# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_mo_LEPdNO_0m
_database_code_depnum_ccdc_archive 'CCDC 1876528'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116.75 H94.75 B2 Cl11.25 F8 N11 O5 Pd'
_chemical_formula_weight         2410.61
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P2(1)/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                   17.7612(15)
_cell_length_b                   25.045(2)
_cell_length_c                   26.647(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.528(2)
_cell_angle_gamma                90
_cell_volume                     11474.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3564
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      19.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             4926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            60244
_diffrn_reflns_av_unetI/netI     0.1572
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         23.023
_diffrn_reflns_theta_full        23.023
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15475
_reflns_number_gt                8050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1000P)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         15475
_refine_ls_number_parameters     1732
_refine_ls_number_restraints     832
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.2121
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      14.382
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.87988(5) 0.47006(3) 0.80069(3) 0.0337(3) Uani 1 1 d . . . . .
O1 O 0.7619(4) 0.4944(3) 0.5939(2) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.8975(4) 0.3250(3) 0.6612(2) 0.0384(18) Uani 1 1 d . . . . .
O3 O 0.6471(4) 0.3506(3) 0.8256(2) 0.0382(18) Uani 1 1 d . . . . .
O4 O 0.5801(4) 0.4978(3) 0.7193(3) 0.0477(19) Uani 1 1 d . . . . .
N1 N 0.1508(5) 0.2780(3) 0.3265(3) 0.031(2) Uani 1 1 d . . . . .
H1N H 0.1880 0.2653 0.3520 0.037 Uiso 1 1 calc R U . . .
N2 N 0.2830(4) 0.1934(3) 0.3096(3) 0.0270(19) Uani 1 1 d . . . . .
H2N H 0.2850 0.2067 0.3405 0.032 Uiso 1 1 calc R U . . .
N3 N 0.2560(4) 0.1187(3) 0.4053(3) 0.028(2) Uani 1 1 d . . . . .
H3N H 0.2684 0.1525 0.4112 0.034 Uiso 1 1 calc R U . . .
N4 N 0.1196(4) 0.2020(3) 0.4197(2) 0.0244(19) Uani 1 1 d . . . . .
H4N H 0.1668 0.2140 0.4217 0.029 Uiso 1 1 calc R U . . .
N5 N 0.9037(5) 0.5082(3) 0.7403(3) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.9563(5) 0.4140(3) 0.7913(3) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.8524(5) 0.4294(3) 0.8594(3) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.7971(5) 0.5229(3) 0.8073(3) 0.037(2) Uani 1 1 d . . . . .
C1 C 0.0779(5) 0.2917(4) 0.3306(3) 0.027(2) Uani 1 1 d . . . . .
C2 C 0.0355(5) 0.3069(4) 0.2833(3) 0.032(3) Uani 1 1 d . . . . .
H2 H -0.0177 0.3170 0.2742 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0869(6) 0.3047(4) 0.2497(3) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.0734 0.3142 0.2140 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1576(6) 0.2870(4) 0.2765(3) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.2326(6) 0.2790(4) 0.2604(3) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.2191(6) 0.2975(4) 0.2036(3) 0.041(3) Uani 1 1 d . . . . .
H6A H 0.2656 0.2900 0.1913 0.061 Uiso 1 1 calc R U . . .
H6B H 0.2086 0.3359 0.2014 0.061 Uiso 1 1 calc R U . . .
H6C H 0.1746 0.2783 0.1819 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2994(6) 0.3142(4) 0.2932(3) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.2840(6) 0.3606(4) 0.3178(3) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.2318 0.3719 0.3140 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3446(7) 0.3903(4) 0.3477(4) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.3332 0.4212 0.3651 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4216(6) 0.3760(4) 0.3529(4) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.4362(6) 0.3311(4) 0.3247(4) 0.038(3) Uani 1 1 d . . . . .
H11 H 0.4883 0.3215 0.3257 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3775(6) 0.3018(4) 0.2964(3) 0.034(3) Uani 1 1 d . . . . .
H12 H 0.3891 0.2717 0.2780 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4834(6) 0.4031(4) 0.3890(4) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.5349(7) 0.4199(4) 0.4228(4) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.5959(7) 0.4402(4) 0.4649(4) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.5758(7) 0.4553(4) 0.5113(4) 0.056(3) Uani 1 1 d . . . . .
H16 H 0.5234 0.4530 0.5135 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6330(7) 0.4735(5) 0.5533(4) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.6195 0.4844 0.5841 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7114(7) 0.4758(4) 0.5504(4) 0.045(3) Uani 1 1 d . . . . .
C19 C 0.7296(6) 0.4601(4) 0.5051(4) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.7822 0.4607 0.5030 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6721(7) 0.4435(4) 0.4632(4) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.6857 0.4340 0.4321 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8405(7) 0.4935(4) 0.5948(3) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.8506 0.5172 0.5675 0.054 Uiso 1 1 calc R U . . .
H21B H 0.8564 0.4568 0.5882 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8865(6) 0.5124(4) 0.6479(4) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.9501(7) 0.5450(4) 0.6551(4) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.9671 0.5576 0.6261 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9896(7) 0.5597(4) 0.7051(4) 0.052(3) Uani 1 1 d . . . . .
H24 H 1.0333 0.5828 0.7104 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9653(7) 0.5405(4) 0.7473(4) 0.046(3) Uani 1 1 d . . . . .
H25 H 0.9927 0.5505 0.7815 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8658(6) 0.4946(4) 0.6917(4) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.8223 0.4714 0.6873 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2558(5) 0.2209(4) 0.2631(3) 0.032(3) Uani 1 1 d . . . . .
C28 C 0.2618(6) 0.1862(4) 0.2247(3) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.2474 0.1933 0.1885 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2925(6) 0.1387(4) 0.2478(3) 0.040(3) Uani 1 1 d . . . . .
H29 H 0.3027 0.1078 0.2299 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3058(5) 0.1435(4) 0.3008(3) 0.028(2) Uani 1 1 d . . . . .
C31 C 0.3420(5) 0.1055(4) 0.3442(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.3733(6) 0.0553(4) 0.3210(3) 0.040(3) Uani 1 1 d . . . . .
H32A H 0.3965 0.0305 0.3491 0.060 Uiso 1 1 calc R U . . .
H32B H 0.4129 0.0663 0.3032 0.060 Uiso 1 1 calc R U . . .
H32C H 0.3303 0.0377 0.2963 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4129(5) 0.1316(4) 0.3818(3) 0.024(2) Uani 1 1 d . U . . .
C34 C 0.4597(5) 0.1676(4) 0.3641(3) 0.028(2) Uani 1 1 d . . . . .
H34 H 0.4463 0.1769 0.3284 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5242(5) 0.1900(4) 0.3959(3) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.5539 0.2155 0.3826 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5467(6) 0.1753(4) 0.4485(3) 0.037(3) Uani 1 1 d . . . . .
C37 C 0.4998(6) 0.1388(4) 0.4664(3) 0.033(3) Uani 1 1 d . . . . .
H37 H 0.5130 0.1289 0.5020 0.039 Uiso 1 1 calc R U . . .
C38 C 0.4358(5) 0.1173(4) 0.4339(3) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.4059 0.0919 0.4470 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6136(6) 0.2001(4) 0.4824(4) 0.037(3) Uani 1 1 d . . . . .
C40 C 0.6677(6) 0.2202(4) 0.5126(4) 0.036(3) Uani 1 1 d . . . . .
C41 C 0.7299(6) 0.2463(5) 0.5497(3) 0.036(3) Uani 1 1 d . . . . .
C42 C 0.7799(6) 0.2165(4) 0.5884(3) 0.039(3) Uani 1 1 d . . . . .
H42 H 0.7743 0.1788 0.5889 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8371(6) 0.2410(4) 0.6258(3) 0.036(3) Uani 1 1 d . . . . .
H43 H 0.8707 0.2204 0.6520 0.043 Uiso 1 1 calc R U . . .
C44 C 0.8455(6) 0.2954(4) 0.6250(3) 0.029(2) Uani 1 1 d . . . . .
C45 C 0.7967(6) 0.3260(4) 0.5872(3) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.8028 0.3637 0.5868 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7396(6) 0.3013(4) 0.5502(3) 0.039(3) Uani 1 1 d . . . . .
H46 H 0.7058 0.3224 0.5245 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9488(6) 0.2965(4) 0.7043(3) 0.035(3) Uani 1 1 d . . . . .
H47A H 0.9911 0.2784 0.6928 0.042 Uiso 1 1 calc R U . . .
H47B H 0.9193 0.2694 0.7186 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9815(6) 0.3380(4) 0.7443(3) 0.026(2) Uani 1 1 d . . . . .
C49 C 1.0591(6) 0.3388(4) 0.7706(3) 0.034(3) Uani 1 1 d . . . . .
H49 H 1.0943 0.3128 0.7639 0.041 Uiso 1 1 calc R U . . .
C50 C 1.0845(6) 0.3786(4) 0.8073(3) 0.034(3) Uani 1 1 d . . . . .
H50 H 1.1378 0.3804 0.8255 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0327(6) 0.4154(4) 0.8174(3) 0.037(3) Uani 1 1 d . . . . .
H51 H 1.0505 0.4421 0.8429 0.044 Uiso 1 1 calc R U . . .
C52 C 0.9316(6) 0.3756(4) 0.7560(3) 0.030(2) Uani 1 1 d . . . . .
H52 H 0.8780 0.3742 0.7385 0.036 Uiso 1 1 calc R U . . .
C53 C 0.2836(5) 0.0865(4) 0.3724(3) 0.027(2) Uani 1 1 d . . . . .
C54 C 0.2506(6) 0.0376(4) 0.3740(3) 0.037(3) Uani 1 1 d . . . . .
H54 H 0.2585 0.0070 0.3549 0.045 Uiso 1 1 calc R U . . .
C55 C 0.2020(6) 0.0403(4) 0.4095(3) 0.031(3) Uani 1 1 d . . . . .
H55 H 0.1723 0.0119 0.4184 0.038 Uiso 1 1 calc R U . . .
C56 C 0.2064(5) 0.0909(4) 0.4279(3) 0.029(2) Uani 1 1 d . . . . .
C57 C 0.1667(5) 0.1162(4) 0.4663(3) 0.026(2) Uani 1 1 d . . . . .
C58 C 0.1298(6) 0.0710(4) 0.4921(3) 0.041(3) Uani 1 1 d . . . . .
H58A H 0.1035 0.0866 0.5168 0.062 Uiso 1 1 calc R U . . .
H58B H 0.1707 0.0466 0.5104 0.062 Uiso 1 1 calc R U . . .
H58C H 0.0921 0.0513 0.4654 0.062 Uiso 1 1 calc R U . . .
C59 C 0.2231(6) 0.1465(4) 0.5100(3) 0.024(2) Uani 1 1 d . . . . .
C60 C 0.3024(6) 0.1334(4) 0.5260(3) 0.029(2) Uani 1 1 d . . . . .
H60 H 0.3225 0.1059 0.5085 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3516(6) 0.1599(4) 0.5667(3) 0.037(3) Uani 1 1 d . . . . .
H61 H 0.4052 0.1507 0.5768 0.044 Uiso 1 1 calc R U . . .
C62 C 0.3229(6) 0.2008(4) 0.5936(3) 0.026(2) Uani 1 1 d . . . . .
C63 C 0.2451(6) 0.2133(4) 0.5780(3) 0.032(3) Uani 1 1 d . . . . .
H63 H 0.2247 0.2404 0.5958 0.038 Uiso 1 1 calc R U . . .
C65 C 0.3765(6) 0.2282(4) 0.6355(3) 0.032(3) Uani 1 1 d . . . . .
C64 C 0.1955(6) 0.1869(4) 0.5366(3) 0.030(2) Uani 1 1 d . . . . .
H64 H 0.1422 0.1967 0.5263 0.036 Uiso 1 1 calc R U . . .
C66 C 0.4203(6) 0.2505(4) 0.6701(3) 0.032(3) Uani 1 1 d . . . . .
C67 C 0.4790(6) 0.2759(4) 0.7110(3) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.5363(6) 0.2443(4) 0.7434(3) 0.033(3) Uani 1 1 d . . . . .
H68 H 0.5361 0.2068 0.7382 0.039 Uiso 1 1 calc R U . . .
C69 C 0.5932(6) 0.2671(4) 0.7828(3) 0.033(3) Uani 1 1 d . . . . .
H69 H 0.6315 0.2457 0.8051 0.039 Uiso 1 1 calc R U . . .
C70 C 0.5925(5) 0.3225(4) 0.7886(3) 0.031(3) Uani 1 1 d . . . . .
C71 C 0.5357(5) 0.3539(4) 0.7566(3) 0.033(3) Uani 1 1 d . . . . .
H71 H 0.5362 0.3916 0.7611 0.039 Uiso 1 1 calc R U . . .
C72 C 0.4785(6) 0.3303(4) 0.7181(3) 0.033(3) Uani 1 1 d . . . . .
H72 H 0.4389 0.3515 0.6967 0.039 Uiso 1 1 calc R U . . .
C73 C 0.7084(6) 0.3217(4) 0.8598(3) 0.037(3) Uani 1 1 d . . . . .
H73A H 0.7290 0.2935 0.8409 0.044 Uiso 1 1 calc R U . . .
H73B H 0.6901 0.3050 0.8883 0.044 Uiso 1 1 calc R U . . .
C74 C 0.7698(5) 0.3635(4) 0.8806(4) 0.034(3) Uani 1 1 d . . . . .
C75 C 0.7935(6) 0.3798(5) 0.9321(3) 0.042(3) Uani 1 1 d . . . . .
H75 H 0.7722 0.3630 0.9574 0.051 Uiso 1 1 calc R U . . .
C76 C 0.8465(6) 0.4192(4) 0.9464(4) 0.036(3) Uani 1 1 d . . . . .
H76 H 0.8640 0.4293 0.9818 0.043 Uiso 1 1 calc R U . . .
C77 C 0.8745(6) 0.4443(4) 0.9094(4) 0.037(3) Uani 1 1 d . . . . .
H77 H 0.9104 0.4728 0.9191 0.044 Uiso 1 1 calc R U . . .
C78 C 0.8010(6) 0.3888(4) 0.8456(4) 0.034(3) Uani 1 1 d . . . . .
H78 H 0.7864 0.3777 0.8104 0.041 Uiso 1 1 calc R U . . .
C79 C 0.1028(6) 0.1531(4) 0.4377(3) 0.027(2) Uani 1 1 d . . . . .
C80 C 0.0248(6) 0.1496(4) 0.4276(3) 0.035(3) Uani 1 1 d . . . . .
H80 H -0.0034 0.1201 0.4360 0.042 Uiso 1 1 calc R U . . .
C81 C -0.0081(6) 0.1967(4) 0.4026(3) 0.033(3) Uani 1 1 d . . . . .
H81 H -0.0620 0.2045 0.3909 0.040 Uiso 1 1 calc R U . . .
C82 C 0.0523(5) 0.2295(4) 0.3982(3) 0.028(2) Uani 1 1 d . . . . .
C83 C 0.0541(5) 0.2869(4) 0.3812(3) 0.027(2) Uani 1 1 d . . . . .
C84 C -0.0282(5) 0.3102(4) 0.3724(3) 0.037(3) Uani 1 1 d . . . . .
H84A H -0.0467 0.3054 0.4038 0.055 Uiso 1 1 calc R U . . .
H84B H -0.0634 0.2916 0.3434 0.055 Uiso 1 1 calc R U . . .
H84C H -0.0272 0.3483 0.3644 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1080(5) 0.3188(4) 0.4249(3) 0.029(2) Uani 1 1 d . . . . .
C86 C 0.1028(6) 0.3115(4) 0.4763(3) 0.031(3) Uani 1 1 d . . . . .
H86 H 0.0650 0.2877 0.4832 0.037 Uiso 1 1 calc R U . . .
C87 C 0.1513(6) 0.3383(4) 0.5164(4) 0.038(3) Uani 1 1 d . . . . .
H87 H 0.1471 0.3320 0.5507 0.046 Uiso 1 1 calc R U . . .
C88 C 0.2060(6) 0.3742(4) 0.5086(4) 0.040(3) Uani 1 1 d . . . . .
C89 C 0.2109(6) 0.3825(4) 0.4573(3) 0.037(3) Uani 1 1 d . . . . .
H89 H 0.2477 0.4071 0.4505 0.044 Uiso 1 1 calc R U . . .
C90 C 0.1626(5) 0.3552(4) 0.4168(3) 0.031(2) Uani 1 1 d . . . . .
H90 H 0.1669 0.3615 0.3825 0.037 Uiso 1 1 calc R U . . .
C91 C 0.2623(7) 0.4003(4) 0.5504(4) 0.044(3) Uani 1 1 d . . . . .
C92 C 0.3112(7) 0.4207(4) 0.5827(4) 0.042(3) Uani 1 1 d . . . . .
C93 C 0.3777(7) 0.4415(4) 0.6197(4) 0.043(3) Uani 1 1 d . . . . .
C94 C 0.3722(6) 0.4742(4) 0.6609(4) 0.044(3) Uani 1 1 d . . . . .
H94 H 0.3224 0.4833 0.6656 0.053 Uiso 1 1 calc R U . . .
C95 C 0.4383(6) 0.4938(4) 0.6951(3) 0.034(3) Uani 1 1 d . . . . .
H95 H 0.4337 0.5156 0.7234 0.041 Uiso 1 1 calc R U . . .
C96 C 0.5102(6) 0.4817(4) 0.6884(4) 0.037(3) Uani 1 1 d . . . . .
C97 C 0.5177(7) 0.4485(4) 0.6475(4) 0.045(3) Uani 1 1 d . . . . .
H97 H 0.5678 0.4391 0.6437 0.055 Uiso 1 1 calc R U . . .
C98 C 0.4532(7) 0.4299(4) 0.6137(4) 0.051(3) Uani 1 1 d . . . . .
H98 H 0.4584 0.4088 0.5852 0.061 Uiso 1 1 calc R U . . .
C99 C 0.5803(6) 0.5348(4) 0.7599(4) 0.045(3) Uani 1 1 d . . . . .
H99A H 0.5498 0.5202 0.7832 0.054 Uiso 1 1 calc R U . . .
H99B H 0.5560 0.5687 0.7451 0.054 Uiso 1 1 calc R U . . .
C100 C 0.6617(6) 0.5446(4) 0.7897(4) 0.031(2) Uani 1 1 d . . . . .
C101 C 0.6775(7) 0.5811(4) 0.8296(4) 0.040(3) Uani 1 1 d . . . . .
H101 H 0.6365 0.6010 0.8376 0.048 Uiso 1 1 calc R U . . .
C102 C 0.7532(6) 0.5884(4) 0.8580(4) 0.040(3) Uani 1 1 d . . . . .
H102 H 0.7644 0.6138 0.8853 0.048 Uiso 1 1 calc R U . . .
C103 C 0.8122(7) 0.5593(4) 0.8471(4) 0.039(3) Uani 1 1 d . . . . .
H103 H 0.8640 0.5643 0.8672 0.047 Uiso 1 1 calc R U . . .
C104 C 0.7228(7) 0.5160(4) 0.7804(3) 0.037(3) Uani 1 1 d . . . . .
H104 H 0.7120 0.4899 0.7537 0.045 Uiso 1 1 calc R U . . .
O1B O 0.2761(3) 0.2352(2) 0.41142(19) 0.0265(15) Uani 1 1 d . . . . .
N1B N 0.3338(5) 0.2604(3) 0.4444(3) 0.030(2) Uani 1 1 d . . . . .
C1B C 0.4004(6) 0.2711(4) 0.4300(4) 0.045(3) Uani 1 1 d . . . . .
H1B H 0.4053 0.2615 0.3964 0.053 Uiso 1 1 calc R U . . .
C2B C 0.4602(6) 0.2959(4) 0.4643(4) 0.049(3) Uani 1 1 d . . . . .
H2B H 0.5067 0.3037 0.4544 0.059 Uiso 1 1 calc R U . . .
C3B C 0.4542(6) 0.3097(4) 0.5128(4) 0.040(3) Uani 1 1 d . . . . .
H3B H 0.4964 0.3264 0.5367 0.048 Uiso 1 1 calc R U . . .
C4B C 0.3868(6) 0.2991(4) 0.5263(3) 0.038(3) Uani 1 1 d . . . . .
H4B H 0.3823 0.3076 0.5602 0.046 Uiso 1 1 calc R U . . .
C5B C 0.3252(6) 0.2761(4) 0.4912(3) 0.033(3) Uani 1 1 d . . . . .
H5B H 0.2769 0.2713 0.4998 0.040 Uiso 1 1 calc R U . . .
N1C N 0.2693(5) 0.5980(4) 0.2934(3) 0.048(3) Uani 1 1 d . . . . .
C1C C 0.3026(7) 0.6349(5) 0.3121(4) 0.040(3) Uani 1 1 d . . . . .
C2C C 0.3469(6) 0.6799(4) 0.3368(4) 0.045(3) Uani 1 1 d . . . . .
H2C1 H 0.4022 0.6737 0.3393 0.067 Uiso 1 1 calc R U . . .
H2C2 H 0.3389 0.6844 0.3716 0.067 Uiso 1 1 calc R U . . .
H2C3 H 0.3297 0.7121 0.3163 0.067 Uiso 1 1 calc R U . . .
B1D B 0.7869(4) 0.2727(3) 0.2604(4) 0.047(2) Uani 1 1 d D U . . .
F1D F 0.8478(14) 0.2995(10) 0.2476(14) 0.064(6) Uani 0.5 1 d D U P A 2
F2D F 0.7187(12) 0.2873(15) 0.2242(10) 0.062(4) Uani 0.5 1 d D U P A 2
F3D F 0.7906(15) 0.2692(8) 0.3101(8) 0.071(5) Uani 0.5 1 d D U P A 2
F4D F 0.8004(15) 0.2218(5) 0.2437(7) 0.059(5) Uani 0.5 1 d D U P A 2
F1D' F 0.8416(14) 0.3095(10) 0.2524(13) 0.049(5) Uani 0.5 1 d D U P A 1
F2D' F 0.7130(11) 0.2895(16) 0.2334(11) 0.062(4) Uani 0.5 1 d D U P A 1
F3D' F 0.7775(14) 0.2894(8) 0.3119(8) 0.058(5) Uani 0.5 1 d . U P A 1
F4D' F 0.7994(16) 0.2187(5) 0.2620(7) 0.060(5) Uani 0.5 1 d D U P A 1
B1E B -0.0315(8) 0.4269(7) 0.0982(5) 0.060(3) Uani 0.6 1 d D U P B 1
F1E F -0.0010(8) 0.4368(7) 0.0562(5) 0.118(5) Uani 0.6 1 d D U P B 1
F2E F -0.1105(6) 0.4167(9) 0.0806(5) 0.059(4) Uani 0.6 1 d D U P B 1
F3E F 0.0072(9) 0.3859(6) 0.1275(6) 0.122(5) Uani 0.6 1 d D U P B 1
F4E F -0.0196(12) 0.4721(7) 0.1295(6) 0.064(5) Uani 0.6 1 d D U P B 1
B1E' B -0.0313(11) 0.4246(7) 0.1059(7) 0.060(3) Uani 0.4 1 d D U P C 2
F1E' F -0.0979(11) 0.4196(14) 0.0659(9) 0.069(6) Uani 0.4 1 d D U P C 2
F2E' F -0.0395(13) 0.3908(8) 0.1458(6) 0.085(5) Uani 0.4 1 d D U P C 2
F3E' F -0.0037(16) 0.4732(9) 0.1151(9) 0.048(5) Uani 0.4 1 d D U P C 2
F4E' F 0.0205(9) 0.3963(7) 0.0845(8) 0.068(4) Uani 0.4 1 d D U P C 2
C1S C 0.4151(9) 0.5216(5) 0.0582(4) 0.066(5) Uani 0.5 1 d D U P D 1
H1S H 0.4503 0.5459 0.0448 0.079 Uiso 0.5 1 calc R U P D 1
Cl1S Cl 0.3907(6) 0.5549(3) 0.1098(3) 0.0388(19) Uani 0.5 1 d D U P D 1
Cl2S Cl 0.3339(9) 0.5106(6) 0.0075(4) 0.051(3) Uani 0.5 1 d D U P D 1
Cl3S Cl 0.4680(7) 0.4640(4) 0.0801(4) 0.080(4) Uani 0.5 1 d D U P D 1
C1S' C 0.4066(9) 0.5282(7) 0.0562(5) 0.095(6) Uani 0.5 1 d D U P E 2
H1S' H 0.4341 0.5627 0.0541 0.114 Uiso 0.5 1 calc R U P E 2
Cl4S Cl 0.3769(8) 0.5303(6) 0.1139(5) 0.140(6) Uani 0.5 1 d D U P E 2
Cl5S Cl 0.3284(11) 0.5262(8) 0.0025(5) 0.092(6) Uani 0.5 1 d D U P E 2
Cl6S Cl 0.4748(7) 0.4780(4) 0.0581(3) 0.057(3) Uani 0.5 1 d D U P E 2
Cl1R Cl 0.5556(3) 0.10602(16) 0.68047(15) 0.1162(17) Uani 1 1 d D . . . .
Cl2R Cl 0.56805(19) 0.19235(13) 0.61344(11) 0.0652(9) Uani 1 1 d D . . . .
Cl3R Cl 0.6505(2) 0.09515(14) 0.60693(13) 0.0777(10) Uani 1 1 d . . . . .
C1R C 0.6186(6) 0.1387(4) 0.6465(4) 0.061(4) Uani 1 1 d D . . . .
H1R H 0.6649 0.1527 0.6727 0.073 Uiso 1 1 calc R U . . .
N1Q N 0.0630(7) 0.2665(5) 0.6022(4) 0.075(4) Uani 1 1 d . . . . .
C1Q C 0.0156(9) 0.2430(7) 0.5747(5) 0.068(4) Uani 1 1 d . . . . .
C2Q C -0.0433(8) 0.2117(6) 0.5392(5) 0.077(4) Uani 1 1 d . . . . .
H2Q1 H -0.0289 0.2077 0.5062 0.116 Uiso 1 1 calc R U . . .
H2Q2 H -0.0936 0.2299 0.5332 0.116 Uiso 1 1 calc R U . . .
H2Q3 H -0.0470 0.1764 0.5542 0.116 Uiso 1 1 calc R U . . .
C1T C 0.2814(17) 0.6785(13) 0.6233(11) 0.080(9) Uani 0.1 1 d D U P F 2
H1T H 0.2689 0.7092 0.6439 0.096 Uiso 0.1 1 calc R U P F 2
Cl1T Cl 0.306(2) 0.621(2) 0.6638(16) 0.089(10) Uani 0.1 1 d D U P F 2
Cl2T Cl 0.3608(17) 0.6956(12) 0.5969(11) 0.067(8) Uani 0.1 1 d D U P F 2
Cl3T Cl 0.1992(16) 0.6634(17) 0.5715(14) 0.078(9) Uani 0.1 1 d D U P F 2
C1U C 0.2225(5) 0.5949(4) 0.6936(3) 0.086(5) Uani 0.4 1 d D U P G 1
H1U H 0.1972 0.6296 0.6981 0.103 Uiso 0.4 1 calc R U P G 1
Cl1U Cl 0.1651(4) 0.5603(3) 0.6391(3) 0.068(2) Uani 0.4 1 d D U P G 1
Cl2U Cl 0.2312(7) 0.5546(5) 0.7496(3) 0.126(4) Uani 0.4 1 d D U P G 1
Cl3U Cl 0.3168(5) 0.6067(4) 0.6845(4) 0.090(3) Uani 0.4 1 d D U P G 1
C1W C 0.1243(6) 0.4139(5) 0.6812(4) 0.062(5) Uani 0.3 1 d D U P H 1
H1W H 0.1396 0.3801 0.7011 0.074 Uiso 0.3 1 calc R U P H 1
Cl1W Cl 0.1769(5) 0.4210(4) 0.6331(3) 0.055(3) Uani 0.3 1 d D U P H 1
Cl2W Cl 0.1452(7) 0.4699(5) 0.7237(4) 0.083(3) Uani 0.3 1 d D U P H 1
Cl3W Cl 0.0235(5) 0.4126(4) 0.6498(4) 0.076(3) Uani 0.3 1 d D U P H 1
C1X C 0.2385(7) 0.6445(5) 0.6339(5) 0.098(6) Uani 0.3 1 d D U P I 3
H1X H 0.2187 0.6638 0.6608 0.118 Uiso 0.3 1 calc R U P I 3
Cl1X Cl 0.2244(9) 0.6848(5) 0.5775(5) 0.098(4) Uani 0.3 1 d D U P I 3
Cl2X Cl 0.1872(7) 0.5834(5) 0.6185(5) 0.097(4) Uani 0.3 1 d D U P I 3
Cl3X Cl 0.3392(7) 0.6307(6) 0.6586(6) 0.103(5) Uani 0.3 1 d D U P I 3
C1Y C 0.2056(7) 0.6804(5) 0.5826(5) 0.094(7) Uani 0.25 1 d D U P J 1
H1Y H 0.1920 0.6760 0.6165 0.113 Uiso 0.25 1 calc R U P J 1
Cl1Y Cl 0.1591(7) 0.6299(5) 0.5387(6) 0.106(5) Uani 0.25 1 d D U P J 1
Cl2Y Cl 0.1742(8) 0.7439(5) 0.5558(6) 0.117(5) Uani 0.25 1 d D U P J 1
Cl3Y Cl 0.3081(6) 0.6767(5) 0.5919(4) 0.066(4) Uani 0.25 1 d D U P J 1
C1Z C 0.1925(11) 0.5677(8) 0.7416(7) 0.160(8) Uani 0.2 1 d D U P K 3
H1Z H 0.1573 0.5869 0.7119 0.192 Uiso 0.2 1 calc R U P K 3
Cl1Z Cl 0.2909(13) 0.5773(10) 0.7398(9) 0.142(7) Uani 0.2 1 d D U P K 3
Cl2Z Cl 0.1782(15) 0.5925(10) 0.8011(9) 0.164(8) Uani 0.2 1 d D U P K 3
Cl3Z Cl 0.1708(17) 0.4983(9) 0.7372(12) 0.164(8) Uani 0.2 1 d D U P K 3
C1AA C 0.0288(13) 0.4174(8) 0.5530(8) 0.090(9) Uani 0.1 1 d D U P L 3
H1AA H 0.0687 0.3943 0.5432 0.108 Uiso 0.1 1 calc R U P L 3
Cl1A Cl 0.0314(19) 0.4068(12) 0.6194(8) 0.072(8) Uani 0.1 1 d D U P L 3
Cl2A Cl 0.049(2) 0.4854(11) 0.5429(13) 0.101(9) Uani 0.1 1 d D U P L 3
Cl3A Cl -0.0648(17) 0.4009(13) 0.5138(10) 0.103(9) Uani 0.1 1 d D U P L 3
C1AB C 0.0322(14) 0.4344(8) 0.5282(10) 0.109(9) Uani 0.1 1 d D U P M -4
H1AB H 0.0571 0.4000 0.5221 0.131 Uiso 0.1 1 calc R U P M -4
Cl1B Cl 0.003(2) 0.4304(16) 0.5870(11) 0.116(9) Uani 0.1 1 d D U P M -4
Cl2B Cl -0.0498(17) 0.4470(16) 0.4757(11) 0.124(10) Uani 0.1 1 d D U P M -4
Cl3B Cl 0.0999(15) 0.4875(11) 0.5322(11) 0.068(7) Uani 0.1 1 d D U P M -4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N5 2.006(8) . ?
Pd1 N6 2.012(8) . ?
Pd1 N8 2.019(8) . ?
Pd1 N7 2.027(8) . ?
O1 C18 1.358(11) . ?
O1 C21 1.392(12) . ?
O2 C44 1.375(10) . ?
O2 C47 1.462(10) . ?
O3 C70 1.388(11) . ?
O3 C73 1.430(11) . ?
O4 C96 1.367(11) . ?
O4 C99 1.423(10) . ?
N1 C1 1.369(11) . ?
N1 C4 1.386(10) . ?
N1 H1N 0.8800 . ?
N2 C30 1.353(11) . ?
N2 C27 1.394(11) . ?
N2 H2N 0.8800 . ?
N3 C53 1.368(11) . ?
N3 C56 1.375(11) . ?
N3 H3N 0.8800 . ?
N4 C82 1.373(11) . ?
N4 C79 1.374(11) . ?
N4 H4N 0.8800 . ?
N5 C25 1.337(13) . ?
N5 C26 1.343(11) . ?
N6 C52 1.339(11) . ?
N6 C51 1.360(12) . ?
N7 C77 1.342(11) . ?
N7 C78 1.355(12) . ?
N8 C104 1.346(12) . ?
N8 C103 1.373(12) . ?
C1 C2 1.349(12) . ?
C1 C83 1.516(11) . ?
C2 C3 1.431(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.355(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(13) . ?
C5 C27 1.510(13) . ?
C5 C6 1.543(12) . ?
C5 C7 1.559(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(13) . ?
C7 C12 1.403(13) . ?
C8 C9 1.384(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(13) . ?
C10 C13 1.437(15) . ?
C11 C12 1.342(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.187(14) . ?
C14 C15 1.443(15) . ?
C15 C20 1.368(14) . ?
C15 C16 1.421(14) . ?
C16 C17 1.387(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(14) . ?
C19 C20 1.376(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.522(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.369(14) . ?
C22 C26 1.383(13) . ?
C23 C24 1.392(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.369(12) . ?
C28 C29 1.386(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.510(12) . ?
C31 C53 1.505(12) . ?
C31 C33 1.544(12) . ?
C31 C32 1.562(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.385(12) . ?
C33 C38 1.393(11) . ?
C34 C35 1.363(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(13) . ?
C36 C39 1.441(14) . ?
C37 C38 1.355(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.200(13) . ?
C40 C41 1.440(14) . ?
C41 C46 1.389(13) . ?
C41 C42 1.396(13) . ?
C42 C43 1.376(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(13) . ?
C45 C46 1.371(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.498(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.381(12) . ?
C48 C52 1.382(12) . ?
C49 C50 1.389(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.362(13) . ?
C54 C55 1.433(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.355(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.519(12) . ?
C57 C79 1.512(13) . ?
C57 C59 1.534(12) . ?
C57 C58 1.552(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C64 1.393(12) . ?
C59 C60 1.405(12) . ?
C60 C61 1.382(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.416(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(12) . ?
C62 C65 1.445(13) . ?
C63 C64 1.394(12) . ?
C63 H63 0.9500 . ?
C65 C66 1.186(12) . ?
C64 H64 0.9500 . ?
C66 C67 1.454(13) . ?
C67 C72 1.374(13) . ?
C67 C68 1.402(13) . ?
C68 C69 1.383(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(13) . ?
C71 C72 1.382(12) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.512(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C78 1.356(12) . ?
C74 C75 1.391(12) . ?
C75 C76 1.352(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.365(13) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.347(12) . ?
C80 C81 1.409(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.378(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.512(13) . ?
C83 C85 1.534(12) . ?
C83 C84 1.536(12) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C90 1.386(12) . ?
C85 C86 1.406(11) . ?
C86 C87 1.369(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.376(13) . ?
C87 H87 0.9500 . ?
C88 C89 1.405(12) . ?
C88 C91 1.453(14) . ?
C89 C90 1.380(12) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.174(13) . ?
C92 C93 1.434(14) . ?
C93 C94 1.394(13) . ?
C93 C98 1.420(15) . ?
C94 C95 1.382(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.368(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.403(13) . ?
C97 C98 1.350(14) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.486(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C104 1.373(13) . ?
C100 C101 1.377(12) . ?
C101 C102 1.380(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.364(13) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O1B N1B 1.332(9) . ?
N1B C5B 1.352(10) . ?
N1B C1B 1.360(11) . ?
C1B C2B 1.364(14) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.368(13) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.358(13) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(13) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C1C 1.142(12) . ?
C1C C2C 1.436(15) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
B1D F3D 1.31(2) . ?
B1D F4D' 1.370(10) . ?
B1D F1D 1.387(10) . ?
B1D F4D 1.392(9) . ?
B1D F1D' 1.393(10) . ?
B1D F2D' 1.394(7) . ?
B1D F2D 1.396(7) . ?
B1D F3D' 1.48(2) . ?
B1E F3E 1.366(19) . ?
B1E F1E 1.383(10) . ?
B1E F2E 1.387(7) . ?
B1E F4E 1.389(10) . ?
B1E' F3E' 1.31(2) . ?
B1E' F1E' 1.385(11) . ?
B1E' F4E' 1.392(11) . ?
B1E' F2E' 1.397(9) . ?
C1S Cl2S 1.733(8) . ?
C1S Cl3S 1.741(8) . ?
C1S Cl1S 1.752(8) . ?
C1S H1S 1.0000 . ?
C1S' Cl5S 1.727(9) . ?
C1S' Cl6S 1.737(9) . ?
C1S' Cl4S 1.746(9) . ?
