0.3480 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1711(4) . ?
Ni1 P1 2.1765(4) . ?
Ni1 Cl2 2.1995(4) . ?
Ni1 Cl1 2.2090(4) . ?
P1 C11 1.8182(14) . ?
P1 C21 1.8199(14) . ?
P1 C1 1.8596(14) . ?
P2 C41 1.8146(14) . ?
P2 C31 1.8211(14) . ?
P2 C2 1.8414(14) . ?
O1 C12 1.359(2) . ?
O1 C17 1.432(2) . ?
O2 C22 1.360(2) . ?
O2 C27 1.426(2) . ?
O3 C32 1.3608(18) . ?
O3 C37 1.4322(18) . ?
O4 C42 1.3656(18) . ?
O4 C47 1.4347(18) . ?
N1 C1 1.4485(18) . ?
N1 C2 1.4600(18) . ?
N1 C3 1.4833(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(2) . ?
C3 C5 1.523(3) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C16 1.393(2) . ?
C11 C12 1.406(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.393(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.389(2) . ?
C31 C32 1.401(2) . ?
C32 C33 1.393(2) . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.394(2) . ?
C41 C42 1.407(2) . ?
C42 C43 1.388(2) . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Cl3 C6 1.7650(19) . ?
Cl4 C6 1.7517(19) . ?
Cl5 C6 1.758(2) . ?
C6 H6 1.0000 . ?
Cl6 C7 1.757(2) . ?
Cl7 C7 1.755(2) . ?
Cl8 C7 1.754(2) . ?
C7 H7 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 94.657(14) . . ?
P2 Ni1 Cl2 86.931(14) . . ?
P1 Ni1 Cl2 177.565(16) . . ?
P2 Ni1 Cl1 178.438(15) . . ?
P1 Ni1 Cl1 86.905(14) . . ?
Cl2 Ni1 Cl1 91.507(15) . . ?
C11 P1 C21 106.12(7) . . ?
C11 P1 C1 102.48(7) . . ?
C21 P1 C1 104.51(7) . . ?
C11 P1 Ni1 109.30(5) . . ?
C21 P1 Ni1 113.05(5) . . ?
C1 P1 Ni1 120.10(5) . . ?
C41 P2 C31 106.81(6) . . ?
C41 P2 C2 101.41(6) . . ?
C31 P2 C2 107.16(6) . . ?
C41 P2 Ni1 110.87(5) . . ?
C31 P2 Ni1 111.82(4) . . ?
C2 P2 Ni1 117.80(5) . . ?
C12 O1 C17 118.75(14) . . ?
C22 O2 C27 118.86(15) . . ?
C32 O3 C37 117.61(12) . . ?
C42 O4 C47 117.81(12) . . ?
C1 N1 C2 110.82(11) . . ?
C1 N1 C3 111.56(11) . . ?
C2 N1 C3 115.27(11) . . ?
N1 C1 P1 113.77(9) . . ?
N1 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 P2 106.64(9) . . ?
N1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N1 C3 C4 110.72(13) . . ?
N1 C3 C5 113.63(14) . . ?
C4 C3 C5 111.21(14) . . ?
N1 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C5 C3 H3 107.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C11 C12 119.01(14) . . ?
C16 C11 P1 118.90(11) . . ?
C12 C11 P1 121.97(12) . . ?
O1 C12 C13 124.06(15) . . ?
O1 C12 C11 116.21(13) . . ?
C13 C12 C11 119.73(16) . . ?
C14 C13 C12 119.89(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 121.27(15) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.23(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 120.85(16) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 119.38(14) . . ?
C26 C21 P1 122.03(13) . . ?
C22 C21 P1 118.56(12) . . ?
O2 C22 C21 114.80(13) . . ?
O2 C22 C23 125.01(17) . . ?
C21 C22 C23 120.20(17) . . ?
C24 C23 C22 118.84(19) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 121.48(17) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.67(19) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 120.39(18) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.93(13) . . ?
C36 C31 P2 121.30(11) . . ?
C32 C31 P2 119.54(11) . . ?
O3 C32 C33 124.16(14) . . ?
O3 C32 C31 115.66(12) . . ?
C33 C32 C31 120.18(14) . . ?
C34 C33 C32 119.76(15) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.71(14) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.41(15) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 120.97(15) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.49(13) . . ?
C46 C41 P2 117.60(11) . . ?
