# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Nesterov2
_database_code_depnum_ccdc_archive 'CCDC 2176971'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2022-06-04 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H50 I O2 P Pd, C12 H9 N'
_chemical_formula_sum            'C49 H59 I N O2 P Pd'
_chemical_formula_weight         958.24

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'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.435(2)
_cell_length_b                   15.715(4)
_cell_length_c                   29.428(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.613(6)
_cell_angle_gamma                90
_cell_volume                     4314.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.22
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.223
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127212
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         33.883
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17342
_reflns_number_gt                11838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+15.6455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17342
_refine_ls_number_parameters     619
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.83194(3) 0.62122(2) 0.60744(2) 0.01027(5) Uani 1 1 d . . . . .
I1 I 0.69831(2) 0.50879(2) 0.54973(2) 0.01418(5) Uani 1 1 d . . . . .
P1 P 0.89705(9) 0.72143(5) 0.66194(3) 0.01088(15) Uani 1 1 d . . . . .
O1 O 0.7121(3) 0.80435(16) 0.53801(8) 0.0160(5) Uani 1 1 d . . . . .
O2 O 1.1404(2) 0.65377(16) 0.57745(8) 0.0142(5) Uani 1 1 d . . . . .
C1 C 0.9816(3) 0.8080(2) 0.63427(11) 0.0118(6) Uani 1 1 d . . . . .
C2 C 1.0490(3) 0.8773(2) 0.65864(11) 0.0151(6) Uani 1 1 d . . . . .
H2 H 1.044435 0.883176 0.690515 0.018 Uiso 1 1 calc R U . . .
C3 C 1.1217(4) 0.9369(2) 0.63675(13) 0.0177(7) Uani 1 1 d . . . . .
H3 H 1.166474 0.983806 0.653480 0.021 Uiso 1 1 calc R U . . .
C4 C 1.1298(4) 0.9284(2) 0.59019(13) 0.0199(7) Uani 1 1 d . . . . .
H4 H 1.181075 0.969075 0.575152 0.024 Uiso 1 1 calc R U . . .
C5 C 1.0629(4) 0.8604(2) 0.56577(12) 0.0173(7) Uani 1 1 d . . . . .
H5 H 1.067983 0.855168 0.533899 0.021 Uiso 1 1 calc R U . . .
C6 C 0.9875(3) 0.7991(2) 0.58741(11) 0.0122(6) Uani 1 1 d . . . . .
C7 C 0.9245(4) 0.7266(2) 0.55734(11) 0.0125(6) Uani 1 1 d . . . . .
C8 C 0.7981(3) 0.7415(2) 0.52553(11) 0.0133(6) Uani 1 1 d . . . . .
C9 C 0.7690(4) 0.6960(2) 0.48471(11) 0.0169(7) Uani 1 1 d . . . . .
H9 H 0.682813 0.705394 0.464118 0.020 Uiso 1 1 calc R U . . .
C10 C 0.8688(4) 0.6363(2) 0.47466(11) 0.0161(7) Uani 1 1 d . . . . .
H10 H 0.850437 0.606265 0.446371 0.019 Uiso 1 1 calc R U . . .
C11 C 0.9942(4) 0.6190(2) 0.50444(11) 0.0154(6) Uani 1 1 d . . . . .
H11 H 1.060341 0.577780 0.496747 0.018 Uiso 1 1 calc R U . . .
C12 C 1.0208(3) 0.6634(2) 0.54581(11) 0.0125(6) Uani 1 1 d . . . . .
C13 C 0.6061(4) 0.8430(2) 0.50281(11) 0.0156(6) Uani 1 1 d . . . . .
H13 H 0.552562 0.797304 0.483755 0.019 Uiso 1 1 calc R U . . .
C14 C 0.5044(4) 0.8918(2) 0.52778(13) 0.0192(7) Uani 1 1 d . . . . .
H14A H 0.465120 0.853812 0.549178 0.029 Uiso 1 1 calc R U . . .
H14B H 0.426041 0.914706 0.505512 0.029 Uiso 1 1 calc R U . . .
H14C H 0.555765 0.938757 0.544929 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6834(4) 0.8995(2) 0.47234(13) 0.0205(7) Uani 1 1 d . . . . .
H15A H 0.740576 0.942026 0.491331 0.031 Uiso 1 1 calc R U . . .
H15B H 0.612782 0.928240 0.449668 0.031 Uiso 1 1 calc R U . . .
H15C H 0.746547 0.864481 0.456420 0.031 Uiso 1 1 calc R U . . .
C16 C 1.2649(3) 0.6099(2) 0.56448(11) 0.0147(6) Uani 1 1 d . . . . .
H16 H 1.233098 0.558773 0.545387 0.018 Uiso 1 1 calc R U . . .
C17 C 1.3534(4) 0.5825(2) 0.60923(12) 0.0194(7) Uani 1 1 d . . . . .
H17A H 1.380804 0.632687 0.628295 0.029 Uiso 1 1 calc R U . . .
H17B H 1.439901 0.553138 0.602817 0.029 Uiso 1 1 calc R U . . .
H17C H 1.296887 0.543902 0.625580 0.029 Uiso 1 1 calc R U . . .
C18 C 1.3450(4) 0.6704(2) 0.53746(13) 0.0204(7) Uani 1 1 d . . . . .
H18A H 1.281225 0.689503 0.509977 0.031 Uiso 1 1 calc R U . . .
H18B H 1.428029 0.641217 0.528293 0.031 Uiso 1 1 calc R U . . .
H18C H 1.377570 0.719700 0.556610 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7974(4) 0.5390(2) 0.65680(11) 0.0148(6) Uani 1 1 d . . . . .
C20 C 0.6779(4) 0.5465(2) 0.68011(12) 0.0178(7) Uani 1 1 d . . . . .
H20 H 0.613954 0.593029 0.673389 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6524(4) 0.4870(3) 0.71267(13) 0.0240(8) Uani 1 1 d . . . . .
H21 H 0.572708 0.493682 0.728607 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7435(4) 0.4176(3) 0.72202(13) 0.0250(8) Uani 1 1 d . . . . .
H22 H 0.725546 0.376195 0.743967 0.030 Uiso 1 1 calc R U . . .
C23 C 0.8605(4) 0.4095(3) 0.69905(12) 0.0220(8) Uani 1 1 d . . . . .
H23 H 0.922455 0.361932 0.705433 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8896(4) 0.4699(2) 0.66650(12) 0.0158(6) Uani 1 1 d . . . . .
C25 C 1.0173(4) 0.4555(3) 0.64188(14) 0.0236(8) Uani 1 1 d . . . . .
H25A H 1.103024 0.445597 0.664516 0.035 Uiso 1 1 calc R U . . .
H25B H 1.032025 0.505746 0.623436 0.035 Uiso 1 1 calc R U . . .
H25C H 0.999622 0.405747 0.621734 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7378(3) 0.7658(2) 0.68276(11) 0.0125(6) Uani 1 1 d . . . . .
H26 H 0.699492 0.720152 0.701221 0.015 Uiso 1 1 calc R U . . .
C27 C 0.6202(4) 0.7846(2) 0.64167(11) 0.0160(6) Uani 1 1 d . . . . .
H27A H 0.654409 0.829280 0.622198 0.019 Uiso 1 1 calc R U . . .
H27B H 0.601138 0.732570 0.622786 0.019 Uiso 1 1 calc R U . . .
C28 C 0.4815(4) 0.8141(3) 0.65767(12) 0.0203(7) Uani 1 1 d . . . . .
H28A H 0.441999 0.767457 0.674590 0.024 Uiso 1 1 calc R U . . .
H28B H 0.409847 0.828465 0.630613 0.024 Uiso 1 1 calc R U . . .
C29 C 0.5088(4) 0.8921(2) 0.68888(12) 0.0197(7) Uani 1 1 d . . . . .
H29A H 0.541016 0.940250 0.671268 0.024 Uiso 1 1 calc R U . . .
H29B H 0.418692 0.909067 0.699843 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6230(4) 0.8723(2) 0.72999(12) 0.0177(7) Uani 1 1 d . . . . .
H30A H 0.588175 0.826493 0.748602 0.021 Uiso 1 1 calc R U . . .
H30B H 0.640722 0.923528 0.749598 0.021 Uiso 1 1 calc R U . . .
C31 C 0.7635(4) 0.8443(2) 0.71408(12) 0.0170(7) Uani 1 1 d . . . . .
H31A H 0.835284 0.830470 0.741179 0.020 Uiso 1 1 calc R U . . .
H31B H 0.801758 0.891373 0.697181 0.020 Uiso 1 1 calc R U . . .
C32 C 1.0295(4) 0.7016(2) 0.71397(11) 0.0137(6) Uani 1 1 d . . . . .
H32 H 1.057679 0.758233 0.728020 0.016 Uiso 1 1 calc R U . . .
C33 C 1.1640(4) 0.6621(2) 0.69923(11) 0.0164(7) Uani 1 1 d . . . . .
H33A H 1.138231 0.607817 0.683001 0.020 Uiso 1 1 calc R U . . .
H33B H 1.202595 0.700958 0.677595 0.020 Uiso 1 1 calc R U . . .
C34 C 1.2795(4) 0.6455(3) 0.74069(13) 0.0218(8) Uani 1 1 d . . . . .
H34A H 1.362217 0.616360 0.730392 0.026 Uiso 1 1 calc R U . . .
H34B H 1.313589 0.700313 0.754861 0.026 Uiso 1 1 calc R U . . .
C35 C 1.2202(4) 0.5904(3) 0.77623(12) 0.0218(8) Uani 1 1 d . . . . .
H35A H 1.295397 0.581604 0.803122 0.026 Uiso 1 1 calc R U . . .
H35B H 1.192511 0.534002 0.762731 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0895(4) 0.6330(3) 0.79176(12) 0.0222(8) Uani 1 1 d . . . . .
H36A H 1.051971 0.596291 0.814582 0.027 Uiso 1 1 calc R U . . .
H36B H 1.118385 0.688029 0.806684 0.027 Uiso 1 1 calc R U . . .
C37 C 0.9723(4) 0.6479(2) 0.75080(12) 0.0188(7) Uani 1 1 d . . . . .
H37A H 0.890353 0.677523 0.761249 0.023 Uiso 1 1 calc R U . . .
H37B H 0.937716 0.592487 0.737476 0.023 Uiso 1 1 calc R U . . .
N38 N 0.6126(8) 0.3101(4) 0.6080(2) 0.0231(14) Uani 0.603(7) 1 d D U P A 1
H38 H 0.626662 0.364784 0.603961 0.028 Uiso 0.603(7) 1 calc R U P A 1
C39 C 0.4982(8) 0.2754(4) 0.6263(2) 0.0193(13) Uani 0.603(7) 1 d D U P A 1
C40 C 0.3857(14) 0.3173(7) 0.6414(5) 0.024(2) Uani 0.603(7) 1 d D U P A 1
H40 H 0.378820 0.377610 0.641084 0.029 Uiso 0.603(7) 1 calc R U P A 1
C41 C 0.2822(9) 0.2662(5) 0.6573(3) 0.0306(18) Uani 0.603(7) 1 d D U P A 1
H41 H 0.201209 0.292381 0.667025 0.037 Uiso 0.603(7) 1 calc R U P A 1
C42 C 0.2946(8) 0.1776(5) 0.6591(2) 0.0252(15) Uani 0.603(7) 1 d D U P A 1
H42 H 0.223127 0.144860 0.670586 0.030 Uiso 0.603(7) 1 calc R U P A 1
C43 C 0.4102(8) 0.1370(5) 0.6444(3) 0.0185(15) Uani 0.603(7) 1 d D U P A 1
H43 H 0.418534 0.076771 0.645900 0.022 Uiso 0.603(7) 1 calc R U P A 1
C44 C 0.5136(11) 0.1857(5) 0.6274(4) 0.0127(16) Uani 0.603(7) 1 d D U P A 1
C45 C 0.6435(13) 0.1667(6) 0.6088(5) 0.016(2) Uani 0.603(7) 1 d D U P A 1
C46 C 0.7119(11) 0.0923(7) 0.5998(4) 0.025(2) Uani 0.603(7) 1 d D U P A 1
H46 H 0.673106 0.038859 0.606794 0.030 Uiso 0.603(7) 1 calc R U P A 1
C47 C 0.8381(8) 0.0955(6) 0.5805(2) 0.0299(17) Uani 0.603(7) 1 d D U P A 1
H47 H 0.885660 0.044512 0.574261 0.036 Uiso 0.603(7) 1 calc R U P A 1
C48 C 0.8935(12) 0.1739(8) 0.5705(5) 0.030(3) Uani 0.603(7) 1 d D U P A 1
H48 H 0.980145 0.175457 0.557692 0.036 Uiso 0.603(7) 1 calc R U P A 1
C49 C 0.8269(8) 0.2503(6) 0.5783(2) 0.0304(17) Uani 0.603(7) 1 d D U P A 1
H49 H 0.866513 0.303304 0.571161 0.036 Uiso 0.603(7) 1 calc R U P A 1
C50 C 0.7001(8) 0.2462(6) 0.5972(2) 0.0207(14) Uani 0.603(7) 1 d D U P A 1
N38A N 0.6881(12) 0.2935(6) 0.5958(3) 0.026(2) Uani 0.397(7) 1 d D U P A 2
H38A H 0.723808 0.342592 0.588581 0.031 Uiso 0.397(7) 1 calc R U P A 2
C39A C 0.5659(13) 0.2838(7) 0.6162(4) 0.023(2) Uani 0.397(7) 1 d D U P A 2
C40A C 0.4745(13) 0.3448(7) 0.6289(4) 0.036(3) Uani 0.397(7) 1 d D U P A 2
H40A H 0.491366 0.403916 0.625491 0.044 Uiso 0.397(7) 1 calc R U P A 2
C41A C 0.356(2) 0.3149(13) 0.6471(10) 0.035(5) Uani 0.397(7) 1 d D U P A 2
H41A H 0.287876 0.355134 0.654447 0.042 Uiso 0.397(7) 1 calc R U P A 2
C42A C 0.3321(13) 0.2299(10) 0.6550(4) 0.038(3) Uani 0.397(7) 1 d D U P A 2
H42A H 0.252052 0.212592 0.668883 0.046 Uiso 0.397(7) 1 calc R U P A 2
C43A C 0.4279(14) 0.1697(9) 0.6423(5) 0.029(3) Uani 0.397(7) 1 d D U P A 2
H43A H 0.412405 0.110868 0.647059 0.035 Uiso 0.397(7) 1 calc R U P A 2
C44A C 0.5462(16) 0.1958(7) 0.6225(7) 0.021(3) Uani 0.397(7) 1 d D U P A 2
C45A C 0.6586(19) 0.1506(8) 0.6038(8) 0.014(3) Uani 0.397(7) 1 d D U P A 2
C46A C 0.6960(14) 0.0665(7) 0.6006(6) 0.011(2) Uani 0.397(7) 1 d D U P A 2
H46A H 0.638762 0.023299 0.611226 0.013 Uiso 0.397(7) 1 calc R U P A 2
C47A C 0.8176(10) 0.0447(7) 0.5817(3) 0.019(2) Uani 0.397(7) 1 d D U P A 2
H47A H 0.844234 -0.013145 0.579098 0.023 Uiso 0.397(7) 1 calc R U P A 2
C48A C 0.8999(11) 0.1103(8) 0.5668(4) 0.026(2) Uani 0.397(7) 1 d D U P A 2
H48A H 0.983023 0.094990 0.553998 0.031 Uiso 0.397(7) 1 calc R U P A 2
C49A C 0.8679(18) 0.1966(9) 0.5693(8) 0.024(4) Uani 0.397(7) 1 d D U P A 2
H49A H 0.925581 0.239632 0.558713 0.029 Uiso 0.397(7) 1 calc R U P A 2
C50A C 0.7452(11) 0.2151(6) 0.5885(3) 0.017(2) Uani 0.397(7) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C19 2.007(3) . ?
Pd1 P1 2.2661(9) . ?
Pd1 C7 2.463(3) . ?
Pd1 I1 2.6371(5) . ?
P1 C1 1.828(3) . ?
P1 C26 1.843(3) . ?
P1 C32 1.852(3) . ?
O1 C8 1.363(4) . ?
O1 C13 1.460(4) . ?
O2 C12 1.360(4) . ?
O2 C16 1.461(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.404(5) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(5) . ?
C7 C8 1.421(5) . ?
C7 C12 1.422(4) . ?
C8 C9 1.390(5) . ?
C9 C10 1.392(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.504(5) . ?
C13 C15 1.523(5) . ?
C13 H13 1.0000 . ?
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 C17 1.512(5) . ?
C16 C18 1.513(5) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.394(5) . ?
C19 C20 1.409(5) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.513(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.536(5) . ?
C26 C27 1.542(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.529(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.535(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.533(5) . ?
C32 C37 1.534(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.532(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.532(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N38 C50 1.368(10) . ?
N38 C39 1.388(9) . ?
N38 H38 0.8800 . ?
C39 C40 1.378(13) . ?
C39 C44 1.418(9) . ?
C40 C41 1.396(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.445(10) . ?
C45 C46 1.381(11) . ?
C45 C50 1.421(10) . ?
C46 C47 1.395(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
N38A C50A 1.374(12) . ?
N38A C39A 1.385(13) . ?
N38A H38A 0.8800 . ?
C39A C40A 1.379(13) . ?
C39A C44A 1.411(13) . ?
C40A C41A 1.391(19) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.381(18) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.397(13) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.395(14) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.451(13) . ?
C45A C46A 1.375(13) . ?
C45A C50A 1.417(12) . ?
C46A C47A 1.389(11) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.401(13) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.393(15) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.393(16) . ?
C49A H49A 0.9500 . ?

