# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_BF4_3
_database_code_depnum_ccdc_archive 'CCDC 2109900'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_1_BF4_3             
;
PROBLEM: Low Bond Precision on C-C Bonds 
... 0.02102 Ang.
RESPONSE: This is attributed to a tiny crystal and 
low crystallinity.
After repeated crystallization and diffraction experiments, 
This represents the best of all.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C101 H97 B3 Br3 Cl6 F12 N5 O2 P6 Pd3'
_chemical_formula_weight         2630.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4427(3)
_cell_length_b                   16.7626(3)
_cell_length_c                   23.5756(4)
_cell_angle_alpha                72.5019(15)
_cell_angle_beta                 74.1791(14)
_cell_angle_gamma                61.1214(19)
_cell_volume                     5363.12(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19819
_cell_measurement_theta_min      3.9030
_cell_measurement_theta_max      76.7720

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.146
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57487
_diffrn_reflns_av_unetI/netI     0.1344
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.936
_diffrn_reflns_theta_max         77.767
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             21591
_reflns_number_gt                13963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21591
_refine_ls_number_parameters     1274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3456
_refine_ls_wR_factor_gt          0.3137
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7873(8) 0.8834(8) 0.8045(4) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.753361 0.911850 0.838305 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8629(9) 0.8983(8) 0.7703(5) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.9131(7) 0.8571(7) 0.7225(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.966474 0.866670 0.700367 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8873(8) 0.8018(7) 0.7059(4) 0.035(2) Uani 1 1 d . . . . .
C5 C 0.8109(7) 0.7887(6) 0.7392(4) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.791477 0.751940 0.727390 0.033 Uiso 1 1 calc R U . . .
C6 C 1.1309(7) 0.6182(7) 0.7098(4) 0.035(2) Uani 1 1 d . . . . .
H6 H 1.154593 0.661078 0.685075 0.042 Uiso 1 1 calc R U . . .
C7 C 1.1777(7) 0.5500(7) 0.7543(5) 0.036(2) Uani 1 1 d . . . . .
C8 C 1.1427(8) 0.4905(8) 0.7938(4) 0.042(3) Uani 1 1 d . . . . .
H8 H 1.176361 0.444654 0.824741 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0589(7) 0.4986(7) 0.7877(4) 0.032(2) Uani 1 1 d . . . . .
C10 C 1.0128(7) 0.5664(7) 0.7408(4) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.954214 0.573081 0.735856 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9051(8) 0.5334(8) 0.9465(4) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.954288 0.484670 0.967465 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8393(8) 0.6079(8) 0.9720(5) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.7672(9) 0.6797(8) 0.9427(5) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.722534 0.731505 0.960380 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7621(7) 0.6737(6) 0.8854(4) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.8273(8) 0.6002(7) 0.8621(4) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.823475 0.596754 0.823510 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4457(9) 0.8684(7) 0.9219(5) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.388274 0.860583 0.942959 0.054 Uiso 1 1 calc R U . . .
H16B H 0.466340 0.887005 0.949550 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4232(8) 0.9452(8) 0.8650(5) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.390571 1.007079 0.876047 0.054 Uiso 1 1 calc R U . . .
H17B H 0.381184 0.939655 0.844795 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5584(8) 0.6748(7) 0.9737(4) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5773(9) 0.5834(8) 0.9771(5) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.575241 0.564744 0.943474 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5994(10) 0.5193(9) 1.0313(6) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.608034 0.457810 1.034847 0.073 Uiso 1 1 calc R U . . .
C21 C 0.6089(9) 0.5424(9) 1.0791(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.626935 0.496815 1.114612 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5922(9) 0.6321(9) 1.0754(5) 0.051(3) Uani 1 1 d . . . . .
H22 H 0.597764 0.649051 1.108635 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5667(10) 0.6998(9) 1.0220(5) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.555484 0.761850 1.019391 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4898(8) 0.7187(8) 0.8621(5) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.3995(10) 0.7279(9) 0.8784(6) 0.057(4) Uani 1 1 d . . . . .
H25 H 0.360961 0.755462 0.911894 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3635(11) 0.6977(10) 0.8468(7) 0.066(5) Uani 1 1 d . . . . .
H26 H 0.300537 0.705229 0.858176 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4208(12) 0.6560(10) 0.7980(7) 0.062(4) Uani 1 1 d . . . . .
H27 H 0.396284 0.635694 0.775886 0.075 Uiso 1 1 calc R U . . .
C28 C 0.5128(13) 0.6442(11) 0.7816(7) 0.071(5) Uani 1 1 d . . . . .
H28 H 0.552636 0.614235 0.749231 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5450(10) 0.6773(9) 0.8137(5) 0.047(3) Uani 1 1 d . . . . .
H29 H 0.607394 0.671240 0.802097 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5575(8) 1.0269(7) 0.8184(4) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.5408(10) 1.0498(8) 0.8733(5) 0.049(3) Uani 1 1 d . . . . .
H31 H 0.513397 1.019324 0.907958 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5635(11) 1.1168(10) 0.8789(5) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.549125 1.134543 0.916444 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6079(11) 1.1572(9) 0.8280(6) 0.057(4) Uani 1 1 d . . . . .
H33 H 0.626078 1.201268 0.831384 0.069 Uiso 1 1 calc R U . . .
C34 C 0.6251(10) 1.1354(9) 0.7750(6) 0.057(4) Uani 1 1 d . . . . .
H34 H 0.652707 1.166382 0.740823 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6038(9) 1.0683(8) 0.7684(5) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.620252 1.050618 0.730621 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5101(9) 0.9616(8) 0.7371(5) 0.044(3) Uani 1 1 d . . . . .
C37 C 0.4452(10) 1.0489(9) 0.7142(5) 0.054(3) Uani 1 1 d . . . . .
H37 H 0.412825 1.094027 0.738921 0.065 Uiso 1 1 calc R U . . .
C38 C 0.4263(13) 1.0722(10) 0.6567(7) 0.071(5) Uani 1 1 d . . . . .
H38 H 0.381122 1.132238 0.641272 0.085 Uiso 1 1 calc R U . . .
C39 C 0.4773(11) 1.0025(11) 0.6212(6) 0.066(4) Uani 1 1 d . . . . .
H39 H 0.467045 1.016974 0.580832 0.079 Uiso 1 1 calc R U . . .
C40 C 0.5398(12) 0.9164(12) 0.6436(6) 0.065(4) Uani 1 1 d . . . . .
H40 H 0.571530 0.870300 0.619550 0.078 Uiso 1 1 calc R U . . .
C41 C 0.5577(10) 0.8955(9) 0.7024(5) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.602815 0.835547 0.718057 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9946(9) 0.8575(8) 0.5021(4) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.967629 0.903813 0.466608 0.054 Uiso 1 1 calc R U . . .
H42B H 1.037218 0.874463 0.513315 0.054 Uiso 1 1 calc R U . . .
C43 C 1.0474(9) 0.7623(9) 0.4879(5) 0.049(3) Uani 1 1 d . . . . .
H43A H 1.104801 0.758379 0.458792 0.058 Uiso 1 1 calc R U . . .
H43B H 1.007927 0.751459 0.468849 0.058 Uiso 1 1 calc R U . . .
C44 C 0.8335(9) 0.9715(8) 0.5838(5) 0.045(3) Uani 1 1 d . . . . .
C45 C 0.7361(11) 1.0164(9) 0.5877(6) 0.063(4) Uani 1 1 d . . . . .
H45 H 0.703383 0.987889 0.580032 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6877(13) 1.1028(11) 0.6027(6) 0.071(5) Uani 1 1 d . . . . .
H46 H 0.621615 1.135942 0.603620 0.085 Uiso 1 1 calc R U . . .
C47 C 0.7364(12) 1.1410(9) 0.6166(5) 0.059(4) Uani 1 1 d . . . . .
H47 H 0.703503 1.199794 0.628071 0.071 Uiso 1 1 calc R U . . .
C48 C 0.8339(12) 1.0930(10) 0.6136(5) 0.065(5) Uani 1 1 d . . . . .
H48 H 0.867274 1.119755 0.622526 0.078 Uiso 1 1 calc R U . . .
C49 C 0.8803(9) 1.0104(8) 0.5984(5) 0.044(3) Uani 1 1 d . . . . .
H49 H 0.946491 0.977655 0.597471 0.053 Uiso 1 1 calc R U . . .
C50 C 0.8224(8) 0.8402(7) 0.5337(4) 0.039(3) Uani 1 1 d . . . . .
C51 C 0.7821(8) 0.7796(7) 0.5658(5) 0.039(3) Uani 1 1 d . . . . .
H51 H 0.798453 0.744278 0.604309 0.047 Uiso 1 1 calc R U . . .
C52 C 0.7186(9) 0.7700(8) 0.5428(5) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.690849 0.729647 0.565674 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6963(9) 0.8199(10) 0.4861(6) 0.056(4) Uani 1 1 d . . . . .
H53 H 0.653160 0.813798 0.469843 0.068 Uiso 1 1 calc R U . . .
C54 C 0.7366(11) 0.8781(10) 0.4535(6) 0.063(4) Uani 1 1 d . . . . .
H54 H 0.723381 0.909706 0.413859 0.076 Uiso 1 1 calc R U . . .
C55 C 0.7960(10) 0.8916(9) 0.4770(5) 0.056(4) Uani 1 1 d . . . . .
H55 H 0.819226 0.935869 0.454772 0.067 Uiso 1 1 calc R U . . .
C56 C 1.2046(8) 0.6375(8) 0.5552(4) 0.038(3) Uani 1 1 d . . . . .
C57 C 1.2389(10) 0.7039(9) 0.5340(6) 0.058(4) Uani 1 1 d . . . . .
H57 H 1.197797 0.767667 0.522049 0.069 Uiso 1 1 calc R U . . .
C58 C 1.3347(11) 0.6755(12) 0.5305(8) 0.081(6) Uani 1 1 d . . . . .
H58 H 1.359724 0.719606 0.512995 0.097 Uiso 1 1 calc R U . . .
C59 C 1.3949(11) 0.5829(11) 0.5524(8) 0.077(5) Uani 1 1 d . . . . .
H59 H 1.459889 0.563732 0.551078 0.093 Uiso 1 1 calc R U . . .
C60 C 1.3558(11) 0.5204(11) 0.5761(8) 0.075(5) Uani 1 1 d . . . . .
H60 H 1.394778 0.457888 0.592686 0.090 Uiso 1 1 calc R U . . .
C61 C 1.2645(10) 0.5451(9) 0.5763(6) 0.061(4) Uani 1 1 d . . . . .
H61 H 1.240997 0.499627 0.590747 0.073 Uiso 1 1 calc R U . . .
C62 C 1.0852(9) 0.5679(8) 0.5430(5) 0.044(3) Uani 1 1 d . . . . .
C63 C 1.1302(10) 0.5378(9) 0.4878(5) 0.051(3) Uani 1 1 d . . . . .
H63 H 1.154763 0.574196 0.455681 0.061 Uiso 1 1 calc R U . . .
C64 C 1.1380(12) 0.4561(11) 0.4809(7) 0.066(4) Uani 1 1 d . . . . .
H64 H 1.166531 0.436771 0.443491 0.079 Uiso 1 1 calc R U . . .
C65 C 1.1046(12) 0.4011(10) 0.5281(7) 0.065(4) Uani 1 1 d . . . . .
H65 H 1.111103 0.343909 0.523227 0.078 Uiso 1 1 calc R U . . .
C66 C 1.0629(12) 0.4295(11) 0.5808(6) 0.069(5) Uani 1 1 d . . . . .
H66 H 1.041100 0.391249 0.613283 0.083 Uiso 1 1 calc R U . . .
C67 C 1.0514(11) 0.5126(10) 0.5887(6) 0.058(4) Uani 1 1 d . . . . .
H67 H 1.019841 0.532021 0.625845 0.070 Uiso 1 1 calc R U . . .
C68 C 1.1201(10) 0.1866(8) 0.8743(5) 0.053(3) Uani 1 1 d . . . . .
H68A H 1.154755 0.127927 0.859036 0.063 Uiso 1 1 calc R U . . .
H68B H 1.156360 0.185439 0.902060 0.063 Uiso 1 1 calc R U . . .
C69 C 1.0216(9) 0.1976(8) 0.9069(5) 0.052(3) Uani 1 1 d . . . . .
H69A H 1.027450 0.152011 0.945476 0.062 Uiso 1 1 calc R U . . .
H69B H 0.992078 0.183818 0.881927 0.062 Uiso 1 1 calc R U . . .
C70 C 1.2183(9) 0.2782(7) 0.7743(5) 0.045(3) Uani 1 1 d . . . . .
C71 C 1.2362(10) 0.3050(9) 0.7118(6) 0.055(3) Uani 1 1 d . . . . .
H71 H 1.189858 0.320574 0.688483 0.066 Uiso 1 1 calc R U . . .
C72 C 1.3196(11) 0.3092(9) 0.6833(6) 0.061(4) Uani 1 1 d . . . . .
H72 H 1.331434 0.326890 0.640718 0.073 Uiso 1 1 calc R U . . .
C73 C 1.3857(9) 0.2869(8) 0.7186(6) 0.055(3) Uani 1 1 d . . . . .
H73 H 1.443240 0.290132 0.699737 0.066 Uiso 1 1 calc R U . . .
C74 C 1.3703(9) 0.2605(8) 0.7797(6) 0.056(3) Uani 1 1 d . . . . .
H74 H 1.417282 0.245432 0.802407 0.067 Uiso 1 1 calc R U . . .
C75 C 1.2856(9) 0.2552(9) 0.8096(6) 0.052(3) Uani 1 1 d . . . . .
H75 H 1.274649 0.236747 0.852104 0.063 Uiso 1 1 calc R U . . .
C76 C 1.0573(10) 0.2646(9) 0.7582(5) 0.053(3) Uani 1 1 d . . . . .
C77 C 0.9748(10) 0.3324(11) 0.7369(6) 0.062(4) Uani 1 1 d . . . . .
H77 H 0.943068 0.390401 0.749356 0.074 Uiso 1 1 calc R U . . .
C78 C 0.9386(13) 0.3156(13) 0.6977(7) 0.073(5) Uani 1 1 d . . . . .
H78 H 0.885284 0.363976 0.680457 0.088 Uiso 1 1 calc R U . . .
C79 C 0.9777(14) 0.2327(15) 0.6841(7) 0.081(6) Uani 1 1 d . . . . .
H79 H 0.948640 0.219852 0.660456 0.097 Uiso 1 1 calc R U . . .
C80 C 1.0613(15) 0.1641(15) 0.7042(8) 0.085(5) Uani 1 1 d . . . . .
H80 H 1.091890 0.105995 0.691892 0.102 Uiso 1 1 calc R U . . .
C81 C 1.0996(13) 0.1811(11) 0.7422(7) 0.072(4) Uani 1 1 d . . . . .
H81 H 1.155610 0.133961 0.757049 0.086 Uiso 1 1 calc R U . . .
C82 C 0.9469(9) 0.3093(8) 0.9996(5) 0.046(3) Uani 1 1 d . . . . .
C83 C 0.8698(10) 0.3634(9) 1.0342(5) 0.051(3) Uani 1 1 d . . . . .
H83 H 0.813075 0.402393 1.017805 0.062 Uiso 1 1 calc R U . . .
C84 C 0.8724(11) 0.3628(10) 1.0934(5) 0.054(3) Uani 1 1 d . . . . .
H84 H 0.817770 0.400258 1.116934 0.065 Uiso 1 1 calc R U . . .
C85 C 0.9552(13) 0.3072(11) 1.1171(6) 0.067(5) Uani 1 1 d . . . . .
H85 H 0.958326 0.306650 1.156873 0.080 Uiso 1 1 calc R U . . .
C86 C 1.0327(12) 0.2528(10) 1.0825(6) 0.058(4) Uani 1 1 d . . . . .
H86 H 1.089355 0.213240 1.098868 0.070 Uiso 1 1 calc R U . . .
C87 C 1.0296(9) 0.2547(8) 1.0244(5) 0.047(3) Uani 1 1 d . . . . .
H87 H 1.084898 0.218189 1.000816 0.056 Uiso 1 1 calc R U . . .
C88 C 0.8262(10) 0.3380(9) 0.9194(5) 0.049(3) Uani 1 1 d . . . . .
C89 C 0.7820(10) 0.4004(9) 0.8712(6) 0.053(3) Uani 1 1 d . . . . .
H89 H 0.811439 0.435465 0.841989 0.064 Uiso 1 1 calc R U . . .
C90 C 0.6975(11) 0.4119(12) 0.8653(7) 0.069(4) Uani 1 1 d . . . . .
H90 H 0.670795 0.451821 0.830285 0.083 Uiso 1 1 calc R U . . .
C91 C 0.6492(11) 0.3685(13) 0.9074(7) 0.070(4) Uani 1 1 d . . . . .
H91 H 0.588261 0.379662 0.903751 0.084 Uiso 1 1 calc R U . . .
C92 C 0.6926(16) 0.3075(17) 0.9558(8) 0.103(8) Uani 1 1 d . . . . .
H92 H 0.660648 0.275615 0.985746 0.124 Uiso 1 1 calc R U . . .
C93 C 0.7807(12) 0.2905(13) 0.9627(6) 0.079(6) Uani 1 1 d . . . . .
H93 H 0.809244 0.247356 0.996395 0.095 Uiso 1 1 calc R U . . .
C94 C 0.6551(18) 0.4060(17) 0.6774(11) 0.114(8) Uani 1 1 d . . . . .
H94 H 0.674164 0.453619 0.678900 0.136 Uiso 1 1 calc R U . . .
C95 C 0.1467(17) 0.9769(14) 1.0543(9) 0.099(7) Uani 1 1 d . . . . .
H95 H 0.166982 1.020979 1.060143 0.119 Uiso 1 1 calc R U . . .
C96 C 0.4462(13) 1.3038(12) 0.4912(7) 0.066(4) Uani 1 1 d . . . . .
H96 H 0.411419 1.368267 0.476364 0.079 Uiso 1 1 calc R U . . .
C97 C 0.5598(13) 1.1481(15) 0.4690(7) 0.084(6) Uani 1 1 d . . . . .
H97A H 0.555353 1.130256 0.512875 0.125 Uiso 1 1 calc R U . . .
H97B H 0.625467 1.132982 0.450847 0.125 Uiso 1 1 calc R U . . .
H97C H 0.537303 1.114171 0.454733 0.125 Uiso 1 1 calc R U . . .
C98 C 0.5057(14) 1.2888(14) 0.3844(7) 0.091(6) Uani 1 1 d . . . . .
H98A H 0.474668 1.265640 0.367611 0.136 Uiso 1 1 calc R U . . .
H98B H 0.571834 1.267185 0.366006 0.136 Uiso 1 1 calc R U . . .
H98C H 0.474547 1.356895 0.376106 0.136 Uiso 1 1 calc R U . . .
C99 C 0.1888(15) 0.9289(14) 0.8284(8) 0.084(5) Uani 1 1 d . . . . .
H99 H 0.141127 0.917868 0.858106 0.101 Uiso 1 1 calc R U . . .
C100 C 0.2831(13) 0.9149(14) 0.7273(8) 0.085(5) Uani 1 1 d . . . . .
H10A H 0.343850 0.860325 0.730964 0.127 Uiso 1 1 calc R U . . .
H10B H 0.288547 0.969982 0.728668 0.127 Uiso 1 1 calc R U . . .
H10C H 0.264118 0.924230 0.688945 0.127 Uiso 1 1 calc R U . . .
C101 C 0.1690(13) 0.8467(14) 0.7672(8) 0.083(6) Uani 1 1 d . . . . .
H10D H 0.137355 0.879864 0.731680 0.124 Uiso 1 1 calc R U . . .
H10E H 0.123122 0.839583 0.802516 0.124 Uiso 1 1 calc R U . . .
H10F H 0.218095 0.785186 0.760869 0.124 Uiso 1 1 calc R U . . .
B1 B 0.7578(13) 0.5879(12) 0.6981(7) 0.060(5) Uani 1 1 d . . . . .
B2 B 0.8509(13) 1.1036(12) 0.3907(7) 0.060(5) Uani 1 1 d . . . . .
B3 B 0.3197(13) 1.0973(12) 1.0018(6) 0.057(4) Uani 1 1 d . . . . .
N1 N 0.7613(7) 0.8267(6) 0.7891(4) 0.041(2) Uani 1 1 d . . . . .
N2 N 1.0508(6) 0.6230(6) 0.7021(4) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.8990(6) 0.5300(6) 0.8908(4) 0.038(2) Uani 1 1 d . . . . .
N4 N 0.4994(12) 1.2530(12) 0.4508(6) 0.082(5) Uani 1 1 d . . . . .
N5 N 0.2120(10) 0.9004(10) 0.7773(6) 0.072(4) Uani 1 1 d . . . . .
F1 F 0.6998(8) 0.6788(7) 0.6925(5) 0.110(4) Uani 1 1 d . . . . .
F2 F 0.8459(8) 0.5777(10) 0.6670(5) 0.117(4) Uani 1 1 d . . . . .
F3 F 0.7634(11) 0.5449(12) 0.7540(5) 0.184(9) Uani 1 1 d . . . . .
F4 F 0.7300(12) 0.5491(14) 0.6709(9) 0.169(7) Uani 1 1 d . . . . .
F5 F 0.8588(8) 1.0825(7) 0.4509(3) 0.087(3) Uani 1 1 d . . . . .
F6 F 0.7606(8) 1.1356(10) 0.3844(5) 0.112(4) Uani 1 1 d . . . . .
F7 F 0.8858(7) 1.1669(6) 0.3603(4) 0.081(3) Uani 1 1 d . . . . .
F8 F 0.9049(8) 1.0225(7) 0.3677(4) 0.079(3) Uani 1 1 d . . . . .
F9 F 0.2478(7) 1.1087(8) 1.0514(4) 0.089(3) Uani 1 1 d . . . . .
F10 F 0.2816(8) 1.1507(8) 0.9524(4) 0.104(4) Uani 1 1 d . . . . .
F11 F 0.3796(7) 1.1256(7) 1.0145(5) 0.092(3) Uani 1 1 d . . . . .
F12 F 0.3701(8) 1.0063(7) 0.9977(4) 0.086(3) Uani 1 1 d . . . . .
P1 P 0.5376(2) 0.75858(18) 0.90308(11) 0.0377(7) Uani 1 1 d . . . . .
P2 P 0.5360(2) 0.93303(18) 0.81265(11) 0.0372(7) Uani 1 1 d . . . . .
P3 P 0.9000(2) 0.85578(18) 0.56545(11) 0.0366(7) Uani 1 1 d . . . . .
P4 P 1.0811(2) 0.67067(19) 0.55609(11) 0.0386(7) Uani 1 1 d . . . . .
P5 P 1.1027(2) 0.28709(19) 0.81154(12) 0.0402(7) Uani 1 1 d . . . . .
P6 P 0.9451(2) 0.31607(19) 0.92183(12) 0.0407(7) Uani 1 1 d . . . . .
Br1 Br 0.89376(13) 0.97978(12) 0.79102(7) 0.0669(5) Uani 1 1 d . . . . .
Br2 Br 1.29772(10) 0.53577(11) 0.76179(6) 0.0601(4) Uani 1 1 d . . . . .
Br3 Br 0.84442(10) 0.61024(10) 1.05074(5) 0.0559(4) Uani 1 1 d . . . . .
Pd1 Pd 0.65560(5) 0.79216(5) 0.84414(3) 0.0321(2) Uani 1 1 d . . . . .
Pd2 Pd 0.97549(5) 0.73368(5) 0.63652(3) 0.0335(2) Uani 1 1 d . . . . .
Pd3 Pd 0.99943(5) 0.41558(5) 0.85072(3) 0.0342(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6630(7) 0.4080(6) 0.6044(4) 0.161(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7269(5) 0.3008(5) 0.7181(4) 0.143(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5369(7) 0.4379(8) 0.7166(7) 0.231(6) Uani 1 1 d . . . . .
Cl4 Cl 0.0242(4) 1.0236(5) 1.0691(2) 0.1096(18) Uani 1 1 d . . . . .
Cl5 Cl 0.1864(4) 0.9606(4) 0.9794(2) 0.0987(15) Uani 1 1 d . . . . .
Cl6 Cl 0.1902(8) 0.8722(5) 1.1067(4) 0.174(4) Uani 1 1 d . . . . .
O1 O 0.4363(11) 1.2783(10) 0.5445(5) 0.097(4) Uani 1 1 d . . . . .
O2 O 0.2283(10) 0.9703(10) 0.8387(7) 0.101(4) Uani 1 1 d . . . . .


_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
C1 C2 1.375(14) . ?
C1 N1 1.381(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(17) . ?
C2 Br1 1.888(11) . ?
C3 C4 1.374(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(13) . ?
C4 Pd2 2.076(12) . ?
C5 N1 1.370(14) . ?
C5 H5 0.9500 . ?
C6 N2 1.340(11) . ?
C6 C7 1.367(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(11) . ?
C7 Br2 1.921(9) . ?
C8 C9 1.361(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(11) . ?
C9 Pd3 2.093(7) . ?
C10 N2 1.366(10) . ?
C10 H10 0.9500 . ?
C11 N3 1.364(14) . ?
C11 C12 1.372(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(14) . ?
C12 Br3 1.894(12) . ?
C13 C14 1.410(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.334(15) . ?
C14 Pd1 2.089(8) . ?
C15 N3 1.359(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.538(12) . ?
C16 P1 1.819(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 P2 1.883(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.384(16) . ?
C18 C19 1.388(15) . ?
C18 P1 1.818(8) . ?
C19 C20 1.404(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.420(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.371(17) . ?
C24 C29 1.381(19) . ?
C24 P1 1.820(11) . ?
C25 C26 1.384(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.40(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(17) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.381(16) . ?
C30 C35 1.407(13) . ?
C30 P2 1.820(10) . ?
C31 C32 1.392(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(16) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.366(19) . ?
C36 C37 1.379(16) . ?
C36 P2 1.814(11) . ?
C37 C38 1.371(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.42(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.35(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(17) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.496(19) . ?
C42 P3 1.844(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 P4 1.851(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.378(15) . ?
C44 C45 1.392(19) . ?
C44 P3 1.829(13) . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.40(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.33(2) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.399(11) . ?
C50 C55 1.407(13) . ?
C50 P3 1.795(11) . ?
C51 C52 1.391(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(16) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.388(13) . ?
C56 C61 1.394(17) . ?
C56 P4 1.824(11) . ?
C57 C58 1.395(19) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.351(19) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.378(13) . ?
C62 C63 1.417(19) . ?
C62 P4 1.807(12) . ?
C63 C64 1.37(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.35(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.38(2) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.538(18) . ?
C68 P5 1.837(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 P6 1.848(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.396(16) . ?
C70 C75 1.402(16) . ?
C70 P5 1.817(12) . ?
C71 C72 1.378(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.390(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.363(19) . ?
C73 H73 0.9500 . ?
C74 C75 1.411(18) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C81 1.35(2) . ?
C76 C77 1.387(19) . ?
C76 P5 1.830(14) . ?
C77 C78 1.38(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.32(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.39(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.38(2) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C83 1.366(19) . ?
C82 C87 1.393(16) . ?
C82 P6 1.809(13) . ?
C83 C84 1.406(18) . ?
C83 H83 0.9500 . ?
C84 C85 1.38(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C86 C87 1.373(18) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C93 1.381(13) . ?
C88 C89 1.384(16) . ?
C88 P6 1.821(13) . ?
C89 C90 1.348(18) . ?
C89 H89 0.9500 . ?
C90 C91 1.36(2) . ?
C90 H90 0.9500 . ?
C91 C92 1.38(2) . ?
C91 H91 0.9500 . ?
C92 C93 1.38(2) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 Cl1 1.68(3) . ?
C94 Cl2 1.74(3) . ?
C94 Cl3 1.80(3) . ?
C94 H94 1.0000 . ?
C95 Cl4 1.75(2) . ?
C95 Cl6 1.757(19) . ?
C95 Cl5 1.76(2) . ?
C95 H95 1.0000 . ?
C96 O1 1.192(18) . ?
C96 N4 1.31(2) . ?
C96 H96 0.9500 . ?
C97 N4 1.53(3) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 N4 1.492(18) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 O2 1.26(2) . ?
C99 N5 1.32(2) . ?
C99 H99 0.9500 . ?
C100 N5 1.47(2) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 N5 1.48(2) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
B1 F3 1.302(16) . ?
B1 F4 1.320(19) . ?
B1 F1 1.34(2) . ?
B1 F2 1.388(19) . ?
B2 F6 1.348(19) . ?
B2 F7 1.368(12) . ?
B2 F5 1.382(17) . ?
B2 F8 1.40(2) . ?
B3 F10 1.334(16) . ?
B3 F12 1.36(2) . ?
B3 F9 1.40(2) . ?
B3 F11 1.407(17) . ?
N1 Pd1 2.081(8) . ?
N2 Pd2 2.113(7) . ?
N3 Pd3 2.116(10) . ?
P1 Pd1 2.264(2) . ?
P2 Pd1 2.291(3) . ?
P3 Pd2 2.271(2) . ?
P4 Pd2 2.316(3) . ?
P5 Pd3 2.277(3) . ?
P6 Pd3 2.3094(19) . ?

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
C2 C1 N1 119.1(11) . . ?
C2 C1 H1 120.4 . . ?
N1 C1 H1 120.4 . . ?
C3 C2 C1 121.3(10) . . ?
C3 C2 Br1 120.7(7) . . ?
C1 C2 Br1 118.0(10) . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.2(11) . . ?
C5 C4 Pd2 124.6(8) . . ?
C3 C4 Pd2 117.0(7) . . ?
C4 C5 N1 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
N1 C5 H5 118.8 . . ?
N2 C6 C7 118.2(7) . . ?
N2 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 122.7(9) . . ?
C6 C7 Br2 118.7(6) . . ?
C8 C7 Br2 118.6(7) . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 Pd3 119.6(6) . . ?
C10 C9 Pd3 122.0(7) . . ?
N2 C10 C9 120.9(8) . . ?
N2 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N3 C11 C12 119.3(9) . . ?
N3 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 121.7(11) . . ?
C11 C12 Br3 119.3(7) . . ?
C13 C12 Br3 118.9(11) . . ?
C12 C13 C14 117.7(12) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 118.8(9) . . ?
C15 C14 Pd1 127.8(7) . . ?
C13 C14 Pd1 113.1(8) . . ?
C14 C15 N3 123.3(10) . . ?
C14 C15 H15 118.3 . . ?
N3 C15 H15 118.3 . . ?
C17 C16 P1 111.0(9) . . ?
C17 C16 H16A 109.4 . . ?
P1 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
P1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 P2 109.1(8) . . ?
C16 C17 H17A 109.9 . . ?
P2 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
P2 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 C19 120.0(9) . . ?
C23 C18 P1 119.2(7) . . ?
C19 C18 P1 120.3(8) . . ?
C18 C19 C20 118.6(12) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 122.1(11) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 119.2(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.4(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.6(11) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C29 118.5(11) . . ?
C25 C24 P1 121.4(11) . . ?
C29 C24 P1 120.1(8) . . ?
C24 C25 C26 121.0(15) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 119.4(13) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.5(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 118.0(16) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C24 C29 C28 122.5(13) . . ?
C24 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C31 C30 C35 118.6(10) . . ?
C31 C30 P2 120.7(7) . . ?
C35 C30 P2 120.1(9) . . ?
C30 C31 C32 121.2(10) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.2(13) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 121.3(12) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 121.6(10) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 119.0(12) . . ?
C34 C35 H35 120.5 . . ?
C30 C35 H35 120.5 . . ?
C41 C36 C37 120.3(11) . . ?
C41 C36 P2 118.8(9) . . ?
C37 C36 P2 120.9(11) . . ?
C38 C37 C36 121.7(14) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 117.1(13) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C40 C39 C38 121.6(13) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 119.6(16) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 119.8(13) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 P3 107.7(6) . . ?
C43 C42 H42A 110.2 . . ?
P3 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
P3 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C42 C43 P4 112.0(8) . . ?
C42 C43 H43A 109.2 . . ?
P4 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
P4 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C49 C44 C45 120.5(13) . . ?
C49 C44 P3 119.0(10) . . ?
C45 C44 P3 120.4(9) . . ?
C46 C45 C44 119.0(13) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C47 119.4(16) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C48 119.9(15) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.5(12) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C44 120.6(13) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
C51 C50 C55 117.4(9) . . ?
C51 C50 P3 121.0(7) . . ?
C55 C50 P3 121.5(7) . . ?
C52 C51 C50 121.5(9) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 119.3(9) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 119.9(10) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 121.3(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C54 C55 C50 120.4(9) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
C57 C56 C61 120.1(11) . . ?
C57 C56 P4 120.2(9) . . ?
C61 C56 P4 119.8(8) . . ?
C56 C57 C58 118.8(12) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C59 121.1(11) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 117.5(13) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C61 C60 C59 122.4(13) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C61 C56 119.9(11) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
C67 C62 C63 118.4(12) . . ?
C67 C62 P4 120.3(11) . . ?
C63 C62 P4 121.1(7) . . ?
C64 C63 C62 119.7(11) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 120.7(15) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 119.4(14) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C65 C66 C67 121.5(11) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C66 C67 C62 120.4(14) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C69 C68 P5 106.6(8) . . ?
C69 C68 H68A 110.4 . . ?
P5 C68 H68A 110.4 . . ?
C69 C68 H68B 110.4 . . ?
P5 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C68 C69 P6 112.1(7) . . ?
C68 C69 H69A 109.2 . . ?
P6 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
P6 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71 C70 C75 120.1(11) . . ?
C71 C70 P5 120.6(9) . . ?
C75 C70 P5 118.8(9) . . ?
C72 C71 C70 121.6(12) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C73 117.9(12) . . ?
C71 C72 H72 121.0 . . ?
C73 C72 H72 121.0 . . ?
C74 C73 C72 121.9(12) . . ?
C74 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C73 C74 C75 120.9(12) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 117.6(11) . . ?
C70 C75 H75 121.2 . . ?
C74 C75 H75 121.2 . . ?
C81 C76 C77 119.4(14) . . ?
C81 C76 P5 121.0(11) . . ?
C77 C76 P5 119.4(12) . . ?
C78 C77 C76 120.0(17) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C79 C78 C77 120.4(16) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C78 C79 C80 120.3(16) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C81 C80 C79 120(2) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C76 C81 C80 120.0(17) . . ?
C76 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C83 C82 C87 117.7(12) . . ?
C83 C82 P6 121.2(9) . . ?
C87 C82 P6 120.8(11) . . ?
C82 C83 C84 121.6(12) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C85 C84 C83 119.4(14) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C84 119.1(13) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C85 C86 C87 121.0(13) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 H86 119.5 . . ?
C86 C87 C82 121.2(14) . . ?
C86 C87 H87 119.4 . . ?
C82 C87 H87 119.4 . . ?
C93 C88 C89 119.1(12) . . ?
C93 C88 P6 121.7(10) . . ?
C89 C88 P6 119.2(8) . . ?
C90 C89 C88 120.5(11) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C91 122.4(14) . . ?
C89 C90 H90 118.8 . . ?
C91 C90 H90 118.8 . . ?
C90 C91 C92 116.8(13) . . ?
C90 C91 H91 121.6 . . ?
C92 C91 H91 121.6 . . ?
C91 C92 C93 122.9(13) . . ?
C91 C92 H92 118.5 . . ?
C93 C92 H92 118.5 . . ?
C88 C93 C92 118.1(13) . . ?
C88 C93 H93 120.9 . . ?
C92 C93 H93 120.9 . . ?
Cl1 C94 Cl2 115.2(16) . . ?
Cl1 C94 Cl3 112.2(14) . . ?
Cl2 C94 Cl3 107.5(12) . . ?
Cl1 C94 H94 107.2 . . ?
Cl2 C94 H94 107.2 . . ?
Cl3 C94 H94 107.2 . . ?
Cl4 C95 Cl6 107.3(11) . . ?
Cl4 C95 Cl5 109.8(11) . . ?
Cl6 C95 Cl5 112.3(13) . . ?
Cl4 C95 H95 109.1 . . ?
Cl6 C95 H95 109.1 . . ?
Cl5 C95 H95 109.1 . . ?
O1 C96 N4 127.4(17) . . ?
O1 C96 H96 116.3 . . ?
N4 C96 H96 116.3 . . ?
N4 C97 H97A 109.5 . . ?
N4 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N4 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N4 C98 H98A 109.5 . . ?
N4 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N4 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O2 C99 N5 121.7(19) . . ?
O2 C99 H99 119.2 . . ?
N5 C99 H99 119.2 . . ?
N5 C100 H10A 109.5 . . ?
N5 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
N5 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N5 C101 H10D 109.5 . . ?
N5 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N5 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
F3 B1 F4 110.1(17) . . ?
F3 B1 F1 112.8(18) . . ?
F4 B1 F1 109.6(15) . . ?
F3 B1 F2 110.3(14) . . ?
F4 B1 F2 105.3(17) . . ?
F1 B1 F2 108.5(11) . . ?
F6 B2 F7 111.8(13) . . ?
F6 B2 F5 110.1(14) . . ?
F7 B2 F5 109.3(12) . . ?
F6 B2 F8 108.8(13) . . ?
F7 B2 F8 108.4(14) . . ?
F5 B2 F8 108.4(12) . . ?
F10 B3 F12 112.3(14) . . ?
F10 B3 F9 108.6(15) . . ?
F12 B3 F9 111.0(11) . . ?
F10 B3 F11 112.1(12) . . ?
F12 B3 F11 107.7(14) . . ?
F9 B3 F11 104.8(13) . . ?
C5 N1 C1 118.5(8) . . ?
C5 N1 Pd1 121.0(6) . . ?
C1 N1 Pd1 120.3(8) . . ?
C6 N2 C10 120.8(7) . . ?
C6 N2 Pd2 117.6(5) . . ?
C10 N2 Pd2 121.0(6) . . ?
C15 N3 C11 119.1(10) . . ?
C15 N3 Pd3 121.0(7) . . ?
C11 N3 Pd3 119.9(7) . . ?
C96 N4 C98 124.7(17) . . ?
C96 N4 C97 121.4(13) . . ?
C98 N4 C97 113.9(17) . . ?
C99 N5 C100 124.4(15) . . ?
C99 N5 C101 121.0(15) . . ?
C100 N5 C101 114.5(15) . . ?
C18 P1 C16 106.6(5) . . ?
C18 P1 C24 105.6(4) . . ?
C16 P1 C24 107.7(6) . . ?
C18 P1 Pd1 119.8(3) . . ?
C16 P1 Pd1 105.3(3) . . ?
C24 P1 Pd1 111.3(4) . . ?
C36 P2 C30 105.7(4) . . ?
C36 P2 C17 106.3(5) . . ?
C30 P2 C17 105.2(6) . . ?
C36 P2 Pd1 119.1(5) . . ?
C30 P2 Pd1 110.1(3) . . ?
C17 P2 Pd1 109.6(3) . . ?
C50 P3 C44 105.8(5) . . ?
C50 P3 C42 103.6(5) . . ?
C44 P3 C42 108.8(5) . . ?
C50 P3 Pd2 114.8(3) . . ?
C44 P3 Pd2 118.8(3) . . ?
C42 P3 Pd2 104.0(3) . . ?
C62 P4 C56 102.5(6) . . ?
C62 P4 C43 106.9(5) . . ?
C56 P4 C43 105.8(4) . . ?
C62 P4 Pd2 117.6(4) . . ?
C56 P4 Pd2 117.0(4) . . ?
C43 P4 Pd2 106.2(5) . . ?
C70 P5 C76 105.1(6) . . ?
C70 P5 C68 107.4(5) . . ?
C76 P5 C68 104.0(5) . . ?
C70 P5 Pd3 118.7(4) . . ?
C76 P5 Pd3 114.1(5) . . ?
C68 P5 Pd3 106.6(5) . . ?
C82 P6 C88 105.3(5) . . ?
C82 P6 C69 106.3(5) . . ?
C88 P6 C69 105.6(6) . . ?
C82 P6 Pd3 116.3(3) . . ?
C88 P6 Pd3 115.2(3) . . ?
C69 P6 Pd3 107.4(3) . . ?
N1 Pd1 C14 86.9(3) . . ?
N1 Pd1 P1 178.4(3) . . ?
C14 Pd1 P1 94.7(2) . . ?
N1 Pd1 P2 94.4(2) . . ?
C14 Pd1 P2 170.0(3) . . ?
P1 Pd1 P2 84.07(9) . . ?
C4 Pd2 N2 87.9(4) . . ?
C4 Pd2 P3 92.2(2) . . ?
N2 Pd2 P3 177.0(2) . . ?
C4 Pd2 P4 173.1(2) . . ?
N2 Pd2 P4 94.1(3) . . ?
P3 Pd2 P4 85.38(10) . . ?
C9 Pd3 N3 91.2(4) . . ?
C9 Pd3 P5 92.4(3) . . ?
N3 Pd3 P5 176.3(2) . . ?
C9 Pd3 P6 175.7(3) . . ?
N3 Pd3 P6 91.5(2) . . ?
P5 Pd3 P6 84.90(10) . . ?

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
N1 C1 C2 C3 -1.1(15) . . . . ?
N1 C1 C2 Br1 177.8(7) . . . . ?
C1 C2 C3 C4 2.2(15) . . . . ?
Br1 C2 C3 C4 -176.6(7) . . . . ?
C2 C3 C4 C5 -0.8(13) . . . . ?
C2 C3 C4 Pd2 -175.1(7) . . . . ?
C3 C4 C5 N1 -1.8(13) . . . . ?
Pd2 C4 C5 N1 172.0(6) . . . . ?
N2 C6 C7 C8 -4.5(19) . . . . ?
N2 C6 C7 Br2 175.0(9) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
Br2 C7 C8 C9 -178.2(10) . . . . ?
C7 C8 C9 C10 0.9(18) . . . . ?
C7 C8 C9 Pd3 -175.6(9) . . . . ?
C8 C9 C10 N2 0.1(18) . . . . ?
Pd3 C9 C10 N2 176.5(9) . . . . ?
N3 C11 C12 C13 -0.1(13) . . . . ?
N3 C11 C12 Br3 177.3(6) . . . . ?
C11 C12 C13 C14 0.9(14) . . . . ?
Br3 C12 C13 C14 -176.5(6) . . . . ?
C12 C13 C14 C15 -1.0(13) . . . . ?
C12 C13 C14 Pd1 -175.6(7) . . . . ?
C13 C14 C15 N3 0.2(13) . . . . ?
Pd1 C14 C15 N3 173.9(6) . . . . ?
P1 C16 C17 P2 -40.3(10) . . . . ?
C23 C18 C19 C20 3.6(18) . . . . ?
P1 C18 C19 C20 175.6(10) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C19 C18 C23 C22 -1.7(18) . . . . ?
P1 C18 C23 C22 -173.7(9) . . . . ?
C21 C22 C23 C18 0.3(19) . . . . ?
C29 C24 C25 C26 -0.9(15) . . . . ?
P1 C24 C25 C26 179.8(8) . . . . ?
C24 C25 C26 C27 0.9(16) . . . . ?
C25 C26 C27 C28 0.6(18) . . . . ?
C26 C27 C28 C29 -1.9(19) . . . . ?
C25 C24 C29 C28 -0.5(16) . . . . ?
P1 C24 C29 C28 178.8(9) . . . . ?
C27 C28 C29 C24 1.9(18) . . . . ?
C35 C30 C31 C32 4.2(19) . . . . ?
P2 C30 C31 C32 175.2(11) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C30 4(2) . . . . ?
C31 C30 C35 C34 -4.5(17) . . . . ?
P2 C30 C35 C34 -175.6(10) . . . . ?
C41 C36 C37 C38 0.1(19) . . . . ?
P2 C36 C37 C38 178.6(10) . . . . ?
C36 C37 C38 C39 -1(2) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C37 C36 C41 C40 -0.6(18) . . . . ?
P2 C36 C41 C40 -179.1(9) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
P3 C42 C43 P4 -49.6(9) . . . . ?
C49 C44 C45 C46 3.9(15) . . . . ?
P3 C44 C45 C46 178.7(9) . . . . ?
C44 C45 C46 C47 -3.2(17) . . . . ?
C45 C46 C47 C48 1.7(18) . . . . ?
C46 C47 C48 C49 -0.9(16) . . . . ?
C47 C48 C49 C44 1.6(15) . . . . ?
C45 C44 C49 C48 -3.1(14) . . . . ?
P3 C44 C49 C48 -178.0(8) . . . . ?
C55 C50 C51 C52 0(2) . . . . ?
P3 C50 C51 C52 177.1(11) . . . . ?
C50 C51 C52 C53 1(2) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C50 5(3) . . . . ?
C51 C50 C55 C54 -3(2) . . . . ?
P3 C50 C55 C54 179.7(13) . . . . ?
C61 C56 C57 C58 4(2) . . . . ?
P4 C56 C57 C58 -176.2(12) . . . . ?
C56 C57 C58 C59 -5(3) . . . . ?
C57 C58 C59 C60 2(3) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C56 -4(3) . . . . ?
C57 C56 C61 C60 0(2) . . . . ?
P4 C56 C61 C60 -179.6(13) . . . . ?
C67 C62 C63 C64 1(2) . . . . ?
P4 C62 C63 C64 175.3(11) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C65 C66 C67 C62 -2(2) . . . . ?
C63 C62 C67 C66 1(2) . . . . ?
P4 C62 C67 C66 -173.4(12) . . . . ?
P5 C68 C69 P6 -47.8(10) . . . . ?
C75 C70 C71 C72 0(2) . . . . ?
P5 C70 C71 C72 172.3(11) . . . . ?
C70 C71 C72 C73 -1(2) . . . . ?
C71 C72 C73 C74 1(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C71 C70 C75 C74 0.2(19) . . . . ?
P5 C70 C75 C74 -172.0(10) . . . . ?
C73 C74 C75 C70 -0.1(19) . . . . ?
C81 C76 C77 C78 -2.8(18) . . . . ?
P5 C76 C77 C78 -178.5(9) . . . . ?
C76 C77 C78 C79 6(2) . . . . ?
C77 C78 C79 C80 -7(2) . . . . ?
C78 C79 C80 C81 5(3) . . . . ?
C77 C76 C81 C80 1(2) . . . . ?
P5 C76 C81 C80 176.7(12) . . . . ?
C79 C80 C81 C76 -2(2) . . . . ?
C87 C82 C83 C84 -1.6(15) . . . . ?
P6 C82 C83 C84 -176.0(8) . . . . ?
C82 C83 C84 C85 0.9(17) . . . . ?
C83 C84 C85 C86 -0.9(18) . . . . ?
C84 C85 C86 C87 1.6(19) . . . . ?
C85 C86 C87 C82 -2.4(18) . . . . ?
C83 C82 C87 C86 2.3(15) . . . . ?
P6 C82 C87 C86 176.7(9) . . . . ?
C93 C88 C89 C90 -3(2) . . . . ?
P6 C88 C89 C90 174.0(13) . . . . ?
C88 C89 C90 C91 4(3) . . . . ?
C89 C90 C91 C92 -3(3) . . . . ?
C90 C91 C92 C93 1(3) . . . . ?
C89 C88 C93 C92 0(3) . . . . ?
P6 C88 C93 C92 -176.4(16) . . . . ?
C91 C92 C93 C88 1(3) . . . . ?
C4 C5 N1 C1 2.9(13) . . . . ?
C4 C5 N1 Pd1 -172.7(6) . . . . ?
C2 C1 N1 C5 -1.4(13) . . . . ?
C2 C1 N1 Pd1 174.2(7) . . . . ?
C7 C6 N2 C10 5.4(18) . . . . ?
C7 C6 N2 Pd2 176.5(9) . . . . ?
C9 C10 N2 C6 -3.3(18) . . . . ?
C9 C10 N2 Pd2 -174.1(9) . . . . ?
C14 C15 N3 C11 0.6(13) . . . . ?
C14 C15 N3 Pd3 179.8(6) . . . . ?
C12 C11 N3 C15 -0.6(12) . . . . ?
C12 C11 N3 Pd3 -179.9(6) . . . . ?
O1 C96 N4 C98 177.4(16) . . . . ?
O1 C96 N4 C97 -1(2) . . . . ?
O2 C99 N5 C100 -1(3) . . . . ?
O2 C99 N5 C101 176.3(16) . . . . ?
C23 C18 P1 C16 -45.8(11) . . . . ?
C19 C18 P1 C16 142.2(10) . . . . ?
C23 C18 P1 C24 -160.1(10) . . . . ?
C19 C18 P1 C24 27.9(11) . . . . ?
C23 C18 P1 Pd1 73.4(11) . . . . ?
C19 C18 P1 Pd1 -98.6(9) . . . . ?
C17 C16 P1 C18 179.4(7) . . . . ?
C17 C16 P1 C24 -67.7(8) . . . . ?
C17 C16 P1 Pd1 51.1(8) . . . . ?
C25 C24 P1 C18 73.7(9) . . . . ?
C29 C24 P1 C18 -105.7(8) . . . . ?
C25 C24 P1 C16 -39.9(9) . . . . ?
C29 C24 P1 C16 140.8(8) . . . . ?
C25 C24 P1 Pd1 -154.8(7) . . . . ?
C29 C24 P1 Pd1 25.9(9) . . . . ?
C41 C36 P2 C30 129.3(9) . . . . ?
C37 C36 P2 C30 -49.2(11) . . . . ?
C41 C36 P2 C17 -119.2(10) . . . . ?
C37 C36 P2 C17 62.3(10) . . . . ?
C41 C36 P2 Pd1 5.0(10) . . . . ?
C37 C36 P2 Pd1 -173.5(8) . . . . ?
C31 C30 P2 C36 152.7(10) . . . . ?
C35 C30 P2 C36 -36.3(11) . . . . ?
C31 C30 P2 C17 40.5(11) . . . . ?
C35 C30 P2 C17 -148.5(9) . . . . ?
C31 C30 P2 Pd1 -77.5(10) . . . . ?
C35 C30 P2 Pd1 93.4(9) . . . . ?
C16 C17 P2 C36 142.7(9) . . . . ?
C16 C17 P2 C30 -105.6(9) . . . . ?
C16 C17 P2 Pd1 12.8(10) . . . . ?
C51 C50 P3 C44 -107.6(10) . . . . ?
C55 C50 P3 C44 69.2(12) . . . . ?
C51 C50 P3 C42 138.0(10) . . . . ?
C55 C50 P3 C42 -45.2(13) . . . . ?
C51 C50 P3 Pd2 25.4(12) . . . . ?
C55 C50 P3 Pd2 -157.9(10) . . . . ?
C49 C44 P3 C50 -167.8(7) . . . . ?
C45 C44 P3 C50 17.3(9) . . . . ?
C49 C44 P3 C42 -57.1(8) . . . . ?
C45 C44 P3 C42 128.0(8) . . . . ?
C49 C44 P3 Pd2 61.5(8) . . . . ?
C45 C44 P3 Pd2 -113.4(8) . . . . ?
C43 C42 P3 C50 -67.6(8) . . . . ?
C43 C42 P3 C44 -179.7(7) . . . . ?
C43 C42 P3 Pd2 52.7(7) . . . . ?
C67 C62 P4 C56 109.1(11) . . . . ?
C63 C62 P4 C56 -65.3(10) . . . . ?
C67 C62 P4 C43 -139.8(11) . . . . ?
C63 C62 P4 C43 45.7(12) . . . . ?
C67 C62 P4 Pd2 -20.7(12) . . . . ?
C63 C62 P4 Pd2 164.8(9) . . . . ?
C57 C56 P4 C62 147.6(10) . . . . ?
C61 C56 P4 C62 -32.7(12) . . . . ?
C57 C56 P4 C43 35.8(12) . . . . ?
C61 C56 P4 C43 -144.5(11) . . . . ?
C57 C56 P4 Pd2 -82.2(10) . . . . ?
C61 C56 P4 Pd2 97.5(11) . . . . ?
C42 C43 P4 C62 150.4(8) . . . . ?
C42 C43 P4 C56 -100.9(9) . . . . ?
C42 C43 P4 Pd2 24.1(8) . . . . ?
C71 C70 P5 C76 32.9(11) . . . . ?
C75 C70 P5 C76 -155.0(10) . . . . ?
C71 C70 P5 C68 143.2(10) . . . . ?
C75 C70 P5 C68 -44.6(11) . . . . ?
C71 C70 P5 Pd3 -96.1(10) . . . . ?
C75 C70 P5 Pd3 76.1(9) . . . . ?
C81 C76 P5 C70 64.3(12) . . . . ?
C77 C76 P5 C70 -120.0(9) . . . . ?
C81 C76 P5 C68 -48.3(13) . . . . ?
C77 C76 P5 C68 127.3(9) . . . . ?
C81 C76 P5 Pd3 -164.0(10) . . . . ?
C77 C76 P5 Pd3 11.7(10) . . . . ?
C69 C68 P5 C70 177.6(9) . . . . ?
C69 C68 P5 C76 -71.4(10) . . . . ?
C69 C68 P5 Pd3 49.5(9) . . . . ?
C83 C82 P6 C88 -34.9(10) . . . . ?
C87 C82 P6 C88 150.8(8) . . . . ?
C83 C82 P6 C69 -146.7(9) . . . . ?
C87 C82 P6 C69 39.1(9) . . . . ?
C83 C82 P6 Pd3 93.9(8) . . . . ?
C87 C82 P6 Pd3 -80.4(9) . . . . ?
C93 C88 P6 C82 -43.9(15) . . . . ?
C89 C88 P6 C82 139.5(12) . . . . ?
C93 C88 P6 C69 68.4(15) . . . . ?
C89 C88 P6 C69 -108.3(12) . . . . ?
C93 C88 P6 Pd3 -173.3(13) . . . . ?
C89 C88 P6 Pd3 10.1(14) . . . . ?
C68 C69 P6 C82 -99.5(8) . . . . ?
C68 C69 P6 C88 149.0(8) . . . . ?
C68 C69 P6 Pd3 25.6(8) . . . . ?

_refine_diff_density_max         4.057
_refine_diff_density_min         -3.477
_refine_diff_density_rms         0.287

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2109905'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 Br2 N P2 Pd'
_chemical_formula_weight         741.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.71886(11)
_cell_length_b                   16.93137(16)
_cell_length_c                   17.59126(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.4054(9)
_cell_angle_gamma                90
_cell_volume                     2876.63(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11730
_cell_measurement_theta_min      5.0410
_cell_measurement_theta_max      76.2390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    9.669
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.01276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18017
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.634
_diffrn_reflns_theta_max         76.485
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5847
_reflns_number_gt                5252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+1.3912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5007(5) 0.3238(2) 0.6166(2) 0.0292(9) Uani 1 1 d . . . . .
C2 C 0.5821(6) 0.3631(3) 0.5701(3) 0.0403(11) Uani 1 1 d . . . . .
H2 H 0.555657 0.415129 0.554544 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7285(6) 0.2584(3) 0.5650(3) 0.0452(12) Uani 1 1 d . . . . .
H3 H 0.809345 0.235490 0.548508 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6487(5) 0.2138(3) 0.6085(2) 0.0373(10) Uani 1 1 d . . . . .
C5 C 0.5314(5) 0.2462(3) 0.6342(2) 0.0315(9) Uani 1 1 d . . . . .
H5 H 0.473823 0.215660 0.663070 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0486(5) 0.3987(2) 0.5458(2) 0.0304(9) Uani 1 1 d . . . . .
H6A H 0.065363 0.452383 0.526571 0.036 Uiso 1 1 calc R U . . .
H6B H -0.021241 0.372491 0.508894 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0045(5) 0.4038(2) 0.6243(2) 0.0324(9) Uani 1 1 d . . . . .
H7A H -0.035523 0.351038 0.639702 0.039 Uiso 1 1 calc R U . . .
H7B H -0.084442 0.440312 0.621921 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2798(5) 0.3548(2) 0.4644(2) 0.0298(9) Uani 1 1 d . . . . .
C9 C 0.2865(5) 0.4309(3) 0.4343(2) 0.0352(10) Uani 1 1 d . . . . .
H9 H 0.254221 0.474597 0.461253 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3403(5) 0.4431(3) 0.3651(3) 0.0402(11) Uani 1 1 d . . . . .
H10 H 0.344657 0.494949 0.344865 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3872(6) 0.3800(3) 0.3262(3) 0.0472(13) Uani 1 1 d . . . . .
H11 H 0.421650 0.387945 0.278333 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3840(6) 0.3041(3) 0.3571(3) 0.0470(12) Uani 1 1 d . . . . .
H12 H 0.418572 0.260741 0.330765 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3312(5) 0.2918(3) 0.4254(3) 0.0375(10) Uani 1 1 d . . . . .
H13 H 0.329672 0.240001 0.446026 0.045 Uiso 1 1 calc R U . . .
C14 C 0.1551(4) 0.2401(2) 0.5604(2) 0.0263(8) Uani 1 1 d . . . . .
C15 C 0.0859(5) 0.2018(2) 0.4969(2) 0.0322(9) Uani 1 1 d . . . . .
H15 H 0.072577 0.228277 0.449030 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0366(6) 0.1258(3) 0.5031(3) 0.0401(11) Uani 1 1 d . . . . .
H16 H -0.008995 0.099804 0.459460 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0541(6) 0.0874(3) 0.5735(3) 0.0439(12) Uani 1 1 d . . . . .
H17 H 0.018676 0.035519 0.577949 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1221(6) 0.1239(3) 0.6364(3) 0.0417(12) Uani 1 1 d . . . . .
H18 H 0.135273 0.096991 0.684033 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1717(5) 0.2005(2) 0.6304(2) 0.0335(9) Uani 1 1 d . . . . .
H19 H 0.217172 0.226071 0.674291 0.040 Uiso 1 1 calc R U . . .
C20 C 0.0684(5) 0.4265(2) 0.7864(2) 0.0311(9) Uani 1 1 d . . . . .
C21 C -0.0705(5) 0.4141(3) 0.7933(3) 0.0385(10) Uani 1 1 d . . . . .
H21 H -0.134851 0.410069 0.748727 0.046 Uiso 1 1 calc R U . . .
C22 C -0.1164(6) 0.4075(3) 0.8654(3) 0.0423(11) Uani 1 1 d . . . . .
H22 H -0.211905 0.399619 0.869896 0.051 Uiso 1 1 calc R U . . .
C23 C -0.0227(6) 0.4124(3) 0.9301(3) 0.0465(12) Uani 1 1 d . . . . .
H23 H -0.053695 0.407449 0.979207 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1161(6) 0.4246(4) 0.9238(3) 0.0508(13) Uani 1 1 d . . . . .
H24 H 0.180081 0.428539 0.968545 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1621(5) 0.4310(3) 0.8523(3) 0.0426(11) Uani 1 1 d . . . . .
H25 H 0.257828 0.438557 0.848113 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1357(5) 0.5468(2) 0.6797(2) 0.0305(9) Uani 1 1 d . . . . .
C27 C 0.2445(5) 0.5823(3) 0.6498(3) 0.0382(10) Uani 1 1 d . . . . .
H27 H 0.319376 0.551076 0.636449 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2465(6) 0.6637(3) 0.6389(3) 0.0420(11) Uani 1 1 d . . . . .
H28 H 0.323120 0.687678 0.618885 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1385(6) 0.7093(3) 0.6570(3) 0.0409(11) Uani 1 1 d . . . . .
H29 H 0.140493 0.764879 0.649713 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0263(6) 0.6743(3) 0.6858(2) 0.0391(11) Uani 1 1 d . . . . .
H30 H -0.049584 0.705711 0.697476 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0251(5) 0.5931(3) 0.6976(2) 0.0346(10) Uani 1 1 d . . . . .
H31 H -0.051324 0.569162 0.717891 0.042 Uiso 1 1 calc R U . . .
N1 N 0.6962(5) 0.3330(3) 0.5451(3) 0.0483(11) Uani 1 1 d . . . . .
P1 P 0.21061(11) 0.34166(5) 0.55499(5) 0.0257(2) Uani 1 1 d . . . . .
P2 P 0.13558(12) 0.43977(6) 0.69454(6) 0.0275(2) Uani 1 1 d . . . . .
Br1 Br 0.50095(5) 0.41864(3) 0.77511(2) 0.03582(15) Uani 1 1 d . . . . .
Br2 Br 0.69664(7) 0.10732(4) 0.63264(3) 0.05450(19) Uani 1 1 d . . . . .
Pd1 Pd 0.33822(3) 0.38006(2) 0.66100(2) 0.02550(12) Uani 1 1 d . . . . .


