# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_221107_npdtczbo_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dpqg9
_database_code_depnum_ccdc_archive 'CCDC 2225411'
loop_
_audit_author_name
_audit_author_address
'Xiaoyong Chang'
;Department of Chemistry, Southern University of Science and Technology,
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H58 B N5 O2 Pd'
_chemical_formula_sum            'C58 H58 B N5 O2 Pd'
_chemical_formula_weight         974.30
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.5254(7)
_cell_length_b                   12.2270(6)
_cell_length_c                   15.1800(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.344(2)
_cell_angle_gamma                90
_cell_volume                     2483.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      49.578
_cell_measurement_theta_min      2.873
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0901 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.8664.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24745
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.391
_diffrn_reflns_theta_min         2.873
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                8875
_reflns_number_total             10357
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 3224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C33-C36 \\sim C33-C36A
 with sigma of 0.02
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C33-C35 \\sim C33-C35A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C34A \\sim C35A \\sim C36A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C15 \\sim C16 \\sim C16A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
4. Others
 Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C22(H22),
 C23(H23), C25(H25), C30(H30), C32(H32), C42(H42), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C55(H55), C56(H56), C57(H57), C58(H58)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C16(H16A,H16B,H16C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C16A(H16D,H16E,H16F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
 C36A(H36D,H36E,H36F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.63980(2) 0.52081(4) 0.39956(2) 0.02548(10) Uani 1 1 d . . . . .
O1 O 0.7632(3) 0.2277(4) 0.4453(3) 0.0391(10) Uani 1 1 d . . . . .
O2 O 1.0006(2) 0.5161(6) 0.5257(2) 0.0432(9) Uani 1 1 d . . . . .
N1 N 0.7686(4) 0.7433(5) 0.4224(4) 0.0381(14) Uani 1 1 d . . . . .
N2 N 0.7605(4) 0.6441(5) 0.5380(3) 0.0420(14) Uani 1 1 d . . . . .
N3 N 0.5580(4) 0.3412(5) 0.4916(4) 0.0472(15) Uani 1 1 d . . . . .
N4 N 0.5082(4) 0.3050(5) 0.3544(4) 0.0439(14) Uani 1 1 d . . . . .
N5 N 0.6295(3) 0.5478(3) 0.2618(2) 0.0220(12) Uani 1 1 d . . . . .
C1 C 0.7278(4) 0.6502(5) 0.4475(4) 0.0307(13) Uani 1 1 d . . . . .
C2 C 0.8252(6) 0.7941(7) 0.4938(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.860653 0.860960 0.492131 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8212(6) 0.7324(7) 0.5655(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.853646 0.746282 0.624227 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7234(4) 0.5554(5) 0.5837(4) 0.0373(17) Uani 1 1 d . . . . .
C5 C 0.6589(4) 0.4919(5) 0.5274(3) 0.0340(18) Uani 1 1 d . . . . .
C6 C 0.6159(5) 0.4016(6) 0.5609(4) 0.0420(16) Uani 1 1 d . . . . .
C7 C 0.6354(6) 0.3759(7) 0.6509(4) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.604879 0.314377 0.674055 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6991(6) 0.4407(8) 0.7047(5) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.712515 0.423116 0.766268 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7459(5) 0.5319(11) 0.6742(4) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.790890 0.575825 0.713168 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5581(4) 0.3812(5) 0.4061(4) 0.0351(14) Uani 1 1 d . . . . .
C11 C 0.4767(5) 0.2206(6) 0.4061(5) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.439795 0.157601 0.384426 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5074(7) 0.2441(6) 0.4903(6) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.496579 0.201765 0.540554 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7511(5) 0.7867(6) 0.3323(4) 0.0460(17) Uani 1 1 d . . . . .
H13A H 0.742706 0.724777 0.289818 0.055 Uiso 1 1 calc R U . . .
H13B H 0.810824 0.828375 0.321297 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6621(6) 0.8590(7) 0.3141(5) 0.065(2) Uani 1 1 d . . . . .
H14A H 0.671468 0.921643 0.355811 0.078 Uiso 1 1 calc R U . . .
H14B H 0.602872 0.817727 0.326974 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6405(6) 0.9029(7) 0.2207(5) 0.065(2) Uani 1 1 d D U . . .
H15A H 0.693651 0.956481 0.213509 0.078 Uiso 0.61(4) 1 calc R U P A 1
H15B H 0.648251 0.841359 0.179863 0.078 Uiso 0.61(4) 1 calc R U P A 1
H15C H 0.703793 0.920277 0.198097 0.078 Uiso 0.39(4) 1 calc R U P A 2
H15D H 0.603810 0.847750 0.180863 0.078 Uiso 0.39(4) 1 calc R U P A 2
C17 C 0.4886(5) 0.3099(6) 0.2575(4) 0.0443(17) Uani 1 1 d . . . . .
H17A H 0.505244 0.238207 0.233135 0.053 Uiso 1 1 calc R U . . .
H17B H 0.533180 0.365348 0.236548 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3823(5) 0.3378(6) 0.2217(5) 0.0526(19) Uani 1 1 d . . . . .
H18A H 0.363906 0.406995 0.249088 0.063 Uiso 1 1 calc R U . . .
H18B H 0.337850 0.279557 0.238654 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3655(6) 0.3504(8) 0.1202(6) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.377988 0.279405 0.092456 0.089 Uiso 1 1 calc R U . . .
H19B H 0.413853 0.404137 0.102649 0.089 Uiso 1 1 calc R U . . .
C20 C 0.2587(6) 0.3887(8) 0.0852(6) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.248617 0.388118 0.019925 0.128 Uiso 1 1 calc R U . . .
H20B H 0.248930 0.463005 0.106428 0.128 Uiso 1 1 calc R U . . .
H20C H 0.210555 0.339223 0.106858 0.128 Uiso 1 1 calc R U . . .
C21 C 0.5486(4) 0.5941(4) 0.2074(3) 0.0245(12) Uani 1 1 d . . . . .
C22 C 0.4538(4) 0.6151(4) 0.2280(3) 0.0263(12) Uani 1 1 d . . . . .
H22 H 0.437618 0.597722 0.285166 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3822(4) 0.6623(5) 0.1631(4) 0.0292(13) Uani 1 1 d . . . . .
H23 H 0.316616 0.675094 0.176388 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4054(4) 0.6913(5) 0.0786(4) 0.0281(13) Uani 1 1 d . . . . .
C25 C 0.4999(4) 0.6701(5) 0.0593(3) 0.0304(13) Uani 1 1 d . . . . .
H25 H 0.515795 0.687957 0.002129 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5730(4) 0.6226(5) 0.1227(3) 0.0280(13) Uani 1 1 d . . . . .
C27 C 0.6766(4) 0.5945(5) 0.1253(3) 0.0263(12) Uani 1 1 d . . . . .
C28 C 0.7064(4) 0.5466(4) 0.2102(3) 0.0246(14) Uani 1 1 d . . . . .
C29 C 0.8056(3) 0.5094(6) 0.2331(3) 0.0254(12) Uani 1 1 d . . . . .
C30 C 0.8708(3) 0.5250(7) 0.1715(3) 0.0287(10) Uani 1 1 d . . . . .
H30 H 0.938082 0.501701 0.186828 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8425(4) 0.5733(5) 0.0880(3) 0.0282(13) Uani 1 1 d . . . . .
C32 C 0.7448(4) 0.6064(5) 0.0647(3) 0.0317(14) Uani 1 1 d . . . . .
H32 H 0.723695 0.637262 0.007646 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3246(5) 0.7419(6) 0.0089(4) 0.0403(16) Uani 1 1 d D U . . .
C37 C 0.9204(4) 0.5915(5) 0.0233(4) 0.0300(13) Uani 1 1 d . . . . .
C38 C 0.9649(5) 0.7044(6) 0.0392(5) 0.0549(19) Uani 1 1 d . . . . .
H38A H 1.009889 0.719186 -0.004546 0.082 Uiso 1 1 calc R U . . .
H38B H 1.002465 0.708277 0.099346 0.082 Uiso 1 1 calc R U . . .
H38C H 0.911212 0.758874 0.032942 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8733(4) 0.5819(6) -0.0736(4) 0.0479(18) Uani 1 1 d . . . . .
H39A H 0.925392 0.587715 -0.112010 0.072 Uiso 1 1 calc R U . . .
H39B H 0.824492 0.640838 -0.088029 0.072 Uiso 1 1 calc R U . . .
H39C H 0.839633 0.511053 -0.083280 0.072 Uiso 1 1 calc R U . . .
C40 C 1.0052(4) 0.5052(8) 0.0387(4) 0.051(2) Uani 1 1 d . . . . .
H40A H 0.976137 0.431677 0.033243 0.077 Uiso 1 1 calc R U . . .
H40B H 1.042864 0.514591 0.098383 0.077 Uiso 1 1 calc R U . . .
H40C H 1.050089 0.514873 -0.005914 0.077 Uiso 1 1 calc R U . . .
C41 C 0.8387(4) 0.4580(5) 0.3207(3) 0.0296(13) Uani 1 1 d . . . . .
C42 C 0.7905(4) 0.3625(5) 0.3430(4) 0.0320(13) Uani 1 1 d . . . . .
H42 H 0.741495 0.328298 0.300684 0.038 Uiso 1 1 calc R U . . .
C43 C 0.8151(5) 0.3189(5) 0.4269(4) 0.0319(15) Uani 1 1 d . . . . .
C44 C 0.8855(4) 0.3665(5) 0.4914(3) 0.0296(13) Uani 1 1 d . . . . .
C45 C 0.9313(4) 0.4613(5) 0.4662(4) 0.0338(14) Uani 1 1 d . . . . .
C46 C 0.9119(4) 0.5055(6) 0.3824(3) 0.0322(15) Uani 1 1 d . . . . .
H46 H 0.947954 0.567598 0.366915 0.039 Uiso 1 1 calc R U . . .
C47 C 0.7810(5) 0.1766(5) 0.5278(4) 0.0376(15) Uani 1 1 d . . . . .
C48 C 0.7244(6) 0.0832(5) 0.5311(5) 0.0507(18) Uani 1 1 d . . . . .
H48 H 0.679248 0.060182 0.480725 0.061 Uiso 1 1 calc R U . . .
C49 C 0.7350(5) 0.0234(9) 0.6101(4) 0.0589(17) Uani 1 1 d . . . . .
H49 H 0.696678 -0.041117 0.614005 0.071 Uiso 1 1 calc R U . . .
C50 C 0.8012(6) 0.0579(6) 0.6827(5) 0.057(2) Uani 1 1 d . . . . .
H50 H 0.808070 0.017013 0.736470 0.068 Uiso 1 1 calc R U . . .
C51 C 0.8568(5) 0.1504(6) 0.6778(4) 0.0497(19) Uani 1 1 d . . . . .
H51 H 0.902573 0.171790 0.728401 0.060 Uiso 1 1 calc R U . . .
C52 C 0.8486(5) 0.2157(5) 0.5995(4) 0.0403(16) Uani 1 1 d . . . . .
C53 C 0.9775(4) 0.3948(6) 0.6497(4) 0.0376(16) Uani 1 1 d . . . . .
C54 C 1.0178(4) 0.4864(5) 0.6144(4) 0.0363(17) Uani 1 1 d . . . . .
C55 C 1.0808(5) 0.5605(6) 0.6659(4) 0.052(2) Uani 1 1 d . . . . .
H55 H 1.106045 0.623310 0.639823 0.062 Uiso 1 1 calc R U . . .
C56 C 1.1051(5) 0.5392(9) 0.7564(4) 0.062(3) Uani 1 1 d . . . . .
H56 H 1.148537 0.587212 0.792923 0.075 Uiso 1 1 calc R U . . .
C57 C 1.0665(6) 0.4491(7) 0.7931(5) 0.056(2) Uani 1 1 d . . . . .
H57 H 1.083791 0.435388 0.855042 0.068 Uiso 1 1 calc R U . . .
C58 C 1.0046(5) 0.3797(7) 0.7430(4) 0.053(2) Uani 1 1 d . . . . .
H58 H 0.978327 0.318786 0.770767 0.064 Uiso 1 1 calc R U . . .
B1 B 0.9061(5) 0.3226(6) 0.5868(5) 0.0361(17) Uani 1 1 d . . . . .