C42 C41 P2 123.78(11) . . ?
O4 C42 C43 123.32(13) . . ?
O4 C42 C41 116.62(12) . . ?
C43 C42 C41 120.06(14) . . ?
C42 C43 C44 119.80(14) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 121.14(14) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 118.80(15) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C45 C46 C41 121.55(14) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl4 C6 Cl5 110.51(10) . . ?
Cl4 C6 Cl3 110.15(10) . . ?
Cl5 C6 Cl3 109.64(10) . . ?
Cl4 C6 H6 108.8 . . ?
Cl5 C6 H6 108.8 . . ?
Cl3 C6 H6 108.8 . . ?
Cl8 C7 Cl7 110.68(11) . . ?
Cl8 C7 Cl6 110.26(12) . . ?
Cl7 C7 Cl6 110.31(11) . . ?
Cl8 C7 H7 108.5 . . ?
Cl7 C7 H7 108.5 . . ?
Cl6 C7 H7 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 P1 -70.60(13) . . . . ?
C3 N1 C1 P1 159.51(10) . . . . ?
C11 P1 C1 N1 134.69(10) . . . . ?
C21 P1 C1 N1 -114.77(11) . . . . ?
Ni1 P1 C1 N1 13.38(12) . . . . ?
C1 N1 C2 P2 90.63(11) . . . . ?
C3 N1 C2 P2 -141.47(10) . . . . ?
C41 P2 C2 N1 70.52(10) . . . . ?
C31 P2 C2 N1 -177.69(9) . . . . ?
Ni1 P2 C2 N1 -50.63(10) . . . . ?
C1 N1 C3 C4 -163.62(14) . . . . ?
C2 N1 C3 C4 68.85(18) . . . . ?
C1 N1 C3 C5 70.38(16) . . . . ?
C2 N1 C3 C5 -57.14(17) . . . . ?
C21 P1 C11 C16 124.01(11) . . . . ?
C1 P1 C11 C16 -126.65(11) . . . . ?
Ni1 P1 C11 C16 1.80(12) . . . . ?
C21 P1 C11 C12 -59.94(13) . . . . ?
C1 P1 C11 C12 49.40(13) . . . . ?
Ni1 P1 C11 C12 177.85(10) . . . . ?
C17 O1 C12 C13 2.7(2) . . . . ?
C17 O1 C12 C11 -177.53(15) . . . . ?
C16 C11 C12 O1 178.91(12) . . . . ?
P1 C11 C12 O1 2.86(18) . . . . ?
C16 C11 C12 C13 -1.3(2) . . . . ?
P1 C11 C12 C13 -177.33(12) . . . . ?
O1 C12 C13 C14 -179.78(15) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C13 C14 C15 C16 -1.4(2) . . . . ?
C12 C11 C16 C15 0.8(2) . . . . ?
P1 C11 C16 C15 176.97(11) . . . . ?
C14 C15 C16 C11 0.5(2) . . . . ?
C11 P1 C21 C26 -14.07(14) . . . . ?
C1 P1 C21 C26 -121.97(13) . . . . ?
Ni1 P1 C21 C26 105.72(12) . . . . ?
C11 P1 C21 C22 168.13(12) . . . . ?
C1 P1 C21 C22 60.24(13) . . . . ?
Ni1 P1 C21 C22 -72.08(12) . . . . ?
C27 O2 C22 C21 -167.12(15) . . . . ?
C27 O2 C22 C23 13.1(2) . . . . ?
C26 C21 C22 O2 -177.48(14) . . . . ?
P1 C21 C22 O2 0.38(19) . . . . ?
C26 C21 C22 C23 2.3(2) . . . . ?
P1 C21 C22 C23 -179.83(12) . . . . ?
O2 C22 C23 C24 179.03(16) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C22 C21 C26 C25 -2.1(2) . . . . ?
P1 C21 C26 C25 -179.92(12) . . . . ?
C41 P2 C31 C36 -17.72(13) . . . . ?
C2 P2 C31 C36 -125.76(12) . . . . ?
Ni1 P2 C31 C36 103.74(11) . . . . ?
C41 P2 C31 C32 167.95(11) . . . . ?
C2 P2 C31 C32 59.91(12) . . . . ?
Ni1 P2 C31 C32 -70.59(11) . . . . ?
C37 O3 C32 C33 0.2(2) . . . . ?
