#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:31:17 +0300 (Mon, 04 May 2020) $
#$Revision: 251442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134713.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_4134713
loop_
_publ_author_name
'Yang, He'
'Sun, Jiawei'
'Gu, Wei'
'Tang, Wenjun'
_publ_section_title
;
 Enantioselective Cross-Coupling for Axially Chiral
 Tetra-ortho-Substituted Biaryls and Asymmetric Synthesis of Gossypol.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8036
_journal_page_last               8043
_journal_paper_doi               10.1021/jacs.0c02686
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C82 H106 Cl O14 P2 Pd2 [+ solvent]'
_chemical_formula_sum            'C82 H106 Cl O14 P2 Pd2'
_chemical_formula_weight         1625.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.794(2)
_cell_length_b                   19.1363(13)
_cell_length_c                   16.7518(11)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      2.82
_cell_volume                     8788.1(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36547
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.444
_diffrn_reflns_theta_min         2.816
_exptl_absorpt_coefficient_mu    4.374
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.1665
_exptl_transmission_factor_min   0.0574
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.123(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²+10.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                10672
_reflns_number_total             14467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02686_si_005.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 4134712--4134715.cif.'
_cod_original_cell_volume        8788.2(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4134713
_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_min   0.475
_shelx_estimated_absorpt_t_max   0.560
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Pd1 Pd 0.68881(2) 0.51576(5) 0.58447(3) 0.0777(2) Uani 1 1 d . . . . .
C1 C 0.7651(5) 0.6680(6) 0.4943(7) 0.090(3) Uani 1 1 d . . . . .
O1 O 0.8321(3) 0.5089(6) 0.5847(5) 0.107(2) Uani 1 1 d . . . . .
Cl1 Cl 0.64661(8) 0.5156(3) 0.67969(13) 0.0932(6) Uani 1 1 d . . . . .
P1 P 0.73485(10) 0.5188(2) 0.50624(13) 0.0826(6) Uani 1 1 d . . . . .
C7 C 0.7891(5) 0.4691(6) 0.5784(7) 0.092(3) Uani 1 1 d . . . . .
H7 H 0.7897 0.4233 0.5527 0.110 Uiso 1 1 calc R U . . .
O7 O 0.5689(5) 0.6629(7) 0.4040(10) 0.167(5) Uani 1 1 d . . . . .
O6 O 0.7136(4) 0.2743(4) 0.8833(5) 0.104(2) Uani 1 1 d . . . . .
C6 C 0.7742(5) 0.5963(6) 0.5170(7) 0.090(3) Uani 1 1 d . . . . .
O5 O 0.7167(3) 0.3781(4) 1.1457(5) 0.095(2) Uani 1 1 d . . . . .
C5 C 0.8225(6) 0.5752(7) 0.5633(9) 0.101(4) Uani 1 1 d . . . . .
O4 O 0.8327(2) 0.5203(6) 1.0330(4) 0.0913(17) Uani 1 1 d . . . . .
C4 C 0.8618(6) 0.6210(8) 0.5875(10) 0.122(4) Uani 1 1 d . . . . .
H4A H 0.8789 0.6181 0.6500 0.147 Uiso 1 1 calc R U . . .
H4B H 0.8840 0.6043 0.5621 0.147 Uiso 1 1 calc R U . . .
O3 O 0.7138(4) 0.7583(4) 0.5678(5) 0.111(3) Uani 1 1 d . . . . .
C3 C 0.8524(7) 0.6909(10) 0.5657(10) 0.125(5) Uani 1 1 d . . . . .
H3 H 0.8780 0.7228 0.5810 0.150 Uiso 1 1 calc R U . . .
O8 O 0.6455(3) 0.6604(4) 0.8265(5) 0.0900(19) Uani 1 1 d . . . . .
C8 C 0.7640(5) 0.6417(6) 0.8542(7) 0.097(3) Uani 1 1 d . . . . .
H8A H 0.7327 0.6411 0.8580 0.145 Uiso 1 1 calc R U . . .
H8B H 0.7597 0.6483 0.7948 0.145 Uiso 1 1 calc R U . . .
H8C H 0.7831 0.6794 0.8887 0.145 Uiso 1 1 calc R U . . .
O9 O 0.6430(3) 0.3746(4) 0.5279(5) 0.100(2) Uani 1 1 d . . . . .
C9 C 0.8386(5) 0.4552(7) 0.7373(8) 0.104(4) Uani 1 1 d . . . . .
H9A H 0.8374 0.4468 0.7929 0.156 Uiso 1 1 calc R U . . .
H9B H 0.8551 0.4985 0.7388 0.156 Uiso 1 1 calc R U . . .
H9C H 0.8559 0.4177 0.7237 0.156 Uiso 1 1 calc R U . . .
O10 O 0.5594(4) 0.3303(5) 0.4132(7) 0.134(4) Uani 1 1 d . . . . .
C10 C 0.7611(5) 0.3903(6) 0.6683(8) 0.097(3) Uani 1 1 d . . . . .
H10A H 0.7572 0.3851 0.7222 0.146 Uiso 1 1 calc R U . . .
H10B H 0.7800 0.3521 0.6610 0.146 Uiso 1 1 calc R U . . .
H10C H 0.7297 0.3907 0.6212 0.146 Uiso 1 1 calc R U . . .
C11 C 0.7180(5) 0.4781(6) 0.3959(7) 0.098(4) Uani 1 1 d . . . . .
O11 O 0.5619(3) 0.7046(4) 0.8275(6) 0.104(2) Uani 1 1 d . . . . .
O12 O 0.7608(2) 0.5162(5) 0.6848(3) 0.0789(13) Uani 1 1 d . . . . .
C12 C 0.7594(6) 0.4882(6) 0.3656(8) 0.110(4) Uani 1 1 d . . . . .
H12A H 0.7686 0.5366 0.3707 0.165 Uiso 1 1 calc R U . . .
H12B H 0.7489 0.4739 0.3061 0.165 Uiso 1 1 calc R U . . .
H12C H 0.7869 0.4606 0.4008 0.165 Uiso 1 1 calc R U . . .
O13 O 0.76238(19) 0.5163(5) 0.8341(3) 0.0747(13) Uani 1 1 d . . . . .
C13 C 0.6730(5) 0.5121(10) 0.3344(6) 0.109(3) Uani 1 1 d . . . . .
H13A H 0.6466 0.5033 0.3523 0.163 Uiso 1 1 calc R U . . .
H13B H 0.6650 0.4933 0.2773 0.163 Uiso 1 1 calc R U . . .
H13C H 0.6782 0.5615 0.3337 0.163 Uiso 1 1 calc R U . . .
C14 C 0.7078(5) 0.4010(6) 0.4027(8) 0.106(4) Uani 1 1 d . . . . .
H14A H 0.7371 0.3783 0.4408 0.159 Uiso 1 1 calc R U . . .
H14B H 0.6970 0.3800 0.3462 0.159 Uiso 1 1 calc R U . . .
H14C H 0.6830 0.3960 0.4253 0.159 Uiso 1 1 calc R U . . .