C16 C 0.5440(13) 0.956(2) 0.1888(13) 0.076(6) Uani 0.61(4) 1 d D U P A 1
H16A H 0.489898 0.902512 0.189301 0.114 Uiso 0.61(4) 1 calc R U P A 1
H16B H 0.544163 0.982561 0.127991 0.114 Uiso 0.61(4) 1 calc R U P A 1
H16C H 0.533768 1.017205 0.227897 0.114 Uiso 0.61(4) 1 calc R U P A 1
C34 C 0.2703(10) 0.8309(11) 0.0470(7) 0.059(4) Uani 0.641(11) 1 d D U P B 1
H34A H 0.236328 0.801546 0.094698 0.088 Uiso 0.641(11) 1 calc R U P B 1
H34B H 0.220895 0.862466 0.000392 0.088 Uiso 0.641(11) 1 calc R U P B 1
H34C H 0.317768 0.887644 0.071310 0.088 Uiso 0.641(11) 1 calc R U P B 1
C35 C 0.2449(8) 0.6518(10) -0.0234(8) 0.060(4) Uani 0.641(11) 1 d D U P B 1
H35A H 0.277762 0.589920 -0.048296 0.091 Uiso 0.641(11) 1 calc R U P B 1
H35B H 0.194004 0.682484 -0.069292 0.091 Uiso 0.641(11) 1 calc R U P B 1
H35C H 0.213251 0.626697 0.027043 0.091 Uiso 0.641(11) 1 calc R U P B 1
C36 C 0.3627(9) 0.7839(12) -0.0743(7) 0.055(4) Uani 0.641(11) 1 d D U P B 1
H36A H 0.412064 0.841787 -0.057922 0.083 Uiso 0.641(11) 1 calc R U P B 1
H36B H 0.306670 0.813230 -0.115735 0.083 Uiso 0.641(11) 1 calc R U P B 1
H36C H 0.393891 0.723710 -0.102840 0.083 Uiso 0.641(11) 1 calc R U P B 1
C16A C 0.579(2) 1.004(2) 0.223(2) 0.073(8) Uani 0.39(4) 1 d D U P A 2
H16D H 0.622088 1.065313 0.244867 0.109 Uiso 0.39(4) 1 calc R U P A 2
H16E H 0.528837 0.992328 0.262815 0.109 Uiso 0.39(4) 1 calc R U P A 2
H16F H 0.545059 1.020223 0.162908 0.109 Uiso 0.39(4) 1 calc R U P A 2
C34A C 0.2270(13) 0.756(2) 0.0425(14) 0.056(6) Uani 0.359(11) 1 d D U P B 2
H34D H 0.202846 0.684672 0.059684 0.084 Uiso 0.359(11) 1 calc R U P B 2
H34E H 0.178168 0.787978 -0.004474 0.084 Uiso 0.359(11) 1 calc R U P B 2
H34F H 0.235817 0.804685 0.094359 0.084 Uiso 0.359(11) 1 calc R U P B 2
C35A C 0.326(2) 0.691(3) -0.0810(13) 0.097(9) Uani 0.359(11) 1 d D U P B 2
H35D H 0.389757 0.706291 -0.101414 0.146 Uiso 0.359(11) 1 calc R U P B 2
H35E H 0.271231 0.721574 -0.123424 0.146 Uiso 0.359(11) 1 calc R U P B 2
H35F H 0.316767 0.611663 -0.076729 0.146 Uiso 0.359(11) 1 calc R U P B 2
C36A C 0.3607(16) 0.8663(15) -0.0012(18) 0.079(8) Uani 0.359(11) 1 d D U P B 2
H36D H 0.363022 0.904216 0.055975 0.119 Uiso 0.359(11) 1 calc R U P B 2
H36E H 0.313525 0.903823 -0.046394 0.119 Uiso 0.359(11) 1 calc R U P B 2
H36F H 0.427318 0.866636 -0.019288 0.119 Uiso 0.359(11) 1 calc R U P B 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 N5 2.101(4) . ?
Pd1 C1 2.049(6) . ?
Pd1 C5 1.953(5) . ?
Pd1 C10 2.044(6) . ?
O1 C43 1.368(7) . ?
O1 C47 1.389(6) . ?
O2 C45 1.379(7) . ?
O2 C54 1.381(6) . ?
N1 C1 1.344(8) . ?
N1 C2 1.381(8) . ?
N1 C13 1.454(8) . ?
N2 C1 1.382(7) . ?
N2 C3 1.383(9) . ?
N2 C4 1.418(8) . ?
N3 C6 1.423(8) . ?
N3 C10 1.387(7) . ?
N3 C12 1.369(9) . ?
N4 C10 1.336(8) . ?
N4 C11 1.401(8) . ?
N4 C17 1.456(8) . ?
N5 C21 1.391(6) . ?
N5 C28 1.391(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.332(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C9 1.394(7) . ?
C5 C6 1.379(8) . ?
C6 C7 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(13) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.317(11) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.474(15) . ?
C15 C16A 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.502(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.537(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.387(7) . ?
C21 C26 1.416(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(7) . ?
C24 C25 1.375(7) . ?
C24 C33 1.536(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(7) . ?
C26 C27 1.438(7) . ?
C27 C28 1.420(7) . ?
C27 C32 1.401(7) . ?
C28 C29 1.411(7) . ?
C29 C30 1.389(6) . ?
C29 C41 1.479(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(7) . ?
C31 C32 1.378(7) . ?
C31 C37 1.557(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.477(12) . ?
C33 C35 1.570(12) . ?
C33 C36 1.521(12) . ?
C33 C34A 1.493(18) . ?
C33 C35A 1.50(2) . ?
C33 C36A 1.611(19) . ?
C37 C38 1.510(8) . ?
C37 C39 1.521(7) . ?
C37 C40 1.551(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.403(8) . ?
C41 C46 1.388(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C43 C44 1.389(8) . ?
C44 C45 1.393(8) . ?
C44 B1 1.532(8) . ?
C45 C46 1.372(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(9) . ?
C47 C52 1.401(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.366(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.423(8) . ?
C52 B1 1.548(10) . ?
C53 C54 1.387(8) . ?
C53 C58 1.422(8) . ?
C53 B1 1.535(10) . ?
C54 C55 1.402(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.348(10) . ?
C58 H58 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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 N5 100.58(19) . . ?
C5 Pd1 N5 176.0(2) . . ?
C5 Pd1 C1 78.5(2) . . ?
C5 Pd1 C10 78.2(3) . . ?
C10 Pd1 N5 102.8(2) . . ?
C10 Pd1 C1 156.6(2) . . ?
C43 O1 C47 121.6(5) . . ?
C45 O2 C54 120.9(6) . . ?
C1 N1 C2 111.2(6) . . ?
C1 N1 C13 124.0(5) . . ?
C2 N1 C13 124.8(6) . . ?
C1 N2 C3 110.4(6) . . ?
C1 N2 C4 116.3(5) . . ?
C3 N2 C4 133.3(6) . . ?
C10 N3 C6 115.7(5) . . ?
C12 N3 C6 132.8(6) . . ?
C12 N3 C10 111.2(6) . . ?
C10 N4 C11 110.6(6) . . ?
C10 N4 C17 124.5(5) . . ?
C11 N4 C17 124.9(6) . . ?
C21 N5 Pd1 126.0(3) . . ?
C21 N5 C28 104.9(4) . . ?
C28 N5 Pd1 127.7(3) . . ?
N1 C1 Pd1 142.6(4) . . ?
N1 C1 N2 104.0(5) . . ?
N2 C1 Pd1 113.4(4) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(7) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.7(6) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N2 111.5(5) . . ?
C5 C4 C9 121.8(7) . . ?
C9 C4 N2 126.7(7) . . ?
C4 C5 Pd1 119.8(4) . . ?
C4 C5 C6 119.3(5) . . ?
C6 C5 Pd1 120.6(5) . . ?
C5 C6 N3 111.1(5) . . ?
C5 C6 C7 120.8(7) . . ?
C7 C6 N3 128.0(7) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.2(7) . . ?
C9 C8 H8 118.4 . . ?
C4 C9 C8 116.5(8) . . ?
C4 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
N3 C10 Pd1 114.4(5) . . ?
N4 C10 Pd1 141.7(5) . . ?
N4 C10 N3 103.6(5) . . ?
N4 C11 H11 126.1 . . ?
C12 C11 N4 107.8(7) . . ?
C12 C11 H11 126.1 . . ?
N3 C12 H12 126.6 . . ?
C11 C12 N3 106.8(7) . . ?
C11 C12 H12 126.6 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
N1 C13 C14 114.1(6) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115.3(6) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 107.2 . . ?
C14 C15 H15B 107.2 . . ?
C14 C15 H15C 110.2 . . ?
C14 C15 H15D 110.2 . . ?
H15A C15 H15B 106.8 . . ?
H15C C15 H15D 108.5 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15A 107.2 . . ?
C16 C15 H15B 107.2 . . ?
C16A C15 C14 107.8(13) . . ?
C16A C15 H15C 110.2 . . ?
C16A C15 H15D 110.2 . . ?
N4 C17 H17A 108.9 . . ?
N4 C17 H17B 108.9 . . ?
N4 C17 C18 113.5(5) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C17 C18 C19 112.4(6) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
C18 C19 C20 111.9(7) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C26 111.9(4) . . ?
C22 C21 N5 127.9(5) . . ?
C22 C21 C26 120.2(5) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C33 119.8(5) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 C33 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C27 105.7(4) . . ?
C25 C26 C21 119.4(5) . . ?
C25 C26 C27 134.8(5) . . ?
C28 C27 C26 105.7(4) . . ?
C32 C27 C26 133.6(5) . . ?
C32 C27 C28 120.7(5) . . ?
N5 C28 C27 111.7(4) . . ?
N5 C28 C29 128.8(4) . . ?
C29 C28 C27 119.5(4) . . ?
C28 C29 C41 120.8(4) . . ?
C30 C29 C28 117.6(5) . . ?
C30 C29 C41 121.6(5) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.4(5) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C37 120.6(4) . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 C37 120.6(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C24 C33 C35 108.7(6) . . ?
C24 C33 C36A 104.6(9) . . ?
C34 C33 C24 111.8(6) . . ?
C34 C33 C35 106.4(8) . . ?
C34 C33 C36 108.9(9) . . ?
C36 C33 C24 114.5(6) . . ?
C36 C33 C35 106.1(8) . . ?
C34A C33 C24 112.8(9) . . ?
C34A C33 C35A 118.9(15) . . ?
C34A C33 C36A 102.6(13) . . ?
C35A C33 C24 111.0(10) . . ?
C35A C33 C36A 105.2(17) . . ?
C38 C37 C31 108.7(5) . . ?
C38 C37 C39 109.0(5) . . ?
C38 C37 C40 109.2(5) . . ?
C39 C37 C31 111.8(4) . . ?
C39 C37 C40 106.8(5) . . ?
C40 C37 C31 111.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C29 118.6(5) . . ?
C46 C41 C29 121.5(6) . . ?
C46 C41 C42 119.8(5) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.1(5) . . ?
C43 C42 H42 120.4 . . ?
O1 C43 C42 116.2(6) . . ?
O1 C43 C44 121.2(6) . . ?
C42 C43 C44 122.6(6) . . ?
C43 C44 C45 116.2(5) . . ?
C43 C44 B1 122.1(6) . . ?
C45 C44 B1 121.6(6) . . ?
O2 C45 C44 120.8(5) . . ?
C46 C45 O2 115.9(6) . . ?
C46 C45 C44 123.4(6) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 C41 118.8(6) . . ?
C45 C46 H46 120.6 . . ?
O1 C47 C52 123.7(6) . . ?
C48 C47 O1 112.4(6) . . ?
C48 C47 C52 123.8(6) . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(7) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C52 122.2(7) . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C51 114.9(6) . . ?
C47 C52 B1 118.4(5) . . ?
C51 C52 B1 126.8(6) . . ?
C54 C53 C58 115.5(6) . . ?
C54 C53 B1 118.0(5) . . ?
C58 C53 B1 126.4(6) . . ?
O2 C54 C53 124.7(6) . . ?
O2 C54 C55 112.1(6) . . ?
C53 C54 C55 123.2(5) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 C54 117.9(7) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(8) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(7) . . ?
C58 C57 H57 119.4 . . ?
C53 C58 H58 119.0 . . ?
C57 C58 C53 122.0(7) . . ?
C57 C58 H58 119.0 . . ?
C44 B1 C52 112.8(6) . . ?
C44 B1 C53 113.5(6) . . ?
C53 B1 C52 133.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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
Pd1 N5 C21 C22 -11.5(8) . . . . ?
Pd1 N5 C21 C26 167.2(4) . . . . ?
Pd1 N5 C28 C27 -165.3(4) . . . . ?
Pd1 N5 C28 C29 11.9(8) . . . . ?
Pd1 C5 C6 N3 -1.6(7) . . . . ?
Pd1 C5 C6 C7 175.0(5) . . . . ?
O1 C43 C44 C45 -177.9(5) . . . . ?
O1 C43 C44 B1 -2.3(9) . . . . ?
O1 C47 C48 C49 179.8(6) . . . . ?
O1 C47 C52 C51 -179.1(5) . . . . ?
O1 C47 C52 B1 0.7(9) . . . . ?
O2 C45 C46 C41 -176.4(5) . . . . ?
