# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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_EHN6SEH-4F
_database_code_depnum_ccdc_archive 'CCDC 2096622'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_EHN6SEH-4F          
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 8.4 Ratio
RESPONSE: Long disordered alkane chains show larger
displacements at larger distance
from the backbone.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#



_audit_creation_date             2021-04-15T14:43:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     
https://urldefense.com/v3/__ftp://ftp.iucr.org/pub/cif_core.dic__;!!KjDnqvtInNPT!1WnLzVHmyxV_3MZgNOKGx-8Dw7w8ISF3LUtS1MeUBgSttaBq6C52uwx8v9Neavtr0PY$

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H83 F4 N9 O2 S2 Se2, C3 H6 O'
_chemical_formula_sum            'C83 H89 F4 N9 O3 S2 Se2'
_chemical_formula_weight         1558.67

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7514(12)
_cell_length_b                   17.3977(17)
_cell_length_c                   19.925(2)
_cell_angle_alpha                102.675(6)
_cell_angle_beta                 98.649(6)
_cell_angle_gamma                99.031(5)
_cell_volume                     3852.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.94
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.948

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.052087
_diffrn_orient_matrix_ub_12      -0.028815
_diffrn_orient_matrix_ub_13      -0.027364
_diffrn_orient_matrix_ub_21      -0.015717
_diffrn_orient_matrix_ub_22      0.029631
_diffrn_orient_matrix_ub_23      -0.037028
_diffrn_orient_matrix_ub_31      0.068903
_diffrn_orient_matrix_ub_32      0.04362
_diffrn_orient_matrix_ub_33      0.02505
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_number            31189
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.067
_diffrn_reflns_theta_max         26.562
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             15876
_reflns_number_gt                9268
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+3.0288P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15876
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     1203
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2064
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.4249(5) 0.0206(3) 0.8009(3) 0.0243(9) Uani 1 1 d . U . . .
C2 C 0.3875(5) 0.0495(3) 0.7424(3) 0.0261(10) Uani 1 1 d . U . . .
C3 C 0.4352(5) 0.1283(3) 0.7382(3) 0.0264(10) Uani 1 1 d . U . . .
C4 C 0.3093(5) 0.0116(3) 0.6790(3) 0.0286(10) Uani 1 1 d . U . . .
C5 C 0.3094(5) 0.0661(3) 0.6379(3) 0.0283(10) Uani 1 1 d . U . . .
C6 C 0.2372(5) 0.0340(3) 0.5706(3) 0.0321(11) Uani 1 1 d . U . . .
C7 C 0.1823(5) -0.0465(3) 0.5631(3) 0.0333(12) Uani 1 1 d . U . . .
C8 C 0.1072(5) -0.0843(4) 0.5000(3) 0.0386(12) Uani 1 1 d . U . . .
C9 C 0.1001(5) -0.0369(4) 0.4518(3) 0.0351(12) Uani 1 1 d . U . . .
C10 C 0.0275(5) -0.0659(4) 0.3850(3) 0.0338(12) Uani 1 1 d . U . . .
H10 H -0.0123 -0.1201 0.3762 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0024(5) -0.0315(4) 0.3299(3) 0.0363(12) Uani 1 1 d . U . . .
C12 C 0.0477(6) 0.0506(4) 0.3258(3) 0.0423(13) Uani 1 1 d . U . . .
C13 C -0.0072(6) 0.0608(4) 0.2582(3) 0.0444(13) Uani 1 1 d . U . . .
C14 C 0.0055(7) 0.1285(5) 0.2331(4) 0.0565(15) Uani 1 1 d . U . . .
H14 H 0.0573 0.1773 0.2583 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0646(8) 0.1197(5) 0.1666(4) 0.0639(17) Uani 1 1 d . U . . .
C16 C -0.1394(8) 0.0519(6) 0.1322(4) 0.0657(18) Uani 1 1 d . U . . .
C17 C -0.1498(6) -0.0144(5) 0.1561(4) 0.0527(14) Uani 1 1 d . U . . .
H17 H -0.2011 -0.0627 0.1293 0.063 Uiso 1 1 calc R U . . .
C18 C -0.0842(6) -0.0111(4) 0.2208(3) 0.0424(12) Uani 1 1 d . U . . .
C19 C -0.0786(5) -0.0718(4) 0.2635(3) 0.0363(11) Uani 1 1 d . U . . .
C20 C -0.1379(5) -0.1489(4) 0.2423(3) 0.0407(12) Uani 1 1 d . U . . .
C21 C -0.1364(6) -0.2061(4) 0.2827(3) 0.0423(14) Uani 1 1 d . U . . .
C22 C -0.2096(6) -0.1818(4) 0.1746(4) 0.0491(16) Uani 1 1 d . U . . .
C23 C 0.0420(6) -0.1706(4) 0.4867(3) 0.0434(13) Uani 1 1 d . U . . .
H23A H 0.0163 -0.1782 0.5303 0.052 Uiso 1 1 calc R U . . .
H23B H -0.0294 -0.1792 0.4504 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1115(7) -0.2322(4) 0.4639(4) 0.0632(19) Uani 1 1 d . U . . .
H24A H 0.1859 -0.2217 0.4982 0.076 Uiso 1 1 calc R U . . .
H24B H 0.1313 -0.2284 0.418 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0434(9) -0.3180(5) 0.4573(5) 0.078(2) Uani 1 1 d . U . . .
H25A H 0.0256 -0.3225 0.5035 0.094 Uiso 1 1 calc R U . . .
H25B H -0.032 -0.3282 0.4239 0.094 Uiso 1 1 calc R U . . .
C26 C 0.1156(10) -0.3808(6) 0.4317(6) 0.099(3) Uani 1 1 d . U . . .
H26A H 0.1389 -0.3731 0.3875 0.119 Uiso 1 1 calc R U . . .
H26B H 0.1881 -0.3729 0.467 0.119 Uiso 1 1 calc R U . . .
C27 C 0.0475(12) -0.4653(6) 0.4193(7) 0.124(3) Uani 1 1 d . U . . .
H27A H -0.0217 -0.4746 0.3814 0.149 Uiso 1 1 calc R U . . .
H27B H 0.0188 -0.4717 0.4624 0.149 Uiso 1 1 calc R U . . .
C28 C 0.1221(16) -0.5277(8) 0.3994(9) 0.188(7) Uani 1 1 d . U . . .
H28A H 0.075 -0.5817 0.3918 0.282 Uiso 1 1 calc R U . . .
H28B H 0.1494 -0.5222 0.3562 0.282 Uiso 1 1 calc R U . . .
H28C H 0.1899 -0.5194 0.4372 0.282 Uiso 1 1 calc R U . . .
C29 C 0.4424(12) 0.1884(9) 0.6321(9) 0.0362(11) Uani 0.418(5) 1 d D U P A 1
H29A H 0.4496 0.2455 0.6566 0.043 Uiso 0.418(5) 1 calc R U P A 1
H29B H 0.3905 0.179 0.5859 0.043 Uiso 0.418(5) 1 calc R U P A 1
C30 C 0.5692(13) 0.1743(8) 0.6194(9) 0.0567(15) Uani 0.418(5) 1 d D U P A 1
H30 H 0.6189 0.187 0.6673 0.068 Uiso 0.418(5) 1 calc R U P A 1
C31 C 0.5832(17) 0.0909(8) 0.5839(9) 0.0602(14) Uani 0.418(5) 1 d D U P A 1
H31A H 0.6588 0.0971 0.5675 0.072 Uiso 0.418(5) 1 calc R U P A 1
H31B H 0.5206 0.0712 0.5414 0.072 Uiso 0.418(5) 1 calc R U P A 1
C32 C 0.5810(16) 0.0237(10) 0.6222(9) 0.0697(19) Uani 0.418(5) 1 d D U P A 1
H32A H 0.5051 0.0177 0.6384 0.084 Uiso 0.418(5) 1 calc R U P A 1
H32B H 0.5781 -0.0264 0.5865 0.084 Uiso 0.418(5) 1 calc R U P A 1
C33 C 0.674(2) 0.0258(15) 0.6838(11) 0.090(3) Uani 0.418(5) 1 d D U P A 1
H33A H 0.7444 0.0255 0.6617 0.107 Uiso 0.418(5) 1 calc R U P A 1
H33B H 0.6839 0.0819 0.7114 0.107 Uiso 0.418(5) 1 calc R U P A 1
C34 C 0.705(2) -0.0152(16) 0.7403(12) 0.087(4) Uani 0.418(5) 1 d D U P A 1
H34A H 0.7825 0.0124 0.7687 0.131 Uiso 0.418(5) 1 calc R U P A 1
H34B H 0.6462 -0.0136 0.7701 0.131 Uiso 0.418(5) 1 calc R U P A 1
H34C H 0.708 -0.0712 0.7193 0.131 Uiso 0.418(5) 1 calc R U P A 1
C35 C 0.6143(16) 0.2428(10) 0.5874(9) 0.0628(14) Uani 0.418(5) 1 d D U P A 1
H35A H 0.6203 0.2949 0.6212 0.075 Uiso 0.418(5) 1 calc R U P A 1
H35B H 0.6938 0.2386 0.578 0.075 Uiso 0.418(5) 1 calc R U P A 1
C36 C 0.533(2) 0.2400(15) 0.5196(11) 0.100(4) Uani 0.418(5) 1 d D U P A 1
H36A H 0.5642 0.2844 0.5003 0.15 Uiso 0.418(5) 1 calc R U P A 1
H36B H 0.5283 0.1887 0.4858 0.15 Uiso 0.418(5) 1 calc R U P A 1
H36C H 0.4548 0.245 0.5289 0.15 Uiso 0.418(5) 1 calc R U P A 1
O3 O 0.1351(17) 0.3094(13) 0.3934(11) 0.149(6) Uani 0.418(5) 1 d D . P A 1
C81 C 0.347(2) 0.350(2) 0.4290(16) 0.149(6) Uani 0.418(5) 1 d D U P A 1
H81A H 0.4055 0.3493 0.4693 0.224 Uiso 0.418(5) 1 calc R U P A 1
H81B H 0.3641 0.318 0.3861 0.224 Uiso 0.418(5) 1 calc R U P A 1
H81C H 0.3497 0.4056 0.4254 0.224 Uiso 0.418(5) 1 calc R U P A 1
C82 C 0.2263(18) 0.3152(9) 0.4386(10) 0.149(6) Uani 0.418(5) 1 d D U P A 1
C83 C 0.231(3) 0.2898(18) 0.5063(13) 0.149(6) Uani 0.418(5) 1 d D U P A 1
H83A H 0.3128 0.3011 0.5312 0.224 Uiso 0.418(5) 1 calc R U P A 1
H83B H 0.1846 0.3197 0.5356 0.224 Uiso 0.418(5) 1 calc R U P A 1
H83C H 0.1991 0.2321 0.4963 0.224 Uiso 0.418(5) 1 calc R U P A 1
C129 C 0.4036(9) 0.2022(6) 0.6376(6) 0.0362(11) Uani 0.582(5) 1 d D U P A 2
H12A H 0.4099 0.2548 0.6708 0.043 Uiso 0.582(5) 1 calc R U P A 2
H12B H 0.3368 0.1951 0.5985 0.043 Uiso 0.582(5) 1 calc R U P A 2
C130 C 0.5197(8) 0.1990(5) 0.6087(5) 0.0567(15) Uani 0.582(5) 1 d D U P A 2
H130 H 0.584 0.2062 0.6499 0.068 Uiso 0.582(5) 1 calc R U P A 2
C131 C 0.5491(9) 0.2711(6) 0.5759(6) 0.0602(14) Uani 0.582(5) 1 d D U P A 2
H13A H 0.5624 0.3217 0.6129 0.072 Uiso 0.582(5) 1 calc R U P A 2
H13B H 0.623 0.2683 0.5581 0.072 Uiso 0.582(5) 1 calc R U P A 2
C132 C 0.4524(13) 0.2732(10) 0.5158(8) 0.100(4) Uani 0.582(5) 1 d D U P A 2
H13C H 0.3796 0.2784 0.5342 0.12 Uiso 0.582(5) 1 calc R U P A 2
H13D H 0.4366 0.2214 0.48 0.12 Uiso 0.582(5) 1 calc R U P A 2
C133 C 0.4823(13) 0.3424(8) 0.4801(7) 0.090(3) Uani 0.582(5) 1 d D U P A 2
H13E H 0.4792 0.3939 0.5122 0.107 Uiso 0.582(5) 1 calc R U P A 2
H13F H 0.5635 0.3453 0.4714 0.107 Uiso 0.582(5) 1 calc R U P A 2
C134 C 0.3977(14) 0.3311(10) 0.4104(7) 0.087(4) Uani 0.582(5) 1 d D U P A 2
H13G H 0.4199 0.3761 0.3898 0.131 Uiso 0.582(5) 1 calc R U P A 2
H13H H 0.4017 0.2807 0.3781 0.131 Uiso 0.582(5) 1 calc R U P A 2
H13I H 0.3174 0.3293 0.4189 0.131 Uiso 0.582(5) 1 calc R U P A 2
C135 C 0.5153(9) 0.1162(5) 0.5593(7) 0.0628(14) Uani 0.582(5) 1 d D U P A 2
H13J H 0.4891 0.0739 0.5829 0.075 Uiso 0.582(5) 1 calc R U P A 2
H13K H 0.4555 0.1091 0.5166 0.075 Uiso 0.582(5) 1 calc R U P A 2
C136 C 0.6311(10) 0.1034(8) 0.5373(8) 0.0697(19) Uani 0.582(5) 1 d D U P A 2
H13L H 0.6202 0.0496 0.5062 0.105 Uiso 0.582(5) 1 calc R U P A 2
H13M H 0.657 0.1438 0.5125 0.105 Uiso 0.582(5) 1 calc R U P A 2
H13N H 0.6907 0.1085 0.5789 0.105 Uiso 0.582(5) 1 calc R U P A 2
O13 O 0.5184(10) -0.1012(8) 0.6370(6) 0.109(3) Uani 0.582(5) 1 d D . P A 2
C181 C 0.6756(15) -0.1565(11) 0.7070(9) 0.109(3) Uani 0.582(5) 1 d D U P A 2
H18A H 0.7499 -0.1326 0.7399 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18B H 0.6212 -0.1851 0.7302 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18C H 0.6899 -0.1942 0.6663 0.164 Uiso 0.582(5) 1 calc R U P A 2
C182 C 0.6213(12) -0.0893(11) 0.6827(6) 0.109(3) Uani 0.582(5) 1 d D U P A 2
C183 C 0.6899(18) -0.0056(11) 0.7129(11) 0.109(3) Uani 0.582(5) 1 d D U P A 2
H18D H 0.7615 -0.0068 0.7447 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18E H 0.7109 0.0179 0.6749 0.164 Uiso 0.582(5) 1 calc R U P A 2
H18F H 0.6422 0.0269 0.7388 0.164 Uiso 0.582(5) 1 calc R U P A 2
C37 C 0.5090(5) 0.0698(3) 0.8568(3) 0.0245(9) Uani 1 1 d . U . . .
C38 C 0.5558(5) 0.1492(3) 0.8551(3) 0.0244(9) Uani 1 1 d . U . . .
C39 C 0.5193(5) 0.1807(3) 0.7981(3) 0.0270(10) Uani 1 1 d . U . . .
C40 C 0.6384(5) 0.2105(3) 0.9050(3) 0.0245(10) Uani 1 1 d . U . . .
C41 C 0.6477(5) 0.2787(3) 0.8785(3) 0.0244(9) Uani 1 1 d . U . . .
C42 C 0.7232(5) 0.3457(3) 0.9258(3) 0.0244(10) Uani 1 1 d . U . . .
C43 C 0.7701(5) 0.3265(3) 0.9869(3) 0.0264(10) Uani 1 1 d . U . . .
C44 C 0.8439(5) 0.3877(3) 1.0402(3) 0.0283(10) Uani 1 1 d . U . . .
C45 C 0.8564(5) 0.4625(3) 1.0235(3) 0.0277(11) Uani 1 1 d . U . . .
C46 C 0.9224(5) 0.5325(3) 1.0723(3) 0.0275(11) Uani 1 1 d . U . . .
H46 H 0.9589 0.5225 1.1146 0.033 Uiso 1 1 calc R U . . .
C47 C 0.9449(5) 0.6123(3) 1.0713(3) 0.0277(10) Uani 1 1 d . U . . .
C48 C 0.9101(5) 0.6454(3) 1.0111(3) 0.0303(11) Uani 1 1 d . U . . .
C49 C 0.9586(5) 0.7328(3) 1.0335(3) 0.0328(11) Uani 1 1 d . U . . .
C50 C 0.9476(5) 0.7876(3) 0.9950(4) 0.0379(12) Uani 1 1 d . U . . .
H50 H 0.9026 0.7728 0.9487 0.046 Uiso 1 1 calc R U . . .
C51 C 1.0048(6) 0.8657(4) 1.0263(4) 0.0433(13) Uani 1 1 d . U . . .
C52 C 1.0685(6) 0.8867(4) 1.0937(4) 0.0462(13) Uani 1 1 d . U . . .
C53 C 1.0783(5) 0.8321(4) 1.1332(4) 0.0414(12) Uani 1 1 d . U . . .
H53 H 1.1218 0.8475 1.1799 0.05 Uiso 1 1 calc R U . . .
C54 C 1.0211(5) 0.7519(3) 1.1016(3) 0.0337(10) Uani 1 1 d . U . . .
C55 C 1.0134(5) 0.6779(3) 1.1281(3) 0.0315(10) Uani 1 1 d . U . . .
C56 C 1.0606(6) 0.6762(4) 1.1937(3) 0.0439(13) Uani 1 1 d . U . . .
C57 C 1.0548(7) 0.6066(4) 1.2198(3) 0.0521(17) Uani 1 1 d . U . . .
C58 C 1.1254(7) 0.7464(4) 1.2466(4) 0.0548(17) Uani 1 1 d . U . . .
C59 C 0.8959(5) 0.3727(3) 1.1088(3) 0.0336(11) Uani 1 1 d . U . . .
H59A H 0.9722 0.4102 1.1285 0.04 Uiso 1 1 calc R U . . .
H59B H 0.9106 0.3172 1.1006 0.04 Uiso 1 1 calc R U . . .
C60 C 0.8145(6) 0.3841(4) 1.1614(3) 0.0487(15) Uani 1 1 d . U . . .
H60A H 0.8135 0.442 1.177 0.058 Uiso 1 1 calc R U . . .
H60B H 0.7337 0.356 1.1377 0.058 Uiso 1 1 calc R U . . .
C61 C 0.8496(9) 0.3531(6) 1.2245(5) 0.080(2) Uani 1 1 d . U . . .
H61A H 0.9238 0.388 1.2526 0.096 Uiso 1 1 calc R U . . .
H61B H 0.8656 0.2985 1.2084 0.096 Uiso 1 1 calc R U . . .
C62 C 0.7604(12) 0.3492(9) 1.2714(6) 0.123(4) Uani 1 1 d . U . . .
H62A H 0.6816 0.3325 1.2409 0.147 Uiso 1 1 calc R U . . .
H62B H 0.7654 0.4045 1.2997 0.147 Uiso 1 1 calc R U . . .
C63 C 0.7671(13) 0.2942(9) 1.3222(8) 0.145(4) Uani 1 1 d . U . . .
H63A H 0.7606 0.2381 1.2954 0.174 Uiso 1 1 calc R U . . .
H63B H 0.8439 0.3109 1.3548 0.174 Uiso 1 1 calc R U . . .
C64 C 0.6778(16) 0.2984(11) 1.3598(9) 0.204(7) Uani 1 1 d . U . . .
H64A H 0.6831 0.2632 1.3919 0.306 Uiso 1 1 calc R U . . .
H64B H 0.6851 0.3539 1.3868 0.306 Uiso 1 1 calc R U . . .
H64C H 0.6019 0.2812 1.3274 0.306 Uiso 1 1 calc R U . . .
C65 C 0.5604(15) 0.3223(12) 0.7769(13) 0.0304(12) Uani 0.473(6) 1 d D U P B 1
H65A H 0.5655 0.3015 0.7273 0.036 Uiso 0.473(6) 1 calc R U P B 1
H65B H 0.6261 0.3688 0.7972 0.036 Uiso 0.473(6) 1 calc R U P B 1
C66 C 0.4444(13) 0.3529(8) 0.7786(6) 0.0442(14) Uani 0.473(6) 1 d D U P B 1
H66 H 0.3777 0.3065 0.7568 0.053 Uiso 0.473(6) 1 calc R U P B 1
C67 C 0.4381(13) 0.4162(8) 0.7357(8) 0.0555(18) Uani 0.473(6) 1 d D U P B 1
H67A H 0.3688 0.4405 0.7429 0.067 Uiso 0.473(6) 1 calc R U P B 1
H67B H 0.4267 0.3891 0.6853 0.067 Uiso 0.473(6) 1 calc R U P B 1
C68 C 0.5488(16) 0.4841(10) 0.7551(11) 0.072(3) Uani 0.473(6) 1 d D U P B 1
H68A H 0.561 0.5089 0.806 0.086 Uiso 0.473(6) 1 calc R U P B 1
H68B H 0.617 0.4588 0.747 0.086 Uiso 0.473(6) 1 calc R U P B 1
C69 C 0.5511(18) 0.5508(10) 0.7178(12) 0.093(3) Uani 0.473(6) 1 d D U P B 1
H69A H 0.5412 0.5264 0.6669 0.111 Uiso 0.473(6) 1 calc R U P B 1
H69B H 0.4821 0.5755 0.7249 0.111 Uiso 0.473(6) 1 calc R U P B 1
C70 C 0.6587(19) 0.6168(12) 0.7389(13) 0.101(4) Uani 0.473(6) 1 d D U P B 1
H70A H 0.6497 0.6563 0.7111 0.151 Uiso 0.473(6) 1 calc R U P B 1
H70B H 0.6686 0.6432 0.7888 0.151 Uiso 0.473(6) 1 calc R U P B 1
H70C H 0.7279 0.5939 0.7306 0.151 Uiso 0.473(6) 1 calc R U P B 1
C71 C 0.4364(12) 0.3849(9) 0.8559(6) 0.0494(16) Uani 0.473(6) 1 d D U P B 1
H71A H 0.4465 0.3422 0.8806 0.059 Uiso 0.473(6) 1 calc R U P B 1
H71B H 0.5026 0.4308 0.8775 0.059 Uiso 0.473(6) 1 calc R U P B 1
C72 C 0.3223(14) 0.4124(13) 0.8681(9) 0.056(3) Uani 0.473(6) 1 d D U P B 1
H72A H 0.3255 0.4317 0.9185 0.084 Uiso 0.473(6) 1 calc R U P B 1
H72B H 0.3123 0.456 0.8452 0.084 Uiso 0.473(6) 1 calc R U P B 1
H72C H 0.256 0.3672 0.8483 0.084 Uiso 0.473(6) 1 calc R U P B 1
C73 C 0.4532(12) -0.1068(8) 0.9060(10) 0.0320(11) Uani 0.434(4) 1 d D U P C 1
H73A H 0.3716 -0.1378 0.892 0.038 Uiso 0.434(4) 1 calc R U P C 1
H73B H 0.47 -0.0871 0.9577 0.038 Uiso 0.434(4) 1 calc R U P C 1
C74 C 0.5376(8) -0.1645(5) 0.8847(6) 0.0456(12) Uani 0.434(4) 1 d D U P C 1
H74 H 0.5141 -0.1861 0.8327 0.055 Uiso 0.434(4) 1 calc R U P C 1
C75 C 0.5204(11) -0.2384(5) 0.9164(7) 0.0484(16) Uani 0.434(4) 1 d D U P C 1
H75A H 0.5391 -0.2193 0.9682 0.058 Uiso 0.434(4) 1 calc R U P C 1
H75B H 0.4367 -0.2654 0.9029 0.058 Uiso 0.434(4) 1 calc R U P C 1
C76 C 0.5958(11) -0.3004(6) 0.8936(8) 0.0547(18) Uani 0.434(4) 1 d D U P C 1
H76A H 0.6782 -0.2779 0.9176 0.066 Uiso 0.434(4) 1 calc R U P C 1
H76B H 0.5931 -0.3087 0.8426 0.066 Uiso 0.434(4) 1 calc R U P C 1
C77 C 0.5580(15) -0.3827(5) 0.9091(7) 0.067(2) Uani 0.434(4) 1 d D U P C 1
H77A H 0.4845 -0.4114 0.8759 0.081 Uiso 0.434(4) 1 calc R U P C 1
H77B H 0.6191 -0.4148 0.9003 0.081 Uiso 0.434(4) 1 calc R U P C 1
C78 C 0.5379(19) -0.3784(10) 0.9841(8) 0.069(3) Uani 0.434(4) 1 d D U P C 1
H78A H 0.5142 -0.4329 0.9896 0.103 Uiso 0.434(4) 1 calc R U P C 1
H78B H 0.6107 -0.3515 1.0175 0.103 Uiso 0.434(4) 1 calc R U P C 1
H78C H 0.4759 -0.3481 0.9931 0.103 Uiso 0.434(4) 1 calc R U P C 1
C79 C 0.6671(9) -0.1201(7) 0.8987(6) 0.0503(15) Uani 0.434(4) 1 d D U P C 1
H79A H 0.7141 -0.1577 0.877 0.06 Uiso 0.434(4) 1 calc R U P C 1
H79B H 0.6714 -0.0752 0.8755 0.06 Uiso 0.434(4) 1 calc R U P C 1
C80 C 0.7225(11) -0.0865(10) 0.9767(7) 0.059(2) Uani 0.434(4) 1 d D U P C 1
H80A H 0.804 -0.0594 0.9814 0.088 Uiso 0.434(4) 1 calc R U P C 1
H80B H 0.6781 -0.0481 0.9985 0.088 Uiso 0.434(4) 1 calc R U P C 1
H80C H 0.7208 -0.1307 1 0.088 Uiso 0.434(4) 1 calc R U P C 1
C165 C 0.5809(14) 0.3268(10) 0.7763(12) 0.0304(12) Uani 0.527(6) 1 d D U P B 2
H16A H 0.5549 0.3027 0.7254 0.036 Uiso 0.527(6) 1 calc R U P B 2
H16B H 0.6634 0.3555 0.7842 0.036 Uiso 0.527(6) 1 calc R U P B 2
C166 C 0.5052(10) 0.3886(7) 0.7992(7) 0.0442(14) Uani 0.527(6) 1 d D U P B 2
H166 H 0.5358 0.4162 0.8498 0.053 Uiso 0.527(6) 1 calc R U P B 2
C167 C 0.5141(12) 0.4518(8) 0.7564(8) 0.0555(18) Uani 0.527(6) 1 d D U P B 2
H16C H 0.4548 0.4855 0.7652 0.067 Uiso 0.527(6) 1 calc R U P B 2
H16D H 0.4974 0.4246 0.7058 0.067 Uiso 0.527(6) 1 calc R U P B 2
C168 C 0.6402(13) 0.5067(9) 0.7766(9) 0.072(3) Uani 0.527(6) 1 d D U P B 2
H16E H 0.6581 0.5298 0.8279 0.086 Uiso 0.527(6) 1 calc R U P B 2
H16F H 0.698 0.4725 0.7653 0.086 Uiso 0.527(6) 1 calc R U P B 2
C169 C 0.6565(16) 0.5737(11) 0.7414(12) 0.093(3) Uani 0.527(6) 1 d D U P B 2
H16G H 0.5998 0.6088 0.7528 0.111 Uiso 0.527(6) 1 calc R U P B 2
H16H H 0.6402 0.5514 0.69 0.111 Uiso 0.527(6) 1 calc R U P B 2
C170 C 0.7808(16) 0.6233(11) 0.7645(11) 0.101(4) Uani 0.527(6) 1 d D U P B 2
H17A H 0.7889 0.6668 0.7405 0.151 Uiso 0.527(6) 1 calc R U P B 2
H17B H 0.7967 0.6462 0.8153 0.151 Uiso 0.527(6) 1 calc R U P B 2
H17C H 0.837 0.5888 0.7526 0.151 Uiso 0.527(6) 1 calc R U P B 2
C171 C 0.3805(10) 0.3495(7) 0.7911(7) 0.0494(16) Uani 0.527(6) 1 d D U P B 2
H17D H 0.3776 0.2981 0.805 0.059 Uiso 0.527(6) 1 calc R U P B 2
H17E H 0.3429 0.3368 0.741 0.059 Uiso 0.527(6) 1 calc R U P B 2
C172 C 0.3091(13) 0.4016(11) 0.8350(8) 0.056(3) Uani 0.527(6) 1 d D U P B 2
H17F H 0.2279 0.3723 0.8273 0.084 Uiso 0.527(6) 1 calc R U P B 2
H17G H 0.3445 0.4133 0.8849 0.084 Uiso 0.527(6) 1 calc R U P B 2
H17H H 0.3097 0.4521 0.8208 0.084 Uiso 0.527(6) 1 calc R U P B 2
C173 C 0.4673(10) -0.1083(8) 0.9154(8) 0.0320(11) Uani 0.566(4) 1 d D U P C 2
H17I H 0.4084 -0.1571 0.8897 0.038 Uiso 0.566(4) 1 calc R U P C 2
H17J H 0.4514 -0.091 0.9633 0.038 Uiso 0.566(4) 1 calc R U P C 2
C174 C 0.5926(10) -0.1263(7) 0.9190(6) 0.0456(12) Uani 0.566(4) 1 d D U P C 2
H174 H 0.6491 -0.0757 0.9454 0.055 Uiso 0.566(4) 1 calc R U P C 2
C175 C 0.6046(11) -0.1886(6) 0.9607(6) 0.0484(16) Uani 0.566(4) 1 d D U P C 2
H17K H 0.5775 -0.1707 1.0052 0.058 Uiso 0.566(4) 1 calc R U P C 2
H17L H 0.689 -0.1899 0.9728 0.058 Uiso 0.566(4) 1 calc R U P C 2
C176 C 0.5383(12) -0.2743(6) 0.9252(7) 0.0547(18) Uani 0.566(4) 1 d D U P C 2
H17M H 0.4538 -0.2738 0.912 0.066 Uiso 0.566(4) 1 calc R U P C 2
H17N H 0.5672 -0.294 0.8817 0.066 Uiso 0.566(4) 1 calc R U P C 2
C177 C 0.5528(14) -0.3309(7) 0.9718(8) 0.067(2) Uani 0.566(4) 1 d D U P C 2
H17O H 0.6364 -0.3354 0.9806 0.081 Uiso 0.566(4) 1 calc R U P C 2
H17P H 0.5331 -0.3072 1.0175 0.081 Uiso 0.566(4) 1 calc R U P C 2
C178 C 0.4799(13) -0.4130(7) 0.9434(9) 0.069(3) Uani 0.566(4) 1 d D U P C 2
H17Q H 0.4947 -0.4456 0.9768 0.103 Uiso 0.566(4) 1 calc R U P C 2
H17R H 0.3967 -0.4096 0.9357 0.103 Uiso 0.566(4) 1 calc R U P C 2
H17S H 0.5002 -0.4378 0.8988 0.103 Uiso 0.566(4) 1 calc R U P C 2
C179 C 0.6185(10) -0.1487(8) 0.8452(6) 0.0503(15) Uani 0.566(4) 1 d D U P C 2
H17T H 0.6106 -0.1036 0.823 0.06 Uiso 0.566(4) 1 calc R U P C 2
H17U H 0.5591 -0.1961 0.817 0.06 Uiso 0.566(4) 1 calc R U P C 2
C180 C 0.7409(10) -0.1677(8) 0.8434(7) 0.059(2) Uani 0.566(4) 1 d D U P C 2
H18G H 0.752 -0.1816 0.7947 0.088 Uiso 0.566(4) 1 calc R U P C 2
H18H H 0.8004 -0.1206 0.8702 0.088 Uiso 0.566(4) 1 calc R U P C 2
H18I H 0.7488 -0.2132 0.8642 0.088 Uiso 0.566(4) 1 calc R U P C 2
N1 N 0.4601(4) -0.0422(3) 0.8778(2) 0.0291(9) Uani 1 1 d . U . . .
N2 N 0.3932(4) -0.0513(3) 0.8147(2) 0.0274(9) Uani 1 1 d . U . . .
N3 N 0.3845(4) 0.1374(3) 0.6732(2) 0.0304(8) Uani 1 1 d . U . . .
N4 N -0.1381(6) -0.2538(4) 0.3149(3) 0.0636(18) Uani 1 1 d . U . . .
N5 N -0.2677(6) -0.2094(5) 0.1201(3) 0.070(2) Uani 1 1 d . U . . .
N6 N 0.5316(4) 0.0297(3) 0.9062(2) 0.0286(9) Uani 1 1 d . U . . .
N7 N 0.5772(4) 0.2610(3) 0.8130(2) 0.0262(8) Uani 1 1 d . U . . .
N8 N 1.0512(8) 0.5505(4) 1.2425(3) 0.081(2) Uani 1 1 d . U . . .
N9 N 1.1740(7) 0.8009(4) 1.2899(4) 0.082(2) Uani 1 1 d . U . . .
O1 O 0.1163(5) 0.1036(3) 0.3719(2) 0.0528(13) Uani 1 1 d . . . . .
O2 O 0.8511(4) 0.6102(2) 0.9540(2) 0.0373(10) Uani 1 1 d . . . . .
F1 F -0.0536(5) 0.1854(3) 0.1404(3) 0.0937(18) Uani 1 1 d . U . . .
F2 F -0.2045(4) 0.0510(4) 0.0699(3) 0.100(2) Uani 1 1 d . U . . .
F3 F 0.9981(4) 0.9232(2) 0.9917(3) 0.0668(13) Uani 1 1 d . U . . .
F4 F 1.1220(4) 0.9634(2) 1.1218(3) 0.0688(14) Uani 1 1 d . U . . .
S1 S 0.22040(14) -0.08103(9) 0.63823(8) 0.0330(4) Uani 1 1 d . . . . .
S2 S 0.72346(12) 0.22538(8) 0.98657(7) 0.0265(3) Uani 1 1 d . . . . .
Se1 Se 0.19523(5) 0.06789(3) 0.49022(3) 0.03330(19) Uani 1 1 d . . . . .
Se2 Se 0.77042(5) 0.45521(3) 0.93222(3) 0.02573(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2 1.347(7) . ?
C1 C37 1.391(7) . ?
C1 C2 1.406(8) . ?
C2 C4 1.404(7) . ?
C2 C3 1.423(8) . ?
C3 N3 1.395(7) . ?
C3 C39 1.454(7) . ?
C4 C5 1.382(8) . ?
C4 S1 1.729(5) . ?
C5 N3 1.378(7) . ?
C5 C6 1.418(7) . ?
C6 C7 1.412(8) . ?
C6 Se1 1.851(6) . ?
C7 C8 1.383(8) . ?
C7 S1 1.755(6) . ?
C8 C9 1.399(9) . ?
C8 C23 1.521(9) . ?
C9 C10 1.407(8) . ?
C9 Se1 1.911(6) . ?
C10 C11 1.379(8) . ?
C10 H10 0.95 . ?
C11 C12 1.467(9) . ?
C11 C19 1.467(8) . ?
C12 O1 1.231(7) . ?
C12 C13 1.464(9) . ?
C13 C14 1.373(10) . ?
C13 C18 1.404(9) . ?
C14 C15 1.414(11) . ?
C14 H14 0.95 . ?
C15 C16 1.332(12) . ?
C15 F1 1.355(9) . ?
C16 C17 1.335(11) . ?
C16 F2 1.352(9) . ?
C17 C18 1.382(9) . ?
C17 H17 0.95 . ?
C18 C19 1.498(9) . ?
C19 C20 1.354(9) . ?
C20 C21 1.411(10) . ?
C20 C22 1.422(9) . ?
C21 N4 1.155(9) . ?
C22 N5 1.150(8) . ?
C23 C24 1.484(10) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.547(11) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.534(13) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.508(14) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.523(17) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N3 1.490(16) . ?
C29 C30 1.595(14) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.514(14) . ?
C30 C35 1.532(14) . ?
C30 H30 1 . ?
C31 C32 1.529(14) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.508(15) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.490(15) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.518(15) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
O3 C82 1.267(5) . ?
C81 C82 1.510(5) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C83 1.506(5) . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C129 N3 1.464(11) . ?
C129 C130 1.562(6) . ?
C129 H12A 0.99 . ?
C129 H12B 0.99 . ?
C130 C135 1.545(6) . ?
C130 C131 1.553(6) . ?
C130 H130 1 . ?
C131 C132 1.533(7) . ?
C131 H13A 0.99 . ?
C131 H13B 0.99 . ?
C132 C133 1.547(7) . ?
C132 H13C 0.99 . ?
C132 H13D 0.99 . ?
C133 C134 1.537(7) . ?
C133 H13E 0.99 . ?
C133 H13F 0.99 . ?
C134 H13G 0.98 . ?
C134 H13H 0.98 . ?
C134 H13I 0.98 . ?
C135 C136 1.526(6) . ?
C135 H13J 0.99 . ?
C135 H13K 0.99 . ?
C136 H13L 0.98 . ?
C136 H13M 0.98 . ?
C136 H13N 0.98 . ?
O13 C182 1.357(14) . ?
C181 C182 1.548(16) . ?
C181 H18A 0.98 . ?
C181 H18B 0.98 . ?
C181 H18C 0.98 . ?
C182 C183 1.494(17) . ?
C183 H18D 0.98 . ?
C183 H18E 0.98 . ?
C183 H18F 0.98 . ?
C37 N6 1.344(7) . ?
C37 C38 1.415(7) . ?
C38 C39 1.406(8) . ?
C38 C40 1.409(7) . ?
C39 N7 1.399(7) . ?
C40 C41 1.397(8) . ?
C40 S2 1.718(5) . ?
C41 N7 1.379(7) . ?
C41 C42 1.406(7) . ?
C42 C43 1.390(8) . ?
C42 Se2 1.869(5) . ?
C43 C44 1.397(7) . ?
C43 S2 1.756(5) . ?
C44 C45 1.404(8) . ?
C44 C59 1.505(8) . ?
C45 C46 1.409(7) . ?
C45 Se2 1.910(6) . ?
C46 C47 1.378(8) . ?
C46 H46 0.95 . ?
C47 C55 1.450(7) . ?
C47 C48 1.471(8) . ?
C48 O2 1.214(7) . ?
C48 C49 1.479(8) . ?
C49 C50 1.358(8) . ?
C49 C54 1.385(9) . ?
C50 C51 1.380(8) . ?
C50 H50 0.95 . ?
C51 F3 1.339(8) . ?
C51 C52 1.377(10) . ?
C52 F4 1.338(7) . ?
C52 C53 1.369(10) . ?
C53 C54 1.410(8) . ?
C53 H53 0.95 . ?
C54 C55 1.489(9) . ?
C55 C56 1.350(9) . ?
C56 C57 1.415(10) . ?
C56 C58 1.443(9) . ?
C57 N8 1.161(9) . ?
C58 N9 1.137(8) . ?
C59 C60 1.524(9) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.501(10) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.509(14) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.540(16) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.380(18) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 N7 1.43(2) . ?
C65 C66 1.541(13) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.539(13) . ?
C66 C71 1.542(13) . ?
C66 H66 1 . ?
C67 C68 1.550(15) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 C69 1.508(14) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.506(16) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 C72 1.528(13) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 N1 1.359(13) . ?
C73 C74 1.558(4) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C79 1.550(4) . ?
C74 C75 1.551(4) . ?
C74 H74 1 . ?
C75 C76 1.536(5) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C77 1.543(5) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.535(5) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.536(5) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C165 N7 1.487(19) . ?
C165 C166 1.536(12) . ?
C165 H16A 0.99 . ?
C165 H16B 0.99 . ?
C166 C171 1.484(12) . ?
C166 C167 1.534(12) . ?
C166 H166 1 . ?
C167 C168 1.574(14) . ?
C167 H16C 0.99 . ?
C167 H16D 0.99 . ?
C168 C169 1.488(14) . ?
C168 H16E 0.99 . ?
C168 H16F 0.99 . ?
C169 C170 1.523(16) . ?
C169 H16G 0.99 . ?
C169 H16H 0.99 . ?
C170 H17A 0.98 . ?
C170 H17B 0.98 . ?
C170 H17C 0.98 . ?
C171 C172 1.551(12) . ?
C171 H17D 0.99 . ?
C171 H17E 0.99 . ?
C172 H17F 0.98 . ?
C172 H17G 0.98 . ?
C172 H17H 0.98 . ?
C173 N1 1.511(13) . ?
C173 C174 1.548(12) . ?
C173 H17I 0.99 . ?
C173 H17J 0.99 . ?
C174 C175 1.514(12) . ?
C174 C179 1.527(12) . ?
C174 H174 1 . ?
C175 C176 1.528(12) . ?
C175 H17K 0.99 . ?
C175 H17L 0.99 . ?
C176 C177 1.506(13) . ?
C176 H17M 0.99 . ?
C176 H17N 0.99 . ?
C177 C178 1.486(14) . ?
C177 H17O 0.99 . ?
C177 H17P 0.99 . ?
C178 H17Q 0.98 . ?
C178 H17R 0.98 . ?
C178 H17S 0.98 . ?
C179 C180 1.531(12) . ?
C179 H17T 0.99 . ?
C179 H17U 0.99 . ?
C180 H18G 0.98 . ?
C180 H18H 0.98 . ?
C180 H18I 0.98 . ?
N1 N2 1.341(6) . ?
N1 N6 1.345(6) . ?