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
C19 Pd1 P1 89.49(10) . . ?
C19 Pd1 C7 167.65(13) . . ?
P1 Pd1 C7 82.73(8) . . ?
C19 Pd1 I1 85.48(10) . . ?
P1 Pd1 I1 166.97(2) . . ?
C7 Pd1 I1 104.08(8) . . ?
C1 P1 C26 107.35(15) . . ?
C1 P1 C32 101.99(16) . . ?
C26 P1 C32 105.76(14) . . ?
C1 P1 Pd1 106.96(11) . . ?
C26 P1 Pd1 110.52(11) . . ?
C32 P1 Pd1 123.11(12) . . ?
C8 O1 C13 118.8(3) . . ?
C12 O2 C16 119.4(2) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 P1 116.8(2) . . ?
C2 C1 P1 123.0(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 125.7(3) . . ?
C5 C6 C7 115.7(3) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C6 118.7(3) . . ?
C12 C7 C6 117.3(3) . . ?
C8 C7 Pd1 99.6(2) . . ?
C12 C7 Pd1 88.2(2) . . ?
C6 C7 Pd1 107.5(2) . . ?
O1 C8 C9 123.9(3) . . ?
O1 C8 C7 114.6(3) . . ?
C9 C8 C7 121.5(3) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 122.5(3) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O2 C12 C11 124.4(3) . . ?
O2 C12 C7 114.1(3) . . ?
C11 C12 C7 121.4(3) . . ?
O1 C13 C14 106.5(3) . . ?
O1 C13 C15 108.8(3) . . ?
C14 C13 C15 112.8(3) . . ?
O1 C13 H13 109.5 . . ?
C14 C13 H13 109.5 . . ?
C15 C13 H13 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C17 105.5(3) . . ?
O2 C16 C18 108.9(3) . . ?
C17 C16 C18 112.5(3) . . ?
O2 C16 H16 109.9 . . ?
C17 C16 H16 109.9 . . ?
C18 C16 H16 109.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.0(3) . . ?
C24 C19 Pd1 119.1(2) . . ?
C20 C19 Pd1 121.8(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 119.1(3) . . ?
C19 C24 C25 122.4(3) . . ?
C23 C24 C25 118.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 110.3(3) . . ?
C31 C26 P1 116.1(2) . . ?
C27 C26 P1 109.8(2) . . ?
C31 C26 H26 106.7 . . ?
C27 C26 H26 106.7 . . ?
P1 C26 H26 106.7 . . ?
C28 C27 C26 111.4(3) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C28 110.3(3) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 110.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C26 110.3(3) . . ?
C30 C31 H31A 109.6 . . ?
C26 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C26 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C37 111.7(3) . . ?
C33 C32 P1 108.6(2) . . ?
C37 C32 P1 114.3(2) . . ?
C33 C32 H32 107.3 . . ?
C37 C32 H32 107.3 . . ?
P1 C32 H32 107.3 . . ?
C34 C33 C32 111.4(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.6(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 110.5(3) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 110.6(3) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C32 110.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C50 N38 C39 109.5(6) . . ?
C50 N38 H38 125.3 . . ?
C39 N38 H38 125.3 . . ?
C40 C39 N38 128.3(8) . . ?
C40 C39 C44 123.3(8) . . ?
N38 C39 C44 108.4(6) . . ?
C39 C40 C41 116.3(9) . . ?
C39 C40 H40 121.8 . . ?
C41 C40 H40 121.8 . . ?
C40 C41 C42 121.8(8) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.0(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C39 118.7(6) . . ?
C43 C44 C45 134.6(7) . . ?
C39 C44 C45 106.7(7) . . ?
C46 C45 C50 119.6(8) . . ?
C46 C45 C44 134.0(8) . . ?
C50 C45 C44 106.3(7) . . ?
C45 C46 C47 119.9(9) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.4(9) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 122.5(9) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 117.6(9) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
N38 C50 C49 130.0(8) . . ?
N38 C50 C45 109.1(7) . . ?
C49 C50 C45 120.9(9) . . ?
C50A N38A C39A 109.8(8) . . ?
C50A N38A H38A 125.1 . . ?
C39A N38A H38A 125.1 . . ?
C40A C39A N38A 129.5(11) . . ?
C40A C39A C44A 123.0(12) . . ?
N38A C39A C44A 107.5(9) . . ?
C39A C40A C41A 116.1(14) . . ?
C39A C40A H40A 121.9 . . ?
C41A C40A H40A 121.9 . . ?
C42A C41A C40A 123.6(15) . . ?
C42A C41A H41A 118.2 . . ?
C40A C41A H41A 118.2 . . ?
C41A C42A C43A 118.7(13) . . ?
C41A C42A H42A 120.6 . . ?
C43A C42A H42A 120.6 . . ?
C44A C43A C42A 120.2(13) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C39A 118.2(11) . . ?
C43A C44A C45A 133.6(11) . . ?
C39A C44A C45A 108.1(10) . . ?
C46A C45A C50A 119.9(10) . . ?
C46A C45A C44A 135.0(10) . . ?
C50A C45A C44A 105.0(10) . . ?
C45A C46A C47A 120.1(11) . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 118.3(10) . . ?
C46A C47A H47A 120.9 . . ?
C48A C47A H47A 120.9 . . ?
C49A C48A C47A 124.3(11) . . ?
C49A C48A H48A 117.8 . . ?
C47A C48A H48A 117.8 . . ?
C48A C49A C50A 115.2(12) . . ?
C48A C49A H49A 122.4 . . ?
C50A C49A H49A 122.4 . . ?
N38A C50A C49A 128.3(10) . . ?
N38A C50A C45A 109.5(9) . . ?
C49A C50A C45A 122.2(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N38 H38 I1 0.88 2.91 3.709(6) 152.4 . yes

_refine_diff_density_max         2.385
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.170



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Nesterov7
_database_code_depnum_ccdc_archive 'CCDC 2239393'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H58 N O2 P Pd, 0.25(C6 H14)'
_chemical_formula_sum            'C50.50 H61.50 N O2 P Pd'
_chemical_formula_weight         851.87