_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
C1 C2 1.371(7) . ?
C1 C5 1.375(6) . ?
C1 Pd1 2.071(4) . ?
C2 N1 1.338(7) . ?
C2 H2 0.9500 . ?
C3 N1 1.339(7) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 Br2 1.898(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(6) . ?
C6 P1 1.838(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 P2 1.838(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.391(6) . ?
C8 C9 1.398(6) . ?
C8 P1 1.811(4) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.395(5) . ?
C14 C15 1.398(5) . ?
C14 P1 1.808(4) . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 C25 1.394(6) . ?
C20 P2 1.823(4) . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.372(7) . ?
C26 C31 1.395(7) . ?
C26 P2 1.830(4) . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
P1 Pd1 2.2186(9) . ?
P2 Pd1 2.3469(11) . ?
Br1 Pd1 2.4998(5) . ?

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
C2 C1 C5 118.2(4) . . ?
C2 C1 Pd1 121.1(3) . . ?
C5 C1 Pd1 120.7(3) . . ?
N1 C2 C1 124.4(5) . . ?
N1 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
N1 C3 C4 122.2(5) . . ?
N1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 Br2 120.4(4) . . ?
C5 C4 Br2 119.6(4) . . ?
C1 C5 C4 118.1(4) . . ?
C1 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 P1 108.8(3) . . ?
C7 C6 H6A 109.9 . . ?
P1 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
P1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 C7 P2 109.0(3) . . ?
C6 C7 H7A 109.9 . . ?
P2 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
P2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C13 C8 C9 119.1(4) . . ?
C13 C8 P1 121.9(3) . . ?
C9 C8 P1 118.9(3) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C19 C14 C15 118.7(4) . . ?
C19 C14 P1 119.8(3) . . ?
C15 C14 P1 121.3(3) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.5(4) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.2(4) . . ?
C21 C20 P2 123.1(3) . . ?
C25 C20 P2 117.7(4) . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 119.1(4) . . ?
C27 C26 P2 120.1(3) . . ?
C31 C26 P2 120.8(4) . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C2 N1 C3 116.9(5) . . ?
C14 P1 C8 107.77(18) . . ?
C14 P1 C6 104.3(2) . . ?
C8 P1 C6 104.9(2) . . ?
C14 P1 Pd1 112.13(13) . . ?
C8 P1 Pd1 118.41(15) . . ?
C6 P1 Pd1 108.25(13) . . ?
C20 P2 C26 104.75(18) . . ?
C20 P2 C7 104.1(2) . . ?
C26 P2 C7 104.14(19) . . ?
C20 P2 Pd1 124.28(14) . . ?
C26 P2 Pd1 112.13(16) . . ?
C7 P2 Pd1 105.53(15) . . ?
C1 Pd1 P1 85.79(11) . . ?
C1 Pd1 P2 171.82(11) . . ?
P1 Pd1 P2 86.07(4) . . ?
C1 Pd1 Br1 88.98(10) . . ?
P1 Pd1 Br1 174.73(3) . . ?
P2 Pd1 Br1 99.15(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
C5 C1 C2 N1 -5.4(7) . . . . ?
Pd1 C1 C2 N1 173.5(4) . . . . ?
N1 C3 C4 C5 -0.9(7) . . . . ?
N1 C3 C4 Br2 178.3(4) . . . . ?
C2 C1 C5 C4 4.6(6) . . . . ?
Pd1 C1 C5 C4 -174.3(3) . . . . ?
C3 C4 C5 C1 -1.7(6) . . . . ?
Br2 C4 C5 C1 179.1(3) . . . . ?
P1 C6 C7 P2 51.8(3) . . . . ?
C13 C8 C9 C10 1.8(7) . . . . ?
P1 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C11 C12 C13 C8 0.2(8) . . . . ?
C9 C8 C13 C12 -1.9(7) . . . . ?
P1 C8 C13 C12 -179.4(4) . . . . ?
C19 C14 C15 C16 -1.0(7) . . . . ?
P1 C14 C15 C16 -176.0(4) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C15 C16 C17 C18 -1.2(9) . . . . ?
C16 C17 C18 C19 1.3(9) . . . . ?
C17 C18 C19 C14 -1.2(8) . . . . ?
C15 C14 C19 C18 1.0(7) . . . . ?
P1 C14 C19 C18 176.2(4) . . . . ?
C25 C20 C21 C22 1.0(7) . . . . ?
P2 C20 C21 C22 -177.4(4) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C23 C24 C25 C20 1.0(9) . . . . ?
C21 C20 C25 C24 -1.1(8) . . . . ?
P2 C20 C25 C24 177.4(4) . . . . ?
C31 C26 C27 C28 1.3(7) . . . . ?
P2 C26 C27 C28 -179.4(4) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C27 C26 C31 C30 -0.5(6) . . . . ?
P2 C26 C31 C30 -179.8(3) . . . . ?
C1 C2 N1 C3 2.7(7) . . . . ?
C4 C3 N1 C2 0.5(7) . . . . ?
C19 C14 P1 C8 143.7(4) . . . . ?
C15 C14 P1 C8 -41.3(4) . . . . ?
C19 C14 P1 C6 -105.2(4) . . . . ?
C15 C14 P1 C6 69.8(4) . . . . ?
C19 C14 P1 Pd1 11.7(4) . . . . ?
C15 C14 P1 Pd1 -173.3(3) . . . . ?
C13 C8 P1 C14 -23.8(4) . . . . ?
C9 C8 P1 C14 158.7(4) . . . . ?
C13 C8 P1 C6 -134.4(4) . . . . ?
C9 C8 P1 C6 48.0(4) . . . . ?
C13 C8 P1 Pd1 104.8(4) . . . . ?
C9 C8 P1 Pd1 -72.8(4) . . . . ?
C7 C6 P1 C14 77.0(3) . . . . ?
C7 C6 P1 C8 -169.8(3) . . . . ?
C7 C6 P1 Pd1 -42.5(3) . . . . ?
C21 C20 P2 C26 92.8(4) . . . . ?
C25 C20 P2 C26 -85.7(4) . . . . ?
C21 C20 P2 C7 -16.3(4) . . . . ?
C25 C20 P2 C7 165.3(4) . . . . ?
C21 C20 P2 Pd1 -136.6(3) . . . . ?
C25 C20 P2 Pd1 45.0(4) . . . . ?
C27 C26 P2 C20 139.2(4) . . . . ?
C31 C26 P2 C20 -41.5(4) . . . . ?
C27 C26 P2 C7 -111.7(4) . . . . ?
C31 C26 P2 C7 67.5(4) . . . . ?
C27 C26 P2 Pd1 1.9(4) . . . . ?
C31 C26 P2 Pd1 -178.9(3) . . . . ?
C6 C7 P2 C20 -170.4(3) . . . . ?
C6 C7 P2 C26 80.1(3) . . . . ?
C6 C7 P2 Pd1 -38.2(3) . . . . ?

_refine_diff_density_max         1.353
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2109907'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_7                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ... 0.46
RESPONSE: This is attributed to severe low crystallinity.
After repeated crystallization and diffraction experiments, 
This represents the best of all.
We believe this structure meets the purpose of structure 
elucidation.
;
_vrf_PLAT082_7                   
;
PROBLEM: High R1 Value ... 0.16
RESPONSE: This is attributed to severe low crystallinity.
After repeated crystallization and diffraction experiments, 
This represents the best of all.
We believe this structure meets the purpose of structure 
elucidation.
;
_vrf_PLAT097_7                   
;
PROBLEM: Large Reported Max. (Positive) Residual Density 
5.38 eA-3
RESPONSE: This is attributed to severe low crystallinity.
The maximum positive residual density is surrounding the Pd atom.
We believe this structure meets the purpose of structure 
elucidation.
;
_vrf_PLAT250_7                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ... 4.5
RESPONSE: This is attributed to severe low crystallinity.
After repeated crystallization and diffraction experiments, 
This represents the best of all.
We believe this structure meets the purpose of structure 
elucidation.
;
_vrf_PLAT342_7                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ... 0.02397 Ang.
RESPONSE: This is attributed to severe low crystallinity.
After repeated crystallization and diffraction experiments, 
This represents the best of all.
We believe this structure meets the purpose of structure 
elucidation.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Br2 Cl3 N P2 Pd'
_chemical_formula_weight         909.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.88724(13)
_cell_length_b                   19.9861(2)
_cell_length_c                   15.1044(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0850(12)
_cell_angle_gamma                90
_cell_volume                     3561.11(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10950
_cell_measurement_theta_min      4.3490
_cell_measurement_theta_max      75.9420

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    9.964
_shelx_estimated_absorpt_T_min   0.046
_shelx_estimated_absorpt_T_max   0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19825
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.686
_diffrn_reflns_theta_max         76.566
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7180
_reflns_number_gt                5382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7180
_refine_ls_number_parameters     383
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1562
_refine_ls_wR_factor_ref         0.4643
_refine_ls_wR_factor_gt          0.4345
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_restrained_S_all      1.905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8214(10) 0.2881(6) 0.7491(13) 0.058(5) Uani 1 1 d . . . . .
C2 C 0.8962(10) 0.2769(8) 0.6914(11) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.869209 0.279709 0.629649 0.062 Uiso 1 1 calc R U . . .
C3 C 1.0446(13) 0.2581(7) 0.8032(13) 0.065(3) Uani 1 1 d . . . . .
H3 H 1.121923 0.247684 0.821758 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9776(12) 0.2684(8) 0.8625(13) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.8627(12) 0.2845(7) 0.8405(13) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.814768 0.292545 0.885316 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3927(9) 0.2341(6) 0.6880(9) 0.041(3) Uani 1 1 d . . . . .
C7 C 0.4684(9) 0.1798(6) 0.6956(9) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.4258(10) 0.1148(6) 0.6924(10) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.477178 0.078191 0.698946 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3121(11) 0.1025(6) 0.6802(11) 0.053(4) Uani 1 1 d . . . . .
H9 H 0.284529 0.057868 0.676066 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2365(10) 0.1565(7) 0.6737(10) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.157062 0.148677 0.666794 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2777(10) 0.2210(6) 0.6775(10) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.225790 0.257320 0.672796 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3945(10) 0.3568(6) 0.7852(10) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.3608(10) 0.3186(7) 0.8562(11) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.361578 0.271105 0.853099 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3268(12) 0.3496(7) 0.9299(11) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.304114 0.323021 0.976706 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3248(13) 0.4187(8) 0.9373(12) 0.060(4) Uani 1 1 d . . . . .
H15 H 0.301268 0.440310 0.987927 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3606(12) 0.4560(7) 0.8638(10) 0.053(4) Uani 1 1 d . . . . .
H16 H 0.361303 0.503521 0.866395 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3922(10) 0.4263(6) 0.7937(11) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.414273 0.453052 0.746795 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3921(12) 0.3602(7) 0.5884(11) 0.056(4) Uani 1 1 d . U . . .
C19 C 0.2809(18) 0.3590(12) 0.5598(19) 0.120(8) Uani 1 1 d . U . . .
H19 H 0.230059 0.339002 0.595846 0.144 Uiso 1 1 calc R U . . .
C20 C 0.240(2) 0.3860(13) 0.480(2) 0.120(8) Uani 1 1 d . U . . .
H20 H 0.160567 0.386053 0.461883 0.144 Uiso 1 1 calc R U . . .
C21 C 0.308(2) 0.4120(16) 0.4274(18) 0.117(8) Uani 1 1 d . U . . .
H21 H 0.281507 0.425359 0.368081 0.140 Uiso 1 1 calc R U . . .
C22 C 0.412(2) 0.418(2) 0.460(2) 0.171(11) Uani 1 1 d . U . . .
H22 H 0.463430 0.436504 0.422803 0.205 Uiso 1 1 calc R U . . .
C23 C 0.4561(18) 0.4006(19) 0.548(2) 0.148(10) Uani 1 1 d . U . . .
H23 H 0.527117 0.416577 0.575199 0.178 Uiso 1 1 calc R U . . .
C24 C 0.6792(9) 0.1541(6) 0.6240(9) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.7919(10) 0.1315(7) 0.6347(12) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.838544 0.138035 0.689748 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8342(12) 0.1000(8) 0.5656(13) 0.064(5) Uani 1 1 d . . . . .
H26 H 0.910296 0.084360 0.573346 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7678(14) 0.0905(7) 0.4840(14) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.797742 0.069642 0.435379 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6566(12) 0.1124(7) 0.4762(10) 0.052(4) Uani 1 1 d . . . . .
H28 H 0.609294 0.105461 0.421558 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6135(12) 0.1433(7) 0.5440(10) 0.052(4) Uani 1 1 d . . . . .
H29 H 0.536716 0.157695 0.536194 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6665(10) 0.1556(6) 0.8200(9) 0.043(3) Uani 1 1 d . U . . .
C31 C 0.7099(12) 0.0908(7) 0.8245(10) 0.050(3) Uani 1 1 d . U . . .
H31 H 0.716095 0.065789 0.771874 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7442(16) 0.0635(9) 0.9095(14) 0.076(5) Uani 1 1 d . U . . .
H32 H 0.773026 0.019178 0.915002 0.091 Uiso 1 1 calc R U . . .
C33 C 0.736(2) 0.0987(11) 0.9791(13) 0.089(6) Uani 1 1 d . U . . .
H33 H 0.762633 0.079424 1.035379 0.106 Uiso 1 1 calc R U . . .
C34 C 0.692(2) 0.1640(12) 0.9783(12) 0.090(6) Uani 1 1 d . U . . .
H34 H 0.682327 0.187011 1.031950 0.108 Uiso 1 1 calc R U . . .
C35 C 0.6616(15) 0.1932(8) 0.8942(12) 0.063(4) Uani 1 1 d . U . . .
H35 H 0.638104 0.238675 0.889310 0.076 Uiso 1 1 calc R U . . .
N1 N 1.0069(10) 0.2619(8) 0.7139(10) 0.065(4) Uani 1 1 d . . . . .
P1 P 0.4530(2) 0.31806(14) 0.6930(2) 0.0398(8) Uani 1 1 d . . . . .
P2 P 0.6206(3) 0.19742(13) 0.7135(3) 0.0404(8) Uani 1 1 d . . . . .
Br1 Br 0.68524(12) 0.42930(7) 0.73055(12) 0.0555(6) Uani 1 1 d . . . . .
Br2 Br 1.03524(14) 0.26309(12) 0.98665(14) 0.0810(8) Uani 1 1 d . . . . .
Pd1 Pd 0.64909(6) 0.30728(4) 0.71839(7) 0.0415(4) Uani 1 1 d . . . . .
C36 C -0.0247(16) 0.4658(13) 0.7156(18) 0.098(8) Uani 1 1 d . . . . .
H36 H -0.097691 0.445362 0.728479 0.117 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0352(5) 0.5520(4) 0.7172(6) 0.124(3) Uani 1 1 d . . . . .
Cl2 Cl 0.0812(9) 0.4406(4) 0.7919(10) 0.242(8) Uani 1 1 d . . . . .
Cl3 Cl 0.0027(13) 0.4431(7) 0.6079(10) 0.229(7) Uani 1 1 d . . . . .


_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
C1 C2 1.34(2) . ?
C1 C5 1.41(2) . ?
C1 Pd1 2.080(11) . ?
C2 N1 1.352(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.29(3) . ?
C3 N1 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(18) . ?
C4 Br2 1.918(18) . ?
C5 H5 0.9500 . ?
C6 C11 1.382(16) . ?
C6 C7 1.405(15) . ?
C6 P1 1.823(12) . ?
C7 C8 1.393(17) . ?
C7 P2 1.830(12) . ?
C8 C9 1.364(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.395(17) . ?
C12 C13 1.41(2) . ?
C12 P1 1.806(17) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.39(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.45(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.31(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.31(3) . ?
C18 C19 1.34(2) . ?
C18 P1 1.857(14) . ?
C19 C20 1.35(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.31(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.29(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.374(16) . ?
C24 C25 1.404(15) . ?
C24 P2 1.815(14) . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.36(2) . ?
C30 C31 1.393(16) . ?
C30 P2 1.835(13) . ?
C31 C32 1.41(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.28(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
P1 Pd1 2.325(3) . ?
P2 Pd1 2.221(3) . ?
Br1 Pd1 2.4792(15) . ?
C36 Cl2 1.68(2) . ?
C36 Cl1 1.73(3) . ?
C36 Cl3 1.76(3) . ?
C36 H36 1.0000 . ?

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
C2 C1 C5 116.8(12) . . ?
C2 C1 Pd1 126.9(11) . . ?
C5 C1 Pd1 116.3(13) . . ?
C1 C2 N1 125.3(15) . . ?
C1 C2 H2 117.4 . . ?
N1 C2 H2 117.4 . . ?
C4 C3 N1 121.4(12) . . ?
C4 C3 H3 119.3 . . ?
N1 C3 H3 119.3 . . ?
C3 C4 C5 122.7(17) . . ?
C3 C4 Br2 119.6(10) . . ?
C5 C4 Br2 117.7(16) . . ?
C4 C5 C1 117.0(19) . . ?
C4 C5 H5 121.5 . . ?
C1 C5 H5 121.5 . . ?
C11 C6 C7 118.6(11) . . ?
C11 C6 P1 123.9(9) . . ?
C7 C6 P1 117.5(9) . . ?
C8 C7 C6 119.4(10) . . ?
C8 C7 P2 122.2(8) . . ?
C6 C7 P2 118.4(9) . . ?
C9 C8 C7 121.5(11) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.2(11) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 119.8(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 121.6(11) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C17 C12 C13 117.2(15) . . ?
C17 C12 P1 120.8(13) . . ?
C13 C12 P1 121.7(10) . . ?
C14 C13 C12 120.5(13) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.6(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 116.3(15) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 H15 121.9 . . ?
C17 C16 C15 121.9(13) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 122.5(15) . . ?
C16 C17 H17 118.8 . . ?
C12 C17 H17 118.8 . . ?
C23 C18 C19 117.7(15) . . ?
C23 C18 P1 119.4(11) . . ?
C19 C18 P1 122.1(16) . . ?
C18 C19 C20 121(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 121(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 116(2) . . ?
C22 C21 H21 121.8 . . ?
C20 C21 H21 121.8 . . ?
C21 C22 C23 124(3) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C18 C23 C22 115(2) . . ?
C18 C23 H23 122.3 . . ?
C22 C23 H23 122.3 . . ?
C29 C24 C25 118.8(13) . . ?
C29 C24 P2 120.1(10) . . ?
C25 C24 P2 121.1(11) . . ?
C26 C25 C24 119.8(13) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.1(13) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 117.6(17) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C29 C28 C27 122.0(13) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C24 120.7(12) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C35 C30 C31 121.9(12) . . ?
C35 C30 P2 115.7(10) . . ?
C31 C30 P2 122.3(10) . . ?
C30 C31 C32 118.0(13) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C33 C32 C31 119.7(14) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 124.6(16) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 H33 117.7 . . ?
C35 C34 C33 116.6(17) . . ?
C35 C34 H34 121.7 . . ?
C33 C34 H34 121.7 . . ?
C30 C35 C34 119.0(14) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C2 N1 C3 116.7(15) . . ?
C12 P1 C6 103.9(7) . . ?
C12 P1 C18 108.3(7) . . ?
C6 P1 C18 105.8(6) . . ?
C12 P1 Pd1 112.7(3) . . ?
C6 P1 Pd1 107.6(3) . . ?
C18 P1 Pd1 117.4(6) . . ?
C24 P2 C7 105.1(6) . . ?
C24 P2 C30 109.6(6) . . ?
C7 P2 C30 102.9(6) . . ?
C24 P2 Pd1 115.2(5) . . ?
C7 P2 Pd1 109.8(4) . . ?
C30 P2 Pd1 113.1(4) . . ?
C1 Pd1 P2 88.1(4) . . ?
C1 Pd1 P1 173.6(5) . . ?
P2 Pd1 P1 86.59(11) . . ?
C1 Pd1 Br1 90.5(3) . . ?
P2 Pd1 Br1 177.49(10) . . ?
P1 Pd1 Br1 94.71(8) . . ?
Cl2 C36 Cl1 109.9(11) . . ?
Cl2 C36 Cl3 110.4(16) . . ?
Cl1 C36 Cl3 107.0(16) . . ?
Cl2 C36 H36 109.8 . . ?
Cl1 C36 H36 109.8 . . ?
Cl3 C36 H36 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 N1 1(2) . . . . ?
Pd1 C1 C2 N1 -177.2(12) . . . . ?
N1 C3 C4 C5 0(3) . . . . ?
N1 C3 C4 Br2 -179.5(12) . . . . ?
C3 C4 C5 C1 1(2) . . . . ?
Br2 C4 C5 C1 -179.9(10) . . . . ?
C2 C1 C5 C4 -1(2) . . . . ?
Pd1 C1 C5 C4 177.1(11) . . . . ?
C11 C6 C7 C8 0(2) . . . . ?
P1 C6 C7 C8 179.8(11) . . . . ?
C11 C6 C7 P2 -177.8(11) . . . . ?
P1 C6 C7 P2 2.0(16) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
P2 C7 C8 C9 179.1(13) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
C7 C6 C11 C10 0(2) . . . . ?
P1 C6 C11 C10 179.7(12) . . . . ?
C17 C12 C13 C14 0.3(16) . . . . ?
P1 C12 C13 C14 173.7(9) . . . . ?
C12 C13 C14 C15 -0.3(18) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 0.6(19) . . . . ?
C15 C16 C17 C12 -0.6(19) . . . . ?
C13 C12 C17 C16 0.2(17) . . . . ?
P1 C12 C17 C16 -173.3(9) . . . . ?
C23 C18 C19 C20 15(5) . . . . ?
P1 C18 C19 C20 -175(2) . . . . ?
C18 C19 C20 C21 2(5) . . . . ?
C19 C20 C21 C22 -9(6) . . . . ?
C20 C21 C22 C23 -1(7) . . . . ?
C19 C18 C23 C22 -23(5) . . . . ?
P1 C18 C23 C22 166(3) . . . . ?
C21 C22 C23 C18 17(7) . . . . ?
C29 C24 C25 C26 1(2) . . . . ?
P2 C24 C25 C26 -178.9(12) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C24 0(2) . . . . ?
C25 C24 C29 C28 -1(2) . . . . ?
P2 C24 C29 C28 178.6(12) . . . . ?
C35 C30 C31 C32 3(2) . . . . ?
P2 C30 C31 C32 179.1(13) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C31 C32 C33 C34 2(4) . . . . ?
C32 C33 C34 C35 -5(4) . . . . ?
C31 C30 C35 C34 -6(3) . . . . ?
P2 C30 C35 C34 177.9(16) . . . . ?
C33 C34 C35 C30 6(3) . . . . ?
C1 C2 N1 C3 0(2) . . . . ?
C4 C3 N1 C2 0(2) . . . . ?
C17 C12 P1 C6 -160.3(9) . . . . ?
C13 C12 P1 C6 26.6(10) . . . . ?
C17 C12 P1 C18 -48.1(10) . . . . ?
C13 C12 P1 C18 138.8(9) . . . . ?
C17 C12 P1 Pd1 83.6(9) . . . . ?
C13 C12 P1 Pd1 -89.6(9) . . . . ?
C11 C6 P1 C12 57.4(14) . . . . ?
C7 C6 P1 C12 -122.4(11) . . . . ?
C11 C6 P1 C18 -56.6(15) . . . . ?
C7 C6 P1 C18 123.6(12) . . . . ?
C11 C6 P1 Pd1 177.1(12) . . . . ?
C7 C6 P1 Pd1 -2.7(13) . . . . ?
C23 C18 P1 C12 107(3) . . . . ?
C19 C18 P1 C12 -63(2) . . . . ?
C23 C18 P1 C6 -142(2) . . . . ?
C19 C18 P1 C6 48(2) . . . . ?
C23 C18 P1 Pd1 -22(3) . . . . ?
C19 C18 P1 Pd1 168.3(19) . . . . ?
C29 C24 P2 C7 28.1(13) . . . . ?
C25 C24 P2 C7 -152.3(12) . . . . ?
C29 C24 P2 C30 138.1(11) . . . . ?
C25 C24 P2 C30 -42.2(13) . . . . ?
C29 C24 P2 Pd1 -92.9(11) . . . . ?
C25 C24 P2 Pd1 86.7(12) . . . . ?
C8 C7 P2 C24 57.6(14) . . . . ?
C6 C7 P2 C24 -124.8(12) . . . . ?
C8 C7 P2 C30 -57.2(13) . . . . ?
C6 C7 P2 C30 120.4(12) . . . . ?
C8 C7 P2 Pd1 -178.0(11) . . . . ?
C6 C7 P2 Pd1 -0.3(13) . . . . ?
C35 C30 P2 C24 159.2(12) . . . . ?
C31 C30 P2 C24 -17.2(14) . . . . ?
C35 C30 P2 C7 -89.3(13) . . . . ?
C31 C30 P2 C7 94.3(13) . . . . ?
C35 C30 P2 Pd1 29.1(14) . . . . ?
C31 C30 P2 Pd1 -147.2(11) . . . . ?

_refine_diff_density_max         5.375
_refine_diff_density_min         -3.680
_refine_diff_density_rms         0.375

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2109904'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         '1(C41 H33 Br2 N1 P2 Pd)'
_chemical_formula_sum            'C41 H33 Br2 N P2 Pd'
_chemical_formula_weight         867.895
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           ' P -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   12.3363(1)
_cell_length_b                   11.9708(1)
_cell_length_c                   24.3472(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.473(1)
_cell_angle_gamma                90
_cell_volume                     3579.09(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.00
_cell_measurement_reflns_used    12979
_cell_measurement_theta_min      4.1320
_cell_measurement_theta_max      76.0890
_exptl_absorpt_coefficient_mu    7.873
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1729.958
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9697
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21865
_diffrn_reflns_point_group_measured_fraction_full 0.7326
_diffrn_reflns_point_group_measured_fraction_max 0.6941
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.45
_diffrn_reflns_theta_min         3.65
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9697
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.418
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              30
_reflns_limit_l_min              -28
_reflns_number_gt                10039
_reflns_number_total             10434
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6811
_refine_diff_density_min         -1.1258
_refine_diff_density_rms         0.0922
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_d_res_high            0.7930
_refine_ls_d_res_low             12.1181
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    159
_refine_ls_number_parameters     891
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.0388
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+8.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1277
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.673(8)
 0.327(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1B)
Uanis(C2) = Uanis(C2B)
Uanis(N1) = Uanis(N1B)
Uanis(C3) = Uanis(C3B)
Uanis(C4) = Uanis(C4B)
Uanis(C5) = Uanis(C5B)
Uanis(Br2) = Uanis(Br2B)
Uanis(C42) = Uanis(C42B)
Uanis(C43) = Uanis(C43B)
Uanis(N2) = Uanis(N2B)
Uanis(C44) = Uanis(C44B)
Uanis(C45) = Uanis(C45B)
Uanis(C46) = Uanis(C46B)
Uanis(Br4) = Uanis(Br4B)
4. Same fragment restrains
{C1, C2, N1, C3, C4, C5, Br2} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1B, C2B, N1B, C3B, C4B, C5B, Br2B}
{C42, C43, N2, C44, C45, C46, Br4} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C42B, C43B, N2B, C44B, C45B, C46B, Br4B}
5. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(N1B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=
 Sof(H5B)=Sof(Br2B)=Sof(C42B)=Sof(C43B)=Sof(H43B)=Sof(N2B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(C46B)=Sof(H46B)=Sof(Br4B)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(N1)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=
 Sof(Br2)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(N2)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(C46)=Sof(H46)=Sof(Br4)=FVAR(1)
 U22(N2B)=4.9492*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C2B(H2B), C3B(H3B), C5B(H5B), C43(H43), C44(H44),
 C46(H46), C43B(H43B), C44B(H44B), C46B(H46B), C7(H7), C8(H8), C9(H9), C10(H10),
  C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78),
 C79(H79), C80(H80), C81(H81), C82(H82)
;
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_refinement_flags_posn
_atom_site_disorder_group
C1 C 0.8144(6) 0.2845(7) 0.2840(3) 0.0296(17) Uani 0.9233(19) D 1
C2 C 0.9235(6) 0.2834(8) 0.2735(3) 0.0350(18) Uani 0.9233(19) D 1
H2 H 0.9767(6) 0.2986(8) 0.3034(3) 0.042(2) Uiso 0.9233(19) R 1
N1 N 0.9586(5) 0.2625(8) 0.2241(3) 0.0426(18) Uani 0.9233(19) D 1
C3 C 0.8839(6) 0.2465(9) 0.1819(3) 0.039(2) Uani 0.9233(19) D 1
H3 H 0.9069(6) 0.2342(9) 0.1462(3) 0.047(2) Uiso 0.9233(19) R 1
C4 C 0.7747(7) 0.2471(8) 0.1882(4) 0.040(2) Uani 0.9233(19) D 1
C5 C 0.7361(6) 0.2651(8) 0.2388(3) 0.0314(18) Uani 0.9233(19) D 1
H5 H 0.6603(6) 0.2645(8) 0.2431(3) 0.038(2) Uiso 0.9233(19) R 1
Br2 Br 0.67339(4) 0.22585(12) 0.12492(3) 0.0581(3) Uani 0.9233(19) D 1
C1B C 0.6956(12) 0.258(8) 0.2759(11) 0.0296(17) Uani 0.0767(19) D 2
C2B C 0.5844(12) 0.248(9) 0.2613(11) 0.0350(18) Uani 0.0767(19) D 2
H2B H 0.5388(12) 0.257(9) 0.2903(11) 0.042(2) Uiso 0.0767(19) R 2
N1B N 0.5336(10) 0.227(8) 0.2110(8) 0.0426(18) Uani 0.0767(19) D 2
C3B C 0.6003(12) 0.226(10) 0.1700(10) 0.039(2) Uani 0.0767(19) D 2
H3B H 0.5704(12) 0.227(10) 0.1326(10) 0.047(2) Uiso 0.0767(19) R 2
C4B C 0.7093(12) 0.225(9) 0.1821(10) 0.040(2) Uani 0.0767(19) D 2
C5B C 0.7632(12) 0.250(12) 0.2331(11) 0.0314(18) Uani 0.0767(19) D 2
H5B H 0.8397(12) 0.261(12) 0.2385(11) 0.038(2) Uiso 0.0767(19) R 2
Br2B Br 0.79541(4) 0.2244(14) 0.12320(4) 0.0581(3) Uani 0.0767(19) D 2
C42 C 0.3063(6) 0.7488(7) 0.7207(3) 0.0314(17) Uani 0.9233(19) D 1
C43 C 0.4152(6) 0.7275(9) 0.7369(3) 0.039(2) Uani 0.9233(19) D 1
H43 H 0.4639(6) 0.7322(9) 0.7090(3) 0.047(2) Uiso 0.9233(19) R 1
N2 N 0.4580(6) 0.7014(8) 0.7866(3) 0.052(2) Uani 0.9233(19) D 1
C44 C 0.3899(7) 0.7001(9) 0.8269(4) 0.046(2) Uani 0.9233(19) D 1
H44 H 0.4181(7) 0.6850(9) 0.8638(4) 0.055(3) Uiso 0.9233(19) R 1
C45 C 0.2792(6) 0.7205(8) 0.8151(4) 0.039(2) Uani 0.9233(19) D 1
C46 C 0.2367(7) 0.7427(9) 0.7620(3) 0.0333(19) Uani 0.9233(19) D 1
H46 H 0.1606(7) 0.7536(9) 0.7537(3) 0.040(2) Uiso 0.9233(19) R 1
Br4 Br 0.18928(4) 0.72442(14) 0.87380(3) 0.0682(4) Uani 0.9233(19) D 1
C42B C 0.1880(12) 0.754(8) 0.7095(11) 0.0314(17) Uani 0.0767(19) D 2
C43B C 0.0757(12) 0.761(9) 0.7138(11) 0.039(2) Uani 0.0767(19) D 2
H43B H 0.0273(12) 0.777(9) 0.6821(11) 0.047(2) Uiso 0.0767(19) R 2
N2B N 0.0376(10) 0.745(8) 0.7617(9) 0.052(2) Uani 0.0767(19) D 2
C44B C 0.1059(12) 0.697(7) 0.8017(12) 0.046(2) Uani 0.0767(19) D 2
H44B H 0.0788(12) 0.645(7) 0.8268(12) 0.055(3) Uiso 0.0767(19) R 2
C45B C 0.2160(12) 0.723(7) 0.8055(11) 0.039(2) Uani 0.0767(19) D 2
C46B C 0.2556(13) 0.761(10) 0.7575(11) 0.0333(19) Uani 0.0767(19) D 2
H46B H 0.3270(13) 0.791(10) 0.7578(11) 0.040(2) Uiso 0.0767(19) R 2
Br4B Br 0.31361(4) 0.6859(17) 0.86711(4) 0.0682(4) Uani 0.0767(19) D 2
C6 C 0.7495(6) 0.5409(7) 0.2631(3) 0.0355(18) Uani 1.000000 . .
C7 C 0.8400(6) 0.5324(7) 0.2332(3) 0.0367(18) Uani 1.000000 . .
H7 H 0.9094(6) 0.5167(7) 0.2519(3) 0.044(2) Uiso 1.000000 R .
C8 C 0.8300(7) 0.5464(8) 0.1767(4) 0.045(2) Uani 1.000000 . .
H8 H 0.8929(7) 0.5424(8) 0.1571(4) 0.054(3) Uiso 1.000000 R .
C9 C 0.7298(7) 0.5662(9) 0.1484(4) 0.049(2) Uani 1.000000 . .
H9 H 0.7225(7) 0.5719(9) 0.1093(4) 0.059(3) Uiso 1.000000 R .
C10 C 0.6420(7) 0.5774(10) 0.1772(4) 0.053(3) Uani 1.000000 . .
H10 H 0.5737(7) 0.5963(10) 0.1581(4) 0.064(3) Uiso 1.000000 R .
C11 C 0.6491(7) 0.5618(9) 0.2349(4) 0.044(2) Uani 1.000000 . .
H11 H 0.5856(7) 0.5657(9) 0.2540(4) 0.053(3) Uiso 1.000000 R .
C12 C 0.8939(6) 0.5732(6) 0.3609(3) 0.0297(16) Uani 1.000000 . .
C13 C 0.9189(7) 0.6816(7) 0.3428(4) 0.040(2) Uani 1.000000 . .
H13 H 0.8675(7) 0.7211(7) 0.3186(4) 0.048(2) Uiso 1.000000 R .
C14 C 1.0171(7) 0.7298(8) 0.3602(4) 0.049(2) Uani 1.000000 . .
H14 H 1.0335(7) 0.8025(8) 0.3477(4) 0.059(3) Uiso 1.000000 R .
C15 C 1.0928(7) 0.6732(8) 0.3960(4) 0.046(2) Uani 1.000000 . .
H15 H 1.1604(7) 0.7073(8) 0.4081(4) 0.056(3) Uiso 1.000000 R .
C16 C 1.0692(7) 0.5671(9) 0.4138(4) 0.053(2) Uani 1.000000 . .
H16 H 1.1200(7) 0.5279(9) 0.4385(4) 0.063(3) Uiso 1.000000 R .
C17 C 0.9707(7) 0.5187(8) 0.3951(4) 0.041(2) Uani 1.000000 . .
H17 H 0.9559(7) 0.4448(8) 0.4065(4) 0.049(2) Uiso 1.000000 R .
C18 C 0.6589(6) 0.5849(7) 0.3660(3) 0.0324(17) Uani 1.000000 . .
C19 C 0.5521(6) 0.5418(8) 0.3573(4) 0.041(2) Uani 1.000000 . .
H19 H 0.5388(6) 0.4752(8) 0.3365(4) 0.049(2) Uiso 1.000000 R .
C20 C 0.4666(7) 0.5961(10) 0.3789(4) 0.055(3) Uani 1.000000 . .
H20 H 0.3943(7) 0.5687(10) 0.3716(4) 0.066(3) Uiso 1.000000 R .
C21 C 0.4869(8) 0.6901(9) 0.4110(5) 0.061(3) Uani 1.000000 . .
H21 H 0.4286(8) 0.7267(9) 0.4264(5) 0.073(4) Uiso 1.000000 R .
C22 C 0.5917(9) 0.7316(9) 0.4210(5) 0.064(3) Uani 1.000000 . .
H22 H 0.6057(9) 0.7956(9) 0.4436(5) 0.077(4) Uiso 1.000000 R .
C23 C 0.6753(8) 0.6790(8) 0.3977(4) 0.050(2) Uani 1.000000 . .
H23 H 0.7467(8) 0.7090(8) 0.4038(4) 0.060(3) Uiso 1.000000 R .
C24 C 0.6778(6) 0.0834(7) 0.4239(3) 0.0341(17) Uani 1.000000 . .
C25 C 0.5729(7) 0.1178(8) 0.4081(4) 0.043(2) Uani 1.000000 . .
H25 H 0.5584(7) 0.1640(8) 0.3766(4) 0.052(2) Uiso 1.000000 R .
C26 C 0.4876(7) 0.0847(10) 0.4385(4) 0.057(3) Uani 1.000000 . .
H26 H 0.4154(7) 0.1078(10) 0.4268(4) 0.069(3) Uiso 1.000000 R .
C27 C 0.5061(8) 0.0210(9) 0.4839(4) 0.062(3) Uani 1.000000 . .
H27 H 0.4478(8) -0.0007(9) 0.5044(4) 0.075(4) Uiso 1.000000 R .
C28 C 0.6118(9) -0.0124(9) 0.5002(4) 0.059(3) Uani 1.000000 . .
H28 H 0.6255(9) -0.0575(9) 0.5322(4) 0.071(4) Uiso 1.000000 R .
C29 C 0.6979(8) 0.0185(8) 0.4710(4) 0.049(2) Uani 1.000000 . .
H29 H 0.7700(8) -0.0046(8) 0.4830(4) 0.059(3) Uiso 1.000000 R .
C30 C 0.7812(6) 0.0235(6) 0.3277(3) 0.0319(17) Uani 1.000000 . .
C31 C 0.8696(6) 0.0171(7) 0.2956(3) 0.0351(18) Uani 1.000000 . .
H31 H 0.9303(6) 0.0654(7) 0.3033(3) 0.042(2) Uiso 1.000000 R .
C32 C 0.8689(7) -0.0588(8) 0.2531(4) 0.042(2) Uani 1.000000 . .
H32 H 0.9300(7) -0.0639(8) 0.2322(4) 0.050(2) Uiso 1.000000 R .
C33 C 0.7788(7) -0.1285(8) 0.2403(4) 0.046(2) Uani 1.000000 . .
H33 H 0.7777(7) -0.1801(8) 0.2106(4) 0.055(3) Uiso 1.000000 R .
C34 C 0.6922(7) -0.1208(8) 0.2715(4) 0.046(2) Uani 1.000000 . .
H34 H 0.6307(7) -0.1678(8) 0.2633(4) 0.056(3) Uiso 1.000000 R .
C35 C 0.6929(7) -0.0439(6) 0.3157(3) 0.0373(18) Uani 1.000000 . .
H35 H 0.6323(7) -0.0392(6) 0.3369(3) 0.045(2) Uiso 1.000000 R .
C36 C 0.9126(6) 0.1052(6) 0.4237(3) 0.0299(15) Uani 1.000000 . .
C37 C 0.9686(7) 0.1924(7) 0.4516(4) 0.0381(19) Uani 1.000000 . .
H37 H 0.9379(7) 0.2653(7) 0.4498(4) 0.046(2) Uiso 1.000000 R .
C38 C 1.0665(7) 0.1757(8) 0.4814(4) 0.046(2) Uani 1.000000 . .
H38 H 1.1033(7) 0.2369(8) 0.4996(4) 0.055(3) Uiso 1.000000 R .
C39 C 1.1126(7) 0.0710(9) 0.4854(4) 0.048(2) Uani 1.000000 . .
H39 H 1.1815(7) 0.0602(9) 0.5057(4) 0.058(3) Uiso 1.000000 R .
C40 C 1.0579(7) -0.0187(8) 0.4597(3) 0.042(2) Uani 1.000000 . .
H40 H 1.0884(7) -0.0915(8) 0.4634(3) 0.050(2) Uiso 1.000000 R .
C41 C 0.9588(7) -0.0032(7) 0.4285(3) 0.0373(18) Uani 1.000000 . .
H41 H 0.9222(7) -0.0648(7) 0.4104(3) 0.045(2) Uiso 1.000000 R .
C47 C 0.2357(6) 0.5076(6) 0.6733(3) 0.0287(16) Uani 1.000000 . .
C48 C 0.1519(7) 0.5084(7) 0.7088(4) 0.0376(19) Uani 1.000000 . .
H48 H 0.0913(7) 0.5569(7) 0.7016(4) 0.045(2) Uiso 1.000000 R .
C49 C 0.1582(7) 0.4378(8) 0.7546(3) 0.040(2) Uani 1.000000 . .
H49 H 0.1030(7) 0.4409(8) 0.7792(3) 0.049(2) Uiso 1.000000 R .
C50 C 0.2432(7) 0.3639(7) 0.7645(4) 0.040(2) Uani 1.000000 . .
H50 H 0.2458(7) 0.3147(7) 0.7952(4) 0.048(2) Uiso 1.000000 R .
C51 C 0.3251(7) 0.3618(8) 0.7292(4) 0.042(2) Uani 1.000000 . .
H51 H 0.3845(7) 0.3117(8) 0.7361(4) 0.051(2) Uiso 1.000000 R .
C52 C 0.3210(6) 0.4315(7) 0.6842(3) 0.0348(17) Uani 1.000000 . .
H52 H 0.3771(6) 0.4280(7) 0.6602(3) 0.042(2) Uiso 1.000000 R .
C53 C 0.3247(6) 0.5497(7) 0.5705(3) 0.0330(17) Uani 1.000000 . .
C54 C 0.4317(7) 0.5820(9) 0.5766(4) 0.053(2) Uani 1.000000 . .
H54 H 0.4561(7) 0.6348(9) 0.6042(4) 0.064(3) Uiso 1.000000 R .
C55 C 0.5052(7) 0.5365(11) 0.5418(5) 0.066(4) Uani 1.000000 . .
H55 H 0.5799(7) 0.5569(11) 0.5466(5) 0.079(4) Uiso 1.000000 R .
C56 C 0.4695(8) 0.4636(12) 0.5015(4) 0.068(4) Uani 1.000000 . .
H56 H 0.5195(8) 0.4338(12) 0.4780(4) 0.082(4) Uiso 1.000000 R .
C57 C 0.3648(8) 0.4331(14) 0.4942(4) 0.085(5) Uani 1.000000 . .
H57 H 0.3410(8) 0.3820(14) 0.4658(4) 0.102(6) Uiso 1.000000 R .
C58 C 0.2898(8) 0.4768(11) 0.5288(4) 0.062(3) Uani 1.000000 . .
H58 H 0.2153(8) 0.4560(11) 0.5234(4) 0.074(4) Uiso 1.000000 R .
C59 C 0.0970(6) 0.5933(7) 0.5820(3) 0.0299(16) Uani 1.000000 . .
C60 C 0.0436(7) 0.6853(7) 0.5566(4) 0.0392(19) Uani 1.000000 . .
H60 H 0.0777(7) 0.7565(7) 0.5581(4) 0.047(2) Uiso 1.000000 R .
C61 C -0.0591(7) 0.6724(9) 0.5293(5) 0.053(2) Uani 1.000000 . .
H61 H -0.0965(7) 0.7357(9) 0.5134(5) 0.063(3) Uiso 1.000000 R .
C62 C -0.1082(7) 0.5686(10) 0.5249(4) 0.055(3) Uani 1.000000 . .
H62 H -0.1781(7) 0.5603(10) 0.5054(4) 0.066(3) Uiso 1.000000 R .
C63 C -0.0552(7) 0.4773(9) 0.5490(4) 0.051(2) Uani 1.000000 . .
H63 H -0.0888(7) 0.4059(9) 0.5460(4) 0.061(3) Uiso 1.000000 R .
C64 C 0.0451(6) 0.4886(8) 0.5770(3) 0.0388(19) Uani 1.000000 . .
H64 H 0.0806(6) 0.4248(8) 0.5935(3) 0.047(2) Uiso 1.000000 R .
C65 C 0.1339(6) 1.0474(6) 0.6442(3) 0.0329(17) Uani 1.000000 . .
C66 C 0.0537(6) 0.9839(9) 0.6146(4) 0.047(2) Uani 1.000000 . .
H66 H 0.0671(6) 0.9083(9) 0.6054(4) 0.056(3) Uiso 1.000000 R .
C67 C -0.0472(8) 1.0338(12) 0.5985(4) 0.063(3) Uani 1.000000 . .
H67 H -0.1024(8) 0.9917(12) 0.5779(4) 0.076(4) Uiso 1.000000 R .
C68 C -0.0675(7) 1.1432(11) 0.6122(4) 0.057(3) Uani 1.000000 . .
H68 H -0.1362(7) 1.1760(11) 0.6009(4) 0.069(3) Uiso 1.000000 R .
C69 C 0.0091(8) 1.2027(8) 0.6413(5) 0.055(3) Uani 1.000000 . .
H69 H -0.0055(8) 1.2780(8) 0.6506(5) 0.066(3) Uiso 1.000000 R .
C70 C 0.1109(7) 1.1562(7) 0.6585(4) 0.046(2) Uani 1.000000 . .
H70 H 0.1640(7) 1.1992(7) 0.6799(4) 0.055(3) Uiso 1.000000 R .
C71 C 0.3718(6) 1.0609(7) 0.6410(4) 0.0360(18) Uani 1.000000 . .
C72 C 0.4776(7) 1.0179(8) 0.6490(4) 0.045(2) Uani 1.000000 . .
H72 H 0.4893(7) 0.9480(8) 0.6671(4) 0.054(3) Uiso 1.000000 R .
C73 C 0.5640(7) 1.0732(10) 0.6316(4) 0.056(3) Uani 1.000000 . .
H73 H 0.6349(7) 1.0422(10) 0.6380(4) 0.067(3) Uiso 1.000000 R .
C74 C 0.5495(9) 1.1730(10) 0.6051(5) 0.075(4) Uani 1.000000 . .
H74 H 0.6101(9) 1.2129(10) 0.5938(5) 0.090(5) Uiso 1.000000 R .
C75 C 0.4462(9) 1.2150(8) 0.5949(5) 0.069(4) Uani 1.000000 . .
H75 H 0.4361(9) 1.2837(8) 0.5756(5) 0.082(4) Uiso 1.000000 R .
C76 C 0.3570(8) 1.1612(8) 0.6117(5) 0.059(3) Uani 1.000000 . .
H76 H 0.2861(8) 1.1915(8) 0.6035(5) 0.071(4) Uiso 1.000000 R .
C77 C 0.2742(6) 1.0167(6) 0.7407(3) 0.0308(16) Uani 1.000000 . .
C78 C 0.3693(7) 1.0581(7) 0.7692(4) 0.0400(19) Uani 1.000000 . .
H78 H 0.4318(7) 1.0711(7) 0.7501(4) 0.048(2) Uiso 1.000000 R .
C79 C 0.3728(8) 1.0803(9) 0.8253(4) 0.053(3) Uani 1.000000 . .
H79 H 0.4380(8) 1.1076(9) 0.8447(4) 0.064(3) Uiso 1.000000 R .
C80 C 0.2817(8) 1.0628(8) 0.8531(4) 0.050(2) Uani 1.000000 . .
H80 H 0.2841(8) 1.0793(8) 0.8913(4) 0.060(3) Uiso 1.000000 R .
C81 C 0.1878(7) 1.0216(8) 0.8258(4) 0.046(2) Uani 1.000000 . .
H81 H 0.1256(7) 1.0096(8) 0.8452(4) 0.055(3) Uiso 1.000000 R .
C82 C 0.1835(7) 0.9976(8) 0.7699(4) 0.043(2) Uani 1.000000 . .
H82 H 0.1186(7) 0.9680(8) 0.7513(4) 0.051(2) Uiso 1.000000 R .
P1 P 0.76579(13) 0.50677(14) 0.33678(8) 0.0269(4) Uani 1.000000 . .
P2 P 0.78393(13) 0.12962(15) 0.38228(7) 0.0263(4) Uani 1.000000 . .
P3 P 0.23318(13) 0.60892(15) 0.61762(7) 0.0258(4) Uani 1.000000 . .
P4 P 0.26421(13) 0.98172(15) 0.66751(8) 0.0290(4) Uani 1.000000 . .
Br1 Br 0.72210(3) 0.35910(7) 0.45517(3) 0.03647(19) Uani 1.000000 . .
Br3 Br 0.28285(4) 0.84496(7) 0.54260(3) 0.0380(2) Uani 1.000000 . .
Pd1 Pd 0.76749(2) 0.31738(4) 0.359290(17) 0.02533(12) Uani 1.000000 . .
Pd2 Pd 0.26918(2) 0.79365(4) 0.641642(17) 0.02710(12) Uani 1.000000 . .


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
C1 C2 1.394(10) . ?
C1 C5 1.412(11) . ?
C1 Pd1 2.014(8) . ?
C2 H2 0.9500 . ?
C2 N1 1.340(10) . ?
N1 C3 1.327(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(11) . ?
C4 C5 1.379(11) . ?
C4 Br2 1.906(9) . ?
C5 H5 0.9500 . ?
C1B C2B 1.39(2) . ?
C1B C5B 1.40(3) . ?
C1B Pd1 2.25(3) . ?
C2B H2B 0.9500 . ?
C2B N1B 1.35(3) . ?
N1B C3B 1.35(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.35(2) . ?
C4B C5B 1.38(3) . ?
C4B Br2B 1.87(2) . ?
C5B H5B 0.9500 . ?
C42 C43 1.386(10) . ?
C42 C46 1.385(11) . ?
C42 Pd2 2.010(8) . ?
C43 H43 0.9500 . ?
C43 N2 1.312(11) . ?
N2 C44 1.350(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(11) . ?
C45 C46 1.375(11) . ?
C45 Br4 1.891(8) . ?
C46 H46 0.9500 . ?
C42B C43B 1.40(2) . ?
C42B C46B 1.37(3) . ?
C42B Pd2 2.07(3) . ?
C43B H43B 0.9500 . ?
C43B N2B 1.31(3) . ?
N2B C44B 1.36(3) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.39(3) . ?
C45B C46B 1.39(3) . ?
C45B Br4B 1.88(2) . ?
C46B H46B 0.9500 . ?
C6 C7 1.393(10) . ?
C6 C11 1.382(11) . ?
C6 P1 1.832(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.352(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(11) . ?
C12 C17 1.365(11) . ?
C12 P1 1.816(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(11) . ?
C18 C23 1.370(12) . ?
C18 P1 1.816(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(12) . ?
C24 C29 1.388(12) . ?
C24 P2 1.816(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.345(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(10) . ?
C30 C35 1.364(11) . ?
C30 P2 1.835(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.416(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(11) . ?
C36 C41 1.417(11) . ?
C36 P2 1.821(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.363(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(12) . ?
C41 H41 0.9500 . ?
C47 C48 1.410(10) . ?
C47 C52 1.397(10) . ?
C47 P3 1.816(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(12) . ?
C53 C58 1.376(13) . ?
C53 P3 1.828(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.356(17) . ?
C56 H56 0.9500 . ?
C56 C57 1.337(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.409(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.397(11) . ?
C59 C64 1.407(11) . ?
C59 P3 1.825(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(12) . ?
C65 C70 1.385(12) . ?
C65 P4 1.830(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(13) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(18) . ?
C68 H68 0.9500 . ?
C68 C69 1.333(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.400(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.400(12) . ?
C71 C76 1.399(13) . ?
C71 P4 1.800(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.355(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.361(18) . ?
C74 H74 0.9500 . ?
C74 C75 1.370(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(13) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(11) . ?
C77 C82 1.400(11) . ?
C77 P4 1.824(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.389(12) . ?
C79 H79 0.9500 . ?
C79 C80 1.383(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.370(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.387(13) . ?
C82 H82 0.9500 . ?
P1 Pd1 2.3321(18) . ?
P2 Pd1 2.3206(18) . ?
P3 Pd2 2.3194(18) . ?
P4 Pd2 2.3401(19) . ?
Br1 Pd1 2.5023(7) . ?
Br3 Pd2 2.5097(7) . ?