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 C1 C37 109.1(5) . . ?
N2 C1 C2 130.9(5) . . ?
C37 C1 C2 120.0(5) . . ?
C4 C2 C1 131.1(5) . . ?
C4 C2 C3 107.4(5) . . ?
C1 C2 C3 121.5(5) . . ?
N3 C3 C2 107.6(4) . . ?
N3 C3 C39 134.1(5) . . ?
C2 C3 C39 118.4(5) . . ?
C5 C4 C2 107.3(5) . . ?
C5 C4 S1 113.6(4) . . ?
C2 C4 S1 139.1(5) . . ?
N3 C5 C4 110.1(5) . . ?
N3 C5 C6 136.7(5) . . ?
C4 C5 C6 113.1(5) . . ?
C7 C6 C5 110.7(5) . . ?
C7 C6 Se1 111.5(4) . . ?
C5 C6 Se1 137.8(5) . . ?
C8 C7 C6 116.4(6) . . ?
C8 C7 S1 130.7(5) . . ?
C6 C7 S1 112.8(4) . . ?
C7 C8 C9 114.1(6) . . ?
C7 C8 C23 120.8(6) . . ?
C9 C8 C23 125.1(5) . . ?
C8 C9 C10 121.6(6) . . ?
C8 C9 Se1 111.3(4) . . ?
C10 C9 Se1 127.0(5) . . ?
C11 C10 C9 133.0(6) . . ?
C11 C10 H10 113.5 . . ?
C9 C10 H10 113.5 . . ?
C10 C11 C12 127.8(6) . . ?
C10 C11 C19 125.0(6) . . ?
C12 C11 C19 107.1(5) . . ?
O1 C12 C13 125.0(6) . . ?
O1 C12 C11 126.7(6) . . ?
C13 C12 C11 108.3(6) . . ?
C14 C13 C18 122.4(7) . . ?
C14 C13 C12 128.5(7) . . ?
C18 C13 C12 109.0(6) . . ?
C13 C14 C15 114.6(8) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C16 C15 F1 121.5(8) . . ?
C16 C15 C14 122.5(8) . . ?
F1 C15 C14 116.0(8) . . ?
C15 C16 C17 122.7(8) . . ?
C15 C16 F2 117.5(8) . . ?
C17 C16 F2 119.8(9) . . ?
C16 C17 C18 118.5(8) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 119.2(7) . . ?
C17 C18 C19 132.2(7) . . ?
C13 C18 C19 108.6(5) . . ?
C20 C19 C11 128.4(6) . . ?
C20 C19 C18 124.7(6) . . ?
C11 C19 C18 106.9(5) . . ?
C19 C20 C21 125.4(6) . . ?
C19 C20 C22 122.7(7) . . ?
C21 C20 C22 111.9(6) . . ?
N4 C21 C20 178.3(7) . . ?
N5 C22 C20 179.1(9) . . ?
C24 C23 C8 114.5(6) . . ?
C24 C23 H23A 108.6 . . ?
C8 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C8 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 111.6(7) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108 . . ?
C26 C25 C24 110.6(8) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 111.8(10) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 111.8(12) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 115.8(11) . . ?
N3 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N3 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C35 116.8(12) . . ?
C31 C30 C29 119.1(12) . . ?
C35 C30 C29 104.1(11) . . ?
C31 C30 H30 105.2 . . ?
C35 C30 H30 105.2 . . ?
C29 C30 H30 105.2 . . ?
C30 C31 C32 121.7(13) . . ?
C30 C31 H31A 106.9 . . ?
C32 C31 H31A 106.9 . . ?
C30 C31 H31B 106.9 . . ?
C32 C31 H31B 106.9 . . ?
H31A C31 H31B 106.7 . . ?
C33 C32 C31 123.0(16) . . ?
C33 C32 H32A 106.6 . . ?
C31 C32 H32A 106.6 . . ?
C33 C32 H32B 106.6 . . ?
C31 C32 H32B 106.6 . . ?
H32A C32 H32B 106.5 . . ?
C34 C33 C32 144(2) . . ?
C34 C33 H33A 101 . . ?
C32 C33 H33A 101 . . ?
C34 C33 H33B 101 . . ?
C32 C33 H33B 101 . . ?
H33A C33 H33B 104.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C30 111.2(14) . . ?
C36 C35 H35A 109.4 . . ?
C30 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C30 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O3 C82 C83 126.6(19) . . ?
O3 C82 C81 121.8(19) . . ?
C83 C82 C81 111.6(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N3 C129 C130 108.2(7) . . ?
N3 C129 H12A 110.1 . . ?
C130 C129 H12A 110.1 . . ?
N3 C129 H12B 110.1 . . ?
C130 C129 H12B 110.1 . . ?
H12A C129 H12B 108.4 . . ?
C135 C130 C131 114.2(7) . . ?
C135 C130 C129 111.5(6) . . ?
C131 C130 C129 110.0(6) . . ?
C135 C130 H130 106.9 . . ?
C131 C130 H130 106.9 . . ?
C129 C130 H130 106.9 . . ?
C132 C131 C130 113.3(6) . . ?
C132 C131 H13A 108.9 . . ?
C130 C131 H13A 108.9 . . ?
C132 C131 H13B 108.9 . . ?
C130 C131 H13B 108.9 . . ?
H13A C131 H13B 107.7 . . ?
C131 C132 C133 114.2(7) . . ?
C131 C132 H13C 108.7 . . ?
C133 C132 H13C 108.7 . . ?
C131 C132 H13D 108.7 . . ?
C133 C132 H13D 108.7 . . ?
H13C C132 H13D 107.6 . . ?
C134 C133 C132 112.3(8) . . ?
C134 C133 H13E 109.1 . . ?
C132 C133 H13E 109.1 . . ?
C134 C133 H13F 109.1 . . ?
C132 C133 H13F 109.1 . . ?
H13E C133 H13F 107.9 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C136 C135 C130 115.1(7) . . ?
C136 C135 H13J 108.5 . . ?
C130 C135 H13J 108.5 . . ?
C136 C135 H13K 108.5 . . ?
C130 C135 H13K 108.5 . . ?
H13J C135 H13K 107.5 . . ?
C135 C136 H13L 109.5 . . ?
C135 C136 H13M 109.5 . . ?
H13L C136 H13M 109.5 . . ?
C135 C136 H13N 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C182 C181 H18A 109.5 . . ?
C182 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C182 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
O13 C182 C183 119.0(15) . . ?
O13 C182 C181 125.1(15) . . ?
C183 C182 C181 115.9(14) . . ?
C182 C183 H18D 109.5 . . ?
C182 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
N6 C37 C1 109.7(5) . . ?
N6 C37 C38 130.4(5) . . ?
C1 C37 C38 119.9(5) . . ?
C39 C38 C40 107.6(5) . . ?
C39 C38 C37 121.7(5) . . ?
C40 C38 C37 130.7(5) . . ?
N7 C39 C38 108.3(4) . . ?
N7 C39 C3 133.3(5) . . ?
C38 C39 C3 118.4(5) . . ?
C41 C40 C38 106.9(5) . . ?
C41 C40 S2 113.9(4) . . ?
C38 C40 S2 139.2(4) . . ?
N7 C41 C40 109.8(4) . . ?
N7 C41 C42 138.0(5) . . ?
C40 C41 C42 112.2(5) . . ?
C43 C42 C41 111.3(5) . . ?
C43 C42 Se2 110.8(4) . . ?
C41 C42 Se2 137.7(4) . . ?
C42 C43 C44 118.1(5) . . ?
C42 C43 S2 113.5(4) . . ?
C44 C43 S2 128.4(4) . . ?
C43 C44 C45 112.6(5) . . ?
C43 C44 C59 121.6(5) . . ?
C45 C44 C59 125.7(5) . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 Se2 111.9(4) . . ?
C46 C45 Se2 127.1(4) . . ?
C47 C46 C45 133.2(5) . . ?
C47 C46 H46 113.4 . . ?
C45 C46 H46 113.4 . . ?
C46 C47 C55 125.8(5) . . ?
C46 C47 C48 126.2(5) . . ?
C55 C47 C48 107.9(5) . . ?
O2 C48 C47 128.2(5) . . ?
O2 C48 C49 125.0(6) . . ?
C47 C48 C49 106.8(5) . . ?
C50 C49 C54 123.6(6) . . ?
C50 C49 C48 127.2(6) . . ?
C54 C49 C48 109.2(5) . . ?
C49 C50 C51 116.8(6) . . ?
C49 C50 H50 121.6 . . ?
C51 C50 H50 121.6 . . ?
F3 C51 C52 118.4(6) . . ?
F3 C51 C50 120.4(7) . . ?
C52 C51 C50 121.1(6) . . ?
F4 C52 C53 118.8(7) . . ?
F4 C52 C51 118.9(6) . . ?
C53 C52 C51 122.3(6) . . ?
C52 C53 C54 117.1(6) . . ?
C52 C53 H53 121.4 . . ?
C54 C53 H53 121.4 . . ?
C49 C54 C53 119.0(6) . . ?
C49 C54 C55 109.3(5) . . ?
C53 C54 C55 131.7(6) . . ?
C56 C55 C47 128.8(6) . . ?
C56 C55 C54 124.4(5) . . ?
C47 C55 C54 106.8(5) . . ?
C55 C56 C57 125.3(6) . . ?
C55 C56 C58 123.7(7) . . ?
C57 C56 C58 111.0(6) . . ?
N8 C57 C56 178.6(8) . . ?
N9 C58 C56 177.6(10) . . ?
C44 C59 C60 111.4(5) . . ?
C44 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
C44 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108 . . ?
C61 C60 C59 113.3(6) . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 C62 115.2(8) . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 C63 119.1(11) . . ?
C61 C62 H62A 107.5 . . ?
C63 C62 H62A 107.5 . . ?
C61 C62 H62B 107.5 . . ?
C63 C62 H62B 107.5 . . ?
H62A C62 H62B 107 . . ?
C64 C63 C62 110.3(14) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 116.5(13) . . ?
N7 C65 H65A 108.2 . . ?
C66 C65 H65A 108.2 . . ?
N7 C65 H65B 108.2 . . ?
C66 C65 H65B 108.2 . . ?
H65A C65 H65B 107.3 . . ?
C67 C66 C65 110.2(12) . . ?
C67 C66 C71 113.2(11) . . ?
C65 C66 C71 108.0(12) . . ?
C67 C66 H66 108.4 . . ?
C65 C66 H66 108.4 . . ?
C71 C66 H66 108.4 . . ?
C66 C67 C68 113.8(11) . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C68 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C69 C68 C67 118.5(13) . . ?
C69 C68 H68A 107.7 . . ?
C67 C68 H68A 107.7 . . ?
C69 C68 H68B 107.7 . . ?
C67 C68 H68B 107.7 . . ?
H68A C68 H68B 107.1 . . ?
C70 C69 C68 117.2(16) . . ?
C70 C69 H69A 108 . . ?
C68 C69 H69A 108 . . ?
C70 C69 H69B 108 . . ?
C68 C69 H69B 108 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C66 115.5(11) . . ?
C72 C71 H71A 108.4 . . ?
C66 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C66 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N1 C73 C74 115.2(9) . . ?
N1 C73 H73A 108.5 . . ?
C74 C73 H73A 108.5 . . ?
N1 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C79 C74 C75 113.5(4) . . ?
C79 C74 C73 112.5(4) . . ?
C75 C74 C73 112.0(4) . . ?
C79 C74 H74 106.1 . . ?
C75 C74 H74 106.1 . . ?
C73 C74 H74 106.1 . . ?
C76 C75 C74 114.5(4) . . ?
C76 C75 H75A 108.6 . . ?
C74 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C74 C75 H75B 108.6 . . ?
H75A C75 H75B 107.6 . . ?
C75 C76 C77 114.8(5) . . ?
C75 C76 H76A 108.6 . . ?
C77 C76 H76A 108.6 . . ?
C75 C76 H76B 108.6 . . ?
C77 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C78 C77 C76 114.7(5) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C74 114.2(4) . . ?
C80 C79 H79A 108.7 . . ?
C74 C79 H79A 108.7 . . ?
C80 C79 H79B 108.7 . . ?
C74 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C165 C166 115.1(12) . . ?
N7 C165 H16A 108.5 . . ?
C166 C165 H16A 108.5 . . ?
N7 C165 H16B 108.5 . . ?
C166 C165 H16B 108.5 . . ?
H16A C165 H16B 107.5 . . ?
C171 C166 C167 109.9(10) . . ?
C171 C166 C165 111.5(11) . . ?
C167 C166 C165 110.0(11) . . ?
C171 C166 H166 108.5 . . ?
C167 C166 H166 108.5 . . ?
C165 C166 H166 108.5 . . ?
C166 C167 C168 110.7(10) . . ?
C166 C167 H16C 109.5 . . ?
C168 C167 H16C 109.5 . . ?
C166 C167 H16D 109.5 . . ?
C168 C167 H16D 109.5 . . ?
H16C C167 H16D 108.1 . . ?
C169 C168 C167 115.3(12) . . ?
C169 C168 H16E 108.4 . . ?
C167 C168 H16E 108.4 . . ?
C169 C168 H16F 108.4 . . ?
C167 C168 H16F 108.4 . . ?
H16E C168 H16F 107.5 . . ?
C168 C169 C170 111.4(14) . . ?
C168 C169 H16G 109.4 . . ?
C170 C169 H16G 109.4 . . ?
C168 C169 H16H 109.4 . . ?
C170 C169 H16H 109.4 . . ?
H16G C169 H16H 108 . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C166 C171 C172 113.7(11) . . ?
C166 C171 H17D 108.8 . . ?
C172 C171 H17D 108.8 . . ?
C166 C171 H17E 108.8 . . ?
C172 C171 H17E 108.8 . . ?
H17D C171 H17E 107.7 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C171 C172 H17H 109.5 . . ?
H17F C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
N1 C173 C174 107.7(9) . . ?
N1 C173 H17I 110.2 . . ?
C174 C173 H17I 110.2 . . ?
N1 C173 H17J 110.2 . . ?
C174 C173 H17J 110.2 . . ?
H17I C173 H17J 108.5 . . ?
C175 C174 C179 115.1(9) . . ?
C175 C174 C173 108.7(9) . . ?
C179 C174 C173 109.7(9) . . ?
C175 C174 H174 107.7 . . ?
C179 C174 H174 107.7 . . ?
C173 C174 H174 107.7 . . ?
C174 C175 C176 116.6(9) . . ?
C174 C175 H17K 108.1 . . ?
C176 C175 H17K 108.1 . . ?
C174 C175 H17L 108.1 . . ?
C176 C175 H17L 108.1 . . ?
H17K C175 H17L 107.3 . . ?
C177 C176 C175 112.4(10) . . ?
C177 C176 H17M 109.1 . . ?
C175 C176 H17M 109.1 . . ?
C177 C176 H17N 109.1 . . ?
C175 C176 H17N 109.1 . . ?
H17M C176 H17N 107.9 . . ?
C178 C177 C176 114.9(11) . . ?
C178 C177 H17O 108.5 . . ?
C176 C177 H17O 108.5 . . ?
C178 C177 H17P 108.5 . . ?
C176 C177 H17P 108.5 . . ?
H17O C177 H17P 107.5 . . ?
C177 C178 H17Q 109.5 . . ?
C177 C178 H17R 109.5 . . ?
H17Q C178 H17R 109.5 . . ?
C177 C178 H17S 109.5 . . ?
H17Q C178 H17S 109.5 . . ?
H17R C178 H17S 109.5 . . ?
C174 C179 C180 113.5(10) . . ?
C174 C179 H17T 108.9 . . ?
C180 C179 H17T 108.9 . . ?
C174 C179 H17U 108.9 . . ?
C180 C179 H17U 108.9 . . ?
H17T C179 H17U 107.7 . . ?
C179 C180 H18G 109.5 . . ?
C179 C180 H18H 109.5 . . ?
H18G C180 H18H 109.5 . . ?
C179 C180 H18I 109.5 . . ?
H18G C180 H18I 109.5 . . ?
H18H C180 H18I 109.5 . . ?
N2 N1 N6 116.5(4) . . ?
N2 N1 C73 117.6(9) . . ?
N6 N1 C73 125.9(9) . . ?
N2 N1 C173 124.7(7) . . ?
N6 N1 C173 118.6(7) . . ?
N1 N2 C1 102.5(4) . . ?
C5 N3 C3 107.6(5) . . ?
C5 N3 C129 119.3(6) . . ?
C3 N3 C129 132.8(6) . . ?
C5 N3 C29 119.0(8) . . ?
C3 N3 C29 125.3(8) . . ?
C37 N6 N1 102.2(4) . . ?
C41 N7 C39 107.5(4) . . ?
C41 N7 C65 121.4(11) . . ?
C39 N7 C65 130.5(10) . . ?
C41 N7 C165 116.4(9) . . ?
C39 N7 C165 136.2(9) . . ?
C4 S1 C7 89.8(3) . . ?
C40 S2 C43 89.1(3) . . ?
C6 Se1 C9 86.7(3) . . ?
C42 Se2 C45 86.6(2) . . ?