C37 O3 C32 C31 179.62(12) . . . . ?
C36 C31 C32 O3 -177.19(12) . . . . ?
P2 C31 C32 O3 -2.73(16) . . . . ?
C36 C31 C32 C33 2.3(2) . . . . ?
P2 C31 C32 C33 176.74(11) . . . . ?
O3 C32 C33 C34 177.85(14) . . . . ?
C31 C32 C33 C34 -1.6(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C32 C31 C36 C35 -1.4(2) . . . . ?
P2 C31 C36 C35 -175.75(11) . . . . ?
C34 C35 C36 C31 -0.2(2) . . . . ?
C31 P2 C41 C46 131.37(11) . . . . ?
C2 P2 C41 C46 -116.57(11) . . . . ?
Ni1 P2 C41 C46 9.31(12) . . . . ?
C31 P2 C41 C42 -52.79(13) . . . . ?
C2 P2 C41 C42 59.27(13) . . . . ?
Ni1 P2 C41 C42 -174.84(11) . . . . ?
C47 O4 C42 C43 4.0(2) . . . . ?
C47 O4 C42 C41 -175.41(13) . . . . ?
C46 C41 C42 O4 175.48(12) . . . . ?
P2 C41 C42 O4 -0.33(19) . . . . ?
C46 C41 C42 C43 -3.9(2) . . . . ?
P2 C41 C42 C43 -179.75(11) . . . . ?
O4 C42 C43 C44 -176.62(14) . . . . ?
C41 C42 C43 C44 2.8(2) . . . . ?
C42 C43 C44 C45 0.9(2) . . . . ?
C43 C44 C45 C46 -3.2(2) . . . . ?
C44 C45 C46 C41 1.9(2) . . . . ?
C42 C41 C46 C45 1.6(2) . . . . ?
P2 C41 C46 C45 177.68(12) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1874810'
_audit_update_record             
;
2018-10-23 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[NiCl2(PNP-C1-Me)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 Cl2 N Ni O4 P2, C2 H3 N'
_chemical_formula_sum            'C33 H38 Cl2 N2 Ni O4 P2'
_chemical_formula_weight         718.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.8814(2)
_cell_length_b                   18.6698(3)
_cell_length_c                   14.5746(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.0064(5)
_cell_angle_gamma                90
_cell_volume                     3385.56(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9440
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.4

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.725
_exptl_transmission_factor_max   0.966
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'Bruker SADABS-2014/5'
_exptl_absorpt_special_details   'Bruker SADABS-2014/5'
_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            92012
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.618
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6968
_reflns_number_gt                6269
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex II'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  SHELXL-2014/7
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+1.0998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6857
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.83851(2) 0.17513(2) 0.57370(2) 0.01390(5) Uani 1 1 d . . . . .
Cl1 Cl 0.74420(2) 0.11891(2) 0.65993(2) 0.02035(7) Uani 1 1 d . . . . .
Cl2 Cl 0.99103(2) 0.14682(2) 0.67528(2) 0.02122(7) Uani 1 1 d . . . . .
P1 P 0.68497(2) 0.21261(2) 0.48333(2) 0.01525(7) Uani 1 1 d . . . . .
P2 P 0.93386(2) 0.21885(2) 0.48463(2) 0.01487(7) Uani 1 1 d . . . . .
O1 O 0.74680(9) 0.34841(5) 0.56713(8) 0.0366(2) Uani 1 1 d . . . . .
O2 O 0.45382(7) 0.21820(5) 0.36722(6) 0.02465(19) Uani 1 1 d . . . . .
O3 O 1.06229(9) 0.31586(5) 0.38957(7) 0.0327(2) Uani 1 1 d . . . . .
O4 O 0.88974(7) 0.07921(5) 0.39387(7) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.78210(8) 0.30045(5) 0.37496(7) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.67848(10) 0.27224(7) 0.37931(9) 0.0212(2) Uani 1 1 d . . . . .
H1A H 0.6470 0.2451 0.3203 0.025 Uiso 1 1 calc R U . . .
H1B H 0.6298 0.3128 0.3818 0.025 Uiso 1 1 calc R U . . .
C2 C 0.85521(10) 0.24348(7) 0.36472(8) 0.0204(2) Uani 1 1 d . . . . .
H2A H 0.9035 0.2602 0.3262 0.024 Uiso 1 1 calc R U . . .