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
C5 C1 C2 117.2(7) . . ?
Pd1 C1 C2 122.3(6) . . ?
Pd1 C1 C5 120.4(5) . . ?
H2 C2 C1 117.8(5) . . ?
N1 C2 C1 124.5(7) . . ?
N1 C2 H2 117.8(4) . . ?
C3 N1 C2 117.6(7) . . ?
H3 C3 N1 119.0(4) . . ?
C4 C3 N1 121.9(7) . . ?
C4 C3 H3 119.0(5) . . ?
C5 C4 C3 121.9(8) . . ?
Br2 C4 C3 118.9(6) . . ?
Br2 C4 C5 119.1(6) . . ?
C4 C5 C1 116.9(7) . . ?
H5 C5 C1 121.6(4) . . ?
H5 C5 C4 121.6(5) . . ?
C5B C1B C2B 117(2) . . ?
Pd1 C1B C2B 124(2) . . ?
Pd1 C1B C5B 119(2) . . ?
H2B C2B C1B 116.1(16) . . ?
N1B C2B C1B 128(2) . . ?
N1B C2B H2B 116.1(10) . . ?
C3B N1B C2B 114(2) . . ?
H3B C3B N1B 119.9(10) . . ?
C4B C3B N1B 120(2) . . ?
C4B C3B H3B 119.9(15) . . ?
C5B C4B C3B 125(3) . . ?
Br2B C4B C3B 117.4(18) . . ?
Br2B C4B C5B 115.5(18) . . ?
C4B C5B C1B 114(2) . . ?
H5B C5B C1B 122.8(15) . . ?
H5B C5B C4B 122.8(11) . . ?
C46 C42 C43 115.8(8) . . ?
Pd2 C42 C43 116.6(6) . . ?
Pd2 C42 C46 127.5(6) . . ?
H43 C43 C42 116.6(5) . . ?
N2 C43 C42 126.8(8) . . ?
N2 C43 H43 116.6(5) . . ?
C44 N2 C43 116.7(7) . . ?
H44 C44 N2 119.5(5) . . ?
C45 C44 N2 121.0(8) . . ?
C45 C44 H44 119.5(5) . . ?
C46 C45 C44 120.5(8) . . ?
Br4 C45 C44 119.0(7) . . ?
Br4 C45 C46 120.5(6) . . ?
C45 C46 C42 119.1(8) . . ?
H46 C46 C42 120.5(5) . . ?
H46 C46 C45 120.5(5) . . ?
C46B C42B C43B 117(2) . . ?
Pd2 C42B C43B 127(3) . . ?
Pd2 C42B C46B 111(2) . . ?
H43B C43B C42B 120.1(18) . . ?
N2B C43B C42B 120(2) . . ?
N2B C43B H43B 120.1(11) . . ?
C44B N2B C43B 117(3) . . ?
H44B C44B N2B 120.5(19) . . ?
C45B C44B N2B 119(3) . . ?
C45B C44B H44B 120(3) . . ?
C46B C45B C44B 116(2) . . ?
Br4B C45B C44B 123(3) . . ?
Br4B C45B C46B 120.0(13) . . ?
C45B C46B C42B 118(3) . . ?
H46B C46B C42B 121(2) . . ?
H46B C46B C45B 121.2(18) . . ?
C11 C6 C7 118.5(8) . . ?
P1 C6 C7 118.5(6) . . ?
P1 C6 C11 122.5(6) . . ?
H7 C7 C6 119.6(5) . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6(5) . . ?
H8 C8 C7 119.7(5) . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.7(5) . . ?
H9 C9 C8 120.6(5) . . ?
C10 C9 C8 118.8(9) . . ?
C10 C9 H9 120.6(5) . . ?
H10 C10 C9 119.1(5) . . ?
C11 C10 C9 121.8(8) . . ?
C11 C10 H10 119.1(5) . . ?
C10 C11 C6 119.1(8) . . ?
H11 C11 C6 120.4(5) . . ?
H11 C11 C10 120.4(5) . . ?
C17 C12 C13 118.0(7) . . ?
P1 C12 C13 120.6(6) . . ?
P1 C12 C17 121.3(6) . . ?
H13 C13 C12 119.9(5) . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 119.9(6) . . ?
H14 C14 C13 119.7(6) . . ?
C15 C14 C13 120.6(9) . . ?
C15 C14 H14 119.7(5) . . ?
H15 C15 C14 120.1(5) . . ?
C16 C15 C14 119.7(8) . . ?
C16 C15 H15 120.1(5) . . ?
H16 C16 C15 120.5(5) . . ?
C17 C16 C15 119.1(9) . . ?
C17 C16 H16 120.5(6) . . ?
C16 C17 C12 122.5(8) . . ?
H17 C17 C12 118.8(5) . . ?
H17 C17 C16 118.8(6) . . ?
C23 C18 C19 118.0(8) . . ?
P1 C18 C19 117.1(6) . . ?
P1 C18 C23 124.8(6) . . ?
H19 C19 C18 119.8(5) . . ?
C20 C19 C18 120.4(9) . . ?
C20 C19 H19 119.8(6) . . ?
H20 C20 C19 120.2(6) . . ?
C21 C20 C19 119.6(9) . . ?
C21 C20 H20 120.2(5) . . ?
H21 C21 C20 119.7(5) . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7(6) . . ?
H22 C22 C21 120.4(6) . . ?
C23 C22 C21 119.2(10) . . ?
C23 C22 H22 120.4(6) . . ?
C22 C23 C18 122.2(9) . . ?
H23 C23 C18 118.9(5) . . ?
H23 C23 C22 118.9(6) . . ?
C29 C24 C25 119.1(8) . . ?
P2 C24 C25 117.5(7) . . ?
P2 C24 C29 123.3(6) . . ?
H25 C25 C24 119.9(5) . . ?
C26 C25 C24 120.1(9) . . ?
C26 C25 H25 119.9(6) . . ?
H26 C26 C25 119.4(6) . . ?
C27 C26 C25 121.2(9) . . ?
C27 C26 H26 119.4(5) . . ?
H27 C27 C26 120.7(5) . . ?
C28 C27 C26 118.7(8) . . ?
C28 C27 H27 120.7(6) . . ?
H28 C28 C27 119.2(6) . . ?
C29 C28 C27 121.6(9) . . ?
C29 C28 H28 119.2(6) . . ?
C28 C29 C24 119.2(9) . . ?
H29 C29 C24 120.4(5) . . ?
H29 C29 C28 120.4(6) . . ?
C35 C30 C31 119.7(7) . . ?
P2 C30 C31 118.6(6) . . ?
P2 C30 C35 121.6(6) . . ?
H31 C31 C30 119.8(5) . . ?
C32 C31 C30 120.3(8) . . ?
C32 C31 H31 119.8(5) . . ?
H32 C32 C31 119.7(5) . . ?
C33 C32 C31 120.6(8) . . ?
C33 C32 H32 119.7(5) . . ?
H33 C33 C32 120.7(5) . . ?
C34 C33 C32 118.7(8) . . ?
C34 C33 H33 120.7(5) . . ?
H34 C34 C33 119.5(5) . . ?
C35 C34 C33 121.1(8) . . ?
C35 C34 H34 119.5(5) . . ?
C34 C35 C30 119.7(8) . . ?
H35 C35 C30 120.2(5) . . ?
H35 C35 C34 120.2(5) . . ?
C41 C36 C37 118.0(7) . . ?
P2 C36 C37 121.0(6) . . ?
P2 C36 C41 120.9(6) . . ?
H37 C37 C36 119.3(5) . . ?
C38 C37 C36 121.5(8) . . ?
C38 C37 H37 119.3(5) . . ?
H38 C38 C37 119.6(5) . . ?
C39 C38 C37 120.7(9) . . ?
C39 C38 H38 119.6(5) . . ?
H39 C39 C38 120.2(5) . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 H39 120.2(5) . . ?
H40 C40 C39 119.7(5) . . ?
C41 C40 C39 120.6(8) . . ?
C41 C40 H40 119.7(5) . . ?
C40 C41 C36 119.5(8) . . ?
H41 C41 C36 120.2(5) . . ?
H41 C41 C40 120.2(5) . . ?
C52 C47 C48 118.0(7) . . ?
P3 C47 C48 119.5(6) . . ?
P3 C47 C52 122.5(6) . . ?
H48 C48 C47 120.1(5) . . ?
C49 C48 C47 119.9(7) . . ?
C49 C48 H48 120.1(5) . . ?
H49 C49 C48 119.6(5) . . ?
C50 C49 C48 120.9(7) . . ?
C50 C49 H49 119.6(5) . . ?
H50 C50 C49 120.3(5) . . ?
C51 C50 C49 119.3(8) . . ?
C51 C50 H50 120.3(5) . . ?
H51 C51 C50 119.7(5) . . ?
C52 C51 C50 120.6(8) . . ?
C52 C51 H51 119.7(5) . . ?
C51 C52 C47 121.2(7) . . ?
H52 C52 C47 119.4(5) . . ?
H52 C52 C51 119.4(5) . . ?
C58 C53 C54 119.4(8) . . ?
P3 C53 C54 117.9(7) . . ?
P3 C53 C58 122.7(6) . . ?
H54 C54 C53 120.2(6) . . ?
C55 C54 C53 119.6(10) . . ?
C55 C54 H54 120.2(7) . . ?
H55 C55 C54 120.0(7) . . ?
C56 C55 C54 120.1(9) . . ?
C56 C55 H55 120.0(5) . . ?
H56 C56 C55 119.5(5) . . ?
C57 C56 C55 121.0(9) . . ?
C57 C56 H56 119.5(7) . . ?
H57 C57 C56 120.0(7) . . ?
C58 C57 C56 120.0(11) . . ?
C58 C57 H57 120.0(7) . . ?
C57 C58 C53 119.9(10) . . ?
H58 C58 C53 120.0(5) . . ?
H58 C58 C57 120.0(7) . . ?
C64 C59 C60 118.2(7) . . ?
P3 C59 C60 120.2(6) . . ?
P3 C59 C64 121.5(6) . . ?
H60 C60 C59 120.1(5) . . ?
C61 C60 C59 119.8(8) . . ?
C61 C60 H60 120.1(6) . . ?
H61 C61 C60 119.6(6) . . ?
C62 C61 C60 120.8(9) . . ?
C62 C61 H61 119.6(6) . . ?
H62 C62 C61 120.2(6) . . ?
C63 C62 C61 119.6(8) . . ?
C63 C62 H62 120.2(6) . . ?
H63 C63 C62 119.8(6) . . ?
C64 C63 C62 120.4(9) . . ?
C64 C63 H63 119.8(6) . . ?
C63 C64 C59 121.1(9) . . ?
H64 C64 C59 119.5(5) . . ?
H64 C64 C63 119.5(6) . . ?
C70 C65 C66 119.4(8) . . ?
P4 C65 C66 119.1(6) . . ?
P4 C65 C70 121.4(6) . . ?
H66 C66 C65 120.7(5) . . ?
C67 C66 C65 118.7(10) . . ?
C67 C66 H66 120.7(7) . . ?
H67 C67 C66 119.6(7) . . ?
C68 C67 C66 120.9(10) . . ?
C68 C67 H67 119.6(6) . . ?
H68 C68 C67 120.0(6) . . ?
C69 C68 C67 120.0(9) . . ?
C69 C68 H68 120.0(6) . . ?
H69 C69 C68 119.5(6) . . ?
C70 C69 C68 121.1(10) . . ?
C70 C69 H69 119.5(6) . . ?
C69 C70 C65 119.9(9) . . ?
H70 C70 C65 120.0(5) . . ?
H70 C70 C69 120.0(6) . . ?
C76 C71 C72 117.5(8) . . ?
P4 C71 C72 117.8(7) . . ?
P4 C71 C76 124.8(6) . . ?
H72 C72 C71 119.1(5) . . ?
C73 C72 C71 121.8(10) . . ?
C73 C72 H72 119.1(7) . . ?
H73 C73 C72 119.8(7) . . ?
C74 C73 C72 120.4(10) . . ?
C74 C73 H73 119.8(6) . . ?
H74 C74 C73 120.5(6) . . ?
C75 C74 C73 119.0(9) . . ?
C75 C74 H74 120.5(7) . . ?
H75 C75 C74 118.9(7) . . ?
C76 C75 C74 122.2(11) . . ?
C76 C75 H75 118.9(7) . . ?
C75 C76 C71 119.0(10) . . ?
H76 C76 C71 120.5(5) . . ?
H76 C76 C75 120.5(7) . . ?
C82 C77 C78 118.7(8) . . ?
P4 C77 C78 122.8(6) . . ?
P4 C77 C82 118.4(6) . . ?
H78 C78 C77 119.9(5) . . ?
C79 C78 C77 120.2(8) . . ?
C79 C78 H78 119.9(5) . . ?
H79 C79 C78 119.9(5) . . ?
C80 C79 C78 120.1(9) . . ?
C80 C79 H79 119.9(6) . . ?
H80 C80 C79 119.8(6) . . ?
C81 C80 C79 120.4(9) . . ?
C81 C80 H80 119.8(5) . . ?
H81 C81 C80 119.9(5) . . ?
C82 C81 C80 120.1(8) . . ?
C82 C81 H81 119.9(5) . . ?
C81 C82 C77 120.4(8) . . ?
H82 C82 C77 119.8(5) . . ?
H82 C82 C81 119.8(5) . . ?
C12 P1 C6 103.3(3) . . ?
C18 P1 C6 104.6(4) . . ?
C18 P1 C12 106.9(3) . . ?
Pd1 P1 C6 116.4(3) . . ?
Pd1 P1 C12 111.2(3) . . ?
Pd1 P1 C18 113.5(3) . . ?
C30 P2 C24 103.2(3) . . ?
C36 P2 C24 106.2(4) . . ?
C36 P2 C30 104.2(3) . . ?
Pd1 P2 C24 112.2(3) . . ?
Pd1 P2 C30 120.0(2) . . ?
Pd1 P2 C36 109.9(3) . . ?
C53 P3 C47 104.0(3) . . ?
C59 P3 C47 103.6(3) . . ?
C59 P3 C53 104.9(3) . . ?
Pd2 P3 C47 117.3(2) . . ?
Pd2 P3 C53 114.4(3) . . ?
Pd2 P3 C59 111.3(3) . . ?
C71 P4 C65 108.5(4) . . ?
C77 P4 C65 100.4(3) . . ?
C77 P4 C71 104.3(4) . . ?
Pd2 P4 C65 112.0(3) . . ?
Pd2 P4 C71 111.8(3) . . ?
Pd2 P4 C77 118.9(2) . . ?
C1B Pd1 C1 40.5(5) . . ?
P1 Pd1 C1 88.4(2) . . ?
P1 Pd1 C1B 96(2) . . ?
P2 Pd1 C1 90.3(2) . . ?
P2 Pd1 C1B 86(2) . . ?
P2 Pd1 P1 175.52(6) . . ?
Br1 Pd1 C1 176.2(2) . . ?
Br1 Pd1 C1B 143.2(5) . . ?
Br1 Pd1 P1 91.57(5) . . ?
Br1 Pd1 P2 89.45(5) . . ?
C42B Pd2 C42 42.0(6) . . ?
P3 Pd2 C42 90.4(2) . . ?
P3 Pd2 C42B 84(2) . . ?
P4 Pd2 C42 90.5(2) . . ?
P4 Pd2 C42B 89(3) . . ?
P4 Pd2 P3 167.36(6) . . ?
Br3 Pd2 C42 163.0(2) . . ?
Br3 Pd2 C42B 155.0(5) . . ?
Br3 Pd2 P3 91.14(5) . . ?
Br3 Pd2 P4 91.66(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
C1 C2 N1 C3 3.0(12) . . . . ?
C1 C5 C4 C3 0.9(11) . . . . ?
C1 C5 C4 Br2 -177.7(7) . . . . ?
C2 N1 C3 C4 -2.3(11) . . . . ?
N1 C3 C4 C5 0.4(13) . . . . ?
N1 C3 C4 Br2 179.0(8) . . . . ?
C1B C2B N1B C3B -7(13) . . . . ?
C1B C5B C4B C3B 11(15) . . . . ?
C1B C5B C4B Br2B 176(8) . . . . ?
C2B N1B C3B C4B 12(11) . . . . ?
N1B C3B C4B C5B -16(15) . . . . ?
N1B C3B C4B Br2B 180(9) . . . . ?
C42 C43 N2 C44 -3.2(13) . . . . ?
C42 C46 C45 C44 -2.6(12) . . . . ?
C42 C46 C45 Br4 174.4(7) . . . . ?
C43 N2 C44 C45 2.8(12) . . . . ?
N2 C44 C45 C46 -0.1(13) . . . . ?
N2 C44 C45 Br4 -177.1(8) . . . . ?
C42B C43B N2B C44B -16(11) . . . . ?
C42B C46B C45B C44B -9(11) . . . . ?
C42B C46B C45B Br4B 160(6) . . . . ?
C43B N2B C44B C45B 37(9) . . . . ?
N2B C44B C45B C46B -24(8) . . . . ?
N2B C44B C45B Br4B 167(5) . . . . ?
C6 C7 C8 C9 -1.8(11) . . . . ?
C6 C11 C10 C9 3.8(12) . . . . ?
C7 C8 C9 C10 3.4(12) . . . . ?
C8 C9 C10 C11 -4.4(12) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C12 C17 C16 C15 -2.1(11) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 0.7(11) . . . . ?
C18 C19 C20 C21 -2.8(10) . . . . ?
C18 C23 C22 C21 -1.7(12) . . . . ?
C19 C20 C21 C22 1.1(12) . . . . ?
C20 C21 C22 C23 1.1(12) . . . . ?
C24 C25 C26 C27 1.2(11) . . . . ?
C24 C29 C28 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C26 C27 C28 C29 0.1(11) . . . . ?
C30 C31 C32 C33 1.7(10) . . . . ?
C30 C35 C34 C33 -0.2(10) . . . . ?
C31 C32 C33 C34 -1.0(11) . . . . ?
C32 C33 C34 C35 0.2(11) . . . . ?
C36 C37 C38 C39 -0.8(10) . . . . ?
C36 C41 C40 C39 -1.1(10) . . . . ?
C37 C38 C39 C40 -1.2(11) . . . . ?
C38 C39 C40 C41 2.1(11) . . . . ?
C47 C48 C49 C50 -2.6(10) . . . . ?
C47 C52 C51 C50 1.1(10) . . . . ?
C48 C49 C50 C51 1.7(11) . . . . ?
C49 C50 C51 C52 -0.9(10) . . . . ?
C53 C54 C55 C56 1.9(12) . . . . ?
C53 C58 C57 C56 -0.9(14) . . . . ?
C54 C55 C56 C57 -0.5(14) . . . . ?
C55 C56 C57 C58 0.0(15) . . . . ?
C59 C60 C61 C62 -2.5(10) . . . . ?
C59 C64 C63 C62 -0.2(10) . . . . ?
C60 C61 C62 C63 1.4(12) . . . . ?
C61 C62 C63 C64 -0.1(11) . . . . ?
C65 C66 C67 C68 -0.7(11) . . . . ?
C65 C70 C69 C68 1.4(10) . . . . ?
C66 C67 C68 C69 -0.3(13) . . . . ?
C67 C68 C69 C70 -0.0(11) . . . . ?
C71 C72 C73 C74 -0.6(11) . . . . ?
C71 C76 C75 C74 1.1(13) . . . . ?
C72 C73 C74 C75 -1.8(12) . . . . ?
C73 C74 C75 C76 1.6(13) . . . . ?
C77 C78 C79 C80 -0.8(10) . . . . ?
C77 C82 C81 C80 -1.0(10) . . . . ?
C78 C79 C80 C81 1.1(12) . . . . ?
C79 C80 C81 C82 -0.2(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C1 C2 1 2
C1 N1 1 11
C1 C4 1 12
C1 C5 1 5
C2 N1 1 3
C2 C3 1 14
C2 C5 1 15
N1 C3 1 1
N1 C4 1 9
C3 C4 1 6
C3 C5 1 8
C3 Br2 1 13
C4 C5 1 7
C4 Br2 1 4
C5 Br2 1 10
C1B C2B 1 2
C1B N1B 1 11
C1B C4B 1 12
C1B C5B 1 5
C2B N1B 1 3
C2B C3B 1 14
C2B C5B 1 15
N1B C3B 1 1
N1B C4B 1 9
C3B C4B 1 6
C3B C5B 1 8
C3B Br2B 1 13
C4B C5B 1 7
C4B Br2B 1 4
C5B Br2B 1 10
C42 C43 1 20
C42 N2 1 26
C42 C45 1 27
C42 C46 1 21
C43 N2 1 17
C43 C44 1 23
C43 C46 1 30
N2 C44 1 19
N2 C45 1 24
C44 C45 1 16
C44 C46 1 29
C44 Br4 1 28
C45 C46 1 22
C45 Br4 1 18
C46 Br4 1 25
C42B C43B 1 20
C42B N2B 1 26
C42B C45B 1 27
C42B C46B 1 21
C43B N2B 1 17
C43B C44B 1 23
C43B C46B 1 30
N2B C44B 1 19
N2B C45B 1 24
C44B C45B 1 16
C44B C46B 1 29
C44B Br4B 1 28
C45B C46B 1 22
C45B Br4B 1 18
C46B Br4B 1 25

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3397 0.0128 0.0128
2 0.0200 1.3917 0.0019 0.0019
3 0.0200 1.3435 0.0035 0.0035
4 0.0200 1.8859 0.0205 0.0205
5 0.0200 1.4058 0.0065 0.0065
6 0.0200 1.3597 0.0111 0.0111
7 0.0200 1.3811 0.0017 0.0017
8 0.0400 2.4155 0.0112 0.0112
9 0.0400 2.3499 0.0087 0.0087
10 0.0400 2.8025 0.0432 0.0432
11 0.0400 2.4384 0.0194 0.0194
12 0.0400 2.3592 0.0197 0.0197
13 0.0400 2.7977 0.0383 0.0383
14 0.0400 2.2732 0.0080 0.0080
15 0.0400 2.3833 0.0115 0.0115
16 0.0200 1.3893 0.0003 0.0003
17 0.0200 1.3121 0.0003 0.0003
18 0.0200 1.8877 0.0032 0.0032
19 0.0200 1.3543 0.0045 0.0045
20 0.0200 1.3940 0.0081 0.0081
21 0.0200 1.3773 0.0075 0.0075
22 0.0200 1.3808 0.0061 0.0061
23 0.0400 2.2700 0.0033 0.0033
24 0.0400 2.3762 0.0084 0.0084
25 0.0400 2.8450 0.0014 0.0014
26 0.0400 2.3809 0.0319 0.0319
27 0.0400 2.3687 0.0095 0.0095
28 0.0400 2.8626 0.0245 0.0245
29 0.0400 2.3771 0.0223 0.0223
30 0.0400 2.3573 0.0097 0.0097

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.673(8)
2 0.327(8)

####################################################################### 
# 
# 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_1_NO3_3
_database_code_depnum_ccdc_archive 'CCDC 2109899'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-25 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         
'C93 H81 Br3 N3 P6 Pd3, 2(C3 H7 N O), 2(C H Cl3), 3(N O3)'
_chemical_formula_sum            'C101 H97 Br3 Cl6 N8 O11 P6 Pd3'
_chemical_formula_weight         2556.457
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   16.3967(3)
_cell_length_b                   16.6563(2)
_cell_length_c                   23.2181(4)
_cell_angle_alpha                73.136(1)
_cell_angle_beta                 73.956(1)
_cell_angle_gamma                61.181(2)
_cell_volume                     5245.82(18)
_cell_formula_units_Z            2
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_cell_measurement_temperature    173.00
_cell_measurement_reflns_used    42249
_cell_measurement_theta_min      4.3760
_cell_measurement_theta_max      76.4880
_exptl_absorpt_coefficient_mu    8.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             2576.051
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9613
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63189
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9613
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.02
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                20004
_reflns_number_total             21320
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1918
_refine_diff_density_min         -2.3613
_refine_diff_density_rms         0.1464
_refine_ls_d_res_high            0.7911
_refine_ls_d_res_low             12.8992
_refine_ls_goodness_of_fit_ref   1.0302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    181
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         21320
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.0300
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0826P)²+7.8964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1326
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O9 \\sim O9B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
3. Others
 Sof(O9B)=1-FVAR(1)
 Sof(O9)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C100(H100), C101(H101)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C42(H42a,H42b), C43(H43a,H43b), C68(H68a,
 H68b), C69(H69a,H69b)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74),
 C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84),
  C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92),
 C93(H93), C94(H94), C97(H97)
4.d Idealised Me refined as rotating group:
 C95(H95a,H95b,H95c), C96(H96a,H96b,H96c), C98(H98a,H98b,H98c), C99(H99a,H99b,
 H99c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C 0.3135(2) 0.7943(2) 0.23965(15) 0.0184(6) Uani 1.000000 . . .
H1 H 0.2957(2) 0.7560(2) 0.22742(15) 0.0220(7) Uiso 1.000000 R . .
C2 C 0.3912(2) 0.8073(2) 0.20653(14) 0.0153(6) Uani 1.000000 . . .
C3 C 0.4155(2) 0.8637(2) 0.22387(15) 0.0218(7) Uani 1.000000 . . .
H3 H 0.4689(2) 0.8737(2) 0.20180(15) 0.0262(8) Uiso 1.000000 R . .
C4 C 0.3625(3) 0.9056(2) 0.27327(17) 0.0245(7) Uani 1.000000 . . .
C5 C 0.2851(2) 0.8908(2) 0.30658(16) 0.0227(7) Uani 1.000000 . . .
H5 H 0.2493(2) 0.9196(2) 0.34094(16) 0.0272(8) Uiso 1.000000 R . .
C6 C 0.5196(2) 0.5739(2) 0.23976(14) 0.0184(6) Uani 1.000000 . . .
H6 H 0.4598(2) 0.5817(2) 0.23610(14) 0.0221(7) Uiso 1.000000 R . .
C7 C 0.5652(2) 0.5047(2) 0.28507(14) 0.0156(6) Uani 1.000000 . . .
C8 C 0.6516(2) 0.4944(2) 0.28930(16) 0.0207(6) Uani 1.000000 . . .
H8 H 0.6862(2) 0.4470(2) 0.31944(16) 0.0248(8) Uiso 1.000000 R . .
C9 C 0.6883(2) 0.5534(2) 0.24945(16) 0.0222(7) Uani 1.000000 . . .
C10 C 0.6403(2) 0.6224(2) 0.20537(16) 0.0221(7) Uani 1.000000 . . .
H10 H 0.6660(2) 0.6631(2) 0.17904(16) 0.0266(8) Uiso 1.000000 R . .
C11 C 0.3299(2) 0.6070(2) 0.36003(15) 0.0176(6) Uani 1.000000 . . .
H11 H 0.3260(2) 0.6033(2) 0.32088(15) 0.0211(7) Uiso 1.000000 R . .
C12 C 0.2623(2) 0.6825(2) 0.38533(14) 0.0146(6) Uani 1.000000 . . .
C13 C 0.2682(2) 0.6879(2) 0.44172(16) 0.0224(7) Uani 1.000000 . . .
H13 H 0.2228(2) 0.7398(2) 0.46012(16) 0.0269(8) Uiso 1.000000 R . .
C14 C 0.3399(3) 0.6179(2) 0.47135(16) 0.0223(7) Uani 1.000000 . . .
C15 C 0.4082(2) 0.5418(2) 0.44490(15) 0.0206(6) Uani 1.000000 . . .
H15 H 0.4579(2) 0.4942(2) 0.46590(15) 0.0247(8) Uiso 1.000000 R . .
C16 C -0.0532(3) 0.8782(3) 0.42752(17) 0.0270(7) Uani 1.000000 . . .
H16a H -0.0301(3) 0.8983(3) 0.45333(17) 0.0324(9) Uiso 1.000000 R . .
H16b H -0.1111(3) 0.8720(3) 0.45075(17) 0.0324(9) Uiso 1.000000 R . .
C17 C -0.0751(3) 0.9506(3) 0.36816(17) 0.0283(8) Uani 1.000000 . . .
H17a H -0.1159(3) 0.9412(3) 0.34889(17) 0.0340(9) Uiso 1.000000 R . .
H17b H -0.1097(3) 1.0142(3) 0.37773(17) 0.0340(9) Uiso 1.000000 R . .
C18 C 0.0591(2) 0.6816(2) 0.47742(16) 0.0227(7) Uani 1.000000 . . .
C19 C 0.0744(3) 0.5901(3) 0.48046(18) 0.0293(8) Uani 1.000000 . . .
H19 H 0.0695(3) 0.5733(3) 0.44620(18) 0.0352(9) Uiso 1.000000 R . .
C20 C 0.0964(3) 0.5244(3) 0.5331(2) 0.0349(9) Uani 1.000000 . . .
H20 H 0.1065(3) 0.4627(3) 0.5349(2) 0.0418(11) Uiso 1.000000 R . .
C21 C 0.1037(3) 0.5479(3) 0.58338(19) 0.0350(9) Uani 1.000000 . . .
H21 H 0.1178(3) 0.5027(3) 0.61971(19) 0.0420(11) Uiso 1.000000 R . .
C22 C 0.0907(3) 0.6369(3) 0.58042(19) 0.0358(9) Uani 1.000000 . . .
H22 H 0.0964(3) 0.6527(3) 0.61478(19) 0.0429(11) Uiso 1.000000 R . .
C23 C 0.0690(3) 0.7044(3) 0.52750(17) 0.0297(8) Uani 1.000000 . . .
H23 H 0.0610(3) 0.7655(3) 0.52568(17) 0.0356(9) Uiso 1.000000 R . .
C24 C -0.0180(3) 0.7301(3) 0.36880(17) 0.0270(7) Uani 1.000000 . . .
C25 C 0.0332(4) 0.6921(3) 0.3168(2) 0.0384(9) Uani 1.000000 . . .
H25 H 0.0954(4) 0.6868(3) 0.3019(2) 0.0461(11) Uiso 1.000000 R . .
C26 C -0.0058(5) 0.6618(4) 0.2866(3) 0.0554(14) Uani 1.000000 . . .
H26 H 0.0292(5) 0.6360(4) 0.2510(3) 0.0665(17) Uiso 1.000000 R . .
C27 C -0.0964(5) 0.6696(4) 0.3089(3) 0.0604(17) Uani 1.000000 . . .
H27 H -0.1230(5) 0.6480(4) 0.2887(3) 0.072(2) Uiso 1.000000 R . .
C28 C -0.1486(4) 0.7080(4) 0.3600(3) 0.0567(16) Uani 1.000000 . . .
H28 H -0.2110(4) 0.7137(4) 0.3741(3) 0.0681(19) Uiso 1.000000 R . .
C29 C -0.1104(3) 0.7385(3) 0.3909(2) 0.0389(10) Uani 1.000000 . . .
H29 H -0.1459(3) 0.7645(3) 0.4264(2) 0.0467(12) Uiso 1.000000 R . .
C30 C 0.0597(3) 1.0314(2) 0.32010(17) 0.0243(7) Uani 1.000000 . . .
C31 C 0.0471(3) 1.0510(3) 0.37693(19) 0.0322(8) Uani 1.000000 . . .
H31 H 0.0188(3) 1.0214(3) 0.41208(19) 0.0387(10) Uiso 1.000000 R . .
C32 C 0.0760(3) 1.1138(3) 0.3823(2) 0.0410(10) Uani 1.000000 . . .
H32 H 0.0672(3) 1.1271(3) 0.4213(2) 0.0492(12) Uiso 1.000000 R . .
C33 C 0.1173(3) 1.1572(3) 0.3318(2) 0.0398(10) Uani 1.000000 . . .
H33 H 0.1368(3) 1.2003(3) 0.3360(2) 0.0478(12) Uiso 1.000000 R . .
C34 C 0.1304(3) 1.1379(3) 0.2753(2) 0.0348(9) Uani 1.000000 . . .
H34 H 0.1581(3) 1.1684(3) 0.2404(2) 0.0417(10) Uiso 1.000000 R . .
C35 C 0.1032(3) 1.0741(3) 0.26884(18) 0.0285(8) Uani 1.000000 . . .
H35 H 0.1141(3) 1.0596(3) 0.22992(18) 0.0342(9) Uiso 1.000000 R . .
C36 C 0.0083(3) 0.9677(2) 0.23867(16) 0.0231(7) Uani 1.000000 . . .
C37 C -0.0606(3) 1.0546(3) 0.2173(2) 0.0364(9) Uani 1.000000 . . .
H37 H -0.0953(3) 1.0993(3) 0.2432(2) 0.0437(11) Uiso 1.000000 R . .
C38 C -0.0789(4) 1.0764(3) 0.1587(2) 0.0431(11) Uani 1.000000 . . .
H38 H -0.1255(4) 1.1361(3) 0.1442(2) 0.0517(13) Uiso 1.000000 R . .
C39 C -0.0286(3) 1.0105(3) 0.1213(2) 0.0418(10) Uani 1.000000 . . .
H39 H -0.0405(3) 1.0253(3) 0.0809(2) 0.0501(12) Uiso 1.000000 R . .
C40 C 0.0383(3) 0.9238(4) 0.1427(2) 0.0437(11) Uani 1.000000 . . .
H40 H 0.0714(3) 0.8786(4) 0.1171(2) 0.0524(13) Uiso 1.000000 R . .
C41 C 0.0579(3) 0.9017(3) 0.20133(19) 0.0341(9) Uani 1.000000 . . .
H41 H 0.1047(3) 0.8421(3) 0.21571(19) 0.0410(11) Uiso 1.000000 R . .
C42 C 0.4931(3) 0.8655(3) -0.00007(16) 0.0251(7) Uani 1.000000 . . .
H42a H 0.5329(3) 0.8863(3) 0.01124(16) 0.0302(9) Uiso 1.000000 R . .
H42b H 0.4650(3) 0.9105(3) -0.03581(16) 0.0302(9) Uiso 1.000000 R . .
C43 C 0.5529(3) 0.7676(3) -0.01556(16) 0.0265(7) Uani 1.000000 . . .
H43a H 0.5173(3) 0.7544(3) -0.03689(16) 0.0318(9) Uiso 1.000000 R . .
H43b H 0.6114(3) 0.7654(3) -0.04353(16) 0.0318(9) Uiso 1.000000 R . .
C44 C 0.3285(3) 0.9756(2) 0.08228(16) 0.0257(7) Uani 1.000000 . . .
C45 C 0.2313(3) 1.0219(3) 0.0814(2) 0.0346(9) Uani 1.000000 . . .
H45 H 0.2017(3) 0.9934(3) 0.0698(2) 0.0416(10) Uiso 1.000000 R . .
C46 C 0.1779(3) 1.1092(3) 0.0975(2) 0.0417(10) Uani 1.000000 . . .
H46 H 0.1121(3) 1.1408(3) 0.0962(2) 0.0501(12) Uiso 1.000000 R . .
C47 C 0.2206(4) 1.1501(3) 0.1154(2) 0.0421(10) Uani 1.000000 . . .
H47 H 0.1843(4) 1.2101(3) 0.1261(2) 0.0505(13) Uiso 1.000000 R . .
C48 C 0.3161(4) 1.1035(3) 0.1178(2) 0.0406(10) Uani 1.000000 . . .
H48 H 0.3449(4) 1.1315(3) 0.1309(2) 0.0487(12) Uiso 1.000000 R . .
C49 C 0.3705(3) 1.0169(3) 0.10145(17) 0.0293(8) Uani 1.000000 . . .
H49 H 0.4361(3) 0.9856(3) 0.10323(17) 0.0352(9) Uiso 1.000000 R . .
C50 C 0.3236(2) 0.8385(2) 0.03333(17) 0.0227(7) Uani 1.000000 . . .
C51 C 0.2822(3) 0.7803(2) 0.06981(17) 0.0251(7) Uani 1.000000 . . .
H51 H 0.2966(3) 0.7500(2) 0.10968(17) 0.0301(9) Uiso 1.000000 R . .
C52 C 0.2201(3) 0.7668(3) 0.0477(2) 0.0320(8) Uani 1.000000 . . .
H52 H 0.1915(3) 0.7278(3) 0.0726(2) 0.0384(10) Uiso 1.000000 R . .
C53 C 0.1999(3) 0.8101(3) -0.0103(2) 0.0373(9) Uani 1.000000 . . .
H53 H 0.1570(3) 0.8011(3) -0.0252(2) 0.0448(11) Uiso 1.000000 R . .
C54 C 0.2420(3) 0.8669(3) -0.0472(2) 0.0431(10) Uani 1.000000 . . .
H54 H 0.2289(3) 0.8954(3) -0.0875(2) 0.0517(13) Uiso 1.000000 R . .
C55 C 0.3030(3) 0.8820(3) -0.0253(2) 0.0366(9) Uani 1.000000 . . .
H55 H 0.3306(3) 0.9218(3) -0.0503(2) 0.0439(11) Uiso 1.000000 R . .
C56 C 0.7086(3) 0.6407(3) 0.05191(16) 0.0249(7) Uani 1.000000 . . .
C57 C 0.7455(3) 0.7058(3) 0.0319(2) 0.0361(9) Uani 1.000000 . . .
H57 H 0.7053(3) 0.7700(3) 0.0201(2) 0.0434(11) Uiso 1.000000 R . .
C58 C 0.8408(3) 0.6768(3) 0.0293(3) 0.0488(12) Uani 1.000000 . . .
H58 H 0.8661(3) 0.7210(3) 0.0143(3) 0.0585(15) Uiso 1.000000 R . .
C59 C 0.8994(3) 0.5843(3) 0.0483(3) 0.0468(11) Uani 1.000000 . . .
H59 H 0.9645(3) 0.5652(3) 0.0472(3) 0.0562(14) Uiso 1.000000 R . .
C60 C 0.8630(3) 0.5196(3) 0.0691(3) 0.0463(11) Uani 1.000000 . . .
H60 H 0.9033(3) 0.4558(3) 0.0820(3) 0.0555(14) Uiso 1.000000 R . .
C61 C 0.7680(3) 0.5475(3) 0.0712(2) 0.0388(10) Uani 1.000000 . . .
H61 H 0.7433(3) 0.5028(3) 0.0858(2) 0.0466(12) Uiso 1.000000 R . .
C62 C 0.5867(3) 0.5749(3) 0.03940(18) 0.0275(8) Uani 1.000000 . . .
C63 C 0.6309(4) 0.5462(3) -0.0168(2) 0.0411(10) Uani 1.000000 . . .
H63 H 0.6546(4) 0.5838(3) -0.0490(2) 0.0493(12) Uiso 1.000000 R . .
C64 C 0.6401(4) 0.4632(4) -0.0255(3) 0.0499(12) Uani 1.000000 . . .
H64 H 0.6692(4) 0.4445(4) -0.0640(3) 0.0599(15) Uiso 1.000000 R . .
C65 C 0.6077(4) 0.4078(3) 0.0209(2) 0.0466(11) Uani 1.000000 . . .
H65 H 0.6151(4) 0.3506(3) 0.0148(2) 0.0559(14) Uiso 1.000000 R . .
C66 C 0.5645(4) 0.4348(4) 0.0765(2) 0.0494(12) Uani 1.000000 . . .
H66 H 0.5426(4) 0.3959(4) 0.1087(2) 0.0593(14) Uiso 1.000000 R . .
C67 C 0.5527(4) 0.5191(3) 0.0855(2) 0.0395(10) Uani 1.000000 . . .
H67 H 0.5212(4) 0.5384(3) 0.1235(2) 0.0474(12) Uiso 1.000000 R . .
C68 C 0.6159(3) 0.1923(2) 0.37162(17) 0.0266(7) Uani 1.000000 . . .
H68a H 0.6492(3) 0.1904(2) 0.40205(17) 0.0319(9) Uiso 1.000000 R . .
H68b H 0.6513(3) 0.1327(2) 0.35643(17) 0.0319(9) Uiso 1.000000 R . .
C69 C 0.5146(3) 0.2068(2) 0.40062(18) 0.0283(8) Uani 1.000000 . . .
H69a H 0.5156(3) 0.1616(2) 0.43933(18) 0.0340(9) Uiso 1.000000 R . .
H69b H 0.4866(3) 0.1955(2) 0.37283(18) 0.0340(9) Uiso 1.000000 R . .
C70 C 0.7252(3) 0.2794(2) 0.27568(17) 0.0258(7) Uani 1.000000 . . .
C71 C 0.7466(3) 0.3087(3) 0.21301(18) 0.0288(8) Uani 1.000000 . . .
H71 H 0.7021(3) 0.3266(3) 0.18739(18) 0.0345(9) Uiso 1.000000 R . .
C72 C 0.8329(3) 0.3117(3) 0.1879(2) 0.0387(10) Uani 1.000000 . . .
H72 H 0.8477(3) 0.3305(3) 0.1451(2) 0.0464(12) Uiso 1.000000 R . .
C73 C 0.8971(3) 0.2872(3) 0.2254(2) 0.0400(10) Uani 1.000000 . . .
H73 H 0.9555(3) 0.2904(3) 0.2084(2) 0.0480(12) Uiso 1.000000 R . .
C74 C 0.8764(3) 0.2580(3) 0.2877(2) 0.0350(9) Uani 1.000000 . . .
H74 H 0.9208(3) 0.2412(3) 0.3131(2) 0.0420(11) Uiso 1.000000 R . .
C75 C 0.7911(3) 0.2530(3) 0.31318(19) 0.0284(8) Uani 1.000000 . . .
H75 H 0.7778(3) 0.2319(3) 0.35577(19) 0.0340(9) Uiso 1.000000 R . .
C76 C 0.5662(3) 0.2688(3) 0.25274(18) 0.0300(8) Uani 1.000000 . . .
C77 C 0.4844(3) 0.3364(4) 0.23021(19) 0.0388(10) Uani 1.000000 . . .
H77 H 0.4533(3) 0.3962(4) 0.24117(19) 0.0466(12) Uiso 1.000000 R . .
C78 C 0.4482(4) 0.3163(5) 0.1916(2) 0.0529(13) Uani 1.000000 . . .
H78 H 0.3925(4) 0.3624(5) 0.1760(2) 0.0635(16) Uiso 1.000000 R . .
C79 C 0.4929(5) 0.2297(5) 0.1762(2) 0.0612(16) Uani 1.000000 . . .
H79 H 0.4670(5) 0.2160(5) 0.1505(2) 0.0735(19) Uiso 1.000000 R . .
C80 C 0.5751(5) 0.1622(5) 0.1974(3) 0.0619(15) Uani 1.000000 . . .
H80 H 0.6057(5) 0.1028(5) 0.1860(3) 0.0743(18) Uiso 1.000000 R . .
C81 C 0.6122(4) 0.1816(4) 0.2352(2) 0.0470(11) Uani 1.000000 . . .
H81 H 0.6691(4) 0.1356(4) 0.2495(2) 0.0564(14) Uiso 1.000000 R . .
C82 C 0.4384(3) 0.3183(2) 0.49606(17) 0.0257(7) Uani 1.000000 . . .
C83 C 0.5185(3) 0.2560(3) 0.52298(19) 0.0323(8) Uani 1.000000 . . .
H83 H 0.5725(3) 0.2150(3) 0.49998(19) 0.0388(10) Uiso 1.000000 R . .
C84 C 0.5197(4) 0.2535(3) 0.5829(2) 0.0404(10) Uani 1.000000 . . .
H84 H 0.5743(4) 0.2111(3) 0.6010(2) 0.0485(12) Uiso 1.000000 R . .
C85 C 0.4403(4) 0.3139(3) 0.6163(2) 0.0418(10) Uani 1.000000 . . .
H85 H 0.4406(4) 0.3123(3) 0.6574(2) 0.0502(12) Uiso 1.000000 R . .
C86 C 0.3615(3) 0.3756(3) 0.5900(2) 0.0400(10) Uani 1.000000 . . .
H86 H 0.3078(3) 0.4164(3) 0.6133(2) 0.0480(12) Uiso 1.000000 R . .
C87 C 0.3596(3) 0.3791(3) 0.52994(18) 0.0308(8) Uani 1.000000 . . .
H87 H 0.3052(3) 0.4225(3) 0.51197(18) 0.0370(10) Uiso 1.000000 R . .
C88 C 0.3228(3) 0.3594(3) 0.40677(19) 0.0299(8) Uani 1.000000 . . .
C89 C 0.2630(3) 0.3238(4) 0.4483(2) 0.0425(10) Uani 1.000000 . . .
H89 H 0.2829(3) 0.2819(4) 0.4848(2) 0.0510(12) Uiso 1.000000 R . .
C90 C 0.1744(4) 0.3498(4) 0.4362(3) 0.0528(13) Uani 1.000000 . . .
H90 H 0.1331(4) 0.3274(4) 0.4653(3) 0.0634(16) Uiso 1.000000 R . .
C91 C 0.1458(4) 0.4074(4) 0.3828(3) 0.0529(13) Uani 1.000000 . . .
H91 H 0.0859(4) 0.4225(4) 0.3745(3) 0.0635(16) Uiso 1.000000 R . .
C92 C 0.2031(3) 0.4433(4) 0.3412(3) 0.0475(11) Uani 1.000000 . . .
H92 H 0.1827(3) 0.4839(4) 0.3045(3) 0.0570(14) Uiso 1.000000 R . .
C93 C 0.2914(3) 0.4200(3) 0.3532(2) 0.0356(9) Uani 1.000000 . . .
H93 H 0.3308(3) 0.4456(3) 0.3246(2) 0.0427(11) Uiso 1.000000 R . .
C94 C 0.3114(6) 1.0685(5) 0.6849(3) 0.080(2) Uani 1.000000 . . .
H94 H 0.3622(6) 1.0744(5) 0.6551(3) 0.096(3) Uiso 1.000000 R . .
C95 C 0.2150(5) 1.0904(5) 0.7850(3) 0.0647(16) Uani 1.000000 . . .
H95a H 0.184(2) 1.061(3) 0.7732(8) 0.097(2) Uiso 1.000000 GR . .
H95b H 0.2450(7) 1.050(3) 0.8206(7) 0.097(2) Uiso 1.000000 GR . .
H95c H 0.1678(19) 1.1512(6) 0.7950(15) 0.097(2) Uiso 1.000000 GR . .
C96 C 0.3285(6) 1.1622(7) 0.7404(4) 0.103(3) Uani 1.000000 . . .
H96a H 0.2789(8) 1.219(3) 0.755(3) 0.155(5) Uiso 1.000000 GR . .
H96b H 0.373(4) 1.127(2) 0.769(3) 0.155(5) Uiso 1.000000 GR . .
H96c H 0.362(5) 1.179(4) 0.7002(8) 0.155(5) Uiso 1.000000 GR . .
C97 C 0.9431(4) 0.3070(4) -0.0105(3) 0.0505(12) Uani 1.000000 . . .
H97 H 0.9042(4) 0.3714(4) -0.0230(3) 0.0606(15) Uiso 1.000000 R . .
C98 C 1.0599(5) 0.1590(5) -0.0392(3) 0.0659(16) Uani 1.000000 . . .
H98a H 1.1252(5) 0.1511(6) -0.049(2) 0.099(2) Uiso 1.000000 GR . .
H98b H 1.045(2) 0.1358(10) 0.0043(6) 0.099(2) Uiso 1.000000 GR . .
H98c H 1.053(3) 0.1239(7) -0.0633(17) 0.099(2) Uiso 1.000000 GR . .
C99 C 0.9970(6) 0.2990(6) -0.1188(3) 0.084(2) Uani 1.000000 . . .
H99a H 0.951(3) 0.3647(13) -0.1236(3) 0.127(3) Uiso 1.000000 GR . .
H99b H 1.0601(13) 0.295(4) -0.1375(6) 0.127(3) Uiso 1.000000 GR . .
H99c H 0.981(4) 0.265(3) -0.1387(6) 0.127(3) Uiso 1.000000 GR . .
C100 C 0.1616(4) 0.4077(5) 0.1863(4) 0.0709(19) Uani 1.000000 . . .
H100 H 0.1840(4) 0.4540(5) 0.1862(4) 0.085(2) Uiso 1.000000 R . .
C101 C 0.3412(4) 1.0216(3) 0.4650(3) 0.0494(12) Uani 1.000000 . . .
H101 H 0.3217(4) 0.9737(3) 0.4639(3) 0.0592(15) Uiso 1.000000 R . .
N1 N 0.2608(2) 0.8343(2) 0.28949(14) 0.0238(6) Uani 1.000000 . . .
N2 N 0.5553(2) 0.6322(2) 0.19967(14) 0.0247(6) Uani 1.000000 . . .
N3 N 0.4032(2) 0.5364(2) 0.38875(14) 0.0232(6) Uani 1.000000 . . .
N4 N 0.2575(3) 0.5950(3) 0.19924(16) 0.0363(8) Uani 1.000000 . . .
N5 N 0.1950(2) 0.8908(2) 0.49790(15) 0.0304(7) Uani 1.000000 . . .
N6 N 0.6291(3) 0.9111(3) 0.10837(18) 0.0474(10) Uani 1.000000 . . .
N7 N 0.2843(4) 1.1028(4) 0.7359(3) 0.0656(13) Uani 1.000000 . . .
N8 N 0.9959(3) 0.2582(4) -0.0543(2) 0.0526(11) Uani 1.000000 . . .
O1 O 0.2340(5) 0.5503(5) 0.1811(3) 0.107(2) Uani 1.000000 . . .
O2 O 0.3319(4) 0.5677(5) 0.2145(3) 0.111(2) Uani 1.000000 . . .
O3 O 0.2026(4) 0.6768(3) 0.2025(3) 0.107(2) Uani 1.000000 . . .
O4 O 0.1248(2) 0.8809(2) 0.4978(2) 0.0542(9) Uani 1.000000 . . .
O5 O 0.2126(3) 0.8963(3) 0.54506(18) 0.0695(12) Uani 1.000000 . . .
O6 O 0.2523(3) 0.8919(3) 0.45048(16) 0.0523(9) Uani 1.000000 . . .
O7 O 0.6000(3) 0.8509(3) 0.1198(2) 0.0685(12) Uani 1.000000 . . .
O8 O 0.5835(3) 0.9851(3) 0.12959(18) 0.0575(9) Uani 1.000000 . . .
O9 O 0.7115(8) 0.8962(8) 0.0824(7) 0.102(5) Uani 0.68(2) . U 1
O9B O 0.667(2) 0.9150(16) 0.0557(13) 0.096(5) Uani 0.32(2) . U 2
O10 O 0.2662(4) 1.0266(3) 0.6768(2) 0.0788(14) Uani 1.000000 . . .
O11 O 0.9398(3) 0.2775(3) 0.04360(19) 0.0659(11) Uani 1.000000 . . .
P1 P 0.03690(6) 0.76643(6) 0.40721(4) 0.01960(17) Uani 1.000000 . . .
P2 P 0.03513(6) 0.93958(6) 0.31447(4) 0.02140(17) Uani 1.000000 . . .
P3 P 0.40018(6) 0.85985(6) 0.06382(4) 0.01965(17) Uani 1.000000 . . .
P4 P 0.58392(6) 0.67714(6) 0.05355(4) 0.02106(17) Uani 1.000000 . . .
P5 P 0.60778(6) 0.29040(6) 0.30844(4) 0.02189(17) Uani 1.000000 . . .
P6 P 0.44141(6) 0.32695(6) 0.41579(4) 0.02209(17) Uani 1.000000 . . .
Br1 Br 0.39409(4) 0.98635(4) 0.29528(3) 0.04579(13) Uani 1.000000 . . .
Br2 Br 0.80920(3) 0.53664(3) 0.25491(2) 0.03965(11) Uani 1.000000 . . .
Br3 Br 0.34318(3) 0.62391(3) 0.550967(17) 0.03146(10) Uani 1.000000 . . .
Pd1 Pd 0.155327(15) 0.798599(15) 0.344697(10) 0.01615(7) Uani 1.000000 . . .
Pd2 Pd 0.479172(16) 0.740125(15) 0.135326(10) 0.01643(7) Uani 1.000000 . . .
Pd3 Pd 0.504070(16) 0.421830(15) 0.347650(10) 0.01642(7) Uani 1.000000 . . .
Cl1 Cl 0.1564(2) 0.41212(18) 0.11172(13) 0.1196(9) Uani 1.000000 . . .
Cl2 Cl 0.24114(12) 0.29714(13) 0.21671(14) 0.1004(8) Uani 1.000000 . . .
Cl3 Cl 0.05242(13) 0.43336(18) 0.23427(14) 0.1131(8) Uani 1.000000 . . .
Cl4 Cl 0.31595(9) 1.03762(10) 0.54070(7) 0.0562(3) Uani 1.000000 . . .
Cl5 Cl 0.46328(10) 0.98163(11) 0.43814(7) 0.0599(3) Uani 1.000000 . . .
Cl6 Cl 0.27797(18) 1.12589(12) 0.41922(10) 0.1063(8) Uani 1.000000 . . .


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
C1 H1 0.9500 . ?
C1 C2 1.375(4) . ?
C1 N1 1.367(4) . ?
C2 C3 1.367(5) . ?
C2 Pd2 2.065(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 C5 1.385(5) . ?
C4 Br1 1.885(4) . ?
C5 H5 0.9500 . ?
C5 N1 1.367(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(4) . ?
C6 N2 1.369(4) . ?
C7 C8 1.371(5) . ?
C7 Pd3 2.095(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C9 C10 1.370(5) . ?
C9 Br2 1.899(3) . ?
C10 H10 0.9500 . ?
C10 N2 1.363(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(4) . ?
C11 N3 1.378(4) . ?
C12 C13 1.371(5) . ?
C12 Pd1 2.072(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(5) . ?
C14 C15 1.393(5) . ?
C14 Br3 1.897(3) . ?
C15 H15 0.9500 . ?
C15 N3 1.360(4) . ?
C16 H16a 0.9900 . ?
C16 H16b 0.9900 . ?
C16 C17 1.541(5) . ?
C16 P1 1.829(4) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 P2 1.850(4) . ?
C18 C19 1.402(5) . ?
C18 C23 1.394(5) . ?
C18 P1 1.812(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(6) . ?
C24 C29 1.409(6) . ?
C24 P1 1.804(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(5) . ?
C30 C35 1.400(5) . ?
C30 P2 1.804(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(5) . ?
C36 C41 1.387(5) . ?
C36 P2 1.806(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(6) . ?
C41 H41 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C42 C43 1.534(5) . ?
C42 P3 1.827(4) . ?
C43 H43a 0.9900 . ?
C43 H43b 0.9900 . ?
C43 P4 1.848(4) . ?
C44 C45 1.400(6) . ?
C44 C49 1.396(5) . ?
C44 P3 1.817(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(5) . ?
C50 C55 1.393(5) . ?
C50 P3 1.808(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(5) . ?
C56 C61 1.393(5) . ?
C56 P4 1.823(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.401(6) . ?
C62 C67 1.382(6) . ?
C62 P4 1.804(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.386(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(6) . ?
C67 H67 0.9500 . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C68 C69 1.536(5) . ?
C68 P5 1.830(4) . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 P6 1.851(4) . ?
C70 C71 1.396(5) . ?
C70 C75 1.400(5) . ?
C70 P5 1.803(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(6) . ?
C76 C81 1.402(6) . ?
C76 P5 1.805(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.371(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.380(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.376(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.398(6) . ?
C82 C87 1.397(5) . ?
C82 P6 1.816(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.393(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.374(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.388(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.396(6) . ?
C88 C93 1.399(6) . ?
C88 P6 1.807(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.369(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.371(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(6) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 N7 1.336(8) . ?
C94 O10 1.314(10) . ?
C95 H95a 0.9800 . ?
C95 H95b 0.9800 . ?
C95 H95c 0.9800 . ?
C95 N7 1.416(8) . ?
C96 H96a 0.9800 . ?
C96 H96b 0.9800 . ?
C96 H96c 0.9800 . ?
C96 N7 1.518(10) . ?
C97 H97 0.9500 . ?
C97 N8 1.326(7) . ?
C97 O11 1.205(7) . ?
C98 H98a 0.9800 . ?
C98 H98b 0.9800 . ?
C98 H98c 0.9800 . ?
C98 N8 1.466(8) . ?
C99 H99a 0.9800 . ?
C99 H99b 0.9800 . ?
C99 H99c 0.9800 . ?
C99 N8 1.452(7) . ?
C100 H100 1.0000 . ?
C100 Cl1 1.736(9) . ?
C100 Cl2 1.741(7) . ?
C100 Cl3 1.750(6) . ?
C101 H101 1.0000 . ?
C101 Cl4 1.759(6) . ?
C101 Cl5 1.762(6) . ?
C101 Cl6 1.739(5) . ?
N1 Pd1 2.076(3) . ?
N2 Pd2 2.081(3) . ?
N3 Pd3 2.104(3) . ?
N4 O1 1.194(6) . ?
N4 O2 1.197(6) . ?
N4 O3 1.230(6) . ?
N5 O4 1.241(5) . ?
N5 O5 1.244(5) . ?
N5 O6 1.236(5) . ?
N6 O7 1.241(6) . ?
N6 O8 1.258(6) . ?
N6 O9 1.251(9) . ?
N6 O9B 1.21(2) . ?
P1 Pd1 2.2713(8) . ?
P2 Pd1 2.2886(8) . ?
P3 Pd2 2.2777(8) . ?
P4 Pd2 2.2960(9) . ?
P5 Pd3 2.2857(9) . ?
P6 Pd3 2.2961(9) . ?