####################################################################### 
# 
# 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_AN6SBO-4F
_database_code_depnum_ccdc_archive 'CCDC 2096623'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;

_audit_creation_date             2021-09-16T09:47:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C85 H93 F4 N9 O2 S2 Se2, C3 H6 O'
_chemical_formula_sum            'C88 H99 F4 N9 O3 S2 Se2'
_chemical_formula_weight         1628.8

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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'
'-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                   18.8244(12)
_cell_length_b                   29.3244(18)
_cell_length_c                   31.439(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.951(3)
_cell_angle_gamma                90
_cell_volume                     17261(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      23.58
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6800

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.83

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.026466
_diffrn_orient_matrix_ub_12      -0.015111
_diffrn_orient_matrix_ub_13      -0.028619
_diffrn_orient_matrix_ub_21      -0.05146
_diffrn_orient_matrix_ub_22      -0.000034
_diffrn_orient_matrix_ub_23      0.001897
_diffrn_orient_matrix_ub_31      -0.013139
_diffrn_orient_matrix_ub_32      0.030571
_diffrn_orient_matrix_ub_33      -0.014144
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_number            42450
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         28.466
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             21585
_reflns_number_gt                12296
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1187P)²+57.1792P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21585
_refine_ls_number_parameters     1026
_refine_ls_number_restraints     484
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2391
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.9309(2) 0.40456(16) 0.27850(14) 0.0412(9) Uani 1 1 d . U . . .
C2 C 0.9102(2) 0.35891(17) 0.26950(15) 0.0418(9) Uani 1 1 d . U . . .
C3 C 0.8494(2) 0.34926(17) 0.24003(14) 0.0405(8) Uani 1 1 d . U . . .
C4 C 0.9369(2) 0.31683(16) 0.28499(15) 0.0418(9) Uani 1 1 d . U . . .
C5 C 0.8920(2) 0.28286(17) 0.26711(15) 0.0425(9) Uani 1 1 d . U . . .
C6 C 0.9146(2) 0.23921(16) 0.28010(14) 0.0403(9) Uani 1 1 d . U . . .
C7 C 0.9785(2) 0.24131(16) 0.30824(14) 0.0392(8) Uani 1 1 d . U . . .
C8 C 1.0093(2) 0.20066(17) 0.32257(14) 0.0403(8) Uani 1 1 d . U . . .
C9 C 0.9712(2) 0.16199(16) 0.30602(14) 0.0395(8) Uani 1 1 d . U . . .
C10 C 0.9968(2) 0.11832(16) 0.31588(14) 0.0386(8) Uani 1 1 d . U . . .
H10 H 1.0395 0.1184 0.3349 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9737(2) 0.07448(16) 0.30409(13) 0.0382(7) Uani 1 1 d . U . . .
C12 C 0.9111(2) 0.06287(17) 0.27403(14) 0.0394(8) Uani 1 1 d . U . . .
C13 C 0.9087(3) 0.01256(17) 0.27070(14) 0.0403(8) Uani 1 1 d . U . . .
C14 C 0.8585(3) -0.01396(17) 0.24662(14) 0.0415(8) Uani 1 1 d . U . . .
H14 H 0.8205 -0.0008 0.2285 0.05 Uiso 1 1 calc R U . . .
C15 C 0.8667(3) -0.05985(18) 0.25038(15) 0.0461(9) Uani 1 1 d . U . . .
C16 C 0.9221(3) -0.07879(18) 0.27620(16) 0.0492(10) Uani 1 1 d . U . . .
C17 C 0.9726(3) -0.05282(17) 0.30039(15) 0.0452(9) Uani 1 1 d . U . . .
H17 H 1.0103 -0.0665 0.3183 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9656(2) -0.00600(17) 0.29728(14) 0.0391(7) Uani 1 1 d . U . . .
C19 C 1.0081(2) 0.03201(16) 0.31831(13) 0.0380(7) Uani 1 1 d . U . . .
C20 C 1.0690(3) 0.02562(17) 0.34578(14) 0.0430(8) Uani 1 1 d . U . . .
C21 C 1.1097(3) 0.06182(17) 0.36759(14) 0.0424(9) Uani 1 1 d . U . . .
C22 C 1.0989(3) -0.01814(18) 0.35640(15) 0.0451(10) Uani 1 1 d . U . . .
C23 C 0.8923(2) 0.44063(16) 0.25892(15) 0.0403(8) Uani 1 1 d . U . . .
C24 C 0.8328(2) 0.43130(17) 0.22765(15) 0.0409(8) Uani 1 1 d . U . . .
C25 C 0.8134(2) 0.38635(16) 0.21704(14) 0.0390(8) Uani 1 1 d . U . . .
C26 C 0.7882(2) 0.45982(16) 0.20116(15) 0.0397(8) Uani 1 1 d . U . . .
C27 C 0.7429(2) 0.43244(16) 0.17478(14) 0.0389(8) Uani 1 1 d . U . . .
C28 C 0.6947(2) 0.45742(16) 0.14658(14) 0.0381(8) Uani 1 1 d . U . . .
C29 C 0.7050(2) 0.50377(16) 0.15224(14) 0.0393(8) Uani 1 1 d . U . . .
C30 C 0.6576(2) 0.53341(17) 0.12835(14) 0.0399(7) Uani 1 1 d . U . . .
C31 C 0.6053(2) 0.51018(17) 0.10227(13) 0.0399(8) Uani 1 1 d . U . . .
C32 C 0.5516(2) 0.53379(18) 0.07680(13) 0.0421(9) Uani 1 1 d . U . . .
H32 H 0.5593 0.5658 0.0765 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4906(3) 0.52063(18) 0.05231(15) 0.0458(8) Uani 1 1 d . U . . .
C34 C 0.4600(3) 0.47507(19) 0.04871(15) 0.0471(9) Uani 1 1 d . U . . .
C35 C 0.3856(3) 0.4794(2) 0.02816(16) 0.0519(9) Uani 1 1 d . U . . .
C36 C 0.3357(3) 0.4455(2) 0.01982(19) 0.0614(11) Uani 1 1 d . U . . .
H36 H 0.3457 0.4145 0.0271 0.074 Uiso 1 1 calc R U . . .
C37 C 0.2696(3) 0.4593(2) 0.0000(2) 0.0690(14) Uani 1 1 d . U . . .
C38 C 0.2566(3) 0.5044(2) -0.01060(19) 0.0673(13) Uani 1 1 d . U . . .
C39 C 0.3066(3) 0.5382(2) -0.00292(18) 0.0630(12) Uani 1 1 d . U . . .
H39 H 0.2969 0.5689 -0.011 0.076 Uiso 1 1 calc R U . . .
C40 C 0.3728(3) 0.5248(2) 0.01750(15) 0.0513(9) Uani 1 1 d . U . . .
C41 C 0.4383(3) 0.55217(18) 0.02975(14) 0.0463(8) Uani 1 1 d . U . . .
C42 C 0.4481(3) 0.5959(2) 0.02029(16) 0.0553(10) Uani 1 1 d . U . . .
C43 C 0.5158(3) 0.61829(19) 0.02706(18) 0.0574(12) Uani 1 1 d . U . . .
C44 C 0.3930(3) 0.6248(2) -0.0001(2) 0.0722(16) Uani 1 1 d . U . . .
C45 C 0.7713(3) 0.2751(3) 0.2308(3) 0.0495(12) Uani 0.703(5) 1 d D U P A 1
H45A H 0.7788 0.2438 0.2422 0.059 Uiso 0.703(5) 1 calc R U P A 1
H45B H 0.7578 0.2731 0.1996 0.059 Uiso 0.703(5) 1 calc R U P A 1
C46 C 0.7118(5) 0.2983(4) 0.2522(3) 0.0647(13) Uani 0.703(5) 1 d D U P A 1
H46 H 0.7012 0.3279 0.2371 0.078 Uiso 0.703(5) 1 calc R U P A 1
C47 C 0.7322(6) 0.3092(3) 0.2996(3) 0.0723(15) Uani 0.703(5) 1 d D U P A 1
H47A H 0.7757 0.3283 0.3018 0.087 Uiso 0.703(5) 1 calc R U P A 1
H47B H 0.6934 0.3278 0.3097 0.087 Uiso 0.703(5) 1 calc R U P A 1
C48 C 0.7455(6) 0.2701(4) 0.3290(3) 0.0885(19) Uani 0.703(5) 1 d D U P A 1
H48A H 0.7795 0.2489 0.3172 0.106 Uiso 0.703(5) 1 calc R U P A 1
H48B H 0.7002 0.2534 0.3308 0.106 Uiso 0.703(5) 1 calc R U P A 1
C49 C 0.7751(7) 0.2844(4) 0.3726(3) 0.099(2) Uani 0.703(5) 1 d D U P A 1
H49A H 0.7428 0.308 0.3822 0.119 Uiso 0.703(5) 1 calc R U P A 1
H49B H 0.7717 0.2577 0.3917 0.119 Uiso 0.703(5) 1 calc R U P A 1
C50 C 0.8475(8) 0.3019(7) 0.3805(5) 0.158(6) Uani 0.703(5) 1 d D U P A 1
H50A H 0.8578 0.3095 0.4108 0.238 Uiso 0.703(5) 1 calc R U P A 1
H50B H 0.8813 0.2787 0.3727 0.238 Uiso 0.703(5) 1 calc R U P A 1
H50C H 0.8522 0.3293 0.3632 0.238 Uiso 0.703(5) 1 calc R U P A 1
C51 C 0.6431(5) 0.2691(3) 0.2460(3) 0.0609(18) Uani 0.703(5) 1 d D U P A 1
H51A H 0.6524 0.2397 0.2611 0.073 Uiso 0.703(5) 1 calc R U P A 1
H51B H 0.6051 0.285 0.2598 0.073 Uiso 0.703(5) 1 calc R U P A 1
C52 C 0.6160(8) 0.2593(5) 0.2004(4) 0.084(3) Uani 0.703(5) 1 d D U P A 1
H52A H 0.6525 0.242 0.1866 0.1 Uiso 0.703(5) 1 calc R U P A 1
H52B H 0.6074 0.2884 0.1847 0.1 Uiso 0.703(5) 1 calc R U P A 1
C53 C 0.5462(7) 0.2317(6) 0.1979(4) 0.093(3) Uani 0.703(5) 1 d D U P A 1
H53A H 0.5538 0.2049 0.217 0.112 Uiso 0.703(5) 1 calc R U P A 1
H53B H 0.5088 0.2508 0.2088 0.112 Uiso 0.703(5) 1 calc R U P A 1
C54 C 0.5196(8) 0.2153(6) 0.1539(5) 0.126(4) Uani 0.703(5) 1 d D U P A 1
H54A H 0.5146 0.2421 0.1346 0.151 Uiso 0.703(5) 1 calc R U P A 1
H54B H 0.5565 0.1952 0.1436 0.151 Uiso 0.703(5) 1 calc R U P A 1
C55 C 0.4510(8) 0.1904(6) 0.1496(5) 0.144(3) Uani 0.703(5) 1 d D U P A 1
H55A H 0.4131 0.2118 0.1563 0.173 Uiso 0.703(5) 1 calc R U P A 1
H55B H 0.4403 0.1813 0.1193 0.173 Uiso 0.703(5) 1 calc R U P A 1
C56 C 0.4466(11) 0.1498(7) 0.1761(7) 0.212(6) Uani 0.703(5) 1 d D U P A 1
H56A H 0.3989 0.1363 0.1705 0.319 Uiso 0.703(5) 1 calc R U P A 1
H56B H 0.4826 0.1276 0.1692 0.319 Uiso 0.703(5) 1 calc R U P A 1
H56C H 0.4552 0.1582 0.2063 0.319 Uiso 0.703(5) 1 calc R U P A 1
C145 C 0.7668(6) 0.2820(8) 0.2262(7) 0.0495(12) Uani 0.297(5) 1 d D U P A 2
H14A H 0.7734 0.2486 0.2253 0.059 Uiso 0.297(5) 1 calc R U P A 2
H14B H 0.7533 0.292 0.1963 0.059 Uiso 0.297(5) 1 calc R U P A 2
C146 C 0.7028(11) 0.2907(10) 0.2505(7) 0.0647(13) Uani 0.297(5) 1 d D U P A 2
H146 H 0.6815 0.3201 0.2393 0.078 Uiso 0.297(5) 1 calc R U P A 2
C147 C 0.7214(12) 0.2972(10) 0.2983(6) 0.0723(15) Uani 0.297(5) 1 d D U P A 2
H14C H 0.7397 0.2679 0.3108 0.087 Uiso 0.297(5) 1 calc R U P A 2
H14D H 0.7605 0.3198 0.3028 0.087 Uiso 0.297(5) 1 calc R U P A 2
C148 C 0.6607(12) 0.3127(9) 0.3218(6) 0.0885(19) Uani 0.297(5) 1 d D U P A 2
H14E H 0.6368 0.3384 0.3057 0.106 Uiso 0.297(5) 1 calc R U P A 2
H14F H 0.6256 0.2875 0.3213 0.106 Uiso 0.297(5) 1 calc R U P A 2
C149 C 0.6780(14) 0.3274(10) 0.3669(7) 0.099(2) Uani 0.297(5) 1 d D U P A 2
H14G H 0.6443 0.3112 0.3838 0.119 Uiso 0.297(5) 1 calc R U P A 2
H14H H 0.6659 0.3602 0.368 0.119 Uiso 0.297(5) 1 calc R U P A 2
C150 C 0.7502(17) 0.3222(16) 0.3906(11) 0.158(6) Uani 0.297(5) 1 d D U P A 2
H15A H 0.7496 0.3341 0.4197 0.238 Uiso 0.297(5) 1 calc R U P A 2
H15B H 0.7634 0.2899 0.3919 0.238 Uiso 0.297(5) 1 calc R U P A 2
H15C H 0.7851 0.3393 0.3759 0.238 Uiso 0.297(5) 1 calc R U P A 2
C151 C 0.6451(10) 0.2541(9) 0.2403(7) 0.0609(18) Uani 0.297(5) 1 d D U P A 2
H15D H 0.6657 0.2245 0.2503 0.073 Uiso 0.297(5) 1 calc R U P A 2
H15E H 0.6056 0.2609 0.2578 0.073 Uiso 0.297(5) 1 calc R U P A 2
C152 C 0.6136(19) 0.2481(14) 0.1955(8) 0.084(3) Uani 0.297(5) 1 d D U P A 2
H15F H 0.6495 0.2329 0.1795 0.1 Uiso 0.297(5) 1 calc R U P A 2
H15G H 0.6046 0.2787 0.1828 0.1 Uiso 0.297(5) 1 calc R U P A 2
C153 C 0.5435(16) 0.2204(15) 0.1888(9) 0.093(3) Uani 0.297(5) 1 d D U P A 2
H15H H 0.5456 0.1957 0.2103 0.112 Uiso 0.297(5) 1 calc R U P A 2
H15I H 0.5034 0.2408 0.1942 0.112 Uiso 0.297(5) 1 calc R U P A 2
C154 C 0.5274(16) 0.1998(14) 0.1457(11) 0.126(4) Uani 0.297(5) 1 d D U P A 2
H15J H 0.5679 0.2104 0.1306 0.151 Uiso 0.297(5) 1 calc R U P A 2
H15K H 0.5369 0.1671 0.1514 0.151 Uiso 0.297(5) 1 calc R U P A 2
C155 C 0.4700(16) 0.1985(14) 0.1123(10) 0.144(3) Uani 0.297(5) 1 d D U P A 2
H15L H 0.491 0.185 0.0876 0.173 Uiso 0.297(5) 1 calc R U P A 2
H15M H 0.4605 0.2309 0.1048 0.173 Uiso 0.297(5) 1 calc R U P A 2
C156 C 0.3987(19) 0.1776(18) 0.1113(16) 0.212(6) Uani 0.297(5) 1 d D U P A 2
H15N H 0.372 0.1829 0.0833 0.319 Uiso 0.297(5) 1 calc R U P A 2
H15O H 0.4037 0.1447 0.1162 0.319 Uiso 0.297(5) 1 calc R U P A 2
H15P H 0.3728 0.1911 0.1336 0.319 Uiso 0.297(5) 1 calc R U P A 2
C57 C 1.0785(3) 0.19902(18) 0.35150(15) 0.0455(8) Uani 1 1 d . U . . .
H57A H 1.1064 0.2268 0.3467 0.055 Uiso 1 1 calc R U . . .
H57B H 1.1066 0.1725 0.3433 0.055 Uiso 1 1 calc R U . . .
C58 C 1.0696(3) 0.19558(18) 0.39888(15) 0.0502(11) Uani 1 1 d . U . . .
H58A H 1.0429 0.1673 0.4038 0.06 Uiso 1 1 calc R U . . .
H58B H 1.1175 0.1928 0.415 0.06 Uiso 1 1 calc R U . . .
C59 C 1.0311(3) 0.23557(19) 0.41674(16) 0.0543(11) Uani 1 1 d . U . . .
H59A H 0.98 0.234 0.4056 0.065 Uiso 1 1 calc R U . . .
H59B H 1.0507 0.2641 0.4059 0.065 Uiso 1 1 calc R U . . .
C60 C 1.0363(3) 0.2380(2) 0.46532(17) 0.0601(13) Uani 1 1 d . U . . .
H60A H 1.0184 0.209 0.4764 0.072 Uiso 1 1 calc R U . . .
H60B H 1.0872 0.2411 0.4766 0.072 Uiso 1 1 calc R U . . .
C61 C 0.9949(5) 0.2770(3) 0.4819(2) 0.096(2) Uani 1 1 d . U . . .
H61A H 1.0129 0.3059 0.4707 0.115 Uiso 1 1 calc R U . . .
H61B H 0.9442 0.2739 0.4704 0.115 Uiso 1 1 calc R U . . .
C62 C 0.9988(6) 0.2802(3) 0.5287(2) 0.111(3) Uani 1 1 d . U . . .
H62A H 0.9705 0.3063 0.5366 0.166 Uiso 1 1 calc R U . . .
H62B H 0.9797 0.2522 0.5402 0.166 Uiso 1 1 calc R U . . .
H62C H 1.0486 0.2842 0.5405 0.166 Uiso 1 1 calc R U . . .
C63 C 0.7401(2) 0.35185(16) 0.15075(15) 0.0471(8) Uani 1 1 d D U . . .
H63A H 0.7008 0.3634 0.1302 0.057 Uiso 1 1 calc R U . . .
H63B H 0.7227 0.3241 0.1642 0.057 Uiso 1 1 calc R U . . .
C64 C 0.8031(3) 0.33905(19) 0.12629(17) 0.0556(10) Uani 1 1 d D U . . .
H64 H 0.8377 0.3219 0.1466 0.067 Uiso 1 1 calc R U . . .
C65 C 0.8425(3) 0.38001(19) 0.11123(18) 0.0580(11) Uani 1 1 d D U . . .
H65A H 0.8076 0.3985 0.0929 0.07 Uiso 1 1 calc R U . . .
H65B H 0.8582 0.3987 0.1367 0.07 Uiso 1 1 calc R U . . .
C66 C 0.9056(3) 0.3729(2) 0.0874(2) 0.0667(14) Uani 1 1 d D U . . .
H66A H 0.8891 0.3581 0.0598 0.08 Uiso 1 1 calc R U . . .
H66B H 0.938 0.3512 0.1038 0.08 Uiso 1 1 calc R U . . .
C67 C 0.9480(4) 0.4138(3) 0.0781(2) 0.0804(18) Uani 1 1 d D U . . .
H67A H 0.9621 0.4297 0.1055 0.096 Uiso 1 1 calc R U . . .
H67B H 0.9166 0.4346 0.06 0.096 Uiso 1 1 calc R U . . .
C68 C 1.0142(5) 0.4055(3) 0.0564(4) 0.136(4) Uani 1 1 d D U . . .
H68A H 1.0377 0.4347 0.0519 0.204 Uiso 1 1 calc R U . . .
H68B H 1.0468 0.3858 0.0743 0.204 Uiso 1 1 calc R U . . .
H68C H 1.0012 0.3907 0.0287 0.204 Uiso 1 1 calc R U . . .
C69 C 0.7795(3) 0.30640(17) 0.08902(16) 0.0567(11) Uani 1 1 d D U . . .
H69A H 0.7468 0.3233 0.0679 0.068 Uiso 1 1 calc R U . . .
H69B H 0.8224 0.2983 0.0748 0.068 Uiso 1 1 calc R U . . .
C70 C 0.7436(3) 0.26346(18) 0.09964(16) 0.0598(12) Uani 1 1 d D U . . .
H70A H 0.6982 0.2709 0.1114 0.072 Uiso 1 1 calc R U . . .
H70B H 0.7744 0.2469 0.122 0.072 Uiso 1 1 calc R U . . .
C71 C 0.7282(3) 0.23287(18) 0.06084(17) 0.0646(14) Uani 1 1 d D U . . .
H71A H 0.6919 0.2478 0.0404 0.078 Uiso 1 1 calc R U . . .
H71B H 0.7724 0.2297 0.0465 0.078 Uiso 1 1 calc R U . . .
C72 C 0.7020(4) 0.1863(2) 0.0707(2) 0.0783(17) Uani 1 1 d D U . . .
H72A H 0.7385 0.1709 0.0907 0.094 Uiso 1 1 calc R U . . .
H72B H 0.658 0.1892 0.0853 0.094 Uiso 1 1 calc R U . . .
C73 C 0.6871(6) 0.1585(3) 0.0332(3) 0.122(3) Uani 1 1 d D U . . .
H73A H 0.7295 0.1584 0.017 0.147 Uiso 1 1 calc R U . . .
H73B H 0.647 0.1723 0.0146 0.147 Uiso 1 1 calc R U . . .
C74 C 0.6684(7) 0.1108(4) 0.0427(5) 0.177(5) Uani 1 1 d D U . . .
H74A H 0.6589 0.0937 0.0159 0.266 Uiso 1 1 calc R U . . .
H74B H 0.7083 0.0966 0.0605 0.266 Uiso 1 1 calc R U . . .
H74C H 0.6258 0.1105 0.0581 0.266 Uiso 1 1 calc R U . . .
C75 C 0.6670(3) 0.58397(17) 0.13188(15) 0.0464(9) Uani 1 1 d . U . . .
H75A H 0.6859 0.5917 0.1616 0.056 Uiso 1 1 calc R U . . .
H75B H 0.6199 0.5989 0.1258 0.056 Uiso 1 1 calc R U . . .
C76 C 0.7175(3) 0.60269(19) 0.10138(19) 0.0564(12) Uani 1 1 d . U . . .
H76A H 0.7627 0.5851 0.105 0.068 Uiso 1 1 calc R U . . .
H76B H 0.6958 0.5982 0.0716 0.068 Uiso 1 1 calc R U . . .
C77 C 0.7343(5) 0.6530(2) 0.1084(3) 0.088(2) Uani 1 1 d . U . . .
H77A H 0.689 0.6704 0.1054 0.105 Uiso 1 1 calc R U . . .
H77B H 0.757 0.6574 0.1379 0.105 Uiso 1 1 calc R U . . .
C78 C 0.7833(5) 0.6719(3) 0.0773(3) 0.105(3) Uani 1 1 d . U . . .
H78A H 0.8047 0.7007 0.0891 0.126 Uiso 1 1 calc R U . . .
H78B H 0.8226 0.65 0.0748 0.126 Uiso 1 1 calc R U . . .
C79 C 0.7474(6) 0.6810(3) 0.0343(3) 0.115(3) Uani 1 1 d . U . . .
H79A H 0.7089 0.7036 0.0368 0.138 Uiso 1 1 calc R U . . .
H79B H 0.7245 0.6524 0.023 0.138 Uiso 1 1 calc R U . . .
C80 C 0.7965(7) 0.6989(6) 0.0018(4) 0.216(8) Uani 1 1 d . U . . .
H80A H 0.7684 0.704 -0.0258 0.324 Uiso 1 1 calc R U . . .
H80B H 0.8184 0.7277 0.0121 0.324 Uiso 1 1 calc R U . . .
H80C H 0.834 0.6764 -0.0017 0.324 Uiso 1 1 calc R U . . .
C181 C 1.021(2) 0.5026(11) 0.3222(11) 0.0516(13) Uani 0.297(5) 1 d D U P A 2
H81A H 1.0653 0.4885 0.336 0.062 Uiso 0.297(5) 1 calc R U P A 2
H81B H 1.0348 0.5242 0.3003 0.062 Uiso 0.297(5) 1 calc R U P A 2
C182 C 0.9868(14) 0.5287(9) 0.3549(10) 0.065(3) Uani 0.297(5) 1 d D U P A 2
H82A H 0.9745 0.5075 0.3776 0.078 Uiso 0.297(5) 1 calc R U P A 2
H82B H 0.9419 0.5424 0.3415 0.078 Uiso 0.297(5) 1 calc R U P A 2
C183 C 1.0348(12) 0.5662(8) 0.3751(7) 0.087(3) Uani 0.297(5) 1 d D U P A 2
H83A H 1.0789 0.5521 0.3892 0.105 Uiso 0.297(5) 1 calc R U P A 2
H83B H 1.0488 0.5864 0.3521 0.105 Uiso 0.297(5) 1 calc R U P A 2
C184 C 1.0011(14) 0.5947(11) 0.4073(9) 0.133(3) Uani 0.297(5) 1 d D U P A 2
H84A H 0.9812 0.6228 0.3933 0.16 Uiso 0.297(5) 1 calc R U P A 2
H84B H 0.9613 0.5775 0.4179 0.16 Uiso 0.297(5) 1 calc R U P A 2
C185 C 1.0519(19) 0.6069(15) 0.4429(8) 0.167(5) Uani 0.297(5) 1 d D U P A 2
H85A H 1.0282 0.6254 0.4632 0.25 Uiso 0.297(5) 1 calc R U P A 2
H85B H 1.0711 0.5791 0.4572 0.25 Uiso 0.297(5) 1 calc R U P A 2
H85C H 1.091 0.6244 0.4326 0.25 Uiso 0.297(5) 1 calc R U P A 2
C81 C 1.0267(8) 0.4973(5) 0.3235(4) 0.0516(13) Uani 0.703(5) 1 d D U P A 1
H18A H 1.0397 0.5216 0.3038 0.062 Uiso 0.703(5) 1 calc R U P A 1
H18B H 1.0707 0.4804 0.3336 0.062 Uiso 0.703(5) 1 calc R U P A 1
C82 C 0.9969(5) 0.5185(3) 0.3605(4) 0.065(3) Uani 0.703(5) 1 d D U P A 1
H18C H 0.9779 0.4943 0.3782 0.078 Uiso 0.703(5) 1 calc R U P A 1
H18D H 0.9566 0.5386 0.3501 0.078 Uiso 0.703(5) 1 calc R U P A 1
C83 C 1.0522(5) 0.5462(4) 0.3882(3) 0.087(3) Uani 0.703(5) 1 d D U P A 1
H18E H 1.0907 0.5254 0.4002 0.105 Uiso 0.703(5) 1 calc R U P A 1
H18F H 1.0739 0.5686 0.3699 0.105 Uiso 0.703(5) 1 calc R U P A 1
C84 C 1.0229(8) 0.5711(4) 0.4243(4) 0.133(3) Uani 0.703(5) 1 d D U P A 1
H18G H 1.0572 0.595 0.4352 0.16 Uiso 0.703(5) 1 calc R U P A 1
H18H H 0.9776 0.5862 0.4135 0.16 Uiso 0.703(5) 1 calc R U P A 1
C85 C 1.0102(10) 0.5408(6) 0.4586(4) 0.167(5) Uani 0.703(5) 1 d D U P A 1
H18I H 0.9911 0.5581 0.4815 0.25 Uiso 0.703(5) 1 calc R U P A 1
H18J H 0.9756 0.5174 0.4479 0.25 Uiso 0.703(5) 1 calc R U P A 1
H18K H 1.0551 0.5261 0.4697 0.25 Uiso 0.703(5) 1 calc R U P A 1
O3 O 0.7683(4) 0.5091(3) 0.3250(2) 0.132(2) Uani 1 1 d . U . . .
C86 C 0.8096(5) 0.4353(4) 0.3546(3) 0.121(3) Uani 1 1 d . U . . .
H86A H 0.826 0.4245 0.3834 0.181 Uiso 1 1 calc R U . . .
H86B H 0.7673 0.418 0.3433 0.181 Uiso 1 1 calc R U . . .
H86C H 0.8476 0.4311 0.3359 0.181 Uiso 1 1 calc R U . . .
C87 C 0.7900(4) 0.4876(4) 0.3564(3) 0.104(2) Uani 1 1 d . U . . .
C88 C 0.7963(5) 0.5064(4) 0.3998(3) 0.132(3) Uani 1 1 d . U . . .
H88A H 0.815 0.483 0.4202 0.199 Uiso 1 1 calc R U . . .
H88B H 0.829 0.5325 0.4014 0.199 Uiso 1 1 calc R U . . .
H88C H 0.7492 0.5163 0.4068 0.199 Uiso 1 1 calc R U . . .
N1 N 0.9755(2) 0.46606(14) 0.30036(13) 0.0466(8) Uani 1 1 d . U . . .
N2 N 0.9844(2) 0.42174(14) 0.30510(12) 0.0430(8) Uani 1 1 d . U . . .
N3 N 0.8377(2) 0.30204(14) 0.23961(13) 0.0456(7) Uani 1 1 d D U . . .
N4 N 1.1427(2) 0.08909(16) 0.38689(14) 0.0555(11) Uani 1 1 d . U . . .
N5 N 1.1243(3) -0.05242(16) 0.36570(15) 0.0574(11) Uani 1 1 d . U . . .
N6 N 0.9209(2) 0.48045(14) 0.27318(13) 0.0433(8) Uani 1 1 d . U . . .
N7 N 0.7573(2) 0.38670(13) 0.18421(12) 0.0405(6) Uani 1 1 d D U . . .
N8 N 0.5690(3) 0.63684(18) 0.03211(19) 0.0735(14) Uani 1 1 d . U . . .
N9 N 0.3500(4) 0.6476(2) -0.0161(2) 0.115(3) Uani 1 1 d . U . . .
O1 O 0.86782(17) 0.08948(12) 0.25536(10) 0.0463(8) Uani 1 1 d . . . . .
O2 O 0.48846(19) 0.43882(12) 0.06040(11) 0.0532(9) Uani 1 1 d . . . . .
F1 F 0.82094(16) -0.08798(10) 0.22749(10) 0.0569(8) Uani 1 1 d . . . . .
F2 F 0.92753(18) -0.12445(10) 0.27790(11) 0.0656(9) Uani 1 1 d . . . . .
F3 F 0.21708(19) 0.42853(15) -0.00814(14) 0.0912(12) Uani 1 1 d . . . . .
F4 F 0.19152(19) 0.51483(15) -0.03015(13) 0.0934(13) Uani 1 1 d . . . . .
S1 S 1.00832(6) 0.29723(4) 0.31873(4) 0.0444(3) Uani 1 1 d . . . . .
S2 S 0.77436(6) 0.51746(4) 0.19208(4) 0.0418(3) Uani 1 1 d . . . . .
Se1 Se 0.88800(2) 0.17865(2) 0.26953(2) 0.03968(13) Uani 1 1 d . . . . .
Se2 Se 0.61607(2) 0.44532(2) 0.10704(2) 0.04021(14) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N2 1.339(6) . ?
C1 C23 1.391(6) . ?
C1 C2 1.415(7) . ?
C2 C4 1.401(7) . ?
C2 C3 1.424(6) . ?
C3 N3 1.402(6) . ?
C3 C25 1.436(6) . ?
C4 C5 1.388(6) . ?
C4 S1 1.723(5) . ?
C5 N3 1.387(6) . ?
C5 C6 1.396(7) . ?
C6 C7 1.420(6) . ?
C6 Se1 1.865(5) . ?
C7 C8 1.381(7) . ?
C7 S1 1.753(5) . ?
C8 C9 1.412(7) . ?
C8 C57 1.510(6) . ?
C9 C10 1.391(7) . ?
C9 Se1 1.907(4) . ?
C10 C11 1.395(7) . ?
C10 H10 0.95 . ?
C11 C19 1.453(7) . ?
C11 C12 1.472(6) . ?
C12 O1 1.231(6) . ?
C12 C13 1.479(7) . ?
C13 C14 1.387(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.358(7) . ?
C14 H14 0.95 . ?
C15 F1 1.346(6) . ?
C15 C16 1.371(7) . ?
C16 F2 1.343(6) . ?
C16 C17 1.382(7) . ?
C17 C18 1.382(7) . ?
C17 H17 0.95 . ?
C18 C19 1.487(7) . ?
C19 C20 1.374(6) . ?
C20 C22 1.427(7) . ?
C20 C21 1.441(7) . ?
C21 N4 1.147(6) . ?
C22 N5 1.138(6) . ?
C23 N6 1.343(6) . ?
C23 C24 1.437(6) . ?
C24 C26 1.398(6) . ?
C24 C25 1.399(7) . ?
C25 N7 1.398(5) . ?
C26 C27 1.382(6) . ?
C26 S2 1.729(5) . ?
C27 N7 1.394(6) . ?
C27 C28 1.407(6) . ?
C28 C29 1.382(7) . ?
C28 Se2 1.866(4) . ?
C29 C30 1.406(6) . ?
C29 S2 1.759(5) . ?
C30 C31 1.392(7) . ?
C30 C75 1.496(7) . ?
C31 C32 1.405(6) . ?
C31 Se2 1.917(5) . ?
C32 C33 1.370(7) . ?
C32 H32 0.95 . ?
C33 C34 1.455(7) . ?
C33 C41 1.478(7) . ?
C34 O2 1.229(6) . ?
C34 C35 1.486(7) . ?
C35 C36 1.373(8) . ?
C35 C40 1.389(8) . ?
C36 C37 1.393(8) . ?
C36 H36 0.95 . ?
C37 F3 1.344(7) . ?
C37 C38 1.380(10) . ?
C38 F4 1.347(6) . ?
C38 C39 1.370(9) . ?
C39 C40 1.397(7) . ?
C39 H39 0.95 . ?
C40 C41 1.487(8) . ?
C41 C42 1.334(8) . ?
C42 C43 1.431(9) . ?
C42 C44 1.437(7) . ?
C43 N8 1.135(7) . ?
C44 N9 1.129(7) . ?
C45 N3 1.481(5) . ?
C45 C46 1.523(10) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.533(10) . ?
C46 C51 1.546(9) . ?
C46 H46 1 . ?
C47 C48 1.477(13) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.488(12) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.453(14) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.499(11) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.538(11) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.501(13) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.477(14) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.459(17) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C145 N3 1.479(6) . ?
C145 C146 1.513(15) . ?
C145 H14A 0.99 . ?
C145 H14B 0.99 . ?
C146 C147 1.520(15) . ?
C146 C151 1.536(15) . ?
C146 H146 1 . ?
C147 C148 1.496(17) . ?
C147 H14C 0.99 . ?
C147 H14D 0.99 . ?
C148 C149 1.487(16) . ?
C148 H14E 0.99 . ?
C148 H14F 0.99 . ?
C149 C150 1.488(19) . ?
C149 H14G 0.99 . ?
C149 H14H 0.99 . ?
C150 H15A 0.98 . ?
C150 H15B 0.98 . ?
C150 H15C 0.98 . ?
C151 C152 1.481(15) . ?
C151 H15D 0.99 . ?
C151 H15E 0.99 . ?
C152 C153 1.546(16) . ?
C152 H15F 0.99 . ?
C152 H15G 0.99 . ?
C153 C154 1.485(17) . ?
C153 H15H 0.99 . ?
C153 H15I 0.99 . ?
C154 C155 1.428(17) . ?
C154 H15J 0.99 . ?
C154 H15K 0.99 . ?
C155 C156 1.47(2) . ?
C155 H15L 0.99 . ?
C155 H15M 0.99 . ?
C156 H15N 0.98 . ?
C156 H15O 0.98 . ?
C156 H15P 0.98 . ?
C57 C58 1.519(7) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.517(8) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C60 1.522(7) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 C61 1.507(9) . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.468(10) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 N7 1.478(5) . ?
C63 C64 1.526(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.514(7) . ?
C64 C69 1.542(7) . ?
C64 H64 1 . ?
C65 C66 1.484(8) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.484(8) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.501(10) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.484(6) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 C71 1.518(6) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.497(7) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 C73 1.439(8) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.480(13) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.520(7) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C77 1.519(9) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.517(11) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 C79 1.471(12) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C79 C80 1.542(14) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C181 C182 1.481(7) . ?
C181 N1 1.49(3) . ?
C181 H81A 0.99 . ?
C181 H81B 0.99 . ?
C182 C183 1.519(7) . ?
C182 H82A 0.99 . ?
C182 H82B 0.99 . ?
C183 C184 1.503(8) . ?
C183 H83A 0.99 . ?
C183 H83B 0.99 . ?
C184 C185 1.439(10) . ?
C184 H84A 0.99 . ?
C184 H84B 0.99 . ?
C185 H85A 0.98 . ?
C185 H85B 0.98 . ?
C185 H85C 0.98 . ?
C81 N1 1.468(12) . ?
C81 C82 1.482(7) . ?
C81 H18A 0.99 . ?
C81 H18B 0.99 . ?
C82 C83 1.520(7) . ?
C82 H18C 0.99 . ?
C82 H18D 0.99 . ?
C83 C84 1.501(8) . ?
C83 H18E 0.99 . ?
C83 H18F 0.99 . ?
C84 C85 1.437(9) . ?
C84 H18G 0.99 . ?
C84 H18H 0.99 . ?
C85 H18I 0.98 . ?
C85 H18J 0.98 . ?
C85 H18K 0.98 . ?
O3 C87 1.206(10) . ?
C86 C87 1.579(14) . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 C88 1.464(12) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
N1 N2 1.317(6) . ?
N1 N6 1.336(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C23 108.4(4) . . ?
N2 C1 C2 130.9(4) . . ?
C23 C1 C2 120.7(4) . . ?
C4 C2 C1 133.0(4) . . ?
C4 C2 C3 106.7(4) . . ?
C1 C2 C3 120.3(4) . . ?
N3 C3 C2 108.5(4) . . ?
N3 C3 C25 132.7(4) . . ?
C2 C3 C25 118.8(4) . . ?
C5 C4 C2 108.0(4) . . ?
C5 C4 S1 114.4(4) . . ?
C2 C4 S1 137.5(4) . . ?
N3 C5 C4 109.9(4) . . ?
N3 C5 C6 137.4(4) . . ?
C4 C5 C6 112.7(4) . . ?
C5 C6 C7 110.8(4) . . ?
C5 C6 Se1 138.8(3) . . ?
C7 C6 Se1 110.3(3) . . ?
C8 C7 C6 117.8(4) . . ?
C8 C7 S1 129.1(3) . . ?
C6 C7 S1 113.1(3) . . ?
C7 C8 C9 113.2(4) . . ?
C7 C8 C57 122.0(4) . . ?
C9 C8 C57 124.7(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 Se1 127.8(3) . . ?
C8 C9 Se1 111.7(3) . . ?
C9 C10 C11 134.2(4) . . ?
C9 C10 H10 112.9 . . ?
C11 C10 H10 112.9 . . ?
C10 C11 C19 126.2(4) . . ?
C10 C11 C12 126.2(4) . . ?
C19 C11 C12 107.5(4) . . ?
O1 C12 C11 127.2(4) . . ?
O1 C12 C13 125.8(4) . . ?
C11 C12 C13 107.0(4) . . ?
C14 C13 C18 123.0(5) . . ?
C14 C13 C12 127.7(4) . . ?
C18 C13 C12 109.3(4) . . ?
C15 C14 C13 116.3(5) . . ?
C15 C14 H14 121.8 . . ?
C13 C14 H14 121.8 . . ?
F1 C15 C14 120.0(5) . . ?
F1 C15 C16 118.3(5) . . ?
C14 C15 C16 121.7(5) . . ?
F2 C16 C15 118.5(5) . . ?
F2 C16 C17 118.8(5) . . ?
C15 C16 C17 122.7(5) . . ?
C18 C17 C16 117.0(5) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C17 C18 C13 119.4(4) . . ?
C17 C18 C19 132.1(4) . . ?
C13 C18 C19 108.5(4) . . ?
C20 C19 C11 128.8(4) . . ?
C20 C19 C18 123.6(4) . . ?
C11 C19 C18 107.6(4) . . ?
C19 C20 C22 123.6(5) . . ?
C19 C20 C21 124.5(5) . . ?
C22 C20 C21 111.9(4) . . ?
N4 C21 C20 176.2(5) . . ?
N5 C22 C20 177.9(6) . . ?
N6 C23 C1 109.9(4) . . ?
N6 C23 C24 130.6(4) . . ?
C1 C23 C24 119.5(4) . . ?
C26 C24 C25 107.2(4) . . ?
C26 C24 C23 132.2(5) . . ?
C25 C24 C23 120.5(4) . . ?
N7 C25 C24 109.1(4) . . ?
N7 C25 C3 131.1(4) . . ?
C24 C25 C3 119.7(4) . . ?
C27 C26 C24 107.7(4) . . ?
C27 C26 S2 113.3(3) . . ?
C24 C26 S2 138.9(4) . . ?
C26 C27 N7 109.7(4) . . ?
C26 C27 C28 113.1(4) . . ?
N7 C27 C28 137.1(4) . . ?
C29 C28 C27 111.0(4) . . ?
C29 C28 Se2 111.4(3) . . ?
C27 C28 Se2 137.4(4) . . ?
C28 C29 C30 117.8(4) . . ?
C28 C29 S2 113.6(3) . . ?
C30 C29 S2 128.5(4) . . ?
C31 C30 C29 112.5(4) . . ?
C31 C30 C75 126.8(4) . . ?
C29 C30 C75 120.6(4) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 Se2 112.1(3) . . ?
C32 C31 Se2 126.7(4) . . ?
C33 C32 C31 133.9(5) . . ?
C33 C32 H32 113.1 . . ?
C31 C32 H32 113.1 . . ?
C32 C33 C34 127.2(4) . . ?
C32 C33 C41 124.9(5) . . ?
C34 C33 C41 107.4(4) . . ?
O2 C34 C33 127.9(5) . . ?
O2 C34 C35 124.4(5) . . ?
C33 C34 C35 107.7(4) . . ?
C36 C35 C40 123.4(5) . . ?
C36 C35 C34 128.1(5) . . ?
C40 C35 C34 108.5(5) . . ?
C35 C36 C37 115.8(6) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 H36 122.1 . . ?
F3 C37 C38 119.3(5) . . ?
F3 C37 C36 119.7(6) . . ?
C38 C37 C36 121.0(6) . . ?
F4 C38 C39 119.6(6) . . ?
F4 C38 C37 117.2(6) . . ?
C39 C38 C37 123.2(5) . . ?
C38 C39 C40 116.3(6) . . ?
C38 C39 H39 121.8 . . ?
C40 C39 H39 121.8 . . ?
C35 C40 C39 120.2(6) . . ?
C35 C40 C41 109.7(4) . . ?
C39 C40 C41 130.1(5) . . ?
C42 C41 C33 127.5(5) . . ?
C42 C41 C40 126.2(5) . . ?
C33 C41 C40 106.3(5) . . ?
C41 C42 C43 123.3(5) . . ?
C41 C42 C44 123.8(6) . . ?
C43 C42 C44 112.8(5) . . ?
N8 C43 C42 178.6(6) . . ?
N9 C44 C42 179.7(10) . . ?
N3 C45 C46 109.0(6) . . ?
N3 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
N3 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C45 C46 C47 113.6(9) . . ?
C45 C46 C51 109.9(7) . . ?
C47 C46 C51 111.0(7) . . ?
C45 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C51 C46 H46 107.3 . . ?
C48 C47 C46 117.1(9) . . ?
C48 C47 H47A 108 . . ?
C46 C47 H47A 108 . . ?
C48 C47 H47B 108 . . ?
C46 C47 H47B 108 . . ?
H47A C47 H47B 107.3 . . ?
C47 C48 C49 112.5(9) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 120.7(11) . . ?
C50 C49 H49A 107.2 . . ?
C48 C49 H49A 107.2 . . ?
C50 C49 H49B 107.2 . . ?
C48 C49 H49B 107.2 . . ?
H49A C49 H49B 106.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C46 115.1(8) . . ?
C52 C51 H51A 108.5 . . ?
C46 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C46 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 110.8(9) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 114.7(10) . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C52 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C55 C54 C53 116.6(12) . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 117.0(14) . . ?
C56 C55 H55A 108 . . ?
C54 C55 H55A 108 . . ?
C56 C55 H55B 108 . . ?
C54 C55 H55B 108 . . ?
H55A C55 H55B 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C145 C146 122.1(14) . . ?
N3 C145 H14A 106.8 . . ?
C146 C145 H14A 106.8 . . ?
N3 C145 H14B 106.8 . . ?
C146 C145 H14B 106.8 . . ?
H14A C145 H14B 106.7 . . ?
C145 C146 C147 114.0(17) . . ?
C145 C146 C151 111.2(14) . . ?
C147 C146 C151 112.2(15) . . ?
C145 C146 H146 106.3 . . ?
C147 C146 H146 106.3 . . ?
C151 C146 H146 106.3 . . ?
C148 C147 C146 114.6(17) . . ?
C148 C147 H14C 108.6 . . ?
C146 C147 H14C 108.6 . . ?
C148 C147 H14D 108.6 . . ?
C146 C147 H14D 108.6 . . ?
H14C C147 H14D 107.6 . . ?
C149 C148 C147 117.1(17) . . ?
C149 C148 H14E 108 . . ?
C147 C148 H14E 108 . . ?
C149 C148 H14F 108 . . ?
C147 C148 H14F 108 . . ?
H14E C148 H14F 107.3 . . ?
C148 C149 C150 123(2) . . ?
C148 C149 H14G 106.5 . . ?
C150 C149 H14G 106.5 . . ?
C148 C149 H14H 106.5 . . ?
C150 C149 H14H 106.5 . . ?
H14G C149 H14H 106.5 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C146 119.0(16) . . ?
C152 C151 H15D 107.6 . . ?
C146 C151 H15D 107.6 . . ?
C152 C151 H15E 107.6 . . ?
C146 C151 H15E 107.6 . . ?
H15D C151 H15E 107 . . ?
C151 C152 C153 116.4(18) . . ?
C151 C152 H15F 108.2 . . ?
C153 C152 H15F 108.2 . . ?
C151 C152 H15G 108.2 . . ?
C153 C152 H15G 108.2 . . ?
H15F C152 H15G 107.3 . . ?
C154 C153 C152 115.5(18) . . ?
C154 C153 H15H 108.4 . . ?
C152 C153 H15H 108.4 . . ?
C154 C153 H15I 108.4 . . ?
C152 C153 H15I 108.4 . . ?
H15H C153 H15I 107.5 . . ?
C155 C154 C153 139(3) . . ?
C155 C154 H15J 102.5 . . ?
C153 C154 H15J 102.5 . . ?
C155 C154 H15K 102.5 . . ?
C153 C154 H15K 102.5 . . ?
H15J C154 H15K 104.9 . . ?
C154 C155 C156 130(3) . . ?
C154 C155 H15L 104.7 . . ?
C156 C155 H15L 104.7 . . ?
C154 C155 H15M 104.7 . . ?
C156 C155 H15M 104.7 . . ?
H15L C155 H15M 105.7 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C8 C57 C58 114.6(4) . . ?
C8 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C8 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 C57 114.6(4) . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 115.1(4) . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 C59 113.6(5) . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 114.9(7) . . ?
C62 C61 H61A 108.5 . . ?
C60 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C60 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 C64 113.8(4) . . ?
N7 C63 H63A 108.8 . . ?
C64 C63 H63A 108.8 . . ?
N7 C63 H63B 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 C63 113.2(4) . . ?
C65 C64 C69 111.5(4) . . ?
C63 C64 C69 111.0(4) . . ?
C65 C64 H64 106.9 . . ?
C63 C64 H64 106.9 . . ?
C69 C64 H64 106.9 . . ?
C66 C65 C64 119.4(5) . . ?
C66 C65 H65A 107.5 . . ?
C64 C65 H65A 107.5 . . ?
C66 C65 H65B 107.5 . . ?
C64 C65 H65B 107.5 . . ?
H65A C65 H65B 107 . . ?
C65 C66 C67 117.5(6) . . ?
C65 C66 H66A 107.9 . . ?
C67 C66 H66A 107.9 . . ?
C65 C66 H66B 107.9 . . ?
C67 C66 H66B 107.9 . . ?
H66A C66 H66B 107.2 . . ?
C66 C67 C68 116.6(7) . . ?
C66 C67 H67A 108.1 . . ?
C68 C67 H67A 108.1 . . ?
C66 C67 H67B 108.1 . . ?
C68 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C64 117.2(4) . . ?
C70 C69 H69A 108 . . ?
C64 C69 H69A 108 . . ?
C70 C69 H69B 108 . . ?
C64 C69 H69B 108 . . ?
H69A C69 H69B 107.2 . . ?
C69 C70 C71 112.0(4) . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 114.4(5) . . ?
C72 C71 H71A 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C73 C72 C71 112.8(6) . . ?
C73 C72 H72A 109 . . ?
C71 C72 H72A 109 . . ?
C73 C72 H72B 109 . . ?
C71 C72 H72B 109 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 113.5(9) . . ?
C72 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C30 C75 C76 112.8(4) . . ?
C30 C75 H75A 109 . . ?
C76 C75 H75A 109 . . ?
C30 C75 H75B 109 . . ?
C76 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
C77 C76 C75 113.1(5) . . ?
C77 C76 H76A 109 . . ?
C75 C76 H76A 109 . . ?
C77 C76 H76B 109 . . ?
C75 C76 H76B 109 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C76 113.2(7) . . ?
C78 C77 H77A 108.9 . . ?
C76 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.8 . . ?
C79 C78 C77 113.9(8) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
C78 C79 C80 114.9(9) . . ?
C78 C79 H79A 108.5 . . ?
C80 C79 H79A 108.5 . . ?
C78 C79 H79B 108.5 . . ?
C80 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C182 C181 N1 115(2) . . ?
C182 C181 H81A 108.5 . . ?
N1 C181 H81A 108.5 . . ?
C182 C181 H81B 108.5 . . ?
N1 C181 H81B 108.5 . . ?
H81A C181 H81B 107.5 . . ?
C181 C182 C183 112.5(7) . . ?
C181 C182 H82A 109.1 . . ?
C183 C182 H82A 109.1 . . ?
C181 C182 H82B 109.1 . . ?
C183 C182 H82B 109.1 . . ?
H82A C182 H82B 107.8 . . ?
C184 C183 C182 114.2(8) . . ?
C184 C183 H83A 108.7 . . ?
C182 C183 H83A 108.7 . . ?
C184 C183 H83B 108.7 . . ?
C182 C183 H83B 108.7 . . ?
H83A C183 H83B 107.6 . . ?
C185 C184 C183 111.7(9) . . ?
C185 C184 H84A 109.3 . . ?
C183 C184 H84A 109.3 . . ?
C185 C184 H84B 109.3 . . ?
C183 C184 H84B 109.3 . . ?
H84A C184 H84B 107.9 . . ?
C184 C185 H85A 109.5 . . ?
C184 C185 H85B 109.5 . . ?
H85A C185 H85B 109.5 . . ?
C184 C185 H85C 109.5 . . ?
H85A C185 H85C 109.5 . . ?
H85B C185 H85C 109.5 . . ?
N1 C81 C82 111.6(9) . . ?
N1 C81 H18A 109.3 . . ?
C82 C81 H18A 109.3 . . ?
N1 C81 H18B 109.3 . . ?
C82 C81 H18B 109.3 . . ?
H18A C81 H18B 108 . . ?
C81 C82 C83 112.3(6) . . ?
C81 C82 H18C 109.1 . . ?
C83 C82 H18C 109.1 . . ?
C81 C82 H18D 109.1 . . ?
C83 C82 H18D 109.1 . . ?
H18C C82 H18D 107.9 . . ?
C84 C83 C82 114.0(7) . . ?
C84 C83 H18E 108.7 . . ?
C82 C83 H18E 108.7 . . ?
C84 C83 H18F 108.7 . . ?
C82 C83 H18F 108.7 . . ?
H18E C83 H18F 107.6 . . ?
C85 C84 C83 111.7(8) . . ?
C85 C84 H18G 109.3 . . ?
C83 C84 H18G 109.3 . . ?
C85 C84 H18H 109.3 . . ?
C83 C84 H18H 109.3 . . ?
H18G C84 H18H 107.9 . . ?
C84 C85 H18I 109.5 . . ?
C84 C85 H18J 109.5 . . ?
H18I C85 H18J 109.5 . . ?
C84 C85 H18K 109.5 . . ?
H18I C85 H18K 109.5 . . ?
H18J C85 H18K 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O3 C87 C88 123.6(11) . . ?
O3 C87 C86 122.5(9) . . ?
C88 C87 C86 113.8(9) . . ?
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 . . ?
N2 N1 N6 117.7(4) . . ?
N2 N1 C81 119.4(7) . . ?
N6 N1 C81 122.8(7) . . ?
N2 N1 C181 126.6(16) . . ?
N6 N1 C181 115.7(16) . . ?
N1 N2 C1 102.8(4) . . ?
C5 N3 C3 106.9(4) . . ?
C5 N3 C145 127.0(11) . . ?
C3 N3 C145 122.0(11) . . ?
C5 N3 C45 117.0(5) . . ?
C3 N3 C45 131.0(5) . . ?
N1 N6 C23 101.2(4) . . ?
C27 N7 C25 106.2(4) . . ?
C27 N7 C63 119.4(4) . . ?
C25 N7 C63 127.8(4) . . ?
C4 S1 C7 89.0(2) . . ?
C26 S2 C29 89.0(2) . . ?
C6 Se1 C9 87.0(2) . . ?
C28 Se2 C31 86.2(2) . . ?



