#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:19:06 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569518.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_1569518
loop_
_publ_author_name
'Deziel, Anthony P.'
'Gahlawat, Sahil'
'Hazari, Nilay'
'Hopmann, Kathrin H.'
'Mercado, Brandon Q.'
_publ_section_title
;
 Comparative study of CO₂ insertion into pincer supported
 palladium alkyl and aryl complexes.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              8164
_journal_page_last               8179
_journal_paper_doi               10.1039/d3sc01459b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C62 H102 B2 N4 P4 Pd2, 2(C6 H6)'
_chemical_formula_sum            'C74 H114 B2 N4 P4 Pd2'
_chemical_formula_weight         1417.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.397(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5886(7)
_cell_length_b                   11.3054(3)
_cell_length_c                   29.5087(7)
_cell_measurement_reflns_used    66675
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.4500
_cell_measurement_theta_min      1.8430
_cell_volume                     7470.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         1.973
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.093
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0789
_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)+(0.0001P)²+102.0035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12095
_reflns_number_total             13189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01459b3.cif
_cod_data_source_block           007a-23009
_cod_depositor_comments
'Adding full bibliography for 1569513--1569521.cif.'
_cod_database_code               1569518
_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   0.635
_shelx_estimated_absorpt_t_min   0.368
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.80216
 0.19784
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C49(H49A,H49B), C31(H31A,H31B), C40(H40A,H40B),
 C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C26(H26), C27(H27), C28(H28), C29(H29), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.61968(3) 0.05921(6) 1.10113(2) 0.03116(17) Uani 1 1 d . . . . .
P1 P 0.65828(10) 0.1952(2) 1.06561(9) 0.0304(5) Uani 1 1 d . . . . .
P2 P 0.39342(10) 0.0666(2) 0.84411(8) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.6019(3) 0.1234(7) 0.9632(3) 0.0294(16) Uani 1 1 d . . . . .
N2 N 0.5199(3) 0.0816(7) 0.8915(2) 0.0265(15) Uani 1 1 d . . . . .
C1 C 0.5388(4) -0.0227(8) 0.9181(3) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.5196(4) -0.1396(9) 0.9058(3) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.4854 -0.1573 0.8761 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5517(4) -0.2294(8) 0.9380(3) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.5399 -0.3093 0.9298 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6012(4) -0.2035(9) 0.9821(3) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.6222 -0.2665 1.0035 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6206(4) -0.0871(9) 0.9956(3) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.6538 -0.0697 1.0260 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5891(4) 0.0025(8) 0.9625(3) 0.0284(19) Uani 1 1 d . . . . .
C7 C 0.6556(4) 0.1746(9) 1.0016(3) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.6620 0.2530 0.9896 0.038 Uiso 1 1 calc R U . . .
H7B H 0.6899 0.1241 1.0047 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7420(4) 0.2093(10) 1.0998(4) 0.044(2) Uani 1 1 d . . . . .
C9 C 0.7579(5) 0.2632(12) 1.1517(4) 0.063(4) Uani 1 1 d . . . . .
H9A H 0.7462 0.3468 1.1481 0.094 Uiso 1 1 calc R U . . .
H9B H 0.8010 0.2567 1.1716 0.094 Uiso 1 1 calc R U . . .
H9C H 0.7366 0.2206 1.1683 0.094 Uiso 1 1 calc R U . . .
C10 C 0.7735(5) 0.2774(11) 1.0728(5) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.7674 0.2363 1.0418 0.089 Uiso 1 1 calc R U . . .
H10B H 0.8163 0.2821 1.0941 0.089 Uiso 1 1 calc R U . . .
H10C H 0.7569 0.3574 1.0651 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7670(4) 0.0799(10) 1.1083(4) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.7545 0.0393 1.1317 0.072 Uiso 1 1 calc R U . . .
H11B H 0.8107 0.0821 1.1219 0.072 Uiso 1 1 calc R U . . .
H11C H 0.7514 0.0374 1.0765 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6216(4) 0.3441(9) 1.0618(4) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.6501(5) 0.4503(10) 1.0478(5) 0.050(3) Uani 1 1 d . . . . .
H13A H 0.6880 0.4697 1.0757 0.074 Uiso 1 1 calc R U . . .
H13B H 0.6231 0.5184 1.0404 0.074 Uiso 1 1 calc R U . . .
H13C H 0.6574 0.4308 1.0185 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5575(4) 0.3284(10) 1.0222(4) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.5580 0.3227 0.9892 0.066 Uiso 1 1 calc R U . . .
H14B H 0.5333 0.3964 1.0230 0.066 Uiso 1 1 calc R U . . .
H14C H 0.5404 0.2559 1.0291 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6174(5) 0.3691(10) 1.1120(4) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.5882 0.4321 1.1074 0.062 Uiso 1 1 calc R U . . .
H15B H 0.6565 0.3940 1.1368 0.062 Uiso 1 1 calc R U . . .
H15C H 0.6048 0.2971 1.1235 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4693(4) 0.0844(9) 0.8433(3) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.4746 0.0207 0.8225 0.036 Uiso 1 1 calc R U . . .