O14 O 0.5670(4) 0.3732(6) 0.8298(8) 0.123(3) Uani 1 1 d . . . . .
C15 C 0.8200(5) 0.4528(6) 1.0405(7) 0.090(3) Uani 1 1 d . . . . .
C72 C 0.6286(6) 0.2006(8) 0.8519(10) 0.123(5) Uani 1 1 d . . . . .
C016 C 0.7187(4) 0.5534(5) 1.0617(6) 0.082(3) Uani 1 1 d . . . . .
C16 C 0.8590(5) 0.4056(7) 1.0745(9) 0.104(4) Uani 1 1 d . . . . .
H16 H 0.8910 0.4206 1.0900 0.125 Uiso 1 1 calc R U . . .
C17 C 0.8490(6) 0.3374(8) 1.0842(9) 0.110(4) Uani 1 1 d . . . . .
H17 H 0.8742 0.3050 1.1057 0.132 Uiso 1 1 calc R U . . .
C18 C 0.8012(6) 0.3166(6) 1.0619(8) 0.100(3) Uani 1 1 d . . . . .
H18 H 0.7946 0.2699 1.0682 0.120 Uiso 1 1 calc R U . . .
C19 C 0.7620(4) 0.3647(5) 1.0297(6) 0.078(3) Uani 1 1 d . . . . .
C01C C 0.7600(5) 0.5419(6) 1.1507(6) 0.091(3) Uani 1 1 d . . . . .
H01A H 0.7518 0.5641 1.1946 0.136 Uiso 1 1 calc R U . . .
H01B H 0.7896 0.5616 1.1508 0.136 Uiso 1 1 calc R U . . .
H01C H 0.7643 0.4927 1.1623 0.136 Uiso 1 1 calc R U . . .
C01N C 0.6722(4) 0.5210(9) 1.0605(7) 0.097(3) Uani 1 1 d . . . . .
H01D H 0.6682 0.5330 1.1130 0.146 Uiso 1 1 calc R U . . .
H01E H 0.6740 0.4711 1.0565 0.146 Uiso 1 1 calc R U . . .
H01F H 0.6450 0.5383 1.0115 0.146 Uiso 1 1 calc R U . . .
C22 C 0.7898(4) 0.5731(5) 0.8871(6) 0.076(2) Uani 1 1 d . . . . .
C21 C 0.7914(4) 0.5603(5) 0.9802(6) 0.079(3) Uani 1 1 d . . . . .
H21 H 0.7929 0.6057 1.0081 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7721(4) 0.4341(5) 1.0185(6) 0.075(2) Uani 1 1 d . . . . .
C23 C 0.7875(4) 0.4590(5) 0.6691(7) 0.084(3) Uani 1 1 d . . . . .
C24 C 0.8422(5) 0.5735(7) 0.8915(8) 0.102(3) Uani 1 1 d . . . . .
H24A H 0.8607 0.6091 0.9310 0.153 Uiso 1 1 calc R U . . .
H24B H 0.8418 0.5827 0.8348 0.153 Uiso 1 1 calc R U . . .
H24C H 0.8570 0.5288 0.9113 0.153 Uiso 1 1 calc R U . . .
C025 C 0.7114(5) 0.6319(5) 1.0430(7) 0.097(3) Uani 1 1 d . . . . .
H02A H 0.6990 0.6530 1.0822 0.145 Uiso 1 1 calc R U . . .
H02B H 0.6887 0.6389 0.9843 0.145 Uiso 1 1 calc R U . . .
H02C H 0.7421 0.6530 1.0508 0.145 Uiso 1 1 calc R U . . .
C25 C 0.7119(4) 0.3338(6) 1.0091(7) 0.086(3) Uani 1 1 d . . . . .
C26 C 0.6913(5) 0.3407(6) 1.0706(7) 0.086(3) Uani 1 1 d . . . . .
C27 C 0.6463(5) 0.3091(7) 1.0580(8) 0.096(3) Uani 1 1 d . . . . .
C28 C 0.6264(5) 0.2660(7) 0.9857(9) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.5969 0.2441 0.9764 0.124 Uiso 1 1 calc R U . . .
C29 C 0.6475(5) 0.2533(6) 0.9266(8) 0.097(3) Uani 1 1 d . . . . .
Pd2 Pd 0.68984(2) 0.51772(4) 0.83340(3) 0.07117(18) Uani 1 1 d . . . . .
C2 C 0.8054(6) 0.7128(7) 0.5216(9) 0.104(3) Uani 1 1 d . . . . .
H2 H 0.8000 0.7602 0.5090 0.125 Uiso 1 1 calc R U . . .
O2 O 0.7241(4) 0.6545(4) 0.3136(5) 0.104(2) Uani 1 1 d . . . . .
P2 P 0.73550(8) 0.5135(2) 0.97604(12) 0.0720(5) Uani 1 1 d . . . . .
C30 C 0.6908(5) 0.2894(5) 0.9391(7) 0.087(3) Uani 1 1 d . . . . .
C31 C 0.7247(6) 0.3296(7) 0.8400(8) 0.110(4) Uani 1 1 d . . . . .
H31A H 0.7150 0.3728 0.8575 0.166 Uiso 1 1 calc R U . . .
H31B H 0.7076 0.3236 0.7785 0.166 Uiso 1 1 calc R U . . .
H31C H 0.7592 0.3303 0.8541 0.166 Uiso 1 1 calc R U . . .
C32 C 0.7473(6) 0.3357(7) 1.2131(8) 0.114(4) Uani 1 1 d . . . . .
H32A H 0.7539 0.3582 1.2677 0.170 Uiso 1 1 calc R U . . .
H32B H 0.7775 0.3283 1.2061 0.170 Uiso 1 1 calc R U . . .
H32C H 0.7317 0.2916 1.2116 0.170 Uiso 1 1 calc R U . . .
C33 C 0.7156(5) 0.6990(5) 0.4415(7) 0.089(3) Uani 1 1 d . . . . .
C34 C 0.6929(5) 0.7436(6) 0.4793(7) 0.094(3) Uani 1 1 d . . . . .
C35 C 0.6510(5) 0.7789(6) 0.4297(8) 0.098(3) Uani 1 1 d . . . . .
C36 C 0.6335(5) 0.7697(7) 0.3398(9) 0.103(3) Uani 1 1 d . . . . .
H36 H 0.6053 0.7934 0.3054 0.124 Uiso 1 1 calc R U . . .
C37 C 0.6556(5) 0.7275(7) 0.2992(8) 0.099(3) Uani 1 1 d . . . . .
C38 C 0.6980(5) 0.6940(6) 0.3516(8) 0.091(3) Uani 1 1 d . . . . .
C39 C 0.7607(6) 0.6928(7) 0.2995(9) 0.118(4) Uani 1 1 d . . . . .
H39A H 0.7860 0.7050 0.3544 0.177 Uiso 1 1 calc R U . . .
H39B H 0.7469 0.7346 0.2678 0.177 Uiso 1 1 calc R U . . .