# END of CIF
####################################################################### 
# 
# 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_mBzS-4F
_database_code_depnum_ccdc_archive 'CCDC 2096624'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;University of Washington
United States of America
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;



# start Validation Reply Form
_vrf_RINTA01_mBzS-4F             
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.192 Report
RESPONSE: see below
;
_vrf_THETM01_mBzS-4F             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: It made no sense collecting to
higher angles, see also explenation given below.
;
_vrf_PLAT020_mBzS-4F             
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.56 Ang-1
RESPONSE: see below
;
_vrf_PLAT023_mBzS-4F             
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.56 Ang-1
RESPONSE: It made no sense collecting to
higher angles, see also explenation given below.
;
_vrf_PLAT026_mBzS-4F             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 32% Check
RESPONSE: large thermal motion in long alkane chains 
affects X-ray diffraction. 
Those long chains are often disordered. 
The structure is intrinsically ?hot?, 
in which case diffuse scattering ?swallows? diffraction peaks 
at lower Bragg angles than usual despite measuring at 100K.
;
_vrf_PLAT220_mBzS-4F             
;
PROBLEM: NonSolvent Resd 3 C Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: Long alkane chains show larger
displacements at larger distance
from the backbone.
;
_vrf_PLAT341_mBzS-4F             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0215 Ang.
RESPONSE: All reasons given above cause low 
bond precision.
;

# end Validation Reply Form

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#



_audit_creation_date             2021-04-20T11:07:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C81 H85 F4 N9 O2 S2 Se2'
_chemical_formula_sum            'C81 H85 F4 N9 O2 S2 Se2'
_chemical_formula_weight         1514.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.938(1)
_cell_length_b                   52.166(2)
_cell_length_c                   31.942(1)
_cell_angle_alpha                90.000
_cell_angle_beta                 99.927(3)
_cell_angle_gamma                90.000
_cell_volume                     22877(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6279
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      16.53
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9432