C1S' H1S' 1.0000 . ?
Cl1R C1R 1.804(8) . ?
Cl2R C1R 1.729(8) . ?
Cl3R C1R 1.709(11) . ?
C1R H1R 1.0000 . ?
N1Q C1Q 1.134(17) . ?
C1Q C2Q 1.451(19) . ?
C2Q H2Q1 0.9800 . ?
C2Q H2Q2 0.9800 . ?
C2Q H2Q3 0.9800 . ?
C1T Cl2T 1.779(5) . ?
C1T Cl3T 1.779(5) . ?
C1T Cl1T 1.780(5) . ?
C1T H1T 1.0000 . ?
C1U Cl2U 1.777(4) . ?
C1U Cl1U 1.777(4) . ?
C1U Cl3U 1.777(4) . ?
C1U H1U 1.0000 . ?
C1W Cl1W 1.775(5) . ?
C1W Cl3W 1.776(5) . ?
C1W Cl2W 1.781(5) . ?
C1W H1W 1.0000 . ?
C1X Cl2X 1.776(5) . ?
C1X Cl1X 1.777(5) . ?
C1X Cl3X 1.778(5) . ?
C1X H1X 1.0000 . ?
C1Y Cl2Y 1.776(5) . ?
C1Y Cl3Y 1.777(5) . ?
C1Y Cl1Y 1.777(5) . ?
C1Y H1Y 1.0000 . ?
C1Z Cl2Z 1.778(4) . ?
C1Z Cl1Z 1.778(4) . ?
C1Z Cl3Z 1.778(4) . ?
C1Z H1Z 1.0000 . ?
C1AA Cl2A 1.776(4) . ?
C1AA Cl3A 1.776(4) . ?
C1AA Cl1A 1.777(4) . ?
C1AA H1AA 1.0000 . ?
C1AB Cl2B 1.776(4) . ?
C1AB Cl3B 1.777(4) . ?
C1AB Cl1B 1.778(4) . ?
C1AB H1AB 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
N5 Pd1 N6 87.0(3) . . ?
N5 Pd1 N8 93.6(3) . . ?
N6 Pd1 N8 176.0(3) . . ?
N5 Pd1 N7 177.4(3) . . ?
N6 Pd1 N7 92.6(3) . . ?
N8 Pd1 N7 86.6(3) . . ?
C18 O1 C21 116.9(8) . . ?
C44 O2 C47 117.7(7) . . ?
C70 O3 C73 118.7(8) . . ?
C96 O4 C99 118.6(8) . . ?
C1 N1 C4 110.3(8) . . ?
C1 N1 H1N 124.8 . . ?
C4 N1 H1N 124.8 . . ?
C30 N2 C27 110.7(7) . . ?
C30 N2 H2N 124.6 . . ?
C27 N2 H2N 124.6 . . ?
C53 N3 C56 110.8(8) . . ?
C53 N3 H3N 124.6 . . ?
C56 N3 H3N 124.6 . . ?
C82 N4 C79 110.5(8) . . ?
C82 N4 H4N 124.8 . . ?
C79 N4 H4N 124.8 . . ?
C25 N5 C26 119.0(9) . . ?
C25 N5 Pd1 120.3(7) . . ?
C26 N5 Pd1 119.7(7) . . ?
C52 N6 C51 119.1(8) . . ?
C52 N6 Pd1 118.3(7) . . ?
C51 N6 Pd1 122.4(6) . . ?
C77 N7 C78 119.2(9) . . ?
C77 N7 Pd1 124.0(7) . . ?
C78 N7 Pd1 116.3(6) . . ?
C104 N8 C103 118.2(9) . . ?
C104 N8 Pd1 120.4(6) . . ?
C103 N8 Pd1 119.9(7) . . ?
C2 C1 N1 108.3(8) . . ?
C2 C1 C83 129.6(9) . . ?
N1 C1 C83 122.0(8) . . ?
C1 C2 C3 106.2(8) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 109.5(8) . . ?
C4 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
C3 C4 N1 105.5(8) . . ?
C3 C4 C5 131.2(8) . . ?
N1 C4 C5 123.2(9) . . ?
C27 C5 C4 111.3(8) . . ?
C27 C5 C6 108.1(7) . . ?
C4 C5 C6 108.0(8) . . ?
C27 C5 C7 111.0(8) . . ?
C4 C5 C7 111.5(8) . . ?
C6 C5 C7 106.9(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 117.7(9) . . ?
C8 C7 C5 121.6(9) . . ?
C12 C7 C5 120.6(9) . . ?
C9 C8 C7 120.2(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 121.6(10) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 117.4(10) . . ?
C9 C10 C13 120.9(10) . . ?
C11 C10 C13 121.5(10) . . ?
C12 C11 C10 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 121.9(10) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C14 C13 C10 171.6(12) . . ?
C13 C14 C15 178.2(12) . . ?
C20 C15 C16 118.6(10) . . ?
C20 C15 C14 123.5(10) . . ?
C16 C15 C14 117.9(10) . . ?
C17 C16 C15 119.9(11) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.0(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 C18 C19 126.5(10) . . ?
O1 C18 C17 114.5(10) . . ?
C19 C18 C17 119.0(10) . . ?
C20 C19 C18 120.5(10) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C15 C20 C19 122.0(10) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
O1 C21 C22 108.2(9) . . ?
O1 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O1 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C23 C22 C26 117.4(9) . . ?
C23 C22 C21 123.2(9) . . ?
C26 C22 C21 119.4(9) . . ?
C22 C23 C24 119.5(10) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.1(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N5 C25 C24 120.3(9) . . ?
N5 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N5 C26 C22 123.8(10) . . ?
N5 C26 H26 118.1 . . ?
C22 C26 H26 118.1 . . ?
C28 C27 N2 106.1(9) . . ?
C28 C27 C5 130.4(8) . . ?
N2 C27 C5 123.3(8) . . ?
C27 C28 C29 108.0(8) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
C30 C29 C28 109.1(9) . . ?
C30 C29 H29 125.4 . . ?
C28 C29 H29 125.4 . . ?
N2 C30 C29 106.1(8) . . ?
N2 C30 C31 122.5(7) . . ?
C29 C30 C31 131.3(9) . . ?
C53 C31 C30 111.5(8) . . ?
C53 C31 C33 111.2(7) . . ?
C30 C31 C33 110.6(8) . . ?
C53 C31 C32 107.6(8) . . ?
C30 C31 C32 109.3(7) . . ?
C33 C31 C32 106.5(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.1(8) . . ?
C34 C33 C31 121.1(8) . . ?
C38 C33 C31 121.6(8) . . ?
C35 C34 C33 122.7(9) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 119.6(10) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 117.9(9) . . ?
C37 C36 C39 122.4(8) . . ?
C35 C36 C39 119.6(10) . . ?
C38 C37 C36 121.1(9) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C33 121.6(9) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C40 C39 C36 176.8(10) . . ?
C39 C40 C41 177.0(11) . . ?
C46 C41 C42 117.9(9) . . ?
C46 C41 C40 121.9(10) . . ?
C42 C41 C40 120.1(10) . . ?
C43 C42 C41 121.0(10) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 119.6(9) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 O2 125.6(8) . . ?
C43 C44 C45 120.8(9) . . ?
O2 C44 C45 113.6(9) . . ?
C46 C45 C44 119.2(10) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 121.5(10) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O2 C47 C48 105.9(7) . . ?
O2 C47 H47A 110.6 . . ?
C48 C47 H47A 110.6 . . ?
O2 C47 H47B 110.6 . . ?
C48 C47 H47B 110.6 . . ?
H47A C47 H47B 108.7 . . ?
C49 C48 C52 119.4(8) . . ?
C49 C48 C47 122.0(8) . . ?
C52 C48 C47 118.5(9) . . ?
C48 C49 C50 118.3(9) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C51 C50 C49 120.2(9) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
N6 C51 C50 120.8(9) . . ?
N6 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
N6 C52 C48 122.1(9) . . ?
N6 C52 H52 119.0 . . ?
C48 C52 H52 119.0 . . ?
C54 C53 N3 106.5(8) . . ?
C54 C53 C31 131.0(9) . . ?
N3 C53 C31 122.5(9) . . ?
C53 C54 C55 108.3(8) . . ?
C53 C54 H54 125.9 . . ?
C55 C54 H54 125.9 . . ?
C56 C55 C54 107.0(9) . . ?
C56 C55 H55 126.5 . . ?
C54 C55 H55 126.5 . . ?
C55 C56 N3 107.4(9) . . ?
C55 C56 C57 129.8(9) . . ?
N3 C56 C57 122.7(9) . . ?
C79 C57 C56 109.4(7) . . ?
C79 C57 C59 110.1(8) . . ?
C56 C57 C59 113.1(8) . . ?
C79 C57 C58 108.8(8) . . ?
C56 C57 C58 108.2(8) . . ?
C59 C57 C58 107.0(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C64 C59 C60 118.0(8) . . ?
C64 C59 C57 120.0(9) . . ?
C60 C59 C57 122.0(8) . . ?
C61 C60 C59 121.0(9) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 120.6(9) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 118.2(8) . . ?
C63 C62 C65 122.9(9) . . ?
C61 C62 C65 118.8(9) . . ?
C62 C63 C64 121.3(9) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C66 C65 C62 179.6(12) . . ?
C59 C64 C63 121.0(9) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C65 C66 C67 175.3(11) . . ?
C72 C67 C68 120.3(9) . . ?
C72 C67 C66 120.6(9) . . ?
C68 C67 C66 119.1(10) . . ?
C69 C68 C67 120.9(10) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 118.0(9) . . ?
C68 C69 H69 121.0 . . ?
C70 C69 H69 121.0 . . ?
O3 C70 C71 114.8(9) . . ?
O3 C70 C69 124.0(9) . . ?
C71 C70 C69 121.2(9) . . ?
C72 C71 C70 119.9(10) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C67 C72 C71 119.8(9) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
O3 C73 C74 104.3(8) . . ?
O3 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
O3 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C78 C74 C75 117.8(10) . . ?
C78 C74 C73 116.9(8) . . ?
C75 C74 C73 125.2(9) . . ?
C76 C75 C74 120.7(10) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 119.1(9) . . ?
C75 C76 H76 120.5 . . ?
C77 C76 H76 120.5 . . ?
N7 C77 C76 121.4(10) . . ?
N7 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
N7 C78 C74 121.9(9) . . ?
N7 C78 H78 119.1 . . ?
C74 C78 H78 119.1 . . ?
C80 C79 N4 106.9(9) . . ?
C80 C79 C57 131.6(9) . . ?
N4 C79 C57 121.3(8) . . ?
C79 C80 C81 108.8(9) . . ?
C79 C80 H80 125.6 . . ?
C81 C80 H80 125.6 . . ?
C82 C81 C80 107.5(9) . . ?
C82 C81 H81 126.3 . . ?
C80 C81 H81 126.3 . . ?
N4 C82 C81 106.3(8) . . ?
N4 C82 C83 121.4(8) . . ?
C81 C82 C83 131.9(9) . . ?
C82 C83 C1 112.0(7) . . ?
C82 C83 C85 108.8(7) . . ?
C1 C83 C85 111.9(8) . . ?
C82 C83 C84 108.4(8) . . ?
C1 C83 C84 107.6(7) . . ?
C85 C83 C84 107.9(8) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 117.1(8) . . ?
C90 C85 C83 123.5(8) . . ?
C86 C85 C83 119.4(9) . . ?
C87 C86 C85 120.9(9) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 122.2(9) . . ?
C86 C87 H87 118.9 . . ?
C88 C87 H87 118.9 . . ?
C87 C88 C89 117.5(9) . . ?
C87 C88 C91 123.7(9) . . ?
C89 C88 C91 118.7(10) . . ?
C90 C89 C88 120.6(9) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C89 C90 C85 121.8(9) . . ?
C89 C90 H90 119.1 . . ?
C85 C90 H90 119.1 . . ?
C92 C91 C88 176.0(12) . . ?
C91 C92 C93 172.8(12) . . ?
C94 C93 C98 117.6(10) . . ?
C94 C93 C92 123.2(11) . . ?
C98 C93 C92 119.1(10) . . ?
C95 C94 C93 120.8(10) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C96 C95 C94 120.1(9) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
O4 C96 C95 126.3(9) . . ?
O4 C96 C97 113.2(9) . . ?
C95 C96 C97 120.4(10) . . ?
C98 C97 C96 119.5(11) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C97 C98 C93 121.4(10) . . ?
C97 C98 H98 119.3 . . ?
C93 C98 H98 119.3 . . ?
O4 C99 C100 109.3(8) . . ?
O4 C99 H99A 109.8 . . ?
C100 C99 H99A 109.8 . . ?
O4 C99 H99B 109.8 . . ?
C100 C99 H99B 109.8 . . ?
H99A C99 H99B 108.3 . . ?
C104 C100 C101 118.0(9) . . ?
C104 C100 C99 121.6(9) . . ?
C101 C100 C99 120.3(9) . . ?
C100 C101 C102 119.4(10) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C103 C102 C101 120.5(9) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 N8 120.5(10) . . ?
C102 C103 H103 119.8 . . ?
N8 C103 H103 119.8 . . ?
N8 C104 C100 123.3(9) . . ?
N8 C104 H104 118.3 . . ?
C100 C104 H104 118.3 . . ?
O1B N1B C5B 120.0(8) . . ?
O1B N1B C1B 119.2(8) . . ?
C5B N1B C1B 120.8(9) . . ?
N1B C1B C2B 119.0(9) . . ?
N1B C1B H1B 120.5 . . ?
C2B C1B H1B 120.5 . . ?
C1B C2B C3B 121.1(10) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B H2B 119.4 . . ?
C4B C3B C2B 118.9(10) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 120.3(9) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
N1B C5B C4B 119.6(9) . . ?
N1B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
N1C C1C C2C 177.7(13) . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
F3D B1D F1D 115.9(18) . . ?
F3D B1D F4D 107.0(11) . . ?
F1D B1D F4D 99.1(15) . . ?
F4D' B1D F1D' 123.0(17) . . ?
F4D' B1D F2D' 116(2) . . ?
F1D' B1D F2D' 108.9(18) . . ?
F3D B1D F2D 122.0(16) . . ?
F1D B1D F2D 107.3(16) . . ?
F4D B1D F2D 102.0(15) . . ?
F4D' B1D F3D' 107.8(13) . . ?
F1D' B1D F3D' 101.6(16) . . ?
F2D' B1D F3D' 94.7(16) . . ?
F3E B1E F1E 110.7(11) . . ?
F3E B1E F2E 112.1(12) . . ?
F1E B1E F2E 109.1(9) . . ?
F3E B1E F4E 106.9(14) . . ?
F1E B1E F4E 108.0(10) . . ?
F2E B1E F4E 109.9(16) . . ?
F3E' B1E' F1E' 115.8(18) . . ?
F3E' B1E' F4E' 107.2(12) . . ?
F1E' B1E' F4E' 99.4(15) . . ?
F3E' B1E' F2E' 121.7(16) . . ?
F1E' B1E' F2E' 107.4(16) . . ?
F4E' B1E' F2E' 102.0(14) . . ?
Cl2S C1S Cl3S 113.8(7) . . ?
Cl2S C1S Cl1S 111.5(6) . . ?
Cl3S C1S Cl1S 110.5(6) . . ?
Cl2S C1S H1S 106.9 . . ?
Cl3S C1S H1S 106.9 . . ?
Cl1S C1S H1S 106.9 . . ?
Cl5S C1S' Cl6S 114.4(8) . . ?
Cl5S C1S' Cl4S 111.8(7) . . ?
Cl6S C1S' Cl4S 111.0(7) . . ?
Cl5S C1S' H1S' 106.4 . . ?
Cl6S C1S' H1S' 106.4 . . ?
Cl4S C1S' H1S' 106.4 . . ?
Cl3R C1R Cl2R 113.1(5) . . ?
Cl3R C1R Cl1R 111.3(6) . . ?
Cl2R C1R Cl1R 107.4(5) . . ?
Cl3R C1R H1R 108.3 . . ?
Cl2R C1R H1R 108.3 . . ?
Cl1R C1R H1R 108.3 . . ?
N1Q C1Q C2Q 178.2(17) . . ?
C1Q C2Q H2Q1 109.5 . . ?
C1Q C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
C1Q C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
Cl2T C1T Cl3T 108.8(7) . . ?
Cl2T C1T Cl1T 109.3(7) . . ?
Cl3T C1T Cl1T 109.4(7) . . ?
Cl2T C1T H1T 109.8 . . ?
Cl3T C1T H1T 109.8 . . ?
Cl1T C1T H1T 109.8 . . ?
Cl2U C1U Cl1U 108.6(4) . . ?
Cl2U C1U Cl3U 108.9(4) . . ?
Cl1U C1U Cl3U 109.6(4) . . ?
Cl2U C1U H1U 109.9 . . ?
Cl1U C1U H1U 109.9 . . ?
Cl3U C1U H1U 109.9 . . ?
Cl1W C1W Cl3W 108.3(6) . . ?
Cl1W C1W Cl2W 108.5(6) . . ?
Cl3W C1W Cl2W 109.8(6) . . ?
Cl1W C1W H1W 110.1 . . ?
Cl3W C1W H1W 110.1 . . ?
Cl2W C1W H1W 110.1 . . ?
Cl2X C1X Cl1X 109.9(6) . . ?
Cl2X C1X Cl3X 109.3(6) . . ?
Cl1X C1X Cl3X 109.8(6) . . ?
Cl2X C1X H1X 109.3 . . ?
Cl1X C1X H1X 109.3 . . ?
Cl3X C1X H1X 109.3 . . ?
Cl2Y C1Y Cl3Y 108.0(6) . . ?
Cl2Y C1Y Cl1Y 109.0(6) . . ?
Cl3Y C1Y Cl1Y 110.2(6) . . ?
Cl2Y C1Y H1Y 109.9 . . ?
Cl3Y C1Y H1Y 109.9 . . ?
Cl1Y C1Y H1Y 109.9 . . ?
Cl2Z C1Z Cl1Z 109.8(5) . . ?
Cl2Z C1Z Cl3Z 108.9(5) . . ?
Cl1Z C1Z Cl3Z 109.2(5) . . ?
Cl2Z C1Z H1Z 109.7 . . ?
Cl1Z C1Z H1Z 109.7 . . ?
Cl3Z C1Z H1Z 109.7 . . ?
Cl2A C1AA Cl3A 109.3(5) . . ?
Cl2A C1AA Cl1A 109.8(5) . . ?
Cl3A C1AA Cl1A 109.8(5) . . ?
Cl2A C1AA H1AA 109.3 . . ?
Cl3A C1AA H1AA 109.3 . . ?
Cl1A C1AA H1AA 109.3 . . ?
Cl2B C1AB Cl3B 108.8(5) . . ?
Cl2B C1AB Cl1B 109.8(5) . . ?
Cl3B C1AB Cl1B 109.5(5) . . ?
Cl2B C1AB H1AB 109.6 . . ?
Cl3B C1AB H1AB 109.6 . . ?
Cl1B C1AB H1AB 109.6 . . ?

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
C4 N1 C1 C2 3.2(11) . . . . ?
C4 N1 C1 C83 -179.1(8) . . . . ?
N1 C1 C2 C3 -3.0(11) . . . . ?
C83 C1 C2 C3 179.6(9) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C2 C3 C4 N1 0.1(11) . . . . ?
C2 C3 C4 C5 -177.7(10) . . . . ?
C1 N1 C4 C3 -2.0(10) . . . . ?
C1 N1 C4 C5 176.1(9) . . . . ?
C3 C4 C5 C27 -116.1(11) . . . . ?
N1 C4 C5 C27 66.3(11) . . . . ?
C3 C4 C5 C6 2.3(15) . . . . ?
N1 C4 C5 C6 -175.2(8) . . . . ?
C3 C4 C5 C7 119.4(11) . . . . ?
N1 C4 C5 C7 -58.1(12) . . . . ?
C27 C5 C7 C8 -148.3(8) . . . . ?
C4 C5 C7 C8 -23.6(12) . . . . ?
C6 C5 C7 C8 94.1(10) . . . . ?
C27 C5 C7 C12 35.5(11) . . . . ?
C4 C5 C7 C12 160.2(8) . . . . ?
C6 C5 C7 C12 -82.0(11) . . . . ?
C12 C7 C8 C9 -5.3(13) . . . . ?
C5 C7 C8 C9 178.4(8) . . . . ?
C7 C8 C9 C10 2.0(15) . . . . ?
C8 C9 C10 C11 2.6(15) . . . . ?
C8 C9 C10 C13 -172.2(9) . . . . ?
C9 C10 C11 C12 -3.8(15) . . . . ?
C13 C10 C11 C12 171.0(9) . . . . ?
C10 C11 C12 C7 0.4(15) . . . . ?
C8 C7 C12 C11 4.2(14) . . . . ?
C5 C7 C12 C11 -179.5(9) . . . . ?
C20 C15 C16 C17 0.6(16) . . . . ?
C14 C15 C16 C17 178.0(10) . . . . ?
C15 C16 C17 C18 -1.4(17) . . . . ?
C21 O1 C18 C19 -5.7(15) . . . . ?
C21 O1 C18 C17 174.9(9) . . . . ?
C16 C17 C18 O1 179.8(10) . . . . ?
C16 C17 C18 C19 0.4(17) . . . . ?
O1 C18 C19 C20 -178.0(10) . . . . ?
C17 C18 C19 C20 1.4(16) . . . . ?
C16 C15 C20 C19 1.2(17) . . . . ?
C14 C15 C20 C19 -176.1(10) . . . . ?
C18 C19 C20 C15 -2.2(17) . . . . ?
C18 O1 C21 C22 -176.3(8) . . . . ?
O1 C21 C22 C23 -140.2(10) . . . . ?
O1 C21 C22 C26 42.3(12) . . . . ?
C26 C22 C23 C24 -1.4(15) . . . . ?
C21 C22 C23 C24 -178.8(10) . . . . ?
C22 C23 C24 C25 1.0(17) . . . . ?
C26 N5 C25 C24 0.0(15) . . . . ?
Pd1 N5 C25 C24 169.0(8) . . . . ?
C23 C24 C25 N5 -0.4(16) . . . . ?
C25 N5 C26 C22 -0.4(15) . . . . ?
Pd1 N5 C26 C22 -169.4(7) . . . . ?
C23 C22 C26 N5 1.1(15) . . . . ?
C21 C22 C26 N5 178.7(9) . . . . ?
C30 N2 C27 C28 0.5(10) . . . . ?
C30 N2 C27 C5 -174.7(9) . . . . ?
C4 C5 C27 C28 115.1(11) . . . . ?
C6 C5 C27 C28 -3.3(15) . . . . ?
C7 C5 C27 C28 -120.2(11) . . . . ?
C4 C5 C27 N2 -70.9(11) . . . . ?
C6 C5 C27 N2 170.7(8) . . . . ?
C7 C5 C27 N2 53.8(11) . . . . ?
N2 C27 C28 C29 -0.4(11) . . . . ?
C5 C27 C28 C29 174.4(10) . . . . ?
C27 C28 C29 C30 0.1(12) . . . . ?
C27 N2 C30 C29 -0.5(10) . . . . ?
C27 N2 C30 C31 176.4(8) . . . . ?
C28 C29 C30 N2 0.2(11) . . . . ?
C28 C29 C30 C31 -176.3(10) . . . . ?
N2 C30 C31 C53 70.2(11) . . . . ?
C29 C30 C31 C53 -113.8(11) . . . . ?
N2 C30 C31 C33 -54.1(11) . . . . ?
C29 C30 C31 C33 121.9(11) . . . . ?
N2 C30 C31 C32 -171.0(8) . . . . ?
C29 C30 C31 C32 5.0(14) . . . . ?
C53 C31 C33 C34 -157.3(8) . . . . ?
C30 C31 C33 C34 -32.9(11) . . . . ?
C32 C31 C33 C34 85.7(10) . . . . ?
C53 C31 C33 C38 27.4(12) . . . . ?
C30 C31 C33 C38 151.8(8) . . . . ?
C32 C31 C33 C38 -89.6(10) . . . . ?
C38 C33 C34 C35 -2.2(13) . . . . ?
C31 C33 C34 C35 -177.7(8) . . . . ?
C33 C34 C35 C36 2.2(14) . . . . ?
C34 C35 C36 C37 -1.7(14) . . . . ?
C34 C35 C36 C39 -178.3(9) . . . . ?
C35 C36 C37 C38 1.5(14) . . . . ?
C39 C36 C37 C38 178.0(9) . . . . ?
C36 C37 C38 C33 -1.7(15) . . . . ?
C34 C33 C38 C37 2.0(14) . . . . ?
C31 C33 C38 C37 177.4(9) . . . . ?
C46 C41 C42 C43 -0.3(14) . . . . ?
C40 C41 C42 C43 -176.6(9) . . . . ?
C41 C42 C43 C44 -0.2(14) . . . . ?
C42 C43 C44 O2 176.7(9) . . . . ?
C42 C43 C44 C45 0.4(15) . . . . ?
C47 O2 C44 C43 0.2(13) . . . . ?
C47 O2 C44 C45 176.8(8) . . . . ?
C43 C44 C45 C46 0.0(15) . . . . ?
O2 C44 C45 C46 -176.8(8) . . . . ?
C44 C45 C46 C41 -0.6(15) . . . . ?
C42 C41 C46 C45 0.7(14) . . . . ?
C40 C41 C46 C45 176.9(9) . . . . ?
C44 O2 C47 C48 -164.3(8) . . . . ?
O2 C47 C48 C49 -136.7(8) . . . . ?
O2 C47 C48 C52 45.3(11) . . . . ?
C52 C48 C49 C50 -1.6(13) . . . . ?
C47 C48 C49 C50 -179.7(9) . . . . ?
C48 C49 C50 C51 1.2(14) . . . . ?
C52 N6 C51 C50 1.1(13) . . . . ?
Pd1 N6 C51 C50 -175.2(7) . . . . ?
C49 C50 C51 N6 -1.0(14) . . . . ?
C51 N6 C52 C48 -1.5(13) . . . . ?
Pd1 N6 C52 C48 174.9(7) . . . . ?
C49 C48 C52 N6 1.8(14) . . . . ?
C47 C48 C52 N6 179.9(8) . . . . ?
C56 N3 C53 C54 0.3(10) . . . . ?
C56 N3 C53 C31 -177.1(8) . . . . ?
C30 C31 C53 C54 110.4(11) . . . . ?
C33 C31 C53 C54 -125.7(10) . . . . ?
C32 C31 C53 C54 -9.4(13) . . . . ?
C30 C31 C53 N3 -72.8(10) . . . . ?
C33 C31 C53 N3 51.0(11) . . . . ?
C32 C31 C53 N3 167.3(8) . . . . ?
N3 C53 C54 C55 -0.6(10) . . . . ?
C31 C53 C54 C55 176.5(9) . . . . ?
C53 C54 C55 C56 0.7(10) . . . . ?
C54 C55 C56 N3 -0.5(10) . . . . ?
C54 C55 C56 C57 179.7(8) . . . . ?
C53 N3 C56 C55 0.1(10) . . . . ?
C53 N3 C56 C57 180.0(7) . . . . ?
C55 C56 C57 C79 -106.8(11) . . . . ?
N3 C56 C57 C79 73.3(10) . . . . ?
C55 C56 C57 C59 130.0(10) . . . . ?
N3 C56 C57 C59 -49.9(11) . . . . ?
C55 C56 C57 C58 11.6(13) . . . . ?
N3 C56 C57 C58 -168.2(8) . . . . ?
C79 C57 C59 C64 33.8(11) . . . . ?
C56 C57 C59 C64 156.6(8) . . . . ?
C58 C57 C59 C64 -84.3(10) . . . . ?
C79 C57 C59 C60 -148.8(8) . . . . ?
C56 C57 C59 C60 -26.0(11) . . . . ?
C58 C57 C59 C60 93.0(9) . . . . ?
C64 C59 C60 C61 -0.2(12) . . . . ?
C57 C59 C60 C61 -177.6(8) . . . . ?
C59 C60 C61 C62 0.5(13) . . . . ?
C60 C61 C62 C63 -0.2(13) . . . . ?
C60 C61 C62 C65 -179.1(8) . . . . ?
C61 C62 C63 C64 -0.5(13) . . . . ?
C65 C62 C63 C64 178.4(8) . . . . ?
C60 C59 C64 C63 -0.4(13) . . . . ?
C57 C59 C64 C63 177.0(8) . . . . ?
C62 C63 C64 C59 0.8(13) . . . . ?
C72 C67 C68 C69 -0.1(14) . . . . ?
C66 C67 C68 C69 -179.9(8) . . . . ?
C67 C68 C69 C70 -1.2(13) . . . . ?
C73 O3 C70 C71 -179.0(7) . . . . ?
C73 O3 C70 C69 0.6(12) . . . . ?
C68 C69 C70 O3 -178.4(8) . . . . ?
C68 C69 C70 C71 1.2(13) . . . . ?
O3 C70 C71 C72 179.7(8) . . . . ?
C69 C70 C71 C72 0.1(13) . . . . ?
C68 C67 C72 C71 1.5(13) . . . . ?
C66 C67 C72 C71 -178.7(8) . . . . ?
C70 C71 C72 C67 -1.5(13) . . . . ?
C70 O3 C73 C74 160.9(7) . . . . ?
O3 C73 C74 C78 -61.7(11) . . . . ?
O3 C73 C74 C75 114.7(10) . . . . ?
C78 C74 C75 C76 -0.7(15) . . . . ?
C73 C74 C75 C76 -177.0(9) . . . . ?
C74 C75 C76 C77 2.4(15) . . . . ?
C78 N7 C77 C76 0.2(14) . . . . ?
Pd1 N7 C77 C76 171.9(7) . . . . ?
C75 C76 C77 N7 -2.2(14) . . . . ?
C77 N7 C78 C74 1.5(14) . . . . ?
Pd1 N7 C78 C74 -170.7(7) . . . . ?
C75 C74 C78 N7 -1.3(14) . . . . ?
C73 C74 C78 N7 175.3(9) . . . . ?
C82 N4 C79 C80 0.0(9) . . . . ?
C82 N4 C79 C57 -176.2(7) . . . . ?
C56 C57 C79 C80 110.3(11) . . . . ?
C59 C57 C79 C80 -124.7(10) . . . . ?
C58 C57 C79 C80 -7.8(13) . . . . ?
C56 C57 C79 N4 -74.6(10) . . . . ?
C59 C57 C79 N4 50.3(10) . . . . ?
C58 C57 C79 N4 167.3(8) . . . . ?
N4 C79 C80 C81 0.4(10) . . . . ?
C57 C79 C80 C81 176.0(9) . . . . ?
C79 C80 C81 C82 -0.6(10) . . . . ?
C79 N4 C82 C81 -0.4(9) . . . . ?
C79 N4 C82 C83 172.7(7) . . . . ?
C80 C81 C82 N4 0.6(10) . . . . ?
C80 C81 C82 C83 -171.4(9) . . . . ?
N4 C82 C83 C1 76.0(10) . . . . ?
C81 C82 C83 C1 -113.0(10) . . . . ?
N4 C82 C83 C85 -48.3(10) . . . . ?
C81 C82 C83 C85 122.7(10) . . . . ?
N4 C82 C83 C84 -165.4(7) . . . . ?
C81 C82 C83 C84 5.6(13) . . . . ?
C2 C1 C83 C82 111.4(11) . . . . ?
N1 C1 C83 C82 -65.8(11) . . . . ?
C2 C1 C83 C85 -126.0(11) . . . . ?
N1 C1 C83 C85 56.8(12) . . . . ?
C2 C1 C83 C84 -7.6(14) . . . . ?
N1 C1 C83 C84 175.2(9) . . . . ?
C82 C83 C85 C90 135.4(9) . . . . ?
C1 C83 C85 C90 11.1(13) . . . . ?
C84 C83 C85 C90 -107.1(10) . . . . ?
C82 C83 C85 C86 -44.8(11) . . . . ?
C1 C83 C85 C86 -169.1(8) . . . . ?
C84 C83 C85 C86 72.7(10) . . . . ?
C90 C85 C86 C87 -1.8(13) . . . . ?
C83 C85 C86 C87 178.4(9) . . . . ?
C85 C86 C87 C88 1.4(15) . . . . ?
C86 C87 C88 C89 -0.3(15) . . . . ?
C86 C87 C88 C91 -175.2(10) . . . . ?
C87 C88 C89 C90 -0.4(15) . . . . ?
C91 C88 C89 C90 174.8(9) . . . . ?
C88 C89 C90 C85 -0.1(15) . . . . ?
C86 C85 C90 C89 1.2(14) . . . . ?
C83 C85 C90 C89 -179.0(9) . . . . ?
C98 C93 C94 C95 -1.3(15) . . . . ?
C92 C93 C94 C95 -179.1(10) . . . . ?
C93 C94 C95 C96 0.9(15) . . . . ?
C99 O4 C96 C95 -6.5(15) . . . . ?
C99 O4 C96 C97 175.4(9) . . . . ?
C94 C95 C96 O4 -179.4(9) . . . . ?
C94 C95 C96 C97 -1.4(15) . . . . ?
O4 C96 C97 C98 -179.5(9) . . . . ?
C95 C96 C97 C98 2.3(16) . . . . ?
C96 C97 C98 C93 -2.7(17) . . . . ?
C94 C93 C98 C97 2.2(16) . . . . ?
C92 C93 C98 C97 -179.9(10) . . . . ?
C96 O4 C99 C100 177.5(8) . . . . ?
O4 C99 C100 C104 -6.7(13) . . . . ?
O4 C99 C100 C101 177.0(9) . . . . ?
C104 C100 C101 C102 1.4(14) . . . . ?
C99 C100 C101 C102 177.8(9) . . . . ?
C100 C101 C102 C103 -0.8(15) . . . . ?
C101 C102 C103 N8 0.9(15) . . . . ?
C104 N8 C103 C102 -1.5(14) . . . . ?
Pd1 N8 C103 C102 -167.6(7) . . . . ?
C103 N8 C104 C100 2.2(14) . . . . ?
Pd1 N8 C104 C100 168.2(7) . . . . ?
C101 C100 C104 N8 -2.2(15) . . . . ?
C99 C100 C104 N8 -178.6(9) . . . . ?
O1B N1B C1B C2B -178.5(9) . . . . ?
C5B N1B C1B C2B 2.9(15) . . . . ?
N1B C1B C2B C3B 0.4(16) . . . . ?
C1B C2B C3B C4B -1.1(16) . . . . ?
C2B C3B C4B C5B -1.6(16) . . . . ?
O1B N1B C5B C4B 175.8(8) . . . . ?
C1B N1B C5B C4B -5.6(14) . . . . ?
C3B C4B C5B N1B 4.9(15) . . . . ?

_refine_diff_density_max         1.862
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_DVS-TFM
_database_code_depnum_ccdc_archive 'CCDC 1876530'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-12 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            'C117.75 H99.50 B2 Cl6.75 F8 N13.75 O4 Pd'
_chemical_formula_weight         2290.41
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   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                   14.3104(3)
_cell_length_b                   18.5908(5)
_cell_length_c                   23.1720(5)
_cell_angle_alpha                108.741(2)
_cell_angle_beta                 98.8957(18)
_cell_angle_gamma                102.553(2)
_cell_volume                     5527.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25504
_cell_measurement_theta_min      1.8560
_cell_measurement_theta_max      31.2380

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2354
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            75607
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.795
_diffrn_reflns_theta_max         31.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             32488
_reflns_number_gt                24628
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    Sir2014
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_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)+(0.0785P)²+2.0842P] 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         32488
_refine_ls_number_parameters     1577
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07281(15) 0.98643(12) 0.10586(9) 0.0227(4) Uani 1 1 d . . . . .
O1 O 0.07939(11) 0.85728(9) 0.65596(8) 0.0301(3) Uani 1 1 d . . . . .
N1 N 0.00668(13) 0.94024(10) 0.12620(8) 0.0220(3) Uani 1 1 d . . . . .
H1 H 0.020636 0.908621 0.144096 0.026 Uiso 1 1 calc R U . . .
N2 N -0.16457(13) 0.76942(11) 0.09091(9) 0.0270(4) Uani 1 1 d . . . . .
H2A H -0.107927 0.779392 0.115468 0.032 Uiso 1 1 calc R U . . .
C2 C 0.02078(18) 1.02534(13) 0.07791(10) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.046068 1.060197 0.059229 0.035 Uiso 1 1 calc R U . . .
O2 O 0.12020(11) 0.59304(9) 0.57089(7) 0.0278(3) Uani 1 1 d . . . . .
N3 N -0.00571(14) 0.66986(10) 0.04094(8) 0.0275(4) Uani 1 1 d . . . . .
H3A H 0.013153 0.698910 0.080278 0.033 Uiso 1 1 calc R U . . .
C3 C -0.07753(17) 1.00329(13) 0.08244(10) 0.0280(4) Uani 1 1 d . . . . .