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
C2 C1 H1 118.70(19) . . ?
N1 C1 H1 118.70(19) . . ?
N1 C1 C2 122.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
Pd2 C2 C1 124.0(2) . . ?
Pd2 C2 C3 117.5(2) . . ?
H3 C3 C2 120.1(2) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1(2) . . ?
C5 C4 C3 121.0(3) . . ?
Br1 C4 C3 119.6(3) . . ?
Br1 C4 C5 119.4(3) . . ?
H5 C5 C4 120.4(2) . . ?
N1 C5 C4 119.3(3) . . ?
N1 C5 H5 120.35(19) . . ?
C7 C6 H6 118.05(19) . . ?
N2 C6 H6 118.05(19) . . ?
N2 C6 C7 123.9(3) . . ?
C8 C7 C6 117.1(3) . . ?
Pd3 C7 C6 122.1(2) . . ?
Pd3 C7 C8 120.8(2) . . ?
H8 C8 C7 120.12(19) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1(2) . . ?
C10 C9 C8 121.6(3) . . ?
Br2 C9 C8 119.2(3) . . ?
Br2 C9 C10 119.2(3) . . ?
H10 C10 C9 120.3(2) . . ?
N2 C10 C9 119.4(3) . . ?
N2 C10 H10 120.3(2) . . ?
C12 C11 H11 118.48(19) . . ?
N3 C11 H11 118.48(18) . . ?
N3 C11 C12 123.0(3) . . ?
C13 C12 C11 118.4(3) . . ?
Pd1 C12 C11 127.1(2) . . ?
Pd1 C12 C13 114.2(2) . . ?
H13 C13 C12 120.24(19) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2(2) . . ?
C15 C14 C13 121.4(3) . . ?
Br3 C14 C13 118.8(3) . . ?
Br3 C14 C15 119.9(3) . . ?
H15 C15 C14 120.3(2) . . ?
N3 C15 C14 119.4(3) . . ?
N3 C15 H15 120.29(18) . . ?
H16b C16 H16a 108.4 . . ?
C17 C16 H16a 110.1(2) . . ?
C17 C16 H16b 110.1(2) . . ?
P1 C16 H16a 110.05(13) . . ?
P1 C16 H16b 110.05(12) . . ?
P1 C16 C17 108.2(2) . . ?
H17a C17 C16 109.5(2) . . ?
H17b C17 C16 109.5(2) . . ?
H17b C17 H17a 108.1 . . ?
P2 C17 C16 110.6(2) . . ?
P2 C17 H17a 109.53(13) . . ?
P2 C17 H17b 109.53(12) . . ?
C23 C18 C19 119.2(3) . . ?
P1 C18 C19 120.5(3) . . ?
P1 C18 C23 120.1(3) . . ?
H19 C19 C18 119.9(2) . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9(2) . . ?
H20 C20 C19 119.7(2) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7(2) . . ?
H21 C21 C20 120.2(2) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2(2) . . ?
H22 C22 C21 119.6(2) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6(2) . . ?
C22 C23 C18 119.5(4) . . ?
H23 C23 C18 120.2(2) . . ?
H23 C23 C22 120.2(2) . . ?
C29 C24 C25 120.1(4) . . ?
P1 C24 C25 118.6(3) . . ?
P1 C24 C29 121.3(3) . . ?
H25 C25 C24 119.8(2) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8(3) . . ?
H26 C26 C25 120.4(3) . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.4(3) . . ?
H27 C27 C26 119.4(3) . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.4(3) . . ?
H28 C28 C27 119.8(3) . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8(4) . . ?
C28 C29 C24 118.8(5) . . ?
H29 C29 C24 120.6(3) . . ?
H29 C29 C28 120.6(4) . . ?
C35 C30 C31 119.5(4) . . ?
P2 C30 C31 119.6(3) . . ?
P2 C30 C35 120.3(3) . . ?
H31 C31 C30 120.1(2) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1(3) . . ?
H32 C32 C31 119.6(3) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6(3) . . ?
H33 C33 C32 120.1(3) . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1(3) . . ?
H34 C34 C33 119.7(3) . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7(2) . . ?
C34 C35 C30 119.5(4) . . ?
H35 C35 C30 120.2(2) . . ?
H35 C35 C34 120.2(2) . . ?
C41 C36 C37 119.8(4) . . ?
P2 C36 C37 120.9(3) . . ?
P2 C36 C41 119.2(3) . . ?
H37 C37 C36 119.7(2) . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7(3) . . ?
H38 C38 C37 120.3(3) . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.3(3) . . ?
H39 C39 C38 119.9(3) . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9(3) . . ?
H40 C40 C39 119.7(3) . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7(3) . . ?
C40 C41 C36 119.3(4) . . ?
H41 C41 C36 120.4(2) . . ?
H41 C41 C40 120.4(3) . . ?
H42b C42 H42a 108.5 . . ?
C43 C42 H42a 110.1(2) . . ?
C43 C42 H42b 110.14(19) . . ?
P3 C42 H42a 110.14(12) . . ?
P3 C42 H42b 110.14(12) . . ?
P3 C42 C43 107.8(2) . . ?
H43a C43 C42 109.3(2) . . ?
H43b C43 C42 109.27(19) . . ?
H43b C43 H43a 107.9 . . ?
P4 C43 C42 111.7(2) . . ?
P4 C43 H43a 109.27(13) . . ?
P4 C43 H43b 109.27(12) . . ?
C49 C44 C45 119.3(4) . . ?
P3 C44 C45 121.6(3) . . ?
P3 C44 C49 119.0(3) . . ?
H45 C45 C44 119.9(2) . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9(3) . . ?
H46 C46 C45 120.0(3) . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0(3) . . ?
H47 C47 C46 120.1(3) . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.1(3) . . ?
H48 C48 C47 119.5(3) . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5(3) . . ?
C48 C49 C44 119.7(4) . . ?
H49 C49 C44 120.2(2) . . ?
H49 C49 C48 120.2(3) . . ?
C55 C50 C51 119.7(3) . . ?
P3 C50 C51 119.6(3) . . ?
P3 C50 C55 120.6(3) . . ?
H51 C51 C50 120.0(2) . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0(2) . . ?
H52 C52 C51 120.0(2) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0(2) . . ?
H53 C53 C52 119.9(2) . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9(3) . . ?
H54 C54 C53 119.9(3) . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9(3) . . ?
C54 C55 C50 119.7(4) . . ?
H55 C55 C50 120.1(2) . . ?
H55 C55 C54 120.1(3) . . ?
C61 C56 C57 119.2(4) . . ?
P4 C56 C57 120.5(3) . . ?
P4 C56 C61 120.3(3) . . ?
H57 C57 C56 120.1(2) . . ?
C58 C57 C56 119.8(4) . . ?
C58 C57 H57 120.1(3) . . ?
H58 C58 C57 119.6(3) . . ?
C59 C58 C57 120.8(4) . . ?
C59 C58 H58 119.6(3) . . ?
H59 C59 C58 120.2(3) . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 H59 120.2(3) . . ?
H60 C60 C59 119.9(3) . . ?
C61 C60 C59 120.2(4) . . ?
C61 C60 H60 119.9(3) . . ?
C60 C61 C56 120.3(4) . . ?
H61 C61 C56 119.8(2) . . ?
H61 C61 C60 119.8(3) . . ?
C67 C62 C63 118.9(4) . . ?
P4 C62 C63 120.4(3) . . ?
P4 C62 C67 120.5(3) . . ?
H63 C63 C62 120.0(2) . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 H63 120.0(3) . . ?
H64 C64 C63 119.8(3) . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8(3) . . ?
H65 C65 C64 119.9(3) . . ?
C66 C65 C64 120.3(4) . . ?
C66 C65 H65 119.9(3) . . ?
H66 C66 C65 120.0(3) . . ?
C67 C66 C65 120.0(5) . . ?
C67 C66 H66 120.0(3) . . ?
C66 C67 C62 120.3(4) . . ?
H67 C67 C62 119.8(2) . . ?
H67 C67 C66 119.8(3) . . ?
H68b C68 H68a 108.5 . . ?
C69 C68 H68a 110.3(2) . . ?
C69 C68 H68b 110.29(19) . . ?
P5 C68 H68a 110.29(13) . . ?
P5 C68 H68b 110.29(11) . . ?
P5 C68 C69 107.1(2) . . ?
H69a C69 C68 109.5(2) . . ?
H69b C69 C68 109.5(2) . . ?
H69b C69 H69a 108.1 . . ?
P6 C69 C68 110.7(2) . . ?
P6 C69 H69a 109.51(12) . . ?
P6 C69 H69b 109.51(13) . . ?
C75 C70 C71 119.6(4) . . ?
P5 C70 C71 119.4(3) . . ?
P5 C70 C75 120.6(3) . . ?
H71 C71 C70 119.8(2) . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 H71 119.8(3) . . ?
H72 C72 C71 120.1(3) . . ?
C73 C72 C71 119.9(4) . . ?
C73 C72 H72 120.1(3) . . ?
H73 C73 C72 119.9(3) . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 119.9(3) . . ?
H74 C74 C73 119.7(3) . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H74 119.7(3) . . ?
C74 C75 C70 119.6(4) . . ?
H75 C75 C70 120.2(2) . . ?
H75 C75 C74 120.2(3) . . ?
C81 C76 C77 119.4(4) . . ?
P5 C76 C77 120.1(3) . . ?
P5 C76 C81 120.3(3) . . ?
H77 C77 C76 120.1(3) . . ?
C78 C77 C76 119.8(5) . . ?
C78 C77 H77 120.1(3) . . ?
H78 C78 C77 120.0(3) . . ?
C79 C78 C77 119.9(5) . . ?
C79 C78 H78 120.0(3) . . ?
H79 C79 C78 119.5(3) . . ?
C80 C79 C78 121.1(5) . . ?
C80 C79 H79 119.5(3) . . ?
H80 C80 C79 120.2(3) . . ?
C81 C80 C79 119.6(6) . . ?
C81 C80 H80 120.2(4) . . ?
C80 C81 C76 120.2(5) . . ?
H81 C81 C76 119.9(3) . . ?
H81 C81 C80 119.9(4) . . ?
C87 C82 C83 119.4(4) . . ?
P6 C82 C83 119.8(3) . . ?
P6 C82 C87 120.5(3) . . ?
H83 C83 C82 119.7(2) . . ?
C84 C83 C82 120.5(4) . . ?
C84 C83 H83 119.7(3) . . ?
H84 C84 C83 120.3(3) . . ?
C85 C84 C83 119.4(4) . . ?
C85 C84 H84 120.3(3) . . ?
H85 C85 C84 119.8(3) . . ?
C86 C85 C84 120.4(4) . . ?
C86 C85 H85 119.8(3) . . ?
H86 C86 C85 119.6(3) . . ?
C87 C86 C85 120.7(4) . . ?
C87 C86 H86 119.6(3) . . ?
C86 C87 C82 119.5(4) . . ?
H87 C87 C82 120.2(2) . . ?
H87 C87 C86 120.2(3) . . ?
C93 C88 C89 118.4(4) . . ?
P6 C88 C89 124.0(4) . . ?
P6 C88 C93 117.5(3) . . ?
H89 C89 C88 120.1(3) . . ?
C90 C89 C88 119.9(5) . . ?
C90 C89 H89 120.1(3) . . ?
H90 C90 C89 119.5(3) . . ?
C91 C90 C89 121.0(5) . . ?
C91 C90 H90 119.5(3) . . ?
H91 C91 C90 119.9(3) . . ?
C92 C91 C90 120.3(5) . . ?
C92 C91 H91 119.9(3) . . ?
H92 C92 C91 120.2(3) . . ?
C93 C92 C91 119.7(5) . . ?
C93 C92 H92 120.2(3) . . ?
C92 C93 C88 120.8(4) . . ?
H93 C93 C88 119.6(2) . . ?
H93 C93 C92 119.6(3) . . ?
N7 C94 H94 120.7(5) . . ?
O10 C94 H94 120.7(4) . . ?
O10 C94 N7 118.5(8) . . ?
H95b C95 H95a 109.5 . . ?
H95c C95 H95a 109.5 . . ?
H95c C95 H95b 109.5 . . ?
N7 C95 H95a 109.5 . . ?
N7 C95 H95b 109.5 . . ?
N7 C95 H95c 109.5 . . ?
H96b C96 H96a 109.5 . . ?
H96c C96 H96a 109.5 . . ?
H96c C96 H96b 109.5 . . ?
N7 C96 H96a 109.5 . . ?
N7 C96 H96b 109.5 . . ?
N7 C96 H96c 109.5 . . ?
N8 C97 H97 116.9(3) . . ?
O11 C97 H97 116.9(4) . . ?
O11 C97 N8 126.2(6) . . ?
H98b C98 H98a 109.5 . . ?
H98c C98 H98a 109.5 . . ?
H98c C98 H98b 109.5 . . ?
N8 C98 H98a 109.5 . . ?
N8 C98 H98b 109.5 . . ?
N8 C98 H98c 109.5 . . ?
H99b C99 H99a 109.5 . . ?
H99c C99 H99a 109.5 . . ?
H99c C99 H99b 109.5 . . ?
N8 C99 H99a 109.5 . . ?
N8 C99 H99b 109.5 . . ?
N8 C99 H99c 109.5 . . ?
Cl1 C100 H100 108.5(2) . . ?
Cl2 C100 H100 108.5(2) . . ?
Cl2 C100 Cl1 110.3(3) . . ?
Cl3 C100 H100 108.5(2) . . ?
Cl3 C100 Cl1 113.0(4) . . ?
Cl3 C100 Cl2 107.8(4) . . ?
Cl4 C101 H101 108.84(18) . . ?
Cl5 C101 H101 108.84(16) . . ?
Cl5 C101 Cl4 109.9(3) . . ?
Cl6 C101 H101 108.84(18) . . ?
Cl6 C101 Cl4 109.8(3) . . ?
Cl6 C101 Cl5 110.6(3) . . ?
C5 N1 C1 118.9(3) . . ?
Pd1 N1 C1 121.0(2) . . ?
Pd1 N1 C5 119.7(2) . . ?
C10 N2 C6 118.3(3) . . ?
Pd2 N2 C6 121.8(2) . . ?
Pd2 N2 C10 119.7(2) . . ?
C15 N3 C11 118.3(3) . . ?
Pd3 N3 C11 121.1(2) . . ?
Pd3 N3 C15 120.6(2) . . ?
O2 N4 O1 125.7(6) . . ?
O3 N4 O1 119.2(6) . . ?
O3 N4 O2 115.1(6) . . ?
O5 N5 O4 122.3(4) . . ?
O6 N5 O4 119.9(4) . . ?
O6 N5 O5 117.8(4) . . ?
O8 N6 O7 122.6(4) . . ?
O9 N6 O7 121.8(6) . . ?
O9 N6 O8 114.9(6) . . ?
O9B N6 O7 107.1(11) . . ?
O9B N6 O8 118.7(11) . . ?
O9B N6 O9 45.8(13) . . ?
C95 N7 C94 124.5(7) . . ?
C96 N7 C94 117.5(7) . . ?
C96 N7 C95 117.9(6) . . ?
C98 N8 C97 120.5(5) . . ?
C99 N8 C97 123.1(6) . . ?
C99 N8 C98 116.3(6) . . ?
C18 P1 C16 107.53(17) . . ?
C24 P1 C16 106.02(18) . . ?
C24 P1 C18 104.80(16) . . ?
Pd1 P1 C16 104.80(12) . . ?
Pd1 P1 C18 120.17(12) . . ?
Pd1 P1 C24 112.66(13) . . ?
C30 P2 C17 106.47(17) . . ?
C36 P2 C17 106.64(18) . . ?
C36 P2 C30 106.00(16) . . ?
Pd1 P2 C17 109.06(12) . . ?
Pd1 P2 C30 108.90(12) . . ?
Pd1 P2 C36 119.10(12) . . ?
C44 P3 C42 108.20(17) . . ?
C50 P3 C42 105.16(17) . . ?
C50 P3 C44 104.76(17) . . ?
Pd2 P3 C42 104.07(12) . . ?
Pd2 P3 C44 119.35(12) . . ?
Pd2 P3 C50 114.36(12) . . ?
C56 P4 C43 105.41(17) . . ?
C62 P4 C43 106.33(18) . . ?
C62 P4 C56 101.65(17) . . ?
Pd2 P4 C43 107.28(12) . . ?
Pd2 P4 C56 117.58(12) . . ?
Pd2 P4 C62 117.52(13) . . ?
C70 P5 C68 108.59(17) . . ?
C76 P5 C68 103.14(18) . . ?
C76 P5 C70 106.65(18) . . ?
Pd3 P5 C68 105.89(12) . . ?
Pd3 P5 C70 117.09(12) . . ?
Pd3 P5 C76 114.47(14) . . ?
C82 P6 C69 105.67(17) . . ?
C88 P6 C69 106.83(18) . . ?
C88 P6 C82 106.80(18) . . ?
Pd3 P6 C69 108.03(13) . . ?
Pd3 P6 C82 116.54(12) . . ?
Pd3 P6 C88 112.37(14) . . ?
N1 Pd1 C12 86.34(12) . . ?
P1 Pd1 C12 94.95(9) . . ?
P1 Pd1 N1 176.97(9) . . ?
P2 Pd1 C12 169.07(9) . . ?
P2 Pd1 N1 94.23(8) . . ?
P2 Pd1 P1 83.98(3) . . ?
N2 Pd2 C2 87.64(12) . . ?
P3 Pd2 C2 92.95(9) . . ?
P3 Pd2 N2 177.92(9) . . ?
P4 Pd2 C2 173.61(9) . . ?
P4 Pd2 N2 94.03(9) . . ?
P4 Pd2 P3 85.17(3) . . ?
N3 Pd3 C7 91.08(11) . . ?
P5 Pd3 C7 93.56(8) . . ?
P5 Pd3 N3 175.36(9) . . ?
P6 Pd3 C7 178.21(8) . . ?
P6 Pd3 N3 90.56(9) . . ?
P6 Pd3 P5 84.80(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
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 Br1 -178.0(3) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C4 C5 N1 Pd1 172.7(3) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C6 N2 C10 C9 1.9(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 Br2 -178.8(2) . . . . ?
C8 C9 C10 N2 -1.3(4) . . . . ?
C9 C10 N2 Pd2 177.4(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 N3 C15 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C12 C13 C14 Br3 -177.0(3) . . . . ?
C13 C14 C15 N3 -0.6(4) . . . . ?
C14 C15 N3 Pd3 -179.3(2) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C18 C23 C22 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C24 C29 C28 C27 0.6(5) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C30 C35 C34 C33 1.9(5) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C36 C41 C40 C39 0.8(5) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C39 C40 C41 -1.4(6) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C44 C49 C48 C47 -0.1(4) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
C46 C47 C48 C49 1.2(5) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C50 C55 C54 C53 1.3(5) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C56 C57 C58 C59 -2.3(6) . . . . ?
C56 C61 C60 C59 0.5(6) . . . . ?
C57 C58 C59 C60 1.3(7) . . . . ?
C58 C59 C60 C61 -0.4(7) . . . . ?
C62 C63 C64 C65 -1.1(6) . . . . ?
C62 C67 C66 C65 -1.8(6) . . . . ?
C63 C64 C65 C66 0.9(7) . . . . ?
C64 C65 C66 C67 0.6(6) . . . . ?
C70 C71 C72 C73 -1.2(4) . . . . ?
C70 C75 C74 C73 -1.1(4) . . . . ?
C71 C72 C73 C74 1.3(5) . . . . ?
C72 C73 C74 C75 -0.1(5) . . . . ?
C76 C77 C78 C79 0.4(5) . . . . ?
C76 C81 C80 C79 0.9(6) . . . . ?
C77 C78 C79 C80 -1.3(6) . . . . ?
C78 C79 C80 C81 0.7(6) . . . . ?
C82 C83 C84 C85 -0.0(5) . . . . ?
C82 C87 C86 C85 0.7(5) . . . . ?
C83 C84 C85 C86 -0.3(5) . . . . ?
C84 C85 C86 C87 -0.0(5) . . . . ?
C88 C89 C90 C91 2.5(6) . . . . ?
C88 C93 C92 C91 0.8(5) . . . . ?
C89 C90 C91 C92 -2.5(6) . . . . ?
C90 C91 C92 C93 0.9(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O9 O9B 0.0100

####################################################################### 
# 
# 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_1_OTs_3
_database_code_depnum_ccdc_archive 'CCDC 2109901'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_1_OTs_3             
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       1.85 eA-3
RESPONSE: This may be attributed to crystal quality. Repeated crystallization and diffraction experiments were performed, but this represents the best of all.
;
_vrf_PLAT973_1_OTs_3_2           
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd3       1.56 eA-3
RESPONSE: This may be attributed to crystal quality. Repeated crystallization and diffraction experiments were performed, but this represents the best of all.
;
# Added during the CSD deposition process: Sunday 26 December 2021 04:32 AM
# end Validation Reply Form

_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         
'C93 H81 Br3 N3 P6 Pd3, 3(C7 H7 O3 S), 1[C3H7NO], 0.3[H2O]'
_chemical_formula_sum            'Br3 C117 H109.6 N4 O10.3 P6 Pd3 S3 '
_chemical_formula_weight         2577.592
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_cell_length_a                   14.6590(2)
_cell_length_b                   18.6024(2)
_cell_length_c                   22.3327(3)
_cell_angle_alpha                76.0582(10)
_cell_angle_beta                 86.6453(11)
_cell_angle_gamma                67.2209(12)
_cell_volume                     5445.46(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26072
_cell_measurement_theta_min      3.9370
_cell_measurement_theta_max      76.1590
_exptl_absorpt_coefficient_mu    7.111
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             2615.810
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.9912
_diffrn_reflns_Laue_measured_fraction_max 0.9613
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62210
_diffrn_reflns_point_group_measured_fraction_full 0.9912
_diffrn_reflns_point_group_measured_fraction_max 0.9613
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.51
_diffrn_reflns_theta_min         3.79
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              23
_reflns_limit_k_min              -22
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                15252
_reflns_number_total             22019
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.4595
_refine_diff_density_min         -2.4927
_refine_diff_density_rms         0.2966
_refine_ls_d_res_high            0.7928
_refine_ls_d_res_low             11.6653
_refine_ls_goodness_of_fit_ref   1.0021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    192
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         22019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.0021
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1419P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2103
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C17(H17a,H17b), C42(H42a,H42b), C43(H43a,H43b), C68(H68a,
 H68b), C69(H69a,H69b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74),
 C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84),
  C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92),
 C93(H93), C95(H95), C96(H96), C98(H98), C99(H99), C102(H102), C103(H103),
 C105(H105), C106(H106), C109(H109), C110(H110), C112(H112), C113(H113)
2.c Idealised Me refined as rotating group:
 C100(H10a,H10b,H10c), C107(H10d,H10e,H10f), C114(H11a,H11b,H11c)
;
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_refinement_flags_posn
C1 C 0.3150(5) 0.2875(4) 0.7730(3) 0.0282(13) Uani 1.000000 .
C2 C 0.3982(5) 0.2353(4) 0.7520(3) 0.0281(13) Uani 1.000000 .
H2 H 0.4576(5) 0.2165(4) 0.7746(3) 0.0337(15) Uiso 1.000000 R
C3 C 0.3107(5) 0.2364(5) 0.6667(3) 0.0357(15) Uani 1.000000 .
H3 H 0.3085(5) 0.2200(5) 0.6308(3) 0.0428(18) Uiso 1.000000 R
C4 C 0.2261(5) 0.2879(4) 0.6877(3) 0.0338(15) Uani 1.000000 .
C5 C 0.2274(5) 0.3148(4) 0.7400(3) 0.0329(14) Uani 1.000000 .
H5 H 0.1698(5) 0.3507(4) 0.7526(3) 0.0394(17) Uiso 1.000000 R
C6 C 0.5372(4) 0.2525(3) 0.6216(3) 0.0211(11) Uani 1.000000 .
C7 C 0.5661(5) 0.2960(4) 0.6532(3) 0.0272(13) Uani 1.000000 .
H7 H 0.5852(5) 0.2743(4) 0.6948(3) 0.0326(15) Uiso 1.000000 R
C8 C 0.5436(5) 0.3992(4) 0.5642(3) 0.0280(13) Uani 1.000000 .
H8 H 0.5455(5) 0.4485(4) 0.5439(3) 0.0336(15) Uiso 1.000000 R
C9 C 0.5162(5) 0.3553(4) 0.5319(3) 0.0322(14) Uani 1.000000 .
C10 C 0.5090(5) 0.2842(4) 0.5607(3) 0.0307(14) Uani 1.000000 .
H10 H 0.4852(5) 0.2577(4) 0.5391(3) 0.0368(16) Uiso 1.000000 R
C11 C 0.4661(4) 0.4678(4) 0.7151(3) 0.0225(11) Uani 1.000000 .
C12 C 0.4479(5) 0.4084(4) 0.7591(3) 0.0264(13) Uani 1.000000 .
H12 H 0.4983(5) 0.3577(4) 0.7701(3) 0.0317(15) Uiso 1.000000 R
C13 C 0.2846(5) 0.4942(4) 0.7708(3) 0.0294(13) Uani 1.000000 .
H13 H 0.2231(5) 0.5032(4) 0.7882(3) 0.0353(16) Uiso 1.000000 R
C14 C 0.3012(5) 0.5551(4) 0.7285(3) 0.0345(14) Uani 1.000000 .
C15 C 0.3917(5) 0.5412(4) 0.7011(3) 0.0361(15) Uani 1.000000 .
H15 H 0.4015(5) 0.5829(4) 0.6727(3) 0.0433(19) Uiso 1.000000 R
C16 C 0.2154(6) 0.3761(5) 0.9729(3) 0.0382(16) Uani 1.000000 .
H16a H 0.1577(6) 0.4156(5) 0.9480(3) 0.0459(19) Uiso 1.000000 R
H16b H 0.2137(6) 0.3890(5) 1.0126(3) 0.0459(19) Uiso 1.000000 R
C17 C 0.2163(6) 0.2907(5) 0.9815(3) 0.0374(16) Uani 1.000000 .
H17a H 0.2639(6) 0.2540(5) 1.0143(3) 0.0449(19) Uiso 1.000000 R
H17b H 0.1515(6) 0.2911(5) 0.9935(3) 0.0449(19) Uiso 1.000000 R
C18 C 0.3330(6) 0.4748(5) 0.9252(3) 0.0375(16) Uani 1.000000 .
C19 C 0.2504(6) 0.5418(5) 0.9023(3) 0.0410(17) Uani 1.000000 .
H19 H 0.1923(6) 0.5364(5) 0.8938(3) 0.049(2) Uiso 1.000000 R
C20 C 0.2531(6) 0.6180(5) 0.8915(4) 0.0463(18) Uani 1.000000 .
H20 H 0.1969(6) 0.6636(5) 0.8763(4) 0.056(2) Uiso 1.000000 R
C21 C 0.3407(7) 0.6251(5) 0.9037(4) 0.050(2) Uani 1.000000 .
H21 H 0.3428(7) 0.6757(5) 0.8974(4) 0.060(2) Uiso 1.000000 R
C22 C 0.4229(7) 0.5588(5) 0.9246(4) 0.050(2) Uani 1.000000 .
H22 H 0.4815(7) 0.5642(5) 0.9320(4) 0.060(2) Uiso 1.000000 R
C23 C 0.4209(6) 0.4827(5) 0.9352(4) 0.0444(18) Uani 1.000000 .
H23 H 0.4781(6) 0.4373(5) 0.9489(4) 0.053(2) Uiso 1.000000 R
C24 C 0.4306(6) 0.3085(5) 0.9888(4) 0.0405(17) Uani 1.000000 .
C25 C 0.4233(7) 0.3026(6) 1.0518(4) 0.052(2) Uani 1.000000 .
H25 H 0.3648(7) 0.3334(6) 1.0673(4) 0.063(3) Uiso 1.000000 R
C26 C 0.5023(9) 0.2513(7) 1.0918(5) 0.067(3) Uani 1.000000 .
H26 H 0.4965(9) 0.2466(7) 1.1341(5) 0.080(3) Uiso 1.000000 R
C27 C 0.5888(9) 0.2077(7) 1.0689(6) 0.073(3) Uani 1.000000 .
H27 H 0.6425(9) 0.1737(7) 1.0958(6) 0.088(4) Uiso 1.000000 R
C28 C 0.5973(7) 0.2135(6) 1.0066(5) 0.061(2) Uani 1.000000 .
H28 H 0.6574(7) 0.1838(6) 0.9919(5) 0.073(3) Uiso 1.000000 R
C29 C 0.5198(6) 0.2617(5) 0.9653(4) 0.0474(19) Uani 1.000000 .
H29 H 0.5256(6) 0.2635(5) 0.9233(4) 0.057(2) Uiso 1.000000 R
C30 C 0.1338(5) 0.2696(4) 0.8726(3) 0.0319(14) Uani 1.000000 .
C31 C 0.0507(6) 0.3394(5) 0.8708(3) 0.0420(17) Uani 1.000000 .
H31 H 0.0529(6) 0.3785(5) 0.8894(3) 0.050(2) Uiso 1.000000 R
C32 C -0.0360(6) 0.3500(6) 0.8409(4) 0.0492(19) Uani 1.000000 .
H32 H -0.0921(6) 0.3964(6) 0.8400(4) 0.059(2) Uiso 1.000000 R
C33 C -0.0405(7) 0.2942(6) 0.8129(4) 0.055(2) Uani 1.000000 .
H33 H -0.0994(7) 0.3017(6) 0.7939(4) 0.066(3) Uiso 1.000000 R
C34 C 0.0444(6) 0.2252(5) 0.8129(4) 0.050(2) Uani 1.000000 .
H34 H 0.0425(6) 0.1874(5) 0.7928(4) 0.060(2) Uiso 1.000000 R
C35 C 0.1301(6) 0.2134(5) 0.8424(4) 0.0415(17) Uani 1.000000 .
H35 H 0.1863(6) 0.1674(5) 0.8422(4) 0.050(2) Uiso 1.000000 R
C36 C 0.3098(6) 0.1474(5) 0.9346(3) 0.0384(16) Uani 1.000000 .
C37 C 0.2650(7) 0.1038(5) 0.9757(4) 0.052(2) Uani 1.000000 .
H37 H 0.2044(7) 0.1300(5) 0.9917(4) 0.062(3) Uiso 1.000000 R
C38 C 0.3112(8) 0.0204(6) 0.9931(5) 0.063(3) Uani 1.000000 .
H38 H 0.2811(8) -0.0091(6) 1.0205(5) 0.075(3) Uiso 1.000000 R
C39 C 0.4009(9) -0.0182(6) 0.9700(5) 0.066(3) Uani 1.000000 .
H39 H 0.4325(9) -0.0738(6) 0.9823(5) 0.079(4) Uiso 1.000000 R
C40 C 0.4435(7) 0.0254(5) 0.9288(4) 0.057(2) Uani 1.000000 .
H40 H 0.5033(7) -0.0011(5) 0.9122(4) 0.069(3) Uiso 1.000000 R
C41 C 0.3998(6) 0.1079(5) 0.9112(4) 0.0421(17) Uani 1.000000 .
H41 H 0.4306(6) 0.1368(5) 0.8838(4) 0.050(2) Uiso 1.000000 R
C42 C 0.5244(7) -0.0139(5) 0.6170(4) 0.052(2) Uani 1.000000 .
H42a H 0.4611(7) -0.0087(5) 0.6016(4) 0.063(3) Uiso 1.000000 R
H42b H 0.5669(7) -0.0705(5) 0.6270(4) 0.063(3) Uiso 1.000000 R
C43 C 0.5715(5) 0.0313(4) 0.5658(3) 0.0354(15) Uani 1.000000 .
H43a H 0.6152(5) -0.0053(4) 0.5425(3) 0.0425(17) Uiso 1.000000 R
H43b H 0.5201(5) 0.0737(4) 0.5376(3) 0.0425(17) Uiso 1.000000 R
C44 C 0.3853(6) 0.0260(4) 0.7156(3) 0.0391(16) Uani 1.000000 .
C45 C 0.3716(6) 0.0004(6) 0.7776(4) 0.055(2) Uani 1.000000 .
H45 H 0.4256(6) -0.0228(6) 0.8055(4) 0.066(3) Uiso 1.000000 R
C46 C 0.2790(7) 0.0091(7) 0.7982(5) 0.071(3) Uani 1.000000 .
H46 H 0.2713(7) -0.0082(7) 0.8401(5) 0.085(4) Uiso 1.000000 R
C47 C 0.1989(7) 0.0419(6) 0.7595(5) 0.064(3) Uani 1.000000 .
H47 H 0.1365(7) 0.0469(6) 0.7742(5) 0.077(3) Uiso 1.000000 R
C48 C 0.2120(7) 0.0682(7) 0.6968(6) 0.074(3) Uani 1.000000 .
H48 H 0.1573(7) 0.0913(7) 0.6695(6) 0.089(4) Uiso 1.000000 R
C49 C 0.3038(7) 0.0607(6) 0.6746(4) 0.060(3) Uani 1.000000 .
H49 H 0.3113(7) 0.0787(6) 0.6327(4) 0.072(3) Uiso 1.000000 R
C50 C 0.5908(5) -0.0527(5) 0.7477(4) 0.0420(17) Uani 1.000000 .
C51 C 0.6166(6) -0.0298(6) 0.7966(4) 0.050(2) Uani 1.000000 .
H51 H 0.5940(6) 0.0241(6) 0.7974(4) 0.060(2) Uiso 1.000000 R
C52 C 0.6775(7) -0.0895(8) 0.8451(4) 0.071(3) Uani 1.000000 .
H52 H 0.6943(7) -0.0748(8) 0.8785(4) 0.086(4) Uiso 1.000000 R
C53 C 0.7130(8) -0.1696(8) 0.8442(6) 0.076(3) Uani 1.000000 .
H53 H 0.7533(8) -0.2084(8) 0.8768(6) 0.091(4) Uiso 1.000000 R
C54 C 0.6890(8) -0.1912(7) 0.7962(6) 0.075(3) Uani 1.000000 .
H54 H 0.7144(8) -0.2450(7) 0.7949(6) 0.090(4) Uiso 1.000000 R
C55 C 0.6269(7) -0.1343(5) 0.7487(5) 0.056(2) Uani 1.000000 .
H55 H 0.6088(7) -0.1506(5) 0.7166(5) 0.067(3) Uiso 1.000000 R
C56 C 0.6908(5) 0.1306(5) 0.5385(3) 0.0365(15) Uani 1.000000 .
C57 C 0.6481(6) 0.1612(5) 0.4789(4) 0.0458(18) Uani 1.000000 .
H57 H 0.5942(6) 0.1511(5) 0.4689(4) 0.055(2) Uiso 1.000000 R
C58 C 0.6869(7) 0.2067(6) 0.4349(4) 0.055(2) Uani 1.000000 .
H58 H 0.6583(7) 0.2275(6) 0.3952(4) 0.066(3) Uiso 1.000000 R
C59 C 0.7672(7) 0.2218(6) 0.4488(4) 0.057(2) Uani 1.000000 .
H59 H 0.7932(7) 0.2516(6) 0.4184(4) 0.069(3) Uiso 1.000000 R
C60 C 0.8079(6) 0.1927(6) 0.5072(4) 0.053(2) Uani 1.000000 .
H60 H 0.8617(6) 0.2031(6) 0.5168(4) 0.064(3) Uiso 1.000000 R
C61 C 0.7695(6) 0.1474(5) 0.5527(3) 0.0408(17) Uani 1.000000 .
H61 H 0.7970(6) 0.1285(5) 0.5926(3) 0.049(2) Uiso 1.000000 R
C62 C 0.7507(6) -0.0086(5) 0.6388(4) 0.0461(19) Uani 1.000000 .
C63 C 0.7967(7) -0.0758(6) 0.6147(5) 0.058(2) Uani 1.000000 .
H63 H 0.7710(7) -0.0785(6) 0.5785(5) 0.069(3) Uiso 1.000000 R
C64 C 0.8810(7) -0.1389(6) 0.6442(6) 0.068(3) Uani 1.000000 .
H64 H 0.9124(7) -0.1835(6) 0.6278(6) 0.081(3) Uiso 1.000000 R
C65 C 0.9168(7) -0.1346(7) 0.6975(6) 0.072(3) Uani 1.000000 .
H65 H 0.9726(7) -0.1771(7) 0.7174(6) 0.086(4) Uiso 1.000000 R
C66 C 0.8728(7) -0.0689(7) 0.7230(5) 0.070(3) Uani 1.000000 .
H66 H 0.8990(7) -0.0667(7) 0.7591(5) 0.084(3) Uiso 1.000000 R
C67 C 0.7878(6) -0.0058(6) 0.6931(4) 0.049(2) Uani 1.000000 .
H67 H 0.7562(6) 0.0383(6) 0.7100(4) 0.059(2) Uiso 1.000000 R
C68 C 0.8261(5) 0.4527(4) 0.6704(3) 0.0368(15) Uani 1.000000 .
H68a H 0.8763(5) 0.4630(4) 0.6435(3) 0.0442(18) Uiso 1.000000 R
H68b H 0.8593(5) 0.4132(4) 0.7075(3) 0.0442(18) Uiso 1.000000 R
C69 C 0.7582(6) 0.5300(5) 0.6875(4) 0.0414(17) Uani 1.000000 .
H69a H 0.7405(6) 0.5738(5) 0.6509(4) 0.050(2) Uiso 1.000000 R
H69b H 0.7928(6) 0.5424(5) 0.7168(4) 0.050(2) Uiso 1.000000 R
C70 C 0.7566(5) 0.4550(5) 0.5484(3) 0.0370(15) Uani 1.000000 .
C71 C 0.7630(7) 0.5288(5) 0.5261(4) 0.052(2) Uani 1.000000 .
H71 H 0.7752(7) 0.5548(5) 0.5536(4) 0.062(2) Uiso 1.000000 R
C72 C 0.7514(8) 0.5647(6) 0.4639(4) 0.061(2) Uani 1.000000 .
H72 H 0.7547(8) 0.6149(6) 0.4497(4) 0.074(3) Uiso 1.000000 R
C73 C 0.7353(7) 0.5264(6) 0.4234(4) 0.059(2) Uani 1.000000 .
H73 H 0.7271(7) 0.5508(6) 0.3814(4) 0.071(3) Uiso 1.000000 R
C74 C 0.7310(6) 0.4514(6) 0.4441(4) 0.055(2) Uani 1.000000 .
H74 H 0.7211(6) 0.4252(6) 0.4160(4) 0.065(3) Uiso 1.000000 R
C75 C 0.7414(6) 0.4155(5) 0.5063(4) 0.0447(18) Uani 1.000000 .
H75 H 0.7383(6) 0.3652(5) 0.5203(4) 0.054(2) Uiso 1.000000 R
C76 C 0.8320(5) 0.3066(5) 0.6433(3) 0.0374(16) Uani 1.000000 .
C77 C 0.9123(5) 0.2786(5) 0.6069(4) 0.0423(17) Uani 1.000000 .
H77 H 0.9271(5) 0.3144(5) 0.5749(4) 0.051(2) Uiso 1.000000 R
C78 C 0.9705(6) 0.1968(5) 0.6185(4) 0.0480(19) Uani 1.000000 .
H78 H 1.0235(6) 0.1777(5) 0.5937(4) 0.058(2) Uiso 1.000000 R
C79 C 0.9496(6) 0.1445(5) 0.6667(4) 0.050(2) Uani 1.000000 .
H79 H 0.9892(6) 0.0900(5) 0.6746(4) 0.060(2) Uiso 1.000000 R
C80 C 0.8711(6) 0.1715(5) 0.7031(4) 0.049(2) Uani 1.000000 .
H80 H 0.8575(6) 0.1355(5) 0.7355(4) 0.059(2) Uiso 1.000000 R
C81 C 0.8125(5) 0.2519(4) 0.6918(3) 0.0373(15) Uani 1.000000 .
H81 H 0.7594(5) 0.2700(4) 0.7167(3) 0.0448(18) Uiso 1.000000 R
C82 C 0.5608(6) 0.6222(4) 0.7189(3) 0.0372(16) Uani 1.000000 .
C83 C 0.5650(6) 0.6887(5) 0.6728(4) 0.0458(19) Uani 1.000000 .
H83 H 0.6115(6) 0.6803(5) 0.6424(4) 0.055(2) Uiso 1.000000 R
C84 C 0.4998(7) 0.7660(5) 0.6734(4) 0.056(2) Uani 1.000000 .
H84 H 0.5036(7) 0.8091(5) 0.6434(4) 0.067(3) Uiso 1.000000 R
C85 C 0.4281(8) 0.7802(5) 0.7182(4) 0.057(2) Uani 1.000000 .
H85 H 0.3851(8) 0.8322(5) 0.7186(4) 0.069(3) Uiso 1.000000 R
C86 C 0.4230(7) 0.7156(5) 0.7616(4) 0.055(2) Uani 1.000000 .
H86 H 0.3746(7) 0.7242(5) 0.7909(4) 0.066(3) Uiso 1.000000 R
C87 C 0.4896(6) 0.6368(5) 0.7627(4) 0.0442(17) Uani 1.000000 .
H87 H 0.4856(6) 0.5942(5) 0.7932(4) 0.053(2) Uiso 1.000000 R
C88 C 0.6761(5) 0.4765(5) 0.8031(3) 0.0350(15) Uani 1.000000 .
C89 C 0.7081(6) 0.5162(5) 0.8385(4) 0.0433(18) Uani 1.000000 .
H89 H 0.7168(6) 0.5633(5) 0.8197(4) 0.052(2) Uiso 1.000000 R
C90 C 0.7263(6) 0.4848(6) 0.9008(4) 0.052(2) Uani 1.000000 .
H90 H 0.7462(6) 0.5114(6) 0.9244(4) 0.062(2) Uiso 1.000000 R
C91 C 0.7153(6) 0.4130(5) 0.9291(3) 0.0441(17) Uani 1.000000 .
H91 H 0.7294(6) 0.3916(5) 0.9713(3) 0.053(2) Uiso 1.000000 R
C92 C 0.6839(6) 0.3743(5) 0.8948(3) 0.0440(18) Uani 1.000000 .
H92 H 0.6750(6) 0.3272(5) 0.9137(3) 0.053(2) Uiso 1.000000 R
C93 C 0.6653(5) 0.4061(4) 0.8317(3) 0.0379(16) Uani 1.000000 .
H93 H 0.6453(5) 0.3792(4) 0.8083(3) 0.0455(19) Uiso 1.000000 R
C94 C 0.7875(6) 0.1104(5) 0.8566(3) 0.0396(16) Uani 1.000000 .
C95 C 0.8328(6) 0.1511(5) 0.8810(4) 0.049(2) Uani 1.000000 .
H95 H 0.7979(6) 0.2040(5) 0.8833(4) 0.058(2) Uiso 1.000000 R
C96 C 0.9315(6) 0.1108(6) 0.9017(4) 0.056(2) Uani 1.000000 .
H96 H 0.9622(6) 0.1380(6) 0.9175(4) 0.068(3) Uiso 1.000000 R
C97 C 0.9851(6) 0.0325(6) 0.8997(4) 0.050(2) Uani 1.000000 .
C98 C 0.9369(7) -0.0055(5) 0.8737(5) 0.060(3) Uani 1.000000 .
H98 H 0.9719(7) -0.0578(5) 0.8699(5) 0.072(3) Uiso 1.000000 R
C99 C 0.8406(7) 0.0321(5) 0.8539(5) 0.060(2) Uani 1.000000 .
H99 H 0.8100(7) 0.0046(5) 0.8383(5) 0.072(3) Uiso 1.000000 R
C100 C 1.0914(7) -0.0101(7) 0.9229(5) 0.066(3) Uani 1.000000 .
H10a H 1.1240(17) -0.054(3) 0.903(3) 0.100(4) Uiso 1.000000 GR
H10b H 1.1242(17) 0.0268(14) 0.913(3) 0.100(4) Uiso 1.000000 GR
H10c H 1.0938(7) -0.031(4) 0.9668(7) 0.100(4) Uiso 1.000000 GR
C101 C 0.2138(6) 0.2643(5) 0.4396(4) 0.0433(18) Uani 1.000000 .
C102 C 0.1359(8) 0.3136(7) 0.4673(4) 0.066(3) Uani 1.000000 .
H102 H 0.1372(8) 0.3064(7) 0.5100(4) 0.080(3) Uiso 1.000000 R
C103 C 0.0567(8) 0.3734(8) 0.4321(5) 0.080(3) Uani 1.000000 .
H103 H 0.0054(8) 0.4065(8) 0.4515(5) 0.096(4) Uiso 1.000000 R
C104 C 0.0511(7) 0.3858(6) 0.3673(4) 0.058(2) Uani 1.000000 .
C105 C 0.1291(7) 0.3340(5) 0.3413(4) 0.048(2) Uani 1.000000 .
H105 H 0.1271(7) 0.3393(5) 0.2988(4) 0.058(2) Uiso 1.000000 R
C106 C 0.2097(6) 0.2747(5) 0.3760(3) 0.0450(18) Uani 1.000000 .
H106 H 0.2614(6) 0.2416(5) 0.3568(3) 0.054(2) Uiso 1.000000 R
C107 C -0.0347(8) 0.4529(7) 0.3279(5) 0.072(3) Uani 1.000000 .
H10d H -0.0134(18) 0.467(3) 0.2868(11) 0.109(4) Uiso 1.000000 GR
H10e H -0.088(2) 0.4353(18) 0.326(3) 0.109(4) Uiso 1.000000 GR
H10f H -0.057(4) 0.4989(18) 0.345(2) 0.109(4) Uiso 1.000000 GR
C108 C 0.9791(5) 0.6323(4) 0.8969(3) 0.0383(15) Uani 1.000000 .
C109 C 0.9611(6) 0.7118(5) 0.8653(4) 0.052(2) Uani 1.000000 .
H109 H 0.9330(6) 0.7314(5) 0.8255(4) 0.063(3) Uiso 1.000000 R
C110 C 0.9855(7) 0.7615(6) 0.8939(5) 0.063(3) Uani 1.000000 .
H110 H 0.9727(7) 0.8144(6) 0.8733(5) 0.076(3) Uiso 1.000000 R
C111 C 1.0284(7) 0.7322(6) 0.9526(5) 0.057(2) Uani 1.000000 .
C112 C 1.0444(6) 0.6542(5) 0.9837(4) 0.0453(18) Uani 1.000000 .
H112 H 1.0720(6) 0.6350(5) 1.0237(4) 0.054(2) Uiso 1.000000 R
C113 C 1.0202(6) 0.6046(5) 0.9568(3) 0.0397(16) Uani 1.000000 .
H113 H 1.0311(6) 0.5525(5) 0.9786(3) 0.0476(19) Uiso 1.000000 R
C114 C 1.0548(10) 0.7847(7) 0.9842(6) 0.084(4) Uani 1.000000 .
H11a H 1.112(4) 0.793(4) 0.966(3) 0.126(6) Uiso 1.000000 GR
H11b H 1.000(3) 0.836(2) 0.979(4) 0.126(6) Uiso 1.000000 GR
H11c H 1.069(7) 0.759(3) 1.0273(10) 0.126(6) Uiso 1.000000 GR
N1 N 0.3982(4) 0.2097(3) 0.7001(3) 0.0340(12) Uani 1.000000 .
N2 N 0.5677(4) 0.3700(3) 0.6259(3) 0.0329(12) Uani 1.000000 .
N3 N 0.3596(4) 0.4211(4) 0.7866(3) 0.0342(13) Uani 1.000000 .
O1 O 0.6368(5) 0.2449(3) 0.8224(3) 0.0623(18) Uani 1.000000 .
O2 O 0.6058(4) 0.1263(4) 0.8734(3) 0.0604(17) Uani 1.000000 .
O3 O 0.6617(4) 0.1412(4) 0.7693(3) 0.0524(14) Uani 1.000000 .
O4 O 0.3407(5) 0.2224(5) 0.5305(3) 0.074(2) Uani 1.000000 .
O5 O 0.2873(6) 0.1218(5) 0.5116(4) 0.079(2) Uani 1.000000 .
O6 O 0.3968(6) 0.1638(5) 0.4425(3) 0.075(2) Uani 1.000000 .
O7 O 0.8813(6) 0.6134(4) 0.8135(3) 0.072(2) Uani 1.000000 .
O8 O 1.0519(5) 0.5224(4) 0.8378(3) 0.0616(17) Uani 1.000000 .
O9 O 0.9272(5) 0.5124(4) 0.9098(3) 0.0566(16) Uani 1.000000 .
P1 P 0.32907(13) 0.37611(11) 0.93404(8) 0.0324(4) Uani 1.000000 .
P2 P 0.24897(13) 0.25521(11) 0.90946(7) 0.0301(4) Uani 1.000000 .
P3 P 0.50531(13) 0.02342(11) 0.68785(8) 0.0331(4) Uani 1.000000 .
P4 P 0.64134(13) 0.07424(11) 0.60110(8) 0.0323(4) Uani 1.000000 .
P5 P 0.75622(13) 0.41210(11) 0.63102(7) 0.0309(4) Uani 1.000000 .
P6 P 0.64580(13) 0.52015(11) 0.72157(7) 0.0324(4) Uani 1.000000 .
S1 S 0.66174(14) 0.16023(11) 0.82869(9) 0.0405(4) Uani 1.000000 .
S2 S 0.31739(16) 0.18786(13) 0.48508(9) 0.0479(5) Uani 1.000000 .
S3 S 0.95590(15) 0.56580(12) 0.86114(9) 0.0449(4) Uani 1.000000 .
Br1 Br 0.10292(6) 0.32087(6) 0.64512(4) 0.0538(2) Uani 1.000000 .
Br2 Br 0.48839(6) 0.39457(5) 0.44511(3) 0.04138(19) Uani 1.000000 .
Br3 Br 0.20035(7) 0.65916(5) 0.71097(4) 0.0556(2) Uani 1.000000 .
Pd1 Pd 0.32430(3) 0.33132(3) 0.848122(19) 0.02642(12) Uani 1.000000 .
Pd2 Pd 0.52539(3) 0.14320(3) 0.66099(2) 0.02715(12) Uani 1.000000 .
Pd3 Pd 0.60287(3) 0.44166(3) 0.673077(19) 0.02622(12) Uani 1.000000 .


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
C1 C2 1.373(9) . ?
C1 C5 1.370(9) . ?
C1 Pd1 2.067(6) . ?
C2 H2 0.9300 . ?
C2 N1 1.354(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(10) . ?
C3 N1 1.374(9) . ?
C4 C5 1.380(9) . ?
C4 Br1 1.898(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 C10 1.363(8) . ?
C6 Pd2 2.082(5) . ?
C7 H7 0.9300 . ?
C7 N2 1.374(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(8) . ?
C8 N2 1.366(8) . ?
C9 C10 1.366(9) . ?
C9 Br2 1.907(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(7) . ?
C11 C15 1.354(10) . ?
C11 Pd3 2.094(6) . ?
C12 H12 0.9300 . ?
C12 N3 1.360(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(9) . ?
C13 N3 1.357(9) . ?
C14 C15 1.384(10) . ?
C14 Br3 1.890(7) . ?
C15 H15 0.9300 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.548(9) . ?
C16 P1 1.833(7) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 P2 1.852(7) . ?
C18 C19 1.370(11) . ?
C18 C23 1.389(9) . ?
C18 P1 1.822(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(10) . ?
C24 C29 1.415(12) . ?
C24 P1 1.821(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(15) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(11) . ?
C30 C35 1.393(9) . ?
C30 P2 1.818(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.396(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.357(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(9) . ?
C36 C41 1.381(11) . ?
C36 P2 1.807(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.365(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(11) . ?
C41 H41 0.9300 . ?
C42 H42a 0.9700 . ?
C42 H42b 0.9700 . ?
C42 C43 1.545(10) . ?
C42 P3 1.841(8) . ?
C43 H43a 0.9700 . ?
C43 H43b 0.9700 . ?
C43 P4 1.827(6) . ?
C44 C45 1.382(11) . ?
C44 C49 1.388(11) . ?
C44 P3 1.817(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(12) . ?
C46 H46 0.9300 . ?
C46 C47 1.343(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.396(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.385(11) . ?
C50 C55 1.395(12) . ?
C50 P3 1.809(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.403(13) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.339(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(14) . ?
C55 H55 0.9300 . ?
C56 C57 1.394(10) . ?
C56 C61 1.377(9) . ?
C56 P4 1.828(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(12) . ?
C59 H59 0.9300 . ?
C59 C60 1.361(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.396(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.393(12) . ?
C62 C67 1.377(11) . ?
C62 P4 1.809(9) . ?
C63 H63 0.9300 . ?
C63 C64 1.393(14) . ?
C64 H64 0.9300 . ?
C64 C65 1.360(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(16) . ?
C66 H66 0.9300 . ?
C66 C67 1.401(12) . ?
C67 H67 0.9300 . ?
C68 H68a 0.9700 . ?
C68 H68b 0.9700 . ?
C68 C69 1.521(11) . ?
C68 P5 1.849(7) . ?
C69 H69a 0.9700 . ?
C69 H69b 0.9700 . ?
C69 P6 1.829(7) . ?
C70 C71 1.381(11) . ?
C70 C75 1.399(10) . ?
C70 P5 1.825(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.378(11) . ?
C72 H72 0.9300 . ?
C72 C73 1.360(14) . ?
C73 H73 0.9300 . ?
C73 C74 1.386(13) . ?
C74 H74 0.9300 . ?
C74 C75 1.378(11) . ?
C75 H75 0.9300 . ?
C76 C77 1.392(11) . ?
C76 C81 1.397(9) . ?
C76 P5 1.802(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.394(11) . ?
C78 H78 0.9300 . ?
C78 C79 1.374(12) . ?
C79 H79 0.9300 . ?
C79 C80 1.372(13) . ?
C80 H80 0.9300 . ?
C80 C81 1.373(11) . ?
C81 H81 0.9300 . ?
C82 C83 1.426(10) . ?
C82 C87 1.383(11) . ?
C82 P6 1.812(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.386(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.402(14) . ?
C85 H85 0.9300 . ?
C85 C86 1.375(13) . ?
C86 H86 0.9300 . ?
C86 C87 1.408(12) . ?
C87 H87 0.9300 . ?
C88 C89 1.407(9) . ?
C88 C93 1.376(9) . ?
C88 P6 1.810(7) . ?
C89 H89 0.9300 . ?
C89 C90 1.371(11) . ?
C90 H90 0.9300 . ?
C90 C91 1.398(12) . ?
C91 H91 0.9300 . ?
C91 C92 1.373(11) . ?
C92 H92 0.9300 . ?
C92 C93 1.390(10) . ?
C93 H93 0.9300 . ?
C94 C95 1.394(9) . ?
C94 C99 1.374(12) . ?
C94 S1 1.783(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.393(12) . ?
C96 H96 0.9300 . ?
C96 C97 1.373(13) . ?
C97 C98 1.402(12) . ?
C97 C100 1.505(12) . ?
C98 H98 0.9300 . ?
C98 C99 1.356(12) . ?
C99 H99 0.9300 . ?
C100 H10a 0.9600 . ?
C100 H10b 0.9600 . ?
C100 H10c 0.9600 . ?
C101 C102 1.382(13) . ?
C101 C106 1.387(10) . ?
C101 S2 1.782(9) . ?
C102 H102 0.9300 . ?
C102 C103 1.375(15) . ?
C103 H103 0.9300 . ?
C103 C104 1.411(14) . ?
C104 C105 1.383(13) . ?
C104 C107 1.516(14) . ?
C105 H105 0.9300 . ?
C105 C106 1.378(12) . ?
C106 H106 0.9300 . ?
C107 H10d 0.9600 . ?
C107 H10e 0.9600 . ?
C107 H10f 0.9600 . ?
C108 C109 1.404(10) . ?
C108 C113 1.393(10) . ?
C108 S3 1.765(8) . ?
C109 H109 0.9300 . ?
C109 C110 1.399(12) . ?
C110 H110 0.9300 . ?
C110 C111 1.377(13) . ?
C111 C112 1.383(12) . ?
C111 C114 1.503(13) . ?
C112 H112 0.9300 . ?
C112 C113 1.373(11) . ?
C113 H113 0.9300 . ?
C114 H11a 0.9600 . ?
C114 H11b 0.9600 . ?
C114 H11c 0.9600 . ?
N1 Pd2 2.077(6) . ?
N2 Pd3 2.103(5) . ?
N3 Pd1 2.104(5) . ?
O1 S1 1.445(6) . ?
O2 S1 1.439(6) . ?
O3 S1 1.453(6) . ?
O4 S2 1.444(6) . ?
O5 S2 1.448(7) . ?
O6 S2 1.459(8) . ?
O7 S3 1.430(6) . ?
O8 S3 1.463(7) . ?
O9 S3 1.447(6) . ?
P1 Pd1 2.2830(16) . ?
P2 Pd1 2.2803(14) . ?
P3 Pd2 2.2922(16) . ?
P4 Pd2 2.2794(19) . ?
P5 Pd3 2.2983(17) . ?
P6 Pd3 2.2921(15) . ?