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.979

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.050115
_diffrn_orient_matrix_ub_12      0.006742
_diffrn_orient_matrix_ub_13      0.016102
_diffrn_orient_matrix_ub_21      -0.021194
_diffrn_orient_matrix_ub_22      -0.017924
_diffrn_orient_matrix_ub_23      0.004752
_diffrn_orient_matrix_ub_31      0.048423
_diffrn_orient_matrix_ub_32      -0.000867
_diffrn_orient_matrix_ub_33      0.026986
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1923
_diffrn_reflns_av_unetI/netI     0.2763
_diffrn_reflns_number            65010
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.294
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        23.257
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             32824
_reflns_number_gt                10439
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         32824
_refine_ls_number_parameters     2680
_refine_ls_number_restraints     4511
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.3045
_refine_ls_R_factor_gt           0.1209
_refine_ls_wR_factor_ref         0.3277
_refine_ls_wR_factor_gt          0.2666
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.7
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N2 N 0.9008(8) 0.3561(2) 0.8155(3) 0.077(3) Uani 1 1 d D U . . .
N3 N 0.8640(8) 0.2748(2) 0.7450(3) 0.074(3) Uani 1 1 d D U . . .
N4 N 1.0204(10) 0.1998(3) 1.0126(4) 0.102(4) Uani 1 1 d D U . . .
N5 N 0.9927(11) 0.1207(3) 1.0371(5) 0.142(6) Uani 1 1 d D U . . .
O1 O 0.8610(7) 0.1643(2) 0.8263(3) 0.093(3) Uani 1 1 d D U . . .
F1 F 0.8258(9) 0.0625(2) 0.8417(4) 0.166(4) Uani 1 1 d D U . . .
F2 F 0.8835(9) 0.0568(2) 0.9250(4) 0.166(4) Uani 1 1 d D U . . .
S1 S 0.9348(3) 0.29273(8) 0.86338(11) 0.0803(12) Uani 1 1 d D U . . .
Se1 Se 0.88046(10) 0.21491(3) 0.81631(5) 0.0755(5) Uani 1 1 d D U . . .
C2 C 0.8888(10) 0.3408(2) 0.7812(4) 0.076(3) Uani 1 1 d D U . . .
C3 C 0.8901(10) 0.3139(2) 0.7782(4) 0.074(3) Uani 1 1 d D U . . .
C4 C 0.8667(9) 0.3011(2) 0.7380(4) 0.069(3) Uani 1 1 d D U . . .
C5 C 0.9054(10) 0.2949(2) 0.8085(3) 0.070(3) Uani 1 1 d D U . . .
C6 C 0.8864(9) 0.2709(2) 0.7890(3) 0.069(3) Uani 1 1 d D U . . .
C7 C 0.8951(9) 0.2501(2) 0.8174(3) 0.069(3) Uani 1 1 d D U . . .
C8 C 0.9215(9) 0.2598(2) 0.8598(3) 0.074(3) Uani 1 1 d D U . . .
C9 C 0.9358(10) 0.2408(2) 0.8910(4) 0.081(3) Uani 1 1 d D U . . .
C10 C 0.9183(10) 0.2157(2) 0.8765(3) 0.076(3) Uani 1 1 d D U . . .
C11 C 0.9302(9) 0.1950(2) 0.9049(4) 0.075(3) Uani 1 1 d D U . . .
H11 H 0.95276 0.200299 0.933406 0.09 Uiso 1 1 calc R U . . .
C12 C 0.9170(10) 0.1692(2) 0.9014(4) 0.080(3) Uani 1 1 d D U . . .
C13 C 0.8827(11) 0.1555(3) 0.8626(4) 0.090(4) Uani 1 1 d D U . . .
C14 C 0.8787(11) 0.1279(2) 0.8742(4) 0.094(4) Uani 1 1 d D U . . .
C15 C 0.8498(12) 0.1075(3) 0.8474(5) 0.116(4) Uani 1 1 d D U . . .
H15 H 0.827822 0.109985 0.817841 0.139 Uiso 1 1 calc R U . . .
C16 C 0.8543(14) 0.0827(3) 0.8659(5) 0.126(5) Uani 1 1 d D U . . .
C17 C 0.8847(14) 0.0813(3) 0.9087(5) 0.122(4) Uani 1 1 d D U . . .
C18 C 0.9105(12) 0.1009(3) 0.9356(5) 0.115(4) Uani 1 1 d D U . . .
H18 H 0.92813 0.098396 0.965392 0.138 Uiso 1 1 calc R U . . .
C19 C 0.9097(12) 0.1257(3) 0.9170(4) 0.101(4) Uani 1 1 d D U . . .
C20 C 0.9339(11) 0.1505(2) 0.9365(4) 0.091(3) Uani 1 1 d D U . . .
C21 C 0.9662(11) 0.1558(3) 0.9786(4) 0.089(4) Uani 1 1 d D U . . .
C22 C 0.9980(11) 0.1802(3) 0.9976(5) 0.081(4) Uani 1 1 d D U . . .
C23 C 0.9816(13) 0.1356(3) 1.0101(5) 0.106(5) Uani 1 1 d D U . . .
C24 C 0.9658(9) 0.2488(3) 0.9373(4) 0.090(4) Uani 1 1 d D U . . .
H24A H 0.993398 0.266331 0.938088 0.108 Uiso 1 1 calc R U . . .
H24B H 1.017851 0.237169 0.951053 0.108 Uiso 1 1 calc R U . . .
C25 C 0.8807(11) 0.2486(3) 0.9636(5) 0.111(5) Uani 1 1 d D U . . .
H25A H 0.849038 0.231503 0.961293 0.133 Uiso 1 1 calc R U . . .
H25B H 0.906994 0.251815 0.993924 0.133 Uiso 1 1 calc R U . . .
C26 C 0.8112(13) 0.2676(4) 0.9481(6) 0.163(7) Uani 1 1 d D U . . .
H26A H 0.796457 0.266331 0.916732 0.195 Uiso 1 1 calc R U . . .
H26B H 0.841055 0.284655 0.955211 0.195 Uiso 1 1 calc R U . . .
C27 C 0.7090(13) 0.2663(5) 0.9662(6) 0.182(7) Uani 1 1 d D U . . .
H27A H 0.662049 0.278697 0.950553 0.218 Uiso 1 1 calc R U . . .
H27B H 0.680801 0.248945 0.961732 0.218 Uiso 1 1 calc R U . . .
C28 C 0.7264(16) 0.2726(5) 1.0119(7) 0.212(9) Uani 1 1 d D U . . .
H28A H 0.752275 0.290259 1.015458 0.254 Uiso 1 1 calc R U . . .
H28B H 0.777538 0.26093 1.026497 0.254 Uiso 1 1 calc R U . . .
C29 C 0.6358(16) 0.2706(4) 1.0347(7) 0.194(9) Uani 1 1 d D U . . .
H29A H 0.655111 0.275119 1.06472 0.291 Uiso 1 1 calc R U . . .
H29B H 0.585196 0.282478 1.021216 0.291 Uiso 1 1 calc R U . . .
H29C H 0.610532 0.253064 1.032288 0.291 Uiso 1 1 calc R U . . .
C30 C 0.8323(10) 0.2522(2) 0.7192(4) 0.098(4) Uani 1 1 d D U . . .
H30A H 0.867054 0.237121 0.733398 0.117 Uiso 1 1 calc R U . . .
H30B H 0.854366 0.254236 0.691516 0.117 Uiso 1 1 calc DR U . . .
C31 C 0.7262(11) 0.2459(3) 0.7103(7) 0.167(5) Uani 1 1 d D U . . .
H31 H 0.72304 0.238908 0.739174 0.2 Uiso 1 1 calc R U . . .
C32 C 0.6542(12) 0.2641(3) 0.7103(7) 0.154(6) Uani 1 1 d D U . . .
H32A H 0.658814 0.274859 0.685134 0.185 Uiso 1 1 calc R U . . .
H32B H 0.679207 0.275026 0.735197 0.185 Uiso 1 1 calc R U . . .
C33 C 0.5495(12) 0.2626(4) 0.7106(7) 0.161(7) Uani 1 1 d D U . . .
H33A H 0.519741 0.270904 0.683581 0.194 Uiso 1 1 calc R U . . .
H33B H 0.534687 0.244097 0.706455 0.194 Uiso 1 1 calc R U . . .
C34 C 0.4890(17) 0.2706(6) 0.7400(8) 0.237(9) Uani 1 1 d D U . . .
H34A H 0.523304 0.284996 0.756304 0.284 Uiso 1 1 calc R U . . .
H34B H 0.488698 0.256279 0.760347 0.284 Uiso 1 1 calc R U . . .
C35 C 0.3861(15) 0.2787(4) 0.7274(8) 0.243(11) Uani 1 1 d D U . . .
H35A H 0.359363 0.283357 0.752816 0.364 Uiso 1 1 calc R U . . .
H35B H 0.382922 0.293627 0.708477 0.364 Uiso 1 1 calc R U . . .
H35C H 0.348001 0.264648 0.712557 0.364 Uiso 1 1 calc DR U . . .
C36 C 0.6975(14) 0.2195(3) 0.6850(6) 0.156(6) Uani 1 1 d D U . . .
H36A H 0.627061 0.216207 0.683585 0.187 Uiso 1 1 calc R U . . .
H36B H 0.710065 0.221212 0.655567 0.187 Uiso 1 1 calc R U . . .
C37 C 0.7530(16) 0.1979(3) 0.7056(7) 0.182(7) Uani 1 1 d D U . . .
H37A H 0.751445 0.198266 0.736462 0.218 Uiso 1 1 calc R U . . .
H37B H 0.821703 0.199362 0.701717 0.218 Uiso 1 1 calc R U . . .
C38 C 0.7070(15) 0.1705(3) 0.6853(6) 0.169(6) Uani 1 1 d D U . . .
H38A H 0.639335 0.167969 0.689992 0.203 Uiso 1 1 calc R U . . .
H38B H 0.708925 0.16931 0.654469 0.203 Uiso 1 1 calc R U . . .
C39 C 0.7807(17) 0.1505(4) 0.7123(8) 0.199(7) Uani 1 1 d D U . . .
H39A H 0.84435 0.151605 0.702595 0.239 Uiso 1 1 calc R U . . .
H39B H 0.791075 0.155703 0.742521 0.239 Uiso 1 1 calc R U . . .
C40 C 0.7489(18) 0.1240(4) 0.7093(9) 0.234(8) Uani 1 1 d D U . . .
H40A H 0.708194 0.120935 0.681179 0.281 Uiso 1 1 calc R U . . .
H40B H 0.708626 0.120509 0.731383 0.281 Uiso 1 1 calc R U . . .
C41 C 0.843(2) 0.1045(5) 0.7158(12) 0.358(15) Uani 1 1 d D U . . .
H41A H 0.820135 0.08673 0.713738 0.537 Uiso 1 1 calc R U . . .
H41B H 0.882313 0.107827 0.693741 0.537 Uiso 1 1 calc R U . . .
H41C H 0.882745 0.107401 0.743869 0.537 Uiso 1 1 calc R U . . .
C1 C 0.8834(11) 0.4017(3) 0.8242(4) 0.101(5) Uani 1 1 d D U . . .
H1A H 0.92813 0.399157 0.85108 0.152 Uiso 1 1 calc R U . . .
H1B H 0.817379 0.404621 0.829924 0.152 Uiso 1 1 calc R U . . .
H1C H 0.904228 0.416677 0.809458 0.152 Uiso 1 1 calc R U . . .
N1 N 0.8839(8) 0.3790(2) 0.7975(3) 0.076(3) Uani 1 1 d D U . . .
N6 N 0.8601(8) 0.3807(2) 0.7554(3) 0.077(3) Uani 1 1 d D U . . .
N7 N 0.8377(7) 0.31064(19) 0.6562(3) 0.067(2) Uani 1 1 d D U . . .
N8 N 0.6407(11) 0.4240(3) 0.4293(4) 0.114(5) Uani 1 1 d D U . . .
N9 N 0.5716(11) 0.3970(3) 0.3034(4) 0.129(6) Uani 1 1 d D U . . .
O2 O 0.7302(7) 0.30708(19) 0.4642(3) 0.086(3) Uani 1 1 d D U . . .
F3 F 0.6280(6) 0.26441(18) 0.3124(3) 0.105(3) Uani 1 1 d D U . . .
F4 F 0.5714(6) 0.30520(18) 0.2652(3) 0.115(3) Uani 1 1 d D U . . .
S2 S 0.7966(3) 0.38336(8) 0.63880(12) 0.0781(12) Uani 1 1 d D U . . .
Se2 Se 0.77189(10) 0.32555(3) 0.53966(5) 0.0753(5) Uani 1 1 d D U . . .
C42 C 0.8619(10) 0.3559(3) 0.7452(4) 0.069(3) Uani 1 1 d D U . . .
C43 C 0.8474(10) 0.3441(2) 0.7045(3) 0.074(3) Uani 1 1 d D U . . .
C44 C 0.8521(10) 0.3166(2) 0.7007(3) 0.073(3) Uani 1 1 d D U . . .
C45 C 0.8245(9) 0.3540(2) 0.6634(3) 0.071(3) Uani 1 1 d D U . . .
C46 C 0.8192(9) 0.3335(2) 0.6351(3) 0.068(3) Uani 1 1 d D U . . .
C47 C 0.7951(9) 0.3415(2) 0.5923(3) 0.066(3) Uani 1 1 d D U . . .
C48 C 0.7794(9) 0.3682(2) 0.5895(3) 0.071(3) Uani 1 1 d D U . . .
C49 C 0.7468(10) 0.3776(2) 0.5486(4) 0.087(3) Uani 1 1 d D U . . .
C50 C 0.7379(9) 0.3588(2) 0.5171(3) 0.074(3) Uani 1 1 d D U . . .
C51 C 0.7017(9) 0.3650(3) 0.4741(3) 0.076(3) Uani 1 1 d D U . . .
H51 H 0.684535 0.382471 0.469409 0.092 Uiso 1 1 calc R U . . .
C52 C 0.6867(9) 0.3499(2) 0.4374(4) 0.071(3) Uani 1 1 d D U . . .
C53 C 0.7008(10) 0.3225(2) 0.4357(4) 0.076(3) Uani 1 1 d D U . . .
C54 C 0.6698(9) 0.3148(2) 0.3904(4) 0.071(3) Uani 1 1 d D U . . .
C55 C 0.6652(10) 0.2906(3) 0.3741(4) 0.086(4) Uani 1 1 d D U . . .
H55 H 0.682628 0.276182 0.391997 0.103 Uiso 1 1 calc R U . . .
C56 C 0.6336(11) 0.2875(3) 0.3298(4) 0.090(4) Uani 1 1 d D U . . .
C57 C 0.6040(11) 0.3092(3) 0.3077(4) 0.089(4) Uani 1 1 d D U . . .
C58 C 0.6056(10) 0.3332(3) 0.3229(4) 0.088(4) Uani 1 1 d D U . . .
H58 H 0.585263 0.347463 0.305015 0.105 Uiso 1 1 calc R U . . .
C59 C 0.6395(9) 0.3362(2) 0.3675(4) 0.069(3) Uani 1 1 d D U . . .
C60 C 0.6493(9) 0.3589(2) 0.3945(4) 0.071(3) Uani 1 1 d D U . . .
C61 C 0.6289(11) 0.3834(3) 0.3825(4) 0.086(4) Uani 1 1 d D U . . .
C62 C 0.6362(12) 0.4057(3) 0.4095(5) 0.093(5) Uani 1 1 d D U . . .
C63 C 0.5963(12) 0.3898(3) 0.3381(5) 0.100(5) Uani 1 1 d D U . . .
C64 C 0.7214(10) 0.4058(2) 0.5423(5) 0.100(4) Uani 1 1 d D U . . .
H64A H 0.686526 0.411493 0.565183 0.12 Uiso 1 1 calc R U . . .
H64B H 0.676696 0.408 0.514883 0.12 Uiso 1 1 calc R U . . .
C65 C 0.8122(12) 0.4233(3) 0.5425(7) 0.140(6) Uani 1 1 d D U . . .
H65A H 0.857579 0.421372 0.569832 0.169 Uiso 1 1 calc R U . . .
H65B H 0.846864 0.41817 0.519265 0.169 Uiso 1 1 calc R U . . .
C66 C 0.7805(13) 0.4496(3) 0.5369(7) 0.160(6) Uani 1 1 d D U . . .
H66A H 0.738576 0.453903 0.557947 0.192 Uiso 1 1 calc R U . . .
H66B H 0.741523 0.451826 0.508132 0.192 Uiso 1 1 calc R U . . .
C67 C 0.8722(13) 0.4687(3) 0.5427(7) 0.194(7) Uani 1 1 d D U . . .
H67A H 0.910343 0.4664 0.571567 0.232 Uiso 1 1 calc R U . . .
H67B H 0.914636 0.46388 0.52207 0.232 Uiso 1 1 calc R U . . .
C68 C 0.8450(16) 0.4973(4) 0.5363(9) 0.215(8) Uani 1 1 d D U . . .
H68A H 0.795422 0.501759 0.553902 0.257 Uiso 1 1 calc R U . . .
H68B H 0.816223 0.500357 0.50618 0.257 Uiso 1 1 calc R U . . .
C69 C 0.937(2) 0.5151(5) 0.5490(10) 0.296(13) Uani 1 1 d D U . . .
H69A H 0.917256 0.533081 0.544682 0.444 Uiso 1 1 calc R U . . .
H69B H 0.964724 0.512338 0.579014 0.444 Uiso 1 1 calc R U . . .
H69C H 0.985507 0.510937 0.531332 0.444 Uiso 1 1 calc R U . . .
C70 C 0.8578(9) 0.2884(2) 0.6317(4) 0.085(3) Uani 1 1 d D U . . .
H70A H 0.835967 0.291941 0.601108 0.102 Uiso 1 1 calc R U . . .
H70B H 0.820244 0.273588 0.639514 0.102 Uiso 1 1 calc DR U . . .
C71 C 0.9676(9) 0.2815(3) 0.6395(5) 0.098(4) Uani 1 1 d D U . . .
H71 H 0.988556 0.276153 0.669742 0.117 Uiso 1 1 calc R U . . .
C72 C 1.0253(10) 0.3038(3) 0.6303(5) 0.110(4) Uani 1 1 d D U . . .
H72A H 1.014594 0.317629 0.650234 0.132 Uiso 1 1 calc R U . . .
H72B H 0.997661 0.309847 0.601347 0.132 Uiso 1 1 calc R U . . .
C73 C 1.1345(10) 0.3011(3) 0.6325(5) 0.109(5) Uani 1 1 d D U . . .
H73A H 1.163324 0.295157 0.66141 0.131 Uiso 1 1 calc R U . . .
H73B H 1.146386 0.287571 0.612266 0.131 Uiso 1 1 calc R U . . .
C74 C 1.1856(11) 0.3245(3) 0.6231(6) 0.129(6) Uani 1 1 d D U . . .
H74A H 1.177985 0.337239 0.645347 0.155 Uiso 1 1 calc R U . . .
H74B H 1.15015 0.331409 0.595903 0.155 Uiso 1 1 calc R U . . .
C75 C 1.2902(13) 0.3240(4) 0.6198(7) 0.192(9) Uani 1 1 d D U . . .
H75A H 1.31146 0.341247 0.613432 0.288 Uiso 1 1 calc R U . . .
H75B H 1.328247 0.318111 0.646794 0.288 Uiso 1 1 calc R U . . .
H75C H 1.30022 0.31224 0.597008 0.288 Uiso 1 1 calc R U . . .
C76 C 0.9816(12) 0.2580(3) 0.6087(5) 0.120(5) Uani 1 1 d D U . . .
H76A H 0.957735 0.263176 0.578845 0.144 Uiso 1 1 calc R U . . .
H76B H 1.051859 0.254052 0.611452 0.144 Uiso 1 1 calc R U . . .
C77 C 0.9291(13) 0.2348(3) 0.6183(5) 0.127(5) Uani 1 1 d D U . . .
H77A H 0.858154 0.238175 0.613013 0.153 Uiso 1 1 calc R U . . .
H77B H 0.948967 0.230301 0.648687 0.153 Uiso 1 1 calc R U . . .
C78 C 0.9535(15) 0.2113(3) 0.5888(6) 0.150(6) Uani 1 1 d D U . . .
H78A H 0.929487 0.215049 0.558446 0.181 Uiso 1 1 calc R U . . .
H78B H 1.024694 0.208311 0.592804 0.181 Uiso 1 1 calc R U . . .
C79 C 0.8992(17) 0.1865(4) 0.6035(7) 0.185(7) Uani 1 1 d D U . . .
H79A H 0.936378 0.18025 0.630808 0.222 Uiso 1 1 calc R U . . .
H79B H 0.833829 0.191715 0.608569 0.222 Uiso 1 1 calc R U . . .
C80 C 0.8885(15) 0.1658(4) 0.5731(7) 0.224(8) Uani 1 1 d D U . . .
H80A H 0.952526 0.162241 0.564973 0.269 Uiso 1 1 calc R U . . .
H80B H 0.843429 0.171274 0.547222 0.269 Uiso 1 1 calc R U . . .
C81 C 0.846(3) 0.1389(5) 0.5917(11) 0.322(14) Uani 1 1 d D U . . .
H81A H 0.840228 0.125602 0.569819 0.483 Uiso 1 1 calc R U . . .
H81B H 0.891034 0.133209 0.616987 0.483 Uiso 1 1 calc R U . . .
H81C H 0.781881 0.142246 0.599228 0.483 Uiso 1 1 calc R U . . .
C82 C 0.6723(12) 0.3136(3) 0.8188(5) 0.109(5) Uani 1 1 d D U . . .
H82A H 0.679204 0.297822 0.802977 0.164 Uiso 1 1 calc R U . . .
H82B H 0.61749 0.311852 0.834133 0.164 Uiso 1 1 calc R U . . .
H82C H 0.732275 0.316718 0.839179 0.164 Uiso 1 1 calc R U . . .
N10 N 0.6543(9) 0.3352(2) 0.7892(4) 0.092(3) Uani 1 1 d D U . . .
N11 N 0.6384(8) 0.3317(2) 0.7475(4) 0.086(3) Uani 1 1 d D U . . .
N12 N 0.5461(10) 0.3968(2) 0.6415(4) 0.107(3) Uani 1 1 d D U . . .
N13 N 0.4750(10) 0.2670(3) 0.4360(4) 0.102(4) Uani 1 1 d D U . . .
N14 N 0.3805(10) 0.2803(3) 0.3050(4) 0.120(5) Uani 1 1 d D U . . .
O3 O 0.4149(7) 0.3857(2) 0.4431(3) 0.103(3) Uani 1 1 d D U . . .
F5 F 0.2885(8) 0.4104(2) 0.2820(3) 0.144(4) Uani 1 1 d D U . . .
F6 F 0.2827(8) 0.3642(2) 0.2454(3) 0.139(4) Uani 1 1 d D U . . .
S3 S 0.5747(3) 0.32354(8) 0.63130(13) 0.0886(12) Uani 1 1 d D U . . .
Se3 Se 0.47509(11) 0.37489(4) 0.52579(6) 0.0934(6) Uani 1 1 d D U . . .
C83 C 0.6225(11) 0.3560(3) 0.7338(4) 0.084(3) Uani 1 1 d D U . . .
C84 C 0.5949(10) 0.3658(2) 0.6921(4) 0.082(3) Uani 1 1 d D U . . .
C85 C 0.5795(11) 0.3928(2) 0.6846(4) 0.088(3) Uani 1 1 d D U . . .
C86 C 0.5749(11) 0.3542(2) 0.6524(4) 0.088(3) Uani 1 1 d D U . . .
C87 C 0.5447(10) 0.3730(2) 0.6220(4) 0.088(3) Uani 1 1 d D U . . .
C88 C 0.5187(10) 0.3630(2) 0.5802(3) 0.090(3) Uani 1 1 d D U . . .
C89 C 0.5338(9) 0.3358(2) 0.5814(3) 0.082(3) Uani 1 1 d D U . . .
C90 C 0.5140(10) 0.3236(2) 0.5421(4) 0.090(3) Uani 1 1 d D U . . .
C91 C 0.4815(11) 0.3398(2) 0.5080(4) 0.093(3) Uani 1 1 d D U . . .
C92 C 0.4596(10) 0.3301(3) 0.4663(4) 0.087(3) Uani 1 1 d D U . . .
H92 H 0.469757 0.312166 0.464972 0.105 Uiso 1 1 calc R U . . .
C93 C 0.4266(11) 0.3409(3) 0.4268(4) 0.089(3) Uani 1 1 d D U . . .
C94 C 0.4086(11) 0.3675(3) 0.4180(4) 0.087(4) Uani 1 1 d D U . . .
C95 C 0.3755(10) 0.3702(3) 0.3716(4) 0.088(3) Uani 1 1 d D U . . .
C96 C 0.3463(11) 0.3919(3) 0.3496(4) 0.100(4) Uani 1 1 d D U . . .
H96 H 0.345544 0.407928 0.363635 0.12 Uiso 1 1 calc R U . . .
C97 C 0.3170(13) 0.3899(3) 0.3049(5) 0.112(4) Uani 1 1 d D U . . .
C98 C 0.3182(12) 0.3655(3) 0.2881(4) 0.107(4) Uani 1 1 d D U . . .
C99 C 0.3459(11) 0.3435(3) 0.3096(4) 0.097(4) Uani 1 1 d D U . . .
H99 H 0.343561 0.327357 0.295758 0.117 Uiso 1 1 calc R U . . .
C100 C 0.3784(11) 0.3462(3) 0.3539(4) 0.090(4) Uani 1 1 d D U . . .
C101 C 0.4081(10) 0.3269(2) 0.3862(4) 0.085(3) Uani 1 1 d D U . . .
C102 C 0.4147(11) 0.3013(3) 0.3801(4) 0.088(4) Uani 1 1 d D U . . .
C103 C 0.4484(12) 0.2827(3) 0.4121(5) 0.087(4) Uani 1 1 d D U . . .
C104 C 0.3949(12) 0.2907(3) 0.3374(5) 0.094(5) Uani 1 1 d D U . . .
C105 C 0.5261(11) 0.2946(2) 0.5398(5) 0.109(4) Uani 1 1 d D U . . .
H10A H 0.589147 0.289982 0.557483 0.131 Uiso 1 1 calc R U . . .
H10B H 0.530129 0.290058 0.510044 0.131 Uiso 1 1 calc R U . . .
C106 C 0.4449(11) 0.2778(3) 0.5542(6) 0.130(5) Uani 1 1 d D U . . .
H10C H 0.457956 0.2594 0.550227 0.156 Uiso 1 1 calc R U . . .
H10D H 0.442186 0.280887 0.584518 0.156 Uiso 1 1 calc R U . . .
C107 C 0.3558(11) 0.2852(4) 0.5282(6) 0.148(6) Uani 1 1 d D U . . .
H10E H 0.361168 0.283287 0.49783 0.177 Uiso 1 1 calc R U . . .
H10F H 0.342066 0.303464 0.533375 0.177 Uiso 1 1 calc R U . . .
C108 C 0.2670(13) 0.2674(4) 0.5390(6) 0.156(6) Uani 1 1 d D U . . .
H10G H 0.280978 0.262692 0.569448 0.187 Uiso 1 1 calc R U . . .