H3 H -0.128754 1.020541 0.066887 0.034 Uiso 1 1 calc R U . . .
O3 O 0.49178(10) 0.71250(8) 0.56141(6) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.15766(13) 0.84344(10) 0.07287(8) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.119046 0.832416 0.095744 0.027 Uiso 1 1 calc R U . . .
C4 C -0.08447(16) 0.95187(13) 0.11382(10) 0.0248(4) Uani 1 1 d . . . . .
O4 O 0.42948(12) 1.01264(10) 0.66790(7) 0.0300(3) Uani 1 1 d . . . . .
C5 C -0.17177(16) 0.91098(14) 0.13213(11) 0.0297(5) Uani 1 1 d . . . . .
N5 N 0.23981(13) 0.81045(10) 0.78899(8) 0.0230(3) Uani 1 1 d . . . . .
N6 N 0.31430(12) 0.68099(10) 0.74040(8) 0.0237(3) Uani 1 1 d . . . . .
C6 C -0.14530(18) 0.91299(14) 0.19983(11) 0.0309(5) Uani 1 1 d . . . . .
N7 N 0.49929(12) 0.78533(10) 0.75157(8) 0.0214(3) Uani 1 1 d . . . . .
C7 C -0.06265(19) 0.96567(14) 0.24533(11) 0.0322(5) Uani 1 1 d . . . . .
H7 H -0.022101 1.004855 0.236220 0.039 Uiso 1 1 calc R U . . .
N8 N 0.42600(12) 0.91955(10) 0.80437(8) 0.0216(3) Uani 1 1 d . . . . .
C8 C -0.0390(2) 0.96123(15) 0.30433(11) 0.0354(5) Uani 1 1 d . . . . .
H8 H 0.017735 0.996519 0.333812 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0998(2) 0.90421(15) 0.31949(11) 0.0343(5) Uani 1 1 d . . . . .
C10 C -0.1866(2) 0.85414(16) 0.27536(13) 0.0385(6) Uani 1 1 d . . . . .
H10 H -0.229946 0.817704 0.285534 0.046 Uiso 1 1 calc R U . . .
C11 C -0.20815(18) 0.85855(16) 0.21669(12) 0.0365(5) Uani 1 1 d . . . . .
H11 H -0.265959 0.824452 0.187639 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0733(2) 0.89594(15) 0.37876(12) 0.0384(6) Uani 1 1 d . . . . .
C13 C -0.0504(2) 0.88813(15) 0.42779(12) 0.0366(5) Uani 1 1 d . . . . .
C14 C -0.02042(19) 0.87945(13) 0.48638(11) 0.0310(5) Uani 1 1 d . . . . .
C15 C 0.07663(19) 0.91694(14) 0.52278(12) 0.0342(5) Uani 1 1 d . . . . .
H15 H 0.120849 0.948325 0.508989 0.041 Uiso 1 1 calc R U . . .
C16 C 0.10732(18) 0.90792(14) 0.57866(12) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.172113 0.932503 0.602163 0.039 Uiso 1 1 calc R U . . .
C17 C 0.04092(16) 0.86180(12) 0.59990(10) 0.0258(4) Uani 1 1 d . . . . .
C18 C -0.05574(16) 0.82447(13) 0.56528(10) 0.0266(4) Uani 1 1 d . . . . .
H18 H -0.099863 0.793831 0.579666 0.032 Uiso 1 1 calc R U . . .
C19 C -0.08564(18) 0.83359(14) 0.50867(11) 0.0293(4) Uani 1 1 d . . . . .
H19 H -0.150387 0.808646 0.485171 0.035 Uiso 1 1 calc R U . . .
C20 C 0.01688(15) 0.81377(13) 0.68281(10) 0.0243(4) Uani 1 1 d . . . . .
H20A H -0.014138 0.759836 0.653382 0.029 Uiso 1 1 calc R U . . .
H20B H -0.034316 0.838456 0.693776 0.029 Uiso 1 1 calc R U . . .
C21 C 0.08173(15) 0.81436(12) 0.74052(10) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.05041(16) 0.81745(13) 0.79446(10) 0.0268(4) Uani 1 1 d . . . . .
H22 H -0.013253 0.819924 0.796557 0.032 Uiso 1 1 calc R U . . .
C23 C 0.11500(17) 0.81684(13) 0.84568(10) 0.0283(4) Uani 1 1 d . . . . .
H23 H 0.094892 0.818540 0.882269 0.034 Uiso 1 1 calc R U . . .
C24 C 0.20916(16) 0.81367(13) 0.84147(10) 0.0265(4) Uani 1 1 d . . . . .
H24 H 0.252556 0.813771 0.875817 0.032 Uiso 1 1 calc R U . . .
C25 C 0.17682(15) 0.81045(12) 0.73935(9) 0.0233(4) Uani 1 1 d . . . . .
H25 H 0.198094 0.807729 0.702959 0.028 Uiso 1 1 calc R U . . .
C26 C -0.2516(2) 0.95429(19) 0.12789(14) 0.0445(7) Uani 1 1 d . . . . .
H26A H -0.308941 0.927803 0.137694 0.067 Uiso 1 1 calc R U . . .
H26B H -0.269019 0.953993 0.086092 0.067 Uiso 1 1 calc R U . . .
H26C H -0.226480 1.008028 0.157245 0.067 Uiso 1 1 calc R U . . .
C27 C -0.21244(16) 0.82582(15) 0.08805(11) 0.0311(5) Uani 1 1 d . . . . .
C28 C -0.2981(2) 0.78662(18) 0.04221(15) 0.0487(7) Uani 1 1 d . . . . .
H28 H -0.345099 0.809279 0.029039 0.058 Uiso 1 1 calc R U . . .
C29 C -0.3023(2) 0.70584(18) 0.01860(15) 0.0511(8) Uani 1 1 d . . . . .
H29 H -0.353087 0.665873 -0.012842 0.061 Uiso 1 1 calc R U . . .
C30 C -0.21948(17) 0.69562(15) 0.04939(12) 0.0351(5) Uani 1 1 d . . . . .
C31 C -0.18461(18) 0.62302(14) 0.04330(11) 0.0358(6) Uani 1 1 d . . . . .
C32 C -0.15083(17) 0.61829(13) 0.10817(11) 0.0331(5) Uani 1 1 d . . . . .
C33 C -0.18913(18) 0.65374(15) 0.15865(13) 0.0371(6) Uani 1 1 d . . . . .
H33 H -0.237449 0.678669 0.152431 0.045 Uiso 1 1 calc R U . . .
C34 C -0.15644(18) 0.65235(15) 0.21755(12) 0.0358(5) Uani 1 1 d . . . . .
H34 H -0.181912 0.676974 0.250671 0.043 Uiso 1 1 calc R U . . .
C35 C -0.08494(17) 0.61385(13) 0.22725(11) 0.0296(5) Uani 1 1 d . . . . .
C36 C -0.05119(19) 0.57448(14) 0.17643(11) 0.0340(5) Uani 1 1 d . . . . .
H36 H -0.006113 0.546530 0.181911 0.041 Uiso 1 1 calc R U . . .
C37 C -0.0842(2) 0.57651(14) 0.11761(11) 0.0354(5) Uani 1 1 d . . . . .
H37 H -0.061286 0.549492 0.084000 0.043 Uiso 1 1 calc R U . . .
C38 C -0.04627(17) 0.61546(13) 0.28864(11) 0.0305(5) Uani 1 1 d . . . . .
C39 C -0.01330(16) 0.61579(13) 0.33979(11) 0.0277(4) Uani 1 1 d . . . . .
C40 C 0.02166(15) 0.60972(13) 0.39884(10) 0.0260(4) Uani 1 1 d . . . . .
C41 C -0.00170(16) 0.65324(14) 0.45360(11) 0.0302(5) Uani 1 1 d . . . . .
H41 H -0.039927 0.687448 0.452022 0.036 Uiso 1 1 calc R U . . .
C42 C 0.03166(16) 0.64558(14) 0.50968(11) 0.0292(4) Uani 1 1 d . . . . .
H42 H 0.016033 0.674681 0.545861 0.035 Uiso 1 1 calc R U . . .
C43 C 0.08888(15) 0.59425(13) 0.51239(10) 0.0248(4) Uani 1 1 d . . . . .
C44 C 0.11129(16) 0.54915(13) 0.45846(10) 0.0263(4) Uani 1 1 d . . . . .
H44 H 0.147891 0.513851 0.459973 0.032 Uiso 1 1 calc R U . . .
C45 C 0.07779(16) 0.55801(13) 0.40233(10) 0.0263(4) Uani 1 1 d . . . . .
H45 H 0.093206 0.528680 0.366145 0.032 Uiso 1 1 calc R U . . .
C46 C 0.18162(17) 0.54338(13) 0.57720(10) 0.0293(5) Uani 1 1 d . . . . .
H46A H 0.232617 0.549013 0.554510 0.035 Uiso 1 1 calc R U . . .
H46B H 0.142830 0.488229 0.560943 0.035 Uiso 1 1 calc R U . . .
C47 C 0.22640(15) 0.57069(13) 0.64623(10) 0.0260(4) Uani 1 1 d . . . . .
C48 C 0.22318(16) 0.52064(14) 0.67951(11) 0.0309(5) Uani 1 1 d . . . . .
H48 H 0.192894 0.466515 0.659200 0.037 Uiso 1 1 calc R U . . .
C49 C 0.26580(18) 0.55237(14) 0.74364(12) 0.0352(5) Uani 1 1 d . . . . .
H49 H 0.264068 0.519527 0.766668 0.042 Uiso 1 1 calc R U . . .
C50 C 0.31076(16) 0.63284(14) 0.77313(11) 0.0293(5) Uani 1 1 d . . . . .
H50 H 0.338910 0.653957 0.816127 0.035 Uiso 1 1 calc R U . . .
C51 C 0.27312(15) 0.65028(12) 0.67840(10) 0.0242(4) Uani 1 1 d . . . . .
H51 H 0.276244 0.684131 0.656218 0.029 Uiso 1 1 calc R U . . .
C52 C -0.2709(2) 0.54798(16) 0.00348(14) 0.0499(8) Uani 1 1 d . . . . .
H52A H -0.248501 0.501732 -0.001864 0.075 Uiso 1 1 calc R U . . .
H52B H -0.294223 0.550120 -0.036906 0.075 Uiso 1 1 calc R U . . .
H52C H -0.323659 0.545536 0.024507 0.075 Uiso 1 1 calc R U . . .
C53 C -0.10178(18) 0.62499(13) 0.01004(11) 0.0323(5) Uani 1 1 d . . . . .
C54 C -0.1008(2) 0.59041(14) -0.05176(11) 0.0397(6) Uani 1 1 d . . . . .
H54 H -0.155358 0.557369 -0.084164 0.048 Uiso 1 1 calc R U . . .
C55 C -0.0039(2) 0.61306(14) -0.05802(11) 0.0406(6) Uani 1 1 d . . . . .
H55 H 0.016606 0.597831 -0.095152 0.049 Uiso 1 1 calc R U . . .
C56 C 0.05567(18) 0.66202(13) 0.00067(10) 0.0299(5) Uani 1 1 d . . . . .
C57 C 0.16544(18) 0.70229(14) 0.02270(10) 0.0294(5) Uani 1 1 d . . . . .
C58 C 0.20767(17) 0.69597(13) 0.08563(10) 0.0272(4) Uani 1 1 d . . . . .
C59 C 0.17256(19) 0.62867(14) 0.09881(11) 0.0339(5) Uani 1 1 d . . . . .
H59 H 0.123548 0.585773 0.068562 0.041 Uiso 1 1 calc R U . . .
C60 C 0.20914(19) 0.62424(14) 0.15609(11) 0.0347(5) Uani 1 1 d . . . . .
H60 H 0.184524 0.578435 0.163678 0.042 Uiso 1 1 calc R U . . .
C61 C 0.28217(16) 0.68736(13) 0.20241(10) 0.0275(4) Uani 1 1 d . . . . .
C62 C 0.32065(16) 0.75365(14) 0.18835(11) 0.0307(5) Uani 1 1 d . . . . .
H62 H 0.371312 0.795783 0.218028 0.037 Uiso 1 1 calc R U . . .
C63 C 0.28451(16) 0.75750(14) 0.13098(11) 0.0306(5) Uani 1 1 d . . . . .
H63 H 0.311907 0.801941 0.122394 0.037 Uiso 1 1 calc R U . . .
C64 C 0.31733(16) 0.68607(14) 0.26328(10) 0.0291(4) Uani 1 1 d . . . . .
C65 C 0.34811(16) 0.68855(13) 0.31548(10) 0.0290(4) Uani 1 1 d . . . . .
C66 C 0.38710(16) 0.69416(13) 0.37824(10) 0.0258(4) Uani 1 1 d . . . . .
C67 C 0.34953(16) 0.63538(13) 0.40073(10) 0.0265(4) Uani 1 1 d . . . . .
H67 H 0.298765 0.590728 0.374354 0.032 Uiso 1 1 calc R U . . .
C68 C 0.38677(15) 0.64279(12) 0.46148(10) 0.0250(4) Uani 1 1 d . . . . .
H68 H 0.361131 0.603270 0.475914 0.030 Uiso 1 1 calc R U . . .
C69 C 0.46306(14) 0.70963(12) 0.50143(9) 0.0212(4) Uani 1 1 d . . . . .
C70 C 0.50321(15) 0.76780(13) 0.47955(10) 0.0253(4) Uani 1 1 d . . . . .
H70 H 0.555423 0.811504 0.505648 0.030 Uiso 1 1 calc R U . . .
C71 C 0.46482(16) 0.76015(13) 0.41851(10) 0.0272(4) Uani 1 1 d . . . . .
H71 H 0.491062 0.799456 0.404032 0.033 Uiso 1 1 calc R U . . .
C72 C 0.57615(15) 0.77580(12) 0.60299(9) 0.0235(4) Uani 1 1 d . . . . .
H72A H 0.569111 0.826508 0.602944 0.028 Uiso 1 1 calc R U . . .
H72B H 0.635950 0.768762 0.590107 0.028 Uiso 1 1 calc R U . . .
C73 C 0.58001(14) 0.77213(12) 0.66699(9) 0.0218(4) Uani 1 1 d . . . . .
C74 C 0.65348(15) 0.75134(13) 0.69921(10) 0.0255(4) Uani 1 1 d . . . . .
H74 H 0.705118 0.739406 0.681760 0.031 Uiso 1 1 calc R U . . .
C75 C 0.64852(16) 0.74869(13) 0.75766(10) 0.0275(4) Uani 1 1 d . . . . .
H75 H 0.697585 0.735620 0.780107 0.033 Uiso 1 1 calc R U . . .
C76 C 0.57081(15) 0.76544(12) 0.78268(10) 0.0240(4) Uani 1 1 d . . . . .
H76 H 0.567779 0.762927 0.821811 0.029 Uiso 1 1 calc R U . . .
C77 C 0.50498(15) 0.78883(12) 0.69512(9) 0.0225(4) Uani 1 1 d . . . . .
H77 H 0.455902 0.803235 0.673959 0.027 Uiso 1 1 calc R U . . .
C78 C 0.2162(2) 0.65998(17) -0.02671(11) 0.0409(6) Uani 1 1 d . . . . .
H78A H 0.286199 0.684592 -0.013046 0.061 Uiso 1 1 calc R U . . .
H78B H 0.191358 0.663887 -0.066178 0.061 Uiso 1 1 calc R U . . .
H78C H 0.202742 0.605176 -0.031621 0.061 Uiso 1 1 calc R U . . .
C79 C 0.18832(16) 0.78852(13) 0.02965(10) 0.0257(4) Uani 1 1 d . . . . .
C80 C 0.24744(17) 0.82966(15) 0.00270(10) 0.0299(5) Uani 1 1 d . . . . .
H80 H 0.278669 0.807977 -0.028142 0.036 Uiso 1 1 calc R U . . .
C81 C 0.25275(16) 0.91062(14) 0.02983(10) 0.0282(4) Uani 1 1 d . . . . .
H81 H 0.287291 0.951404 0.019567 0.034 Uiso 1 1 calc R U . . .
C82 C 0.19804(15) 0.91860(12) 0.07397(9) 0.0229(4) Uani 1 1 d . . . . .
C83 C 0.18064(15) 0.99163(12) 0.11817(9) 0.0235(4) Uani 1 1 d . . . . .
C84 C 0.21804(15) 1.00372(12) 0.18773(9) 0.0237(4) Uani 1 1 d . . . . .
C85 C 0.28690(16) 0.96903(15) 0.20689(10) 0.0310(5) Uani 1 1 d . . . . .
H85 H 0.314836 0.939664 0.177382 0.037 Uiso 1 1 calc R U . . .
C86 C 0.31535(16) 0.97707(15) 0.26933(10) 0.0311(5) Uani 1 1 d . . . . .
H86 H 0.361955 0.953241 0.281075 0.037 Uiso 1 1 calc R U . . .
C87 C 0.27442(15) 1.02063(12) 0.31440(10) 0.0252(4) Uani 1 1 d . . . . .
C88 C 0.21072(17) 1.06065(13) 0.29643(10) 0.0298(5) Uani 1 1 d . . . . .
H88 H 0.186169 1.093047 0.326320 0.036 Uiso 1 1 calc R U . . .
C89 C 0.18372(17) 1.05229(13) 0.23384(10) 0.0287(4) Uani 1 1 d . . . . .
H89 H 0.141669 1.079855 0.222539 0.034 Uiso 1 1 calc R U . . .
C90 C 0.29642(16) 1.02307(13) 0.37742(10) 0.0267(4) Uani 1 1 d . . . . .
C91 C 0.31313(16) 1.02152(13) 0.42970(10) 0.0277(4) Uani 1 1 d . . . . .
C92 C 0.33748(15) 1.01898(12) 0.49115(10) 0.0254(4) Uani 1 1 d . . . . .
C93 C 0.38704(17) 0.96511(14) 0.50091(11) 0.0297(5) Uani 1 1 d . . . . .
H93 H 0.400714 0.929476 0.466959 0.036 Uiso 1 1 calc R U . . .
C94 C 0.41579(17) 0.96426(14) 0.56018(11) 0.0297(5) Uani 1 1 d . . . . .
H94 H 0.448567 0.928193 0.566150 0.036 Uiso 1 1 calc R U . . .
C95 C 0.39560(15) 1.01757(13) 0.61108(10) 0.0242(4) Uani 1 1 d . . . . .
C96 C 0.34519(16) 1.07078(13) 0.60271(10) 0.0256(4) Uani 1 1 d . . . . .
H96 H 0.330672 1.105714 0.636666 0.031 Uiso 1 1 calc R U . . .
C97 C 0.31684(16) 1.07084(13) 0.54260(10) 0.0272(4) Uani 1 1 d . . . . .
H97 H 0.283230 1.106446 0.536650 0.033 Uiso 1 1 calc R U . . .
C98 C 0.40411(17) 1.06031(13) 0.72174(10) 0.0271(4) Uani 1 1 d . . . . .
H98A H 0.333811 1.054568 0.712934 0.032 Uiso 1 1 calc R U . . .
H98B H 0.439375 1.115736 0.733649 0.032 Uiso 1 1 calc R U . . .
C99 C 0.43326(15) 1.03123(12) 0.77337(9) 0.0230(4) Uani 1 1 d . . . . .
C100 C 0.48376(15) 1.08139(13) 0.83406(10) 0.0257(4) Uani 1 1 d . . . . .
H100 H 0.503123 1.135967 0.844375 0.031 Uiso 1 1 calc R U . . .
C101 C 0.50521(15) 1.04948(13) 0.87933(10) 0.0276(4) Uani 1 1 d . . . . .
H101 H 0.539204 1.082455 0.920220 0.033 Uiso 1 1 calc R U . . .
C102 C 0.47557(15) 0.96824(13) 0.86304(9) 0.0246(4) Uani 1 1 d . . . . .
H102 H 0.490239 0.946851 0.893333 0.030 Uiso 1 1 calc R U . . .
C103 C 0.40595(15) 0.95063(12) 0.76063(9) 0.0229(4) Uani 1 1 d . . . . .
H103 H 0.372232 0.916454 0.719991 0.027 Uiso 1 1 calc R U . . .
C104 C 0.23840(18) 1.06491(13) 0.10709(11) 0.0316(5) Uani 1 1 d . . . . .
H10A H 0.307786 1.070154 0.117231 0.047 Uiso 1 1 calc R U . . .
H10B H 0.225757 1.111675 0.133356 0.047 Uiso 1 1 calc R U . . .
H10C H 0.217415 1.058244 0.063822 0.047 Uiso 1 1 calc R U . . .
Pd1A Pd 0.37390(2) 0.80007(2) 0.77707(2) 0.02041(5) Uani 1 1 d . . . . .
B1A B 0.73762(18) 0.62879(15) 0.53464(13) 0.0338(6) Uani 1 1 d D . . . .
F1A F 0.64695(11) 0.64010(9) 0.51638(8) 0.0462(4) Uani 1 1 d D . . . .
F2A F 0.79169(12) 0.63412(10) 0.49106(8) 0.0496(4) Uani 1 1 d D . . . .
F3A F 0.72164(12) 0.55309(9) 0.53754(8) 0.0480(4) Uani 1 1 d D . . . .
F4A F 0.78612(12) 0.68591(10) 0.59348(7) 0.0499(4) Uani 1 1 d D . . . .
B1B B 0.4721(4) 0.8218(3) 0.9473(2) 0.0445(16) Uani 0.6 1 d D U P A 1
F1B F 0.3955(4) 0.7689(3) 0.8990(3) 0.0734(18) Uani 0.6 1 d D U P A 1
F2B F 0.4484(4) 0.8922(2) 0.96624(17) 0.0883(12) Uani 0.6 1 d D U P A 1
F3B F 0.4801(6) 0.7937(4) 0.9968(3) 0.065(2) Uani 0.6 1 d D U P A 1
F4B F 0.5583(3) 0.8302(4) 0.92879(19) 0.105(2) Uani 0.6 1 d D U P A 1
B1B' B 0.4869(4) 0.8030(4) 0.9423(3) 0.0332(18) Uani 0.4 1 d D U P B 2
F1B' F 0.4017(4) 0.8026(5) 0.9058(3) 0.067(2) Uani 0.4 1 d D U P B 2
F2B' F 0.5534(6) 0.8763(4) 0.9609(3) 0.098(3) Uani 0.4 1 d D U P B 2
F3B' F 0.4660(8) 0.7898(4) 0.9960(3) 0.0380(18) Uani 0.4 1 d D U P B 2
F4B' F 0.5212(5) 0.7430(4) 0.9090(2) 0.095(2) Uani 0.4 1 d D U P B 2
C1Q C 0.49002(19) 0.56109(14) 0.64272(13) 0.0380(6) Uani 1 1 d . . . . .
N1Q N 0.4725(2) 0.57692(15) 0.69075(12) 0.0547(7) Uani 1 1 d . . . . .
C2Q C 0.5117(2) 0.54071(17) 0.58158(14) 0.0487(7) Uani 1 1 d . . . . .
H04D H 0.575950 0.532542 0.584738 0.073 Uiso 1 1 calc R U . . .
H04E H 0.510270 0.583037 0.566548 0.073 Uiso 1 1 calc R U . . .
H04F H 0.463173 0.493018 0.552828 0.073 Uiso 1 1 calc R U . . .
C1S C 0.07867(16) 0.80692(13) 0.22915(11) 0.0292(4) Uani 1 1 d . . . . .
N1S N 0.05402(14) 0.80682(12) 0.17997(9) 0.0312(4) Uani 1 1 d . . . . .
C2S C 0.1104(2) 0.80774(16) 0.29233(12) 0.0415(6) Uani 1 1 d . . . . .
H2SA H 0.055932 0.806390 0.311857 0.062 Uiso 1 1 calc R U . . .
H2SB H 0.162983 0.855122 0.316741 0.062 Uiso 1 1 calc R U . . .
H2SC H 0.133316 0.762253 0.289994 0.062 Uiso 1 1 calc R U . . .
N2S N 0.29070(15) 0.79877(13) 0.61201(10) 0.0353(4) Uani 1 1 d . . . . .
C3S C 0.26779(16) 0.78794(13) 0.55969(11) 0.0277(4) Uani 1 1 d . . . . .
N4S N 0.86244(16) 0.75094(13) 0.85304(10) 0.0383(5) Uani 1 1 d . . . . .
C4S C 0.23928(18) 0.77438(14) 0.49332(11) 0.0320(5) Uani 1 1 d . . . . .
H4SA H 0.297311 0.787208 0.478411 0.048 Uiso 1 1 calc R U . . .
H4SB H 0.198347 0.807270 0.487296 0.048 Uiso 1 1 calc R U . . .
H4SC H 0.203310 0.719704 0.470371 0.048 Uiso 1 1 calc R U . . .
C6S C 0.88803(16) 0.77249(13) 0.90607(11) 0.0279(4) Uani 1 1 d . . . . .
C7S C 0.9228(2) 0.80087(16) 0.97364(12) 0.0456(7) Uani 1 1 d . . . . .
H03A H 0.876976 0.824970 0.993023 0.068 Uiso 1 1 calc R U . . .
H03B H 0.986291 0.839270 0.986556 0.068 Uiso 1 1 calc R U . . .
H03C H 0.928170 0.757210 0.986207 0.068 Uiso 1 1 calc R U . . .
C1C C 0.9156(2) 0.60753(15) 0.75783(12) 0.0386(6) Uani 1 1 d D . . . .
H1C H 0.916649 0.651023 0.795752 0.046 Uiso 1 1 calc R U . . .
Cl1C Cl 0.83998(6) 0.51856(4) 0.75766(3) 0.04715(16) Uani 1 1 d D . . . .
Cl2C Cl 0.86680(5) 0.62708(4) 0.69205(3) 0.04294(15) Uani 1 1 d D . . . .
Cl3C Cl 1.03709(5) 0.60155(4) 0.75992(4) 0.04956(17) Uani 1 1 d D . . . .
C1SS C 0.5344(5) 0.5438(3) 0.8207(2) 0.0796(17) Uani 0.75 1 d D U P C 1
H10S H 0.498306 0.554105 0.786052 0.096 Uiso 0.75 1 calc R U P C 1
Cl4S Cl 0.65158(11) 0.61203(11) 0.84896(7) 0.0807(4) Uani 0.75 1 d D U P C 1
Cl5S Cl 0.5525(3) 0.44896(13) 0.78953(11) 0.1489(11) Uani 0.75 1 d D U P C 1
Cl6S Cl 0.46752(13) 0.5535(2) 0.87834(9) 0.1251(8) Uani 0.75 1 d D U P C 1
C1S' C 0.5059(8) 0.5401(5) 0.8138(5) 0.080(3) Uani 0.15 1 d D U P D 2
H10' H 0.479007 0.548503 0.775744 0.096 Uiso 0.15 1 calc R U P D 2
Cl4' Cl 0.6323(5) 0.5522(5) 0.8212(4) 0.091(2) Uani 0.15 1 d D U P D 2
Cl5' Cl 0.4543(7) 0.4398(4) 0.8032(4) 0.094(2) Uani 0.15 1 d D U P D 2
Cl6' Cl 0.4860(5) 0.6101(4) 0.8783(3) 0.0651(16) Uani 0.15 1 d D U P D 2
C1S2 C 0.5071(9) 0.5239(7) 0.8181(7) 0.107(4) Uani 0.1 1 d D U P E 3
H1S2 H 0.490332 0.521245 0.774642 0.128 Uiso 0.1 1 calc R U P E 3
Cl42 Cl 0.6096(9) 0.4864(9) 0.8277(7) 0.115(4) Uani 0.1 1 d D U P E 3
Cl52 Cl 0.4049(8) 0.4657(7) 0.8316(7) 0.098(3) Uani 0.1 1 d D U P E 3
Cl62 Cl 0.5389(12) 0.6239(6) 0.8686(7) 0.112(4) Uani 0.1 1 d D U P E 3
C1L' C 0.5528(9) 0.6663(5) 1.1127(4) 0.082(3) Uani 0.15 1 d D U P F 2
H1L' H 0.621733 0.686702 1.112166 0.099 Uiso 0.15 1 calc R U P F 2
Cl7' Cl 0.5471(4) 0.6961(3) 1.1912(3) 0.0597(14) Uani 0.15 1 d D U P F 2
Cl8' Cl 0.5232(4) 0.5616(3) 1.0818(3) 0.086(2) Uani 0.15 1 d D U P F 2
Cl9' Cl 0.4824(4) 0.7053(4) 1.0690(3) 0.0700(15) Uani 0.15 1 d D U P F 2
N1R N 0.5631(3) 0.7407(3) 1.1839(2) 0.0742(11) Uani 0.85 1 d . . P G 1
C1R C 0.5219(3) 0.6999(2) 1.1339(3) 0.0619(12) Uani 0.85 1 d . . P G 1
C2R C 0.4683(3) 0.6473(3) 1.0723(3) 0.0874(18) Uani 0.85 1 d . . P G 1
H2R1 H 0.401414 0.625125 1.072729 0.131 Uiso 0.85 1 calc R U P G 1
H2R2 H 0.498417 0.605538 1.058241 0.131 Uiso 0.85 1 calc R U P G 1
H2R3 H 0.469005 0.675839 1.044311 0.131 Uiso 0.85 1 calc R U P G 1
N1P N 0.3026(3) 0.2467(2) 0.64278(19) 0.0758(11) Uani 0.9 1 d . . P H 1
C1P C 0.3393(3) 0.3041(2) 0.6386(2) 0.0509(8) Uani 0.9 1 d . U P H 1
C2P C 0.3842(3) 0.3734(2) 0.6280(2) 0.0540(9) Uani 0.9 1 d . U P H 1
H0PA H 0.454367 0.388143 0.644170 0.081 Uiso 0.9 1 calc R U P H 1
H0PB H 0.358992 0.415881 0.649035 0.081 Uiso 0.9 1 calc R U P H 1
H0PC H 0.369561 0.362952 0.583768 0.081 Uiso 0.9 1 calc R U P H 1
C1P' C 0.3483(16) 0.3075(16) 0.6348(16) 0.076(2) Uani 0.1 1 d D U P I 2
H1P' H 0.354120 0.275641 0.593371 0.091 Uiso 0.1 1 calc R U P I 2
Cl1P Cl 0.2255(9) 0.3021(7) 0.6362(6) 0.091(2) Uani 0.1 1 d D U P I 2
Cl2P Cl 0.3934(10) 0.2743(8) 0.6926(6) 0.098(3) Uani 0.1 1 d D U P I 2
Cl3P Cl 0.4108(11) 0.4075(8) 0.6564(7) 0.093(3) Uani 0.1 1 d D U P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.372(3) . ?
C1 N1 1.378(3) . ?
C1 C83 1.501(3) . ?
O1 C17 1.366(3) . ?
O1 C20 1.422(2) . ?
N1 C4 1.370(3) . ?
N1 H1 0.8600 . ?
N2 C30 1.369(3) . ?
N2 C27 1.384(3) . ?
N2 H2A 0.8600 . ?
C2 C3 1.408(3) . ?
C2 H2 0.9300 . ?
O2 C43 1.369(2) . ?
O2 C46 1.430(3) . ?
N3 C56 1.373(3) . ?
N3 C53 1.383(3) . ?
N3 H3A 0.8600 . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
O3 C69 1.367(2) . ?
O3 C72 1.437(2) . ?
N4 C82 1.381(3) . ?
N4 C79 1.383(3) . ?
N4 H4 0.8600 . ?
C4 C5 1.509(3) . ?
O4 C95 1.370(2) . ?
O4 C98 1.429(3) . ?
C5 C27 1.505(3) . ?
C5 C26 1.542(3) . ?
C5 C6 1.542(3) . ?
N5 C24 1.343(3) . ?
N5 C25 1.347(3) . ?
N5 Pd1A 2.0214(17) . ?
N6 C51 1.342(3) . ?
N6 C50 1.345(3) . ?
N6 Pd1A 2.0240(18) . ?
C6 C7 1.385(4) . ?
C6 C11 1.397(3) . ?
N7 C77 1.344(3) . ?
N7 C76 1.346(3) . ?
N7 Pd1A 2.0203(17) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9300 . ?
N8 C103 1.342(3) . ?
N8 C102 1.343(3) . ?
N8 Pd1A 2.0302(17) . ?
C8 C9 1.392(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(4) . ?
C9 C12 1.433(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.196(3) . ?
C13 C14 1.430(3) . ?
C14 C19 1.397(3) . ?
C14 C15 1.402(4) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.501(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.380(3) . ?
C21 C25 1.382(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.369(3) . ?
C28 C29 1.408(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.511(4) . ?
C31 C53 1.511(4) . ?
C31 C32 1.543(3) . ?
C31 C52 1.548(3) . ?
C32 C37 1.389(4) . ?
C32 C33 1.401(4) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.400(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(4) . ?
C35 C38 1.433(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.204(3) . ?
C39 C40 1.431(3) . ?
C40 C45 1.393(3) . ?
C40 C41 1.402(3) . ?
C41 C42 1.376(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(3) . ?
C44 C45 1.388(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.499(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C51 1.378(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.389(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(3) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.372(3) . ?
C54 C55 1.402(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.511(3) . ?
C57 C79 1.514(3) . ?
C57 C58 1.541(3) . ?
C57 C78 1.544(3) . ?
C58 C59 1.390(3) . ?
C58 C63 1.395(3) . ?
C59 C60 1.385(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.390(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.395(3) . ?
C61 C64 1.432(3) . ?
C62 C63 1.380(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.204(3) . ?
C65 C66 1.436(3) . ?
C66 C67 1.397(3) . ?
C66 C71 1.401(3) . ?
C67 C68 1.377(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.397(3) . ?
C68 H68 0.9300 . ?
C69 C70 1.389(3) . ?
C70 C71 1.385(3) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.500(3) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C77 1.380(3) . ?
C73 C74 1.390(3) . ?
C74 C75 1.383(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.380(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.371(3) . ?
C80 C81 1.412(3) . ?
C80 H80 0.9300 . ?
C81 C82 1.372(3) . ?
C81 H81 0.9300 . ?
C82 C83 1.512(3) . ?
C83 C84 1.544(3) . ?
C83 C104 1.551(3) . ?
C84 C85 1.382(3) . ?
C84 C89 1.390(3) . ?
C85 C86 1.391(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.393(3) . ?
C86 H86 0.9300 . ?
C87 C88 1.391(3) . ?
C87 C90 1.429(3) . ?
C88 C89 1.390(3) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.209(3) . ?
C91 C92 1.431(3) . ?
C92 C97 1.390(3) . ?
C92 C93 1.401(3) . ?
C93 C94 1.378(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.391(3) . ?
C94 H94 0.9300 . ?
C95 C96 1.388(3) . ?
C96 C97 1.390(3) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 C99 1.502(3) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C103 1.382(3) . ?
C99 C100 1.386(3) . ?
C100 C101 1.388(3) . ?
C100 H100 0.9300 . ?
C101 C102 1.382(3) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
B1A F2A 1.379(3) . ?
B1A F1A 1.383(3) . ?
B1A F4A 1.387(3) . ?
B1A F3A 1.401(3) . ?
B1B F4B 1.361(5) . ?
B1B F1B 1.365(4) . ?
B1B F2B 1.374(5) . ?
B1B F3B 1.404(4) . ?
B1B' F1B' 1.369(4) . ?
B1B' F2B' 1.371(5) . ?
B1B' F4B' 1.372(5) . ?
B1B' F3B' 1.406(4) . ?
C1Q N1Q 1.138(4) . ?
C1Q C2Q 1.445(4) . ?
C2Q H04D 0.9600 . ?
C2Q H04E 0.9600 . ?
C2Q H04F 0.9600 . ?
C1S N1S 1.139(3) . ?
C1S C2S 1.458(3) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
N2S C3S 1.144(3) . ?
C3S C4S 1.452(3) . ?
N4S C6S 1.134(3) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C6S C7S 1.446(3) . ?
C7S H03A 0.9600 . ?
C7S H03B 0.9600 . ?
C7S H03C 0.9600 . ?
C1C Cl2C 1.755(3) . ?
C1C Cl3C 1.760(3) . ?
C1C Cl1C 1.767(3) . ?
C1C H1C 0.9800 . ?
C1SS Cl4S 1.747(6) . ?
C1SS Cl6S 1.747(6) . ?
C1SS Cl5S 1.771(6) . ?
C1SS H10S 0.9800 . ?
C1S' Cl6' 1.746(7) . ?
C1S' Cl4' 1.748(8) . ?
C1S' Cl5' 1.771(7) . ?
C1S' H10' 0.9800 . ?
C1S2 Cl52 1.755(6) . ?
C1S2 Cl62 1.761(6) . ?
C1S2 Cl42 1.769(6) . ?
C1S2 H1S2 0.9800 . ?
C1L' Cl9' 1.744(8) . ?
C1L' Cl7' 1.745(8) . ?
C1L' Cl8' 1.769(7) . ?