O2 C54 C55 C56 -179.2(6) . . . . ?
N1 C2 C3 N2 -0.8(9) . . . . ?
N1 C13 C14 C15 -178.5(6) . . . . ?
N2 C4 C5 Pd1 6.2(7) . . . . ?
N2 C4 C5 C6 179.8(5) . . . . ?
N2 C4 C9 C8 179.1(6) . . . . ?
N3 C6 C7 C8 174.9(6) . . . . ?
N4 C11 C12 N3 -0.4(8) . . . . ?
N4 C17 C18 C19 175.9(6) . . . . ?
N5 C21 C22 C23 -179.8(5) . . . . ?
N5 C21 C26 C25 179.8(5) . . . . ?
N5 C21 C26 C27 -1.4(6) . . . . ?
N5 C28 C29 C30 -175.0(6) . . . . ?
N5 C28 C29 C41 3.7(10) . . . . ?
C1 N1 C2 C3 0.4(9) . . . . ?
C1 N1 C13 C14 88.0(8) . . . . ?
C1 N2 C3 C2 1.0(8) . . . . ?
C1 N2 C4 C5 -0.9(7) . . . . ?
C1 N2 C4 C9 179.6(6) . . . . ?
C2 N1 C1 Pd1 -178.9(6) . . . . ?
C2 N1 C1 N2 0.2(7) . . . . ?
C2 N1 C13 C14 -89.0(8) . . . . ?
C3 N2 C1 Pd1 178.7(4) . . . . ?
C3 N2 C1 N1 -0.8(7) . . . . ?
C3 N2 C4 C5 175.4(6) . . . . ?
C3 N2 C4 C9 -4.0(11) . . . . ?
C4 N2 C1 Pd1 -4.2(6) . . . . ?
C4 N2 C1 N1 176.4(5) . . . . ?
C4 N2 C3 C2 -175.5(6) . . . . ?
C4 C5 C6 N3 -175.2(5) . . . . ?
C4 C5 C6 C7 1.4(9) . . . . ?
C5 C4 C9 C8 -0.3(10) . . . . ?
C5 C6 C7 C8 -1.1(10) . . . . ?
C6 N3 C10 Pd1 -1.2(6) . . . . ?
C6 N3 C10 N4 173.8(5) . . . . ?
C6 N3 C12 C11 -172.7(6) . . . . ?
C6 C7 C8 C9 0.0(12) . . . . ?
C7 C8 C9 C4 0.6(12) . . . . ?
C9 C4 C5 Pd1 -174.3(5) . . . . ?
C9 C4 C5 C6 -0.7(9) . . . . ?
C10 N3 C6 C5 1.8(7) . . . . ?
C10 N3 C6 C7 -174.5(6) . . . . ?
C10 N3 C12 C11 0.9(8) . . . . ?
C10 N4 C11 C12 -0.2(8) . . . . ?
C10 N4 C17 C18 -105.6(7) . . . . ?
C11 N4 C10 Pd1 173.4(6) . . . . ?
C11 N4 C10 N3 0.8(7) . . . . ?
C11 N4 C17 C18 73.8(8) . . . . ?
C12 N3 C6 C5 175.2(7) . . . . ?
C12 N3 C6 C7 -1.1(12) . . . . ?
C12 N3 C10 Pd1 -176.0(5) . . . . ?
C12 N3 C10 N4 -1.0(7) . . . . ?
C13 N1 C1 Pd1 3.8(11) . . . . ?
C13 N1 C1 N2 -177.1(5) . . . . ?
C13 N1 C2 C3 177.7(6) . . . . ?
C13 C14 C15 C16 167.0(15) . . . . ?
C13 C14 C15 C16A -157.8(16) . . . . ?
C17 N4 C10 Pd1 -7.1(11) . . . . ?
C17 N4 C10 N3 -179.7(5) . . . . ?
C17 N4 C11 C12 -179.7(6) . . . . ?
C17 C18 C19 C20 -175.1(7) . . . . ?
C21 N5 C28 C27 2.0(6) . . . . ?
C21 N5 C28 C29 179.1(6) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C21 C26 C27 C28 2.5(6) . . . . ?
C21 C26 C27 C32 -177.0(6) . . . . ?
C22 C21 C26 C25 -1.3(8) . . . . ?
C22 C21 C26 C27 177.5(5) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C22 C23 C24 C33 179.5(6) . . . . ?
C23 C24 C25 C26 -1.3(9) . . . . ?
C23 C24 C33 C34 47.3(10) . . . . ?
C23 C24 C33 C35 -69.8(8) . . . . ?
C23 C24 C33 C36 171.9(8) . . . . ?
C23 C24 C33 C34A 0.9(14) . . . . ?
C23 C24 C33 C35A -135.4(17) . . . . ?
C23 C24 C33 C36A 111.6(11) . . . . ?
C24 C25 C26 C21 1.2(9) . . . . ?
C24 C25 C26 C27 -177.2(6) . . . . ?
C25 C24 C33 C34 -134.8(9) . . . . ?
C25 C24 C33 C35 108.1(8) . . . . ?
C25 C24 C33 C36 -10.2(11) . . . . ?
C25 C24 C33 C34A 178.8(12) . . . . ?
C25 C24 C33 C35A 42.5(18) . . . . ?
C25 C24 C33 C36A -70.5(12) . . . . ?
C25 C26 C27 C28 -179.0(6) . . . . ?
C25 C26 C27 C32 1.5(12) . . . . ?
C26 C21 C22 C23 1.5(8) . . . . ?
C26 C27 C28 N5 -2.8(6) . . . . ?
C26 C27 C28 C29 179.7(5) . . . . ?
C26 C27 C32 C31 178.2(6) . . . . ?
C27 C28 C29 C30 2.0(9) . . . . ?
C27 C28 C29 C41 -179.4(5) . . . . ?
C28 N5 C21 C22 -179.1(5) . . . . ?
C28 N5 C21 C26 -0.3(6) . . . . ?
C28 C27 C32 C31 -1.3(9) . . . . ?
C28 C29 C30 C31 -1.3(11) . . . . ?
C28 C29 C41 C42 60.1(8) . . . . ?
C28 C29 C41 C46 -116.2(7) . . . . ?
C29 C30 C31 C32 -0.6(11) . . . . ?
C29 C30 C31 C37 178.1(7) . . . . ?
C29 C41 C42 C43 -174.8(5) . . . . ?
C29 C41 C46 C45 172.4(5) . . . . ?
C30 C29 C41 C42 -121.3(7) . . . . ?
C30 C29 C41 C46 62.4(9) . . . . ?
C30 C31 C32 C27 1.9(9) . . . . ?
C30 C31 C37 C38 -91.9(7) . . . . ?
C30 C31 C37 C39 147.7(6) . . . . ?
C30 C31 C37 C40 28.4(8) . . . . ?
C32 C27 C28 N5 176.7(5) . . . . ?
C32 C27 C28 C29 -0.7(8) . . . . ?
C32 C31 C37 C38 86.8(7) . . . . ?
C32 C31 C37 C39 -33.6(7) . . . . ?
C32 C31 C37 C40 -153.0(6) . . . . ?
C33 C24 C25 C26 -179.2(6) . . . . ?
C37 C31 C32 C27 -176.8(5) . . . . ?
C41 C29 C30 C31 -180.0(7) . . . . ?
C41 C42 C43 O1 178.1(5) . . . . ?
C41 C42 C43 C44 0.7(9) . . . . ?
C42 C41 C46 C45 -3.9(8) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C42 C43 C44 B1 175.0(5) . . . . ?
C43 O1 C47 C48 -177.1(6) . . . . ?
C43 O1 C47 C52 3.1(9) . . . . ?
C43 C44 C45 O2 178.6(5) . . . . ?
C43 C44 C45 C46 -1.8(8) . . . . ?
C43 C44 B1 C52 5.5(8) . . . . ?
C43 C44 B1 C53 -173.3(5) . . . . ?
C44 C45 C46 C41 4.1(9) . . . . ?
C45 O2 C54 C53 7.3(9) . . . . ?
C45 O2 C54 C55 -172.1(6) . . . . ?
C45 C44 B1 C52 -179.2(5) . . . . ?
C45 C44 B1 C53 2.0(8) . . . . ?
C46 C41 C42 C43 1.6(8) . . . . ?
C47 O1 C43 C42 -179.7(5) . . . . ?
C47 O1 C43 C44 -2.2(9) . . . . ?
C47 C48 C49 C50 -0.1(11) . . . . ?
C47 C52 B1 C44 -4.6(8) . . . . ?
C47 C52 B1 C53 173.9(6) . . . . ?
C48 C47 C52 C51 1.1(9) . . . . ?
C48 C47 C52 B1 -179.2(6) . . . . ?
C48 C49 C50 C51 -0.1(11) . . . . ?
C49 C50 C51 C52 0.9(11) . . . . ?
C50 C51 C52 C47 -1.4(9) . . . . ?
C50 C51 C52 B1 178.9(6) . . . . ?
C51 C52 B1 C44 175.1(5) . . . . ?
C51 C52 B1 C53 -6.4(11) . . . . ?
C52 C47 C48 C49 -0.4(10) . . . . ?
C53 C54 C55 C56 1.4(10) . . . . ?
C54 O2 C45 C44 -7.8(9) . . . . ?
C54 O2 C45 C46 172.7(5) . . . . ?
C54 C53 C58 C57 -0.8(9) . . . . ?
C54 C53 B1 C44 -2.6(8) . . . . ?
C54 C53 B1 C52 178.9(6) . . . . ?
C54 C55 C56 C57 -1.1(11) . . . . ?
C55 C56 C57 C58 -0.1(12) . . . . ?
C56 C57 C58 C53 1.1(11) . . . . ?
C58 C53 C54 O2 -179.8(5) . . . . ?
C58 C53 C54 C55 -0.4(9) . . . . ?
C58 C53 B1 C44 175.1(5) . . . . ?
C58 C53 B1 C52 -3.4(11) . . . . ?
B1 C44 C45 O2 3.1(8) . . . . ?
B1 C44 C45 C46 -177.4(5) . . . . ?
B1 C53 C54 O2 -1.8(9) . . . . ?
B1 C53 C54 C55 177.5(6) . . . . ?
B1 C53 C58 C57 -178.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy5588_0m
_database_code_depnum_ccdc_archive 'CCDC 2393758'
loop_
_audit_author_name
_audit_author_address
ZhangYi
;The University of ShenZhen
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H105 B N10 O2 Pd2, C6 H5 Cl'
_chemical_formula_sum            'C104 H110 B Cl N10 O2 Pd2'
_chemical_formula_weight         1791.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.9978(4)
_cell_length_b                   25.7587(9)
_cell_length_c                   23.6319(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.619(2)
_cell_angle_gamma                90
_cell_volume                     8973.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9239
_cell_measurement_temperature    200.0(2)
_cell_measurement_theta_max      56.98
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            132332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.073
_diffrn_reflns_theta_min         2.608
_diffrn_ambient_temperature      200.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           2.0
_diffrn_source_power             0.1397
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15649
_reflns_number_total             18406
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         18406
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+4.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H90A,H90B} of C90, {H90C,H90D} of C90A, {H89C,H89D} of
  C89A, {H45A,H45B} of C45, {H35A,H35B} of C35, {H36A,H36B} of C36, {H47A,H47B}
  of C47, {H46A,H46B} of C46, {H75A,H75B} of C75, {H76A,H76B} of C76, {H89A,
  H89B} of C89, {H74A,H74B} of C74, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H37A,H37B} of C37
2. Restrained distances
 C99-C90 = C90-C89 = C90A-C89A = C99A-C90A
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C89) = Uanis(C89A)
Uanis(C90) = Uanis(C90A)
Uanis(C99) = Uanis(C99A)
4. Others
 Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=
 Sof(H90D)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(1)
 Sof(H88A)=Sof(H88B)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C88(H88A,H88B),
 C88(H88C,H88D), C89(H89A,H89B), C90(H90A,H90B), C89A(H89C,H89D), C90A(H90C,
 H90D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C18(H18), C19(H19), C20(H20), C23(H23), C29(H29), C33(H33),
 C34(H34), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C51(H51), C52(H52),
  C54(H54), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C71(H71),
 C72(H72), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87),
  C102(H102), C105(H105), C92(H92), C93(H93), C94(H94), C95(H95), C97(H97)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C99A(H99D,H99E,H99F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.23828(19) 0.57741(11) 0.49106(11) 0.0299(5) Uani 1 1 d . . . . .
C1 C 0.49983(16) 0.64888(9) 0.31138(10) 0.0299(5) Uani 1 1 d . . . . .
Pd1 Pd 0.30022(2) 0.60236(2) 0.30164(2) 0.03084(6) Uani 1 1 d . . . . .
C2 C 0.56042(16) 0.66811(9) 0.27655(10) 0.0309(5) Uani 1 1 d . . . . .