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
C5 C1 C2 118.4(6) . . ?
Pd1 C1 C2 120.7(4) . . ?
Pd1 C1 C5 120.8(5) . . ?
H2 C2 C1 118.3(3) . . ?
N1 C2 C1 123.3(6) . . ?
N1 C2 H2 118.3(4) . . ?
C4 C3 H3 120.7(4) . . ?
N1 C3 H3 120.7(4) . . ?
N1 C3 C4 118.5(6) . . ?
C5 C4 C3 122.0(6) . . ?
Br1 C4 C3 119.4(5) . . ?
Br1 C4 C5 118.5(5) . . ?
C4 C5 C1 118.8(7) . . ?
H5 C5 C1 120.6(4) . . ?
H5 C5 C4 120.6(4) . . ?
C10 C6 C7 118.9(5) . . ?
Pd2 C6 C7 124.9(4) . . ?
Pd2 C6 C10 116.2(4) . . ?
H7 C7 C6 118.6(3) . . ?
N2 C7 C6 122.7(5) . . ?
N2 C7 H7 118.6(3) . . ?
C9 C8 H8 120.0(4) . . ?
N2 C8 H8 120.0(3) . . ?
N2 C8 C9 119.9(5) . . ?
C10 C9 C8 121.6(6) . . ?
Br2 C9 C8 119.4(5) . . ?
Br2 C9 C10 119.0(5) . . ?
C9 C10 C6 119.0(5) . . ?
H10 C10 C6 120.5(3) . . ?
H10 C10 C9 120.5(4) . . ?
C15 C11 C12 116.9(6) . . ?
Pd3 C11 C12 120.2(5) . . ?
Pd3 C11 C15 122.9(4) . . ?
H12 C12 C11 118.6(4) . . ?
N3 C12 C11 122.8(6) . . ?
N3 C12 H12 118.6(4) . . ?
C14 C13 H13 120.6(4) . . ?
N3 C13 H13 120.6(3) . . ?
N3 C13 C14 118.8(6) . . ?
C15 C14 C13 120.7(7) . . ?
Br3 C14 C13 119.0(5) . . ?
Br3 C14 C15 120.2(5) . . ?
C14 C15 C11 121.0(6) . . ?
H15 C15 C11 119.5(3) . . ?
H15 C15 C14 119.5(4) . . ?
H16b C16 H16a 108.6 . . ?
C17 C16 H16a 110.4(4) . . ?
C17 C16 H16b 110.4(4) . . ?
P1 C16 H16a 110.4(3) . . ?
P1 C16 H16b 110.4(2) . . ?
P1 C16 C17 106.8(5) . . ?
H17a C17 C16 109.4(4) . . ?
H17b C17 C16 109.4(4) . . ?
H17b C17 H17a 108.0 . . ?
P2 C17 C16 111.3(5) . . ?
P2 C17 H17a 109.4(3) . . ?
P2 C17 H17b 109.4(2) . . ?
C23 C18 C19 119.8(7) . . ?
P1 C18 C19 119.1(5) . . ?
P1 C18 C23 120.8(6) . . ?
H19 C19 C18 119.8(4) . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.8(5) . . ?
H20 C20 C19 120.4(5) . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 H20 120.4(5) . . ?
H21 C21 C20 119.8(5) . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8(4) . . ?
H22 C22 C21 119.6(4) . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22 119.6(5) . . ?
C22 C23 C18 119.5(8) . . ?
H23 C23 C18 120.2(5) . . ?
H23 C23 C22 120.2(5) . . ?
C29 C24 C25 119.8(8) . . ?
P1 C24 C25 122.2(7) . . ?
P1 C24 C29 118.0(6) . . ?
H25 C25 C24 119.8(6) . . ?
C26 C25 C24 120.4(10) . . ?
C26 C25 H25 119.8(6) . . ?
H26 C26 C25 120.1(6) . . ?
C27 C26 C25 119.7(10) . . ?
C27 C26 H26 120.1(6) . . ?
H27 C27 C26 119.8(6) . . ?
C28 C27 C26 120.4(10) . . ?
C28 C27 H27 119.8(7) . . ?
H28 C28 C27 119.0(7) . . ?
C29 C28 C27 122.0(10) . . ?
C29 C28 H28 119.0(6) . . ?
C28 C29 C24 117.6(9) . . ?
H29 C29 C24 121.2(5) . . ?
H29 C29 C28 121.2(6) . . ?
C35 C30 C31 119.6(7) . . ?
P2 C30 C31 120.0(5) . . ?
P2 C30 C35 120.3(6) . . ?
H31 C31 C30 120.6(4) . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 H31 120.6(5) . . ?
H32 C32 C31 119.2(5) . . ?
C33 C32 C31 121.5(8) . . ?
C33 C32 H32 119.2(5) . . ?
H33 C33 C32 120.3(5) . . ?
C34 C33 C32 119.4(7) . . ?
C34 C33 H33 120.3(4) . . ?
H34 C34 C33 120.0(4) . . ?
C35 C34 C33 120.0(8) . . ?
C35 C34 H34 120.0(5) . . ?
C34 C35 C30 120.5(8) . . ?
H35 C35 C30 119.7(5) . . ?
H35 C35 C34 119.7(5) . . ?
C41 C36 C37 119.7(8) . . ?
P2 C36 C37 120.3(7) . . ?
P2 C36 C41 120.0(5) . . ?
H37 C37 C36 120.2(5) . . ?
C38 C37 C36 119.6(9) . . ?
C38 C37 H37 120.2(6) . . ?
H38 C38 C37 119.9(6) . . ?
C39 C38 C37 120.3(9) . . ?
C39 C38 H38 119.9(5) . . ?
H39 C39 C38 120.3(5) . . ?
C40 C39 C38 119.5(9) . . ?
C40 C39 H39 120.3(7) . . ?
H40 C40 C39 119.3(7) . . ?
C41 C40 C39 121.4(10) . . ?
C41 C40 H40 119.3(6) . . ?
C40 C41 C36 119.5(8) . . ?
H41 C41 C36 120.3(4) . . ?
H41 C41 C40 120.3(6) . . ?
H42b C42 H42a 107.8 . . ?
C43 C42 H42a 109.0(4) . . ?
C43 C42 H42b 109.0(5) . . ?
P3 C42 H42a 109.0(3) . . ?
P3 C42 H42b 109.0(3) . . ?
P3 C42 C43 113.0(5) . . ?
H43a C43 C42 109.9(4) . . ?
H43b C43 C42 109.9(5) . . ?
H43b C43 H43a 108.3 . . ?
P4 C43 C42 109.1(5) . . ?
P4 C43 H43a 109.9(2) . . ?
P4 C43 H43b 109.9(2) . . ?
C49 C44 C45 119.0(8) . . ?
P3 C44 C45 121.3(6) . . ?
P3 C44 C49 119.5(6) . . ?
H45 C45 C44 119.8(5) . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45 119.8(6) . . ?
H46 C46 C45 119.0(6) . . ?
C47 C46 C45 122.0(10) . . ?
C47 C46 H46 119.0(6) . . ?
H47 C47 C46 121.0(6) . . ?
C48 C47 C46 118.1(9) . . ?
C48 C47 H47 121.0(6) . . ?
H48 C48 C47 119.3(6) . . ?
C49 C48 C47 121.5(9) . . ?
C49 C48 H48 119.3(6) . . ?
C48 C49 C44 119.1(9) . . ?
H49 C49 C44 120.4(5) . . ?
H49 C49 C48 120.4(6) . . ?
C55 C50 C51 118.4(8) . . ?
P3 C50 C51 118.7(7) . . ?
P3 C50 C55 122.7(6) . . ?
H51 C51 C50 120.7(5) . . ?
C52 C51 C50 118.6(9) . . ?
C52 C51 H51 120.7(6) . . ?
H52 C52 C51 119.2(6) . . ?
C53 C52 C51 121.5(10) . . ?
C53 C52 H52 119.2(7) . . ?
H53 C53 C52 120.2(7) . . ?
C54 C53 C52 119.5(10) . . ?
C54 C53 H53 120.2(7) . . ?
H54 C54 C53 119.7(7) . . ?
C55 C54 C53 120.6(12) . . ?
C55 C54 H54 119.7(7) . . ?
C54 C55 C50 121.4(10) . . ?
H55 C55 C50 119.3(5) . . ?
H55 C55 C54 119.3(7) . . ?
C61 C56 C57 119.5(6) . . ?
P4 C56 C57 122.7(5) . . ?
P4 C56 C61 117.7(5) . . ?
H57 C57 C56 120.4(4) . . ?
C58 C57 C56 119.1(7) . . ?
C58 C57 H57 120.4(5) . . ?
H58 C58 C57 119.3(5) . . ?
C59 C58 C57 121.3(8) . . ?
C59 C58 H58 119.3(5) . . ?
H59 C59 C58 120.3(5) . . ?
C60 C59 C58 119.4(7) . . ?
C60 C59 H59 120.3(5) . . ?
H60 C60 C59 119.8(5) . . ?
C61 C60 C59 120.4(7) . . ?
C61 C60 H60 119.8(4) . . ?
C60 C61 C56 120.2(7) . . ?
H61 C61 C56 119.9(4) . . ?
H61 C61 C60 119.9(4) . . ?
C67 C62 C63 119.4(8) . . ?
P4 C62 C63 121.2(6) . . ?
P4 C62 C67 119.4(7) . . ?
H63 C63 C62 119.8(5) . . ?
C64 C63 C62 120.4(9) . . ?
C64 C63 H63 119.8(6) . . ?
H64 C64 C63 120.5(6) . . ?
C65 C64 C63 119.1(10) . . ?
C65 C64 H64 120.5(7) . . ?
H65 C65 C64 119.0(7) . . ?
C66 C65 C64 122.1(9) . . ?
C66 C65 H65 119.0(6) . . ?
H66 C66 C65 120.8(6) . . ?
C67 C66 C65 118.5(10) . . ?
C67 C66 H66 120.8(7) . . ?
C66 C67 C62 120.5(10) . . ?
H67 C67 C62 119.7(6) . . ?
H67 C67 C66 119.7(7) . . ?
H68b C68 H68a 108.0 . . ?
C69 C68 H68a 109.3(3) . . ?
C69 C68 H68b 109.3(4) . . ?
P5 C68 H68a 109.3(2) . . ?
P5 C68 H68b 109.3(2) . . ?
P5 C68 C69 111.4(5) . . ?
H69a C69 C68 109.5(4) . . ?
H69b C69 C68 109.5(4) . . ?
H69b C69 H69a 108.1 . . ?
P6 C69 C68 110.7(4) . . ?
P6 C69 H69a 109.5(3) . . ?
P6 C69 H69b 109.5(2) . . ?
C75 C70 C71 118.7(7) . . ?
P5 C70 C71 121.8(6) . . ?
P5 C70 C75 119.2(6) . . ?
H71 C71 C70 119.4(5) . . ?
C72 C71 C70 121.1(8) . . ?
C72 C71 H71 119.4(6) . . ?
H72 C72 C71 120.1(6) . . ?
C73 C72 C71 119.8(9) . . ?
C73 C72 H72 120.1(5) . . ?
H73 C73 C72 119.7(5) . . ?
C74 C73 C72 120.6(8) . . ?
C74 C73 H73 119.7(5) . . ?
H74 C74 C73 120.0(5) . . ?
C75 C74 C73 120.0(8) . . ?
C75 C74 H74 120.0(5) . . ?
C74 C75 C70 119.8(8) . . ?
H75 C75 C70 120.1(4) . . ?
H75 C75 C74 120.1(5) . . ?
C81 C76 C77 119.0(7) . . ?
P5 C76 C77 121.3(6) . . ?
P5 C76 C81 119.6(6) . . ?
H77 C77 C76 120.1(4) . . ?
C78 C77 C76 119.8(7) . . ?
C78 C77 H77 120.1(5) . . ?
H78 C78 C77 120.1(5) . . ?
C79 C78 C77 119.9(8) . . ?
C79 C78 H78 120.1(5) . . ?
H79 C79 C78 119.6(5) . . ?
C80 C79 C78 120.8(8) . . ?
C80 C79 H79 119.6(5) . . ?
H80 C80 C79 120.0(5) . . ?
C81 C80 C79 120.0(8) . . ?
C81 C80 H80 120.0(5) . . ?
C80 C81 C76 120.6(8) . . ?
H81 C81 C76 119.7(5) . . ?
H81 C81 C80 119.7(5) . . ?
C87 C82 C83 118.4(8) . . ?
P6 C82 C83 122.0(6) . . ?
P6 C82 C87 119.6(6) . . ?
H83 C83 C82 120.0(5) . . ?
C84 C83 C82 120.0(8) . . ?
C84 C83 H83 120.0(5) . . ?
H84 C84 C83 119.4(5) . . ?
C85 C84 C83 121.2(8) . . ?
C85 C84 H84 119.4(5) . . ?
H85 C85 C84 120.7(5) . . ?
C86 C85 C84 118.5(9) . . ?
C86 C85 H85 120.7(6) . . ?
H86 C86 C85 119.3(6) . . ?
C87 C86 C85 121.4(9) . . ?
C87 C86 H86 119.3(5) . . ?
C86 C87 C82 120.5(8) . . ?
H87 C87 C82 119.8(5) . . ?
H87 C87 C86 119.8(5) . . ?
C93 C88 C89 119.2(7) . . ?
P6 C88 C89 119.8(6) . . ?
P6 C88 C93 121.0(5) . . ?
H89 C89 C88 120.2(4) . . ?
C90 C89 C88 119.5(7) . . ?
C90 C89 H89 120.2(4) . . ?
H90 C90 C89 119.7(4) . . ?
C91 C90 C89 120.6(7) . . ?
C91 C90 H90 119.7(4) . . ?
H91 C91 C90 120.0(4) . . ?
C92 C91 C90 120.0(7) . . ?
C92 C91 H91 120.0(5) . . ?
H92 C92 C91 120.3(5) . . ?
C93 C92 C91 119.4(7) . . ?
C93 C92 H92 120.3(4) . . ?
C92 C93 C88 121.2(6) . . ?
H93 C93 C88 119.4(4) . . ?
H93 C93 C92 119.4(4) . . ?
C99 C94 C95 119.5(7) . . ?
S1 C94 C95 119.9(7) . . ?
S1 C94 C99 120.6(5) . . ?
H95 C95 C94 120.7(5) . . ?
C96 C95 C94 118.6(8) . . ?
C96 C95 H95 120.7(5) . . ?
H96 C96 C95 118.8(5) . . ?
C97 C96 C95 122.5(7) . . ?
C97 C96 H96 118.8(4) . . ?
C98 C97 C96 116.9(8) . . ?
C100 C97 C96 121.6(8) . . ?
C100 C97 C98 121.5(9) . . ?
H98 C98 C97 119.2(6) . . ?
C99 C98 C97 121.7(9) . . ?
C99 C98 H98 119.2(6) . . ?
C98 C99 C94 120.8(8) . . ?
H99 C99 C94 119.6(4) . . ?
H99 C99 C98 119.6(5) . . ?
H10a C100 C97 109.5 . . ?
H10b C100 C97 109.5 . . ?
H10b C100 H10a 109.5 . . ?
H10c C100 C97 109.5 . . ?
H10c C100 H10a 109.5 . . ?
H10c C100 H10b 109.5 . . ?
C106 C101 C102 119.1(8) . . ?
S2 C101 C102 120.2(6) . . ?
S2 C101 C106 120.6(7) . . ?
H102 C102 C101 119.9(5) . . ?
C103 C102 C101 120.2(9) . . ?
C103 C102 H102 119.9(6) . . ?
H103 C103 C102 119.1(6) . . ?
C104 C103 C102 121.8(10) . . ?
C104 C103 H103 119.1(7) . . ?
C105 C104 C103 116.4(9) . . ?
C107 C104 C103 122.2(10) . . ?
C107 C104 C105 121.4(9) . . ?
H105 C105 C104 118.8(5) . . ?
C106 C105 C104 122.3(8) . . ?
C106 C105 H105 118.8(5) . . ?
C105 C106 C101 120.1(8) . . ?
H106 C106 C101 120.0(5) . . ?
H106 C106 C105 120.0(5) . . ?
H10d C107 C104 109.5 . . ?
H10e C107 C104 109.5 . . ?
H10e C107 H10d 109.5 . . ?
H10f C107 C104 109.5 . . ?
H10f C107 H10d 109.5 . . ?
H10f C107 H10e 109.5 . . ?
C113 C108 C109 119.0(7) . . ?
S3 C108 C109 121.5(6) . . ?
S3 C108 C113 119.5(5) . . ?
H109 C109 C108 120.1(5) . . ?
C110 C109 C108 119.9(8) . . ?
C110 C109 H109 120.1(5) . . ?
H110 C110 C109 119.9(5) . . ?
C111 C110 C109 120.2(9) . . ?
C111 C110 H110 119.9(6) . . ?
C112 C111 C110 119.5(8) . . ?
C114 C111 C110 121.0(9) . . ?
C114 C111 C112 119.5(9) . . ?
H112 C112 C111 119.3(5) . . ?
C113 C112 C111 121.3(8) . . ?
C113 C112 H112 119.3(5) . . ?
C112 C113 C108 120.1(7) . . ?
H113 C113 C108 120.0(4) . . ?
H113 C113 C112 120.0(5) . . ?
H11a C114 C111 109.5 . . ?
H11b C114 C111 109.5 . . ?
H11b C114 H11a 109.5 . . ?
H11c C114 C111 109.5 . . ?
H11c C114 H11a 109.5 . . ?
H11c C114 H11b 109.5 . . ?
C3 N1 C2 118.9(6) . . ?
Pd2 N1 C2 124.1(5) . . ?
Pd2 N1 C3 116.6(4) . . ?
C8 N2 C7 117.6(5) . . ?
Pd3 N2 C7 124.3(4) . . ?
Pd3 N2 C8 118.1(4) . . ?
C13 N3 C12 119.8(5) . . ?
Pd1 N3 C12 124.4(5) . . ?
Pd1 N3 C13 115.6(4) . . ?
C18 P1 C16 108.2(3) . . ?
C24 P1 C16 105.9(3) . . ?
C24 P1 C18 104.8(3) . . ?
Pd1 P1 C16 103.8(2) . . ?
Pd1 P1 C18 119.3(2) . . ?
Pd1 P1 C24 113.9(3) . . ?
C30 P2 C17 107.0(3) . . ?
C36 P2 C17 105.0(3) . . ?
C36 P2 C30 103.5(3) . . ?
Pd1 P2 C17 108.0(2) . . ?
Pd1 P2 C30 110.5(2) . . ?
Pd1 P2 C36 121.9(2) . . ?
C44 P3 C42 107.0(4) . . ?
C50 P3 C42 108.3(4) . . ?
C50 P3 C44 103.1(3) . . ?
Pd2 P3 C42 105.7(2) . . ?
Pd2 P3 C44 117.1(2) . . ?
Pd2 P3 C50 115.2(2) . . ?
C56 P4 C43 107.4(3) . . ?
C62 P4 C43 106.8(3) . . ?
C62 P4 C56 103.6(3) . . ?
Pd2 P4 C43 101.4(2) . . ?
Pd2 P4 C56 118.5(3) . . ?
Pd2 P4 C62 118.3(3) . . ?
C70 P5 C68 106.8(3) . . ?
C76 P5 C68 104.8(3) . . ?
C76 P5 C70 106.2(4) . . ?
Pd3 P5 C68 107.4(2) . . ?
Pd3 P5 C70 115.7(2) . . ?
Pd3 P5 C76 115.1(2) . . ?
C82 P6 C69 104.7(3) . . ?
C88 P6 C69 105.8(3) . . ?
C88 P6 C82 103.7(3) . . ?
Pd3 P6 C69 108.3(2) . . ?
Pd3 P6 C82 120.0(2) . . ?
Pd3 P6 C88 113.3(2) . . ?
O1 S1 C94 106.4(3) . . ?
O2 S1 C94 105.8(3) . . ?
O2 S1 O1 114.4(4) . . ?
O3 S1 C94 104.6(4) . . ?
O3 S1 O1 111.9(4) . . ?
O3 S1 O2 112.7(4) . . ?
O4 S2 C101 106.9(4) . . ?
O5 S2 C101 106.3(4) . . ?
O5 S2 O4 113.6(5) . . ?
O6 S2 C101 106.4(4) . . ?
O6 S2 O4 113.2(5) . . ?
O6 S2 O5 109.9(5) . . ?
O7 S3 C108 107.4(4) . . ?
O8 S3 C108 103.9(3) . . ?
O8 S3 O7 113.5(5) . . ?
O9 S3 C108 106.0(3) . . ?
O9 S3 O7 114.4(4) . . ?
O9 S3 O8 110.8(4) . . ?
N3 Pd1 C1 87.6(2) . . ?
P1 Pd1 C1 176.77(15) . . ?
P1 Pd1 N3 95.36(15) . . ?
P2 Pd1 C1 92.08(15) . . ?
P2 Pd1 N3 166.59(18) . . ?
P2 Pd1 P1 84.73(5) . . ?
N1 Pd2 C6 85.9(2) . . ?
P3 Pd2 C6 170.36(16) . . ?
P3 Pd2 N1 97.10(15) . . ?
P4 Pd2 C6 94.47(17) . . ?
P4 Pd2 N1 167.39(17) . . ?
P4 Pd2 P3 80.63(6) . . ?
N2 Pd3 C11 90.0(2) . . ?
P5 Pd3 C11 177.49(15) . . ?
P5 Pd3 N2 91.83(16) . . ?
P6 Pd3 C11 92.21(15) . . ?
P6 Pd3 N2 177.68(16) . . ?
P6 Pd3 P5 86.03(6) . . ?

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
C1 C2 N1 C3 -0.8(7) . . . . ?
C1 C2 N1 Pd2 171.5(4) . . . . ?
C1 C5 C4 C3 -1.8(7) . . . . ?
C1 C5 C4 Br1 176.2(5) . . . . ?
C2 N1 C3 C4 -0.2(6) . . . . ?
C6 C7 N2 C8 -2.8(8) . . . . ?
C6 C7 N2 Pd3 176.2(5) . . . . ?
C6 C10 C9 C8 -5.4(8) . . . . ?
C6 C10 C9 Br2 174.3(5) . . . . ?
C7 N2 C8 C9 1.6(7) . . . . ?
C11 C12 N3 C13 0.6(7) . . . . ?
C11 C12 N3 Pd1 175.0(4) . . . . ?
C11 C15 C14 C13 -0.1(7) . . . . ?
C11 C15 C14 Br3 177.2(5) . . . . ?
C12 N3 C13 C14 -2.3(6) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C18 C23 C22 C21 -1.1(9) . . . . ?
C19 C20 C21 C22 1.3(10) . . . . ?
C20 C21 C22 C23 -1.1(9) . . . . ?
C24 C25 C26 C27 1.6(9) . . . . ?
C24 C29 C28 C27 2.5(8) . . . . ?
C25 C26 C27 C28 -1.1(10) . . . . ?
C26 C27 C28 C29 -1.1(10) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?
C30 C35 C34 C33 -0.0(9) . . . . ?
C31 C32 C33 C34 -1.5(10) . . . . ?
C32 C33 C34 C35 1.9(10) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
C36 C41 C40 C39 -1.5(9) . . . . ?
C37 C38 C39 C40 -1.5(10) . . . . ?
C38 C39 C40 C41 2.0(10) . . . . ?
C44 C45 C46 C47 0.4(12) . . . . ?
C44 C49 C48 C47 0.2(12) . . . . ?
C45 C46 C47 C48 -0.6(14) . . . . ?
C46 C47 C48 C49 0.3(13) . . . . ?
C50 C51 C52 C53 1.1(10) . . . . ?
C50 C55 C54 C53 2.8(11) . . . . ?
C51 C52 C53 C54 0.0(11) . . . . ?
C52 C53 C54 C55 -1.9(12) . . . . ?
C56 C57 C58 C59 0.5(11) . . . . ?
C56 C61 C60 C59 1.1(10) . . . . ?
C57 C58 C59 C60 -1.3(12) . . . . ?
C58 C59 C60 C61 0.5(12) . . . . ?
C62 C63 C64 C65 1.0(10) . . . . ?
C62 C67 C66 C65 -1.5(9) . . . . ?
C63 C64 C65 C66 -0.7(11) . . . . ?
C64 C65 C66 C67 1.0(11) . . . . ?
C70 C71 C72 C73 -1.2(11) . . . . ?
C70 C75 C74 C73 -0.2(9) . . . . ?
C71 C72 C73 C74 -0.4(12) . . . . ?
C72 C73 C74 C75 1.1(11) . . . . ?
C76 C77 C78 C79 -1.4(8) . . . . ?
C76 C81 C80 C79 0.1(8) . . . . ?
C77 C78 C79 C80 0.9(9) . . . . ?
C78 C79 C80 C81 -0.2(9) . . . . ?
C82 C83 C84 C85 -0.8(8) . . . . ?
C82 C87 C86 C85 -1.6(9) . . . . ?
C83 C84 C85 C86 -0.7(9) . . . . ?
C84 C85 C86 C87 1.9(10) . . . . ?
C88 C89 C90 C91 1.3(9) . . . . ?
C88 C93 C92 C91 -1.3(9) . . . . ?
C89 C90 C91 C92 -1.5(10) . . . . ?
C90 C91 C92 C93 1.5(9) . . . . ?
C94 C95 C96 C97 -0.8(10) . . . . ?
C94 C99 C98 C97 2.4(12) . . . . ?
C95 C96 C97 C98 1.9(11) . . . . ?
C95 C96 C97 C100 -179.4(9) . . . . ?
C96 C97 C98 C99 -2.7(10) . . . . ?
C101 C102 C103 C104 0.9(12) . . . . ?
C101 C106 C105 C104 1.3(9) . . . . ?
C102 C103 C104 C105 0.8(14) . . . . ?
C102 C103 C104 C107 -178.4(10) . . . . ?
C103 C104 C105 C106 -1.9(10) . . . . ?
C108 C109 C110 C111 1.0(11) . . . . ?
C108 C113 C112 C111 0.4(9) . . . . ?
C109 C110 C111 C112 -2.1(12) . . . . ?
C109 C110 C111 C114 -179.8(10) . . . . ?
C110 C111 C112 C113 1.4(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 78 electrons were 
found in a volume of 445Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 0.3[H2O] per Formula Unit 
which account for 86 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 424.9 76.0 '2 DMF'
2 0.000 0.500 0.500 19.8 1.6 '0.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_1_SbF6_3
_database_code_depnum_ccdc_archive 'CCDC 2109902'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         
'C93 H81 Br3 N3 P6 Pd3, 3(F6 Sb), 3[C3H6O], 1[H2O]'
_chemical_formula_sum            'Br3 C108 F18 H106 N4 O6 P6 Pd3 Sb3 '
_chemical_formula_weight         3008.118
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.01665 5.67272 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   16.8469(4)
_cell_length_b                   18.3312(3)
_cell_length_c                   21.5816(3)
_cell_angle_alpha                71.448(1)
_cell_angle_beta                 69.156(2)
_cell_angle_gamma                63.581(2)
_cell_volume                     5475.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27855
_cell_measurement_theta_min      4.4430
_cell_measurement_theta_max      75.9940
_exptl_absorpt_coefficient_mu    12.531
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_F_000             2967.452
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9671
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68796
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9671
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.64
_diffrn_reflns_theta_min         3.85
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9671
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -19
_reflns_limit_k_max              23
_reflns_limit_k_min              -21
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                17352
_reflns_number_total             22294
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.2097
_refine_diff_density_min         -2.3408
_refine_diff_density_rms         0.1980
_refine_ls_d_res_high            0.7923
_refine_ls_d_res_low             11.4712
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    156
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         22294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      0.9960
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+1.6811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1729
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C38(H38a,H38b), C7(H7a,H7b), C37(H37a,H37b), C68(H68a,H68b),
 C69(H69a,H69b)
2.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C5(H5), C3(H3), C2(H2), C64(H64), C33(H33), C31(H31), C62(H62),
 C34(H34), C65(H65), C13(H13), C44(H44), C36(H36), C87(H87), C30(H30), C21(H21),
  C59(H59), C9(H9), C28(H28), C27(H27), C40(H40), C58(H58), C29(H29), C12(H12),
 C93(H93), C85(H85), C15(H15), C54(H54), C56(H56), C10(H10), C61(H61), C84(H84),
  C89(H89), C86(H86), C92(H92), C52(H52), C60(H60), C53(H53), C75(H75),
 C83(H83), C11(H11), C46(H46), C77(H77), C55(H55), C42(H42), C43(H43), C22(H22),
  C71(H71), C90(H90), C91(H91), C50(H50), C24(H24), C23(H23), C25(H25),
 C41(H41), C74(H74), C19(H19), C16(H16), C73(H73), C17(H17), C48(H48), C72(H72),
  C78(H78), C18(H18), C49(H49), C79(H79), C47(H47), C81(H81), C80(H80)
;
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_refinement_flags_posn
Pd1 Pd 1.00242(3) 0.68828(2) 0.664140(19) 0.02946(10) Uani 1.000000 .
Pd2 Pd 0.65726(3) 0.65193(2) 0.67282(2) 0.02935(10) Uani 1.000000 .
Pd3 Pd 0.96287(3) 0.35330(2) 0.781640(19) 0.03032(11) Uani 1.000000 .
Sb2 Sb 0.37070(3) 0.79312(3) 0.44572(2) 0.04277(12) Uani 1.000000 .
Sb1 Sb 0.73322(3) 0.61905(3) 0.89629(2) 0.05095(13) Uani 1.000000 .
Sb3 Sb 0.17027(3) 0.95381(3) 0.74390(3) 0.05412(14) Uani 1.000000 .
Br1 Br 0.87261(5) 0.77660(5) 0.42209(3) 0.04883(18) Uani 1.000000 .
Br2 Br 0.84659(6) 0.34451(5) 0.56660(4) 0.0550(2) Uani 1.000000 .
Br3 Br 1.25373(6) 0.40188(5) 0.54731(4) 0.0624(2) Uani 1.000000 .
P4 P 0.53461(10) 0.61404(9) 0.70973(8) 0.0336(3) Uani 1.000000 .
P6 P 1.08030(11) 0.28165(9) 0.83158(7) 0.0341(3) Uani 1.000000 .
P2 P 0.96378(11) 0.82690(9) 0.64640(8) 0.0352(3) Uani 1.000000 .
P3 P 0.55105(10) 0.78639(9) 0.66446(8) 0.0338(3) Uani 1.000000 .
P1 P 1.10791(11) 0.68051(9) 0.71276(7) 0.0350(3) Uani 1.000000 .
P5 P 0.90153(11) 0.25697(9) 0.85276(8) 0.0394(4) Uani 1.000000 .
N1 N 0.7698(3) 0.6883(3) 0.6212(2) 0.0324(10) Uani 1.000000 .
N3 N 1.0480(3) 0.5601(3) 0.6702(2) 0.0355(11) Uani 1.000000 .
F7 F 0.4729(3) 0.7035(3) 0.4136(3) 0.0806(15) Uani 1.000000 .
N2 N 0.8662(3) 0.4113(3) 0.7233(2) 0.0335(10) Uani 1.000000 .
F2 F 0.7207(4) 0.6769(4) 0.8097(2) 0.0919(18) Uani 1.000000 .
F13 F 0.1096(4) 1.0679(3) 0.7153(4) 0.0970(18) Uani 1.000000 .
C1 C 0.9069(3) 0.7041(3) 0.6163(3) 0.0254(10) Uani 1.000000 .
C63 C 1.0325(4) 0.4277(3) 0.7140(3) 0.0281(11) Uani 1.000000 .
F12 F 0.2680(4) 0.8819(3) 0.4766(3) 0.0864(17) Uani 1.000000 .
F4 F 0.7486(5) 0.5591(4) 0.9812(3) 0.0930(18) Uani 1.000000 .
F8 F 0.4191(4) 0.8676(3) 0.3800(3) 0.0849(16) Uani 1.000000 .
F14 F 0.2814(4) 0.9676(4) 0.7034(4) 0.0953(19) Uani 1.000000 .
C67 C 1.1042(4) 0.3964(4) 0.6619(3) 0.0355(13) Uani 1.000000 .
H67 H 1.1222(4) 0.3420(4) 0.6576(3) 0.0425(15) Uiso 1.000000 R
F9 F 0.3134(4) 0.7940(3) 0.3852(3) 0.0823(15) Uani 1.000000 .
F10 F 0.3215(5) 0.7188(3) 0.5092(3) 0.098(2) Uani 1.000000 .
C32 C 0.7493(4) 0.5288(3) 0.6769(3) 0.0281(11) Uani 1.000000 .
C5 C 0.9194(4) 0.7307(3) 0.5470(3) 0.0328(12) Uani 1.000000 .
H5 H 0.9698(4) 0.7448(3) 0.5212(3) 0.0394(15) Uiso 1.000000 R
C3 C 0.7842(4) 0.7145(3) 0.5536(3) 0.0329(12) Uani 1.000000 .
H3 H 0.7434(4) 0.7179(3) 0.5320(3) 0.0395(14) Uiso 1.000000 R
C4 C 0.8578(4) 0.7361(3) 0.5166(3) 0.0344(13) Uani 1.000000 .
C2 C 0.8307(4) 0.6831(3) 0.6516(3) 0.0323(12) Uani 1.000000 .
H2 H 0.8210(4) 0.6647(3) 0.6981(3) 0.0388(14) Uiso 1.000000 R
C64 C 1.0065(4) 0.5100(3) 0.7160(3) 0.0306(12) Uani 1.000000 .
H64 H 0.9576(4) 0.5319(3) 0.7510(3) 0.0367(14) Uiso 1.000000 R
C33 C 0.8030(4) 0.4887(3) 0.7225(3) 0.0311(12) Uani 1.000000 .
H33 H 0.7949(4) 0.5171(3) 0.7544(3) 0.0373(14) Uiso 1.000000 R
C57 C 0.5452(4) 0.5545(4) 0.6526(3) 0.0362(13) Uani 1.000000 .
F3 F 0.7427(8) 0.5267(4) 0.8741(4) 0.142(3) Uani 1.000000 .
C31 C 0.8969(5) 0.9209(5) 0.5325(4) 0.0500(16) Uani 1.000000 .
H31 H 0.8387(5) 0.9349(5) 0.5618(4) 0.060(2) Uiso 1.000000 R
F15 F 0.1812(5) 0.9314(4) 0.6624(3) 0.0967(18) Uani 1.000000 .
C62 C 0.5780(4) 0.4678(4) 0.6688(3) 0.0392(13) Uani 1.000000 .
H62 H 0.5854(4) 0.4408(4) 0.7120(3) 0.0470(16) Uiso 1.000000 R
C34 C 0.8798(4) 0.3697(4) 0.6763(3) 0.0358(13) Uani 1.000000 .
H34 H 0.9236(4) 0.3161(4) 0.6759(3) 0.0430(16) Uiso 1.000000 R
C88 C 1.1902(4) 0.2412(4) 0.7724(3) 0.0370(13) Uani 1.000000 .
C65 C 1.1220(4) 0.5272(4) 0.6198(3) 0.0356(13) Uani 1.000000 .
H65 H 1.1532(4) 0.5600(4) 0.5884(3) 0.0427(15) Uiso 1.000000 R
C70 C 0.8379(5) 0.2312(4) 0.8166(3) 0.0439(15) Uani 1.000000 .
C13 C 1.2799(4) 0.5790(4) 0.6486(3) 0.0433(15) Uani 1.000000 .
H13 H 1.2731(4) 0.6207(4) 0.6104(3) 0.0520(18) Uiso 1.000000 R
C66 C 1.1496(4) 0.4466(4) 0.6157(3) 0.0385(14) Uani 1.000000 .
C8 C 1.2138(4) 0.5897(4) 0.7094(3) 0.0379(13) Uani 1.000000 .
F18 F 0.2308(5) 0.8414(3) 0.7725(3) 0.109(2) Uani 1.000000 .
C26 C 0.9732(4) 0.8732(4) 0.5576(3) 0.0382(14) Uani 1.000000 .
C39 C 0.5831(4) 0.8615(4) 0.5927(3) 0.0414(14) Uani 1.000000 .
C44 C 0.5719(5) 0.8694(4) 0.5305(4) 0.0518(17) Uani 1.000000 .
H44 H 0.5433(5) 0.8390(4) 0.5258(4) 0.062(2) Uiso 1.000000 R
C36 C 0.7646(4) 0.4856(4) 0.6287(3) 0.0335(12) Uani 1.000000 .
H36 H 0.7313(4) 0.5102(4) 0.5962(3) 0.0402(15) Uiso 1.000000 R
C51 C 0.5107(4) 0.5521(4) 0.7930(3) 0.0414(15) Uani 1.000000 .
C6 C 1.1374(5) 0.7727(4) 0.6676(3) 0.0417(14) Uani 1.000000 .
H6a H 1.1744(5) 0.7791(4) 0.6896(3) 0.0500(17) Uiso 1.000000 R
H6b H 1.1714(5) 0.7675(4) 0.6212(3) 0.0500(17) Uiso 1.000000 R
C14 C 1.0641(5) 0.6927(4) 0.7999(3) 0.0442(15) Uani 1.000000 .
C87 C 1.1732(6) 0.3066(5) 0.9025(3) 0.0518(17) Uani 1.000000 .
H87 H 1.2156(6) 0.2533(5) 0.8978(3) 0.062(2) Uiso 1.000000 R
C30 C 0.9078(5) 0.9478(5) 0.4632(3) 0.0507(16) Uani 1.000000 .
H30 H 0.8564(5) 0.9811(5) 0.4463(3) 0.061(2) Uiso 1.000000 R
C35 C 0.8292(4) 0.4065(4) 0.6293(3) 0.0357(13) Uani 1.000000 .
C38 C 0.4290(5) 0.7084(4) 0.7069(3) 0.0433(15) Uani 1.000000 .
H38a H 0.4009(5) 0.7230(4) 0.7513(3) 0.0519(18) Uiso 1.000000 R
H38b H 0.3859(5) 0.6971(4) 0.6949(3) 0.0519(18) Uiso 1.000000 R
C82 C 1.0980(5) 0.3383(4) 0.8771(3) 0.0418(15) Uani 1.000000 .
C45 C 0.5090(4) 0.8322(4) 0.7389(3) 0.0438(15) Uani 1.000000 .
F1 F 0.8591(5) 0.5879(5) 0.8630(4) 0.135(3) Uani 1.000000 .
C21 C 0.7943(5) 0.8414(4) 0.7354(3) 0.0473(16) Uani 1.000000 .
H21 H 0.8169(5) 0.7839(4) 0.7419(3) 0.057(2) Uiso 1.000000 R
C59 C 0.5548(5) 0.5473(4) 0.5404(4) 0.0474(16) Uani 1.000000 .
H59 H 0.5475(5) 0.5742(4) 0.4972(4) 0.0569(19) Uiso 1.000000 R
C9 C 1.2228(5) 0.5252(4) 0.7644(4) 0.0483(16) Uani 1.000000 .
H9 H 1.1770(5) 0.5308(4) 0.8045(4) 0.0580(19) Uiso 1.000000 R
F6 F 0.6063(4) 0.6498(5) 0.9277(3) 0.131(3) Uani 1.000000 .
F11 F 0.4316(6) 0.7912(4) 0.5039(4) 0.116(2) Uani 1.000000 .
C28 C 1.0683(5) 0.8803(4) 0.4436(3) 0.0493(17) Uani 1.000000 .
H28 H 1.1261(5) 0.8669(4) 0.4136(3) 0.059(2) Uiso 1.000000 R
C27 C 1.0593(5) 0.8534(4) 0.5130(3) 0.0431(15) Uani 1.000000 .
H27 H 1.1113(5) 0.8221(4) 0.5295(3) 0.0517(18) Uiso 1.000000 R
C40 C 0.6284(5) 0.9064(4) 0.5983(4) 0.0477(16) Uani 1.000000 .
H40 H 0.6393(5) 0.9002(4) 0.6394(4) 0.057(2) Uiso 1.000000 R
C58 C 0.5328(4) 0.5938(4) 0.5882(3) 0.0405(14) Uani 1.000000 .
H58 H 0.5097(4) 0.6514(4) 0.5771(3) 0.0486(17) Uiso 1.000000 R
C29 C 0.9916(5) 0.9263(4) 0.4197(3) 0.0490(17) Uani 1.000000 .
H29 H 0.9972(5) 0.9430(4) 0.3734(3) 0.059(2) Uiso 1.000000 R
C12 C 1.3561(5) 0.5057(5) 0.6454(4) 0.0567(19) Uani 1.000000 .
H12 H 1.4019(5) 0.4993(5) 0.6053(4) 0.068(2) Uiso 1.000000 R
C76 C 0.8285(5) 0.2764(5) 0.9357(4) 0.0538(18) Uani 1.000000 .
C93 C 1.2483(5) 0.2844(5) 0.7450(3) 0.0480(16) Uani 1.000000 .
H93 H 1.2328(5) 0.3330(5) 0.7590(3) 0.058(2) Uiso 1.000000 R
C85 C 1.1231(7) 0.4321(6) 0.9422(4) 0.065(2) Uani 1.000000 .
H85 H 1.1320(7) 0.4636(6) 0.9636(4) 0.078(3) Uiso 1.000000 R
C15 C 0.9768(5) 0.6946(4) 0.8348(3) 0.0495(17) Uani 1.000000 .
H15 H 0.9418(5) 0.6881(4) 0.8135(3) 0.059(2) Uiso 1.000000 R
C7 C 1.0460(5) 0.8472(4) 0.6696(4) 0.0434(15) Uani 1.000000 .
H7a H 1.0569(5) 0.8954(4) 0.6387(4) 0.0520(18) Uiso 1.000000 R
H7b H 1.0201(5) 0.8596(4) 0.7147(4) 0.0520(18) Uiso 1.000000 R
F5 F 0.7250(6) 0.7140(4) 0.9159(4) 0.129(3) Uani 1.000000 .
C54 C 0.4761(7) 0.4562(5) 0.9201(4) 0.073(3) Uani 1.000000 .
H54 H 0.4645(7) 0.4236(5) 0.9626(4) 0.088(3) Uiso 1.000000 R
C37 C 0.4496(4) 0.7810(4) 0.6558(4) 0.0419(14) Uani 1.000000 .
H37a H 0.4603(4) 0.7741(4) 0.6104(4) 0.0503(17) Uiso 1.000000 R
H37b H 0.3975(4) 0.8323(4) 0.6632(4) 0.0503(17) Uiso 1.000000 R
C56 C 0.4374(5) 0.5264(5) 0.8140(4) 0.0532(19) Uani 1.000000 .
H56 H 0.3998(5) 0.5413(5) 0.7857(4) 0.064(2) Uiso 1.000000 R
C10 C 1.2992(6) 0.4525(5) 0.7606(4) 0.0565(19) Uani 1.000000 .
H10 H 1.3062(6) 0.4103(5) 0.7985(4) 0.068(2) Uiso 1.000000 R
F17 F 0.1595(7) 0.9797(5) 0.8228(4) 0.141(3) Uani 1.000000 .
C61 C 0.5997(5) 0.4220(4) 0.6208(3) 0.0443(15) Uani 1.000000 .
H61 H 0.6225(5) 0.3643(4) 0.6317(3) 0.0531(18) Uiso 1.000000 R
C20 C 0.8499(5) 0.8845(4) 0.6916(3) 0.0400(14) Uani 1.000000 .
C84 C 1.0467(6) 0.4642(5) 0.9177(4) 0.0557(19) Uani 1.000000 .
H84 H 1.0034(6) 0.5169(5) 0.9233(4) 0.067(2) Uiso 1.000000 R
C89 C 1.2127(5) 0.1702(4) 0.7494(4) 0.0523(18) Uani 1.000000 .
H89 H 1.1743(5) 0.1406(4) 0.7675(4) 0.063(2) Uiso 1.000000 R
C86 C 1.1874(6) 0.3524(6) 0.9349(4) 0.062(2) Uani 1.000000 .
H86 H 1.2390(6) 0.3304(6) 0.9515(4) 0.075(3) Uiso 1.000000 R
C68 C 0.9991(5) 0.1649(4) 0.8698(4) 0.0464(16) Uani 1.000000 .
H68a H 1.0334(5) 0.1406(4) 0.8297(4) 0.0556(19) Uiso 1.000000 R
H68b H 0.9792(5) 0.1241(4) 0.9057(4) 0.0556(19) Uiso 1.000000 R
C92 C 1.3300(5) 0.2556(5) 0.6963(4) 0.0571(19) Uani 1.000000 .
H92 H 1.3702(5) 0.2834(5) 0.6795(4) 0.069(2) Uiso 1.000000 R
C52 C 0.5653(5) 0.5310(5) 0.8360(3) 0.0514(17) Uani 1.000000 .
H52 H 0.6133(5) 0.5494(5) 0.8222(3) 0.062(2) Uiso 1.000000 R
C69 C 1.0603(5) 0.1912(4) 0.8914(4) 0.0514(17) Uani 1.000000 .
H69a H 1.0304(5) 0.2044(4) 0.9362(4) 0.062(2) Uiso 1.000000 R
H69b H 1.1185(5) 0.1454(4) 0.8931(4) 0.062(2) Uiso 1.000000 R
C60 C 0.5873(5) 0.4623(5) 0.5562(4) 0.0492(17) Uani 1.000000 .
H60 H 0.6009(5) 0.4317(5) 0.5241(4) 0.059(2) Uiso 1.000000 R
C53 C 0.5489(6) 0.4828(5) 0.8992(4) 0.065(2) Uani 1.000000 .
H53 H 0.5862(6) 0.4681(5) 0.9277(4) 0.077(3) Uiso 1.000000 R
C75 C 0.8795(6) 0.1705(6) 0.7776(4) 0.062(2) Uani 1.000000 .
H75 H 0.9409(6) 0.1362(6) 0.7736(4) 0.074(3) Uiso 1.000000 R
C83 C 1.0345(5) 0.4180(4) 0.8852(3) 0.0479(16) Uani 1.000000 .
H83 H 0.9832(5) 0.4402(4) 0.8683(3) 0.058(2) Uiso 1.000000 R
C11 C 1.3647(5) 0.4427(4) 0.7004(4) 0.0507(17) Uani 1.000000 .
H11 H 1.4151(5) 0.3931(4) 0.6972(4) 0.061(2) Uiso 1.000000 R
C46 C 0.5187(6) 0.7815(5) 0.7996(4) 0.0594(19) Uani 1.000000 .
H46 H 0.5502(6) 0.7245(5) 0.8026(4) 0.071(2) Uiso 1.000000 R
F16 F 0.0570(5) 0.9424(6) 0.7763(5) 0.153(4) Uani 1.000000 .
C77 C 0.7990(6) 0.3517(5) 0.9517(4) 0.063(2) Uani 1.000000 .
H77 H 0.8197(6) 0.3925(5) 0.9217(4) 0.075(3) Uiso 1.000000 R
C55 C 0.4213(6) 0.4787(5) 0.8771(4) 0.064(2) Uani 1.000000 .
H55 H 0.3726(6) 0.4612(5) 0.8912(4) 0.077(3) Uiso 1.000000 R
C42 C 0.6463(6) 0.9673(5) 0.4812(4) 0.062(2) Uani 1.000000 .
H42 H 0.6681(6) 1.0019(5) 0.4436(4) 0.075(3) Uiso 1.000000 R
C43 C 0.6027(6) 0.9222(5) 0.4750(4) 0.066(2) Uani 1.000000 .
H43 H 0.5942(6) 0.9275(5) 0.4333(4) 0.079(3) Uiso 1.000000 R
C22 C 0.7072(6) 0.8831(5) 0.7687(4) 0.060(2) Uani 1.000000 .
H22 H 0.6708(6) 0.8536(5) 0.7978(4) 0.072(2) Uiso 1.000000 R
C71 C 0.7464(6) 0.2799(5) 0.8224(5) 0.062(2) Uani 1.000000 .
H71 H 0.7176(6) 0.3200(5) 0.8492(5) 0.075(2) Uiso 1.000000 R
C90 C 1.2920(6) 0.1435(5) 0.6997(4) 0.060(2) Uani 1.000000 .
H90 H 1.3061(6) 0.0965(5) 0.6839(4) 0.072(2) Uiso 1.000000 R
C91 C 1.3503(5) 0.1858(5) 0.6734(4) 0.0556(18) Uani 1.000000 .
H91 H 1.4036(5) 0.1672(5) 0.6401(4) 0.067(2) Uiso 1.000000 R
C50 C 0.4613(6) 0.9171(5) 0.7361(4) 0.061(2) Uani 1.000000 .
H50 H 0.4533(6) 0.9517(5) 0.6948(4) 0.073(2) Uiso 1.000000 R
C24 C 0.7268(6) 1.0121(5) 0.7167(4) 0.066(2) Uani 1.000000 .
H24 H 0.7037(6) 1.0697(5) 0.7099(4) 0.080(3) Uiso 1.000000 R
C23 C 0.6723(6) 0.9685(6) 0.7597(4) 0.069(2) Uani 1.000000 .
H23 H 0.6127(6) 0.9966(6) 0.7823(4) 0.082(3) Uiso 1.000000 R
C25 C 0.8159(5) 0.9695(4) 0.6837(4) 0.0532(18) Uani 1.000000 .
H25 H 0.8531(5) 0.9987(4) 0.6560(4) 0.064(2) Uiso 1.000000 R
C41 C 0.6568(5) 0.9604(4) 0.5419(5) 0.066(2) Uani 1.000000 .
H41 H 0.6836(5) 0.9926(4) 0.5463(5) 0.079(3) Uiso 1.000000 R
C74 C 0.8273(9) 0.1618(8) 0.7442(5) 0.090(3) Uani 1.000000 .
H74 H 0.8547(9) 0.1210(8) 0.7182(5) 0.107(4) Uiso 1.000000 R
C19 C 1.1143(7) 0.7043(7) 0.8318(4) 0.074(3) Uani 1.000000 .
H19 H 1.1720(7) 0.7057(7) 0.8084(4) 0.089(3) Uiso 1.000000 R
C16 C 0.9412(7) 0.7060(6) 0.9007(4) 0.070(2) Uani 1.000000 .
H16 H 0.8821(7) 0.7078(6) 0.9236(4) 0.084(3) Uiso 1.000000 R
C73 C 0.7378(9) 0.2116(8) 0.7490(5) 0.084(3) Uani 1.000000 .
H73 H 0.7044(9) 0.2063(8) 0.7255(5) 0.101(4) Uiso 1.000000 R
C17 C 0.9928(9) 0.7144(7) 0.9320(5) 0.088(3) Uani 1.000000 .
H17 H 0.9692(9) 0.7209(7) 0.9768(5) 0.105(4) Uiso 1.000000 R
C48 C 0.4351(8) 0.9003(7) 0.8537(5) 0.090(3) Uani 1.000000 .
H48 H 0.4106(8) 0.9227(7) 0.8926(5) 0.108(4) Uiso 1.000000 R
C72 C 0.6978(7) 0.2700(6) 0.7893(5) 0.076(3) Uani 1.000000 .
H72 H 0.6360(7) 0.3034(6) 0.7940(5) 0.091(3) Uiso 1.000000 R
C78 C 0.7379(8) 0.3668(7) 1.0132(5) 0.088(3) Uani 1.000000 .
H78 H 0.7136(8) 0.4200(7) 1.0222(5) 0.106(4) Uiso 1.000000 R
C18 C 1.0794(8) 0.7136(8) 0.8982(5) 0.091(3) Uani 1.000000 .
H18 H 1.1143(8) 0.7194(8) 0.9202(5) 0.109(4) Uiso 1.000000 R
C49 C 0.4256(8) 0.9511(6) 0.7933(5) 0.085(3) Uani 1.000000 .
H49 H 0.3953(8) 1.0081(6) 0.7904(5) 0.102(4) Uiso 1.000000 R
C79 C 0.7123(8) 0.3081(9) 1.0603(5) 0.102(4) Uani 1.000000 .
H79 H 0.6731(8) 0.3197(9) 1.1020(5) 0.122(5) Uiso 1.000000 R
C47 C 0.4803(7) 0.8168(7) 0.8580(5) 0.082(3) Uani 1.000000 .
H47 H 0.4858(7) 0.7827(7) 0.8998(5) 0.099(3) Uiso 1.000000 R
C81 C 0.8006(10) 0.2148(7) 0.9834(5) 0.112(5) Uani 1.000000 .
H81 H 0.8196(10) 0.1631(7) 0.9730(5) 0.134(6) Uiso 1.000000 R
C80 C 0.7447(11) 0.2307(10) 1.0462(6) 0.125(5) Uani 1.000000 .
H80 H 0.7290(11) 0.1887(10) 1.0790(6) 0.150(7) Uiso 1.000000 R


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 P2 2.2613(14) . ?
Pd1 P1 2.2993(16) . ?
Pd1 N3 2.097(5) . ?
Pd1 C1 2.077(5) . ?
Pd2 P4 2.2673(14) . ?
Pd2 P3 2.3090(15) . ?
Pd2 N1 2.105(4) . ?
Pd2 C32 2.089(5) . ?
Pd3 P6 2.2594(17) . ?
Pd3 P5 2.3049(14) . ?
Pd3 N2 2.106(5) . ?
Pd3 C63 2.074(4) . ?
Sb2 F7 1.872(5) . ?
Sb2 F12 1.858(5) . ?
Sb2 F8 1.864(5) . ?
Sb2 F9 1.874(5) . ?
Sb2 F10 1.852(5) . ?
Sb2 F11 1.868(6) . ?
Sb1 F2 1.865(5) . ?
Sb1 F4 1.854(5) . ?
Sb1 F3 1.829(6) . ?
Sb1 F1 1.855(6) . ?
Sb1 F6 1.868(6) . ?
Sb1 F5 1.853(6) . ?
Sb3 F13 1.877(6) . ?
Sb3 F14 1.857(5) . ?
Sb3 F15 1.860(6) . ?
Sb3 F18 1.854(6) . ?
Sb3 F17 1.838(6) . ?
Sb3 F16 1.867(6) . ?
Br1 C4 1.900(6) . ?
Br2 C35 1.899(6) . ?
Br3 C66 1.890(6) . ?
P4 C57 1.810(6) . ?
P4 C51 1.809(6) . ?
P4 C38 1.853(7) . ?
P6 C88 1.818(6) . ?
P6 C82 1.807(6) . ?
P6 C69 1.832(6) . ?
P2 C26 1.812(6) . ?
P2 C7 1.839(6) . ?
P2 C20 1.808(7) . ?
P3 C39 1.815(7) . ?
P3 C45 1.818(7) . ?
P3 C37 1.832(6) . ?
P1 C8 1.817(7) . ?
P1 C6 1.846(6) . ?
P1 C14 1.807(7) . ?
P5 C70 1.807(7) . ?
P5 C76 1.815(7) . ?
P5 C68 1.804(7) . ?
N1 C3 1.351(7) . ?
N1 C2 1.357(8) . ?
N3 C64 1.346(6) . ?
N3 C65 1.374(7) . ?
N2 C33 1.341(7) . ?
N2 C34 1.353(7) . ?
C1 C5 1.386(8) . ?
C1 C2 1.390(7) . ?
C63 C67 1.371(7) . ?
C63 C64 1.382(7) . ?
C67 H67 0.9300 . ?
C67 C66 1.387(7) . ?
C32 C33 1.382(8) . ?
C32 C36 1.387(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C2 H2 0.9300 . ?
C64 H64 0.9300 . ?
C33 H33 0.9300 . ?
C57 C62 1.397(8) . ?
C57 C58 1.387(9) . ?
C31 H31 0.9300 . ?
C31 C26 1.380(10) . ?
C31 C30 1.390(10) . ?
C62 H62 0.9300 . ?
C62 C61 1.387(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(9) . ?
C88 C93 1.383(8) . ?
C88 C89 1.386(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.360(8) . ?
C70 C75 1.385(10) . ?
C70 C71 1.378(11) . ?
C13 H13 0.9300 . ?
C13 C8 1.389(8) . ?
C13 C12 1.385(10) . ?
C8 C9 1.381(9) . ?
C26 C27 1.387(8) . ?
C39 C44 1.374(10) . ?
C39 C40 1.401(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.382(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(8) . ?
C51 C56 1.392(9) . ?
C51 C52 1.386(11) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C7 1.535(10) . ?
C14 C15 1.383(9) . ?
C14 C19 1.380(11) . ?
C87 H87 0.9300 . ?
C87 C82 1.371(11) . ?
C87 C86 1.387(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.351(10) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 C37 1.520(9) . ?
C82 C83 1.396(10) . ?
C45 C46 1.360(10) . ?
C45 C50 1.391(10) . ?
C21 H21 0.9300 . ?
C21 C20 1.394(8) . ?
C21 C22 1.362(10) . ?
C59 H59 0.9300 . ?
C59 C58 1.391(9) . ?
C59 C60 1.371(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.396(9) . ?
C28 C29 1.368(11) . ?
C27 H27 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.390(10) . ?
C58 H58 0.9300 . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.366(11) . ?
C76 C77 1.357(10) . ?
C76 C81 1.393(11) . ?
C93 H93 0.9300 . ?
C93 C92 1.398(9) . ?
C85 H85 0.9300 . ?
C85 C84 1.376(13) . ?
C85 C86 1.396(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(10) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C54 H54 0.9300 . ?
C54 C53 1.394(13) . ?
C54 C55 1.381(14) . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C56 H56 0.9300 . ?
C56 C55 1.372(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(11) . ?
C61 H61 0.9300 . ?
C61 C60 1.396(10) . ?
C20 C25 1.376(9) . ?
C84 H84 0.9300 . ?
C84 C83 1.374(10) . ?
C89 H89 0.9300 . ?
C89 C90 1.382(10) . ?
C86 H86 0.9300 . ?
C68 H68a 0.9700 . ?
C68 H68b 0.9700 . ?
C68 C69 1.561(10) . ?
C92 H92 0.9300 . ?
C92 C91 1.375(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.377(10) . ?
C69 H69a 0.9700 . ?
C69 H69b 0.9700 . ?
C60 H60 0.9300 . ?
C53 H53 0.9300 . ?
C75 H75 0.9300 . ?
C75 C74 1.402(13) . ?
C83 H83 0.9300 . ?
C11 H11 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.411(11) . ?
C77 H77 0.9300 . ?
C77 C78 1.381(11) . ?
C55 H55 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.384(12) . ?
C42 C41 1.343(13) . ?
C43 H43 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(11) . ?
C71 H71 0.9300 . ?
C71 C72 1.360(12) . ?
C90 H90 0.9300 . ?
C90 C91 1.375(10) . ?
C91 H91 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.378(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(11) . ?
C24 C25 1.385(11) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C41 H41 0.9300 . ?
C74 H74 0.9300 . ?
C74 C73 1.357(16) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.357(14) . ?
C73 H73 0.9300 . ?
C73 C72 1.374(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(15) . ?
C48 H48 0.9300 . ?
C48 C49 1.355(15) . ?
C48 C47 1.361(14) . ?
C72 H72 0.9300 . ?
C78 H78 0.9300 . ?
C78 C79 1.334(15) . ?
C18 H18 0.9300 . ?
C49 H49 0.9300 . ?
C79 H79 0.9300 . ?
C79 C80 1.368(17) . ?
C47 H47 0.9300 . ?
C81 H81 0.9300 . ?
C81 C80 1.381(14) . ?
C80 H80 0.9300 . ?