C1L' H1L' 0.9800 . ?
N1R C1R 1.138(6) . ?
C1R C2R 1.421(7) . ?
C2R H2R1 0.9600 . ?
C2R H2R2 0.9600 . ?
C2R H2R3 0.9600 . ?
N1P C1P 1.123(5) . ?
C1P C2P 1.423(5) . ?
C2P H0PA 0.9600 . ?
C2P H0PB 0.9600 . ?
C2P H0PC 0.9600 . ?
C1P' Cl2P 1.74(2) . ?
C1P' Cl1P 1.74(2) . ?
C1P' Cl3P 1.75(2) . ?
C1P' H1P' 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
C2 C1 N1 106.61(19) . . ?
C2 C1 C83 130.93(19) . . ?
N1 C1 C83 122.37(17) . . ?
C17 O1 C20 119.12(16) . . ?
C4 N1 C1 110.33(17) . . ?
C4 N1 H1 124.8 . . ?
C1 N1 H1 124.8 . . ?
C30 N2 C27 110.93(18) . . ?
C30 N2 H2A 124.5 . . ?
C27 N2 H2A 124.5 . . ?
C1 C2 C3 108.07(19) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C43 O2 C46 117.88(17) . . ?
C56 N3 C53 111.21(19) . . ?
C56 N3 H3A 124.4 . . ?
C53 N3 H3A 124.4 . . ?
C4 C3 C2 107.95(19) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C69 O3 C72 117.80(15) . . ?
C82 N4 C79 110.15(17) . . ?
C82 N4 H4 124.9 . . ?
C79 N4 H4 124.9 . . ?
N1 C4 C3 106.97(19) . . ?
N1 C4 C5 122.72(18) . . ?
C3 C4 C5 130.3(2) . . ?
C95 O4 C98 118.25(17) . . ?
C27 C5 C4 110.04(18) . . ?
C27 C5 C26 109.5(2) . . ?
C4 C5 C26 108.16(19) . . ?
C27 C5 C6 108.47(18) . . ?
C4 C5 C6 112.56(19) . . ?
C26 C5 C6 108.02(19) . . ?
C24 N5 C25 119.02(18) . . ?
C24 N5 Pd1A 124.33(15) . . ?
C25 N5 Pd1A 116.58(14) . . ?
C51 N6 C50 119.39(19) . . ?
C51 N6 Pd1A 115.12(14) . . ?
C50 N6 Pd1A 125.46(15) . . ?
C7 C6 C11 117.6(2) . . ?
C7 C6 C5 124.0(2) . . ?
C11 C6 C5 118.4(2) . . ?
C77 N7 C76 118.53(18) . . ?
C77 N7 Pd1A 115.00(13) . . ?
C76 N7 Pd1A 126.15(14) . . ?
C6 C7 C8 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C103 N8 C102 119.13(18) . . ?
C103 N8 Pd1A 116.69(13) . . ?
C102 N8 Pd1A 124.14(14) . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 C12 120.9(3) . . ?
C10 C9 C12 120.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C13 C12 C9 178.9(3) . . ?
C12 C13 C14 178.5(3) . . ?
C19 C14 C15 118.3(2) . . ?
C19 C14 C13 121.6(2) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
O1 C17 C18 124.53(19) . . ?
O1 C17 C16 114.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
O1 C20 C21 106.31(16) . . ?
O1 C20 H20A 110.5 . . ?
C21 C20 H20A 110.5 . . ?
O1 C20 H20B 110.5 . . ?
C21 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C25 118.40(19) . . ?
C22 C21 C20 123.06(19) . . ?
C25 C21 C20 118.53(18) . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N5 C24 C23 121.6(2) . . ?
N5 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
N5 C25 C21 122.41(19) . . ?
N5 C25 H25 118.8 . . ?
C21 C25 H25 118.8 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N2 106.4(2) . . ?
C28 C27 C5 131.7(2) . . ?
N2 C27 C5 121.90(19) . . ?
C27 C28 C29 107.7(2) . . ?
C27 C28 H28 126.2 . . ?
C29 C28 H28 126.2 . . ?
C30 C29 C28 109.0(2) . . ?
C30 C29 H29 125.5 . . ?
C28 C29 H29 125.5 . . ?
C29 C30 N2 106.0(2) . . ?
C29 C30 C31 132.1(2) . . ?
N2 C30 C31 121.84(19) . . ?
C53 C31 C30 109.12(19) . . ?
C53 C31 C32 110.8(2) . . ?
C30 C31 C32 111.2(2) . . ?
C53 C31 C52 108.7(2) . . ?
C30 C31 C52 109.1(2) . . ?
C32 C31 C52 107.93(19) . . ?
C37 C32 C33 118.1(2) . . ?
C37 C32 C31 120.9(2) . . ?
C33 C32 C31 120.9(2) . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 C38 120.3(2) . . ?
C34 C35 C38 120.7(2) . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C35 179.0(3) . . ?
C38 C39 C40 175.5(2) . . ?
C45 C40 C41 118.7(2) . . ?
C45 C40 C39 119.9(2) . . ?
C41 C40 C39 121.4(2) . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
O2 C43 C44 124.27(19) . . ?
O2 C43 C42 115.11(19) . . ?
C44 C43 C42 120.6(2) . . ?
C45 C44 C43 118.5(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C40 121.7(2) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
O2 C46 C47 105.65(18) . . ?
O2 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
O2 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C51 C47 C48 118.2(2) . . ?
C51 C47 C46 118.03(19) . . ?
C48 C47 C46 123.8(2) . . ?
C47 C48 C49 119.1(2) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C50 C49 C48 119.8(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
N6 C50 C49 120.8(2) . . ?
N6 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N6 C51 C47 122.76(19) . . ?
N6 C51 H51 118.6 . . ?
C47 C51 H51 118.6 . . ?
C31 C52 H52A 109.5 . . ?
C31 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C31 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N3 105.8(2) . . ?
C54 C53 C31 131.9(2) . . ?
N3 C53 C31 122.2(2) . . ?
C53 C54 C55 108.8(2) . . ?
C53 C54 H54 125.6 . . ?
C55 C54 H54 125.6 . . ?
C56 C55 C54 108.1(2) . . ?
C56 C55 H55 126.0 . . ?
C54 C55 H55 126.0 . . ?
N3 C56 C55 106.0(2) . . ?
N3 C56 C57 122.23(19) . . ?
C55 C56 C57 131.8(2) . . ?
C56 C57 C79 111.25(18) . . ?
C56 C57 C58 110.47(19) . . ?
C79 C57 C58 109.84(18) . . ?
C56 C57 C78 108.6(2) . . ?
C79 C57 C78 108.3(2) . . ?
C58 C57 C78 108.31(18) . . ?
C59 C58 C63 117.6(2) . . ?
C59 C58 C57 121.6(2) . . ?
C63 C58 C57 120.7(2) . . ?
C60 C59 C58 121.3(2) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 120.8(2) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C60 C61 C62 118.0(2) . . ?
C60 C61 C64 122.0(2) . . ?
C62 C61 C64 120.0(2) . . ?
C63 C62 C61 120.9(2) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C58 121.2(2) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
C65 C64 C61 177.1(2) . . ?
C64 C65 C66 178.0(2) . . ?
C67 C66 C71 118.52(19) . . ?
C67 C66 C65 121.8(2) . . ?
C71 C66 C65 119.68(19) . . ?
C68 C67 C66 120.78(19) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 120.03(19) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
O3 C69 C70 124.64(18) . . ?
O3 C69 C68 115.22(17) . . ?
C70 C69 C68 120.13(18) . . ?
C71 C70 C69 119.44(19) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C66 121.07(19) . . ?
C70 C71 H71 119.5 . . ?
C66 C71 H71 119.5 . . ?
O3 C72 C73 106.00(15) . . ?
O3 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
O3 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C77 C73 C74 117.94(19) . . ?
C77 C73 C72 118.06(18) . . ?
C74 C73 C72 123.98(19) . . ?
C75 C74 C73 118.9(2) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C76 C75 C74 120.0(2) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
N7 C76 C75 121.32(19) . . ?
N7 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
N7 C77 C73 123.29(19) . . ?
N7 C77 H77 118.4 . . ?
C73 C77 H77 118.4 . . ?
C57 C78 H78A 109.5 . . ?
C57 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C57 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N4 106.71(19) . . ?
C80 C79 C57 130.4(2) . . ?
N4 C79 C57 122.54(19) . . ?
C79 C80 C81 108.25(19) . . ?
C79 C80 H80 125.9 . . ?
C81 C80 H80 125.9 . . ?
C82 C81 C80 108.0(2) . . ?
C82 C81 H81 126.0 . . ?
C80 C81 H81 126.0 . . ?
C81 C82 N4 106.83(19) . . ?
C81 C82 C83 130.65(19) . . ?
N4 C82 C83 122.52(18) . . ?
C1 C83 C82 110.66(16) . . ?
C1 C83 C84 108.66(17) . . ?
C82 C83 C84 112.08(17) . . ?
C1 C83 C104 109.25(18) . . ?
C82 C83 C104 108.23(17) . . ?
C84 C83 C104 107.89(16) . . ?
C85 C84 C89 117.61(19) . . ?
C85 C84 C83 122.45(19) . . ?
C89 C84 C83 119.93(19) . . ?
C84 C85 C86 121.4(2) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C85 C86 C87 120.4(2) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C88 C87 C86 118.5(2) . . ?
C88 C87 C90 120.9(2) . . ?
C86 C87 C90 120.6(2) . . ?
C89 C88 C87 120.1(2) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C84 121.6(2) . . ?
C88 C89 H89 119.2 . . ?
C84 C89 H89 119.2 . . ?
C91 C90 C87 177.1(2) . . ?
C90 C91 C92 177.2(2) . . ?
C97 C92 C93 118.4(2) . . ?
C97 C92 C91 121.9(2) . . ?
C93 C92 C91 119.7(2) . . ?
C94 C93 C92 120.8(2) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C93 C94 C95 119.7(2) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
O4 C95 C96 124.51(19) . . ?
O4 C95 C94 114.74(19) . . ?
C96 C95 C94 120.74(19) . . ?
C95 C96 C97 118.7(2) . . ?
C95 C96 H96 120.6 . . ?
C97 C96 H96 120.6 . . ?
C96 C97 C92 121.6(2) . . ?
C96 C97 H97 119.2 . . ?
C92 C97 H97 119.2 . . ?
O4 C98 C99 106.28(17) . . ?
O4 C98 H98A 110.5 . . ?
C99 C98 H98A 110.5 . . ?
O4 C98 H98B 110.5 . . ?
C99 C98 H98B 110.5 . . ?
H98A C98 H98B 108.7 . . ?
C103 C99 C100 117.92(19) . . ?
C103 C99 C98 118.78(18) . . ?
C100 C99 C98 123.27(19) . . ?
C99 C100 C101 119.4(2) . . ?
C99 C100 H100 120.3 . . ?
C101 C100 H100 120.3 . . ?
C102 C101 C100 119.35(19) . . ?
C102 C101 H101 120.3 . . ?
C100 C101 H101 120.3 . . ?
N8 C102 C101 121.33(19) . . ?
N8 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
N8 C103 C99 122.84(18) . . ?
N8 C103 H103 118.6 . . ?
C99 C103 H103 118.6 . . ?
C83 C104 H10A 109.5 . . ?
C83 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C83 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
N7 Pd1A N5 171.57(7) . . ?
N7 Pd1A N6 89.25(7) . . ?
N5 Pd1A N6 88.31(7) . . ?
N7 Pd1A N8 91.35(7) . . ?
N5 Pd1A N8 90.18(7) . . ?
N6 Pd1A N8 173.49(7) . . ?
F2A B1A F1A 109.4(2) . . ?
F2A B1A F4A 110.9(2) . . ?
F1A B1A F4A 108.7(2) . . ?
F2A B1A F3A 109.5(2) . . ?
F1A B1A F3A 108.39(19) . . ?
F4A B1A F3A 109.9(2) . . ?
F4B B1B F1B 111.0(4) . . ?
F4B B1B F2B 111.6(4) . . ?
F1B B1B F2B 106.8(4) . . ?
F4B B1B F3B 109.5(4) . . ?
F1B B1B F3B 108.4(4) . . ?
F2B B1B F3B 109.5(4) . . ?
F1B' B1B' F2B' 108.5(5) . . ?
F1B' B1B' F4B' 109.2(5) . . ?
F2B' B1B' F4B' 112.7(5) . . ?
F1B' B1B' F3B' 108.8(5) . . ?
F2B' B1B' F3B' 108.6(5) . . ?
F4B' B1B' F3B' 108.9(5) . . ?
N1Q C1Q C2Q 179.7(4) . . ?
C1Q C2Q H04D 109.5 . . ?
C1Q C2Q H04E 109.5 . . ?
H04D C2Q H04E 109.5 . . ?
C1Q C2Q H04F 109.5 . . ?
H04D C2Q H04F 109.5 . . ?
H04E C2Q H04F 109.5 . . ?
N1S C1S C2S 179.5(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.7(3) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N4S C6S C7S 178.7(3) . . ?
C6S C7S H03A 109.5 . . ?
C6S C7S H03B 109.5 . . ?
H03A C7S H03B 109.5 . . ?
C6S C7S H03C 109.5 . . ?
H03A C7S H03C 109.5 . . ?
H03B C7S H03C 109.5 . . ?
Cl2C C1C Cl3C 111.41(15) . . ?
Cl2C C1C Cl1C 110.18(15) . . ?
Cl3C C1C Cl1C 110.01(14) . . ?
Cl2C C1C H1C 108.4 . . ?
Cl3C C1C H1C 108.4 . . ?
Cl1C C1C H1C 108.4 . . ?
Cl4S C1SS Cl6S 111.8(3) . . ?
Cl4S C1SS Cl5S 106.5(4) . . ?
Cl6S C1SS Cl5S 114.2(4) . . ?
Cl4S C1SS H10S 108.0 . . ?
Cl6S C1SS H10S 108.0 . . ?
Cl5S C1SS H10S 108.0 . . ?
Cl6' C1S' Cl4' 110.2(6) . . ?
Cl6' C1S' Cl5' 115.5(6) . . ?
Cl4' C1S' Cl5' 105.3(6) . . ?
Cl6' C1S' H10' 108.5 . . ?
Cl4' C1S' H10' 108.5 . . ?
Cl5' C1S' H10' 108.5 . . ?
Cl52 C1S2 Cl62 111.8(7) . . ?
Cl52 C1S2 Cl42 110.1(6) . . ?
Cl62 C1S2 Cl42 109.5(6) . . ?
Cl52 C1S2 H1S2 108.4 . . ?
Cl62 C1S2 H1S2 108.4 . . ?
Cl42 C1S2 H1S2 108.4 . . ?
Cl9' C1L' Cl7' 113.1(6) . . ?
Cl9' C1L' Cl8' 114.2(6) . . ?
Cl7' C1L' Cl8' 108.1(6) . . ?
Cl9' C1L' H1L' 107.0 . . ?
Cl7' C1L' H1L' 107.0 . . ?
Cl8' C1L' H1L' 107.0 . . ?
N1R C1R C2R 178.0(5) . . ?
C1R C2R H2R1 109.5 . . ?
C1R C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C1R C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
N1P C1P C2P 175.4(5) . . ?
C1P C2P H0PA 109.5 . . ?
C1P C2P H0PB 109.5 . . ?
H0PA C2P H0PB 109.5 . . ?
C1P C2P H0PC 109.5 . . ?
H0PA C2P H0PC 109.5 . . ?
H0PB C2P H0PC 109.5 . . ?
Cl2P C1P' Cl1P 106.0(16) . . ?
Cl2P C1P' Cl3P 108.7(17) . . ?
Cl1P C1P' Cl3P 106.9(16) . . ?
Cl2P C1P' H1P' 111.6 . . ?
Cl1P C1P' H1P' 111.6 . . ?
Cl3P C1P' H1P' 111.6 . . ?

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
C2 C1 N1 C4 -2.4(2) . . . . ?
C83 C1 N1 C4 174.49(18) . . . . ?
N1 C1 C2 C3 1.0(2) . . . . ?
C83 C1 C2 C3 -175.6(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 N1 C4 C3 2.9(2) . . . . ?
C1 N1 C4 C5 -178.4(2) . . . . ?
C2 C3 C4 N1 -2.2(2) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
N1 C4 C5 C27 -75.8(3) . . . . ?
C3 C4 C5 C27 102.6(3) . . . . ?
N1 C4 C5 C26 164.6(2) . . . . ?
C3 C4 C5 C26 -17.0(3) . . . . ?
N1 C4 C5 C6 45.4(3) . . . . ?
C3 C4 C5 C6 -136.3(2) . . . . ?
C27 C5 C6 C7 141.2(2) . . . . ?
C4 C5 C6 C7 19.1(3) . . . . ?
C26 C5 C6 C7 -100.2(3) . . . . ?
C27 C5 C6 C11 -38.9(3) . . . . ?
C4 C5 C6 C11 -160.9(2) . . . . ?
C26 C5 C6 C11 79.8(3) . . . . ?
C11 C6 C7 C8 4.4(3) . . . . ?
C5 C6 C7 C8 -175.6(2) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C10 -2.6(4) . . . . ?
C7 C8 C9 C12 176.3(2) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
C12 C9 C10 C11 -175.3(2) . . . . ?
C9 C10 C11 C6 -0.6(4) . . . . ?
C7 C6 C11 C10 -3.4(4) . . . . ?
C5 C6 C11 C10 176.6(2) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C16 -178.6(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C20 O1 C17 C18 -2.1(3) . . . . ?
C20 O1 C17 C16 177.97(19) . . . . ?
C15 C16 C17 O1 -179.8(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
O1 C17 C18 C19 -179.8(2) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -0.4(3) . . . . ?
C13 C14 C19 C18 179.1(2) . . . . ?
C17 O1 C20 C21 175.50(18) . . . . ?
O1 C20 C21 C22 145.0(2) . . . . ?
O1 C20 C21 C25 -36.0(2) . . . . ?
C25 C21 C22 C23 0.2(3) . . . . ?
C20 C21 C22 C23 179.2(2) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C25 N5 C24 C23 0.1(3) . . . . ?
Pd1A N5 C24 C23 -176.74(16) . . . . ?
C22 C23 C24 N5 -0.6(3) . . . . ?
C24 N5 C25 C21 0.6(3) . . . . ?
Pd1A N5 C25 C21 177.68(15) . . . . ?
C22 C21 C25 N5 -0.7(3) . . . . ?
C20 C21 C25 N5 -179.80(19) . . . . ?
C30 N2 C27 C28 -1.8(3) . . . . ?
C30 N2 C27 C5 175.4(2) . . . . ?
C4 C5 C27 C28 -109.3(3) . . . . ?
C26 C5 C27 C28 9.5(4) . . . . ?
C6 C5 C27 C28 127.2(3) . . . . ?
C4 C5 C27 N2 74.2(3) . . . . ?
C26 C5 C27 N2 -167.0(2) . . . . ?
C6 C5 C27 N2 -49.3(3) . . . . ?
N2 C27 C28 C29 1.3(3) . . . . ?
C5 C27 C28 C29 -175.6(3) . . . . ?
C27 C28 C29 C30 -0.4(4) . . . . ?
C28 C29 C30 N2 -0.7(3) . . . . ?
C28 C29 C30 C31 -179.4(3) . . . . ?
C27 N2 C30 C29 1.6(3) . . . . ?
C27 N2 C30 C31 -179.5(2) . . . . ?
C29 C30 C31 C53 105.5(3) . . . . ?
N2 C30 C31 C53 -73.1(3) . . . . ?
C29 C30 C31 C32 -132.0(3) . . . . ?
N2 C30 C31 C32 49.4(3) . . . . ?
C29 C30 C31 C52 -13.1(4) . . . . ?
N2 C30 C31 C52 168.3(2) . . . . ?
C53 C31 C32 C37 -34.4(3) . . . . ?
C30 C31 C32 C37 -155.9(2) . . . . ?
C52 C31 C32 C37 84.4(3) . . . . ?
C53 C31 C32 C33 147.8(2) . . . . ?
C30 C31 C32 C33 26.3(3) . . . . ?
C52 C31 C32 C33 -93.3(3) . . . . ?
C37 C32 C33 C34 4.7(3) . . . . ?
C31 C32 C33 C34 -177.5(2) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C33 C34 C35 C36 -2.8(3) . . . . ?
C33 C34 C35 C38 176.6(2) . . . . ?
C34 C35 C36 C37 3.1(3) . . . . ?
C38 C35 C36 C37 -176.3(2) . . . . ?
C35 C36 C37 C32 0.5(4) . . . . ?
C33 C32 C37 C36 -4.4(3) . . . . ?
C31 C32 C37 C36 177.8(2) . . . . ?
C45 C40 C41 C42 1.0(3) . . . . ?
C39 C40 C41 C42 179.1(2) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C46 O2 C43 C44 1.3(3) . . . . ?
C46 O2 C43 C42 -178.20(19) . . . . ?
C41 C42 C43 O2 178.28(19) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
O2 C43 C44 C45 -177.73(19) . . . . ?
C42 C43 C44 C45 1.8(3) . . . . ?
C43 C44 C45 C40 -0.9(3) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C39 C40 C45 C44 -178.6(2) . . . . ?
C43 O2 C46 C47 164.58(17) . . . . ?
O2 C46 C47 C51 -51.9(3) . . . . ?
O2 C46 C47 C48 127.8(2) . . . . ?
C51 C47 C48 C49 0.7(3) . . . . ?
C46 C47 C48 C49 -179.0(2) . . . . ?
C47 C48 C49 C50 -0.2(4) . . . . ?
C51 N6 C50 C49 0.3(3) . . . . ?
Pd1A N6 C50 C49 178.19(18) . . . . ?
C48 C49 C50 N6 -0.4(4) . . . . ?
C50 N6 C51 C47 0.2(3) . . . . ?
Pd1A N6 C51 C47 -177.83(17) . . . . ?
C48 C47 C51 N6 -0.8(3) . . . . ?
C46 C47 C51 N6 179.0(2) . . . . ?
C56 N3 C53 C54 -2.1(2) . . . . ?
C56 N3 C53 C31 -179.78(19) . . . . ?
C30 C31 C53 C54 -96.2(3) . . . . ?
C32 C31 C53 C54 141.1(2) . . . . ?
C52 C31 C53 C54 22.7(3) . . . . ?
C30 C31 C53 N3 80.7(2) . . . . ?
C32 C31 C53 N3 -42.0(3) . . . . ?
C52 C31 C53 N3 -160.4(2) . . . . ?
N3 C53 C54 C55 1.1(3) . . . . ?
C31 C53 C54 C55 178.5(2) . . . . ?
C53 C54 C55 C56 0.2(3) . . . . ?
C53 N3 C56 C55 2.3(2) . . . . ?
C53 N3 C56 C57 -177.64(19) . . . . ?
C54 C55 C56 N3 -1.5(3) . . . . ?
C54 C55 C56 C57 178.4(2) . . . . ?
N3 C56 C57 C79 -80.2(2) . . . . ?
C55 C56 C57 C79 100.0(3) . . . . ?
N3 C56 C57 C58 42.1(3) . . . . ?
C55 C56 C57 C58 -137.8(2) . . . . ?
N3 C56 C57 C78 160.8(2) . . . . ?
C55 C56 C57 C78 -19.1(3) . . . . ?
C56 C57 C58 C59 36.4(3) . . . . ?
C79 C57 C58 C59 159.5(2) . . . . ?
C78 C57 C58 C59 -82.4(3) . . . . ?
C56 C57 C58 C63 -145.1(2) . . . . ?
C79 C57 C58 C63 -22.0(3) . . . . ?
C78 C57 C58 C63 96.1(3) . . . . ?
C63 C58 C59 C60 3.1(4) . . . . ?
C57 C58 C59 C60 -178.3(2) . . . . ?
C58 C59 C60 C61 0.2(4) . . . . ?
C59 C60 C61 C62 -3.0(4) . . . . ?
C59 C60 C61 C64 176.4(2) . . . . ?
C60 C61 C62 C63 2.4(4) . . . . ?
C64 C61 C62 C63 -177.0(2) . . . . ?
C61 C62 C63 C58 0.9(4) . . . . ?
C59 C58 C63 C62 -3.6(4) . . . . ?
C57 C58 C63 C62 177.8(2) . . . . ?
C71 C66 C67 C68 1.2(3) . . . . ?
C65 C66 C67 C68 -178.7(2) . . . . ?
C66 C67 C68 C69 0.0(3) . . . . ?
C72 O3 C69 C70 -6.8(3) . . . . ?
C72 O3 C69 C68 174.09(18) . . . . ?
C67 C68 C69 O3 177.49(19) . . . . ?
C67 C68 C69 C70 -1.6(3) . . . . ?
O3 C69 C70 C71 -176.94(19) . . . . ?
C68 C69 C70 C71 2.1(3) . . . . ?
C69 C70 C71 C66 -0.9(3) . . . . ?
C67 C66 C71 C70 -0.7(3) . . . . ?
C65 C66 C71 C70 179.2(2) . . . . ?
C69 O3 C72 C73 170.79(17) . . . . ?
O3 C72 C73 C77 -66.5(2) . . . . ?
O3 C72 C73 C74 112.1(2) . . . . ?
C77 C73 C74 C75 -0.3(3) . . . . ?
C72 C73 C74 C75 -178.93(19) . . . . ?
C73 C74 C75 C76 0.9(3) . . . . ?
C77 N7 C76 C75 -0.1(3) . . . . ?
Pd1A N7 C76 C75 173.03(16) . . . . ?
C74 C75 C76 N7 -0.7(3) . . . . ?
C76 N7 C77 C73 0.8(3) . . . . ?
Pd1A N7 C77 C73 -173.13(16) . . . . ?
C74 C73 C77 N7 -0.6(3) . . . . ?
C72 C73 C77 N7 178.15(18) . . . . ?
C82 N4 C79 C80 -0.9(2) . . . . ?
C82 N4 C79 C57 173.19(19) . . . . ?
C56 C57 C79 C80 -123.3(2) . . . . ?
C58 C57 C79 C80 114.1(3) . . . . ?
C78 C57 C79 C80 -4.0(3) . . . . ?
C56 C57 C79 N4 64.2(3) . . . . ?
C58 C57 C79 N4 -58.5(3) . . . . ?
C78 C57 C79 N4 -176.6(2) . . . . ?
N4 C79 C80 C81 0.0(2) . . . . ?
C57 C79 C80 C81 -173.5(2) . . . . ?
C79 C80 C81 C82 1.0(3) . . . . ?
C80 C81 C82 N4 -1.5(2) . . . . ?
C80 C81 C82 C83 177.9(2) . . . . ?
C79 N4 C82 C81 1.5(2) . . . . ?
C79 N4 C82 C83 -177.99(18) . . . . ?
C2 C1 C83 C82 -106.7(3) . . . . ?
N1 C1 C83 C82 77.2(2) . . . . ?
C2 C1 C83 C84 129.9(2) . . . . ?
N1 C1 C83 C84 -46.2(2) . . . . ?
C2 C1 C83 C104 12.4(3) . . . . ?
N1 C1 C83 C104 -163.69(18) . . . . ?
C81 C82 C83 C1 119.4(2) . . . . ?
N4 C82 C83 C1 -61.3(2) . . . . ?
C81 C82 C83 C84 -119.2(2) . . . . ?
N4 C82 C83 C84 60.2(2) . . . . ?
C81 C82 C83 C104 -0.3(3) . . . . ?
N4 C82 C83 C104 179.04(18) . . . . ?
C1 C83 C84 C85 142.8(2) . . . . ?
C82 C83 C84 C85 20.2(3) . . . . ?
C104 C83 C84 C85 -98.9(2) . . . . ?
C1 C83 C84 C89 -38.5(2) . . . . ?
C82 C83 C84 C89 -161.12(19) . . . . ?
C104 C83 C84 C89 79.8(2) . . . . ?
C89 C84 C85 C86 5.0(3) . . . . ?
C83 C84 C85 C86 -176.3(2) . . . . ?
C84 C85 C86 C87 0.1(4) . . . . ?
C85 C86 C87 C88 -4.9(3) . . . . ?
C85 C86 C87 C90 174.2(2) . . . . ?
C86 C87 C88 C89 4.5(3) . . . . ?
C90 C87 C88 C89 -174.6(2) . . . . ?
C87 C88 C89 C84 0.7(3) . . . . ?
C85 C84 C89 C88 -5.4(3) . . . . ?
C83 C84 C89 C88 175.8(2) . . . . ?
C97 C92 C93 C94 -0.9(3) . . . . ?
C91 C92 C93 C94 176.7(2) . . . . ?
C92 C93 C94 C95 -0.1(3) . . . . ?
C98 O4 C95 C96 5.8(3) . . . . ?
C98 O4 C95 C94 -174.44(19) . . . . ?
C93 C94 C95 O4 -178.6(2) . . . . ?
C93 C94 C95 C96 1.2(3) . . . . ?
O4 C95 C96 C97 178.50(19) . . . . ?
C94 C95 C96 C97 -1.2(3) . . . . ?
C95 C96 C97 C92 0.2(3) . . . . ?
C93 C92 C97 C96 0.8(3) . . . . ?
C91 C92 C97 C96 -176.65(19) . . . . ?
C95 O4 C98 C99 169.09(17) . . . . ?
O4 C98 C99 C103 -47.6(2) . . . . ?
O4 C98 C99 C100 134.5(2) . . . . ?
C103 C99 C100 C101 0.2(3) . . . . ?
C98 C99 C100 C101 178.1(2) . . . . ?
C99 C100 C101 C102 -0.2(3) . . . . ?
C103 N8 C102 C101 0.7(3) . . . . ?
Pd1A N8 C102 C101 -177.01(15) . . . . ?
C100 C101 C102 N8 -0.3(3) . . . . ?
C102 N8 C103 C99 -0.7(3) . . . . ?
Pd1A N8 C103 C99 177.22(16) . . . . ?
C100 C99 C103 N8 0.2(3) . . . . ?
C98 C99 C103 N8 -177.78(19) . . . . ?

_refine_diff_density_max         0.835
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_DVS-TFM-BisN
_database_code_depnum_ccdc_archive 'CCDC 1876529'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-12 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            'C119 H95.50 B2.01 Cl3 F8.04 N12 O6.25 Pd'
_chemical_formula_weight         2180.81
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   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                   11.0253(8)
_cell_length_b                   21.3623(10)
_cell_length_c                   23.5096(11)
_cell_angle_alpha                70.091(5)
_cell_angle_beta                 88.731(6)
_cell_angle_gamma                80.434(6)
_cell_volume                     5130.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17375
_cell_measurement_theta_min      1.9460
_cell_measurement_theta_max      23.9460

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             2246
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            100818
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.778
_diffrn_reflns_theta_max         27.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             20523
_reflns_number_gt                12411
_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 1.171.39.12b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_structure_solution    Sir2014
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20523
_refine_ls_number_parameters     1929
_refine_ls_number_restraints     1381
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_restrained_S_all      1.217
_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 0.4726(4) 0.5401(2) 0.8743(2) 0.0303(11) Uani 1 1 d . . . . .
N1 N 0.3756(3) 0.57157(19) 0.83266(16) 0.0259(9) Uani 1 1 d . . . . .
H1 H 0.377800 0.605656 0.800201 0.031 Uiso 1 1 calc R U . . .
O1 O 0.4975(3) 0.61918(17) 0.28482(14) 0.0375(8) Uani 1 1 d . . . . .
Pd1 Pd 0.75994(4) 0.81248(2) 0.14207(2) 0.03224(14) Uani 1 1 d . . . . .
C2 C 0.4309(5) 0.4903(3) 0.9200(2) 0.0354(12) Uani 1 1 d . . . . .
H2 H 0.475909 0.461541 0.954711 0.042 Uiso 1 1 calc R U . . .
N2 N 0.1156(3) 0.6865(2) 0.78997(16) 0.0281(9) Uani 1 1 d . . . . .
H2N H 0.181820 0.693919 0.770592 0.034 Uiso 1 1 calc R U . . .
O2 O 0.3382(3) 0.97782(16) 0.24281(13) 0.0303(8) Uani 1 1 d . . . . .
C3 C 0.3064(5) 0.4898(3) 0.9052(2) 0.0357(12) Uani 1 1 d . . . . .
H3 H 0.255832 0.460676 0.928285 0.043 Uiso 1 1 calc R U . . .
N3 N 0.2681(3) 0.80295(19) 0.79186(15) 0.0262(9) Uani 1 1 d . . . . .
H3N H 0.289456 0.783370 0.765838 0.031 Uiso 1 1 calc R U . . .
O3 O 0.7551(3) 0.96923(18) 0.26837(14) 0.0373(8) Uani 1 1 d . . . . .
C4 C 0.2751(4) 0.5401(2) 0.8510(2) 0.0298(11) Uani 1 1 d . . . . .
N4 N 0.5284(3) 0.68755(19) 0.83373(16) 0.0269(9) Uani 1 1 d . . . . .
H4 H 0.484186 0.690276 0.803041 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1572(5) 0.5608(3) 0.8117(2) 0.0332(12) Uani 1 1 d . . . . .
N5 N 0.6507(4) 0.7470(2) 0.13745(17) 0.0331(10) Uani 1 1 d . . . . .
N6 N 0.6158(4) 0.8878(2) 0.12780(17) 0.0341(10) Uani 1 1 d . . . . .
C6 C 0.1906(4) 0.5683(2) 0.7454(2) 0.0307(11) Uani 1 1 d . . . . .
C7 C 0.2877(5) 0.5251(3) 0.7335(2) 0.0400(13) Uani 1 1 d . . . . .
H7 H 0.331812 0.491045 0.765806 0.048 Uiso 1 1 calc R U . . .
N7 N 0.8643(4) 0.8795(2) 0.14624(17) 0.0324(10) Uani 1 1 d . . . . .
C8 C 0.3214(5) 0.5308(3) 0.6754(2) 0.0405(13) Uani 1 1 d . . . . .
H8 H 0.388251 0.501505 0.668899 0.049 Uiso 1 1 calc R U . . .
N8 N 0.8982(4) 0.7328(2) 0.16715(18) 0.0350(10) Uani 1 1 d . . . . .
C9 C 0.2542(5) 0.5809(3) 0.6261(2) 0.0378(13) Uani 1 1 d . . . . .
C10 C 0.1527(5) 0.6226(3) 0.6376(2) 0.0408(13) Uani 1 1 d . . . . .
H10 H 0.105554 0.655169 0.605478 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1208(5) 0.6159(3) 0.6969(2) 0.0391(13) Uani 1 1 d . . . . .
H11 H 0.052084 0.643667 0.703895 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2930(5) 0.5876(3) 0.5660(2) 0.0419(13) Uani 1 1 d . . . . .
C13 C 0.3278(5) 0.5920(3) 0.5164(2) 0.0430(13) Uani 1 1 d . . . . .
C14 C 0.3710(5) 0.5977(3) 0.4571(2) 0.0401(13) Uani 1 1 d . . . . .
C15 C 0.4957(5) 0.5863(3) 0.4456(2) 0.0403(13) Uani 1 1 d . . . . .
H15 H 0.553441 0.573333 0.477437 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5352(5) 0.5939(3) 0.3884(2) 0.0404(13) Uani 1 1 d . . . . .
H16 H 0.618827 0.586438 0.381342 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4487(5) 0.6129(2) 0.3410(2) 0.0337(12) Uani 1 1 d . . . . .
C18 C 0.3242(5) 0.6225(3) 0.3511(2) 0.0379(13) Uani 1 1 d . . . . .
H18 H 0.266576 0.633569 0.319439 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2873(5) 0.6154(3) 0.4086(2) 0.0389(13) Uani 1 1 d . . . . .
H19 H 0.203524 0.622715 0.415422 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4166(5) 0.6568(3) 0.2325(2) 0.0369(12) Uani 1 1 d . . . . .
H20A H 0.366962 0.695984 0.238348 0.044 Uiso 1 1 calc R U . . .
H20B H 0.362299 0.628756 0.225247 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4994(5) 0.6781(3) 0.1805(2) 0.0345(12) Uani 1 1 d . . . . .
C22 C 0.5029(5) 0.6574(3) 0.1316(2) 0.0450(14) Uani 1 1 d . . . . .
H22 H 0.452362 0.627569 0.128974 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5828(6) 0.6812(3) 0.0856(2) 0.0531(16) Uani 1 1 d . . . . .
H23 H 0.587576 0.666584 0.052417 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6543(5) 0.7263(3) 0.0895(2) 0.0455(14) Uani 1 1 d . . . . .
H24 H 0.706336 0.742911 0.058298 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5760(5) 0.7223(2) 0.1822(2) 0.0335(12) Uani 1 1 d . . . . .
H25 H 0.575769 0.735536 0.216006 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0810(5) 0.5022(3) 0.8342(2) 0.0445(14) Uani 1 1 d . . . . .