O2 O 0.34590(11) 0.51584(6) 0.42660(7) 0.0336(4) Uani 1 1 d . . . . .
Pd2 Pd 0.22423(2) 0.58956(2) 0.69145(2) 0.03013(6) Uani 1 1 d . . . . .
C3 C 0.64016(17) 0.69372(10) 0.30150(10) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.679932 0.706404 0.277707 0.041 Uiso 1 1 calc R U . . .
O3 O 0.11991(12) 0.51382(7) 0.54612(8) 0.0382(4) Uani 1 1 d . . . . .
C4 C 0.66195(17) 0.70084(10) 0.36086(10) 0.0351(5) Uani 1 1 d . . . . .
C5 C 0.7484(2) 0.72925(12) 0.39052(11) 0.0454(7) Uani 1 1 d . . . . .
N5 N 0.26921(15) 0.48301(9) 0.66898(10) 0.0396(5) Uani 1 1 d . . . . .
C6 C 0.8087(3) 0.69247(18) 0.43117(19) 0.0844(13) Uani 1 1 d . . . . .
H6A H 0.772800 0.675727 0.456729 0.127 Uiso 1 1 calc R U . . .
H6B H 0.858515 0.712082 0.454229 0.127 Uiso 1 1 calc R U . . .
H6C H 0.833542 0.665934 0.408730 0.127 Uiso 1 1 calc R U . . .
N6 N 0.17104(16) 0.47253(9) 0.72307(10) 0.0427(5) Uani 1 1 d . . . . .
C7 C 0.7242(3) 0.77237(18) 0.42903(18) 0.0842(13) Uani 1 1 d . . . . .
H7A H 0.682616 0.796852 0.405866 0.126 Uiso 1 1 calc R U . . .
H7B H 0.779511 0.790657 0.446984 0.126 Uiso 1 1 calc R U . . .
H7C H 0.694862 0.757369 0.459023 0.126 Uiso 1 1 calc R U . . .
N7 N 0.35119(15) 0.65195(9) 0.64162(9) 0.0391(5) Uani 1 1 d . . . . .
C8 C 0.8007(3) 0.7519(2) 0.34919(16) 0.119(2) Uani 1 1 d . . . . .
H8A H 0.820219 0.724080 0.325885 0.179 Uiso 1 1 calc R U . . .
H8B H 0.854031 0.769982 0.370309 0.179 Uiso 1 1 calc R U . . .
H8C H 0.762373 0.776463 0.323993 0.179 Uiso 1 1 calc R U . . .
N8 N 0.26795(15) 0.70957(9) 0.67172(9) 0.0390(5) Uani 1 1 d . . . . .
C9 C 0.60148(17) 0.68123(10) 0.39472(10) 0.0345(5) Uani 1 1 d . . . . .
H9 H 0.616049 0.685922 0.435252 0.041 Uiso 1 1 calc R U . . .
C10 C 0.52188(16) 0.65545(9) 0.37195(10) 0.0317(5) Uani 1 1 d . . . . .
C11 C 0.45771(16) 0.63661(10) 0.40855(10) 0.0321(5) Uani 1 1 d . . . . .
N11 N 0.36043(15) 0.48646(9) 0.27419(9) 0.0388(5) Uani 1 1 d . . . . .
C12 C 0.36310(16) 0.56822(9) 0.43397(9) 0.0296(5) Uani 1 1 d . . . . .
N12 N 0.23180(15) 0.49702(9) 0.30051(9) 0.0383(5) Uani 1 1 d . . . . .
C13 C 0.28364(17) 0.49118(10) 0.45262(10) 0.0329(5) Uani 1 1 d . . . . .
N13 N 0.16974(15) 0.66486(9) 0.34742(9) 0.0394(5) Uani 1 1 d . . . . .
C14 C 0.23113(16) 0.51911(10) 0.48500(10) 0.0307(5) Uani 1 1 d . . . . .
N14 N 0.26859(15) 0.72156(9) 0.33376(10) 0.0405(5) Uani 1 1 d . . . . .
N15 N 0.42317(13) 0.62789(8) 0.27890(8) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.11894(16) 0.56692(10) 0.55202(10) 0.0314(5) Uani 1 1 d . . . . .
N16 N 0.11548(13) 0.61682(8) 0.72940(8) 0.0311(4) Uani 1 1 d . . . . .
C17 C 0.17046(17) 0.49028(10) 0.51074(10) 0.0352(5) Uani 1 1 d . . . . .
C18 C 0.1589(2) 0.43763(11) 0.50293(13) 0.0485(7) Uani 1 1 d . . . . .
H18 H 0.115874 0.419222 0.520087 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2118(2) 0.41216(11) 0.46937(15) 0.0533(8) Uani 1 1 d . . . . .
H19 H 0.203923 0.375882 0.463151 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2760(2) 0.43829(10) 0.44455(12) 0.0451(7) Uani 1 1 d . . . . .
H20 H 0.313428 0.420260 0.422740 0.054 Uiso 1 1 calc R U . . .
C21 C 0.05445(16) 0.63545(10) 0.59986(10) 0.0321(5) Uani 1 1 d . . . . .
C22 C 0.00418(17) 0.65259(10) 0.64533(10) 0.0330(5) Uani 1 1 d . . . . .
C23 C -0.07339(18) 0.68245(11) 0.63129(10) 0.0378(6) Uani 1 1 d . . . . .
H23 H -0.094066 0.691113 0.591988 0.045 Uiso 1 1 calc R U . . .
C24 C -0.12323(18) 0.70065(11) 0.67213(11) 0.0410(6) Uani 1 1 d . . . . .
C25 C -0.2084(2) 0.73438(12) 0.65503(11) 0.0468(7) Uani 1 1 d . . . . .
C26 C -0.2331(3) 0.74250(18) 0.58990(14) 0.0847(15) Uani 1 1 d . . . . .
H26A H -0.181908 0.758655 0.576104 0.127 Uiso 1 1 calc R U . . .
H26B H -0.286324 0.765149 0.581028 0.127 Uiso 1 1 calc R U . . .
H26C H -0.246817 0.708900 0.570830 0.127 Uiso 1 1 calc R U . . .
C27 C -0.2887(2) 0.70892(14) 0.67598(16) 0.0605(9) Uani 1 1 d . . . . .
H27A H -0.300486 0.674755 0.657901 0.091 Uiso 1 1 calc R U . . .
H27B H -0.342603 0.730848 0.665527 0.091 Uiso 1 1 calc R U . . .
H27C H -0.274344 0.704865 0.717905 0.091 Uiso 1 1 calc R U . . .
C28 C -0.1897(2) 0.78801(12) 0.68342(14) 0.0529(7) Uani 1 1 d . . . . .
H28A H -0.174973 0.783925 0.725339 0.079 Uiso 1 1 calc R U . . .
H28B H -0.243743 0.809897 0.673203 0.079 Uiso 1 1 calc R U . . .
H28C H -0.138572 0.804377 0.669819 0.079 Uiso 1 1 calc R U . . .
C29 C -0.09145(18) 0.68899(11) 0.72959(11) 0.0399(6) Uani 1 1 d . . . . .
H29 H -0.123942 0.700829 0.758023 0.048 Uiso 1 1 calc R U . . .
C30 C -0.01256(17) 0.66018(10) 0.74605(10) 0.0332(5) Uani 1 1 d . . . . .
C31 C 0.04149(16) 0.64653(10) 0.80082(10) 0.0329(5) Uani 1 1 d . . . . .
C32 C 0.11841(16) 0.62093(9) 0.78784(10) 0.0311(5) Uani 1 1 d . . . . .
C33 C 0.2599(2) 0.43041(11) 0.67462(14) 0.0514(7) Uani 1 1 d . . . . .
H33 H 0.290921 0.404103 0.657769 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1988(2) 0.42341(12) 0.70839(15) 0.0538(7) Uani 1 1 d . . . . .
H34 H 0.178084 0.391039 0.720245 0.065 Uiso 1 1 calc R U . . .
C35 C 0.1089(2) 0.48145(12) 0.76305(12) 0.0465(6) Uani 1 1 d . . . . .
H35A H 0.051949 0.462072 0.749545 0.056 Uiso 1 1 calc R U . . .
H35B H 0.093753 0.518854 0.763090 0.056 Uiso 1 1 calc R U . . .
C36 C 0.1486(2) 0.46469(15) 0.82377(14) 0.0617(9) Uani 1 1 d . . . . .
H36A H 0.161582 0.427000 0.823929 0.074 Uiso 1 1 calc R U . . .
H36B H 0.206740 0.483065 0.836688 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0864(3) 0.4756(2) 0.86548(18) 0.0833(14) Uani 1 1 d . . . . .
H37A H 0.077(4) 0.514(2) 0.870(2) 0.125 Uiso 1 1 d . U . . .
H37B H 0.030(4) 0.469(2) 0.851(2) 0.125 Uiso 1 1 d . U . . .
C38 C 0.32894(17) 0.51327(11) 0.64161(11) 0.0386(6) Uani 1 1 d . . . . .
C39 C 0.38870(19) 0.49487(12) 0.60821(12) 0.0455(7) Uani 1 1 d . . . . .
H39 H 0.392228 0.458915 0.599955 0.055 Uiso 1 1 calc R U . . .
C40 C 0.44334(19) 0.53079(13) 0.58720(12) 0.0486(7) Uani 1 1 d . . . . .
H40 H 0.485791 0.518875 0.564849 0.058 Uiso 1 1 calc R U . . .
C41 C 0.43795(19) 0.58365(12) 0.59779(12) 0.0459(7) Uani 1 1 d . . . . .
H41 H 0.476419 0.607765 0.583606 0.055 Uiso 1 1 calc R U . . .
C42 C 0.37419(18) 0.60000(11) 0.62993(11) 0.0384(6) Uani 1 1 d . . . . .
C43 C 0.3842(2) 0.69927(12) 0.62839(13) 0.0484(7) Uani 1 1 d . . . . .
H43 H 0.433969 0.705153 0.609477 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3329(2) 0.73544(12) 0.64725(13) 0.0483(7) Uani 1 1 d . . . . .
H44 H 0.339502 0.771975 0.644453 0.058 Uiso 1 1 calc R U . . .
C45 C 0.19254(19) 0.73316(11) 0.69432(12) 0.0421(6) Uani 1 1 d . . . . .
H45A H 0.205963 0.730644 0.736849 0.051 Uiso 1 1 calc R U . . .
H45B H 0.137043 0.712574 0.680547 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1731(2) 0.78872(11) 0.67814(13) 0.0481(7) Uani 1 1 d . . . . .
H46A H 0.167659 0.792826 0.635988 0.058 Uiso 1 1 calc R U . . .
H46B H 0.223853 0.810794 0.697239 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0861(2) 0.80591(12) 0.69604(15) 0.0553(8) Uani 1 1 d . . . . .
H47A H 0.091367 0.800393 0.737982 0.066 Uiso 1 1 calc R U . . .
H47B H 0.035646 0.783988 0.676219 0.066 Uiso 1 1 calc R U . . .
C48 C 0.0633(3) 0.86246(15) 0.68236(19) 0.0800(12) Uani 1 1 d . . . . .
H48A H 0.116463 0.884030 0.696834 0.120 Uiso 1 1 calc R U . . .
H48B H 0.012794 0.873003 0.700826 0.120 Uiso 1 1 calc R U . . .
H48C H 0.046011 0.866870 0.640587 0.120 Uiso 1 1 calc R U . . .
C49 C 0.32061(16) 0.56495(11) 0.65247(10) 0.0356(5) Uani 1 1 d . . . . .
C50 C 0.03626(16) 0.64107(9) 0.70392(10) 0.0310(5) Uani 1 1 d . . . . .
C51 C 0.18609(18) 0.60372(10) 0.83289(11) 0.0363(5) Uani 1 1 d . . . . .
H51 H 0.238349 0.586312 0.825087 0.044 Uiso 1 1 calc R U . . .
C52 C 0.17532(19) 0.61257(11) 0.88885(11) 0.0406(6) Uani 1 1 d . . . . .
H52 H 0.221240 0.600692 0.919277 0.049 Uiso 1 1 calc R U . . .
C53 C 0.09937(19) 0.63843(11) 0.90309(11) 0.0407(6) Uani 1 1 d . . . . .
C54 C 0.03291(18) 0.65542(11) 0.85811(10) 0.0381(6) Uani 1 1 d . . . . .
H54 H -0.018806 0.673212 0.866179 0.046 Uiso 1 1 calc R U . . .
C55 C 0.0916(2) 0.64594(15) 0.96654(12) 0.0604(9) Uani 1 1 d . . . . .
C56 C 0.0123(3) 0.6794(2) 0.97441(14) 0.0885(15) Uani 1 1 d . . . . .
H56A H 0.018204 0.713719 0.957545 0.133 Uiso 1 1 calc R U . . .