H2B H 0.8143 0.2016 0.3327 0.024 Uiso 1 1 calc R U . . .
C3 C 0.76962(12) 0.35476(8) 0.30061(12) 0.0376(4) Uani 1 1 d . . . . .
H3A H 0.8399 0.3757 0.3024 0.056 Uiso 1 1 calc R U . . .
H3B H 0.7210 0.3924 0.3112 0.056 Uiso 1 1 calc R U . . .
H3C H 0.7396 0.3326 0.2385 0.056 Uiso 1 1 calc R U . . .
C11 C 0.61463(10) 0.26200(7) 0.55679(9) 0.0222(3) Uani 1 1 d . . . . .
C12 C 0.65616(12) 0.32878(7) 0.59217(10) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.60663(14) 0.36884(9) 0.64940(11) 0.0419(4) Uani 1 1 d . . . . .
H13A H 0.6349 0.4142 0.6731 0.050 Uiso 1 1 calc R U . . .
C14 C 0.51625(16) 0.34212(10) 0.67141(12) 0.0490(5) Uani 1 1 d . . . . .
H14A H 0.4819 0.3696 0.7099 0.059 Uiso 1 1 calc R U . . .
C15 C 0.47487(14) 0.27588(10) 0.63828(11) 0.0430(4) Uani 1 1 d . . . . .
H15A H 0.4126 0.2581 0.6541 0.052 Uiso 1 1 calc R U . . .
C16 C 0.52475(11) 0.23548(8) 0.58185(9) 0.0295(3) Uani 1 1 d . . . . .
H16A H 0.4974 0.1895 0.5603 0.035 Uiso 1 1 calc R U . . .
C17 C 0.78396(15) 0.42054(8) 0.58068(12) 0.0449(4) Uani 1 1 d . . . . .
H17A H 0.8412 0.4279 0.5486 0.067 Uiso 1 1 calc R U . . .
H17B H 0.8119 0.4300 0.6488 0.067 Uiso 1 1 calc R U . . .
H17C H 0.7243 0.4533 0.5540 0.067 Uiso 1 1 calc R U . . .
C21 C 0.59663(10) 0.13898(6) 0.43100(8) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.48860(10) 0.14927(7) 0.38053(8) 0.0193(2) Uani 1 1 d . . . . .
C23 C 0.42325(10) 0.09050(7) 0.34718(9) 0.0241(3) Uani 1 1 d . . . . .
H23A H 0.3494 0.0974 0.3165 0.029 Uiso 1 1 calc R U . . .
C24 C 0.46594(11) 0.02168(7) 0.35875(10) 0.0281(3) Uani 1 1 d . . . . .
H24A H 0.4208 -0.0183 0.3365 0.034 Uiso 1 1 calc R U . . .
C25 C 0.57363(11) 0.01116(7) 0.40238(9) 0.0265(3) Uani 1 1 d . . . . .
H25A H 0.6035 -0.0356 0.4071 0.032 Uiso 1 1 calc R U . . .
C26 C 0.63793(10) 0.06958(7) 0.43938(9) 0.0209(2) Uani 1 1 d . . . . .
H26A H 0.7114 0.0620 0.4710 0.025 Uiso 1 1 calc R U . . .
C27 C 0.34709(10) 0.23010(8) 0.30919(10) 0.0300(3) Uani 1 1 d . . . . .
H27A H 0.3351 0.2816 0.2985 0.045 Uiso 1 1 calc R U . . .
H27B H 0.2949 0.2111 0.3414 0.045 Uiso 1 1 calc R U . . .
H27C H 0.3382 0.2058 0.2481 0.045 Uiso 1 1 calc R U . . .
C31 C 1.00973(10) 0.29923(6) 0.53159(8) 0.0188(2) Uani 1 1 d . . . . .
C32 C 1.06621(11) 0.34004(7) 0.47867(9) 0.0250(3) Uani 1 1 d . . . . .
C33 C 1.12398(14) 0.40042(8) 0.51808(11) 0.0384(4) Uani 1 1 d . . . . .
H33A H 1.1613 0.4278 0.4818 0.046 Uiso 1 1 calc R U . . .
C34 C 1.12722(14) 0.42080(8) 0.61027(12) 0.0418(4) Uani 1 1 d . . . . .