H26A H 0.006501 0.514024 0.809789 0.067 Uiso 1 1 calc R U . . .
H26B H 0.061091 0.494976 0.875673 0.067 Uiso 1 1 calc R U . . .
H26C H 0.128493 0.461702 0.831021 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0820(5) 0.6242(3) 0.8161(2) 0.0327(12) Uani 1 1 d . . . . .
C28 C -0.0264(5) 0.6336(3) 0.8431(2) 0.0419(14) Uani 1 1 d . . . . .
H28 H -0.070115 0.599946 0.864752 0.050 Uiso 1 1 calc R U . . .
C29 C -0.0613(5) 0.7036(3) 0.8325(2) 0.0437(14) Uani 1 1 d . . . . .
H29 H -0.132082 0.724037 0.845701 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0273(4) 0.7356(3) 0.7994(2) 0.0316(11) Uani 1 1 d . . . . .
C31 C 0.0384(4) 0.8093(2) 0.7755(2) 0.0307(11) Uani 1 1 d . . . . .
C32 C 0.0481(4) 0.8355(3) 0.7064(2) 0.0342(12) Uani 1 1 d . . . . .
C33 C -0.0123(5) 0.8110(3) 0.6699(2) 0.0403(13) Uani 1 1 d . . . . .
H33 H -0.057140 0.776532 0.687953 0.048 Uiso 1 1 calc R U . . .
C34 C -0.0085(5) 0.8359(3) 0.6071(2) 0.0431(14) Uani 1 1 d . . . . .
H34 H -0.048764 0.817545 0.583862 0.052 Uiso 1 1 calc R U . . .
C35 C 0.0558(5) 0.8883(3) 0.5793(2) 0.0366(13) Uani 1 1 d . . . . .
C36 C 0.1120(5) 0.9156(3) 0.6157(2) 0.0403(13) Uani 1 1 d . . . . .
H36 H 0.153536 0.951565 0.597838 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1068(5) 0.8899(3) 0.6778(2) 0.0392(13) Uani 1 1 d . . . . .
H37 H 0.143709 0.909492 0.701153 0.047 Uiso 1 1 calc R U . . .
C38 C 0.0764(5) 0.9124(3) 0.5153(2) 0.0395(13) Uani 1 1 d . . . . .
C39 C 0.1110(4) 0.9314(3) 0.4645(2) 0.0363(12) Uani 1 1 d . . . . .
C40 C 0.1592(4) 0.9483(3) 0.4051(2) 0.0333(12) Uani 1 1 d . . . . .
C41 C 0.1467(5) 0.9074(3) 0.3705(2) 0.0364(12) Uani 1 1 d . . . . .
H41 H 0.101372 0.872564 0.385205 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2003(4) 0.9179(3) 0.3154(2) 0.0322(11) Uani 1 1 d . . . . .
H42 H 0.188229 0.891574 0.292298 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2725(4) 0.9680(2) 0.2945(2) 0.0294(11) Uani 1 1 d . . . . .
C44 C 0.2826(4) 1.0108(2) 0.3272(2) 0.0310(11) Uani 1 1 d . . . . .
H44 H 0.327205 1.045973 0.312238 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2263(4) 1.0005(3) 0.3815(2) 0.0333(12) Uani 1 1 d . . . . .
H45 H 0.233206 1.029149 0.403109 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3418(5) 0.9270(3) 0.2153(2) 0.0348(12) Uani 1 1 d . . . . .
H46A H 0.261260 0.929860 0.197939 0.042 Uiso 1 1 calc R U . . .
H46B H 0.364125 0.882487 0.245682 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4338(5) 0.9373(2) 0.1673(2) 0.0317(11) Uani 1 1 d . . . . .
C48 C 0.4252(5) 0.9956(3) 0.1182(2) 0.0393(13) Uani 1 1 d . . . . .
H48 H 0.361733 1.031592 0.114249 0.047 Uiso 1 1 calc R U . . .
C49 C 0.5133(6) 0.9998(3) 0.0744(2) 0.0465(14) Uani 1 1 d . . . . .
H49 H 0.509306 1.039182 0.041103 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6052(5) 0.9469(3) 0.0799(2) 0.0377(13) Uani 1 1 d . . . . .
H50 H 0.662871 0.951071 0.049893 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5307(5) 0.8862(3) 0.1711(2) 0.0342(12) Uani 1 1 d . . . . .
H51 H 0.538843 0.847858 0.205667 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0794(5) 0.8508(3) 0.7896(2) 0.0409(13) Uani 1 1 d . . . . .
H52A H -0.072872 0.897833 0.774735 0.061 Uiso 1 1 calc R U . . .
H52B H -0.089258 0.836365 0.832570 0.061 Uiso 1 1 calc R U . . .
H52C H -0.149366 0.843929 0.770257 0.061 Uiso 1 1 calc R U . . .
C53 C 0.1480(4) 0.8196(2) 0.8070(2) 0.0314(11) Uani 1 1 d . . . . .
C54 C 0.1541(5) 0.8481(3) 0.8506(2) 0.0388(13) Uani 1 1 d . . . . .
H54 H 0.087427 0.863663 0.869997 0.047 Uiso 1 1 calc R U . . .
C55 C 0.2785(5) 0.8498(3) 0.8612(2) 0.0374(12) Uani 1 1 d . . . . .
H55 H 0.308048 0.866895 0.888652 0.045 Uiso 1 1 calc R U . . .
C56 C 0.3486(4) 0.8219(2) 0.8241(2) 0.0293(11) Uani 1 1 d . . . . .
C57 C 0.4854(5) 0.8132(2) 0.8151(2) 0.0314(11) Uani 1 1 d . . . . .
C58 C 0.5134(4) 0.8300(2) 0.7479(2) 0.0270(11) Uani 1 1 d . . . . .
C59 C 0.4401(5) 0.8820(2) 0.7044(2) 0.0354(12) Uani 1 1 d . . . . .
H59 H 0.373026 0.906655 0.716406 0.042 Uiso 1 1 calc R U . . .
C60 C 0.4634(5) 0.8986(3) 0.6433(2) 0.0363(12) Uani 1 1 d . . . . .
H60 H 0.411901 0.933744 0.614973 0.044 Uiso 1 1 calc R U . . .
C61 C 0.5640(4) 0.8626(2) 0.6242(2) 0.0297(11) Uani 1 1 d . . . . .
C62 C 0.6413(4) 0.8123(2) 0.6679(2) 0.0312(11) Uani 1 1 d . . . . .
H62 H 0.710391 0.788928 0.656094 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6175(4) 0.7964(2) 0.7284(2) 0.0274(11) Uani 1 1 d . . . . .
H63 H 0.671270 0.762762 0.756943 0.033 Uiso 1 1 calc R U . . .
C64 C 0.5897(5) 0.8779(3) 0.5613(2) 0.0348(12) Uani 1 1 d . . . . .
C65 C 0.6140(5) 0.8914(3) 0.5090(2) 0.0361(12) Uani 1 1 d . . . . .
C66 C 0.6508(5) 0.9096(2) 0.4475(2) 0.0316(11) Uani 1 1 d . . . . .
C67 C 0.5702(5) 0.9173(3) 0.3998(2) 0.0355(12) Uani 1 1 d . . . . .
H67 H 0.489995 0.909404 0.407673 0.043 Uiso 1 1 calc R U . . .
C68 C 0.6086(5) 0.9366(3) 0.3410(2) 0.0352(12) Uani 1 1 d . . . . .
H68 H 0.554372 0.941611 0.309376 0.042 Uiso 1 1 calc R U . . .
C69 C 0.7281(5) 0.9484(2) 0.3290(2) 0.0322(12) Uani 1 1 d . . . . .
C70 C 0.8095(5) 0.9397(3) 0.3754(2) 0.0416(13) Uani 1 1 d . . . . .
H70 H 0.889857 0.947161 0.367411 0.050 Uiso 1 1 calc R U . . .
C71 C 0.7702(5) 0.9198(3) 0.4343(2) 0.0441(14) Uani 1 1 d . . . . .
H71 H 0.825795 0.913098 0.465866 0.053 Uiso 1 1 calc R U . . .
C72 C 0.8809(5) 0.9725(3) 0.2526(2) 0.0472(15) Uani 1 1 d . . . . .
H72A H 0.935603 0.941466 0.285482 0.057 Uiso 1 1 calc R U . . .
H72B H 0.897368 1.017838 0.245039 0.057 Uiso 1 1 calc R U . . .
C73 C 0.9017(4) 0.9542(2) 0.1973(2) 0.0319(11) Uani 1 1 d . . . . .
C74 C 0.9812(5) 0.9819(2) 0.1528(2) 0.0327(12) Uani 1 1 d . . . . .
H74 H 1.019624 1.016770 0.154676 0.039 Uiso 1 1 calc R U . . .
C75 C 1.0029(5) 0.9574(3) 0.1057(2) 0.0369(12) Uani 1 1 d . . . . .
H75 H 1.057620 0.974731 0.076130 0.044 Uiso 1 1 calc R U . . .
C76 C 0.9427(5) 0.9068(3) 0.1029(2) 0.0388(13) Uani 1 1 d . . . . .
H76 H 0.956033 0.890930 0.070607 0.047 Uiso 1 1 calc R U . . .
C77 C 0.8467(4) 0.9025(2) 0.1922(2) 0.0324(12) Uani 1 1 d . . . . .
H77 H 0.794904 0.882867 0.222445 0.039 Uiso 1 1 calc R U . . .
C78 C 0.5415(5) 0.8624(3) 0.8380(2) 0.0408(13) Uani 1 1 d . . . . .
H78A H 0.628377 0.857504 0.831700 0.061 Uiso 1 1 calc R U . . .
H78B H 0.527477 0.852368 0.880373 0.061 Uiso 1 1 calc R U . . .
H78C H 0.503334 0.908004 0.816073 0.061 Uiso 1 1 calc R U . . .
C79 C 0.5436(5) 0.7415(2) 0.8509(2) 0.0305(11) Uani 1 1 d . . . . .
C80 C 0.6194(5) 0.7155(3) 0.9022(2) 0.0392(13) Uani 1 1 d . . . . .
H80 H 0.645749 0.740049 0.924053 0.047 Uiso 1 1 calc R U . . .
C81 C 0.6501(5) 0.6448(3) 0.9160(2) 0.0357(12) Uani 1 1 d . . . . .
H81 H 0.699454 0.614750 0.948671 0.043 Uiso 1 1 calc R U . . .
C82 C 0.5946(4) 0.6286(2) 0.8729(2) 0.0310(11) Uani 1 1 d . . . . .
C83 C 0.5985(4) 0.5612(2) 0.86429(17) 0.0293(11) Uani 1 1 d D . . . .
O4 O 0.9821(4) 0.6150(2) 0.34685(17) 0.0523(12) Uani 0.92 1 d D . P A 1
C84 C 0.6440(4) 0.5633(2) 0.80245(18) 0.0308(11) Uani 0.92 1 d D . P A 1
C85 C 0.7277(6) 0.6062(4) 0.7729(3) 0.0355(19) Uani 0.92 1 d D . P A 1
H85 H 0.751767 0.634962 0.791023 0.043 Uiso 0.92 1 calc R U P A 1
C86 C 0.7751(6) 0.6067(3) 0.7176(3) 0.0383(19) Uani 0.92 1 d D . P A 1
H86 H 0.828499 0.636336 0.698963 0.046 Uiso 0.92 1 calc R U P A 1
C87 C 0.7439(6) 0.5636(5) 0.6899(3) 0.0381(16) Uani 0.92 1 d D . P A 1
C88 C 0.6624(6) 0.5189(3) 0.7193(2) 0.0388(16) Uani 0.92 1 d D . P A 1
H88 H 0.640031 0.489506 0.701587 0.047 Uiso 0.92 1 calc R U P A 1
C89 C 0.6159(5) 0.5190(3) 0.7745(2) 0.0341(18) Uani 0.92 1 d D . P A 1
H89 H 0.564167 0.488496 0.793629 0.041 Uiso 0.92 1 calc R U P A 1
C90 C 0.7869(6) 0.5667(4) 0.6310(3) 0.045(2) Uani 0.92 1 d D . P A 1
C91 C 0.8187(6) 0.5728(4) 0.5814(3) 0.052(2) Uani 0.92 1 d D . P A 1
C92 C 0.8595(5) 0.5830(3) 0.5201(2) 0.0499(18) Uani 0.92 1 d D . P A 1
C93 C 0.9173(5) 0.6377(3) 0.4900(2) 0.0553(18) Uani 0.92 1 d D . P A 1
H93 H 0.931510 0.667325 0.509393 0.066 Uiso 0.92 1 calc R U P A 1
C94 C 0.9538(6) 0.6481(3) 0.4313(2) 0.0578(19) Uani 0.92 1 d D . P A 1
H94 H 0.989934 0.685480 0.410631 0.069 Uiso 0.92 1 calc R U P A 1
C95 C 0.9363(5) 0.6024(3) 0.4033(2) 0.0471(16) Uani 0.92 1 d D . P A 1
C96 C 0.8782(5) 0.5478(3) 0.4326(2) 0.0489(17) Uani 0.92 1 d D . P A 1
H96 H 0.865414 0.517910 0.413268 0.059 Uiso 0.92 1 calc R U P A 1
C97 C 0.8393(5) 0.5385(3) 0.4912(2) 0.0506(18) Uani 0.92 1 d D . P A 1
H97 H 0.799688 0.502307 0.511133 0.061 Uiso 0.92 1 calc R U P A 1
C98 C 0.9494(6) 0.5806(3) 0.3081(2) 0.0398(17) Uani 0.92 1 d D . P A 1
H98A H 0.864217 0.574177 0.312858 0.048 Uiso 0.92 1 calc R U P A 1
H98B H 1.001567 0.536861 0.317201 0.048 Uiso 0.92 1 calc R U P A 1
O4C O 0.867(3) 0.5881(17) 0.3366(7) 0.034(5) Uani 0.08 1 d D U P A 3
C84C C 0.6440(4) 0.5633(2) 0.80245(18) 0.0308(11) Uani 0.08 1 d D U P A 3
C85C C 0.743(7) 0.594(5) 0.772(3) 0.031(3) Uani 0.08 1 d D U P A 3
H85C H 0.782632 0.618182 0.789924 0.037 Uiso 0.08 1 calc R U P A 3
C86C C 0.782(6) 0.589(4) 0.717(2) 0.031(3) Uani 0.08 1 d D U P A 3
H86C H 0.852326 0.605895 0.700981 0.037 Uiso 0.08 1 calc R U P A 3
C87C C 0.719(7) 0.559(5) 0.686(2) 0.031(3) Uani 0.08 1 d D U P A 3
C88C C 0.617(5) 0.530(3) 0.7145(17) 0.031(3) Uani 0.08 1 d D U P A 3
H88C H 0.571336 0.510096 0.694606 0.037 Uiso 0.08 1 calc R U P A 3
C89C C 0.584(5) 0.531(4) 0.7712(18) 0.031(2) Uani 0.08 1 d D U P A 3
H89C H 0.518745 0.510114 0.789438 0.037 Uiso 0.08 1 calc R U P A 3
C90C C 0.760(6) 0.553(4) 0.6294(16) 0.032(4) Uani 0.08 1 d D U P A 3
C91C C 0.782(6) 0.553(2) 0.5800(10) 0.032(4) Uani 0.08 1 d D U P A 3
C92C C 0.810(4) 0.5643(18) 0.5167(8) 0.034(4) Uani 0.08 1 d DG U P A 3
C93C C 0.877(4) 0.5128(16) 0.4996(8) 0.036(5) Uani 0.08 1 d DG U P A 3
H93C H 0.907201 0.471424 0.528837 0.043 Uiso 0.08 1 calc R U P A 3
C94C C 0.898(4) 0.5232(15) 0.4388(8) 0.036(5) Uani 0.08 1 d DG U P A 3
H94C H 0.942749 0.488750 0.427409 0.043 Uiso 0.08 1 calc R U P A 3
C95C C 0.853(4) 0.5851(15) 0.3951(7) 0.035(5) Uani 0.08 1 d DG U P A 3
C96C C 0.786(4) 0.6366(13) 0.4122(10) 0.035(5) Uani 0.08 1 d DG U P A 3
H96C H 0.755430 0.678014 0.382964 0.042 Uiso 0.08 1 calc R U P A 3
C97C C 0.765(4) 0.6262(15) 0.4730(11) 0.035(5) Uani 0.08 1 d DG U P A 3
H97C H 0.719882 0.660690 0.484393 0.042 Uiso 0.08 1 calc R U P A 3
C98C C 0.987(3) 0.585(3) 0.3114(7) 0.033(6) Uani 0.08 1 d D U P A 3
H98C H 1.022899 0.538590 0.317049 0.040 Uiso 0.08 1 calc R U P A 3
H98D H 1.040868 0.603696 0.330919 0.040 Uiso 0.08 1 calc R U P A 3
C99 C 0.9686(5) 0.6261(2) 0.24483(18) 0.0323(11) Uani 1 1 d D . . . .
C100 C 1.0639(5) 0.6108(3) 0.2086(2) 0.0398(13) Uani 1 1 d . . . . .
H100 H 1.119094 0.570369 0.222051 0.048 Uiso 1 1 calc R U . . .
C101 C 1.0727(5) 0.6584(3) 0.1519(2) 0.0386(13) Uani 1 1 d . . . . .
H101 H 1.134596 0.649890 0.126642 0.046 Uiso 1 1 calc R U . . .
C102 C 0.9912(5) 0.7175(3) 0.1330(2) 0.0375(12) Uani 1 1 d . . . . .
H102 H 0.999852 0.748678 0.094920 0.045 Uiso 1 1 calc R U . . .
C103 C 0.8903(5) 0.6860(3) 0.2227(2) 0.0337(12) Uani 1 1 d . . . . .
H103 H 0.827451 0.695457 0.247125 0.040 Uiso 1 1 calc R U . . .
C104 C 0.6911(5) 0.5077(3) 0.9117(2) 0.0384(13) Uani 1 1 d . . . . .
H10A H 0.771983 0.519113 0.904675 0.058 Uiso 1 1 calc R U . . .
H10B H 0.691146 0.464116 0.908347 0.058 Uiso 1 1 calc R U . . .
H10C H 0.667568 0.506524 0.951566 0.058 Uiso 1 1 calc R U . . .
O1B O 0.3555(3) 0.70433(16) 0.73103(13) 0.0246(7) Uani 0.55 1 d D U P B 1
C1B C 0.4863(10) 0.6828(6) 0.6580(4) 0.031(2) Uani 0.55 1 d D U P B 1
H1B H 0.542117 0.654127 0.688527 0.038 Uiso 0.55 1 calc R U P B 1
N1B N 0.378(2) 0.7124(12) 0.6730(2) 0.032(2) Uani 0.55 1 d D U P B 1
O2B O 0.5274(11) 0.7670(12) 0.3113(4) 0.056(3) Uani 0.55 1 d D U P B 1
C2B C 0.5153(11) 0.6940(8) 0.5993(4) 0.034(2) Uani 0.55 1 d D U P B 1
H2B H 0.590811 0.673570 0.590184 0.041 Uiso 0.55 1 calc R U P B 1
N2B N 0.5053(10) 0.7590(9) 0.3683(4) 0.045(2) Uani 0.55 1 d D U P B 1
C3B C 0.4319(15) 0.7361(11) 0.5524(3) 0.037(2) Uani 0.55 1 d D U P B 1
C4B C 0.3270(13) 0.7698(9) 0.5696(3) 0.034(2) Uani 0.55 1 d D U P B 1
H4B H 0.273025 0.801213 0.539635 0.041 Uiso 0.55 1 calc R U P B 1
C5B C 0.3000(11) 0.7590(6) 0.6285(3) 0.034(2) Uani 0.55 1 d D U P B 1
H5B H 0.229109 0.782761 0.638452 0.040 Uiso 0.55 1 calc R U P B 1
C6B C 0.4578(11) 0.7447(12) 0.4888(4) 0.040(2) Uani 0.55 1 d D U P B 1
C7B C 0.5770(11) 0.7313(7) 0.4691(4) 0.042(2) Uani 0.55 1 d D U P B 1
H7B H 0.642793 0.715634 0.497259 0.050 Uiso 0.55 1 calc R U P B 1
C8B C 0.5987(10) 0.7407(7) 0.4100(4) 0.045(2) Uani 0.55 1 d D U P B 1
H8B H 0.679373 0.734359 0.397998 0.054 Uiso 0.55 1 calc R U P B 1
C9B C 0.3882(10) 0.7659(10) 0.3868(4) 0.045(2) Uani 0.55 1 d D U P B 1
H9B H 0.323444 0.775458 0.358795 0.054 Uiso 0.55 1 calc R U P B 1
C10B C 0.3627(10) 0.7592(12) 0.4455(5) 0.043(2) Uani 0.55 1 d D U P B 1
H10D H 0.281232 0.764370 0.456776 0.052 Uiso 0.55 1 calc R U P B 1
O1B' O 0.3555(3) 0.70433(16) 0.73103(13) 0.0246(7) Uani 0.37 1 d D U P C 2
C1B' C 0.4731(14) 0.6714(8) 0.6587(4) 0.027(4) Uani 0.37 1 d D U P C 2
H1B' H 0.515397 0.634674 0.689549 0.032 Uiso 0.37 1 calc R U P C 2
N1B' N 0.386(2) 0.7154(15) 0.6733(3) 0.024(3) Uani 0.37 1 d D U P C 2
O2B' O 0.5664(14) 0.7698(14) 0.3129(4) 0.039(4) Uani 0.37 1 d D U P C 2
C2B' C 0.5006(15) 0.6794(8) 0.6004(4) 0.025(3) Uani 0.37 1 d D U P C 2
H2B' H 0.559963 0.647670 0.591996 0.031 Uiso 0.37 1 calc R U P C 2
N2B' N 0.5375(11) 0.7618(11) 0.3692(4) 0.030(3) Uani 0.37 1 d D U P C 2
C3B' C 0.4409(19) 0.7348(13) 0.5525(4) 0.024(3) Uani 0.37 1 d D U P C 2
C4B' C 0.3487(13) 0.7773(8) 0.5691(4) 0.023(3) Uani 0.37 1 d D U P C 2
H4B' H 0.303822 0.813517 0.538833 0.027 Uiso 0.37 1 calc R U P C 2
C5B' C 0.3211(13) 0.7683(7) 0.6277(3) 0.024(3) Uani 0.37 1 d D U P C 2
H5B' H 0.258502 0.797932 0.636865 0.029 Uiso 0.37 1 calc R U P C 2
C6B' C 0.4743(13) 0.7455(15) 0.4893(4) 0.027(3) Uani 0.37 1 d D U P C 2
C7B' C 0.5956(13) 0.7447(9) 0.4702(4) 0.029(3) Uani 0.37 1 d D U P C 2
H7B' H 0.658252 0.739244 0.498163 0.035 Uiso 0.37 1 calc R U P C 2
C8B' C 0.6250(12) 0.7515(9) 0.4123(5) 0.032(3) Uani 0.37 1 d D U P C 2
H8B' H 0.707120 0.749089 0.401966 0.038 Uiso 0.37 1 calc R U P C 2
C9B' C 0.4182(11) 0.7695(15) 0.3847(5) 0.030(3) Uani 0.37 1 d D U P C 2
H9B' H 0.356715 0.779447 0.354929 0.036 Uiso 0.37 1 calc R U P C 2
C10' C 0.3853(12) 0.7633(15) 0.4425(5) 0.029(3) Uani 0.37 1 d D U P C 2
H10E H 0.302403 0.770895 0.450859 0.035 Uiso 0.37 1 calc R U P C 2
C1T C 1.2772(6) 0.6717(3) -0.0135(3) 0.0452(14) Uani 1 1 d . . . . .
N1T N 1.2724(5) 0.6800(3) 0.0313(2) 0.0611(15) Uani 1 1 d . . . . .
C2T C 1.2831(7) 0.6605(3) -0.0708(2) 0.0628(19) Uani 1 1 d . . . . .
H2TA H 1.239979 0.624247 -0.068648 0.094 Uiso 1 1 calc R U . . .
H2TB H 1.367578 0.648795 -0.079594 0.094 Uiso 1 1 calc R U . . .
H2TC H 1.245698 0.700855 -0.102224 0.094 Uiso 1 1 calc R U . . .
B1A B 1.0844(5) 0.7779(2) 0.2765(2) 0.043(2) Uani 0.68 1 d D U P D 1
F1A F 0.9587(4) 0.7830(2) 0.2839(2) 0.0591(13) Uani 0.68 1 d D U P D 1
F2A F 1.1423(5) 0.7639(2) 0.33404(19) 0.0537(14) Uani 0.68 1 d D U P D 1
F3A F 1.1136(4) 0.8377(2) 0.2364(2) 0.0446(12) Uani 0.68 1 d D U P D 1
F4A F 1.1277(4) 0.72535(18) 0.25519(17) 0.0381(10) Uani 0.68 1 d D U P D 1
B1A' B 1.0554(12) 0.7789(7) 0.3138(6) 0.096(5) Uani 0.25 1 d D U P E 2
F1A' F 0.9425(13) 0.8147(8) 0.3203(8) 0.107(5) Uani 0.25 1 d D U P E 2
F2A' F 1.1299(14) 0.7668(9) 0.3664(7) 0.091(5) Uani 0.25 1 d D U P E 2
F3A' F 1.1135(19) 0.8135(11) 0.2627(7) 0.123(7) Uani 0.25 1 d D U P E 2
F4A' F 1.0402(17) 0.7169(7) 0.3104(9) 0.116(5) Uani 0.25 1 d D U P E 2
B1AC B 1.033129 0.784703 0.320548 0.075 Uani 0.08 1 d D U P F 3
F1AC F 0.968677 0.846228 0.320145 0.071 Uani 0.08 1 d D U P F 3
F2AC F 1.102668 0.754514 0.376335 0.071 Uani 0.08 1 d D U P F 3
F3AC F 1.111596 0.792061 0.272699 0.079 Uani 0.08 1 d D U P F 3
F4AC F 0.951679 0.742618 0.317464 0.087 Uani 0.08 1 d D U P F 3
B2A B 0.8082(11) 0.8760(6) -0.0308(4) 0.053(2) Uani 0.68 1 d D U P G 1
F5A F 0.8060(5) 0.9390(2) -0.0222(2) 0.0541(12) Uani 0.68 1 d D U P G 1
F6A F 0.6865(5) 0.8633(3) -0.0226(2) 0.0603(14) Uani 0.68 1 d D U P G 1
F7A F 0.8790(6) 0.8259(3) 0.0148(2) 0.0678(16) Uani 0.68 1 d D U P G 1
F8A F 0.8448(8) 0.8831(5) -0.0863(2) 0.076(3) Uani 0.68 1 d D U P G 1
B2A' B 0.8500(15) 0.8546(7) -0.0364(7) 0.068(5) Uani 0.32 1 d D U P H 2
F5A' F 0.8059(12) 0.8026(6) -0.0505(6) 0.093(4) Uani 0.32 1 d D U P H 2
F6A' F 0.7624(13) 0.8738(8) 0.0017(6) 0.100(5) Uani 0.32 1 d D U P H 2
F7A' F 0.9583(11) 0.8291(7) -0.0026(5) 0.071(3) Uani 0.32 1 d D U P H 2
F8A' F 0.8568(15) 0.9044(9) -0.0880(6) 0.080(6) Uani 0.32 1 d D U P H 2
C1S C 1.2686(7) 0.8335(5) 0.0397(4) 0.044(2) Uani 0.6 1 d D U P I 1
H1S H 1.244114 0.796818 0.028942 0.053 Uiso 0.6 1 calc R U P I 1
Cl1S Cl 1.2391(5) 0.8204(3) 0.1158(2) 0.0505(10) Uani 0.6 1 d D U P I 1
Cl2S Cl 1.1841(3) 0.91242(19) -0.00855(12) 0.0648(8) Uani 0.6 1 d D U P I 1
Cl3S Cl 1.4239(3) 0.8356(3) 0.0248(3) 0.0842(19) Uani 0.6 1 d D U P I 1
C1S' C 1.2824(11) 0.8138(7) 0.0566(6) 0.105(6) Uani 0.4 1 d D U P J 2
H1S' H 1.304705 0.768108 0.054819 0.126 Uiso 0.4 1 calc R U P J 2
Cl1' Cl 1.2413(12) 0.8091(8) 0.1297(4) 0.111(4) Uani 0.4 1 d D U P J 2
Cl2' Cl 1.1560(5) 0.8597(4) 0.0042(2) 0.0823(15) Uani 0.4 1 d D U P J 2
Cl3' Cl 1.4061(8) 0.8572(7) 0.0345(6) 0.153(6) Uani 0.4 1 d D U P J 2
N1U N 0.837(2) 0.7324(11) 0.5710(10) 0.081(6) Uani 0.3 1 d . U P . .
C1U C 0.887(3) 0.7519(15) 0.5286(13) 0.088(8) Uani 0.3 1 d . U P . .
C2U C 0.974(2) 0.7731(12) 0.4758(10) 0.071(6) Uani 0.3 1 d . U P . .
H2U1 H 1.015797 0.807288 0.480033 0.106 Uiso 0.3 1 calc R U P . .
H2U2 H 0.927004 0.790505 0.438125 0.106 Uiso 0.3 1 calc R U P . .
H2U3 H 1.033344 0.734510 0.476190 0.106 Uiso 0.3 1 calc R U P . .
O1W O 0.7342(17) 0.7793(9) 0.2759(7) 0.051(4) Uani 0.25 1 d D U P K 1
H1W H 0.803(3) 0.787(9) 0.284(8) 0.077 Uiso 0.25 1 d D U P L 1
H2W H 0.675(5) 0.793(5) 0.293(6) 0.077 Uiso 0.25 1 d D U P M 1
N1V N 0.8568(13) 0.6439(7) 0.0279(6) 0.076(4) Uani 0.4 1 d D U P N 1
C1V C 0.9277(13) 0.6715(7) -0.0035(6) 0.049(3) Uani 0.4 1 d D U P N 1
C2V C 0.9990(13) 0.7256(7) -0.0400(6) 0.055(3) Uani 0.4 1 d D U P N 1
H2V1 H 1.074471 0.721502 -0.018475 0.082 Uiso 0.4 1 calc R U P N 1
H2V2 H 0.950654 0.769330 -0.046388 0.082 Uiso 0.4 1 calc R U P N 1
H2V3 H 1.017096 0.720360 -0.078461 0.082 Uiso 0.4 1 calc R U P N 1
N1V' N 0.9557(15) 0.6293(9) 0.0021(7) 0.051(3) Uani 0.3 1 d D U P O -2
C1V' C 1.0012(18) 0.5760(9) 0.0042(8) 0.055(4) Uani 0.3 1 d D U P O -2
C2V' C 1.036(2) 0.5074(10) -0.0022(14) 0.072(5) Uani 0.3 1 d D U P O -2
H2V4 H 1.078619 0.476292 0.034221 0.108 Uiso 0.3 1 calc R U P O -2
H2V5 H 1.088450 0.510756 -0.035812 0.108 Uiso 0.3 1 calc R U P O -2
H2V6 H 0.962845 0.491630 -0.008926 0.108 Uiso 0.3 1 calc R U P O -2
O1C O 0.361(5) 0.735(3) 0.6633(12) 0.043(8) Uani 0.08 1 d D U P P 3
C1C C 0.498(6) 0.694(4) 0.6017(10) 0.037(6) Uani 0.08 1 d D U P P 3
H1C H 0.541295 0.662294 0.635796 0.044 Uiso 0.08 1 calc R U P P 3
N1C N 0.393(3) 0.733(2) 0.6086(10) 0.037(6) Uani 0.08 1 d D U P P 3
O2C O 0.664(3) 0.782(2) 0.2639(10) 0.027(7) Uani 0.08 1 d D U P P 3
C2C C 0.542(3) 0.699(2) 0.5460(11) 0.037(6) Uani 0.08 1 d D U P P 3
H2C H 0.611678 0.670001 0.542249 0.044 Uiso 0.08 1 calc R U P P 3
N2C N 0.622(2) 0.772(3) 0.3187(11) 0.031(5) Uani 0.08 1 d D U P P 3
C3C C 0.482(3) 0.749(2) 0.4941(9) 0.036(5) Uani 0.08 1 d D U P P 3
C4C C 0.364(3) 0.778(2) 0.5025(10) 0.037(6) Uani 0.08 1 d D U P P 3
H4C H 0.312330 0.802298 0.468789 0.045 Uiso 0.08 1 calc R U P P 3
C5C C 0.322(5) 0.773(5) 0.5584(12) 0.037(6) Uani 0.08 1 d D U P P 3
H5C H 0.245324 0.796989 0.562549 0.044 Uiso 0.08 1 calc R U P P 3
C6C C 0.531(2) 0.758(2) 0.4337(9) 0.034(5) Uani 0.08 1 d D U P P 3
C7C C 0.654(3) 0.765(3) 0.4199(12) 0.033(5) Uani 0.08 1 d D U P P 3
H7C H 0.705589 0.768414 0.448864 0.040 Uiso 0.08 1 calc R U P P 3
C8C C 0.698(2) 0.766(3) 0.3652(11) 0.032(5) Uani 0.08 1 d D U P P 3
H8C H 0.782651 0.762833 0.359801 0.038 Uiso 0.08 1 calc R U P P 3
C9C C 0.500(2) 0.776(4) 0.3279(12) 0.032(6) Uani 0.08 1 d D U P P 3
H9C H 0.446219 0.783864 0.295376 0.038 Uiso 0.08 1 calc R U P P 3
C10C C 0.453(2) 0.769(5) 0.3838(14) 0.032(5) Uani 0.08 1 d D U P P 3
H10F H 0.369083 0.770855 0.388674 0.039 Uiso 0.08 1 calc R U P P 3


_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 1.364(7) . ?
C1 N1 1.383(6) . ?
C1 C83 1.519(7) . ?
N1 C4 1.377(6) . ?
N1 H1 0.8600 . ?
O1 C17 1.387(6) . ?
O1 C20 1.446(6) . ?
Pd1 N7 2.009(4) . ?
Pd1 N6 2.009(4) . ?
Pd1 N8 2.016(4) . ?
Pd1 N5 2.022(4) . ?
C2 C3 1.426(7) . ?
C2 H2 0.9300 . ?
N2 C27 1.373(6) . ?
N2 C30 1.381(6) . ?
N2 H2N 0.8600 . ?
O2 C43 1.373(5) . ?
O2 C46 1.436(6) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9300 . ?
N3 C56 1.372(6) . ?
N3 C53 1.384(6) . ?
N3 H3N 0.8600 . ?
O3 C69 1.382(5) . ?
O3 C72 1.434(6) . ?
C4 C5 1.524(7) . ?
N4 C82 1.379(6) . ?
N4 C79 1.380(6) . ?
N4 H4 0.8600 . ?
C5 C27 1.501(7) . ?
C5 C6 1.552(7) . ?
C5 C26 1.558(7) . ?
N5 C25 1.339(6) . ?
N5 C24 1.342(6) . ?
N6 C51 1.365(6) . ?
N6 C50 1.365(6) . ?
C6 C7 1.383(7) . ?
C6 C11 1.384(7) . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
N7 C77 1.329(6) . ?
N7 C76 1.360(6) . ?
C8 C9 1.403(7) . ?
C8 H8 0.9300 . ?
N8 C102 1.354(6) . ?
N8 C103 1.360(6) . ?
C9 C10 1.392(7) . ?
C9 C12 1.435(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.197(7) . ?
C13 C14 1.434(7) . ?
C14 C19 1.391(7) . ?
C14 C15 1.393(7) . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(7) . ?
C18 C19 1.368(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.497(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.365(7) . ?
C21 C25 1.377(7) . ?
C22 C23 1.392(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.358(7) . ?
C28 C29 1.416(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.506(7) . ?
C31 C53 1.514(7) . ?
C31 C32 1.535(6) . ?
C31 C52 1.542(6) . ?
C32 C33 1.379(7) . ?
C32 C37 1.385(7) . ?
C33 C34 1.391(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(7) . ?
C35 C38 1.442(7) . ?
C36 C37 1.379(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.198(7) . ?
C39 C40 1.433(7) . ?
C40 C45 1.391(7) . ?
C40 C41 1.403(7) . ?
C41 C42 1.375(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.398(7) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.485(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.371(7) . ?
C47 C51 1.375(7) . ?
C48 C49 1.390(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.359(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.368(7) . ?
C54 C55 1.408(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.373(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.508(7) . ?
C57 C79 1.510(7) . ?
C57 C58 1.531(6) . ?
C57 C78 1.548(7) . ?
C58 C59 1.377(7) . ?
C58 C63 1.403(6) . ?
C59 C60 1.387(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.397(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.385(7) . ?
C61 C64 1.433(7) . ?
C62 C63 1.377(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.199(7) . ?
C65 C66 1.433(7) . ?
C66 C71 1.381(7) . ?
C66 C67 1.394(7) . ?
C67 C68 1.380(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.387(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.371(7) . ?