H56B H 0.011500 0.683166 1.015577 0.133 Uiso 1 1 calc R U . . .
H56C H -0.044268 0.663114 0.955221 0.133 Uiso 1 1 calc R U . . .
C57 C 0.0799(5) 0.5927(2) 0.9924(2) 0.125(2) Uani 1 1 d . . . . .
H57A H 0.023714 0.576780 0.972084 0.188 Uiso 1 1 calc R U . . .
H57B H 0.076920 0.596597 1.033242 0.188 Uiso 1 1 calc R U . . .
H57C H 0.131577 0.570620 0.988430 0.188 Uiso 1 1 calc R U . . .
C58 C 0.1775(3) 0.6723(3) 0.99860(17) 0.132(3) Uani 1 1 d . . . . .
H58A H 0.229025 0.648523 1.000764 0.198 Uiso 1 1 calc R U . . .
H58B H 0.169379 0.681375 1.037598 0.198 Uiso 1 1 calc R U . . .
H58C H 0.189112 0.703860 0.977989 0.198 Uiso 1 1 calc R U . . .
C59 C 0.09260(18) 0.67123(10) 0.56652(11) 0.0373(6) Uani 1 1 d . . . . .
H59 H 0.079200 0.707150 0.568572 0.045 Uiso 1 1 calc R U . . .
C60 C 0.14985(18) 0.65426(10) 0.53057(10) 0.0364(5) Uani 1 1 d . . . . .
H60 H 0.177904 0.679281 0.510054 0.044 Uiso 1 1 calc R U . . .
C61 C 0.31679(17) 0.60136(9) 0.46560(10) 0.0308(5) Uani 1 1 d . . . . .
C62 C 0.34968(18) 0.65285(10) 0.47084(10) 0.0358(5) Uani 1 1 d . . . . .
H62 H 0.322885 0.676654 0.493461 0.043 Uiso 1 1 calc R U . . .
C63 C 0.41899(18) 0.67006(10) 0.44453(10) 0.0367(5) Uani 1 1 d . . . . .
H63 H 0.440716 0.704623 0.450702 0.044 Uiso 1 1 calc R U . . .
C64 C 0.51743(16) 0.65653(9) 0.21806(10) 0.0318(5) Uani 1 1 d . . . . .
C65 C 0.54111(17) 0.66252(10) 0.16378(10) 0.0361(5) Uani 1 1 d . . . . .
H65 H 0.597058 0.678604 0.160815 0.043 Uiso 1 1 calc R U . . .
C66 C 0.48400(18) 0.64528(11) 0.11416(10) 0.0386(6) Uani 1 1 d . . . . .
C67 C 0.5121(2) 0.65105(12) 0.05506(11) 0.0457(7) Uani 1 1 d . . . . .
C68 C 0.5081(3) 0.70866(14) 0.03814(13) 0.0629(9) Uani 1 1 d . . . . .
H68A H 0.530512 0.712963 0.001990 0.094 Uiso 1 1 calc R U . . .
H68B H 0.546044 0.728882 0.068544 0.094 Uiso 1 1 calc R U . . .
H68C H 0.445296 0.720899 0.033080 0.094 Uiso 1 1 calc R U . . .
C69 C 0.6093(2) 0.63144(14) 0.05786(13) 0.0591(8) Uani 1 1 d . . . . .
H69A H 0.611880 0.594181 0.066365 0.089 Uiso 1 1 calc R U . . .
H69B H 0.650259 0.650069 0.088225 0.089 Uiso 1 1 calc R U . . .
H69C H 0.627842 0.637541 0.020766 0.089 Uiso 1 1 calc R U . . .
C70 C 0.4513(3) 0.61994(18) 0.00816(13) 0.0769(12) Uani 1 1 d . . . . .
H70A H 0.448087 0.583851 0.020769 0.115 Uiso 1 1 calc R U . . .
H70B H 0.476473 0.620951 -0.027263 0.115 Uiso 1 1 calc R U . . .
H70C H 0.390270 0.635031 0.000852 0.115 Uiso 1 1 calc R U . . .
C71 C 0.40100(18) 0.62283(11) 0.12040(11) 0.0394(6) Uani 1 1 d . . . . .
H71 H 0.360690 0.611604 0.086804 0.047 Uiso 1 1 calc R U . . .
C72 C 0.37532(18) 0.61632(11) 0.17314(11) 0.0375(5) Uani 1 1 d . . . . .
H72 H 0.318558 0.600995 0.175628 0.045 Uiso 1 1 calc R U . . .
C73 C 0.43405(16) 0.63261(9) 0.22262(10) 0.0315(5) Uani 1 1 d . . . . .
C74 C 0.45039(18) 0.49576(11) 0.26063(11) 0.0409(6) Uani 1 1 d . . . . .
H74A H 0.495344 0.474837 0.287067 0.049 Uiso 1 1 calc R U . . .
H74B H 0.466150 0.532793 0.267812 0.049 Uiso 1 1 calc R U . . .
C75 C 0.45798(19) 0.48265(12) 0.19909(11) 0.0465(7) Uani 1 1 d . . . . .
H75A H 0.412627 0.502905 0.172176 0.056 Uiso 1 1 calc R U . . .
H75B H 0.444953 0.445312 0.191854 0.056 Uiso 1 1 calc R U . . .
C76 C 0.5532(2) 0.49506(16) 0.18828(14) 0.0627(9) Uani 1 1 d . . . . .
H76A H 0.565382 0.532526 0.195152 0.075 Uiso 1 1 calc R U . . .
H76B H 0.598242 0.475480 0.216162 0.075 Uiso 1 1 calc R U . . .
C77 C 0.5657(3) 0.48167(19) 0.12759(17) 0.0850(13) Uani 1 1 d . . . . .
H77A H 0.555206 0.444462 0.120754 0.128 Uiso 1 1 calc R U . . .
H77B H 0.627683 0.490380 0.123148 0.128 Uiso 1 1 calc R U . . .
H77C H 0.522378 0.501547 0.099740 0.128 Uiso 1 1 calc R U . . .
C78 C 0.3232(2) 0.43761(12) 0.27947(13) 0.0494(7) Uani 1 1 d . . . . .
H78 H 0.349851 0.405325 0.272469 0.059 Uiso 1 1 calc R U . . .
C79 C 0.2436(2) 0.44406(12) 0.29610(13) 0.0480(7) Uani 1 1 d . . . . .
H79 H 0.203154 0.417564 0.303423 0.058 Uiso 1 1 calc R U . . .
C80 C 0.16596(17) 0.52669(11) 0.32229(11) 0.0372(5) Uani 1 1 d . . . . .
C81 C 0.09199(19) 0.50851(12) 0.34398(12) 0.0454(6) Uani 1 1 d . . . . .
H81 H 0.077502 0.472580 0.343063 0.054 Uiso 1 1 calc R U . . .
C82 C 0.03978(19) 0.54448(13) 0.36707(13) 0.0491(7) Uani 1 1 d . . . . .
H82 H -0.011102 0.532600 0.382132 0.059 Uiso 1 1 calc R U . . .
C83 C 0.05936(19) 0.59729(12) 0.36894(12) 0.0452(7) Uani 1 1 d . . . . .
H83 H 0.022562 0.621354 0.384658 0.054 Uiso 1 1 calc R U . . .
C84 C 0.13445(17) 0.61370(11) 0.34707(11) 0.0383(6) Uani 1 1 d . . . . .
C85 C 0.24974(17) 0.67065(10) 0.32759(11) 0.0361(5) Uani 1 1 d . . . . .
C86 C 0.2017(2) 0.74734(12) 0.35615(13) 0.0489(7) Uani 1 1 d . . . . .
H86 H 0.199679 0.783482 0.363814 0.059 Uiso 1 1 calc R U . . .
C87 C 0.1403(2) 0.71184(12) 0.36497(13) 0.0488(7) Uani 1 1 d . . . . .
H87 H 0.086918 0.717895 0.380302 0.059 Uiso 1 1 calc R U . . .
C88 C 0.35142(19) 0.74523(11) 0.31981(13) 0.0451(6) Uani 1 1 d . . . . .
H88A H 0.344612 0.747834 0.277437 0.054 Uiso 0.766(5) 1 calc R U P A 1
H88B H 0.403370 0.721924 0.333608 0.054 Uiso 0.766(5) 1 calc R U P A 1
H88C H 0.358323 0.733277 0.281039 0.054 Uiso 0.234(5) 1 calc R U P A 2
H88D H 0.404208 0.732082 0.347558 0.054 Uiso 0.234(5) 1 calc R U P A 2
C91 C 0.18783(16) 0.57886(11) 0.32358(10) 0.0359(5) Uani 1 1 d . . . . .
C98 C 0.1210(5) 0.4542(3) 0.9248(2) 0.164(3) Uani 1 1 d . . . . .
H98A H 0.130296 0.416643 0.922316 0.246 Uiso 1 1 calc R U . . .
H98B H 0.076463 0.460989 0.949514 0.246 Uiso 1 1 calc R U . . .
H98C H 0.178590 0.470942 0.941211 0.246 Uiso 1 1 calc R U . . .
C100 C 0.21420(16) 0.50994(10) 0.69911(11) 0.0349(5) Uani 1 1 d . . . . .
C101 C 0.27865(16) 0.65774(10) 0.66902(10) 0.0353(5) Uani 1 1 d . . . . .
C102 C 0.42983(16) 0.58550(9) 0.40464(10) 0.0311(5) Uani 1 1 d . . . . .
H102 H 0.456436 0.561885 0.381707 0.037 Uiso 1 1 calc R U . . .
C103 C 0.30452(17) 0.52384(10) 0.28714(10) 0.0356(5) Uani 1 1 d . . . . .
C104 C 0.16791(17) 0.60149(9) 0.52334(10) 0.0306(5) Uani 1 1 d . . . . .
C105 C 0.06628(17) 0.58341(10) 0.59125(10) 0.0333(5) Uani 1 1 d . . . . .
H105 H 0.038428 0.558598 0.612129 0.040 Uiso 1 1 calc R U . . .
C89 C 0.3727(4) 0.7974(3) 0.3450(3) 0.0684(19) Uani 0.766(5) 1 d D . P A 1
H89A H 0.365322 0.797043 0.385830 0.082 Uiso 0.766(5) 1 calc R U P A 1
H89B H 0.329035 0.822889 0.324299 0.082 Uiso 0.766(5) 1 calc R U P A 1
C90 C 0.4688(3) 0.8145(2) 0.3418(2) 0.0668(12) Uani 0.766(5) 1 d D . P A 1
H90A H 0.481609 0.847455 0.363366 0.080 Uiso 0.766(5) 1 calc R U P A 1
H90B H 0.511674 0.788120 0.361270 0.080 Uiso 0.766(5) 1 calc R U P A 1
C99 C 0.4867(4) 0.8224(2) 0.2826(2) 0.0826(16) Uani 0.766(5) 1 d D . P A 1
H99A H 0.472179 0.790472 0.260186 0.124 Uiso 0.766(5) 1 calc R U P A 1
H99B H 0.550794 0.831021 0.284471 0.124 Uiso 0.766(5) 1 calc R U P A 1
H99C H 0.448826 0.850849 0.263987 0.124 Uiso 0.766(5) 1 calc R U P A 1
C89A C 0.3546(17) 0.8045(11) 0.3206(10) 0.0684(19) Uani 0.234(5) 1 d D . P A 2
H89C H 0.356789 0.816271 0.360756 0.082 Uiso 0.234(5) 1 calc R U P A 2
H89D H 0.297311 0.817671 0.297402 0.082 Uiso 0.234(5) 1 calc R U P A 2
C90A C 0.4340(10) 0.8294(7) 0.2981(7) 0.0668(12) Uani 0.234(5) 1 d D . P A 2
H90C H 0.437472 0.813527 0.260375 0.080 Uiso 0.234(5) 1 calc R U P A 2
H90D H 0.420367 0.866744 0.291210 0.080 Uiso 0.234(5) 1 calc R U P A 2
C99A C 0.5264(11) 0.8249(8) 0.3364(8) 0.0826(16) Uani 0.234(5) 1 d D . P A 2
H99D H 0.571823 0.842143 0.317937 0.124 Uiso 0.234(5) 1 calc R U P A 2
H99E H 0.542314 0.788123 0.342415 0.124 Uiso 0.234(5) 1 calc R U P A 2
H99F H 0.524971 0.841379 0.373541 0.124 Uiso 0.234(5) 1 calc R U P A 2
Cl1 Cl 0.32593(13) 0.49533(8) 0.02627(8) 0.1542(8) Uani 1 1 d . . . . .
C92 C 0.2190(3) 0.51165(18) 0.1035(2) 0.0888(13) Uani 1 1 d . . . . .
H92 H 0.228593 0.547430 0.096880 0.107 Uiso 1 1 calc R U . . .
