#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:26:56 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128127
loop_
_publ_author_name
'Kunchur, Harish S.'
'Radhakrishna, Latchupatula'
'Pandey, Madhusudan K.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Novel approach to benzo-fused 1,2-azaphospholene involving a
 Pd(II)-assisted tandem P-C bond cleavage and P-N bond formation reaction.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4835
_journal_page_last               4838
_journal_paper_doi               10.1039/d1cc01591e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C43 H39 Cl2 N O P2 Pd2'
_chemical_formula_sum            'C43 H39 Cl2 N O P2 Pd2'
_chemical_formula_weight         931.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.247(3)
_cell_angle_beta                 94.277(3)
_cell_angle_gamma                106.011(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7527(4)
_cell_length_b                   12.1363(5)
_cell_length_c                   15.6500(6)
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7730
_cell_measurement_theta_min      2.0210
_cell_volume                     1939.69(14)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-180.00  360
  2  ω    -67.50  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  173
  3  ω    -87.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  212
  4  ω    -42.50  -4.00   0.50   10.00    --  -20.00  72.00 108.00   77
  5  ω     -9.00   7.50   0.50   10.00    --  -20.00  72.00-108.00   33
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86703
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.091
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+5.6486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5023
_reflns_number_total             6840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01591e2.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
'Adding full bibliography for 7128125--7128128.cif.'
_cod_original_cell_volume        1939.69(13)
_cod_database_code               7128127
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C21(H21), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C27(H27), C4(H4), C7(H7), C34(H34), C30(H30), C24(H24), C36(H36),
 C5(H5), C6(H6), C26(H26), C33(H33), C25(H25), C40(H40), C13(H13), C39(H39),
 C12(H12), C38(H38), C18(H18), C32(H32), C19(H19), C31(H31), C9(H9), C17(H17),
 C37(H37), C11(H11), C10(H10), C15(H15), C16(H16)
4.d X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C43(H43A,H43B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pd2 Pd 0.08055(5) 0.14997(5) 0.10390(3) 0.02116(16) Uani 1 1 d . U . . .
Pd1 Pd 0.81488(5) 0.41478(5) 0.39690(3) 0.02408(17) Uani 1 1 d . U . . .
Cl2 Cl 0.15268(16) -0.01156(15) 0.13382(11) 0.0278(4) Uani 1 1 d . U . . .
P2 P 0.26545(16) 0.27805(16) 0.06798(11) 0.0209(4) Uani 1 1 d . U . . .
P1 P 0.70547(17) 0.23050(17) 0.41989(11) 0.0238(4) Uani 1 1 d . U . . .
Cl1 Cl 1.00160(17) 0.38566(17) 0.33794(12) 0.0355(4) Uani 1 1 d . U . . .
O1 O 0.6339(4) 0.2533(5) 0.2467(3) 0.0332(12) Uani 1 1 d . U . . .
N1 N 0.4344(5) 0.1685(5) 0.1736(3) 0.0214(11) Uani 1 1 d . U . . .
H1 H 0.3527 0.1327 0.1789 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4336(6) 0.2307(7) -0.0518(4) 0.0270(15) Uani 1 1 d . U . . .
H27 H 0.3859 0.2615 -0.0917 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2203(6) 0.3526(6) -0.0193(4) 0.0204(11) Uani 1 1 d . U . . .
C35 C 0.3501(6) 0.3948(6) 0.1536(4) 0.0221(12) Uani 1 1 d . U . . .
C4 C 0.4655(6) 0.2058(6) 0.4840(4) 0.0265(14) Uani 1 1 d . U . . .
H4 H 0.5135 0.2064 0.5376 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3252(6) 0.2029(6) 0.3299(4) 0.0269(15) Uani 1 1 d . U . . .
H7 H 0.2763 0.2017 0.2765 0.032 Uiso 1 1 calc R . . . .
C34 C 0.2573(6) 0.4733(6) -0.0145(4) 0.0249(13) Uani 1 1 d . U . . .
H34 H 0.3127 0.5198 0.0340 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5282(6) 0.2081(6) 0.4090(4) 0.0221(10) Uani 1 1 d . U . . .
C30 C 0.1389(6) 0.2852(7) -0.0911(4) 0.0260(14) Uani 1 1 d . U . . .
H30 H 0.1118 0.2033 -0.0942 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3988(6) 0.2248(6) 0.0309(4) 0.0216(12) Uani 1 1 d . U . . .
C24 C 0.5731(6) 0.1405(6) 0.0628(4) 0.0237(14) Uani 1 1 d . U . . .