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
P1 Pd1 P2 84.36(6) . . ?
N3 Pd1 P2 173.82(14) . . ?
N3 Pd1 P1 95.82(15) . . ?
C1 Pd1 P2 91.66(15) . . ?
C1 Pd1 P1 175.72(14) . . ?
C1 Pd1 N3 88.0(2) . . ?
P3 Pd2 P4 85.42(5) . . ?
N1 Pd2 P4 169.76(14) . . ?
N1 Pd2 P3 93.83(14) . . ?
C32 Pd2 P4 92.23(14) . . ?
C32 Pd2 P3 176.31(16) . . ?
C32 Pd2 N1 87.97(19) . . ?
P5 Pd3 P6 85.42(6) . . ?
N2 Pd3 P6 171.70(13) . . ?
N2 Pd3 P5 96.32(12) . . ?
C63 Pd3 P6 90.36(16) . . ?
C63 Pd3 P5 172.95(16) . . ?
C63 Pd3 N2 87.1(2) . . ?
F12 Sb2 F7 178.9(3) . . ?
F8 Sb2 F7 90.6(2) . . ?
F8 Sb2 F12 89.6(2) . . ?
F9 Sb2 F7 89.1(3) . . ?
F9 Sb2 F12 89.8(3) . . ?
F9 Sb2 F8 89.4(3) . . ?
F10 Sb2 F7 89.2(3) . . ?
F10 Sb2 F12 90.7(3) . . ?
F10 Sb2 F8 178.4(3) . . ?
F10 Sb2 F9 89.1(3) . . ?
F11 Sb2 F7 89.3(3) . . ?
F11 Sb2 F12 91.8(3) . . ?
F11 Sb2 F8 89.5(3) . . ?
F11 Sb2 F9 178.1(3) . . ?
F11 Sb2 F10 92.0(3) . . ?
F4 Sb1 F2 178.3(3) . . ?
F3 Sb1 F2 88.7(3) . . ?
F3 Sb1 F4 90.2(3) . . ?
F1 Sb1 F2 88.6(3) . . ?
F1 Sb1 F4 90.2(3) . . ?
F1 Sb1 F3 88.6(4) . . ?
F6 Sb1 F2 90.3(3) . . ?
F6 Sb1 F4 91.0(3) . . ?
F6 Sb1 F3 90.3(5) . . ?
F6 Sb1 F1 178.4(4) . . ?
F5 Sb1 F2 89.6(3) . . ?
F5 Sb1 F4 91.5(3) . . ?
F5 Sb1 F3 178.1(4) . . ?
F5 Sb1 F1 90.6(4) . . ?
F5 Sb1 F6 90.5(4) . . ?
F14 Sb3 F13 89.0(3) . . ?
F15 Sb3 F13 91.5(3) . . ?
F15 Sb3 F14 86.7(3) . . ?
F18 Sb3 F13 179.4(3) . . ?
F18 Sb3 F14 90.6(3) . . ?
F18 Sb3 F15 88.9(3) . . ?
F17 Sb3 F13 86.6(3) . . ?
F17 Sb3 F14 92.3(4) . . ?
F17 Sb3 F15 177.9(3) . . ?
F17 Sb3 F18 92.9(3) . . ?
F16 Sb3 F13 88.9(4) . . ?
F16 Sb3 F14 174.5(4) . . ?
F16 Sb3 F15 88.4(4) . . ?
F16 Sb3 F18 91.5(4) . . ?
F16 Sb3 F17 92.6(4) . . ?
C57 P4 Pd2 108.63(18) . . ?
C51 P4 Pd2 120.8(2) . . ?
C51 P4 C57 104.7(3) . . ?
C38 P4 Pd2 109.1(2) . . ?
C38 P4 C57 107.5(3) . . ?
C38 P4 C51 105.3(3) . . ?
C88 P6 Pd3 113.2(2) . . ?
C82 P6 Pd3 115.8(2) . . ?
C82 P6 C88 105.1(3) . . ?
C69 P6 Pd3 108.5(3) . . ?
C69 P6 C88 106.1(3) . . ?
C69 P6 C82 107.6(3) . . ?
C26 P2 Pd1 111.32(19) . . ?
C7 P2 Pd1 109.2(2) . . ?
C7 P2 C26 105.3(3) . . ?
C20 P2 Pd1 115.77(18) . . ?
C20 P2 C26 106.7(3) . . ?
C20 P2 C7 107.9(3) . . ?
C39 P3 Pd2 116.3(2) . . ?
C45 P3 Pd2 115.9(2) . . ?
C45 P3 C39 106.9(3) . . ?
C37 P3 Pd2 105.7(2) . . ?
C37 P3 C39 106.9(3) . . ?
C37 P3 C45 104.1(3) . . ?
C8 P1 Pd1 118.1(2) . . ?
C6 P1 Pd1 105.0(2) . . ?
C6 P1 C8 108.0(3) . . ?
C14 P1 Pd1 115.0(2) . . ?
C14 P1 C8 105.7(3) . . ?
C14 P1 C6 103.9(3) . . ?
C70 P5 Pd3 114.3(2) . . ?
C76 P5 Pd3 119.1(2) . . ?
C76 P5 C70 105.1(3) . . ?
C68 P5 Pd3 104.81(19) . . ?
C68 P5 C70 108.4(3) . . ?
C68 P5 C76 104.4(4) . . ?
C3 N1 Pd2 117.7(4) . . ?
C2 N1 Pd2 123.7(4) . . ?
C2 N1 C3 118.5(4) . . ?
C64 N3 Pd1 125.2(4) . . ?
C65 N3 Pd1 116.2(4) . . ?
C65 N3 C64 118.3(5) . . ?
C33 N2 Pd3 125.7(4) . . ?
C34 N2 Pd3 114.9(4) . . ?
C34 N2 C33 118.7(5) . . ?
C5 C1 Pd1 121.5(4) . . ?
C2 C1 Pd1 121.6(4) . . ?
C2 C1 C5 116.8(5) . . ?
C67 C63 Pd3 119.3(4) . . ?
C64 C63 Pd3 123.1(4) . . ?
C64 C63 C67 117.5(4) . . ?
H67 C67 C63 120.2(3) . . ?
C66 C67 C63 119.5(5) . . ?
C66 C67 H67 120.2(4) . . ?
C33 C32 Pd2 123.1(4) . . ?
C36 C32 Pd2 120.0(4) . . ?
C36 C32 C33 116.6(5) . . ?
H5 C5 C1 119.9(3) . . ?
C4 C5 C1 120.1(5) . . ?
C4 C5 H5 119.9(3) . . ?
H3 C3 N1 119.6(3) . . ?
C4 C3 N1 120.8(5) . . ?
C4 C3 H3 119.6(4) . . ?
C5 C4 Br1 120.0(4) . . ?
C3 C4 Br1 119.3(5) . . ?
C3 C4 C5 120.7(5) . . ?
C1 C2 N1 123.0(5) . . ?
H2 C2 N1 118.5(3) . . ?
H2 C2 C1 118.5(3) . . ?
C63 C64 N3 123.6(5) . . ?
H64 C64 N3 118.2(3) . . ?
H64 C64 C63 118.2(3) . . ?
C32 C33 N2 124.0(5) . . ?
H33 C33 N2 118.0(3) . . ?
H33 C33 C32 118.0(3) . . ?
C62 C57 P4 120.6(5) . . ?
C58 C57 P4 119.9(5) . . ?
C58 C57 C62 119.0(6) . . ?
C26 C31 H31 120.3(4) . . ?
C30 C31 H31 120.3(4) . . ?
C30 C31 C26 119.5(6) . . ?
H62 C62 C57 119.8(4) . . ?
C61 C62 C57 120.4(6) . . ?
C61 C62 H62 119.8(4) . . ?
H34 C34 N2 120.0(4) . . ?
C35 C34 N2 120.1(5) . . ?
C35 C34 H34 120.0(3) . . ?
C93 C88 P6 121.0(5) . . ?
C89 C88 P6 119.7(5) . . ?
C89 C88 C93 119.0(6) . . ?
H65 C65 N3 120.0(3) . . ?
C66 C65 N3 120.0(5) . . ?
C66 C65 H65 120.0(3) . . ?
C75 C70 P5 122.5(6) . . ?
C71 C70 P5 118.0(5) . . ?
C71 C70 C75 119.1(7) . . ?
C8 C13 H13 120.3(4) . . ?
C12 C13 H13 120.3(4) . . ?
C12 C13 C8 119.5(6) . . ?
C67 C66 Br3 119.8(5) . . ?
C65 C66 Br3 119.1(4) . . ?
C65 C66 C67 121.0(5) . . ?
C13 C8 P1 120.2(5) . . ?
C9 C8 P1 119.9(5) . . ?
C9 C8 C13 119.2(6) . . ?
C31 C26 P2 121.8(5) . . ?
C27 C26 P2 118.7(5) . . ?
C27 C26 C31 119.2(6) . . ?
C44 C39 P3 121.0(5) . . ?
C40 C39 P3 120.1(5) . . ?
C40 C39 C44 118.7(6) . . ?
H44 C44 C39 119.7(4) . . ?
C43 C44 C39 120.7(7) . . ?
C43 C44 H44 119.7(5) . . ?
H36 C36 C32 120.2(3) . . ?
C35 C36 C32 119.6(6) . . ?
C35 C36 H36 120.2(4) . . ?
C56 C51 P4 120.2(6) . . ?
C52 C51 P4 119.7(5) . . ?
C52 C51 C56 120.1(6) . . ?
H6a C6 P1 110.5(2) . . ?
H6b C6 P1 110.5(2) . . ?
H6b C6 H6a 108.7 . . ?
C7 C6 P1 106.1(4) . . ?
C7 C6 H6a 110.5(3) . . ?
C7 C6 H6b 110.5(4) . . ?
C15 C14 P1 119.9(5) . . ?
C19 C14 P1 121.2(6) . . ?
C19 C14 C15 118.8(7) . . ?
C82 C87 H87 119.3(4) . . ?
C86 C87 H87 119.3(5) . . ?
C86 C87 C82 121.3(8) . . ?
H30 C30 C31 119.4(4) . . ?
C29 C30 C31 121.2(7) . . ?
C29 C30 H30 119.4(4) . . ?
C34 C35 Br2 118.9(4) . . ?
C36 C35 Br2 120.1(5) . . ?
C36 C35 C34 121.0(5) . . ?
H38a C38 P4 109.4(2) . . ?
H38b C38 P4 109.4(2) . . ?
H38b C38 H38a 108.0 . . ?
C37 C38 P4 111.3(4) . . ?
C37 C38 H38a 109.4(4) . . ?
C37 C38 H38b 109.4(4) . . ?
C87 C82 P6 122.2(5) . . ?
C83 C82 P6 119.2(6) . . ?
C83 C82 C87 118.6(6) . . ?
C46 C45 P3 119.1(6) . . ?
C50 C45 P3 121.5(6) . . ?
C50 C45 C46 119.2(7) . . ?
C20 C21 H21 119.7(4) . . ?
C22 C21 H21 119.7(4) . . ?
C22 C21 C20 120.5(6) . . ?
C58 C59 H59 119.6(4) . . ?
C60 C59 H59 119.6(4) . . ?
C60 C59 C58 120.8(7) . . ?
H9 C9 C8 119.7(4) . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7(4) . . ?
C27 C28 H28 120.2(4) . . ?
C29 C28 H28 120.2(4) . . ?
C29 C28 C27 119.6(6) . . ?
C28 C27 C26 120.2(7) . . ?
H27 C27 C26 119.9(4) . . ?
H27 C27 C28 119.9(4) . . ?
H40 C40 C39 120.3(4) . . ?
C41 C40 C39 119.3(8) . . ?
C41 C40 H40 120.3(5) . . ?
C59 C58 C57 120.3(6) . . ?
H58 C58 C57 119.9(4) . . ?
H58 C58 C59 119.9(4) . . ?
C28 C29 C30 120.3(7) . . ?
H29 C29 C30 119.8(5) . . ?
H29 C29 C28 119.8(4) . . ?
H12 C12 C13 119.7(4) . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12 119.7(4) . . ?
C77 C76 P5 120.3(5) . . ?
C81 C76 P5 120.6(6) . . ?
C81 C76 C77 119.1(7) . . ?
H93 C93 C88 119.6(4) . . ?
C92 C93 C88 120.7(6) . . ?
C92 C93 H93 119.6(4) . . ?
C84 C85 H85 119.9(5) . . ?
C86 C85 H85 119.9(5) . . ?
C86 C85 C84 120.1(7) . . ?
H15 C15 C14 119.6(4) . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6(5) . . ?
C6 C7 P2 111.7(4) . . ?
H7a C7 P2 109.3(2) . . ?
H7a C7 C6 109.3(3) . . ?
H7b C7 P2 109.3(2) . . ?
H7b C7 C6 109.3(4) . . ?
H7b C7 H7a 107.9 . . ?
C53 C54 H54 120.3(6) . . ?
C55 C54 H54 120.3(4) . . ?
C55 C54 C53 119.4(7) . . ?
C38 C37 P3 109.8(5) . . ?
H37a C37 P3 109.7(2) . . ?
H37a C37 C38 109.7(4) . . ?
H37b C37 P3 109.7(2) . . ?
H37b C37 C38 109.7(4) . . ?
H37b C37 H37a 108.2 . . ?
H56 C56 C51 120.5(5) . . ?
C55 C56 C51 119.1(8) . . ?
C55 C56 H56 120.5(5) . . ?
H10 C10 C9 120.2(4) . . ?
C11 C10 C9 119.6(7) . . ?
C11 C10 H10 120.2(5) . . ?
H61 C61 C62 119.9(4) . . ?
C60 C61 C62 120.1(6) . . ?
C60 C61 H61 119.9(4) . . ?
C21 C20 P2 119.0(5) . . ?
C25 C20 P2 122.1(5) . . ?
C25 C20 C21 118.9(6) . . ?
H84 C84 C85 120.1(5) . . ?
C83 C84 C85 119.8(8) . . ?
C83 C84 H84 120.1(5) . . ?
H89 C89 C88 119.9(4) . . ?
C90 C89 C88 120.1(6) . . ?
C90 C89 H89 119.9(4) . . ?
C85 C86 C87 119.1(8) . . ?
H86 C86 C87 120.5(5) . . ?
H86 C86 C85 120.5(5) . . ?
H68a C68 P5 110.2(2) . . ?
H68b C68 P5 110.22(19) . . ?
H68b C68 H68a 108.5 . . ?
C69 C68 P5 107.5(4) . . ?
C69 C68 H68a 110.2(4) . . ?
C69 C68 H68b 110.2(3) . . ?
H92 C92 C93 120.3(4) . . ?
C91 C92 C93 119.3(6) . . ?
C91 C92 H92 120.3(4) . . ?
H52 C52 C51 119.8(4) . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8(5) . . ?
C68 C69 P6 110.6(5) . . ?
H69a C69 P6 109.5(2) . . ?
H69a C69 C68 109.5(4) . . ?
H69b C69 P6 109.5(3) . . ?
H69b C69 C68 109.5(4) . . ?
H69b C69 H69a 108.1 . . ?
C61 C60 C59 119.4(6) . . ?
H60 C60 C59 120.3(4) . . ?
H60 C60 C61 120.3(4) . . ?
C52 C53 C54 119.7(9) . . ?
H53 C53 C54 120.2(6) . . ?
H53 C53 C52 120.2(5) . . ?
H75 C75 C70 120.6(5) . . ?
C74 C75 C70 118.7(9) . . ?
C74 C75 H75 120.6(7) . . ?
C84 C83 C82 121.1(8) . . ?
H83 C83 C82 119.4(4) . . ?
H83 C83 C84 119.4(5) . . ?
C10 C11 C12 120.3(7) . . ?
H11 C11 C12 119.9(4) . . ?
H11 C11 C10 119.9(5) . . ?
H46 C46 C45 120.5(4) . . ?
C47 C46 C45 118.9(8) . . ?
C47 C46 H46 120.5(5) . . ?
H77 C77 C76 120.5(4) . . ?
C78 C77 C76 119.1(8) . . ?
C78 C77 H77 120.5(6) . . ?
C56 C55 C54 121.4(8) . . ?
H55 C55 C54 119.3(4) . . ?
H55 C55 C56 119.3(5) . . ?
C43 C42 H42 120.3(5) . . ?
C41 C42 H42 120.3(4) . . ?
C41 C42 C43 119.5(7) . . ?
C42 C43 C44 120.3(8) . . ?
H43 C43 C44 119.9(5) . . ?
H43 C43 C42 119.9(5) . . ?
H22 C22 C21 119.7(4) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7(4) . . ?
H71 C71 C70 119.7(4) . . ?
C72 C71 C70 120.6(8) . . ?
C72 C71 H71 119.7(6) . . ?
H90 C90 C89 119.7(4) . . ?
C91 C90 C89 120.6(7) . . ?
C91 C90 H90 119.7(4) . . ?
C90 C91 C92 120.2(6) . . ?
H91 C91 C92 119.9(4) . . ?
H91 C91 C90 119.9(4) . . ?
H50 C50 C45 119.3(4) . . ?
C49 C50 C45 121.4(8) . . ?
C49 C50 H50 119.3(6) . . ?
C23 C24 H24 120.2(5) . . ?
C25 C24 H24 120.2(4) . . ?
C25 C24 C23 119.7(7) . . ?
C24 C23 C22 119.6(7) . . ?
H23 C23 C22 120.2(4) . . ?
H23 C23 C24 120.2(5) . . ?
C24 C25 C20 120.7(7) . . ?
H25 C25 C20 119.7(4) . . ?
H25 C25 C24 119.7(4) . . ?
C42 C41 C40 121.5(8) . . ?
H41 C41 C40 119.2(5) . . ?
H41 C41 C42 119.2(4) . . ?
H74 C74 C75 119.2(7) . . ?
C73 C74 C75 121.6(10) . . ?
C73 C74 H74 119.2(6) . . ?
H19 C19 C14 119.9(5) . . ?
C18 C19 C14 120.2(9) . . ?
C18 C19 H19 119.9(6) . . ?
H16 C16 C15 120.2(5) . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16 120.2(6) . . ?
H73 C73 C74 120.8(6) . . ?
C72 C73 C74 118.4(9) . . ?
C72 C73 H73 120.8(7) . . ?
H17 C17 C16 119.6(6) . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6(5) . . ?
C49 C48 H48 119.7(5) . . ?
C47 C48 H48 119.7(6) . . ?
C47 C48 C49 120.6(8) . . ?
C73 C72 C71 121.5(10) . . ?
H72 C72 C71 119.3(6) . . ?
H72 C72 C73 119.3(7) . . ?
H78 C78 C77 118.7(6) . . ?
C79 C78 C77 122.6(9) . . ?
C79 C78 H78 118.7(6) . . ?
C17 C18 C19 119.7(9) . . ?
H18 C18 C19 120.1(6) . . ?
H18 C18 C17 120.1(5) . . ?
C48 C49 C50 119.2(9) . . ?
H49 C49 C50 120.4(6) . . ?
H49 C49 C48 120.4(5) . . ?
H79 C79 C78 120.5(6) . . ?
C80 C79 C78 118.9(9) . . ?
C80 C79 H79 120.5(6) . . ?
C48 C47 C46 120.7(9) . . ?
H47 C47 C46 119.6(5) . . ?
H47 C47 C48 119.6(6) . . ?
H81 C81 C76 120.1(5) . . ?
C80 C81 C76 119.9(10) . . ?
C80 C81 H81 120.1(7) . . ?
C81 C80 C79 120.1(10) . . ?
H80 C80 C79 119.9(6) . . ?
H80 C80 C81 119.9(7) . . ?

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 N3 C64 C63 172.5(5) . . . . ?
Pd1 N3 C65 C66 -172.7(5) . . . . ?
Pd1 C1 C5 C4 176.4(4) . . . . ?
Pd1 C1 C2 N1 -176.2(4) . . . . ?
Pd2 N1 C3 C4 -177.6(4) . . . . ?
Pd2 N1 C2 C1 177.2(4) . . . . ?
Pd2 C32 C33 N2 -176.0(4) . . . . ?
Pd2 C32 C36 C35 176.0(4) . . . . ?
Pd3 N2 C33 C32 170.6(4) . . . . ?
Pd3 N2 C34 C35 -171.0(4) . . . . ?
Pd3 C63 C67 C66 178.6(5) . . . . ?
Pd3 C63 C64 N3 -176.2(4) . . . . ?
Br1 C4 C5 C1 177.6(4) . . . . ?
Br1 C4 C3 N1 -177.7(4) . . . . ?
Br2 C35 C34 N2 -177.3(4) . . . . ?
Br2 C35 C36 C32 176.8(4) . . . . ?
Br3 C66 C67 C63 175.7(5) . . . . ?
Br3 C66 C65 N3 -178.2(5) . . . . ?
P4 C57 C62 C61 -169.8(5) . . . . ?
P4 C57 C58 C59 169.8(5) . . . . ?
P4 C51 C56 C55 179.3(6) . . . . ?
P4 C51 C52 C53 -179.0(6) . . . . ?
P4 C38 C37 P3 -44.7(4) . . . . ?
P6 C88 C93 C92 -175.9(6) . . . . ?
P6 C88 C89 C90 173.8(6) . . . . ?
P6 C82 C87 C86 177.3(5) . . . . ?
P6 C82 C83 C84 -178.1(5) . . . . ?
P6 C69 C68 P5 -49.0(4) . . . . ?
P2 C26 C31 C30 -173.3(6) . . . . ?
P2 C26 C27 C28 172.7(5) . . . . ?
P2 C7 C6 P1 -47.1(4) . . . . ?
P2 C20 C21 C22 -178.1(6) . . . . ?
P2 C20 C25 C24 177.0(7) . . . . ?
P3 C39 C44 C43 -175.1(6) . . . . ?
P3 C39 C40 C41 176.6(5) . . . . ?
P3 C45 C46 C47 -175.6(7) . . . . ?
P3 C45 C50 C49 176.8(8) . . . . ?
P1 C8 C13 C12 -173.6(5) . . . . ?
P1 C8 C9 C10 173.8(5) . . . . ?
P1 C14 C15 C16 -178.3(6) . . . . ?
P1 C14 C19 C18 179.9(9) . . . . ?
P5 C70 C75 C74 -171.8(7) . . . . ?
P5 C70 C71 C72 172.0(6) . . . . ?
P5 C76 C77 C78 175.1(8) . . . . ?
P5 C76 C81 C80 -179.7(12) . . . . ?
N1 C3 C4 C5 0.8(6) . . . . ?
N1 C2 C1 C5 -0.4(6) . . . . ?
N3 C64 C63 C67 -0.5(7) . . . . ?
N3 C65 C66 C67 -0.0(8) . . . . ?
N2 C33 C32 C36 -1.6(6) . . . . ?
N2 C34 C35 C36 0.4(6) . . . . ?
C1 C5 C4 C3 -0.9(6) . . . . ?
C63 C67 C66 C65 -2.5(7) . . . . ?
C32 C36 C35 C34 -0.9(6) . . . . ?
C57 C62 C61 C60 -1.1(7) . . . . ?
C57 C58 C59 C60 1.3(7) . . . . ?
C31 C26 C27 C28 -1.2(7) . . . . ?
C31 C30 C29 C28 -2.8(9) . . . . ?
C62 C61 C60 C59 0.9(8) . . . . ?
C88 C93 C92 C91 3.1(9) . . . . ?
C88 C89 C90 C91 1.2(10) . . . . ?
C70 C75 C74 C73 0.4(9) . . . . ?
C70 C71 C72 C73 -0.2(10) . . . . ?
C13 C8 C9 C10 3.8(7) . . . . ?
C13 C12 C11 C10 -2.3(9) . . . . ?
C8 C9 C10 C11 -3.2(8) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C39 C44 C43 C42 0.7(9) . . . . ?
C39 C40 C41 C42 -3.7(8) . . . . ?
C44 C43 C42 C41 -1.3(10) . . . . ?
C51 C56 C55 C54 0.3(9) . . . . ?
C51 C52 C53 C54 -0.9(8) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C14 C19 C18 C17 -2.4(12) . . . . ?
C87 C82 C83 C84 0.0(7) . . . . ?
C87 C86 C85 C84 0.3(9) . . . . ?
C30 C29 C28 C27 1.9(8) . . . . ?
C82 C83 C84 C85 0.8(7) . . . . ?
C45 C46 C47 C48 -0.8(11) . . . . ?
C45 C50 C49 C48 -1.8(11) . . . . ?
C21 C20 C25 C24 -2.5(9) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C9 C10 C11 C12 2.4(9) . . . . ?
C40 C41 C42 C43 2.8(9) . . . . ?
C76 C77 C78 C79 5.9(12) . . . . ?
C76 C81 C80 C79 3.8(17) . . . . ?
C93 C92 C91 C90 -1.9(10) . . . . ?
C15 C16 C17 C18 1.4(12) . . . . ?
C20 C25 C24 C23 2.1(10) . . . . ?
C89 C90 C91 C92 -0.2(11) . . . . ?
C75 C74 C73 C72 -2.0(11) . . . . ?
C46 C47 C48 C49 0.6(13) . . . . ?
C77 C78 C79 C80 -2.9(16) . . . . ?
C22 C23 C24 C25 -0.6(11) . . . . ?
C71 C72 C73 C74 1.8(11) . . . . ?
C50 C49 C48 C47 0.7(14) . . . . ?
C19 C18 C17 C16 0.1(15) . . . . ?
C78 C79 C80 C81 -2.0(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 198 electrons were 
found in a volume of 951Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C3H6O], 1[H2O] per Formula Unit 
which account for 212 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.273 0.000 0.000 877.5 194.4 '6 C3H6O'
2 0.000 0.500 0.500 72.9 4.3 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_4_SbF6_3
_database_code_depnum_ccdc_archive 'CCDC 2109906'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         
'C105 H81 Br3 N3 P6 Pd3, 3(F6 Sb), 2.865(C3 H6 O), 4[C3H6O]'
_chemical_formula_sum            'Br3 C125.66 F18 H122.32 N3 O6.89 P6 Pd3 Sb3 '
_chemical_formula_weight         3236.917
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.01665 5.67272 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.51766(15)
_cell_length_b                   26.3003(2)
_cell_length_c                   36.6039(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7417(10)
_cell_angle_gamma                90
_cell_volume                     12968.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    41668
_cell_measurement_theta_min      3.9430
_cell_measurement_theta_max      76.1320
_exptl_absorpt_coefficient_mu    10.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             6425.916
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.9671
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            88803
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9671
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.59
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9671
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              -13
_reflns_number_gt                22039
_reflns_number_total             26373
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.0775
_refine_diff_density_min         -2.9889
_refine_diff_density_rms         0.2318
_refine_ls_d_res_high            0.7926
_refine_ls_d_res_low             12.3108
_refine_ls_goodness_of_fit_ref   1.0333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    188
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         26373
_refine_ls_number_restraints     318
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.0268
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1139P)²+115.4567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2298
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Sb3 \\sim F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim Sb3B
\\sim F13B \\sim F14B \\sim F15B \\sim F16B \\sim F17B \\sim F18B: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C106 \\sim C107 \\sim C108 \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C112 \\sim C113 \\sim C114 \\sim O3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Same fragment restrains
{Sb3, F13, F14, F15, F16, F17, F18} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Sb3B, F13B, F14B, F15B, F16B, F17B, F18B}
4. Others
 Sof(Sb3B)=Sof(F13B)=Sof(F14B)=Sof(F15B)=Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(1)
 Sof(Sb3)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(H11g)=Sof(H11h)=Sof(H11i)=Sof(C112)=Sof(C113)=Sof(H11g)=Sof(H11h)=
 Sof(H11i)=Sof(C114)=Sof(H11j)=Sof(H11k)=Sof(H11l)=Sof(O3)=FVAR(2)
5.a Me refined with riding coordinates:
 C113(H11g,H11h,H11i)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69),
 C70(H70), C72(H72), C73(H73), C75(H75), C78(H78), C79(H79), C80(H80), C81(H81),
  C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C89(H89), C90(H90),
 C91(H91), C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
  C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
5.c Idealised Me refined as rotating group:
 C107(H10a,H10b,H10c), C108(H10d,H10e,H10f), C110(H11a,H11b,H11c), C111(H11d,
 H11e,H11f), C114(H11j,H11k,H11l)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C 0.6164(5) 0.5638(2) 0.5729(2) 0.0248(14) Uani 1.000000 . . .
C2 C 0.6135(6) 0.5661(3) 0.6102(2) 0.0314(16) Uani 1.000000 . . .
H2 H 0.6478(6) 0.5928(3) 0.6233(2) 0.0377(19) Uiso 1.000000 R . .
C3 C 0.5137(6) 0.4931(3) 0.6100(2) 0.0314(16) Uani 1.000000 . . .
H3 H 0.4770(6) 0.4689(3) 0.6226(2) 0.0377(19) Uiso 1.000000 R . .
C4 C 0.5167(6) 0.4895(3) 0.5726(2) 0.0333(17) Uani 1.000000 . . .
C5 C 0.5690(5) 0.5264(3) 0.5540(2) 0.0294(15) Uani 1.000000 . . .
H5 H 0.5705(5) 0.5247(3) 0.5282(2) 0.0353(18) Uiso 1.000000 R . .
C6 C 0.9015(6) 0.6136(3) 0.5082(2) 0.0329(17) Uani 1.000000 . . .
C7 C 0.8683(6) 0.6607(3) 0.4963(2) 0.0326(16) Uani 1.000000 . . .
C8 C 0.9269(6) 0.6918(3) 0.4753(3) 0.042(2) Uani 1.000000 . . .
H8 H 0.9035(6) 0.7241(3) 0.4668(3) 0.050(2) Uiso 1.000000 R . .
C9 C 1.0197(7) 0.6741(3) 0.4671(3) 0.048(2) Uani 1.000000 . . .
H9 H 1.0595(7) 0.6940(3) 0.4524(3) 0.057(3) Uiso 1.000000 R . .
C10 C 1.0535(7) 0.6277(3) 0.4804(3) 0.048(2) Uani 1.000000 . . .
H10 H 1.1182(7) 0.6168(3) 0.4755(3) 0.058(3) Uiso 1.000000 R . .
C11 C 0.9967(7) 0.5968(3) 0.5004(3) 0.043(2) Uani 1.000000 . . .
H11 H 1.0210(7) 0.5647(3) 0.5089(3) 0.052(2) Uiso 1.000000 R . .
C12 C 0.7888(6) 0.5209(3) 0.5013(2) 0.0350(17) Uani 1.000000 . . .
C13 C 0.7499(6) 0.4762(3) 0.5150(3) 0.0384(19) Uani 1.000000 . . .
H13 H 0.7470(6) 0.4720(3) 0.5407(3) 0.046(2) Uiso 1.000000 R . .
C14 C 0.7153(7) 0.4378(3) 0.4908(3) 0.048(2) Uani 1.000000 . . .
H14 H 0.6850(7) 0.4082(3) 0.4998(3) 0.058(3) Uiso 1.000000 R . .
C15 C 0.7256(8) 0.4432(4) 0.4535(3) 0.053(2) Uani 1.000000 . . .
H15 H 0.7041(8) 0.4166(4) 0.4371(3) 0.064(3) Uiso 1.000000 R . .
C16 C 0.7661(8) 0.4862(4) 0.4400(3) 0.051(2) Uani 1.000000 . . .
H16 H 0.7734(8) 0.4892(4) 0.4145(3) 0.062(3) Uiso 1.000000 R . .
C17 C 0.7963(7) 0.5253(3) 0.4634(2) 0.043(2) Uani 1.000000 . . .
H17 H 0.8225(7) 0.5555(3) 0.4537(2) 0.052(2) Uiso 1.000000 R . .
C18 C 0.8883(6) 0.5467(3) 0.5718(2) 0.0344(17) Uani 1.000000 . . .
C19 C 0.9503(7) 0.5047(3) 0.5700(3) 0.042(2) Uani 1.000000 . . .
H19 H 0.9569(7) 0.4890(3) 0.5469(3) 0.051(2) Uiso 1.000000 R . .
C20 C 1.0018(7) 0.4856(3) 0.6006(3) 0.047(2) Uani 1.000000 . . .
H20 H 1.0449(7) 0.4574(3) 0.5987(3) 0.057(3) Uiso 1.000000 R . .
C21 C 0.9910(7) 0.5075(3) 0.6345(3) 0.044(2) Uani 1.000000 . . .
H21 H 1.0235(7) 0.4929(3) 0.6560(3) 0.052(2) Uiso 1.000000 R . .
C22 C 0.9327(7) 0.5508(4) 0.6372(3) 0.048(2) Uani 1.000000 . . .
H22 H 0.9292(7) 0.5672(4) 0.6601(3) 0.058(3) Uiso 1.000000 R . .
C23 C 0.8802(7) 0.5697(3) 0.6062(2) 0.0402(19) Uani 1.000000 . . .
H23 H 0.8383(7) 0.5984(3) 0.6081(2) 0.048(2) Uiso 1.000000 R . .
C24 C 0.6731(6) 0.7023(3) 0.4708(3) 0.0390(19) Uani 1.000000 . . .
C25 C 0.6845(7) 0.6800(3) 0.4369(3) 0.046(2) Uani 1.000000 . . .
H25 H 0.7333(7) 0.6545(3) 0.4345(3) 0.055(2) Uiso 1.000000 R . .
C26 C 0.6235(9) 0.6959(4) 0.4068(3) 0.061(3) Uani 1.000000 . . .
H26 H 0.6308(9) 0.6810(4) 0.3836(3) 0.073(3) Uiso 1.000000 R . .
C27 C 0.5518(9) 0.7331(4) 0.4100(4) 0.064(3) Uani 1.000000 . . .
H27 H 0.5098(9) 0.7431(4) 0.3891(4) 0.076(4) Uiso 1.000000 R . .
C28 C 0.5418(8) 0.7555(4) 0.4437(3) 0.059(3) Uani 1.000000 . . .
H28 H 0.4936(8) 0.7813(4) 0.4460(3) 0.071(3) Uiso 1.000000 R . .
C29 C 0.6020(7) 0.7402(3) 0.4739(3) 0.046(2) Uani 1.000000 . . .
H29 H 0.5951(7) 0.7555(3) 0.4970(3) 0.055(3) Uiso 1.000000 R . .
C30 C 0.7822(6) 0.7433(3) 0.5349(3) 0.0413(19) Uani 1.000000 . . .
C31 C 0.8036(8) 0.7432(4) 0.5726(3) 0.050(2) Uani 1.000000 . . .
H31 H 0.7990(8) 0.7125(4) 0.5860(3) 0.060(3) Uiso 1.000000 R . .
C32 C 0.8315(9) 0.7875(4) 0.5906(4) 0.068(3) Uani 1.000000 . . .
H32 H 0.8464(9) 0.7868(4) 0.6164(4) 0.082(4) Uiso 1.000000 R . .
C33 C 0.8383(10) 0.8322(5) 0.5721(4) 0.073(4) Uani 1.000000 . . .
H33 H 0.8565(10) 0.8624(5) 0.5852(4) 0.088(4) Uiso 1.000000 R . .
C34 C 0.8192(9) 0.8336(4) 0.5353(4) 0.067(3) Uani 1.000000 . . .
H34 H 0.8246(9) 0.8648(4) 0.5225(4) 0.080(4) Uiso 1.000000 R . .
C35 C 0.7912(8) 0.7888(3) 0.5158(3) 0.051(2) Uani 1.000000 . . .
H35 H 0.7786(8) 0.7897(3) 0.4899(3) 0.061(3) Uiso 1.000000 R . .
C36 C 0.4880(6) 0.7274(2) 0.5927(2) 0.0272(15) Uani 1.000000 . . .
C37 C 0.5633(6) 0.6961(2) 0.5859(2) 0.0296(16) Uani 1.000000 . . .
H37 H 0.6170(6) 0.6925(2) 0.6041(2) 0.0355(19) Uiso 1.000000 R . .
C38 C 0.4882(6) 0.6734(3) 0.5283(2) 0.0323(16) Uani 1.000000 . . .
H38 H 0.4879(6) 0.6548(3) 0.5061(2) 0.039(2) Uiso 1.000000 R . .
C39 C 0.4092(6) 0.7045(3) 0.5345(2) 0.0367(18) Uani 1.000000 . . .
C40 C 0.4104(6) 0.7313(3) 0.5672(2) 0.0373(18) Uani 1.000000 . . .
H40 H 0.3559(6) 0.7527(3) 0.5717(2) 0.045(2) Uiso 1.000000 R . .
C41 C 0.4179(7) 0.8810(3) 0.6525(3) 0.0418(15) Uani 1.000000 . U .
C42 C 0.3822(7) 0.8600(3) 0.6837(3) 0.0412(15) Uani 1.000000 . U .
C43 C 0.3221(7) 0.8901(3) 0.7048(3) 0.0431(15) Uani 1.000000 . U .
H43 H 0.2939(7) 0.8757(3) 0.7254(3) 0.0518(18) Uiso 1.000000 R . .
C44 C 0.3040(7) 0.9404(3) 0.6955(3) 0.0476(16) Uani 1.000000 . U .
H44 H 0.2650(7) 0.9609(3) 0.7101(3) 0.0571(19) Uiso 1.000000 R . .
C45 C 0.3421(8) 0.9605(3) 0.6653(3) 0.0497(16) Uani 1.000000 . U .
H45 H 0.3302(8) 0.9952(3) 0.6594(3) 0.0596(19) Uiso 1.000000 R . .
C46 C 0.3977(8) 0.9313(3) 0.6432(3) 0.0485(16) Uani 1.000000 . U .
H46 H 0.4220(8) 0.9456(3) 0.6218(3) 0.0582(19) Uiso 1.000000 R . .
C47 C 0.4672(7) 0.8529(3) 0.5789(3) 0.042(2) Uani 1.000000 . . .
C48 C 0.5398(8) 0.8491(3) 0.5542(3) 0.046(2) Uani 1.000000 . . .
H48 H 0.6063(8) 0.8418(3) 0.5630(3) 0.055(3) Uiso 1.000000 R . .
C49 C 0.5174(11) 0.8557(4) 0.5174(3) 0.066(3) Uani 1.000000 . . .
H49 H 0.5686(11) 0.8542(4) 0.5011(3) 0.079(4) Uiso 1.000000 R . .
C50 C 0.4224(11) 0.8642(4) 0.5039(3) 0.070(3) Uani 1.000000 . . .
H50 H 0.4066(11) 0.8677(4) 0.4783(3) 0.084(4) Uiso 1.000000 R . .
C51 C 0.3494(10) 0.8679(5) 0.5277(4) 0.070(3) Uani 1.000000 . . .
H51 H 0.2830(10) 0.8745(5) 0.5184(4) 0.084(4) Uiso 1.000000 R . .
C52 C 0.3714(9) 0.8620(4) 0.5653(3) 0.058(3) Uani 1.000000 . . .
H52 H 0.3201(9) 0.8644(4) 0.5814(3) 0.069(3) Uiso 1.000000 R . .
C53 C 0.6214(8) 0.8660(4) 0.6376(3) 0.052(2) Uani 1.000000 . . .
C54 C 0.6876(9) 0.8386(5) 0.6613(3) 0.061(3) Uani 1.000000 . . .
H54 H 0.6689(9) 0.8066(5) 0.6705(3) 0.073(3) Uiso 1.000000 R . .
C55 C 0.7817(9) 0.8587(5) 0.6713(4) 0.070(3) Uani 1.000000 . . .
H55 H 0.8266(9) 0.8408(5) 0.6881(4) 0.084(4) Uiso 1.000000 R . .
C56 C 0.8088(12) 0.9040(5) 0.6570(5) 0.095(5) Uani 1.000000 . . .
H56 H 0.8742(12) 0.9164(5) 0.6628(5) 0.114(6) Uiso 1.000000 R . .
C57 C 0.7442(12) 0.9319(6) 0.6345(5) 0.099(5) Uani 1.000000 . . .
H57 H 0.7639(12) 0.9642(6) 0.6260(5) 0.118(6) Uiso 1.000000 R . .
C58 C 0.6477(9) 0.9130(5) 0.6235(4) 0.071(3) Uani 1.000000 . . .
H58 H 0.6029(9) 0.9317(5) 0.6073(4) 0.085(4) Uiso 1.000000 R . .
C59 C 0.3058(7) 0.7653(3) 0.7088(3) 0.041(2) Uani 1.000000 . . .
C60 C 0.2174(7) 0.7722(4) 0.6880(3) 0.048(2) Uani 1.000000 . . .
H60 H 0.2136(7) 0.7967(4) 0.6688(3) 0.058(3) Uiso 1.000000 R . .
C61 C 0.1331(9) 0.7438(5) 0.6943(4) 0.074(4) Uani 1.000000 . . .
H61 H 0.0712(9) 0.7510(5) 0.6812(4) 0.088(4) Uiso 1.000000 R . .
C62 C 0.1405(12) 0.7065(7) 0.7190(5) 0.096(5) Uani 1.000000 . . .
H62 H 0.0852(12) 0.6849(7) 0.7218(5) 0.116(6) Uiso 1.000000 R . .
C63 C 0.2291(14) 0.6988(6) 0.7410(4) 0.102(5) Uani 1.000000 . . .
H63 H 0.2317(14) 0.6737(6) 0.7597(4) 0.122(7) Uiso 1.000000 R . .
C64 C 0.3141(11) 0.7278(4) 0.7359(3) 0.073(4) Uani 1.000000 . . .
H64 H 0.3748(11) 0.7221(4) 0.7503(3) 0.088(4) Uiso 1.000000 R . .
C65 C 0.5047(7) 0.7995(3) 0.7353(3) 0.043(2) Uani 1.000000 . . .
C66 C 0.4918(8) 0.8310(4) 0.7649(3) 0.054(2) Uani 1.000000 . . .
H66 H 0.4318(8) 0.8497(4) 0.7654(3) 0.065(3) Uiso 1.000000 R . .
C67 C 0.5630(9) 0.8360(5) 0.7937(3) 0.064(3) Uani 1.000000 . . .
H67 H 0.5526(9) 0.8580(5) 0.8136(3) 0.077(3) Uiso 1.000000 R . .
C68 C 0.6506(9) 0.8084(4) 0.7933(3) 0.060(3) Uani 1.000000 . . .
H68 H 0.7007(9) 0.8116(4) 0.8129(3) 0.072(3) Uiso 1.000000 R . .
C69 C 0.6642(9) 0.7772(4) 0.7650(3) 0.060(3) Uani 1.000000 . . .
H69 H 0.7242(9) 0.7584(4) 0.7649(3) 0.072(3) Uiso 1.000000 R . .
C70 C 0.5934(8) 0.7722(4) 0.7366(3) 0.054(2) Uani 1.000000 . . .
H70 H 0.6047(8) 0.7495(4) 0.7172(3) 0.065(3) Uiso 1.000000 R . .
C71 C 0.4495(6) 0.5980(3) 0.6715(2) 0.0297(15) Uani 1.000000 . . .
C72 C 0.4822(6) 0.6472(3) 0.6696(2) 0.0314(16) Uani 1.000000 . . .
H72 H 0.5496(6) 0.6545(3) 0.6770(2) 0.0376(19) Uiso 1.000000 R . .
C73 C 0.3247(6) 0.6760(3) 0.6465(3) 0.0385(19) Uani 1.000000 . . .
H73 H 0.2812(6) 0.7025(3) 0.6378(3) 0.046(2) Uiso 1.000000 R . .
C74 C 0.2911(6) 0.6264(3) 0.6484(3) 0.0405(19) Uani 1.000000 . . .
C75 C 0.3543(7) 0.5871(3) 0.6599(2) 0.0408(19) Uani 1.000000 . . .
H75 H 0.3311(7) 0.5530(3) 0.6596(2) 0.049(2) Uiso 1.000000 R . .
C76 C 0.5110(7) 0.4600(3) 0.7527(2) 0.042(2) Uani 1.000000 . . .
C77 C 0.5700(7) 0.4310(3) 0.7307(2) 0.043(2) Uani 1.000000 . . .
C78 C 0.5731(7) 0.3782(3) 0.7348(3) 0.045(2) Uani 1.000000 . . .
H78 H 0.6129(7) 0.3583(3) 0.7200(3) 0.054(3) Uiso 1.000000 R . .
C79 C 0.5184(9) 0.3549(4) 0.7602(3) 0.058(3) Uani 1.000000 . . .
H79 H 0.5216(9) 0.3190(4) 0.7631(3) 0.069(3) Uiso 1.000000 R . .
C80 C 0.4582(8) 0.3836(4) 0.7819(3) 0.054(2) Uani 1.000000 . . .
H80 H 0.4181(8) 0.3670(4) 0.7984(3) 0.065(3) Uiso 1.000000 R . .
C81 C 0.4571(8) 0.4365(4) 0.7791(3) 0.051(2) Uani 1.000000 . . .
H81 H 0.4203(8) 0.4563(4) 0.7949(3) 0.061(3) Uiso 1.000000 R . .
C82 C 0.3834(8) 0.5469(3) 0.7581(3) 0.049(2) Uani 1.000000 . . .
C83 C 0.3022(9) 0.5341(4) 0.7357(3) 0.062(3) Uani 1.000000 . . .
H83 H 0.3112(9) 0.5166(4) 0.7135(3) 0.074(3) Uiso 1.000000 R . .
C84 C 0.2062(10) 0.5458(5) 0.7440(4) 0.072(3) Uani 1.000000 . . .
H84 H 0.1509(10) 0.5369(5) 0.7275(4) 0.087(4) Uiso 1.000000 R . .
C85 C 0.1921(13) 0.5707(5) 0.7769(5) 0.089(5) Uani 1.000000 . . .
H85 H 0.1274(13) 0.5796(5) 0.7830(5) 0.107(6) Uiso 1.000000 R . .
C86 C 0.2738(17) 0.5821(5) 0.8001(5) 0.104(6) Uani 1.000000 . . .
H86 H 0.2649(17) 0.5971(5) 0.8232(5) 0.125(7) Uiso 1.000000 R . .
C87 C 0.3705(11) 0.5719(4) 0.7906(4) 0.072(3) Uani 1.000000 . . .
H87 H 0.4264(11) 0.5821(4) 0.8064(4) 0.086(4) Uiso 1.000000 R . .
C88 C 0.5929(8) 0.5583(3) 0.7783(3) 0.050(2) Uani 1.000000 . . .
C89 C 0.6071(11) 0.6100(4) 0.7741(3) 0.073(4) Uani 1.000000 . . .
H89 H 0.5707(11) 0.6288(4) 0.7553(3) 0.087(4) Uiso 1.000000 R . .
C90 C 0.6774(13) 0.6333(5) 0.7987(4) 0.086(4) Uani 1.000000 . . .
H90 H 0.6855(13) 0.6692(5) 0.7974(4) 0.103(5) Uiso 1.000000 R . .
C91 C 0.7353(13) 0.6068(5) 0.8247(4) 0.088(5) Uani 1.000000 . . .
H91 H 0.7844(13) 0.6238(5) 0.8403(4) 0.106(5) Uiso 1.000000 R . .
C92 C 0.7213(16) 0.5560(7) 0.8278(6) 0.125(8) Uani 1.000000 . . .
H92 H 0.7604(16) 0.5364(7) 0.8454(6) 0.150(9) Uiso 1.000000 R . .
C93 C 0.6470(13) 0.5333(5) 0.8040(4) 0.089(5) Uani 1.000000 . . .
H93 H 0.6352(13) 0.4979(5) 0.8066(4) 0.106(5) Uiso 1.000000 R . .
C94 C 0.6751(7) 0.4263(3) 0.6634(2) 0.0384(18) Uani 1.000000 . . .
C95 C 0.6083(8) 0.3912(3) 0.6462(3) 0.048(2) Uani 1.000000 . . .
H95 H 0.5449(8) 0.3862(3) 0.6549(3) 0.057(3) Uiso 1.000000 R . .
C96 C 0.6360(8) 0.3638(4) 0.6161(3) 0.056(3) Uani 1.000000 . . .
H96 H 0.5908(8) 0.3401(4) 0.6043(3) 0.067(3) Uiso 1.000000 R . .
C97 C 0.7279(9) 0.3705(4) 0.6031(3) 0.054(2) Uani 1.000000 . . .
H97 H 0.7450(9) 0.3523(4) 0.5822(3) 0.065(3) Uiso 1.000000 R . .
C98 C 0.7943(10) 0.4033(4) 0.6204(3) 0.061(3) Uani 1.000000 . . .
H98 H 0.8589(10) 0.4065(4) 0.6122(3) 0.073(3) Uiso 1.000000 R . .
C99 C 0.7687(8) 0.4319(4) 0.6496(3) 0.050(2) Uani 1.000000 . . .
H99 H 0.8147(8) 0.4558(4) 0.6606(3) 0.060(3) Uiso 1.000000 R . .
C100 C 0.7576(8) 0.4799(3) 0.7272(2) 0.045(2) Uani 1.000000 . . .
C101 C 0.7969(10) 0.5293(4) 0.7275(3) 0.065(3) Uani 1.000000 . . .
H101 H 0.7652(10) 0.5552(4) 0.7127(3) 0.078(4) Uiso 1.000000 R . .
C102 C 0.8815(11) 0.5396(5) 0.7494(4) 0.079(4) Uani 1.000000 . . .
H102 H 0.9078(11) 0.5731(5) 0.7504(4) 0.095(5) Uiso 1.000000 R . .
C103 C 0.9292(10) 0.5008(5) 0.7702(3) 0.073(3) Uani 1.000000 . . .
H103 H 0.9888(10) 0.5078(5) 0.7850(3) 0.088(4) Uiso 1.000000 R . .
C104 C 0.8899(9) 0.4526(4) 0.7694(3) 0.066(3) Uani 1.000000 . . .
H104 H 0.9226(9) 0.4262(4) 0.7833(3) 0.079(4) Uiso 1.000000 R . .
C105 C 0.8029(8) 0.4427(4) 0.7482(3) 0.053(2) Uani 1.000000 . . .
H105 H 0.7744(8) 0.4097(4) 0.7483(3) 0.063(3) Uiso 1.000000 R . .
N1 N 0.5626(5) 0.5310(2) 0.6292(2) 0.0377(15) Uani 1.000000 . . .
N2 N 0.5660(5) 0.6693(2) 0.5537(2) 0.0387(16) Uani 1.000000 . . .
N3 N 0.4216(6) 0.6859(3) 0.6573(2) 0.0409(17) Uani 1.000000 . . .
P1 P 0.81836(15) 0.57362(7) 0.53219(5) 0.0302(4) Uani 1.000000 . . .
P2 P 0.75115(15) 0.68437(7) 0.51126(6) 0.0325(4) Uani 1.000000 . . .
P3 P 0.49784(17) 0.84080(7) 0.62688(6) 0.0365(5) Uani 1.000000 . . .
P4 P 0.41682(16) 0.79531(7) 0.69583(6) 0.0336(4) Uani 1.000000 . . .
P5 P 0.5055(2) 0.52844(8) 0.74491(6) 0.0430(5) Uani 1.000000 . . .
P6 P 0.64108(18) 0.46712(7) 0.69985(6) 0.0387(5) Uani 1.000000 . . .
Br1 Br 0.45727(7) 0.43349(3) 0.54709(3) 0.0453(2) Uani 1.000000 . . .
Br2 Br 0.30464(8) 0.71367(4) 0.49769(3) 0.0496(2) Uani 1.000000 . . .
Br3 Br 0.15553(8) 0.60982(4) 0.63563(4) 0.0649(3) Uani 1.000000 . . .
Pd1 Pd 0.68495(4) 0.622050(18) 0.544452(15) 0.02839(13) Uani 1.000000 . . .
Pd2 Pd 0.46761(4) 0.759168(19) 0.644175(16) 0.03068(14) Uani 1.000000 . . .
Pd3 Pd 0.54355(5) 0.53635(2) 0.684879(16) 0.03460(15) Uani 1.000000 . . .
Sb1 Sb 0.82040(5) 0.68419(2) 0.685711(18) 0.04822(17) Uani 1.000000 . . .
F1 F 0.7611(5) 0.6241(2) 0.6668(2) 0.0743(19) Uani 1.000000 . . .
F2 F 0.7456(6) 0.6779(3) 0.7254(2) 0.085(2) Uani 1.000000 . . .
F3 F 0.7168(6) 0.7203(3) 0.6604(2) 0.0780(19) Uani 1.000000 . . .
F4 F 0.8756(6) 0.7434(3) 0.7046(2) 0.088(2) Uani 1.000000 . . .
F5 F 0.9235(5) 0.6457(3) 0.7094(2) 0.0756(19) Uani 1.000000 . . .
F6 F 0.8934(7) 0.6891(4) 0.6449(2) 0.097(3) Uani 1.000000 . . .
Sb2 Sb 0.23709(5) 0.40693(2) 0.664697(18) 0.04864(17) Uani 1.000000 . . .
F7 F 0.2430(8) 0.3369(3) 0.6701(3) 0.113(3) Uani 1.000000 . . .
F8 F 0.3727(6) 0.4105(5) 0.6594(3) 0.126(4) Uani 1.000000 . . .
F9 F 0.2605(8) 0.4143(3) 0.7151(2) 0.101(3) Uani 1.000000 . . .
F10 F 0.2281(6) 0.4771(2) 0.65814(18) 0.0708(18) Uani 1.000000 . . .
F11 F 0.2097(8) 0.3996(3) 0.6146(2) 0.101(3) Uani 1.000000 . . .
F12 F 0.1009(6) 0.4064(4) 0.6701(3) 0.109(3) Uani 1.000000 . . .
Sb3 Sb 0.5374(3) 0.91001(10) 0.39278(8) 0.0822(7) Uani 0.686(8) D U 1
F13 F 0.5758(16) 0.8446(6) 0.3758(5) 0.145(4) Uani 0.686(8) D U 1
F14 F 0.4233(14) 0.8831(8) 0.3995(5) 0.152(4) Uani 0.686(8) D U 1
F15 F 0.5117(15) 0.9285(6) 0.3442(4) 0.126(4) Uani 0.686(8) D U 1
F16 F 0.6743(13) 0.9269(7) 0.3829(4) 0.134(4) Uani 0.686(8) D U 1
F17 F 0.5332(16) 0.9732(6) 0.4121(5) 0.145(5) Uani 0.686(8) D U 1
F18 F 0.5811(15) 0.8868(7) 0.4389(4) 0.128(4) Uani 0.686(8) D U 1
Sb3B Sb 0.5663(10) 0.9076(4) 0.3982(3) 0.143(3) Uani 0.314(8) D U 2
F13B F 0.472(3) 0.8520(11) 0.3837(9) 0.127(5) Uani 0.314(8) D U 2
F14B F 0.456(3) 0.9193(14) 0.4255(9) 0.143(6) Uani 0.314(8) D U 2
F15B F 0.483(3) 0.9434(13) 0.3609(9) 0.129(6) Uani 0.314(8) D U 2
F16B F 0.633(3) 0.8839(13) 0.3601(8) 0.135(5) Uani 0.314(8) D U 2
F17B F 0.629(3) 0.9660(11) 0.4041(9) 0.132(5) Uani 0.314(8) D U 2
F18B F 0.629(3) 0.8747(14) 0.4354(8) 0.126(6) Uani 0.314(8) D U 2
C106 C 0.1261(12) 0.7641(7) 0.5683(5) 0.096(3) Uani 1.000000 . U .
C107 C 0.0801(13) 0.7158(8) 0.5685(5) 0.107(4) Uani 1.000000 . U .
H10a H 0.130(2) 0.6893(8) 0.566(4) 0.160(6) Uiso 1.000000 GR . .
H10b H 0.051(9) 0.711(2) 0.5918(16) 0.160(6) Uiso 1.000000 GR . .
H10c H 0.028(7) 0.714(2) 0.548(2) 0.160(6) Uiso 1.000000 GR . .
C108 C 0.0927(13) 0.7965(8) 0.5359(5) 0.108(4) Uani 1.000000 . U .
H10d H 0.104(10) 0.8324(8) 0.5421(14) 0.162(6) Uiso 1.000000 GR . .
H10e H 0.130(8) 0.787(4) 0.5151(12) 0.162(6) Uiso 1.000000 GR . .
H10f H 0.022(3) 0.791(4) 0.529(2) 0.162(6) Uiso 1.000000 GR . .
O1 O 0.1918(8) 0.7789(5) 0.5914(3) 0.095(3) Uani 1.000000 . U .
C109 C 0.5360(13) 0.2403(6) 0.6934(4) 0.081(4) Uani 1.000000 . . .
C110 C 0.4388(16) 0.2616(9) 0.6896(5) 0.123(7) Uani 1.000000 . . .
H11a H 0.442(2) 0.296(2) 0.679(4) 0.185(10) Uiso 1.000000 GR . .
H11b H 0.395(3) 0.240(3) 0.674(4) 0.185(10) Uiso 1.000000 GR . .
H11c H 0.413(5) 0.264(6) 0.7137(7) 0.185(10) Uiso 1.000000 GR . .
C111 C 0.5450(18) 0.1855(7) 0.7050(5) 0.129(8) Uani 1.000000 . . .
H11d H 0.604(7) 0.1704(19) 0.695(4) 0.193(12) Uiso 1.000000 GR . .
H11e H 0.551(13) 0.1835(8) 0.7318(5) 0.193(12) Uiso 1.000000 GR . .
H11f H 0.486(6) 0.1668(15) 0.695(4) 0.193(12) Uiso 1.000000 GR . .
O2 O 0.6072(11) 0.2654(7) 0.6854(5) 0.152(6) Uani 1.000000 . . .
C112 C 0.206(2) 0.7856(13) 0.4165(7) 0.151(8) Uani 0.86(2) . U .
C113 C 0.261(2) 0.7746(12) 0.3837(8) 0.165(8) Uani 0.86(2) . U .
C114 C 0.196(2) 0.8410(12) 0.4253(7) 0.160(8) Uani 0.86(2) . U .
H11j H 0.162(16) 0.859(2) 0.404(3) 0.240(12) Uiso 0.86(2) GR . .
H11k H 0.157(15) 0.8448(13) 0.447(4) 0.240(12) Uiso 0.86(2) GR . .
H11l H 0.262(2) 0.856(2) 0.431(7) 0.240(12) Uiso 0.86(2) GR . .
O3 O 0.1756(11) 0.7563(8) 0.4361(4) 0.154(7) Uani 0.86(2) . U .
H11g H 0.278(2) 0.8066(12) 0.3721(8) 0.248(12) Uiso 0.86(2) R . .
H11h H 0.322(2) 0.7559(12) 0.3913(8) 0.248(12) Uiso 0.86(2) R . .
H11i H 0.219(2) 0.7540(12) 0.3662(8) 0.248(12) Uiso 0.86(2) R . .