H16B H 0.4700 0.1607 0.8271 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3723(4) 0.2232(9) 0.8545(3) 0.031(2) Uani 1 1 d . . . . .
C18 C 0.4222(4) 0.2622(9) 0.9043(3) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.4278 0.2017 0.9296 0.052 Uiso 1 1 calc R U . . .
H18B H 0.4111 0.3373 0.9148 0.052 Uiso 1 1 calc R U . . .
H18C H 0.4595 0.2725 0.9002 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3678(5) 0.3136(9) 0.8136(4) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.3609 0.3928 0.8237 0.059 Uiso 1 1 calc R U . . .
H19B H 0.3346 0.2919 0.7823 0.059 Uiso 1 1 calc R U . . .
H19C H 0.4051 0.3133 0.8091 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3139(4) 0.2181(10) 0.8607(3) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.3196 0.1709 0.8902 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2830 0.1818 0.8312 0.057 Uiso 1 1 calc R U . . .
H20C H 0.3017 0.2985 0.8648 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3505(4) 0.0199(9) 0.7770(3) 0.036(2) Uani 1 1 d . . . . .
C22 C 0.3669(5) 0.0854(11) 0.7387(3) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.3555 0.1688 0.7374 0.066 Uiso 1 1 calc R U . . .
H22B H 0.3457 0.0494 0.7058 0.066 Uiso 1 1 calc R U . . .
H22C H 0.4101 0.0797 0.7484 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2824(4) 0.0313(12) 0.7616(4) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.2716 0.1152 0.7599 0.077 Uiso 1 1 calc R U . . .
H23B H 0.2717 -0.0087 0.7862 0.077 Uiso 1 1 calc R U . . .
H23C H 0.2609 -0.0052 0.7289 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3647(5) -0.1119(10) 0.7756(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.3421 -0.1429 0.7420 0.065 Uiso 1 1 calc R U . . .
H24B H 0.3536 -0.1553 0.7992 0.065 Uiso 1 1 calc R U . . .
H24C H 0.4076 -0.1218 0.7847 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5632(4) 0.3030(9) 0.8969(4) 0.039(2) Uani 1 1 d . . . . .
H49A H 0.5293 0.3135 0.8641 0.047 Uiso 1 1 calc R U . . .
H49B H 0.5592 0.3626 0.9199 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6217(4) 0.3244(9) 0.8915(3) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.6406(5) 0.2424(10) 0.8657(4) 0.042(2) Uani 1 1 d . . . . .
H51 H 0.6170 0.1746 0.8514 0.051 Uiso 1 1 calc R U . . .
C52 C 0.6944(5) 0.2598(11) 0.8608(5) 0.052(3) Uani 1 1 d . . . . .
H52 H 0.7067 0.2047 0.8425 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7295(5) 0.3569(12) 0.8825(5) 0.056(3) Uani 1 1 d . . . . .
H53 H 0.7667 0.3663 0.8802 0.067 Uiso 1 1 calc R U . . .
C54 C 0.7116(5) 0.4407(11) 0.9076(4) 0.049(3) Uani 1 1 d . . . . .
H54 H 0.7357 0.5081 0.9218 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6574(5) 0.4249(11) 0.9116(4) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.6445 0.4830 0.9282 0.053 Uiso 1 1 calc R U . . .
B1 B 0.5601(4) 0.1743(10) 0.9174(4) 0.029(2) Uani 1 1 d . . . . .
Pd2 Pd 1.03255(3) 0.43354(6) 0.90385(2) 0.02994(17) Uani 1 1 d . . . . .
P3 P 0.96405(10) 0.5532(2) 0.84676(8) 0.0276(5) Uani 1 1 d . . . . .
P4 P 0.89312(10) 0.7004(2) 1.05670(8) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.8798(3) 0.5700(7) 0.8908(2) 0.0263(15) Uani 1 1 d . . . . .
N4 N 0.8580(3) 0.6209(7) 0.9563(3) 0.0260(15) Uani 1 1 d . . . . .
C25 C 0.8726(4) 0.5001(8) 0.9602(3) 0.0276(19) Uani 1 1 d . . . . .
C26 C 0.8701(4) 0.4138(8) 0.9924(3) 0.0297(19) Uani 1 1 d . . . . .
H26 H 0.8608 0.4339 1.0197 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8813(4) 0.2977(9) 0.9842(3) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.8797 0.2376 1.0061 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8950(4) 0.2676(9) 0.9442(3) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.9016 0.1869 0.9390 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8990(4) 0.3535(8) 0.9119(3) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.9102 0.3333 0.8857 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8863(4) 0.4698(8) 0.9194(3) 0.0293(19) Uani 1 1 d . . . . .
C31 C 0.8862(3) 0.5650(9) 0.8436(3) 0.0280(18) Uani 1 1 d . . . . .
H31A H 0.8675 0.6369 0.8243 0.034 Uiso 1 1 calc R U . . .
H31B H 0.8630 0.4963 0.8245 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9439(5) 0.5019(9) 0.7806(3) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.9959(5) 0.5238(10) 0.7657(4) 0.042(2) Uani 1 1 d . . . . .