C70 C71 1.386(7) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.483(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C77 1.385(7) . ?
C73 C74 1.388(7) . ?
C74 C75 1.378(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.379(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.378(7) . ?
C80 C81 1.414(7) . ?
C80 H80 0.9300 . ?
C81 C82 1.363(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.515(7) . ?
C83 C84C 1.516(4) . ?
C83 C84 1.516(4) . ?
C83 C104 1.544(7) . ?
O4 C95 1.364(6) . ?
O4 C98 1.435(7) . ?
C84 C89 1.397(7) . ?
C84 C85 1.412(7) . ?
C85 C86 1.388(7) . ?
C85 H85 0.9300 . ?
C86 C87 1.382(9) . ?
C86 H86 0.9300 . ?
C87 C88 1.417(9) . ?
C87 C90 1.438(7) . ?
C88 C89 1.384(7) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C91 1.181(7) . ?
C91 C92 1.454(7) . ?
C92 C97 1.390(4) . ?
C92 C93 1.392(4) . ?
C93 C94 1.383(4) . ?
C93 H93 0.9300 . ?
C94 C95 1.390(4) . ?
C94 H94 0.9300 . ?
C95 C96 1.386(4) . ?
C96 C97 1.393(4) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C98 C99 1.507(4) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
O4C C95C 1.364(7) . ?
O4C C98C 1.435(9) . ?
C84C C89C 1.399(8) . ?
C84C C85C 1.415(8) . ?
C85C C86C 1.388(9) . ?
C85C H85C 0.9300 . ?
C86C C87C 1.383(10) . ?
C86C H86C 0.9300 . ?
C87C C88C 1.417(10) . ?
C87C C90C 1.440(9) . ?
C88C C89C 1.384(8) . ?
C88C H88C 0.9300 . ?
C89C H89C 0.9300 . ?
C90C C91C 1.186(9) . ?
C91C C92C 1.458(8) . ?
C92C C93C 1.3900 . ?
C92C C97C 1.3900 . ?
C93C C94C 1.3900 . ?
C93C H93C 0.9300 . ?
C94C C95C 1.3900 . ?
C94C H94C 0.9300 . ?
C95C C96C 1.3900 . ?
C96C C97C 1.3900 . ?
C96C H96C 0.9300 . ?
C97C H97C 0.9300 . ?
C98C C99 1.510(5) . ?
C98C H98C 0.9700 . ?
C98C H98D 0.9700 . ?
C99 C103 1.362(7) . ?
C99 C100 1.405(7) . ?
C100 C101 1.386(7) . ?
C100 H100 0.9300 . ?
C101 C102 1.363(7) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H10A 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10C 0.9600 . ?
O1B N1B 1.340(6) . ?
C1B N1B 1.350(10) . ?
C1B C2B 1.357(8) . ?
C1B H1B 0.9300 . ?
N1B C5B 1.370(8) . ?
O2B N2B 1.315(7) . ?
C2B C3B 1.402(9) . ?
C2B H2B 0.9300 . ?
N2B C8B 1.350(9) . ?
N2B C9B 1.354(9) . ?
C3B C4B 1.386(9) . ?
C3B C6B 1.471(8) . ?
C4B C5B 1.358(8) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C6B C10B 1.399(9) . ?
C6B C7B 1.400(9) . ?
C7B C8B 1.357(9) . ?
C7B H7B 0.9300 . ?
C8B H8B 0.9300 . ?
C9B C10B 1.366(9) . ?
C9B H9B 0.9300 . ?
C10B H10D 0.9300 . ?
O1B' N1B' 1.342(6) . ?
C1B' N1B' 1.350(10) . ?
C1B' C2B' 1.357(9) . ?
C1B' H1B' 0.9300 . ?
N1B' C5B' 1.370(8) . ?
O2B' N2B' 1.314(7) . ?
C2B' C3B' 1.403(10) . ?
C2B' H2B' 0.9300 . ?
N2B' C8B' 1.350(10) . ?
N2B' C9B' 1.356(10) . ?
C3B' C4B' 1.388(9) . ?
C3B' C6B' 1.472(8) . ?
C4B' C5B' 1.359(9) . ?
C4B' H4B' 0.9300 . ?
C5B' H5B' 0.9300 . ?
C6B' C10' 1.400(9) . ?
C6B' C7B' 1.401(10) . ?
C7B' C8B' 1.357(9) . ?
C7B' H7B' 0.9300 . ?
C8B' H8B' 0.9300 . ?
C9B' C10' 1.367(9) . ?
C9B' H9B' 0.9300 . ?
C10' H10E 0.9300 . ?
C1T N1T 1.124(6) . ?
C1T C2T 1.446(8) . ?
C2T H2TA 0.9600 . ?
C2T H2TB 0.9600 . ?
C2T H2TC 0.9600 . ?
B1A F1A 1.385(4) . ?
B1A F3A 1.388(4) . ?
B1A F4A 1.391(4) . ?
B1A F2A 1.424(4) . ?
B1A' F1A' 1.383(5) . ?
B1A' F3A' 1.385(5) . ?
B1A' F4A' 1.391(5) . ?
B1A' F2A' 1.423(5) . ?
B1AC F1AC 1.3834 . ?
B1AC F3AC 1.3857 . ?
B1AC F4AC 1.3912 . ?
B1AC F2AC 1.4241 . ?
B2A F8A 1.322(12) . ?
B2A F7A 1.374(11) . ?
B2A F6A 1.409(13) . ?
B2A F5A 1.424(13) . ?
B2A' F8A' 1.323(12) . ?
B2A' F7A' 1.372(12) . ?
B2A' F6A' 1.408(13) . ?
B2A' F5A' 1.421(14) . ?
C1S Cl1S 1.745(8) . ?
C1S Cl3S 1.746(8) . ?
C1S Cl2S 1.794(10) . ?
C1S H1S 0.9800 . ?
C1S' Cl1' 1.744(9) . ?
C1S' Cl3' 1.747(9) . ?
C1S' Cl2' 1.794(10) . ?
C1S' H1S' 0.9800 . ?
N1U C1U 1.12(3) . ?
C1U C2U 1.54(4) . ?
C2U H2U1 0.9600 . ?
C2U H2U2 0.9600 . ?
C2U H2U3 0.9600 . ?
O1W H1W 0.830(5) . ?
O1W H2W 0.830(5) . ?
N1V C1V 1.155(5) . ?
C1V C2V 1.513(5) . ?
C2V H2V1 0.9600 . ?
C2V H2V2 0.9600 . ?
C2V H2V3 0.9600 . ?
N1V' C1V' 1.151(5) . ?
C1V' C2V' 1.508(5) . ?
C2V' H2V4 0.9600 . ?
C2V' H2V5 0.9600 . ?
C2V' H2V6 0.9600 . ?
O1C N1C 1.340(7) . ?
C1C N1C 1.350(11) . ?
C1C C2C 1.359(9) . ?
C1C H1C 0.9300 . ?
N1C C5C 1.370(9) . ?
O2C N2C 1.314(8) . ?
C2C C3C 1.404(10) . ?
C2C H2C 0.9300 . ?
N2C C8C 1.350(10) . ?
N2C C9C 1.356(10) . ?
C3C C4C 1.389(10) . ?
C3C C6C 1.472(9) . ?
C4C C5C 1.359(9) . ?
C4C H4C 0.9300 . ?
C5C H5C 0.9300 . ?
C6C C10C 1.400(9) . ?
C6C C7C 1.400(10) . ?
C7C C8C 1.358(10) . ?
C7C H7C 0.9300 . ?
C8C H8C 0.9300 . ?
C9C C10C 1.366(10) . ?
C9C H9C 0.9300 . ?
C10C H10F 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
C2 C1 N1 107.0(4) . . ?
C2 C1 C83 131.2(4) . . ?
N1 C1 C83 121.7(4) . . ?
C4 N1 C1 109.7(4) . . ?
C4 N1 H1 125.1 . . ?
C1 N1 H1 125.1 . . ?
C17 O1 C20 116.6(4) . . ?
N7 Pd1 N6 86.43(16) . . ?
N7 Pd1 N8 94.83(16) . . ?
N6 Pd1 N8 172.88(15) . . ?
N7 Pd1 N5 178.40(16) . . ?
N6 Pd1 N5 91.97(16) . . ?
N8 Pd1 N5 86.75(16) . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
C27 N2 C30 109.8(4) . . ?
C27 N2 H2N 125.1 . . ?
C30 N2 H2N 125.1 . . ?
C43 O2 C46 115.5(4) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C56 N3 C53 110.7(4) . . ?
C56 N3 H3N 124.6 . . ?
C53 N3 H3N 124.6 . . ?
C69 O3 C72 118.4(4) . . ?
C3 C4 N1 107.7(4) . . ?
C3 C4 C5 130.8(4) . . ?
N1 C4 C5 121.4(4) . . ?
C82 N4 C79 110.2(4) . . ?
C82 N4 H4 124.9 . . ?
C79 N4 H4 124.9 . . ?
C27 C5 C4 111.2(4) . . ?
C27 C5 C6 112.0(4) . . ?
C4 C5 C6 109.2(4) . . ?
C27 C5 C26 109.2(4) . . ?
C4 C5 C26 108.0(4) . . ?
C6 C5 C26 107.0(4) . . ?
C25 N5 C24 118.7(4) . . ?
C25 N5 Pd1 121.3(3) . . ?
C24 N5 Pd1 120.0(3) . . ?
C51 N6 C50 115.6(4) . . ?
C51 N6 Pd1 120.4(3) . . ?
C50 N6 Pd1 123.4(3) . . ?
C7 C6 C11 118.2(5) . . ?
C7 C6 C5 120.5(4) . . ?
C11 C6 C5 121.3(5) . . ?
C8 C7 C6 122.3(5) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C77 N7 C76 118.6(4) . . ?
C77 N7 Pd1 116.8(3) . . ?
C76 N7 Pd1 124.4(3) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C102 N8 C103 116.4(4) . . ?
C102 N8 Pd1 127.4(4) . . ?
C103 N8 Pd1 115.8(3) . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 C12 122.6(5) . . ?
C8 C9 C12 118.9(5) . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 120.6(5) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C9 178.4(6) . . ?
C12 C13 C14 179.2(7) . . ?
C19 C14 C15 117.6(5) . . ?
C19 C14 C13 120.0(5) . . ?
C15 C14 C13 122.4(5) . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 O1 124.1(4) . . ?
C18 C17 C16 121.0(5) . . ?
O1 C17 C16 114.8(5) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C14 122.0(5) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
O1 C20 C21 105.6(4) . . ?
O1 C20 H20A 110.6 . . ?
C21 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C25 118.1(5) . . ?
C22 C21 C20 124.5(5) . . ?
C25 C21 C20 117.4(4) . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
N5 C24 C23 121.3(5) . . ?
N5 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N5 C25 C21 123.1(4) . . ?
N5 C25 H25 118.5 . . ?
C21 C25 H25 118.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N2 107.1(5) . . ?
C28 C27 C5 130.3(5) . . ?
N2 C27 C5 122.5(4) . . ?
C27 C28 C29 108.2(5) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
C30 C29 C28 107.7(5) . . ?
C30 C29 H29 126.1 . . ?
C28 C29 H29 126.1 . . ?
C29 C30 N2 107.1(5) . . ?
C29 C30 C31 130.8(5) . . ?
N2 C30 C31 122.1(4) . . ?
C30 C31 C53 108.9(4) . . ?
C30 C31 C32 111.9(4) . . ?
C53 C31 C32 111.6(4) . . ?
C30 C31 C52 108.9(4) . . ?
C53 C31 C52 109.1(4) . . ?
C32 C31 C52 106.3(4) . . ?
C33 C32 C37 117.1(4) . . ?
C33 C32 C31 121.5(5) . . ?
C37 C32 C31 121.1(5) . . ?
C32 C33 C34 122.3(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.3(5) . . ?
C34 C35 C38 123.6(5) . . ?
C36 C35 C38 117.8(5) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 121.7(5) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C35 170.6(5) . . ?
C38 C39 C40 174.7(6) . . ?
C45 C40 C41 117.9(4) . . ?
C45 C40 C39 122.9(5) . . ?
C41 C40 C39 119.0(5) . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
O2 C43 C42 123.3(4) . . ?
O2 C43 C44 116.7(4) . . ?
C42 C43 C44 120.0(4) . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C40 121.5(5) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
O2 C46 C47 109.3(4) . . ?
O2 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
O2 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C51 118.0(4) . . ?
C48 C47 C46 122.7(5) . . ?
C51 C47 C46 119.3(4) . . ?
C47 C48 C49 118.6(5) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 N6 122.3(5) . . ?
C49 C50 H50 118.9 . . ?
N6 C50 H50 118.9 . . ?
N6 C51 C47 124.7(5) . . ?
N6 C51 H51 117.7 . . ?
C47 C51 H51 117.7 . . ?
C31 C52 H52A 109.5 . . ?
C31 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C31 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N3 106.3(4) . . ?
C54 C53 C31 130.9(4) . . ?
N3 C53 C31 122.7(4) . . ?
C53 C54 C55 108.3(4) . . ?
C53 C54 H54 125.8 . . ?
C55 C54 H54 125.8 . . ?
C56 C55 C54 108.3(4) . . ?
C56 C55 H55 125.9 . . ?
C54 C55 H55 125.9 . . ?
N3 C56 C55 106.4(4) . . ?
N3 C56 C57 122.7(4) . . ?
C55 C56 C57 130.9(4) . . ?
C56 C57 C79 109.3(4) . . ?
C56 C57 C58 111.2(4) . . ?
C79 C57 C58 110.6(4) . . ?
C56 C57 C78 109.3(4) . . ?
C79 C57 C78 109.1(4) . . ?
C58 C57 C78 107.3(4) . . ?
C59 C58 C63 117.4(4) . . ?
C59 C58 C57 120.5(4) . . ?
C63 C58 C57 121.9(4) . . ?
C58 C59 C60 121.8(5) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 118.2(4) . . ?
C62 C61 C64 120.1(5) . . ?
C60 C61 C64 121.6(5) . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C58 121.1(4) . . ?
C62 C63 H63 119.4 . . ?
C58 C63 H63 119.4 . . ?
C65 C64 C61 178.1(5) . . ?
C64 C65 C66 175.7(6) . . ?
C71 C66 C67 118.2(4) . . ?
C71 C66 C65 119.4(5) . . ?
C67 C66 C65 122.3(5) . . ?
C68 C67 C66 120.4(5) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 O3 124.7(5) . . ?
C70 C69 C68 120.4(4) . . ?
O3 C69 C68 114.9(4) . . ?
C69 C70 C71 119.1(5) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 H70 120.5 . . ?
C66 C71 C70 121.8(5) . . ?
C66 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
O3 C72 C73 108.1(4) . . ?
O3 C72 H72A 110.1 . . ?
C73 C72 H72A 110.1 . . ?
O3 C72 H72B 110.1 . . ?
C73 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C77 C73 C74 117.9(4) . . ?
C77 C73 C72 118.1(4) . . ?
C74 C73 C72 123.7(5) . . ?
C75 C74 C73 119.5(5) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 119.3(5) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
N7 C76 C75 121.4(4) . . ?
N7 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
N7 C77 C73 123.2(4) . . ?
N7 C77 H77 118.4 . . ?
C73 C77 H77 118.4 . . ?
C57 C78 H78A 109.5 . . ?
C57 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C57 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N4 106.4(4) . . ?
C80 C79 C57 131.4(4) . . ?
N4 C79 C57 122.1(4) . . ?
C79 C80 C81 108.2(4) . . ?
C79 C80 H80 125.9 . . ?
C81 C80 H80 125.9 . . ?
C82 C81 C80 107.9(4) . . ?
C82 C81 H81 126.1 . . ?
C80 C81 H81 126.1 . . ?
C81 C82 N4 107.3(4) . . ?
C81 C82 C83 130.7(4) . . ?
N4 C82 C83 122.0(4) . . ?
C82 C83 C84C 111.4(4) . . ?
C82 C83 C84 111.4(4) . . ?
C82 C83 C1 110.1(4) . . ?
C84C C83 C1 111.2(4) . . ?
C84 C83 C1 111.2(4) . . ?
C82 C83 C104 108.4(4) . . ?
C84C C83 C104 107.0(4) . . ?
C84 C83 C104 107.0(4) . . ?
C1 C83 C104 108.5(4) . . ?
C95 O4 C98 120.7(4) . . ?
C89 C84 C85 116.5(4) . . ?
C89 C84 C83 122.5(4) . . ?
C85 C84 C83 120.7(4) . . ?
C86 C85 C84 121.7(5) . . ?
C86 C85 H85 119.1 . . ?
C84 C85 H85 119.1 . . ?
C87 C86 C85 121.0(5) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C88 118.4(5) . . ?
C86 C87 C90 121.1(6) . . ?
C88 C87 C90 120.4(6) . . ?
C89 C88 C87 120.1(5) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C89 C84 122.3(5) . . ?
C88 C89 H89 118.8 . . ?
C84 C89 H89 118.8 . . ?
C91 C90 C87 176.4(8) . . ?
C90 C91 C92 177.5(8) . . ?
C97 C92 C93 119.8(4) . . ?
C97 C92 C91 119.9(5) . . ?
C93 C92 C91 120.3(5) . . ?
C94 C93 C92 120.1(4) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
C93 C94 C95 119.6(4) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 H94 120.2 . . ?
O4 C95 C96 124.2(4) . . ?
O4 C95 C94 114.9(4) . . ?
C96 C95 C94 120.9(4) . . ?
C95 C96 C97 119.1(4) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C92 C97 C96 120.3(4) . . ?
C92 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
O4 C98 C99 105.0(4) . . ?
O4 C98 H98A 110.7 . . ?
C99 C98 H98A 110.7 . . ?
O4 C98 H98B 110.7 . . ?
C99 C98 H98B 110.7 . . ?
H98A C98 H98B 108.8 . . ?
C95C O4C C98C 121.0(11) . . ?
C89C C84C C85C 115.5(7) . . ?
C89C C84C C83 117.5(10) . . ?
C85C C84C C83 127.0(10) . . ?
C86C C85C C84C 122.2(9) . . ?
C86C C85C H85C 118.9 . . ?
C84C C85C H85C 118.9 . . ?
C87C C86C C85C 121.3(9) . . ?
C87C C86C H86C 119.4 . . ?
C85C C86C H86C 119.4 . . ?
C86C C87C C88C 117.6(7) . . ?
C86C C87C C90C 121.5(10) . . ?
C88C C87C C90C 120.9(9) . . ?
C89C C88C C87C 120.4(9) . . ?
C89C C88C H88C 119.8 . . ?
C87C C88C H88C 119.8 . . ?
C88C C89C C84C 122.9(8) . . ?
C88C C89C H89C 118.6 . . ?
C84C C89C H89C 118.6 . . ?
C91C C90C C87C 174(7) . . ?
C90C C91C C92C 170(4) . . ?
C93C C92C C97C 120.0 . . ?
C93C C92C C91C 120.3(7) . . ?
C97C C92C C91C 119.6(8) . . ?
C92C C93C C94C 120.0 . . ?
C92C C93C H93C 120.0 . . ?
C94C C93C H93C 120.0 . . ?
C95C C94C C93C 120.0 . . ?
C95C C94C H94C 120.0 . . ?
C93C C94C H94C 120.0 . . ?
O4C C95C C96C 124.1(7) . . ?
O4C C95C C94C 115.6(7) . . ?
C96C C95C C94C 120.0 . . ?
C95C C96C C97C 120.0 . . ?
C95C C96C H96C 120.0 . . ?
C97C C96C H96C 120.0 . . ?
C96C C97C C92C 120.0 . . ?
C96C C97C H97C 120.0 . . ?
C92C C97C H97C 120.0 . . ?
O4C C98C C99 106.4(15) . . ?
O4C C98C H98C 110.4 . . ?
C99 C98C H98C 110.4 . . ?
O4C C98C H98D 110.4 . . ?
C99 C98C H98D 110.4 . . ?
H98C C98C H98D 108.6 . . ?
C103 C99 C100 118.8(4) . . ?
C103 C99 C98 117.4(5) . . ?
C100 C99 C98 123.8(5) . . ?
C103 C99 C98C 123.5(19) . . ?
C100 C99 C98C 114.8(12) . . ?
C101 C100 C99 117.5(5) . . ?
C101 C100 H100 121.2 . . ?
C99 C100 H100 121.2 . . ?
C102 C101 C100 120.4(5) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
N8 C102 C101 122.9(5) . . ?
N8 C102 H102 118.6 . . ?
C101 C102 H102 118.6 . . ?
N8 C103 C99 124.0(4) . . ?
N8 C103 H103 118.0 . . ?
C99 C103 H103 118.0 . . ?
C83 C104 H10A 109.5 . . ?
C83 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C83 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
N1B C1B C2B 121.5(7) . . ?
N1B C1B H1B 119.2 . . ?
C2B C1B H1B 119.2 . . ?
O1B N1B C1B 120.4(8) . . ?
O1B N1B C5B 119.2(6) . . ?
C1B N1B C5B 119.7(6) . . ?
C1B C2B C3B 120.3(7) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
O2B N2B C8B 120.7(8) . . ?
O2B N2B C9B 120.5(7) . . ?
C8B N2B C9B 118.7(6) . . ?
C4B C3B C2B 116.1(6) . . ?
C4B C3B C6B 122.8(6) . . ?
C2B C3B C6B 121.0(6) . . ?
C5B C4B C3B 122.7(6) . . ?
C5B C4B H4B 118.7 . . ?
C3B C4B H4B 118.7 . . ?
C4B C5B N1B 119.1(7) . . ?
C4B C5B H5B 120.5 . . ?
N1B C5B H5B 120.5 . . ?
C10B C6B C7B 115.7(6) . . ?
C10B C6B C3B 121.3(7) . . ?
C7B C6B C3B 122.6(6) . . ?
C8B C7B C6B 121.5(7) . . ?
C8B C7B H7B 119.3 . . ?
C6B C7B H7B 119.3 . . ?
N2B C8B C7B 121.3(8) . . ?
N2B C8B H8B 119.4 . . ?
C7B C8B H8B 119.4 . . ?
N2B C9B C10B 121.7(7) . . ?
N2B C9B H9B 119.2 . . ?
C10B C9B H9B 119.2 . . ?
C9B C10B C6B 120.7(7) . . ?
C9B C10B H10D 119.7 . . ?
C6B C10B H10D 119.7 . . ?
N1B' C1B' C2B' 121.8(7) . . ?
N1B' C1B' H1B' 119.1 . . ?
C2B' C1B' H1B' 119.1 . . ?
O1B' N1B' C1B' 120.7(8) . . ?
O1B' N1B' C5B' 120.0(6) . . ?
C1B' N1B' C5B' 119.0(6) . . ?
C1B' C2B' C3B' 121.1(7) . . ?
C1B' C2B' H2B' 119.5 . . ?
C3B' C2B' H2B' 119.5 . . ?
O2B' N2B' C8B' 121.1(8) . . ?
O2B' N2B' C9B' 120.8(7) . . ?
C8B' N2B' C9B' 117.9(7) . . ?
C4B' C3B' C2B' 115.3(6) . . ?
C4B' C3B' C6B' 123.4(7) . . ?
C2B' C3B' C6B' 121.3(7) . . ?
C5B' C4B' C3B' 123.0(7) . . ?
C5B' C4B' H4B' 118.5 . . ?
C3B' C4B' H4B' 118.5 . . ?
C4B' C5B' N1B' 119.7(7) . . ?
C4B' C5B' H5B' 120.2 . . ?
N1B' C5B' H5B' 120.2 . . ?
C10' C6B' C7B' 114.4(7) . . ?
C10' C6B' C3B' 122.0(7) . . ?
C7B' C6B' C3B' 123.4(7) . . ?
C8B' C7B' C6B' 122.3(8) . . ?
C8B' C7B' H7B' 118.8 . . ?
C6B' C7B' H7B' 118.8 . . ?
N2B' C8B' C7B' 121.5(8) . . ?
N2B' C8B' H8B' 119.3 . . ?
C7B' C8B' H8B' 119.3 . . ?
N2B' C9B' C10' 122.1(7) . . ?
N2B' C9B' H9B' 118.9 . . ?
C10' C9B' H9B' 118.9 . . ?
C9B' C10' C6B' 121.1(8) . . ?
C9B' C10' H10E 119.5 . . ?
C6B' C10' H10E 119.5 . . ?
N1T C1T C2T 179.4(6) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
F1A B1A F3A 111.0(4) . . ?
F1A B1A F4A 110.5(4) . . ?
F3A B1A F4A 109.3(4) . . ?
F1A B1A F2A 108.0(4) . . ?
F3A B1A F2A 109.3(4) . . ?
F4A B1A F2A 108.8(4) . . ?
F1A' B1A' F3A' 112.3(7) . . ?
F1A' B1A' F4A' 109.8(7) . . ?
F3A' B1A' F4A' 109.0(7) . . ?
F1A' B1A' F2A' 107.6(6) . . ?
F3A' B1A' F2A' 109.6(7) . . ?
F4A' B1A' F2A' 108.4(6) . . ?
F1AC B1AC F3AC 111.9 . . ?
F1AC B1AC F4AC 110.1 . . ?
F3AC B1AC F4AC 109.0 . . ?
F1AC B1AC F2AC 107.5 . . ?
F3AC B1AC F2AC 109.6 . . ?
F4AC B1AC F2AC 108.7 . . ?
F8A B2A F7A 115.4(10) . . ?
F8A B2A F6A 112.6(9) . . ?
F7A B2A F6A 106.3(8) . . ?
F8A B2A F5A 107.5(9) . . ?
F7A B2A F5A 109.2(8) . . ?
F6A B2A F5A 105.3(9) . . ?
F8A' B2A' F7A' 115.0(12) . . ?
F8A' B2A' F6A' 112.3(11) . . ?
F7A' B2A' F6A' 106.4(10) . . ?
F8A' B2A' F5A' 107.5(11) . . ?
F7A' B2A' F5A' 110.1(10) . . ?
F6A' B2A' F5A' 105.2(11) . . ?
Cl1S C1S Cl3S 112.2(5) . . ?
Cl1S C1S Cl2S 111.4(5) . . ?
Cl3S C1S Cl2S 106.8(5) . . ?
Cl1S C1S H1S 108.8 . . ?
Cl3S C1S H1S 108.8 . . ?
Cl2S C1S H1S 108.8 . . ?
Cl1' C1S' Cl3' 110.7(7) . . ?
Cl1' C1S' Cl2' 109.8(6) . . ?
Cl3' C1S' Cl2' 107.2(7) . . ?
Cl1' C1S' H1S' 109.7 . . ?
Cl3' C1S' H1S' 109.7 . . ?
Cl2' C1S' H1S' 109.7 . . ?
N1U C1U C2U 171(3) . . ?
C1U C2U H2U1 109.5 . . ?
C1U C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C1U C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
H1W O1W H2W 116(3) . . ?
N1V C1V C2V 162.5(15) . . ?
C1V C2V H2V1 109.5 . . ?
C1V C2V H2V2 109.5 . . ?
H2V1 C2V H2V2 109.5 . . ?
C1V C2V H2V3 109.5 . . ?
H2V1 C2V H2V3 109.5 . . ?
H2V2 C2V H2V3 109.5 . . ?
N1V' C1V' C2V' 167(2) . . ?
C1V' C2V' H2V4 109.5 . . ?
C1V' C2V' H2V5 109.5 . . ?
H2V4 C2V' H2V5 109.5 . . ?
C1V' C2V' H2V6 109.5 . . ?
H2V4 C2V' H2V6 109.5 . . ?
H2V5 C2V' H2V6 109.5 . . ?
N1C C1C C2C 121.5(9) . . ?
N1C C1C H1C 119.3 . . ?
C2C C1C H1C 119.3 . . ?
O1C N1C C1C 120.9(10) . . ?
O1C N1C C5C 119.6(9) . . ?
C1C N1C C5C 119.3(7) . . ?
C1C C2C C3C 120.2(9) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C H2C 119.9 . . ?
O2C N2C C8C 121.0(10) . . ?
O2C N2C C9C 120.2(10) . . ?
C8C N2C C9C 118.4(8) . . ?
C4C C3C C2C 115.0(9) . . ?
C4C C3C C6C 122.6(9) . . ?
C2C C3C C6C 121.0(10) . . ?
C5C C4C C3C 122.3(9) . . ?
C5C C4C H4C 118.9 . . ?
C3C C4C H4C 118.9 . . ?
C4C C5C N1C 119.2(9) . . ?
C4C C5C H5C 120.4 . . ?
N1C C5C H5C 120.4 . . ?
C10C C6C C7C 115.0(9) . . ?
C10C C6C C3C 121.2(8) . . ?
C7C C6C C3C 123.3(9) . . ?
C8C C7C C6C 121.4(10) . . ?
C8C C7C H7C 119.3 . . ?
C6C C7C H7C 119.3 . . ?
N2C C8C C7C 121.2(10) . . ?
N2C C8C H8C 119.4 . . ?
C7C C8C H8C 119.4 . . ?
N2C C9C C10C 121.8(9) . . ?
N2C C9C H9C 119.1 . . ?
C10C C9C H9C 119.1 . . ?
C9C C10C C6C 120.7(9) . . ?
C9C C10C H10F 119.6 . . ?
C6C C10C H10F 119.6 . . ?

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
C2 C1 N1 C4 -2.2(5) . . . . ?
C83 C1 N1 C4 176.4(4) . . . . ?
N1 C1 C2 C3 1.7(6) . . . . ?
C83 C1 C2 C3 -176.7(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 N1 -0.7(5) . . . . ?
C2 C3 C4 C5 176.3(5) . . . . ?
C1 N1 C4 C3 1.8(5) . . . . ?
C1 N1 C4 C5 -175.6(4) . . . . ?
C3 C4 C5 C27 104.9(6) . . . . ?
N1 C4 C5 C27 -78.4(5) . . . . ?
C3 C4 C5 C6 -131.0(5) . . . . ?
N1 C4 C5 C6 45.6(6) . . . . ?
C3 C4 C5 C26 -15.0(7) . . . . ?
N1 C4 C5 C26 161.7(4) . . . . ?
C27 C5 C6 C7 160.2(4) . . . . ?
C4 C5 C6 C7 36.5(6) . . . . ?
C26 C5 C6 C7 -80.2(6) . . . . ?
C27 C5 C6 C11 -23.1(6) . . . . ?
C4 C5 C6 C11 -146.7(5) . . . . ?
C26 C5 C6 C11 96.6(5) . . . . ?
C11 C6 C7 C8 4.2(8) . . . . ?
C5 C6 C7 C8 -179.0(5) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C7 C8 C9 C10 -1.7(8) . . . . ?
C7 C8 C9 C12 177.9(5) . . . . ?
C8 C9 C10 C11 2.0(8) . . . . ?
C12 C9 C10 C11 -177.7(5) . . . . ?
C7 C6 C11 C10 -3.9(7) . . . . ?
C5 C6 C11 C10 179.3(4) . . . . ?
C9 C10 C11 C6 0.9(8) . . . . ?
C19 C14 C15 C16 1.6(8) . . . . ?
C13 C14 C15 C16 -178.1(5) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C20 O1 C17 C18 19.1(7) . . . . ?
C20 O1 C17 C16 -162.7(4) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C15 C16 C17 O1 -179.9(4) . . . . ?
O1 C17 C18 C19 -179.4(5) . . . . ?
C16 C17 C18 C19 2.4(8) . . . . ?
C17 C18 C19 C14 -1.2(8) . . . . ?
C15 C14 C19 C18 -0.7(8) . . . . ?
C13 C14 C19 C18 178.9(5) . . . . ?
C17 O1 C20 C21 159.4(4) . . . . ?
O1 C20 C21 C22 116.0(5) . . . . ?
O1 C20 C21 C25 -64.8(6) . . . . ?
C25 C21 C22 C23 0.1(8) . . . . ?
C20 C21 C22 C23 179.2(5) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C25 N5 C24 C23 0.5(8) . . . . ?
Pd1 N5 C24 C23 179.0(5) . . . . ?
C22 C23 C24 N5 1.4(9) . . . . ?
C24 N5 C25 C21 -2.1(7) . . . . ?
Pd1 N5 C25 C21 179.4(4) . . . . ?
C22 C21 C25 N5 1.9(8) . . . . ?
C20 C21 C25 N5 -177.3(4) . . . . ?
C30 N2 C27 C28 -1.1(5) . . . . ?
C30 N2 C27 C5 177.8(4) . . . . ?
C4 C5 C27 C28 -108.9(6) . . . . ?
C6 C5 C27 C28 128.5(5) . . . . ?
C26 C5 C27 C28 10.2(7) . . . . ?
C4 C5 C27 N2 72.5(5) . . . . ?
C6 C5 C27 N2 -50.0(6) . . . . ?
C26 C5 C27 N2 -168.4(4) . . . . ?
N2 C27 C28 C29 0.9(5) . . . . ?
C5 C27 C28 C29 -177.8(5) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 N2 -0.3(5) . . . . ?
C28 C29 C30 C31 -179.8(5) . . . . ?
C27 N2 C30 C29 0.9(5) . . . . ?
C27 N2 C30 C31 -179.6(4) . . . . ?
C29 C30 C31 C53 114.0(6) . . . . ?
N2 C30 C31 C53 -65.4(5) . . . . ?
C29 C30 C31 C32 -122.1(5) . . . . ?
N2 C30 C31 C32 58.5(6) . . . . ?
C29 C30 C31 C52 -4.8(7) . . . . ?
N2 C30 C31 C52 175.7(4) . . . . ?
C30 C31 C32 C33 33.5(6) . . . . ?
C53 C31 C32 C33 155.9(5) . . . . ?
C52 C31 C32 C33 -85.2(6) . . . . ?
C30 C31 C32 C37 -153.5(5) . . . . ?
C53 C31 C32 C37 -31.1(6) . . . . ?
C52 C31 C32 C37 87.7(6) . . . . ?
C37 C32 C33 C34 4.3(8) . . . . ?
C31 C32 C33 C34 177.5(5) . . . . ?
C32 C33 C34 C35 -1.4(8) . . . . ?
C33 C34 C35 C36 -1.7(8) . . . . ?
C33 C34 C35 C38 172.8(5) . . . . ?
C34 C35 C36 C37 1.8(8) . . . . ?
C38 C35 C36 C37 -173.1(5) . . . . ?
C35 C36 C37 C32 1.2(8) . . . . ?
C33 C32 C37 C36 -4.2(8) . . . . ?
C31 C32 C37 C36 -177.4(5) . . . . ?
C45 C40 C41 C42 0.8(7) . . . . ?
C39 C40 C41 C42 -174.4(5) . . . . ?
C40 C41 C42 C43 2.7(7) . . . . ?
C46 O2 C43 C42 -8.2(6) . . . . ?
C46 O2 C43 C44 170.6(4) . . . . ?
C41 C42 C43 O2 173.9(4) . . . . ?
C41 C42 C43 C44 -4.9(7) . . . . ?
O2 C43 C44 C45 -175.3(4) . . . . ?
C42 C43 C44 C45 3.5(7) . . . . ?
C43 C44 C45 C40 0.1(7) . . . . ?
C41 C40 C45 C44 -2.2(7) . . . . ?
C39 C40 C45 C44 172.8(5) . . . . ?
C43 O2 C46 C47 -169.7(4) . . . . ?
O2 C46 C47 C48 -59.9(6) . . . . ?
O2 C46 C47 C51 121.2(5) . . . . ?
C51 C47 C48 C49 1.0(8) . . . . ?
C46 C47 C48 C49 -177.8(5) . . . . ?
C47 C48 C49 C50 0.7(8) . . . . ?
C48 C49 C50 N6 0.0(9) . . . . ?
C51 N6 C50 C49 -2.4(7) . . . . ?
Pd1 N6 C50 C49 -173.1(4) . . . . ?
C50 N6 C51 C47 4.4(7) . . . . ?
Pd1 N6 C51 C47 175.4(4) . . . . ?
C48 C47 C51 N6 -3.8(8) . . . . ?
C46 C47 C51 N6 175.1(4) . . . . ?
C56 N3 C53 C54 -1.5(5) . . . . ?
C56 N3 C53 C31 175.5(4) . . . . ?
C30 C31 C53 C54 -106.5(6) . . . . ?
C32 C31 C53 C54 129.4(5) . . . . ?
C52 C31 C53 C54 12.3(7) . . . . ?
C30 C31 C53 N3 77.3(5) . . . . ?
C32 C31 C53 N3 -46.8(6) . . . . ?
C52 C31 C53 N3 -163.9(4) . . . . ?
N3 C53 C54 C55 1.1(6) . . . . ?
C31 C53 C54 C55 -175.6(5) . . . . ?
C53 C54 C55 C56 -0.3(6) . . . . ?
C53 N3 C56 C55 1.3(5) . . . . ?
C53 N3 C56 C57 -177.1(4) . . . . ?