H39C H 0.7743 0.6649 0.2669 0.177 Uiso 1 1 calc R U . . .
C40 C 0.7257(6) 0.7022(7) 0.6275(8) 0.116(4) Uani 1 1 d . . . . .
H40A H 0.7220 0.7169 0.6794 0.174 Uiso 1 1 calc R U . . .
H40B H 0.7588 0.6881 0.6414 0.174 Uiso 1 1 calc R U . . .
H40C H 0.7042 0.6636 0.6022 0.174 Uiso 1 1 calc R U . . .
C41 C 0.6369(6) 0.7174(9) 0.2040(8) 0.119(4) Uani 1 1 d . . . . .
H41 H 0.6655 0.7055 0.1915 0.142 Uiso 1 1 calc R U . . .
C42 C 0.6129(12) 0.7768(12) 0.1456(12) 0.203(13) Uani 1 1 d . . . . .
H42A H 0.6372 0.8087 0.1415 0.244 Uiso 1 1 calc R U . . .
H42B H 0.5920 0.8023 0.1676 0.244 Uiso 1 1 calc R U . . .
C43 C 0.5823(8) 0.7450(13) 0.0552(11) 0.162(7) Uani 1 1 d . . . . .
H43A H 0.5514 0.7693 0.0285 0.194 Uiso 1 1 calc R U . . .
H43B H 0.5998 0.7484 0.0173 0.194 Uiso 1 1 calc R U . . .
C44 C 0.5743(8) 0.6721(13) 0.0707(14) 0.151(7) Uani 1 1 d . . . . .
H44A H 0.5864 0.6417 0.0374 0.181 Uiso 1 1 calc R U . . .
H44B H 0.5397 0.6631 0.0538 0.181 Uiso 1 1 calc R U . . .
C45 C 0.6019(6) 0.6591(8) 0.1678(10) 0.125(5) Uani 1 1 d . . . . .
H45A H 0.5792 0.6571 0.1964 0.150 Uiso 1 1 calc R U . . .
H45B H 0.6192 0.6149 0.1771 0.150 Uiso 1 1 calc R U . . .
C46 C 0.6233(4) 0.4953(5) 0.4895(7) 0.087(3) Uani 1 1 d . . . . .
C47 C 0.6104(6) 0.4239(7) 0.4803(8) 0.100(4) Uani 1 1 d . . . . .
C48 C 0.5659(6) 0.4018(8) 0.4192(9) 0.113(4) Uani 1 1 d . . . . .
C49 C 0.5316(6) 0.4504(9) 0.3717(11) 0.139(6) Uani 1 1 d . . . . .
H49 H 0.5008 0.4362 0.3336 0.167 Uiso 1 1 calc R U . . .
C50 C 0.5437(5) 0.5203(11) 0.3817(8) 0.127(4) Uani 1 1 d . . . . .
H50 H 0.5211 0.5528 0.3477 0.152 Uiso 1 1 calc R U . . .
C51 C 0.5874(5) 0.5432(7) 0.4393(9) 0.108(4) Uani 1 1 d . . . . .
C52 C 0.6298(6) 0.3381(8) 0.5898(9) 0.120(4) Uani 1 1 d . . . . .
H52A H 0.6577 0.3135 0.6295 0.181 Uiso 1 1 calc R U . . .
H52B H 0.6043 0.3054 0.5602 0.181 Uiso 1 1 calc R U . . .
H52C H 0.6186 0.3709 0.6212 0.181 Uiso 1 1 calc R U . . .
C53 C 0.5126(6) 0.3049(10) 0.3609(14) 0.157(7) Uani 1 1 d . . . . .
H53A H 0.5135 0.2548 0.3585 0.236 Uiso 1 1 calc R U . . .
H53B H 0.5028 0.3236 0.3034 0.236 Uiso 1 1 calc R U . . .
H53C H 0.4897 0.3189 0.3853 0.236 Uiso 1 1 calc R U . . .
C54 C 0.6283(6) 0.8309(9) 0.4724(11) 0.124(4) Uani 1 1 d . . . . .
H54 H 0.6526 0.8674 0.4992 0.148 Uiso 1 1 calc R U . . .
C55 C 0.6139(8) 0.8011(11) 0.5430(13) 0.159(7) Uani 1 1 d . . . . .
H55A H 0.6419 0.7986 0.5979 0.190 Uiso 1 1 calc R U . . .
H55B H 0.6000 0.7548 0.5276 0.190 Uiso 1 1 calc R U . . .
C56 C 0.5763(12) 0.8528(17) 0.548(2) 0.244(15) Uani 1 1 d . . . . .
H56A H 0.5473 0.8281 0.5451 0.293 Uiso 1 1 calc R U . . .
H56B H 0.5894 0.8784 0.6021 0.293 Uiso 1 1 calc R U . . .
C57 C 0.5639(9) 0.9012(14) 0.4747(19) 0.203(11) Uani 1 1 d . . . . .
H57A H 0.5795 0.9461 0.4937 0.243 Uiso 1 1 calc R U . . .
H57B H 0.5289 0.9081 0.4473 0.243 Uiso 1 1 calc R U . . .
C58 C 0.5827(8) 0.8664(11) 0.4127(14) 0.162(7) Uani 1 1 d . . . . .
H58A H 0.5594 0.8329 0.3759 0.194 Uiso 1 1 calc R U . . .
H58B H 0.5899 0.9007 0.3766 0.194 Uiso 1 1 calc R U . . .
C59 C 0.6243(4) 0.5400(6) 0.8384(6) 0.086(3) Uani 1 1 d . . . . .
C60 C 0.5886(4) 0.4925(5) 0.8402(6) 0.083(3) Uani 1 1 d . . . . .
C61 C 0.5460(3) 0.5161(9) 0.8409(6) 0.085(2) Uani 1 1 d . . . . .
H61 H 0.5234 0.4840 0.8442 0.102 Uiso 1 1 calc R U . . .
C62 C 0.5352(4) 0.5860(7) 0.8368(8) 0.096(3) Uani 1 1 d . . . . .
H62 H 0.5056 0.6005 0.8376 0.115 Uiso 1 1 calc R U . . .
C63 C 0.5679(5) 0.6349(7) 0.8315(8) 0.088(3) Uani 1 1 d . . . . .
C64 C 0.6134(5) 0.6107(7) 0.8309(7) 0.090(3) Uani 1 1 d . . . . .
C65 C 0.6315(5) 0.6944(6) 0.7437(8) 0.105(4) Uani 1 1 d . . . . .
H65A H 0.5978 0.7078 0.7232 0.158 Uiso 1 1 calc R U . . .
H65B H 0.6360 0.6628 0.7029 0.158 Uiso 1 1 calc R U . . .
H65C H 0.6513 0.7352 0.7496 0.158 Uiso 1 1 calc R U . . .
C68 C 0.5134(6) 0.7299(8) 0.8035(14) 0.150(6) Uani 1 1 d . . . . .
H68A H 0.5044 0.7275 0.8526 0.225 Uiso 1 1 calc R U . . .