H10H H 0.206183 0.277591 0.534196 0.187 Uiso 1 1 calc R U . . .
C109 C 0.2508(13) 0.2434(3) 0.5131(6) 0.139(6) Uani 1 1 d D U . . .
H10I H 0.310561 0.232813 0.518658 0.167 Uiso 1 1 calc R U . . .
H10J H 0.238579 0.247972 0.482602 0.167 Uiso 1 1 calc R U . . .
C110 C 0.1640(12) 0.2274(3) 0.5232(5) 0.131(6) Uani 1 1 d D U . . .
H11A H 0.156437 0.211956 0.505493 0.196 Uiso 1 1 calc R U . . .
H11B H 0.176235 0.222501 0.553254 0.196 Uiso 1 1 calc R U . . .
H11C H 0.104237 0.237664 0.51719 0.196 Uiso 1 1 calc R U . . .
C111 C 0.4854(12) 0.4165(3) 0.6178(5) 0.158(5) Uani 1 1 d D U . . .
H11D H 0.494495 0.415896 0.587719 0.189 Uiso 1 1 calc R U . . .
H11E H 0.507827 0.433486 0.629293 0.189 Uiso 1 1 calc DR U . . .
C112 C 0.3780(14) 0.4138(5) 0.6194(7) 0.243(6) Uani 1 1 d D U . . .
H112 H 0.355271 0.40044 0.597369 0.291 Uiso 1 1 calc R U . . .
C113 C 0.3254(15) 0.4366(4) 0.6028(9) 0.252(8) Uani 1 1 d D U . . .
H11F H 0.348083 0.442053 0.576508 0.302 Uiso 1 1 calc R U . . .
H11G H 0.339914 0.450631 0.623878 0.302 Uiso 1 1 calc R U . . .
C114 C 0.2147(15) 0.4322(5) 0.5931(8) 0.273(9) Uani 1 1 d D U . . .
H11H H 0.199067 0.416804 0.57516 0.327 Uiso 1 1 calc R U . . .
H11I H 0.188514 0.429839 0.619787 0.327 Uiso 1 1 calc DR U . . .
C115 C 0.1710(16) 0.4562(6) 0.5696(10) 0.305(10) Uani 1 1 d D U . . .
H11J H 0.209918 0.471322 0.58102 0.366 Uiso 1 1 calc R U . . .
H11K H 0.17574 0.454589 0.539152 0.366 Uiso 1 1 calc R U . . .
C116 C 0.0692(14) 0.4605(5) 0.5734(8) 0.407(16) Uani 1 1 d D U . . .
H11L H 0.045405 0.476084 0.557774 0.61 Uiso 1 1 calc DR U . . .
H11M H 0.029876 0.44583 0.561543 0.61 Uiso 1 1 calc DR U . . .
H11N H 0.064076 0.462574 0.603439 0.61 Uiso 1 1 calc DR U . . .
C117 C 0.3448(19) 0.4031(4) 0.6603(7) 0.257(7) Uani 1 1 d D U . . .
H11O H 0.281646 0.394099 0.652804 0.308 Uiso 1 1 calc R U . . .
H11P H 0.393589 0.390869 0.674927 0.308 Uiso 1 1 calc DR U . . .
C118 C 0.335(2) 0.4257(5) 0.6890(7) 0.302(10) Uani 1 1 d D U . . .
H11Q H 0.273448 0.43525 0.67921 0.363 Uiso 1 1 calc DR U . . .
H11R H 0.390538 0.437637 0.690529 0.363 Uiso 1 1 calc R U . . .
C119 C 0.334(3) 0.4119(4) 0.7340(8) 0.329(9) Uani 1 1 d D U . . .
H11S H 0.272177 0.40215 0.732564 0.395 Uiso 1 1 calc DR U . . .
H11T H 0.388399 0.399668 0.739837 0.395 Uiso 1 1 calc DR U . . .
C120 C 0.342(3) 0.4324(5) 0.7721(8) 0.334(10) Uani 1 1 d D U . . .
H12A H 0.29228 0.4283 0.789529 0.401 Uiso 1 1 calc R U . . .
H12B H 0.406798 0.430183 0.790366 0.401 Uiso 1 1 calc R U . . .
C121 C 0.332(3) 0.4595(5) 0.7599(9) 0.349(12) Uani 1 1 d D U . . .
H12C H 0.26685 0.462655 0.742651 0.419 Uiso 1 1 calc DR U . . .
H12D H 0.382276 0.464501 0.743169 0.419 Uiso 1 1 calc R U . . .
C122 C 0.345(3) 0.4758(6) 0.8048(10) 0.329(14) Uani 1 1 d D U . . .
H12E H 0.338397 0.494128 0.798507 0.493 Uiso 1 1 calc R U . . .
H12F H 0.294563 0.4705 0.82102 0.493 Uiso 1 1 calc R U . . .
H12G H 0.409373 0.472337 0.821535 0.493 Uiso 1 1 calc R U . . .
N15 N 0.6521(9) 0.3587(2) 0.8046(4) 0.095(3) Uani 1 1 d D U . . .
N16 N 0.5987(9) 0.4368(2) 0.7238(3) 0.098(3) Uani 1 1 d D U . . .
N17 N 0.6390(11) 0.5280(3) 0.9785(4) 0.108(5) Uani 1 1 d D U . . .
N18 N 0.6415(12) 0.6102(3) 0.9822(4) 0.130(6) Uani 1 1 d D U . . .
O4 O 0.5849(9) 0.5496(2) 0.7841(3) 0.120(4) Uani 1 1 d D U . . .
F7 F 0.5224(8) 0.65081(19) 0.7761(3) 0.134(4) Uani 1 1 d D U . . .
F8 F 0.5453(9) 0.66250(19) 0.8570(3) 0.151(4) Uani 1 1 d D U . . .
S4 S 0.6371(3) 0.42466(9) 0.84467(14) 0.0982(13) Uani 1 1 d D U . . .
Se4 Se 0.60267(13) 0.49948(4) 0.78515(6) 0.1044(7) Uani 1 1 d D U . . .
C123 C 0.6304(10) 0.3722(3) 0.7684(4) 0.084(3) Uani 1 1 d D U . . .
C124 C 0.6187(10) 0.3988(2) 0.7621(4) 0.083(3) Uani 1 1 d D U . . .
C125 C 0.5990(11) 0.4098(2) 0.7206(4) 0.086(3) Uani 1 1 d D U . . .
C126 C 0.6245(11) 0.4194(2) 0.7902(3) 0.093(3) Uani 1 1 d D U . . .
C127 C 0.6122(11) 0.4422(2) 0.7669(4) 0.095(3) Uani 1 1 d D U . . .
C128 C 0.6153(11) 0.4646(2) 0.7928(4) 0.101(3) Uani 1 1 d D U . . .
C129 C 0.6259(12) 0.4572(2) 0.8361(4) 0.103(3) Uani 1 1 d D U . . .
C130 C 0.6277(12) 0.4777(3) 0.8640(4) 0.108(3) Uani 1 1 d D U . . .
C131 C 0.6170(12) 0.5017(2) 0.8451(4) 0.103(4) Uani 1 1 d D U . . .
C132 C 0.6161(11) 0.5241(2) 0.8706(4) 0.097(4) Uani 1 1 d D U . . .
H132 H 0.625441 0.520661 0.90022 0.116 Uiso 1 1 calc R U . . .
C133 C 0.6044(11) 0.5498(2) 0.8606(4) 0.091(3) Uani 1 1 d D U . . .
C134 C 0.5901(12) 0.5609(3) 0.8186(4) 0.098(4) Uani 1 1 d D U . . .
C135 C 0.5784(11) 0.5890(2) 0.8233(4) 0.094(4) Uani 1 1 d D U . . .
C136 C 0.5564(11) 0.6072(3) 0.7929(4) 0.098(4) Uani 1 1 d D U . . .
H136 H 0.549204 0.602595 0.763716 0.117 Uiso 1 1 calc R U . . .
C137 C 0.5444(13) 0.6326(3) 0.8044(5) 0.109(4) Uani 1 1 d D U . . .
C138 C 0.5579(13) 0.6376(3) 0.8475(5) 0.109(4) Uani 1 1 d D U . . .
C139 C 0.5796(12) 0.6199(2) 0.8782(4) 0.103(4) Uani 1 1 d D U . . .
H139 H 0.586013 0.62457 0.907299 0.124 Uiso 1 1 calc R U . . .
C140 C 0.5925(11) 0.5943(2) 0.8661(4) 0.092(4) Uani 1 1 d D U . . .
C141 C 0.6103(11) 0.5711(2) 0.8911(4) 0.091(3) Uani 1 1 d D U . . .
C142 C 0.6239(12) 0.5695(3) 0.9346(4) 0.097(4) Uani 1 1 d D U . . .
C143 C 0.6310(14) 0.5463(3) 0.9588(5) 0.105(5) Uani 1 1 d D U . . .
C144 C 0.6326(14) 0.5916(3) 0.9618(5) 0.109(5) Uani 1 1 d D U . . .
C145 C 0.6317(11) 0.4724(3) 0.9110(4) 0.120(4) Uani 1 1 d D U . . .
H14A H 0.676507 0.484671 0.928104 0.144 Uiso 1 1 calc R U . . .
H14B H 0.656504 0.454829 0.917944 0.144 Uiso 1 1 calc R U . . .
C146 C 0.5270(13) 0.4752(4) 0.9220(6) 0.184(7) Uani 1 1 d D U . . .
H14C H 0.512752 0.493528 0.926089 0.22 Uiso 1 1 calc R U . . .
H14D H 0.478402 0.468581 0.898166 0.22 Uiso 1 1 calc DR U . . .
C147 C 0.5202(18) 0.4614(4) 0.9595(7) 0.237(7) Uani 1 1 d D U . . .
H14E H 0.462411 0.467273 0.97098 0.284 Uiso 1 1 calc R U . . .
H14F H 0.578694 0.464747 0.98114 0.284 Uiso 1 1 calc R U . . .
C148 C 0.511(2) 0.4305(4) 0.9498(8) 0.258(9) Uani 1 1 d D U . . .
H14G H 0.567688 0.425182 0.93691 0.31 Uiso 1 1 calc R U . . .
H14H H 0.515439 0.421396 0.977181 0.31 Uiso 1 1 calc R U . . .
C149 C 0.419(2) 0.4220(4) 0.9209(10) 0.291(11) Uani 1 1 d D U . . .
H14I H 0.408192 0.43383 0.896309 0.349 Uiso 1 1 calc DR U . . .
H14J H 0.364579 0.42431 0.936519 0.349 Uiso 1 1 calc R U . . .
C150 C 0.414(2) 0.3946(5) 0.9035(9) 0.285(13) Uani 1 1 d D U . . .
H15A H 0.350608 0.391878 0.885381 0.427 Uiso 1 1 calc R U . . .
H15B H 0.465934 0.39199 0.886776 0.427 Uiso 1 1 calc R U . . .
H15C H 0.422096 0.382421 0.927192 0.427 Uiso 1 1 calc R U . . .
C151 C 0.6078(12) 0.4582(3) 0.6960(4) 0.127(4) Uani 1 1 d D U . . .
H15D H 0.609051 0.474186 0.712652 0.152 Uiso 1 1 calc R U . . .
H15E H 0.549141 0.458697 0.673555 0.152 Uiso 1 1 calc DR U . . .
C152 C 0.6967(13) 0.4575(4) 0.6749(7) 0.204(4) Uani 1 1 d D U . . .
H152 H 0.685973 0.441771 0.656958 0.245 Uiso 1 1 calc R U . . .
C153 C 0.7873(13) 0.4524(5) 0.7018(7) 0.204(4) Uani 1 1 d D U . . .
H15F H 0.781682 0.435251 0.71443 0.245 Uiso 1 1 calc R U . . .
H15G H 0.793971 0.464902 0.725424 0.245 Uiso 1 1 calc R U . . .
C154 C 0.8808(13) 0.4527(5) 0.6852(7) 0.204(4) Uani 1 1 d D U . . .
H15H H 0.877883 0.438822 0.663876 0.245 Uiso 1 1 calc R U . . .
H15I H 0.88384 0.469112 0.669798 0.245 Uiso 1 1 calc R U . . .
C155 C 0.9701(14) 0.4500(5) 0.7143(7) 0.204(4) Uani 1 1 d D U . . .
H15J H 0.975586 0.431828 0.723326 0.245 Uiso 1 1 calc R U . . .
H15K H 0.96477 0.460309 0.739765 0.245 Uiso 1 1 calc R U . . .
C156 C 1.0622(14) 0.4571(5) 0.7006(7) 0.204(4) Uani 1 1 d D U . . .
H15L H 1.116601 0.454153 0.723922 0.306 Uiso 1 1 calc R U . . .
H15M H 1.071092 0.446621 0.676044 0.306 Uiso 1 1 calc R U . . .
H15N H 1.060216 0.475258 0.692574 0.306 Uiso 1 1 calc R U . . .
C157 C 0.6978(18) 0.4796(4) 0.6408(6) 0.219(6) Uani 1 1 d D U . . .
H15O H 0.760131 0.478903 0.629908 0.262 Uiso 1 1 calc R U . . .
H15P H 0.644466 0.476546 0.616489 0.262 Uiso 1 1 calc R U . . .
C158 C 0.686(2) 0.5051(5) 0.6579(8) 0.280(8) Uani 1 1 d D U . . .
H15Q H 0.734562 0.507507 0.68424 0.337 Uiso 1 1 calc R U . . .
H15R H 0.620398 0.506712 0.665231 0.337 Uiso 1 1 calc R U . . .
C159 C 0.702(2) 0.5275(5) 0.6227(9) 0.305(9) Uani 1 1 d D U . . .
H15S H 0.701136 0.544644 0.635765 0.366 Uiso 1 1 calc R U . . .
H15T H 0.766006 0.52508 0.613731 0.366 Uiso 1 1 calc R U . . .
C160 C 0.615(2) 0.5254(6) 0.5813(9) 0.352(11) Uani 1 1 d D U . . .
H16A H 0.617925 0.508285 0.568076 0.423 Uiso 1 1 calc R U . . .
H16B H 0.55117 0.526635 0.591036 0.423 Uiso 1 1 calc R U . . .
C161 C 0.619(3) 0.5461(6) 0.5474(9) 0.347(11) Uani 1 1 d D U . . .
H16C H 0.6869 0.546979 0.5417 0.416 Uiso 1 1 calc R U . . .
H16D H 0.604132 0.562904 0.559126 0.416 Uiso 1 1 calc R U . . .
C162 C 0.545(3) 0.5414(7) 0.5023(9) 0.363(15) Uani 1 1 d D U . . .
H16F H 0.552531 0.555359 0.482554 0.544 Uiso 1 1 calc R U . . .
H16G H 0.560724 0.52504 0.489945 0.544 Uiso 1 1 calc R U . . .
H16H H 0.477813 0.540993 0.507401 0.544 Uiso 1 1 calc R U . . .
C163 C 0.0647(11) 0.3806(3) 0.6743(4) 0.092(5) Uani 1 1 d D U . . .
H16X H 0.126223 0.381179 0.66334 0.139 Uiso 1 1 calc R U . . .
H16Y H 0.03451 0.397576 0.671903 0.139 Uiso 1 1 calc R U . . .
H16Z H 0.020739 0.368201 0.657693 0.139 Uiso 1 1 calc R U . . .
N19 N 0.0836(8) 0.3728(2) 0.7184(3) 0.078(3) Uani 1 1 d D U . . .
N20 N 0.0985(8) 0.3903(2) 0.7493(3) 0.080(3) Uani 1 1 d D U . . .
N21 N 0.1581(8) 0.3744(2) 0.8988(3) 0.076(3) Uani 1 1 d D U . . .
N22 N 0.0976(12) 0.5498(3) 0.9479(4) 0.121(5) Uani 1 1 d D U . . .
N23 N 0.1168(12) 0.5796(3) 1.0751(5) 0.132(6) Uani 1 1 d D U . . .
O5 O 0.1477(8) 0.4468(2) 1.0518(3) 0.104(3) Uani 1 1 d D U . . .
F9 F 0.1438(8) 0.4779(2) 1.2104(3) 0.131(3) Uani 1 1 d D U . . .
F10 F 0.1317(7) 0.52862(19) 1.1992(3) 0.129(3) Uani 1 1 d D U . . .
S5 S 0.1224(3) 0.43755(8) 0.83670(13) 0.0887(13) Uani 1 1 d D U . . .
Se5 Se 0.14475(13) 0.43071(3) 0.97305(5) 0.0919(6) Uani 1 1 d D U . . .
C164 C 0.1200(10) 0.3749(3) 0.7833(3) 0.073(3) Uani 1 1 d D U . . .
C165 C 0.1366(10) 0.3818(2) 0.8269(3) 0.072(3) Uani 1 1 d D U . . .
C166 C 0.1530(10) 0.3624(2) 0.8592(4) 0.075(3) Uani 1 1 d D U . . .
C167 C 0.1362(10) 0.4049(2) 0.8480(4) 0.075(3) Uani 1 1 d D U . . .
C168 C 0.1460(10) 0.4002(2) 0.8915(4) 0.071(3) Uani 1 1 d D U . . .
C169 C 0.1428(11) 0.4228(2) 0.9165(3) 0.083(3) Uani 1 1 d D U . . .
C170 C 0.1308(11) 0.4446(2) 0.8899(3) 0.087(3) Uani 1 1 d D U . . .
C171 C 0.1253(11) 0.4677(2) 0.9115(4) 0.099(3) Uani 1 1 d D U . . .
C172 C 0.1342(11) 0.4655(2) 0.9552(4) 0.086(3) Uani 1 1 d D U . . .
C173 C 0.1278(10) 0.4872(2) 0.9809(4) 0.086(3) Uani 1 1 d D U . . .
H173 H 0.122233 0.502922 0.965772 0.103 Uiso 1 1 calc R U . . .
C174 C 0.1282(11) 0.4899(2) 1.0242(4) 0.091(4) Uani 1 1 d D U . . .
C175 C 0.1367(12) 0.4701(3) 1.0560(4) 0.095(4) Uani 1 1 d D U . . .
C176 C 0.1344(11) 0.4832(2) 1.0977(4) 0.085(3) Uani 1 1 d D U . . .
C177 C 0.1391(12) 0.4721(3) 1.1363(4) 0.101(4) Uani 1 1 d D U . . .
H177 H 0.142208 0.453976 1.139359 0.122 Uiso 1 1 calc R U . . .
C178 C 0.1391(12) 0.4882(3) 1.1721(4) 0.099(4) Uani 1 1 d D U . . .
C179 C 0.1297(13) 0.5139(3) 1.1637(4) 0.104(4) Uani 1 1 d D U . . .
C180 C 0.1244(11) 0.5255(3) 1.1259(4) 0.093(4) Uani 1 1 d D U . . .
H180 H 0.11841 0.543574 1.122864 0.112 Uiso 1 1 calc R U . . .
C181 C 0.1284(12) 0.5091(3) 1.0906(4) 0.094(4) Uani 1 1 d D U . . .
C182 C 0.1232(11) 0.5149(2) 1.0455(4) 0.088(3) Uani 1 1 d D U . . .
C183 C 0.1145(12) 0.5388(3) 1.0275(4) 0.102(4) Uani 1 1 d D U . . .
C184 C 0.1074(13) 0.5452(3) 0.9832(5) 0.099(5) Uani 1 1 d D U . . .
C185 C 0.1148(14) 0.5614(3) 1.0538(5) 0.113(5) Uani 1 1 d D U . . .
C186 C 0.1237(11) 0.4929(3) 0.8873(5) 0.107(4) Uani 1 1 d D U . . .
H18A H 0.081191 0.505325 0.898808 0.129 Uiso 1 1 calc R U . . .
H18B H 0.096374 0.49 0.856974 0.129 Uiso 1 1 calc R U . . .
C187 C 0.2290(12) 0.5044(4) 0.8911(6) 0.156(7) Uani 1 1 d D U . . .
H18C H 0.252464 0.509819 0.920863 0.187 Uiso 1 1 calc R U . . .
H18D H 0.273841 0.491133 0.883727 0.187 Uiso 1 1 calc R U . . .
C188 C 0.2294(14) 0.5266(4) 0.8626(7) 0.184(7) Uani 1 1 d D U . . .
H18E H 0.175387 0.538462 0.865673 0.22 Uiso 1 1 calc R U . . .
H18F H 0.220829 0.52088 0.832701 0.22 Uiso 1 1 calc R U . . .
C189 C 0.3356(16) 0.5414(4) 0.8761(7) 0.218(8) Uani 1 1 d D U . . .
H18G H 0.342745 0.547383 0.905923 0.261 Uiso 1 1 calc R U . . .
H18H H 0.389063 0.529197 0.874212 0.261 Uiso 1 1 calc R U . . .
C190 C 0.3429(19) 0.5645(4) 0.8467(8) 0.221(8) Uani 1 1 d D U . . .
H19A H 0.407345 0.572723 0.855043 0.265 Uiso 1 1 calc R U . . .
H19B H 0.292373 0.577192 0.850345 0.265 Uiso 1 1 calc R U . . .
C191 C 0.330(2) 0.5564(6) 0.7985(8) 0.283(12) Uani 1 1 d D U . . .
H19C H 0.334841 0.571578 0.781019 0.425 Uiso 1 1 calc R U . . .
H19D H 0.380379 0.544038 0.794648 0.425 Uiso 1 1 calc R U . . .
H19E H 0.265426 0.548507 0.789951 0.425 Uiso 1 1 calc R U . . .
C192 C 0.1651(10) 0.3646(2) 0.9418(4) 0.087(3) Uani 1 1 d D U . . .
H19F H 0.189656 0.3786 0.96171 0.105 Uiso 1 1 calc R U . . .
H19G H 0.214633 0.350821 0.945807 0.105 Uiso 1 1 calc DR U . . .
C193 C 0.0740(11) 0.3542(4) 0.9545(5) 0.140(4) Uani 1 1 d D U . . .
H193 H 0.077535 0.336487 0.943057 0.168 Uiso 1 1 calc DR U . . .
C194 C -0.0204(10) 0.3604(4) 0.9335(5) 0.123(5) Uani 1 1 d D U . . .
H19H H -0.022842 0.355703 0.903292 0.148 Uiso 1 1 calc DR U . . .
H19I H -0.025409 0.379342 0.934286 0.148 Uiso 1 1 calc R U . . .
C195 C -0.1104(10) 0.3504(3) 0.9457(5) 0.109(5) Uani 1 1 d D U . . .
H19J H -0.104325 0.331467 0.947299 0.131 Uiso 1 1 calc R U . . .
H19K H -0.112711 0.356544 0.974789 0.131 Uiso 1 1 calc R U . . .
C196 C -0.2031(11) 0.3561(4) 0.9198(6) 0.146(6) Uani 1 1 d D U . . .
H19L H -0.203028 0.348384 0.891565 0.175 Uiso 1 1 calc R U . . .
H19M H -0.205915 0.374957 0.915701 0.175 Uiso 1 1 calc R U . . .
C197 C -0.2940(12) 0.3484(4) 0.9335(6) 0.153(7) Uani 1 1 d D U . . .
H19N H -0.349584 0.353859 0.912271 0.23 Uiso 1 1 calc R U . . .
H19O H -0.295199 0.32972 0.936599 0.23 Uiso 1 1 calc R U . . .
H19P H -0.298105 0.356465 0.960892 0.23 Uiso 1 1 calc R U . . .
C198 C 0.0902(14) 0.3472(3) 1.0033(4) 0.142(5) Uani 1 1 d D U . . .
H19Q H 0.036437 0.336075 1.009198 0.17 Uiso 1 1 calc R U . . .
H19R H 0.152161 0.337692 1.011294 0.17 Uiso 1 1 calc R U . . .
C199 C 0.0931(16) 0.3711(4) 1.0285(5) 0.167(6) Uani 1 1 d D U . . .
H19S H 0.027188 0.378734 1.025548 0.201 Uiso 1 1 calc R U . . .
H19T H 0.13722 0.383761 1.018602 0.201 Uiso 1 1 calc R U . . .
C200 C 0.1328(14) 0.3631(4) 1.0776(5) 0.164(6) Uani 1 1 d D U . . .
H20A H 0.097675 0.347878 1.085427 0.196 Uiso 1 1 calc DR U . . .
H20B H 0.20329 0.359152 1.081731 0.196 Uiso 1 1 calc R U . . .
C201 C 0.1137(17) 0.3870(4) 1.1056(5) 0.170(7) Uani 1 1 d D U . . .
H20C H 0.150984 0.401985 1.098226 0.205 Uiso 1 1 calc R U . . .
H20D H 0.04361 0.391449 1.099986 0.205 Uiso 1 1 calc R U . . .
C202 C 0.1445(18) 0.3805(4) 1.1516(6) 0.185(7) Uani 1 1 d D U . . .
H20E H 0.214379 0.37587 1.157069 0.222 Uiso 1 1 calc R U . . .
H20F H 0.106804 0.365607 1.158948 0.222 Uiso 1 1 calc R U . . .
C203 C 0.1267(18) 0.4047(4) 1.1811(6) 0.204(9) Uani 1 1 d D U . . .
H20G H 0.14715 0.400214 1.211122 0.305 Uiso 1 1 calc R U . . .
H20H H 0.164711 0.419432 1.174127 0.305 Uiso 1 1 calc R U . . .
H20I H 0.057311 0.409186 1.176002 0.305 Uiso 1 1 calc R U . . .
N24 N 0.0944(8) 0.3482(2) 0.7287(3) 0.075(3) Uani 1 1 d D U . . .
N25 N 0.1826(8) 0.3130(2) 0.8687(3) 0.070(3) Uani 1 1 d D U . . .
N26 N 0.0492(11) 0.1507(3) 0.7551(4) 0.118(5) Uani 1 1 d D U . . .
N27 N 0.0713(13) 0.0830(3) 0.8314(6) 0.154(6) Uani 1 1 d D U . . .
O6 O 0.2056(7) 0.20014(19) 0.9315(3) 0.083(3) Uani 1 1 d D U . . .
F11 F 0.2312(7) 0.1210(2) 1.0380(3) 0.136(3) Uani 1 1 d D U . . .
F12 F 0.1791(8) 0.0829(2) 0.9841(4) 0.162(4) Uani 1 1 d D U . . .
S6 S 0.1179(3) 0.28044(8) 0.75966(12) 0.0778(12) Uani 1 1 d D U . . .
Se6 Se 0.18713(10) 0.24070(3) 0.88066(5) 0.0708(5) Uani 1 1 d D U . . .
C204 C 0.1150(9) 0.3500(2) 0.7714(4) 0.066(3) Uani 1 1 d D U . . .
C205 C 0.1384(9) 0.3304(2) 0.8018(3) 0.067(3) Uani 1 1 d D U . . .
C206 C 0.1606(9) 0.3361(2) 0.8462(4) 0.070(3) Uani 1 1 d D U . . .
C207 C 0.1408(9) 0.3041(2) 0.7987(3) 0.065(3) Uani 1 1 d D U . . .
C208 C 0.1682(9) 0.2933(2) 0.8395(3) 0.068(3) Uani 1 1 d D U . . .
C209 C 0.1696(9) 0.2663(2) 0.8404(3) 0.065(3) Uani 1 1 d D U . . .
C210 C 0.1413(9) 0.2568(2) 0.7984(3) 0.072(3) Uani 1 1 d D U . . .
C211 C 0.1280(9) 0.2304(2) 0.7956(4) 0.073(3) Uani 1 1 d D U . . .
C212 C 0.1493(9) 0.2179(2) 0.8349(3) 0.068(3) Uani 1 1 d D U . . .
C213 C 0.1373(9) 0.1910(2) 0.8370(4) 0.077(3) Uani 1 1 d D U . . .
H213 H 0.118664 0.183178 0.809932 0.093 Uiso 1 1 calc R U . . .
C214 C 0.1474(10) 0.1737(2) 0.8705(4) 0.081(3) Uani 1 1 d D U . . .
C215 C 0.1841(10) 0.1793(2) 0.9143(4) 0.078(3) Uani 1 1 d D U . . .