H24 H 0.6203 0.1080 0.1018 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7416(6) 0.2137(6) 0.5333(4) 0.0232(11) Uani 1 1 d . U . . .
C36 C 0.4755(6) 0.4615(7) 0.1495(4) 0.0280(15) Uani 1 1 d . U . . .
H36 H 0.5204 0.4460 0.1016 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3361(7) 0.2027(6) 0.4829(5) 0.0305(16) Uani 1 1 d . U . . .
H5 H 0.2959 0.2002 0.5350 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2647(7) 0.2032(6) 0.4047(5) 0.0303(16) Uani 1 1 d . U . . .
H6 H 0.1763 0.2036 0.4030 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4549(6) 0.2044(6) 0.3297(4) 0.0237(13) Uani 1 1 d . U . . .
C23 C 0.4703(6) 0.1791(6) 0.0890(4) 0.0186(12) Uani 1 1 d . U . . .
C26 C 0.5371(7) 0.1926(7) -0.0780(4) 0.0322(17) Uani 1 1 d . U . . .
H26 H 0.5595 0.1966 -0.1354 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2128(7) 0.5249(7) -0.0806(5) 0.0312(15) Uani 1 1 d . U . . .
H33 H 0.2364 0.6069 -0.0764 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6067(6) 0.1492(7) -0.0199(5) 0.0316(17) Uani 1 1 d . U . . .
H25 H 0.6789 0.1248 -0.0369 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2857(7) 0.4175(6) 0.2247(4) 0.0273(15) Uani 1 1 d . U . . .
H40 H 0.1989 0.3725 0.2278 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8011(7) 0.3120(7) 0.5910(4) 0.0286(15) Uani 1 1 d . U . . .
H13 H 0.8278 0.3853 0.5711 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7364(6) 0.0974(6) 0.3625(4) 0.0257(13) Uani 1 1 d . U . . .
C39 C 0.3468(8) 0.5042(7) 0.2896(5) 0.0396(19) Uani 1 1 d . U . . .
H39 H 0.3027 0.5183 0.3382 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8219(7) 0.3028(7) 0.6798(5) 0.0350(17) Uani 1 1 d . U . . .
H12 H 0.8607 0.3703 0.7201 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4718(8) 0.5715(7) 0.2856(5) 0.042(2) Uani 1 1 d . U . . .
H38 H 0.5136 0.6316 0.3312 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6624(8) -0.0970(7) 0.2976(5) 0.0420(18) Uani 1 1 d . U . . .
H18 H 0.5929 -0.1627 0.2733 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1345(7) 0.4584(7) -0.1524(5) 0.0330(16) Uani 1 1 d . U . . .
H32 H 0.1060 0.4945 -0.1979 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6358(8) 0.0041(7) 0.3295(5) 0.0351(16) Uani 1 1 d . U . . .
H19 H 0.5487 0.0079 0.3282 0.042 Uiso 1 1 calc R . . . .
C31 C 0.0974(7) 0.3379(7) -0.1578(5) 0.0319(16) Uani 1 1 d . U . . .
H31 H 0.0438 0.2919 -0.2071 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7093(7) 0.1064(7) 0.5628(5) 0.0373(17) Uani 1 1 d . U . . .
H9 H 0.6704 0.0383 0.5232 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6691(7) 0.4829(6) 0.4462(5) 0.0294(8) Uani 1 1 d . U . . .
H22A H 0.6331 0.4422 0.3906 0.035 Uiso 1 1 calc R . . . .
H22B H 0.6255 0.4634 0.4955 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7890(9) -0.1033(7) 0.3009(5) 0.0436(19) Uani 1 1 d . U . . .
H17 H 0.8072 -0.1731 0.2801 0.052 Uiso 1 1 calc R . . . .
C37 C 0.5364(7) 0.5513(7) 0.2150(5) 0.0353(17) Uani 1 1 d . U . . .
H37 H 0.6219 0.5986 0.2112 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7861(7) 0.1965(7) 0.7079(5) 0.0372(17) Uani 1 1 d . U . . .
H11 H 0.7979 0.1908 0.7678 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5170(6) 0.2095(6) 0.2468(4) 0.0231(14) Uani 1 1 d . U . . .
C10 C 0.7336(8) 0.0984(7) 0.6500(5) 0.0402(17) Uani 1 1 d . U . . .
H10 H 0.7137 0.0248 0.6695 0.048 Uiso 1 1 calc R . . . .
C15 C 0.8615(8) 0.0953(7) 0.3679(5) 0.042(2) Uani 1 1 d . U . . .
