# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jj-tpc4p
_database_code_depnum_ccdc_archive 'CCDC 2093909'
loop_
_audit_author_name
_audit_author_address
'Eduardo Escudero'
;ICIQ
Spain
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-09-13 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            'C119.88 H105.88 Cl4.25 N9.88 O4'
_chemical_formula_weight         1899.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.2466(2)
_cell_length_b                   57.6646(7)
_cell_length_c                   14.1610(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.3950(10)
_cell_angle_gamma                90
_cell_volume                     9982.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36047
_cell_measurement_theta_min      2.1560
_cell_measurement_theta_max      27.6750

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             3994
_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    0.186
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_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            112024
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         29.262
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24921
_reflns_number_gt                18640
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.883
_reflns_Friedel_fraction_full    0.998

_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    Sir2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0779P)²+6.0577P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         24921
_refine_ls_number_parameters     1750
_refine_ls_number_restraints     873
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.038
_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 0.4894(3) 0.55493(6) 0.2780(2) 0.0276(7) Uani 1 1 d . . . . .
O1 O 0.5304(2) 0.78446(4) 0.31046(19) 0.0338(6) Uani 1 1 d . . . . .
N1 N 0.5684(2) 0.56192(5) 0.34404(19) 0.0265(6) Uani 1 1 d . . . . .
H1 H 0.564753 0.574498 0.378869 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28898(10) 0.60139(2) -0.07968(7) 0.0465(3) Uani 1 1 d . . . . .
C2 C 0.5225(3) 0.53437(6) 0.2416(3) 0.0301(8) Uani 1 1 d . . . . .
H2 H 0.483111 0.525217 0.195372 0.036 Uiso 1 1 calc R U . . .
O2 O 0.2756(2) 0.78379(5) 0.5375(2) 0.0436(7) Uani 1 1 d . . . . .
N2 N 0.3097(2) 0.56965(5) 0.42082(19) 0.0237(6) Uani 1 1 d . . . . .
H2A H 0.357335 0.580029 0.442942 0.028 Uiso 1 1 calc R U . . .
Cl4 Cl 1.07476(16) 0.50917(2) 0.09244(12) 0.0899(6) Uani 1 1 d . . . . .
N3 N 0.4099(2) 0.56404(6) 0.6443(2) 0.0303(7) Uani 1 1 d . . . . .
H3N H 0.433355 0.576031 0.612825 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6266(3) 0.52920(6) 0.2857(3) 0.0336(8) Uani 1 1 d . . . . .
H3 H 0.669531 0.515931 0.273630 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6616(3) 0.55481(6) 0.5661(2) 0.0356(8) Uani 1 1 d . . . . .
H4 H 0.621824 0.566678 0.545377 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6548(3) 0.54649(6) 0.3486(3) 0.0293(8) Uani 1 1 d . . . . .
C5 C 0.3840(3) 0.56884(6) 0.2586(2) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.4074(3) 0.59503(6) 0.2618(2) 0.0237(7) Uani 1 1 d . . . . .
C7 C 0.5015(3) 0.60382(6) 0.2248(2) 0.0287(8) Uani 1 1 d . . . . .
H7 H 0.550883 0.593407 0.197520 0.034 Uiso 1 1 calc R U . . .
C8 C 0.5255(3) 0.62736(7) 0.2264(3) 0.0315(8) Uani 1 1 d . . . . .
H8 H 0.590915 0.632857 0.201246 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4529(3) 0.64296(6) 0.2652(2) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.3568(3) 0.63444(6) 0.2994(3) 0.0301(8) Uani 1 1 d . . . . .
H10 H 0.306146 0.644890 0.324769 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3338(3) 0.61101(6) 0.2971(2) 0.0261(7) Uani 1 1 d . . . . .
H11 H 0.266850 0.605622 0.319745 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4768(3) 0.66742(7) 0.2717(3) 0.0340(8) Uani 1 1 d . . . . .
C13 C 0.4922(3) 0.68789(7) 0.2802(3) 0.0334(8) Uani 1 1 d . . . . .
C14 C 0.5050(3) 0.71273(6) 0.2887(3) 0.0317(8) Uani 1 1 d . . . . .
C17 C 0.5217(3) 0.76103(6) 0.3000(3) 0.0288(8) Uani 1 1 d . . . . .
C15 C 0.4891(6) 0.72294(13) 0.3719(5) 0.0308(16) Uani 0.5 1 d . . P A 1
H15 H 0.471952 0.713839 0.424950 0.037 Uiso 0.5 1 calc R U P A 1
C16 C 0.4977(6) 0.74666(13) 0.3801(5) 0.0283(15) Uani 0.5 1 d . . P A 1
H16 H 0.487802 0.753753 0.439567 0.034 Uiso 0.5 1 calc R U P A 1
C18 C 0.5490(7) 0.74901(13) 0.2189(5) 0.0325(17) Uani 0.5 1 d . . P A 1
H18 H 0.573893 0.757497 0.166806 0.039 Uiso 0.5 1 calc R U P A 1
C19 C 0.5408(6) 0.72510(13) 0.2121(5) 0.0322(16) Uani 0.5 1 d . . P A 1
H19 H 0.559334 0.717298 0.156201 0.039 Uiso 0.5 1 calc R U P A 1
C15' C 0.5828(6) 0.72416(14) 0.3453(6) 0.0341(17) Uani 0.5 1 d . . P A 2
H15' H 0.633460 0.715178 0.383249 0.041 Uiso 0.5 1 calc R U P A 2
C16' C 0.5908(6) 0.74810(13) 0.3498(5) 0.0312(16) Uani 0.5 1 d . . P A 2
H16' H 0.646894 0.755113 0.389337 0.037 Uiso 0.5 1 calc R U P A 2
C18' C 0.4333(6) 0.75199(13) 0.2408(5) 0.0303(16) Uani 0.5 1 d . . P A 2
H18' H 0.383052 0.761725 0.205815 0.036 Uiso 0.5 1 calc R U P A 2
C19' C 0.4259(6) 0.72782(12) 0.2378(5) 0.0285(15) Uani 0.5 1 d . . P A 2
H19' H 0.367070 0.720922 0.201211 0.034 Uiso 0.5 1 calc R U P A 2
C20 C 0.5521(7) 0.79746(11) 0.2357(5) 0.0325(16) Uani 0.5 1 d D U P B 1
H20A H 0.497886 0.794194 0.182726 0.039 Uiso 0.5 1 calc R U P B 1
H20B H 0.625672 0.793610 0.214841 0.039 Uiso 0.5 1 calc R U P B 1
C21 C 0.5477(8) 0.82245(12) 0.2615(5) 0.0299(17) Uani 0.5 1 d D U P B 1
C22 C 0.5943(9) 0.83097(19) 0.3464(7) 0.036(2) Uani 0.5 1 d D U P B 1
H22 H 0.624229 0.820620 0.393247 0.044 Uiso 0.5 1 calc R U P B 1
C23 C 0.5967(16) 0.8545(2) 0.3619(12) 0.038(3) Uani 0.5 1 d D U P B 1
H23 H 0.636037 0.860768 0.415717 0.045 Uiso 0.5 1 calc R U P B 1
C24 C 0.541(3) 0.86873(19) 0.2975(17) 0.043(4) Uani 0.5 1 d D U P B 1
H24 H 0.533048 0.884664 0.312796 0.051 Uiso 0.5 1 calc R U P B 1
N5 N 0.497(2) 0.86111(15) 0.2150(16) 0.044(4) Uani 0.5 1 d D U P B 1
C25 C 0.4994(8) 0.83837(15) 0.1994(7) 0.032(2) Uani 0.5 1 d D U P B 1
H25 H 0.465755 0.832728 0.141756 0.039 Uiso 0.5 1 calc R U P B 1
C20' C 0.4559(7) 0.80012(11) 0.2545(6) 0.0345(16) Uani 0.5 1 d D U P B 2
H20C H 0.380212 0.798168 0.274245 0.041 Uiso 0.5 1 calc R U P B 2
H20D H 0.456666 0.796110 0.186529 0.041 Uiso 0.5 1 calc R U P B 2
C21' C 0.4909(9) 0.82459(12) 0.2689(6) 0.0350(18) Uani 0.5 1 d D U P B 2
C22' C 0.5535(11) 0.83218(19) 0.3477(7) 0.047(3) Uani 0.5 1 d D U P B 2
H22' H 0.582332 0.821374 0.393278 0.057 Uiso 0.5 1 calc R U P B 2
C23' C 0.5736(19) 0.8555(2) 0.3591(14) 0.047(4) Uani 0.5 1 d D U P B 2
H23' H 0.608667 0.861216 0.416044 0.057 Uiso 0.5 1 calc R U P B 2
C24' C 0.542(3) 0.87039(17) 0.2865(16) 0.040(4) Uani 0.5 1 d D U P B 2
H24' H 0.564290 0.886140 0.290895 0.048 Uiso 0.5 1 calc R U P B 2
N5' N 0.481(2) 0.86364(14) 0.2105(14) 0.033(3) Uani 0.5 1 d D U P B 2
C25' C 0.4596(8) 0.84110(15) 0.2022(7) 0.032(2) Uani 0.5 1 d D U P B 2
H25' H 0.420076 0.835995 0.146332 0.039 Uiso 0.5 1 calc R U P B 2
C26 C 0.3383(3) 0.56287(6) 0.1565(2) 0.0268(7) Uani 1 1 d . . . . .
H26A H 0.397007 0.565342 0.112434 0.032 Uiso 1 1 calc R U . . .
H26B H 0.318754 0.546211 0.154133 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2385(3) 0.57694(7) 0.1217(2) 0.0309(8) Uani 1 1 d . . . . .
H27A H 0.259387 0.593450 0.116196 0.037 Uiso 1 1 calc R U . . .
H27B H 0.181748 0.575860 0.168518 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1911(3) 0.56818(7) 0.0252(3) 0.0354(9) Uani 1 1 d . . . . .
H28A H 0.173393 0.551503 0.030773 0.043 Uiso 1 1 calc R U . . .
H28B H 0.121979 0.576539 0.008762 0.043 Uiso 1 1 calc R U . . .
C29 C 0.2669(4) 0.57129(7) -0.0542(3) 0.0358(9) Uani 1 1 d . . . . .
H29A H 0.235129 0.563492 -0.111782 0.043 Uiso 1 1 calc R U . . .
H29B H 0.338021 0.563828 -0.036554 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3039(3) 0.56127(6) 0.3303(2) 0.0235(7) Uani 1 1 d . . . . .
C31 C 0.2233(3) 0.54490(6) 0.3247(3) 0.0300(8) Uani 1 1 d . . . . .
H31 H 0.202198 0.535811 0.270741 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1767(3) 0.54391(6) 0.4141(3) 0.0293(8) Uani 1 1 d . . . . .
H32 H 0.118309 0.534110 0.430322 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2304(3) 0.55953(6) 0.4726(2) 0.0245(7) Uani 1 1 d . . . . .
C34 C 0.2147(3) 0.56678(6) 0.5743(2) 0.0254(7) Uani 1 1 d . . . . .
C35 C 0.2157(3) 0.59349(6) 0.5793(2) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.1646(3) 0.60635(6) 0.5050(3) 0.0286(8) Uani 1 1 d . . . . .
H36 H 0.127247 0.598500 0.453766 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1680(3) 0.63016(7) 0.5056(3) 0.0313(8) Uani 1 1 d . . . . .
H37 H 0.132856 0.638543 0.454697 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2222(3) 0.64218(7) 0.5795(3) 0.0333(8) Uani 1 1 d . . . . .
C39 C 0.2673(3) 0.62960(7) 0.6562(3) 0.0371(9) Uani 1 1 d . . . . .
H39 H 0.301060 0.637519 0.708995 0.045 Uiso 1 1 calc R U . . .
C40 C 0.2632(3) 0.60569(7) 0.6559(3) 0.0347(8) Uani 1 1 d . . . . .
H40 H 0.293488 0.597377 0.709111 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2343(3) 0.66700(7) 0.5761(3) 0.0370(9) Uani 1 1 d . . . . .
C42 C 0.2474(3) 0.68748(7) 0.5713(3) 0.0369(9) Uani 1 1 d . . . . .
C43 C 0.2586(3) 0.71226(7) 0.5642(3) 0.0310(8) Uani 1 1 d . . . . .
C46 C 0.2726(3) 0.76035(7) 0.5496(3) 0.0304(8) Uani 1 1 d . . . . .
C44 C 0.3031(7) 0.72247(16) 0.4885(6) 0.0398(19) Uani 0.5 1 d . . P C 1
H44 H 0.329629 0.712861 0.440462 0.048 Uiso 0.5 1 calc R U P C 1
C45 C 0.3110(7) 0.74637(15) 0.4791(6) 0.0393(18) Uani 0.5 1 d . . P C 1
H45 H 0.342164 0.752996 0.425423 0.047 Uiso 0.5 1 calc R U P C 1
C47 C 0.2312(6) 0.75115(14) 0.6293(5) 0.0320(16) Uani 0.5 1 d . . P C 1
H47 H 0.206667 0.761064 0.677301 0.038 Uiso 0.5 1 calc R U P C 1
C48 C 0.2255(6) 0.72747(13) 0.6393(5) 0.0296(16) Uani 0.5 1 d . . P C 1
H48 H 0.199779 0.721010 0.695520 0.036 Uiso 0.5 1 calc R U P C 1
C49 C 0.3560(6) 0.79672(13) 0.5911(6) 0.0341(16) Uani 0.5 1 d . . P D 1
H49A H 0.430312 0.792180 0.574341 0.041 Uiso 0.5 1 calc R U P D 1
H49B H 0.349616 0.794053 0.659646 0.041 Uiso 0.5 1 calc R U P D 1
C44' C 0.3430(6) 0.72373(14) 0.6077(5) 0.0336(17) Uani 0.5 1 d . . P C 2
H44' H 0.399346 0.715166 0.640945 0.040 Uiso 0.5 1 calc R U P C 2
C45' C 0.3500(6) 0.74771(13) 0.6053(5) 0.0310(16) Uani 0.5 1 d . . P C 2
H45' H 0.406798 0.755519 0.641154 0.037 Uiso 0.5 1 calc R U P C 2
C47' C 0.1865(6) 0.74878(13) 0.5010(5) 0.0288(15) Uani 0.5 1 d . . P C 2
H47' H 0.132952 0.757314 0.464272 0.035 Uiso 0.5 1 calc R U P C 2
C48' C 0.1791(6) 0.72476(12) 0.5061(5) 0.0286(15) Uani 0.5 1 d . . P C 2
H48' H 0.121920 0.716750 0.471544 0.034 Uiso 0.5 1 calc R U P C 2
C49' C 0.2456(9) 0.79925(17) 0.5977(7) 0.051(2) Uani 0.5 1 d . . P D 2
H49C H 0.285313 0.796464 0.659562 0.061 Uiso 0.5 1 calc R U P D 2
H49D H 0.166453 0.797462 0.606352 0.061 Uiso 0.5 1 calc R U P D 2
C50 C 0.3344(6) 0.82158(8) 0.5669(4) 0.0434(16) Uani 0.6 1 d DG U P D 1
C51 C 0.3484(6) 0.83055(10) 0.4773(4) 0.0527(19) Uani 0.6 1 d DG U P D 1
H51 H 0.374013 0.820840 0.429159 0.063 Uiso 0.6 1 calc R U P D 1
C52 C 0.3248(7) 0.85371(11) 0.4582(4) 0.047(3) Uani 0.6 1 d DG U P D 1
H52 H 0.334290 0.859838 0.396944 0.056 Uiso 0.6 1 calc R U P D 1
C53 C 0.2873(6) 0.86791(8) 0.5287(6) 0.037(2) Uani 0.6 1 d DG U P D 1
H53 H 0.271127 0.883747 0.515582 0.044 Uiso 0.6 1 calc R U P D 1
N6 N 0.2733(7) 0.85895(11) 0.6183(5) 0.042(2) Uani 0.6 1 d DG U P D 1
C54 C 0.2969(7) 0.83579(11) 0.6374(4) 0.055(3) Uani 0.6 1 d DG U P D 1
H54 H 0.287409 0.829660 0.698651 0.065 Uiso 0.6 1 calc R U P D 1
C50' C 0.2672(10) 0.82331(16) 0.5667(6) 0.040(2) Uani 0.4 1 d D U P D 2
C51' C 0.2827(11) 0.82843(19) 0.4727(6) 0.052(3) Uani 0.4 1 d D U P D 2
H51' H 0.281084 0.816458 0.426501 0.062 Uiso 0.4 1 calc R U P D 2
C52' C 0.3004(18) 0.8512(2) 0.4471(10) 0.061(4) Uani 0.4 1 d D U P D 2
H52' H 0.303447 0.855072 0.382132 0.073 Uiso 0.4 1 calc R U P D 2
C53' C 0.3138(18) 0.8685(2) 0.5149(12) 0.065(4) Uani 0.4 1 d D U P D 2
H53' H 0.332934 0.883720 0.496568 0.078 Uiso 0.4 1 calc R U P D 2
N6' N 0.2996(16) 0.8636(2) 0.6088(11) 0.062(4) Uani 0.4 1 d D U P D 2
C54' C 0.2824(14) 0.8408(2) 0.6323(7) 0.039(3) Uani 0.4 1 d D U P D 2
H54' H 0.281030 0.836851 0.697439 0.047 Uiso 0.4 1 calc R U P D 2
C55 C 0.1028(3) 0.55787(7) 0.6032(2) 0.0324(8) Uani 1 1 d D . . . .
H55A H 0.045619 0.564774 0.559605 0.039 Uiso 0.6 1 calc R U P E 1
H55B H 0.100703 0.540884 0.593048 0.039 Uiso 0.6 1 calc R U P E 1
H55C H 0.106505 0.540934 0.614534 0.039 Uiso 0.4 1 calc R U P F 2
H55D H 0.046363 0.560847 0.551731 0.039 Uiso 0.4 1 calc R U P F 2
C56 C 0.0715(10) 0.56262(17) 0.7051(5) 0.035(2) Uani 0.6 1 d D U P G 1
H56A H 0.138543 0.562837 0.747773 0.042 Uiso 0.6 1 calc R U P G 1
H56B H 0.036630 0.578074 0.707961 0.042 Uiso 0.6 1 calc R U P G 1
C57 C -0.0050(6) 0.54471(13) 0.7384(5) 0.0374(15) Uani 0.6 1 d D U P G 1
H57A H 0.023280 0.529195 0.722557 0.045 Uiso 0.6 1 calc R U P G 1
H57B H -0.076830 0.546663 0.703408 0.045 Uiso 0.6 1 calc R U P G 1
C58 C -0.0230(6) 0.54550(13) 0.8494(6) 0.0513(19) Uani 0.6 1 d D U P G 1
H58A H 0.047756 0.542867 0.885299 0.062 Uiso 0.6 1 calc R U P G 1
H58B H -0.073662 0.532934 0.865718 0.062 Uiso 0.6 1 calc R U P G 1
Cl2 Cl -0.07650(16) 0.57206(4) 0.88148(14) 0.0532(5) Uani 0.6 1 d D U P G 1
C56' C 0.0720(15) 0.5704(2) 0.6943(8) 0.044(4) Uani 0.4 1 d D U P G 2
H56C H 0.139298 0.571718 0.736354 0.053 Uiso 0.4 1 calc R U P G 2
H56D H 0.049697 0.586429 0.676455 0.053 Uiso 0.4 1 calc R U P G 2
C57' C -0.0152(10) 0.5605(2) 0.7513(9) 0.061(3) Uani 0.4 1 d D U P G 2
H57C H -0.079881 0.556650 0.708951 0.074 Uiso 0.4 1 calc R U P G 2
H57D H -0.037739 0.572207 0.797458 0.074 Uiso 0.4 1 calc R U P G 2
C58' C 0.0262(11) 0.5377(2) 0.8066(11) 0.074(4) Uani 0.4 1 d D U P G 2
H58C H 0.098104 0.540806 0.839745 0.089 Uiso 0.4 1 calc R U P G 2
H58D H 0.036011 0.525056 0.760429 0.089 Uiso 0.4 1 calc R U P G 2
Cl2' Cl -0.0651(3) 0.52874(7) 0.8880(2) 0.0649(9) Uani 0.4 1 d D U P G 2
C59 C 0.3046(3) 0.55581(7) 0.6380(2) 0.0293(8) Uani 1 1 d . . . . .
C60 C 0.3032(3) 0.53665(8) 0.6943(3) 0.0401(10) Uani 1 1 d . . . . .
H60 H 0.241432 0.527099 0.703210 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4091(4) 0.53343(9) 0.7372(3) 0.0469(11) Uani 1 1 d . . . . .
H61 H 0.431428 0.521308 0.779434 0.056 Uiso 1 1 calc R U . . .
C62 C 0.4735(3) 0.55081(8) 0.7070(3) 0.0398(10) Uani 1 1 d . . . . .
C63 C 0.5937(3) 0.55638(8) 0.7319(3) 0.0410(10) Uani 1 1 d D . . . .
C64 C 0.6124(3) 0.58257(9) 0.7372(3) 0.0456(11) Uani 1 1 d . . . . .
C65 C 0.5319(3) 0.59699(10) 0.7707(3) 0.0486(11) Uani 1 1 d . U . . .
H65 H 0.466879 0.590394 0.792363 0.058 Uiso 1 1 calc R U . . .
C66 C 0.5456(4) 0.62063(11) 0.7728(3) 0.0550(13) Uani 1 1 d . U . . .
H66 H 0.488972 0.630157 0.794548 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6426(4) 0.63107(9) 0.7431(3) 0.0490(11) Uani 1 1 d . . . . .
C68 C 0.7253(4) 0.61643(9) 0.7161(3) 0.0482(11) Uani 1 1 d . . . . .
H68 H 0.793274 0.622776 0.699789 0.058 Uiso 1 1 calc R U . . .
C69 C 0.7097(3) 0.59300(9) 0.7129(3) 0.0432(10) Uani 1 1 d . . . . .
H69 H 0.767285 0.583419 0.693394 0.052 Uiso 1 1 calc R U . . .
C70 C 0.6524(4) 0.65562(11) 0.7377(3) 0.0535(13) Uani 1 1 d . . . . .
C71 C 0.6545(4) 0.67611(10) 0.7298(3) 0.0503(12) Uani 1 1 d . . . . .
C72 C 0.6518(3) 0.70121(10) 0.7171(3) 0.0496(12) Uani 1 1 d . . . . .
C75 C 0.6404(4) 0.74912(8) 0.6930(3) 0.0471(11) Uani 1 1 d D . . . .
C73 C 0.6711(7) 0.70937(15) 0.6267(6) 0.0522(19) Uani 0.6 1 d . . P H 1
H73 H 0.686698 0.699170 0.576544 0.063 Uiso 0.6 1 calc R U P H 1
C74 C 0.6663(6) 0.73300(14) 0.6144(5) 0.0470(18) Uani 0.6 1 d . . P H 1
H74 H 0.679853 0.739311 0.554200 0.056 Uiso 0.6 1 calc R U P H 1
C76 C 0.6167(6) 0.73798(14) 0.7753(5) 0.0428(16) Uani 0.6 1 d . . P H 1
H76 H 0.596109 0.747191 0.826956 0.051 Uiso 0.6 1 calc R U P H 1
C77 C 0.6210(6) 0.71426(14) 0.7873(6) 0.0463(17) Uani 0.6 1 d . . P H 1
H77 H 0.601993 0.707419 0.845085 0.056 Uiso 0.6 1 calc R U P H 1
C73' C 0.5726(7) 0.7146(2) 0.6611(6) 0.039(3) Uani 0.4 1 d . . P H 2
H73' H 0.517537 0.705833 0.626982 0.047 Uiso 0.4 1 calc R U P H 2
C74' C 0.5656(7) 0.7380(2) 0.6503(6) 0.039(3) Uani 0.4 1 d . . P H 2
H74' H 0.508240 0.745234 0.613123 0.046 Uiso 0.4 1 calc R U P H 2
C76' C 0.7284(7) 0.7424(2) 0.7551(6) 0.037(2) Uani 0.4 1 d . . P H 2
H76' H 0.777932 0.752849 0.786709 0.045 Uiso 0.4 1 calc R U P H 2
C77' C 0.7338(7) 0.7187(2) 0.7644(7) 0.039(2) Uani 0.4 1 d . . P H 2
H77' H 0.792788 0.712508 0.803195 0.047 Uiso 0.4 1 calc R U P H 2
O3 O 0.6289(11) 0.77197(10) 0.6662(6) 0.044(2) Uani 0.6 1 d D U P H 1
C78 C 0.6169(7) 0.78655(13) 0.7429(6) 0.0510(18) Uani 0.6 1 d D U P H 1
H78A H 0.677385 0.784104 0.791392 0.061 Uiso 0.6 1 calc R U P H 1
H78B H 0.546779 0.783430 0.771788 0.061 Uiso 0.6 1 calc R U P H 1
C79 C 0.6190(8) 0.81112(13) 0.7058(5) 0.0478(17) Uani 0.6 1 d D U P H 1
C80 C 0.6689(10) 0.81665(19) 0.6217(6) 0.068(2) Uani 0.6 1 d D U P H 1
H80 H 0.703577 0.804569 0.589025 0.081 Uiso 0.6 1 calc R U P H 1
C81 C 0.6699(10) 0.8380(2) 0.5854(6) 0.059(2) Uani 0.6 1 d D U P H 1
H81 H 0.704432 0.841302 0.528584 0.070 Uiso 0.6 1 calc R U P H 1
C82 C 0.6187(11) 0.85507(18) 0.6341(9) 0.060(3) Uani 0.6 1 d D U P H 1
H82 H 0.617680 0.870375 0.609225 0.072 Uiso 0.6 1 calc R U P H 1
N7 N 0.5676(6) 0.85100(13) 0.7193(8) 0.057(2) Uani 0.6 1 d D U P H 1
C83 C 0.5741(8) 0.82881(13) 0.7533(6) 0.053(2) Uani 0.6 1 d D U P H 1
H83 H 0.545726 0.825642 0.812991 0.063 Uiso 0.6 1 calc R U P H 1
O3' O 0.6379(17) 0.77429(11) 0.6895(10) 0.045(4) Uani 0.4 1 d D U P H 2
C78' C 0.7114(8) 0.79065(16) 0.7286(7) 0.045(2) Uani 0.4 1 d D U P H 2
H78C H 0.783907 0.788089 0.703044 0.054 Uiso 0.4 1 calc R U P H 2
H78D H 0.719319 0.788309 0.797962 0.054 Uiso 0.4 1 calc R U P H 2
C79' C 0.6762(10) 0.81527(17) 0.7087(7) 0.052(3) Uani 0.4 1 d D U P H 2
C80' C 0.7044(11) 0.8281(3) 0.6289(8) 0.061(3) Uani 0.4 1 d D U P H 2
H80' H 0.751302 0.821145 0.585931 0.074 Uiso 0.4 1 calc R U P H 2
C81' C 0.6680(15) 0.8496(3) 0.6113(11) 0.068(4) Uani 0.4 1 d D U P H 2
H81' H 0.684110 0.857615 0.555190 0.082 Uiso 0.4 1 calc R U P H 2
C82' C 0.6059(17) 0.8597(2) 0.6785(14) 0.076(4) Uani 0.4 1 d D U P H 2
H82' H 0.571638 0.874116 0.664053 0.091 Uiso 0.4 1 calc R U P H 2
N7' N 0.5906(11) 0.8495(2) 0.7679(10) 0.069(3) Uani 0.4 1 d D U P H 2
C83' C 0.6271(12) 0.82723(19) 0.7776(8) 0.059(3) Uani 0.4 1 d D U P H 2
H83' H 0.617669 0.819579 0.835946 0.070 Uiso 0.4 1 calc R U P H 2
C84 C 0.6287(10) 0.54297(18) 0.8243(5) 0.032(2) Uani 0.6 1 d D U P I 1
H84A H 0.614174 0.526249 0.814004 0.038 Uiso 0.6 1 calc R U P I 1
H84B H 0.708514 0.544885 0.837395 0.038 Uiso 0.6 1 calc R U P I 1
C85 C 0.5697(7) 0.55097(14) 0.9118(5) 0.0342(17) Uani 0.6 1 d D U P I 1
H85A H 0.584362 0.567671 0.922541 0.041 Uiso 0.6 1 calc R U P I 1
H85B H 0.489853 0.549049 0.899039 0.041 Uiso 0.6 1 calc R U P I 1
C86 C 0.6050(6) 0.53760(14) 1.0013(5) 0.0342(16) Uani 0.6 1 d D U P I 1
H86A H 0.552473 0.540978 1.050009 0.041 Uiso 0.6 1 calc R U P I 1
H86B H 0.600219 0.520811 0.987157 0.041 Uiso 0.6 1 calc R U P I 1
C87 C 0.7183(9) 0.54278(12) 1.0423(12) 0.0432(11) Uani 0.6 1 d D U P I 1
H87A H 0.771972 0.540139 0.993853 0.052 Uiso 0.6 1 calc R U P I 1
H87B H 0.736484 0.532294 1.096300 0.052 Uiso 0.6 1 calc R U P I 1
Cl3 Cl 0.7255(2) 0.57254(4) 1.08165(15) 0.0449(5) Uani 0.6 1 d D U P I 1
C84' C 0.6333(17) 0.5505(4) 0.8344(5) 0.061(6) Uani 0.4 1 d D U P I 2
H84C H 0.713190 0.553219 0.840681 0.073 Uiso 0.4 1 calc R U P I 2
H84D H 0.621568 0.533688 0.843893 0.073 Uiso 0.4 1 calc R U P I 2
C85' C 0.5815(14) 0.5635(3) 0.9161(9) 0.071(4) Uani 0.4 1 d D U P I 2
H85C H 0.616694 0.578839 0.924668 0.085 Uiso 0.4 1 calc R U P I 2
H85D H 0.502766 0.565979 0.899539 0.085 Uiso 0.4 1 calc R U P I 2
C86' C 0.5947(10) 0.5499(3) 1.0086(8) 0.073(4) Uani 0.4 1 d D U P I 2
H86C H 0.562131 0.559154 1.058749 0.088 Uiso 0.4 1 calc R U P I 2
H86D H 0.552175 0.535375 1.001176 0.088 Uiso 0.4 1 calc R U P I 2
C87' C 0.7101(13) 0.54390(15) 1.0411(19) 0.0432(11) Uani 0.4 1 d D U P I 2
H87C H 0.744332 0.534596 0.992119 0.052 Uiso 0.4 1 calc R U P I 2
H87D H 0.710390 0.534588 1.099865 0.052 Uiso 0.4 1 calc R U P I 2
Cl3' Cl 0.7863(5) 0.57036(7) 1.0627(3) 0.0714(12) Uani 0.4 1 d D U P I 2
C88 C 0.6622(3) 0.54579(8) 0.6562(3) 0.0387(10) Uani 1 1 d . . . . .
C89 C 0.7307(4) 0.52737(9) 0.6593(3) 0.0483(11) Uani 1 1 d . . . . .
H89 H 0.746264 0.517550 0.712263 0.058 Uiso 1 1 calc R U . . .
C90 C 0.7751(4) 0.52530(8) 0.5700(3) 0.0434(10) Uani 1 1 d . . . . .
H90 H 0.825953 0.513889 0.552322 0.052 Uiso 1 1 calc R U . . .
C91 C 0.7320(3) 0.54259(7) 0.5135(3) 0.0351(9) Uani 1 1 d . . . . .
C92 C 0.7559(3) 0.55027(7) 0.4142(3) 0.0321(8) Uani 1 1 d . . . . .
C93 C 0.7915(3) 0.57601(7) 0.4150(3) 0.0314(8) Uani 1 1 d . . . . .
C94 C 0.8444(3) 0.58581(7) 0.4951(3) 0.0353(9) Uani 1 1 d . . . . .
H94 H 0.861208 0.576295 0.548745 0.042 Uiso 1 1 calc R U . . .
C95 C 0.8729(3) 0.60890(8) 0.4988(3) 0.0376(9) Uani 1 1 d . . . . .
H95 H 0.909037 0.615137 0.554331 0.045 Uiso 1 1 calc R U . . .
C96 C 0.8485(3) 0.62320(8) 0.4201(3) 0.0365(9) Uani 1 1 d . . . . .
C97 C 0.8016(3) 0.61308(7) 0.3369(3) 0.0373(9) Uani 1 1 d . . . . .
H97 H 0.788640 0.622284 0.281777 0.045 Uiso 1 1 calc R U . . .
C98 C 0.7742(3) 0.58994(7) 0.3349(3) 0.0338(8) Uani 1 1 d . . . . .
H98 H 0.742996 0.583338 0.278100 0.041 Uiso 1 1 calc R U . . .
C99 C 0.8654(3) 0.64783(8) 0.4243(3) 0.0399(9) Uani 1 1 d . . . . .
C100 C 0.8710(3) 0.66852(8) 0.4271(3) 0.0378(9) Uani 1 1 d . . . . .
C101 C 0.8779(3) 0.69343(7) 0.4284(3) 0.0340(8) Uani 1 1 d . U . . .
C104 C 0.8924(3) 0.74176(7) 0.4319(3) 0.0356(8) Uani 1 1 d . U . . .