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

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

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

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

_cell_length_a                   24.539(3)
_cell_length_b                   9.9099(13)
_cell_length_c                   35.394(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.752(2)
_cell_angle_gamma                90
_cell_volume                     8606.5(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    4065
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.63
_exptl_crystal_description       'needle fragment'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             3588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52823
_diffrn_reflns_av_unetI/netI     0.1455
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.151
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17561
_reflns_number_gt                9799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+6.1953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17561
_refine_ls_number_parameters     989
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34352(2) 0.54118(4) 0.64229(2) 0.01931(11) Uani 1 1 d D . . . .
P1 P 0.42281(5) 0.64488(13) 0.66054(4) 0.0188(3) Uani 1 1 d . . . . .
O1 O 0.29495(14) 0.8696(4) 0.65099(10) 0.0362(10) Uani 1 1 d . . . . .
O2 O 0.38009(13) 0.6455(3) 0.55245(9) 0.0221(8) Uani 1 1 d . . . . .
N1 N 0.28143(17) 0.4202(4) 0.62008(11) 0.0247(11) Uani 1 1 d . . . . .
C1 C 0.42800(19) 0.8016(5) 0.63455(13) 0.0185(12) Uani 1 1 d . . . . .
C2 C 0.4712(2) 0.8935(5) 0.63919(14) 0.0220(12) Uani 1 1 d . . . . .
H2 H 0.499396 0.874393 0.657050 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4735(2) 1.0114(5) 0.61822(15) 0.0281(13) Uani 1 1 d . . . . .
H3 H 0.503258 1.071744 0.621387 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4321(2) 1.0404(5) 0.59269(15) 0.0264(13) Uani 1 1 d . . . . .
H4 H 0.433583 1.120639 0.578060 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3886(2) 0.9534(5) 0.58832(14) 0.0256(12) Uani 1 1 d . . . . .
H5 H 0.359823 0.975629 0.571204 0.031 Uiso 1 1 calc R U . . .
C6 C 0.38635(19) 0.8332(5) 0.60873(14) 0.0179(11) Uani 1 1 d . . . . .
C7 C 0.33621(19) 0.7486(5) 0.60295(14) 0.0196(12) Uani 1 1 d . . . . .
C8 C 0.2877(2) 0.7855(5) 0.62088(15) 0.0271(13) Uani 1 1 d . . . . .
C9 C 0.2373(2) 0.7436(5) 0.60717(15) 0.0252(13) Uani 1 1 d . . . . .
H9 H 0.205001 0.766543 0.620163 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2347(2) 0.6686(5) 0.57462(15) 0.0257(13) Uani 1 1 d . . . . .
H10 H 0.200104 0.640120 0.565343 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2805(2) 0.6333(5) 0.55499(14) 0.0234(12) Uani 1 1 d . . . . .
H11 H 0.277509 0.583082 0.532190 0.028 Uiso 1 1 calc R U . . .
C12 C 0.33144(19) 0.6724(5) 0.56910(14) 0.0190(12) Uani 1 1 d . . . . .
C13 C 0.2470(2) 0.9418(7) 0.66607(18) 0.0493(19) Uani 1 1 d . . . . .
H13 H 0.219358 0.956430 0.645488 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2676(3) 1.0748(7) 0.6804(2) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.236947 1.128804 0.689365 0.099 Uiso 1 1 calc R U . . .
H14B H 0.285804 1.122951 0.659902 0.099 Uiso 1 1 calc R U . . .
H14C H 0.293578 1.059701 0.701224 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2240(3) 0.8577(7) 0.6959(2) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.217657 0.766391 0.686159 0.105 Uiso 1 1 calc R U . . .
H15B H 0.189361 0.896636 0.704060 0.105 Uiso 1 1 calc R U . . .
H15C H 0.249481 0.853846 0.717400 0.105 Uiso 1 1 calc R U . . .
C16 C 0.3805(2) 0.5942(5) 0.51402(13) 0.0233(12) Uani 1 1 d . . . . .
H16 H 0.352354 0.521938 0.511021 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3683(2) 0.7085(5) 0.48661(15) 0.0331(14) Uani 1 1 d . . . . .
H17A H 0.336098 0.758004 0.494980 0.050 Uiso 1 1 calc R U . . .
H17B H 0.361411 0.671336 0.461334 0.050 Uiso 1 1 calc R U . . .
H17C H 0.399606 0.769858 0.485813 0.050 Uiso 1 1 calc R U . . .
C18 C 0.43598(19) 0.5354(5) 0.50858(14) 0.0256(12) Uani 1 1 d . . . . .
H18A H 0.463667 0.604352 0.513855 0.038 Uiso 1 1 calc R U . . .
H18B H 0.439366 0.504102 0.482445 0.038 Uiso 1 1 calc R U . . .
H18C H 0.441260 0.459105 0.525867 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4358(2) 0.6993(5) 0.70971(14) 0.0281(13) Uani 1 1 d . . . . .
H19 H 0.469295 0.756661 0.708751 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3914(2) 0.7910(6) 0.72355(15) 0.0404(16) Uani 1 1 d . . . . .
H20A H 0.355940 0.743547 0.721860 0.049 Uiso 1 1 calc R U . . .
H20B H 0.389221 0.871989 0.707217 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4023(3) 0.8344(6) 0.76452(15) 0.0518(19) Uani 1 1 d . . . . .
H21A H 0.434969 0.892843 0.765583 0.062 Uiso 1 1 calc R U . . .
H21B H 0.370927 0.887666 0.773623 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4110(4) 0.7139(7) 0.79008(17) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.418831 0.745459 0.816122 0.089 Uiso 1 1 calc R U . . .
H22B H 0.377257 0.659145 0.790576 0.089 Uiso 1 1 calc R U . . .
C23 C 0.4568(3) 0.6289(7) 0.77698(16) 0.0549(19) Uani 1 1 d . . . . .
H23A H 0.459970 0.548940 0.793629 0.066 Uiso 1 1 calc R U . . .
H23B H 0.491075 0.680987 0.779488 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4505(2) 0.5815(5) 0.73638(14) 0.0317(14) Uani 1 1 d . . . . .
H24A H 0.421499 0.512157 0.734854 0.038 Uiso 1 1 calc R U . . .
H24B H 0.484958 0.539638 0.728157 0.038 Uiso 1 1 calc R U . . .
C25 C 0.48390(18) 0.5458(5) 0.64810(13) 0.0179(11) Uani 1 1 d . . . . .
H25 H 0.484430 0.465261 0.665107 0.022 Uiso 1 1 calc R U . . .
C26 C 0.48012(19) 0.4919(5) 0.60764(13) 0.0214(12) Uani 1 1 d . . . . .
H26A H 0.444855 0.444973 0.603818 0.026 Uiso 1 1 calc R U . . .
H26B H 0.481618 0.568147 0.589614 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5267(2) 0.3943(5) 0.59991(15) 0.0275(13) Uani 1 1 d . . . . .
H27A H 0.523973 0.362348 0.573453 0.033 Uiso 1 1 calc R U . . .
H27B H 0.523533 0.314929 0.616705 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5823(2) 0.4613(5) 0.60644(14) 0.0284(13) Uani 1 1 d . . . . .
H28A H 0.611388 0.393053 0.603558 0.034 Uiso 1 1 calc R U . . .
H28B H 0.587721 0.532087 0.587122 0.034 Uiso 1 1 calc R U . . .
C29 C 0.58657(19) 0.5239(5) 0.64553(14) 0.0250(12) Uani 1 1 d . . . . .
H29A H 0.587737 0.451164 0.664701 0.030 Uiso 1 1 calc R U . . .
H29B H 0.621041 0.575397 0.647628 0.030 Uiso 1 1 calc R U . . .
C30 C 0.53912(19) 0.6173(5) 0.65373(14) 0.0230(12) Uani 1 1 d . . . . .
H30A H 0.540792 0.696580 0.636778 0.028 Uiso 1 1 calc R U . . .
H30B H 0.542240 0.650013 0.680100 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3574(3) 0.3936(6) 0.67988(18) 0.0192(18) Uiso 0.750(7) 1 d D . P A 1
C32 C 0.3342(3) 0.3967(7) 0.7155(2) 0.0255(19) Uiso 0.750(7) 1 d D . P A 1
C33 C 0.3482(3) 0.2917(8) 0.7411(2) 0.035(2) Uiso 0.750(7) 1 d D . P A 1
H33 H 0.332822 0.290831 0.765567 0.042 Uiso 0.750(7) 1 calc R U P A 1
C34 C 0.3838(4) 0.1909(9) 0.7308(3) 0.040(2) Uiso 0.750(7) 1 d D . P A 1
H34 H 0.394840 0.125455 0.749001 0.048 Uiso 0.750(7) 1 calc R U P A 1
C35 C 0.4033(3) 0.1838(8) 0.6952(2) 0.040(2) Uiso 0.750(7) 1 d D . P A 1
H35 H 0.425448 0.110086 0.687810 0.048 Uiso 0.750(7) 1 calc R U P A 1
C36 C 0.3904(3) 0.2853(8) 0.6700(2) 0.032(2) Uiso 0.750(7) 1 d D . P A 1
H36 H 0.404527 0.281208 0.645130 0.039 Uiso 0.750(7) 1 calc R U P A 1
C37 C 0.2966(3) 0.5048(7) 0.7282(2) 0.030(2) Uiso 0.750(7) 1 d D . P A 1
H37A H 0.297712 0.580511 0.710453 0.045 Uiso 0.750(7) 1 calc R U P A 1
H37B H 0.307984 0.535986 0.753421 0.045 Uiso 0.750(7) 1 calc R U P A 1
H37C H 0.259435 0.469145 0.729287 0.045 Uiso 0.750(7) 1 calc R U P A 1
C31A C 0.3479(9) 0.4238(17) 0.6898(4) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
C32A C 0.3755(8) 0.2989(17) 0.6934(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
C33A C 0.3754(10) 0.228(2) 0.7289(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
H33A H 0.392154 0.142335 0.731228 0.028 Uiso 0.250(7) 1 calc R U P A 2
C34A C 0.3509(8) 0.2869(19) 0.7591(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
H34A H 0.355828 0.247810 0.783446 0.028 Uiso 0.250(7) 1 calc R U P A 2
C35A C 0.3201(8) 0.3982(17) 0.7555(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
H35A H 0.299800 0.431024 0.776204 0.028 Uiso 0.250(7) 1 calc R U P A 2
C36A C 0.3183(8) 0.465(2) 0.7211(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
H36A H 0.295713 0.541960 0.718681 0.028 Uiso 0.250(7) 1 calc R U P A 2
C37A C 0.4043(8) 0.240(2) 0.6601(5) 0.024(3) Uiso 0.250(7) 1 d D U P A 2
H37D H 0.388628 0.151976 0.653913 0.035 Uiso 0.250(7) 1 calc R U P A 2
H37E H 0.443135 0.229938 0.666242 0.035 Uiso 0.250(7) 1 calc R U P A 2
H37F H 0.399984 0.300851 0.638367 0.035 Uiso 0.250(7) 1 calc R U P A 2
C38 C 0.2907(2) 0.3330(5) 0.59028(14) 0.0229(12) Uani 1 1 d . . . . .
C39 C 0.3369(2) 0.3249(5) 0.56750(14) 0.0251(13) Uani 1 1 d . . . . .
H39 H 0.367893 0.379750 0.572405 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3360(2) 0.2354(5) 0.53790(15) 0.0313(14) Uani 1 1 d . . . . .
H40 H 0.366877 0.229506 0.522087 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2915(3) 0.1535(6) 0.53041(16) 0.0397(17) Uani 1 1 d . . . . .
H41 H 0.292166 0.093618 0.509455 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2461(2) 0.1577(6) 0.55301(17) 0.0388(16) Uani 1 1 d . . . . .
H42 H 0.216064 0.099479 0.548092 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2448(2) 0.2480(5) 0.58308(16) 0.0321(14) Uani 1 1 d . . . . .
C44 C 0.2055(2) 0.2845(6) 0.61063(17) 0.0352(15) Uani 1 1 d . . . . .
C45 C 0.1526(2) 0.2379(6) 0.61914(19) 0.0450(17) Uani 1 1 d . . . . .
H45 H 0.136403 0.167227 0.604768 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1250(2) 0.2962(7) 0.64852(19) 0.0483(18) Uani 1 1 d . . . . .
H46 H 0.090119 0.262695 0.655115 0.058 Uiso 1 1 calc R U . . .
C47 C 0.1473(2) 0.4030(6) 0.66857(17) 0.0411(16) Uani 1 1 d . . . . .
H47 H 0.126779 0.444273 0.687982 0.049 Uiso 1 1 calc R U . . .
C48 C 0.1992(2) 0.4510(6) 0.66086(16) 0.0341(14) Uani 1 1 d . . . . .
H48 H 0.214277 0.524017 0.674905 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2290(2) 0.3898(5) 0.63203(15) 0.0268(13) Uani 1 1 d . . . . .
Pd2 Pd 0.85018(2) 0.72445(4) 0.62406(2) 0.02282(11) Uani 1 1 d D . . . .
P2 P 0.92740(5) 0.62232(14) 0.64582(4) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.80135(14) 0.4067(4) 0.63325(11) 0.0414(11) Uani 1 1 d . . . . .
O4 O 0.89158(15) 0.6076(4) 0.53293(10) 0.0327(9) Uani 1 1 d . . . . .
N2 N 0.79232(17) 0.8488(4) 0.59839(12) 0.0268(11) Uani 1 1 d . . . . .
C50 C 0.9345(2) 0.4658(5) 0.61994(14) 0.0228(12) Uani 1 1 d . . . . .
C51 C 0.9780(2) 0.3766(5) 0.62574(16) 0.0328(14) Uani 1 1 d . . . . .