C93 C 0.1650(4) 0.4971(2) 0.1424(2) 0.1005(15) Uani 1 1 d . . . . .
H93 H 0.137983 0.522671 0.162763 0.121 Uiso 1 1 calc R U . . .
C94 C 0.1509(4) 0.4452(2) 0.1514(2) 0.1108(18) Uani 1 1 d . . . . .
H94 H 0.113414 0.434060 0.177335 0.133 Uiso 1 1 calc R U . . .
C95 C 0.1931(5) 0.4101(2) 0.1213(3) 0.124(2) Uani 1 1 d . . . . .
H95 H 0.185731 0.374099 0.127916 0.148 Uiso 1 1 calc R U . . .
C96 C 0.2580(3) 0.4754(2) 0.0748(2) 0.0897(13) Uani 1 1 d . . . . .
C97 C 0.2461(5) 0.4250(2) 0.0817(3) 0.120(2) Uani 1 1 d . . . . .
H97 H 0.272810 0.399949 0.060449 0.144 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
B1 C14 1.511(4) . ?
B1 C61 1.546(3) . ?
B1 C104 1.542(3) . ?
C1 C2 1.423(3) . ?
C1 C10 1.418(3) . ?
C1 N15 1.371(3) . ?
Pd1 N15 2.1181(19) . ?
Pd1 C85 2.053(3) . ?
Pd1 C91 1.949(2) . ?
Pd1 C103 2.054(3) . ?
C2 C3 1.397(3) . ?
C2 C64 1.445(3) . ?
O2 C12 1.379(3) . ?
O2 C13 1.366(3) . ?
Pd2 N16 2.1206(18) . ?
Pd2 C49 1.957(2) . ?
Pd2 C100 2.067(3) . ?
Pd2 C101 2.047(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
O3 C16 1.375(3) . ?
O3 C17 1.369(3) . ?
C4 C5 1.541(4) . ?
C4 C9 1.409(3) . ?
C5 C6 1.522(5) . ?
C5 C7 1.522(5) . ?
C5 C8 1.479(4) . ?
N5 C33 1.371(4) . ?
N5 C38 1.429(4) . ?
N5 C100 1.373(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C34 1.396(4) . ?
N6 C35 1.462(3) . ?
N6 C100 1.343(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N7 C42 1.422(3) . ?
N7 C43 1.373(4) . ?
N7 C101 1.373(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N8 C44 1.391(3) . ?
N8 C45 1.468(3) . ?
N8 C101 1.348(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 C11 1.489(3) . ?
C11 C63 1.409(3) . ?
C11 C102 1.379(3) . ?
N11 C74 1.463(3) . ?
N11 C78 1.391(4) . ?
N11 C103 1.349(3) . ?
C12 C61 1.400(3) . ?
C12 C102 1.391(3) . ?
N12 C79 1.382(4) . ?
N12 C80 1.418(3) . ?
N12 C103 1.376(3) . ?
C13 C14 1.395(3) . ?
C13 C20 1.377(4) . ?
N13 C84 1.419(4) . ?
N13 C85 1.374(3) . ?
N13 C87 1.378(4) . ?
C14 C17 1.398(3) . ?
N14 C85 1.344(3) . ?
N14 C86 1.387(3) . ?
N14 C88 1.475(3) . ?
N15 C73 1.375(3) . ?
C16 C104 1.405(3) . ?
C16 C105 1.390(3) . ?
N16 C32 1.378(3) . ?
N16 C50 1.379(3) . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.489(3) . ?
C21 C59 1.401(4) . ?
C21 C105 1.372(4) . ?
C22 C23 1.383(3) . ?
C22 C50 1.411(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(3) . ?
C24 C25 1.536(3) . ?
C24 C29 1.387(4) . ?
C25 C26 1.530(4) . ?
C25 C27 1.532(5) . ?
C25 C28 1.539(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 C31 1.439(3) . ?
C30 C50 1.428(3) . ?
C31 C32 1.411(3) . ?
C31 C54 1.402(3) . ?
C32 C51 1.401(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.334(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.503(5) . ?
C37 H37A 1.01(5) . ?
C37 H37B 0.87(5) . ?
C37 C98 1.507(7) . ?
C38 C39 1.383(4) . ?
C38 C49 1.366(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(4) . ?
C42 C49 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.336(4) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.510(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.381(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(4) . ?
C53 C54 1.387(4) . ?
C53 C55 1.537(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.508(5) . ?
C55 C57 1.523(6) . ?
C55 C58 1.528(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.385(3) . ?
C60 H60 0.9500 . ?
C60 C104 1.403(3) . ?
C61 C62 1.412(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.401(3) . ?
C64 C73 1.416(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(4) . ?
C66 C67 1.539(3) . ?
C66 C71 1.405(4) . ?
C67 C68 1.535(4) . ?
C67 C69 1.532(4) . ?
C67 C70 1.527(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.381(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.517(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.531(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.520(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.335(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.387(4) . ?
C80 C91 1.382(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(4) . ?
C84 C91 1.385(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.341(4) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C89 1.482(7) . ?
C88 C89A 1.53(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C102 H102 0.9500 . ?
C105 H105 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.523(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C99 1.486(7) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.534(17) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C99A 1.514(16) . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
Cl1 C96 1.745(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.385(7) . ?
C92 C96 1.350(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.375(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.374(8) . ?
C95 H95 0.9500 . ?
C95 C97 1.388(8) . ?
C96 C97 1.325(7) . ?
C97 H97 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
C14 B1 C61 113.9(2) . . ?
C14 B1 C104 113.8(2) . . ?
C104 B1 C61 132.2(2) . . ?
C10 C1 C2 119.2(2) . . ?
N15 C1 C2 111.9(2) . . ?
N15 C1 C10 128.9(2) . . ?
C85 Pd1 N15 101.29(9) . . ?
C85 Pd1 C103 156.64(10) . . ?
C91 Pd1 N15 179.28(9) . . ?
C91 Pd1 C85 78.58(11) . . ?
C91 Pd1 C103 78.11(11) . . ?
C103 Pd1 N15 102.00(9) . . ?
C1 C2 C64 105.2(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C64 134.2(2) . . ?
C13 O2 C12 121.72(18) . . ?
C49 Pd2 N16 177.01(9) . . ?
C49 Pd2 C100 77.98(11) . . ?
C49 Pd2 C101 77.98(10) . . ?
C100 Pd2 N16 102.56(9) . . ?
C101 Pd2 N16 101.53(9) . . ?
C101 Pd2 C100 155.91(10) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C17 O3 C16 121.32(18) . . ?
C3 C4 C5 122.9(2) . . ?
C3 C4 C9 117.9(2) . . ?
C9 C4 C5 119.2(2) . . ?
C6 C5 C4 110.1(3) . . ?
C7 C5 C4 110.2(3) . . ?
C7 C5 C6 104.9(3) . . ?
C8 C5 C4 113.0(2) . . ?
C8 C5 C6 109.7(4) . . ?
C8 C5 C7 108.7(3) . . ?
C33 N5 C38 131.8(2) . . ?
C33 N5 C100 111.5(2) . . ?
C100 N5 C38 116.5(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C34 N6 C35 123.9(2) . . ?
C100 N6 C34 110.9(2) . . ?
C100 N6 C35 125.0(2) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C43 N7 C42 132.9(2) . . ?
C101 N7 C42 115.8(2) . . ?
C101 N7 C43 111.2(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 N8 C45 126.7(2) . . ?
C101 N8 C44 110.9(2) . . ?
C101 N8 C45 122.3(2) . . ?
C4 C9 H9 118.3 . . ?
C10 C9 C4 123.4(2) . . ?
C10 C9 H9 118.3 . . ?
C1 C10 C11 119.5(2) . . ?
C9 C10 C1 118.2(2) . . ?
C9 C10 C11 122.2(2) . . ?
C63 C11 C10 122.3(2) . . ?
C102 C11 C10 119.5(2) . . ?
C102 C11 C63 118.1(2) . . ?
C78 N11 C74 124.7(2) . . ?
C103 N11 C74 124.7(2) . . ?
C103 N11 C78 110.4(2) . . ?
O2 C12 C61 124.4(2) . . ?
O2 C12 C102 112.7(2) . . ?
C102 C12 C61 122.9(2) . . ?
C79 N12 C80 131.8(2) . . ?
C103 N12 C79 111.1(2) . . ?
C103 N12 C80 116.6(2) . . ?
O2 C13 C14 120.6(2) . . ?
O2 C13 C20 116.3(2) . . ?
C20 C13 C14 123.1(2) . . ?
C85 N13 C84 116.5(2) . . ?
C85 N13 C87 110.8(2) . . ?
C87 N13 C84 132.6(2) . . ?
C13 C14 B1 121.8(2) . . ?
C13 C14 C17 116.3(2) . . ?
C17 C14 B1 121.8(2) . . ?
C85 N14 C86 110.9(2) . . ?
C85 N14 C88 123.3(2) . . ?
C86 N14 C88 125.9(2) . . ?
C1 N15 Pd1 131.31(15) . . ?
C1 N15 C73 105.67(19) . . ?
C73 N15 Pd1 122.47(16) . . ?
O3 C16 C104 124.4(2) . . ?
O3 C16 C105 112.9(2) . . ?
C105 C16 C104 122.6(2) . . ?
C32 N16 Pd2 124.37(16) . . ?
C32 N16 C50 105.59(18) . . ?
C50 N16 Pd2 129.30(15) . . ?
O3 C17 C14 120.6(2) . . ?
O3 C17 C18 116.7(2) . . ?
C18 C17 C14 122.8(2) . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(2) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C13 C20 C19 117.8(2) . . ?
C13 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C59 C21 C22 121.6(2) . . ?
C105 C21 C22 119.6(2) . . ?
C105 C21 C59 118.8(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 C50 118.2(2) . . ?
C50 C22 C21 121.3(2) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(2) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 122.0(2) . . ?
C29 C24 C23 118.0(2) . . ?
C29 C24 C25 120.0(2) . . ?
C24 C25 C28 108.5(2) . . ?
C26 C25 C24 112.2(2) . . ?
C26 C25 C27 108.9(3) . . ?
C26 C25 C28 107.9(3) . . ?
C27 C25 C24 109.7(3) . . ?
C27 C25 C28 109.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29 119.6 . . ?
C24 C29 C30 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 133.8(2) . . ?
C29 C30 C50 120.6(2) . . ?
C50 C30 C31 105.5(2) . . ?
C32 C31 C30 105.5(2) . . ?
C54 C31 C30 133.8(2) . . ?
C54 C31 C32 120.7(2) . . ?
N16 C32 C31 112.2(2) . . ?
N16 C32 C51 128.5(2) . . ?
C51 C32 C31 119.3(2) . . ?
N5 C33 H33 126.7 . . ?
C34 C33 N5 106.6(3) . . ?
C34 C33 H33 126.7 . . ?
N6 C34 H34 126.4 . . ?
C33 C34 N6 107.2(3) . . ?
C33 C34 H34 126.4 . . ?
N6 C35 H35A 109.1 . . ?
N6 C35 H35B 109.1 . . ?
N6 C35 C36 112.5(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.7(3) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 112(3) . . ?
C36 C37 H37B 112(4) . . ?
C36 C37 C98 113.2(5) . . ?
H37A C37 H37B 96(5) . . ?
C98 C37 H37A 107(3) . . ?
C98 C37 H37B 116(4) . . ?
C39 C38 N5 126.7(3) . . ?
C49 C38 N5 111.1(2) . . ?
C49 C38 C39 122.2(3) . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.6(3) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.1(2) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.6(3) . . ?
C42 C41 H41 121.2 . . ?
C41 C42 N7 127.4(3) . . ?
C49 C42 N7 111.2(2) . . ?
C49 C42 C41 121.4(3) . . ?
N7 C43 H43 126.6 . . ?
C44 C43 N7 106.8(2) . . ?
C44 C43 H43 126.6 . . ?
N8 C44 H44 126.4 . . ?
C43 C44 N8 107.2(3) . . ?
C43 C44 H44 126.4 . . ?
N8 C45 H45A 108.4 . . ?
N8 C45 H45B 108.4 . . ?
N8 C45 C46 115.5(2) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C45 C46 C47 110.3(2) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.2(3) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C49 Pd2 120.3(2) . . ?
C38 C49 C42 119.0(2) . . ?
C42 C49 Pd2 120.2(2) . . ?
N16 C50 C22 129.4(2) . . ?
N16 C50 C30 111.3(2) . . ?
C22 C50 C30 119.1(2) . . ?
C32 C51 H51 120.7 . . ?
C52 C51 C32 118.6(2) . . ?
C52 C51 H51 120.7 . . ?
C51 C52 H52 118.4 . . ?
C51 C52 C53 123.2(2) . . ?
C53 C52 H52 118.4 . . ?
C52 C53 C55 120.1(2) . . ?