C102 C 0.8457(6) 0.70768(12) 0.5089(5) 0.0295(14) Uani 0.5 1 d D U P J 1
H102 H 0.819326 0.699746 0.561694 0.035 Uiso 0.5 1 calc R U P J 1
C103 C 0.8507(6) 0.73127(12) 0.5136(5) 0.0305(15) Uani 0.5 1 d D U P J 1
H103 H 0.828517 0.739903 0.566278 0.037 Uiso 0.5 1 calc R U P J 1
C105 C 0.9142(6) 0.73242(11) 0.3533(5) 0.0290(14) Uani 0.5 1 d D U P J 1
H105 H 0.931854 0.741297 0.299831 0.035 Uiso 0.5 1 calc R U P J 1
C106 C 0.9102(6) 0.70825(12) 0.3519(5) 0.0287(14) Uani 0.5 1 d D U P J 1
H106 H 0.930502 0.700791 0.295714 0.034 Uiso 0.5 1 calc R U P J 1
O4 O 0.9184(9) 0.76536(12) 0.4469(7) 0.048(3) Uani 0.5 1 d D U P J 1
C107 C 0.8378(6) 0.77777(12) 0.3936(6) 0.0368(17) Uani 0.5 1 d D U P J 1
H10A H 0.763772 0.774514 0.414889 0.044 Uiso 0.5 1 calc R U P J 1
H10B H 0.839475 0.774267 0.325264 0.044 Uiso 0.5 1 calc R U P J 1
C108 C 0.8723(8) 0.80251(12) 0.4151(5) 0.0384(18) Uani 0.5 1 d D U P J 1
C109 C 0.9295(8) 0.80740(13) 0.5026(5) 0.048(2) Uani 0.5 1 d D U P J 1
H109 H 0.943029 0.795512 0.548257 0.057 Uiso 0.5 1 calc R U P J 1
C110 C 0.9654(11) 0.82993(14) 0.5205(6) 0.052(2) Uani 0.5 1 d D U P J 1
H110 H 1.004318 0.833903 0.578246 0.063 Uiso 0.5 1 calc R U P J 1
C111 C 0.9423(13) 0.84634(16) 0.4509(8) 0.048(3) Uani 0.5 1 d D U P J 1
H111 H 0.962978 0.861951 0.463871 0.058 Uiso 0.5 1 calc R U P J 1
N8 N 0.8930(7) 0.84158(12) 0.3671(5) 0.0426(17) Uani 0.5 1 d D U P J 1
C112 C 0.8621(10) 0.81978(14) 0.3501(7) 0.038(3) Uani 0.5 1 d D U P J 1
H112 H 0.831035 0.816092 0.288868 0.045 Uiso 0.5 1 calc R U P J 1
C202 C 0.9691(6) 0.70217(11) 0.4782(5) 0.0306(15) Uani 0.5 1 d D U P J 2
H202 H 1.022884 0.692479 0.508995 0.037 Uiso 0.5 1 calc R U P J 2
C203 C 0.9762(6) 0.72611(12) 0.4799(5) 0.0315(15) Uani 0.5 1 d D U P J 2
H203 H 1.037524 0.732996 0.513269 0.038 Uiso 0.5 1 calc R U P J 2
C205 C 0.8100(6) 0.72915(12) 0.3813(5) 0.0297(14) Uani 0.5 1 d D U P J 2
H205 H 0.755561 0.737637 0.345369 0.036 Uiso 0.5 1 calc R U P J 2
C206 C 0.8028(6) 0.70490(11) 0.3801(5) 0.0306(15) Uani 0.5 1 d D U P J 2
H206 H 0.745067 0.697171 0.345212 0.037 Uiso 0.5 1 calc R U P J 2
O4' O 0.8915(9) 0.76499(11) 0.4369(6) 0.037(2) Uani 0.5 1 d D U P J 2
C207 C 0.9262(6) 0.78092(11) 0.3689(5) 0.0320(15) Uani 0.5 1 d D U P J 2
H20E H 0.875065 0.780306 0.312179 0.038 Uiso 0.5 1 calc R U P J 2
H20F H 0.999531 0.776318 0.349590 0.038 Uiso 0.5 1 calc R U P J 2
C208 C 0.9314(7) 0.80537(11) 0.4059(5) 0.0316(16) Uani 0.5 1 d D U P J 2
C209 C 1.0215(6) 0.81282(12) 0.4659(6) 0.0371(16) Uani 0.5 1 d D U P J 2
H209 H 1.080461 0.802550 0.481562 0.045 Uiso 0.5 1 calc R U P J 2
C210 C 1.0227(8) 0.83525(14) 0.5017(6) 0.043(2) Uani 0.5 1 d D U P J 2
H210 H 1.081815 0.840633 0.542324 0.051 Uiso 0.5 1 calc R U P J 2
C211 C 0.9350(12) 0.84950(15) 0.4762(10) 0.047(3) Uani 0.5 1 d D U P J 2
H211 H 0.933808 0.864611 0.502835 0.056 Uiso 0.5 1 calc R U P J 2
N8' N 0.8525(7) 0.84324(12) 0.4166(7) 0.052(2) Uani 0.5 1 d D U P J 2
C212 C 0.8538(9) 0.82165(12) 0.3828(9) 0.043(3) Uani 0.5 1 d D U P J 2
H212 H 0.795725 0.817268 0.339013 0.052 Uiso 0.5 1 calc R U P J 2
C113 C 0.8503(3) 0.53486(8) 0.3804(3) 0.0366(9) Uani 1 1 d . . . . .
H11A H 0.911303 0.535113 0.429456 0.044 Uiso 1 1 calc R U . . .
H11B H 0.823867 0.518666 0.374505 0.044 Uiso 1 1 calc R U . . .
C114 C 0.8939(3) 0.54230(8) 0.2861(3) 0.0374(9) Uani 1 1 d . . . . .
H11C H 0.831981 0.547341 0.242808 0.045 Uiso 1 1 calc R U . . .
H11D H 0.943588 0.555707 0.296815 0.045 Uiso 1 1 calc R U . . .
C115 C 0.9553(3) 0.52281(7) 0.2395(3) 0.0343(8) Uani 1 1 d . . . . .
H11E H 1.016855 0.517565 0.282734 0.041 Uiso 1 1 calc R U . . .
H11F H 0.905501 0.509483 0.227123 0.041 Uiso 1 1 calc R U . . .
C116 C 0.9985(4) 0.53105(8) 0.1477(3) 0.0427(10) Uani 1 1 d . . . . .
H11G H 1.045823 0.544770 0.160148 0.051 Uiso 1 1 calc R U . . .
H11H H 0.936426 0.535861 0.104108 0.051 Uiso 1 1 calc R U . . .
N1A N 0.5221(3) 0.60075(7) 0.5017(2) 0.0425(8) Uani 1 1 d D . . . .
C1A C 0.5382(4) 0.61999(8) 0.5027(3) 0.0399(9) Uani 1 1 d D . . . .
C2A C 0.5598(6) 0.64468(8) 0.5036(4) 0.0774(19) Uani 1 1 d D . . . .
H2AA H 0.600227 0.648832 0.448331 0.116 Uiso 1 1 calc R U . . .
H2AB H 0.603426 0.648756 0.561470 0.116 Uiso 1 1 calc R U . . .
H2AC H 0.490391 0.653173 0.501593 0.116 Uiso 1 1 calc R U . . .
N1B N 0.3158(13) 0.5161(3) -0.0387(12) 0.094(5) Uani 0.875 1 d D U P K 1
C1B C 0.3763(5) 0.50196(10) -0.0201(4) 0.0520(14) Uani 0.875 1 d D U P K 1
C2B C 0.4466(5) 0.48194(8) -0.0134(4) 0.0446(13) Uani 0.875 1 d D U P K 1
H2BA H 0.488115 0.481983 0.047989 0.067 Uiso 0.875 1 calc R U P K 1
H2BB H 0.497479 0.482385 -0.064240 0.067 Uiso 0.875 1 calc R U P K 1
H2BC H 0.402224 0.467817 -0.019222 0.067 Uiso 0.875 1 calc R U P K 1
C1B' C 0.3997(17) 0.4874(5) -0.025(4) 0.065(10) Uani 0.125 1 d D U P L 2
H1B3 H 0.373043 0.475367 0.017529 0.078 Uiso 0.125 1 calc R U P L 2
H1B4 H 0.394676 0.481336 -0.090911 0.078 Uiso 0.125 1 calc R U P L 2
Cl1B Cl 0.5373(9) 0.49562(19) 0.0094(8) 0.065(3) Uani 0.125 1 d D U P L 2
Cl2B Cl 0.322(2) 0.5136(6) -0.017(2) 0.078(7) Uani 0.125 1 d D U P L 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 1.364(5) . ?
C1 N1 1.365(5) . ?
C1 C5 1.531(5) . ?
O1 C20 1.337(7) . ?
O1 C17 1.362(4) . ?
O1 C20' 1.481(8) . ?
N1 C4 1.381(5) . ?
Cl1 C29 1.796(4) . ?
C2 C3 1.417(6) . ?
O2 C49' 1.301(10) . ?
O2 C46 1.363(5) . ?
O2 C49 1.419(8) . ?
N2 C30 1.368(4) . ?
N2 C33 1.381(4) . ?
Cl4 C116 1.778(5) . ?
N3 C59 1.372(5) . ?
N3 C62 1.377(5) . ?
C3 C4 1.367(6) . ?
N4 C91 1.367(5) . ?
N4 C88 1.378(5) . ?
C4 C92 1.518(6) . ?
C5 C30 1.517(5) . ?
C5 C6 1.537(5) . ?
C5 C26 1.558(5) . ?
C6 C7 1.390(5) . ?
C6 C11 1.401(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.400(6) . ?
C9 C10 1.389(5) . ?
C9 C12 1.442(5) . ?
C10 C11 1.380(5) . ?
C12 C13 1.200(5) . ?
C13 C14 1.445(5) . ?
C14 C15 1.342(9) . ?
C14 C15' 1.376(9) . ?
C14 C19 1.390(8) . ?
C14 C19' 1.460(9) . ?
C17 C16' 1.304(9) . ?
C17 C18 1.400(8) . ?
C17 C18' 1.429(8) . ?
C17 C16 1.449(8) . ?
C15 C16 1.376(10) . ?
C18 C19 1.385(11) . ?
C15' C16' 1.385(11) . ?
C18' C19' 1.397(10) . ?
C20 C21 1.488(8) . ?
C21 C25 1.380(8) . ?
C21 C22 1.389(9) . ?
C22 C23 1.373(8) . ?
C23 C24 1.379(11) . ?
C24 N5 1.331(10) . ?
N5 C25 1.330(9) . ?
C20' C21' 1.485(8) . ?
C21' C25' 1.379(9) . ?
C21' C22' 1.387(9) . ?
C22' C23' 1.374(8) . ?
C23' C24' 1.379(11) . ?
C24' N5' 1.331(10) . ?
N5' C25' 1.329(8) . ?
C26 C27 1.524(5) . ?
C27 C28 1.538(5) . ?
C28 C29 1.511(5) . ?
C30 C31 1.364(5) . ?
C31 C32 1.420(5) . ?
C32 C33 1.366(5) . ?
C33 C34 1.523(5) . ?
C34 C59 1.520(5) . ?
C34 C55 1.541(5) . ?
C34 C35 1.542(5) . ?
C35 C40 1.391(5) . ?
C35 C36 1.403(5) . ?
C36 C37 1.373(5) . ?
C37 C38 1.390(5) . ?
C38 C39 1.393(6) . ?
C38 C41 1.440(6) . ?
C39 C40 1.380(6) . ?
C41 C42 1.195(6) . ?
C42 C43 1.439(6) . ?
C43 C44' 1.347(9) . ?
C43 C44 1.364(9) . ?
C43 C48' 1.431(8) . ?
C43 C48 1.455(8) . ?
C46 C47 1.372(8) . ?
C46 C45 1.387(9) . ?
C46 C45' 1.402(9) . ?
C46 C47' 1.394(8) . ?
C44 C45 1.388(12) . ?
C47 C48 1.375(11) . ?
C49 C50 1.494(9) . ?
C44' C45' 1.386(11) . ?
C47' C48' 1.390(10) . ?
C49' C50' 1.483(13) . ?
C50 C51 1.3900 . ?
C50 C54 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 N6 1.3900 . ?
N6 C54 1.3900 . ?
C50' C54' 1.375(6) . ?
C50' C51' 1.388(6) . ?
C51' C52' 1.383(7) . ?
C52' C53' 1.386(7) . ?
C53' N6' 1.381(7) . ?
N6' C54' 1.379(6) . ?
C55 C56 1.539(6) . ?
C55 C56' 1.546(7) . ?
C56 C57 1.490(9) . ?
C57 C58 1.600(9) . ?
C58 Cl2 1.737(8) . ?
C56' C57' 1.491(10) . ?
C57' C58' 1.598(11) . ?
C58' Cl2' 1.732(10) . ?
C59 C60 1.363(5) . ?
C60 C61 1.412(6) . ?
C61 C62 1.359(6) . ?
C62 C63 1.527(6) . ?
C63 C88 1.526(6) . ?
C63 C64 1.529(7) . ?
C63 C84' 1.541(7) . ?
C63 C84 1.559(6) . ?
C64 C65 1.394(6) . ?
C64 C69 1.396(6) . ?
C65 C66 1.373(8) . ?
C66 C67 1.418(7) . ?
C67 C68 1.390(6) . ?
C67 C70 1.423(8) . ?
C68 C69 1.365(7) . ?
C70 C71 1.187(7) . ?
C71 C72 1.459(8) . ?
C72 C77 1.320(9) . ?
C72 C73 1.397(10) . ?
C72 C73' 1.440(12) . ?
C72 C77' 1.547(12) . ?
C75 C74' 1.246(11) . ?
C75 O3 1.376(6) . ?
C75 C76 1.377(8) . ?
C75 C76' 1.405(11) . ?
C75 O3' 1.453(6) . ?
C75 C74 1.498(9) . ?
C73 C74 1.375(11) . ?
C76 C77 1.379(11) . ?
C73' C74' 1.360(16) . ?
C76' C77' 1.373(16) . ?
O3 C78 1.387(11) . ?
C78 C79 1.511(10) . ?
C79 C83 1.357(10) . ?
C79 C80 1.407(11) . ?
C80 C81 1.336(13) . ?
C81 C82 1.373(15) . ?
C82 N7 1.411(14) . ?
N7 C83 1.368(10) . ?
O3' C78' 1.396(12) . ?
C78' C79' 1.506(10) . ?
C79' C83' 1.364(11) . ?
C79' C80' 1.409(12) . ?
C80' C81' 1.338(14) . ?
C81' C82' 1.379(16) . ?
C82' N7' 1.418(15) . ?
N7' C83' 1.363(11) . ?
C84 C85 1.542(9) . ?
C85 C86 1.524(8) . ?
C86 C87 1.501(9) . ?
C87 Cl3 1.805(7) . ?
C84' C85' 1.545(10) . ?
C85' C86' 1.524(10) . ?
C86' C87' 1.502(10) . ?
C87' Cl3' 1.805(8) . ?
C88 C89 1.353(6) . ?
C89 C90 1.410(6) . ?
C90 C91 1.365(6) . ?
C91 C92 1.520(5) . ?
C92 C93 1.547(6) . ?
C92 C113 1.556(5) . ?
C93 C94 1.392(6) . ?
C93 C98 1.395(5) . ?
C94 C95 1.377(6) . ?
C95 C96 1.404(6) . ?
C96 C97 1.406(6) . ?
C96 C99 1.436(6) . ?
C97 C98 1.376(6) . ?
C99 C100 1.196(6) . ?
C100 C101 1.439(6) . ?
C101 C206 1.295(8) . ?
C101 C202 1.380(8) . ?
C101 C106 1.454(8) . ?
C101 C102 1.477(8) . ?
C104 C105 1.279(8) . ?
C104 O4' 1.341(7) . ?
C104 C205 1.406(8) . ?
C104 O4 1.411(8) . ?
C104 C103 1.426(7) . ?
C104 C203 1.499(8) . ?
C102 C103 1.363(8) . ?
C105 C106 1.395(8) . ?
O4 C107 1.403(9) . ?
C107 C108 1.514(9) . ?
C108 C112 1.357(9) . ?
C108 C109 1.415(10) . ?
C109 C110 1.390(10) . ?
C110 C111 1.383(11) . ?
C111 N8 1.328(9) . ?
N8 C112 1.331(9) . ?
C202 C203 1.383(8) . ?
C205 C206 1.401(8) . ?
O4' C207 1.414(8) . ?
C207 C208 1.503(8) . ?
C208 C212 1.362(9) . ?
C208 C209 1.419(10) . ?
C209 C210 1.389(9) . ?
C210 C211 1.382(11) . ?
C211 N8' 1.328(10) . ?
N8' C212 1.334(9) . ?
C113 C114 1.529(5) . ?
C114 C115 1.523(5) . ?
C115 C116 1.510(6) . ?
N1A C1A 1.127(5) . ?
C1A C2A 1.448(6) . ?
N1B C1B 1.124(7) . ?
C1B C2B 1.441(7) . ?
C1B' Cl1B 1.792(15) . ?
C1B' Cl2B 1.793(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 107.5(3) . . ?
C2 C1 C5 130.8(3) . . ?
N1 C1 C5 121.6(3) . . ?
C20 O1 C17 119.2(4) . . ?
C17 O1 C20' 120.3(4) . . ?
C1 N1 C4 110.6(3) . . ?
C1 C2 C3 107.2(3) . . ?
C49' O2 C46 125.9(5) . . ?
C46 O2 C49 118.5(4) . . ?
C30 N2 C33 110.4(3) . . ?
C59 N3 C62 110.1(3) . . ?
C4 C3 C2 108.7(3) . . ?
C91 N4 C88 109.9(3) . . ?
C3 C4 N1 106.0(3) . . ?
C3 C4 C92 132.0(3) . . ?
N1 C4 C92 122.0(3) . . ?
C30 C5 C1 107.5(3) . . ?
C30 C5 C6 112.9(3) . . ?
C1 C5 C6 110.8(3) . . ?
C30 C5 C26 110.3(3) . . ?
C1 C5 C26 107.7(3) . . ?
C6 C5 C26 107.5(3) . . ?
C7 C6 C11 117.4(3) . . ?
C7 C6 C5 120.3(3) . . ?
C11 C6 C5 122.3(3) . . ?
C6 C7 C8 122.0(3) . . ?
C7 C8 C9 119.7(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C12 119.7(4) . . ?
C8 C9 C12 121.5(3) . . ?
C11 C10 C9 120.9(3) . . ?
C10 C11 C6 121.2(3) . . ?
C13 C12 C9 176.6(4) . . ?
C12 C13 C14 177.1(4) . . ?
C15 C14 C19 121.9(5) . . ?
C15 C14 C13 119.2(4) . . ?
C15' C14 C13 126.3(5) . . ?
C19 C14 C13 118.8(4) . . ?
C15' C14 C19' 114.7(5) . . ?
C13 C14 C19' 118.9(4) . . ?
C16' C17 O1 117.7(4) . . ?
O1 C17 C18 124.0(4) . . ?
C16' C17 C18' 123.7(5) . . ?
O1 C17 C18' 118.5(4) . . ?
O1 C17 C16 120.0(4) . . ?
C18 C17 C16 115.4(5) . . ?
C14 C15 C16 119.7(6) . . ?
C15 C16 C17 121.4(6) . . ?
C19 C18 C17 122.0(6) . . ?
C18 C19 C14 118.8(6) . . ?
C14 C15' C16' 123.3(7) . . ?
C17 C16' C15' 120.2(7) . . ?
C19' C18' C17 115.3(6) . . ?
C18' C19' C14 122.7(6) . . ?
O1 C20 C21 109.7(6) . . ?
C25 C21 C22 117.0(6) . . ?
C25 C21 C20 120.6(6) . . ?
C22 C21 C20 122.4(7) . . ?
C23 C22 C21 119.4(7) . . ?
C24 C23 C22 118.6(7) . . ?
N5 C24 C23 122.8(11) . . ?
C25 N5 C24 117.3(7) . . ?
N5 C25 C21 124.3(7) . . ?
O1 C20' C21' 110.0(6) . . ?
C25' C21' C22' 116.8(6) . . ?
C25' C21' C20' 119.7(6) . . ?
C22' C21' C20' 123.5(6) . . ?
C23' C22' C21' 119.4(7) . . ?
C24' C23' C22' 118.8(7) . . ?
N5' C24' C23' 122.7(11) . . ?
C25' N5' C24' 117.0(7) . . ?
N5' C25' C21' 124.8(7) . . ?
C27 C26 C5 114.8(3) . . ?
C26 C27 C28 111.4(3) . . ?
C29 C28 C27 114.0(3) . . ?
C28 C29 Cl1 111.7(3) . . ?
C31 C30 N2 107.3(3) . . ?
C31 C30 C5 130.9(3) . . ?
N2 C30 C5 121.7(3) . . ?
C30 C31 C32 107.7(3) . . ?
C33 C32 C31 108.0(3) . . ?
C32 C33 N2 106.6(3) . . ?
C32 C33 C34 132.2(3) . . ?
N2 C33 C34 121.2(3) . . ?
C33 C34 C59 108.6(3) . . ?
C33 C34 C55 108.9(3) . . ?
C59 C34 C55 109.1(3) . . ?
C33 C34 C35 108.4(3) . . ?
C59 C34 C35 112.7(3) . . ?
C55 C34 C35 109.0(3) . . ?
C40 C35 C36 117.7(3) . . ?
C40 C35 C34 122.9(3) . . ?
C36 C35 C34 119.5(3) . . ?
C37 C36 C35 120.8(3) . . ?
C36 C37 C38 121.1(3) . . ?
C37 C38 C39 118.4(4) . . ?
C37 C38 C41 121.1(4) . . ?
C39 C38 C41 120.5(4) . . ?
C40 C39 C38 120.4(4) . . ?
C39 C40 C35 121.4(4) . . ?
C42 C41 C38 177.7(4) . . ?
C41 C42 C43 177.6(4) . . ?
C44' C43 C48' 119.6(5) . . ?
C44' C43 C42 121.9(5) . . ?
C44 C43 C42 121.9(5) . . ?
C48' C43 C42 118.5(4) . . ?
C44 C43 C48 117.1(5) . . ?
C42 C43 C48 121.0(4) . . ?
O2 C46 C47 120.1(4) . . ?
O2 C46 C45 118.2(4) . . ?
C47 C46 C45 121.7(5) . . ?
O2 C46 C45' 124.4(4) . . ?
O2 C46 C47' 116.0(4) . . ?
C45' C46 C47' 119.7(5) . . ?
C43 C44 C45 122.6(7) . . ?
C46 C45 C44 118.6(7) . . ?
C46 C47 C48 119.5(6) . . ?
C47 C48 C43 120.4(6) . . ?
O2 C49 C50 105.9(6) . . ?
C43 C44' C45' 121.7(7) . . ?
C44' C45' C46 119.5(6) . . ?
C46 C47' C48' 120.1(6) . . ?
C47' C48' C43 119.2(6) . . ?
O2 C49' C50' 112.7(8) . . ?
C51 C50 C54 120.0 . . ?
C51 C50 C49 122.5(5) . . ?
C54 C50 C49 117.5(5) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 N6 120.0 . . ?
C53 N6 C54 120.0 . . ?
N6 C54 C50 120.0 . . ?
C54' C50' C51' 118.2(7) . . ?
C54' C50' C49' 120.3(8) . . ?
C51' C50' C49' 121.3(8) . . ?
C52' C51' C50' 119.0(7) . . ?
C51' C52' C53' 121.0(8) . . ?
N6' C53' C52' 120.4(8) . . ?
C54' N6' C53' 117.1(7) . . ?
C50' C54' N6' 123.6(7) . . ?
C56 C55 C34 117.7(5) . . ?
C34 C55 C56' 109.3(6) . . ?
C57 C56 C55 111.7(6) . . ?
C56 C57 C58 114.6(5) . . ?
C57 C58 Cl2 111.0(6) . . ?
C57' C56' C55 119.3(10) . . ?
C56' C57' C58' 111.4(8) . . ?
C57' C58' Cl2' 111.9(8) . . ?
C60 C59 N3 106.7(3) . . ?
C60 C59 C34 130.6(3) . . ?
N3 C59 C34 122.7(3) . . ?
C59 C60 C61 108.3(4) . . ?
C62 C61 C60 107.7(4) . . ?
C61 C62 N3 107.1(3) . . ?
C61 C62 C63 130.7(4) . . ?
N3 C62 C63 122.2(3) . . ?
C62 C63 C88 108.4(3) . . ?
C62 C63 C64 111.0(3) . . ?
C88 C63 C64 110.1(3) . . ?
C62 C63 C84' 114.6(9) . . ?
C88 C63 C84' 114.7(7) . . ?
C64 C63 C84' 97.6(9) . . ?
C62 C63 C84 107.6(6) . . ?
C88 C63 C84 104.8(5) . . ?
C64 C63 C84 114.5(5) . . ?
C65 C64 C69 117.2(5) . . ?
C65 C64 C63 120.0(4) . . ?
C69 C64 C63 122.7(4) . . ?
C66 C65 C64 120.8(4) . . ?
C65 C66 C67 121.2(4) . . ?
C68 C67 C66 117.5(5) . . ?
C68 C67 C70 121.6(5) . . ?
C66 C67 C70 120.9(4) . . ?
C69 C68 C67 120.5(4) . . ?
C68 C69 C64 122.6(4) . . ?
C71 C70 C67 175.8(5) . . ?
C70 C71 C72 177.0(5) . . ?
C77 C72 C73 124.7(7) . . ?
C77 C72 C71 118.6(5) . . ?
C73 C72 C71 116.3(5) . . ?
C73' C72 C71 127.5(6) . . ?
C73' C72 C77' 106.8(7) . . ?
C71 C72 C77' 125.7(5) . . ?
O3 C75 C76 131.0(7) . . ?
C74' C75 C76' 132.4(8) . . ?
C74' C75 O3' 119.0(9) . . ?
C76' C75 O3' 108.2(8) . . ?
O3 C75 C74 114.4(6) . . ?
C76 C75 C74 113.8(5) . . ?
C74 C73 C72 116.2(7) . . ?
C73 C74 C75 122.0(6) . . ?
C77 C76 C75 123.9(6) . . ?
C72 C77 C76 118.9(7) . . ?
C74' C73' C72 128.9(8) . . ?
C75 C74' C73' 114.7(8) . . ?
C77' C76' C75 111.5(8) . . ?
C76' C77' C72 125.4(8) . . ?
C75 O3 C78 112.3(7) . . ?
O3 C78 C79 107.0(6) . . ?
C83 C79 C80 117.3(7) . . ?
C83 C79 C78 121.1(7) . . ?
C80 C79 C78 121.6(7) . . ?
C81 C80 C79 123.3(9) . . ?
C80 C81 C82 116.9(8) . . ?
C81 C82 N7 123.3(8) . . ?
C83 N7 C82 116.0(7) . . ?
N7 C83 C79 123.1(7) . . ?
C78' O3' C75 130.5(11) . . ?
O3' C78' C79' 113.1(8) . . ?
C83' C79' C80' 116.6(9) . . ?
C83' C79' C78' 118.4(8) . . ?
C80' C79' C78' 124.3(9) . . ?
C81' C80' C79' 122.8(10) . . ?
C80' C81' C82' 116.9(10) . . ?
C81' C82' N7' 123.3(10) . . ?
C83' N7' C82' 114.8(9) . . ?
N7' C83' C79' 124.1(9) . . ?
C85 C84 C63 114.1(7) . . ?
C86 C85 C84 113.2(6) . . ?
C87 C86 C85 115.6(6) . . ?
C86 C87 Cl3 109.6(7) . . ?
C63 C84' C85' 118.6(11) . . ?
C86' C85' C84' 111.6(10) . . ?
C87' C86' C85' 115.6(9) . . ?
C86' C87' Cl3' 108.9(8) . . ?
C89 C88 N4 107.2(4) . . ?
C89 C88 C63 131.1(3) . . ?
N4 C88 C63 121.8(4) . . ?
C88 C89 C90 108.0(4) . . ?
C91 C90 C89 107.9(4) . . ?
C90 C91 N4 107.0(3) . . ?
C90 C91 C92 131.8(4) . . ?
N4 C91 C92 121.0(3) . . ?
C4 C92 C91 109.3(3) . . ?
C4 C92 C93 111.2(3) . . ?
C91 C92 C93 110.0(3) . . ?
C4 C92 C113 108.9(3) . . ?
C91 C92 C113 107.7(3) . . ?
C93 C92 C113 109.6(3) . . ?
C94 C93 C98 118.0(4) . . ?
C94 C93 C92 120.9(3) . . ?
C98 C93 C92 121.1(3) . . ?
C95 C94 C93 121.9(3) . . ?
C94 C95 C96 119.7(4) . . ?
C95 C96 C97 118.6(4) . . ?
C95 C96 C99 121.6(4) . . ?
C97 C96 C99 119.7(4) . . ?
C98 C97 C96 120.5(4) . . ?
C97 C98 C93 121.1(4) . . ?
C100 C99 C96 175.1(4) . . ?
C99 C100 C101 178.8(4) . . ?
C206 C101 C202 127.7(5) . . ?
C206 C101 C100 117.6(4) . . ?
C202 C101 C100 114.6(4) . . ?
C100 C101 C106 126.6(4) . . ?
C100 C101 C102 123.2(4) . . ?
C106 C101 C102 110.2(4) . . ?
O4' C104 C205 122.4(6) . . ?
C105 C104 O4 118.7(6) . . ?
C105 C104 C103 129.1(5) . . ?
O4 C104 C103 112.1(6) . . ?
O4' C104 C203 125.8(6) . . ?
C205 C104 C203 111.8(5) . . ?
C103 C102 C101 125.4(6) . . ?
C102 C103 C104 113.6(6) . . ?
C104 C105 C106 115.2(6) . . ?
C105 C106 C101 126.0(6) . . ?
C107 O4 C104 105.4(6) . . ?
O4 C107 C108 101.1(6) . . ?
C112 C108 C109 118.0(7) . . ?
C112 C108 C107 122.8(7) . . ?
C109 C108 C107 118.8(6) . . ?
C110 C109 C108 118.7(7) . . ?
C111 C110 C109 117.4(8) . . ?
N8 C111 C110 123.9(8) . . ?
C111 N8 C112 117.8(7) . . ?
N8 C112 C108 123.8(8) . . ?
C203 C202 C101 115.0(6) . . ?
C202 C203 C104 123.5(6) . . ?
C206 C205 C104 124.4(6) . . ?
C101 C206 C205 117.5(6) . . ?
C104 O4' C207 127.6(8) . . ?
O4' C207 C208 112.4(6) . . ?
C212 C208 C209 116.2(6) . . ?
C212 C208 C207 123.3(7) . . ?
C209 C208 C207 120.5(6) . . ?
C210 C209 C208 119.4(6) . . ?
C211 C210 C209 117.8(7) . . ?
N8' C211 C210 123.7(8) . . ?
C211 N8' C212 117.2(7) . . ?
N8' C212 C208 125.5(8) . . ?
C114 C113 C92 114.4(3) . . ?
C115 C114 C113 112.2(3) . . ?
C116 C115 C114 110.3(3) . . ?
C115 C116 Cl4 112.1(3) . . ?
N1A C1A C2A 179.5(6) . . ?
N1B C1B C2B 169.1(12) . . ?
Cl1B C1B' Cl2B 104.5(13) . . ?

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(4) . . . . ?
C5 C1 N1 C4 179.8(3) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
C5 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C2 C3 C4 C92 -179.4(4) . . . . ?
C1 N1 C4 C3 -1.9(4) . . . . ?
C1 N1 C4 C92 178.3(3) . . . . ?
C2 C1 C5 C30 91.9(4) . . . . ?
N1 C1 C5 C30 -85.0(4) . . . . ?
C2 C1 C5 C6 -144.2(4) . . . . ?
N1 C1 C5 C6 38.9(4) . . . . ?
C2 C1 C5 C26 -26.9(5) . . . . ?
N1 C1 C5 C26 156.2(3) . . . . ?
C30 C5 C6 C7 159.4(3) . . . . ?
C1 C5 C6 C7 38.7(4) . . . . ?
C26 C5 C6 C7 -78.7(4) . . . . ?
C30 C5 C6 C11 -23.9(4) . . . . ?
C1 C5 C6 C11 -144.6(3) . . . . ?
C26 C5 C6 C11 98.0(4) . . . . ?
C11 C6 C7 C8 3.2(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C7 C8 C9 C12 177.5(3) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C12 C9 C10 C11 -177.7(3) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C7 C6 C11 C10 -3.4(5) . . . . ?
C5 C6 C11 C10 179.8(3) . . . . ?
C20' O1 C17 C16' 178.7(6) . . . . ?
C20 O1 C17 C18 9.3(8) . . . . ?
C20' O1 C17 C18' -5.6(7) . . . . ?
C20 O1 C17 C16 -179.7(6) . . . . ?
C19 C14 C15 C16 6.5(10) . . . . ?
C13 C14 C15 C16 -178.0(6) . . . . ?
C14 C15 C16 C17 1.2(11) . . . . ?
O1 C17 C16 C15 -179.6(6) . . . . ?
C18 C17 C16 C15 -7.9(9) . . . . ?
O1 C17 C18 C19 178.7(6) . . . . ?
C16 C17 C18 C19 7.4(10) . . . . ?
C17 C18 C19 C14 -0.4(11) . . . . ?
C15 C14 C19 C18 -7.0(10) . . . . ?
C13 C14 C19 C18 177.5(6) . . . . ?
C13 C14 C15' C16' 179.7(6) . . . . ?
C19' C14 C15' C16' -4.0(10) . . . . ?
O1 C17 C16' C15' 177.1(6) . . . . ?
C18' C17 C16' C15' 1.7(10) . . . . ?
C14 C15' C16' C17 1.1(11) . . . . ?
C16' C17 C18' C19' -1.1(9) . . . . ?
O1 C17 C18' C19' -176.4(5) . . . . ?
C17 C18' C19' C14 -2.2(9) . . . . ?
C15' C14 C19' C18' 4.6(9) . . . . ?
C13 C14 C19' C18' -178.8(6) . . . . ?
C17 O1 C20 C21 174.8(5) . . . . ?
O1 C20 C21 C25 -138.7(8) . . . . ?
O1 C20 C21 C22 43.6(12) . . . . ?
C25 C21 C22 C23 -4.1(16) . . . . ?
C20 C21 C22 C23 173.7(12) . . . . ?
C21 C22 C23 C24 8(3) . . . . ?
C22 C23 C24 N5 -9(5) . . . . ?
C23 C24 N5 C25 7(6) . . . . ?
C24 N5 C25 C21 -3(4) . . . . ?
C22 C21 C25 N5 1(2) . . . . ?
C20 C21 C25 N5 -176.4(19) . . . . ?
C17 O1 C20' C21' -172.6(5) . . . . ?
O1 C20' C21' C25' 157.8(8) . . . . ?
O1 C20' C21' C22' -23.0(14) . . . . ?
C25' C21' C22' C23' 5(2) . . . . ?
C20' C21' C22' C23' -174.1(15) . . . . ?
C21' C22' C23' C24' -8(3) . . . . ?
C22' C23' C24' N5' 8(5) . . . . ?
C23' C24' N5' C25' -6(5) . . . . ?
C24' N5' C25' C21' 4(4) . . . . ?
C22' C21' C25' N5' -3(2) . . . . ?
C20' C21' C25' N5' 175.9(18) . . . . ?
C30 C5 C26 C27 68.4(4) . . . . ?
C1 C5 C26 C27 -174.6(3) . . . . ?
C6 C5 C26 C27 -55.1(4) . . . . ?
C5 C26 C27 C28 -173.7(3) . . . . ?
C26 C27 C28 C29 -64.9(4) . . . . ?
C27 C28 C29 Cl1 -66.2(4) . . . . ?
C33 N2 C30 C31 -2.5(4) . . . . ?
C33 N2 C30 C5 -178.0(3) . . . . ?
C1 C5 C30 C31 -94.0(4) . . . . ?
C6 C5 C30 C31 143.4(4) . . . . ?
C26 C5 C30 C31 23.1(5) . . . . ?
C1 C5 C30 N2 80.2(4) . . . . ?
C6 C5 C30 N2 -42.4(4) . . . . ?
C26 C5 C30 N2 -162.6(3) . . . . ?
N2 C30 C31 C32 1.9(4) . . . . ?
C5 C30 C31 C32 176.8(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 N2 -1.0(4) . . . . ?
C31 C32 C33 C34 177.6(4) . . . . ?
C30 N2 C33 C32 2.2(4) . . . . ?
C30 N2 C33 C34 -176.6(3) . . . . ?
C32 C33 C34 C59 104.6(4) . . . . ?
N2 C33 C34 C59 -77.0(4) . . . . ?
C32 C33 C34 C55 -14.1(5) . . . . ?
N2 C33 C34 C55 164.3(3) . . . . ?
C32 C33 C34 C35 -132.6(4) . . . . ?
N2 C33 C34 C35 45.8(4) . . . . ?
C33 C34 C35 C40 -142.8(3) . . . . ?
C59 C34 C35 C40 -22.5(5) . . . . ?
C55 C34 C35 C40 98.8(4) . . . . ?
C33 C34 C35 C36 38.8(4) . . . . ?
C59 C34 C35 C36 159.1(3) . . . . ?
C55 C34 C35 C36 -79.6(4) . . . . ?
C40 C35 C36 C37 4.2(5) . . . . ?
C34 C35 C36 C37 -177.3(3) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 -4.0(6) . . . . ?
C36 C37 C38 C41 174.3(4) . . . . ?
C37 C38 C39 C40 3.5(6) . . . . ?
C41 C38 C39 C40 -174.8(4) . . . . ?