H15 H 0.9295 0.1614 0.3935 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8888(8) -0.0056(8) 0.3353(6) 0.047(2) Uani 1 1 d . U . . .
H16 H 0.9766 -0.0075 0.3366 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8493(7) 0.6007(7) 0.3878(5) 0.0325(8) Uani 1 1 d . U . . .
H20A H 0.8159 0.5616 0.3313 0.039 Uiso 1 1 calc R . . . .
H20B H 0.9287 0.6613 0.3963 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7846(7) 0.5703(7) 0.4554(5) 0.0314(8) Uani 1 1 d . U . . .
H21 H 0.8278 0.6036 0.5150 0.038 Uiso 1 1 calc R . . . .
C41 C -0.0384(6) 0.2576(6) 0.0823(5) 0.0269(8) Uani 1 1 d . U . . .
H41A H -0.0036 0.3393 0.1089 0.032 Uiso 1 1 calc R . . . .
H41B H -0.0815 0.2485 0.0227 0.032 Uiso 1 1 calc R . . . .
C43 C -0.1281(6) 0.0673(6) 0.1155(4) 0.0265(7) Uani 1 1 d . U . . .
H43A H -0.1055 0.0364 0.0624 0.032 Uiso 1 1 calc R . . . .
H43B H -0.1705 0.0168 0.1535 0.032 Uiso 1 1 calc R . . . .
C42 C -0.1010(6) 0.1789(6) 0.1362(5) 0.0278(7) Uani 1 1 d . U . . .
H42 H -0.1065 0.2095 0.1974 0.033 Uiso 1 1 calc R . . . .
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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd2 Cl2 103.29(6) . . ?
C41 Pd2 Cl2 162.4(2) . . ?
C41 Pd2 P2 94.2(2) . . ?
C41 Pd2 C43 66.6(3) . . ?
C41 Pd2 C42 38.5(3) . . ?
C43 Pd2 Cl2 95.74(19) . . ?
C43 Pd2 P2 160.1(2) . . ?
C42 Pd2 Cl2 125.3(2) . . ?
C42 Pd2 P2 129.8(2) . . ?
C42 Pd2 C43 34.6(3) . . ?
P1 Pd1 Cl1 101.91(7) . . ?
C22 Pd1 P1 91.9(2) . . ?
C22 Pd1 Cl1 166.2(2) . . ?
C22 Pd1 C20 66.7(3) . . ?
C22 Pd1 C21 37.9(3) . . ?
C20 Pd1 P1 158.27(19) . . ?
C20 Pd1 Cl1 99.57(19) . . ?
C21 Pd1 P1 125.8(2) . . ?
C21 Pd1 Cl1 129.2(2) . . ?
C21 Pd1 C20 36.0(3) . . ?
C29 P2 Pd2 109.2(2) . . ?
C29 P2 C28 104.6(3) . . ?
C35 P2 Pd2 115.1(2) . . ?
C35 P2 C29 104.1(3) . . ?
C35 P2 C28 102.2(3) . . ?
C28 P2 Pd2 120.0(2) . . ?
C3 P1 Pd1 111.2(2) . . ?
C3 P1 C14 107.5(3) . . ?
C8 P1 Pd1 109.3(2) . . ?
C8 P1 C3 103.0(3) . . ?
C8 P1 C14 101.2(3) . . ?
C14 P1 Pd1 122.6(2) . . ?
C1 N1 C23 124.5(6) . . ?
C28 C27 C26 121.4(6) . . ?
C34 C29 P2 122.6(5) . . ?
C30 C29 P2 117.8(5) . . ?
C30 C29 C34 119.5(6) . . ?
C36 C35 P2 121.6(5) . . ?
C36 C35 C40 119.3(6) . . ?
C40 C35 P2 119.0(5) . . ?
C5 C4 C3 122.3(7) . . ?
C6 C7 C2 122.6(7) . . ?
C33 C34 C29 119.8(6) . . ?
C4 C3 P1 118.3(5) . . ?
C4 C3 C2 118.2(6) . . ?
C2 C3 P1 123.2(5) . . ?
C31 C30 C29 120.1(7) . . ?
C27 C28 P2 122.2(5) . . ?
C27 C28 C23 118.6(6) . . ?
C23 C28 P2 119.2(5) . . ?
C25 C24 C23 119.9(6) . . ?
C13 C8 P1 118.2(6) . . ?
C13 C8 C9 119.4(7) . . ?
C9 C8 P1 122.4(5) . . ?
C35 C36 C37 120.3(6) . . ?
C4 C5 C6 119.5(7) . . ?
C7 C6 C5 118.6(7) . . ?