H33A H 1.0014 0.6091 0.7634 0.064 Uiso 1 1 calc R U . . .
H33B H 0.9869 0.4870 0.7333 0.064 Uiso 1 1 calc R U . . .
H33C H 1.0325 0.4893 0.7908 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8860(5) 0.5574(11) 0.7405(3) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.8898 0.6438 0.7415 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8516 0.5347 0.7473 0.071 Uiso 1 1 calc R U . . .
H34C H 0.8802 0.5286 0.7075 0.071 Uiso 1 1 calc R U . . .
C35 C 0.9338(5) 0.3677(10) 0.7800(4) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.9275 0.3360 0.7473 0.065 Uiso 1 1 calc R U . . .
H35B H 0.8985 0.3516 0.7865 0.065 Uiso 1 1 calc R U . . .
H35C H 0.9688 0.3300 0.8057 0.065 Uiso 1 1 calc R U . . .
C36 C 0.9914(4) 0.7120(9) 0.8548(3) 0.032(2) Uani 1 1 d . . . . .
C37 C 1.0565(4) 0.7154(10) 0.8622(4) 0.044(3) Uani 1 1 d . . . . .
H37A H 1.0799 0.6602 0.8887 0.067 Uiso 1 1 calc R U . . .
H37B H 1.0722 0.7957 0.8715 0.067 Uiso 1 1 calc R U . . .
H37C H 1.0592 0.6926 0.8312 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9529(5) 0.7989(9) 0.8126(4) 0.044(2) Uani 1 1 d . . . . .
H38A H 0.9570 0.7789 0.7819 0.065 Uiso 1 1 calc R U . . .
H38B H 0.9667 0.8801 0.8224 0.065 Uiso 1 1 calc R U . . .
H38C H 0.9109 0.7923 0.8071 0.065 Uiso 1 1 calc R U . . .
C39 C 0.9889(4) 0.7532(9) 0.9038(3) 0.034(2) Uani 1 1 d . . . . .
H39A H 0.9472 0.7624 0.8987 0.051 Uiso 1 1 calc R U . . .
H39B H 1.0096 0.8291 0.9138 0.051 Uiso 1 1 calc R U . . .
H39C H 1.0084 0.6942 0.9298 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8378(4) 0.6767(9) 0.9913(3) 0.030(2) Uani 1 1 d . . . . .
H40A H 0.8049 0.6280 0.9924 0.036 Uiso 1 1 calc R U . . .
H40B H 0.8206 0.7547 0.9775 0.036 Uiso 1 1 calc R U . . .
C41 C 0.9254(4) 0.8505(9) 1.0552(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.9498(5) 0.8422(10) 1.0150(4) 0.044(2) Uani 1 1 d . . . . .
H42A H 0.9725 0.7687 1.0194 0.066 Uiso 1 1 calc R U . . .
H42B H 0.9759 0.9099 1.0180 0.066 Uiso 1 1 calc R U . . .
H42C H 0.9164 0.8428 0.9820 0.066 Uiso 1 1 calc R U . . .
C43 C 0.8825(4) 0.9571(9) 1.0423(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.8480 0.9419 1.0109 0.064 Uiso 1 1 calc R U . . .
H43B H 0.9034 1.0282 1.0389 0.064 Uiso 1 1 calc R U . . .
H43C H 0.8690 0.9691 1.0689 0.064 Uiso 1 1 calc R U . . .
C44 C 0.9785(4) 0.8739(9) 1.1059(4) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.9639 0.8790 1.1321 0.060 Uiso 1 1 calc R U . . .
H44B H 0.9979 0.9485 1.1043 0.060 Uiso 1 1 calc R U . . .
H44C H 1.0074 0.8091 1.1134 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8378(4) 0.7100(9) 1.0858(4) 0.038(2) Uani 1 1 d . . . . .
C46 C 0.7793(4) 0.7772(10) 1.0558(4) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.7885 0.8584 1.0497 0.060 Uiso 1 1 calc R U . . .
H46B H 0.7546 0.7787 1.0747 0.060 Uiso 1 1 calc R U . . .
H46C H 0.7575 0.7371 1.0239 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8680(5) 0.7662(10) 1.1378(4) 0.045(3) Uani 1 1 d . . . . .
H47A H 0.9047 0.7226 1.1575 0.068 Uiso 1 1 calc R U . . .
H47B H 0.8408 0.7629 1.1543 0.068 Uiso 1 1 calc R U . . .
H47C H 0.8779 0.8488 1.1345 0.068 Uiso 1 1 calc R U . . .
C48 C 0.8216(5) 0.5819(9) 1.0928(4) 0.037(2) Uani 1 1 d . . . . .
H48A H 0.8046 0.5419 1.0604 0.056 Uiso 1 1 calc R U . . .
H48B H 0.7923 0.5822 1.1073 0.056 Uiso 1 1 calc R U . . .
H48C H 0.8577 0.5399 1.1150 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8342(5) 0.7896(10) 0.8847(4) 0.042(2) Uani 1 1 d . . . . .