H34A H 1.1672 0.4619 0.6370 0.050 Uiso 1 1 calc R U . . .
C35 C 1.07276(13) 0.38168(8) 0.66340(10) 0.0330(3) Uani 1 1 d . . . . .
H35A H 1.0750 0.3958 0.7265 0.040 Uiso 1 1 calc R U . . .
C36 C 1.01471(11) 0.32162(7) 0.62385(9) 0.0235(3) Uani 1 1 d . . . . .
H36A H 0.9773 0.2950 0.6607 0.028 Uiso 1 1 calc R U . . .
C37 C 1.12040(17) 0.35374(11) 0.33445(13) 0.0551(5) Uani 1 1 d . . . . .
H37A H 1.1127 0.3291 0.2736 0.083 Uiso 1 1 calc R U . . .
H37B H 1.1966 0.3557 0.3689 0.083 Uiso 1 1 calc R U . . .
H37C H 1.0920 0.4025 0.3228 0.083 Uiso 1 1 calc R U . . .
C41 C 1.03276(10) 0.15557(6) 0.46405(8) 0.0187(2) Uani 1 1 d . . . . .
C42 C 0.99805(10) 0.09064(6) 0.41743(9) 0.0203(2) Uani 1 1 d . . . . .
C43 C 1.07241(11) 0.04269(7) 0.39727(9) 0.0247(3) Uani 1 1 d . . . . .
H43A H 1.0489 -0.0011 0.3655 0.030 Uiso 1 1 calc R U . . .
C44 C 1.18063(11) 0.05967(7) 0.42407(10) 0.0272(3) Uani 1 1 d . . . . .
H44A H 1.2312 0.0277 0.4089 0.033 Uiso 1 1 calc R U . . .
C45 C 1.21655(11) 0.12243(7) 0.47258(10) 0.0277(3) Uani 1 1 d . . . . .
H45A H 1.2912 0.1329 0.4919 0.033 Uiso 1 1 calc R U . . .
C46 C 1.14231(10) 0.17000(7) 0.49272(9) 0.0228(3) Uani 1 1 d . . . . .
H46A H 1.1668 0.2129 0.5265 0.027 Uiso 1 1 calc R U . . .
C47 C 0.85097(12) 0.01472(7) 0.34256(10) 0.0312(3) Uani 1 1 d . . . . .
H47A H 0.7723 0.0136 0.3276 0.047 Uiso 1 1 calc R U . . .
H47B H 0.8803 -0.0270 0.3816 0.047 Uiso 1 1 calc R U . . .
H47C H 0.8739 0.0135 0.2835 0.047 Uiso 1 1 calc R U . . .
N2 N 1.09736(15) 0.00949(9) 0.89523(11) 0.0560(4) Uani 1 1 d . . . . .
C4 C 1.02560(15) 0.04484(9) 0.89648(11) 0.0414(4) Uani 1 1 d . . . . .
C5 C 0.93468(14) 0.08958(10) 0.89878(12) 0.0470(4) Uani 1 1 d . . . . .
H5A H 0.9594 0.1387 0.9155 0.071 Uiso 1 1 calc R U . . .
H5B H 0.8999 0.0710 0.9462 0.071 Uiso 1 1 calc R U . . .
H5C H 0.8832 0.0894 0.8361 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1645(3) . ?
Ni1 P1 2.1878(3) . ?
Ni1 Cl2 2.1964(3) . ?
Ni1 Cl1 2.2242(3) . ?
P1 C21 1.8210(12) . ?
P1 C11 1.8221(12) . ?
P1 C1 1.8651(12) . ?
P2 C41 1.8183(12) . ?
P2 C31 1.8244(12) . ?
P2 C2 1.8371(12) . ?
O1 C12 1.3606(19) . ?
O1 C17 1.4256(17) . ?
O2 C22 1.3598(15) . ?
O2 C27 1.4327(15) . ?
O3 C32 1.3633(16) . ?
O3 C37 1.4201(18) . ?
O4 C42 1.3645(15) . ?
O4 C47 1.4369(15) . ?
N1 C1 1.4513(16) . ?
N1 C2 1.4536(16) . ?
N1 C3 1.4619(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C16 1.3919(19) . ?
C11 C12 1.4011(19) . ?
C12 C13 1.392(2) . ?
C13 C14 1.379(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.3940(17) . ?
C21 C22 1.4086(17) . ?