C216 C 0.1854(11) 0.1547(2) 0.9386(4) 0.088(4) Uani 1 1 d D U . . .
C217 C 0.2128(11) 0.1510(3) 0.9815(4) 0.099(4) Uani 1 1 d D U . . .
H217 H 0.232495 0.164951 1.000109 0.118 Uiso 1 1 calc R U . . .
C218 C 0.2105(13) 0.1255(3) 0.9968(5) 0.120(4) Uani 1 1 d D U . . .
C219 C 0.1814(13) 0.1071(3) 0.9666(5) 0.119(4) Uani 1 1 d D U . . .
C220 C 0.1529(12) 0.1104(3) 0.9243(5) 0.116(4) Uani 1 1 d D U . . .
H220 H 0.131026 0.096543 0.90588 0.139 Uiso 1 1 calc R U . . .
C221 C 0.1575(11) 0.1359(3) 0.9091(4) 0.093(4) Uani 1 1 d D U . . .
C222 C 0.1313(11) 0.1458(2) 0.8665(4) 0.090(3) Uani 1 1 d D U . . .
C223 C 0.0957(12) 0.1327(3) 0.8301(5) 0.101(4) Uani 1 1 d D U . . .
C224 C 0.0735(13) 0.1430(3) 0.7885(5) 0.103(5) Uani 1 1 d D U . . .
C225 C 0.0838(15) 0.1049(3) 0.8316(6) 0.127(5) Uani 1 1 d D U . . .
C226 C 0.0933(9) 0.2179(3) 0.7528(4) 0.083(4) Uani 1 1 d D U . . .
H22A H 0.050872 0.229988 0.73425 0.099 Uiso 1 1 calc R U . . .
H22B H 0.054226 0.202501 0.756765 0.099 Uiso 1 1 calc R U . . .
C227 C 0.1812(11) 0.2098(3) 0.7305(4) 0.116(5) Uani 1 1 d D U . . .
H22C H 0.226064 0.224587 0.730933 0.139 Uiso 1 1 calc R U . . .
H22D H 0.21761 0.195758 0.746928 0.139 Uiso 1 1 calc R U . . .
C228 C 0.1513(12) 0.2015(4) 0.6871(5) 0.138(5) Uani 1 1 d D U . . .
H22E H 0.110664 0.21496 0.670841 0.166 Uiso 1 1 calc R U . . .
H22F H 0.111911 0.185723 0.686481 0.166 Uiso 1 1 calc R U . . .
C229 C 0.2472(14) 0.1961(4) 0.6656(6) 0.167(6) Uani 1 1 d D U . . .
H22G H 0.295863 0.186405 0.685753 0.201 Uiso 1 1 calc R U . . .
H22H H 0.228571 0.18551 0.639728 0.201 Uiso 1 1 calc R U . . .
C230 C 0.2920(16) 0.2211(4) 0.6539(8) 0.209(9) Uani 1 1 d D U . . .
H23A H 0.311044 0.231143 0.680269 0.251 Uiso 1 1 calc DR U . . .
H23B H 0.240841 0.230887 0.635248 0.251 Uiso 1 1 calc R U . . .
C231 C 0.3820(16) 0.2192(4) 0.6313(7) 0.205(10) Uani 1 1 d D U . . .
H23C H 0.403847 0.2365 0.625543 0.307 Uiso 1 1 calc R U . . .
H23D H 0.434627 0.210113 0.649722 0.307 Uiso 1 1 calc R U . . .
H23E H 0.364141 0.209855 0.604519 0.307 Uiso 1 1 calc R U . . .
C232 C 0.2384(10) 0.3073(2) 0.9111(4) 0.094(4) Uani 1 1 d D U . . .
H23F H 0.247516 0.288522 0.913569 0.113 Uiso 1 1 calc R U . . .
H23G H 0.198768 0.312566 0.93256 0.113 Uiso 1 1 calc DR U . . .
C233 C 0.3384(10) 0.3201(3) 0.9223(4) 0.116(4) Uani 1 1 d D U . . .
H233 H 0.333972 0.33859 0.914108 0.14 Uiso 1 1 calc R U . . .
C234 C 0.3766(10) 0.3174(3) 0.9692(4) 0.114(5) Uani 1 1 d D U . . .
H23H H 0.325598 0.323577 0.984779 0.137 Uiso 1 1 calc R U . . .
H23I H 0.386108 0.298892 0.97561 0.137 Uiso 1 1 calc R U . . .
C235 C 0.4689(11) 0.3309(3) 0.9865(4) 0.113(5) Uani 1 1 d D U . . .
H23J H 0.462968 0.348812 0.976248 0.136 Uiso 1 1 calc R U . . .
H23K H 0.521902 0.322797 0.974167 0.136 Uiso 1 1 calc R U . . .
C236 C 0.4993(13) 0.3315(4) 1.0335(5) 0.132(6) Uani 1 1 d D U . . .
H23L H 0.505371 0.313549 1.043909 0.159 Uiso 1 1 calc R U . . .
H23M H 0.446603 0.33962 1.04598 0.159 Uiso 1 1 calc R U . . .
C237 C 0.5927(14) 0.3451(4) 1.0503(6) 0.187(9) Uani 1 1 d D U . . .
H23N H 0.605347 0.344288 1.081389 0.281 Uiso 1 1 calc R U . . .
H23O H 0.646394 0.336942 1.039145 0.281 Uiso 1 1 calc R U . . .
H23P H 0.587425 0.363102 1.041224 0.281 Uiso 1 1 calc R U . . .
C238 C 0.4128(14) 0.3054(4) 0.8973(6) 0.195(6) Uani 1 1 d D U . . .
H23Q H 0.480626 0.308848 0.911414 0.234 Uiso 1 1 calc R U . . .
H23R H 0.401358 0.286732 0.898039 0.234 Uiso 1 1 calc R U . . .
C239 C 0.399(2) 0.3143(5) 0.8531(6) 0.246(8) Uani 1 1 d D U . . .
H23S H 0.328897 0.315598 0.841145 0.295 Uiso 1 1 calc DR U . . .
H23T H 0.429567 0.302099 0.835486 0.295 Uiso 1 1 calc R U . . .
C240 C 0.451(2) 0.3425(5) 0.8535(8) 0.334(10) Uani 1 1 d D U . . .
H24C H 0.522693 0.340517 0.855709 0.401 Uiso 1 1 calc R U . . .
H24D H 0.438539 0.35263 0.878158 0.401 Uiso 1 1 calc R U . . .
C241 C 0.406(3) 0.3574(5) 0.8088(9) 0.342(10) Uani 1 1 d D U . . .
H24E H 0.340497 0.364319 0.810374 0.41 Uiso 1 1 calc R U . . .
H24F H 0.448709 0.371821 0.803716 0.41 Uiso 1 1 calc R U . . .
C242 C 0.400(3) 0.3384(6) 0.7743(7) 0.387(13) Uani 1 1 d D U . . .
H24G H 0.367708 0.322832 0.783038 0.464 Uiso 1 1 calc DR U . . .
H24H H 0.466872 0.333534 0.771238 0.464 Uiso 1 1 calc R U . . .
C243 C 0.342(3) 0.3472(4) 0.7277(7) 0.426(17) Uani 1 1 d D U . . .
H24I H 0.342231 0.333135 0.707432 0.639 Uiso 1 1 calc DR U . . .
H24J H 0.274257 0.351503 0.729825 0.639 Uiso 1 1 calc R U . . .
H24K H 0.373759 0.362241 0.717985 0.639 Uiso 1 1 calc DR U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
N2 N1 1.328(11) . ?
N2 C2 1.342(11) . ?
N3 C4 1.392(11) . ?
N3 C6 1.399(11) . ?
N3 C30 1.466(11) . ?
N4 C22 1.151(12) . ?
N5 C23 1.153(12) . ?
O1 C13 1.235(11) . ?
F1 C16 1.324(13) . ?
F2 C17 1.379(13) . ?
S1 C8 1.732(11) . ?
S1 C5 1.733(10) . ?
Se1 C7 1.845(10) . ?
Se1 C10 1.903(10) . ?
C2 C42 1.388(16) . ?
C2 C3 1.409(12) . ?
C3 C5 1.378(12) . ?
C3 C4 1.432(12) . ?
C4 C44 1.423(16) . ?
C5 C6 1.402(12) . ?
C6 C7 1.408(11) . ?
C7 C8 1.434(12) . ?
C8 C9 1.394(12) . ?
C9 C10 1.395(12) . ?
C9 C24 1.523(12) . ?
C10 C11 1.402(12) . ?
C11 C12 1.364(12) . ?
C11 H11 0.95 . ?
C12 C13 1.440(13) . ?
C12 C20 1.473(12) . ?
C13 C14 1.488(13) . ?
C14 C19 1.366(13) . ?
C14 C15 1.380(13) . ?
C15 C16 1.422(14) . ?
C15 H15 0.95 . ?
C16 C17 1.360(14) . ?
C17 C18 1.348(14) . ?
C18 C19 1.422(13) . ?
C18 H18 0.95 . ?
C19 C20 1.452(13) . ?
C20 C21 1.370(12) . ?
C21 C23 1.445(13) . ?
C21 C22 1.447(13) . ?
C24 C25 1.568(13) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.417(14) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.627(15) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.474(16) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.565(16) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.493(14) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.383(14) . ?
C31 C36 1.611(14) . ?
C31 H31 1 . ?
C32 C33 1.464(14) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.429(16) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.484(16) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 C37 1.458(16) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.654(16) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.608(17) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.449(15) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.644(19) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C1 N1 1.463(12) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
N1 N6 1.331(10) . ?
N6 C42 1.337(11) . ?
N7 C46 1.373(11) . ?
N7 C44 1.435(11) . ?
N7 C70 1.453(11) . ?
N8 C62 1.141(12) . ?
N9 C63 1.164(12) . ?
O2 C53 1.231(11) . ?
F3 C56 1.321(12) . ?
F4 C57 1.373(11) . ?
S2 C45 1.733(10) . ?
S2 C48 1.741(10) . ?
Se2 C47 1.852(10) . ?
Se2 C50 1.906(11) . ?
C42 C43 1.420(11) . ?
C43 C45 1.398(11) . ?
C43 C44 1.443(12) . ?
C45 C46 1.395(12) . ?
C46 C47 1.414(11) . ?
C47 C48 1.412(12) . ?
C48 C49 1.396(12) . ?
C49 C50 1.393(12) . ?
C49 C64 1.521(12) . ?
C50 C51 1.416(12) . ?
C51 C52 1.397(12) . ?
C51 H51 0.95 . ?
C52 C53 1.444(12) . ?
C52 C60 1.457(12) . ?
C53 C54 1.495(12) . ?
C54 C55 1.362(12) . ?
C54 C59 1.364(12) . ?
C55 C56 1.417(13) . ?
C55 H55 0.95 . ?
C56 C57 1.363(13) . ?
C57 C58 1.341(13) . ?
C58 C59 1.428(12) . ?
C58 H58 0.95 . ?
C59 C60 1.457(12) . ?
C60 C61 1.351(12) . ?
C61 C62 1.440(13) . ?
C61 C63 1.451(13) . ?
C64 C65 1.558(14) . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.445(14) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.606(15) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.544(16) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 C69 1.576(17) . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 C71 1.550(13) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.472(13) . ?
C71 C76 1.603(14) . ?
C71 H71 1 . ?
C72 C73 1.517(13) . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.474(14) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C75 1.480(15) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 C77 1.474(15) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.621(15) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 C79 1.606(17) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C79 C80 1.443(15) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 C81 1.671(19) . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 N10 1.462(13) . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
N10 N11 1.325(11) . ?
N10 N15 1.327(11) . ?
N11 C83 1.347(12) . ?
N12 C87 1.383(12) . ?
N12 C85 1.392(12) . ?
N12 C111 1.459(12) . ?
N13 C103 1.137(12) . ?
N14 C104 1.155(12) . ?
O3 C94 1.235(11) . ?
F5 C97 1.319(12) . ?
F6 C98 1.372(12) . ?
S3 C89 1.721(11) . ?
S3 C86 1.735(11) . ?
Se3 C88 1.847(11) . ?
Se3 C91 1.925(11) . ?
C83 C123 1.379(17) . ?
C83 C84 1.414(12) . ?
C84 C86 1.389(12) . ?
C84 C85 1.440(12) . ?
C85 C125 1.441(17) . ?
C86 C87 1.395(12) . ?
C87 C88 1.422(12) . ?
C88 C89 1.431(12) . ?
C89 C90 1.395(12) . ?
C90 C91 1.390(12) . ?
C90 C105 1.522(13) . ?
C91 C92 1.407(12) . ?
C92 C93 1.385(12) . ?
C92 H92 0.95 . ?
C93 C94 1.431(13) . ?
C93 C101 1.471(12) . ?
C94 C95 1.482(13) . ?
C95 C96 1.357(12) . ?
C95 C100 1.379(12) . ?
C96 C97 1.418(13) . ?
C96 H96 0.95 . ?
C97 C98 1.379(14) . ?
C98 C99 1.359(13) . ?
C99 C100 1.416(12) . ?
C99 H99 0.95 . ?
C100 C101 1.450(12) . ?
C101 C102 1.353(12) . ?
C102 C103 1.431(13) . ?
C102 C104 1.453(13) . ?
C105 C106 1.562(14) . ?
C105 H10A 0.99 . ?
C105 H10B 0.99 . ?
C106 C107 1.424(14) . ?
C106 H10C 0.99 . ?
C106 H10D 0.99 . ?
C107 C108 1.632(15) . ?
C107 H10E 0.99 . ?
C107 H10F 0.99 . ?
C108 C109 1.494(15) . ?
C108 H10G 0.99 . ?
C108 H10H 0.99 . ?
C109 C110 1.548(15) . ?
C109 H10I 0.99 . ?
C109 H10J 0.99 . ?
C110 H11A 0.98 . ?
C110 H11B 0.98 . ?
C110 H11C 0.98 . ?
C111 C112 1.514(15) . ?
C111 H11D 0.99 . ?
C111 H11E 0.99 . ?
C112 C113 1.451(16) . ?
C112 C117 1.563(16) . ?
C112 H112 1 . ?
C113 C114 1.538(16) . ?
C113 H11F 0.99 . ?
C113 H11G 0.99 . ?
C114 C115 1.531(17) . ?
C114 H11H 0.99 . ?
C114 H11I 0.99 . ?
C115 C116 1.463(17) . ?
C115 H11J 0.99 . ?
C115 H11K 0.99 . ?
C116 H11L 0.98 . ?
C116 H11M 0.98 . ?
C116 H11N 0.98 . ?
C117 C118 1.515(17) . ?
C117 H11O 0.99 . ?
C117 H11P 0.99 . ?
C118 C119 1.611(18) . ?
C118 H11Q 0.99 . ?
C118 H11R 0.99 . ?
C119 C120 1.609(18) . ?
C119 H11S 0.99 . ?
C119 H11T 0.99 . ?
C120 C121 1.463(17) . ?
C120 H12A 0.99 . ?
C120 H12B 0.99 . ?
C121 C122 1.649(19) . ?
C121 H12C 0.99 . ?
C121 H12D 0.99 . ?
C122 H12E 0.98 . ?
C122 H12F 0.98 . ?
C122 H12G 0.98 . ?
N15 C123 1.343(12) . ?
N16 C127 1.386(11) . ?
N16 C125 1.409(12) . ?
N16 C151 1.445(12) . ?
N17 C143 1.136(12) . ?
N18 C144 1.160(12) . ?
O4 C134 1.241(11) . ?
F7 C137 1.309(12) . ?
F8 C138 1.354(12) . ?
S4 C129 1.723(11) . ?
S4 C126 1.741(11) . ?
Se4 C128 1.842(11) . ?
Se4 C131 1.893(11) . ?
C123 C124 1.405(12) . ?
C124 C126 1.394(12) . ?
C124 C125 1.429(12) . ?
C126 C127 1.398(12) . ?
C127 C128 1.429(12) . ?
C128 C129 1.416(13) . ?
C129 C130 1.388(12) . ?
C130 C131 1.389(13) . ?
C130 C145 1.519(13) . ?
C131 C132 1.426(12) . ?
C132 C133 1.381(12) . ?
C132 H132 0.95 . ?
C133 C134 1.446(13) . ?
C133 C141 1.471(13) . ?
C134 C135 1.482(13) . ?
C135 C136 1.355(12) . ?
C135 C140 1.375(12) . ?
C136 C137 1.397(13) . ?
C136 H136 0.95 . ?
C137 C138 1.381(13) . ?
C138 C139 1.340(13) . ?
C139 C140 1.413(13) . ?
C139 H139 0.95 . ?
C140 C141 1.448(13) . ?
C141 C142 1.373(12) . ?
C142 C143 1.429(13) . ?
C142 C144 1.438(13) . ?
C145 C146 1.565(14) . ?
C145 H14A 0.99 . ?
C145 H14B 0.99 . ?
C146 C147 1.414(15) . ?
C146 H14C 0.99 . ?
C146 H14D 0.99 . ?
C147 C148 1.639(16) . ?
C147 H14E 0.99 . ?
C147 H14F 0.99 . ?
C148 C149 1.508(17) . ?
C148 H14G 0.99 . ?
C148 H14H 0.99 . ?
C149 C150 1.530(17) . ?
C149 H14I 0.99 . ?
C149 H14J 0.99 . ?
C150 H15A 0.98 . ?
C150 H15B 0.98 . ?
C150 H15C 0.98 . ?
C151 C152 1.509(15) . ?
C151 H15D 0.99 . ?
C151 H15E 0.99 . ?
C152 C153 1.424(15) . ?
C152 C157 1.589(15) . ?
C152 H152 1 . ?
C153 C154 1.489(15) . ?
C153 H15F 0.99 . ?
C153 H15G 0.99 . ?
C154 C155 1.427(16) . ?
C154 H15H 0.99 . ?
C154 H15I 0.99 . ?
C155 C156 1.473(16) . ?
C155 H15J 0.99 . ?
C155 H15K 0.99 . ?
C156 H15L 0.98 . ?
C156 H15M 0.98 . ?
C156 H15N 0.98 . ?
C157 C158 1.456(17) . ?
C157 H15O 0.99 . ?
C157 H15P 0.99 . ?
C158 C159 1.662(17) . ?
C158 H15Q 0.99 . ?
C158 H15R 0.99 . ?
C159 C160 1.640(19) . ?
C159 H15S 0.99 . ?
C159 H15T 0.99 . ?
C160 C161 1.540(2) . ?
C160 H16A 0.99 . ?
C160 H16B 0.99 . ?
C161 C162 1.643(19) . ?
C161 H16C 0.99 . ?
C161 H16D 0.99 . ?
C162 H16F 0.98 . ?
C162 H16G 0.98 . ?
C162 H16H 0.98 . ?
C163 N19 1.447(12) . ?
C163 H16X 0.98 . ?
C163 H16Y 0.98 . ?
C163 H16Z 0.98 . ?
N19 N24 1.327(10) . ?
N19 N20 1.337(11) . ?
N20 C164 1.343(11) . ?
N21 C168 1.374(11) . ?
N21 C166 1.402(11) . ?
N21 C192 1.454(11) . ?
N22 C184 1.137(12) . ?
N23 C185 1.166(13) . ?
O5 C175 1.234(11) . ?
F9 C178 1.328(12) . ?
F10 C179 1.366(12) . ?
S5 C170 1.723(11) . ?
S5 C167 1.743(10) . ?
Se5 C169 1.849(10) . ?
Se5 C172 1.901(11) . ?
C164 C204 1.356(16) . ?
C164 C165 1.415(11) . ?
C165 C167 1.385(12) . ?
C165 C166 1.434(12) . ?
C166 C206 1.439(16) . ?
C167 C168 1.395(12) . ?
C168 C169 1.426(12) . ?
C169 C170 1.412(12) . ?
C170 C171 1.397(12) . ?
C171 C172 1.384(12) . ?
C171 C186 1.526(13) . ?
C172 C173 1.409(12) . ?
C173 C174 1.388(12) . ?
C173 H173 0.95 . ?
C174 C175 1.441(13) . ?
C174 C182 1.478(13) . ?
C175 C176 1.501(13) . ?
C176 C177 1.355(12) . ?
C176 C181 1.371(12) . ?
C177 C178 1.419(13) . ?
C177 H177 0.95 . ?
C178 C179 1.368(13) . ?
C179 C180 1.342(13) . ?
C180 C181 1.423(12) . ?
C180 H180 0.95 . ?
C181 C182 1.462(12) . ?
C182 C183 1.371(12) . ?
C183 C184 1.441(13) . ?
C183 C185 1.447(13) . ?
C186 C187 1.570(14) . ?
C186 H18A 0.99 . ?
C186 H18B 0.99 . ?
C187 C188 1.474(15) . ?
C187 H18C 0.99 . ?
C187 H18D 0.99 . ?
C188 C189 1.658(16) . ?
C188 H18E 0.99 . ?
C188 H18F 0.99 . ?
C189 C190 1.541(16) . ?
C189 H18G 0.99 . ?
C189 H18H 0.99 . ?
C190 C191 1.575(17) . ?
C190 H19A 0.99 . ?
C190 H19B 0.99 . ?
C191 H19C 0.98 . ?
C191 H19D 0.98 . ?
C191 H19E 0.98 . ?
C192 C193 1.498(13) . ?
C192 H19F 0.99 . ?
C192 H19G 0.99 . ?
C193 C194 1.408(12) . ?
C193 C198 1.579(14) . ?
C193 H193 1 . ?
C194 C195 1.473(14) . ?
C194 H19H 0.99 . ?
C194 H19I 0.99 . ?
C195 C196 1.439(14) . ?
C195 H19J 0.99 . ?
C195 H19K 0.99 . ?
C196 C197 1.468(15) . ?
C196 H19L 0.99 . ?
C196 H19M 0.99 . ?
C197 H19N 0.98 . ?
C197 H19O 0.98 . ?
C197 H19P 0.98 . ?
C198 C199 1.482(15) . ?
C198 H19Q 0.99 . ?
C198 H19R 0.99 . ?
C199 C200 1.625(15) . ?
C199 H19S 0.99 . ?
C199 H19T 0.99 . ?
C200 C201 1.583(17) . ?
C200 H20A 0.99 . ?
C200 H20B 0.99 . ?
C201 C202 1.496(15) . ?
C201 H20C 0.99 . ?
C201 H20D 0.99 . ?
C202 C203 1.620(17) . ?
C202 H20E 0.99 . ?
C202 H20F 0.99 . ?
C203 H20G 0.98 . ?
C203 H20H 0.98 . ?
C203 H20I 0.98 . ?
N24 C204 1.346(11) . ?
N25 C208 1.377(11) . ?
N25 C206 1.410(11) . ?
N25 C232 1.472(11) . ?
N26 C224 1.135(13) . ?
N27 C225 1.159(13) . ?
O6 C215 1.232(11) . ?
F11 C218 1.319(12) . ?
F12 C219 1.381(12) . ?
S6 C210 1.738(10) . ?
S6 C207 1.745(10) . ?
Se6 C209 1.840(10) . ?
Se6 C212 1.889(10) . ?
C204 C205 1.409(12) . ?
C205 C207 1.377(11) . ?
C205 C206 1.431(12) . ?
C207 C208 1.408(12) . ?
C208 C209 1.413(11) . ?
C209 C210 1.420(12) . ?
C210 C211 1.390(12) . ?
C211 C212 1.398(12) . ?
C211 C226 1.518(12) . ?
C212 C213 1.416(12) . ?
C213 C214 1.389(12) . ?
C213 H213 0.95 . ?
C214 C215 1.434(12) . ?
C214 C222 1.474(12) . ?
C215 C216 1.499(13) . ?
C216 C221 1.368(13) . ?
C216 C217 1.369(12) . ?
C217 C218 1.421(13) . ?
C217 H217 0.95 . ?
C218 C219 1.374(14) . ?
C219 C220 1.350(13) . ?
C220 C221 1.421(13) . ?
C220 H220 0.95 . ?
C221 C222 1.444(12) . ?
C222 C223 1.366(12) . ?
C223 C224 1.418(13) . ?
C223 C225 1.459(14) . ?
C226 C227 1.577(13) . ?
C226 H22A 0.99 . ?
C226 H22B 0.99 . ?
C227 C228 1.442(13) . ?
C227 H22C 0.99 . ?
C227 H22D 0.99 . ?
C228 C229 1.630(15) . ?
C228 H22E 0.99 . ?
C228 H22F 0.99 . ?
C229 C230 1.518(16) . ?
C229 H22G 0.99 . ?
C229 H22H 0.99 . ?
C230 C231 1.553(16) . ?
C230 H23A 0.99 . ?
C230 H23B 0.99 . ?
C231 H23C 0.98 . ?
C231 H23D 0.98 . ?
C231 H23E 0.98 . ?
C232 C233 1.531(13) . ?
C232 H23F 0.99 . ?
C232 H23G 0.99 . ?
C233 C234 1.507(13) . ?
C233 C238 1.606(15) . ?
C233 H233 1 . ?
C234 C235 1.487(14) . ?
C234 H23H 0.99 . ?
C234 H23I 0.99 . ?
C235 C236 1.489(14) . ?
C235 H23J 0.99 . ?
C235 H23K 0.99 . ?
C236 C237 1.499(15) . ?
C236 H23L 0.99 . ?
C236 H23M 0.99 . ?
C237 H23N 0.98 . ?
C237 H23O 0.98 . ?
C237 H23P 0.98 . ?
C238 C239 1.468(16) . ?
C238 H23Q 0.99 . ?
C238 H23R 0.99 . ?
C239 C240 1.643(18) . ?
C239 H23S 0.99 . ?
C239 H23T 0.99 . ?
C240 C241 1.651(18) . ?
C240 H24C 0.99 . ?
C240 H24D 0.99 . ?
C241 C242 1.475(17) . ?
C241 H24E 0.99 . ?
C241 H24F 0.99 . ?
C242 C243 1.631(19) . ?
C242 H24G 0.99 . ?
C242 H24H 0.99 . ?
C243 H24I 0.98 . ?
C243 H24J 0.98 . ?
C243 H24K 0.98 . ?