C54 C53 C52 117.6(2) . . ?
C54 C53 C55 122.3(3) . . ?
C31 C54 H54 119.8 . . ?
C53 C54 C31 120.5(2) . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C53 113.3(3) . . ?
C56 C55 C57 108.3(4) . . ?
C56 C55 C58 107.3(4) . . ?
C57 C55 C53 108.2(3) . . ?
C57 C55 C58 110.5(4) . . ?
C58 C55 C53 109.3(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C59 H59 120.0 . . ?
C60 C59 C21 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C104 122.4(2) . . ?
C104 C60 H60 118.8 . . ?
C12 C61 B1 116.9(2) . . ?
C12 C61 C62 114.8(2) . . ?
C62 C61 B1 128.3(2) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 C61 122.8(2) . . ?
C63 C62 H62 118.6 . . ?
C11 C63 H63 119.9 . . ?
C62 C63 C11 120.3(2) . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C2 135.2(2) . . ?
C65 C64 C73 119.6(2) . . ?
C73 C64 C2 105.18(19) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(2) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C67 120.3(2) . . ?
C65 C66 C71 117.5(2) . . ?
C71 C66 C67 122.1(2) . . ?
C68 C67 C66 109.0(2) . . ?
C69 C67 C66 110.3(2) . . ?
C69 C67 C68 108.7(3) . . ?
C70 C67 C66 112.4(2) . . ?
C70 C67 C68 109.2(3) . . ?
C70 C67 C69 107.1(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71 118.5 . . ?
C72 C71 C66 123.0(2) . . ?
C72 C71 H71 118.5 . . ?
C71 C72 H72 120.6 . . ?
C71 C72 C73 118.9(2) . . ?
C73 C72 H72 120.6 . . ?
N15 C73 C64 112.1(2) . . ?
N15 C73 C72 128.0(2) . . ?
C72 C73 C64 119.9(2) . . ?
N11 C74 H74A 108.7 . . ?
N11 C74 H74B 108.7 . . ?
N11 C74 C75 114.1(2) . . ?
H74A C74 H74B 107.6 . . ?
C75 C74 H74A 108.7 . . ?
C75 C74 H74B 108.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 C76 110.5(2) . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C75 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C77 C76 C75 113.0(3) . . ?
C77 C76 H76A 109.0 . . ?
C77 C76 H76B 109.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N11 C78 H78 126.0 . . ?
C79 C78 N11 108.0(3) . . ?
C79 C78 H78 126.0 . . ?
N12 C79 H79 126.9 . . ?
C78 C79 N12 106.2(3) . . ?
C78 C79 H79 126.9 . . ?
C81 C80 N12 127.6(3) . . ?
C91 C80 N12 110.7(2) . . ?
C91 C80 C81 121.5(3) . . ?
C80 C81 H81 121.1 . . ?
C80 C81 C82 117.9(3) . . ?
C82 C81 H81 121.1 . . ?
C81 C82 H82 118.9 . . ?
C81 C82 C83 122.3(3) . . ?
C83 C82 H82 118.9 . . ?
C82 C83 H83 121.1 . . ?
C84 C83 C82 117.8(3) . . ?
C84 C83 H83 121.1 . . ?
C83 C84 N13 127.4(3) . . ?
C91 C84 N13 111.2(2) . . ?
C91 C84 C83 121.3(3) . . ?
N13 C85 Pd1 113.70(18) . . ?
N14 C85 Pd1 141.89(19) . . ?
N14 C85 N13 104.4(2) . . ?
N14 C86 H86 126.3 . . ?
C87 C86 N14 107.4(3) . . ?
C87 C86 H86 126.3 . . ?
N13 C87 H87 126.7 . . ?
C86 C87 N13 106.5(2) . . ?
C86 C87 H87 126.7 . . ?
N14 C88 H88A 108.7 . . ?
N14 C88 H88B 108.7 . . ?
N14 C88 H88C 108.3 . . ?
N14 C88 H88D 108.3 . . ?
N14 C88 C89 114.4(3) . . ?
N14 C88 C89A 115.8(9) . . ?
H88A C88 H88B 107.6 . . ?
H88C C88 H88D 107.4 . . ?
C89 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C89A C88 H88C 108.3 . . ?
C89A C88 H88D 108.3 . . ?
C80 C91 Pd1 120.61(19) . . ?
C80 C91 C84 119.1(2) . . ?
C84 C91 Pd1 119.8(2) . . ?
C37 C98 H98A 109.5 . . ?
C37 C98 H98B 109.5 . . ?
C37 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N5 C100 Pd2 113.30(18) . . ?
N6 C100 Pd2 142.90(19) . . ?
N6 C100 N5 103.8(2) . . ?
N7 C101 Pd2 114.66(18) . . ?
N8 C101 Pd2 141.35(18) . . ?
N8 C101 N7 104.0(2) . . ?
C11 C102 C12 120.6(2) . . ?
C11 C102 H102 119.7 . . ?
C12 C102 H102 119.7 . . ?
N11 C103 Pd1 141.33(19) . . ?
N11 C103 N12 104.2(2) . . ?
N12 C103 Pd1 113.92(18) . . ?
C16 C104 B1 116.7(2) . . ?
C60 C104 B1 128.0(2) . . ?
C60 C104 C16 115.2(2) . . ?
C16 C105 H105 119.9 . . ?
C21 C105 C16 120.1(2) . . ?
C21 C105 H105 119.9 . . ?
C88 C89 H89A 109.2 . . ?
C88 C89 H89B 109.2 . . ?
C88 C89 C90 112.2(5) . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C89 C90 H90A 108.5 . . ?
C89 C90 H90B 108.5 . . ?
H90A C90 H90B 107.5 . . ?
C99 C90 C89 115.1(5) . . ?
C99 C90 H90A 108.5 . . ?
C99 C90 H90B 108.5 . . ?
C90 C99 H99A 109.5 . . ?
C90 C99 H99B 109.5 . . ?
C90 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C88 C89A H89C 108.3 . . ?
C88 C89A H89D 108.3 . . ?
C88 C89A C90A 116.0(19) . . ?
H89C C89A H89D 107.4 . . ?
C90A C89A H89C 108.3 . . ?
C90A C89A H89D 108.3 . . ?
C89A C90A H90C 108.2 . . ?
C89A C90A H90D 108.2 . . ?
H90C C90A H90D 107.4 . . ?
C99A C90A C89A 116.4(17) . . ?
C99A C90A H90C 108.2 . . ?
C99A C90A H90D 108.2 . . ?
C90A C99A H99D 109.5 . . ?
C90A C99A H99E 109.5 . . ?
C90A C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C93 C92 H92 119.8 . . ?
C96 C92 H92 119.8 . . ?
C96 C92 C93 120.4(5) . . ?
C92 C93 H93 120.3 . . ?
C94 C93 C92 119.4(5) . . ?
C94 C93 H93 120.3 . . ?
C93 C94 H94 121.3 . . ?
C95 C94 C93 117.5(6) . . ?
C95 C94 H94 121.3 . . ?
C94 C95 H95 118.6 . . ?
C94 C95 C97 122.8(6) . . ?
C97 C95 H95 118.6 . . ?
C92 C96 Cl1 119.0(4) . . ?
C97 C96 Cl1 118.6(5) . . ?
C97 C96 C92 122.4(6) . . ?
C95 C97 H97 121.3 . . ?
C96 C97 C95 117.4(6) . . ?
C96 C97 H97 121.3 . . ?

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
B1 C14 C17 O3 -4.9(4) . . . . ?
B1 C14 C17 C18 176.0(3) . . . . ?
B1 C61 C62 C63 -178.0(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C64 C65 -176.6(3) . . . . ?
C1 C2 C64 C73 1.4(3) . . . . ?
C1 C10 C11 C63 -120.5(3) . . . . ?
C1 C10 C11 C102 54.9(3) . . . . ?
C1 N15 C73 C64 0.0(3) . . . . ?
C1 N15 C73 C72 178.9(3) . . . . ?
Pd1 N15 C73 C64 172.42(16) . . . . ?
Pd1 N15 C73 C72 -8.7(4) . . . . ?
C2 C1 C10 C9 1.0(4) . . . . ?
C2 C1 C10 C11 178.5(2) . . . . ?
C2 C1 N15 Pd1 -170.52(17) . . . . ?
C2 C1 N15 C73 0.9(3) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 C9 0.3(4) . . . . ?
C2 C64 C65 C66 177.8(3) . . . . ?
C2 C64 C73 N15 -0.9(3) . . . . ?
C2 C64 C73 C72 -179.9(2) . . . . ?
O2 C12 C61 B1 -3.1(4) . . . . ?
O2 C12 C61 C62 175.8(2) . . . . ?
O2 C12 C102 C11 -178.0(2) . . . . ?
O2 C13 C14 B1 2.1(4) . . . . ?
O2 C13 C14 C17 -178.9(2) . . . . ?
O2 C13 C20 C19 -178.6(3) . . . . ?
Pd2 N16 C32 C31 172.11(16) . . . . ?
Pd2 N16 C32 C51 -7.3(4) . . . . ?
Pd2 N16 C50 C22 2.7(4) . . . . ?
Pd2 N16 C50 C30 -171.13(17) . . . . ?
C3 C2 C64 C65 6.0(5) . . . . ?
C3 C2 C64 C73 -175.9(3) . . . . ?
C3 C4 C5 C6 -117.9(3) . . . . ?
C3 C4 C5 C7 126.9(3) . . . . ?
C3 C4 C5 C8 5.1(5) . . . . ?
C3 C4 C9 C10 -0.1(4) . . . . ?
O3 C16 C104 B1 -10.1(4) . . . . ?
O3 C16 C104 C60 173.4(2) . . . . ?
O3 C16 C105 C21 -176.6(2) . . . . ?
O3 C17 C18 C19 -177.3(3) . . . . ?
C4 C9 C10 C1 -0.5(4) . . . . ?
C4 C9 C10 C11 -178.0(2) . . . . ?
C5 C4 C9 C10 179.6(3) . . . . ?
N5 C33 C34 N6 0.1(4) . . . . ?
N5 C38 C39 C40 -177.7(2) . . . . ?
N5 C38 C49 Pd2 -8.1(3) . . . . ?
N5 C38 C49 C42 179.2(2) . . . . ?
N6 C35 C36 C37 177.9(3) . . . . ?
N7 C42 C49 Pd2 2.5(3) . . . . ?
N7 C42 C49 C38 175.2(2) . . . . ?
N7 C43 C44 N8 -0.4(3) . . . . ?
N8 C45 C46 C47 171.3(2) . . . . ?
C9 C4 C5 C6 62.4(4) . . . . ?
C9 C4 C5 C7 -52.8(4) . . . . ?
C9 C4 C5 C8 -174.6(4) . . . . ?
C9 C10 C11 C63 56.9(4) . . . . ?
C9 C10 C11 C102 -127.6(3) . . . . ?
C10 C1 C2 C3 -0.8(4) . . . . ?
C10 C1 C2 C64 -178.5(2) . . . . ?
C10 C1 N15 Pd1 6.2(4) . . . . ?
C10 C1 N15 C73 177.6(2) . . . . ?
C10 C11 C63 C62 170.0(2) . . . . ?
C10 C11 C102 C12 -173.5(2) . . . . ?
N11 C74 C75 C76 178.3(3) . . . . ?
N11 C78 C79 N12 0.5(3) . . . . ?
C12 O2 C13 C14 3.9(3) . . . . ?
C12 O2 C13 C20 -176.6(2) . . . . ?
C12 C61 C62 C63 3.1(4) . . . . ?
N12 C80 C81 C82 175.3(3) . . . . ?
N12 C80 C91 Pd1 -3.4(3) . . . . ?
N12 C80 C91 C84 -175.9(2) . . . . ?
C13 O2 C12 C61 -3.3(4) . . . . ?
C13 O2 C12 C102 179.0(2) . . . . ?
C13 C14 C17 O3 176.1(2) . . . . ?
C13 C14 C17 C18 -3.0(4) . . . . ?
N13 C84 C91 Pd1 4.5(3) . . . . ?
N13 C84 C91 C80 177.0(2) . . . . ?
C14 B1 C61 C12 8.1(3) . . . . ?
C14 B1 C61 C62 -170.7(2) . . . . ?
C14 B1 C104 C16 11.7(3) . . . . ?
C14 B1 C104 C60 -172.3(2) . . . . ?
C14 C13 C20 C19 1.0(5) . . . . ?
C14 C17 C18 C19 1.9(5) . . . . ?
N14 C86 C87 N13 -0.5(3) . . . . ?
N14 C88 C89 C90 166.3(4) . . . . ?
N14 C88 C89A C90A -171.7(13) . . . . ?
N15 C1 C2 C3 176.3(2) . . . . ?
N15 C1 C2 C64 -1.5(3) . . . . ?