H51 H 1.005161 0.397498 0.644231 0.039 Uiso 1 1 calc R U . . .
C52 C 0.9824(2) 0.2591(6) 0.60518(17) 0.0378(16) Uani 1 1 d . . . . .
H52 H 1.012601 0.200656 0.609224 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9428(2) 0.2266(6) 0.57870(18) 0.0432(17) Uani 1 1 d . . . . .
H53 H 0.945465 0.145227 0.564644 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8993(2) 0.3124(6) 0.57269(17) 0.0405(16) Uani 1 1 d . . . . .
H54 H 0.872136 0.289559 0.554427 0.049 Uiso 1 1 calc R U . . .
C55 C 0.8947(2) 0.4325(5) 0.59308(16) 0.0301(14) Uani 1 1 d . . . . .
C56 C 0.8452(2) 0.5183(5) 0.58432(15) 0.0277(13) Uani 1 1 d . . . . .
C57 C 0.7957(2) 0.4864(5) 0.60209(17) 0.0324(14) Uani 1 1 d . . . . .
C58 C 0.7456(2) 0.5299(6) 0.58700(17) 0.0357(15) Uani 1 1 d . . . . .
H58 H 0.712596 0.512079 0.599834 0.043 Uiso 1 1 calc R U . . .
C59 C 0.7451(2) 0.5990(6) 0.55314(18) 0.0399(16) Uani 1 1 d . . . . .
H59 H 0.711154 0.628001 0.542784 0.048 Uiso 1 1 calc R U . . .
C60 C 0.7924(2) 0.6276(5) 0.53375(17) 0.0381(16) Uani 1 1 d . . . . .
H60 H 0.790964 0.674238 0.510302 0.046 Uiso 1 1 calc R U . . .
C61 C 0.8418(2) 0.5868(5) 0.54927(16) 0.0286(13) Uani 1 1 d . . . . .
C62 C 0.7531(2) 0.3387(7) 0.6480(2) 0.0501(19) Uani 1 1 d . . . . .
H62 H 0.726690 0.319837 0.626894 0.060 Uiso 1 1 calc R U . . .
C63 C 0.7279(3) 0.4277(8) 0.6758(2) 0.075(2) Uani 1 1 d . . . . .
H63A H 0.751711 0.434528 0.698213 0.113 Uiso 1 1 calc R U . . .
H63B H 0.692577 0.390562 0.683107 0.113 Uiso 1 1 calc R U . . .
H63C H 0.722664 0.517555 0.664805 0.113 Uiso 1 1 calc R U . . .
C64 C 0.7733(3) 0.2079(7) 0.6648(2) 0.072(2) Uani 1 1 d . . . . .
H64A H 0.796730 0.226980 0.686788 0.109 Uiso 1 1 calc R U . . .
H64B H 0.794058 0.158140 0.645904 0.109 Uiso 1 1 calc R U . . .
H64C H 0.742081 0.153377 0.672712 0.109 Uiso 1 1 calc R U . . .
C65 C 0.8939(3) 0.6502(7) 0.49348(16) 0.0462(17) Uani 1 1 d . . . . .
H65 H 0.866049 0.722006 0.488518 0.055 Uiso 1 1 calc R U . . .
C66 C 0.9501(3) 0.7070(7) 0.48849(17) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.955880 0.781842 0.506183 0.088 Uiso 1 1 calc R U . . .
H66B H 0.953920 0.739769 0.462533 0.088 Uiso 1 1 calc R U . . .
H66C H 0.977211 0.636344 0.493488 0.088 Uiso 1 1 calc R U . . .
C67 C 0.8826(3) 0.5301(7) 0.46844(18) 0.074(2) Uani 1 1 d . . . . .
H67A H 0.909335 0.459110 0.473906 0.111 Uiso 1 1 calc R U . . .
H67B H 0.885234 0.557222 0.441897 0.111 Uiso 1 1 calc R U . . .
H67C H 0.845836 0.495963 0.473228 0.111 Uiso 1 1 calc R U . . .
C68 C 0.98769(19) 0.7252(5) 0.63369(14) 0.0240(12) Uani 1 1 d . . . . .
H68 H 0.983285 0.813569 0.646945 0.029 Uiso 1 1 calc R U . . .
C69 C 0.9876(2) 0.7566(6) 0.59152(15) 0.0338(14) Uani 1 1 d . . . . .
H69A H 0.951667 0.794023 0.583952 0.041 Uiso 1 1 calc R U . . .
H69B H 0.993279 0.672153 0.577166 0.041 Uiso 1 1 calc R U . . .
C70 C 1.0322(2) 0.8577(6) 0.58170(18) 0.0448(17) Uani 1 1 d . . . . .
H70A H 1.032186 0.872584 0.554041 0.054 Uiso 1 1 calc R U . . .
H70B H 1.024480 0.945155 0.594049 0.054 Uiso 1 1 calc R U . . .
C71 C 1.0876(2) 0.8082(6) 0.59435(16) 0.0396(16) Uani 1 1 d . . . . .
H71A H 1.115102 0.879274 0.589717 0.047 Uiso 1 1 calc R U . . .
H71B H 1.097654 0.727738 0.579407 0.047 Uiso 1 1 calc R U . . .
C72 C 1.0879(2) 0.7722(7) 0.63634(17) 0.0461(17) Uani 1 1 d . . . . .
H72A H 1.123742 0.733513 0.643481 0.055 Uiso 1 1 calc R U . . .
H72B H 1.082492 0.855185 0.651410 0.055 Uiso 1 1 calc R U . . .
C73 C 1.0433(2) 0.6712(6) 0.64550(16) 0.0369(15) Uani 1 1 d . . . . .
H73A H 1.050315 0.585268 0.632152 0.044 Uiso 1 1 calc R U . . .
H73B H 1.043680 0.652639 0.672992 0.044 Uiso 1 1 calc R U . . .
C74 C 0.9410(2) 0.5721(5) 0.69507(14) 0.0284(13) Uani 1 1 d . . . . .
H74 H 0.975940 0.520442 0.694718 0.034 Uiso 1 1 calc R U . . .
C75 C 0.8983(2) 0.4742(6) 0.71010(16) 0.0411(16) Uani 1 1 d . . . . .
H75A H 0.894912 0.395704 0.692937 0.049 Uiso 1 1 calc R U . . .
H75B H 0.862396 0.519665 0.711094 0.049 Uiso 1 1 calc R U . . .
C76 C 0.9152(3) 0.4259(6) 0.75003(17) 0.057(2) Uani 1 1 d . . . . .
H76A H 0.886332 0.366677 0.760130 0.069 Uiso 1 1 calc R U . . .
H76B H 0.949087 0.372179 0.748402 0.069 Uiso 1 1 calc R U . . .
C77 C 0.9245(3) 0.5437(7) 0.77698(18) 0.063(2) Uani 1 1 d . . . . .
H77A H 0.889651 0.592088 0.780728 0.075 Uiso 1 1 calc R U . . .
H77B H 0.937096 0.509044 0.801827 0.075 Uiso 1 1 calc R U . . .
C78 C 0.9660(3) 0.6394(7) 0.76172(16) 0.0496(18) Uani 1 1 d . . . . .
H78A H 1.001786 0.593665 0.760831 0.060 Uiso 1 1 calc R U . . .
H78B H 0.969528 0.717747 0.778951 0.060 Uiso 1 1 calc R U . . .
C79 C 0.9506(2) 0.6891(6) 0.72240(14) 0.0318(14) Uani 1 1 d . . . . .
H79A H 0.980099 0.747145 0.712740 0.038 Uiso 1 1 calc R U . . .
H79B H 0.917044 0.744332 0.723802 0.038 Uiso 1 1 calc R U . . .
C80 C 0.8613(3) 0.8710(7) 0.66182(18) 0.0199(18) Uiso 0.776(7) 1 d D . P B 1
C81 C 0.8366(3) 0.8686(7) 0.69669(19) 0.0257(19) Uiso 0.776(7) 1 d D . P B 1
C82 C 0.8477(3) 0.9716(8) 0.7231(2) 0.038(2) Uiso 0.776(7) 1 d D . P B 1
H82 H 0.830900 0.969402 0.747170 0.046 Uiso 0.776(7) 1 calc R U P B 1
C83 C 0.8822(4) 1.0743(9) 0.7146(2) 0.045(3) Uiso 0.776(7) 1 d D . P B 1
H83 H 0.890312 1.141437 0.732966 0.053 Uiso 0.776(7) 1 calc R U P B 1
C84 C 0.9061(3) 1.0817(7) 0.6784(2) 0.038(2) Uiso 0.776(7) 1 d D . P B 1
H84 H 0.929342 1.154656 0.671932 0.045 Uiso 0.776(7) 1 calc R U P B 1
C85 C 0.8951(3) 0.9823(7) 0.6534(2) 0.0266(18) Uiso 0.776(7) 1 d D . P B 1
H85 H 0.910715 0.987298 0.629029 0.032 Uiso 0.776(7) 1 calc R U P B 1
C86 C 0.7998(3) 0.7570(7) 0.7093(2) 0.034(2) Uiso 0.776(7) 1 d D . P B 1
H86A H 0.762197 0.789736 0.710024 0.052 Uiso 0.776(7) 1 calc R U P B 1
H86B H 0.811130 0.726930 0.734642 0.052 Uiso 0.776(7) 1 calc R U P B 1
H86C H 0.802214 0.681216 0.691638 0.052 Uiso 0.776(7) 1 calc R U P B 1
C80A C 0.8532(12) 0.845(2) 0.6695(5) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
C81A C 0.8832(9) 0.962(2) 0.6721(6) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
C82A C 0.8818(12) 1.046(2) 0.7047(6) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
H82A H 0.899068 1.131611 0.705331 0.040 Uiso 0.224(7) 1 calc R U P B 2
C83A C 0.8543(11) 0.997(2) 0.7347(7) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
H83A H 0.856502 1.045627 0.757738 0.040 Uiso 0.224(7) 1 calc R U P B 2
C84A C 0.8225(9) 0.877(2) 0.7339(6) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
H84A H 0.802619 0.846514 0.755151 0.040 Uiso 0.224(7) 1 calc R U P B 2
C85A C 0.8225(10) 0.809(2) 0.7011(6) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
H85A H 0.800015 0.730700 0.699087 0.040 Uiso 0.224(7) 1 calc R U P B 2
C86A C 0.9119(10) 1.021(2) 0.6386(6) 0.034(4) Uiso 0.224(7) 1 d D U P B 2
H86D H 0.911101 0.955767 0.617742 0.050 Uiso 0.224(7) 1 calc R U P B 2
H86E H 0.949777 1.041112 0.645561 0.050 Uiso 0.224(7) 1 calc R U P B 2
H86F H 0.893390 1.103978 0.630679 0.050 Uiso 0.224(7) 1 calc R U P B 2
C87 C 0.8065(2) 0.9335(5) 0.56889(15) 0.0270(13) Uani 1 1 d . . . . .
C88 C 0.8532(2) 0.9291(5) 0.54690(15) 0.0302(14) Uani 1 1 d . . . . .
H88 H 0.881071 0.865125 0.552173 0.036 Uiso 1 1 calc R U . . .
C89 C 0.8583(2) 1.0198(6) 0.51709(16) 0.0367(15) Uani 1 1 d . . . . .
H89 H 0.889404 1.015947 0.501399 0.044 Uiso 1 1 calc R U . . .
C90 C 0.8179(3) 1.1164(6) 0.51020(17) 0.0406(16) Uani 1 1 d . . . . .
H90 H 0.822175 1.178381 0.489972 0.049 Uiso 1 1 calc R U . . .
C91 C 0.7724(3) 1.1236(6) 0.53191(17) 0.0430(17) Uani 1 1 d . . . . .
H91 H 0.745511 1.190408 0.526940 0.052 Uiso 1 1 calc R U . . .
C92 C 0.7657(2) 1.0309(5) 0.56188(16) 0.0326(14) Uani 1 1 d . . . . .
C93 C 0.7235(2) 1.0056(6) 0.58835(17) 0.0363(15) Uani 1 1 d . . . . .
C94 C 0.6733(2) 1.0645(6) 0.59681(19) 0.0476(18) Uani 1 1 d . . . . .
H94 H 0.660979 1.140863 0.582924 0.057 Uiso 1 1 calc R U . . .
C95 C 0.6418(2) 1.0125(7) 0.62507(19) 0.0492(18) Uani 1 1 d . . . . .
H95 H 0.607715 1.053049 0.630625 0.059 Uiso 1 1 calc R U . . .
C96 C 0.6596(2) 0.9004(6) 0.64567(17) 0.0435(17) Uani 1 1 d . . . . .
H96 H 0.637381 0.865429 0.665163 0.052 Uiso 1 1 calc R U . . .
C97 C 0.7092(2) 0.8390(6) 0.63818(16) 0.0353(15) Uani 1 1 d . . . . .
H97 H 0.720715 0.761755 0.652037 0.042 Uiso 1 1 calc R U . . .
C98 C 0.7418(2) 0.8926(5) 0.61006(16) 0.0306(14) Uani 1 1 d . . . . .
C99 C 0.5080(3) 0.9340(5) 0.50951(16) 0.0449(17) Uani 1 1 d . . . . .
H99A H 0.478148 0.905607 0.526310 0.054 Uiso 1 1 calc R U . . .
H99B H 0.512003 0.863689 0.489866 0.054 Uiso 1 1 calc R U . . .
C100 C 0.5601(3) 0.9418(6) 0.53236(17) 0.0458(17) Uani 1 1 d . . . . .
H10A H 0.557016 1.015706 0.551031 0.055 Uiso 1 1 calc R U . . .
H10B H 0.590451 0.964323 0.515312 0.055 Uiso 1 1 calc R U . . .
C101 C 0.5738(3) 0.8093(6) 0.55343(16) 0.0541(19) Uani 1 1 d . . . . .
H10C H 0.544483 0.787688 0.570933 0.081 Uiso 1 1 calc R U . . .
H10D H 0.608115 0.820264 0.567617 0.081 Uiso 1 1 calc R U . . .
H10E H 0.577629 0.735888 0.535097 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C31 2.003(6) . ?
Pd1 C31A 2.047(13) . ?
Pd1 N1 2.085(4) . ?
Pd1 P1 2.2861(14) . ?
Pd1 C7 2.488(5) . ?
P1 C1 1.810(5) . ?
P1 C19 1.846(5) . ?
P1 C25 1.850(5) . ?
O1 C8 1.362(6) . ?
O1 C13 1.482(6) . ?
O2 C12 1.365(5) . ?
O2 C16 1.452(5) . ?
N1 C38 1.385(6) . ?
N1 C49 1.392(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.406(6) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(6) . ?
C7 C8 1.404(7) . ?
C7 C12 1.420(6) . ?
C8 C9 1.386(7) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C13 C15 1.464(9) . ?
C13 C14 1.497(8) . ?
C13 H13 1.0000 . ?
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 C18 1.495(6) . ?
C16 C17 1.518(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.507(7) . ?
C19 C24 1.540(7) . ?
C19 H19 1.0000 . ?
C20 C21 1.533(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.484(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.530(6) . ?
C25 C30 1.540(6) . ?
C25 H25 1.0000 . ?
C26 C27 1.525(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.518(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(8) . ?
C31 C36 1.392(9) . ?
C32 C33 1.419(9) . ?
C32 C37 1.488(9) . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.355(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C31A C36A 1.390(17) . ?
C31A C32A 1.416(16) . ?
C32A C33A 1.436(17) . ?
C32A C37A 1.500(17) . ?
C33A C34A 1.363(16) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.343(18) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.383(17) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38 C39 1.401(7) . ?
C38 C43 1.428(7) . ?
C39 C40 1.372(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.391(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.427(8) . ?
C44 C49 1.409(7) . ?
C44 C45 1.412(8) . ?
C45 C46 1.376(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(7) . ?