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
C1 C2 1.369(10) . ?
C1 C5 1.335(10) . ?
C1 Pd1 2.110(6) . ?
C2 H2 0.9500 . ?
C2 N1 1.373(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(11) . ?
C3 N1 1.359(10) . ?
C4 C5 1.408(9) . ?
C4 Br1 1.886(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(10) . ?
C6 C11 1.411(11) . ?
C6 P1 1.816(7) . ?
C7 C8 1.410(10) . ?
C7 P2 1.828(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(10) . ?
C12 C17 1.404(12) . ?
C12 P1 1.813(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(11) . ?
C18 C23 1.408(11) . ?
C18 P1 1.809(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(13) . ?
C24 C29 1.395(11) . ?
C24 P2 1.809(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(14) . ?
C30 C35 1.396(12) . ?
C30 P2 1.808(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.363(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.352(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.412(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.348(10) . ?
C36 C40 1.349(12) . ?
C36 Pd2 2.101(7) . ?
C37 H37 0.9500 . ?
C37 N2 1.376(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(11) . ?
C38 N2 1.349(11) . ?
C39 C40 1.388(11) . ?
C39 Br2 1.886(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(12) . ?
C41 C46 1.388(11) . ?
C41 P3 1.825(8) . ?
C42 C43 1.408(11) . ?
C42 P4 1.811(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.364(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(12) . ?
C47 C52 1.370(15) . ?
C47 P3 1.799(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.366(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.355(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(18) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(16) . ?
C53 C58 1.396(16) . ?
C53 P3 1.811(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.36(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.421(18) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(14) . ?
C59 C64 1.398(14) . ?
C59 P4 1.794(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.399(14) . ?
C61 H61 0.9500 . ?
C61 C62 1.33(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.40(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.404(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.388(12) . ?
C65 C70 1.395(13) . ?
C65 P4 1.796(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(17) . ?
C68 H68 0.9500 . ?
C68 C69 1.344(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.360(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.371(10) . ?
C71 C75 1.353(12) . ?
C71 Pd3 2.092(7) . ?
C72 H72 0.9500 . ?
C72 N3 1.360(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(11) . ?
C73 N3 1.362(11) . ?
C74 C75 1.383(13) . ?
C74 Br3 1.903(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.405(12) . ?
C76 C81 1.399(11) . ?
C76 P5 1.824(8) . ?
C77 C78 1.397(11) . ?
C77 P6 1.811(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.381(13) . ?
C79 H79 0.9500 . ?
C79 C80 1.403(15) . ?
C80 H80 0.9500 . ?
C80 C81 1.395(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.357(16) . ?
C82 C87 1.384(15) . ?
C82 P5 1.824(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(17) . ?
C84 H84 0.9500 . ?
C84 C85 1.40(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.37(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.41(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.383(14) . ?
C88 C93 1.319(17) . ?
C88 P5 1.808(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.398(18) . ?
C90 H90 0.9500 . ?
C90 C91 1.37(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.36(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.41(2) . ?
C93 H93 0.9500 . ?
C94 C95 1.402(13) . ?
C94 C99 1.409(13) . ?
C94 P6 1.803(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.392(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.377(15) . ?
C97 H97 0.9500 . ?
C97 C98 1.362(15) . ?
C98 H98 0.9500 . ?
C98 C99 1.373(13) . ?
C99 H99 0.9500 . ?
C100 C101 1.402(13) . ?
C100 C105 1.359(14) . ?
C100 P6 1.828(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.367(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.398(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.374(17) . ?
C104 H104 0.9500 . ?
C104 C105 1.378(16) . ?
C105 H105 0.9500 . ?
N1 Pd3 2.079(7) . ?
N2 Pd1 2.082(7) . ?
N3 Pd2 2.092(7) . ?
P1 Pd1 2.2825(18) . ?
P2 Pd1 2.2679(18) . ?
P3 Pd2 2.285(2) . ?
P4 Pd2 2.2727(19) . ?
P5 Pd3 2.307(2) . ?
P6 Pd3 2.288(2) . ?
Sb1 F1 1.878(7) . ?
Sb1 F2 1.844(7) . ?
Sb1 F3 1.872(8) . ?
Sb1 F4 1.838(7) . ?
Sb1 F5 1.876(7) . ?
Sb1 F6 1.861(8) . ?
Sb2 F7 1.854(8) . ?
Sb2 F8 1.861(8) . ?
Sb2 F9 1.858(8) . ?
Sb2 F10 1.865(6) . ?
Sb2 F11 1.850(8) . ?
Sb2 F12 1.868(8) . ?
Sb3 F13 1.915(16) . ?
Sb3 F14 1.734(16) . ?
Sb3 F15 1.849(14) . ?
Sb3 F16 1.965(16) . ?
Sb3 F17 1.808(16) . ?
Sb3 F18 1.846(14) . ?
Sb3B F13B 1.98(2) . ?
Sb3B F14B 1.88(3) . ?
Sb3B F15B 1.94(3) . ?
Sb3B F16B 1.83(3) . ?
Sb3B F17B 1.76(2) . ?
Sb3B F18B 1.77(3) . ?
C106 C107 1.42(2) . ?
C106 C108 1.50(2) . ?
C106 O1 1.238(19) . ?
C107 H10a 0.9800 . ?
C107 H10b 0.9800 . ?
C107 H10c 0.9800 . ?
C108 H10d 0.9800 . ?
C108 H10e 0.9800 . ?
C108 H10f 0.9800 . ?
C109 C110 1.42(2) . ?
C109 C111 1.51(2) . ?
C109 O2 1.221(18) . ?
C110 H11a 0.9800 . ?
C110 H11b 0.9800 . ?
C110 H11c 0.9800 . ?
C111 H11d 0.9800 . ?
C111 H11e 0.9800 . ?
C111 H11f 0.9800 . ?
C112 C113 1.49(4) . ?
C112 C114 1.50(4) . ?
C112 O3 1.15(2) . ?
C113 H11g 0.9800 . ?
C113 H11h 0.9800 . ?
C113 H11i 0.9800 . ?
C114 H11j 0.9800 . ?
C114 H11k 0.9800 . ?
C114 H11l 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
C5 C1 C2 119.7(6) . . ?
Pd1 C1 C2 120.7(5) . . ?
Pd1 C1 C5 119.4(5) . . ?
H2 C2 C1 118.9(4) . . ?
N1 C2 C1 122.2(7) . . ?
N1 C2 H2 118.9(4) . . ?
C4 C3 H3 119.6(4) . . ?
N1 C3 H3 119.6(4) . . ?
N1 C3 C4 120.8(7) . . ?
C5 C4 C3 119.2(7) . . ?
Br1 C4 C3 120.0(5) . . ?
Br1 C4 C5 120.7(6) . . ?
C4 C5 C1 119.8(7) . . ?
H5 C5 C1 120.1(4) . . ?
H5 C5 C4 120.1(5) . . ?
C11 C6 C7 119.7(7) . . ?
P1 C6 C7 118.4(6) . . ?
P1 C6 C11 121.9(6) . . ?
C8 C7 C6 120.9(7) . . ?
P2 C7 C6 118.6(6) . . ?
P2 C7 C8 120.3(6) . . ?
H8 C8 C7 120.7(5) . . ?
C9 C8 C7 118.7(8) . . ?
C9 C8 H8 120.7(5) . . ?
H9 C9 C8 120.1(5) . . ?
C10 C9 C8 119.9(8) . . ?
C10 C9 H9 120.1(5) . . ?
H10 C10 C9 119.0(5) . . ?
C11 C10 C9 121.9(8) . . ?
C11 C10 H10 119.0(5) . . ?
C10 C11 C6 118.9(8) . . ?
H11 C11 C6 120.5(5) . . ?
H11 C11 C10 120.5(5) . . ?
C17 C12 C13 119.0(8) . . ?
P1 C12 C13 119.2(6) . . ?
P1 C12 C17 121.6(6) . . ?
H13 C13 C12 120.1(5) . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.1(5) . . ?
H14 C14 C13 120.2(5) . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.2(5) . . ?
H15 C15 C14 119.6(5) . . ?
C16 C15 C14 120.9(9) . . ?
C16 C15 H15 119.6(6) . . ?
H16 C16 C15 119.9(6) . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9(6) . . ?
C16 C17 C12 120.6(8) . . ?
H17 C17 C12 119.7(5) . . ?
H17 C17 C16 119.7(6) . . ?
C23 C18 C19 118.4(8) . . ?
P1 C18 C19 123.3(6) . . ?
P1 C18 C23 118.3(6) . . ?
H19 C19 C18 119.3(5) . . ?
C20 C19 C18 121.4(8) . . ?
C20 C19 H19 119.3(5) . . ?
H20 C20 C19 120.1(5) . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1(5) . . ?
H21 C21 C20 119.8(5) . . ?
C22 C21 C20 120.4(9) . . ?
C22 C21 H21 119.8(6) . . ?
H22 C22 C21 120.3(6) . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 H22 120.3(5) . . ?
C22 C23 C18 120.5(8) . . ?
H23 C23 C18 119.8(5) . . ?
H23 C23 C22 119.8(5) . . ?
C29 C24 C25 120.1(9) . . ?
P2 C24 C25 121.3(7) . . ?
P2 C24 C29 118.5(7) . . ?
H25 C25 C24 120.7(5) . . ?
C26 C25 C24 118.6(9) . . ?
C26 C25 H25 120.7(6) . . ?
H26 C26 C25 119.3(6) . . ?
C27 C26 C25 121.4(11) . . ?
C27 C26 H26 119.3(8) . . ?
H27 C27 C26 120.2(8) . . ?
C28 C27 C26 119.6(11) . . ?
C28 C27 H27 120.2(7) . . ?
H28 C28 C27 120.1(7) . . ?
C29 C28 C27 119.8(10) . . ?
C29 C28 H28 120.1(6) . . ?
C28 C29 C24 120.5(10) . . ?
H29 C29 C24 119.7(6) . . ?
H29 C29 C28 119.7(6) . . ?
C35 C30 C31 118.7(9) . . ?
P2 C30 C31 119.7(7) . . ?
P2 C30 C35 121.5(8) . . ?
H31 C31 C30 120.0(5) . . ?
C32 C31 C30 120.1(10) . . ?
C32 C31 H31 120.0(7) . . ?
H32 C32 C31 119.3(7) . . ?
C33 C32 C31 121.4(12) . . ?
C33 C32 H32 119.3(7) . . ?
H33 C33 C32 119.9(7) . . ?
C34 C33 C32 120.2(11) . . ?
C34 C33 H33 119.9(7) . . ?
H34 C34 C33 120.0(7) . . ?
C35 C34 C33 120.0(11) . . ?
C35 C34 H34 120.0(7) . . ?
C34 C35 C30 119.6(11) . . ?
H35 C35 C30 120.2(6) . . ?
H35 C35 C34 120.2(7) . . ?
C40 C36 C37 118.4(7) . . ?
Pd2 C36 C37 124.4(6) . . ?
Pd2 C36 C40 115.9(5) . . ?
H37 C37 C36 118.5(5) . . ?
N2 C37 C36 123.0(8) . . ?
N2 C37 H37 118.5(5) . . ?
C39 C38 H38 119.9(5) . . ?
N2 C38 H38 119.9(4) . . ?
N2 C38 C39 120.3(8) . . ?
C40 C39 C38 119.3(8) . . ?
Br2 C39 C38 120.2(6) . . ?
Br2 C39 C40 120.4(6) . . ?
C39 C40 C36 120.6(7) . . ?
H40 C40 C36 119.7(4) . . ?
H40 C40 C39 119.7(5) . . ?
C46 C41 C42 120.3(8) . . ?
P3 C41 C42 116.9(6) . . ?
P3 C41 C46 122.6(7) . . ?
C43 C42 C41 118.9(8) . . ?
P4 C42 C41 118.3(6) . . ?
P4 C42 C43 122.8(7) . . ?
H43 C43 C42 120.0(5) . . ?
C44 C43 C42 120.0(8) . . ?
C44 C43 H43 120.0(5) . . ?
H44 C44 C43 120.0(5) . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44 120.0(5) . . ?
H45 C45 C44 119.4(5) . . ?
C46 C45 C44 121.2(8) . . ?
C46 C45 H45 119.4(5) . . ?
C45 C46 C41 119.5(9) . . ?
H46 C46 C41 120.3(5) . . ?
H46 C46 C45 120.3(5) . . ?
C52 C47 C48 118.0(9) . . ?
P3 C47 C48 120.3(8) . . ?
P3 C47 C52 121.4(7) . . ?
H48 C48 C47 119.3(6) . . ?
C49 C48 C47 121.5(10) . . ?
C49 C48 H48 119.3(7) . . ?
H49 C49 C48 119.8(7) . . ?
C50 C49 C48 120.3(11) . . ?
C50 C49 H49 119.8(7) . . ?
H50 C50 C49 120.3(7) . . ?
C51 C50 C49 119.4(11) . . ?
C51 C50 H50 120.3(8) . . ?
H51 C51 C50 119.6(8) . . ?
C52 C51 C50 120.8(12) . . ?
C52 C51 H51 119.6(7) . . ?
C51 C52 C47 119.9(11) . . ?
H52 C52 C47 120.1(6) . . ?
H52 C52 C51 120.1(7) . . ?
C58 C53 C54 121.2(11) . . ?
P3 C53 C54 118.6(8) . . ?
P3 C53 C58 120.2(9) . . ?
H54 C54 C53 120.3(6) . . ?
C55 C54 C53 119.5(12) . . ?
C55 C54 H54 120.3(8) . . ?
H55 C55 C54 120.2(8) . . ?
C56 C55 C54 119.7(14) . . ?
C56 C55 H55 120.2(9) . . ?
H56 C56 C55 119.2(9) . . ?
C57 C56 C55 121.6(13) . . ?
C57 C56 H56 119.2(8) . . ?
H57 C57 C56 119.7(8) . . ?
C58 C57 C56 120.6(14) . . ?
C58 C57 H57 119.7(10) . . ?
C57 C58 C53 117.4(14) . . ?
H58 C58 C53 121.3(7) . . ?
H58 C58 C57 121.3(10) . . ?
C64 C59 C60 120.1(10) . . ?
P4 C59 C60 120.2(7) . . ?
P4 C59 C64 118.6(9) . . ?
H60 C60 C59 119.3(5) . . ?
C61 C60 C59 121.4(11) . . ?
C61 C60 H60 119.3(8) . . ?
H61 C61 C60 120.3(8) . . ?
C62 C61 C60 119.4(14) . . ?
C62 C61 H61 120.3(9) . . ?
H62 C62 C61 119.7(9) . . ?
C63 C62 C61 120.5(13) . . ?
C63 C62 H62 119.7(8) . . ?
H63 C63 C62 119.5(8) . . ?
C64 C63 C62 121.0(13) . . ?
C64 C63 H63 119.5(9) . . ?
C63 C64 C59 117.4(14) . . ?
H64 C64 C59 121.3(7) . . ?
H64 C64 C63 121.3(9) . . ?
C70 C65 C66 116.3(10) . . ?
P4 C65 C66 123.2(8) . . ?
P4 C65 C70 120.4(7) . . ?
H66 C66 C65 119.0(6) . . ?
C67 C66 C65 122.1(10) . . ?
C67 C66 H66 119.0(6) . . ?
H67 C67 C66 120.5(6) . . ?
C68 C67 C66 119.0(10) . . ?
C68 C67 H67 120.5(7) . . ?
H68 C68 C67 120.0(7) . . ?
C69 C68 C67 119.9(11) . . ?
C69 C68 H68 120.0(7) . . ?
H69 C69 C68 119.5(7) . . ?
C70 C69 C68 121.0(11) . . ?
C70 C69 H69 119.5(6) . . ?
C69 C70 C65 121.7(10) . . ?
H70 C70 C65 119.2(6) . . ?
H70 C70 C69 119.2(6) . . ?
C75 C71 C72 118.9(7) . . ?
Pd3 C71 C72 123.5(6) . . ?
Pd3 C71 C75 117.0(5) . . ?
H72 C72 C71 118.7(5) . . ?
N3 C72 C71 122.5(7) . . ?
N3 C72 H72 118.7(4) . . ?
C74 C73 H73 120.7(5) . . ?
N3 C73 H73 120.7(5) . . ?
N3 C73 C74 118.6(8) . . ?
C75 C74 C73 121.4(8) . . ?
Br3 C74 C73 121.1(7) . . ?
Br3 C74 C75 117.5(6) . . ?
C74 C75 C71 119.1(7) . . ?
H75 C75 C71 120.4(5) . . ?
H75 C75 C74 120.4(5) . . ?
C81 C76 C77 120.6(8) . . ?
P5 C76 C77 117.5(6) . . ?
P5 C76 C81 121.8(7) . . ?
C78 C77 C76 119.4(8) . . ?
P6 C77 C76 115.4(6) . . ?
P6 C77 C78 125.1(7) . . ?
H78 C78 C77 120.0(5) . . ?
C79 C78 C77 120.1(9) . . ?
C79 C78 H78 120.0(6) . . ?
H79 C79 C78 119.6(6) . . ?
C80 C79 C78 120.7(9) . . ?
C80 C79 H79 119.6(5) . . ?
H80 C80 C79 120.0(5) . . ?
C81 C80 C79 119.9(8) . . ?
C81 C80 H80 120.0(6) . . ?
C80 C81 C76 119.1(9) . . ?
H81 C81 C76 120.4(6) . . ?
H81 C81 C80 120.4(6) . . ?
C87 C82 C83 119.0(11) . . ?
P5 C82 C83 118.6(8) . . ?
P5 C82 C87 122.3(10) . . ?
H83 C83 C82 118.8(6) . . ?
C84 C83 C82 122.4(12) . . ?
C84 C83 H83 118.8(8) . . ?
H84 C84 C83 120.4(8) . . ?
C85 C84 C83 119.2(14) . . ?
C85 C84 H84 120.4(10) . . ?
H85 C85 C84 120.8(10) . . ?
C86 C85 C84 118.5(13) . . ?
C86 C85 H85 120.8(9) . . ?
H86 C86 C85 119.2(9) . . ?
C87 C86 C85 121.6(15) . . ?
C87 C86 H86 119.2(11) . . ?
C86 C87 C82 119.3(15) . . ?
H87 C87 C82 120.4(8) . . ?
H87 C87 C86 120.4(11) . . ?
C93 C88 C89 119.8(11) . . ?
P5 C88 C89 116.1(9) . . ?
P5 C88 C93 123.9(8) . . ?
H89 C89 C88 121.6(8) . . ?
C90 C89 C88 116.8(12) . . ?
C90 C89 H89 121.6(8) . . ?
H90 C90 C89 118.5(8) . . ?
C91 C90 C89 122.9(12) . . ?
C91 C90 H90 118.5(8) . . ?
H91 C91 C90 120.5(8) . . ?
C92 C91 C90 119.0(14) . . ?
C92 C91 H91 120.5(10) . . ?
H92 C92 C91 121.2(10) . . ?
C93 C92 C91 117.6(15) . . ?
C93 C92 H92 121.2(9) . . ?
C92 C93 C88 123.7(13) . . ?
H93 C93 C88 118.1(7) . . ?
H93 C93 C92 118.1(9) . . ?
C99 C94 C95 118.2(8) . . ?
P6 C94 C95 122.1(7) . . ?
P6 C94 C99 119.6(7) . . ?
H95 C95 C94 120.3(5) . . ?
C96 C95 C94 119.4(9) . . ?
C96 C95 H95 120.3(6) . . ?
H96 C96 C95 119.5(6) . . ?
C97 C96 C95 120.9(10) . . ?
C97 C96 H96 119.5(6) . . ?
H97 C97 C96 120.0(6) . . ?
C98 C97 C96 120.0(10) . . ?
C98 C97 H97 120.0(6) . . ?
H98 C98 C97 119.7(6) . . ?
C99 C98 C97 120.6(10) . . ?
C99 C98 H98 119.7(7) . . ?
C98 C99 C94 120.8(10) . . ?
H99 C99 C94 119.6(5) . . ?
H99 C99 C98 119.6(7) . . ?
C105 C100 C101 120.7(10) . . ?
P6 C100 C101 118.9(8) . . ?
P6 C100 C105 120.3(7) . . ?
H101 C101 C100 120.5(7) . . ?
C102 C101 C100 119.0(11) . . ?
C102 C101 H101 120.5(7) . . ?
H102 C102 C101 120.0(7) . . ?
C103 C102 C101 120.1(12) . . ?
C103 C102 H102 120.0(7) . . ?
H103 C103 C102 120.0(7) . . ?
C104 C103 C102 119.9(12) . . ?
C104 C103 H103 120.0(8) . . ?
H104 C104 C103 120.0(8) . . ?
C105 C104 C103 119.9(11) . . ?
C105 C104 H104 120.0(7) . . ?
C104 C105 C100 120.3(10) . . ?
H105 C105 C100 119.9(6) . . ?
H105 C105 C104 119.9(6) . . ?
C3 N1 C2 118.2(7) . . ?
Pd3 N1 C2 124.0(5) . . ?
Pd3 N1 C3 117.4(5) . . ?
C38 N2 C37 118.3(7) . . ?
Pd1 N2 C37 121.4(6) . . ?
Pd1 N2 C38 120.3(5) . . ?
C73 N3 C72 119.3(7) . . ?
Pd2 N3 C72 125.7(5) . . ?
Pd2 N3 C73 114.0(6) . . ?
C12 P1 C6 104.7(3) . . ?
C18 P1 C6 108.1(4) . . ?
C18 P1 C12 106.0(4) . . ?
Pd1 P1 C6 107.6(2) . . ?
Pd1 P1 C12 114.4(3) . . ?
Pd1 P1 C18 115.5(2) . . ?
C24 P2 C7 107.7(4) . . ?
C30 P2 C7 105.3(4) . . ?
C30 P2 C24 105.4(4) . . ?
Pd1 P2 C7 107.7(2) . . ?
Pd1 P2 C24 113.4(3) . . ?
Pd1 P2 C30 116.7(3) . . ?
C47 P3 C41 107.5(4) . . ?
C53 P3 C41 104.5(4) . . ?
C53 P3 C47 106.3(5) . . ?
Pd2 P3 C41 106.0(3) . . ?
Pd2 P3 C47 113.9(3) . . ?
Pd2 P3 C53 117.9(4) . . ?
C59 P4 C42 105.9(4) . . ?
C65 P4 C42 106.3(4) . . ?
C65 P4 C59 109.1(4) . . ?
Pd2 P4 C42 106.2(3) . . ?
Pd2 P4 C59 110.7(3) . . ?
Pd2 P4 C65 118.0(3) . . ?
C82 P5 C76 104.3(4) . . ?
C88 P5 C76 107.9(4) . . ?
C88 P5 C82 105.1(5) . . ?
Pd3 P5 C76 103.2(3) . . ?
Pd3 P5 C82 120.3(3) . . ?
Pd3 P5 C88 114.9(3) . . ?
C94 P6 C77 109.3(4) . . ?
C100 P6 C77 103.4(4) . . ?
C100 P6 C94 104.8(4) . . ?
Pd3 P6 C77 104.0(3) . . ?
Pd3 P6 C94 118.3(3) . . ?
Pd3 P6 C100 116.0(3) . . ?
N2 Pd1 C1 88.6(3) . . ?
P1 Pd1 C1 94.50(18) . . ?
P1 Pd1 N2 176.84(19) . . ?
P2 Pd1 C1 176.6(2) . . ?
P2 Pd1 N2 90.03(19) . . ?
P2 Pd1 P1 86.83(7) . . ?
N3 Pd2 C36 84.4(3) . . ?
P3 Pd2 C36 94.90(19) . . ?
P3 Pd2 N3 172.8(2) . . ?
P4 Pd2 C36 169.7(2) . . ?
P4 Pd2 N3 94.48(19) . . ?
P4 Pd2 P3 84.88(7) . . ?
N1 Pd3 C71 86.9(3) . . ?
P5 Pd3 C71 96.5(2) . . ?
P5 Pd3 N1 169.29(19) . . ?
P6 Pd3 C71 177.8(2) . . ?
P6 Pd3 N1 93.8(2) . . ?
P6 Pd3 P5 82.49(8) . . ?
F2 Sb1 F1 88.3(4) . . ?
F3 Sb1 F1 88.0(3) . . ?
F3 Sb1 F2 89.9(4) . . ?
F4 Sb1 F1 178.6(3) . . ?
F4 Sb1 F2 90.6(4) . . ?
F4 Sb1 F3 91.1(3) . . ?
F5 Sb1 F1 89.7(3) . . ?
F5 Sb1 F2 91.3(4) . . ?
F5 Sb1 F3 177.4(3) . . ?
F5 Sb1 F4 91.2(3) . . ?
F6 Sb1 F1 90.1(4) . . ?
F6 Sb1 F2 178.3(4) . . ?
F6 Sb1 F3 89.6(4) . . ?
F6 Sb1 F4 91.0(4) . . ?
F6 Sb1 F5 89.2(4) . . ?
F8 Sb2 F7 91.5(5) . . ?
F9 Sb2 F7 89.8(4) . . ?
F9 Sb2 F8 90.5(5) . . ?
F10 Sb2 F7 178.3(4) . . ?
F10 Sb2 F8 89.5(4) . . ?
F10 Sb2 F9 91.6(3) . . ?
F11 Sb2 F7 90.3(4) . . ?
F11 Sb2 F8 91.2(5) . . ?
F11 Sb2 F9 178.3(4) . . ?
F11 Sb2 F10 88.3(3) . . ?
F12 Sb2 F7 90.9(4) . . ?
F12 Sb2 F8 177.5(5) . . ?
F12 Sb2 F9 89.1(5) . . ?
F12 Sb2 F10 88.1(4) . . ?
F12 Sb2 F11 89.2(5) . . ?
F14 Sb3 F13 87.0(9) . . ?
F15 Sb3 F13 87.7(8) . . ?
F15 Sb3 F14 98.4(9) . . ?
F16 Sb3 F13 81.9(8) . . ?
F16 Sb3 F14 168.8(10) . . ?
F16 Sb3 F15 82.4(7) . . ?
F17 Sb3 F13 166.0(9) . . ?
F17 Sb3 F14 105.2(10) . . ?
F17 Sb3 F15 97.2(8) . . ?
F17 Sb3 F16 85.7(8) . . ?
F18 Sb3 F13 85.7(8) . . ?
F18 Sb3 F14 87.4(9) . . ?
F18 Sb3 F15 170.9(9) . . ?
F18 Sb3 F16 90.5(8) . . ?
F18 Sb3 F17 87.9(8) . . ?
F14B Sb3B F13B 75.2(15) . . ?
F15B Sb3B F13B 81.1(14) . . ?
F15B Sb3B F14B 81.7(16) . . ?
F16B Sb3B F13B 83.7(15) . . ?
F16B Sb3B F14B 156.7(18) . . ?
F16B Sb3B F15B 85.5(15) . . ?
F17B Sb3B F13B 165.8(17) . . ?
F17B Sb3B F14B 100.8(18) . . ?
F17B Sb3B F15B 84.8(15) . . ?
F17B Sb3B F16B 97.3(16) . . ?
F18B Sb3B F13B 96.0(16) . . ?
F18B Sb3B F14B 91.3(16) . . ?
F18B Sb3B F15B 172.9(18) . . ?
F18B Sb3B F16B 100.8(17) . . ?
F18B Sb3B F17B 97.7(17) . . ?
C108 C106 C107 114.2(16) . . ?
O1 C106 C107 124.6(17) . . ?
O1 C106 C108 121.1(18) . . ?
H10a C107 C106 109.5 . . ?
H10b C107 C106 109.5 . . ?
H10b C107 H10a 109.5 . . ?
H10c C107 C106 109.5 . . ?
H10c C107 H10a 109.5 . . ?
H10c C107 H10b 109.5 . . ?
H10d C108 C106 109.5 . . ?
H10e C108 C106 109.5 . . ?
H10e C108 H10d 109.5 . . ?
H10f C108 C106 109.5 . . ?
H10f C108 H10d 109.5 . . ?
H10f C108 H10e 109.5 . . ?
C111 C109 C110 117.2(17) . . ?
O2 C109 C110 120.2(18) . . ?
O2 C109 C111 122.5(18) . . ?
H11a C110 C109 109.5 . . ?
H11b C110 C109 109.5 . . ?
H11b C110 H11a 109.5 . . ?
H11c C110 C109 109.5 . . ?
H11c C110 H11a 109.5 . . ?
H11c C110 H11b 109.5 . . ?
H11d C111 C109 109.5 . . ?
H11e C111 C109 109.5 . . ?
H11e C111 H11d 109.5 . . ?
H11f C111 C109 109.5 . . ?
H11f C111 H11d 109.5 . . ?
H11f C111 H11e 109.5 . . ?
C114 C112 C113 115(2) . . ?
O3 C112 C113 127(4) . . ?
O3 C112 C114 118(3) . . ?
H11g C113 C112 109.5 . . ?
H11h C113 C112 109.5 . . ?
H11h C113 H11g 109.5 . . ?
H11i C113 C112 109.5 . . ?
H11i C113 H11g 109.5 . . ?
H11i C113 H11h 109.5 . . ?
H11j C114 C112 109.5 . . ?
H11k C114 C112 109.5 . . ?
H11k C114 H11j 109.5 . . ?
H11l C114 C112 109.5 . . ?
H11l C114 H11j 109.5 . . ?
H11l C114 H11k 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
C1 C2 N1 C3 -0.1(10) . . . . ?
C1 C2 N1 Pd3 -173.7(6) . . . . ?
C1 C5 C4 C3 1.3(9) . . . . ?
C1 C5 C4 Br1 -175.3(6) . . . . ?
C2 N1 C3 C4 1.2(9) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C6 C11 C10 C9 -1.3(12) . . . . ?
C7 C8 C9 C10 -1.8(11) . . . . ?
C8 C9 C10 C11 2.8(13) . . . . ?
C12 C13 C14 C15 3.9(10) . . . . ?
C12 C17 C16 C15 1.9(11) . . . . ?
C13 C14 C15 C16 -2.1(11) . . . . ?
C14 C15 C16 C17 -0.8(12) . . . . ?
C18 C19 C20 C21 1.4(10) . . . . ?
C18 C23 C22 C21 -2.6(10) . . . . ?
C19 C20 C21 C22 -4.0(11) . . . . ?
C20 C21 C22 C23 4.6(11) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C24 C29 C28 C27 0.0(11) . . . . ?
C25 C26 C27 C28 1.0(13) . . . . ?
C26 C27 C28 C29 -0.9(13) . . . . ?
C30 C31 C32 C33 0.4(12) . . . . ?
C30 C35 C34 C33 0.9(12) . . . . ?
C31 C32 C33 C34 -1.2(15) . . . . ?
C32 C33 C34 C35 0.6(15) . . . . ?
C36 C37 N2 C38 -1.9(8) . . . . ?
C36 C37 N2 Pd1 179.4(5) . . . . ?
C36 C40 C39 C38 0.4(9) . . . . ?
C36 C40 C39 Br2 -175.8(6) . . . . ?
C37 N2 C38 C39 1.0(8) . . . . ?
C41 C42 C43 C44 -3.7(11) . . . . ?
C41 C46 C45 C44 -2.1(13) . . . . ?
C42 C43 C44 C45 1.9(12) . . . . ?
C43 C44 C45 C46 1.0(13) . . . . ?
C47 C48 C49 C50 -2.4(11) . . . . ?
C47 C52 C51 C50 0.6(13) . . . . ?
C48 C49 C50 C51 2.0(13) . . . . ?
C49 C50 C51 C52 -1.2(14) . . . . ?
C53 C54 C55 C56 -2.1(13) . . . . ?
C53 C58 C57 C56 1.9(15) . . . . ?
C54 C55 C56 C57 3.7(15) . . . . ?
C55 C56 C57 C58 -3.6(18) . . . . ?
C59 C60 C61 C62 -5.6(12) . . . . ?
C59 C64 C63 C62 1.8(15) . . . . ?
C60 C61 C62 C63 6.2(15) . . . . ?
C61 C62 C63 C64 -4.5(19) . . . . ?
C65 C66 C67 C68 -0.5(13) . . . . ?
C65 C70 C69 C68 0.8(13) . . . . ?
C66 C67 C68 C69 -0.3(15) . . . . ?
C67 C68 C69 C70 0.2(14) . . . . ?
C71 C72 N3 C73 -0.1(9) . . . . ?
C71 C72 N3 Pd2 -168.3(5) . . . . ?
C71 C75 C74 C73 4.0(10) . . . . ?
C71 C75 C74 Br3 -175.5(6) . . . . ?
C72 N3 C73 C74 0.1(8) . . . . ?
C76 C77 C78 C79 0.1(12) . . . . ?
C76 C81 C80 C79 4.6(13) . . . . ?
C77 C78 C79 C80 0.9(12) . . . . ?
C78 C79 C80 C81 -3.3(14) . . . . ?
C82 C83 C84 C85 -1.3(13) . . . . ?
C82 C87 C86 C85 -4.1(14) . . . . ?
C83 C84 C85 C86 -1.0(14) . . . . ?
C84 C85 C86 C87 3.7(14) . . . . ?
C88 C89 C90 C91 4.0(17) . . . . ?
C88 C93 C92 C91 2(2) . . . . ?
C89 C90 C91 C92 -3(2) . . . . ?
C90 C91 C92 C93 -0(2) . . . . ?
C94 C95 C96 C97 0.2(11) . . . . ?
C94 C99 C98 C97 3.0(12) . . . . ?
C95 C96 C97 C98 1.8(13) . . . . ?
C96 C97 C98 C99 -3.4(13) . . . . ?
C100 C101 C102 C103 1.9(15) . . . . ?
C100 C105 C104 C103 2.4(13) . . . . ?
C101 C102 C103 C104 -1.4(17) . . . . ?
C102 C103 C104 C105 -0.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 526 electrons were 
found in a volume of 2220Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H6O] per Formula Unit 
which account for 512 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.279 0.000 0.500 1109.9 263.4 '8 C3H6O'
2 -0.528 0.500 0.000 1109.9 263.4 '8 C3H6O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Sb3 F13 1 1
Sb3 F14 1 6
Sb3 F15 1 3
Sb3 F16 1 2
Sb3 F17 1 5
Sb3 F18 1 4
F13 F14 1 20
F13 F15 1 12
F13 F16 1 9
F13 F17 1 18
F13 F18 1 14
F14 F15 1 7
F14 F16 1 19
F14 F17 1 16
F14 F18 1 8
F15 F16 1 21
F15 F17 1 17
F15 F18 1 10
F16 F17 1 15
F16 F18 1 11
F17 F18 1 13
Sb3B F13B 1 1
Sb3B F14B 1 6
Sb3B F15B 1 3
Sb3B F16B 1 2
Sb3B F17B 1 5
Sb3B F18B 1 4
F13B F14B 1 20
F13B F15B 1 12
F13B F16B 1 9
F13B F17B 1 18
F13B F18B 1 14
F14B F15B 1 7
F14B F16B 1 19
F14B F17B 1 16
F14B F18B 1 8
F15B F16B 1 21
F15B F17B 1 17
F15B F18B 1 10
F16B F17B 1 15
F16B F18B 1 11
F17B F18B 1 13

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.9476 0.0330 0.0330
2 0.0200 1.8973 0.0682 0.0682
3 0.0200 1.8960 0.0470 0.0470
4 0.0200 1.8076 0.0386 0.0386
5 0.0200 1.7858 0.0224 0.0224
6 0.0200 1.8081 0.0742 0.0742
7 0.0400 2.6079 0.1053 0.1053
8 0.0400 2.5432 0.0683 0.0683
9 0.0400 2.5435 0.0000 0.0000
10 0.0400 3.6942 0.0106 0.0106
11 0.0400 2.7402 0.0315 0.0315
12 0.0400 2.5794 0.0273 0.0273
13 0.0400 2.5987 0.0615 0.0615
14 0.0400 2.6737 0.1157 0.1157
15 0.0400 2.6329 0.0640 0.0640
16 0.0400 2.8127 0.0019 0.0019
17 0.0400 2.6234 0.1197 0.1197
18 0.0400 3.7053 0.0102 0.0102
19 0.0400 3.6582 0.0234 0.0234
20 0.0400 2.4360 0.0780 0.0780
21 0.0400 2.5379 0.0229 0.0229

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C41 C42 0.0050
C41 C46 0.0050
C42 C43 0.0050
C43 C44 0.0050
C44 C45 0.0050
C45 C46 0.0050
Sb3 F13 0.0200
Sb3 F14 0.0200
Sb3 F15 0.0200
Sb3 F16 0.0200
Sb3 F17 0.0200
Sb3 F18 0.0200
Sb3 Sb3B 0.0100
Sb3 F13B 0.0200
Sb3 F14B 0.0200
Sb3 F15B 0.0200
Sb3 F16B 0.0200
Sb3 F17B 0.0200
Sb3 F18B 0.0200
F13 Sb3B 0.0200
F13 F13B 0.0200
F13 F16B 0.0200
F14 Sb3B 0.0200
F14 F13B 0.0200
F14 F14B 0.0200
F15 Sb3B 0.0200
F15 F15B 0.0200
F16 Sb3B 0.0200
F16 F16B 0.0200
F16 F17B 0.0200
F17 Sb3B 0.0200
F17 F17B 0.0200
F18 Sb3B 0.0200
F18 F18B 0.0200
Sb3B F13B 0.0200
Sb3B F14B 0.0200
Sb3B F15B 0.0200
Sb3B F16B 0.0200
Sb3B F17B 0.0200
Sb3B F18B 0.0200
C106 C107 0.0100
C106 C108 0.0100
C106 O1 0.0200
C112 C113 0.0100
C112 C114 0.0100
C112 O3 0.0200

####################################################################### 
# 
# 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_1_OTs_SbF6_2
_database_code_depnum_ccdc_archive 'CCDC 2109903'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;
_audit_creation_date             2021-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_formula_moiety         
'C93 H81 Br3 N3 P6 Pd3, C7 H7 O3 S, 2(F6 Sb), 4(C3 H7 N O), 0.6[C3H7NO], 0.55[C3H7NO], 0.3[H2O]'
_chemical_formula_sum            
'Br3 C115.45 F12 H124.65 N8.15 O8.45 P6 Pd3 S1 Sb2 '
_chemical_formula_weight         3010.042
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd 0.17446 3.99061 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sb -0.01665 5.67272 19.64180 19.04550 5.03710 2.68270 5.30340 0.46070 27.90740
75.28250 4.59090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   16.5257(3)
_cell_length_b                   35.6560(4)
_cell_length_c                   21.5547(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.892(2)
_cell_angle_gamma                90
_cell_volume                     12215.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.15
_cell_measurement_reflns_used    24917
_cell_measurement_theta_min      4.1060
_cell_measurement_theta_max      75.9570
_exptl_absorpt_coefficient_mu    9.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             6026.904
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9711
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74152
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9711
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.62
_diffrn_reflns_theta_min         3.73
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9711
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              44
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                18794
_reflns_number_total             24969
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6591
_refine_diff_density_min         -1.8547
_refine_diff_density_rms         0.2001
_refine_ls_d_res_high            0.7924
_refine_ls_d_res_low             11.8639
_refine_ls_goodness_of_fit_ref   1.0045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    232
_refine_ls_number_parameters     1611
_refine_ls_number_reflns         24969
_refine_ls_number_restraints     608
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.9917
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+6.7098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1657
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Sb1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim Sb1B \\sim F1B
\\sim F2B \\sim F3B \\sim F4B \\sim F5B \\sim F6B: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Sb2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim Sb2B \\sim
F7B \\sim F8B \\sim F9B \\sim F10B \\sim F11B \\sim F12B: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C104 \\sim C105 \\sim C106 \\sim N5 \\sim O5 \\sim C14B \\sim C15B \\sim C16B
\\sim N5B \\sim O5B: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C110 \\sim C111 \\sim C112 \\sim N7 \\sim O7 \\sim C10C \\sim C11C \\sim C12C
\\sim N7C \\sim O7C: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
3. Same fragment restrains
{C104, C105, C106, N5, O5} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C14B, C15B, C16B, N5B, O5B}
{C110, C111, C112, N7, O7} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C10C, C11C, C12C, N7C, O7C}
4. Others
 Sof(Sb1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Sof(Sb2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2)
 Sof(Sb2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15a)=Sof(H15b)=Sof(H15c)=Sof(C16B)=
 Sof(H16a)=Sof(H16b)=Sof(H16c)=Sof(N5B)=Sof(O5B)=1-FVAR(3)
 Sof(C104)=Sof(H104)=Sof(C105)=Sof(H10j)=Sof(H10k)=Sof(H10l)=Sof(C106)=
 Sof(H10m)=Sof(H10n)=Sof(H10o)=Sof(N5)=Sof(O5)=FVAR(3)
 Sof(C10C)=Sof(H10v)=Sof(C11C)=Sof(H11g)=Sof(H11h)=Sof(H11i)=Sof(C12C)=
 Sof(H12a)=Sof(H12b)=Sof(H12c)=Sof(N7C)=Sof(O7C)=1-FVAR(4)
 Sof(C110)=Sof(H110)=Sof(C111)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C112)=
 Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(N7)=Sof(O7)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C37(H37a,H37b), C38(H38a,H38b), C68(H68a,H68b),
 C69(H69a,H69b)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62),
  C64(H64), C65(H65), C67(H67), C71(H71), C72(H72), C73(H73), C74(H74),
 C75(H75), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C84(H84),
  C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92),
 C93(H93), C95(H95), C96(H96), C98(H98), C99(H99), C101(H101), C104(H104),
 C14B(H14B), C107(H107), C110(H110), C10C(H10v)
5.c Idealised Me refined as rotating group:
 C100(H10a,H10b,H10c), C102(H10d,H10e,H10f), C103(H10g,H10h,H10i), C105(H10j,
 H10k,H10l), C106(H10m,H10n,H10o), C15B(H15a,H15b,H15c), C16B(H16a,H16b,H16c),
 C108(H10p,H10q,H10r), C109(H10s,H10t,H10u), C111(H11a,H11b,H11c), C112(H11d,
 H11e,H11f), C11C(H11g,H11h,H11i), C12C(H12a,H12b,H12c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
C1 C 0.5957(3) 0.61625(12) 0.2544(2) 0.0264(9) Uani 1.000000 . . .
C2 C 0.5448(3) 0.62449(13) 0.2933(2) 0.0299(10) Uani 1.000000 . . .
H2 H 0.5689(3) 0.62538(13) 0.3386(2) 0.0359(12) Uiso 1.000000 R . .
C3 C 0.4258(3) 0.63059(14) 0.2039(2) 0.0344(11) Uani 1.000000 . . .
H3 H 0.3675(3) 0.63547(14) 0.1862(2) 0.0413(13) Uiso 1.000000 R . .
C4 C 0.4755(4) 0.62264(15) 0.1643(2) 0.0367(12) Uani 1.000000 . . .
C5 C 0.5601(3) 0.61554(14) 0.1891(3) 0.0343(11) Uani 1.000000 . . .
H5 H 0.5938(3) 0.61013(14) 0.1609(3) 0.0411(13) Uiso 1.000000 R . .
C6 C 0.8107(4) 0.53204(14) 0.2528(3) 0.0400(12) Uani 1.000000 . . .
H6a H 0.8103(4) 0.54121(14) 0.2094(3) 0.0481(15) Uiso 1.000000 R . .
H6b H 0.8152(4) 0.50435(14) 0.2532(3) 0.0481(15) Uiso 1.000000 R . .
C7 C 0.8851(4) 0.54908(14) 0.3040(3) 0.0382(12) Uani 1.000000 . . .
H7a H 0.8923(4) 0.53574(14) 0.3454(3) 0.0459(14) Uiso 1.000000 R . .
H7b H 0.9373(4) 0.54578(14) 0.2904(3) 0.0459(14) Uiso 1.000000 R . .
C8 C 0.6273(4) 0.52946(15) 0.2074(3) 0.0453(14) Uani 1.000000 . . .
C9 C 0.6330(5) 0.5291(3) 0.1433(4) 0.077(2) Uani 1.000000 . . .
H9 H 0.6843(5) 0.5353(3) 0.1338(4) 0.092(3) Uiso 1.000000 R . .
C10 C 0.5623(6) 0.5196(3) 0.0945(4) 0.102(4) Uani 1.000000 . . .
H10 H 0.5657(6) 0.5191(3) 0.0512(4) 0.122(4) Uiso 1.000000 R . .
C11 C 0.4890(6) 0.5112(3) 0.1065(5) 0.088(3) Uani 1.000000 . . .
H11 H 0.4417(6) 0.5048(3) 0.0718(5) 0.106(4) Uiso 1.000000 R . .
C12 C 0.4815(5) 0.5117(2) 0.1678(5) 0.074(2) Uani 1.000000 . . .
H12 H 0.4293(5) 0.5057(2) 0.1759(5) 0.088(3) Uiso 1.000000 R . .
C13 C 0.5522(4) 0.52104(18) 0.2196(4) 0.0585(17) Uani 1.000000 . . .
H13 H 0.5476(4) 0.52151(18) 0.2626(4) 0.070(2) Uiso 1.000000 R . .
C14 C 0.7135(4) 0.51866(15) 0.3422(3) 0.0429(13) Uani 1.000000 . . .
C15 C 0.6981(5) 0.53589(17) 0.3964(3) 0.0531(16) Uani 1.000000 . . .
H15 H 0.6875(5) 0.56209(17) 0.3960(3) 0.0638(19) Uiso 1.000000 R . .
C16 C 0.6983(6) 0.5151(2) 0.4497(4) 0.070(2) Uani 1.000000 . . .
H16 H 0.6876(6) 0.5270(2) 0.4861(4) 0.084(3) Uiso 1.000000 R . .
C17 C 0.7138(6) 0.4773(2) 0.4510(4) 0.072(2) Uani 1.000000 . . .
H17 H 0.7139(6) 0.4630(2) 0.4882(4) 0.086(3) Uiso 1.000000 R . .
C18 C 0.7292(6) 0.4602(2) 0.3984(4) 0.078(2) Uani 1.000000 . . .
H18 H 0.7401(6) 0.4340(2) 0.3995(4) 0.094(3) Uiso 1.000000 R . .
C19 C 0.7291(5) 0.48036(17) 0.3444(4) 0.0645(19) Uani 1.000000 . . .
H19 H 0.7398(5) 0.46811(17) 0.3083(4) 0.077(2) Uiso 1.000000 R . .
C20 C 0.9363(4) 0.60983(14) 0.3948(3) 0.0373(12) Uani 1.000000 . . .
C21 C 0.9057(5) 0.6265(2) 0.4403(3) 0.0580(17) Uani 1.000000 . . .
H21 H 0.8477(5) 0.6325(2) 0.4315(3) 0.070(2) Uiso 1.000000 R . .
C22 C 0.9618(6) 0.6349(3) 0.5009(4) 0.079(2) Uani 1.000000 . . .
H22 H 0.9415(6) 0.6473(3) 0.5326(4) 0.094(3) Uiso 1.000000 R . .
C23 C 1.0446(5) 0.6255(3) 0.5144(3) 0.071(2) Uani 1.000000 . . .
H23 H 1.0816(5) 0.6314(3) 0.5554(3) 0.086(3) Uiso 1.000000 R . .
C24 C 1.0752(5) 0.6073(2) 0.4685(3) 0.0640(19) Uani 1.000000 . . .
H24 H 1.1328(5) 0.6003(2) 0.4784(3) 0.077(2) Uiso 1.000000 R . .
C25 C 1.0213(4) 0.5995(2) 0.4081(3) 0.0507(15) Uani 1.000000 . . .
H25 H 1.0417(4) 0.5872(2) 0.3762(3) 0.0608(18) Uiso 1.000000 R . .
C26 C 0.9170(3) 0.62390(14) 0.2617(3) 0.0356(11) Uani 1.000000 . . .
C27 C 0.9217(5) 0.60899(18) 0.2035(3) 0.0535(16) Uani 1.000000 . . .
H27 H 0.8997(5) 0.58469(18) 0.1909(3) 0.0642(19) Uiso 1.000000 R . .
C28 C 0.9583(5) 0.6295(2) 0.1635(3) 0.065(2) Uani 1.000000 . . .
H28 H 0.9616(5) 0.6187(2) 0.1239(3) 0.078(2) Uiso 1.000000 R . .
C29 C 0.9893(4) 0.6641(2) 0.1791(3) 0.0564(17) Uani 1.000000 . . .
H29 H 1.0144(4) 0.6776(2) 0.1511(3) 0.068(2) Uiso 1.000000 R . .
C30 C 0.9842(4) 0.67992(19) 0.2368(3) 0.0548(16) Uani 1.000000 . . .
H30 H 1.0055(4) 0.70442(19) 0.2484(3) 0.066(2) Uiso 1.000000 R . .
C31 C 0.9479(4) 0.65997(17) 0.2773(3) 0.0452(13) Uani 1.000000 . . .
H31 H 0.9441(4) 0.67109(17) 0.3165(3) 0.0543(16) Uiso 1.000000 R . .
C32 C 0.7138(3) 0.72543(12) 0.3503(2) 0.0238(9) Uani 1.000000 . . .
C33 C 0.7166(3) 0.68697(12) 0.3483(2) 0.0257(9) Uani 1.000000 . . .
H33 H 0.7046(3) 0.67303(12) 0.3822(2) 0.0308(11) Uiso 1.000000 R . .
C34 C 0.7540(3) 0.68814(13) 0.2510(2) 0.0284(10) Uani 1.000000 . . .
H34 H 0.7673(3) 0.67538(13) 0.2164(2) 0.0341(12) Uiso 1.000000 R . .
C35 C 0.7530(3) 0.72691(14) 0.2521(2) 0.0328(11) Uani 1.000000 . . .
C36 C 0.7324(3) 0.74531(13) 0.3014(2) 0.0323(11) Uani 1.000000 . . .
H36 H 0.7310(3) 0.77194(13) 0.3018(2) 0.0388(13) Uiso 1.000000 R . .
C37 C 0.8120(3) 0.81680(14) 0.5064(2) 0.0351(11) Uani 1.000000 . . .
H37a H 0.7967(3) 0.83624(14) 0.4724(2) 0.0421(13) Uiso 1.000000 R . .
H37b H 0.8679(3) 0.82306(14) 0.5355(2) 0.0421(13) Uiso 1.000000 R . .
C38 C 0.7464(4) 0.81530(15) 0.5443(3) 0.0392(12) Uani 1.000000 . . .
H38a H 0.7675(4) 0.79941(15) 0.5830(3) 0.0471(14) Uiso 1.000000 R . .
H38b H 0.7370(4) 0.84087(15) 0.5588(3) 0.0471(14) Uiso 1.000000 R . .
C39 C 0.8886(3) 0.77340(16) 0.4217(2) 0.0380(12) Uani 1.000000 . . .
C40 C 0.9452(4) 0.74439(19) 0.4224(3) 0.0512(15) Uani 1.000000 . . .
H40 H 0.9472(4) 0.72344(19) 0.4500(3) 0.0615(18) Uiso 1.000000 R . .
C41 C 0.9992(5) 0.7460(3) 0.3824(4) 0.069(2) Uani 1.000000 . . .
H41 H 1.0386(5) 0.7265(3) 0.3837(4) 0.083(3) Uiso 1.000000 R . .
C42 C 0.9954(5) 0.7755(3) 0.3419(4) 0.070(2) Uani 1.000000 . . .
H42 H 1.0319(5) 0.7764(3) 0.3148(4) 0.084(3) Uiso 1.000000 R . .
C43 C 0.9392(5) 0.8040(3) 0.3399(3) 0.071(2) Uani 1.000000 . . .
H43 H 0.9369(5) 0.8246(3) 0.3115(3) 0.085(3) Uiso 1.000000 R . .
C44 C 0.8854(4) 0.80275(19) 0.3797(3) 0.0514(15) Uani 1.000000 . . .
H44 H 0.8460(4) 0.82242(19) 0.3778(3) 0.0616(18) Uiso 1.000000 R . .
C45 C 0.8637(4) 0.74066(14) 0.5370(2) 0.0352(11) Uani 1.000000 . . .
C46 C 0.8216(4) 0.70938(14) 0.5510(3) 0.0398(12) Uani 1.000000 . . .
H46 H 0.7669(4) 0.70336(14) 0.5247(3) 0.0477(15) Uiso 1.000000 R . .
C47 C 0.8596(4) 0.68709(15) 0.6033(3) 0.0485(15) Uani 1.000000 . . .
H47 H 0.8303(4) 0.66584(15) 0.6126(3) 0.0582(18) Uiso 1.000000 R . .
C48 C 0.9381(4) 0.69477(18) 0.6419(3) 0.0520(16) Uani 1.000000 . . .
H48 H 0.9635(4) 0.67906(18) 0.6775(3) 0.0624(19) Uiso 1.000000 R . .
C49 C 0.9797(5) 0.7257(2) 0.6281(3) 0.0609(18) Uani 1.000000 . . .
H49 H 1.0345(5) 0.7314(2) 0.6547(3) 0.073(2) Uiso 1.000000 R . .
C50 C 0.9437(4) 0.74855(18) 0.5768(3) 0.0470(14) Uani 1.000000 . . .
H50 H 0.9734(4) 0.76991(18) 0.5684(3) 0.0564(17) Uiso 1.000000 R . .
C51 C 0.5967(3) 0.77582(14) 0.5515(2) 0.0350(11) Uani 1.000000 . . .
C52 C 0.5763(4) 0.73782(15) 0.5481(3) 0.0411(13) Uani 1.000000 . . .
H52 H 0.5877(4) 0.72281(15) 0.5151(3) 0.0494(15) Uiso 1.000000 R . .
C53 C 0.5398(4) 0.72167(17) 0.5919(3) 0.0507(15) Uani 1.000000 . . .
H53 H 0.5256(4) 0.69579(17) 0.5886(3) 0.0608(18) Uiso 1.000000 R . .
C54 C 0.5238(5) 0.74344(19) 0.6411(3) 0.0576(17) Uani 1.000000 . . .
H54 H 0.4987(5) 0.73238(19) 0.6714(3) 0.069(2) Uiso 1.000000 R . .
C55 C 0.5448(4) 0.78145(19) 0.6457(3) 0.0535(16) Uani 1.000000 . . .
H55 H 0.5354(4) 0.79626(19) 0.6797(3) 0.0642(19) Uiso 1.000000 R . .
C56 C 0.5792(4) 0.79739(16) 0.6002(3) 0.0443(13) Uani 1.000000 . . .
H56 H 0.5912(4) 0.82349(16) 0.6023(3) 0.0532(16) Uiso 1.000000 R . .
C57 C 0.5791(4) 0.83645(15) 0.4615(3) 0.0401(12) Uani 1.000000 . . .
C58 C 0.6108(5) 0.87260(17) 0.4652(3) 0.0553(17) Uani 1.000000 . . .
H58 H 0.6683(5) 0.87740(17) 0.4864(3) 0.066(2) Uiso 1.000000 R . .
C59 C 0.5568(5) 0.9020(2) 0.4373(4) 0.071(2) Uani 1.000000 . . .
H59 H 0.5779(5) 0.9269(2) 0.4392(4) 0.085(3) Uiso 1.000000 R . .
C60 C 0.4743(6) 0.8952(2) 0.4073(4) 0.069(2) Uani 1.000000 . . .
H60 H 0.4385(6) 0.9154(2) 0.3886(4) 0.083(3) Uiso 1.000000 R . .
C61 C 0.4422(5) 0.8594(2) 0.4037(3) 0.0597(18) Uani 1.000000 . . .
H61 H 0.3847(5) 0.8548(2) 0.3823(3) 0.072(2) Uiso 1.000000 R . .
C62 C 0.4952(4) 0.82984(16) 0.4321(3) 0.0433(13) Uani 1.000000 . . .
H62 H 0.4733(4) 0.80514(16) 0.4310(3) 0.0519(16) Uiso 1.000000 R . .
C63 C 0.4413(3) 0.70185(12) 0.3324(2) 0.0248(9) Uani 1.000000 . . .
C64 C 0.5188(3) 0.71091(13) 0.3700(2) 0.0291(10) Uani 1.000000 . . .
H64 H 0.5492(3) 0.69259(13) 0.3992(2) 0.0350(12) Uiso 1.000000 R . .
C65 C 0.5115(3) 0.77148(13) 0.3266(2) 0.0329(11) Uani 1.000000 . . .
H65 H 0.5359(3) 0.79529(13) 0.3236(2) 0.0395(13) Uiso 1.000000 R . .
C66 C 0.4318(4) 0.76346(15) 0.2889(3) 0.0389(12) Uani 1.000000 . . .
C67 C 0.3963(3) 0.72881(15) 0.2913(2) 0.0360(11) Uani 1.000000 . . .
H67 H 0.3413(3) 0.72349(15) 0.2648(2) 0.0433(14) Uiso 1.000000 R . .
C68 C 0.2010(4) 0.64719(19) 0.3545(3) 0.0499(15) Uani 1.000000 . . .
H68a H 0.1755(4) 0.65845(19) 0.3116(3) 0.0598(18) Uiso 1.000000 R . .
H68b H 0.1628(4) 0.65161(19) 0.3820(3) 0.0598(18) Uiso 1.000000 R . .
C69 C 0.2141(4) 0.60515(19) 0.3477(3) 0.0481(14) Uani 1.000000 . . .
H69a H 0.2232(4) 0.59298(19) 0.3904(3) 0.0577(17) Uiso 1.000000 R . .
H69b H 0.1629(4) 0.59416(19) 0.3182(3) 0.0577(17) Uiso 1.000000 R . .
C70 C 0.2895(4) 0.71822(19) 0.4025(4) 0.0609(16) Uani 1.000000 . U .
C71 C 0.3424(6) 0.73629(19) 0.4556(5) 0.0729(19) Uani 1.000000 . U .
H71 H 0.3829(6) 0.72240(19) 0.4870(5) 0.088(2) Uiso 1.000000 R . .
C72 C 0.3354(7) 0.7745(2) 0.4623(6) 0.093(2) Uani 1.000000 . U .
H72 H 0.3703(7) 0.7864(2) 0.4995(6) 0.112(3) Uiso 1.000000 R . .
C73 C 0.2828(7) 0.7951(3) 0.4197(6) 0.103(3) Uani 1.000000 . U .
H73 H 0.2818(7) 0.8215(3) 0.4257(6) 0.123(3) Uiso 1.000000 R . .
C74 C 0.2295(6) 0.7793(3) 0.3668(6) 0.094(2) Uani 1.000000 . U .
H74 H 0.1905(6) 0.7944(3) 0.3365(6) 0.113(3) Uiso 1.000000 R . .
C75 C 0.2326(5) 0.7391(2) 0.3570(5) 0.080(2) Uani 1.000000 . U .
H75 H 0.1962(5) 0.7275(2) 0.3201(5) 0.096(2) Uiso 1.000000 R . .
C76 C 0.3346(4) 0.65001(14) 0.4726(3) 0.0366(11) Uani 1.000000 . . .
C77 C 0.4100(4) 0.63094(17) 0.4950(3) 0.0455(14) Uani 1.000000 . . .
H77 H 0.4453(4) 0.62719(17) 0.4674(3) 0.0546(16) Uiso 1.000000 R . .
C78 C 0.4338(5) 0.6174(2) 0.5573(3) 0.0601(18) Uani 1.000000 . . .
H78 H 0.4857(5) 0.6044(2) 0.5726(3) 0.072(2) Uiso 1.000000 R . .
C79 C 0.3822(6) 0.6227(2) 0.5973(4) 0.069(2) Uani 1.000000 . . .
H79 H 0.3988(6) 0.6130(2) 0.6400(4) 0.082(3) Uiso 1.000000 R . .
C80 C 0.3073(5) 0.6416(2) 0.5764(3) 0.0574(18) Uani 1.000000 . . .
H80 H 0.2723(5) 0.6454(2) 0.6043(3) 0.069(2) Uiso 1.000000 R . .
C81 C 0.2839(4) 0.65514(17) 0.5132(3) 0.0476(14) Uani 1.000000 . . .
H81 H 0.2320(4) 0.66811(17) 0.4978(3) 0.0571(17) Uiso 1.000000 R . .
C82 C 0.3483(4) 0.55159(15) 0.3520(2) 0.0388(12) Uani 1.000000 . . .
C83 C 0.2956(5) 0.52098(19) 0.3503(3) 0.0613(19) Uani 1.000000 . . .
H83 H 0.2370(5) 0.52318(19) 0.3300(3) 0.074(2) Uiso 1.000000 R . .
C84 C 0.3284(6) 0.4873(2) 0.3781(3) 0.070(2) Uani 1.000000 . . .
H84 H 0.2926(6) 0.4662(2) 0.3760(3) 0.084(3) Uiso 1.000000 R . .
C85 C 0.4136(6) 0.4845(2) 0.4089(4) 0.076(2) Uani 1.000000 . . .
H85 H 0.4362(6) 0.4615(2) 0.4287(4) 0.091(3) Uiso 1.000000 R . .
C86 C 0.4652(5) 0.5149(2) 0.4109(4) 0.074(2) Uani 1.000000 . . .
H86 H 0.5236(5) 0.5128(2) 0.4318(4) 0.089(3) Uiso 1.000000 R . .
C87 C 0.4328(4) 0.54847(17) 0.3828(3) 0.0538(16) Uani 1.000000 . . .
H87 H 0.4689(4) 0.56943(17) 0.3847(3) 0.065(2) Uiso 1.000000 R . .
C88 C 0.2617(3) 0.58577(15) 0.2310(2) 0.0375(12) Uani 1.000000 . . .
C89 C 0.2920(4) 0.5570(2) 0.2011(3) 0.0528(16) Uani 1.000000 . . .
H89 H 0.3347(4) 0.5409(2) 0.2258(3) 0.0634(19) Uiso 1.000000 R . .
C90 C 0.2609(5) 0.5512(2) 0.1357(3) 0.066(2) Uani 1.000000 . . .
H90 H 0.2814(5) 0.5310(2) 0.1157(3) 0.080(2) Uiso 1.000000 R . .
C91 C 0.2003(5) 0.5746(2) 0.0993(3) 0.064(2) Uani 1.000000 . . .
H91 H 0.1782(5) 0.5702(2) 0.0543(3) 0.077(2) Uiso 1.000000 R . .
C92 C 0.1718(5) 0.6041(2) 0.1274(3) 0.064(2) Uani 1.000000 . . .
H92 H 0.1309(5) 0.6206(2) 0.1018(3) 0.077(2) Uiso 1.000000 R . .
C93 C 0.2022(4) 0.6101(2) 0.1932(3) 0.0536(16) Uani 1.000000 . . .
H93 H 0.1825(4) 0.6309(2) 0.2126(3) 0.0643(19) Uiso 1.000000 R . .
C94 C 0.7107(4) 0.61473(15) 0.5671(3) 0.0398(12) Uani 1.000000 . . .
C95 C 0.6878(5) 0.6306(2) 0.6184(3) 0.0617(19) Uani 1.000000 . . .
H95 H 0.6383(5) 0.6455(2) 0.6102(3) 0.074(2) Uiso 1.000000 R . .
C96 C 0.7354(5) 0.6253(3) 0.6807(4) 0.075(2) Uani 1.000000 . . .
H96 H 0.7184(5) 0.6366(3) 0.7151(4) 0.090(3) Uiso 1.000000 R . .
C97 C 0.8075(5) 0.6039(2) 0.6940(3) 0.0624(19) Uani 1.000000 . . .
C98 C 0.8316(5) 0.58895(18) 0.6426(4) 0.0613(19) Uani 1.000000 . . .
H98 H 0.8821(5) 0.57475(18) 0.6507(4) 0.074(2) Uiso 1.000000 R . .
C99 C 0.7834(4) 0.59432(17) 0.5796(3) 0.0489(15) Uani 1.000000 . . .
H99 H 0.8011(4) 0.58377(17) 0.5450(3) 0.0587(17) Uiso 1.000000 R . .
C100 C 0.8611(6) 0.5973(3) 0.7630(4) 0.100(3) Uani 1.000000 . . .
H10a H 0.9202(9) 0.602(2) 0.7657(10) 0.150(5) Uiso 1.000000 GR . .
H10b H 0.842(3) 0.6140(17) 0.7924(6) 0.150(5) Uiso 1.000000 GR . .
H10c H 0.855(4) 0.5711(7) 0.7751(14) 0.150(5) Uiso 1.000000 GR . .
N1 N 0.4606(3) 0.63146(12) 0.2692(2) 0.0359(9) Uani 1.000000 . . .
N2 N 0.7359(3) 0.66816(11) 0.29941(19) 0.0336(9) Uani 1.000000 . . .
N3 N 0.5552(3) 0.74499(11) 0.3681(2) 0.0342(10) Uani 1.000000 . . .
O1 O 0.7038(3) 0.62135(12) 0.4464(2) 0.0538(11) Uani 1.000000 . . .
O2 O 0.6097(4) 0.65914(12) 0.4887(2) 0.0685(15) Uani 1.000000 . . .
O3 O 0.5869(3) 0.59223(13) 0.4739(2) 0.0562(11) Uani 1.000000 . . .
Sb1 Sb 1.1521(3) 0.62128(14) 0.7403(2) 0.0592(7) Uani 0.515(8) . U 1
F1 F 1.2204(10) 0.6174(4) 0.6864(7) 0.117(4) Uani 0.515(8) . U 1
F2 F 1.2385(9) 0.6325(4) 0.8012(6) 0.093(3) Uani 0.515(8) . U 1
F3 F 1.1382(8) 0.6719(3) 0.7316(6) 0.095(3) Uani 0.515(8) . U 1
F4 F 1.0570(7) 0.6129(3) 0.6716(5) 0.096(3) Uani 0.515(8) . U 1
F5 F 1.1624(10) 0.5691(4) 0.7491(7) 0.086(3) Uani 0.515(8) . U 1
F6 F 1.0767(9) 0.6234(4) 0.7908(6) 0.107(3) Uani 0.515(8) . U 1
Sb1B Sb 0.1651(4) 0.88367(15) 0.2367(3) 0.0703(12) Uani 0.485(8) . U 2
F1B F 0.2768(8) 0.8853(3) 0.2270(6) 0.096(3) Uani 0.485(8) . U 2
F2B F 0.2230(9) 0.8698(3) 0.3259(5) 0.074(3) Uani 0.485(8) . U 2
F3B F 0.1570(9) 0.8357(3) 0.1990(7) 0.098(3) Uani 0.485(8) . U 2
F4B F 0.1320(11) 0.8994(4) 0.1549(6) 0.125(4) Uani 0.485(8) . U 2
F5B F 0.1828(12) 0.9316(4) 0.2712(7) 0.089(4) Uani 0.485(8) . U 2
F6B F 0.0631(8) 0.8807(4) 0.2500(8) 0.104(3) Uani 0.485(8) . U 2
Sb2 Sb 0.8071(3) 0.54258(15) 0.0183(3) 0.0906(11) Uani 0.522(6) . U 1
F7 F 0.9338(8) 0.5557(3) 0.0325(6) 0.097(2) Uani 0.522(6) . U 1
F8 F 0.8413(8) 0.4934(3) 0.0054(6) 0.095(2) Uani 0.522(6) . U 1
F9 F 0.8285(7) 0.5383(3) 0.0985(5) 0.087(2) Uani 0.522(6) . U 1
F10 F 0.8005(7) 0.5938(3) 0.0226(6) 0.099(2) Uani 0.522(6) . U 1
F11 F 0.8120(8) 0.5590(4) -0.0688(6) 0.115(3) Uani 0.522(6) . U 1
F12 F 0.7115(9) 0.5326(4) 0.0037(6) 0.098(3) Uani 0.522(6) . U 1
Sb2B Sb 0.8202(3) 0.54509(12) 0.0160(2) 0.0653(6) Uani 0.478(6) . U 2
F7B F 0.9211(9) 0.5608(4) 0.0644(6) 0.096(3) Uani 0.478(6) . U 2
F8B F 0.8582(9) 0.5074(4) -0.0138(6) 0.091(3) Uani 0.478(6) . U 2
F9B F 0.8212(9) 0.5162(4) 0.0968(6) 0.100(3) Uani 0.478(6) . U 2
F10B F 0.7689(8) 0.5834(4) 0.0637(6) 0.105(3) Uani 0.478(6) . U 2
F11B F 0.8038(9) 0.5848(4) -0.0325(7) 0.110(2) Uani 0.478(6) . U 2
F12B F 0.7051(8) 0.5322(4) -0.0271(6) 0.092(3) Uani 0.478(6) . U 2
P1 P 0.71471(9) 0.54635(3) 0.27248(7) 0.0367(3) Uani 1.000000 . . .
P2 P 0.86806(8) 0.59918(3) 0.31530(6) 0.0302(3) Uani 1.000000 . . .
P3 P 0.81491(8) 0.77064(3) 0.47012(6) 0.0320(3) Uani 1.000000 . . .
P4 P 0.64648(9) 0.79620(3) 0.49463(6) 0.0332(3) Uani 1.000000 . . .
P5 P 0.30354(9) 0.66837(4) 0.39116(7) 0.0372(3) Uani 1.000000 . . .
P6 P 0.30528(8) 0.59570(4) 0.31606(6) 0.0348(3) Uani 1.000000 . . .
S1 S 0.64747(9) 0.62253(3) 0.48729(6) 0.0396(3) Uani 1.000000 . . .
Br1 Br 0.42672(5) 0.62156(2) 0.07349(3) 0.05840(19) Uani 1.000000 . . .
Br2 Br 0.78259(5) 0.754965(16) 0.18799(3) 0.04696(16) Uani 1.000000 . . .
Br3 Br 0.36881(5) 0.80145(2) 0.23561(4) 0.0629(2) Uani 1.000000 . . .
Pd1 Pd 0.72513(2) 0.609263(9) 0.290072(16) 0.02726(9) Uani 1.000000 . . .
Pd2 Pd 0.67894(2) 0.756373(9) 0.420098(15) 0.02703(9) Uani 1.000000 . . .
Pd3 Pd 0.38644(2) 0.649047(10) 0.329539(16) 0.02964(9) Uani 1.000000 . . .
C101 C 0.6829(6) 0.8688(2) 0.3374(4) 0.076(2) Uani 1.000000 . . .
H101 H 0.7258(6) 0.8816(2) 0.3686(4) 0.092(3) Uiso 1.000000 R . .
C102 C 0.5596(7) 0.8713(5) 0.2504(6) 0.140(6) Uani 1.000000 . . .
H10d H 0.568(4) 0.8441(5) 0.253(4) 0.211(8) Uiso 1.000000 GR . .
H10e H 0.5065(10) 0.878(3) 0.260(3) 0.211(8) Uiso 1.000000 GR . .
H10f H 0.558(5) 0.880(3) 0.2067(8) 0.211(8) Uiso 1.000000 GR . .
C103 C 0.6301(12) 0.9294(3) 0.2979(7) 0.166(7) Uani 1.000000 . . .
H10g H 0.676(5) 0.9378(3) 0.334(4) 0.249(10) Uiso 1.000000 GR . .
H10h H 0.639(9) 0.9390(3) 0.257(3) 0.249(10) Uiso 1.000000 GR . .
H10i H 0.577(3) 0.9390(3) 0.303(6) 0.249(10) Uiso 1.000000 GR . .
N4 N 0.6280(5) 0.8895(2) 0.2962(3) 0.082(2) Uani 1.000000 . . .
O4 O 0.6842(4) 0.83437(16) 0.3397(3) 0.0810(16) Uani 1.000000 . . .
C104 C 1.0111(8) 0.8581(4) 0.4989(6) 0.067(3) Uani 0.649(11) D U 1
H104 H 0.9625(8) 0.8721(4) 0.4997(6) 0.081(4) Uiso 0.649(11) R . 1
C105 C 1.1333(9) 0.8536(4) 0.4574(7) 0.084(4) Uani 0.649(11) D U 1
H10j H 1.141(3) 0.8295(14) 0.480(4) 0.126(6) Uiso 0.649(11) GR . 1
H10k H 1.130(3) 0.850(3) 0.4118(7) 0.126(6) Uiso 0.649(11) GR . 1
H10l H 1.1811(12) 0.8700(13) 0.477(4) 0.126(6) Uiso 0.649(11) GR . 1
C106 C 1.0354(10) 0.9050(4) 0.4253(7) 0.090(4) Uani 0.649(11) D U 1
H10m H 1.009(7) 0.8985(4) 0.3800(12) 0.134(7) Uiso 0.649(11) GR . 1
H10n H 0.996(6) 0.9201(15) 0.442(4) 0.134(7) Uiso 0.649(11) GR . 1
H10o H 1.0870(14) 0.9192(16) 0.428(4) 0.134(7) Uiso 0.649(11) GR . 1
N5 N 1.055(2) 0.8713(7) 0.4625(16) 0.061(4) Uani 0.649(11) D U 1
O5 O 1.0244(17) 0.8301(7) 0.5321(11) 0.068(5) Uani 0.649(11) D U 1
C14B C 1.0707(16) 0.8330(7) 0.4915(11) 0.071(6) Uani 0.351(11) D U 2
H14B H 1.1046(16) 0.8161(7) 0.4755(11) 0.086(7) Uiso 0.351(11) R . 2
C15B C 1.089(2) 0.8747(9) 0.4083(14) 0.101(8) Uani 0.351(11) D U 2
H15a H 1.144(7) 0.886(6) 0.4236(16) 0.151(11) Uiso 0.351(11) GR . 2
H15b H 1.093(14) 0.8517(13) 0.385(7) 0.151(11) Uiso 0.351(11) GR . 2
H15c H 1.050(8) 0.892(5) 0.380(6) 0.151(11) Uiso 0.351(11) GR . 2
C16B C 0.9934(17) 0.8910(7) 0.4725(13) 0.082(6) Uani 0.351(11) D U 2
H16a H 0.961(8) 0.879(2) 0.499(8) 0.123(10) Uiso 0.351(11) GR . 2
H16b H 1.0202(18) 0.914(2) 0.495(9) 0.123(10) Uiso 0.351(11) GR . 2
H16c H 0.956(8) 0.898(4) 0.4304(14) 0.123(10) Uiso 0.351(11) GR . 2
N5B N 1.057(4) 0.8658(14) 0.463(3) 0.070(7) Uani 0.351(11) D U 2
O5B O 1.045(3) 0.8221(13) 0.536(2) 0.071(10) Uani 0.351(11) D U 2
C107 C 1.0765(6) 0.5292(3) 0.2219(6) 0.093(3) Uani 1.000000 . . .
H107 H 1.1130(6) 0.5435(3) 0.2039(6) 0.111(4) Uiso 1.000000 R . .
C108 C 0.9778(7) 0.4790(2) 0.2076(6) 0.095(3) Uani 1.000000 . . .
H10p H 0.983(3) 0.4844(16) 0.2532(11) 0.143(5) Uiso 1.000000 GR . .
H10q H 0.9204(7) 0.4848(15) 0.182(2) 0.143(5) Uiso 1.000000 GR . .
H10r H 0.989(3) 0.4524(2) 0.203(3) 0.143(5) Uiso 1.000000 GR . .
C109 C 1.0489(7) 0.4927(3) 0.1239(5) 0.102(3) Uani 1.000000 . . .
H10s H 1.081(4) 0.5129(11) 0.1109(19) 0.153(5) Uiso 1.000000 GR . .
H10t H 1.080(5) 0.4691(12) 0.1268(11) 0.153(5) Uiso 1.000000 GR . .
H10u H 0.9943(7) 0.490(2) 0.0918(10) 0.153(5) Uiso 1.000000 GR . .
N6 N 1.0362(4) 0.5014(2) 0.1858(3) 0.0701(17) Uani 1.000000 . . .
O6 O 1.0728(4) 0.5385(2) 0.2746(3) 0.0896(19) Uani 1.000000 . . .
C110 C 0.1884(9) 0.7335(5) 0.1838(8) 0.080(3) Uani 0.550(9) D U 1
H110 H 0.1665(9) 0.7559(5) 0.1970(8) 0.095(4) Uiso 0.550(9) R . 1
C111 C 0.2621(13) 0.7024(5) 0.1133(9) 0.096(3) Uani 0.550(9) D U 1
H11a H 0.3218(16) 0.7092(16) 0.126(7) 0.144(5) Uiso 0.550(9) GR . 1
H11b H 0.254(7) 0.6802(12) 0.138(5) 0.144(5) Uiso 0.550(9) GR . 1
H11c H 0.244(6) 0.697(3) 0.0671(14) 0.144(5) Uiso 0.550(9) GR . 1
C112 C 0.2005(12) 0.7688(5) 0.0932(10) 0.097(3) Uani 0.550(9) D U 1
H11d H 0.162(7) 0.7848(17) 0.109(5) 0.145(5) Uiso 0.550(9) GR . 1
H11e H 0.2549(18) 0.782(2) 0.100(6) 0.145(5) Uiso 0.550(9) GR . 1
H11f H 0.177(9) 0.7639(6) 0.0470(12) 0.145(5) Uiso 0.550(9) GR . 1
N7 N 0.2120(11) 0.7341(5) 0.1277(8) 0.087(3) Uani 0.550(9) D U 1
O7 O 0.1941(8) 0.7062(3) 0.2169(6) 0.069(3) Uani 0.550(9) D U 1
C10C C 0.1835(12) 0.7125(6) 0.1495(10) 0.084(3) Uani 0.450(9) D U 2
H10v H 0.1273(12) 0.7205(6) 0.1447(10) 0.101(4) Uiso 0.450(9) R . 2
C11C C 0.3097(12) 0.7179(7) 0.1096(12) 0.096(4) Uani 0.450(9) D U 2
H11g H 0.341(2) 0.716(5) 0.1553(12) 0.144(5) Uiso 0.450(9) GR . 2
H11h H 0.3170(16) 0.695(3) 0.087(7) 0.144(5) Uiso 0.450(9) GR . 2
H11i H 0.331(3) 0.739(2) 0.090(8) 0.144(5) Uiso 0.450(9) GR . 2
C12C C 0.1745(14) 0.7458(7) 0.0503(11) 0.095(4) Uani 0.450(9) D U 2
H12a H 0.151(10) 0.7294(9) 0.013(3) 0.143(5) Uiso 0.450(9) GR . 2
H12b H 0.129(7) 0.759(4) 0.061(3) 0.143(5) Uiso 0.450(9) GR . 2
H12c H 0.213(3) 0.764(3) 0.040(6) 0.143(5) Uiso 0.450(9) GR . 2
N7C N 0.2183(13) 0.7237(6) 0.1039(10) 0.087(3) Uani 0.450(9) D U 2
O7C O 0.2139(11) 0.6937(5) 0.1955(9) 0.087(4) Uani 0.450(9) D U 2