C54 C55 C56 N3 -0.6(6) . . . . ?
C54 C55 C56 C57 177.6(5) . . . . ?
N3 C56 C57 C79 -82.3(5) . . . . ?
C55 C56 C57 C79 99.7(6) . . . . ?
N3 C56 C57 C58 40.0(6) . . . . ?
C55 C56 C57 C58 -138.0(5) . . . . ?
N3 C56 C57 C78 158.3(4) . . . . ?
C55 C56 C57 C78 -19.7(7) . . . . ?
C56 C57 C58 C59 36.9(6) . . . . ?
C79 C57 C58 C59 158.5(4) . . . . ?
C78 C57 C58 C59 -82.6(6) . . . . ?
C56 C57 C58 C63 -146.9(4) . . . . ?
C79 C57 C58 C63 -25.2(6) . . . . ?
C78 C57 C58 C63 93.7(5) . . . . ?
C63 C58 C59 C60 3.4(7) . . . . ?
C57 C58 C59 C60 179.8(4) . . . . ?
C58 C59 C60 C61 -0.4(8) . . . . ?
C59 C60 C61 C62 -2.5(7) . . . . ?
C59 C60 C61 C64 179.1(5) . . . . ?
C60 C61 C62 C63 2.3(7) . . . . ?
C64 C61 C62 C63 -179.3(4) . . . . ?
C61 C62 C63 C58 0.7(7) . . . . ?
C59 C58 C63 C62 -3.5(7) . . . . ?
C57 C58 C63 C62 -179.9(4) . . . . ?
C71 C66 C67 C68 -1.9(8) . . . . ?
C65 C66 C67 C68 178.4(5) . . . . ?
C66 C67 C68 C69 0.0(8) . . . . ?
C72 O3 C69 C70 9.9(7) . . . . ?
C72 O3 C69 C68 -170.6(5) . . . . ?
C67 C68 C69 C70 1.3(8) . . . . ?
C67 C68 C69 O3 -178.2(4) . . . . ?
O3 C69 C70 C71 178.8(5) . . . . ?
C68 C69 C70 C71 -0.7(8) . . . . ?
C67 C66 C71 C70 2.5(8) . . . . ?
C65 C66 C71 C70 -177.8(5) . . . . ?
C69 C70 C71 C66 -1.2(9) . . . . ?
C69 O3 C72 C73 145.8(4) . . . . ?
O3 C72 C73 C77 -39.2(7) . . . . ?
O3 C72 C73 C74 146.4(5) . . . . ?
C77 C73 C74 C75 -0.2(7) . . . . ?
C72 C73 C74 C75 174.3(5) . . . . ?
C73 C74 C75 C76 1.6(8) . . . . ?
C77 N7 C76 C75 -0.3(7) . . . . ?
Pd1 N7 C76 C75 173.7(4) . . . . ?
C74 C75 C76 N7 -1.4(8) . . . . ?
C76 N7 C77 C73 1.9(7) . . . . ?
Pd1 N7 C77 C73 -172.6(4) . . . . ?
C74 C73 C77 N7 -1.6(7) . . . . ?
C72 C73 C77 N7 -176.4(5) . . . . ?
C82 N4 C79 C80 -0.8(5) . . . . ?
C82 N4 C79 C57 177.8(4) . . . . ?
C56 C57 C79 C80 -109.4(6) . . . . ?
C58 C57 C79 C80 127.9(5) . . . . ?
C78 C57 C79 C80 10.0(7) . . . . ?
C56 C57 C79 N4 72.4(5) . . . . ?
C58 C57 C79 N4 -50.4(6) . . . . ?
C78 C57 C79 N4 -168.2(4) . . . . ?
N4 C79 C80 C81 0.0(5) . . . . ?
C57 C79 C80 C81 -178.4(5) . . . . ?
C79 C80 C81 C82 0.7(6) . . . . ?
C80 C81 C82 N4 -1.2(5) . . . . ?
C80 C81 C82 C83 178.1(5) . . . . ?
C79 N4 C82 C81 1.2(5) . . . . ?
C79 N4 C82 C83 -178.2(4) . . . . ?
C81 C82 C83 C84C -122.7(5) . . . . ?
N4 C82 C83 C84C 56.5(6) . . . . ?
C81 C82 C83 C84 -122.7(5) . . . . ?
N4 C82 C83 C84 56.5(6) . . . . ?
C81 C82 C83 C1 113.4(6) . . . . ?
N4 C82 C83 C1 -67.4(5) . . . . ?
C81 C82 C83 C104 -5.2(7) . . . . ?
N4 C82 C83 C104 174.0(4) . . . . ?
C2 C1 C83 C82 -109.1(6) . . . . ?
N1 C1 C83 C82 72.7(5) . . . . ?
C2 C1 C83 C84C 126.8(5) . . . . ?
N1 C1 C83 C84C -51.3(6) . . . . ?
C2 C1 C83 C84 126.8(5) . . . . ?
N1 C1 C83 C84 -51.3(6) . . . . ?
C2 C1 C83 C104 9.4(7) . . . . ?
N1 C1 C83 C104 -168.7(4) . . . . ?
C82 C83 C84 C89 -156.4(5) . . . . ?
C1 C83 C84 C89 -33.1(6) . . . . ?
C104 C83 C84 C89 85.3(6) . . . . ?
C82 C83 C84 C85 30.0(7) . . . . ?
C1 C83 C84 C85 153.3(5) . . . . ?
C104 C83 C84 C85 -88.4(6) . . . . ?
C89 C84 C85 C86 2.9(9) . . . . ?
C83 C84 C85 C86 176.9(6) . . . . ?
C84 C85 C86 C87 -1.5(11) . . . . ?
C85 C86 C87 C88 0.0(11) . . . . ?
C85 C86 C87 C90 176.3(7) . . . . ?
C86 C87 C88 C89 0.0(10) . . . . ?
C90 C87 C88 C89 -176.3(6) . . . . ?
C87 C88 C89 C84 1.6(9) . . . . ?
C85 C84 C89 C88 -3.0(8) . . . . ?
C83 C84 C89 C88 -176.9(5) . . . . ?
C97 C92 C93 C94 0.5(10) . . . . ?
C91 C92 C93 C94 -178.7(6) . . . . ?
C92 C93 C94 C95 -2.2(10) . . . . ?
C98 O4 C95 C96 13.8(9) . . . . ?
C98 O4 C95 C94 -167.4(6) . . . . ?
C93 C94 C95 O4 -176.2(6) . . . . ?
C93 C94 C95 C96 2.6(10) . . . . ?
O4 C95 C96 C97 177.5(5) . . . . ?
C94 C95 C96 C97 -1.2(9) . . . . ?
C93 C92 C97 C96 0.8(9) . . . . ?
C91 C92 C97 C96 -179.9(5) . . . . ?
C95 C96 C97 C92 -0.5(9) . . . . ?
C95 O4 C98 C99 156.4(5) . . . . ?
C82 C83 C84C C89C -138(4) . . . . ?
C1 C83 C84C C89C -15(4) . . . . ?
C104 C83 C84C C89C 103(4) . . . . ?
C82 C83 C84C C85C 42(6) . . . . ?
C1 C83 C84C C85C 165(6) . . . . ?
C104 C83 C84C C85C -76(6) . . . . ?
C89C C84C C85C C86C -4(12) . . . . ?
C83 C84C C85C C86C 175(7) . . . . ?
C84C C85C C86C C87C 6(15) . . . . ?
C85C C86C C87C C88C -3(14) . . . . ?
C85C C86C C87C C90C 180(9) . . . . ?
C86C C87C C88C C89C -1(13) . . . . ?
C90C C87C C88C C89C 176(8) . . . . ?
C87C C88C C89C C84C 3(12) . . . . ?
C85C C84C C89C C88C -1(10) . . . . ?
C83 C84C C89C C88C 180(6) . . . . ?
C97C C92C C93C C94C 0.0 . . . . ?
C91C C92C C93C C94C 177(5) . . . . ?
C92C C93C C94C C95C 0.0 . . . . ?
C98C O4C C95C C96C 118(5) . . . . ?
C98C O4C C95C C94C -69(3) . . . . ?
C93C C94C C95C O4C -173(3) . . . . ?
C93C C94C C95C C96C 0.0 . . . . ?
O4C C95C C96C C97C 173(4) . . . . ?
C94C C95C C96C C97C 0.0 . . . . ?
C95C C96C C97C C92C 0.0 . . . . ?
C93C C92C C97C C96C 0.0 . . . . ?
C91C C92C C97C C96C -177(5) . . . . ?
C95C O4C C98C C99 -149(4) . . . . ?
O4 C98 C99 C103 -68.9(6) . . . . ?
O4 C98 C99 C100 109.4(6) . . . . ?
O4C C98C C99 C103 41(6) . . . . ?
O4C C98C C99 C100 -159(3) . . . . ?
C103 C99 C100 C101 0.2(7) . . . . ?
C98 C99 C100 C101 -178.1(5) . . . . ?
C98C C99 C100 C101 -161(4) . . . . ?
C99 C100 C101 C102 0.2(7) . . . . ?
C103 N8 C102 C101 0.8(7) . . . . ?
Pd1 N8 C102 C101 -172.4(4) . . . . ?
C100 C101 C102 N8 -0.7(8) . . . . ?
C102 N8 C103 C99 -0.4(7) . . . . ?
Pd1 N8 C103 C99 173.7(4) . . . . ?
C100 C99 C103 N8 -0.1(7) . . . . ?
C98 C99 C103 N8 178.3(5) . . . . ?
C98C C99 C103 N8 160(4) . . . . ?
C2B C1B N1B O1B -175.4(19) . . . . ?
C2B C1B N1B C5B -5(4) . . . . ?
N1B C1B C2B C3B -1(3) . . . . ?
C1B C2B C3B C4B 6(3) . . . . ?
C1B C2B C3B C6B -175.4(15) . . . . ?
C2B C3B C4B C5B -6(3) . . . . ?
C6B C3B C4B C5B 176.2(16) . . . . ?
C3B C4B C5B N1B -1(3) . . . . ?
O1B N1B C5B C4B 176(2) . . . . ?
C1B N1B C5B C4B 6(4) . . . . ?
C4B C3B C6B C10B -31(3) . . . . ?
C2B C3B C6B C10B 151(3) . . . . ?
C4B C3B C6B C7B 157(3) . . . . ?
C2B C3B C6B C7B -21(2) . . . . ?
C10B C6B C7B C8B 8(3) . . . . ?
C3B C6B C7B C8B -178.9(14) . . . . ?
O2B N2B C8B C7B -179.1(17) . . . . ?
C9B N2B C8B C7B -2(2) . . . . ?
C6B C7B C8B N2B -4(2) . . . . ?
O2B N2B C9B C10B -179(2) . . . . ?
C8B N2B C9B C10B 4(3) . . . . ?
N2B C9B C10B C6B 0(3) . . . . ?
C7B C6B C10B C9B -6(3) . . . . ?
C3B C6B C10B C9B -178.8(17) . . . . ?
C2B' C1B' N1B' O1B' 176(2) . . . . ?
C2B' C1B' N1B' C5B' 2(5) . . . . ?
N1B' C1B' C2B' C3B' 1(4) . . . . ?
C1B' C2B' C3B' C4B' -4(4) . . . . ?
C1B' C2B' C3B' C6B' 177.1(17) . . . . ?
C2B' C3B' C4B' C5B' 3(4) . . . . ?
C6B' C3B' C4B' C5B' -177.8(16) . . . . ?
C3B' C4B' C5B' N1B' 0(3) . . . . ?
O1B' N1B' C5B' C4B' -177(3) . . . . ?
C1B' N1B' C5B' C4B' -3(5) . . . . ?
C4B' C3B' C6B' C10' -44(3) . . . . ?
C2B' C3B' C6B' C10' 135(3) . . . . ?
C4B' C3B' C6B' C7B' 130(3) . . . . ?
C2B' C3B' C6B' C7B' -50(3) . . . . ?
C10' C6B' C7B' C8B' -8(3) . . . . ?
C3B' C6B' C7B' C8B' 176.8(16) . . . . ?
O2B' N2B' C8B' C7B' 178(2) . . . . ?
C9B' N2B' C8B' C7B' 4(3) . . . . ?
C6B' C7B' C8B' N2B' 2(3) . . . . ?
O2B' N2B' C9B' C10' -178(3) . . . . ?
C8B' N2B' C9B' C10' -4(4) . . . . ?
N2B' C9B' C10' C6B' -3(4) . . . . ?
C7B' C6B' C10' C9B' 9(4) . . . . ?
C3B' C6B' C10' C9B' -177(2) . . . . ?
C2C C1C N1C O1C -169(8) . . . . ?
C2C C1C N1C C5C 7(11) . . . . ?
N1C C1C C2C C3C 4(13) . . . . ?
C1C C2C C3C C4C -16(8) . . . . ?
C1C C2C C3C C6C 178(7) . . . . ?
C2C C3C C4C C5C 17(7) . . . . ?
C6C C3C C4C C5C -176(6) . . . . ?
C3C C4C C5C N1C -6(12) . . . . ?
O1C N1C C5C C4C 170(7) . . . . ?
C1C N1C C5C C4C -6(10) . . . . ?
C4C C3C C6C C10C -28(7) . . . . ?
C2C C3C C6C C10C 137(6) . . . . ?
C4C C3C C6C C7C 143(5) . . . . ?
C2C C3C C6C C7C -52(6) . . . . ?
C10C C6C C7C C8C -15(7) . . . . ?
C3C C6C C7C C8C 174(4) . . . . ?
O2C N2C C8C C7C 171(5) . . . . ?
C9C N2C C8C C7C -1(8) . . . . ?
C6C C7C C8C N2C 11(8) . . . . ?
O2C N2C C9C C10C -177(7) . . . . ?
C8C N2C C9C C10C -5(11) . . . . ?
N2C C9C C10C C6C 1(13) . . . . ?
C7C C6C C10C C9C 9(10) . . . . ?
C3C C6C C10C C9C -180(7) . . . . ?

_refine_diff_density_max         1.609
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_LE-Ligand
_database_code_depnum_ccdc_archive 'CCDC 1876531'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-12-12 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            'C111.80 H91.80 Cl0.40 N11.80 O4'
_chemical_formula_weight         1678.74
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_space_group_IT_number           2
_symmetry_space_group_name_H-M   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                   11.0207(5)
_cell_length_b                   17.8935(8)
_cell_length_c                   22.7191(14)
_cell_angle_alpha                86.923(4)
_cell_angle_beta                 86.608(4)
_cell_angle_gamma                89.933(4)
_cell_volume                     4465.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3947
_cell_measurement_theta_min      1.8460
_cell_measurement_theta_max      24.4500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            69350
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         27.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             17262
_reflns_number_gt                12661
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    Sir2014
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17262
_refine_ls_number_parameters     1289
_refine_ls_number_restraints     1565
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.1621
_refine_ls_wR_factor_ref         0.4017
_refine_ls_wR_factor_gt          0.3935
_refine_ls_goodness_of_fit_ref   2.539
_refine_ls_restrained_S_all      2.470
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
O1 O 0.4969(4) 0.3950(3) 0.6164(3) 0.0282(12) Uani 1 1 d . U . . .
O2 O 0.4876(7) 0.1500(4) 0.6291(3) 0.0540(17) Uani 1 1 d . U . . .
O3 O 0.0137(5) 0.1312(4) 0.6833(3) 0.0377(14) Uani 1 1 d . U . . .
O4 O 0.0771(5) 0.3929(3) 0.6687(2) 0.0301(12) Uani 1 1 d . U . . .
N2 N 0.1069(5) 0.2459(4) 0.1155(3) 0.0224(13) Uani 1 1 d . U . . .
H2N H 0.058800 0.243419 0.147819 0.027 Uiso 1 1 calc R U . . .
N3 N -0.0890(6) 0.1096(4) 0.1442(3) 0.0332(15) Uani 1 1 d . U . . .
H3N H -0.083610 0.146935 0.167672 0.040 Uiso 1 1 calc R U . . .
N4 N -0.3103(6) 0.2281(4) 0.1695(3) 0.0242(13) Uani 1 1 d . U . . .
H4N H -0.245089 0.228274 0.189994 0.029 Uiso 1 1 calc R U . . .
N5 N 0.7933(7) 0.3326(4) 0.7523(3) 0.0395(17) Uani 1 1 d . U . . .
N6 N 0.6561(7) 0.1209(5) 0.8135(4) 0.0470(18) Uani 1 1 d . U . . .
N7 N 0.0252(11) 0.1726(6) 0.8905(5) 0.069(2) Uani 1 1 d . U . . .
N8 N 0.3240(7) 0.3865(4) 0.8202(4) 0.0414(17) Uani 1 1 d . U . . .
N1 N -0.1138(19) 0.3674(13) 0.1435(8) 0.025(2) Uani 0.5 1 d D U P A 1
H1N H -0.099916 0.331479 0.170222 0.030 Uiso 0.5 1 calc R U P A 1
C1 C -0.2282(17) 0.3957(14) 0.1331(9) 0.028(2) Uani 0.5 1 d D U P A 1
C2 C -0.2118(15) 0.4367(11) 0.0799(8) 0.029(2) Uani 0.5 1 d D U P A 1
H2 H -0.275531 0.456707 0.057504 0.034 Uiso 0.5 1 calc R U P A 1
C3 C -0.0856(16) 0.4448(10) 0.0635(8) 0.028(2) Uani 0.5 1 d D U P A 1
H3 H -0.050027 0.472753 0.030188 0.033 Uiso 0.5 1 calc R U P A 1
C4 C -0.0239(15) 0.4026(15) 0.1069(9) 0.027(2) Uani 0.5 1 d D U P A 1
N1' N -0.1081(19) 0.3776(13) 0.1441(8) 0.025(2) Uani 0.5 1 d D U P A 2
H1N' H -0.090845 0.362167 0.180025 0.030 Uiso 0.5 1 calc R U P A 2
C1' C -0.2253(17) 0.3867(14) 0.1260(9) 0.028(2) Uani 0.5 1 d D U P A 2
C2' C -0.2109(15) 0.4194(11) 0.0695(8) 0.029(2) Uani 0.5 1 d D U P A 2
H2' H -0.275765 0.433999 0.045667 0.035 Uiso 0.5 1 calc R U P A 2
C3' C -0.0854(16) 0.4279(10) 0.0520(7) 0.026(2) Uani 0.5 1 d D U P A 2
H3' H -0.051596 0.450721 0.016001 0.031 Uiso 0.5 1 calc R U P A 2
C4' C -0.0212(15) 0.3957(15) 0.0991(9) 0.026(2) Uani 0.5 1 d D U P A 2
C5 C 0.1095(7) 0.3866(5) 0.1071(4) 0.0293(15) Uani 1 1 d . U . . .
C6 C 0.1474(8) 0.3940(5) 0.1727(4) 0.0343(17) Uani 1 1 d . U . . .
C7 C 0.0885(8) 0.4452(5) 0.2087(4) 0.0339(17) Uani 1 1 d . U . . .
H7 H 0.026628 0.476587 0.193597 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1203(7) 0.4504(5) 0.2667(4) 0.0322(17) Uani 1 1 d . U . . .
H8 H 0.077258 0.484030 0.291213 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2120(7) 0.4083(5) 0.2893(4) 0.0311(16) Uani 1 1 d . U . . .
C10 C 0.2758(7) 0.3583(5) 0.2524(4) 0.0272(16) Uani 1 1 d . U . . .
H10 H 0.341104 0.328942 0.266320 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2388(7) 0.3536(5) 0.1938(4) 0.0307(17) Uani 1 1 d . U . . .
H11 H 0.280798 0.320286 0.168575 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2497(7) 0.4098(5) 0.3480(4) 0.0295(17) Uani 1 1 d . U . . .
C13 C 0.2912(7) 0.4050(4) 0.3975(4) 0.0287(16) Uani 1 1 d . U . . .
C14 C 0.3401(7) 0.4021(4) 0.4535(4) 0.0256(15) Uani 1 1 d . U . . .
C15 C 0.2725(8) 0.3978(5) 0.5071(4) 0.0327(17) Uani 1 1 d . U . . .
H15 H 0.186444 0.394590 0.507407 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3264(7) 0.3981(5) 0.5587(4) 0.0343(18) Uani 1 1 d . U . . .
H16 H 0.277657 0.396485 0.594614 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4566(7) 0.4008(4) 0.5603(4) 0.0264(15) Uani 1 1 d . U . . .
C18 C 0.5215(8) 0.4046(5) 0.5084(4) 0.0320(17) Uani 1 1 d . U . . .
H18 H 0.607611 0.406387 0.508481 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4694(7) 0.4061(4) 0.4565(4) 0.0275(16) Uani 1 1 d . U . . .
H19 H 0.519363 0.409831 0.420872 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6277(6) 0.3952(5) 0.6189(4) 0.0284(16) Uani 1 1 d . U . . .
H20A H 0.661843 0.442023 0.599503 0.034 Uiso 1 1 calc R U . . .
H20B H 0.662982 0.352475 0.597812 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6591(7) 0.3891(5) 0.6821(4) 0.0309(16) Uani 1 1 d . U . . .
C22 C 0.6060(8) 0.4307(5) 0.7261(4) 0.0369(18) Uani 1 1 d . U . . .
H22 H 0.541151 0.464049 0.717987 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6477(8) 0.4233(6) 0.7810(4) 0.040(2) Uani 1 1 d . U . . .
H23 H 0.612761 0.451657 0.811834 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7380(8) 0.3759(6) 0.7913(4) 0.043(2) Uani 1 1 d . U . . .
H24 H 0.765481 0.372633 0.830210 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7529(8) 0.3393(5) 0.6966(4) 0.0354(19) Uani 1 1 d . U . . .
H25 H 0.789042 0.309536 0.666878 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1818(8) 0.4470(6) 0.0704(4) 0.040(2) Uani 1 1 d . U . . .
H26A H 0.267043 0.444855 0.080403 0.060 Uiso 1 1 calc R U . . .
H26B H 0.148237 0.496261 0.078774 0.060 Uiso 1 1 calc R U . . .
H26C H 0.176591 0.438584 0.028311 0.060 Uiso 1 1 calc R U . . .
C27 C 0.1422(8) 0.3118(5) 0.0868(4) 0.0303(16) Uani 1 1 d . U . . .
C28 C 0.2181(9) 0.2900(6) 0.0388(4) 0.0402(19) Uani 1 1 d . U . . .
H28 H 0.259309 0.322879 0.010066 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2227(9) 0.2091(6) 0.0406(4) 0.043(2) Uani 1 1 d . U . . .
H29 H 0.265920 0.179339 0.013042 0.051 Uiso 1 1 calc DR U . . .
C30 C 0.1534(8) 0.1833(5) 0.0893(3) 0.0312(16) Uani 1 1 d . U . . .
C31 C 0.1322(8) 0.1038(5) 0.1176(4) 0.0315(16) Uani 1 1 d . U . . .
C32 C 0.1700(8) 0.1017(5) 0.1820(4) 0.0340(16) Uani 1 1 d . U . . .
C33 C 0.2626(7) 0.1505(5) 0.1983(4) 0.0317(17) Uani 1 1 d . U . . .
H33 H 0.303896 0.182873 0.169258 0.038 Uiso 1 1 calc R U . . .
C34 C 0.2919(7) 0.1508(5) 0.2557(4) 0.0345(18) Uani 1 1 d . U . . .
H34 H 0.348645 0.186735 0.266704 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2418(8) 0.1008(5) 0.2980(4) 0.0349(17) Uani 1 1 d . U . . .
C36 C 0.1518(8) 0.0514(5) 0.2815(4) 0.0383(19) Uani 1 1 d . U . . .
H36 H 0.111717 0.018168 0.310358 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1217(8) 0.0512(5) 0.2230(4) 0.0371(18) Uani 1 1 d . U . . .
H37 H 0.065998 0.014912 0.211609 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2749(8) 0.1036(5) 0.3586(4) 0.0383(19) Uani 1 1 d . U . . .
C39 C 0.3098(9) 0.1093(6) 0.4075(5) 0.045(2) Uani 1 1 d . U . . .
C40 C 0.3552(10) 0.1170(6) 0.4646(5) 0.050(2) Uani 1 1 d . U . . .
C41 C 0.3895(12) 0.1909(6) 0.4821(6) 0.066(3) Uani 1 1 d . U . . .
H41 H 0.384018 0.234109 0.456235 0.080 Uiso 1 1 calc R U . . .
C42 C 0.4303(12) 0.1950(6) 0.5377(5) 0.063(3) Uani 1 1 d . U . . .
H42 H 0.451289 0.242953 0.550098 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4425(10) 0.1356(5) 0.5761(5) 0.049(2) Uani 1 1 d . U . . .
C44 C 0.4109(9) 0.0656(5) 0.5594(4) 0.0411(19) Uani 1 1 d . U . . .
H44 H 0.420445 0.023412 0.585886 0.049 Uiso 1 1 calc R U . . .
C45 C 0.3653(9) 0.0557(5) 0.5046(4) 0.042(2) Uani 1 1 d . U . . .
H45 H 0.341065 0.007302 0.494431 0.050 Uiso 1 1 calc R U . . .
C46 C 0.4900(9) 0.0947(5) 0.6731(4) 0.0395(18) Uani 1 1 d . U . . .
H46A H 0.546791 0.054592 0.661115 0.047 Uiso 1 1 calc R U . . .
H46B H 0.407995 0.072554 0.681087 0.047 Uiso 1 1 calc R U . . .
C47 C 0.5312(8) 0.1293(6) 0.7273(4) 0.0398(18) Uani 1 1 d . U . . .
C48 C 0.4898(9) 0.1987(6) 0.7426(4) 0.045(2) Uani 1 1 d . U . . .
H48 H 0.433986 0.225353 0.719033 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5303(9) 0.2291(6) 0.7923(5) 0.048(2) Uani 1 1 d . U . . .
H49 H 0.503555 0.276907 0.803891 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6143(9) 0.1859(6) 0.8261(5) 0.049(2) Uani 1 1 d . U . . .
H50 H 0.641288 0.206880 0.860592 0.059 Uiso 1 1 calc R U . . .
C51 C 0.6150(9) 0.0933(6) 0.7628(4) 0.0427(19) Uani 1 1 d . U . . .
H51 H 0.645843 0.046357 0.751118 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2239(9) 0.0506(6) 0.0828(5) 0.048(2) Uani 1 1 d . U . . .
H52A H 0.212735 0.057109 0.040396 0.072 Uiso 1 1 calc R U . . .
H52B H 0.207717 -0.001622 0.096153 0.072 Uiso 1 1 calc R U . . .
H52C H 0.307606 0.063613 0.090559 0.072 Uiso 1 1 calc R U . . .
C53 C 0.0087(8) 0.0790(5) 0.1116(4) 0.0370(17) Uani 1 1 d . U . . .
C54 C -0.0416(8) 0.0239(5) 0.0813(4) 0.0383(19) Uani 1 1 d . U . . .
H54 H 0.002795 -0.007084 0.055121 0.046 Uiso 1 1 calc R U . . .
C55 C -0.1675(8) 0.0193(5) 0.0941(4) 0.0367(18) Uani 1 1 d . U . . .
H55 H -0.222023 -0.014192 0.078118 0.044 Uiso 1 1 calc R U . . .
C56 C -0.1970(7) 0.0721(4) 0.1341(4) 0.0289(16) Uani 1 1 d . U . . .
C57 C -0.3142(7) 0.0875(4) 0.1680(4) 0.0255(15) Uani 1 1 d . U . . .
C58 C -0.2955(7) 0.0826(5) 0.2360(4) 0.0275(15) Uani 1 1 d . U . . .
C59 C -0.2043(8) 0.0400(5) 0.2595(4) 0.0313(17) Uani 1 1 d . U . . .
H59 H -0.158901 0.007814 0.234552 0.038 Uiso 1 1 calc R U . . .
C60 C -0.1759(9) 0.0420(5) 0.3184(4) 0.0365(18) Uani 1 1 d . U . . .
H60 H -0.106634 0.016484 0.332208 0.044 Uiso 1 1 calc R U . . .
C61 C -0.2523(8) 0.0829(5) 0.3572(4) 0.0357(17) Uani 1 1 d . U . . .
C62 C -0.3554(8) 0.1181(5) 0.3347(4) 0.0369(18) Uani 1 1 d . U . . .
H62 H -0.412155 0.141556 0.360908 0.044 Uiso 1 1 calc R U . . .
C63 C -0.3755(8) 0.1193(5) 0.2753(4) 0.0343(18) Uani 1 1 d . U . . .
H63 H -0.443903 0.145143 0.260876 0.041 Uiso 1 1 calc R U . . .
C64 C -0.2167(8) 0.0908(5) 0.4153(4) 0.0389(19) Uani 1 1 d . U . . .
C65 C -0.1802(9) 0.0991(5) 0.4643(4) 0.0403(19) Uani 1 1 d . U . . .
C66 C -0.1312(9) 0.1080(5) 0.5202(4) 0.0417(18) Uani 1 1 d . U . . .
C67 C -0.0101(9) 0.0956(5) 0.5286(4) 0.0397(19) Uani 1 1 d . U . . .
H67 H 0.041196 0.079997 0.496536 0.048 Uiso 1 1 calc R U . . .
C68 C 0.0402(9) 0.1054(5) 0.5830(4) 0.0351(18) Uani 1 1 d . U . . .
H68 H 0.124692 0.098705 0.587675 0.042 Uiso 1 1 calc R U . . .
C69 C -0.0399(8) 0.1256(5) 0.6311(4) 0.0323(16) Uani 1 1 d . U . . .
C70 C -0.1633(8) 0.1361(4) 0.6240(4) 0.0340(18) Uani 1 1 d . U . . .
H70 H -0.216507 0.148079 0.656635 0.041 Uiso 1 1 calc R U . . .
C71 C -0.2074(9) 0.1290(5) 0.5692(4) 0.0395(19) Uani 1 1 d . U . . .
H71 H -0.291021 0.138408 0.563992 0.047 Uiso 1 1 calc R U . . .
C72 C -0.0607(9) 0.1484(6) 0.7348(4) 0.044(2) Uani 1 1 d . U . . .
H72A H -0.120075 0.107640 0.744986 0.052 Uiso 1 1 calc R U . . .
H72B H -0.106168 0.195326 0.726991 0.052 Uiso 1 1 calc R U . . .
C73 C 0.0201(9) 0.1573(5) 0.7852(4) 0.0421(19) Uani 1 1 d . U . . .
C74 C 0.1427(10) 0.1556(6) 0.7812(5) 0.054(2) Uani 1 1 d . U . . .
H74 H 0.181950 0.148553 0.743584 0.065 Uiso 1 1 calc R U . . .
C75 C 0.2163(12) 0.1635(7) 0.8290(6) 0.069(3) Uani 1 1 d . U . . .
H75 H 0.302573 0.161570 0.826211 0.083 Uiso 1 1 calc R U . . .
C76 C 0.1469(14) 0.1746(7) 0.8810(7) 0.078(3) Uani 1 1 d . U . . .
H76 H 0.191360 0.184857 0.914196 0.093 Uiso 1 1 calc R U . . .
C77 C -0.0312(11) 0.1661(6) 0.8393(5) 0.056(2) Uani 1 1 d . U . . .
H77 H -0.117431 0.168049 0.842306 0.067 Uiso 1 1 calc R U . . .
C78 C -0.4090(8) 0.0292(5) 0.1545(4) 0.037(2) Uani 1 1 d . U . . .
H78A H -0.481716 0.034285 0.180968 0.056 Uiso 1 1 calc R U . . .
H78B H -0.375134 -0.021127 0.160507 0.056 Uiso 1 1 calc R U . . .
H78C H -0.430814 0.037067 0.113438 0.056 Uiso 1 1 calc R U . . .
C79 C -0.3609(7) 0.1641(4) 0.1512(3) 0.0214(14) Uani 1 1 d . U . . .
C80 C -0.4586(8) 0.1884(5) 0.1206(4) 0.0307(17) Uani 1 1 d . U . . .
H80 H -0.512007 0.157348 0.101330 0.037 Uiso 1 1 calc R U . . .
C81 C -0.4664(7) 0.2664(5) 0.1223(4) 0.0295(17) Uani 1 1 d . U . . .
H81 H -0.527865 0.296237 0.105233 0.035 Uiso 1 1 calc R U . . .
C82 C -0.3732(7) 0.2936(4) 0.1522(3) 0.0232(14) Uani 1 1 d . U . . .
C83 C -0.3357(7) 0.3691(5) 0.1685(4) 0.0259(14) Uani 1 1 d . U . . .
C84 C -0.3132(7) 0.3752(5) 0.2338(4) 0.0259(15) Uani 1 1 d . U . . .
C85 C -0.3515(7) 0.3203(5) 0.2770(4) 0.0294(17) Uani 1 1 d . U . . .
H85 H -0.401581 0.280785 0.266109 0.035 Uiso 1 1 calc R U . . .
C86 C -0.3204(7) 0.3209(5) 0.3335(4) 0.0297(17) Uani 1 1 d . U . . .
H86 H -0.349305 0.282184 0.361024 0.036 Uiso 1 1 calc R U . . .
C87 C -0.2453(7) 0.3783(5) 0.3530(4) 0.0303(16) Uani 1 1 d . U . . .
C88 C -0.2124(7) 0.4365(5) 0.3101(4) 0.0288(17) Uani 1 1 d . U . . .
H88 H -0.168963 0.478644 0.321460 0.035 Uiso 1 1 calc R U . . .
C89 C -0.2419(7) 0.4332(5) 0.2529(4) 0.0290(17) Uani 1 1 d . U . . .
H89 H -0.213170 0.471428 0.224962 0.035 Uiso 1 1 calc R U . . .
C90 C -0.1993(8) 0.3771(4) 0.4090(4) 0.0284(16) Uani 1 1 d . U . . .
C91 C -0.1521(8) 0.3728(5) 0.4568(4) 0.0331(17) Uani 1 1 d . U . . .
C92 C -0.0949(7) 0.3735(5) 0.5113(4) 0.0283(16) Uani 1 1 d . U . . .
C93 C -0.0424(8) 0.3090(4) 0.5391(4) 0.0299(17) Uani 1 1 d . U . . .
H93 H -0.046645 0.262116 0.521582 0.036 Uiso 1 1 calc R U . . .
C94 C 0.0158(7) 0.3138(4) 0.5926(4) 0.0300(17) Uani 1 1 d . U . . .
H94 H 0.050983 0.270448 0.610511 0.036 Uiso 1 1 calc R U . . .
C95 C 0.0217(7) 0.3817(5) 0.6189(4) 0.0283(16) Uani 1 1 d . U . . .
C96 C -0.0297(7) 0.4463(5) 0.5909(3) 0.0266(16) Uani 1 1 d . U . . .
H96 H -0.023992 0.493220 0.608294 0.032 Uiso 1 1 calc R U . . .
C97 C -0.0871(7) 0.4423(5) 0.5394(4) 0.0271(16) Uani 1 1 d . U . . .
H97 H -0.122340 0.486073 0.522133 0.032 Uiso 1 1 calc R U . . .
C98 C 0.1234(9) 0.3296(5) 0.7015(4) 0.0376(18) Uani 1 1 d . U . . .
H98A H 0.193483 0.308373 0.678873 0.045 Uiso 1 1 calc R U . . .
H98B H 0.059677 0.290572 0.707683 0.045 Uiso 1 1 calc R U . . .
C99 C 0.1623(8) 0.3519(5) 0.7599(4) 0.0376(17) Uani 1 1 d . U . . .
C100 C 0.2399(9) 0.3912(6) 0.8647(5) 0.044(2) Uani 1 1 d . U . . .
H100 H 0.266907 0.402413 0.902197 0.052 Uiso 1 1 calc R U . . .
C101 C 0.0803(9) 0.3582(5) 0.8066(4) 0.0409(19) Uani 1 1 d . U . . .
H101 H -0.002755 0.346775 0.802271 0.049 Uiso 1 1 calc R U . . .
C102 C 0.1159(9) 0.3811(6) 0.8603(5) 0.048(2) Uani 1 1 d . U . . .
H102 H 0.058780 0.389324 0.892222 0.058 Uiso 1 1 calc R U . . .
C103 C 0.2837(9) 0.3645(5) 0.7676(4) 0.0412(19) Uani 1 1 d . U . . .
H103 H 0.341271 0.357668 0.735587 0.049 Uiso 1 1 calc R U . . .
C104 C -0.4409(8) 0.4227(5) 0.1522(4) 0.039(2) Uani 1 1 d . U . . .
H10A H -0.513729 0.409844 0.177525 0.059 Uiso 1 1 calc R U . . .
H10B H -0.458324 0.417771 0.110763 0.059 Uiso 1 1 calc R U . . .
H10C H -0.417059 0.474460 0.157960 0.059 Uiso 1 1 calc R U . . .
N1B N -0.0550(6) 0.2366(5) 0.2386(3) 0.0393(18) Uani 1 1 d D . . . .