C48 H48 0.9500 . ?
Pd2 C80 1.990(6) . ?
Pd2 C80A 2.002(14) . ?
Pd2 N2 2.080(4) . ?
Pd2 P2 2.2737(14) . ?
Pd2 C56 2.483(5) . ?
P2 C50 1.811(5) . ?
P2 C74 1.839(5) . ?
P2 C68 1.852(5) . ?
O3 C57 1.362(6) . ?
O3 C62 1.464(6) . ?
O4 C61 1.374(6) . ?
O4 C65 1.460(6) . ?
N2 C98 1.382(6) . ?
N2 C87 1.387(6) . ?
C50 C55 1.393(7) . ?
C50 C51 1.401(7) . ?
C51 C52 1.378(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.511(7) . ?
C56 C57 1.411(7) . ?
C56 C61 1.415(7) . ?
C57 C58 1.403(7) . ?
C58 C59 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(7) . ?
C60 H60 0.9500 . ?
C62 C63 1.465(9) . ?
C62 C64 1.508(8) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.503(8) . ?
C65 C67 1.507(8) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.519(7) . ?
C68 C69 1.525(7) . ?
C68 H68 1.0000 . ?
C69 C70 1.528(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.508(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.529(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.521(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C79 1.526(7) . ?
C74 C75 1.529(7) . ?
C74 H74 1.0000 . ?
C75 C76 1.544(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.523(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.498(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.519(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.383(9) . ?
C80 C85 1.413(9) . ?
C81 C82 1.410(9) . ?
C81 C86 1.499(9) . ?
C82 C83 1.360(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.418(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.349(9) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C80A C81A 1.377(18) . ?
C80A C85A 1.403(19) . ?
C81A C82A 1.423(18) . ?
C81A C86A 1.506(18) . ?
C82A C83A 1.355(17) . ?
C82A H82A 0.9500 . ?
C83A C84A 1.425(19) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.343(18) . ?
C84A H84A 0.9500 . ?
C85A H85A 0.9500 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C87 C88 1.394(7) . ?
C87 C92 1.410(7) . ?
C88 C89 1.393(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.398(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.365(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.415(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.429(8) . ?
C93 C94 1.398(8) . ?
C93 C98 1.427(7) . ?
C94 C95 1.373(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.396(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.391(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.390(7) . ?
C97 H97 0.9500 . ?
C99 C100 1.506(8) . ?
C99 C99 1.521(11) 3_676 ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.545(8) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Pd1 N1 87.0(2) . . ?
C31A Pd1 N1 90.8(7) . . ?
C31 Pd1 P1 90.2(2) . . ?
C31A Pd1 P1 89.3(7) . . ?
N1 Pd1 P1 168.59(12) . . ?
C31 Pd1 C7 170.1(2) . . ?
C31A Pd1 C7 158.8(5) . . ?
N1 Pd1 C7 102.54(16) . . ?
P1 Pd1 C7 80.88(12) . . ?
C1 P1 C19 102.5(2) . . ?
C1 P1 C25 105.8(2) . . ?
C19 P1 C25 104.4(2) . . ?
C1 P1 Pd1 107.90(16) . . ?
C19 P1 Pd1 122.25(18) . . ?
C25 P1 Pd1 112.56(16) . . ?
C8 O1 C13 118.8(4) . . ?
C12 O2 C16 119.3(4) . . ?
C38 N1 C49 105.0(4) . . ?
C38 N1 Pd1 121.3(3) . . ?
C49 N1 Pd1 133.1(3) . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 P1 118.0(4) . . ?
C2 C1 P1 123.7(4) . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 116.4(4) . . ?
C1 C6 C7 123.7(4) . . ?
C8 C7 C12 117.3(5) . . ?
C8 C7 C6 119.4(4) . . ?
C12 C7 C6 118.1(4) . . ?
C8 C7 Pd1 91.0(3) . . ?
C12 C7 Pd1 92.1(3) . . ?
C6 C7 Pd1 109.4(3) . . ?
O1 C8 C9 124.3(5) . . ?
O1 C8 C7 114.3(4) . . ?
C9 C8 C7 121.4(5) . . ?
C10 C9 C8 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.2(5) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
O2 C12 C11 125.2(5) . . ?
O2 C12 C7 113.9(4) . . ?
C11 C12 C7 120.9(5) . . ?
C15 C13 O1 107.5(6) . . ?
C15 C13 C14 112.9(6) . . ?
O1 C13 C14 106.3(5) . . ?
C15 C13 H13 110.0 . . ?
O1 C13 H13 110.0 . . ?
C14 C13 H13 110.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 C18 106.0(4) . . ?
O2 C16 C17 109.5(4) . . ?
C18 C16 C17 112.4(4) . . ?
O2 C16 H16 109.6 . . ?
C18 C16 H16 109.6 . . ?
C17 C16 H16 109.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 114.9(5) . . ?
C20 C19 P1 111.5(4) . . ?
C24 C19 P1 113.1(4) . . ?
C20 C19 H19 105.4 . . ?
C24 C19 H19 105.4 . . ?
P1 C19 H19 105.4 . . ?
C19 C20 C21 111.1(5) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.5(5) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 111.3(6) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.8(5) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C19 111.5(5) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C30 108.9(4) . . ?
C26 C25 P1 111.6(3) . . ?
C30 C25 P1 116.1(3) . . ?
C26 C25 H25 106.5 . . ?
C30 C25 H25 106.5 . . ?
P1 C25 H25 106.5 . . ?
C27 C26 C25 110.7(4) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.5(4) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.4(4) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 112.3(4) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C25 111.8(4) . . ?
C29 C30 H30A 109.3 . . ?
C25 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C25 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C36 119.5(6) . . ?
C32 C31 Pd1 121.2(5) . . ?
C36 C31 Pd1 119.3(5) . . ?
C31 C32 C33 117.7(7) . . ?
C31 C32 C37 123.7(6) . . ?
C33 C32 C37 118.6(6) . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 121.0(8) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.0(8) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 121.8(8) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36A C31A C32A 115.8(14) . . ?
C36A C31A Pd1 117.8(12) . . ?
C32A C31A Pd1 126.2(12) . . ?
C31A C32A C33A 119.8(14) . . ?
C31A C32A C37A 119.8(15) . . ?
C33A C32A C37A 120.3(14) . . ?
C34A C33A C32A 119.0(17) . . ?
C34A C33A H33A 120.5 . . ?
C32A C33A H33A 120.5 . . ?
C35A C34A C33A 121.8(18) . . ?
C35A C34A H34A 119.1 . . ?
C33A C34A H34A 119.1 . . ?
C34A C35A C36A 119.1(16) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C35A C36A C31A 123.5(17) . . ?
C35A C36A H36A 118.3 . . ?
C31A C36A H36A 118.3 . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
N1 C38 C39 128.1(5) . . ?
N1 C38 C43 111.5(5) . . ?
C39 C38 C43 120.4(5) . . ?
C40 C39 C38 118.2(5) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 122.0(6) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.3(6) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 135.1(6) . . ?
C42 C43 C38 119.4(6) . . ?
C44 C43 C38 105.5(5) . . ?
C49 C44 C45 119.9(6) . . ?
C49 C44 C43 106.2(5) . . ?
C45 C44 C43 133.9(6) . . ?
C46 C45 C44 119.1(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.9(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 121.2(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 118.9(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
N1 C49 C48 128.3(5) . . ?
N1 C49 C44 111.8(5) . . ?
C48 C49 C44 119.9(5) . . ?
C80 Pd2 N2 87.0(3) . . ?
C80A Pd2 N2 91.0(9) . . ?
C80 Pd2 P2 89.5(2) . . ?
C80A Pd2 P2 88.3(9) . . ?
N2 Pd2 P2 166.59(13) . . ?
C80 Pd2 C56 170.5(3) . . ?
C80A Pd2 C56 161.0(8) . . ?
N2 Pd2 C56 102.23(17) . . ?
P2 Pd2 C56 81.95(13) . . ?
C50 P2 C74 103.3(2) . . ?
C50 P2 C68 105.8(2) . . ?
C74 P2 C68 103.5(2) . . ?
C50 P2 Pd2 107.15(17) . . ?
C74 P2 Pd2 125.51(18) . . ?
C68 P2 Pd2 109.96(17) . . ?
C57 O3 C62 118.8(4) . . ?
C61 O4 C65 119.4(4) . . ?
C98 N2 C87 105.6(4) . . ?
C98 N2 Pd2 131.7(4) . . ?
C87 N2 Pd2 120.7(3) . . ?
C55 C50 C51 118.5(5) . . ?
C55 C50 P2 118.5(4) . . ?
C51 C50 P2 123.0(4) . . ?
C52 C51 C50 121.3(5) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C51 C52 C53 119.8(5) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.9(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 119.5(5) . . ?
C50 C55 C56 124.1(5) . . ?
C54 C55 C56 116.4(5) . . ?
C57 C56 C61 117.2(5) . . ?
C57 C56 C55 118.4(5) . . ?
C61 C56 C55 119.2(5) . . ?
C57 C56 Pd2 88.1(3) . . ?
C61 C56 Pd2 96.0(3) . . ?
C55 C56 Pd2 108.3(3) . . ?
O3 C57 C58 124.4(5) . . ?
O3 C57 C56 114.4(5) . . ?
C58 C57 C56 121.2(5) . . ?
C59 C58 C57 118.7(5) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C58 C59 C60 122.3(6) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C61 C60 C59 118.6(6) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
O4 C61 C60 124.6(5) . . ?
O4 C61 C56 113.5(5) . . ?
C60 C61 C56 122.0(6) . . ?
O3 C62 C63 108.2(6) . . ?
O3 C62 C64 105.9(5) . . ?
C63 C62 C64 113.0(6) . . ?
O3 C62 H62 109.9 . . ?
C63 C62 H62 109.9 . . ?
C64 C62 H62 109.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O4 C65 C66 105.5(5) . . ?
O4 C65 C67 109.0(5) . . ?
C66 C65 C67 112.8(6) . . ?
O4 C65 H65 109.8 . . ?
C66 C65 H65 109.8 . . ?
C67 C65 H65 109.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 109.4(4) . . ?
C73 C68 P2 117.3(4) . . ?
C69 C68 P2 110.4(3) . . ?
C73 C68 H68 106.4 . . ?
C69 C68 H68 106.4 . . ?
P2 C68 H68 106.4 . . ?
C68 C69 C70 111.4(4) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 111.4(5) . . ?
C71 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C70 C71 C72 110.9(5) . . ?
C70 C71 H71A 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 111.6(5) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C68 C73 C72 110.8(5) . . ?
C68 C73 H73A 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C79 C74 C75 111.2(5) . . ?
C79 C74 P2 114.8(4) . . ?
C75 C74 P2 112.7(4) . . ?
C79 C74 H74 105.7 . . ?
C75 C74 H74 105.7 . . ?
P2 C74 H74 105.7 . . ?
C74 C75 C76 109.8(5) . . ?
C74 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C77 C76 C75 111.8(5) . . ?
C77 C76 H76A 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C75 C76 H76B 109.3 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 110.9(6) . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 C79 111.9(5) . . ?
C77 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C78 C79 C74 111.7(5) . . ?
C78 C79 H79A 109.3 . . ?
C74 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
C74 C79 H79B 109.3 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C85 117.9(6) . . ?
C81 C80 Pd2 121.9(5) . . ?
C85 C80 Pd2 120.2(5) . . ?
C80 C81 C82 119.8(6) . . ?
C80 C81 C86 123.5(6) . . ?
C82 C81 C86 116.6(6) . . ?
C83 C82 C81 120.6(7) . . ?
C83 C82 H82 119.7 . . ?
C81 C82 H82 119.7 . . ?
C82 C83 C84 120.4(8) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 118.2(8) . . ?
C85 C84 H84 120.9 . . ?
C83 C84 H84 120.9 . . ?
C84 C85 C80 123.0(7) . . ?
C84 C85 H85 118.5 . . ?
C80 C85 H85 118.5 . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C81A C80A C85A 117.0(16) . . ?
C81A C80A Pd2 124.7(14) . . ?
C85A C80A Pd2 118.3(14) . . ?
C80A C81A C82A 122.0(16) . . ?
C80A C81A C86A 122.0(17) . . ?
C82A C81A C86A 115.3(16) . . ?
C83A C82A C81A 116.2(19) . . ?
C83A C82A H82A 121.9 . . ?
C81A C82A H82A 121.9 . . ?
C82A C83A C84A 124(2) . . ?