H56A H 0.8656 0.8499 0.9005 0.050 Uiso 1 1 calc R U . . .
H56B H 0.8269 0.7849 0.8491 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7773(4) 0.8293(9) 0.8885(3) 0.032(2) Uani 1 1 d . . . . .
C58 C 0.7708(5) 0.9355(11) 0.9075(4) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.8019 0.9927 0.9165 0.064 Uiso 1 1 calc R U . . .
C59 C 0.7164(6) 0.9618(12) 0.9139(4) 0.059(3) Uani 1 1 d . . . . .
H59 H 0.7116 1.0339 0.9283 0.071 Uiso 1 1 calc R U . . .
C60 C 0.6725(6) 0.8767(14) 0.8980(4) 0.062(3) Uani 1 1 d . . . . .
H60 H 0.6362 0.8930 0.9010 0.074 Uiso 1 1 calc R U . . .
C61 C 0.6777(5) 0.7708(13) 0.8783(4) 0.059(3) Uani 1 1 d . . . . .
H61 H 0.6463 0.7144 0.8687 0.071 Uiso 1 1 calc R U . . .
C62 C 0.7289(5) 0.7471(12) 0.8725(4) 0.047(3) Uani 1 1 d . . . . .
H62 H 0.7324 0.6747 0.8576 0.057 Uiso 1 1 calc R U . . .
B2 B 0.8580(4) 0.6652(10) 0.9101(4) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.7681(6) 0.9923(14) 0.7677(6) 0.075(4) Uani 1 1 d . . . . .
H63 H 0.7306 0.9649 0.7657 0.090 Uiso 1 1 calc R U . . .
C64 C 0.8019(6) 1.0670(13) 0.8054(5) 0.065(3) Uani 1 1 d . . . . .
H64 H 0.7879 1.0910 0.8296 0.078 Uiso 1 1 calc R U . . .
C65 C 0.8555(6) 1.1069(11) 0.8083(5) 0.055(3) Uani 1 1 d . . . . .
H65 H 0.8789 1.1587 0.8344 0.066 Uiso 1 1 calc R U . . .
C66 C 0.8758(5) 1.0720(10) 0.7734(4) 0.049(3) Uani 1 1 d . . . . .
H66 H 0.9130 1.1008 0.7753 0.059 Uiso 1 1 calc R U . . .
C67 C 0.8428(5) 0.9958(10) 0.7359(4) 0.049(3) Uani 1 1 d . . . . .
H67 H 0.8575 0.9702 0.7123 0.059 Uiso 1 1 calc R U . . .
C68 C 0.7883(6) 0.9570(13) 0.7327(5) 0.067(4) Uani 1 1 d . . . . .
H68 H 0.7646 0.9059 0.7064 0.081 Uiso 1 1 calc R U . . .
C69 C 0.6022(5) 0.9866(10) 0.7751(4) 0.049(3) Uani 1 1 d . . . . .
H69 H 0.6402 0.9745 0.8017 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5941(6) 1.0781(11) 0.7425(5) 0.056(3) Uani 1 1 d . . . . .
H70 H 0.6265 1.1290 0.7463 0.067 Uiso 1 1 calc R U . . .
C71 C 0.5386(6) 1.0957(11) 0.7040(4) 0.057(3) Uani 1 1 d . . . . .
H71 H 0.5326 1.1595 0.6815 0.069 Uiso 1 1 calc R U . . .
C72 C 0.4917(6) 1.0207(12) 0.6983(4) 0.057(3) Uani 1 1 d . . . . .
H72 H 0.4536 1.0330 0.6719 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5005(5) 0.9276(13) 0.7311(4) 0.054(3) Uani 1 1 d . . . . .
H73 H 0.4685 0.8753 0.7268 0.065 Uiso 1 1 calc R U . . .
C74 C 0.5548(6) 0.9108(11) 0.7695(4) 0.052(3) Uani 1 1 d . . . . .
H74 H 0.5605 0.8480 0.7924 0.062 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 P1 163.34(9) 3_657 . ?
C7 P1 Pd1 122.1(3) . . ?
C7 P1 C8 97.2(5) . . ?
C7 P1 C12 103.5(4) . . ?
C8 P1 Pd1 112.4(4) . . ?
C8 P1 C12 110.1(5) . . ?
C12 P1 Pd1 110.4(3) . . ?
C16 P2 Pd1 120.5(3) . 3_657 ?
C16 P2 C17 103.9(4) . . ?
C16 P2 C21 98.3(4) . . ?
C17 P2 Pd1 109.8(3) . 3_657 ?
C21 P2 Pd1 112.8(3) . 3_657 ?
C21 P2 C17 110.8(4) . . ?
C6 N1 C7 121.6(8) . . ?
C6 N1 B1 108.0(8) . . ?
B1 N1 C7 129.6(8) . . ?
C1 N2 C16 121.6(8) . . ?
C1 N2 B1 109.0(7) . . ?
B1 N2 C16 129.2(8) . . ?
N2 C1 C2 131.1(8) . . ?
N2 C1 C6 108.3(8) . . ?
C2 C1 C6 120.3(9) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(9) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.4 . . ?