H68B H 0.4914 0.7018 0.7572 0.225 Uiso 1 1 calc R U . . .
H68C H 0.5116 0.7775 0.7845 0.225 Uiso 1 1 calc R U . . .
C67 C 0.5990(7) 0.6174(8) 0.4454(12) 0.130(6) Uani 1 1 d . . . . .
H67 H 0.6302 0.6315 0.4818 0.156 Uiso 1 1 calc R U . . .
C66 C 0.5983(6) 0.4162(7) 0.8397(10) 0.099(4) Uani 1 1 d . . . . .
H66 H 0.6294 0.4013 0.8472 0.119 Uiso 1 1 calc R U . . .
C69 C 0.5657(9) 0.1277(12) 0.7571(14) 0.198(10) Uani 1 1 d . U . . .
H69A H 0.5304 0.1278 0.7289 0.238 Uiso 1 1 calc R U . . .
H69B H 0.5770 0.0797 0.7638 0.238 Uiso 1 1 calc R U . . .
C70 C 0.5878(9) 0.1688(12) 0.7026(13) 0.183(8) Uani 1 1 d . U . . .
H70A H 0.6097 0.1396 0.6869 0.220 Uiso 1 1 calc R U . . .
H70B H 0.5625 0.1867 0.6501 0.220 Uiso 1 1 calc R U . . .
C71 C 0.6156(7) 0.2285(9) 0.7616(10) 0.142(6) Uani 1 1 d . . . . .
H71A H 0.6447 0.2402 0.7517 0.170 Uiso 1 1 calc R U . . .
H71B H 0.5952 0.2698 0.7518 0.170 Uiso 1 1 calc R U . . .
C73 C 0.5823(9) 0.1636(12) 0.8458(13) 0.201(11) Uani 1 1 d . . . . .
H73A H 0.5580 0.1966 0.8478 0.241 Uiso 1 1 calc R U . . .
H73B H 0.5889 0.1297 0.8921 0.241 Uiso 1 1 calc R U . . .
C74 C 0.6236(6) 0.3222(8) 1.1225(10) 0.119(4) Uani 1 1 d . . . . .
H74 H 0.6467 0.3501 1.1698 0.143 Uiso 1 1 calc R U . . .
C75 C 0.6108(12) 0.2584(13) 1.1629(19) 0.212(14) Uani 1 1 d . . . . .
H75A H 0.5981 0.2215 1.1201 0.254 Uiso 1 1 calc R U . . .
H75B H 0.6394 0.2410 1.2104 0.254 Uiso 1 1 calc R U . . .
C76 C 0.5729(12) 0.2813(15) 1.195(3) 0.270(19) Uani 1 1 d . . . . .
H76A H 0.5476 0.2461 1.1825 0.324 Uiso 1 1 calc R U . . .
H76B H 0.5875 0.2887 1.2574 0.324 Uiso 1 1 calc R U . . .
C77 C 0.5527(9) 0.345(2) 1.151(2) 0.236(14) Uani 1 1 d . . . . .
H77A H 0.5589 0.3830 1.1932 0.283 Uiso 1 1 calc R U . . .
H77B H 0.5177 0.3407 1.1206 0.283 Uiso 1 1 calc R U . . .
C78 C 0.5771(8) 0.3626(13) 1.0853(16) 0.171(9) Uani 1 1 d . . . . .
H78A H 0.5570 0.3469 1.0272 0.206 Uiso 1 1 calc R U . . .
H78B H 0.5833 0.4123 1.0840 0.206 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C46 Pd1 O12 168.9(4) . . ?
C46 Pd1 P1 99.8(3) . . ?
O12 Pd1 P1 78.72(15) . . ?
C46 Pd1 Cl1 85.7(3) . . ?
O12 Pd1 Cl1 95.94(14) . . ?
P1 Pd1 Cl1 174.47(9) . . ?
C2 C1 C6 117.0(12) . . ?
C2 C1 C33 117.7(10) . . ?
C6 C1 C33 125.3(11) . . ?
C5 O1 C7 113.1(10) . . ?
Pd2 Cl1 Pd1 121.21(10) . . ?
C6 P1 C7 89.4(6) . . ?
C6 P1 C11 110.0(5) . . ?
C7 P1 C11 104.9(5) . . ?
C6 P1 Pd1 118.2(4) . . ?
C7 P1 Pd1 100.5(3) . . ?
C11 P1 Pd1 125.1(4) . . ?
O1 C7 C23 111.0(10) . . ?
O1 C7 P1 107.2(7) . . ?
C23 C7 P1 110.4(8) . . ?
O1 C7 H7 109.4 . . ?
C23 C7 H7 109.4 . . ?
P1 C7 H7 109.4 . . ?
C30 O6 C31 118.2(8) . . ?
C5 C6 C1 118.4(12) . . ?
C5 C6 P1 107.2(9) . . ?
C1 C6 P1 134.2(11) . . ?
C26 O5 C32 112.6(8) . . ?
O1 C5 C4 117.3(14) . . ?
O1 C5 C6 119.7(12) . . ?
C4 C5 C6 123.0(13) . . ?
C15 O4 C21 111.2(8) . . ?
C3 C4 C5 118.1(15) . . ?
C3 C4 H4A 107.8 . . ?
C5 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
C5 C4 H4B 107.8 . . ?
H4A C4 H4B 107.1 . . ?
C34 O3 C40 118.9(9) . . ?
C2 C3 C4 119.8(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C64 O8 C65 114.8(9) . . ?
C22 C8 H8A 109.5 . . ?
C22 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C22 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C47 O9 C52 115.2(11) . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C48 O10 C53 117.6(13) . . ?
C23 C10 H10A 109.5 . . ?
C23 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C23 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 109.0(12) . . ?
C13 C11 C12 110.0(9) . . ?
C14 C11 C12 111.1(10) . . ?
C13 C11 P1 108.8(8) . . ?
C14 C11 P1 108.2(7) . . ?
C12 C11 P1 109.6(9) . . ?
C63 O11 C68 116.8(11) . . ?
C23 O12 Pd1 108.0(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 O13 Pd2 108.6(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C20 121.2(10) . . ?
O4 C15 C16 115.4(12) . . ?
C20 C15 C16 123.3(11) . . ?
C71 C72 C73 103.2(15) . . ?
C71 C72 C29 117.1(13) . . ?
C73 C72 C29 113.3(15) . . ?
C01N C016 C01C 109.6(9) . . ?
C01N C016 C025 110.1(11) . . ?
C01C C016 C025 109.7(9) . . ?
C01N C016 P2 110.0(7) . . ?
C01C C016 P2 109.6(7) . . ?
C025 C016 P2 107.7(7) . . ?
C17 C16 C15 118.6(13) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.6(13) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.7(12) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 118.8(11) . . ?
C20 C19 C25 126.0(9) . . ?
C18 C19 C25 115.2(10) . . ?
C016 C01C H01A 109.5 . . ?
C016 C01C H01B 109.5 . . ?
H01A C01C H01B 109.5 . . ?