C82A C83A H83A 117.9 . . ?
C84A C83A H83A 117.9 . . ?
C85A C84A C83A 115.5(19) . . ?
C85A C84A H84A 122.2 . . ?
C83A C84A H84A 122.2 . . ?
C84A C85A C80A 124.5(19) . . ?
C84A C85A H85A 117.7 . . ?
C80A C85A H85A 117.7 . . ?
C81A C86A H86D 109.5 . . ?
C81A C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C81A C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
N2 C87 C88 128.1(5) . . ?
N2 C87 C92 111.2(5) . . ?
C88 C87 C92 120.6(5) . . ?
C89 C88 C87 119.1(5) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C88 C89 C90 120.2(6) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C91 C90 C89 121.4(6) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C90 C91 C92 119.5(6) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C87 C92 C91 119.1(6) . . ?
C87 C92 C93 106.5(5) . . ?
C91 C92 C93 134.3(6) . . ?
C94 C93 C98 119.0(6) . . ?
C94 C93 C92 135.7(6) . . ?
C98 C93 C92 105.4(5) . . ?
C95 C94 C93 120.4(6) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 120.2(6) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C97 C96 C95 121.2(6) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C98 C97 C96 118.9(5) . . ?
C98 C97 H97 120.6 . . ?
C96 C97 H97 120.6 . . ?
N2 C98 C97 128.3(5) . . ?
N2 C98 C93 111.3(5) . . ?
C97 C98 C93 120.4(5) . . ?
C100 C99 C99 113.9(6) . 3_676 ?
C100 C99 H99A 108.8 . . ?
C99 C99 H99A 108.8 3_676 . ?
C100 C99 H99B 108.8 . . ?
C99 C99 H99B 108.8 3_676 . ?
H99A C99 H99B 107.7 . . ?
C99 C100 C101 113.2(5) . . ?
C99 C100 H10A 108.9 . . ?
C101 C100 H10A 108.9 . . ?
C99 C100 H10B 108.9 . . ?
C101 C100 H10B 108.9 . . ?
H10A C100 H10B 107.8 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 P1 C1 C6 -131.0(4) . . . . ?
C25 P1 C1 C6 119.9(4) . . . . ?
Pd1 P1 C1 C6 -0.7(4) . . . . ?
C19 P1 C1 C2 48.3(5) . . . . ?
C25 P1 C1 C2 -60.8(5) . . . . ?
Pd1 P1 C1 C2 178.6(4) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
P1 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C4 C5 C6 C1 1.4(7) . . . . ?
C4 C5 C6 C7 177.7(5) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
P1 C1 C6 C5 179.6(4) . . . . ?
C2 C1 C6 C7 -175.8(4) . . . . ?
P1 C1 C6 C7 3.5(6) . . . . ?
C5 C6 C7 C8 -77.6(6) . . . . ?
C1 C6 C7 C8 98.5(6) . . . . ?
C5 C6 C7 C12 76.2(6) . . . . ?
C1 C6 C7 C12 -107.6(5) . . . . ?
C5 C6 C7 Pd1 179.7(3) . . . . ?
C1 C6 C7 Pd1 -4.2(5) . . . . ?
C13 O1 C8 C9 -11.9(8) . . . . ?
C13 O1 C8 C7 165.0(5) . . . . ?
C12 C7 C8 O1 -173.8(4) . . . . ?
C6 C7 C8 O1 -19.7(7) . . . . ?
Pd1 C7 C8 O1 93.3(4) . . . . ?
C12 C7 C8 C9 3.1(8) . . . . ?
C6 C7 C8 C9 157.2(5) . . . . ?
Pd1 C7 C8 C9 -89.8(5) . . . . ?
O1 C8 C9 C10 174.2(5) . . . . ?
C7 C8 C9 C10 -2.4(8) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C16 O2 C12 C11 11.8(7) . . . . ?
C16 O2 C12 C7 -166.9(4) . . . . ?
C10 C11 C12 O2 -179.4(5) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C8 C7 C12 O2 177.3(4) . . . . ?
C6 C7 C12 O2 22.9(6) . . . . ?
Pd1 C7 C12 O2 -90.5(4) . . . . ?
C8 C7 C12 C11 -1.6(7) . . . . ?
C6 C7 C12 C11 -156.0(4) . . . . ?
Pd1 C7 C12 C11 90.6(4) . . . . ?
C8 O1 C13 C15 91.6(6) . . . . ?
C8 O1 C13 C14 -147.2(5) . . . . ?
C12 O2 C16 C18 -162.6(4) . . . . ?
C12 O2 C16 C17 75.9(5) . . . . ?
C1 P1 C19 C20 65.6(4) . . . . ?
C25 P1 C19 C20 175.7(4) . . . . ?
Pd1 P1 C19 C20 -55.2(5) . . . . ?
C1 P1 C19 C24 -163.0(4) . . . . ?
C25 P1 C19 C24 -52.9(4) . . . . ?
Pd1 P1 C19 C24 76.2(4) . . . . ?
C24 C19 C20 C21 49.0(7) . . . . ?
P1 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 -54.0(8) . . . . ?
C20 C21 C22 C23 57.6(8) . . . . ?
C21 C22 C23 C24 -55.7(8) . . . . ?
C22 C23 C24 C19 49.1(8) . . . . ?
C20 C19 C24 C23 -46.2(7) . . . . ?
P1 C19 C24 C23 -175.8(4) . . . . ?
C1 P1 C25 C26 -72.3(4) . . . . ?
C19 P1 C25 C26 180.0(4) . . . . ?
Pd1 P1 C25 C26 45.3(4) . . . . ?
C1 P1 C25 C30 53.4(4) . . . . ?
C19 P1 C25 C30 -54.4(4) . . . . ?
Pd1 P1 C25 C30 171.0(3) . . . . ?
C30 C25 C26 C27 58.6(5) . . . . ?
P1 C25 C26 C27 -171.8(3) . . . . ?
C25 C26 C27 C28 -57.7(5) . . . . ?
C26 C27 C28 C29 53.7(6) . . . . ?
C27 C28 C29 C30 -52.1(6) . . . . ?
C28 C29 C30 C25 54.7(6) . . . . ?
C26 C25 C30 C29 -57.3(5) . . . . ?
P1 C25 C30 C29 175.7(3) . . . . ?
C36 C31 C32 C33 3.7(11) . . . . ?
Pd1 C31 C32 C33 -177.0(6) . . . . ?
C36 C31 C32 C37 -177.5(7) . . . . ?
Pd1 C31 C32 C37 1.8(10) . . . . ?
C31 C32 C33 C34 0.4(11) . . . . ?
C37 C32 C33 C34 -178.6(8) . . . . ?
C32 C33 C34 C35 -4.9(14) . . . . ?
C33 C34 C35 C36 5.1(14) . . . . ?
C34 C35 C36 C31 -0.9(12) . . . . ?
C32 C31 C36 C35 -3.5(12) . . . . ?
Pd1 C31 C36 C35 177.2(6) . . . . ?
C36A C31A C32A C33A -5(3) . . . . ?
Pd1 C31A C32A C33A 179.4(18) . . . . ?
C36A C31A C32A C37A 174.5(19) . . . . ?
Pd1 C31A C32A C37A -1(3) . . . . ?
C31A C32A C33A C34A -3(3) . . . . ?
C37A C32A C33A C34A 177(2) . . . . ?
C32A C33A C34A C35A 10(4) . . . . ?
C33A C34A C35A C36A -8(3) . . . . ?
C34A C35A C36A C31A -1(3) . . . . ?
C32A C31A C36A C35A 8(3) . . . . ?
Pd1 C31A C36A C35A -176.4(17) . . . . ?
C49 N1 C38 C39 177.9(5) . . . . ?
Pd1 N1 C38 C39 -10.0(7) . . . . ?
C49 N1 C38 C43 0.2(6) . . . . ?
Pd1 N1 C38 C43 172.3(3) . . . . ?
N1 C38 C39 C40 -176.2(5) . . . . ?
C43 C38 C39 C40 1.3(7) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C40 C41 C42 C43 1.6(8) . . . . ?
C41 C42 C43 C44 176.7(6) . . . . ?
C41 C42 C43 C38 -0.9(8) . . . . ?
N1 C38 C43 C42 177.4(5) . . . . ?
C39 C38 C43 C42 -0.5(8) . . . . ?
N1 C38 C43 C44 -0.9(6) . . . . ?
C39 C38 C43 C44 -178.8(5) . . . . ?
C42 C43 C44 C49 -176.7(6) . . . . ?
C38 C43 C44 C49 1.2(6) . . . . ?
C42 C43 C44 C45 3.3(12) . . . . ?
C38 C43 C44 C45 -178.8(6) . . . . ?
C49 C44 C45 C46 -0.3(9) . . . . ?
C43 C44 C45 C46 179.7(6) . . . . ?
C44 C45 C46 C47 2.8(9) . . . . ?
C45 C46 C47 C48 -2.9(9) . . . . ?
C46 C47 C48 C49 0.4(9) . . . . ?
C38 N1 C49 C48 -178.3(5) . . . . ?
Pd1 N1 C49 C48 11.0(8) . . . . ?
C38 N1 C49 C44 0.6(6) . . . . ?
Pd1 N1 C49 C44 -170.1(4) . . . . ?
C47 C48 C49 N1 -179.0(5) . . . . ?
C47 C48 C49 C44 2.1(8) . . . . ?
C45 C44 C49 N1 178.8(5) . . . . ?
C43 C44 C49 N1 -1.2(6) . . . . ?
C45 C44 C49 C48 -2.1(8) . . . . ?
C43 C44 C49 C48 177.8(5) . . . . ?
C74 P2 C50 C55 133.5(4) . . . . ?
C68 P2 C50 C55 -118.0(4) . . . . ?
Pd2 P2 C50 C55 -0.7(4) . . . . ?
C74 P2 C50 C51 -46.3(5) . . . . ?
C68 P2 C50 C51 62.1(5) . . . . ?
Pd2 P2 C50 C51 179.4(4) . . . . ?
C55 C50 C51 C52 0.9(8) . . . . ?
P2 C50 C51 C52 -179.2(4) . . . . ?
C50 C51 C52 C53 -1.1(9) . . . . ?
C51 C52 C53 C54 0.6(9) . . . . ?
C52 C53 C54 C55 0.0(10) . . . . ?
C51 C50 C55 C54 -0.3(8) . . . . ?
P2 C50 C55 C54 179.8(4) . . . . ?
C51 C50 C55 C56 179.2(5) . . . . ?
P2 C50 C55 C56 -0.7(7) . . . . ?
C53 C54 C55 C50 -0.2(9) . . . . ?
C53 C54 C55 C56 -179.7(5) . . . . ?
C50 C55 C56 C57 -96.4(6) . . . . ?
C54 C55 C56 C57 83.1(7) . . . . ?
C50 C55 C56 C61 109.7(6) . . . . ?
C54 C55 C56 C61 -70.8(7) . . . . ?
C50 C55 C56 Pd2 1.6(6) . . . . ?
C54 C55 C56 Pd2 -178.9(4) . . . . ?
C62 O3 C57 C58 12.9(8) . . . . ?
C62 O3 C57 C56 -164.1(5) . . . . ?
C61 C56 C57 O3 172.5(5) . . . . ?
C55 C56 C57 O3 18.0(7) . . . . ?
Pd2 C56 C57 O3 -91.8(4) . . . . ?
C61 C56 C57 C58 -4.7(8) . . . . ?
C55 C56 C57 C58 -159.1(5) . . . . ?
Pd2 C56 C57 C58 91.1(5) . . . . ?
O3 C57 C58 C59 -173.5(5) . . . . ?
C56 C57 C58 C59 3.3(9) . . . . ?
C57 C58 C59 C60 -0.4(9) . . . . ?
C58 C59 C60 C61 -0.9(9) . . . . ?
C65 O4 C61 C60 -13.2(8) . . . . ?
C65 O4 C61 C56 166.9(5) . . . . ?
C59 C60 C61 O4 179.5(5) . . . . ?
C59 C60 C61 C56 -0.6(8) . . . . ?
C57 C56 C61 O4 -176.8(4) . . . . ?
C55 C56 C61 O4 -22.5(7) . . . . ?
Pd2 C56 C61 O4 92.3(4) . . . . ?
C57 C56 C61 C60 3.3(8) . . . . ?
C55 C56 C61 C60 157.6(5) . . . . ?
Pd2 C56 C61 C60 -87.6(5) . . . . ?
C57 O3 C62 C63 -90.4(6) . . . . ?
C57 O3 C62 C64 148.1(5) . . . . ?
C61 O4 C65 C66 161.8(5) . . . . ?
C61 O4 C65 C67 -76.8(7) . . . . ?
C50 P2 C68 C73 -63.7(5) . . . . ?
C74 P2 C68 C73 44.7(5) . . . . ?
Pd2 P2 C68 C73 -179.0(4) . . . . ?
C50 P2 C68 C69 62.5(4) . . . . ?
C74 P2 C68 C69 170.8(4) . . . . ?
Pd2 P2 C68 C69 -52.9(4) . . . . ?
C73 C68 C69 C70 -57.6(6) . . . . ?
P2 C68 C69 C70 171.9(4) . . . . ?
C68 C69 C70 C71 56.4(7) . . . . ?
C69 C70 C71 C72 -54.0(7) . . . . ?
C70 C71 C72 C73 54.7(7) . . . . ?
C69 C68 C73 C72 57.9(6) . . . . ?
P2 C68 C73 C72 -175.4(4) . . . . ?
C71 C72 C73 C68 -57.1(7) . . . . ?
C50 P2 C74 C79 166.7(4) . . . . ?
C68 P2 C74 C79 56.5(4) . . . . ?
Pd2 P2 C74 C79 -70.5(4) . . . . ?
C50 P2 C74 C75 -64.5(4) . . . . ?
C68 P2 C74 C75 -174.7(4) . . . . ?
Pd2 P2 C74 C75 58.2(5) . . . . ?
C79 C74 C75 C76 -54.9(6) . . . . ?
P2 C74 C75 C76 174.5(4) . . . . ?
C74 C75 C76 C77 55.7(7) . . . . ?
C75 C76 C77 C78 -56.1(8) . . . . ?
C76 C77 C78 C79 55.4(8) . . . . ?
C77 C78 C79 C74 -55.3(7) . . . . ?
C75 C74 C79 C78 55.1(6) . . . . ?
P2 C74 C79 C78 -175.4(4) . . . . ?
C85 C80 C81 C82 -3.2(11) . . . . ?
Pd2 C80 C81 C82 177.1(6) . . . . ?
C85 C80 C81 C86 -179.9(7) . . . . ?
Pd2 C80 C81 C86 0.4(10) . . . . ?
C80 C81 C82 C83 0.6(13) . . . . ?
C86 C81 C82 C83 177.5(8) . . . . ?
C81 C82 C83 C84 2.2(14) . . . . ?
C82 C83 C84 C85 -2.1(13) . . . . ?
C83 C84 C85 C80 -0.7(12) . . . . ?
C81 C80 C85 C84 3.3(11) . . . . ?
Pd2 C80 C85 C84 -177.0(6) . . . . ?
C85A C80A C81A C82A -2(4) . . . . ?
Pd2 C80A C81A C82A 177(2) . . . . ?
C85A C80A C81A C86A -172(2) . . . . ?
Pd2 C80A C81A C86A 8(4) . . . . ?
C80A C81A C82A C83A 7(4) . . . . ?
C86A C81A C82A C83A 178(2) . . . . ?
C81A C82A C83A C84A -8(4) . . . . ?
C82A C83A C84A C85A 2(4) . . . . ?
C83A C84A C85A C80A 3(4) . . . . ?
C81A C80A C85A C84A -3(4) . . . . ?
Pd2 C80A C85A C84A 177(2) . . . . ?
C98 N2 C87 C88 -178.2(5) . . . . ?
Pd2 N2 C87 C88 15.8(7) . . . . ?
C98 N2 C87 C92 0.3(6) . . . . ?
Pd2 N2 C87 C92 -165.6(3) . . . . ?
N2 C87 C88 C89 176.6(5) . . . . ?
C92 C87 C88 C89 -1.9(8) . . . . ?
C87 C88 C89 C90 2.0(8) . . . . ?
C88 C89 C90 C91 -0.8(8) . . . . ?
C89 C90 C91 C92 -0.5(9) . . . . ?
N2 C87 C92 C91 -178.1(5) . . . . ?
C88 C87 C92 C91 0.6(8) . . . . ?
N2 C87 C92 C93 -0.2(6) . . . . ?
C88 C87 C92 C93 178.5(5) . . . . ?
C90 C91 C92 C87 0.6(8) . . . . ?
C90 C91 C92 C93 -176.5(6) . . . . ?
C87 C92 C93 C94 178.9(7) . . . . ?
C91 C92 C93 C94 -3.7(12) . . . . ?
C87 C92 C93 C98 0.0(6) . . . . ?
C91 C92 C93 C98 177.4(6) . . . . ?
C98 C93 C94 C95 -1.3(9) . . . . ?
C92 C93 C94 C95 180.0(7) . . . . ?
C93 C94 C95 C96 0.1(10) . . . . ?
C94 C95 C96 C97 0.0(9) . . . . ?
C95 C96 C97 C98 1.1(9) . . . . ?
C87 N2 C98 C97 178.2(6) . . . . ?
Pd2 N2 C98 C97 -18.0(9) . . . . ?
C87 N2 C98 C93 -0.3(6) . . . . ?
Pd2 N2 C98 C93 163.5(4) . . . . ?
C96 C97 C98 N2 179.3(5) . . . . ?
C96 C97 C98 C93 -2.4(8) . . . . ?
C94 C93 C98 N2 -178.9(5) . . . . ?
C92 C93 C98 N2 0.2(6) . . . . ?
C94 C93 C98 C97 2.4(8) . . . . ?
C92 C93 C98 C97 -178.5(5) . . . . ?
C99 C99 C100 C101 176.5(6) 3_676 . . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.110