C22 C23 1.3915(17) . ?
C23 C24 1.390(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.3909(18) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.3935(17) . ?
C31 C32 1.4124(17) . ?
C32 C33 1.3903(19) . ?
C33 C34 1.387(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.3875(19) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.3903(18) . ?
C41 C42 1.4048(17) . ?
C42 C43 1.3967(18) . ?
C43 C44 1.383(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.3908(18) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N2 C4 1.140(2) . ?
C4 C5 1.446(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 94.775(13) . . ?
P2 Ni1 Cl2 86.995(12) . . ?
P1 Ni1 Cl2 173.751(13) . . ?
P2 Ni1 Cl1 173.980(13) . . ?
P1 Ni1 Cl1 87.147(12) . . ?
Cl2 Ni1 Cl1 91.699(12) . . ?
C21 P1 C11 106.03(6) . . ?
C21 P1 C1 102.62(5) . . ?
C11 P1 C1 104.54(6) . . ?
C21 P1 Ni1 112.35(4) . . ?
C11 P1 Ni1 108.52(4) . . ?
C1 P1 Ni1 121.56(4) . . ?
C41 P2 C31 105.43(6) . . ?
C41 P2 C2 104.07(6) . . ?
C31 P2 C2 105.12(6) . . ?
C41 P2 Ni1 112.61(4) . . ?
C31 P2 Ni1 114.66(4) . . ?
C2 P2 Ni1 113.96(4) . . ?
C12 O1 C17 119.87(13) . . ?
C22 O2 C27 117.47(10) . . ?
C32 O3 C37 118.62(12) . . ?
C42 O4 C47 117.18(10) . . ?
C1 N1 C2 111.50(10) . . ?
C1 N1 C3 110.99(10) . . ?
C2 N1 C3 112.40(11) . . ?
N1 C1 P1 113.83(8) . . ?
N1 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
N1 C2 P2 107.33(8) . . ?
N1 C2 H2A 110.2 . . ?
P2 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
P2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C16 C11 C12 118.96(12) . . ?
C16 C11 P1 123.23(10) . . ?
C12 C11 P1 117.77(10) . . ?
O1 C12 C13 125.04(14) . . ?
O1 C12 C11 114.42(12) . . ?
C13 C12 C11 120.53(15) . . ?
C14 C13 C12 119.38(15) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 120.97(14) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C16 119.76(16) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C15 C16 C11 120.36(15) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.39(11) . . ?
C26 C21 P1 118.81(9) . . ?
C22 C21 P1 122.78(9) . . ?
O2 C22 C23 123.31(11) . . ?
O2 C22 C21 116.61(11) . . ?
C23 C22 C21 120.08(11) . . ?
C24 C23 C22 120.12(12) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 120.35(12) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.54(12) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C21 121.28(12) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 117.61(11) . . ?
C36 C31 P2 119.67(9) . . ?
C32 C31 P2 122.71(9) . . ?
O3 C32 C33 123.08(12) . . ?
O3 C32 C31 116.37(11) . . ?
C33 C32 C31 120.53(12) . . ?
C34 C33 C32 120.09(13) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.40(13) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 119.46(13) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C35 C36 C31 121.90(12) . . ?
C35 C36 H36A 119.0 . . ?
C31 C36 H36A 119.0 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.93(11) . . ?
C46 C41 P2 121.63(9) . . ?
C42 C41 P2 119.44(9) . . ?
O4 C42 C43 123.99(11) . . ?
O4 C42 C41 115.67(11) . . ?
C43 C42 C41 120.33(12) . . ?
C44 C43 C42 119.30(12) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C45 121.14(12) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C44 C45 C46 119.40(12) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C41 C46 C45 120.84(12) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N2 C4 C5 179.59(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 P1 62.34(12) . . . . ?
C3 N1 C1 P1 -171.52(10) . . . . ?
C21 P1 C1 N1 -136.67(9) . . . . ?
C11 P1 C1 N1 112.82(10) . . . . ?
Ni1 P1 C1 N1 -10.17(11) . . . . ?
C1 N1 C2 P2 -92.92(10) . . . . ?
C3 N1 C2 P2 141.72(10) . . . . ?
C41 P2 C2 N1 -173.51(8) . . . . ?
C31 P2 C2 N1 -62.91(9) . . . . ?
Ni1 P2 C2 N1 63.45(9) . . . . ?