C016 C01C H01C 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C016 C01N H01D 109.5 . . ?
C016 C01N H01E 109.5 . . ?
H01D C01N H01E 109.5 . . ?
C016 C01N H01F 109.5 . . ?
H01D C01N H01F 109.5 . . ?
H01E C01N H01F 109.5 . . ?
O13 C22 C8 110.2(8) . . ?
O13 C22 C24 110.7(8) . . ?
C8 C22 C24 112.2(9) . . ?
O13 C22 C21 106.6(7) . . ?
C8 C22 C21 108.3(9) . . ?
C24 C22 C21 108.6(9) . . ?
O4 C21 C22 112.7(8) . . ?
O4 C21 P2 107.9(7) . . ?
C22 C21 P2 111.1(7) . . ?
O4 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
P2 C21 H21 108.4 . . ?
C15 C20 C19 118.0(10) . . ?
C15 C20 P2 106.5(8) . . ?
C19 C20 P2 135.5(8) . . ?
O12 C23 C9 111.5(9) . . ?
O12 C23 C10 109.8(9) . . ?
C9 C23 C10 109.1(10) . . ?
O12 C23 C7 108.5(8) . . ?
C9 C23 C7 109.8(10) . . ?
C10 C23 C7 108.1(9) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C016 C025 H02A 109.5 . . ?
C016 C025 H02B 109.5 . . ?
H02A C025 H02B 109.5 . . ?
C016 C025 H02C 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C30 C25 C26 119.9(11) . . ?
C30 C25 C19 120.8(10) . . ?
C26 C25 C19 118.3(10) . . ?
O5 C26 C25 118.6(11) . . ?
O5 C26 C27 120.3(10) . . ?
C25 C26 C27 121.1(11) . . ?
C28 C27 C26 116.1(11) . . ?
C28 C27 C74 124.5(13) . . ?
C26 C27 C74 119.5(12) . . ?
C29 C28 C27 124.6(12) . . ?
C29 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
C28 C29 C30 117.0(11) . . ?
C28 C29 C72 125.0(13) . . ?
C30 C29 C72 117.9(12) . . ?
C59 Pd2 O13 168.3(4) . . ?
C59 Pd2 P2 99.0(3) . . ?
O13 Pd2 P2 78.78(14) . . ?
C59 Pd2 Cl1 85.8(3) . . ?
O13 Pd2 Cl1 96.99(14) . . ?
P2 Pd2 Cl1 174.82(12) . . ?
C3 C2 C1 123.6(14) . . ?
C3 C2 H2 118.2 . . ?
C1 C2 H2 118.2 . . ?
C38 O2 C39 113.5(9) . . ?
C20 P2 C016 109.8(4) . . ?
C20 P2 C21 89.8(5) . . ?
C016 P2 C21 106.2(5) . . ?
C20 P2 Pd2 117.5(3) . . ?
C016 P2 Pd2 125.0(4) . . ?
C21 P2 Pd2 100.5(3) . . ?
O6 C30 C25 121.3(11) . . ?
O6 C30 C29 117.5(10) . . ?
C25 C30 C29 120.9(11) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 119.5(12) . . ?
C34 C33 C1 120.8(10) . . ?
C38 C33 C1 118.3(10) . . ?
C35 C34 C33 121.1(11) . . ?
C35 C34 O3 117.7(10) . . ?
C33 C34 O3 121.0(11) . . ?
C34 C35 C36 117.1(12) . . ?
C34 C35 C54 120.0(12) . . ?
C36 C35 C54 122.6(13) . . ?
C37 C36 C35 123.8(13) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C36 C37 C38 117.0(11) . . ?
C36 C37 C41 123.9(14) . . ?
C38 C37 C41 119.2(13) . . ?
C37 C38 C33 121.3(11) . . ?
C37 C38 O2 119.6(11) . . ?
C33 C38 O2 119.1(12) . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C45 116.4(12) . . ?
C37 C41 C42 119.3(15) . . ?
C45 C41 C42 103.0(14) . . ?
C37 C41 H41 105.7 . . ?
C45 C41 H41 105.7 . . ?
C42 C41 H41 105.7 . . ?
C41 C42 C43 106.8(17) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C42 106.1(16) . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C43 C44 C45 106.8(16) . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C41 C45 C44 108.1(15) . . ?
C41 C45 H45A 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C41 C45 H45B 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C51 C46 C47 117.0(11) . . ?
C51 C46 Pd1 128.3(8) . . ?
C47 C46 Pd1 114.3(9) . . ?
O9 C47 C48 118.5(12) . . ?
O9 C47 C46 120.2(12) . . ?
C48 C47 C46 121.1(14) . . ?
O10 C48 C49 125.1(14) . . ?
O10 C48 C47 115.0(13) . . ?
C49 C48 C47 119.8(14) . . ?
C50 C49 C48 119.0(13) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 122.3(15) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C46 120.5(13) . . ?
C50 C51 C67 120.1(15) . . ?
C46 C51 C67 119.3(13) . . ?
O9 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C58 C54 C55 103.4(15) . . ?
C58 C54 C35 115.7(15) . . ?
C55 C54 C35 115.5(13) . . ?
C58 C54 H54 107.2 . . ?
C55 C54 H54 107.2 . . ?
C35 C54 H54 107.2 . . ?
C54 C55 C56 103.6(18) . . ?
C54 C55 H55A 111.0 . . ?
C56 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C56 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?
C57 C56 C55 108.5(19) . . ?
C57 C56 H56A 110.0 . . ?
C55 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
C55 C56 H56B 110.0 . . ?
H56A C56 H56B 108.4 . . ?
C56 C57 C58 104.8(19) . . ?
C56 C57 H57A 110.8 . . ?
C58 C57 H57A 110.8 . . ?
C56 C57 H57B 110.8 . . ?
C58 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C54 C58 C57 103.0(18) . . ?
C54 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C54 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C64 C59 C60 118.6(11) . . ?
C64 C59 Pd2 113.4(9) . . ?
C60 C59 Pd2 127.7(8) . . ?
C61 C60 C59 120.3(11) . . ?
C61 C60 C66 120.8(12) . . ?
C59 C60 C66 118.9(11) . . ?
C60 C61 C62 121.9(12) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C63 120.5(11) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
O11 C63 C62 126.4(13) . . ?
O11 C63 C64 115.3(12) . . ?
C62 C63 C64 118.3(12) . . ?
O8 C64 C59 122.5(12) . . ?
O8 C64 C63 117.2(11) . . ?
C59 C64 C63 120.3(13) . . ?
O8 C65 H65A 109.5 . . ?
O8 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O8 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O11 C68 H68A 109.5 . . ?
O11 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O11 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O7 C67 C51 122.9(17) . . ?
O7 C67 H67 118.6 . . ?
C51 C67 H67 118.6 . . ?
O14 C66 C60 122.0(13) . . ?
O14 C66 H66 119.0 . . ?
C60 C66 H66 119.0 . . ?
C73 C69 C70 107.3(15) . . ?
C73 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
C73 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.5 . . ?