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Nesterov8
_database_code_depnum_ccdc_archive 'CCDC 2245647'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H102 O6 P2 Pd2'
_chemical_formula_sum            'C74 H102 O6 P2 Pd2'
_chemical_formula_weight         1362.29

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'
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'

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

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

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

_cell_length_a                   15.2700(9)
_cell_length_b                   16.0942(9)
_cell_length_c                   28.5954(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.271(2)
_cell_angle_gamma                90
_cell_volume                     6867.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      34.17
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101718
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.404
_diffrn_reflns_theta_max         35.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28225
_reflns_number_gt                21192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+7.5853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28225
_refine_ls_number_parameters     773
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.48954(2) 0.61720(2) 0.38413(2) 0.01116(3) Uani 1 1 d . . . . .
Pd2 Pd 0.69062(2) 0.64118(2) 0.40496(2) 0.01265(3) Uani 1 1 d . . . . .
P1 P 0.40767(3) 0.50969(3) 0.34913(2) 0.01157(9) Uani 1 1 d . . . . .
P2 P 0.76563(3) 0.75481(3) 0.39085(2) 0.01342(9) Uani 1 1 d . . . . .
O1 O 0.60496(9) 0.54706(9) 0.41582(5) 0.0154(3) Uani 1 1 d D . . . .
H10H H 0.6116(18) 0.5012(12) 0.4052(9) 0.023 Uiso 1 1 d D U . . .
O2 O 0.57774(9) 0.70889(9) 0.41604(5) 0.0146(3) Uani 1 1 d D . . . .
H20H H 0.5660(17) 0.7547(12) 0.4045(9) 0.022 Uiso 1 1 d D U . . .
O3 O 0.27593(10) 0.26589(9) 0.32249(6) 0.0206(3) Uani 1 1 d . . . . .
O4 O 0.58361(10) 0.31250(10) 0.37615(6) 0.0240(3) Uani 1 1 d . . . . .
O5 O 0.56924(10) 0.92663(9) 0.38119(6) 0.0188(3) Uani 1 1 d . . . . .
O6 O 0.86827(10) 1.02026(10) 0.39900(6) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.39437(12) 0.70166(12) 0.36212(7) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.34951(13) 0.74030(13) 0.39462(8) 0.0171(4) Uani 1 1 d . . . . .
C3 C 0.29042(14) 0.80626(14) 0.37892(9) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.260295 0.831962 0.400943 0.027 Uiso 1 1 calc R U . . .
C4 C 0.27481(15) 0.83492(14) 0.33222(9) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.233946 0.879170 0.322211 0.028 Uiso 1 1 calc R U . . .
C5 C 0.31974(15) 0.79804(13) 0.30027(8) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.310259 0.817326 0.268185 0.026 Uiso 1 1 calc R U . . .
C6 C 0.37866(14) 0.73280(13) 0.31529(8) 0.0179(4) Uani 1 1 d . . . . .
H6 H 0.409329 0.708491 0.293069 0.022 Uiso 1 1 calc R U . . .
C7 C 0.36536(15) 0.71417(14) 0.44631(8) 0.0218(4) Uani 1 1 d . . . . .
H7A H 0.345267 0.656697 0.448298 0.033 Uiso 1 1 calc R U . . .
H7B H 0.331672 0.750722 0.463525 0.033 Uiso 1 1 calc R U . . .
H7C H 0.429442 0.718102 0.460755 0.033 Uiso 1 1 calc R U . . .
C8 C 0.28614(12) 0.52664(12) 0.32630(7) 0.0132(3) Uani 1 1 d . . . . .
H8 H 0.280281 0.577504 0.305781 0.016 Uiso 1 1 calc R U . . .
C9 C 0.23692(13) 0.45646(13) 0.29474(8) 0.0174(4) Uani 1 1 d . . . . .
H9A H 0.268265 0.444249 0.268572 0.021 Uiso 1 1 calc R U . . .
H9B H 0.237536 0.405451 0.314158 0.021 Uiso 1 1 calc R U . . .
C10 C 0.13965(14) 0.48166(14) 0.27343(8) 0.0210(4) Uani 1 1 d . . . . .
H10A H 0.139220 0.530039 0.252004 0.025 Uiso 1 1 calc R U . . .
H10B H 0.108475 0.435186 0.254086 0.025 Uiso 1 1 calc R U . . .
C11 C 0.09002(14) 0.50378(15) 0.31252(9) 0.0246(5) Uani 1 1 d . . . . .
H11A H 0.083153 0.453249 0.331158 0.029 Uiso 1 1 calc R U . . .
H11B H 0.029351 0.524261 0.297668 0.029 Uiso 1 1 calc R U . . .
C12 C 0.13936(14) 0.57002(15) 0.34614(8) 0.0221(4) Uani 1 1 d . . . . .
H12A H 0.108102 0.578848 0.372723 0.027 Uiso 1 1 calc R U . . .
H12B H 0.138304 0.623099 0.328532 0.027 Uiso 1 1 calc R U . . .
C13 C 0.23672(13) 0.54512(14) 0.36667(8) 0.0183(4) Uani 1 1 d . . . . .
H13A H 0.237967 0.495203 0.387035 0.022 Uiso 1 1 calc R U . . .
H13B H 0.267629 0.590703 0.386922 0.022 Uiso 1 1 calc R U . . .
C14 C 0.45052(13) 0.47349(12) 0.29654(7) 0.0145(3) Uani 1 1 d . . . . .
H14 H 0.427454 0.416068 0.288143 0.017 Uiso 1 1 calc R U . . .
C15 C 0.55352(14) 0.47074(14) 0.30833(8) 0.0195(4) Uani 1 1 d . . . . .
H15A H 0.577181 0.527221 0.316973 0.023 Uiso 1 1 calc R U . . .
H15B H 0.574213 0.434107 0.336310 0.023 Uiso 1 1 calc R U . . .
C16 C 0.59062(15) 0.43864(14) 0.26594(9) 0.0241(5) Uani 1 1 d . . . . .
H16A H 0.656925 0.440587 0.274194 0.029 Uiso 1 1 calc R U . . .
H16B H 0.572278 0.380046 0.259445 0.029 Uiso 1 1 calc R U . . .
C17 C 0.55680(17) 0.49017(14) 0.22152(9) 0.0258(5) Uani 1 1 d . . . . .
H17A H 0.577212 0.465014 0.194093 0.031 Uiso 1 1 calc R U . . .
H17B H 0.582255 0.546859 0.226441 0.031 Uiso 1 1 calc R U . . .
C18 C 0.45500(16) 0.49537(15) 0.21012(8) 0.0241(5) Uani 1 1 d . . . . .
H18A H 0.429601 0.439349 0.201862 0.029 Uiso 1 1 calc R U . . .
H18B H 0.434982 0.531869 0.182017 0.029 Uiso 1 1 calc R U . . .
C19 C 0.41986(15) 0.52967(13) 0.25276(8) 0.0197(4) Uani 1 1 d . . . . .
H19A H 0.442867 0.586711 0.260250 0.024 Uiso 1 1 calc R U . . .
H19B H 0.353579 0.532130 0.244514 0.024 Uiso 1 1 calc R U . . .
C20 C 0.41382(12) 0.42647(12) 0.39396(7) 0.0135(3) Uani 1 1 d . . . . .
C21 C 0.41559(13) 0.33912(12) 0.38904(7) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.41145(14) 0.28984(13) 0.42890(8) 0.0203(4) Uani 1 1 d . . . . .
H22 H 0.411817 0.231113 0.425614 0.024 Uiso 1 1 calc R U . . .
C23 C 0.40687(14) 0.32313(14) 0.47255(8) 0.0213(4) Uani 1 1 d . . . . .
H23 H 0.402989 0.287813 0.498654 0.026 Uiso 1 1 calc R U . . .
C24 C 0.40796(14) 0.40835(14) 0.47817(8) 0.0203(4) Uani 1 1 d . . . . .
H24 H 0.406181 0.432241 0.508331 0.024 Uiso 1 1 calc R U . . .
C25 C 0.41167(14) 0.45858(13) 0.43935(7) 0.0175(4) Uani 1 1 d . . . . .
H25 H 0.412809 0.517146 0.443587 0.021 Uiso 1 1 calc R U . . .
C26 C 0.43006(13) 0.29310(12) 0.34602(7) 0.0157(4) Uani 1 1 d . . . . .
C27 C 0.36028(14) 0.25523(12) 0.31356(8) 0.0173(4) Uani 1 1 d . . . . .
C28 C 0.37658(15) 0.21056(13) 0.27448(8) 0.0222(4) Uani 1 1 d . . . . .
H28 H 0.328306 0.187926 0.251479 0.027 Uiso 1 1 calc R U . . .
C29 C 0.46410(16) 0.19974(14) 0.26974(9) 0.0248(5) Uani 1 1 d . . . . .
H29 H 0.475539 0.169972 0.242978 0.030 Uiso 1 1 calc R U . . .
C30 C 0.53558(15) 0.23142(14) 0.30325(9) 0.0245(5) Uani 1 1 d . . . . .
H30 H 0.595478 0.221792 0.300179 0.029 Uiso 1 1 calc R U . . .
C31 C 0.51822(14) 0.27739(13) 0.34131(8) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.21441(14) 0.19655(13) 0.31437(8) 0.0208(4) Uani 1 1 d . . . . .
H32 H 0.200703 0.181877 0.279597 0.025 Uiso 1 1 calc R U . . .
C33 C 0.25392(17) 0.12191(15) 0.34342(9) 0.0270(5) Uani 1 1 d . . . . .
H33A H 0.306481 0.102287 0.332055 0.041 Uiso 1 1 calc R U . . .
H33B H 0.209064 0.077506 0.339804 0.041 Uiso 1 1 calc R U . . .
H33C H 0.271823 0.137534 0.377228 0.041 Uiso 1 1 calc R U . . .
C34 C 0.13000(15) 0.22921(15) 0.32842(10) 0.0282(5) Uani 1 1 d . . . . .
H34A H 0.143009 0.242002 0.362703 0.042 Uiso 1 1 calc R U . . .
H34B H 0.082836 0.186923 0.321447 0.042 Uiso 1 1 calc R U . . .
H34C H 0.109822 0.279707 0.310132 0.042 Uiso 1 1 calc R U . . .
C35 C 0.66666(14) 0.26871(13) 0.39280(8) 0.0204(4) Uani 1 1 d . . . . .
H35 H 0.694897 0.255567 0.365163 0.024 Uiso 1 1 calc R U . . .
C36 C 0.6496(2) 0.18950(16) 0.41761(10) 0.0344(6) Uani 1 1 d . . . . .
H36A H 0.618856 0.202512 0.443509 0.052 Uiso 1 1 calc R U . . .
H36B H 0.706796 0.162143 0.430903 0.052 Uiso 1 1 calc R U . . .
H36C H 0.612021 0.152393 0.394529 0.052 Uiso 1 1 calc R U . . .
C37 C 0.72471(17) 0.32984(16) 0.42602(11) 0.0331(6) Uani 1 1 d . . . . .
H37A H 0.734017 0.379718 0.408021 0.050 Uiso 1 1 calc R U . . .
H37B H 0.782746 0.304160 0.439572 0.050 Uiso 1 1 calc R U . . .
H37C H 0.694902 0.345164 0.451927 0.050 Uiso 1 1 calc R U . . .
C38 C 0.78964(13) 0.56183(12) 0.40069(8) 0.0189(4) Uani 1 1 d . . . . .
C39 C 0.84031(14) 0.52448(13) 0.44228(9) 0.0223(4) Uani 1 1 d . . . . .
C40 C 0.90872(15) 0.46819(15) 0.43820(11) 0.0305(6) Uani 1 1 d . . . . .
H40 H 0.944845 0.445015 0.466341 0.037 Uiso 1 1 calc R U . . .
C41 C 0.92440(17) 0.44592(16) 0.39398(12) 0.0357(6) Uani 1 1 d . . . . .
H41 H 0.971671 0.408556 0.392051 0.043 Uiso 1 1 calc R U . . .
C42 C 0.87160(18) 0.47779(15) 0.35265(11) 0.0332(6) Uani 1 1 d . . . . .
H42 H 0.880343 0.460525 0.322207 0.040 Uiso 1 1 calc R U . . .
C43 C 0.80522(16) 0.53569(14) 0.35610(9) 0.0245(5) Uani 1 1 d . . . . .
H43 H 0.769525 0.558123 0.327606 0.029 Uiso 1 1 calc R U . . .
C44 C 0.82118(16) 0.54033(15) 0.49087(9) 0.0280(5) Uani 1 1 d . . . . .
H44A H 0.823998 0.600165 0.497373 0.042 Uiso 1 1 calc R U . . .
H44B H 0.865816 0.511585 0.515173 0.042 Uiso 1 1 calc R U . . .
H44C H 0.761219 0.519589 0.491772 0.042 Uiso 1 1 calc R U . . .
C45 C 0.88911(13) 0.74788(12) 0.39830(7) 0.0157(4) Uani 1 1 d . . . . .
H45 H 0.901055 0.700897 0.377633 0.019 Uiso 1 1 calc R U . . .
C46 C 0.93601(13) 0.72578(14) 0.44996(8) 0.0195(4) Uani 1 1 d . . . . .
H46A H 0.929228 0.772329 0.471543 0.023 Uiso 1 1 calc R U . . .
H46B H 0.907378 0.676011 0.460532 0.023 Uiso 1 1 calc R U . . .
C47 C 1.03551(15) 0.70865(16) 0.45310(10) 0.0285(5) Uani 1 1 d . . . . .
H47A H 1.042148 0.659092 0.433643 0.034 Uiso 1 1 calc R U . . .
H47B H 1.064859 0.696608 0.486733 0.034 Uiso 1 1 calc R U . . .
C48 C 1.08174(16) 0.78284(19) 0.43523(11) 0.0362(6) Uani 1 1 d . . . . .
H48A H 1.082313 0.830333 0.457301 0.043 Uiso 1 1 calc R U . . .
H48B H 1.144658 0.768166 0.435124 0.043 Uiso 1 1 calc R U . . .
C49 C 1.03379(15) 0.80828(18) 0.38485(10) 0.0314(6) Uani 1 1 d . . . . .
H49A H 1.040064 0.763418 0.362098 0.038 Uiso 1 1 calc R U . . .
H49B H 1.062374 0.858898 0.375266 0.038 Uiso 1 1 calc R U . . .
C50 C 0.93388(14) 0.82531(14) 0.38212(9) 0.0221(4) Uani 1 1 d . . . . .
H50A H 0.904248 0.839726 0.348864 0.027 Uiso 1 1 calc R U . . .
H50B H 0.927151 0.872974 0.402963 0.027 Uiso 1 1 calc R U . . .
C51 C 0.72402(13) 0.79173(12) 0.32832(7) 0.0151(4) Uani 1 1 d . . . . .
H51 H 0.741224 0.851356 0.326247 0.018 Uiso 1 1 calc R U . . .
C52 C 0.62146(13) 0.78448(13) 0.31390(7) 0.0165(4) Uani 1 1 d . . . . .
H52A H 0.603846 0.725881 0.317049 0.020 Uiso 1 1 calc R U . . .
H52B H 0.594245 0.818351 0.335974 0.020 Uiso 1 1 calc R U . . .
C53 C 0.58519(15) 0.81358(14) 0.26245(8) 0.0205(4) Uani 1 1 d . . . . .
H53A H 0.519332 0.806234 0.254310 0.025 Uiso 1 1 calc R U . . .
H53B H 0.598206 0.873474 0.259902 0.025 Uiso 1 1 calc R U . . .
C54 C 0.62708(15) 0.76500(14) 0.22699(8) 0.0224(4) Uani 1 1 d . . . . .
H54A H 0.607979 0.706171 0.226510 0.027 Uiso 1 1 calc R U . . .
H54B H 0.606182 0.788115 0.194441 0.027 Uiso 1 1 calc R U . . .
C55 C 0.72898(15) 0.77002(14) 0.24107(8) 0.0225(4) Uani 1 1 d . . . . .
H55A H 0.748030 0.828131 0.237751 0.027 Uiso 1 1 calc R U . . .
H55B H 0.755136 0.735166 0.218995 0.027 Uiso 1 1 calc R U . . .
C56 C 0.76498(15) 0.74083(14) 0.29266(8) 0.0207(4) Uani 1 1 d . . . . .
H56A H 0.831009 0.746756 0.300683 0.025 Uiso 1 1 calc R U . . .
H56B H 0.750442 0.681324 0.295426 0.025 Uiso 1 1 calc R U . . .
C57 C 0.75232(12) 0.83380(12) 0.43621(7) 0.0143(3) Uani 1 1 d . . . . .
C58 C 0.74482(13) 0.92112(12) 0.43335(7) 0.0147(4) Uani 1 1 d . . . . .
C59 C 0.75017(14) 0.96713(13) 0.47536(8) 0.0193(4) Uani 1 1 d . . . . .
H59 H 0.748402 1.026064 0.473500 0.023 Uiso 1 1 calc R U . . .
C60 C 0.75799(15) 0.92926(15) 0.51973(8) 0.0229(4) Uani 1 1 d . . . . .
H60 H 0.761881 0.961752 0.547829 0.027 Uiso 1 1 calc R U . . .
C61 C 0.76001(15) 0.84313(14) 0.52228(8) 0.0216(4) Uani 1 1 d . . . . .
H61 H 0.762742 0.816029 0.552066 0.026 Uiso 1 1 calc R U . . .
C62 C 0.75804(14) 0.79694(13) 0.48133(7) 0.0176(4) Uani 1 1 d . . . . .
H62 H 0.760651 0.738087 0.483766 0.021 Uiso 1 1 calc R U . . .
C63 C 0.72174(13) 0.96898(12) 0.38753(7) 0.0141(3) Uani 1 1 d . . . . .
C64 C 0.63226(13) 0.97036(12) 0.36274(7) 0.0159(4) Uani 1 1 d . . . . .
C65 C 0.60646(14) 1.01228(13) 0.31951(8) 0.0202(4) Uani 1 1 d . . . . .
H65 H 0.545916 1.010921 0.302384 0.024 Uiso 1 1 calc R U . . .
C66 C 0.67050(15) 1.05610(13) 0.30178(8) 0.0209(4) Uani 1 1 d . . . . .
H66 H 0.654017 1.083041 0.271628 0.025 Uiso 1 1 calc R U . . .
C67 C 0.75835(14) 1.06119(13) 0.32743(8) 0.0187(4) Uani 1 1 d . . . . .
H67 H 0.800935 1.093479 0.315536 0.022 Uiso 1 1 calc R U . . .
C68 C 0.78393(13) 1.01883(12) 0.37068(8) 0.0164(4) Uani 1 1 d . . . . .
C69 C 0.53189(15) 0.97135(13) 0.41705(9) 0.0216(4) Uani 1 1 d . . . . .
H69 H 0.578315 1.009855 0.435225 0.026 Uiso 1 1 calc R U . . .
C70 C 0.50936(16) 0.90635(15) 0.45073(9) 0.0267(5) Uani 1 1 d . . . . .
H70A H 0.466325 0.866721 0.432696 0.040 Uiso 1 1 calc R U . . .
H70B H 0.483053 0.933279 0.475246 0.040 Uiso 1 1 calc R U . . .
H70C H 0.564076 0.876861 0.466102 0.040 Uiso 1 1 calc R U . . .
C71 C 0.45113(16) 1.02124(16) 0.39248(10) 0.0309(5) Uani 1 1 d . . . . .
H71A H 0.469188 1.061127 0.370411 0.046 Uiso 1 1 calc R U . . .
H71B H 0.426357 1.051225 0.416555 0.046 Uiso 1 1 calc R U . . .
H71C H 0.405554 0.983684 0.374581 0.046 Uiso 1 1 calc R U . . .
C72 C 0.93056(14) 1.08483(14) 0.39284(9) 0.0227(4) Uani 1 1 d . . . . .
H72 H 0.933690 1.088372 0.358315 0.027 Uiso 1 1 calc R U . . .
C73 C 1.02000(16) 1.05645(18) 0.42185(11) 0.0356(6) Uani 1 1 d . . . . .
H73A H 1.017169 1.053436 0.455728 0.053 Uiso 1 1 calc R U . . .
H73B H 1.066597 1.096054 0.417847 0.053 Uiso 1 1 calc R U . . .
H73C H 1.034271 1.001432 0.410810 0.053 Uiso 1 1 calc R U . . .
C74 C 0.90263(19) 1.16782(17) 0.40921(11) 0.0370(6) Uani 1 1 d . . . . .
H74A H 0.844182 1.183425 0.389642 0.056 Uiso 1 1 calc R U . . .
H74B H 0.947205 1.209923 0.405781 0.056 Uiso 1 1 calc R U . . .
H74C H 0.898333 1.164100 0.442855 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.9917(19) . ?
Pd1 O2 2.0740(14) . ?
Pd1 O1 2.1267(14) . ?
Pd1 P1 2.2420(5) . ?
Pd1 Pd2 3.0256(3) . ?
Pd2 C38 2.003(2) . ?
Pd2 O1 2.0675(14) . ?