C38 C39 C40 C35 0.8(6) . . . . ?
C36 C35 C40 C39 -4.6(6) . . . . ?
C34 C35 C40 C39 176.9(4) . . . . ?
C49 O2 C46 C47 74.9(7) . . . . ?
C49 O2 C46 C45 -105.8(6) . . . . ?
C49' O2 C46 C45' -78.3(8) . . . . ?
C49' O2 C46 C47' 102.7(7) . . . . ?
C42 C43 C44 C45 177.8(6) . . . . ?
C48 C43 C44 C45 -4.0(10) . . . . ?
O2 C46 C45 C44 -176.7(6) . . . . ?
C47 C46 C45 C44 2.5(10) . . . . ?
C43 C44 C45 C46 0.3(11) . . . . ?
O2 C46 C47 C48 178.0(5) . . . . ?
C45 C46 C47 C48 -1.3(10) . . . . ?
C46 C47 C48 C43 -2.7(10) . . . . ?
C44 C43 C48 C47 5.2(9) . . . . ?
C42 C43 C48 C47 -176.6(6) . . . . ?
C46 O2 C49 C50 -176.7(4) . . . . ?
C48' C43 C44' C45' 6.2(9) . . . . ?
C42 C43 C44' C45' -176.1(6) . . . . ?
C43 C44' C45' C46 -5.7(10) . . . . ?
O2 C46 C45' C44' -175.8(5) . . . . ?
C47' C46 C45' C44' 3.2(9) . . . . ?
O2 C46 C47' C48' 177.6(5) . . . . ?
C45' C46 C47' C48' -1.5(9) . . . . ?
C46 C47' C48' C43 2.0(10) . . . . ?
C44' C43 C48' C47' -4.3(9) . . . . ?
C42 C43 C48' C47' 177.8(5) . . . . ?
C46 O2 C49' C50' 175.4(6) . . . . ?
O2 C49 C50 C51 -66.6(7) . . . . ?
O2 C49 C50 C54 112.0(6) . . . . ?
C54 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 178.6(7) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 N6 0.0 . . . . ?
C52 C53 N6 C54 0.0 . . . . ?
C53 N6 C54 C50 0.0 . . . . ?
C51 C50 C54 N6 0.0 . . . . ?
C49 C50 C54 N6 -178.6(7) . . . . ?
O2 C49' C50' C54' -154.2(13) . . . . ?
O2 C49' C50' C51' 19.6(16) . . . . ?
C54' C50' C51' C52' -7(2) . . . . ?
C49' C50' C51' C52' 178.8(16) . . . . ?
C50' C51' C52' C53' 7(3) . . . . ?
C51' C52' C53' N6' -6(3) . . . . ?
C52' C53' N6' C54' 6(3) . . . . ?
C51' C50' C54' N6' 8(2) . . . . ?
C49' C50' C54' N6' -178.0(14) . . . . ?
C53' N6' C54' C50' -7(3) . . . . ?
C33 C34 C55 C56 178.1(6) . . . . ?
C59 C34 C55 C56 59.7(6) . . . . ?
C35 C34 C55 C56 -63.7(6) . . . . ?
C33 C34 C55 C56' -164.8(8) . . . . ?
C59 C34 C55 C56' 76.8(8) . . . . ?
C35 C34 C55 C56' -46.6(8) . . . . ?
C34 C55 C56 C57 -152.4(7) . . . . ?
C55 C56 C57 C58 168.5(7) . . . . ?
C56 C57 C58 Cl2 60.1(9) . . . . ?
C34 C55 C56' C57' -163.0(11) . . . . ?
C55 C56' C57' C58' 72.6(19) . . . . ?
C56' C57' C58' Cl2' 169.8(10) . . . . ?
C62 N3 C59 C60 -2.5(4) . . . . ?
C62 N3 C59 C34 -180.0(3) . . . . ?
C33 C34 C59 C60 -100.4(5) . . . . ?
C55 C34 C59 C60 18.2(5) . . . . ?
C35 C34 C59 C60 139.4(4) . . . . ?
C33 C34 C59 N3 76.5(4) . . . . ?
C55 C34 C59 N3 -164.9(3) . . . . ?
C35 C34 C59 N3 -43.7(4) . . . . ?
N3 C59 C60 C61 1.2(5) . . . . ?
C34 C59 C60 C61 178.4(4) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C60 C61 C62 N3 -2.0(5) . . . . ?
C60 C61 C62 C63 178.3(4) . . . . ?
C59 N3 C62 C61 2.8(5) . . . . ?
C59 N3 C62 C63 -177.5(4) . . . . ?
C61 C62 C63 C88 95.8(5) . . . . ?
N3 C62 C63 C88 -83.8(5) . . . . ?
C61 C62 C63 C64 -143.2(5) . . . . ?
N3 C62 C63 C64 37.2(5) . . . . ?
C61 C62 C63 C84' -33.8(11) . . . . ?
N3 C62 C63 C84' 146.6(9) . . . . ?
C61 C62 C63 C84 -17.1(8) . . . . ?
N3 C62 C63 C84 163.3(5) . . . . ?
C62 C63 C64 C65 34.5(5) . . . . ?
C88 C63 C64 C65 154.6(4) . . . . ?
C84' C63 C64 C65 -85.6(8) . . . . ?
C84 C63 C64 C65 -87.6(6) . . . . ?
C62 C63 C64 C69 -147.9(4) . . . . ?
C88 C63 C64 C69 -27.8(5) . . . . ?
C84' C63 C64 C69 92.1(8) . . . . ?
C84 C63 C64 C69 90.0(6) . . . . ?
C69 C64 C65 C66 4.6(6) . . . . ?
C63 C64 C65 C66 -177.6(4) . . . . ?
C64 C65 C66 C67 -1.4(7) . . . . ?
C65 C66 C67 C68 -3.0(6) . . . . ?
C65 C66 C67 C70 174.5(4) . . . . ?
C66 C67 C68 C69 4.1(6) . . . . ?
C70 C67 C68 C69 -173.4(4) . . . . ?
C67 C68 C69 C64 -0.9(6) . . . . ?
C65 C64 C69 C68 -3.6(6) . . . . ?
C63 C64 C69 C68 178.7(4) . . . . ?
C77 C72 C73 C74 5.9(11) . . . . ?
C71 C72 C73 C74 178.7(6) . . . . ?
C72 C73 C74 C75 -0.8(11) . . . . ?
O3 C75 C74 C73 -174.2(8) . . . . ?
C76 C75 C74 C73 -3.3(10) . . . . ?
O3 C75 C76 C77 172.0(9) . . . . ?
C74 C75 C76 C77 3.0(10) . . . . ?
C73 C72 C77 C76 -6.4(11) . . . . ?
C71 C72 C77 C76 -179.1(6) . . . . ?
C75 C76 C77 C72 1.6(11) . . . . ?
C71 C72 C73' C74' 177.5(8) . . . . ?
C77' C72 C73' C74' -1.0(11) . . . . ?
C76' C75 C74' C73' -4.2(13) . . . . ?
O3' C75 C74' C73' -177.3(11) . . . . ?
C72 C73' C74' C75 2.3(14) . . . . ?
C74' C75 C76' C77' 4.4(12) . . . . ?
O3' C75 C76' C77' 178.0(11) . . . . ?
C75 C76' C77' C72 -2.5(12) . . . . ?
C73' C72 C77' C76' 1.3(11) . . . . ?
C71 C72 C77' C76' -177.3(7) . . . . ?
C76 C75 O3 C78 17.6(14) . . . . ?
C74 C75 O3 C78 -173.4(8) . . . . ?
C75 O3 C78 C79 173.2(8) . . . . ?
O3 C78 C79 C83 157.7(10) . . . . ?
O3 C78 C79 C80 -23.3(13) . . . . ?
C83 C79 C80 C81 -2.7(17) . . . . ?
C78 C79 C80 C81 178.2(10) . . . . ?
C79 C80 C81 C82 -0.2(17) . . . . ?
C80 C81 C82 N7 0.8(17) . . . . ?
C81 C82 N7 C83 1.7(16) . . . . ?
C82 N7 C83 C79 -4.9(15) . . . . ?
C80 C79 C83 N7 5.4(16) . . . . ?
C78 C79 C83 N7 -175.5(9) . . . . ?
C74' C75 O3' C78' -178.5(15) . . . . ?
C76' C75 O3' C78' 7(2) . . . . ?
C75 O3' C78' C79' -179.2(15) . . . . ?
O3' C78' C79' C83' 99.9(15) . . . . ?
O3' C78' C79' C80' -89.9(16) . . . . ?
C83' C79' C80' C81' -12(2) . . . . ?
C78' C79' C80' C81' 177.2(14) . . . . ?
C79' C80' C81' C82' 4(3) . . . . ?
C80' C81' C82' N7' 8(3) . . . . ?
C81' C82' N7' C83' -10(2) . . . . ?
C82' N7' C83' C79' 1(2) . . . . ?
C80' C79' C83' N7' 10(2) . . . . ?
C78' C79' C83' N7' -179.4(12) . . . . ?
C62 C63 C84 C85 -65.1(9) . . . . ?
C88 C63 C84 C85 179.6(7) . . . . ?
C64 C63 C84 C85 58.9(10) . . . . ?
C63 C84 C85 C86 179.9(7) . . . . ?
C84 C85 C86 C87 71.3(11) . . . . ?
C85 C86 C87 Cl3 64.7(12) . . . . ?
C62 C63 C84' C85' -63(2) . . . . ?
C88 C63 C84' C85' 170.2(14) . . . . ?
C64 C63 C84' C85' 53.9(18) . . . . ?
C63 C84' C85' C86' 158.0(15) . . . . ?
C84' C85' C86' C87' 57(2) . . . . ?
C85' C86' C87' Cl3' 62(2) . . . . ?
C91 N4 C88 C89 -1.9(5) . . . . ?
C91 N4 C88 C63 178.2(4) . . . . ?
C62 C63 C88 C89 -108.1(5) . . . . ?
C64 C63 C88 C89 130.3(5) . . . . ?
C84' C63 C88 C89 21.4(12) . . . . ?
C84 C63 C88 C89 6.6(8) . . . . ?
C62 C63 C88 N4 71.8(5) . . . . ?
C64 C63 C88 N4 -49.9(5) . . . . ?
C84' C63 C88 N4 -158.8(11) . . . . ?
C84 C63 C88 N4 -173.5(6) . . . . ?
N4 C88 C89 C90 1.3(5) . . . . ?
C63 C88 C89 C90 -178.8(4) . . . . ?
C88 C89 C90 C91 -0.3(6) . . . . ?
C89 C90 C91 N4 -0.9(5) . . . . ?
C89 C90 C91 C92 174.2(4) . . . . ?
C88 N4 C91 C90 1.7(5) . . . . ?
C88 N4 C91 C92 -174.0(4) . . . . ?
C3 C4 C92 C91 -99.3(5) . . . . ?
N1 C4 C92 C91 80.4(4) . . . . ?
C3 C4 C92 C93 139.0(4) . . . . ?
N1 C4 C92 C93 -41.2(4) . . . . ?
C3 C4 C92 C113 18.1(5) . . . . ?
N1 C4 C92 C113 -162.1(3) . . . . ?
C90 C91 C92 C4 115.8(5) . . . . ?
N4 C91 C92 C4 -69.7(5) . . . . ?
C90 C91 C92 C93 -121.8(5) . . . . ?
N4 C91 C92 C93 52.7(5) . . . . ?
C90 C91 C92 C113 -2.4(6) . . . . ?
N4 C91 C92 C113 172.2(4) . . . . ?
C4 C92 C93 C94 150.2(3) . . . . ?
C91 C92 C93 C94 28.9(5) . . . . ?
C113 C92 C93 C94 -89.4(4) . . . . ?
C4 C92 C93 C98 -31.5(5) . . . . ?
C91 C92 C93 C98 -152.7(3) . . . . ?
C113 C92 C93 C98 89.0(4) . . . . ?
C98 C93 C94 C95 4.2(5) . . . . ?
C92 C93 C94 C95 -177.4(3) . . . . ?
C93 C94 C95 C96 0.0(6) . . . . ?
C94 C95 C96 C97 -4.1(6) . . . . ?
C94 C95 C96 C99 172.8(4) . . . . ?
C95 C96 C97 C98 3.9(6) . . . . ?
C99 C96 C97 C98 -173.1(4) . . . . ?
C96 C97 C98 C93 0.4(6) . . . . ?
C94 C93 C98 C97 -4.4(5) . . . . ?
C92 C93 C98 C97 177.1(3) . . . . ?
C100 C101 C102 C103 180.0(6) . . . . ?
C106 C101 C102 C103 -3.3(9) . . . . ?
C101 C102 C103 C104 -0.7(10) . . . . ?
C105 C104 C103 C102 7.9(10) . . . . ?
O4 C104 C103 C102 -167.3(7) . . . . ?
O4 C104 C105 C106 165.7(7) . . . . ?
C103 C104 C105 C106 -9.3(10) . . . . ?
C104 C105 C106 C101 3.8(10) . . . . ?
C100 C101 C106 C105 178.4(6) . . . . ?
C102 C101 C106 C105 1.8(9) . . . . ?
C105 C104 O4 C107 76.0(10) . . . . ?
C103 C104 O4 C107 -108.2(8) . . . . ?
C104 O4 C107 C108 179.5(7) . . . . ?
O4 C107 C108 C112 144.1(11) . . . . ?
O4 C107 C108 C109 -28.1(11) . . . . ?
C112 C108 C109 C110 4.6(15) . . . . ?
C107 C108 C109 C110 177.1(9) . . . . ?
C108 C109 C110 C111 0.2(17) . . . . ?
C109 C110 C111 N8 -3(2) . . . . ?
C110 C111 N8 C112 1(2) . . . . ?
C111 N8 C112 C108 3.9(19) . . . . ?
C109 C108 C112 N8 -6.9(17) . . . . ?
C107 C108 C112 N8 -179.2(10) . . . . ?
C206 C101 C202 C203 3.8(10) . . . . ?
C100 C101 C202 C203 -179.9(5) . . . . ?
C101 C202 C203 C104 0.0(10) . . . . ?
O4' C104 C203 C202 175.1(8) . . . . ?
C205 C104 C203 C202 -3.3(9) . . . . ?
O4' C104 C205 C206 -174.8(8) . . . . ?
C203 C104 C205 C206 3.7(9) . . . . ?
C202 C101 C206 C205 -3.6(10) . . . . ?
C100 C101 C206 C205 -179.8(5) . . . . ?
C104 C205 C206 C101 -0.7(10) . . . . ?
C205 C104 O4' C207 -81.2(12) . . . . ?
C203 C104 O4' C207 100.6(10) . . . . ?
C104 O4' C207 C208 -170.1(8) . . . . ?
O4' C207 C208 C212 -102.6(12) . . . . ?
O4' C207 C208 C209 79.1(10) . . . . ?
C212 C208 C209 C210 3.7(14) . . . . ?
C207 C208 C209 C210 -177.9(8) . . . . ?
C208 C209 C210 C211 -0.4(16) . . . . ?
C209 C210 C211 N8' -3(2) . . . . ?
C210 C211 N8' C212 2(2) . . . . ?
C211 N8' C212 C208 1(2) . . . . ?
C209 C208 C212 N8' -4.5(19) . . . . ?
C207 C208 C212 N8' 177.2(11) . . . . ?
C4 C92 C113 C114 68.7(4) . . . . ?
C91 C92 C113 C114 -172.9(4) . . . . ?
C93 C92 C113 C114 -53.2(5) . . . . ?
C92 C113 C114 C115 -160.1(4) . . . . ?
C113 C114 C115 C116 -179.0(3) . . . . ?
C114 C115 C116 Cl4 178.1(3) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_qsun-c5
_database_code_depnum_ccdc_archive 'CCDC 2093911'
loop_
_audit_author_name
_audit_author_address
'Eduardo Escudero'
;ICIQ
Spain
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT090_qsun-c5             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.79 Note  
RESPONSE: This is due to disordered residuals, anions and solvent molecules 
that increase the number of parameters. Proper restraints were applied to 
overcome this issue.
;
_vrf_PLAT910_qsun-c5             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: This is due to the big unit cell. The missing reflections lied behind
the beam stopper shadow.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C135 H110.50 B2 Cl8 F8 N10 O6 Pd'
_chemical_formula_weight         2532.45

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.0137(2)
_cell_length_b                   27.1723(5)
_cell_length_c                   34.8441(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12321.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37536
_cell_measurement_theta_min      2.2290
_cell_measurement_theta_max      23.4680

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             5210
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.397
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_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            151006
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26292
_reflns_number_gt                18492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    1.000

_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    Sir2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (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)+(0.1131P)²+2.7332P] 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_abs_structure_details 
;
 Flack x determined using 6573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         26292
_refine_ls_number_parameters     2529
_refine_ls_number_restraints     3970
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34838(4) 0.23291(2) 0.28799(2) 0.02987(13) Uani 1 1 d . . . . .
N1 N 0.2183(5) 0.5301(2) 0.68715(17) 0.0394(14) Uani 1 1 d . . . . .
H1 H 0.197986 0.538001 0.663858 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2980(6) 0.5524(3) 0.7064(2) 0.0469(18) Uani 1 1 d . . . . .
O1 O 0.3169(4) 0.16280(18) 0.43588(13) 0.0474(13) Uani 1 1 d . . . . .
C2 C 0.3022(7) 0.5302(3) 0.7418(2) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.348404 0.538253 0.761916 0.065 Uiso 1 1 calc R U . . .
N2 N -0.0074(5) 0.5192(2) 0.64975(17) 0.0390(13) Uani 1 1 d . . . . .
H2A H 0.043478 0.520315 0.633140 0.047 Uiso 1 1 calc R U . . .
O2 O -0.0125(5) 0.3339(2) 0.30023(14) 0.0606(17) Uani 1 1 d . . . . .
C3 C 0.2271(6) 0.4940(3) 0.7429(2) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.214150 0.472561 0.763876 0.064 Uiso 1 1 calc R U . . .
N3 N 0.0254(5) 0.6226(2) 0.60250(16) 0.0419(14) Uani 1 1 d . . . . .
H3A H 0.068543 0.597644 0.602107 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1752(5) 0.4942(2) 0.7092(2) 0.0423(16) Uani 1 1 d . . . . .
N4 N 0.2556(5) 0.6308(2) 0.63804(16) 0.0426(14) Uani 1 1 d . . . . .
H4 H 0.236518 0.603553 0.626337 0.051 Uiso 1 1 calc R U . . .
N5 N 0.3040(4) 0.17131(18) 0.31670(14) 0.0287(11) Uani 1 1 d . . . . .
C5 C 0.0867(6) 0.4624(3) 0.6952(2) 0.0416(17) Uani 1 1 d . . . . .
N6 N 0.2078(4) 0.2348(2) 0.26273(14) 0.0314(11) Uani 1 1 d . . . . .
C6 C 0.1181(6) 0.4311(2) 0.6601(3) 0.0479(19) Uani 1 1 d . . . . .
C7 C 0.2215(6) 0.4214(3) 0.6510(3) 0.0476(19) Uani 1 1 d . . . . .
H7 H 0.274628 0.435882 0.665948 0.057 Uiso 1 1 calc R U . . .
N7 N 0.3921(4) 0.29445(19) 0.25995(15) 0.0319(12) Uani 1 1 d . . . . .
C8 C 0.2464(6) 0.3912(3) 0.6207(3) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.316651 0.384643 0.615296 0.069 Uiso 1 1 calc R U . . .
N8 N 0.4857(4) 0.2318(2) 0.31572(15) 0.0340(11) Uani 1 1 d . . . . .
C9 C 0.1705(7) 0.3700(3) 0.5979(3) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.0685(7) 0.3781(3) 0.6075(3) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.015727 0.362849 0.592933 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0422(6) 0.4084(3) 0.6383(3) 0.051(2) Uani 1 1 d . . . . .
H11 H -0.028094 0.413603 0.644454 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1972(7) 0.3374(3) 0.5672(3) 0.074(3) Uani 1 1 d . . . . .
C13 C 0.2225(7) 0.3081(4) 0.5440(4) 0.081(3) Uani 1 1 d . . . . .
C14 C 0.2477(7) 0.2715(3) 0.5153(3) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.3371(6) 0.2467(2) 0.5164(2) 0.0433(17) Uani 1 1 d . . . . .
H15 H 0.386126 0.254333 0.535655 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3588(6) 0.2102(3) 0.4897(2) 0.0460(17) Uani 1 1 d . . . . .
H16 H 0.422689 0.193346 0.490791 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2888(6) 0.1984(2) 0.4619(2) 0.0417(17) Uani 1 1 d . . . . .
C20 C 0.2366(7) 0.1352(3) 0.4176(2) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.169609 0.151301 0.422416 0.064 Uiso 1 1 calc R U . . .
H20B H 0.233953 0.101628 0.428575 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2549(5) 0.1321(2) 0.37546(19) 0.0343(15) Uani 1 1 d . . . . .
C22 C 0.2288(5) 0.0900(2) 0.3547(2) 0.0365(15) Uani 1 1 d . . . . .
H22 H 0.201085 0.062183 0.367518 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2429(5) 0.0888(2) 0.31610(19) 0.0359(15) Uani 1 1 d . . . . .
H23 H 0.227389 0.059803 0.301993 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2804(5) 0.1303(2) 0.29740(17) 0.0337(15) Uani 1 1 d . . . . .
H24 H 0.289333 0.129447 0.270353 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2906(5) 0.1725(2) 0.35503(17) 0.0284(13) Uani 1 1 d . . . . .
H25 H 0.305973 0.201992 0.368524 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0542(7) 0.4284(3) 0.7277(3) 0.057(2) Uani 1 1 d . . . . .
H26A H -0.002703 0.407521 0.719023 0.086 Uiso 1 1 calc R U . . .
H26B H 0.031803 0.448117 0.749701 0.086 Uiso 1 1 calc R U . . .
H26C H 0.112366 0.407679 0.735222 0.086 Uiso 1 1 calc R U . . .
C27 C -0.0057(5) 0.4949(2) 0.6840(2) 0.0370(16) Uani 1 1 d . . . . .
C28 C -0.0951(5) 0.5032(3) 0.7027(2) 0.0446(18) Uani 1 1 d . . . . .
H28 H -0.113455 0.491733 0.727496 0.053 Uiso 1 1 calc R U . . .
C29 C -0.1568(7) 0.5328(2) 0.6775(2) 0.0468(17) Uani 1 1 d . . . . .
H29 H -0.224542 0.544202 0.682436 0.056 Uiso 1 1 calc R U . . .
C30 C -0.1008(5) 0.5417(2) 0.6454(2) 0.0397(17) Uani 1 1 d . . . . .
C31 C -0.1308(6) 0.5689(3) 0.6082(2) 0.0454(18) Uani 1 1 d . . . . .
C32 C -0.1057(6) 0.5382(3) 0.5730(2) 0.051(2) Uani 1 1 d . . . . .
C33 C -0.1118(6) 0.4865(3) 0.5736(3) 0.055(2) Uani 1 1 d . . . . .
H33 H -0.124091 0.470124 0.597289 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1002(8) 0.4590(3) 0.5405(3) 0.064(2) Uani 1 1 d . . . . .
H34 H -0.103886 0.424146 0.541913 0.077 Uiso 1 1 calc R U . . .
C35 C -0.0836(7) 0.4810(3) 0.5055(3) 0.057(2) Uani 1 1 d . . . . .
C36 C -0.0793(8) 0.5327(4) 0.5044(3) 0.065(2) Uani 1 1 d . . . . .
H36 H -0.069411 0.548854 0.480543 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0893(7) 0.5605(3) 0.5376(2) 0.057(2) Uani 1 1 d . . . . .
H37 H -0.084867 0.595305 0.536150 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0754(7) 0.4536(3) 0.4699(3) 0.061(2) Uani 1 1 d . . . . .
C39 C -0.0713(7) 0.4305(3) 0.4409(3) 0.060(2) Uani 1 1 d . . . . .
C40 C -0.0625(7) 0.4048(3) 0.4048(2) 0.052(2) Uani 1 1 d . . . . .
C41 C -0.0895(5) 0.3560(3) 0.4008(2) 0.0445(18) Uani 1 1 d . . . . .
H41 H -0.117078 0.338852 0.422255 0.053 Uiso 1 1 calc R U . . .
C42 C -0.0773(5) 0.3312(3) 0.3661(2) 0.0415(17) Uani 1 1 d . . . . .
H42 H -0.096772 0.297597 0.363965 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0374(7) 0.3551(3) 0.3353(2) 0.051(2) Uani 1 1 d . . . . .
C44 C -0.0089(12) 0.4037(3) 0.3390(3) 0.100(5) Uani 1 1 d . . . . .
H44 H 0.022204 0.420105 0.317868 0.120 Uiso 1 1 calc R U . . .
C45 C -0.0245(12) 0.4283(4) 0.3721(3) 0.106(5) Uani 1 1 d . . . . .
H45 H -0.009242 0.462454 0.373184 0.127 Uiso 1 1 calc R U . . .
C46 C -0.0493(6) 0.2863(3) 0.2910(2) 0.0487(18) Uani 1 1 d . . . . .
H46A H -0.113175 0.288916 0.275766 0.058 Uiso 1 1 calc R U . . .
H46B H -0.064884 0.267944 0.314865 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0322(5) 0.2593(2) 0.26820(18) 0.0376(16) Uani 1 1 d . . . . .
C48 C 0.0084(5) 0.2322(3) 0.23642(17) 0.0364(14) Uani 1 1 d . . . . .
H48 H -0.060081 0.231621 0.226986 0.044 Uiso 1 1 calc R U . . .
C49 C 0.0840(6) 0.2059(3) 0.2182(2) 0.0403(17) Uani 1 1 d . . . . .
H49 H 0.068276 0.186291 0.196352 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1845(5) 0.2084(2) 0.23227(19) 0.0355(15) Uani 1 1 d . . . . .
H50 H 0.237328 0.190530 0.219557 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1340(5) 0.2606(2) 0.28052(17) 0.0380(16) Uani 1 1 d . . . . .
H51 H 0.151602 0.280238 0.302089 0.046 Uiso 1 1 calc R U . . .
C52 C -0.2473(6) 0.5768(3) 0.6083(2) 0.058(2) Uani 1 1 d . . . . .
H52A H -0.267406 0.594878 0.585145 0.087 Uiso 1 1 calc R U . . .
H52B H -0.266981 0.595786 0.631068 0.087 Uiso 1 1 calc R U . . .
H52C H -0.282141 0.544838 0.608732 0.087 Uiso 1 1 calc R U . . .
C53 C -0.0778(6) 0.6185(3) 0.6068(2) 0.0453(18) Uani 1 1 d . . . . .
C54 C -0.1173(7) 0.6650(3) 0.6071(2) 0.059(2) Uani 1 1 d . . . . .
H54 H -0.187482 0.673598 0.610472 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0348(7) 0.6982(3) 0.6015(2) 0.059(2) Uani 1 1 d . . . . .
H55 H -0.040410 0.733017 0.599886 0.071 Uiso 1 1 calc R U . . .
C56 C 0.0536(7) 0.6720(3) 0.5988(2) 0.0469(19) Uani 1 1 d . . . . .
C57 C 0.1623(7) 0.6876(2) 0.59191(19) 0.0475(19) Uani 1 1 d . . . . .
C72 C 0.4383(7) 0.4269(3) 0.2842(2) 0.0516(19) Uani 1 1 d . . . . .
H72A H 0.370274 0.443145 0.283565 0.062 Uiso 0.5 1 calc R U P A 1
H72B H 0.488688 0.449206 0.271951 0.062 Uiso 0.5 1 calc R U P A 1
H72C H 0.505950 0.430730 0.296841 0.062 Uiso 0.5 1 calc R U P B 2
H72D H 0.425911 0.455551 0.267294 0.062 Uiso 0.5 1 calc R U P B 2
C73 C 0.4333(6) 0.3802(2) 0.26225(19) 0.0365(15) Uani 1 1 d . . . . .
C74 C 0.4628(6) 0.3784(3) 0.2241(2) 0.0437(18) Uani 1 1 d . . . . .
H74 H 0.488050 0.407046 0.211704 0.052 Uiso 1 1 calc R U . . .
C75 C 0.4552(7) 0.3341(3) 0.20409(19) 0.0497(19) Uani 1 1 d . . . . .
H75 H 0.474275 0.332497 0.177801 0.060 Uiso 1 1 calc R U . . .
C76 C 0.4201(6) 0.2932(3) 0.22251(18) 0.0403(17) Uani 1 1 d . . . . .
H76 H 0.415166 0.263040 0.208790 0.048 Uiso 1 1 calc R U . . .
C77 C 0.3969(5) 0.3375(2) 0.27863(19) 0.0374(15) Uani 1 1 d . . . . .
H77 H 0.374076 0.338562 0.304516 0.045 Uiso 1 1 calc R U . . .
C78 C 0.1655(8) 0.7438(2) 0.5833(2) 0.058(2) Uani 1 1 d . . . . .
H78A H 0.236888 0.754084 0.579372 0.087 Uiso 1 1 calc R U . . .
H78B H 0.136163 0.761863 0.605012 0.087 Uiso 1 1 calc R U . . .
H78C H 0.125498 0.750685 0.560095 0.087 Uiso 1 1 calc R U . . .
C79 C 0.2284(6) 0.6775(2) 0.6271(2) 0.0431(17) Uani 1 1 d . . . . .
C80 C 0.2704(7) 0.7089(3) 0.6539(2) 0.050(2) Uani 1 1 d . . . . .
H80 H 0.261969 0.743595 0.654568 0.060 Uiso 1 1 calc R U . . .
C81 C 0.3276(7) 0.6810(3) 0.6801(2) 0.053(2) Uani 1 1 d . . . . .
H81 H 0.366344 0.693620 0.700999 0.063 Uiso 1 1 calc R U . . .
C82 C 0.3181(6) 0.6329(3) 0.6704(2) 0.0466(19) Uani 1 1 d . . . . .
C83 C 0.3696(7) 0.5870(3) 0.6866(2) 0.053(2) Uani 1 1 d . . . . .
C84 C 0.4258(6) 0.5587(3) 0.6545(2) 0.0449(18) Uani 1 1 d . . . . .
C85 C 0.4605(6) 0.5810(3) 0.6215(3) 0.054(2) Uani 1 1 d . . . . .
H85 H 0.454927 0.615681 0.619046 0.065 Uiso 1 1 calc R U . . .
C86 C 0.5032(6) 0.5540(3) 0.5918(3) 0.059(2) Uani 1 1 d . . . . .
H86 H 0.525902 0.570122 0.569120 0.071 Uiso 1 1 calc R U . . .
C87 C 0.5126(6) 0.5029(3) 0.5954(3) 0.054(2) Uani 1 1 d . . . . .
C88 C 0.4823(6) 0.4805(3) 0.6287(3) 0.053(2) Uani 1 1 d . . . . .
H88 H 0.489905 0.445946 0.631414 0.064 Uiso 1 1 calc R U . . .
C89 C 0.4404(6) 0.5080(3) 0.6587(2) 0.0480(18) Uani 1 1 d . . . . .
H89 H 0.421764 0.492206 0.682006 0.058 Uiso 1 1 calc R U . . .
C90 C 0.5448(7) 0.4736(3) 0.5630(3) 0.068(3) Uani 1 1 d D . . . .
C104 C 0.4513(7) 0.6047(3) 0.7162(3) 0.071(3) Uani 1 1 d . . . . .
H10A H 0.500951 0.626310 0.703439 0.106 Uiso 1 1 calc R U . . .
H10B H 0.487102 0.576172 0.726974 0.106 Uiso 1 1 calc R U . . .
H10C H 0.417094 0.622880 0.736926 0.106 Uiso 1 1 calc R U . . .