C6 C5 C4 117.2(9) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 108.4(8) . . ?
C5 C6 N1 129.9(9) . . ?
C5 C6 C1 121.5(9) . . ?
P1 C7 H7A 107.7 . . ?
P1 C7 H7B 107.7 . . ?
N1 C7 P1 118.4(6) . . ?
N1 C7 H7A 107.7 . . ?
N1 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C9 C8 P1 109.7(7) . . ?
C9 C8 C11 106.9(10) . . ?
C10 C8 P1 116.0(8) . . ?
C10 C8 C9 110.1(10) . . ?
C10 C8 C11 107.7(9) . . ?
C11 C8 P1 106.0(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 117.0(7) . . ?
C13 C12 C14 109.1(9) . . ?
C13 C12 C15 109.4(9) . . ?
C14 C12 P1 104.8(7) . . ?
C14 C12 C15 107.1(8) . . ?
C15 C12 P1 108.9(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 108.3 . . ?
P2 C16 H16B 108.3 . . ?
N2 C16 P2 115.9(6) . . ?
N2 C16 H16A 108.3 . . ?
N2 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 P2 104.9(6) . . ?
C18 C17 C19 109.0(8) . . ?
C19 C17 P2 115.1(6) . . ?
C20 C17 P2 108.6(7) . . ?
C20 C17 C18 108.4(8) . . ?
C20 C17 C19 110.6(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 115.7(7) . . ?
C22 C21 C23 108.9(8) . . ?
C23 C21 P2 110.6(7) . . ?
C24 C21 P2 105.3(7) . . ?
C24 C21 C22 108.4(8) . . ?
C24 C21 C23 107.7(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C50 C49 B1 112.3(8) . . ?
B1 C49 H49A 109.1 . . ?
B1 C49 H49B 109.1 . . ?
C51 C50 C49 119.4(9) . . ?
C51 C50 C55 118.2(9) . . ?
C55 C50 C49 122.3(9) . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(10) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(12) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(11) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(11) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.3(11) . . ?
C54 C55 H55 119.3 . . ?
N1 B1 C49 126.6(9) . . ?
N2 B1 N1 106.1(8) . . ?
N2 B1 C49 127.0(9) . . ?
P3 Pd2 P4 164.47(8) . 3_767 ?
C31 P3 Pd2 120.4(3) . . ?
C31 P3 C32 98.2(4) . . ?
C31 P3 C36 103.8(4) . . ?
C32 P3 Pd2 112.3(3) . . ?
C32 P3 C36 110.3(4) . . ?
C36 P3 Pd2 110.8(3) . . ?
C40 P4 Pd2 121.3(3) . 3_767 ?
C40 P4 C41 103.9(4) . . ?
C40 P4 C45 97.1(4) . . ?
C41 P4 Pd2 110.7(3) . 3_767 ?
C41 P4 C45 110.4(4) . . ?
C45 P4 Pd2 112.4(3) . 3_767 ?
C30 N3 C31 121.1(8) . . ?
C30 N3 B2 110.3(7) . . ?
B2 N3 C31 127.9(8) . . ?
C25 N4 C40 120.8(7) . . ?
C25 N4 B2 108.2(7) . . ?
B2 N4 C40 130.4(8) . . ?
N4 C25 C30 107.9(8) . . ?
C26 C25 N4 131.3(8) . . ?
C26 C25 C30 120.5(8) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(8) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(9) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(9) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(8) . . ?
C30 C29 H29 121.1 . . ?
N3 C30 C25 108.1(8) . . ?
N3 C30 C29 131.0(8) . . ?
C29 C30 C25 120.7(8) . . ?
P3 C31 H31A 107.9 . . ?
P3 C31 H31B 107.9 . . ?
N3 C31 P3 117.5(5) . . ?
N3 C31 H31A 107.9 . . ?
N3 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C33 C32 P3 110.6(7) . . ?
C33 C32 C34 108.9(8) . . ?
C33 C32 C35 107.8(9) . . ?
C34 C32 P3 115.3(7) . . ?
C35 C32 P3 106.7(7) . . ?
C35 C32 C34 107.2(9) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 P3 109.8(7) . . ?
C37 C36 C38 110.6(8) . . ?
C37 C36 C39 107.7(8) . . ?
C38 C36 P3 115.4(7) . . ?
C39 C36 P3 104.8(6) . . ?
C39 C36 C38 108.2(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C40 H40A 107.7 . . ?
P4 C40 H40B 107.7 . . ?
N4 C40 P4 118.6(6) . . ?
N4 C40 H40A 107.7 . . ?
N4 C40 H40B 107.7 . . ?
H40A C40 H40B 107.1 . . ?
C42 C41 P4 105.4(7) . . ?
C42 C41 C43 107.6(8) . . ?
C42 C41 C44 108.2(8) . . ?
C43 C41 P4 117.4(7) . . ?
C43 C41 C44 108.8(8) . . ?
C44 C41 P4 109.1(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 P4 116.4(7) . . ?
C47 C45 P4 109.6(7) . . ?
C47 C45 C46 108.7(8) . . ?
C47 C45 C48 107.4(8) . . ?