C71 C70 C69 104.4(16) . . ?
C71 C70 H70A 110.9 . . ?
C69 C70 H70A 110.9 . . ?
C71 C70 H70B 110.9 . . ?
C69 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C72 C71 C70 104.3(15) . . ?
C72 C71 H71A 110.9 . . ?
C70 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C70 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
C72 C73 C69 102.2(19) . . ?
C72 C73 H73A 111.3 . . ?
C69 C73 H73A 111.3 . . ?
C72 C73 H73B 111.3 . . ?
C69 C73 H73B 111.3 . . ?
H73A C73 H73B 109.2 . . ?
C78 C74 C27 113.1(13) . . ?
C78 C74 C75 104.5(17) . . ?
C27 C74 C75 116.7(14) . . ?
C78 C74 H74 107.4 . . ?
C27 C74 H74 107.4 . . ?
C75 C74 H74 107.4 . . ?
C76 C75 C74 106.4(19) . . ?
C76 C75 H75A 110.5 . . ?
C74 C75 H75A 110.5 . . ?
C76 C75 H75B 110.5 . . ?
C74 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
C77 C76 C75 107(2) . . ?
C77 C76 H76A 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C77 C76 H76B 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
C76 C77 C78 108.6(19) . . ?
C76 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
C76 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.3 . . ?
C74 C78 C77 101.9(18) . . ?
C74 C78 H78A 111.4 . . ?
C77 C78 H78A 111.4 . . ?
C74 C78 H78B 111.4 . . ?
C77 C78 H78B 111.4 . . ?
H78A C78 H78B 109.3 . . ?
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 C46 2.016(12) . ?
Pd1 O12 2.145(6) . ?
Pd1 P1 2.238(2) . ?
Pd1 Cl1 2.387(2) . ?
C1 C2 1.401(17) . ?
C1 C6 1.420(15) . ?
C1 C33 1.512(17) . ?
O1 C5 1.318(17) . ?
O1 C7 1.459(15) . ?
Cl1 Pd2 2.386(2) . ?
P1 C6 1.856(12) . ?
P1 C7 1.857(13) . ?
P1 C11 1.883(11) . ?
C7 C23 1.550(14) . ?
C7 H7 0.9800 . ?
O7 C67 1.25(2) . ?
O6 C30 1.383(13) . ?
O6 C31 1.396(14) . ?
C6 C5 1.400(18) . ?
O5 C26 1.386(13) . ?
O5 C32 1.400(14) . ?
C5 C4 1.390(19) . ?
O4 C15 1.366(16) . ?
O4 C21 1.424(13) . ?
C4 C3 1.39(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O3 C34 1.394(13) . ?
O3 C40 1.414(14) . ?
C3 C2 1.37(2) . ?
C3 H3 0.9300 . ?
O8 C64 1.372(16) . ?
O8 C65 1.439(13) . ?
C8 C22 1.512(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O9 C47 1.366(16) . ?
O9 C52 1.427(14) . ?
C9 C23 1.506(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O10 C48 1.380(17) . ?
O10 C53 1.410(17) . ?
C10 C23 1.528(16) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.483(19) . ?
C11 C14 1.520(16) . ?
C11 C12 1.520(17) . ?
O11 C63 1.344(15) . ?
O11 C68 1.424(16) . ?
O12 C23 1.435(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O13 C22 1.439(12) . ?
O13 Pd2 2.157(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O14 C66 1.207(16) . ?
C15 C20 1.375(16) . ?
C15 C16 1.404(16) . ?
C72 C71 1.50(2) . ?
C72 C73 1.52(2) . ?
C72 C29 1.532(19) . ?
C016 C01N 1.511(16) . ?
C016 C01C 1.531(15) . ?
C016 C025 1.532(14) . ?
C016 P2 1.860(10) . ?
C16 C17 1.363(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.417(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(14) . ?
C19 C25 1.515(16) . ?
C01C H01A 0.9600 . ?
C01C H01B 0.9600 . ?
C01C H01C 0.9600 . ?
C01N H01D 0.9600 . ?
C01N H01E 0.9600 . ?
C01N H01F 0.9600 . ?
C22 C24 1.536(16) . ?
C22 C21 1.562(13) . ?
C21 P2 1.869(11) . ?
C21 H21 0.9800 . ?
C20 P2 1.843(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C25 C30 1.384(15) . ?
C25 C26 1.395(15) . ?
C26 C27 1.411(17) . ?
C27 C28 1.392(18) . ?
C27 C74 1.503(18) . ?
C28 C29 1.387(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(17) . ?
Pd2 C59 2.031(12) . ?
Pd2 P2 2.241(2) . ?
C2 H2 0.9300 . ?
O2 C38 1.403(14) . ?
O2 C39 1.410(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.386(16) . ?
C33 C38 1.390(16) . ?
C34 C35 1.375(18) . ?
C35 C36 1.398(18) . ?
C35 C54 1.53(2) . ?
C36 C37 1.378(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(18) . ?
C37 C41 1.482(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C45 1.49(2) . ?
C41 C42 1.49(3) . ?
C41 H41 0.9800 . ?
C42 C43 1.55(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.46(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C51 1.409(16) . ?
C46 C47 1.412(16) . ?
C47 C48 1.386(19) . ?
C48 C49 1.38(2) . ?
C49 C50 1.38(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.354(18) . ?
C50 H50 0.9300 . ?
C51 C67 1.455(19) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C58 1.50(2) . ?
C54 C55 1.52(2) . ?
C54 H54 0.9800 . ?
C55 C56 1.52(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.46(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.51(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.386(16) . ?
C59 C60 1.408(14) . ?
C60 C61 1.353(14) . ?
C60 C66 1.487(16) . ?
C61 C62 1.37(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(18) . ?
C62 H62 0.9300 . ?
C63 C64 1.437(19) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C67 H67 0.9300 . ?
C66 H66 0.9300 . ?
C69 C73 1.53(3) . ?
C69 C70 1.53(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.52(2) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C78 1.49(2) . ?
C74 C75 1.51(3) . ?
C74 H74 0.9800 . ?
C75 C76 1.50(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.43(4) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.58(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
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
C5 O1 C7 C23 -100.6(11) . . . . ?
C5 O1 C7 P1 20.0(11) . . . . ?
C6 P1 C7 O1 -14.4(7) . . . . ?
C11 P1 C7 O1 96.2(8) . . . . ?
Pd1 P1 C7 O1 -133.0(6) . . . . ?
C6 P1 C7 C23 106.6(8) . . . . ?
C11 P1 C7 C23 -142.8(8) . . . . ?
Pd1 P1 C7 C23 -12.0(8) . . . . ?
C2 C1 C6 C5 -1.1(15) . . . . ?
C33 C1 C6 C5 177.3(10) . . . . ?
C2 C1 C6 P1 173.7(9) . . . . ?
C33 C1 C6 P1 -7.9(17) . . . . ?
C7 P1 C6 C5 6.4(8) . . . . ?
C11 P1 C6 C5 -99.3(9) . . . . ?