O3 O 0.4692(8) 0.4179(3) 0.3253(3) 0.043(2) Uani 0.5 1 d . . P C 1
C18 C 0.2149(10) 0.2283(5) 0.4524(3) 0.029(3) Uani 0.5 1 d . . P D 1
H18 H 0.179458 0.224758 0.428704 0.035 Uiso 0.5 1 calc R U P D 1
C19 C 0.1900(9) 0.2650(5) 0.4777(3) 0.029(3) Uani 0.5 1 d . . P D 1
H19 H 0.135507 0.286915 0.471638 0.035 Uiso 0.5 1 calc R U P D 1
C58 C 0.2228(10) 0.6596(7) 0.5564(4) 0.040(4) Uani 0.5 1 d D U P C 1
C59 C 0.1639(9) 0.6400(6) 0.5269(3) 0.042(3) Uani 0.5 1 d D U P C 1
H59 H 0.091134 0.642785 0.527752 0.051 Uiso 0.5 1 calc R U P C 1
C60 C 0.2103(10) 0.6163(6) 0.4961(3) 0.043(3) Uani 0.5 1 d D U P C 1
H60 H 0.169354 0.603468 0.475844 0.052 Uiso 0.5 1 calc R U P C 1
C61 C 0.3165(10) 0.6114(5) 0.4948(3) 0.043(3) Uani 0.5 1 d D U P C 1
C62 C 0.3756(10) 0.6336(6) 0.5232(3) 0.045(3) Uani 0.5 1 d D U P C 1
H62 H 0.448405 0.631889 0.521830 0.054 Uiso 0.5 1 calc R U P C 1
C63 C 0.3291(10) 0.6584(7) 0.5535(4) 0.044(4) Uani 0.5 1 d D U P C 1
H63 H 0.370138 0.674563 0.572197 0.053 Uiso 0.5 1 calc R U P C 1
C64 C 0.3647(13) 0.5837(5) 0.4641(3) 0.043(3) Uani 0.5 1 d D U P C 1
C65 C 0.4034(12) 0.5586(5) 0.4390(3) 0.042(3) Uani 0.5 1 d D U P C 1
C66 C 0.4312(11) 0.5256(4) 0.4089(3) 0.040(3) Uani 0.5 1 d D U P C 1
C67 C 0.4705(11) 0.4786(4) 0.4172(3) 0.042(3) Uani 0.5 1 d D U P C 1
H67 H 0.487849 0.470610 0.442978 0.050 Uiso 0.5 1 calc R U P C 1
C68 C 0.4843(12) 0.4444(4) 0.3894(3) 0.041(3) Uani 0.5 1 d D U P C 1
H68 H 0.510275 0.412771 0.395711 0.050 Uiso 0.5 1 calc R U P C 1
C69 C 0.4594(11) 0.4563(4) 0.3505(3) 0.036(3) Uani 0.5 1 d D U P C 1
C70 C 0.4345(14) 0.5022(4) 0.3426(3) 0.036(4) Uani 0.5 1 d D U P C 1
H70 H 0.427832 0.512005 0.316551 0.044 Uiso 0.5 1 calc R U P C 1
C71 C 0.4179(14) 0.5368(5) 0.3717(3) 0.038(4) Uani 0.5 1 d D U P C 1
H71 H 0.396467 0.569058 0.364882 0.045 Uiso 0.5 1 calc R U P C 1
O4 O 0.6262(7) 0.3198(3) 0.4187(3) 0.050(2) Uani 0.6 1 d . U P E 1
C91 C 0.5799(15) 0.4529(7) 0.5387(5) 0.065(5) Uani 0.6 1 d D U P E 1
C92 C 0.5915(12) 0.4153(5) 0.5095(4) 0.055(3) Uani 0.6 1 d D U P E 1
C93 C 0.6611(13) 0.4257(6) 0.4794(5) 0.059(3) Uani 0.6 1 d . U P E 1
H93 H 0.699140 0.455538 0.479127 0.071 Uiso 0.6 1 calc R U P E 1
C94 C 0.6722(11) 0.3925(6) 0.4511(5) 0.058(3) Uani 0.6 1 d . U P E 1
H94 H 0.719778 0.398894 0.431017 0.069 Uiso 0.6 1 calc R U P E 1
C95 C 0.6155(11) 0.3488(5) 0.4504(4) 0.042(3) Uani 0.6 1 d . U P E 1
C96 C 0.5493(10) 0.3397(5) 0.4799(3) 0.045(3) Uani 0.6 1 d . U P E 1
H96 H 0.509279 0.310434 0.479988 0.054 Uiso 0.6 1 calc R U P E 1
C97 C 0.5408(10) 0.3723(5) 0.5093(3) 0.044(3) Uani 0.6 1 d . U P E 1
H97 H 0.497392 0.364464 0.530314 0.053 Uiso 0.6 1 calc R U P E 1
C98 C 0.5587(12) 0.2785(5) 0.4150(4) 0.038(3) Uani 0.6 1 d . U P E 1
H98A H 0.486815 0.289311 0.418828 0.046 Uiso 0.6 1 calc R U P E 1
H98B H 0.575192 0.253794 0.434962 0.046 Uiso 0.6 1 calc R U P E 1
C99 C 0.5698(9) 0.2557(4) 0.3760(4) 0.037(2) Uani 0.6 1 d . U P E 1
C100 C 0.6582(10) 0.2331(5) 0.3637(4) 0.042(2) Uani 0.6 1 d . U P E 1
H100 H 0.717521 0.232882 0.379569 0.050 Uiso 0.6 1 calc R U P E 1
C101 C 0.6610(12) 0.2112(6) 0.3290(4) 0.040(3) Uani 0.6 1 d . U P E 1
H101 H 0.723500 0.197460 0.319846 0.048 Uiso 0.6 1 calc R U P E 1
C102 C 0.5705(13) 0.2084(7) 0.3058(4) 0.032(3) Uani 0.6 1 d . U P E 1
H102 H 0.571403 0.189471 0.282911 0.038 Uiso 0.6 1 calc R U P E 1
C103 C 0.4850(12) 0.2548(6) 0.3518(4) 0.035(3) Uani 0.6 1 d . U P E 1
H103 H 0.423544 0.270418 0.360113 0.042 Uiso 0.6 1 calc R U P E 1
O3' O 0.3590(9) 0.4218(3) 0.3116(3) 0.049(3) Uani 0.5 1 d . U P C 2
C18' C 0.1801(15) 0.2149(7) 0.4726(6) 0.061(5) Uani 0.5 1 d . U P D 2
H18' H 0.121802 0.202774 0.459208 0.074 Uiso 0.5 1 calc R U P D 2
C19' C 0.1694(17) 0.2496(7) 0.5040(6) 0.070(5) Uani 0.5 1 d . U P D 2
H19' H 0.104421 0.255396 0.515604 0.084 Uiso 0.5 1 calc R U P D 2
C58' C 0.1911(10) 0.6618(6) 0.5558(3) 0.041(4) Uani 0.5 1 d DG U P C 2
C59' C 0.1198(8) 0.6501(6) 0.5275(3) 0.048(4) Uani 0.5 1 d DG U P C 2
H59' H 0.049656 0.658724 0.530804 0.057 Uiso 0.5 1 calc R U P C 2
C60' C 0.1513(9) 0.6257(5) 0.4945(3) 0.054(3) Uani 0.5 1 d DG U P C 2
H60' H 0.102543 0.617643 0.475185 0.065 Uiso 0.5 1 calc R U P C 2
C61' C 0.2540(10) 0.6130(5) 0.4897(3) 0.048(3) Uani 0.5 1 d DG U P C 2
C62' C 0.3253(8) 0.6248(5) 0.5180(4) 0.052(4) Uani 0.5 1 d DG U P C 2
H62' H 0.395442 0.616157 0.514702 0.063 Uiso 0.5 1 calc R U P C 2
C63' C 0.2938(9) 0.6492(6) 0.5510(3) 0.043(4) Uani 0.5 1 d DG U P C 2
H63' H 0.342556 0.657238 0.570322 0.051 Uiso 0.5 1 calc R U P C 2
C64' C 0.2856(14) 0.5845(6) 0.4566(4) 0.054(3) Uani 0.5 1 d D U P C 2
C65' C 0.3071(14) 0.5572(5) 0.4300(4) 0.059(4) Uani 0.5 1 d D U P C 2
C66' C 0.3200(13) 0.5247(5) 0.3982(4) 0.058(3) Uani 0.5 1 d D U P C 2
C67' C 0.2600(13) 0.4819(5) 0.3950(4) 0.057(3) Uani 0.5 1 d D U P C 2
H67A H 0.267654 0.463631 0.419455 0.069 Uiso 0.5 1 calc R U P C 2
H67B H 0.187388 0.492608 0.393591 0.069 Uiso 0.5 1 calc R U P C 2
C68' C 0.2746(13) 0.4491(5) 0.3664(4) 0.057(3) Uani 0.5 1 d D U P C 2
H68' H 0.234229 0.420022 0.365169 0.069 Uiso 0.5 1 calc R U P C 2
C69' C 0.3512(13) 0.4585(5) 0.3379(4) 0.048(3) Uani 0.5 1 d D U P C 2
C70' C 0.3984(15) 0.5014(5) 0.3388(4) 0.047(4) Uani 0.5 1 d D U P C 2
H70' H 0.442999 0.510122 0.318313 0.056 Uiso 0.5 1 calc R U P C 2
C71' C 0.3846(17) 0.5346(5) 0.3691(4) 0.051(4) Uani 0.5 1 d D U P C 2
H71' H 0.421704 0.564678 0.369071 0.061 Uiso 0.5 1 calc R U P C 2
O4' O 0.5550(15) 0.3031(7) 0.4124(5) 0.055(3) Uani 0.4 1 d . U P E 2
C91' C 0.5503(18) 0.4406(7) 0.5376(5) 0.041(5) Uani 0.4 1 d D U P E 2
C92' C 0.5547(11) 0.4022(5) 0.5040(3) 0.046(4) Uani 0.4 1 d DG U P E 2
C93' C 0.6384(9) 0.4026(5) 0.4793(4) 0.045(4) Uani 0.4 1 d G U P E 2
H93' H 0.693669 0.424721 0.483598 0.054 Uiso 0.4 1 calc R U P E 2
C94' C 0.6413(9) 0.3705(6) 0.4482(3) 0.047(4) Uani 0.4 1 d G U P E 2
H94' H 0.698584 0.370776 0.431283 0.057 Uiso 0.4 1 calc R U P E 2
C95' C 0.5605(12) 0.3381(5) 0.4419(3) 0.050(3) Uani 0.4 1 d G U P E 2
C96' C 0.4767(10) 0.3377(4) 0.4666(4) 0.049(4) Uani 0.4 1 d G U P E 2
H96B H 0.421474 0.315525 0.462297 0.059 Uiso 0.4 1 calc R U P E 2
C97' C 0.4738(9) 0.3697(5) 0.4977(3) 0.047(3) Uani 0.4 1 d G U P E 2
H97B H 0.416557 0.369469 0.514613 0.056 Uiso 0.4 1 calc R U P E 2
C98' C 0.6409(15) 0.2990(7) 0.3875(5) 0.046(3) Uani 0.4 1 d . U P E 2
H98C H 0.701814 0.287344 0.401956 0.055 Uiso 0.4 1 calc R U P E 2
H98D H 0.657287 0.331333 0.375996 0.055 Uiso 0.4 1 calc R U P E 2
C99' C 0.6124(14) 0.2617(7) 0.3559(5) 0.036(3) Uani 0.4 1 d . U P E 2
C1A0 C 0.6816(16) 0.2335(9) 0.3402(7) 0.042(4) Uani 0.4 1 d . U P E 2
H1A0 H 0.750408 0.234650 0.349292 0.051 Uiso 0.4 1 calc R U P E 2
C1A1 C 0.6568(19) 0.2020(8) 0.3107(6) 0.042(4) Uani 0.4 1 d . U P E 2
H1A1 H 0.706345 0.179370 0.301328 0.050 Uiso 0.4 1 calc R U P E 2
C1A2 C 0.554(2) 0.2035(12) 0.2939(8) 0.042(5) Uani 0.4 1 d . U P E 2
H1A2 H 0.535633 0.187204 0.270749 0.050 Uiso 0.4 1 calc R U P E 2
C1A3 C 0.5116(18) 0.2595(10) 0.3415(7) 0.033(4) Uani 0.4 1 d . U P E 2
H1A3 H 0.461265 0.280624 0.352315 0.039 Uiso 0.4 1 calc R U P E 2
O1A O 0.1745(4) 0.54057(17) 0.60196(13) 0.0428(12) Uani 1 1 d D . . . .
O2A O 0.2739(4) 0.3018(2) 0.35835(15) 0.0538(13) Uani 1 1 d D U . . .
C1A C 0.208(2) 0.5079(8) 0.5794(5) 0.077(7) Uani 0.5 1 d D U P F 1
H1A H 0.220850 0.476935 0.591176 0.092 Uiso 0.5 1 calc R U P F 1
N1A N 0.2283(17) 0.5095(6) 0.5418(5) 0.089(5) Uani 0.5 1 d D U P F 1
H1AA H 0.248327 0.536389 0.529876 0.106 Uiso 0.5 1 calc R U P F 1
C2A C 0.2134(19) 0.4597(5) 0.5212(3) 0.069(4) Uani 0.5 1 d D U P F 1
H2AA H 0.273761 0.438140 0.525481 0.083 Uiso 0.5 1 calc R U P F 1
H2AB H 0.151472 0.442725 0.531083 0.083 Uiso 0.5 1 calc R U P F 1
C3A C 0.2013(13) 0.4712(5) 0.4784(3) 0.049(3) Uani 0.5 1 d D U P F 1
H3AA H 0.245503 0.499703 0.471938 0.059 Uiso 0.5 1 calc R U P F 1
H3AB H 0.129156 0.480953 0.473465 0.059 Uiso 0.5 1 calc R U P F 1
C4A C 0.2292(13) 0.4279(4) 0.4517(3) 0.048(3) Uani 0.5 1 d D U P F 1
H4AA H 0.302277 0.419008 0.455510 0.057 Uiso 0.5 1 calc R U P F 1
H4AB H 0.186782 0.398932 0.458472 0.057 Uiso 0.5 1 calc R U P F 1
C5A C 0.2112(11) 0.4415(4) 0.4095(3) 0.044(3) Uani 0.5 1 d D U P F 1
H5AA H 0.253246 0.470691 0.403064 0.053 Uiso 0.5 1 calc R U P F 1
H5AB H 0.138043 0.450477 0.405981 0.053 Uiso 0.5 1 calc R U P F 1
C6A C 0.2383(11) 0.3995(4) 0.3819(4) 0.047(3) Uani 0.5 1 d D U P F 1
H6AA H 0.228445 0.410622 0.355118 0.056 Uiso 0.5 1 calc R U P F 1
H6AB H 0.311441 0.390397 0.385212 0.056 Uiso 0.5 1 calc R U P F 1
N2A N 0.1736(9) 0.3564(4) 0.3892(3) 0.044(3) Uani 0.5 1 d D U P F 1
H7NA H 0.116342 0.360594 0.402233 0.066 Uiso 0.5 1 calc R U P F 1
C7A C 0.1965(11) 0.3110(6) 0.3772(5) 0.037(3) Uani 0.5 1 d D U P F 1
H7A H 0.151117 0.284771 0.383420 0.045 Uiso 0.5 1 calc R U P F 1
C1A' C 0.2227(14) 0.5174(7) 0.5776(5) 0.047(4) Uani 0.5 1 d D U P F 2
H1A' H 0.295456 0.516089 0.579623 0.057 Uiso 0.5 1 calc R U P F 2
N1A' N 0.1777(10) 0.4938(5) 0.5482(4) 0.058(3) Uani 0.5 1 d D U P F 2
H1AD H 0.112314 0.490106 0.542432 0.070 Uiso 0.5 1 calc R U P F 2
C2A' C 0.2770(11) 0.4745(7) 0.5270(5) 0.067(4) Uani 0.5 1 d D U P F 2
H2AC H 0.310865 0.499563 0.510730 0.081 Uiso 0.5 1 calc R U P F 2
H2AD H 0.327254 0.458371 0.544271 0.081 Uiso 0.5 1 calc R U P F 2
C3A' C 0.2104(14) 0.4388(7) 0.5049(5) 0.071(4) Uani 0.5 1 d D U P F 2
H3AC H 0.163769 0.457587 0.487909 0.085 Uiso 0.5 1 calc R U P F 2
H3AD H 0.167486 0.420018 0.523210 0.085 Uiso 0.5 1 calc R U P F 2
C4A' C 0.2724(12) 0.4024(6) 0.4804(5) 0.066(4) Uani 0.5 1 d D U P F 2
H4AC H 0.319114 0.420443 0.462977 0.079 Uiso 0.5 1 calc R U P F 2
H4AD H 0.314220 0.380777 0.497128 0.079 Uiso 0.5 1 calc R U P F 2
C5A' C 0.1958(12) 0.3717(6) 0.4573(5) 0.064(4) Uani 0.5 1 d D U P F 2
H5AC H 0.154110 0.393629 0.440719 0.076 Uiso 0.5 1 calc R U P F 2
H5AD H 0.148835 0.354159 0.474888 0.076 Uiso 0.5 1 calc R U P F 2
C6A' C 0.2539(12) 0.3345(7) 0.4323(5) 0.069(4) Uani 0.5 1 d D U P F 2
H6AC H 0.301296 0.351919 0.414728 0.083 Uiso 0.5 1 calc R U P F 2
H6AD H 0.295037 0.312230 0.448777 0.083 Uiso 0.5 1 calc R U P F 2
N2A' N 0.1786(11) 0.3058(6) 0.4101(4) 0.065(3) Uani 0.5 1 d D U P F 2
H7ND H 0.124239 0.294207 0.422064 0.078 Uiso 0.5 1 calc R U P F 2
C7A' C 0.1884(13) 0.2966(8) 0.3730(6) 0.053(4) Uani 0.5 1 d D U P F 2
H7A' H 0.131211 0.286229 0.358068 0.064 Uiso 0.5 1 calc R U P F 2
B1A B -0.0127(6) 0.1937(3) 0.3783(2) 0.048(2) Uani 1 1 d D . . . .
F1A F -0.0042(4) 0.14569(17) 0.38955(18) 0.0838(18) Uani 1 1 d D . . . .
F2A F 0.0685(4) 0.2065(2) 0.35526(16) 0.0763(16) Uani 1 1 d D . . . .
F3A F -0.0033(5) 0.2244(2) 0.41046(16) 0.0912(18) Uani 1 1 d D . . . .
F4A F -0.1039(4) 0.2039(2) 0.36096(19) 0.0870(19) Uani 1 1 d D . . . .
B2A B 1.4863(10) 0.1669(4) 0.1971(4) 0.082(4) Uani 0.6 1 d D U P G 1
F5A F 1.4152(8) 0.1609(5) 0.2254(3) 0.075(4) Uani 0.6 1 d D U P G 1
F6A F 1.5254(12) 0.1228(4) 0.1852(5) 0.115(6) Uani 0.6 1 d D U P G 1
F7A F 1.5683(8) 0.1946(4) 0.2114(3) 0.112(3) Uani 0.6 1 d D U P G 1
F8A F 1.4431(11) 0.1919(4) 0.1674(3) 0.108(5) Uani 0.6 1 d D U P G 1
B2A' B 1.4203(12) 0.1439(5) 0.1972(4) 0.083(5) Uani 0.4 1 d D U P H 2
F5A' F 1.4631(14) 0.1667(7) 0.2281(4) 0.082(5) Uani 0.4 1 d D U P H 2
F6A' F 1.4876(15) 0.1123(7) 0.1798(6) 0.105(7) Uani 0.4 1 d D U P H 2
F7A' F 1.3380(11) 0.1147(5) 0.2091(4) 0.094(4) Uani 0.4 1 d D U P H 2
F8A' F 1.3852(14) 0.1782(6) 0.1718(4) 0.101(7) Uani 0.4 1 d D U P H 2
Cl1S Cl 0.6658(18) 0.6184(7) 0.4893(8) 0.119(4) Uani 0.4 1 d D U P I 1
Cl2S Cl 0.6040(7) 0.7117(4) 0.5392(3) 0.099(3) Uani 0.4 1 d D U P I 1
C1S C 0.7491(11) 0.6664(5) 0.4966(5) 0.071(4) Uani 0.4 1 d DG U P I 1
C2S C 0.8445(12) 0.6641(6) 0.4788(5) 0.069(4) Uani 0.4 1 d DG U P I 1
H2S H 0.862935 0.635921 0.464153 0.083 Uiso 0.4 1 calc R U P I 1
C3S C 0.9131(10) 0.7031(7) 0.4823(5) 0.072(5) Uani 0.4 1 d DG U P I 1
H3S H 0.978347 0.701508 0.470145 0.087 Uiso 0.4 1 calc R U P I 1
C4S C 0.8862(10) 0.7443(6) 0.5037(5) 0.078(5) Uani 0.4 1 d DG U P I 1
H4S H 0.933048 0.770926 0.506107 0.093 Uiso 0.4 1 calc R U P I 1
C5S C 0.7907(10) 0.7466(5) 0.5215(5) 0.074(5) Uani 0.4 1 d DG U P I 1
H5S H 0.772338 0.774756 0.536078 0.088 Uiso 0.4 1 calc R U P I 1
C6S C 0.7222(9) 0.7076(5) 0.5179(5) 0.075(4) Uani 0.4 1 d DG U P I 1
Cl1L Cl 0.6563(19) 0.6071(7) 0.4971(8) 0.119(4) Uani 0.4 1 d D U P J 3
Cl2L Cl 0.5895(7) 0.6899(3) 0.5564(3) 0.094(3) Uani 0.4 1 d D U P J 3
C1L C 0.7256(15) 0.6603(7) 0.5027(6) 0.096(5) Uani 0.4 1 d DG U P J 3
C2L C 0.8149(16) 0.6659(8) 0.4813(7) 0.100(6) Uani 0.4 1 d DG U P J 3
H2L H 0.833387 0.641681 0.462843 0.120 Uiso 0.4 1 calc R U P J 3
C3L C 0.8771(14) 0.7069(9) 0.4867(7) 0.103(6) Uani 0.4 1 d DG U P J 3
H3L H 0.938052 0.710704 0.472038 0.124 Uiso 0.4 1 calc R U P J 3
C4L C 0.8500(13) 0.7423(8) 0.5137(6) 0.099(6) Uani 0.4 1 d DG U P J 3
H4L H 0.892477 0.770342 0.517395 0.119 Uiso 0.4 1 calc R U P J 3
C5L C 0.7607(13) 0.7367(6) 0.5351(5) 0.093(5) Uani 0.4 1 d DG U P J 3
H5L H 0.742239 0.760956 0.553559 0.111 Uiso 0.4 1 calc R U P J 3
C6L C 0.6986(12) 0.6957(6) 0.5297(5) 0.091(5) Uani 0.4 1 d DG U P J 3
Cl1M Cl 0.5786(16) 0.5453(7) 0.4786(6) 0.131(6) Uani 0.2 1 d D U P K 2
Cl2M Cl 0.5178(10) 0.6423(5) 0.4338(5) 0.098(4) Uani 0.2 1 d D U P K 2
C1M C 0.6524(17) 0.5677(8) 0.4418(8) 0.079(6) Uani 0.2 1 d DG U P K 2
C2M C 0.7422(18) 0.5426(9) 0.4324(8) 0.076(6) Uani 0.2 1 d DG U P K 2
H2M H 0.759313 0.513025 0.445459 0.091 Uiso 0.2 1 calc R U P K 2
C3M C 0.8069(17) 0.5609(11) 0.4041(9) 0.078(7) Uani 0.2 1 d DG U P K 2
H3M H 0.868272 0.543821 0.397741 0.094 Uiso 0.2 1 calc R U P K 2
C4M C 0.7819(18) 0.6043(11) 0.3851(8) 0.080(7) Uani 0.2 1 d DG U P K 2
H4M H 0.826133 0.616755 0.365687 0.096 Uiso 0.2 1 calc R U P K 2
C5M C 0.6921(18) 0.6293(9) 0.3944(8) 0.076(6) Uani 0.2 1 d DG U P K 2
H5M H 0.675034 0.658893 0.381353 0.092 Uiso 0.2 1 calc R U P K 2
C6M C 0.6274(16) 0.6110(8) 0.4227(8) 0.076(6) Uani 0.2 1 d DG U P K 2
Cl1T Cl 0.9356(4) 0.5363(2) 0.26441(18) 0.0931(17) Uani 0.5 1 d D U P L 1
Cl2T Cl 1.1056(7) 0.5472(3) 0.3303(2) 0.140(3) Uani 0.5 1 d D U P L 1
C1T C 1.0329(11) 0.5788(6) 0.2622(4) 0.077(4) Uani 0.5 1 d D U P L 1
C2T C 1.0422(11) 0.6053(6) 0.2281(3) 0.073(4) Uani 0.5 1 d D U P L 1
H2T H 0.996105 0.598910 0.207589 0.088 Uiso 0.5 1 calc R U P L 1
C3T C 1.1174(10) 0.6406(5) 0.2239(3) 0.064(4) Uani 0.5 1 d D U P L 1
H3T H 1.119708 0.660636 0.201558 0.077 Uiso 0.5 1 calc R U P L 1
C4T C 1.1901(11) 0.6463(6) 0.2529(4) 0.065(4) Uani 0.5 1 d D U P L 1
H4T H 1.245983 0.668357 0.249315 0.078 Uiso 0.5 1 calc R U P L 1
C5T C 1.1819(10) 0.6203(5) 0.2870(4) 0.075(4) Uani 0.5 1 d D U P L 1
H5T H 1.226997 0.627196 0.307725 0.090 Uiso 0.5 1 calc R U P L 1
C6T C 1.1070(14) 0.5839(7) 0.2905(4) 0.084(4) Uani 0.5 1 d D U P L 1
Cl1U Cl 0.9768(10) 0.5897(6) 0.2272(4) 0.144(5) Uani 0.3 1 d D U P M 2
Cl2U Cl 0.9903(11) 0.5322(5) 0.3060(4) 0.144(5) Uani 0.3 1 d D U P M 2
C1U C 1.0738(17) 0.6004(11) 0.2594(6) 0.089(6) Uani 0.3 1 d D U P M 2
C2U C 1.1524(17) 0.6322(10) 0.2490(5) 0.075(6) Uani 0.3 1 d D U P M 2
H2U H 1.157365 0.643924 0.223419 0.090 Uiso 0.3 1 calc R U P M 2
C3U C 1.2237(15) 0.6468(7) 0.2764(6) 0.060(6) Uani 0.3 1 d D U P M 2
H3U H 1.262975 0.675963 0.272893 0.072 Uiso 0.3 1 calc R U P M 2
C4U C 1.2367(15) 0.6181(10) 0.3091(6) 0.077(6) Uani 0.3 1 d D U P M 2
H4U H 1.297975 0.620426 0.323815 0.092 Uiso 0.3 1 calc R U P M 2
C5U C 1.1590(17) 0.5860(10) 0.3198(5) 0.077(6) Uani 0.3 1 d D U P M 2
H5U H 1.160850 0.570537 0.344291 0.093 Uiso 0.3 1 calc R U P M 2
C6U C 1.078(2) 0.5765(14) 0.2947(7) 0.091(6) Uani 0.3 1 d D U P M 2
Cl1Z Cl 0.6856(5) 0.3377(3) 0.3011(2) 0.0659(19) Uani 0.35 1 d D U P N 2
Cl2Z Cl 0.7930(7) 0.4241(4) 0.2564(2) 0.078(2) Uani 0.35 1 d D U P N 2
C1Z C 0.6866(16) 0.3965(3) 0.3190(4) 0.075(4) Uani 0.35 1 d DG U P N 2
C2Z C 0.6339(15) 0.4059(4) 0.3530(4) 0.080(4) Uani 0.35 1 d DG U P N 2
H2Z H 0.606532 0.379366 0.367506 0.095 Uiso 0.35 1 calc R U P N 2
C3Z C 0.6214(15) 0.4540(5) 0.3656(4) 0.084(4) Uani 0.35 1 d DG U P N 2
H3Z H 0.585451 0.460394 0.388843 0.101 Uiso 0.35 1 calc R U P N 2
C4Z C 0.6615(16) 0.4928(4) 0.3444(4) 0.086(4) Uani 0.35 1 d DG U P N 2
H4Z H 0.652967 0.525687 0.353045 0.103 Uiso 0.35 1 calc R U P N 2
C5Z C 0.7142(16) 0.4834(3) 0.3104(5) 0.081(4) Uani 0.35 1 d DG U P N 2
H5Z H 0.741564 0.509953 0.295909 0.097 Uiso 0.35 1 calc R U P N 2
C6Z C 0.7267(17) 0.4353(4) 0.2978(4) 0.079(4) Uani 0.35 1 d DG U P N 2
Cl1N Cl 1.0373(9) 0.6239(3) 0.2063(2) 0.054(3) Uani 0.2 1 d D U P O 3
Cl2N Cl 1.2335(14) 0.6650(7) 0.2496(6) 0.131(6) Uani 0.2 1 d D U P O 3
C1N C 1.0712(10) 0.6039(4) 0.2513(3) 0.081(5) Uani 0.2 1 d D U P O 3
C2N C 1.0102(15) 0.5686(6) 0.2690(5) 0.085(6) Uani 0.2 1 d D U P O 3
H2N H 0.951331 0.556176 0.256066 0.102 Uiso 0.2 1 calc R U P O 3
C3N C 1.035(2) 0.5513(9) 0.3053(5) 0.091(6) Uani 0.2 1 d D U P O 3
H3N H 0.992411 0.527194 0.317134 0.109 Uiso 0.2 1 calc R U P O 3
C4N C 1.121(2) 0.5693(9) 0.3244(5) 0.093(6) Uani 0.2 1 d D U P O 3
H4N H 1.137211 0.557415 0.349265 0.112 Uiso 0.2 1 calc R U P O 3
C5N C 1.1819(17) 0.6045(8) 0.3069(5) 0.091(6) Uani 0.2 1 d D U P O 3
H5N H 1.240736 0.616916 0.319821 0.109 Uiso 0.2 1 calc R U P O 3
C6N C 1.1570(11) 0.6217(5) 0.2704(4) 0.090(6) Uani 0.2 1 d D U P O 3
Cl1W Cl 0.6762(12) 0.2901(6) 0.2583(6) 0.131(6) Uani 0.22 1 d D U P P 3
Cl2W Cl 0.7969(11) 0.3635(5) 0.2096(5) 0.109(5) Uani 0.22 1 d D U P P 3
C1W C 0.692(3) 0.3494(8) 0.2746(6) 0.105(9) Uani 0.22 1 d D U P P 3
C2W C 0.687(5) 0.3583(11) 0.3138(6) 0.101(10) Uani 0.22 1 d D U P P 3
H2W H 0.666454 0.332751 0.330810 0.121 Uiso 0.22 1 calc R U P P 3
C3W C 0.712(5) 0.4045(12) 0.3281(7) 0.094(10) Uani 0.22 1 d D U P P 3
H3W H 0.704444 0.411057 0.354777 0.113 Uiso 0.22 1 calc R U P P 3
C4W C 0.747(5) 0.4412(11) 0.3036(9) 0.108(10) Uani 0.22 1 d D U P P 3
H4W H 0.760647 0.473198 0.313260 0.130 Uiso 0.22 1 calc R U P P 3
C5W C 0.762(5) 0.4308(8) 0.2649(10) 0.114(10) Uani 0.22 1 d D U P P 3
H5W H 0.783777 0.455856 0.247814 0.137 Uiso 0.22 1 calc R U P P 3
C6W C 0.744(4) 0.3834(7) 0.2515(8) 0.112(9) Uani 0.22 1 d D U P P 3
Cl1Y Cl 0.8385(8) 0.4633(4) 0.2540(3) 0.073(3) Uani 0.22 1 d D U P Q 4
Cl2Y Cl 0.7223(12) 0.4453(8) 0.3308(4) 0.126(6) Uani 0.22 1 d D U P Q 4
C1Y C 0.782(3) 0.4074(7) 0.2632(6) 0.081(8) Uani 0.22 1 d DG U P Q 4
C2Y C 0.778(3) 0.3728(8) 0.2339(6) 0.072(8) Uani 0.22 1 d DG U P Q 4
H2Y H 0.817518 0.377497 0.211235 0.087 Uiso 0.22 1 calc R U P Q 4
C3Y C 0.716(3) 0.3315(8) 0.2376(7) 0.079(8) Uani 0.22 1 d DG U P Q 4
H3Y H 0.713132 0.307842 0.217516 0.095 Uiso 0.22 1 calc R U P Q 4
C4Y C 0.658(2) 0.3247(9) 0.2707(8) 0.087(8) Uani 0.22 1 d DG U P Q 4
H4Y H 0.615597 0.296394 0.273222 0.104 Uiso 0.22 1 calc R U P Q 4
C5Y C 0.662(3) 0.3592(9) 0.3000(7) 0.090(8) Uani 0.22 1 d DG U P Q 4
H5Y H 0.622445 0.354602 0.322649 0.108 Uiso 0.22 1 calc R U P Q 4
C6Y C 0.724(3) 0.4006(8) 0.2963(6) 0.092(8) Uani 0.22 1 d DG U P Q 4
Cl1F Cl 0.9840(4) 0.06474(18) 0.08904(12) 0.0667(12) Uani 0.5 1 d D U P R 1
Cl2F Cl 1.0569(6) 0.16866(17) 0.11936(13) 0.093(2) Uani 0.5 1 d D U P R 1
C1F C 1.1082(6) 0.0749(3) 0.1036(5) 0.057(4) Uani 0.5 1 d D U P R 1
C2F C 1.1789(8) 0.0367(4) 0.1008(6) 0.070(5) Uani 0.5 1 d D U P R 1
H2F H 1.156798 0.004778 0.093244 0.084 Uiso 0.5 1 calc R U P R 1
C3F C 1.2817(8) 0.0452(5) 0.1091(6) 0.087(6) Uani 0.5 1 d D U P R 1
H3F H 1.332168 0.021289 0.102633 0.105 Uiso 0.5 1 calc R U P R 1
C4F C 1.3105(9) 0.0889(5) 0.1269(7) 0.104(8) Uani 0.5 1 d D U P R 1
H4F H 1.375321 0.091589 0.139198 0.125 Uiso 0.5 1 calc R U P R 1
C5F C 1.2431(8) 0.1286(4) 0.1264(6) 0.091(7) Uani 0.5 1 d D U P R 1
H5F H 1.266704 0.160709 0.132465 0.109 Uiso 0.5 1 calc R U P R 1
C6F C 1.1405(7) 0.1206(3) 0.1169(4) 0.059(4) Uani 0.5 1 d D U P R 1
Cl1Q Cl 0.680(3) 0.3106(16) 0.2857(10) 0.097(9) Uani 0.08 1 d D U P S 1
Cl2Q Cl 0.788(4) 0.3969(13) 0.2427(13) 0.098(9) Uani 0.08 1 d D U P S 1
C1Q C 0.711(5) 0.3054(14) 0.2380(11) 0.097(9) Uani 0.08 1 d D U P S 1
C2Q C 0.708(8) 0.2589(16) 0.2214(17) 0.097(9) Uani 0.08 1 d D U P S 1
H2Q H 0.685346 0.231411 0.235989 0.116 Uiso 0.08 1 calc R U P S 1
C3Q C 0.738(8) 0.253(2) 0.1834(17) 0.097(9) Uani 0.08 1 d D U P S 1
H3Q H 0.720058 0.223576 0.169928 0.117 Uiso 0.08 1 calc R U P S 1
C4Q C 0.793(8) 0.290(2) 0.1653(15) 0.098(9) Uani 0.08 1 d D U P S 1
H4Q H 0.815584 0.285749 0.139487 0.117 Uiso 0.08 1 calc R U P S 1
C5Q C 0.816(7) 0.333(2) 0.1853(16) 0.098(9) Uani 0.08 1 d D U P S 1
H5Q H 0.867183 0.354704 0.175877 0.117 Uiso 0.08 1 calc R U P S 1
C6Q C 0.764(5) 0.3430(15) 0.2192(12) 0.097(9) Uani 0.08 1 d D U P S 1
Cl1R Cl 0.9329(6) 0.2823(3) 0.1445(2) 0.081(2) Uani 0.4 1 d D U P T 2
Cl2R Cl 0.7506(7) 0.2988(4) 0.2047(2) 0.135(4) Uani 0.4 1 d D U P T 2
C1R C 0.8234(12) 0.2470(8) 0.1443(6) 0.086(5) Uani 0.4 1 d D U P T 2
C2R C 0.8109(13) 0.2137(7) 0.1143(5) 0.089(6) Uani 0.4 1 d D U P T 2
H2R H 0.862496 0.210988 0.095155 0.107 Uiso 0.4 1 calc R U P T 2
C3R C 0.7238(15) 0.1845(8) 0.1122(6) 0.089(6) Uani 0.4 1 d D U P T 2
H3R H 0.717643 0.160316 0.092662 0.107 Uiso 0.4 1 calc R U P T 2
C4R C 0.6455(14) 0.1906(8) 0.1389(6) 0.102(6) Uani 0.4 1 d D U P T 2
H4R H 0.584730 0.171367 0.137085 0.122 Uiso 0.4 1 calc R U P T 2
C5R C 0.6562(12) 0.2249(8) 0.1682(6) 0.098(6) Uani 0.4 1 d D U P T 2
H5R H 0.603146 0.228689 0.186672 0.117 Uiso 0.4 1 calc R U P T 2
C6R C 0.7443(12) 0.2539(8) 0.1705(6) 0.096(6) Uani 0.4 1 d D U P T 2
Cl1O Cl 0.8813(19) 0.2964(7) 0.1599(7) 0.093(7) Uani 0.13 1 d D U P U 3
Cl2O Cl 1.0461(14) 0.2299(11) 0.1197(12) 0.068(4) Uani 0.13 1 d D U P U 3
C1O C 0.8484(16) 0.2408(11) 0.1401(14) 0.047(6) Uani 0.13 1 d DG U P U 3
C2O C 0.7469(16) 0.2253(13) 0.1427(14) 0.039(5) Uani 0.13 1 d DG U P U 3
H2O H 0.697315 0.245437 0.155040 0.046 Uiso 0.13 1 calc R U P U 3
C3O C 0.718(2) 0.1802(14) 0.1272(15) 0.038(6) Uani 0.13 1 d DG U P U 3
H3O H 0.648559 0.169592 0.128961 0.045 Uiso 0.13 1 calc R U P U 3
C4O C 0.791(2) 0.1507(11) 0.1091(14) 0.041(7) Uani 0.13 1 d DG U P U 3
H4O H 0.770729 0.119892 0.098533 0.049 Uiso 0.13 1 calc R U P U 3
C5O C 0.892(2) 0.1662(10) 0.1065(13) 0.044(7) Uani 0.13 1 d DG U P U 3
H5O H 0.940610 0.146460 0.094444 0.053 Uiso 0.13 1 d R U P U 3
C6O C 0.9210(17) 0.2113(11) 0.1220(14) 0.047(6) Uani 0.13 1 d DG U P U 3
Cl1K Cl 0.9728(17) 0.1371(8) 0.0822(6) 0.060(5) Uiso 0.1 1 d G U P V 4
Cl2K Cl 1.019(2) 0.2380(12) 0.1213(16) 0.068(4) Uani 0.1 1 d G U P V 4
C1K C 0.875(4) 0.1743(18) 0.1035(17) 0.040(6) Uani 0.1 1 d G U P V 4
C2K C 0.777(4) 0.1551(17) 0.1048(19) 0.036(7) Uani 0.1 1 d G U P V 4
H2K H 0.760937 0.125659 0.091261 0.044 Uiso 0.1 1 calc R U P V 4
C3K C 0.701(3) 0.179(2) 0.126(2) 0.034(6) Uani 0.1 1 d G U P V 4
H3K H 0.632981 0.165754 0.126594 0.041 Uiso 0.1 1 calc R U P V 4
C4K C 0.723(3) 0.222(2) 0.1455(19) 0.039(5) Uani 0.1 1 d G U P V 4
H4K H 0.671536 0.238245 0.159865 0.046 Uiso 0.1 1 calc R U P V 4
C5K C 0.822(4) 0.2412(19) 0.1443(19) 0.039(6) Uani 0.1 1 d G U P V 4
H5K H 0.838045 0.270640 0.157803 0.046 Uiso 0.1 1 calc R U P V 4
C6K C 0.898(3) 0.217(2) 0.1233(19) 0.041(6) Uani 0.1 1 d G U P V 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 N7 2.018(5) . ?