Pd2 O2 2.1192(14) . ?
Pd2 P2 2.2396(5) . ?
P1 C20 1.842(2) . ?
P1 C8 1.8519(19) . ?
P1 C14 1.857(2) . ?
P2 C45 1.855(2) . ?
P2 C57 1.858(2) . ?
P2 C51 1.863(2) . ?
O1 H10H 0.812(16) . ?
O2 H20H 0.813(16) . ?
O3 C27 1.376(3) . ?
O3 C32 1.445(3) . ?
O4 C31 1.373(3) . ?
O4 C35 1.441(3) . ?
O5 C64 1.384(3) . ?
O5 C69 1.464(3) . ?
O6 C68 1.368(2) . ?
O6 C72 1.445(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.404(3) . ?
C2 C7 1.506(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.537(3) . ?
C8 C9 1.538(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.535(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.534(3) . ?
C14 C15 1.537(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.535(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.404(3) . ?
C20 C21 1.414(3) . ?
C21 C22 1.401(3) . ?
C21 C26 1.492(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C31 1.404(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.511(3) . ?
C32 C34 1.523(3) . ?
C32 H32 1.0000 . ?
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 C36 1.508(3) . ?
C35 C37 1.516(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.408(3) . ?
C38 C43 1.410(3) . ?
C39 C40 1.406(3) . ?
C39 C44 1.501(4) . ?
C40 C41 1.383(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.539(3) . ?
C45 C46 1.540(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.528(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.527(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.536(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.537(3) . ?
C51 C56 1.540(3) . ?
C51 H51 1.0000 . ?
C52 C53 1.531(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.525(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.534(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.406(3) . ?
C57 C58 1.411(3) . ?
C58 C59 1.399(3) . ?
C58 C63 1.496(3) . ?
C59 C60 1.390(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.399(3) . ?
C63 C68 1.404(3) . ?
C64 C65 1.390(3) . ?
C65 C66 1.386(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(3) . ?
C67 H67 0.9500 . ?
C69 C70 1.511(3) . ?
C69 C71 1.514(3) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.507(4) . ?
C72 C73 1.510(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 O2 90.89(7) . . ?
C1 Pd1 O1 168.48(7) . . ?
O2 Pd1 O1 77.78(5) . . ?
C1 Pd1 P1 94.90(6) . . ?
O2 Pd1 P1 173.63(4) . . ?
O1 Pd1 P1 96.52(4) . . ?
C1 Pd1 Pd2 128.10(5) . . ?
O2 Pd1 Pd2 44.41(4) . . ?
O1 Pd1 Pd2 43.06(4) . . ?
P1 Pd1 Pd2 129.246(14) . . ?
C38 Pd2 O1 92.98(7) . . ?
C38 Pd2 O2 170.29(7) . . ?
O1 Pd2 O2 78.09(6) . . ?
C38 Pd2 P2 95.05(6) . . ?
O1 Pd2 P2 171.67(4) . . ?
O2 Pd2 P2 94.04(4) . . ?
C38 Pd2 Pd1 130.87(6) . . ?
O1 Pd2 Pd1 44.61(4) . . ?
O2 Pd2 Pd1 43.23(4) . . ?
P2 Pd2 Pd1 127.235(14) . . ?
C20 P1 C8 104.57(9) . . ?
C20 P1 C14 111.14(9) . . ?
C8 P1 C14 105.06(9) . . ?
C20 P1 Pd1 108.02(6) . . ?
C8 P1 Pd1 117.76(6) . . ?
C14 P1 Pd1 110.15(6) . . ?
C45 P2 C57 102.72(9) . . ?
C45 P2 C51 105.09(9) . . ?
C57 P2 C51 112.72(9) . . ?
C45 P2 Pd2 118.44(7) . . ?
C57 P2 Pd2 107.27(7) . . ?
C51 P2 Pd2 110.51(6) . . ?
Pd2 O1 Pd1 92.32(6) . . ?
Pd2 O1 H10H 118.5(19) . . ?
Pd1 O1 H10H 118.7(19) . . ?
Pd1 O2 Pd2 92.36(6) . . ?
Pd1 O2 H20H 113.6(19) . . ?
Pd2 O2 H20H 121.4(19) . . ?
C27 O3 C32 118.42(16) . . ?
C31 O4 C35 119.45(16) . . ?
C64 O5 C69 115.02(15) . . ?
C68 O6 C72 120.09(17) . . ?
C6 C1 C2 117.59(18) . . ?
C6 C1 Pd1 120.74(15) . . ?
C2 C1 Pd1 121.10(15) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 118.90(19) . . ?
C1 C2 C7 121.62(18) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.2(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 109.03(16) . . ?
C13 C8 P1 112.26(13) . . ?
C9 C8 P1 115.26(13) . . ?
C13 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
P1 C8 H8 106.6 . . ?
C10 C9 C8 110.47(16) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.19(18) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.77(18) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 111.62(18) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C8 110.75(17) . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C19 C14 C15 108.45(17) . . ?
C19 C14 P1 112.14(13) . . ?
C15 C14 P1 110.59(14) . . ?
C19 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
P1 C14 H14 108.5 . . ?
C16 C15 C14 111.67(18) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.20(18) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.16(19) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.30(19) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C18 109.79(17) . . ?
C14 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C25 C20 C21 117.56(18) . . ?
C25 C20 P1 111.58(14) . . ?
C21 C20 P1 130.77(15) . . ?
C22 C21 C20 118.49(19) . . ?
C22 C21 C26 115.47(18) . . ?
C20 C21 C26 125.80(18) . . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C20 122.6(2) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
C27 C26 C31 118.02(19) . . ?
C27 C26 C21 122.62(19) . . ?
C31 C26 C21 118.78(18) . . ?
O3 C27 C28 123.12(18) . . ?
O3 C27 C26 115.77(18) . . ?
C28 C27 C26 121.1(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 119.0(2) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
O4 C31 C30 123.9(2) . . ?
O4 C31 C26 114.86(19) . . ?
C30 C31 C26 121.2(2) . . ?
O3 C32 C33 110.83(17) . . ?
O3 C32 C34 104.40(18) . . ?
C33 C32 C34 113.0(2) . . ?
O3 C32 H32 109.5 . . ?
C33 C32 H32 109.5 . . ?
C34 C32 H32 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 C36 109.93(19) . . ?
O4 C35 C37 104.24(17) . . ?
C36 C35 C37 113.0(2) . . ?
O4 C35 H35 109.8 . . ?
C36 C35 H35 109.8 . . ?
C37 C35 H35 109.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 117.9(2) . . ?
C39 C38 Pd2 120.46(17) . . ?
C43 C38 Pd2 121.34(17) . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 C44 118.7(2) . . ?
C38 C39 C44 121.9(2) . . ?
C41 C40 C39 121.3(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C38 121.8(2) . . ?
C42 C43 H43 119.1 . . ?
C38 C43 H43 119.1 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 109.24(17) . . ?
C50 C45 P2 114.98(14) . . ?
C46 C45 P2 112.21(14) . . ?
C50 C45 H45 106.6 . . ?
C46 C45 H45 106.6 . . ?
P2 C45 H45 106.6 . . ?
C47 C46 C45 110.60(18) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.31(19) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C49 C48 C47 111.2(2) . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C50 111.6(2) . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C45 109.88(18) . . ?
C49 C50 H50A 109.7 . . ?
C45 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C45 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C56 108.42(17) . . ?
C52 C51 P2 110.70(14) . . ?
C56 C51 P2 111.22(14) . . ?
C52 C51 H51 108.8 . . ?
C56 C51 H51 108.8 . . ?
P2 C51 H51 108.8 . . ?
C53 C52 C51 111.99(17) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 111.41(18) . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 110.25(18) . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C56 112.02(19) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C51 111.14(17) . . ?
C55 C56 H56A 109.4 . . ?
C51 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C51 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C62 C57 C58 117.51(19) . . ?
C62 C57 P2 110.94(15) . . ?
C58 C57 P2 131.35(16) . . ?
C59 C58 C57 119.23(19) . . ?
C59 C58 C63 116.07(18) . . ?
C57 C58 C63 124.38(18) . . ?
C60 C59 C58 122.0(2) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C61 C60 C59 118.9(2) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C62 C61 C60 119.8(2) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C57 122.46(19) . . ?
C61 C62 H62 118.8 . . ?
C57 C62 H62 118.8 . . ?
C64 C63 C68 118.40(18) . . ?
C64 C63 C58 118.35(17) . . ?
C68 C63 C58 122.96(17) . . ?
O5 C64 C65 119.82(18) . . ?
O5 C64 C63 118.80(18) . . ?
C65 C64 C63 121.34(19) . . ?
C66 C65 C64 118.92(19) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C67 121.0(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C68 119.8(2) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
O6 C68 C67 124.62(19) . . ?
O6 C68 C63 115.26(18) . . ?
C67 C68 C63 120.11(18) . . ?
O5 C69 C70 106.35(17) . . ?
O5 C69 C71 109.63(19) . . ?
C70 C69 C71 112.9(2) . . ?
O5 C69 H69 109.3 . . ?
C70 C69 H69 109.3 . . ?
C71 C69 H69 109.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O6 C72 C74 111.3(2) . . ?
O6 C72 C73 104.92(19) . . ?
C74 C72 C73 112.3(2) . . ?
O6 C72 H72 109.4 . . ?
C74 C72 H72 109.4 . . ?
C73 C72 H72 109.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(3) . . . . ?
Pd1 C1 C2 C3 172.62(15) . . . . ?
C6 C1 C2 C7 -176.96(18) . . . . ?
Pd1 C1 C2 C7 -5.6(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C7 C2 C3 C4 178.1(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
Pd1 C1 C6 C5 -172.88(16) . . . . ?
C20 P1 C8 C13 54.77(16) . . . . ?
C14 P1 C8 C13 171.89(14) . . . . ?
Pd1 P1 C8 C13 -65.10(15) . . . . ?
C20 P1 C8 C9 -70.88(16) . . . . ?
C14 P1 C8 C9 46.24(17) . . . . ?
Pd1 P1 C8 C9 169.26(12) . . . . ?
C13 C8 C9 C10 59.1(2) . . . . ?
P1 C8 C9 C10 -173.62(14) . . . . ?
C8 C9 C10 C11 -57.3(2) . . . . ?
C9 C10 C11 C12 54.2(2) . . . . ?
C10 C11 C12 C13 -53.7(3) . . . . ?
C11 C12 C13 C8 56.1(2) . . . . ?
C9 C8 C13 C12 -58.5(2) . . . . ?
P1 C8 C13 C12 172.52(14) . . . . ?
C20 P1 C14 C19 161.98(14) . . . . ?
C8 P1 C14 C19 49.44(16) . . . . ?
Pd1 P1 C14 C19 -78.33(15) . . . . ?
C20 P1 C14 C15 -76.83(15) . . . . ?
C8 P1 C14 C15 170.63(14) . . . . ?
Pd1 P1 C14 C15 42.86(15) . . . . ?
C19 C14 C15 C16 -58.3(2) . . . . ?
P1 C14 C15 C16 178.36(15) . . . . ?
C14 C15 C16 C17 56.0(2) . . . . ?
C15 C16 C17 C18 -53.9(2) . . . . ?
C16 C17 C18 C19 56.0(2) . . . . ?
C15 C14 C19 C18 59.2(2) . . . . ?
P1 C14 C19 C18 -178.40(15) . . . . ?
C17 C18 C19 C14 -59.0(2) . . . . ?
C8 P1 C20 C25 -87.50(15) . . . . ?
C14 P1 C20 C25 159.65(14) . . . . ?
Pd1 P1 C20 C25 38.70(15) . . . . ?
C8 P1 C20 C21 88.9(2) . . . . ?
C14 P1 C20 C21 -24.0(2) . . . . ?
Pd1 P1 C20 C21 -144.90(17) . . . . ?
C25 C20 C21 C22 2.5(3) . . . . ?
P1 C20 C21 C22 -173.69(16) . . . . ?
C25 C20 C21 C26 -171.43(18) . . . . ?
P1 C20 C21 C26 12.3(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C26 C21 C22 C23 173.76(19) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C21 C20 C25 C24 -2.4(3) . . . . ?
P1 C20 C25 C24 174.52(17) . . . . ?
C22 C21 C26 C27 82.6(2) . . . . ?
C20 C21 C26 C27 -103.3(2) . . . . ?
C22 C21 C26 C31 -88.5(2) . . . . ?
C20 C21 C26 C31 85.6(3) . . . . ?
C32 O3 C27 C28 39.8(3) . . . . ?
C32 O3 C27 C26 -140.98(19) . . . . ?
C31 C26 C27 O3 173.82(18) . . . . ?
C21 C26 C27 O3 2.7(3) . . . . ?
C31 C26 C27 C28 -6.9(3) . . . . ?
C21 C26 C27 C28 -178.05(19) . . . . ?
O3 C27 C28 C29 -176.9(2) . . . . ?
C26 C27 C28 C29 3.9(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -2.3(4) . . . . ?
C35 O4 C31 C30 -37.0(3) . . . . ?
C35 O4 C31 C26 144.7(2) . . . . ?
C29 C30 C31 O4 -179.1(2) . . . . ?
C29 C30 C31 C26 -0.8(3) . . . . ?
C27 C26 C31 O4 -176.20(18) . . . . ?
C21 C26 C31 O4 -4.7(3) . . . . ?
C27 C26 C31 C30 5.4(3) . . . . ?
C21 C26 C31 C30 176.8(2) . . . . ?
C27 O3 C32 C33 57.1(3) . . . . ?
C27 O3 C32 C34 179.08(18) . . . . ?
C31 O4 C35 C36 -65.0(3) . . . . ?
C31 O4 C35 C37 173.6(2) . . . . ?
C43 C38 C39 C40 5.1(3) . . . . ?
Pd2 C38 C39 C40 179.20(16) . . . . ?
C43 C38 C39 C44 -172.5(2) . . . . ?
Pd2 C38 C39 C44 1.7(3) . . . . ?
C38 C39 C40 C41 -3.0(3) . . . . ?
C44 C39 C40 C41 174.6(2) . . . . ?
C39 C40 C41 C42 -1.1(4) . . . . ?
C40 C41 C42 C43 3.1(4) . . . . ?
C41 C42 C43 C38 -0.9(4) . . . . ?
C39 C38 C43 C42 -3.2(3) . . . . ?
Pd2 C38 C43 C42 -177.30(18) . . . . ?
C57 P2 C45 C50 -69.08(17) . . . . ?
C51 P2 C45 C50 49.02(18) . . . . ?
Pd2 P2 C45 C50 172.99(13) . . . . ?
C57 P2 C45 C46 56.58(16) . . . . ?
C51 P2 C45 C46 174.68(14) . . . . ?
Pd2 P2 C45 C46 -61.35(16) . . . . ?
C50 C45 C46 C47 -59.2(2) . . . . ?
P2 C45 C46 C47 172.03(16) . . . . ?
C45 C46 C47 C48 57.0(3) . . . . ?
C46 C47 C48 C49 -54.3(3) . . . . ?
C47 C48 C49 C50 54.7(3) . . . . ?
C48 C49 C50 C45 -57.4(3) . . . . ?
C46 C45 C50 C49 59.1(2) . . . . ?
P2 C45 C50 C49 -173.75(17) . . . . ?
C45 P2 C51 C52 169.14(14) . . . . ?
C57 P2 C51 C52 -79.74(15) . . . . ?
Pd2 P2 C51 C52 40.27(15) . . . . ?
C45 P2 C51 C56 48.54(16) . . . . ?
C57 P2 C51 C56 159.65(14) . . . . ?
Pd2 P2 C51 C56 -80.33(14) . . . . ?
C56 C51 C52 C53 -57.2(2) . . . . ?
P2 C51 C52 C53 -179.44(14) . . . . ?
C51 C52 C53 C54 57.3(2) . . . . ?
C52 C53 C54 C55 -54.7(2) . . . . ?
C53 C54 C55 C56 55.2(2) . . . . ?
C54 C55 C56 C51 -57.3(2) . . . . ?
C52 C51 C56 C55 56.8(2) . . . . ?
P2 C51 C56 C55 178.70(15) . . . . ?
C45 P2 C57 C62 -85.41(15) . . . . ?
C51 P2 C57 C62 162.01(14) . . . . ?
Pd2 P2 C57 C62 40.15(15) . . . . ?
C45 P2 C57 C58 89.1(2) . . . . ?
C51 P2 C57 C58 -23.4(2) . . . . ?
Pd2 P2 C57 C58 -145.29(17) . . . . ?
C62 C57 C58 C59 4.8(3) . . . . ?
P2 C57 C58 C59 -169.51(16) . . . . ?
C62 C57 C58 C63 -168.53(18) . . . . ?
P2 C57 C58 C63 17.2(3) . . . . ?
C57 C58 C59 C60 -3.4(3) . . . . ?
C63 C58 C59 C60 170.41(19) . . . . ?
C58 C59 C60 C61 -0.4(3) . . . . ?
C59 C60 C61 C62 2.7(3) . . . . ?
C60 C61 C62 C57 -1.2(3) . . . . ?
C58 C57 C62 C61 -2.6(3) . . . . ?
P2 C57 C62 C61 172.84(17) . . . . ?
C59 C58 C63 C64 -96.6(2) . . . . ?
C57 C58 C63 C64 76.9(3) . . . . ?
C59 C58 C63 C68 77.2(3) . . . . ?
C57 C58 C63 C68 -109.3(2) . . . . ?
C69 O5 C64 C65 -96.9(2) . . . . ?
C69 O5 C64 C63 85.1(2) . . . . ?
C68 C63 C64 O5 -174.94(18) . . . . ?
C58 C63 C64 O5 -0.9(3) . . . . ?
C68 C63 C64 C65 7.2(3) . . . . ?
C58 C63 C64 C65 -178.75(19) . . . . ?
O5 C64 C65 C66 179.63(19) . . . . ?
C63 C64 C65 C66 -2.5(3) . . . . ?
C64 C65 C66 C67 -2.6(3) . . . . ?
C65 C66 C67 C68 2.8(3) . . . . ?
C72 O6 C68 C67 17.9(3) . . . . ?
C72 O6 C68 C63 -163.34(19) . . . . ?
C66 C67 C68 O6 -179.3(2) . . . . ?
C66 C67 C68 C63 2.0(3) . . . . ?
C64 C63 C68 O6 174.32(18) . . . . ?
C58 C63 C68 O6 0.6(3) . . . . ?
C64 C63 C68 C67 -6.9(3) . . . . ?
C58 C63 C68 C67 179.35(19) . . . . ?
C64 O5 C69 C70 -149.26(18) . . . . ?
C64 O5 C69 C71 88.3(2) . . . . ?
C68 O6 C72 C74 70.0(3) . . . . ?
C68 O6 C72 C73 -168.3(2) . . . . ?

_refine_diff_density_max         3.422
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.111



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