C48 C45 P4 106.4(6) . . ?
C48 C45 C46 108.0(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C57 C56 B2 113.5(8) . . ?
B2 C56 H56A 108.9 . . ?
B2 C56 H56B 108.9 . . ?
C58 C57 C56 124.0(10) . . ?
C58 C57 C62 119.1(10) . . ?
C62 C57 C56 116.9(9) . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(13) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 121.7 . . ?
C60 C59 C58 116.6(12) . . ?
C60 C59 H59 121.7 . . ?
C59 C60 H60 117.9 . . ?
C61 C60 C59 124.2(12) . . ?
C61 C60 H60 117.9 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.7(13) . . ?
C62 C61 H61 120.6 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(12) . . ?
C61 C62 H62 119.4 . . ?
N3 B2 N4 105.1(8) . . ?
N3 B2 C56 127.5(8) . . ?
N4 B2 C56 127.2(9) . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C68 120.1(12) . . ?
C68 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(12) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 119.9(12) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(11) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(11) . . ?
C68 C67 H67 120.4 . . ?
C63 C68 H68 120.0 . . ?
C67 C68 C63 120.0(11) . . ?
C67 C68 H68 120.0 . . ?
C70 C69 H69 119.7 . . ?
C70 C69 C74 120.5(11) . . ?
C74 C69 H69 119.7 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(12) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(12) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(12) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(12) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 120.1 . . ?
C73 C74 C69 119.7(12) . . ?
C73 C74 H74 120.1 . . ?
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 2.277(2) . ?
Pd1 P2 2.273(2) 3_657 ?
P1 C7 1.877(9) . ?
P1 C8 1.889(10) . ?
P1 C12 1.892(10) . ?
P2 Pd1 2.273(2) 3_657 ?
P2 C16 1.886(9) . ?
P2 C17 1.905(10) . ?
P2 C21 1.894(9) . ?
N1 C6 1.400(12) . ?
N1 C7 1.460(11) . ?
N1 B1 1.438(12) . ?
N2 C1 1.386(11) . ?
N2 C16 1.452(10) . ?
N2 B1 1.426(13) . ?
C1 C2 1.401(13) . ?
C1 C6 1.410(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(15) . ?
C8 C10 1.529(16) . ?
C8 C11 1.566(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.529(14) . ?
C12 C14 1.536(14) . ?
C12 C15 1.553(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.541(12) . ?
C17 C19 1.549(13) . ?
C17 C20 1.520(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.538(13) . ?
C21 C23 1.549(13) . ?
C21 C24 1.536(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.529(13) . ?
C49 B1 1.589(15) . ?
C50 C51 1.397(14) . ?
C50 C55 1.408(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.403(14) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(15) . ?
C55 H55 0.9500 . ?
Pd2 P3 2.272(2) . ?
Pd2 P4 2.287(2) 3_767 ?
P3 C31 1.883(8) . ?
P3 C32 1.895(9) . ?
P3 C36 1.897(10) . ?
P4 Pd2 2.287(2) 3_767 ?
P4 C40 1.864(9) . ?
P4 C41 1.881(10) . ?
P4 C45 1.887(10) . ?
N3 C30 1.381(11) . ?
N3 C31 1.467(10) . ?
N3 B2 1.420(13) . ?
N4 C25 1.405(11) . ?
N4 C40 1.461(10) . ?
N4 B2 1.455(12) . ?
C25 C26 1.381(12) . ?
C25 C30 1.420(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.534(13) . ?
C32 C34 1.559(14) . ?
C32 C35 1.535(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.526(12) . ?
C36 C38 1.562(13) . ?
C36 C39 1.541(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.537(13) . ?
C41 C43 1.541(13) . ?
C41 C44 1.551(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.543(14) . ?
C45 C47 1.538(13) . ?
C45 C48 1.539(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.518(12) . ?
C56 B2 1.587(14) . ?
C57 C58 1.363(15) . ?
C57 C62 1.428(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.457(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.361(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.365(16) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.370(19) . ?
C63 C68 1.378(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.362(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(16) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.377(17) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.370(17) . ?
C69 C74 1.400(16) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(17) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(18) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(18) . ?
C73 H73 0.9500 . ?
C73 C74 1.361(17) . ?
C74 H74 0.9500 . ?
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
Pd1 P1 C7 N1 39.0(9) . . . . ?
Pd1 P1 C8 C9 -67.3(9) . . . . ?
Pd1 P1 C8 C10 167.1(8) . . . . ?
Pd1 P1 C8 C11 47.7(8) . . . . ?
Pd1 P1 C12 C13 169.0(7) . . . . ?
Pd1 P1 C12 C14 -70.0(7) . . . . ?
Pd1 P1 C12 C15 44.3(7) . . . . ?
Pd1 P2 C16 N2 -37.4(8) 3_657 . . . ?
Pd1 P2 C21 C22 -168.1(6) 3_657 . . . ?
Pd1 P2 C21 C23 67.6(8) 3_657 . . . ?
Pd1 P2 C21 C24 -48.4(7) 3_657 . . . ?
N2 C1 C2 C3 172.8(9) . . . . ?