Pd1 N6 2.031(5) . ?
Pd1 N8 2.032(5) . ?
Pd1 N5 2.034(5) . ?
N1 C4 1.364(9) . ?
N1 C1 1.375(9) . ?
C1 C2 1.373(11) . ?
C1 C83 1.494(11) . ?
O1 C17 1.377(8) . ?
O1 C20 1.436(9) . ?
C2 C3 1.388(12) . ?
N2 C27 1.363(9) . ?
N2 C30 1.369(9) . ?
O2 C43 1.390(9) . ?
O2 C46 1.415(10) . ?
C3 C4 1.354(11) . ?
N3 C53 1.356(10) . ?
N3 C56 1.397(9) . ?
C4 C5 1.519(10) . ?
N4 C79 1.372(9) . ?
N4 C82 1.391(9) . ?
N5 C24 1.338(8) . ?
N5 C25 1.347(8) . ?
C5 C26 1.520(11) . ?
C5 C27 1.543(10) . ?
C5 C6 1.545(11) . ?
N6 C50 1.317(8) . ?
N6 C51 1.340(8) . ?
C6 C11 1.390(11) . ?
C6 C7 1.408(11) . ?
C7 C8 1.376(12) . ?
N7 C77 1.339(9) . ?
N7 C76 1.355(8) . ?
C8 C9 1.392(12) . ?
N8 C1A3 1.22(3) . ?
N8 C102 1.318(19) . ?
N8 C1A2 1.40(3) . ?
N8 C103 1.405(16) . ?
C9 C10 1.387(12) . ?
C9 C12 1.433(12) . ?
C10 C11 1.395(12) . ?
C12 C13 1.181(13) . ?
C13 C14 1.449(13) . ?
C14 C19' 1.24(2) . ?
C14 C15 1.345(11) . ?
C14 C19 1.519(16) . ?
C15 C16 1.387(10) . ?
C16 C17 1.368(10) . ?
C17 C18 1.302(14) . ?
C17 C18' 1.53(2) . ?
C20 C21 1.489(10) . ?
C21 C25 1.390(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.356(10) . ?
C23 C24 1.390(9) . ?
C27 C28 1.352(10) . ?
C28 C29 1.436(11) . ?
C29 C30 1.358(11) . ?
C30 C31 1.540(11) . ?
C31 C53 1.515(11) . ?
C31 C32 1.520(11) . ?
C31 C52 1.531(11) . ?
C32 C37 1.390(12) . ?
C32 C33 1.407(11) . ?
C33 C34 1.384(12) . ?
C34 C35 1.376(12) . ?
C35 C36 1.404(12) . ?
C35 C38 1.450(12) . ?
C36 C37 1.388(12) . ?
C38 C39 1.191(11) . ?
C39 C40 1.442(11) . ?
C40 C41 1.379(11) . ?
C40 C45 1.397(13) . ?
C41 C42 1.395(10) . ?
C42 C43 1.357(10) . ?
C43 C44 1.377(13) . ?
C44 C45 1.349(14) . ?
C46 C47 1.515(10) . ?
C47 C48 1.365(9) . ?
C47 C51 1.393(10) . ?
C48 C49 1.373(10) . ?
C49 C50 1.400(10) . ?
C53 C54 1.365(10) . ?
C54 C55 1.416(13) . ?
C55 C56 1.358(12) . ?
C56 C57 1.495(13) . ?
C57 C58' 1.488(10) . ?
C57 C79 1.523(11) . ?
C57 C78 1.557(9) . ?
C57 C58 1.653(13) . ?
C72 O3' 1.412(12) . ?
C72 C73 1.482(10) . ?
C72 O3 1.507(12) . ?
C73 C77 1.378(9) . ?
C73 C74 1.384(9) . ?
C74 C75 1.394(10) . ?
C75 C76 1.363(10) . ?
C79 C80 1.378(10) . ?
C80 C81 1.399(11) . ?
C81 C82 1.356(10) . ?
C82 C83 1.523(11) . ?
C83 C84 1.542(12) . ?
C83 C104 1.558(10) . ?
C84 C85 1.376(11) . ?
C84 C89 1.398(11) . ?
C85 C86 1.384(12) . ?
C86 C87 1.400(12) . ?
C87 C88 1.368(12) . ?
C87 C90 1.443(12) . ?
C88 C89 1.395(12) . ?
C90 C91 1.115(11) . ?
C90 C91' 1.265(12) . ?
O3 C69 1.369(14) . ?
C18 C19 1.371(17) . ?
C58 C63 1.388(7) . ?
C58 C59 1.388(6) . ?
C59 C60 1.390(6) . ?
C60 C61 1.390(6) . ?
C61 C62 1.390(6) . ?
C61 C64 1.449(12) . ?
C62 C63 1.391(6) . ?
C64 C65 1.220(14) . ?
C65 C66 1.425(14) . ?
C66 C71 1.345(15) . ?
C66 C67 1.406(15) . ?
C67 C68 1.354(14) . ?
C68 C69 1.430(14) . ?
C69 C70 1.318(14) . ?
C70 C71 1.399(12) . ?
O4 C95 1.365(15) . ?
O4 C98 1.430(16) . ?
C91 C92 1.450(12) . ?
C92 C97 1.343(19) . ?
C92 C93 1.41(2) . ?
C93 C94 1.34(2) . ?
C94 C95 1.398(19) . ?
C95 C96 1.364(19) . ?
C96 C97 1.357(18) . ?
C98 C99 1.499(19) . ?
C99 C100 1.375(18) . ?
C99 C103 1.389(19) . ?
C100 C101 1.35(2) . ?
C101 C102 1.43(2) . ?
O3' C69' 1.360(14) . ?
C18' C19' 1.45(3) . ?
C58' C59' 1.3900 . ?
C58' C63' 1.3900 . ?
C59' C60' 1.3900 . ?
C60' C61' 1.3900 . ?
C61' C62' 1.3900 . ?
C61' C64' 1.450(11) . ?
C62' C63' 1.3900 . ?
C64' C65' 1.220(14) . ?
C65' C66' 1.424(14) . ?
C66' C71' 1.346(15) . ?
C66' C67' 1.406(15) . ?
C67' C68' 1.351(15) . ?
C68' C69' 1.430(15) . ?
C69' C70' 1.318(14) . ?
C70' C71' 1.398(12) . ?
O4' C95' 1.402(19) . ?
O4' C98' 1.42(3) . ?
C91' C92' 1.567(11) . ?
C92' C93' 1.3900 . ?
C92' C97' 1.3900 . ?
C93' C94' 1.3900 . ?
C94' C95' 1.3900 . ?
C95' C96' 1.3900 . ?
C96' C97' 1.3900 . ?
C98' C99' 1.54(2) . ?
C99' C1A0 1.30(3) . ?
C99' C1A3 1.41(3) . ?
C1A0 C1A1 1.37(3) . ?
C1A1 C1A2 1.46(3) . ?
O1A C1A' 1.230(11) . ?
O1A C1A 1.263(12) . ?
O2A C7A 1.227(11) . ?
O2A C7A' 1.232(12) . ?
C1A N1A 1.339(10) . ?
N1A C2A 1.544(10) . ?
C2A C3A 1.533(7) . ?
C3A C4A 1.543(7) . ?
C4A C5A 1.534(7) . ?
C5A C6A 1.535(7) . ?
C6A N2A 1.465(13) . ?
N2A C7A 1.337(15) . ?
C1A' N1A' 1.343(10) . ?
N1A' C2A' 1.577(10) . ?
C2A' C3A' 1.513(14) . ?
C3A' C4A' 1.533(13) . ?
C4A' C5A' 1.529(14) . ?
C5A' C6A' 1.534(13) . ?
C6A' N2A' 1.473(15) . ?
N2A' C7A' 1.322(17) . ?
B1A F4A 1.360(9) . ?
B1A F1A 1.366(8) . ?
B1A F2A 1.372(9) . ?
B1A F3A 1.404(9) . ?
B2A F5A 1.362(10) . ?
B2A F8A 1.362(10) . ?
B2A F6A 1.366(10) . ?
B2A F7A 1.397(11) . ?
B2A' F5A' 1.362(10) . ?
B2A' F8A' 1.364(10) . ?
B2A' F6A' 1.369(10) . ?
B2A' F7A' 1.396(10) . ?
Cl1S C1S 1.715(7) . ?
Cl2S C6S 1.711(7) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl1L C1L 1.716(7) . ?
Cl2L C6L 1.705(7) . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C2L C3L 1.3900 . ?
C3L C4L 1.3900 . ?
C4L C5L 1.3900 . ?
C5L C6L 1.3900 . ?
Cl1M C1M 1.717(7) . ?
Cl2M C6M 1.705(7) . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C2M C3M 1.3900 . ?
C3M C4M 1.3900 . ?
C4M C5M 1.3900 . ?
C5M C6M 1.3900 . ?
Cl1T C1T 1.716(7) . ?
Cl2T C6T 1.707(7) . ?
C1T C6T 1.386(5) . ?
C1T C2T 1.393(5) . ?
C2T C3T 1.379(5) . ?
C3T C4T 1.394(5) . ?
C4T C5T 1.385(5) . ?
C5T C6T 1.394(5) . ?
Cl1U C1U 1.714(7) . ?
Cl2U C6U 1.706(7) . ?
C1U C2U 1.388(5) . ?
C1U C6U 1.389(5) . ?
C2U C3U 1.389(5) . ?
C3U C4U 1.390(5) . ?
C4U C5U 1.388(5) . ?
C5U C6U 1.394(5) . ?
Cl1Z C1Z 1.717(6) . ?
Cl2Z C6Z 1.706(7) . ?
C1Z C2Z 1.3900 . ?
C1Z C6Z 1.3900 . ?
C2Z C3Z 1.3900 . ?
C3Z C4Z 1.3900 . ?
C4Z C5Z 1.3900 . ?
C5Z C6Z 1.3900 . ?
Cl1N C1N 1.717(7) . ?
Cl2N C6N 1.704(7) . ?
C1N C6N 1.388(5) . ?
C1N C2N 1.390(5) . ?
C2N C3N 1.386(5) . ?
C3N C4N 1.390(5) . ?
C4N C5N 1.388(5) . ?
C5N C6N 1.392(5) . ?
Cl1W C1W 1.721(7) . ?
Cl2W C6W 1.705(7) . ?
C1W C2W 1.390(5) . ?
C1W C6W 1.395(5) . ?
C2W C3W 1.389(5) . ?
C3W C4W 1.390(5) . ?
C4W C5W 1.391(5) . ?
C5W C6W 1.389(5) . ?
Cl1Y C1Y 1.716(7) . ?
Cl2Y C6Y 1.708(7) . ?
C1Y C2Y 1.3900 . ?
C1Y C6Y 1.3900 . ?
C2Y C3Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C4Y C5Y 1.3900 . ?
C5Y C6Y 1.3900 . ?
Cl1F C1F 1.717(7) . ?
Cl2F C6F 1.702(7) . ?
C1F C6F 1.391(5) . ?
C1F C2F 1.391(5) . ?
C2F C3F 1.389(5) . ?
C3F C4F 1.391(5) . ?
C4F C5F 1.390(5) . ?
C5F C6F 1.392(5) . ?
Cl1Q C1Q 1.718(7) . ?
Cl2Q C6Q 1.707(8) . ?
C1Q C2Q 1.391(5) . ?
C1Q C6Q 1.393(5) . ?
C2Q C3Q 1.389(5) . ?
C3Q C4Q 1.392(5) . ?
C4Q C5Q 1.390(6) . ?
C5Q C6Q 1.393(6) . ?
Cl1R C1R 1.718(7) . ?
Cl2R C6R 1.708(7) . ?
C1R C6R 1.389(5) . ?
C1R C2R 1.390(5) . ?
C2R C3R 1.387(5) . ?
C3R C4R 1.388(5) . ?
C4R C5R 1.390(5) . ?
C5R C6R 1.393(5) . ?
Cl1O C1O 1.716(7) . ?
Cl2O C6O 1.707(7) . ?
C1O C2O 1.3900 . ?
C1O C6O 1.3900 . ?
C2O C3O 1.3900 . ?
C3O C4O 1.3900 . ?
C4O C5O 1.3900 . ?
C5O C6O 1.3900 . ?
Cl1K C1K 1.78(5) . ?
Cl2K C6K 1.67(4) . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C3K C4K 1.3900 . ?
C4K C5K 1.3900 . ?
C5K C6K 1.3900 . ?

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
N7 Pd1 N6 91.3(2) . . ?
N7 Pd1 N8 89.7(2) . . ?
N6 Pd1 N8 177.2(2) . . ?
N7 Pd1 N5 179.4(2) . . ?
N6 Pd1 N5 88.7(2) . . ?
N8 Pd1 N5 90.2(2) . . ?
C4 N1 C1 110.6(6) . . ?
C2 C1 N1 106.0(7) . . ?
C2 C1 C83 131.8(7) . . ?
N1 C1 C83 121.5(6) . . ?
C17 O1 C20 117.8(6) . . ?
C1 C2 C3 108.0(7) . . ?
C27 N2 C30 109.2(6) . . ?
C43 O2 C46 120.0(6) . . ?
C4 C3 C2 108.9(7) . . ?
C53 N3 C56 110.4(6) . . ?
C3 C4 N1 106.6(6) . . ?
C3 C4 C5 130.8(7) . . ?
N1 C4 C5 122.6(6) . . ?
C79 N4 C82 109.7(6) . . ?
C24 N5 C25 119.2(5) . . ?
C24 N5 Pd1 120.3(4) . . ?
C25 N5 Pd1 120.3(4) . . ?
C4 C5 C26 108.5(6) . . ?
C4 C5 C27 110.3(5) . . ?
C26 C5 C27 108.6(6) . . ?
C4 C5 C6 111.5(6) . . ?
C26 C5 C6 109.2(6) . . ?
C27 C5 C6 108.6(6) . . ?
C50 N6 C51 119.6(6) . . ?
C50 N6 Pd1 122.8(5) . . ?
C51 N6 Pd1 117.3(4) . . ?
C11 C6 C7 118.3(7) . . ?
C11 C6 C5 119.3(7) . . ?
C7 C6 C5 122.3(7) . . ?
C8 C7 C6 120.6(8) . . ?
C77 N7 C76 118.6(6) . . ?
C77 N7 Pd1 120.1(4) . . ?
C76 N7 Pd1 121.4(4) . . ?
C7 C8 C9 121.1(8) . . ?
C1A3 N8 C1A2 124.3(16) . . ?
C102 N8 C103 117.0(10) . . ?
C1A3 N8 Pd1 125.8(12) . . ?
C102 N8 Pd1 128.2(7) . . ?
C1A2 N8 Pd1 107.9(11) . . ?
C103 N8 Pd1 114.4(7) . . ?
C10 C9 C8 118.4(8) . . ?
C10 C9 C12 120.7(8) . . ?
C8 C9 C12 120.7(8) . . ?
C9 C10 C11 120.9(8) . . ?
C6 C11 C10 120.5(7) . . ?
C13 C12 C9 174.6(13) . . ?
C12 C13 C14 176.9(11) . . ?
C19' C14 C15 118.5(10) . . ?
C19' C14 C13 111.2(11) . . ?
C15 C14 C13 121.3(9) . . ?
C15 C14 C19 113.2(8) . . ?
C13 C14 C19 124.3(9) . . ?
C14 C15 C16 121.1(7) . . ?
C17 C16 C15 120.3(7) . . ?
C18 C17 C16 121.8(8) . . ?
C18 C17 O1 117.8(8) . . ?
C16 C17 O1 117.0(7) . . ?
C16 C17 C18' 112.1(9) . . ?
O1 C17 C18' 127.7(9) . . ?
O1 C20 C21 110.6(6) . . ?
C25 C21 C22 117.6(6) . . ?
C25 C21 C20 120.9(6) . . ?
C22 C21 C20 121.3(6) . . ?
C23 C22 C21 120.1(6) . . ?
C22 C23 C24 119.5(6) . . ?
N5 C24 C23 121.4(6) . . ?
N5 C25 C21 122.1(6) . . ?
C28 C27 N2 109.1(6) . . ?
C28 C27 C5 130.1(7) . . ?
N2 C27 C5 120.8(6) . . ?
C27 C28 C29 106.3(7) . . ?
C30 C29 C28 107.7(7) . . ?
C29 C30 N2 107.8(7) . . ?
C29 C30 C31 129.9(7) . . ?
N2 C30 C31 122.3(7) . . ?
C53 C31 C32 111.3(7) . . ?
C53 C31 C52 109.0(6) . . ?
C32 C31 C52 106.9(6) . . ?
C53 C31 C30 109.8(6) . . ?
C32 C31 C30 111.1(6) . . ?
C52 C31 C30 108.5(7) . . ?
C37 C32 C33 117.2(7) . . ?
C37 C32 C31 120.7(7) . . ?
C33 C32 C31 121.6(8) . . ?
C34 C33 C32 121.3(8) . . ?
C35 C34 C33 121.5(8) . . ?
C34 C35 C36 117.6(8) . . ?
C34 C35 C38 123.0(8) . . ?
C36 C35 C38 119.3(8) . . ?
C37 C36 C35 121.2(9) . . ?
C36 C37 C32 121.1(8) . . ?
C39 C38 C35 178.3(10) . . ?
C38 C39 C40 176.7(10) . . ?
C41 C40 C45 116.6(7) . . ?
C41 C40 C39 122.3(7) . . ?
C45 C40 C39 121.1(8) . . ?
C40 C41 C42 121.5(7) . . ?
C43 C42 C41 119.8(7) . . ?
C42 C43 C44 119.4(8) . . ?
C42 C43 O2 125.8(7) . . ?
C44 C43 O2 114.6(7) . . ?
C45 C44 C43 120.9(9) . . ?
C44 C45 C40 121.7(9) . . ?
O2 C46 C47 109.0(6) . . ?
C48 C47 C51 118.6(6) . . ?
C48 C47 C46 121.9(6) . . ?
C51 C47 C46 119.5(6) . . ?
C47 C48 C49 119.6(6) . . ?
C48 C49 C50 118.8(6) . . ?
N6 C50 C49 121.6(6) . . ?
N6 C51 C47 121.7(6) . . ?
N3 C53 C54 107.3(7) . . ?
N3 C53 C31 121.8(6) . . ?
C54 C53 C31 130.7(8) . . ?
C53 C54 C55 107.7(8) . . ?
C56 C55 C54 108.5(7) . . ?
C55 C56 N3 106.0(8) . . ?
C55 C56 C57 131.6(7) . . ?
N3 C56 C57 122.4(7) . . ?
C58' C57 C56 103.9(8) . . ?
C58' C57 C79 117.0(8) . . ?
C56 C57 C79 110.8(6) . . ?
C58' C57 C78 106.9(9) . . ?
C56 C57 C78 109.5(7) . . ?
C79 C57 C78 108.4(6) . . ?
C56 C57 C58 116.1(7) . . ?
C79 C57 C58 104.6(8) . . ?
C78 C57 C58 107.1(9) . . ?
O3' C72 C73 103.4(6) . . ?
C73 C72 O3 111.4(7) . . ?
C77 C73 C74 117.6(6) . . ?
C77 C73 C72 121.5(6) . . ?
C74 C73 C72 120.9(6) . . ?
C73 C74 C75 119.5(6) . . ?
C76 C75 C74 119.5(6) . . ?
N7 C76 C75 121.5(6) . . ?
N7 C77 C73 123.4(6) . . ?
N4 C79 C80 106.4(6) . . ?
N4 C79 C57 122.4(6) . . ?
C80 C79 C57 131.2(6) . . ?
C79 C80 C81 108.5(7) . . ?
C82 C81 C80 108.1(7) . . ?
C81 C82 N4 107.2(7) . . ?
C81 C82 C83 131.0(7) . . ?
N4 C82 C83 121.6(6) . . ?
C1 C83 C82 114.3(7) . . ?
C1 C83 C84 108.4(6) . . ?
C82 C83 C84 110.4(6) . . ?
C1 C83 C104 108.3(7) . . ?
C82 C83 C104 107.1(6) . . ?
C84 C83 C104 108.1(7) . . ?
C85 C84 C89 118.4(8) . . ?
C85 C84 C83 122.8(7) . . ?
C89 C84 C83 118.8(7) . . ?
C84 C85 C86 121.6(8) . . ?
C85 C86 C87 119.5(8) . . ?
C88 C87 C86 119.5(8) . . ?
C88 C87 C90 120.1(8) . . ?
C86 C87 C90 120.2(9) . . ?
C87 C88 C89 120.7(8) . . ?
C88 C89 C84 120.1(8) . . ?
C91 C90 C87 172.6(14) . . ?
C91' C90 C87 163.1(14) . . ?
C69 O3 C72 117.6(9) . . ?
C17 C18 C19 117.6(11) . . ?
C18 C19 C14 121.5(10) . . ?
C63 C58 C59 119.2(8) . . ?
C63 C58 C57 122.6(8) . . ?
C59 C58 C57 117.9(9) . . ?
C58 C59 C60 120.6(8) . . ?
C59 C60 C61 120.1(7) . . ?
C60 C61 C62 119.0(7) . . ?
C60 C61 C64 120.3(10) . . ?
C62 C61 C64 120.7(10) . . ?
C61 C62 C63 120.7(7) . . ?
C58 C63 C62 119.9(8) . . ?
C65 C64 C61 177.1(16) . . ?
C64 C65 C66 170.0(17) . . ?
C71 C66 C67 116.8(10) . . ?
C71 C66 C65 122.3(11) . . ?
C67 C66 C65 120.8(10) . . ?
C68 C67 C66 121.6(11) . . ?
C67 C68 C69 119.6(11) . . ?
C70 C69 O3 127.4(10) . . ?
C70 C69 C68 117.8(10) . . ?
O3 C69 C68 114.6(10) . . ?
C69 C70 C71 121.5(10) . . ?
C66 C71 C70 121.8(11) . . ?
C95 O4 C98 117.6(11) . . ?
C90 C91 C92 158.8(18) . . ?
C97 C92 C93 119.0(12) . . ?
C97 C92 C91 124.4(15) . . ?
C93 C92 C91 116.7(13) . . ?
C94 C93 C92 118.6(14) . . ?
C93 C94 C95 121.7(15) . . ?
C96 C95 O4 124.7(12) . . ?
C96 C95 C94 118.4(13) . . ?
O4 C95 C94 116.8(13) . . ?
C97 C96 C95 120.0(13) . . ?
C92 C97 C96 122.2(13) . . ?
O4 C98 C99 110.3(11) . . ?
C100 C99 C103 117.8(12) . . ?
C100 C99 C98 123.3(11) . . ?
C103 C99 C98 118.7(12) . . ?
C101 C100 C99 120.1(12) . . ?
C100 C101 C102 120.5(13) . . ?
N8 C102 C101 121.1(13) . . ?
C99 C103 N8 123.1(13) . . ?
C69' O3' C72 116.0(9) . . ?
C19' C18' C17 117.6(15) . . ?
C14 C19' C18' 118.0(18) . . ?
C59' C58' C63' 120.0 . . ?
C59' C58' C57 122.6(8) . . ?
C63' C58' C57 117.4(8) . . ?
C58' C59' C60' 120.0 . . ?
C59' C60' C61' 120.0 . . ?
C62' C61' C60' 120.0 . . ?
C62' C61' C64' 119.8(10) . . ?
C60' C61' C64' 120.1(10) . . ?
C61' C62' C63' 120.0 . . ?
C62' C63' C58' 120.0 . . ?
C65' C64' C61' 174.5(17) . . ?
C64' C65' C66' 173.5(19) . . ?
C71' C66' C67' 116.8(10) . . ?
C71' C66' C65' 122.4(11) . . ?
C67' C66' C65' 120.6(11) . . ?
C68' C67' C66' 121.7(11) . . ?
C67' C68' C69' 119.5(11) . . ?
C70' C69' O3' 129.1(11) . . ?
C70' C69' C68' 117.8(10) . . ?
O3' C69' C68' 112.9(11) . . ?
C69' C70' C71' 121.9(10) . . ?
C66' C71' C70' 121.5(11) . . ?
C95' O4' C98' 117.5(17) . . ?
C90 C91' C92' 176(2) . . ?
C93' C92' C97' 120.0 . . ?
C93' C92' C91' 119.1(12) . . ?
C97' C92' C91' 120.8(12) . . ?
C92' C93' C94' 120.0 . . ?
C95' C94' C93' 120.0 . . ?
C94' C95' C96' 120.0 . . ?
C94' C95' O4' 125.8(12) . . ?
C96' C95' O4' 114.2(12) . . ?
C97' C96' C95' 120.0 . . ?
C96' C97' C92' 120.0 . . ?
O4' C98' C99' 107.3(16) . . ?
C1A0 C99' C1A3 117.9(19) . . ?
C1A0 C99' C98' 121.3(18) . . ?
C1A3 C99' C98' 120.6(18) . . ?
C99' C1A0 C1A1 121(2) . . ?
C1A0 C1A1 C1A2 120(2) . . ?
N8 C1A2 C1A1 112(2) . . ?
N8 C1A3 C99' 123(2) . . ?
O1A C1A N1A 131(2) . . ?
C1A N1A C2A 113.7(14) . . ?
C3A C2A N1A 106.5(11) . . ?
C2A C3A C4A 113.9(10) . . ?
C5A C4A C3A 111.0(9) . . ?
C4A C5A C6A 112.8(9) . . ?
N2A C6A C5A 110.7(10) . . ?
C7A N2A C6A 123.7(11) . . ?
O2A C7A N2A 122.5(14) . . ?
O1A C1A' N1A' 123.3(15) . . ?
C1A' N1A' C2A' 99.1(10) . . ?
C3A' C2A' N1A' 89.0(10) . . ?
C2A' C3A' C4A' 113.3(13) . . ?
C5A' C4A' C3A' 107.6(12) . . ?
C4A' C5A' C6A' 109.7(11) . . ?
N2A' C6A' C5A' 108.6(12) . . ?
C7A' N2A' C6A' 123.4(13) . . ?
O2A C7A' N2A' 118.0(16) . . ?
F4A B1A F1A 113.2(6) . . ?
F4A B1A F2A 111.2(6) . . ?
F1A B1A F2A 110.4(7) . . ?
F4A B1A F3A 108.0(7) . . ?
F1A B1A F3A 109.4(7) . . ?
F2A B1A F3A 104.3(6) . . ?
F5A B2A F8A 109.2(9) . . ?
F5A B2A F6A 111.6(9) . . ?
F8A B2A F6A 111.1(9) . . ?
F5A B2A F7A 109.0(9) . . ?
F8A B2A F7A 108.5(9) . . ?
F6A B2A F7A 107.3(10) . . ?
F5A' B2A' F8A' 109.8(10) . . ?
F5A' B2A' F6A' 112.1(10) . . ?
F8A' B2A' F6A' 110.7(10) . . ?
F5A' B2A' F7A' 109.8(10) . . ?
F8A' B2A' F7A' 109.0(10) . . ?
F6A' B2A' F7A' 105.4(10) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1S 117.7(6) . . ?
C6S C1S Cl1S 122.2(6) . . ?
C3S C2S C1S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S Cl2S 119.3(6) . . ?
C1S C6S Cl2S 120.7(6) . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L Cl1L 118.0(6) . . ?
C6L C1L Cl1L 121.9(6) . . ?
C3L C2L C1L 120.0 . . ?
C2L C3L C4L 120.0 . . ?
C5L C4L C3L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L Cl2L 119.0(6) . . ?
C1L C6L Cl2L 121.0(6) . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M Cl1M 118.2(6) . . ?
C6M C1M Cl1M 121.8(6) . . ?
C3M C2M C1M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M Cl2M 119.4(6) . . ?
C1M C6M Cl2M 120.6(6) . . ?
C6T C1T C2T 119.6(6) . . ?
C6T C1T Cl1T 123.3(6) . . ?
C2T C1T Cl1T 116.7(6) . . ?
C3T C2T C1T 120.8(6) . . ?
C2T C3T C4T 118.8(6) . . ?
C5T C4T C3T 120.8(7) . . ?
C4T C5T C6T 119.5(6) . . ?
C1T C6T C5T 119.6(6) . . ?
C1T C6T Cl2T 120.8(6) . . ?
C5T C6T Cl2T 119.6(6) . . ?
C2U C1U C6U 119.4(6) . . ?
C2U C1U Cl1U 118.5(7) . . ?
C6U C1U Cl1U 122.0(7) . . ?
C1U C2U C3U 119.4(8) . . ?
C2U C3U C4U 118.9(8) . . ?
C5U C4U C3U 119.0(7) . . ?
C4U C5U C6U 119.8(7) . . ?
C1U C6U C5U 120.0(6) . . ?
C1U C6U Cl2U 120.4(7) . . ?
C5U C6U Cl2U 119.4(8) . . ?
C2Z C1Z C6Z 120.0 . . ?
C2Z C1Z Cl1Z 118.4(5) . . ?
C6Z C1Z Cl1Z 121.0(5) . . ?
C1Z C2Z C3Z 120.0 . . ?
C2Z C3Z C4Z 120.0 . . ?
C5Z C4Z C3Z 120.0 . . ?
C4Z C5Z C6Z 120.0 . . ?
C5Z C6Z C1Z 120.0 . . ?
C5Z C6Z Cl2Z 119.7(6) . . ?
C1Z C6Z Cl2Z 120.3(6) . . ?
C6N C1N C2N 119.1(6) . . ?
C6N C1N Cl1N 122.4(7) . . ?
C2N C1N Cl1N 118.4(7) . . ?
C3N C2N C1N 120.5(7) . . ?
C2N C3N C4N 120.2(7) . . ?
C5N C4N C3N 119.6(7) . . ?
C4N C5N C6N 119.9(7) . . ?
C1N C6N C5N 120.6(6) . . ?
C1N C6N Cl2N 120.3(7) . . ?
C5N C6N Cl2N 119.1(7) . . ?
C2W C1W C6W 118.4(9) . . ?
C2W C1W Cl1W 118.7(9) . . ?
C6W C1W Cl1W 119.2(8) . . ?
C3W C2W C1W 119.9(7) . . ?
C2W C3W C4W 120.3(7) . . ?
C3W C4W C5W 119.7(7) . . ?
C6W C5W C4W 119.3(8) . . ?
C5W C6W C1W 120.1(6) . . ?
C5W C6W Cl2W 120.9(9) . . ?
C1W C6W Cl2W 118.6(8) . . ?
C2Y C1Y C6Y 120.0 . . ?
C2Y C1Y Cl1Y 118.5(7) . . ?
C6Y C1Y Cl1Y 120.3(7) . . ?
C3Y C2Y C1Y 120.0 . . ?
C2Y C3Y C4Y 120.0 . . ?
C5Y C4Y C3Y 120.0 . . ?
C4Y C5Y C6Y 120.0 . . ?
C5Y C6Y C1Y 120.0 . . ?
C5Y C6Y Cl2Y 120.1(6) . . ?
C1Y C6Y Cl2Y 119.7(6) . . ?
C6F C1F C2F 119.4(5) . . ?
C6F C1F Cl1F 121.7(5) . . ?
C2F C1F Cl1F 118.8(6) . . ?
C3F C2F C1F 119.9(6) . . ?
C2F C3F C4F 119.6(7) . . ?
C5F C4F C3F 119.2(7) . . ?
C4F C5F C6F 119.2(7) . . ?
C1F C6F C5F 120.4(5) . . ?
C1F C6F Cl2F 120.6(6) . . ?
C5F C6F Cl2F 118.8(6) . . ?
C2Q C1Q C6Q 119.1(8) . . ?
C2Q C1Q Cl1Q 118.0(10) . . ?
C6Q C1Q Cl1Q 120.8(10) . . ?
C3Q C2Q C1Q 119.8(10) . . ?
C2Q C3Q C4Q 119.4(9) . . ?
C5Q C4Q C3Q 119.4(8) . . ?
C4Q C5Q C6Q 119.3(10) . . ?
C1Q C6Q C5Q 119.5(9) . . ?
C1Q C6Q Cl2Q 119.6(9) . . ?
C5Q C6Q Cl2Q 119.2(10) . . ?
C6R C1R C2R 119.7(6) . . ?
C6R C1R Cl1R 122.4(7) . . ?
C2R C1R Cl1R 117.6(7) . . ?
C3R C2R C1R 120.5(7) . . ?
C2R C3R C4R 119.7(7) . . ?
C3R C4R C5R 119.9(7) . . ?
C4R C5R C6R 120.3(7) . . ?
C1R C6R C5R 119.7(6) . . ?
C1R C6R Cl2R 121.3(7) . . ?
C5R C6R Cl2R 118.9(7) . . ?
C2O C1O C6O 120.0 . . ?
C2O C1O Cl1O 118.6(6) . . ?
C6O C1O Cl1O 121.4(6) . . ?
C3O C2O C1O 120.0 . . ?
C2O C3O C4O 120.0 . . ?
C3O C4O C5O 120.0 . . ?
C4O C5O C6O 120.0 . . ?
C5O C6O C1O 120.0 . . ?
C5O C6O Cl2O 120.1(7) . . ?
C1O C6O Cl2O 119.9(7) . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K Cl1K 117(3) . . ?
C6K C1K Cl1K 122(3) . . ?
C3K C2K C1K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C4K C5K C6K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K Cl2K 122(3) . . ?
C1K C6K Cl2K 118(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 -1.5(9) . . . . ?
C4 N1 C1 C83 169.6(7) . . . . ?
N1 C1 C2 C3 1.7(9) . . . . ?
C83 C1 C2 C3 -168.1(8) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
C2 C3 C4 N1 0.4(9) . . . . ?
C2 C3 C4 C5 179.7(8) . . . . ?
C1 N1 C4 C3 0.7(8) . . . . ?
C1 N1 C4 C5 -178.7(6) . . . . ?
C3 C4 C5 C26 3.9(11) . . . . ?
N1 C4 C5 C26 -176.9(7) . . . . ?
C3 C4 C5 C27 122.8(8) . . . . ?
N1 C4 C5 C27 -57.9(9) . . . . ?
C3 C4 C5 C6 -116.4(9) . . . . ?
N1 C4 C5 C6 62.8(8) . . . . ?