Pd1 P1 C6 C5 108.0(8) . . . . ?
C7 P1 C6 C1 -168.7(11) . . . . ?
C11 P1 C6 C1 85.6(12) . . . . ?
Pd1 P1 C6 C1 -67.1(11) . . . . ?
C7 O1 C5 C4 164.2(11) . . . . ?
C7 O1 C5 C6 -16.7(15) . . . . ?
C1 C6 C5 O1 -179.5(10) . . . . ?
P1 C6 C5 O1 4.4(14) . . . . ?
C1 C6 C5 C4 -0.4(18) . . . . ?
P1 C6 C5 C4 -176.5(11) . . . . ?
O1 C5 C4 C3 -179.9(13) . . . . ?
C6 C5 C4 C3 1(2) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C6 P1 C11 C13 -88.2(10) . . . . ?
C7 P1 C11 C13 176.9(9) . . . . ?
Pd1 P1 C11 C13 62.2(9) . . . . ?
C6 P1 C11 C14 153.5(10) . . . . ?
C7 P1 C11 C14 58.6(11) . . . . ?
Pd1 P1 C11 C14 -56.1(11) . . . . ?
C6 P1 C11 C12 32.2(10) . . . . ?
C7 P1 C11 C12 -62.7(9) . . . . ?
Pd1 P1 C11 C12 -177.4(6) . . . . ?
C21 O4 C15 C20 -15.5(13) . . . . ?
C21 O4 C15 C16 166.4(9) . . . . ?
O4 C15 C16 C17 179.7(11) . . . . ?
C20 C15 C16 C17 1.6(19) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 1.6(16) . . . . ?
C17 C18 C19 C25 -179.4(11) . . . . ?
Pd2 O13 C22 C8 -56.7(9) . . . . ?
Pd2 O13 C22 C24 178.7(7) . . . . ?
Pd2 O13 C22 C21 60.7(8) . . . . ?
C15 O4 C21 C22 -103.5(9) . . . . ?
C15 O4 C21 P2 19.5(9) . . . . ?
O13 C22 C21 O4 90.7(10) . . . . ?
C8 C22 C21 O4 -150.7(9) . . . . ?
C24 C22 C21 O4 -28.7(12) . . . . ?
O13 C22 C21 P2 -30.5(10) . . . . ?
C8 C22 C21 P2 88.1(9) . . . . ?
C24 C22 C21 P2 -149.9(8) . . . . ?
O4 C15 C20 C19 -178.6(9) . . . . ?
C16 C15 C20 C19 -0.7(16) . . . . ?
O4 C15 C20 P2 2.9(12) . . . . ?
C16 C15 C20 P2 -179.1(10) . . . . ?
C18 C19 C20 C15 -0.9(14) . . . . ?
C25 C19 C20 C15 -179.8(9) . . . . ?
C18 C19 C20 P2 177.0(8) . . . . ?
C25 C19 C20 P2 -1.9(16) . . . . ?
Pd1 O12 C23 C9 -179.6(7) . . . . ?
Pd1 O12 C23 C10 -58.6(9) . . . . ?
Pd1 O12 C23 C7 59.4(9) . . . . ?
O1 C7 C23 O12 90.6(11) . . . . ?
P1 C7 C23 O12 -28.1(11) . . . . ?
O1 C7 C23 C9 -31.5(13) . . . . ?
P1 C7 C23 C9 -150.2(8) . . . . ?
O1 C7 C23 C10 -150.4(10) . . . . ?
P1 C7 C23 C10 90.9(9) . . . . ?
C20 C19 C25 C30 108.5(12) . . . . ?
C18 C19 C25 C30 -70.5(12) . . . . ?
C20 C19 C25 C26 -82.8(13) . . . . ?
C18 C19 C25 C26 98.2(11) . . . . ?
C32 O5 C26 C25 -91.4(12) . . . . ?
C32 O5 C26 C27 87.1(13) . . . . ?
C30 C25 C26 O5 171.6(9) . . . . ?
C19 C25 C26 O5 2.8(14) . . . . ?
C30 C25 C26 C27 -6.9(16) . . . . ?
C19 C25 C26 C27 -175.7(10) . . . . ?
O5 C26 C27 C28 -172.7(10) . . . . ?
C25 C26 C27 C28 5.8(16) . . . . ?
O5 C26 C27 C74 6.0(16) . . . . ?
C25 C26 C27 C74 -175.5(11) . . . . ?
C26 C27 C28 C29 -0.7(18) . . . . ?
C74 C27 C28 C29 -179.4(12) . . . . ?
C27 C28 C29 C30 -3.1(18) . . . . ?
C27 C28 C29 C72 173.8(13) . . . . ?
C71 C72 C29 C28 121.8(16) . . . . ?
C73 C72 C29 C28 2(2) . . . . ?
C71 C72 C29 C30 -61(2) . . . . ?
C73 C72 C29 C30 178.7(14) . . . . ?
C4 C3 C2 C1 -2(2) . . . . ?
C6 C1 C2 C3 2.2(19) . . . . ?
C33 C1 C2 C3 -176.4(12) . . . . ?
C15 C20 P2 C016 -99.8(8) . . . . ?
C19 C20 P2 C016 82.1(11) . . . . ?
C15 C20 P2 C21 7.4(7) . . . . ?
C19 C20 P2 C21 -170.7(11) . . . . ?
C15 C20 P2 Pd2 109.2(7) . . . . ?
C19 C20 P2 Pd2 -68.9(11) . . . . ?
C01N C016 P2 C20 -86.8(9) . . . . ?
C01C C016 P2 C20 33.8(9) . . . . ?
C025 C016 P2 C20 153.1(8) . . . . ?
C01N C016 P2 C21 177.4(8) . . . . ?
C01C C016 P2 C21 -62.0(8) . . . . ?
C025 C016 P2 C21 57.3(9) . . . . ?
C01N C016 P2 Pd2 61.6(9) . . . . ?
C01C C016 P2 Pd2 -177.8(6) . . . . ?
C025 C016 P2 Pd2 -58.5(9) . . . . ?
O4 C21 P2 C20 -15.3(7) . . . . ?
C22 C21 P2 C20 108.7(7) . . . . ?
O4 C21 P2 C016 95.3(7) . . . . ?
C22 C21 P2 C016 -140.7(7) . . . . ?
O4 C21 P2 Pd2 -133.3(6) . . . . ?
C22 C21 P2 Pd2 -9.3(7) . . . . ?
C31 O6 C30 C25 -58.7(15) . . . . ?
C31 O6 C30 C29 126.9(12) . . . . ?
C26 C25 C30 O6 -171.4(9) . . . . ?
C19 C25 C30 O6 -2.9(15) . . . . ?
C26 C25 C30 C29 2.8(16) . . . . ?
C19 C25 C30 C29 171.3(10) . . . . ?
C28 C29 C30 O6 176.5(10) . . . . ?
C72 C29 C30 O6 -0.7(16) . . . . ?
C28 C29 C30 C25 2.1(16) . . . . ?
C72 C29 C30 C25 -175.1(11) . . . . ?