C1B C -0.0281(8) 0.2371(5) 0.2868(3) 0.034(2) Uani 1 1 d D . . . .
C2B C 0.0130(9) 0.2374(6) 0.3481(3) 0.042(2) Uani 1 1 d D . . . .
H2B1 H 0.091973 0.262611 0.347697 0.064 Uiso 1 1 calc R U . . .
H2B2 H 0.020717 0.185728 0.364108 0.064 Uiso 1 1 calc R U . . .
H2B3 H -0.046636 0.263959 0.372959 0.064 Uiso 1 1 calc R U . . .
N1A N 0.8146(12) 0.3119(8) -0.0701(5) 0.097(4) Uani 1 1 d . U . . .
C1A C 0.8427(10) 0.2771(8) -0.0279(6) 0.064(3) Uani 1 1 d . U . . .
C2A C 0.8705(13) 0.2389(8) 0.0258(6) 0.080(4) Uani 1 1 d . U . . .
H2A1 H 0.811830 0.198265 0.035312 0.120 Uiso 1 1 calc R U . . .
H2A2 H 0.866276 0.273938 0.057591 0.120 Uiso 1 1 calc R U . . .
H2A3 H 0.952660 0.218024 0.021825 0.120 Uiso 1 1 calc R U . . .
N1C N 0.516(5) 0.728(2) 0.0319(19) 0.073(10) Uani 0.3 1 d D U P B 1
C1C C 0.486(6) 0.670(2) 0.0526(18) 0.070(9) Uani 0.3 1 d D U P B 1
C2C C 0.446(4) 0.5904(18) 0.066(2) 0.068(9) Uani 0.3 1 d D U P B 1
H2C1 H 0.464236 0.561533 0.030791 0.101 Uiso 0.3 1 calc R U P B 1
H2C2 H 0.358566 0.588907 0.075976 0.101 Uiso 0.3 1 calc R U P B 1
H2C3 H 0.489891 0.568856 0.098844 0.101 Uiso 0.3 1 calc R U P B 1
N1D N 0.499(3) 0.5562(10) 0.0175(11) 0.057(6) Uani 0.5 1 d D U P C 2
C1D C 0.492(2) 0.6131(10) 0.0395(10) 0.052(5) Uani 0.5 1 d D U P C 2
C2D C 0.497(3) 0.6940(10) 0.0530(12) 0.045(5) Uani 0.5 1 d D U P C 2
H2D1 H 0.577226 0.714536 0.040305 0.067 Uiso 0.5 1 calc R U P C 2
H2D2 H 0.482279 0.698796 0.095628 0.067 Uiso 0.5 1 calc R U P C 2
H2D3 H 0.434409 0.721638 0.032005 0.067 Uiso 0.5 1 calc R U P C 2
C1S C 0.462(6) 0.6462(15) 0.0845(18) 0.074(7) Uani 0.2 1 d D U P D 3
H1S1 H 0.493183 0.632528 0.123603 0.089 Uiso 0.2 1 calc R U P D 3
H1S2 H 0.372563 0.651113 0.089353 0.089 Uiso 0.2 1 calc R U P D 3
Cl1S Cl 0.528(2) 0.7328(10) 0.0557(8) 0.065(5) Uani 0.2 1 d D U P D 3
Cl2S Cl 0.501(3) 0.5752(10) 0.0343(12) 0.075(5) Uani 0.2 1 d D U P D 3
N1E N 0.6474(10) 0.1134(7) -0.0241(5) 0.058(3) Uani 0.77 1 d D U P E 1
C1E C 0.5461(11) 0.1023(9) -0.0323(8) 0.075(4) Uani 0.77 1 d D U P E 1
C2E C 0.4179(11) 0.1084(12) -0.0509(9) 0.089(5) Uani 0.77 1 d D U P E 1
H2E1 H 0.408669 0.078349 -0.085194 0.134 Uiso 0.77 1 calc R U P E 1
H2E2 H 0.399403 0.160846 -0.061379 0.134 Uiso 0.77 1 calc R U P E 1
H2E3 H 0.361798 0.089915 -0.018284 0.134 Uiso 0.77 1 calc DR U P E 1
N1E' N 0.702(3) 0.042(3) 0.001(2) 0.078(9) Uani 0.23 1 d D U P F 2
C1E' C 0.605(3) 0.059(3) -0.011(2) 0.075(9) Uani 0.23 1 d D U P F 2
C2E' C 0.489(4) 0.091(3) -0.033(3) 0.069(9) Uani 0.23 1 d D U P F 2
H2E4 H 0.459555 0.130631 -0.006950 0.103 Uiso 0.23 1 d R U P F 2
H2E5 H 0.426191 0.052394 -0.033345 0.103 Uiso 0.23 1 d R U P F 2
H2E6 H 0.505786 0.113160 -0.072963 0.103 Uiso 0.23 1 d R U P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.372(9) . ?
O1 C20 1.447(9) . ?
O2 C43 1.368(12) . ?
O2 C46 1.369(11) . ?
O3 C69 1.364(10) . ?
O3 C72 1.435(11) . ?
O4 C95 1.342(10) . ?
O4 C98 1.431(10) . ?
N2 C27 1.362(11) . ?
N2 C30 1.379(11) . ?
N3 C53 1.400(11) . ?
N3 C56 1.404(11) . ?
N4 C79 1.368(10) . ?
N4 C82 1.410(10) . ?
N5 C24 1.328(13) . ?
N5 C25 1.366(11) . ?
N6 C50 1.290(14) . ?
N6 C51 1.380(12) . ?
N7 C76 1.346(19) . ?
N7 C77 1.362(14) . ?
N8 C100 1.337(13) . ?
N8 C103 1.376(12) . ?
N1 C1 1.386(12) . ?
N1 C4 1.385(12) . ?
C1 C2 1.383(13) . ?
C1 C83 1.458(18) . ?
C2 C3 1.423(13) . ?
C3 C4 1.415(12) . ?
C4 C5 1.497(18) . ?
N1' C4' 1.384(12) . ?
N1' C1' 1.385(12) . ?
C1' C2' 1.382(13) . ?
C1' C83 1.530(17) . ?
C2' C3' 1.422(13) . ?
C3' C4' 1.415(12) . ?
C4' C5 1.469(17) . ?
C5 C27 1.475(13) . ?
C5 C26 1.525(12) . ?
C5 C6 1.584(12) . ?
C6 C11 1.336(12) . ?
C6 C7 1.395(13) . ?
C7 C8 1.391(12) . ?
C8 C9 1.368(12) . ?
C9 C10 1.416(12) . ?
C9 C12 1.422(12) . ?
C10 C11 1.422(11) . ?
C12 C13 1.237(11) . ?
C13 C14 1.410(11) . ?
C14 C15 1.388(12) . ?
C14 C19 1.433(11) . ?
C15 C16 1.344(12) . ?
C16 C17 1.438(11) . ?
C17 C18 1.340(12) . ?
C18 C19 1.342(11) . ?
C20 C21 1.495(11) . ?
C21 C22 1.381(13) . ?
C21 C25 1.406(11) . ?
C22 C23 1.354(12) . ?
C23 C24 1.330(13) . ?
C27 C28 1.406(13) . ?
C28 C29 1.448(14) . ?
C29 C30 1.365(12) . ?
C30 C31 1.543(13) . ?
C31 C53 1.448(13) . ?
C31 C32 1.543(12) . ?
C31 C52 1.592(12) . ?
C32 C37 1.348(13) . ?
C32 C33 1.423(13) . ?
C33 C34 1.362(12) . ?
C34 C35 1.369(13) . ?
C35 C36 1.412(13) . ?
C35 C38 1.449(13) . ?
C36 C37 1.389(13) . ?
C38 C39 1.204(12) . ?
C39 C40 1.431(14) . ?
C40 C45 1.397(14) . ?
C40 C41 1.457(15) . ?
C41 C42 1.371(15) . ?
C42 C43 1.351(15) . ?
C43 C44 1.377(13) . ?
C44 C45 1.391(13) . ?
C46 C47 1.503(13) . ?
C47 C48 1.377(14) . ?
C47 C51 1.395(13) . ?
C48 C49 1.378(14) . ?
C49 C50 1.436(14) . ?
C53 C54 1.368(13) . ?
C54 C55 1.402(13) . ?
C55 C56 1.372(12) . ?
C56 C57 1.497(12) . ?
C57 C79 1.501(11) . ?
C57 C78 1.533(11) . ?
C57 C58 1.569(11) . ?
C58 C59 1.377(12) . ?
C58 C63 1.405(13) . ?
C59 C60 1.395(12) . ?
C60 C61 1.414(13) . ?
C61 C62 1.408(13) . ?
C61 C64 1.413(13) . ?
C62 C63 1.379(12) . ?
C64 C65 1.223(12) . ?
C65 C66 1.426(13) . ?
C66 C67 1.375(14) . ?
C66 C71 1.421(14) . ?
C67 C68 1.404(13) . ?
C68 C69 1.425(12) . ?
C69 C70 1.390(12) . ?
C70 C71 1.375(13) . ?
C72 C73 1.506(13) . ?
C73 C77 1.339(15) . ?
C73 C74 1.349(14) . ?
C74 C75 1.407(15) . ?
C75 C76 1.39(2) . ?
C79 C80 1.374(11) . ?
C80 C81 1.402(12) . ?
C81 C82 1.368(12) . ?
C82 C83 1.485(12) . ?
C83 C84 1.528(12) . ?
C83 C104 1.554(11) . ?
C84 C85 1.399(12) . ?
C84 C89 1.405(11) . ?
C85 C86 1.349(12) . ?
C86 C87 1.424(12) . ?
C87 C90 1.395(12) . ?
C87 C88 1.421(12) . ?
C88 C89 1.361(11) . ?
C90 C91 1.231(12) . ?
C91 C92 1.423(12) . ?
C92 C97 1.421(12) . ?
C92 C93 1.426(11) . ?
C93 C94 1.413(12) . ?
C94 C95 1.386(12) . ?
C95 C96 1.423(11) . ?
C96 C97 1.369(11) . ?
C98 C99 1.492(13) . ?
C99 C101 1.361(14) . ?
C99 C103 1.379(13) . ?
C100 C102 1.389(14) . ?
C101 C102 1.385(14) . ?
N1B C1B 1.152(4) . ?
C1B C2B 1.491(5) . ?
N1A C1A 1.171(14) . ?
C1A C2A 1.417(17) . ?
N1C C1C 1.157(5) . ?
C1C C2C 1.497(5) . ?
N1D C1D 1.158(5) . ?
C1D C2D 1.498(5) . ?
C1S Cl2S 1.787(10) . ?
C1S Cl1S 1.787(10) . ?
N1E C1E 1.162(4) . ?
C1E C2E 1.500(4) . ?
N1E' C1E' 1.155(4) . ?
C1E' C2E' 1.499(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C20 114.5(6) . . ?
C43 O2 C46 120.1(8) . . ?
C69 O3 C72 118.8(7) . . ?
C95 O4 C98 118.9(7) . . ?
C27 N2 C30 114.1(6) . . ?
C53 N3 C56 110.0(7) . . ?
C79 N4 C82 113.3(6) . . ?
C24 N5 C25 115.6(7) . . ?
C50 N6 C51 115.0(8) . . ?
C76 N7 C77 111.5(11) . . ?
C100 N8 C103 116.3(8) . . ?
C1 N1 C4 111.9(10) . . ?
C2 C1 N1 104.3(8) . . ?
C2 C1 C83 133.2(15) . . ?
N1 C1 C83 121.2(15) . . ?
C1 C2 C3 110.2(8) . . ?
C4 C3 C2 106.1(8) . . ?
N1 C4 C3 105.7(8) . . ?
N1 C4 C5 125.8(15) . . ?
C3 C4 C5 127.5(14) . . ?
C4' N1' C1' 112.3(9) . . ?
N1' C1' C2' 104.7(8) . . ?
N1' C1' C83 121.1(15) . . ?
C2' C1' C83 133.8(15) . . ?
C1' C2' C3' 110.5(8) . . ?
C4' C3' C2' 106.1(8) . . ?
N1' C4' C3' 105.8(8) . . ?
N1' C4' C5 122.0(14) . . ?
C3' C4' C5 132.0(15) . . ?
C27 C5 C4' 106.2(13) . . ?
C27 C5 C4 113.4(13) . . ?
C27 C5 C26 110.3(8) . . ?
C4' C5 C26 110.3(11) . . ?
C4 C5 C26 110.5(10) . . ?
C27 C5 C6 110.1(6) . . ?
C4' C5 C6 114.7(11) . . ?
C4 C5 C6 106.9(10) . . ?
C26 C5 C6 105.2(7) . . ?
C11 C6 C7 118.9(8) . . ?
C11 C6 C5 120.8(8) . . ?
C7 C6 C5 120.2(7) . . ?
C8 C7 C6 119.9(8) . . ?
C9 C8 C7 121.7(8) . . ?
C8 C9 C10 118.8(8) . . ?
C8 C9 C12 125.3(8) . . ?
C10 C9 C12 115.9(7) . . ?
C9 C10 C11 117.7(7) . . ?
C6 C11 C10 122.8(8) . . ?
C13 C12 C9 173.0(8) . . ?
C12 C13 C14 177.9(8) . . ?
C15 C14 C13 125.2(7) . . ?
C15 C14 C19 116.3(7) . . ?
C13 C14 C19 118.5(7) . . ?
C16 C15 C14 121.3(8) . . ?
C15 C16 C17 121.2(8) . . ?
C18 C17 O1 129.0(7) . . ?
C18 C17 C16 117.3(8) . . ?
O1 C17 C16 113.7(7) . . ?
C17 C18 C19 122.5(8) . . ?
C18 C19 C14 121.4(8) . . ?
O1 C20 C21 109.0(6) . . ?
C22 C21 C25 118.4(8) . . ?
C22 C21 C20 124.7(7) . . ?
C25 C21 C20 116.9(7) . . ?
C23 C22 C21 119.0(8) . . ?
C24 C23 C22 119.4(9) . . ?
N5 C24 C23 126.1(9) . . ?
N5 C25 C21 121.5(8) . . ?
N2 C27 C28 104.0(8) . . ?
N2 C27 C5 124.8(7) . . ?
C28 C27 C5 131.2(8) . . ?
C27 C28 C29 108.4(8) . . ?
C30 C29 C28 107.4(8) . . ?
C29 C30 N2 106.1(8) . . ?
C29 C30 C31 131.7(8) . . ?
N2 C30 C31 121.9(7) . . ?
C53 C31 C30 111.2(7) . . ?
C53 C31 C32 113.9(7) . . ?
C30 C31 C32 109.1(7) . . ?
C53 C31 C52 109.3(7) . . ?
C30 C31 C52 106.2(7) . . ?
C32 C31 C52 106.7(7) . . ?
C37 C32 C33 118.6(8) . . ?
C37 C32 C31 121.2(8) . . ?
C33 C32 C31 120.1(8) . . ?
C34 C33 C32 119.9(8) . . ?
C33 C34 C35 121.8(8) . . ?
C34 C35 C36 118.1(8) . . ?
C34 C35 C38 119.9(8) . . ?
C36 C35 C38 121.8(8) . . ?
C37 C36 C35 120.0(9) . . ?
C32 C37 C36 121.2(9) . . ?
C39 C38 C35 175.0(10) . . ?
C38 C39 C40 178.0(11) . . ?
C45 C40 C39 121.6(9) . . ?
C45 C40 C41 118.9(9) . . ?
C39 C40 C41 119.5(9) . . ?
C42 C41 C40 116.8(9) . . ?
C43 C42 C41 124.4(10) . . ?
C42 C43 O2 116.3(9) . . ?
C42 C43 C44 118.8(9) . . ?
O2 C43 C44 124.9(9) . . ?
C43 C44 C45 121.3(9) . . ?
C44 C45 C40 119.7(9) . . ?
O2 C46 C47 107.7(8) . . ?
C48 C47 C51 118.0(9) . . ?
C48 C47 C46 120.8(8) . . ?
C51 C47 C46 121.2(9) . . ?
C47 C48 C49 119.2(9) . . ?
C48 C49 C50 117.7(10) . . ?
N6 C50 C49 125.4(10) . . ?
N6 C51 C47 124.6(9) . . ?
C54 C53 N3 104.9(8) . . ?
C54 C53 C31 133.8(8) . . ?
N3 C53 C31 121.1(8) . . ?
C53 C54 C55 111.0(8) . . ?
C56 C55 C54 107.1(8) . . ?
C55 C56 N3 106.9(7) . . ?
C55 C56 C57 131.0(8) . . ?
N3 C56 C57 121.8(7) . . ?
C56 C57 C79 111.0(7) . . ?
C56 C57 C78 109.2(7) . . ?
C79 C57 C78 109.0(6) . . ?
C56 C57 C58 110.1(6) . . ?
C79 C57 C58 108.6(6) . . ?
C78 C57 C58 108.9(7) . . ?
C59 C58 C63 117.8(8) . . ?
C59 C58 C57 121.5(8) . . ?
C63 C58 C57 120.6(7) . . ?
C58 C59 C60 122.6(8) . . ?
C59 C60 C61 118.7(8) . . ?
C62 C61 C64 123.2(8) . . ?
C62 C61 C60 118.3(8) . . ?
C64 C61 C60 118.3(8) . . ?
C63 C62 C61 121.1(8) . . ?
C62 C63 C58 120.6(8) . . ?
C65 C64 C61 176.7(9) . . ?
C64 C65 C66 176.9(10) . . ?
C67 C66 C71 118.1(9) . . ?
C67 C66 C65 121.4(9) . . ?
C71 C66 C65 120.5(9) . . ?
C66 C67 C68 122.2(8) . . ?
C67 C68 C69 117.7(8) . . ?
O3 C69 C70 124.1(8) . . ?
O3 C69 C68 114.8(8) . . ?
C70 C69 C68 121.1(8) . . ?
C71 C70 C69 119.1(9) . . ?
C70 C71 C66 121.8(9) . . ?
O3 C72 C73 108.7(8) . . ?
C77 C73 C74 115.6(10) . . ?
C77 C73 C72 119.0(9) . . ?
C74 C73 C72 125.5(10) . . ?
C73 C74 C75 124.5(12) . . ?
C76 C75 C74 111.5(12) . . ?
N7 C76 C75 128.7(12) . . ?
C73 C77 N7 128.0(12) . . ?
N4 C79 C80 104.7(7) . . ?
N4 C79 C57 122.6(6) . . ?
C80 C79 C57 132.6(7) . . ?
C79 C80 C81 108.7(7) . . ?
C82 C81 C80 110.5(8) . . ?
C81 C82 N4 102.8(7) . . ?
C81 C82 C83 134.8(7) . . ?
N4 C82 C83 122.4(6) . . ?
C1' C83 C82 103.1(11) . . ?
C82 C83 C1 111.5(12) . . ?
C1' C83 C84 114.9(10) . . ?
C82 C83 C84 114.8(6) . . ?
C1 C83 C84 108.9(11) . . ?
C1' C83 C104 108.8(10) . . ?
C82 C83 C104 106.0(7) . . ?
C1 C83 C104 106.4(10) . . ?
C84 C83 C104 108.8(7) . . ?
C85 C84 C89 115.9(8) . . ?
C85 C84 C83 122.6(7) . . ?
C89 C84 C83 121.3(7) . . ?
C86 C85 C84 123.0(8) . . ?
C85 C86 C87 121.6(8) . . ?
C90 C87 C88 120.6(7) . . ?
C90 C87 C86 123.8(8) . . ?
C88 C87 C86 115.5(8) . . ?
C89 C88 C87 121.5(7) . . ?
C88 C89 C84 122.4(8) . . ?
C91 C90 C87 175.3(8) . . ?
C90 C91 C92 175.7(8) . . ?
C97 C92 C91 118.8(7) . . ?
C97 C92 C93 117.6(7) . . ?
C91 C92 C93 123.6(7) . . ?
C94 C93 C92 120.8(7) . . ?
C95 C94 C93 120.1(7) . . ?
O4 C95 C94 125.0(7) . . ?
O4 C95 C96 115.8(7) . . ?
C94 C95 C96 119.1(7) . . ?
C97 C96 C95 121.3(7) . . ?
C96 C97 C92 121.0(7) . . ?
O4 C98 C99 110.6(7) . . ?
C101 C99 C103 119.0(9) . . ?
C101 C99 C98 121.1(8) . . ?
C103 C99 C98 119.9(9) . . ?
N8 C100 C102 124.9(9) . . ?
C99 C101 C102 121.1(9) . . ?
C101 C102 C100 116.2(10) . . ?
N8 C103 C99 122.2(9) . . ?
N1B C1B C2B 177.3(8) . . ?
N1A C1A C2A 175.3(14) . . ?
N1C C1C C2C 168(4) . . ?
N1D C1D C2D 165(2) . . ?
Cl2S C1S Cl1S 108.7(8) . . ?
N1E C1E C2E 164.7(15) . . ?
N1E' C1E' C2E' 171(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
C4 N1 C1 C2 14(3) . . . . ?
C4 N1 C1 C83 -177(2) . . . . ?
N1 C1 C2 C3 -10(3) . . . . ?
C83 C1 C2 C3 -178(2) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C1 N1 C4 C3 -12(3) . . . . ?
C1 N1 C4 C5 179(2) . . . . ?
C2 C3 C4 N1 5(3) . . . . ?
C2 C3 C4 C5 174(2) . . . . ?
C4' N1' C1' C2' -7(3) . . . . ?
C4' N1' C1' C83 179(2) . . . . ?
N1' C1' C2' C3' 2(3) . . . . ?
C83 C1' C2' C3' 175(2) . . . . ?
C1' C2' C3' C4' 3(2) . . . . ?
C1' N1' C4' C3' 8(3) . . . . ?
C1' N1' C4' C5 -177(2) . . . . ?
C2' C3' C4' N1' -7(3) . . . . ?
C2' C3' C4' C5 179(2) . . . . ?
N1' C4' C5 C27 93(3) . . . . ?
C3' C4' C5 C27 -93(3) . . . . ?
N1' C4' C5 C26 -147(2) . . . . ?
C3' C4' C5 C26 26(3) . . . . ?
N1' C4' C5 C6 -28(3) . . . . ?
C3' C4' C5 C6 145(2) . . . . ?
N1 C4 C5 C27 68(3) . . . . ?
C3 C4 C5 C27 -99(2) . . . . ?
N1 C4 C5 C26 -168(2) . . . . ?
C3 C4 C5 C26 25(3) . . . . ?
N1 C4 C5 C6 -54(3) . . . . ?
C3 C4 C5 C6 139(2) . . . . ?
C27 C5 C6 C11 26.5(11) . . . . ?
C4' C5 C6 C11 146.2(14) . . . . ?
C4 C5 C6 C11 150.1(13) . . . . ?
C26 C5 C6 C11 -92.4(10) . . . . ?
C27 C5 C6 C7 -155.9(8) . . . . ?
C4' C5 C6 C7 -36.2(16) . . . . ?
C4 C5 C6 C7 -32.3(14) . . . . ?
C26 C5 C6 C7 85.2(9) . . . . ?
C11 C6 C7 C8 -3.8(13) . . . . ?
C5 C6 C7 C8 178.6(7) . . . . ?
C6 C7 C8 C9 2.5(13) . . . . ?
C7 C8 C9 C10 0.1(13) . . . . ?
C7 C8 C9 C12 -179.6(8) . . . . ?
C8 C9 C10 C11 -1.4(12) . . . . ?
C12 C9 C10 C11 178.4(7) . . . . ?
C7 C6 C11 C10 2.6(13) . . . . ?
C5 C6 C11 C10 -179.8(8) . . . . ?
C9 C10 C11 C6 0.0(12) . . . . ?
C13 C14 C15 C16 -177.5(8) . . . . ?
C19 C14 C15 C16 0.6(12) . . . . ?
C14 C15 C16 C17 -1.7(13) . . . . ?
C20 O1 C17 C18 1.8(11) . . . . ?
C20 O1 C17 C16 178.1(7) . . . . ?
C15 C16 C17 C18 1.4(13) . . . . ?
C15 C16 C17 O1 -175.3(8) . . . . ?
O1 C17 C18 C19 176.3(7) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C17 C18 C19 C14 -1.2(13) . . . . ?
C15 C14 C19 C18 0.9(12) . . . . ?
C13 C14 C19 C18 179.1(7) . . . . ?
C17 O1 C20 C21 179.6(6) . . . . ?
O1 C20 C21 C22 -46.6(11) . . . . ?
O1 C20 C21 C25 136.0(8) . . . . ?
C25 C21 C22 C23 1.4(13) . . . . ?
C20 C21 C22 C23 -176.0(8) . . . . ?
C21 C22 C23 C24 -0.4(14) . . . . ?
C25 N5 C24 C23 0.9(15) . . . . ?
C22 C23 C24 N5 -0.8(16) . . . . ?
C24 N5 C25 C21 0.2(13) . . . . ?
C22 C21 C25 N5 -1.3(13) . . . . ?
C20 C21 C25 N5 176.3(8) . . . . ?
C30 N2 C27 C28 -0.6(9) . . . . ?
C30 N2 C27 C5 -177.3(8) . . . . ?
C4' C5 C27 N2 -70.2(12) . . . . ?
C4 C5 C27 N2 -65.1(12) . . . . ?
C26 C5 C27 N2 170.3(7) . . . . ?
C6 C5 C27 N2 54.6(10) . . . . ?
C4' C5 C27 C28 114.1(12) . . . . ?
C4 C5 C27 C28 119.1(13) . . . . ?
C26 C5 C27 C28 -5.5(13) . . . . ?
C6 C5 C27 C28 -121.2(10) . . . . ?
N2 C27 C28 C29 1.1(10) . . . . ?
C5 C27 C28 C29 177.5(8) . . . . ?
C27 C28 C29 C30 -1.3(11) . . . . ?
C28 C29 C30 N2 0.9(10) . . . . ?
C28 C29 C30 C31 -173.8(9) . . . . ?
C27 N2 C30 C29 -0.2(9) . . . . ?
C27 N2 C30 C31 175.2(7) . . . . ?
C29 C30 C31 C53 -111.8(11) . . . . ?
N2 C30 C31 C53 74.1(10) . . . . ?
C29 C30 C31 C32 121.7(10) . . . . ?
N2 C30 C31 C32 -52.4(10) . . . . ?
C29 C30 C31 C52 7.0(13) . . . . ?
N2 C30 C31 C52 -167.1(8) . . . . ?
C53 C31 C32 C37 29.9(11) . . . . ?
C30 C31 C32 C37 154.8(8) . . . . ?
C52 C31 C32 C37 -90.8(9) . . . . ?
C53 C31 C32 C33 -153.9(8) . . . . ?
C30 C31 C32 C33 -29.0(10) . . . . ?
C52 C31 C32 C33 85.4(9) . . . . ?
C37 C32 C33 C34 -6.6(12) . . . . ?
C31 C32 C33 C34 177.1(7) . . . . ?
C32 C33 C34 C35 5.5(12) . . . . ?
C33 C34 C35 C36 -4.2(12) . . . . ?
C33 C34 C35 C38 -179.5(8) . . . . ?
C34 C35 C36 C37 3.9(13) . . . . ?
C38 C35 C36 C37 179.2(8) . . . . ?
C33 C32 C37 C36 6.5(12) . . . . ?
C31 C32 C37 C36 -177.2(8) . . . . ?
C35 C36 C37 C32 -5.3(13) . . . . ?
C45 C40 C41 C42 0.1(18) . . . . ?
C39 C40 C41 C42 178.8(11) . . . . ?
C40 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 O2 178.3(11) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C46 O2 C43 C42 172.5(11) . . . . ?
C46 O2 C43 C44 -8.3(16) . . . . ?
C42 C43 C44 C45 -1.0(17) . . . . ?
O2 C43 C44 C45 179.9(10) . . . . ?
C43 C44 C45 C40 2.4(15) . . . . ?
C39 C40 C45 C44 179.4(10) . . . . ?
C41 C40 C45 C44 -1.8(16) . . . . ?
C43 O2 C46 C47 -174.0(8) . . . . ?
O2 C46 C47 C48 40.9(12) . . . . ?
O2 C46 C47 C51 -137.2(9) . . . . ?
C51 C47 C48 C49 -1.3(14) . . . . ?
C46 C47 C48 C49 -179.4(9) . . . . ?
C47 C48 C49 C50 -0.2(15) . . . . ?
C51 N6 C50 C49 0.6(15) . . . . ?
C48 C49 C50 N6 0.6(16) . . . . ?
C50 N6 C51 C47 -2.2(14) . . . . ?
C48 C47 C51 N6 2.6(15) . . . . ?
C46 C47 C51 N6 -179.2(9) . . . . ?
C56 N3 C53 C54 0.9(10) . . . . ?
C56 N3 C53 C31 -175.2(8) . . . . ?
C30 C31 C53 C54 113.6(11) . . . . ?
C32 C31 C53 C54 -122.6(11) . . . . ?
C52 C31 C53 C54 -3.4(14) . . . . ?
C30 C31 C53 N3 -71.6(10) . . . . ?
C32 C31 C53 N3 52.2(11) . . . . ?
C52 C31 C53 N3 171.5(8) . . . . ?
N3 C53 C54 C55 -0.1(10) . . . . ?
C31 C53 C54 C55 175.3(10) . . . . ?
C53 C54 C55 C56 -0.8(11) . . . . ?
C54 C55 C56 N3 1.3(10) . . . . ?
C54 C55 C56 C57 -173.0(8) . . . . ?
C53 N3 C56 C55 -1.4(10) . . . . ?
C53 N3 C56 C57 173.5(7) . . . . ?
C55 C56 C57 C79 -117.1(9) . . . . ?
N3 C56 C57 C79 69.4(9) . . . . ?
C55 C56 C57 C78 3.1(12) . . . . ?
N3 C56 C57 C78 -170.5(7) . . . . ?
C55 C56 C57 C58 122.7(9) . . . . ?
N3 C56 C57 C58 -50.9(10) . . . . ?
C56 C57 C58 C59 -25.6(10) . . . . ?
C79 C57 C58 C59 -147.3(8) . . . . ?
C78 C57 C58 C59 94.2(9) . . . . ?
C56 C57 C58 C63 157.4(8) . . . . ?
C79 C57 C58 C63 35.7(10) . . . . ?
C78 C57 C58 C63 -82.8(9) . . . . ?
C63 C58 C59 C60 -11.2(12) . . . . ?
C57 C58 C59 C60 171.7(7) . . . . ?
C58 C59 C60 C61 7.4(13) . . . . ?
C59 C60 C61 C62 1.5(13) . . . . ?
C59 C60 C61 C64 -173.9(8) . . . . ?
C64 C61 C62 C63 168.9(9) . . . . ?
C60 C61 C62 C63 -6.3(13) . . . . ?
C61 C62 C63 C58 2.5(13) . . . . ?
C59 C58 C63 C62 6.1(12) . . . . ?
C57 C58 C63 C62 -176.7(7) . . . . ?
C71 C66 C67 C68 -2.0(14) . . . . ?
C65 C66 C67 C68 178.9(9) . . . . ?
C66 C67 C68 C69 2.7(13) . . . . ?
C72 O3 C69 C70 0.5(12) . . . . ?
C72 O3 C69 C68 -177.5(8) . . . . ?
C67 C68 C69 O3 177.4(7) . . . . ?
C67 C68 C69 C70 -0.7(13) . . . . ?
O3 C69 C70 C71 -179.9(8) . . . . ?
C68 C69 C70 C71 -2.0(12) . . . . ?
C69 C70 C71 C66 2.8(13) . . . . ?
C67 C66 C71 C70 -0.9(14) . . . . ?
C65 C66 C71 C70 178.3(8) . . . . ?
C69 O3 C72 C73 -175.8(7) . . . . ?
O3 C72 C73 C77 -173.4(9) . . . . ?
O3 C72 C73 C74 5.1(14) . . . . ?
C77 C73 C74 C75 -1.0(16) . . . . ?
C72 C73 C74 C75 -179.6(10) . . . . ?
C73 C74 C75 C76 -0.9(16) . . . . ?
C77 N7 C76 C75 -7.0(18) . . . . ?
C74 C75 C76 N7 5.5(19) . . . . ?
C74 C73 C77 N7 -0.9(17) . . . . ?
C72 C73 C77 N7 177.8(10) . . . . ?
C76 N7 C77 C73 4.4(16) . . . . ?
C82 N4 C79 C80 0.7(9) . . . . ?
C82 N4 C79 C57 -175.9(7) . . . . ?
C56 C57 C79 N4 -74.4(9) . . . . ?
C78 C57 C79 N4 165.3(7) . . . . ?
C58 C57 C79 N4 46.8(10) . . . . ?
C56 C57 C79 C80 110.2(10) . . . . ?
C78 C57 C79 C80 -10.1(13) . . . . ?
C58 C57 C79 C80 -128.6(9) . . . . ?
N4 C79 C80 C81 -1.5(9) . . . . ?
C57 C79 C80 C81 174.6(8) . . . . ?
C79 C80 C81 C82 1.8(10) . . . . ?
C80 C81 C82 N4 -1.3(9) . . . . ?
C80 C81 C82 C83 -179.1(9) . . . . ?
C79 N4 C82 C81 0.4(8) . . . . ?
C79 N4 C82 C83 178.6(7) . . . . ?
N1' C1' C83 C82 -100(2) . . . . ?
C2' C1' C83 C82 88(3) . . . . ?
N1' C1' C83 C84 26(3) . . . . ?
C2' C1' C83 C84 -146(2) . . . . ?
N1' C1' C83 C104 148(2) . . . . ?
C2' C1' C83 C104 -24(3) . . . . ?
C81 C82 C83 C1' -105.8(13) . . . . ?
N4 C82 C83 C1' 76.7(11) . . . . ?
C81 C82 C83 C1 -107.0(13) . . . . ?
N4 C82 C83 C1 75.5(12) . . . . ?
C81 C82 C83 C84 128.6(9) . . . . ?
N4 C82 C83 C84 -48.9(10) . . . . ?
C81 C82 C83 C104 8.4(12) . . . . ?
N4 C82 C83 C104 -169.0(7) . . . . ?
C2 C1 C83 C82 90(3) . . . . ?
N1 C1 C83 C82 -75(3) . . . . ?
C2 C1 C83 C84 -142(2) . . . . ?
N1 C1 C83 C84 53(3) . . . . ?
C2 C1 C83 C104 -25(3) . . . . ?
N1 C1 C83 C104 170(2) . . . . ?
C1' C83 C84 C85 -133.5(12) . . . . ?
C82 C83 C84 C85 -14.3(10) . . . . ?
C1 C83 C84 C85 -140.1(12) . . . . ?
C104 C83 C84 C85 104.3(9) . . . . ?
C1' C83 C84 C89 40.1(14) . . . . ?
C82 C83 C84 C89 159.3(7) . . . . ?
C1 C83 C84 C89 33.5(13) . . . . ?
C104 C83 C84 C89 -82.1(9) . . . . ?
C89 C84 C85 C86 -1.6(11) . . . . ?
C83 C84 C85 C86 172.4(7) . . . . ?
C84 C85 C86 C87 -0.2(12) . . . . ?
C85 C86 C87 C90 -172.5(8) . . . . ?
C85 C86 C87 C88 3.8(11) . . . . ?
C90 C87 C88 C89 170.5(8) . . . . ?
C86 C87 C88 C89 -5.9(11) . . . . ?
C87 C88 C89 C84 4.5(12) . . . . ?
C85 C84 C89 C88 -0.6(11) . . . . ?
C83 C84 C89 C88 -174.6(7) . . . . ?
C97 C92 C93 C94 -0.4(12) . . . . ?
C91 C92 C93 C94 178.4(8) . . . . ?
C92 C93 C94 C95 0.5(12) . . . . ?
C98 O4 C95 C94 -7.0(12) . . . . ?
C98 O4 C95 C96 175.7(7) . . . . ?
C93 C94 C95 O4 -178.3(8) . . . . ?
C93 C94 C95 C96 -1.1(12) . . . . ?
O4 C95 C96 C97 179.1(7) . . . . ?
C94 C95 C96 C97 1.6(12) . . . . ?
C95 C96 C97 C92 -1.5(12) . . . . ?
C91 C92 C97 C96 -177.9(8) . . . . ?
C93 C92 C97 C96 0.9(12) . . . . ?
C95 O4 C98 C99 -170.5(7) . . . . ?
O4 C98 C99 C101 82.0(11) . . . . ?
O4 C98 C99 C103 -99.9(10) . . . . ?
C103 N8 C100 C102 -4.9(14) . . . . ?
C103 C99 C101 C102 3.7(14) . . . . ?
C98 C99 C101 C102 -178.1(9) . . . . ?
C99 C101 C102 C100 -4.8(14) . . . . ?
N8 C100 C102 C101 5.6(15) . . . . ?
C100 N8 C103 C99 3.5(13) . . . . ?
C101 C99 C103 N8 -3.0(14) . . . . ?
C98 C99 C103 N8 178.8(8) . . . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.133