C4 C5 C6 C11 -165.7(7) . . . . ?
C26 C5 C6 C11 74.4(9) . . . . ?
C27 C5 C6 C11 -43.9(9) . . . . ?
C4 C5 C6 C7 19.5(10) . . . . ?
C26 C5 C6 C7 -100.4(8) . . . . ?
C27 C5 C6 C7 141.2(7) . . . . ?
C11 C6 C7 C8 1.6(12) . . . . ?
C5 C6 C7 C8 176.4(7) . . . . ?
C6 C7 C8 C9 1.0(13) . . . . ?
C7 C8 C9 C10 -3.1(13) . . . . ?
C7 C8 C9 C12 -178.1(8) . . . . ?
C8 C9 C10 C11 2.7(14) . . . . ?
C12 C9 C10 C11 177.7(9) . . . . ?
C7 C6 C11 C10 -2.0(12) . . . . ?
C5 C6 C11 C10 -177.0(7) . . . . ?
C9 C10 C11 C6 -0.1(13) . . . . ?
C19' C14 C15 C16 32.8(18) . . . . ?
C13 C14 C15 C16 177.2(9) . . . . ?
C19 C14 C15 C16 -14.8(13) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C15 C16 C17 C18 19.4(13) . . . . ?
C15 C16 C17 O1 178.2(6) . . . . ?
C15 C16 C17 C18' -20.4(13) . . . . ?
C20 O1 C17 C18 -46.0(11) . . . . ?
C20 O1 C17 C16 154.3(7) . . . . ?
C20 O1 C17 C18' -3.8(14) . . . . ?
C17 O1 C20 C21 133.4(7) . . . . ?
O1 C20 C21 C25 -40.8(10) . . . . ?
O1 C20 C21 C22 144.8(7) . . . . ?
C25 C21 C22 C23 3.0(10) . . . . ?
C20 C21 C22 C23 177.6(7) . . . . ?
C21 C22 C23 C24 -2.1(10) . . . . ?
C25 N5 C24 C23 -0.5(10) . . . . ?
Pd1 N5 C24 C23 -175.4(5) . . . . ?
C22 C23 C24 N5 0.8(10) . . . . ?
C24 N5 C25 C21 1.4(9) . . . . ?
Pd1 N5 C25 C21 176.4(5) . . . . ?
C22 C21 C25 N5 -2.7(10) . . . . ?
C20 C21 C25 N5 -177.4(7) . . . . ?
C30 N2 C27 C28 -2.9(7) . . . . ?
C30 N2 C27 C5 174.8(6) . . . . ?
C4 C5 C27 C28 -104.4(8) . . . . ?
C26 C5 C27 C28 14.4(10) . . . . ?
C6 C5 C27 C28 133.1(8) . . . . ?
C4 C5 C27 N2 78.5(8) . . . . ?
C26 C5 C27 N2 -162.7(6) . . . . ?
C6 C5 C27 N2 -44.0(8) . . . . ?
N2 C27 C28 C29 2.5(8) . . . . ?
C5 C27 C28 C29 -174.9(7) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 N2 -0.5(8) . . . . ?
C28 C29 C30 C31 176.3(7) . . . . ?
C27 N2 C30 C29 2.0(7) . . . . ?
C27 N2 C30 C31 -175.1(6) . . . . ?
C29 C30 C31 C53 107.1(9) . . . . ?
N2 C30 C31 C53 -76.5(8) . . . . ?
C29 C30 C31 C32 -129.3(8) . . . . ?
N2 C30 C31 C32 47.1(9) . . . . ?
C29 C30 C31 C52 -12.1(10) . . . . ?
N2 C30 C31 C52 164.3(6) . . . . ?
C53 C31 C32 C37 -33.0(10) . . . . ?
C52 C31 C32 C37 86.0(10) . . . . ?
C30 C31 C32 C37 -155.7(8) . . . . ?
C53 C31 C32 C33 155.8(7) . . . . ?
C52 C31 C32 C33 -85.2(9) . . . . ?
C30 C31 C32 C33 33.1(10) . . . . ?
C37 C32 C33 C34 1.1(13) . . . . ?
C31 C32 C33 C34 172.6(8) . . . . ?
C32 C33 C34 C35 -0.8(14) . . . . ?
C33 C34 C35 C36 -0.4(14) . . . . ?
C33 C34 C35 C38 -177.3(9) . . . . ?
C34 C35 C36 C37 1.4(14) . . . . ?
C38 C35 C36 C37 178.4(9) . . . . ?
C35 C36 C37 C32 -1.1(15) . . . . ?
C33 C32 C37 C36 -0.1(13) . . . . ?
C31 C32 C37 C36 -171.7(8) . . . . ?
C45 C40 C41 C42 1.4(13) . . . . ?
C39 C40 C41 C42 -177.8(8) . . . . ?
C40 C41 C42 C43 0.4(11) . . . . ?
C41 C42 C43 C44 0.4(13) . . . . ?
C41 C42 C43 O2 173.9(7) . . . . ?
C46 O2 C43 C42 14.4(12) . . . . ?
C46 O2 C43 C44 -171.9(9) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
O2 C43 C44 C45 -177.3(13) . . . . ?
C43 C44 C45 C40 5(2) . . . . ?
C41 C40 C45 C44 -4(2) . . . . ?
C39 C40 C45 C44 175.1(13) . . . . ?
C43 O2 C46 C47 -144.1(7) . . . . ?
O2 C46 C47 C48 -136.4(6) . . . . ?
O2 C46 C47 C51 45.9(8) . . . . ?
C51 C47 C48 C49 2.0(9) . . . . ?
C46 C47 C48 C49 -175.8(6) . . . . ?
C47 C48 C49 C50 -1.4(10) . . . . ?
C51 N6 C50 C49 -0.9(9) . . . . ?
Pd1 N6 C50 C49 172.3(5) . . . . ?
C48 C49 C50 N6 0.8(10) . . . . ?
C50 N6 C51 C47 1.6(9) . . . . ?
Pd1 N6 C51 C47 -172.0(5) . . . . ?
C48 C47 C51 N6 -2.1(9) . . . . ?
C46 C47 C51 N6 175.7(6) . . . . ?
C56 N3 C53 C54 -1.8(9) . . . . ?
C56 N3 C53 C31 174.9(6) . . . . ?
C32 C31 C53 N3 -55.4(9) . . . . ?
C52 C31 C53 N3 -173.1(7) . . . . ?
C30 C31 C53 N3 68.1(9) . . . . ?
C32 C31 C53 C54 120.5(9) . . . . ?
C52 C31 C53 C54 2.8(12) . . . . ?
C30 C31 C53 C54 -116.0(9) . . . . ?
N3 C53 C54 C55 2.0(9) . . . . ?
C31 C53 C54 C55 -174.4(8) . . . . ?
C53 C54 C55 C56 -1.4(10) . . . . ?
C54 C55 C56 N3 0.3(9) . . . . ?
C54 C55 C56 C57 178.3(8) . . . . ?
C53 N3 C56 C55 0.9(8) . . . . ?
C53 N3 C56 C57 -177.3(6) . . . . ?
C55 C56 C57 C58' -119.7(11) . . . . ?
N3 C56 C57 C58' 58.0(11) . . . . ?
C55 C56 C57 C79 113.8(9) . . . . ?
N3 C56 C57 C79 -68.5(8) . . . . ?
C55 C56 C57 C78 -5.8(11) . . . . ?
N3 C56 C57 C78 171.9(6) . . . . ?
C55 C56 C57 C58 -127.2(12) . . . . ?
N3 C56 C57 C58 50.5(12) . . . . ?
O3' C72 C73 C77 -27.6(11) . . . . ?
O3 C72 C73 C77 37.7(11) . . . . ?
O3' C72 C73 C74 150.8(8) . . . . ?
O3 C72 C73 C74 -143.9(8) . . . . ?
C77 C73 C74 C75 -0.3(11) . . . . ?
C72 C73 C74 C75 -178.7(8) . . . . ?
C73 C74 C75 C76 -0.9(12) . . . . ?
C77 N7 C76 C75 1.7(11) . . . . ?
Pd1 N7 C76 C75 -176.2(6) . . . . ?
C74 C75 C76 N7 0.2(12) . . . . ?
C76 N7 C77 C73 -3.0(10) . . . . ?
Pd1 N7 C77 C73 175.0(5) . . . . ?
C74 C73 C77 N7 2.3(11) . . . . ?
C72 C73 C77 N7 -179.3(7) . . . . ?
C82 N4 C79 C80 -2.7(9) . . . . ?
C82 N4 C79 C57 178.4(7) . . . . ?
C58' C57 C79 N4 -47.5(12) . . . . ?
C56 C57 C79 N4 71.4(9) . . . . ?
C78 C57 C79 N4 -168.4(7) . . . . ?
C58 C57 C79 N4 -54.4(11) . . . . ?
C58' C57 C79 C80 133.9(11) . . . . ?
C56 C57 C79 C80 -107.2(9) . . . . ?
C78 C57 C79 C80 13.0(12) . . . . ?
C58 C57 C79 C80 127.0(11) . . . . ?
N4 C79 C80 C81 2.9(9) . . . . ?
C57 C79 C80 C81 -178.3(8) . . . . ?
C79 C80 C81 C82 -2.2(10) . . . . ?
C80 C81 C82 N4 0.5(10) . . . . ?
C80 C81 C82 C83 174.6(8) . . . . ?
C79 N4 C82 C81 1.4(9) . . . . ?
C79 N4 C82 C83 -173.4(7) . . . . ?
C2 C1 C83 C82 -129.8(9) . . . . ?
N1 C1 C83 C82 61.7(9) . . . . ?
C2 C1 C83 C84 106.6(10) . . . . ?
N1 C1 C83 C84 -62.0(9) . . . . ?
C2 C1 C83 C104 -10.5(13) . . . . ?
N1 C1 C83 C104 -179.0(7) . . . . ?
C81 C82 C83 C1 114.0(10) . . . . ?
N4 C82 C83 C1 -72.6(10) . . . . ?
C81 C82 C83 C84 -123.4(9) . . . . ?
N4 C82 C83 C84 49.9(10) . . . . ?
C81 C82 C83 C104 -6.0(13) . . . . ?
N4 C82 C83 C104 167.4(8) . . . . ?
C1 C83 C84 C85 150.9(7) . . . . ?
C82 C83 C84 C85 24.9(10) . . . . ?
C104 C83 C84 C85 -91.9(9) . . . . ?
C1 C83 C84 C89 -27.7(9) . . . . ?
C82 C83 C84 C89 -153.7(7) . . . . ?
C104 C83 C84 C89 89.5(8) . . . . ?
C89 C84 C85 C86 4.0(11) . . . . ?
C83 C84 C85 C86 -174.6(7) . . . . ?
C84 C85 C86 C87 -0.7(12) . . . . ?
C85 C86 C87 C88 -2.0(12) . . . . ?
C85 C86 C87 C90 172.2(8) . . . . ?
C86 C87 C88 C89 1.3(12) . . . . ?
C90 C87 C88 C89 -172.9(7) . . . . ?
C87 C88 C89 C84 2.1(11) . . . . ?
C85 C84 C89 C88 -4.6(11) . . . . ?
C83 C84 C89 C88 174.0(7) . . . . ?
C88 C87 C90 C91' 43(5) . . . . ?
C86 C87 C90 C91' -131(5) . . . . ?
C73 C72 O3 C69 -168.7(9) . . . . ?
C16 C17 C18 C19 -18.6(17) . . . . ?
O1 C17 C18 C19 -177.3(10) . . . . ?
C17 C18 C19 C14 1.2(19) . . . . ?
C15 C14 C19 C18 15.3(16) . . . . ?
C13 C14 C19 C18 -177.2(11) . . . . ?
C56 C57 C58 C63 -160.1(14) . . . . ?
C79 C57 C58 C63 -37.7(19) . . . . ?
C78 C57 C58 C63 77.2(18) . . . . ?
C56 C57 C58 C59 25.2(18) . . . . ?
C79 C57 C58 C59 147.5(14) . . . . ?
C78 C57 C58 C59 -97.5(15) . . . . ?
C63 C58 C59 C60 5(2) . . . . ?
C57 C58 C59 C60 179.6(16) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C60 C61 C62 -5(3) . . . . ?
C59 C60 C61 C64 175.7(15) . . . . ?
C60 C61 C62 C63 3(2) . . . . ?
C64 C61 C62 C63 -177.3(15) . . . . ?
C59 C58 C63 C62 -6(2) . . . . ?
C57 C58 C63 C62 179.1(16) . . . . ?
C61 C62 C63 C58 2(2) . . . . ?
C71 C66 C67 C68 -7(2) . . . . ?
C65 C66 C67 C68 170.9(15) . . . . ?
C66 C67 C68 C69 1(2) . . . . ?
C72 O3 C69 C70 -7(2) . . . . ?
C72 O3 C69 C68 176.5(11) . . . . ?
C67 C68 C69 C70 7(2) . . . . ?
C67 C68 C69 O3 -175.5(13) . . . . ?
O3 C69 C70 C71 174.0(15) . . . . ?
C68 C69 C70 C71 -9(2) . . . . ?
C67 C66 C71 C70 5(2) . . . . ?
C65 C66 C71 C70 -172.7(16) . . . . ?
C69 C70 C71 C66 3(3) . . . . ?
C90 C91 C92 C97 -18(7) . . . . ?
C90 C91 C92 C93 162(6) . . . . ?
C97 C92 C93 C94 1(2) . . . . ?
C91 C92 C93 C94 -178.2(17) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C98 O4 C95 C96 4.1(19) . . . . ?
C98 O4 C95 C94 -171.6(12) . . . . ?
C93 C94 C95 C96 -2(2) . . . . ?
C93 C94 C95 O4 174.4(14) . . . . ?
O4 C95 C96 C97 -176.5(12) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C93 C92 C97 C96 -4(2) . . . . ?
C91 C92 C97 C96 175.7(16) . . . . ?
C95 C96 C97 C92 4(2) . . . . ?
C95 O4 C98 C99 171.1(10) . . . . ?
O4 C98 C99 C100 65.5(16) . . . . ?
O4 C98 C99 C103 -118.3(13) . . . . ?
C103 C99 C100 C101 0(2) . . . . ?
C98 C99 C100 C101 176.6(13) . . . . ?
C99 C100 C101 C102 -4(2) . . . . ?
C103 N8 C102 C101 -7(2) . . . . ?
Pd1 N8 C102 C101 -179.4(10) . . . . ?
C100 C101 C102 N8 8(2) . . . . ?
C100 C99 C103 N8 0(2) . . . . ?
C98 C99 C103 N8 -176.2(12) . . . . ?
C102 N8 C103 C99 3(2) . . . . ?
Pd1 N8 C103 C99 176.7(11) . . . . ?
C73 C72 O3' C69' 175.2(11) . . . . ?
C16 C17 C18' C19' 15(2) . . . . ?
O1 C17 C18' C19' 173.5(13) . . . . ?
C15 C14 C19' C18' -38(2) . . . . ?
C13 C14 C19' C18' 174.5(16) . . . . ?
C17 C18' C19' C14 14(3) . . . . ?
C56 C57 C58' C59' 29.3(12) . . . . ?
C79 C57 C58' C59' 151.8(8) . . . . ?
C78 C57 C58' C59' -86.5(11) . . . . ?
C56 C57 C58' C63' -150.2(8) . . . . ?
C79 C57 C58' C63' -27.7(13) . . . . ?
C78 C57 C58' C63' 94.0(11) . . . . ?
C63' C58' C59' C60' 0.0 . . . . ?
C57 C58' C59' C60' -179.5(15) . . . . ?
C58' C59' C60' C61' 0.0 . . . . ?
C59' C60' C61' C62' 0.0 . . . . ?
C59' C60' C61' C64' 175.5(14) . . . . ?
C60' C61' C62' C63' 0.0 . . . . ?
C64' C61' C62' C63' -175.5(14) . . . . ?
C61' C62' C63' C58' 0.0 . . . . ?
C59' C58' C63' C62' 0.0 . . . . ?
C57 C58' C63' C62' 179.5(14) . . . . ?
C71' C66' C67' C68' 7(3) . . . . ?
C65' C66' C67' C68' -176.3(19) . . . . ?
C66' C67' C68' C69' -2(3) . . . . ?
C72 O3' C69' C70' 10(3) . . . . ?
C72 O3' C69' C68' -175.5(13) . . . . ?
C67' C68' C69' C70' -6(3) . . . . ?
C67' C68' C69' O3' 178.3(16) . . . . ?
O3' C69' C70' C71' -177.4(19) . . . . ?
C68' C69' C70' C71' 8(3) . . . . ?
C67' C66' C71' C70' -6(3) . . . . ?
C65' C66' C71' C70' 178(2) . . . . ?
C69' C70' C71' C66' -2(3) . . . . ?
C97' C92' C93' C94' 0.0 . . . . ?
C91' C92' C93' C94' -176.7(15) . . . . ?
C92' C93' C94' C95' 0.0 . . . . ?
C93' C94' C95' C96' 0.0 . . . . ?
C93' C94' C95' O4' -178.2(16) . . . . ?
C98' O4' C95' C94' 3(2) . . . . ?
C98' O4' C95' C96' -175.7(13) . . . . ?
C94' C95' C96' C97' 0.0 . . . . ?
O4' C95' C96' C97' 178.4(14) . . . . ?
C95' C96' C97' C92' 0.0 . . . . ?
C93' C92' C97' C96' 0.0 . . . . ?
C91' C92' C97' C96' 176.7(15) . . . . ?
C95' O4' C98' C99' -175.3(15) . . . . ?
O4' C98' C99' C1A0 -148(2) . . . . ?
O4' C98' C99' C1A3 36(2) . . . . ?
C1A3 C99' C1A0 C1A1 -1(3) . . . . ?
C98' C99' C1A0 C1A1 -176.7(19) . . . . ?
C99' C1A0 C1A1 C1A2 6(3) . . . . ?
C1A3 N8 C1A2 C1A1 13(3) . . . . ?
Pd1 N8 C1A2 C1A1 177.8(16) . . . . ?
C1A0 C1A1 C1A2 N8 -12(3) . . . . ?
C1A2 N8 C1A3 C99' -9(3) . . . . ?
Pd1 N8 C1A3 C99' -170.7(14) . . . . ?
C1A0 C99' C1A3 N8 2(3) . . . . ?
C98' C99' C1A3 N8 177.7(18) . . . . ?
O1A C1A N1A C2A -150(3) . . . . ?
C1A N1A C2A C3A 160(2) . . . . ?
N1A C2A C3A C4A 156.5(16) . . . . ?
C2A C3A C4A C5A 177.8(15) . . . . ?
C3A C4A C5A C6A 179.8(13) . . . . ?
C4A C5A C6A N2A 61.8(17) . . . . ?
C5A C6A N2A C7A -161.7(15) . . . . ?
C6A N2A C7A O2A -1(3) . . . . ?
O1A C1A' N1A' C2A' 177.3(19) . . . . ?
C1A' N1A' C2A' C3A' 163.8(17) . . . . ?
N1A' C2A' C3A' C4A' -172.9(17) . . . . ?
C2A' C3A' C4A' C5A' -175.3(17) . . . . ?
C3A' C4A' C5A' C6A' -179.8(16) . . . . ?
C4A' C5A' C6A' N2A' -179.5(15) . . . . ?
C5A' C6A' N2A' C7A' 134(2) . . . . ?
C6A' N2A' C7A' O2A 18(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl1S C1S C2S C3S 177.1(19) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C4S C5S C6S Cl2S -178.6(15) . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
Cl1S C1S C6S C5S -177(2) . . . . ?
C2S C1S C6S Cl2S 178.6(15) . . . . ?
Cl1S C1S C6S Cl2S 2(2) . . . . ?
C6L C1L C2L C3L 0.0 . . . . ?
Cl1L C1L C2L C3L -176(2) . . . . ?
C1L C2L C3L C4L 0.0 . . . . ?
C2L C3L C4L C5L 0.0 . . . . ?
C3L C4L C5L C6L 0.0 . . . . ?
C4L C5L C6L C1L 0.0 . . . . ?
C4L C5L C6L Cl2L -179.9(17) . . . . ?
C2L C1L C6L C5L 0.0 . . . . ?
Cl1L C1L C6L C5L 176(2) . . . . ?
C2L C1L C6L Cl2L 179.9(18) . . . . ?
Cl1L C1L C6L Cl2L -4(2) . . . . ?
C6M C1M C2M C3M 0.0 . . . . ?
Cl1M C1M C2M C3M -177(3) . . . . ?
C1M C2M C3M C4M 0.0 . . . . ?
C2M C3M C4M C5M 0.0 . . . . ?
C3M C4M C5M C6M 0.0 . . . . ?
C4M C5M C6M C1M 0.0 . . . . ?
C4M C5M C6M Cl2M 180(3) . . . . ?
C2M C1M C6M C5M 0.0 . . . . ?
Cl1M C1M C6M C5M 177(3) . . . . ?
C2M C1M C6M Cl2M -180(3) . . . . ?
Cl1M C1M C6M Cl2M -3(3) . . . . ?
C6T C1T C2T C3T -8(3) . . . . ?
Cl1T C1T C2T C3T 179.3(15) . . . . ?
C1T C2T C3T C4T 6(3) . . . . ?
C2T C3T C4T C5T -6(3) . . . . ?
C3T C4T C5T C6T 7(3) . . . . ?
C2T C1T C6T C5T 9(4) . . . . ?
Cl1T C1T C6T C5T -178.3(18) . . . . ?
C2T C1T C6T Cl2T -172.9(18) . . . . ?
Cl1T C1T C6T Cl2T 0(3) . . . . ?
C4T C5T C6T C1T -9(3) . . . . ?
C4T C5T C6T Cl2T 172.9(17) . . . . ?
C6U C1U C2U C3U -12(5) . . . . ?
Cl1U C1U C2U C3U 171(3) . . . . ?
C1U C2U C3U C4U 21(4) . . . . ?
C2U C3U C4U C5U -21(4) . . . . ?
C3U C4U C5U C6U 11(5) . . . . ?
C2U C1U C6U C5U 3(6) . . . . ?
Cl1U C1U C6U C5U 179(3) . . . . ?
C2U C1U C6U Cl2U -173(3) . . . . ?
Cl1U C1U C6U Cl2U 4(6) . . . . ?
C4U C5U C6U C1U -2(6) . . . . ?
C4U C5U C6U Cl2U 173(3) . . . . ?
C6Z C1Z C2Z C3Z 0.0 . . . . ?
Cl1Z C1Z C2Z C3Z -171.5(17) . . . . ?
C1Z C2Z C3Z C4Z 0.0 . . . . ?
C2Z C3Z C4Z C5Z 0.0 . . . . ?
C3Z C4Z C5Z C6Z 0.0 . . . . ?
C4Z C5Z C6Z C1Z 0.0 . . . . ?
C4Z C5Z C6Z Cl2Z -179.1(19) . . . . ?
C2Z C1Z C6Z C5Z 0.0 . . . . ?
Cl1Z C1Z C6Z C5Z 171.2(18) . . . . ?
C2Z C1Z C6Z Cl2Z 179.1(19) . . . . ?
Cl1Z C1Z C6Z Cl2Z -9.7(16) . . . . ?
C6N C1N C2N C3N 0.00(19) . . . . ?
Cl1N C1N C2N C3N 180.00(11) . . . . ?
C1N C2N C3N C4N 0.0(2) . . . . ?
C2N C3N C4N C5N 0.0(2) . . . . ?
C3N C4N C5N C6N 0.0(2) . . . . ?
C2N C1N C6N C5N 0.00(19) . . . . ?
Cl1N C1N C6N C5N 180.00(11) . . . . ?
C2N C1N C6N Cl2N 180.00(10) . . . . ?
Cl1N C1N C6N Cl2N 0.00(14) . . . . ?
C4N C5N C6N C1N 0.0(2) . . . . ?
C4N C5N C6N Cl2N 180.00(12) . . . . ?
C6W C1W C2W C3W 14(6) . . . . ?
Cl1W C1W C2W C3W 172(5) . . . . ?
C1W C2W C3W C4W -3(9) . . . . ?
C2W C3W C4W C5W -3(10) . . . . ?
C3W C4W C5W C6W -2(10) . . . . ?
C4W C5W C6W C1W 13(7) . . . . ?
C4W C5W C6W Cl2W -159(6) . . . . ?
C2W C1W C6W C5W -19(5) . . . . ?
Cl1W C1W C6W C5W -177(4) . . . . ?
C2W C1W C6W Cl2W 153(4) . . . . ?
Cl1W C1W C6W Cl2W -5(4) . . . . ?
C6Y C1Y C2Y C3Y 0.0 . . . . ?
Cl1Y C1Y C2Y C3Y -167(3) . . . . ?
C1Y C2Y C3Y C4Y 0.0 . . . . ?
C2Y C3Y C4Y C5Y 0.0 . . . . ?
C3Y C4Y C5Y C6Y 0.0 . . . . ?
C4Y C5Y C6Y C1Y 0.0 . . . . ?
C4Y C5Y C6Y Cl2Y 175(3) . . . . ?
C2Y C1Y C6Y C5Y 0.0 . . . . ?
Cl1Y C1Y C6Y C5Y 167(3) . . . . ?
C2Y C1Y C6Y Cl2Y -175(3) . . . . ?
Cl1Y C1Y C6Y Cl2Y -8(3) . . . . ?
C6F C1F C2F C3F -4(3) . . . . ?
Cl1F C1F C2F C3F 174.1(17) . . . . ?
C1F C2F C3F C4F 12(3) . . . . ?
C2F C3F C4F C5F -18(4) . . . . ?
C3F C4F C5F C6F 16(3) . . . . ?
C2F C1F C6F C5F 1(3) . . . . ?
Cl1F C1F C6F C5F -176.2(15) . . . . ?
C2F C1F C6F Cl2F 178.1(14) . . . . ?
Cl1F C1F C6F Cl2F 0(2) . . . . ?
C4F C5F C6F C1F -8(3) . . . . ?
C4F C5F C6F Cl2F 175.8(17) . . . . ?
C6Q C1Q C2Q C3Q -13(8) . . . . ?
Cl1Q C1Q C2Q C3Q -177(6) . . . . ?
C1Q C2Q C3Q C4Q 16(10) . . . . ?
C2Q C3Q C4Q C5Q -1(12) . . . . ?
C3Q C4Q C5Q C6Q -15(10) . . . . ?
C2Q C1Q C6Q C5Q -3(7) . . . . ?
Cl1Q C1Q C6Q C5Q 160(6) . . . . ?
C2Q C1Q C6Q Cl2Q -169(6) . . . . ?
Cl1Q C1Q C6Q Cl2Q -5(6) . . . . ?
C4Q C5Q C6Q C1Q 17(7) . . . . ?
C4Q C5Q C6Q Cl2Q -177(6) . . . . ?
C6R C1R C2R C3R -5(5) . . . . ?
Cl1R C1R C2R C3R -179(2) . . . . ?
C1R C2R C3R C4R 4(5) . . . . ?
C2R C3R C4R C5R -2(5) . . . . ?
C3R C4R C5R C6R 1(5) . . . . ?
C2R C1R C6R C5R 5(5) . . . . ?
Cl1R C1R C6R C5R 178(2) . . . . ?
C2R C1R C6R Cl2R -173(2) . . . . ?
Cl1R C1R C6R Cl2R 1(4) . . . . ?
C4R C5R C6R C1R -3(5) . . . . ?
C4R C5R C6R Cl2R 175(2) . . . . ?
C6O C1O C2O C3O 0.0 . . . . ?
Cl1O C1O C2O C3O -180(4) . . . . ?
C1O C2O C3O C4O 0.0 . . . . ?
C2O C3O C4O C5O 0.0 . . . . ?
C3O C4O C5O C6O 0.0 . . . . ?
C4O C5O C6O C1O 0.0 . . . . ?
C4O C5O C6O Cl2O 179(4) . . . . ?
C2O C1O C6O C5O 0.0 . . . . ?
Cl1O C1O C6O C5O 180(4) . . . . ?
C2O C1O C6O Cl2O -179(4) . . . . ?
Cl1O C1O C6O Cl2O 1(4) . . . . ?
C6K C1K C2K C3K 0.0 . . . . ?
Cl1K C1K C2K C3K 171(5) . . . . ?
C1K C2K C3K C4K 0.0 . . . . ?
C2K C3K C4K C5K 0.0 . . . . ?
C3K C4K C5K C6K 0.0 . . . . ?
C4K C5K C6K C1K 0.0 . . . . ?
C4K C5K C6K Cl2K -179(6) . . . . ?
C2K C1K C6K C5K 0.0 . . . . ?
Cl1K C1K C6K C5K -170(5) . . . . ?
C2K C1K C6K Cl2K 179(6) . . . . ?
Cl1K C1K C6K Cl2K 9(6) . . . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_Qsun-CageC4
_database_code_depnum_ccdc_archive 'CCDC 2093910'
loop_
_audit_author_name
_audit_author_address
'Eduardo Escudero'
;ICIQ
Spain
;
_audit_update_record             
;
2021-07-02 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Qsun-CageC4         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: missing reflections lie at low resolution range due to the long
cell axes of the unit cell.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H101.50 B2 Cl3 F8 N12.50 O6.50 Pd'
_chemical_formula_weight         2160.96

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'

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

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

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

_cell_length_a                   17.7205(9)
_cell_length_b                   25.5265(11)
_cell_length_c                   26.0308(14)
_cell_angle_alpha                90
_cell_angle_beta                 106.153(6)
_cell_angle_gamma                90
_cell_volume                     11310.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43306
_cell_measurement_theta_min      2.4000
_cell_measurement_theta_max      27.7050

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             4464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_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            180539
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28610
_reflns_number_gt                15740
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    Sir2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'shelXle (Hübschle, Sheldrick and Dittirch, 2011)'
_computing_publication_material  'SHELXL-2018/3 (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)+(0.1600P)²+16.0000P] 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         28610
_refine_ls_number_parameters     1705
_refine_ls_number_restraints     809
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0999
_refine_ls_wR_factor_ref         0.3287
_refine_ls_wR_factor_gt          0.2861
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.002
_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 1.36134(2) 0.51491(2) 0.79206(2) 0.04616(15) Uani 1 1 d . . . . .
O1 O 1.1352(2) 0.63655(18) 0.82770(16) 0.0625(11) Uani 1 1 d . . . . .
O2 O 1.3944(2) 0.66424(14) 0.65089(15) 0.0529(9) Uani 1 1 d . . . . .
O3 O 1.2471(3) 0.49949(19) 0.57652(18) 0.0703(12) Uani 1 1 d . . . . .
O4 O 1.0539(2) 0.49352(16) 0.70580(16) 0.0560(10) Uani 1 1 d . . . . .
N1 N 1.3387(3) 0.55447(19) 0.85353(17) 0.0498(11) Uani 1 1 d . . . . .
N2 N 1.4422(2) 0.56793(17) 0.78502(17) 0.0457(10) Uani 1 1 d . . . . .
N3 N 1.3851(3) 0.47879(17) 0.72879(19) 0.0516(11) Uani 1 1 d . . . . .
N4 N 1.2758(3) 0.46477(18) 0.79735(18) 0.0496(11) Uani 1 1 d . . . . .
N5 N 0.7444(2) 0.88694(17) 0.39998(17) 0.0468(10) Uani 1 1 d . . . . .
H5 H 0.753213 0.852978 0.402411 0.056 Uiso 1 1 calc R U . . .
N6 N 0.7648(2) 0.81728(17) 0.29773(16) 0.0448(10) Uani 1 1 d . . . . .
H6 H 0.769471 0.801694 0.328618 0.054 Uiso 1 1 calc R U . . .
N7 N 0.6236(3) 0.73926(17) 0.30581(18) 0.0475(10) Uani 1 1 d . . . . .
H7 H 0.658525 0.756079 0.331089 0.057 Uiso 1 1 calc R U . . .
N8 N 0.6024(2) 0.80452(17) 0.40754(17) 0.0459(10) Uani 1 1 d . . . . .
H8 H 0.648930 0.791130 0.409612 0.055 Uiso 1 1 calc R U . . .
C1 C 1.3698(3) 0.5398(2) 0.9058(2) 0.0526(13) Uani 1 1 d . . . . .
H1 H 1.405965 0.511437 0.914322 0.063 Uiso 1 1 calc R U . . .
C2 C 1.3491(3) 0.5657(2) 0.9457(2) 0.0575(15) Uani 1 1 d . . . . .
H2 H 1.371310 0.555563 0.981849 0.069 Uiso 1 1 calc R U . . .
C3 C 1.2952(3) 0.6072(2) 0.9335(2) 0.0536(14) Uani 1 1 d . . . . .
H3 H 1.280161 0.624977 0.961176 0.064 Uiso 1 1 calc R U . . .
C4 C 1.2641(3) 0.6221(2) 0.8807(2) 0.0546(14) Uani 1 1 d . . . . .
C5 C 1.2879(3) 0.5944(2) 0.8418(2) 0.0481(12) Uani 1 1 d . . . . .
H5A H 1.267186 0.604376 0.805433 0.058 Uiso 1 1 calc R U . . .
C6 C 1.2025(4) 0.6634(3) 0.8618(2) 0.0584(14) Uani 1 1 d . . . . .
H6A H 1.188876 0.679819 0.892469 0.070 Uiso 1 1 calc R U . . .
H6B H 1.221270 0.690891 0.841544 0.070 Uiso 1 1 calc R U . . .
C7 C 1.0821(3) 0.6632(3) 0.7886(2) 0.0572(15) Uani 1 1 d . . . . .
C8 C 1.0839(4) 0.7177(3) 0.7808(2) 0.0593(15) Uani 1 1 d . . . . .
H8A H 1.122350 0.738912 0.804397 0.071 Uiso 1 1 calc R U . . .
C9 C 1.0280(4) 0.7396(3) 0.7379(2) 0.0629(16) Uani 1 1 d . . . . .
H9 H 1.030000 0.776064 0.731080 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9697(4) 0.7095(3) 0.7050(2) 0.0671(18) Uani 1 1 d . . . . .
C11 C 0.9671(4) 0.6559(3) 0.7130(2) 0.0636(16) Uani 1 1 d . . . . .
H11 H 0.927031 0.635195 0.690185 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0235(3) 0.6329(3) 0.7547(2) 0.0592(15) Uani 1 1 d . . . . .
H12 H 1.022233 0.596176 0.760178 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9135(4) 0.7340(3) 0.6598(3) 0.076(2) Uani 1 1 d . . . . .
C14 C 0.8687(4) 0.7574(3) 0.6232(3) 0.077(2) Uani 1 1 d . . . . .
C15 C 0.8176(4) 0.7874(3) 0.5815(2) 0.0676(18) Uani 1 1 d . . . . .
C16 C 0.8457(4) 0.8315(3) 0.5608(2) 0.0684(18) Uani 1 1 d . . . . .
H16 H 0.899689 0.840608 0.573374 0.082 Uiso 1 1 calc R U . . .
C17 C 0.7940(4) 0.8626(3) 0.5213(2) 0.0598(15) Uani 1 1 d . . . . .
H17 H 0.813652 0.892218 0.506981 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7152(3) 0.8502(2) 0.5034(2) 0.0530(14) Uani 1 1 d . . . . .
C19 C 0.6888(4) 0.8071(3) 0.5245(2) 0.0592(15) Uani 1 1 d . . . . .
H19 H 0.634421 0.798808 0.513066 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7397(4) 0.7746(3) 0.5626(2) 0.0644(16) Uani 1 1 d . . . . .