C7 C2 C3 118.8(6) . . ?
C7 C2 C1 120.1(6) . . ?
C3 C2 C1 121.0(6) . . ?
C28 C23 N1 120.0(5) . . ?
C24 C23 N1 119.9(6) . . ?
C24 C23 C28 120.1(6) . . ?
C25 C26 C27 119.2(6) . . ?
C32 C33 C34 120.7(7) . . ?
C26 C25 C24 120.8(6) . . ?
C39 C40 C35 120.2(7) . . ?
C8 C13 C12 119.5(7) . . ?
C19 C14 P1 120.5(5) . . ?
C15 C14 P1 116.0(5) . . ?
C15 C14 C19 122.8(7) . . ?
C40 C39 C38 120.7(7) . . ?
C11 C12 C13 120.0(7) . . ?
C39 C38 C37 119.9(7) . . ?
C17 C18 C19 120.7(8) . . ?
C33 C32 C31 119.7(7) . . ?
C14 C19 C18 118.7(7) . . ?
C30 C31 C32 120.1(7) . . ?
C10 C9 C8 120.3(7) . . ?
C21 C22 Pd1 71.2(4) . . ?
C18 C17 C16 118.5(7) . . ?
C38 C37 C36 119.6(7) . . ?
C10 C11 C12 120.4(7) . . ?
O1 C1 N1 123.1(6) . . ?
O1 C1 C2 121.2(6) . . ?
N1 C1 C2 115.6(6) . . ?
C11 C10 C9 120.2(8) . . ?
C14 C15 C16 118.6(8) . . ?
C17 C16 C15 120.6(8) . . ?
C21 C20 Pd1 68.7(5) . . ?
C22 C21 Pd1 70.8(4) . . ?
C20 C21 Pd1 75.3(4) . . ?
C20 C21 C22 122.1(7) . . ?
C42 C41 Pd2 73.2(4) . . ?
C42 C43 Pd2 70.3(4) . . ?
C41 C42 Pd2 68.3(4) . . ?
C43 C42 Pd2 75.2(4) . . ?
C43 C42 C41 122.3(7) . . ?
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
Pd2 Cl2 2.3767(18) . ?
Pd2 P2 2.3102(19) . ?
Pd2 C41 2.100(7) . ?
Pd2 C43 2.221(7) . ?
Pd2 C42 2.163(6) . ?
Pd1 P1 2.303(2) . ?
Pd1 Cl1 2.3673(18) . ?
Pd1 C22 2.120(7) . ?
Pd1 C20 2.206(8) . ?
Pd1 C21 2.125(7) . ?
P2 C29 1.825(7) . ?
P2 C35 1.824(7) . ?
P2 C28 1.835(6) . ?
P1 C3 1.842(7) . ?
P1 C8 1.833(7) . ?
P1 C14 1.885(7) . ?
O1 C1 1.223(8) . ?
N1 C23 1.416(8) . ?
N1 C1 1.353(8) . ?
C27 C28 1.377(9) . ?
C27 C26 1.390(9) . ?
C29 C34 1.401(10) . ?
C29 C30 1.398(9) . ?
C35 C36 1.378(9) . ?
C35 C40 1.394(9) . ?
C4 C3 1.395(9) . ?
C4 C5 1.380(9) . ?
C7 C6 1.382(9) . ?
C7 C2 1.390(9) . ?
C34 C33 1.386(9) . ?
C3 C2 1.410(9) . ?
C30 C31 1.389(10) . ?
C28 C23 1.402(9) . ?
C24 C23 1.387(8) . ?
C24 C25 1.376(10) . ?
C8 C13 1.382(9) . ?
C8 C9 1.391(10) . ?
C36 C37 1.389(10) . ?
C5 C6 1.396(10) . ?
C2 C1 1.502(9) . ?
C26 C25 1.373(10) . ?
C33 C32 1.383(10) . ?
C40 C39 1.363(10) . ?
C13 C12 1.413(9) . ?
C14 C19 1.354(10) . ?
C14 C15 1.349(10) . ?
C39 C38 1.377(11) . ?
C12 C11 1.372(11) . ?
C38 C37 1.383(11) . ?
C18 C19 1.385(10) . ?
C18 C17 1.381(11) . ?
C32 C31 1.397(11) . ?
C9 C10 1.389(10) . ?
C22 C21 1.379(10) . ?
C17 C16 1.386(12) . ?
C11 C10 1.369(11) . ?
C15 C16 1.389(10) . ?
C20 C21 1.339(10) . ?
C41 C42 1.408(10) . ?
C43 C42 1.303(10) . ?