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
C1 C2 1.372(7) . ?
C1 C5 1.369(7) . ?
C1 Pd1 2.080(5) . ?
C2 H2 0.9500 . ?
C2 N1 1.368(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C3 N1 1.367(6) . ?
C4 C5 1.377(8) . ?
C4 Br1 1.902(5) . ?
C5 H5 0.9500 . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C6 C7 1.534(7) . ?
C6 P1 1.823(6) . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 P2 1.835(5) . ?
C8 C9 1.411(10) . ?
C8 C13 1.371(9) . ?
C8 P1 1.819(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.341(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(9) . ?
C14 C19 1.388(8) . ?
C14 P1 1.802(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.357(8) . ?
C20 C25 1.405(8) . ?
C20 P2 1.815(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.411(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(8) . ?
C26 C31 1.391(7) . ?
C26 P2 1.811(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.343(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(6) . ?
C32 C36 1.373(7) . ?
C32 Pd2 2.071(4) . ?
C33 H33 0.9500 . ?
C33 N2 1.358(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C34 N2 1.362(6) . ?
C35 C36 1.369(7) . ?
C35 Br2 1.875(5) . ?
C36 H36 0.9500 . ?
C37 H37a 0.9900 . ?
C37 H37b 0.9900 . ?
C37 C38 1.528(8) . ?
C37 P3 1.828(5) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 P4 1.835(5) . ?
C39 C40 1.392(8) . ?
C39 C44 1.374(8) . ?
C39 P3 1.811(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.357(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(7) . ?
C45 C50 1.394(8) . ?
C45 P3 1.798(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.363(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(7) . ?
C51 C56 1.395(7) . ?
C51 P4 1.805(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(8) . ?
C57 C62 1.379(8) . ?
C57 P4 1.837(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.360(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.354(6) . ?
C63 C67 1.379(6) . ?
C63 Pd3 2.083(4) . ?
C64 H64 0.9500 . ?
C64 N3 1.362(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(7) . ?
C65 N3 1.365(6) . ?
C66 C67 1.374(8) . ?
C66 Br3 1.893(5) . ?
C67 H67 0.9500 . ?
C68 H68a 0.9900 . ?
C68 H68b 0.9900 . ?
C68 C69 1.527(9) . ?
C68 P5 1.825(6) . ?
C69 H69a 0.9900 . ?
C69 H69b 0.9900 . ?
C69 P6 1.847(6) . ?
C70 C71 1.394(12) . ?
C70 C75 1.378(10) . ?
C70 P5 1.818(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.379(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.304(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.357(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.451(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(8) . ?
C76 C81 1.379(8) . ?
C76 P5 1.812(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(9) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(11) . ?
C79 H79 0.9500 . ?
C79 C80 1.373(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.398(9) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(8) . ?
C82 C87 1.378(8) . ?
C82 P6 1.810(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.377(9) . ?
C88 C93 1.394(8) . ?
C88 P6 1.812(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.377(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.373(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.359(11) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(9) . ?
C94 C99 1.368(8) . ?
C94 S1 1.773(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.371(9) . ?
C96 H96 0.9500 . ?
C96 C97 1.377(11) . ?
C97 C98 1.383(11) . ?
C97 C100 1.526(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(9) . ?
C99 H99 0.9500 . ?
C100 H10a 0.9800 . ?
C100 H10b 0.9800 . ?
C100 H10c 0.9800 . ?
N1 Pd3 2.112(5) . ?
N2 Pd1 2.113(4) . ?
N3 Pd2 2.084(4) . ?
O1 S1 1.448(5) . ?
O2 S1 1.451(4) . ?
O3 S1 1.447(4) . ?
Sb1 F1 1.834(12) . ?
Sb1 F2 1.702(13) . ?
Sb1 F3 1.824(13) . ?
Sb1 F4 1.864(10) . ?
Sb1 F5 1.874(16) . ?
Sb1 F6 1.868(13) . ?
Sb1B F1B 1.914(14) . ?
Sb1B F2B 1.962(12) . ?
Sb1B F3B 1.882(13) . ?
Sb1B F4B 1.787(13) . ?
Sb1B F5B 1.854(15) . ?
Sb1B F6B 1.788(15) . ?
Sb2 F7 2.084(14) . ?
Sb2 F8 1.885(12) . ?
Sb2 F9 1.674(12) . ?
Sb2 F10 1.835(12) . ?
Sb2 F11 1.990(13) . ?
Sb2 F12 1.565(15) . ?
Sb2B F7B 1.798(14) . ?
Sb2B F8B 1.681(13) . ?
Sb2B F9B 2.020(14) . ?
Sb2B F10B 2.030(13) . ?
Sb2B F11B 1.736(13) . ?
Sb2B F12B 1.929(13) . ?
P1 Pd1 2.2737(12) . ?
P2 Pd1 2.3023(13) . ?
P3 Pd2 2.2679(13) . ?
P4 Pd2 2.3145(13) . ?
P5 Pd3 2.2610(15) . ?
P6 Pd3 2.2997(13) . ?
C101 H101 0.9500 . ?
C101 N4 1.311(10) . ?
C101 O4 1.227(10) . ?
C102 H10d 0.9800 . ?
C102 H10e 0.9800 . ?
C102 H10f 0.9800 . ?
C102 N4 1.436(14) . ?
C103 H10g 0.9800 . ?
C103 H10h 0.9800 . ?
C103 H10i 0.9800 . ?
C103 N4 1.423(13) . ?
C104 H104 0.9500 . ?
C104 N5 1.299(19) . ?
C104 O5 1.21(2) . ?
C105 H10j 0.9800 . ?
C105 H10k 0.9800 . ?
C105 H10l 0.9800 . ?
C105 N5 1.47(2) . ?
C106 H10m 0.9800 . ?
C106 H10n 0.9800 . ?
C106 H10o 0.9800 . ?
C106 N5 1.432(19) . ?
C14B H14B 0.9500 . ?
C14B N5B 1.30(3) . ?
C14B O5B 1.21(3) . ?
C15B H15a 0.9800 . ?
C15B H15b 0.9800 . ?
C15B H15c 0.9800 . ?
C15B N5B 1.46(3) . ?
C16B H16a 0.9800 . ?
C16B H16b 0.9800 . ?
C16B H16c 0.9800 . ?
C16B N5B 1.43(3) . ?
C107 H107 0.9500 . ?
C107 N6 1.322(12) . ?
C107 O6 1.203(11) . ?
C108 H10p 0.9800 . ?
C108 H10q 0.9800 . ?
C108 H10r 0.9800 . ?
C108 N6 1.428(11) . ?
C109 H10s 0.9800 . ?
C109 H10t 0.9800 . ?
C109 H10u 0.9800 . ?
C109 N6 1.441(12) . ?
C110 H110 0.9500 . ?
C110 N7 1.37(2) . ?
C110 O7 1.196(17) . ?
C111 H11a 0.9800 . ?
C111 H11b 0.9800 . ?
C111 H11c 0.9800 . ?
C111 N7 1.48(2) . ?
C112 H11d 0.9800 . ?
C112 H11e 0.9800 . ?
C112 H11f 0.9800 . ?
C112 N7 1.429(19) . ?
C10C H10v 0.9500 . ?
C10C N7C 1.33(2) . ?
C10C O7C 1.19(2) . ?
C11C H11g 0.9800 . ?
C11C H11h 0.9800 . ?
C11C H11i 0.9800 . ?
C11C N7C 1.50(2) . ?
C12C H12a 0.9800 . ?
C12C H12b 0.9800 . ?
C12C H12c 0.9800 . ?
C12C N7C 1.42(2) . ?

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
C5 C1 C2 117.9(4) . . ?
Pd1 C1 C2 122.7(3) . . ?
Pd1 C1 C5 119.2(4) . . ?
H2 C2 C1 118.7(3) . . ?
N1 C2 C1 122.5(4) . . ?
N1 C2 H2 118.7(3) . . ?
C4 C3 H3 120.3(3) . . ?
N1 C3 H3 120.3(3) . . ?
N1 C3 C4 119.4(5) . . ?
C5 C4 C3 121.0(5) . . ?
Br1 C4 C3 119.3(4) . . ?
Br1 C4 C5 119.7(4) . . ?
C4 C5 C1 120.1(5) . . ?
H5 C5 C1 119.9(3) . . ?
H5 C5 C4 119.9(3) . . ?
H6b C6 H6a 108.5 . . ?
C7 C6 H6a 110.2(3) . . ?
C7 C6 H6b 110.2(3) . . ?
P1 C6 H6a 110.23(19) . . ?
P1 C6 H6b 110.23(17) . . ?
P1 C6 C7 107.4(4) . . ?
H7a C7 C6 109.4(3) . . ?
H7b C7 C6 109.4(3) . . ?
H7b C7 H7a 108.0 . . ?
P2 C7 C6 111.0(4) . . ?
P2 C7 H7a 109.43(18) . . ?
P2 C7 H7b 109.43(19) . . ?
C13 C8 C9 119.6(6) . . ?
P1 C8 C9 120.4(5) . . ?
P1 C8 C13 119.6(5) . . ?
H9 C9 C8 120.8(4) . . ?
C10 C9 C8 118.4(9) . . ?
C10 C9 H9 120.8(6) . . ?
H10 C10 C9 119.0(6) . . ?
C11 C10 C9 122.0(9) . . ?
C11 C10 H10 119.0(6) . . ?
H11 C11 C10 119.6(6) . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6(5) . . ?
H12 C12 C11 120.2(5) . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12 120.2(5) . . ?
C12 C13 C8 119.7(8) . . ?
H13 C13 C8 120.2(4) . . ?
H13 C13 C12 120.2(5) . . ?
C19 C14 C15 118.4(6) . . ?
P1 C14 C15 120.0(4) . . ?
P1 C14 C19 121.6(5) . . ?
H15 C15 C14 119.9(3) . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9(4) . . ?
H16 C16 C15 119.7(4) . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7(5) . . ?
H17 C17 C16 120.1(5) . . ?
C18 C17 C16 119.7(7) . . ?
C18 C17 H17 120.1(4) . . ?
H18 C18 C17 119.5(4) . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5(5) . . ?
C18 C19 C14 120.2(7) . . ?
H19 C19 C14 119.9(4) . . ?
H19 C19 C18 119.9(5) . . ?
C25 C20 C21 121.2(6) . . ?
P2 C20 C21 121.1(5) . . ?
P2 C20 C25 117.7(4) . . ?
H21 C21 C20 120.6(4) . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6(5) . . ?
H22 C22 C21 119.6(5) . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6(4) . . ?
H23 C23 C22 119.9(4) . . ?
C24 C23 C22 120.2(6) . . ?
C24 C23 H23 119.9(4) . . ?
H24 C24 C23 120.1(4) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1(5) . . ?
C24 C25 C20 119.0(6) . . ?
H25 C25 C20 120.5(3) . . ?
H25 C25 C24 120.5(5) . . ?
C31 C26 C27 117.9(5) . . ?
P2 C26 C27 122.5(4) . . ?
P2 C26 C31 119.6(4) . . ?
H27 C27 C26 119.9(3) . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9(4) . . ?
H28 C28 C27 119.0(4) . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28 119.0(4) . . ?
H29 C29 C28 120.5(4) . . ?
C30 C29 C28 119.0(6) . . ?
C30 C29 H29 120.5(4) . . ?
H30 C30 C29 120.0(4) . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0(4) . . ?
C30 C31 C26 121.1(6) . . ?
H31 C31 C26 119.5(3) . . ?
H31 C31 C30 119.5(4) . . ?
C36 C32 C33 118.4(4) . . ?
Pd2 C32 C33 125.0(3) . . ?
Pd2 C32 C36 116.6(3) . . ?
H33 C33 C32 118.8(3) . . ?
N2 C33 C32 122.3(4) . . ?
N2 C33 H33 118.8(3) . . ?
C35 C34 H34 119.9(3) . . ?
N2 C34 H34 119.9(3) . . ?
N2 C34 C35 120.3(4) . . ?
C36 C35 C34 119.9(5) . . ?
Br2 C35 C34 121.0(4) . . ?
Br2 C35 C36 119.1(4) . . ?
C35 C36 C32 120.3(4) . . ?
H36 C36 C32 119.9(3) . . ?
H36 C36 C35 119.9(3) . . ?
H37b C37 H37a 108.5 . . ?
C38 C37 H37a 110.2(3) . . ?
C38 C37 H37b 110.2(3) . . ?
P3 C37 H37a 110.19(16) . . ?
P3 C37 H37b 110.19(17) . . ?
P3 C37 C38 107.6(3) . . ?
H38a C38 C37 109.4(3) . . ?
H38b C38 C37 109.4(3) . . ?
H38b C38 H38a 108.0 . . ?
P4 C38 C37 111.0(3) . . ?
P4 C38 H38a 109.44(18) . . ?
P4 C38 H38b 109.44(17) . . ?
C44 C39 C40 118.5(6) . . ?
P3 C39 C40 120.6(5) . . ?
P3 C39 C44 120.7(5) . . ?
H40 C40 C39 119.9(4) . . ?
C41 C40 C39 120.1(7) . . ?
C41 C40 H40 119.9(5) . . ?
H41 C41 C40 119.9(5) . . ?
C42 C41 C40 120.2(8) . . ?
C42 C41 H41 119.9(5) . . ?
H42 C42 C41 119.8(5) . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.8(5) . . ?
H43 C43 C42 120.1(5) . . ?
C44 C43 C42 119.8(8) . . ?
C44 C43 H43 120.1(5) . . ?
C43 C44 C39 120.9(7) . . ?
H44 C44 C39 119.6(4) . . ?
H44 C44 C43 119.6(5) . . ?
C50 C45 C46 118.3(5) . . ?
P3 C45 C46 120.7(4) . . ?
P3 C45 C50 121.0(4) . . ?
H46 C46 C45 120.1(3) . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1(4) . . ?
H47 C47 C46 119.1(4) . . ?
C48 C47 C46 121.7(6) . . ?
C48 C47 H47 119.1(4) . . ?
H48 C48 C47 120.7(4) . . ?
C49 C48 C47 118.6(6) . . ?
C49 C48 H48 120.7(4) . . ?
H49 C49 C48 119.4(4) . . ?
C50 C49 C48 121.2(6) . . ?
C50 C49 H49 119.4(4) . . ?
C49 C50 C45 120.4(6) . . ?
H50 C50 C45 119.8(3) . . ?
H50 C50 C49 119.8(4) . . ?
C56 C51 C52 118.6(5) . . ?
P4 C51 C52 120.3(4) . . ?
P4 C51 C56 121.1(4) . . ?
H52 C52 C51 119.5(3) . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5(3) . . ?
H53 C53 C52 120.1(3) . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 H53 120.1(4) . . ?
H54 C54 C53 120.1(4) . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1(4) . . ?
H55 C55 C54 120.3(4) . . ?
C56 C55 C54 119.4(6) . . ?
C56 C55 H55 120.3(4) . . ?
C55 C56 C51 121.2(5) . . ?
H56 C56 C51 119.4(3) . . ?
H56 C56 C55 119.4(4) . . ?
C62 C57 C58 120.2(5) . . ?
P4 C57 C58 121.7(5) . . ?
P4 C57 C62 118.1(4) . . ?
H58 C58 C57 120.5(4) . . ?
C59 C58 C57 119.0(7) . . ?
C59 C58 H58 120.5(5) . . ?
H59 C59 C58 119.7(5) . . ?
C60 C59 C58 120.6(7) . . ?
C60 C59 H59 119.7(4) . . ?
H60 C60 C59 119.6(4) . . ?
C61 C60 C59 120.8(6) . . ?
C61 C60 H60 119.6(4) . . ?
H61 C61 C60 120.4(4) . . ?
C62 C61 C60 119.2(7) . . ?
C62 C61 H61 120.4(4) . . ?
C61 C62 C57 120.2(6) . . ?
H62 C62 C57 119.9(3) . . ?
H62 C62 C61 119.9(4) . . ?
C67 C63 C64 118.3(4) . . ?
Pd3 C63 C64 124.5(3) . . ?
Pd3 C63 C67 117.2(3) . . ?
H64 C64 C63 118.4(3) . . ?
N3 C64 C63 123.2(4) . . ?
N3 C64 H64 118.4(3) . . ?
C66 C65 H65 120.2(3) . . ?
N3 C65 H65 120.2(3) . . ?
N3 C65 C66 119.6(5) . . ?
C67 C66 C65 121.0(5) . . ?
Br3 C66 C65 119.2(4) . . ?
Br3 C66 C67 119.8(4) . . ?
C66 C67 C63 119.3(5) . . ?
H67 C67 C63 120.3(3) . . ?
H67 C67 C66 120.3(3) . . ?
H68b C68 H68a 108.4 . . ?
C69 C68 H68a 110.1(3) . . ?
C69 C68 H68b 110.1(3) . . ?
P5 C68 H68a 110.1(2) . . ?
P5 C68 H68b 110.1(2) . . ?
P5 C68 C69 108.0(4) . . ?
H69a C69 C68 109.3(3) . . ?
H69b C69 C68 109.3(3) . . ?
H69b C69 H69a 108.0 . . ?
P6 C69 C68 111.5(4) . . ?
P6 C69 H69a 109.3(2) . . ?
P6 C69 H69b 109.33(19) . . ?
C75 C70 C71 119.2(7) . . ?
P5 C70 C71 119.2(5) . . ?
P5 C70 C75 121.4(7) . . ?
H71 C71 C70 120.3(4) . . ?
C72 C71 C70 119.4(9) . . ?
C72 C71 H71 120.3(7) . . ?
H72 C72 C71 118.6(7) . . ?
C73 C72 C71 122.9(11) . . ?
C73 C72 H72 118.6(7) . . ?
H73 C73 C72 119.6(7) . . ?
C74 C73 C72 120.7(10) . . ?
C74 C73 H73 119.6(6) . . ?
H74 C74 C73 120.2(6) . . ?
C75 C74 C73 119.5(9) . . ?
C75 C74 H74 120.2(6) . . ?
C74 C75 C70 118.3(10) . . ?
H75 C75 C70 120.8(5) . . ?
H75 C75 C74 120.8(6) . . ?
C81 C76 C77 119.3(5) . . ?
P5 C76 C77 120.3(4) . . ?
P5 C76 C81 120.4(4) . . ?
H77 C77 C76 119.9(4) . . ?
C78 C77 C76 120.2(6) . . ?
C78 C77 H77 119.9(4) . . ?
H78 C78 C77 120.1(4) . . ?
C79 C78 C77 119.9(7) . . ?
C79 C78 H78 120.1(4) . . ?
H79 C79 C78 119.4(4) . . ?
C80 C79 C78 121.2(7) . . ?
C80 C79 H79 119.4(4) . . ?
H80 C80 C79 120.9(4) . . ?
C81 C80 C79 118.2(7) . . ?
C81 C80 H80 120.9(4) . . ?
C80 C81 C76 121.2(6) . . ?
H81 C81 C76 119.4(3) . . ?
H81 C81 C80 119.4(4) . . ?
C87 C82 C83 119.6(6) . . ?
P6 C82 C83 120.1(5) . . ?
P6 C82 C87 120.3(4) . . ?
H83 C83 C82 119.9(4) . . ?
C84 C83 C82 120.1(7) . . ?
C84 C83 H83 119.9(4) . . ?
H84 C84 C83 120.1(4) . . ?
C85 C84 C83 119.7(7) . . ?
C85 C84 H84 120.1(4) . . ?
H85 C85 C84 120.0(4) . . ?
C86 C85 C84 119.9(7) . . ?
C86 C85 H85 120.0(5) . . ?
H86 C86 C85 119.7(5) . . ?
C87 C86 C85 120.5(7) . . ?
C87 C86 H86 119.7(5) . . ?
C86 C87 C82 120.1(6) . . ?
H87 C87 C82 120.0(3) . . ?
H87 C87 C86 120.0(5) . . ?
C93 C88 C89 118.6(5) . . ?
P6 C88 C89 121.6(4) . . ?
P6 C88 C93 119.4(5) . . ?
H89 C89 C88 119.7(3) . . ?
C90 C89 C88 120.5(6) . . ?
C90 C89 H89 119.7(4) . . ?
H90 C90 C89 119.8(4) . . ?
C91 C90 C89 120.3(7) . . ?
C91 C90 H90 119.8(4) . . ?
H91 C91 C90 120.0(4) . . ?
C92 C91 C90 120.1(6) . . ?
C92 C91 H91 120.0(4) . . ?
H92 C92 C91 119.9(4) . . ?
C93 C92 C91 120.3(6) . . ?
C93 C92 H92 119.9(4) . . ?
C92 C93 C88 120.1(7) . . ?
H93 C93 C88 120.0(4) . . ?
H93 C93 C92 120.0(4) . . ?
C99 C94 C95 118.6(6) . . ?
S1 C94 C95 119.6(5) . . ?
S1 C94 C99 121.8(5) . . ?
H95 C95 C94 119.4(4) . . ?
C96 C95 C94 121.2(7) . . ?
C96 C95 H95 119.4(5) . . ?
H96 C96 C95 119.6(5) . . ?
C97 C96 C95 120.8(7) . . ?
C97 C96 H96 119.6(4) . . ?
C98 C97 C96 118.0(6) . . ?
C100 C97 C96 121.9(8) . . ?
C100 C97 C98 120.1(7) . . ?
H98 C98 C97 119.4(4) . . ?
C99 C98 C97 121.1(7) . . ?
C99 C98 H98 119.4(4) . . ?
C98 C99 C94 120.3(6) . . ?
H99 C99 C94 119.9(4) . . ?
H99 C99 C98 119.9(4) . . ?
H10a C100 C97 109.5 . . ?
H10b C100 C97 109.5 . . ?
H10b C100 H10a 109.5 . . ?
H10c C100 C97 109.5 . . ?
H10c C100 H10a 109.5 . . ?
H10c C100 H10b 109.5 . . ?
C3 N1 C2 119.0(5) . . ?
Pd3 N1 C2 121.4(3) . . ?
Pd3 N1 C3 119.3(4) . . ?
C34 N2 C33 118.9(4) . . ?
Pd1 N2 C33 122.2(3) . . ?
Pd1 N2 C34 118.5(3) . . ?
C65 N3 C64 118.6(4) . . ?
Pd2 N3 C64 122.3(3) . . ?
Pd2 N3 C65 118.9(3) . . ?
F2 Sb1 F1 88.5(7) . . ?
F3 Sb1 F1 95.3(7) . . ?
F3 Sb1 F2 84.3(6) . . ?
F4 Sb1 F1 91.0(6) . . ?
F4 Sb1 F2 175.6(7) . . ?
F4 Sb1 F3 91.3(6) . . ?
F5 Sb1 F1 86.2(8) . . ?
F5 Sb1 F2 96.9(7) . . ?
F5 Sb1 F3 178.0(7) . . ?
F5 Sb1 F4 87.4(6) . . ?
F6 Sb1 F1 176.0(7) . . ?
F6 Sb1 F2 95.4(7) . . ?
F6 Sb1 F3 86.3(6) . . ?
F6 Sb1 F4 85.3(6) . . ?
F6 Sb1 F5 92.1(8) . . ?
F2B Sb1B F1B 83.6(6) . . ?
F3B Sb1B F1B 86.4(6) . . ?
F3B Sb1B F2B 98.8(6) . . ?
F4B Sb1B F1B 85.8(7) . . ?
F4B Sb1B F2B 168.9(8) . . ?
F4B Sb1B F3B 83.9(7) . . ?
F5B Sb1B F1B 88.0(8) . . ?
F5B Sb1B F2B 81.8(6) . . ?
F5B Sb1B F3B 174.3(9) . . ?
F5B Sb1B F4B 94.5(7) . . ?
F6B Sb1B F1B 176.7(7) . . ?
F6B Sb1B F2B 93.2(7) . . ?
F6B Sb1B F3B 93.2(7) . . ?
F6B Sb1B F4B 97.4(8) . . ?
F6B Sb1B F5B 92.4(8) . . ?
F8 Sb2 F7 84.4(6) . . ?
F9 Sb2 F7 87.1(6) . . ?
F9 Sb2 F8 94.6(6) . . ?
F10 Sb2 F7 80.8(6) . . ?
F10 Sb2 F8 163.3(7) . . ?
F10 Sb2 F9 92.2(6) . . ?
F11 Sb2 F7 77.0(6) . . ?
F11 Sb2 F8 92.4(6) . . ?
F11 Sb2 F9 161.9(7) . . ?
F11 Sb2 F10 76.9(6) . . ?
F12 Sb2 F7 176.9(7) . . ?
F12 Sb2 F8 94.9(7) . . ?
F12 Sb2 F9 95.9(7) . . ?
F12 Sb2 F10 99.6(7) . . ?
F12 Sb2 F11 100.1(6) . . ?
F8B Sb2B F7B 94.9(7) . . ?
F9B Sb2B F7B 82.6(6) . . ?
F9B Sb2B F8B 90.3(6) . . ?
F10B Sb2B F7B 86.9(6) . . ?
F10B Sb2B F8B 169.0(7) . . ?
F10B Sb2B F9B 79.1(6) . . ?
F11B Sb2B F7B 93.6(7) . . ?
F11B Sb2B F8B 115.8(8) . . ?
F11B Sb2B F9B 153.9(7) . . ?
F11B Sb2B F10B 74.8(6) . . ?
F12B Sb2B F7B 171.6(7) . . ?
F12B Sb2B F8B 92.8(6) . . ?
F12B Sb2B F9B 93.9(6) . . ?
F12B Sb2B F10B 84.9(6) . . ?
F12B Sb2B F11B 86.2(6) . . ?
C8 P1 C6 106.6(3) . . ?
C14 P1 C6 104.4(3) . . ?
C14 P1 C8 105.9(3) . . ?
Pd1 P1 C6 106.49(17) . . ?
Pd1 P1 C8 117.59(19) . . ?
Pd1 P1 C14 114.78(19) . . ?
C20 P2 C7 104.5(2) . . ?
C26 P2 C7 106.1(3) . . ?
C26 P2 C20 103.3(2) . . ?
Pd1 P2 C7 107.79(19) . . ?
Pd1 P2 C20 121.46(19) . . ?
Pd1 P2 C26 112.46(17) . . ?
C39 P3 C37 107.3(3) . . ?
C45 P3 C37 104.5(2) . . ?
C45 P3 C39 105.7(3) . . ?
Pd2 P3 C37 105.47(18) . . ?
Pd2 P3 C39 118.24(16) . . ?
Pd2 P3 C45 114.58(19) . . ?
C51 P4 C38 105.0(2) . . ?
C57 P4 C38 106.8(3) . . ?
C57 P4 C51 103.8(3) . . ?
Pd2 P4 C38 106.87(19) . . ?
Pd2 P4 C51 117.35(17) . . ?
Pd2 P4 C57 116.14(18) . . ?
C70 P5 C68 109.0(3) . . ?
C76 P5 C68 104.7(3) . . ?
C76 P5 C70 103.6(3) . . ?
Pd3 P5 C68 105.0(2) . . ?
Pd3 P5 C70 119.8(2) . . ?
Pd3 P5 C76 113.75(19) . . ?
C82 P6 C69 105.4(3) . . ?
C88 P6 C69 105.8(3) . . ?
C88 P6 C82 105.3(2) . . ?
Pd3 P6 C69 108.0(2) . . ?
Pd3 P6 C82 121.17(18) . . ?
Pd3 P6 C88 110.23(18) . . ?
O1 S1 C94 106.3(3) . . ?
O2 S1 C94 105.3(3) . . ?
O2 S1 O1 113.0(3) . . ?
O3 S1 C94 105.5(3) . . ?
O3 S1 O1 112.5(3) . . ?
O3 S1 O2 113.5(3) . . ?
N2 Pd1 C1 88.14(16) . . ?
P1 Pd1 C1 91.91(12) . . ?
P1 Pd1 N2 175.72(12) . . ?
P2 Pd1 C1 172.11(13) . . ?
P2 Pd1 N2 94.50(12) . . ?
P2 Pd1 P1 84.90(5) . . ?
N3 Pd2 C32 86.15(17) . . ?
P3 Pd2 C32 91.61(13) . . ?
P3 Pd2 N3 175.87(12) . . ?
P4 Pd2 C32 174.10(13) . . ?
P4 Pd2 N3 96.49(13) . . ?
P4 Pd2 P3 85.42(5) . . ?
N1 Pd3 C63 88.00(17) . . ?
P5 Pd3 C63 92.07(13) . . ?
P5 Pd3 N1 178.07(12) . . ?
P6 Pd3 C63 170.18(13) . . ?
P6 Pd3 N1 95.36(12) . . ?
P6 Pd3 P5 84.26(5) . . ?
N4 C101 H101 116.8(5) . . ?
O4 C101 H101 116.8(5) . . ?
O4 C101 N4 126.4(9) . . ?
H10e C102 H10d 109.5 . . ?
H10f C102 H10d 109.5 . . ?
H10f C102 H10e 109.5 . . ?
N4 C102 H10d 109.5 . . ?
N4 C102 H10e 109.5 . . ?
N4 C102 H10f 109.5 . . ?
H10h C103 H10g 109.5 . . ?
H10i C103 H10g 109.5 . . ?
H10i C103 H10h 109.5 . . ?
N4 C103 H10g 109.5 . . ?
N4 C103 H10h 109.5 . . ?
N4 C103 H10i 109.5 . . ?
C102 N4 C101 118.6(9) . . ?
C103 N4 C101 122.7(10) . . ?
C103 N4 C102 118.6(11) . . ?
N5 C104 H104 116.1(10) . . ?
O5 C104 H104 116.1(12) . . ?
O5 C104 N5 127.9(17) . . ?
H10k C105 H10j 109.5 . . ?
H10l C105 H10j 109.5 . . ?
H10l C105 H10k 109.5 . . ?
N5 C105 H10j 109.5 . . ?
N5 C105 H10k 109.5 . . ?
N5 C105 H10l 109.5 . . ?
H10n C106 H10m 109.5 . . ?
H10o C106 H10m 109.5 . . ?
H10o C106 H10n 109.5 . . ?
N5 C106 H10m 109.5 . . ?
N5 C106 H10n 109.5 . . ?
N5 C106 H10o 109.5 . . ?
C105 N5 C104 122.8(15) . . ?
C106 N5 C104 124.1(17) . . ?
C106 N5 C105 113.0(15) . . ?
N5B C14B H14B 116.6(19) . . ?
O5B C14B H14B 117(2) . . ?
O5B C14B N5B 127(3) . . ?
H15b C15B H15a 109.5 . . ?
H15c C15B H15a 109.5 . . ?
H15c C15B H15b 109.5 . . ?
N5B C15B H15a 109.5 . . ?
N5B C15B H15b 109.5 . . ?
N5B C15B H15c 109.5 . . ?
H16b C16B H16a 109.5 . . ?
H16c C16B H16a 109.5 . . ?
H16c C16B H16b 109.5 . . ?
N5B C16B H16a 109.5 . . ?
N5B C16B H16b 109.5 . . ?
N5B C16B H16c 109.5 . . ?
C15B N5B C14B 121(3) . . ?
C16B N5B C14B 123(3) . . ?
C16B N5B C15B 114(3) . . ?
N6 C107 H107 116.0(6) . . ?
O6 C107 H107 116.0(6) . . ?
O6 C107 N6 128.1(10) . . ?
H10q C108 H10p 109.5 . . ?
H10r C108 H10p 109.5 . . ?
H10r C108 H10q 109.5 . . ?
N6 C108 H10p 109.5 . . ?
N6 C108 H10q 109.5 . . ?
N6 C108 H10r 109.5 . . ?
H10t C109 H10s 109.5 . . ?
H10u C109 H10s 109.5 . . ?
H10u C109 H10t 109.5 . . ?
N6 C109 H10s 109.5 . . ?
N6 C109 H10t 109.5 . . ?
N6 C109 H10u 109.5 . . ?
C108 N6 C107 120.2(8) . . ?
C109 N6 C107 121.9(9) . . ?
C109 N6 C108 118.0(8) . . ?
N7 C110 H110 118.5(10) . . ?
O7 C110 H110 118.5(12) . . ?
O7 C110 N7 123.0(18) . . ?
H11b C111 H11a 109.5 . . ?
H11c C111 H11a 109.5 . . ?
H11c C111 H11b 109.5 . . ?
N7 C111 H11a 109.5 . . ?
N7 C111 H11b 109.5 . . ?
N7 C111 H11c 109.5 . . ?
H11e C112 H11d 109.5 . . ?
H11f C112 H11d 109.5 . . ?
H11f C112 H11e 109.5 . . ?
N7 C112 H11d 109.5 . . ?
N7 C112 H11e 109.5 . . ?
N7 C112 H11f 109.5 . . ?
C111 N7 C110 118.9(15) . . ?
C112 N7 C110 116.3(16) . . ?
C112 N7 C111 123.6(16) . . ?
N7C C10C H10v 115.9(12) . . ?
O7C C10C H10v 115.9(14) . . ?
O7C C10C N7C 128(2) . . ?
H11h C11C H11g 109.5 . . ?
H11i C11C H11g 109.5 . . ?
H11i C11C H11h 109.5 . . ?
N7C C11C H11g 109.5 . . ?
N7C C11C H11h 109.5 . . ?
N7C C11C H11i 109.5 . . ?
H12b C12C H12a 109.5 . . ?
H12c C12C H12a 109.5 . . ?
H12c C12C H12b 109.5 . . ?
N7C C12C H12a 109.5 . . ?
N7C C12C H12b 109.5 . . ?
N7C C12C H12c 109.5 . . ?
C11C N7C C10C 121.9(18) . . ?
C12C N7C C10C 122.8(19) . . ?
C12C N7C C11C 114.9(18) . . ?

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
C1 C2 N1 C3 -0.7(5) . . . . ?
C1 C2 N1 Pd3 -174.1(3) . . . . ?
C1 C5 C4 C3 0.2(6) . . . . ?
C1 C5 C4 Br1 -180.0(4) . . . . ?
C2 N1 C3 C4 0.3(5) . . . . ?
C8 C9 C10 C11 0.6(11) . . . . ?
C8 C13 C12 C11 -0.1(8) . . . . ?
C9 C10 C11 C12 0.0(14) . . . . ?
C10 C11 C12 C13 -0.3(12) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C14 C19 C18 C17 0.1(10) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C20 C21 C22 C23 -1.9(9) . . . . ?
C20 C25 C24 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C22 C23 C24 C25 1.4(11) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C26 C31 C30 C29 0.7(7) . . . . ?
C27 C28 C29 C30 -0.4(10) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C32 C33 N2 C34 0.7(6) . . . . ?
C32 C33 N2 Pd1 -172.0(4) . . . . ?
C32 C36 C35 C34 0.8(6) . . . . ?
C32 C36 C35 Br2 -177.4(4) . . . . ?
C33 N2 C34 C35 0.3(5) . . . . ?
C39 C40 C41 C42 -1.4(7) . . . . ?
C39 C44 C43 C42 0.8(7) . . . . ?
C40 C41 C42 C43 0.4(9) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C45 C46 C47 C48 -0.3(6) . . . . ?
C45 C50 C49 C48 -0.5(7) . . . . ?
C46 C47 C48 C49 0.4(8) . . . . ?
C47 C48 C49 C50 0.0(7) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C51 C56 C55 C54 -2.7(7) . . . . ?
C52 C53 C54 C55 0.0(7) . . . . ?
C53 C54 C55 C56 1.7(8) . . . . ?
C57 C58 C59 C60 0.5(9) . . . . ?
C57 C62 C61 C60 -1.9(7) . . . . ?
C58 C59 C60 C61 -0.1(10) . . . . ?
C59 C60 C61 C62 0.7(10) . . . . ?
C63 C64 N3 C65 0.4(6) . . . . ?
C63 C64 N3 Pd2 -174.0(4) . . . . ?
C63 C67 C66 C65 0.5(6) . . . . ?
C63 C67 C66 Br3 -177.2(4) . . . . ?
C64 N3 C65 C66 1.3(6) . . . . ?
C70 C71 C72 C73 -2.3(10) . . . . ?
C70 C75 C74 C73 0.6(9) . . . . ?
C71 C72 C73 C74 2.3(11) . . . . ?
C72 C73 C74 C75 -1.5(12) . . . . ?
C76 C77 C78 C79 0.4(7) . . . . ?
C76 C81 C80 C79 -0.6(7) . . . . ?
C77 C78 C79 C80 -0.7(8) . . . . ?
C78 C79 C80 C81 0.8(8) . . . . ?
C82 C83 C84 C85 1.5(9) . . . . ?
C82 C87 C86 C85 -0.5(9) . . . . ?
C83 C84 C85 C86 -1.0(10) . . . . ?
C84 C85 C86 C87 0.5(10) . . . . ?
C88 C89 C90 C91 1.2(9) . . . . ?
C88 C93 C92 C91 -0.6(8) . . . . ?
C89 C90 C91 C92 1.3(10) . . . . ?
C90 C91 C92 C93 -1.6(10) . . . . ?
C94 C95 C96 C97 -0.1(10) . . . . ?
C94 C99 C98 C97 0.1(8) . . . . ?
C95 C96 C97 C98 1.9(11) . . . . ?
C95 C96 C97 C100 -179.4(9) . . . . ?
C96 C97 C98 C99 -1.9(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 128 electrons were 
found in a volume of 822Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.6[C3H7NO], 0.55[C3H7NO], 0.3[H2O] per Formula Unit 
which account for 196 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 204.7 49.6 '1.2 DMF'
2 0.000 0.500 0.500 204.7 49.6 '1.2 DMF'
3 0.362 0.557 0.852 93.3 5.9 '0.55 DMF'
4 0.362 0.943 0.352 93.3 6.1 '0.55 DMF'
5 0.225 0.020 0.710 9.5 0.7 '0.3 H2O'
6 0.225 0.480 0.210 9.5 0.7 '0.3 H2O'
7 0.638 0.057 0.648 93.3 5.4 '0.55 DMF'
8 0.638 0.443 0.148 93.3 5.6 '0.55 DMF'
9 0.775 0.520 0.790 9.5 0.7 '0.3 H2O'
10 0.775 0.980 0.290 9.5 0.7 '0.3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C104 C105 1 7
C104 C106 1 6
C104 N5 1 1
C104 O5 1 3
C105 C106 1 5
C105 N5 1 4
C106 N5 1 2
N5 O5 1 8
C14B C15B 1 7
C14B C16B 1 6
C14B N5B 1 1
C14B O5B 1 3
C15B C16B 1 5
C15B N5B 1 4
C16B N5B 1 2
N5B O5B 1 8
C110 C111 1 14
C110 C112 1 13
C110 N7 1 11
C110 O7 1 12
C111 C112 1 16
C111 N7 1 10
C112 N7 1 9
N7 O7 1 15
C10C C11C 1 14
C10C C12C 1 13
C10C N7C 1 11
C10C O7C 1 12
C11C C12C 1 16
C11C N7C 1 10
C12C N7C 1 9
N7C O7C 1 15

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3018 0.0032 0.0032
2 0.0200 1.4317 0.0002 0.0002
3 0.0200 1.2102 0.0015 0.0015
4 0.0200 1.4645 0.0005 0.0005
5 0.0400 2.4257 0.0095 0.0095
6 0.0400 2.4080 0.0045 0.0045
7 0.0400 2.4191 0.0090 0.0090
8 0.0400 2.2513 0.0041 0.0041
9 0.0200 1.4252 0.0040 0.0040
10 0.0200 1.4902 0.0061 0.0061
11 0.0200 1.3488 0.0201 0.0201
12 0.0200 1.1921 0.0041 0.0041
13 0.0400 2.3961 0.0187 0.0187
14 0.0400 2.4641 0.0067 0.0067
15 0.0400 2.2598 0.0044 0.0044
16 0.0400 2.5136 0.0541 0.0541

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C70 C71 0.0100
C70 C75 0.0100
C71 C72 0.0100
C72 C73 0.0100
C73 C74 0.0100
C74 C75 0.0100
Sb1 F1 0.0100
Sb1 F2 0.0100
Sb1 F3 0.0100
Sb1 F4 0.0100
Sb1 F5 0.0100
Sb1 F6 0.0100
Sb1B F1B 0.0100
Sb1B F2B 0.0100
Sb1B F3B 0.0100
Sb1B F4B 0.0100
Sb1B F5B 0.0100
Sb1B F6B 0.0100
Sb2 F7 0.0100
Sb2 F8 0.0100
Sb2 F9 0.0100
Sb2 F10 0.0100
Sb2 F11 0.0100
Sb2 F12 0.0100
Sb2 Sb2B 0.0050
Sb2 F7B 0.0100
Sb2 F8B 0.0100
Sb2 F9B 0.0100
Sb2 F10B 0.0100
Sb2 F11B 0.0100
Sb2 F12B 0.0100
F7 Sb2B 0.0100
F7 F7B 0.0100
F8 Sb2B 0.0100
F8 F8B 0.0100
F9 Sb2B 0.0100
F9 F9B 0.0100
F10 Sb2B 0.0100
F10 F10B 0.0100
F10 F11B 0.0100
F11 Sb2B 0.0100
F11 F11B 0.0100
F12 Sb2B 0.0100
F12 F12B 0.0100
Sb2B F7B 0.0100
Sb2B F8B 0.0100
Sb2B F9B 0.0100
Sb2B F10B 0.0100
Sb2B F11B 0.0100
Sb2B F12B 0.0100
C104 N5 0.0400
C104 O5 0.0800
C104 C14B 0.0400
C104 C16B 0.0400
C104 N5B 0.0400
C104 O5B 0.0800
C105 N5 0.0400
C105 C14B 0.0400
C105 C15B 0.0400
C105 N5B 0.0400
C106 N5 0.0400
C106 C15B 0.0400
C106 C16B 0.0400
C106 N5B 0.0400
N5 C14B 0.0400
N5 C15B 0.0400
N5 C16B 0.0400
N5 N5B 0.0400
O5 C14B 0.0800
O5 O5B 0.0800
C14B N5B 0.0400
C14B O5B 0.0800
C15B N5B 0.0400
C16B N5B 0.0400
C110 N7 0.0100
C110 O7 0.0200
C110 C10C 0.0100
C110 N7C 0.0100
C110 O7C 0.0200
C111 N7 0.0100
C111 C10C 0.0100
C111 C11C 0.0100
C111 N7C 0.0100
C112 N7 0.0100
C112 C12C 0.0100
C112 N7C 0.0100
N7 C10C 0.0100
N7 C11C 0.0100
N7 C12C 0.0100
N7 N7C 0.0100
O7 C10C 0.0200
O7 O7C 0.0200
C10C N7C 0.0100
C10C O7C 0.0200
C11C N7C 0.0100
C12C N7C 0.0100