H20 H 0.720088 0.743946 0.575063 0.077 Uiso 1 1 calc R U . . .
C21 C 1.5202(3) 0.5616(3) 0.8087(2) 0.0570(15) Uani 1 1 d . . . . .
H21 H 1.537192 0.533712 0.833381 0.068 Uiso 1 1 calc R U . . .
C22 C 1.5755(3) 0.5946(3) 0.7980(2) 0.0588(15) Uani 1 1 d . . . . .
H22 H 1.629811 0.589369 0.814988 0.071 Uiso 1 1 calc R U . . .
C23 C 1.5509(3) 0.6360(2) 0.7618(2) 0.0535(14) Uani 1 1 d . . . . .
H23 H 1.588048 0.658954 0.753537 0.064 Uiso 1 1 calc R U . . .
C24 C 1.4713(3) 0.6428(2) 0.7385(2) 0.0490(13) Uani 1 1 d . . . . .
C25 C 1.4190(3) 0.6086(2) 0.7510(2) 0.0468(12) Uani 1 1 d . . . . .
H25 H 1.364377 0.613734 0.735020 0.056 Uiso 1 1 calc R U . . .
C26 C 1.4408(3) 0.6870(2) 0.6993(2) 0.0523(13) Uani 1 1 d . . . . .
H26A H 1.408627 0.711398 0.714011 0.063 Uiso 1 1 calc R U . . .
H26B H 1.485193 0.706815 0.692684 0.063 Uiso 1 1 calc R U . . .
C27 C 1.3450(3) 0.6967(2) 0.6153(2) 0.0486(12) Uani 1 1 d . . . . .
C28 C 1.3363(3) 0.7502(2) 0.6229(2) 0.0492(12) Uani 1 1 d . . . . .
H28 H 1.369571 0.767597 0.653007 0.059 Uiso 1 1 calc R U . . .
C29 C 1.2782(3) 0.7777(2) 0.5859(2) 0.0555(14) Uani 1 1 d . . . . .
H29 H 1.271458 0.813954 0.591533 0.067 Uiso 1 1 calc R U . . .
C30 C 1.2300(3) 0.7538(2) 0.5411(2) 0.0513(13) Uani 1 1 d . . . . .
C31 C 1.2426(4) 0.7011(3) 0.5326(2) 0.0607(15) Uani 1 1 d . . . . .
H31 H 1.210905 0.684451 0.501409 0.073 Uiso 1 1 calc R U . . .
C32 C 1.2997(4) 0.6725(3) 0.5682(2) 0.0600(15) Uani 1 1 d . . . . .
H32 H 1.308447 0.636822 0.561076 0.072 Uiso 1 1 calc R U . . .
C33 C 1.1648(3) 0.7822(3) 0.5059(2) 0.0573(14) Uani 1 1 d . . . . .
C34 C 1.1077(3) 0.8035(3) 0.4781(2) 0.0557(14) Uani 1 1 d . . . . .
C35 C 1.0374(3) 0.8262(2) 0.4440(2) 0.0546(14) Uani 1 1 d . . . . .
C36 C 0.9968(3) 0.8655(2) 0.4635(2) 0.0555(14) Uani 1 1 d . . . . .
H36 H 1.015700 0.876754 0.499585 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9296(3) 0.8878(2) 0.4303(2) 0.0538(14) Uani 1 1 d . . . . .
H37 H 0.902608 0.913891 0.444334 0.065 Uiso 1 1 calc R U . . .
C38 C 0.9003(3) 0.8728(2) 0.3766(2) 0.0512(13) Uani 1 1 d . . . . .
C39 C 0.9413(3) 0.8338(2) 0.3580(2) 0.0525(13) Uani 1 1 d . . . . .
H39 H 0.922965 0.822872 0.321747 0.063 Uiso 1 1 calc R U . . .
C40 C 1.0082(3) 0.8104(2) 0.3911(2) 0.0544(14) Uani 1 1 d . . . . .
H40 H 1.034052 0.783463 0.377395 0.065 Uiso 1 1 calc R U . . .
C41 C 1.4487(4) 0.4486(2) 0.7350(2) 0.0587(15) Uani 1 1 d . . . . .
H41 H 1.475104 0.436232 0.769738 0.070 Uiso 1 1 calc R U . . .
C42 C 1.4771(4) 0.4350(3) 0.6930(3) 0.0633(16) Uani 1 1 d . . . . .
H42 H 1.522932 0.414028 0.698870 0.076 Uiso 1 1 calc R U . . .
C43 C 1.4384(4) 0.4521(2) 0.6419(2) 0.0612(15) Uani 1 1 d . . . . .
H43 H 1.457716 0.442969 0.612551 0.073 Uiso 1 1 calc R U . . .
C44 C 1.3722(4) 0.4823(2) 0.6340(2) 0.0557(14) Uani 1 1 d . . . . .
C45 C 1.3462(3) 0.4955(2) 0.6786(2) 0.0527(14) Uani 1 1 d . . . . .
H45 H 1.300611 0.516625 0.673790 0.063 Uiso 1 1 calc R U . . .
C46 C 1.3276(4) 0.5027(3) 0.5806(2) 0.0606(15) Uani 1 1 d . . . . .
H46A H 1.342466 0.539598 0.576612 0.073 Uiso 1 1 calc R U . . .
H46B H 1.339862 0.481753 0.551932 0.073 Uiso 1 1 calc R U . . .
C47 C 1.1945(4) 0.5260(2) 0.5343(2) 0.0588(15) Uani 1 1 d . . . . .
C48 C 1.2139(4) 0.5473(2) 0.4922(3) 0.0650(17) Uani 1 1 d . . . . .
H48 H 1.266680 0.546453 0.490460 0.078 Uiso 1 1 calc R U . . .
C49 C 1.1561(4) 0.5702(3) 0.4520(3) 0.0674(17) Uani 1 1 d . . . . .
H49 H 1.169838 0.584662 0.422166 0.081 Uiso 1 1 calc R U . . .
C50 C 1.0787(4) 0.5730(2) 0.4533(2) 0.0624(16) Uani 1 1 d . . . . .
C51 C 1.0601(4) 0.5494(3) 0.4967(3) 0.0765(19) Uani 1 1 d . . . . .
H51 H 1.007568 0.549791 0.498980 0.092 Uiso 1 1 calc R U . . .
C52 C 1.1192(5) 0.5251(3) 0.5367(3) 0.079(2) Uani 1 1 d . . . . .
H52 H 1.106398 0.507917 0.565551 0.095 Uiso 1 1 calc R U . . .
C53 C 1.0158(4) 0.5962(2) 0.4111(3) 0.0634(16) Uani 1 1 d . . . . .
C54 C 0.9624(4) 0.6156(2) 0.3788(2) 0.0585(15) Uani 1 1 d . . . . .
C55 C 0.8985(4) 0.6429(2) 0.3409(2) 0.0551(14) Uani 1 1 d . . . . .
C56 C 0.9141(4) 0.6864(2) 0.3130(3) 0.0588(15) Uani 1 1 d . . . . .
H56 H 0.966981 0.695623 0.315727 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8539(4) 0.7160(3) 0.2817(2) 0.0572(15) Uani 1 1 d . . . . .
H57 H 0.865624 0.746075 0.263895 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7748(3) 0.7022(2) 0.2758(2) 0.0502(13) Uani 1 1 d . . . . .
C59 C 0.7598(4) 0.6569(2) 0.3002(2) 0.0547(14) Uani 1 1 d . . . . .
H59 H 0.706947 0.645757 0.294642 0.066 Uiso 1 1 calc R U . . .
C60 C 0.8197(4) 0.6274(2) 0.3324(2) 0.0538(14) Uani 1 1 d . . . . .
H60 H 0.807822 0.596444 0.348887 0.065 Uiso 1 1 calc R U . . .
C61 C 1.2904(3) 0.4258(2) 0.8342(2) 0.0501(13) Uani 1 1 d . . . . .
H61 H 1.343166 0.419047 0.854108 0.060 Uiso 1 1 calc R U . . .
C62 C 1.2311(3) 0.3958(2) 0.8434(2) 0.0530(13) Uani 1 1 d . . . . .
H62 H 1.243283 0.368388 0.869073 0.064 Uiso 1 1 calc R U . . .
C63 C 1.1534(3) 0.4055(2) 0.8155(2) 0.0512(13) Uani 1 1 d . . . . .
H63 H 1.112051 0.385575 0.822483 0.061 Uiso 1 1 calc R U . . .
C64 C 1.1372(3) 0.4452(2) 0.7769(2) 0.0492(12) Uani 1 1 d . . . . .
C65 C 1.1995(3) 0.4738(2) 0.7694(2) 0.0459(12) Uani 1 1 d . . . . .
H65 H 1.188652 0.501065 0.743522 0.055 Uiso 1 1 calc R U . . .
C66 C 1.0532(3) 0.4576(2) 0.7477(2) 0.0556(14) Uani 1 1 d . . . . .
H66A H 1.024924 0.425168 0.732549 0.067 Uiso 1 1 calc R U . . .
H66B H 1.026208 0.473364 0.772481 0.067 Uiso 1 1 calc R U . . .
C67 C 0.9832(3) 0.5121(2) 0.6732(2) 0.0497(13) Uani 1 1 d . . . . .
C68 C 0.9101(3) 0.5027(2) 0.6814(2) 0.0527(13) Uani 1 1 d . . . . .
H68 H 0.905944 0.481648 0.710608 0.063 Uiso 1 1 calc R U . . .
C69 C 0.8436(3) 0.5243(2) 0.6468(2) 0.0531(13) Uani 1 1 d . . . . .
H69 H 0.793490 0.517543 0.651986 0.064 Uiso 1 1 calc R U . . .
C70 C 0.8494(3) 0.5555(2) 0.6048(2) 0.0504(13) Uani 1 1 d . . . . .
C71 C 0.9226(4) 0.5629(2) 0.5963(2) 0.0583(15) Uani 1 1 d . . . . .
H71 H 0.926979 0.582771 0.566439 0.070 Uiso 1 1 calc R U . . .
C72 C 0.9897(4) 0.5415(3) 0.6312(2) 0.0596(15) Uani 1 1 d . . . . .
H72 H 1.039796 0.547319 0.625569 0.072 Uiso 1 1 calc R U . . .
C73 C 0.7824(3) 0.5801(2) 0.5680(2) 0.0556(14) Uani 1 1 d . . . . .
C74 C 0.7334(4) 0.6036(2) 0.5339(2) 0.0587(15) Uani 1 1 d . . . . .
C75 C 0.6809(3) 0.6330(2) 0.4915(2) 0.0540(14) Uani 1 1 d . . . . .
C76 C 0.6933(3) 0.6319(2) 0.4411(2) 0.0531(13) Uani 1 1 d . . . . .
H76 H 0.734681 0.611446 0.434945 0.064 Uiso 1 1 calc R U . . .
C77 C 0.6443(3) 0.6612(2) 0.3992(2) 0.0525(13) Uani 1 1 d . . . . .
H77 H 0.652881 0.660093 0.364784 0.063 Uiso 1 1 calc R U . . .
C78 C 0.5837(3) 0.6917(2) 0.4072(2) 0.0516(13) Uani 1 1 d . . . . .
C79 C 0.5711(4) 0.6912(3) 0.4569(3) 0.0715(19) Uani 1 1 d . . . . .
H79 H 0.528498 0.710776 0.462454 0.086 Uiso 1 1 calc R U . . .
C80 C 0.6185(4) 0.6629(3) 0.4992(3) 0.0732(19) Uani 1 1 d . . . . .
H80 H 0.608762 0.663789 0.533253 0.088 Uiso 1 1 calc R U . . .
C81 C 0.6575(3) 0.8853(2) 0.4620(2) 0.0512(13) Uani 1 1 d . . . . .
C82 C 0.6231(4) 0.9264(3) 0.4938(3) 0.0692(18) Uani 1 1 d . . . . .
H82A H 0.581072 0.946192 0.469003 0.104 Uiso 1 1 calc R U . . .
H82B H 0.664778 0.950498 0.512534 0.104 Uiso 1 1 calc R U . . .
H82C H 0.601883 0.908287 0.519985 0.104 Uiso 1 1 calc R U . . .
C83 C 0.6983(3) 0.9135(2) 0.4261(2) 0.0469(12) Uani 1 1 d . . . . .
C84 C 0.6982(3) 0.9655(2) 0.4118(2) 0.0553(14) Uani 1 1 d . . . . .
H84 H 0.671213 0.993091 0.423702 0.066 Uiso 1 1 calc R U . . .
C85 C 0.7455(3) 0.9703(2) 0.3763(3) 0.0584(15) Uani 1 1 d . . . . .
H85 H 0.755649 1.001808 0.359876 0.070 Uiso 1 1 calc R U . . .
C86 C 0.7748(3) 0.9205(2) 0.3696(2) 0.0507(13) Uani 1 1 d . . . . .
C87 C 0.8301(3) 0.9020(2) 0.3386(2) 0.0477(12) Uani 1 1 d . . . . .
C88 C 0.8643(4) 0.9505(2) 0.3170(3) 0.0602(15) Uani 1 1 d . . . . .
H88A H 0.821680 0.969890 0.292261 0.090 Uiso 1 1 calc R U . . .
H88B H 0.902244 0.938988 0.298234 0.090 Uiso 1 1 calc R U . . .
H88C H 0.890673 0.973258 0.346964 0.090 Uiso 1 1 calc R U . . .
C89 C 0.7881(3) 0.8678(2) 0.2916(2) 0.0491(12) Uani 1 1 d . . . . .
C90 C 0.7674(4) 0.8783(3) 0.2373(2) 0.0598(15) Uani 1 1 d . . . . .
H90 H 0.773973 0.910742 0.221110 0.072 Uiso 1 1 calc R U . . .
C91 C 0.7348(4) 0.8320(3) 0.2102(2) 0.0628(16) Uani 1 1 d . . . . .
H91 H 0.717222 0.827464 0.172536 0.075 Uiso 1 1 calc R U . . .
C92 C 0.7328(3) 0.7946(2) 0.2478(2) 0.0505(13) Uani 1 1 d . . . . .
C93 C 0.7073(3) 0.7370(2) 0.2419(2) 0.0531(14) Uani 1 1 d . . . . .
C94 C 0.6951(4) 0.7227(3) 0.1817(2) 0.0675(18) Uani 1 1 d . . . . .
H94A H 0.654158 0.745084 0.159269 0.101 Uiso 1 1 calc R U . . .
H94B H 0.679196 0.685886 0.175910 0.101 Uiso 1 1 calc R U . . .
H94C H 0.744422 0.728022 0.172349 0.101 Uiso 1 1 calc R U . . .
C95 C 0.6330(3) 0.7274(2) 0.2562(2) 0.0517(13) Uani 1 1 d . . . . .
C96 C 0.5650(4) 0.7021(2) 0.2287(2) 0.0584(15) Uani 1 1 d . . . . .
H96 H 0.553545 0.689246 0.193070 0.070 Uiso 1 1 calc R U . . .
C97 C 0.5160(3) 0.6985(2) 0.2623(3) 0.0587(15) Uani 1 1 d . . . . .
H97 H 0.465488 0.682711 0.253257 0.070 Uiso 1 1 calc R U . . .
C98 C 0.5525(3) 0.7214(2) 0.3107(2) 0.0490(13) Uani 1 1 d . . . . .
C99 C 0.5292(3) 0.7248(2) 0.3615(2) 0.0528(13) Uani 1 1 d . . . . .
C100 C 0.4432(3) 0.7045(3) 0.3509(3) 0.0659(17) Uani 1 1 d . . . . .
H10A H 0.407558 0.727509 0.325033 0.099 Uiso 1 1 calc R U . . .
H10B H 0.428448 0.704493 0.384520 0.099 Uiso 1 1 calc R U . . .
H10C H 0.439576 0.668830 0.336592 0.099 Uiso 1 1 calc R U . . .
C101 C 0.5325(3) 0.7812(2) 0.3825(2) 0.0483(12) Uani 1 1 d . . . . .
C102 C 0.4740(3) 0.8151(2) 0.3852(3) 0.0601(15) Uani 1 1 d . . . . .
H102 H 0.419169 0.809553 0.370533 0.072 Uiso 1 1 calc R U . . .
C103 C 0.5096(3) 0.8599(2) 0.4138(3) 0.0571(15) Uani 1 1 d . . . . .
H103 H 0.483081 0.890145 0.421123 0.069 Uiso 1 1 calc R U . . .
C104 C 0.5899(3) 0.8519(2) 0.4291(2) 0.0470(12) Uani 1 1 d . . . . .
O1B O 0.7687(2) 0.77220(13) 0.40370(14) 0.0446(8) Uani 1 1 d D . . . .
O2B O 1.2188(2) 0.58599(17) 0.69911(17) 0.0666(11) Uani 1 1 d D . . . .
C3B C 0.9903(3) 0.7148(2) 0.5362(2) 0.0595(15) Uani 1 1 d D . . . .
H3BA H 1.031079 0.730225 0.521416 0.071 Uiso 0.65 1 calc R U P A 1
H3BB H 0.969713 0.742994 0.554642 0.071 Uiso 0.65 1 calc R U P A 1
H3BC H 1.010615 0.739758 0.514160 0.071 Uiso 0.35 1 calc R U P B 2
H3BD H 0.980670 0.734928 0.566251 0.071 Uiso 0.35 1 calc R U P B 2
C5B C 1.1033(3) 0.6891(2) 0.6175(2) 0.0564(14) Uani 1 1 d D . . . .
H5BA H 1.145376 0.693288 0.599457 0.068 Uiso 0.65 1 calc R U P C 1
H5BB H 1.095780 0.723423 0.633101 0.068 Uiso 0.65 1 calc R U P C 1
H5BC H 1.127538 0.724233 0.618682 0.068 Uiso 0.35 1 calc R U P D 2
H5BD H 1.069512 0.688660 0.641992 0.068 Uiso 0.35 1 calc R U P D 2
N1B N 0.8826(4) 0.7332(3) 0.4530(3) 0.0562(19) Uani 0.65 1 d D U P E 1
H1B H 0.910992 0.751750 0.436774 0.067 Uiso 0.65 1 calc R U P E 1
C1B C 0.8036(4) 0.7446(3) 0.4405(3) 0.0440(18) Uani 0.65 1 d D U P E 1
H1BA H 0.774346 0.729842 0.462469 0.053 Uiso 0.65 1 calc R U P E 1
C2B C 0.9233(6) 0.6936(4) 0.4901(4) 0.068(3) Uani 0.65 1 d D U P E 1
H2BA H 0.945007 0.667156 0.470249 0.082 Uiso 0.65 1 calc R U P E 1
H2BB H 0.884905 0.675553 0.505304 0.082 Uiso 0.65 1 calc R U P E 1
C4B C 1.0269(4) 0.6736(4) 0.5758(4) 0.052(2) Uani 0.65 1 d D U P E 1
H4BA H 1.037599 0.642573 0.556048 0.062 Uiso 0.65 1 calc R U P E 1
H4BB H 0.988239 0.662831 0.594894 0.062 Uiso 0.65 1 calc R U P E 1
C6B C 1.1939(5) 0.6191(4) 0.6664(4) 0.051(2) Uani 0.65 1 d D U P E 1
H6BA H 1.222974 0.624247 0.641188 0.061 Uiso 0.65 1 calc R U P E 1
N2B N 1.1281(4) 0.6513(3) 0.6598(3) 0.0585(19) Uani 0.65 1 d D U P E 1
H2B H 1.100167 0.648241 0.682841 0.070 Uiso 0.65 1 calc R U P E 1
N1B' N 0.8569(11) 0.7350(7) 0.4740(7) 0.080(5) Uani 0.35 1 d D U P E 2
H1B' H 0.842519 0.757958 0.494640 0.096 Uiso 0.35 1 calc R U P E 2
C1B' C 0.8246(9) 0.7427(7) 0.4182(6) 0.053(4) Uani 0.35 1 d D U P E 2
H1BB H 0.845812 0.725440 0.392962 0.064 Uiso 0.35 1 calc R U P E 2
C2B' C 0.9106(8) 0.6944(7) 0.5018(10) 0.068(3) Uani 0.35 1 d D U P E 2
H2BC H 0.920020 0.669589 0.474985 0.082 Uiso 0.35 1 calc R U P E 2
H2BD H 0.884983 0.674635 0.525069 0.082 Uiso 0.35 1 calc R U P E 2
C4B' C 1.0557(10) 0.6750(7) 0.5599(4) 0.050(4) Uani 0.35 1 d D U P E 2
H4BC H 1.091729 0.673288 0.536880 0.060 Uiso 0.35 1 calc R U P E 2
H4BD H 1.032073 0.639849 0.559967 0.060 Uiso 0.35 1 calc R U P E 2
C6B' C 1.1734(9) 0.6206(6) 0.6824(6) 0.041(4) Uani 0.35 1 d D U P E 2
H6B' H 1.140340 0.631519 0.703502 0.049 Uiso 0.35 1 calc R U P E 2
N2B' N 1.1653(8) 0.6471(5) 0.6321(5) 0.055(3) Uani 0.35 1 d D U P E 2
H2B' H 1.194987 0.639149 0.611187 0.065 Uiso 0.35 1 calc R U P E 2
Cl1R Cl 1.1564(2) 0.50455(15) 0.98958(13) 0.1048(10) Uani 0.75 1 d D . P F 1
Cl2R Cl 1.0338(2) 0.45030(13) 0.90893(16) 0.1131(11) Uani 0.75 1 d D . P F 1
Cl3R Cl 1.09358(17) 0.54844(11) 0.88391(11) 0.0872(7) Uani 0.75 1 d D . P F 1
C1R C 1.0712(4) 0.5112(2) 0.9353(2) 0.098(3) Uani 0.75 1 d D . P F 1
H1R H 1.030095 0.530031 0.947770 0.117 Uiso 0.75 1 calc R U P F 1
Cl4R Cl 1.0168(6) 0.4880(4) 0.9521(4) 0.101(3) Uani 0.25 1 d D U P G 2
Cl5R Cl 1.1359(7) 0.5021(4) 0.8891(5) 0.116(3) Uani 0.25 1 d D U P G 2
Cl6R Cl 1.1648(8) 0.5472(6) 0.9940(5) 0.137(4) Uani 0.25 1 d D U P G 2
C1R' C 1.0916(9) 0.5252(8) 0.9368(6) 0.098(3) Uani 0.25 1 d D U P G 2
H1R' H 1.064401 0.558052 0.920633 0.117 Uiso 0.25 1 calc R U P G 2
N1S N 0.7138(4) 0.2025(3) 0.7403(3) 0.0804(17) Uani 1 1 d . . . . .
C1S C 0.7373(4) 0.2422(4) 0.7541(3) 0.0741(19) Uani 1 1 d . . . . .
C2S C 0.7687(6) 0.2949(4) 0.7732(4) 0.109(3) Uani 1 1 d . . . . .
H2SA H 0.779396 0.314449 0.743603 0.163 Uiso 1 1 calc R U . . .
H2SB H 0.817440 0.291055 0.802135 0.163 Uiso 1 1 calc R U . . .
H2SC H 0.729953 0.313997 0.786529 0.163 Uiso 1 1 calc R U . . .
B1C B 0.4779(6) 0.9185(4) 0.5935(4) 0.065(2) Uani 0.7 1 d D U P H 1
F1C F 0.4831(4) 0.9567(3) 0.5573(3) 0.0931(18) Uani 0.7 1 d D U P H 1
F2C F 0.3994(5) 0.9019(4) 0.5779(3) 0.078(2) Uani 0.7 1 d D U P H 1
F3C F 0.5321(6) 0.8808(4) 0.5947(4) 0.086(3) Uani 0.7 1 d D U P H 1
F4C F 0.4996(5) 0.9474(3) 0.6392(3) 0.109(2) Uani 0.7 1 d D U P H 1
B2C B 0.4712(12) 0.9214(8) 0.6057(8) 0.086(6) Uani 0.2 1 d D U P I 2
F5C F 0.5124(16) 0.9674(9) 0.6078(12) 0.105(6) Uani 0.2 1 d D U P I 2
F6C F 0.4096(14) 0.9169(11) 0.5587(8) 0.088(6) Uani 0.2 1 d D U P I 2
F7C F 0.5164(14) 0.8787(9) 0.6218(10) 0.093(6) Uani 0.2 1 d D U P I 2
F8C F 0.4400(12) 0.9303(9) 0.6471(7) 0.078(4) Uani 0.2 1 d D U P I 2
B3C B 0.4656(17) 0.9077(10) 0.6035(9) 0.041(6) Uani 0.1 1 d D U P J 3
F9C F 0.473(2) 0.9614(9) 0.6045(16) 0.059(6) Uani 0.1 1 d D U P J 3
F10C F 0.398(2) 0.8940(15) 0.5630(12) 0.032(6) Uani 0.1 1 d D U P J 3
F11C F 0.531(2) 0.8794(17) 0.6047(19) 0.040(7) Uani 0.1 1 d D U P J 3
F12C F 0.4532(15) 0.8927(11) 0.6506(8) 0.042(5) Uani 0.1 1 d D U P J 3
N1U N 0.5306(5) 0.7214(4) 0.5858(4) 0.087(2) Uani 0.75 1 d . U P K 1
C1U C 0.4893(6) 0.7502(4) 0.5572(4) 0.069(2) Uani 0.75 1 d . U P K 1
C2U C 0.4341(13) 0.7830(9) 0.5241(8) 0.102(8) Uani 0.75 1 d . U P K 1
H2UA H 0.393019 0.761762 0.500063 0.123 Uiso 0.75 1 calc R U P K 1
H2UB H 0.459781 0.804764 0.502926 0.123 Uiso 0.75 1 calc R U P K 1
H2UC H 0.410509 0.805460 0.545950 0.123 Uiso 0.75 1 calc R U P K 1
N1U' N 0.3236(13) 0.7498(10) 0.4404(9) 0.083(7) Uani 0.25 1 d D U P L 2
C1U' C 0.3759(14) 0.7635(10) 0.4751(9) 0.064(6) Uani 0.25 1 d D U P L 2
C2U' C 0.4400(19) 0.7868(15) 0.5188(13) 0.038(7) Uani 0.25 1 d D U P L 2
H2UD H 0.487467 0.790341 0.506872 0.045 Uiso 0.25 1 calc R U P L 2
H2UE H 0.450914 0.763962 0.550339 0.045 Uiso 0.25 1 calc R U P L 2
H2UF H 0.423615 0.821374 0.528101 0.045 Uiso 0.25 1 calc R U P L 2
B1D B 0.7180(10) 0.4347(5) 0.7155(7) 0.120(3) Uani 0.3 1 d G U P M 1
F1D F 0.7011(12) 0.4884(6) 0.7031(8) 0.123(5) Uani 0.3 1 d G U P M 1
F2D F 0.7192(16) 0.4314(9) 0.7692(8) 0.162(6) Uani 0.3 1 d G U P M 1
F3D F 0.7845(13) 0.4211(9) 0.7028(10) 0.159(6) Uani 0.3 1 d G U P M 1
B2D B 0.7013(10) 0.4473(6) 0.7211(7) 0.120(3) Uani 0.3 1 d D U P M 2
F5D F 0.6730(14) 0.4787(8) 0.6770(8) 0.137(6) Uani 0.3 1 d D U P M 2
F6D F 0.6654(11) 0.4638(8) 0.7598(7) 0.119(4) Uani 0.3 1 d D U P M 2
F7D F 0.7793(8) 0.4376(7) 0.7376(8) 0.113(4) Uani 0.3 1 d D U P M 2
F4D F 0.6677(5) 0.3995(3) 0.7076(4) 0.116(2) Uani 0.6 1 d D U P . .
B1E B 0.8896(13) 0.3729(8) 0.8552(9) 0.108(6) Uani 0.2 1 d D U P N 1
F1E F 0.9345(16) 0.3975(11) 0.8271(11) 0.134(7) Uani 0.2 1 d D U P N 1
F2E F 0.9321(12) 0.3289(7) 0.8793(9) 0.089(5) Uani 0.2 1 d D U P N 1
F3E F 0.8537(11) 0.3970(7) 0.8882(8) 0.086(5) Uani 0.2 1 d D U P N 1
F4E F 0.8300(15) 0.3525(11) 0.8154(10) 0.135(6) Uani 0.2 1 d D U P N 1
B2E B 0.9320(16) 0.3825(10) 0.8329(10) 0.147(7) Uani 0.2 1 d D U P O 2
F5E F 0.9867(18) 0.4184(12) 0.8598(13) 0.155(8) Uani 0.2 1 d D U P O 2
F6E F 0.9058(19) 0.3527(12) 0.8697(11) 0.139(7) Uani 0.2 1 d D U P O 2
F7E F 0.9498(18) 0.3611(11) 0.7902(11) 0.143(7) Uani 0.2 1 d D U P O 2
F8E F 0.8768(17) 0.4158(12) 0.8034(12) 0.147(7) Uani 0.2 1 d D U P O 2
O1W O 0.3445(6) 0.8766(4) 0.6758(4) 0.084(3) Uani 0.5 1 d . . P P 1
H1WA H 0.384313 0.886573 0.661084 0.127 Uiso 0.5 1 d R U P P 1
H1WB H 0.337402 0.902355 0.695247 0.127 Uiso 0.5 1 d R U P P 1
N1T N 0.2409(13) 0.6995(9) 0.3804(10) 0.086(6) Uani 0.25 1 d D U P Q 1
C1T C 0.2846(14) 0.6705(10) 0.4068(12) 0.087(7) Uani 0.25 1 d D U P Q 1
C2T C 0.3379(13) 0.6276(10) 0.4344(13) 0.081(7) Uani 0.25 1 d D U P Q 1
H2TA H 0.349489 0.604286 0.407680 0.122 Uiso 0.25 1 calc R U P Q 1
H2TB H 0.312190 0.607613 0.456955 0.122 Uiso 0.25 1 calc R U P Q 1
H2TC H 0.386882 0.642748 0.456705 0.122 Uiso 0.25 1 calc R U P Q 1
N1Q N 0.5654(12) 0.5875(8) 0.6312(7) 0.065(5) Uani 0.25 1 d D U P R 2
C1Q C 0.5109(13) 0.5832(13) 0.5950(9) 0.084(8) Uani 0.25 1 d D U P R 2
C2Q C 0.4475(14) 0.5810(13) 0.5434(9) 0.084(8) Uani 0.25 1 d D U P R 2
H2QA H 0.452636 0.610954 0.521095 0.126 Uiso 0.25 1 calc R U P R 2
H2QB H 0.396155 0.582202 0.550656 0.126 Uiso 0.25 1 calc R U P R 2
H2QC H 0.452201 0.548376 0.524715 0.126 Uiso 0.25 1 calc R U P R 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.016(4) . ?
Pd1 N4 2.018(5) . ?
Pd1 N1 2.025(5) . ?
Pd1 N3 2.031(5) . ?
O1 C7 1.360(7) . ?
O1 C6 1.445(7) . ?
O2 C27 1.364(6) . ?
O2 C26 1.424(6) . ?
O3 C47 1.401(7) . ?
O3 C46 1.404(8) . ?
O4 C67 1.386(6) . ?
O4 C66 1.427(7) . ?
N1 C5 1.338(7) . ?
N1 C1 1.371(7) . ?
N2 C25 1.352(6) . ?
N2 C21 1.358(7) . ?
N3 C41 1.337(8) . ?
N3 C45 1.364(7) . ?
N4 C61 1.355(7) . ?
N4 C65 1.366(7) . ?
N5 C86 1.374(7) . ?
N5 C83 1.378(7) . ?
N5 H5 0.8800 . ?
N6 C89 1.378(7) . ?
N6 C92 1.391(7) . ?
N6 H6 0.8800 . ?
N7 C98 1.378(7) . ?
N7 C95 1.381(7) . ?
N7 H7 0.8800 . ?
N8 C101 1.365(7) . ?
N8 C104 1.376(7) . ?
N8 H8 0.8800 . ?
C1 C2 1.364(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 C6 1.499(8) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.395(9) . ?
C7 C8 1.407(9) . ?
C8 C9 1.388(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(10) . ?
C10 C13 1.456(9) . ?
C11 C12 1.384(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.213(9) . ?
C14 C15 1.427(9) . ?
C15 C20 1.370(10) . ?
C15 C16 1.397(11) . ?
C16 C17 1.416(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(9) . ?
C18 C81 1.549(8) . ?
C19 C20 1.410(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.378(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(8) . ?
C24 C26 1.516(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.394(8) . ?
C27 C32 1.408(8) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(9) . ?
C30 C33 1.454(8) . ?
C31 C32 1.377(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.197(8) . ?
C34 C35 1.435(8) . ?
C35 C40 1.389(8) . ?
C35 C36 1.409(9) . ?
C36 C37 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(8) . ?
C38 C87 1.549(7) . ?
C39 C40 1.391(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.368(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.405(9) . ?
C44 C46 1.490(8) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.351(9) . ?
C47 C52 1.352(10) . ?
C48 C49 1.376(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.398(10) . ?
C50 C53 1.456(9) . ?
C51 C52 1.399(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.185(8) . ?
C54 C55 1.455(8) . ?
C55 C56 1.396(9) . ?
C55 C60 1.407(9) . ?
C56 C57 1.375(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.410(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(8) . ?
C58 C93 1.554(8) . ?
C59 C60 1.380(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.376(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.400(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(8) . ?
C64 C66 1.506(8) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.356(9) . ?
C67 C68 1.392(8) . ?
C68 C69 1.384(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.381(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(8) . ?
C70 C73 1.445(8) . ?
C71 C72 1.391(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.214(8) . ?
C74 C75 1.440(8) . ?
C75 C76 1.391(8) . ?
C75 C80 1.402(9) . ?
C76 C77 1.404(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.388(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.373(9) . ?
C78 C99 1.557(8) . ?
C79 C80 1.388(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C83 1.514(8) . ?
C81 C104 1.525(8) . ?
C81 C82 1.561(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.378(8) . ?
C84 C85 1.417(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.402(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.508(8) . ?
C87 C89 1.519(8) . ?
C87 C88 1.550(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.384(8) . ?
C90 C91 1.416(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.375(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.531(9) . ?
C93 C95 1.484(9) . ?
C93 C94 1.565(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.379(8) . ?
C96 C97 1.398(9) . ?
C96 H96 0.9500 . ?
C97 C98 1.376(8) . ?
C97 H97 0.9500 . ?
C98 C99 1.492(9) . ?
C99 C101 1.536(8) . ?
C99 C100 1.561(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.367(8) . ?
C102 C103 1.413(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.383(8) . ?
C103 H103 0.9500 . ?
O1B C1B 1.211(8) . ?
O1B C1B' 1.218(14) . ?
O2B C6B 1.193(9) . ?
O2B C6B' 1.193(13) . ?
C3B C4B 1.489(11) . ?
C3B C2B 1.533(5) . ?
C3B C4B' 1.536(18) . ?
C3B C2B' 1.538(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B H3BC 0.9900 . ?
C3B H3BD 0.9900 . ?
C5B N2B 1.439(9) . ?
C5B N2B' 1.506(15) . ?
C5B C4B 1.534(5) . ?
C5B C4B' 1.544(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B H5BC 0.9900 . ?
C5B H5BD 0.9900 . ?
N1B C1B 1.378(7) . ?
N1B C2B 1.446(8) . ?
N1B H1B 0.8800 . ?
C1B H1BA 0.9500 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C6B N2B 1.398(8) . ?
C6B H6BA 0.9500 . ?
N2B H2B 0.8800 . ?
N1B' C1B' 1.420(10) . ?