N15 C1 C10 C9 -175.5(2) . . . . ?
N15 C1 C10 C11 2.0(4) . . . . ?
C16 O3 C17 C14 7.8(4) . . . . ?
C16 O3 C17 C18 -173.0(2) . . . . ?
N16 C32 C51 C52 179.3(2) . . . . ?
C17 O3 C16 C104 0.1(4) . . . . ?
C17 O3 C16 C105 -177.9(2) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C13 -2.3(5) . . . . ?
C20 C13 C14 B1 -177.4(3) . . . . ?
C20 C13 C14 C17 1.6(4) . . . . ?
C21 C22 C23 C24 -178.9(3) . . . . ?
C21 C22 C50 N16 4.1(4) . . . . ?
C21 C22 C50 C30 177.5(2) . . . . ?
C21 C59 C60 C104 3.7(4) . . . . ?
C22 C21 C59 C60 170.6(2) . . . . ?
C22 C21 C105 C16 -175.1(2) . . . . ?
C22 C23 C24 C25 179.1(3) . . . . ?
C22 C23 C24 C29 1.6(5) . . . . ?
C23 C22 C50 N16 -173.0(3) . . . . ?
C23 C22 C50 C30 0.5(4) . . . . ?
C23 C24 C25 C26 3.0(5) . . . . ?
C23 C24 C25 C27 124.3(3) . . . . ?
C23 C24 C25 C28 -116.1(3) . . . . ?
C23 C24 C29 C30 0.0(4) . . . . ?
C24 C29 C30 C31 172.6(3) . . . . ?
C24 C29 C30 C50 -1.3(4) . . . . ?
C25 C24 C29 C30 -177.5(3) . . . . ?
C29 C24 C25 C26 -179.5(3) . . . . ?
C29 C24 C25 C27 -58.3(4) . . . . ?
C29 C24 C25 C28 61.4(4) . . . . ?
C29 C30 C31 C32 -174.1(3) . . . . ?
C29 C30 C31 C54 3.0(5) . . . . ?
C29 C30 C50 N16 175.7(2) . . . . ?
C29 C30 C50 C22 1.1(4) . . . . ?
C30 C31 C32 N16 -1.1(3) . . . . ?
C30 C31 C32 C51 178.4(2) . . . . ?
C30 C31 C54 C53 -177.8(3) . . . . ?
C31 C30 C50 N16 0.2(3) . . . . ?
C31 C30 C50 C22 -174.4(2) . . . . ?
C31 C32 C51 C52 -0.2(4) . . . . ?
C32 N16 C50 C22 173.1(3) . . . . ?
C32 N16 C50 C30 -0.8(3) . . . . ?
C32 C31 C54 C53 -1.0(4) . . . . ?
C32 C51 C52 C53 -0.3(4) . . . . ?
C33 N5 C38 C39 6.7(5) . . . . ?
C33 N5 C38 C49 -173.1(3) . . . . ?
C33 N5 C100 Pd2 -179.34(19) . . . . ?
C33 N5 C100 N6 -0.2(3) . . . . ?
C34 N6 C35 C36 65.4(4) . . . . ?
C34 N6 C100 Pd2 179.0(3) . . . . ?
C34 N6 C100 N5 0.2(3) . . . . ?
C35 N6 C34 C33 -175.6(3) . . . . ?
C35 N6 C100 Pd2 -5.8(5) . . . . ?
C35 N6 C100 N5 175.5(2) . . . . ?
C35 C36 C37 C98 174.1(4) . . . . ?
C38 N5 C33 C34 174.9(3) . . . . ?
C38 N5 C100 Pd2 4.9(3) . . . . ?
C38 N5 C100 N6 -175.9(2) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C39 C38 C49 Pd2 172.0(2) . . . . ?
C39 C38 C49 C42 -0.7(4) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C40 C41 C42 N7 -173.9(3) . . . . ?
C40 C41 C42 C49 2.5(4) . . . . ?
C41 C42 C49 Pd2 -174.5(2) . . . . ?
C41 C42 C49 C38 -1.7(4) . . . . ?
C42 N7 C43 C44 176.1(3) . . . . ?
C42 N7 C101 Pd2 3.6(3) . . . . ?
C42 N7 C101 N8 -176.4(2) . . . . ?
C43 N7 C42 C41 -3.1(5) . . . . ?
C43 N7 C42 C49 -179.9(3) . . . . ?
C43 N7 C101 Pd2 -179.56(19) . . . . ?
C43 N7 C101 N8 0.5(3) . . . . ?
C44 N8 C45 C46 13.6(4) . . . . ?
C44 N8 C101 Pd2 179.3(2) . . . . ?
C44 N8 C101 N7 -0.7(3) . . . . ?
C45 N8 C44 C43 -175.1(3) . . . . ?
C45 N8 C101 Pd2 -4.6(4) . . . . ?
C45 N8 C101 N7 175.4(2) . . . . ?
C45 C46 C47 C48 178.5(3) . . . . ?
C49 C38 C39 C40 2.2(4) . . . . ?
C50 N16 C32 C31 1.2(3) . . . . ?
C50 N16 C32 C51 -178.3(2) . . . . ?
C50 C22 C23 C24 -1.8(4) . . . . ?
C50 C30 C31 C32 0.5(3) . . . . ?
C50 C30 C31 C54 177.7(3) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C51 C52 C53 C55 178.9(3) . . . . ?
C52 C53 C54 C31 0.5(4) . . . . ?
C52 C53 C55 C56 173.4(3) . . . . ?
C52 C53 C55 C57 -66.5(5) . . . . ?
C52 C53 C55 C58 53.9(5) . . . . ?
C54 C31 C32 N16 -178.7(2) . . . . ?
C54 C31 C32 C51 0.8(4) . . . . ?
C54 C53 C55 C56 -7.8(5) . . . . ?
C54 C53 C55 C57 112.3(4) . . . . ?
C54 C53 C55 C58 -127.4(4) . . . . ?
C55 C53 C54 C31 -178.3(3) . . . . ?
C59 C21 C22 C23 61.2(4) . . . . ?
C59 C21 C22 C50 -115.8(3) . . . . ?
C59 C21 C105 C16 3.0(4) . . . . ?
C59 C60 C104 B1 -171.8(3) . . . . ?
C59 C60 C104 C16 4.2(4) . . . . ?
C61 B1 C14 C13 -7.9(3) . . . . ?
C61 B1 C14 C17 173.2(2) . . . . ?
C61 B1 C104 C16 -165.9(3) . . . . ?
C61 B1 C104 C60 10.2(4) . . . . ?
C61 C12 C102 C11 4.2(4) . . . . ?
C61 C62 C63 C11 2.8(4) . . . . ?
C63 C11 C102 C12 2.2(4) . . . . ?
C64 C2 C3 C4 177.1(3) . . . . ?
C64 C65 C66 C67 -178.6(3) . . . . ?
C64 C65 C66 C71 1.5(4) . . . . ?
C65 C64 C73 N15 177.5(2) . . . . ?
C65 C64 C73 C72 -1.5(4) . . . . ?
C65 C66 C67 C68 -71.1(4) . . . . ?
C65 C66 C67 C69 48.2(4) . . . . ?
C65 C66 C67 C70 167.7(3) . . . . ?
C65 C66 C71 C72 -1.4(4) . . . . ?
C66 C71 C72 C73 -0.1(4) . . . . ?
C67 C66 C71 C72 178.6(3) . . . . ?
C71 C66 C67 C68 108.9(3) . . . . ?
C71 C66 C67 C69 -131.8(3) . . . . ?
C71 C66 C67 C70 -12.3(4) . . . . ?
C71 C72 C73 N15 -177.2(3) . . . . ?
C71 C72 C73 C64 1.5(4) . . . . ?
C73 C64 C65 C66 0.0(4) . . . . ?
C74 N11 C78 C79 175.6(2) . . . . ?
C74 N11 C103 Pd1 -5.3(4) . . . . ?
C74 N11 C103 N12 -175.9(2) . . . . ?
C74 C75 C76 C77 178.8(3) . . . . ?
C78 N11 C74 C75 70.9(3) . . . . ?
C78 N11 C103 Pd1 170.5(2) . . . . ?
C78 N11 C103 N12 -0.1(3) . . . . ?
C79 N12 C80 C81 -2.2(5) . . . . ?
C79 N12 C80 C91 173.3(3) . . . . ?
C79 N12 C103 Pd1 -173.19(18) . . . . ?
C79 N12 C103 N11 0.4(3) . . . . ?
C80 N12 C79 C78 -171.9(3) . . . . ?
C80 N12 C103 Pd1 -0.4(3) . . . . ?
C80 N12 C103 N11 173.2(2) . . . . ?
C80 C81 C82 C83 0.1(4) . . . . ?
C81 C80 C91 Pd1 172.4(2) . . . . ?
C81 C80 C91 C84 -0.1(4) . . . . ?
C81 C82 C83 C84 -0.5(5) . . . . ?
C82 C83 C84 N13 -176.2(3) . . . . ?
C82 C83 C84 C91 0.6(4) . . . . ?
C83 C84 C91 Pd1 -172.9(2) . . . . ?
C83 C84 C91 C80 -0.4(4) . . . . ?
C84 N13 C85 Pd1 0.0(3) . . . . ?
C84 N13 C85 N14 -178.6(2) . . . . ?
C84 N13 C87 C86 178.9(3) . . . . ?
C85 N13 C84 C83 174.5(3) . . . . ?
C85 N13 C84 C91 -2.7(3) . . . . ?
C85 N13 C87 C86 0.1(3) . . . . ?
C85 N14 C86 C87 0.9(3) . . . . ?
C85 N14 C88 C89 -163.0(4) . . . . ?
C85 N14 C88 C89A 170.9(11) . . . . ?
C86 N14 C85 Pd1 -178.7(3) . . . . ?
C86 N14 C85 N13 -0.8(3) . . . . ?
C86 N14 C88 C89 15.0(5) . . . . ?
C86 N14 C88 C89A -11.1(11) . . . . ?
C87 N13 C84 C83 -4.4(5) . . . . ?
C87 N13 C84 C91 178.5(3) . . . . ?
C87 N13 C85 Pd1 179.05(19) . . . . ?
C87 N13 C85 N14 0.5(3) . . . . ?
C88 N14 C85 Pd1 -0.4(5) . . . . ?
C88 N14 C85 N13 177.5(2) . . . . ?
C88 N14 C86 C87 -177.4(3) . . . . ?
C88 C89 C90 C99 65.1(7) . . . . ?
C88 C89A C90A C99A -73(2) . . . . ?
C91 C80 C81 C82 0.2(4) . . . . ?
C100 N5 C33 C34 0.0(4) . . . . ?
C100 N5 C38 C39 -178.6(3) . . . . ?
C100 N5 C38 C49 1.5(3) . . . . ?
C100 N6 C34 C33 -0.2(4) . . . . ?
C100 N6 C35 C36 -109.3(3) . . . . ?
C101 N7 C42 C41 172.9(3) . . . . ?
C101 N7 C42 C49 -3.9(3) . . . . ?
C101 N7 C43 C44 0.0(3) . . . . ?
C101 N8 C44 C43 0.7(3) . . . . ?
C101 N8 C45 C46 -161.8(3) . . . . ?
C102 C11 C63 C62 -5.5(4) . . . . ?
C102 C12 C61 B1 174.4(2) . . . . ?
C102 C12 C61 C62 -6.6(4) . . . . ?
C103 N11 C74 C75 -113.8(3) . . . . ?
C103 N11 C78 C79 -0.3(3) . . . . ?
C103 N12 C79 C78 -0.5(3) . . . . ?
C103 N12 C80 C81 -173.2(3) . . . . ?
C103 N12 C80 C91 2.3(3) . . . . ?
C104 B1 C14 C13 174.1(2) . . . . ?
C104 B1 C14 C17 -4.8(3) . . . . ?
C104 B1 C61 C12 -174.3(2) . . . . ?
C104 B1 C61 C62 6.9(4) . . . . ?
C104 C16 C105 C21 5.4(4) . . . . ?
C105 C16 C104 B1 167.7(2) . . . . ?
C105 C16 C104 C60 -8.8(4) . . . . ?
C105 C21 C22 C23 -120.8(3) . . . . ?
C105 C21 C22 C50 62.2(3) . . . . ?
C105 C21 C59 C60 -7.5(4) . . . . ?
Cl1 C96 C97 C95 178.9(5) . . . . ?
C92 C93 C94 C95 1.1(8) . . . . ?
C92 C96 C97 C95 -1.7(9) . . . . ?
C93 C92 C96 Cl1 -179.7(4) . . . . ?
C93 C92 C96 C97 0.8(8) . . . . ?
C93 C94 C95 C97 -2.0(10) . . . . ?
C94 C95 C97 C96 2.3(11) . . . . ?
C96 C92 C93 C94 -0.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