C2 C1 C33 C34 -70.5(14) . . . . ?
C6 C1 C33 C34 111.1(12) . . . . ?
C2 C1 C33 C38 96.4(13) . . . . ?
C6 C1 C33 C38 -82.0(13) . . . . ?
C38 C33 C34 C35 5.1(17) . . . . ?
C1 C33 C34 C35 171.8(10) . . . . ?
C38 C33 C34 O3 -169.9(10) . . . . ?
C1 C33 C34 O3 -3.2(16) . . . . ?
C40 O3 C34 C35 129.3(13) . . . . ?
C40 O3 C34 C33 -55.6(16) . . . . ?
C33 C34 C35 C36 -2.2(17) . . . . ?
O3 C34 C35 C36 172.8(10) . . . . ?
C33 C34 C35 C54 -176.5(12) . . . . ?
O3 C34 C35 C54 -1.4(17) . . . . ?
C34 C35 C36 C37 0.4(19) . . . . ?
C54 C35 C36 C37 174.4(13) . . . . ?
C35 C36 C37 C38 -1.3(19) . . . . ?
C35 C36 C37 C41 179.6(12) . . . . ?
C36 C37 C38 C33 4.1(17) . . . . ?
C41 C37 C38 C33 -176.7(11) . . . . ?
C36 C37 C38 O2 -175.4(10) . . . . ?
C41 C37 C38 O2 3.8(17) . . . . ?
C34 C33 C38 C37 -6.1(17) . . . . ?
C1 C33 C38 C37 -173.1(10) . . . . ?
C34 C33 C38 O2 173.5(10) . . . . ?
C1 C33 C38 O2 6.4(15) . . . . ?
C39 O2 C38 C37 92.2(13) . . . . ?
C39 O2 C38 C33 -87.3(13) . . . . ?
C36 C37 C41 C45 -89.7(18) . . . . ?
C38 C37 C41 C45 91.1(17) . . . . ?
C36 C37 C41 C42 35(2) . . . . ?
C38 C37 C41 C42 -144.3(18) . . . . ?
C37 C41 C42 C43 -160.8(17) . . . . ?
C45 C41 C42 C43 -30(2) . . . . ?
C41 C42 C43 C44 21(3) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C37 C41 C45 C44 160.9(16) . . . . ?
C42 C41 C45 C44 28(2) . . . . ?
C43 C44 C45 C41 -16(2) . . . . ?
C52 O9 C47 C48 -70.0(16) . . . . ?
C52 O9 C47 C46 114.2(13) . . . . ?
C51 C46 C47 O9 -179.1(11) . . . . ?
Pd1 C46 C47 O9 -5.9(15) . . . . ?
C51 C46 C47 C48 5.3(19) . . . . ?
Pd1 C46 C47 C48 178.5(11) . . . . ?
C53 O10 C48 C49 -7(3) . . . . ?
C53 O10 C48 C47 171.5(15) . . . . ?
O9 C47 C48 O10 0(2) . . . . ?
C46 C47 C48 O10 175.8(13) . . . . ?
O9 C47 C48 C49 178.3(15) . . . . ?
C46 C47 C48 C49 -6(2) . . . . ?
O10 C48 C49 C50 -177.3(16) . . . . ?
C47 C48 C49 C50 5(3) . . . . ?
C48 C49 C50 C51 -3(3) . . . . ?
C49 C50 C51 C46 2(2) . . . . ?
C49 C50 C51 C67 178.2(17) . . . . ?
C47 C46 C51 C50 -3.5(19) . . . . ?
Pd1 C46 C51 C50 -175.6(11) . . . . ?
C47 C46 C51 C67 -179.2(13) . . . . ?
Pd1 C46 C51 C67 9(2) . . . . ?
C34 C35 C54 C58 -180.0(14) . . . . ?
C36 C35 C54 C58 6(2) . . . . ?
C34 C35 C54 C55 -59(2) . . . . ?
C36 C35 C54 C55 127.2(16) . . . . ?
C58 C54 C55 C56 -31(2) . . . . ?
C35 C54 C55 C56 -159(2) . . . . ?
C54 C55 C56 C57 9(3) . . . . ?
C55 C56 C57 C58 16(4) . . . . ?
C55 C54 C58 C57 41(2) . . . . ?
C35 C54 C58 C57 168.4(17) . . . . ?
C56 C57 C58 C54 -35(3) . . . . ?
C64 C59 C60 C61 -4.7(15) . . . . ?
Pd2 C59 C60 C61 -178.0(7) . . . . ?
C64 C59 C60 C66 174.2(9) . . . . ?
Pd2 C59 C60 C66 0.9(14) . . . . ?
C59 C60 C61 C62 2.4(15) . . . . ?
C66 C60 C61 C62 -176.5(11) . . . . ?
C60 C61 C62 C63 0.2(17) . . . . ?
C68 O11 C63 C62 -18(2) . . . . ?
C68 O11 C63 C64 162.8(13) . . . . ?
C61 C62 C63 O11 -179.7(11) . . . . ?
C61 C62 C63 C64 -0.3(18) . . . . ?
C65 O8 C64 C59 110.8(12) . . . . ?
C65 O8 C64 C63 -72.0(13) . . . . ?
C60 C59 C64 O8 -178.4(9) . . . . ?
Pd2 C59 C64 O8 -4.1(13) . . . . ?
C60 C59 C64 C63 4.6(16) . . . . ?
Pd2 C59 C64 C63 178.8(9) . . . . ?
O11 C63 C64 O8 0.1(16) . . . . ?
C62 C63 C64 O8 -179.3(10) . . . . ?
O11 C63 C64 C59 177.3(10) . . . . ?
C62 C63 C64 C59 -2.1(17) . . . . ?
C50 C51 C67 O7 5(3) . . . . ?
C46 C51 C67 O7 -178.8(17) . . . . ?
C61 C60 C66 O14 9(2) . . . . ?
C59 C60 C66 O14 -170.2(13) . . . . ?
C73 C69 C70 C71 -1(3) . . . . ?
C73 C72 C71 C70 -42(2) . . . . ?
C29 C72 C71 C70 -167.5(17) . . . . ?
C69 C70 C71 C72 27(2) . . . . ?
C71 C72 C73 C69 41(2) . . . . ?
C29 C72 C73 C69 168.1(17) . . . . ?
C70 C69 C73 C72 -24(3) . . . . ?
C28 C27 C74 C78 -68(2) . . . . ?
C26 C27 C74 C78 113.5(18) . . . . ?
C28 C27 C74 C75 53(2) . . . . ?
C26 C27 C74 C75 -125(2) . . . . ?
C78 C74 C75 C76 -33(3) . . . . ?
C27 C74 C75 C76 -159(2) . . . . ?
C74 C75 C76 C77 18(4) . . . . ?
C75 C76 C77 C78 2(4) . . . . ?
C27 C74 C78 C77 161(2) . . . . ?
C75 C74 C78 C77 33(3) . . . . ?
C76 C77 C78 C74 -22(4) . . . . ?