N2 C1 C6 N1 -0.9(10) . . . . ?
N2 C1 C6 C5 -175.7(8) . . . . ?
C1 N2 C16 P2 73.0(9) . . . . ?
C1 N2 B1 N1 -4.6(10) . . . . ?
C1 N2 B1 C49 168.5(8) . . . . ?
C1 C2 C3 C4 1.5(14) . . . . ?
C2 C1 C6 N1 174.2(8) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
C2 C3 C4 C5 -0.3(14) . . . . ?
C3 C4 C5 C6 -1.2(14) . . . . ?
C4 C5 C6 N1 -171.9(9) . . . . ?
C4 C5 C6 C1 1.7(13) . . . . ?
C6 N1 C7 P1 -74.4(10) . . . . ?
C6 N1 B1 N2 4.0(10) . . . . ?
C6 N1 B1 C49 -169.1(9) . . . . ?
C6 C1 C2 C3 -1.0(13) . . . . ?
C7 P1 C8 C9 163.5(9) . . . . ?
C7 P1 C8 C10 38.0(9) . . . . ?
C7 P1 C8 C11 -81.4(8) . . . . ?
C7 P1 C12 C13 -58.7(8) . . . . ?
C7 P1 C12 C14 62.2(7) . . . . ?
C7 P1 C12 C15 176.6(6) . . . . ?
C7 N1 C6 C1 -172.8(7) . . . . ?
C7 N1 C6 C5 1.5(14) . . . . ?
C7 N1 B1 N2 173.8(8) . . . . ?
C7 N1 B1 C49 0.7(15) . . . . ?
C8 P1 C7 N1 161.2(8) . . . . ?
C8 P1 C12 C13 44.3(9) . . . . ?
C8 P1 C12 C14 165.3(7) . . . . ?
C8 P1 C12 C15 -80.3(8) . . . . ?
C12 P1 C7 N1 -86.0(8) . . . . ?
C12 P1 C8 C9 56.2(10) . . . . ?
C12 P1 C8 C10 -69.3(9) . . . . ?
C12 P1 C8 C11 171.3(7) . . . . ?
C16 P2 C21 C22 -40.0(8) . . . . ?
C16 P2 C21 C23 -164.3(8) . . . . ?
C16 P2 C21 C24 79.7(7) . . . . ?
C16 N2 C1 C2 4.6(14) . . . . ?
C16 N2 C1 C6 178.9(7) . . . . ?
C16 N2 B1 N1 -179.6(8) . . . . ?
C16 N2 B1 C49 -6.5(15) . . . . ?
C17 P2 C16 N2 86.0(7) . . . . ?
C17 P2 C21 C22 68.3(8) . . . . ?
C17 P2 C21 C23 -56.0(9) . . . . ?
C17 P2 C21 C24 -172.0(6) . . . . ?
C21 P2 C16 N2 -160.1(7) . . . . ?
C49 C50 C51 C52 -179.3(10) . . . . ?
C49 C50 C55 C54 177.9(9) . . . . ?
C50 C49 B1 N1 57.2(13) . . . . ?
C50 C49 B1 N2 -114.5(10) . . . . ?
C50 C51 C52 C53 1.4(17) . . . . ?
C51 C50 C55 C54 -2.4(15) . . . . ?
C51 C52 C53 C54 -2.6(18) . . . . ?
C52 C53 C54 C55 1.2(16) . . . . ?
C53 C54 C55 C50 1.3(15) . . . . ?
C55 C50 C51 C52 1.0(15) . . . . ?
B1 N1 C6 C1 -2.0(10) . . . . ?
B1 N1 C6 C5 172.2(9) . . . . ?
B1 N1 C7 P1 117.0(9) . . . . ?
B1 N2 C1 C2 -170.9(9) . . . . ?
B1 N2 C1 C6 3.5(10) . . . . ?
B1 N2 C16 P2 -112.5(9) . . . . ?
B1 C49 C50 C51 50.9(12) . . . . ?
B1 C49 C50 C55 -129.4(10) . . . . ?
Pd2 P3 C31 N3 41.0(8) . . . . ?
Pd2 P3 C32 C33 -71.5(8) . . . . ?
Pd2 P3 C32 C34 164.4(7) . . . . ?
Pd2 P3 C32 C35 45.5(8) . . . . ?
Pd2 P3 C36 C37 44.9(7) . . . . ?
Pd2 P3 C36 C38 170.6(6) . . . . ?
Pd2 P3 C36 C39 -70.5(6) . . . . ?
Pd2 P4 C40 N4 -36.0(8) 3_767 . . . ?
Pd2 P4 C41 C42 75.5(6) 3_767 . . . ?
Pd2 P4 C41 C43 -164.8(6) 3_767 . . . ?
Pd2 P4 C41 C44 -40.6(7) 3_767 . . . ?
Pd2 P4 C45 C46 -167.5(7) 3_767 . . . ?
Pd2 P4 C45 C47 68.6(8) 3_767 . . . ?
Pd2 P4 C45 C48 -47.2(7) 3_767 . . . ?