C21 P1 C11 C16 13.45(12) . . . . ?
C1 P1 C11 C16 121.47(11) . . . . ?
Ni1 P1 C11 C16 -107.45(11) . . . . ?
C21 P1 C11 C12 -168.93(10) . . . . ?
C1 P1 C11 C12 -60.91(11) . . . . ?
Ni1 P1 C11 C12 70.17(10) . . . . ?
C17 O1 C12 C13 -14.7(2) . . . . ?
C17 O1 C12 C11 166.56(12) . . . . ?
C16 C11 C12 O1 177.14(12) . . . . ?
P1 C11 C12 O1 -0.58(16) . . . . ?
C16 C11 C12 C13 -1.7(2) . . . . ?
P1 C11 C12 C13 -179.43(11) . . . . ?
O1 C12 C13 C14 -178.49(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 -1.4(2) . . . . ?
C12 C11 C16 C15 2.3(2) . . . . ?
P1 C11 C16 C15 179.89(11) . . . . ?
C11 P1 C21 C26 -128.34(10) . . . . ?
C1 P1 C21 C26 122.27(10) . . . . ?
Ni1 P1 C21 C26 -9.95(11) . . . . ?
C11 P1 C21 C22 53.03(11) . . . . ?
C1 P1 C21 C22 -56.37(11) . . . . ?
Ni1 P1 C21 C22 171.41(8) . . . . ?
C27 O2 C22 C23 -5.27(17) . . . . ?
C27 O2 C22 C21 174.79(11) . . . . ?
C26 C21 C22 O2 -174.77(10) . . . . ?
P1 C21 C22 O2 3.87(15) . . . . ?
C26 C21 C22 C23 5.29(17) . . . . ?
P1 C21 C22 C23 -176.07(9) . . . . ?
O2 C22 C23 C24 176.35(12) . . . . ?
C21 C22 C23 C24 -3.72(18) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C23 C24 C25 C26 3.5(2) . . . . ?
C24 C25 C26 C21 -1.85(19) . . . . ?
C22 C21 C26 C25 -2.54(18) . . . . ?
P1 C21 C26 C25 178.77(10) . . . . ?
C41 P2 C31 C36 -115.70(11) . . . . ?
C2 P2 C31 C36 134.68(10) . . . . ?
Ni1 P2 C31 C36 8.75(12) . . . . ?
C41 P2 C31 C32 63.23(12) . . . . ?
C2 P2 C31 C32 -46.39(12) . . . . ?
Ni1 P2 C31 C32 -172.32(9) . . . . ?
C37 O3 C32 C33 0.4(2) . . . . ?
C37 O3 C32 C31 -178.12(15) . . . . ?
C36 C31 C32 O3 178.33(12) . . . . ?
P2 C31 C32 O3 -0.62(17) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
P2 C31 C32 C33 -179.20(12) . . . . ?
O3 C32 C33 C34 -178.01(15) . . . . ?
C31 C32 C33 C34 0.5(2) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 0.1(2) . . . . ?
C32 C31 C36 C35 -0.1(2) . . . . ?
P2 C31 C36 C35 178.92(11) . . . . ?
C31 P2 C41 C46 6.76(12) . . . . ?
C2 P2 C41 C46 117.14(11) . . . . ?
Ni1 P2 C41 C46 -118.96(10) . . . . ?
C31 P2 C41 C42 -172.75(9) . . . . ?
C2 P2 C41 C42 -62.38(11) . . . . ?
Ni1 P2 C41 C42 61.53(10) . . . . ?
C47 O4 C42 C43 -2.06(18) . . . . ?
C47 O4 C42 C41 177.46(11) . . . . ?
C46 C41 C42 O4 178.16(11) . . . . ?
P2 C41 C42 O4 -2.31(15) . . . . ?
C46 C41 C42 C43 -2.31(18) . . . . ?
P2 C41 C42 C43 177.22(9) . . . . ?
O4 C42 C43 C44 179.78(12) . . . . ?
C41 C42 C43 C44 0.29(19) . . . . ?
C42 C43 C44 C45 1.66(19) . . . . ?
C43 C44 C45 C46 -1.5(2) . . . . ?
C42 C41 C46 C45 2.45(18) . . . . ?
P2 C41 C46 C45 -177.07(10) . . . . ?
C44 C45 C46 C41 -0.6(2) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.044