N1B' C2B' 1.456(10) . ?
N1B' H1B' 0.8800 . ?
C1B' H1BB 0.9500 . ?
C2B' H2BC 0.9900 . ?
C2B' H2BD 0.9900 . ?
C4B' H4BC 0.9900 . ?
C4B' H4BD 0.9900 . ?
C6B' N2B' 1.443(9) . ?
C6B' H6B' 0.9500 . ?
N2B' H2B' 0.8800 . ?
Cl1R C1R 1.766(5) . ?
Cl2R C1R 1.753(5) . ?
Cl3R C1R 1.773(5) . ?
C1R H1R 1.0000 . ?
Cl4R C1R' 1.762(7) . ?
Cl5R C1R' 1.748(7) . ?
Cl6R C1R' 1.772(7) . ?
C1R' H1R' 1.0000 . ?
N1S C1S 1.117(10) . ?
C1S C2S 1.487(12) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
B1C F3C 1.353(10) . ?
B1C F4C 1.362(11) . ?
B1C F1C 1.377(12) . ?
B1C F2C 1.403(10) . ?
B2C F7C 1.350(11) . ?
B2C F8C 1.360(12) . ?
B2C F5C 1.375(13) . ?
B2C F6C 1.399(11) . ?
B3C F11C 1.352(11) . ?
B3C F12C 1.360(12) . ?
B3C F9C 1.376(13) . ?
B3C F10C 1.401(11) . ?
N1U C1U 1.150(13) . ?
C1U C2U 1.39(2) . ?
C2U H2UA 0.9800 . ?
C2U H2UB 0.9800 . ?
C2U H2UC 0.9800 . ?
N1U' C1U' 1.153(4) . ?
C1U' C2U' 1.490(4) . ?
C2U' H2UD 0.9800 . ?
C2U' H2UE 0.9800 . ?
C2U' H2UF 0.9800 . ?
B1D F4D 1.241(16) . ?
B1D F3D 1.3556 . ?
B1D F2D 1.3939 . ?
B1D F1D 1.4228 . ?
B2D F7D 1.350(11) . ?
B2D F4D 1.359(12) . ?
B2D F5D 1.375(13) . ?
B2D F6D 1.399(11) . ?
B1E F3E 1.351(11) . ?
B1E F4E 1.361(12) . ?
B1E F1E 1.375(13) . ?
B1E F2E 1.400(11) . ?
B2E F7E 1.351(11) . ?
B2E F8E 1.361(12) . ?
B2E F5E 1.376(13) . ?
B2E F6E 1.400(11) . ?
O1W H1WA 0.9261 . ?
O1W H1WB 0.8601 . ?
N1T C1T 1.151(5) . ?
C1T C2T 1.493(5) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
N1Q C1Q 1.152(4) . ?
C1Q C2Q 1.492(4) . ?
C2Q H2QA 0.9800 . ?
C2Q H2QB 0.9800 . ?
C2Q H2QC 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
N2 Pd1 N4 176.85(18) . . ?
N2 Pd1 N1 92.25(18) . . ?
N4 Pd1 N1 86.81(18) . . ?
N2 Pd1 N3 85.31(18) . . ?
N4 Pd1 N3 95.54(19) . . ?
N1 Pd1 N3 177.07(18) . . ?
C7 O1 C6 120.2(5) . . ?
C27 O2 C26 117.2(4) . . ?
C47 O3 C46 118.1(5) . . ?
C67 O4 C66 119.3(4) . . ?
C5 N1 C1 119.6(5) . . ?
C5 N1 Pd1 118.0(4) . . ?
C1 N1 Pd1 122.3(4) . . ?
C25 N2 C21 118.3(5) . . ?
C25 N2 Pd1 118.7(3) . . ?
C21 N2 Pd1 122.6(4) . . ?
C41 N3 C45 118.7(5) . . ?
C41 N3 Pd1 121.4(4) . . ?
C45 N3 Pd1 118.1(4) . . ?
C61 N4 C65 117.9(5) . . ?
C61 N4 Pd1 120.9(4) . . ?
C65 N4 Pd1 120.5(4) . . ?
C86 N5 C83 111.0(5) . . ?
C86 N5 H5 124.5 . . ?
C83 N5 H5 124.5 . . ?
C89 N6 C92 109.8(4) . . ?
C89 N6 H6 125.1 . . ?
C92 N6 H6 125.1 . . ?
C98 N7 C95 111.5(5) . . ?
C98 N7 H7 124.3 . . ?
C95 N7 H7 124.3 . . ?
C101 N8 C104 110.5(4) . . ?
C101 N8 H8 124.8 . . ?
C104 N8 H8 124.8 . . ?
C2 C1 N1 120.2(6) . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 117.8(6) . . ?
C3 C4 C6 124.8(6) . . ?
C5 C4 C6 117.2(5) . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
O1 C6 C4 105.7(5) . . ?
O1 C6 H6A 110.6 . . ?
C4 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
C4 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
O1 C7 C12 115.8(6) . . ?
O1 C7 C8 124.2(6) . . ?
C12 C7 C8 119.9(6) . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 C13 119.2(7) . . ?
C11 C10 C13 120.2(7) . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C10 176.0(9) . . ?
C13 C14 C15 177.0(9) . . ?
C20 C15 C16 119.0(6) . . ?
C20 C15 C14 120.6(7) . . ?
C16 C15 C14 120.4(7) . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 C81 120.8(5) . . ?
C17 C18 C81 120.7(6) . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C19 119.8(7) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C22 121.8(5) . . ?
N2 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 118.6(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 C26 119.5(5) . . ?
C23 C24 C26 121.2(5) . . ?
N2 C25 C24 122.6(5) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O2 C26 C24 107.5(4) . . ?
O2 C26 H26A 110.2 . . ?
C24 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
C24 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O2 C27 C28 125.1(5) . . ?
O2 C27 C32 115.2(5) . . ?
C28 C27 C32 119.7(5) . . ?
C29 C28 C27 119.1(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121.9(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 118.2(5) . . ?
C29 C30 C33 120.6(6) . . ?
C31 C30 C33 121.1(6) . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 119.1(6) . . ?
C31 C32 H32 120.5 . . ?
C27 C32 H32 120.5 . . ?
C34 C33 C30 175.6(7) . . ?
C33 C34 C35 176.9(7) . . ?
C40 C35 C36 118.4(5) . . ?
C40 C35 C34 121.1(6) . . ?
C36 C35 C34 120.5(5) . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.7(6) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 117.1(5) . . ?
C39 C38 C87 121.7(5) . . ?
C37 C38 C87 121.0(5) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C35 C40 C39 120.6(6) . . ?
C35 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
N3 C41 C42 122.3(5) . . ?
N3 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 118.3(5) . . ?
C43 C44 C46 123.2(6) . . ?
C45 C44 C46 118.5(6) . . ?
N3 C45 C44 121.5(5) . . ?
N3 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
O3 C46 C44 108.3(5) . . ?
O3 C46 H46A 110.0 . . ?
C44 C46 H46A 110.0 . . ?
O3 C46 H46B 110.0 . . ?
C44 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C52 121.4(6) . . ?
C48 C47 O3 124.5(6) . . ?
C52 C47 O3 114.0(6) . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 122.4(7) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C51 117.1(6) . . ?
C49 C50 C53 124.0(6) . . ?
C51 C50 C53 118.8(7) . . ?
C50 C51 C52 119.8(7) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.1(7) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C50 176.4(7) . . ?
C53 C54 C55 176.0(7) . . ?
C56 C55 C60 118.2(5) . . ?
C56 C55 C54 120.2(6) . . ?
C60 C55 C54 121.5(6) . . ?
C57 C56 C55 120.8(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 120.7(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.1(5) . . ?
C59 C58 C93 121.5(5) . . ?
C57 C58 C93 120.3(5) . . ?
C60 C59 C58 121.5(6) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
N4 C61 C62 121.8(5) . . ?
N4 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C63 120.3(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 118.2(5) . . ?
C65 C64 C66 122.3(5) . . ?
C63 C64 C66 119.4(5) . . ?
N4 C65 C64 123.1(5) . . ?
N4 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
O4 C66 C64 107.6(5) . . ?
O4 C66 H66A 110.2 . . ?
C64 C66 H66A 110.2 . . ?
O4 C66 H66B 110.2 . . ?
C64 C66 H66B 110.2 . . ?
H66A C66 H66B 108.5 . . ?
C72 C67 O4 114.7(5) . . ?
C72 C67 C68 120.7(5) . . ?
O4 C67 C68 124.5(5) . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.5(6) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 118.9(5) . . ?
C69 C70 C73 123.2(5) . . ?
C71 C70 C73 117.9(5) . . ?
C70 C71 C72 120.7(6) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 119.6(6) . . ?
C67 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C70 171.3(7) . . ?
C73 C74 C75 174.7(7) . . ?
C76 C75 C80 118.9(5) . . ?
C76 C75 C74 118.4(5) . . ?
C80 C75 C74 122.8(6) . . ?
C75 C76 C77 119.8(5) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
C78 C77 C76 121.3(6) . . ?
C78 C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
C79 C78 C77 118.1(5) . . ?
C79 C78 C99 119.8(5) . . ?
C77 C78 C99 122.1(5) . . ?
C78 C79 C80 122.1(6) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C75 119.8(6) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C83 C81 C104 110.8(4) . . ?
C83 C81 C18 111.6(5) . . ?
C104 C81 C18 109.2(5) . . ?
C83 C81 C82 109.4(5) . . ?
C104 C81 C82 108.2(5) . . ?
C18 C81 C82 107.4(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 N5 107.3(5) . . ?
C84 C83 C81 131.2(5) . . ?
N5 C83 C81 121.5(5) . . ?
C83 C84 C85 107.7(5) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 H84 126.2 . . ?
C86 C85 C84 108.0(5) . . ?
C86 C85 H85 126.0 . . ?
C84 C85 H85 126.0 . . ?
N5 C86 C85 106.0(5) . . ?
N5 C86 C87 122.0(5) . . ?
C85 C86 C87 131.9(5) . . ?
C86 C87 C89 111.5(4) . . ?
C86 C87 C38 109.5(4) . . ?
C89 C87 C38 111.4(4) . . ?
C86 C87 C88 108.8(5) . . ?
C89 C87 C88 108.7(5) . . ?
C38 C87 C88 106.9(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N6 C89 C90 107.3(5) . . ?
N6 C89 C87 122.7(5) . . ?
C90 C89 C87 130.0(5) . . ?
C89 C90 C91 107.6(5) . . ?
C89 C90 H90 126.2 . . ?
C91 C90 H90 126.2 . . ?
C92 C91 C90 108.3(5) . . ?
C92 C91 H91 125.9 . . ?
C90 C91 H91 125.9 . . ?
C91 C92 N6 106.9(5) . . ?
C91 C92 C93 131.3(5) . . ?
N6 C92 C93 121.7(5) . . ?
C95 C93 C92 113.0(5) . . ?
C95 C93 C58 111.1(5) . . ?
C92 C93 C58 109.4(5) . . ?
C95 C93 C94 109.1(5) . . ?
C92 C93 C94 106.3(5) . . ?
C58 C93 C94 107.7(4) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N7 105.8(5) . . ?
C96 C95 C93 130.9(5) . . ?
N7 C95 C93 123.0(5) . . ?
C95 C96 C97 108.1(5) . . ?
C95 C96 H96 126.0 . . ?
C97 C96 H96 126.0 . . ?
C98 C97 C96 109.3(5) . . ?
C98 C97 H97 125.3 . . ?
C96 C97 H97 125.3 . . ?
C97 C98 N7 105.3(5) . . ?
C97 C98 C99 131.3(5) . . ?
N7 C98 C99 123.2(5) . . ?
C98 C99 C101 112.2(5) . . ?
C98 C99 C78 112.3(5) . . ?
C101 C99 C78 106.5(5) . . ?
C98 C99 C100 108.8(5) . . ?
C101 C99 C100 108.2(5) . . ?
C78 C99 C100 108.8(5) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N8 C101 C102 107.5(5) . . ?
N8 C101 C99 121.2(5) . . ?
C102 C101 C99 131.1(5) . . ?
C101 C102 C103 107.7(5) . . ?
C101 C102 H102 126.1 . . ?
C103 C102 H102 126.1 . . ?
C104 C103 C102 107.8(5) . . ?
C104 C103 H103 126.1 . . ?
C102 C103 H103 126.1 . . ?
N8 C104 C103 106.4(5) . . ?
N8 C104 C81 122.1(4) . . ?
C103 C104 C81 131.5(5) . . ?
C4B C3B C2B 112.6(6) . . ?
C4B' C3B C2B' 118.6(10) . . ?
C4B C3B H3BA 109.1 . . ?
C2B C3B H3BA 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
C2B C3B H3BB 109.1 . . ?
H3BA C3B H3BB 107.8 . . ?
C4B' C3B H3BC 107.7 . . ?
C2B' C3B H3BC 107.7 . . ?
C4B' C3B H3BD 107.7 . . ?
C2B' C3B H3BD 107.7 . . ?
H3BC C3B H3BD 107.1 . . ?
N2B C5B C4B 112.8(6) . . ?
N2B' C5B C4B' 104.0(9) . . ?
N2B C5B H5BA 109.0 . . ?
C4B C5B H5BA 109.0 . . ?
N2B C5B H5BB 109.0 . . ?
C4B C5B H5BB 109.0 . . ?
H5BA C5B H5BB 107.8 . . ?
N2B' C5B H5BC 111.0 . . ?
C4B' C5B H5BC 111.0 . . ?
N2B' C5B H5BD 111.0 . . ?
C4B' C5B H5BD 111.0 . . ?
H5BC C5B H5BD 109.0 . . ?
C1B N1B C2B 126.3(8) . . ?
C1B N1B H1B 116.9 . . ?
C2B N1B H1B 116.9 . . ?
O1B C1B N1B 124.9(8) . . ?
O1B C1B H1BA 117.6 . . ?
N1B C1B H1BA 117.6 . . ?
N1B C2B C3B 114.2(7) . . ?
N1B C2B H2BA 108.7 . . ?
C3B C2B H2BA 108.7 . . ?
N1B C2B H2BB 108.7 . . ?
C3B C2B H2BB 108.7 . . ?
H2BA C2B H2BB 107.6 . . ?
C3B C4B C5B 115.8(6) . . ?
C3B C4B H4BA 108.3 . . ?
C5B C4B H4BA 108.3 . . ?
C3B C4B H4BB 108.3 . . ?
C5B C4B H4BB 108.3 . . ?
H4BA C4B H4BB 107.4 . . ?
O2B C6B N2B 129.3(10) . . ?
O2B C6B H6BA 115.3 . . ?
N2B C6B H6BA 115.3 . . ?
C6B N2B C5B 123.7(8) . . ?
C6B N2B H2B 118.2 . . ?
C5B N2B H2B 118.2 . . ?
C1B' N1B' C2B' 129.0(18) . . ?
C1B' N1B' H1B' 115.5 . . ?
C2B' N1B' H1B' 115.5 . . ?
O1B C1B' N1B' 117.6(15) . . ?
O1B C1B' H1BB 121.2 . . ?
N1B' C1B' H1BB 121.2 . . ?
N1B' C2B' C3B 114.6(13) . . ?
N1B' C2B' H2BC 108.6 . . ?
C3B C2B' H2BC 108.6 . . ?
N1B' C2B' H2BD 108.6 . . ?
C3B C2B' H2BD 108.6 . . ?
H2BC C2B' H2BD 107.6 . . ?
C3B C4B' C5B 112.5(10) . . ?
C3B C4B' H4BC 109.1 . . ?
C5B C4B' H4BC 109.1 . . ?
C3B C4B' H4BD 109.1 . . ?
C5B C4B' H4BD 109.1 . . ?
H4BC C4B' H4BD 107.8 . . ?
O2B C6B' N2B' 124.4(14) . . ?
O2B C6B' H6B' 117.8 . . ?
N2B' C6B' H6B' 117.8 . . ?
C6B' N2B' C5B 116.4(11) . . ?
C6B' N2B' H2B' 121.8 . . ?
C5B N2B' H2B' 121.8 . . ?
Cl2R C1R Cl1R 112.0(4) . . ?
Cl2R C1R Cl3R 108.7(3) . . ?
Cl1R C1R Cl3R 109.5(3) . . ?
Cl2R C1R H1R 108.9 . . ?
Cl1R C1R H1R 108.9 . . ?
Cl3R C1R H1R 108.9 . . ?
Cl5R C1R' Cl4R 119.6(10) . . ?
Cl5R C1R' Cl6R 109.6(10) . . ?
Cl4R C1R' Cl6R 113.7(10) . . ?
Cl5R C1R' H1R' 104.0 . . ?
Cl4R C1R' H1R' 104.0 . . ?
Cl6R C1R' H1R' 104.0 . . ?
N1S C1S C2S 179.3(9) . . ?
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 . . ?
F3C B1C F4C 109.9(8) . . ?
F3C B1C F1C 109.7(10) . . ?
F4C B1C F1C 99.0(8) . . ?
F3C B1C F2C 115.6(9) . . ?
F4C B1C F2C 115.7(10) . . ?
F1C B1C F2C 105.4(8) . . ?
F7C B2C F8C 103.0(17) . . ?
F7C B2C F5C 114.5(19) . . ?
F8C B2C F5C 98.9(16) . . ?
F7C B2C F6C 117.1(18) . . ?
F8C B2C F6C 108.4(17) . . ?
F5C B2C F6C 112.4(18) . . ?
F11C B3C F12C 100.3(19) . . ?
F11C B3C F9C 117(2) . . ?
F12C B3C F9C 107.5(19) . . ?
F11C B3C F10C 115(2) . . ?
F12C B3C F10C 106.8(19) . . ?
F9C B3C F10C 108.5(19) . . ?
N1U C1U C2U 175.0(14) . . ?
C1U C2U H2UA 109.5 . . ?
C1U C2U H2UB 109.5 . . ?
H2UA C2U H2UB 109.5 . . ?
C1U C2U H2UC 109.5 . . ?
H2UA C2U H2UC 109.5 . . ?
H2UB C2U H2UC 109.5 . . ?
N1U' C1U' C2U' 174(3) . . ?
C1U' C2U' H2UD 109.5 . . ?
C1U' C2U' H2UE 109.5 . . ?
H2UD C2U' H2UE 109.5 . . ?
C1U' C2U' H2UF 109.5 . . ?
H2UD C2U' H2UF 109.5 . . ?
H2UE C2U' H2UF 109.5 . . ?
F4D B1D F3D 114.0(14) . . ?
F4D B1D F2D 86.2(15) . . ?
F3D B1D F2D 117.2 . . ?
F4D B1D F1D 124.4(14) . . ?
F3D B1D F1D 109.5 . . ?
F2D B1D F1D 103.2 . . ?
F7D B2D F4D 104.7(13) . . ?
F7D B2D F5D 118.5(17) . . ?
F4D B2D F5D 106.1(15) . . ?
F7D B2D F6D 117.1(16) . . ?
F4D B2D F6D 101.7(13) . . ?
F5D B2D F6D 106.9(15) . . ?
F3E B1E F4E 104.8(17) . . ?
F3E B1E F1E 125(2) . . ?
F4E B1E F1E 102.2(18) . . ?
F3E B1E F2E 111.8(16) . . ?
F4E B1E F2E 104.0(17) . . ?
F1E B1E F2E 106.6(17) . . ?
F7E B2E F8E 94.8(18) . . ?
F7E B2E F5E 113(2) . . ?
F8E B2E F5E 99.5(19) . . ?
F7E B2E F6E 123(2) . . ?
F8E B2E F6E 114(2) . . ?
F5E B2E F6E 109.5(19) . . ?
H1WA O1W H1WB 106.7 . . ?
N1T C1T C2T 172(3) . . ?
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 . . ?
N1Q C1Q C2Q 172(3) . . ?
C1Q C2Q H2QA 109.5 . . ?
C1Q C2Q H2QB 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
C1Q C2Q H2QC 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.1(8) . . . . ?
Pd1 N1 C1 C2 -176.0(4) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C2 C3 C4 C6 176.0(5) . . . . ?
C1 N1 C5 C4 -0.6(8) . . . . ?
Pd1 N1 C5 C4 175.7(4) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C6 C4 C5 N1 -175.6(5) . . . . ?
C7 O1 C6 C4 -154.4(5) . . . . ?
C3 C4 C6 O1 -117.0(6) . . . . ?
C5 C4 C6 O1 58.7(7) . . . . ?
C6 O1 C7 C12 174.1(5) . . . . ?
C6 O1 C7 C8 -5.4(8) . . . . ?
O1 C7 C8 C9 177.2(5) . . . . ?
C12 C7 C8 C9 -2.2(9) . . . . ?
C7 C8 C9 C10 3.1(9) . . . . ?
C8 C9 C10 C11 -2.1(10) . . . . ?
C8 C9 C10 C13 -178.7(6) . . . . ?
C9 C10 C11 C12 0.3(9) . . . . ?
C13 C10 C11 C12 176.8(6) . . . . ?
C10 C11 C12 C7 0.5(9) . . . . ?
O1 C7 C12 C11 -179.0(5) . . . . ?
C8 C7 C12 C11 0.4(9) . . . . ?
C20 C15 C16 C17 0.6(9) . . . . ?
C14 C15 C16 C17 -176.9(6) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C16 C17 C18 C81 177.3(5) . . . . ?
C17 C18 C19 C20 -1.6(9) . . . . ?
C81 C18 C19 C20 -179.4(5) . . . . ?
C16 C15 C20 C19 -2.7(9) . . . . ?
C14 C15 C20 C19 174.9(6) . . . . ?
C18 C19 C20 C15 3.3(9) . . . . ?
C25 N2 C21 C22 -1.5(9) . . . . ?
Pd1 N2 C21 C22 171.5(5) . . . . ?
N2 C21 C22 C23 0.2(10) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C23 C24 C25 -0.6(9) . . . . ?
C22 C23 C24 C26 179.5(6) . . . . ?
C21 N2 C25 C24 1.7(8) . . . . ?
Pd1 N2 C25 C24 -171.5(4) . . . . ?
C23 C24 C25 N2 -0.7(9) . . . . ?
C26 C24 C25 N2 179.2(5) . . . . ?
C27 O2 C26 C24 163.5(5) . . . . ?
C25 C24 C26 O2 -56.4(7) . . . . ?
C23 C24 C26 O2 123.5(6) . . . . ?
C26 O2 C27 C28 -0.6(8) . . . . ?
C26 O2 C27 C32 -179.4(5) . . . . ?
O2 C27 C28 C29 -173.5(5) . . . . ?
C32 C27 C28 C29 5.3(9) . . . . ?
C27 C28 C29 C30 -1.5(9) . . . . ?
C28 C29 C30 C31 -2.1(9) . . . . ?
C28 C29 C30 C33 173.8(5) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C33 C30 C31 C32 -174.1(6) . . . . ?
C30 C31 C32 C27 2.0(10) . . . . ?
O2 C27 C32 C31 173.3(6) . . . . ?
C28 C27 C32 C31 -5.6(9) . . . . ?
C40 C35 C36 C37 -0.3(9) . . . . ?
C34 C35 C36 C37 179.2(6) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C36 C37 C38 C39 0.9(9) . . . . ?
C36 C37 C38 C87 -173.7(5) . . . . ?
C37 C38 C39 C40 0.2(8) . . . . ?
C87 C38 C39 C40 174.7(5) . . . . ?
C36 C35 C40 C39 1.3(9) . . . . ?
C34 C35 C40 C39 -178.1(6) . . . . ?
C38 C39 C40 C35 -1.3(9) . . . . ?
C45 N3 C41 C42 1.5(8) . . . . ?
Pd1 N3 C41 C42 -162.8(5) . . . . ?
N3 C41 C42 C43 -1.1(10) . . . . ?
C41 C42 C43 C44 -0.2(10) . . . . ?
C42 C43 C44 C45 0.8(9) . . . . ?
C42 C43 C44 C46 179.4(6) . . . . ?
C41 N3 C45 C44 -0.8(8) . . . . ?
Pd1 N3 C45 C44 164.1(4) . . . . ?
C43 C44 C45 N3 -0.4(8) . . . . ?
C46 C44 C45 N3 -179.0(5) . . . . ?
C47 O3 C46 C44 167.4(5) . . . . ?
C43 C44 C46 O3 140.8(6) . . . . ?
C45 C44 C46 O3 -40.6(7) . . . . ?
C46 O3 C47 C48 11.5(9) . . . . ?
C46 O3 C47 C52 -173.7(6) . . . . ?
C52 C47 C48 C49 2.5(10) . . . . ?
O3 C47 C48 C49 176.9(6) . . . . ?
C47 C48 C49 C50 1.0(10) . . . . ?
C48 C49 C50 C51 -2.7(10) . . . . ?
C48 C49 C50 C53 -179.0(6) . . . . ?
C49 C50 C51 C52 1.1(10) . . . . ?
C53 C50 C51 C52 177.6(6) . . . . ?
C48 C47 C52 C51 -4.0(11) . . . . ?
O3 C47 C52 C51 -179.1(6) . . . . ?
C50 C51 C52 C47 2.2(11) . . . . ?
C60 C55 C56 C57 5.6(9) . . . . ?
C54 C55 C56 C57 -172.6(6) . . . . ?
C55 C56 C57 C58 -1.9(9) . . . . ?
C56 C57 C58 C59 -3.0(8) . . . . ?
C56 C57 C58 C93 177.9(5) . . . . ?
C57 C58 C59 C60 4.2(8) . . . . ?
C93 C58 C59 C60 -176.8(5) . . . . ?
C58 C59 C60 C55 -0.4(8) . . . . ?
C56 C55 C60 C59 -4.5(8) . . . . ?
C54 C55 C60 C59 173.7(5) . . . . ?
C65 N4 C61 C62 0.2(8) . . . . ?
Pd1 N4 C61 C62 170.9(4) . . . . ?
N4 C61 C62 C63 -1.1(9) . . . . ?
C61 C62 C63 C64 1.8(8) . . . . ?
C62 C63 C64 C65 -1.6(8) . . . . ?
C62 C63 C64 C66 -177.7(5) . . . . ?
C61 N4 C65 C64 -0.1(8) . . . . ?
Pd1 N4 C65 C64 -170.8(4) . . . . ?
C63 C64 C65 N4 0.8(8) . . . . ?
C66 C64 C65 N4 176.8(5) . . . . ?
C67 O4 C66 C64 -178.8(5) . . . . ?
C65 C64 C66 O4 12.4(8) . . . . ?
C63 C64 C66 O4 -171.7(5) . . . . ?
C66 O4 C67 C72 -173.1(5) . . . . ?
C66 O4 C67 C68 7.1(8) . . . . ?
C72 C67 C68 C69 -1.1(9) . . . . ?
O4 C67 C68 C69 178.7(5) . . . . ?
C67 C68 C69 C70 -0.9(9) . . . . ?
C68 C69 C70 C71 3.1(9) . . . . ?
C68 C69 C70 C73 -178.6(6) . . . . ?
C69 C70 C71 C72 -3.3(9) . . . . ?
C73 C70 C71 C72 178.2(6) . . . . ?
O4 C67 C72 C71 -178.9(5) . . . . ?
C68 C67 C72 C71 0.8(9) . . . . ?
C70 C71 C72 C67 1.4(10) . . . . ?
C80 C75 C76 C77 1.0(9) . . . . ?
C74 C75 C76 C77 -178.4(5) . . . . ?
C75 C76 C77 C78 0.4(9) . . . . ?
C76 C77 C78 C79 -2.1(9) . . . . ?
C76 C77 C78 C99 179.4(5) . . . . ?
C77 C78 C79 C80 2.5(11) . . . . ?
C99 C78 C79 C80 -179.1(6) . . . . ?
C78 C79 C80 C75 -1.0(12) . . . . ?
C76 C75 C80 C79 -0.7(10) . . . . ?
C74 C75 C80 C79 178.7(7) . . . . ?
C19 C18 C81 C83 -153.7(5) . . . . ?
C17 C18 C81 C83 28.5(7) . . . . ?
C19 C18 C81 C104 -30.9(7) . . . . ?
C17 C18 C81 C104 151.3(5) . . . . ?
C19 C18 C81 C82 86.3(7) . . . . ?
C17 C18 C81 C82 -91.5(7) . . . . ?
C86 N5 C83 C84 0.7(6) . . . . ?
C86 N5 C83 C81 179.6(4) . . . . ?
C104 C81 C83 C84 107.5(6) . . . . ?
C18 C81 C83 C84 -130.5(6) . . . . ?
C82 C81 C83 C84 -11.7(8) . . . . ?
C104 C81 C83 N5 -71.1(6) . . . . ?
C18 C81 C83 N5 50.8(6) . . . . ?
C82 C81 C83 N5 169.6(5) . . . . ?
N5 C83 C84 C85 -0.1(6) . . . . ?
C81 C83 C84 C85 -178.9(5) . . . . ?
C83 C84 C85 C86 -0.5(6) . . . . ?
C83 N5 C86 C85 -1.0(6) . . . . ?
C83 N5 C86 C87 177.5(4) . . . . ?
C84 C85 C86 N5 0.9(6) . . . . ?
C84 C85 C86 C87 -177.4(5) . . . . ?
N5 C86 C87 C89 69.8(6) . . . . ?
C85 C86 C87 C89 -112.2(6) . . . . ?
N5 C86 C87 C38 -53.8(6) . . . . ?
C85 C86 C87 C38 124.2(6) . . . . ?
N5 C86 C87 C88 -170.3(5) . . . . ?
C85 C86 C87 C88 7.7(8) . . . . ?
C39 C38 C87 C86 152.5(5) . . . . ?
C37 C38 C87 C86 -33.2(7) . . . . ?
C39 C38 C87 C89 28.7(7) . . . . ?
C37 C38 C87 C89 -157.0(5) . . . . ?
C39 C38 C87 C88 -89.8(6) . . . . ?
C37 C38 C87 C88 84.4(7) . . . . ?
C92 N6 C89 C90 2.8(6) . . . . ?
C92 N6 C89 C87 -176.0(5) . . . . ?
C86 C87 C89 N6 -73.1(6) . . . . ?
C38 C87 C89 N6 49.5(7) . . . . ?
C88 C87 C89 N6 167.0(5) . . . . ?
C86 C87 C89 C90 108.4(7) . . . . ?
C38 C87 C89 C90 -129.0(6) . . . . ?
C88 C87 C89 C90 -11.5(8) . . . . ?
N6 C89 C90 C91 -3.1(7) . . . . ?
C87 C89 C90 C91 175.5(6) . . . . ?
C89 C90 C91 C92 2.4(7) . . . . ?
C90 C91 C92 N6 -0.7(7) . . . . ?
C90 C91 C92 C93 -176.9(6) . . . . ?
C89 N6 C92 C91 -1.2(6) . . . . ?
C89 N6 C92 C93 175.4(5) . . . . ?
C91 C92 C93 C95 -109.9(7) . . . . ?
N6 C92 C93 C95 74.4(6) . . . . ?
C91 C92 C93 C58 125.7(7) . . . . ?
N6 C92 C93 C58 -50.0(7) . . . . ?
C91 C92 C93 C94 9.7(8) . . . . ?
N6 C92 C93 C94 -166.0(5) . . . . ?
C59 C58 C93 C95 21.3(7) . . . . ?
C57 C58 C93 C95 -159.6(5) . . . . ?
C59 C58 C93 C92 146.8(5) . . . . ?
C57 C58 C93 C92 -34.1(7) . . . . ?
C59 C58 C93 C94 -98.1(6) . . . . ?
C57 C58 C93 C94 81.0(7) . . . . ?
C98 N7 C95 C96 1.0(6) . . . . ?
C98 N7 C95 C93 -173.5(5) . . . . ?
C92 C93 C95 C96 128.9(6) . . . . ?
C58 C93 C95 C96 -107.7(7) . . . . ?
C94 C93 C95 C96 10.9(9) . . . . ?
C92 C93 C95 N7 -58.1(7) . . . . ?
C58 C93 C95 N7 65.3(7) . . . . ?
C94 C93 C95 N7 -176.1(5) . . . . ?
N7 C95 C96 C97 -0.7(6) . . . . ?
C93 C95 C96 C97 173.3(6) . . . . ?
C95 C96 C97 C98 0.1(7) . . . . ?
C96 C97 C98 N7 0.5(6) . . . . ?
C96 C97 C98 C99 -174.8(6) . . . . ?
C95 N7 C98 C97 -0.9(6) . . . . ?
C95 N7 C98 C99 174.9(5) . . . . ?
C97 C98 C99 C101 -129.0(6) . . . . ?
N7 C98 C99 C101 56.4(7) . . . . ?
C97 C98 C99 C78 111.2(6) . . . . ?
N7 C98 C99 C78 -63.4(7) . . . . ?
C97 C98 C99 C100 -9.3(8) . . . . ?
N7 C98 C99 C100 176.1(5) . . . . ?
C79 C78 C99 C98 179.0(6) . . . . ?
C77 C78 C99 C98 -2.6(8) . . . . ?
C79 C78 C99 C101 55.9(7) . . . . ?
C77 C78 C99 C101 -125.7(6) . . . . ?
C79 C78 C99 C100 -60.5(8) . . . . ?
C77 C78 C99 C100 117.9(6) . . . . ?
C104 N8 C101 C102 3.3(6) . . . . ?
C104 N8 C101 C99 -171.8(5) . . . . ?
C98 C99 C101 N8 -76.5(6) . . . . ?
C78 C99 C101 N8 46.7(7) . . . . ?
C100 C99 C101 N8 163.5(5) . . . . ?
C98 C99 C101 C102 109.7(7) . . . . ?
C78 C99 C101 C102 -127.1(7) . . . . ?
C100 C99 C101 C102 -10.3(9) . . . . ?
N8 C101 C102 C103 -1.2(7) . . . . ?
C99 C101 C102 C103 173.2(6) . . . . ?
C101 C102 C103 C104 -1.3(7) . . . . ?
C101 N8 C104 C103 -4.1(6) . . . . ?
C101 N8 C104 C81 176.8(5) . . . . ?
C102 C103 C104 N8 3.3(7) . . . . ?
C102 C103 C104 C81 -177.7(6) . . . . ?
C83 C81 C104 N8 76.7(6) . . . . ?
C18 C81 C104 N8 -46.6(7) . . . . ?
C82 C81 C104 N8 -163.3(5) . . . . ?
C83 C81 C104 C103 -102.1(7) . . . . ?
C18 C81 C104 C103 134.5(6) . . . . ?
C82 C81 C104 C103 17.9(9) . . . . ?
C2B N1B C1B O1B -168.2(8) . . . . ?
C1B N1B C2B C3B -121.3(10) . . . . ?
C4B C3B C2B N1B 175.7(9) . . . . ?
C2B C3B C4B C5B 169.5(8) . . . . ?
N2B C5B C4B C3B 169.7(7) . . . . ?
O2B C6B N2B C5B -178.5(8) . . . . ?
C4B C5B N2B C6B 110.0(9) . . . . ?
C2B' N1B' C1B' O1B 164.9(18) . . . . ?
C1B' N1B' C2B' C3B 118(2) . . . . ?
C4B' C3B C2B' N1B' -170.4(17) . . . . ?
C2B' C3B C4B' C5B -140.6(15) . . . . ?
N2B' C5B C4B' C3B -177.9(11) . . . . ?
O2B C6B' N2B' C5B 178.7(13) . . . . ?
C4B' C5B N2B' C6B' -129.4(13) . . . . ?

_refine_diff_density_max         1.781
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.133