N4 C25 C26 C27 173.0(9) . . . . ?
N4 C25 C30 N3 -0.4(10) . . . . ?
N4 C25 C30 C29 -176.2(8) . . . . ?
C25 N4 C40 P4 71.3(10) . . . . ?
C25 N4 B2 N3 -6.5(9) . . . . ?
C25 N4 B2 C56 169.2(9) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C26 C25 C30 N3 173.9(8) . . . . ?
C26 C25 C30 C29 -1.8(13) . . . . ?
C26 C27 C28 C29 1.4(14) . . . . ?
C27 C28 C29 C30 -2.9(14) . . . . ?
C28 C29 C30 N3 -171.5(9) . . . . ?
C28 C29 C30 C25 3.1(13) . . . . ?
C30 N3 C31 P3 -75.8(10) . . . . ?
C30 N3 B2 N4 6.4(10) . . . . ?
C30 N3 B2 C56 -169.4(9) . . . . ?
C30 C25 C26 C27 0.2(13) . . . . ?
C31 P3 C32 C33 160.7(7) . . . . ?
C31 P3 C32 C34 36.7(9) . . . . ?
C31 P3 C32 C35 -82.2(8) . . . . ?
C31 P3 C36 C37 175.5(6) . . . . ?
C31 P3 C36 C38 -58.7(7) . . . . ?
C31 P3 C36 C39 60.1(6) . . . . ?
C31 N3 C30 C25 -175.0(7) . . . . ?
C31 N3 C30 C29 0.1(14) . . . . ?
C31 N3 B2 N4 176.8(7) . . . . ?
C31 N3 B2 C56 1.1(15) . . . . ?
C32 P3 C31 N3 162.9(7) . . . . ?
C32 P3 C36 C37 -80.2(7) . . . . ?
C32 P3 C36 C38 45.6(8) . . . . ?
C32 P3 C36 C39 164.5(6) . . . . ?
C36 P3 C31 N3 -83.7(8) . . . . ?
C36 P3 C32 C33 52.6(8) . . . . ?
C36 P3 C32 C34 -71.5(9) . . . . ?
C36 P3 C32 C35 169.6(7) . . . . ?
C40 P4 C41 C42 -56.2(7) . . . . ?
C40 P4 C41 C43 63.5(8) . . . . ?
C40 P4 C41 C44 -172.3(6) . . . . ?
C40 P4 C45 C46 -39.4(8) . . . . ?
C40 P4 C45 C47 -163.2(7) . . . . ?
C40 P4 C45 C48 80.9(7) . . . . ?
C40 N4 C25 C26 2.3(14) . . . . ?
C40 N4 C25 C30 175.9(7) . . . . ?
C40 N4 B2 N3 -176.9(8) . . . . ?
C40 N4 B2 C56 -1.2(15) . . . . ?
C41 P4 C40 N4 89.2(8) . . . . ?
C41 P4 C45 C46 68.3(8) . . . . ?
C41 P4 C45 C47 -55.5(8) . . . . ?
C41 P4 C45 C48 -171.4(6) . . . . ?
C45 P4 C40 N4 -157.7(7) . . . . ?
C45 P4 C41 C42 -159.4(6) . . . . ?
C45 P4 C41 C43 -39.7(8) . . . . ?
C45 P4 C41 C44 84.5(7) . . . . ?
C56 C57 C58 C59 -174.3(9) . . . . ?
C56 C57 C62 C61 174.6(10) . . . . ?
C57 C56 B2 N3 135.8(10) . . . . ?
C57 C56 B2 N4 -39.0(14) . . . . ?
C57 C58 C59 C60 -2.7(15) . . . . ?
C58 C57 C62 C61 -3.3(15) . . . . ?
C58 C59 C60 C61 1.8(18) . . . . ?
C59 C60 C61 C62 -1.7(19) . . . . ?
C60 C61 C62 C57 2.4(16) . . . . ?
C62 C57 C58 C59 3.4(14) . . . . ?
B2 N3 C30 C25 -3.8(10) . . . . ?
B2 N3 C30 C29 171.3(9) . . . . ?
B2 N3 C31 P3 114.7(9) . . . . ?
B2 N4 C25 C26 -169.2(9) . . . . ?
B2 N4 C25 C30 4.4(9) . . . . ?
B2 N4 C40 P4 -119.4(9) . . . . ?
B2 C56 C57 C58 126.0(10) . . . . ?
B2 C56 C57 C62 -51.8(12) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C63 C68 C67 1(2) . . . . ?
C64 C65 C66 C67 -0.9(19) . . . . ?
C65 C66 C67 C68 1.7(18) . . . . ?
C66 C67 C68 C63 -2(2) . . . . ?
C68 C63 C64 C65 0(2) . . . . ?
C69 C70 C71 C72 -0.7(19) . . . . ?
C70 C69 C74 C73 0.6(17) . . . . ?
C70 C71 C72 C73 -0.1(18) . . . . ?
C71 C72 C73 C74 1.1(17) . . . . ?
C72 C73 C74 C69 -1.3(17) . . . . ?
C74 C69 C70 C71 0.4(18) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80216
2 0.19784