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
N1 N2 C2 101.0(10) . . ?
C4 N3 C6 107.3(9) . . ?
C4 N3 C30 135.9(10) . . ?
C6 N3 C30 116.2(10) . . ?
C8 S1 C5 89.6(5) . . ?
C7 Se1 C10 87.1(5) . . ?
N2 C2 C42 108.6(10) . . ?
N2 C2 C3 130.3(12) . . ?
C42 C2 C3 120.8(11) . . ?
C5 C3 C2 132.2(11) . . ?
C5 C3 C4 106.2(10) . . ?
C2 C3 C4 121.4(11) . . ?
N3 C4 C44 133.5(10) . . ?
N3 C4 C3 108.8(10) . . ?
C44 C4 C3 117.7(10) . . ?
C3 C5 C6 109.5(9) . . ?
C3 C5 S1 137.7(9) . . ?
C6 C5 S1 112.8(8) . . ?
N3 C6 C5 108.1(9) . . ?
N3 C6 C7 137.6(11) . . ?
C5 C6 C7 114.3(10) . . ?
C6 C7 C8 108.5(9) . . ?
C6 C7 Se1 139.4(9) . . ?
C8 C7 Se1 112.2(8) . . ?
C9 C8 C7 114.0(10) . . ?
C9 C8 S1 131.1(9) . . ?
C7 C8 S1 114.8(8) . . ?
C8 C9 C10 115.6(10) . . ?
C8 C9 C24 118.6(11) . . ?
C10 C9 C24 125.7(11) . . ?
C9 C10 C11 120.7(10) . . ?
C9 C10 Se1 111.0(8) . . ?
C11 C10 Se1 128.3(9) . . ?
C12 C11 C10 135.1(12) . . ?
C12 C11 H11 112.5 . . ?
C10 C11 H11 112.5 . . ?
C11 C12 C13 125.6(11) . . ?
C11 C12 C20 126.1(11) . . ?
C13 C12 C20 108.3(11) . . ?
O1 C13 C12 128.0(12) . . ?
O1 C13 C14 125.4(12) . . ?
C12 C13 C14 106.7(11) . . ?
C19 C14 C15 124.3(12) . . ?
C19 C14 C13 108.1(11) . . ?
C15 C14 C13 127.6(12) . . ?
C14 C15 C16 117.3(13) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
F1 C16 C17 123.6(15) . . ?
F1 C16 C15 119.6(14) . . ?
C17 C16 C15 116.8(14) . . ?
C18 C17 C16 127.1(14) . . ?
C18 C17 F2 118.8(14) . . ?
C16 C17 F2 114.1(14) . . ?
C17 C18 C19 116.3(13) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
C14 C19 C18 118.3(12) . . ?
C14 C19 C20 111.5(11) . . ?
C18 C19 C20 130.2(12) . . ?
C21 C20 C19 127.9(12) . . ?
C21 C20 C12 126.7(12) . . ?
C19 C20 C12 105.4(10) . . ?
C20 C21 C23 121.4(13) . . ?
C20 C21 C22 127.7(13) . . ?
C23 C21 C22 110.6(12) . . ?
N4 C22 C21 177.9(18) . . ?
N5 C23 C21 175(2) . . ?
C9 C24 C25 114.3(11) . . ?
C9 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C9 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 110.0(12) . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 115.7(15) . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 109.7(15) . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 116.0(17) . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 118.4(11) . . ?
N3 C30 H30A 107.7 . . ?
C31 C30 H30A 107.7 . . ?
N3 C30 H30B 107.7 . . ?
C31 C30 H30B 107.7 . . ?
H30A C30 H30B 107.1 . . ?
C32 C31 C30 123.0(14) . . ?
C32 C31 C36 118.1(14) . . ?
C30 C31 C36 115.7(13) . . ?
C32 C31 H31 96 . . ?
C30 C31 H31 96 . . ?
C36 C31 H31 96 . . ?
C31 C32 C33 133.3(17) . . ?
C31 C32 H32A 103.9 . . ?
C33 C32 H32A 103.9 . . ?
C31 C32 H32B 103.9 . . ?
C33 C32 H32B 103.9 . . ?
H32A C32 H32B 105.4 . . ?
C34 C33 C32 134(2) . . ?
C34 C33 H33A 103.8 . . ?
C32 C33 H33A 103.8 . . ?
C34 C33 H33B 103.8 . . ?
C32 C33 H33B 103.8 . . ?
H33A C33 H33B 105.4 . . ?
C33 C34 C35 124(2) . . ?
C33 C34 H34A 106.4 . . ?
C35 C34 H34A 106.4 . . ?
C33 C34 H34B 106.4 . . ?
C35 C34 H34B 106.4 . . ?
H34A C34 H34B 106.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 111.6(14) . . ?
C37 C36 H36A 109.3 . . ?
C31 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C31 C36 H36B 109.3 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C38 110.6(14) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 100.5(13) . . ?
C39 C38 H38A 111.7 . . ?
C37 C38 H38A 111.7 . . ?
C39 C38 H38B 111.7 . . ?
C37 C38 H38B 111.7 . . ?
H38A C38 H38B 109.4 . . ?
C40 C39 C38 115.1(17) . . ?
C40 C39 H39A 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 110.6(19) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 N1 N6 119.6(11) . . ?
N2 N1 C1 119.6(11) . . ?
N6 N1 C1 120.5(11) . . ?
N1 N6 C42 99.6(10) . . ?
C46 N7 C44 106.4(9) . . ?
C46 N7 C70 117.8(10) . . ?
C44 N7 C70 134.3(10) . . ?
C45 S2 C48 89.7(5) . . ?
C47 Se2 C50 85.8(5) . . ?
N6 C42 C2 111.1(10) . . ?
N6 C42 C43 129.6(12) . . ?
C2 C42 C43 119.2(11) . . ?
C45 C43 C42 132.2(11) . . ?
C45 C43 C44 107.3(9) . . ?
C42 C43 C44 120.5(11) . . ?
C4 C44 N7 133.1(10) . . ?
C4 C44 C43 119.6(10) . . ?
N7 C44 C43 107.3(9) . . ?
C46 C45 C43 107.5(9) . . ?
C46 C45 S2 113.6(8) . . ?
C43 C45 S2 138.8(9) . . ?
N7 C46 C45 111.4(9) . . ?
N7 C46 C47 136.3(10) . . ?
C45 C46 C47 112.3(10) . . ?
C48 C47 C46 111.0(9) . . ?
C48 C47 Se2 112.7(7) . . ?
C46 C47 Se2 136.2(9) . . ?
C49 C48 C47 115.2(10) . . ?
C49 C48 S2 131.3(9) . . ?
C47 C48 S2 113.4(8) . . ?
C50 C49 C48 113.8(10) . . ?
C50 C49 C64 126.6(11) . . ?
C48 C49 C64 119.6(11) . . ?
C49 C50 C51 120.9(10) . . ?
C49 C50 Se2 112.4(8) . . ?
C51 C50 Se2 126.6(9) . . ?
C52 C51 C50 131.6(12) . . ?
C52 C51 H51 114.2 . . ?
C50 C51 H51 114.2 . . ?
C51 C52 C53 125.8(11) . . ?
C51 C52 C60 125.9(11) . . ?
C53 C52 C60 108.2(10) . . ?
O2 C53 C52 130.6(11) . . ?
O2 C53 C54 122.9(12) . . ?
C52 C53 C54 106.5(10) . . ?
C55 C54 C59 124.5(11) . . ?
C55 C54 C53 127.4(11) . . ?
C59 C54 C53 108.0(10) . . ?
C54 C55 C56 118.2(12) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
F3 C56 C57 123.4(12) . . ?
F3 C56 C55 120.6(12) . . ?
C57 C56 C55 115.8(12) . . ?
C58 C57 C56 127.3(13) . . ?
C58 C57 F4 118.9(12) . . ?
C56 C57 F4 113.8(12) . . ?
C57 C58 C59 116.4(12) . . ?
C57 C58 H58 121.8 . . ?
C59 C58 H58 121.8 . . ?
C54 C59 C58 117.6(11) . . ?
C54 C59 C60 111.0(10) . . ?
C58 C59 C60 131.4(11) . . ?
C61 C60 C52 126.6(11) . . ?
C61 C60 C59 127.2(11) . . ?
C52 C60 C59 106.2(10) . . ?
C60 C61 C62 127.1(12) . . ?
C60 C61 C63 120.8(12) . . ?
C62 C61 C63 112.1(12) . . ?
N8 C62 C61 176.8(18) . . ?
N9 C63 C61 174.7(18) . . ?
C49 C64 C65 113.3(12) . . ?
C49 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C49 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C64 108.9(13) . . ?
C66 C65 H65A 109.9 . . ?
C64 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
C64 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C65 C66 C67 110.8(14) . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C66 114.3(14) . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67A 108.7 . . ?
C68 C67 H67B 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 C69 111.4(17) . . ?
C67 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 108 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C70 C71 112.1(10) . . ?
N7 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
N7 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C70 110.0(11) . . ?
C72 C71 C76 110.7(11) . . ?
C70 C71 C76 107.5(11) . . ?
C72 C71 H71 109.6 . . ?
C70 C71 H71 109.6 . . ?
C76 C71 H71 109.6 . . ?
C71 C72 C73 119.6(13) . . ?
C71 C72 H72A 107.4 . . ?
C73 C72 H72A 107.4 . . ?
C71 C72 H72B 107.4 . . ?
C73 C72 H72B 107.4 . . ?
H72A C72 H72B 107 . . ?
C74 C73 C72 115.4(13) . . ?
C74 C73 H73A 108.4 . . ?
C72 C73 H73A 108.4 . . ?
C74 C73 H73B 108.4 . . ?
C72 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 121.0(15) . . ?
C73 C74 H74A 107.1 . . ?
C75 C74 H74A 107.1 . . ?
C73 C74 H74B 107.1 . . ?
C75 C74 H74B 107.1 . . ?
H74A C74 H74B 106.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C71 112.4(12) . . ?
C77 C76 H76A 109.1 . . ?
C71 C76 H76A 109.1 . . ?
C77 C76 H76B 109.1 . . ?
C71 C76 H76B 109.1 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 109.8(12) . . ?
C76 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
C76 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C79 C78 C77 106.4(13) . . ?
C79 C78 H78A 110.4 . . ?
C77 C78 H78A 110.4 . . ?
C79 C78 H78B 110.4 . . ?
C77 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
C80 C79 C78 113.8(16) . . ?
C80 C79 H79A 108.8 . . ?
C78 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C78 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 C81 113.0(18) . . ?
C79 C80 H80A 109 . . ?
C81 C80 H80A 109 . . ?
C79 C80 H80B 109 . . ?
C81 C80 H80B 109 . . ?
H80A C80 H80B 107.8 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N10 C82 H82A 109.5 . . ?
N10 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N10 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N11 N10 N15 119.1(12) . . ?
N11 N10 C82 121.8(12) . . ?
N15 N10 C82 119.1(12) . . ?
N10 N11 C83 101.0(11) . . ?
C87 N12 C85 106.8(10) . . ?
C87 N12 C111 115.8(11) . . ?
C85 N12 C111 133.1(12) . . ?
C89 S3 C86 89.7(6) . . ?
C88 Se3 C91 86.1(5) . . ?
N11 C83 C123 109.2(10) . . ?
N11 C83 C84 130.3(13) . . ?
C123 C83 C84 120.4(12) . . ?
C86 C84 C83 133.1(12) . . ?
C86 C84 C85 105.8(10) . . ?
C83 C84 C85 121.1(11) . . ?
N12 C85 C84 109.0(10) . . ?
N12 C85 C125 133.1(11) . . ?
C84 C85 C125 118.0(11) . . ?
C84 C86 C87 108.6(10) . . ?
C84 C86 S3 137.9(10) . . ?
C87 C86 S3 113.5(9) . . ?
N12 C87 C86 109.7(10) . . ?
N12 C87 C88 137.2(12) . . ?
C86 C87 C88 113.1(10) . . ?
C87 C88 C89 109.1(10) . . ?
C87 C88 Se3 138.5(10) . . ?
C89 C88 Se3 112.4(8) . . ?
C90 C89 C88 115.1(10) . . ?
C90 C89 S3 130.2(10) . . ?
C88 C89 S3 114.7(8) . . ?
C91 C90 C89 114.4(11) . . ?
C91 C90 C105 126.1(11) . . ?
C89 C90 C105 119.5(11) . . ?
C90 C91 C92 120.8(11) . . ?
C90 C91 Se3 111.9(8) . . ?
C92 C91 Se3 127.3(10) . . ?
C93 C92 C91 134.6(13) . . ?
C93 C92 H92 112.7 . . ?
C91 C92 H92 112.7 . . ?
C92 C93 C94 126.2(12) . . ?
C92 C93 C101 125.7(12) . . ?
C94 C93 C101 108.1(10) . . ?
O3 C94 C93 128.8(13) . . ?
O3 C94 C95 123.5(12) . . ?
C93 C94 C95 107.6(11) . . ?
C96 C95 C100 125.0(12) . . ?
C96 C95 C94 127.7(12) . . ?
C100 C95 C94 107.3(11) . . ?
C95 C96 C97 117.8(13) . . ?
C95 C96 H96 121.1 . . ?
C97 C96 H96 121.1 . . ?
F5 C97 C98 123.7(14) . . ?
F5 C97 C96 120.3(13) . . ?
C98 C97 C96 116.1(13) . . ?
C99 C98 F6 118.9(13) . . ?
C99 C98 C97 127.1(13) . . ?
F6 C98 C97 114.0(13) . . ?
C98 C99 C100 115.9(13) . . ?
C98 C99 H99 122.1 . . ?
C100 C99 H99 122.1 . . ?
C95 C100 C99 118.1(12) . . ?
C95 C100 C101 111.4(11) . . ?
C99 C100 C101 130.3(12) . . ?
C102 C101 C100 126.7(12) . . ?
C102 C101 C93 127.6(12) . . ?
C100 C101 C93 105.6(10) . . ?
C101 C102 C103 126.0(13) . . ?
C101 C102 C104 120.3(13) . . ?
C103 C102 C104 113.4(12) . . ?
N13 C103 C102 176.7(18) . . ?
N14 C104 C102 174.3(19) . . ?
C90 C105 C106 116.8(12) . . ?
C90 C105 H10A 108.1 . . ?
C106 C105 H10A 108.1 . . ?
C90 C105 H10B 108.1 . . ?
C106 C105 H10B 108.1 . . ?
H10A C105 H10B 107.3 . . ?
C107 C106 C105 106.2(12) . . ?
C107 C106 H10C 110.5 . . ?
C105 C106 H10C 110.5 . . ?
C107 C106 H10D 110.5 . . ?
C105 C106 H10D 110.5 . . ?
H10C C106 H10D 108.7 . . ?
C106 C107 C108 109.8(14) . . ?
C106 C107 H10E 109.7 . . ?
C108 C107 H10E 109.7 . . ?
C106 C107 H10F 109.7 . . ?
C108 C107 H10F 109.7 . . ?
H10E C107 H10F 108.2 . . ?
C109 C108 C107 114.1(14) . . ?
C109 C108 H10G 108.7 . . ?
C107 C108 H10G 108.7 . . ?
C109 C108 H10H 108.7 . . ?
C107 C108 H10H 108.7 . . ?
H10G C108 H10H 107.6 . . ?
C108 C109 C110 112.7(14) . . ?
C108 C109 H10I 109.1 . . ?
C110 C109 H10I 109.1 . . ?
C108 C109 H10J 109.1 . . ?
C110 C109 H10J 109.1 . . ?
H10I C109 H10J 107.8 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N12 C111 C112 113.9(13) . . ?
N12 C111 H11D 108.8 . . ?
C112 C111 H11D 108.8 . . ?
N12 C111 H11E 108.8 . . ?
C112 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C113 C112 C111 110.6(16) . . ?
C113 C112 C117 113.1(17) . . ?
C111 C112 C117 119.9(17) . . ?
C113 C112 H112 103.7 . . ?
C111 C112 H112 103.7 . . ?
C117 C112 H112 103.7 . . ?
C112 C113 C114 112.2(17) . . ?
C112 C113 H11F 109.2 . . ?
C114 C113 H11F 109.2 . . ?
C112 C113 H11G 109.2 . . ?
C114 C113 H11G 109.2 . . ?
H11F C113 H11G 107.9 . . ?
C115 C114 C113 106.1(17) . . ?
C115 C114 H11H 110.5 . . ?
C113 C114 H11H 110.5 . . ?
C115 C114 H11I 110.5 . . ?
C113 C114 H11I 110.5 . . ?
H11H C114 H11I 108.7 . . ?
C116 C115 C114 113.2(19) . . ?
C116 C115 H11J 108.9 . . ?
C114 C115 H11J 108.9 . . ?
C116 C115 H11K 108.9 . . ?
C114 C115 H11K 108.9 . . ?
H11J C115 H11K 107.7 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11L C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C118 C117 C112 107.5(16) . . ?
C118 C117 H11O 110.2 . . ?
C112 C117 H11O 110.2 . . ?
C118 C117 H11P 110.2 . . ?
C112 C117 H11P 110.2 . . ?
H11O C117 H11P 108.5 . . ?
C117 C118 C119 102.0(17) . . ?
C117 C118 H11Q 111.4 . . ?
C119 C118 H11Q 111.4 . . ?
C117 C118 H11R 111.4 . . ?
C119 C118 H11R 111.4 . . ?
H11Q C118 H11R 109.2 . . ?
C120 C119 C118 111.5(15) . . ?
C120 C119 H11S 109.3 . . ?
C118 C119 H11S 109.3 . . ?
C120 C119 H11T 109.3 . . ?
C118 C119 H11T 109.3 . . ?
H11S C119 H11T 108 . . ?
C121 C120 C119 116.7(19) . . ?
C121 C120 H12A 108.1 . . ?
C119 C120 H12A 108.1 . . ?
C121 C120 H12B 108.1 . . ?
C119 C120 H12B 108.1 . . ?
H12A C120 H12B 107.3 . . ?
C120 C121 C122 106(2) . . ?
C120 C121 H12C 110.5 . . ?
C122 C121 H12C 110.5 . . ?
C120 C121 H12D 110.5 . . ?
C122 C121 H12D 110.5 . . ?
H12C C121 H12D 108.7 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
N10 N15 C123 100.5(11) . . ?
C127 N16 C125 105.9(10) . . ?
C127 N16 C151 116.2(11) . . ?
C125 N16 C151 136.4(12) . . ?
C129 S4 C126 90.3(6) . . ?
C128 Se4 C131 86.3(5) . . ?
N15 C123 C83 110.2(11) . . ?
N15 C123 C124 130.0(13) . . ?
C83 C123 C124 119.9(12) . . ?
C126 C124 C123 132.6(12) . . ?
C126 C124 C125 105.4(10) . . ?
C123 C124 C125 122.0(11) . . ?
N16 C125 C124 109.8(10) . . ?
N16 C125 C85 132.1(11) . . ?
C124 C125 C85 118.1(11) . . ?
C124 C126 C127 109.0(10) . . ?
C124 C126 S4 138.6(10) . . ?
C127 C126 S4 112.4(9) . . ?
N16 C127 C126 109.8(10) . . ?
N16 C127 C128 136.8(12) . . ?
C126 C127 C128 113.4(11) . . ?
C129 C128 C127 109.4(10) . . ?
C129 C128 Se4 112.9(8) . . ?
C127 C128 Se4 137.6(10) . . ?
C130 C129 C128 114.0(11) . . ?
C130 C129 S4 131.6(10) . . ?
C128 C129 S4 114.4(9) . . ?
C129 C130 C131 115.2(11) . . ?
C129 C130 C145 119.4(12) . . ?
C131 C130 C145 125.2(12) . . ?
C130 C131 C132 120.1(11) . . ?
C130 C131 Se4 111.7(9) . . ?
C132 C131 Se4 128.2(10) . . ?
C133 C132 C131 132.6(13) . . ?
C133 C132 H132 113.7 . . ?
C131 C132 H132 113.7 . . ?
C132 C133 C134 126.6(12) . . ?
C132 C133 C141 126.2(12) . . ?
C134 C133 C141 107.1(11) . . ?
O4 C134 C133 127.6(13) . . ?
O4 C134 C135 124.8(13) . . ?
C133 C134 C135 107.6(11) . . ?
C136 C135 C140 123.1(12) . . ?
C136 C135 C134 129.4(12) . . ?
C140 C135 C134 107.5(11) . . ?
C135 C136 C137 120.1(13) . . ?
C135 C136 H136 120 . . ?
C137 C136 H136 120 . . ?
F7 C137 C138 121.9(13) . . ?
F7 C137 C136 122.1(13) . . ?
C138 C137 C136 115.9(13) . . ?
C139 C138 F8 121.0(13) . . ?
C139 C138 C137 125.2(14) . . ?
F8 C138 C137 113.7(13) . . ?
C138 C139 C140 118.2(13) . . ?
C138 C139 H139 120.9 . . ?
C140 C139 H139 120.9 . . ?
C135 C140 C139 117.4(12) . . ?
C135 C140 C141 111.2(11) . . ?
C139 C140 C141 131.1(12) . . ?
C142 C141 C140 126.3(12) . . ?
C142 C141 C133 127.3(12) . . ?
C140 C141 C133 106.4(10) . . ?
C141 C142 C143 125.7(13) . . ?
C141 C142 C144 122.9(13) . . ?
C143 C142 C144 111.4(13) . . ?
N17 C143 C142 178(2) . . ?
N18 C144 C142 177(2) . . ?
C130 C145 C146 109.1(12) . . ?
C130 C145 H14A 109.9 . . ?
C146 C145 H14A 109.9 . . ?
C130 C145 H14B 109.9 . . ?
C146 C145 H14B 109.9 . . ?
H14A C145 H14B 108.3 . . ?
C147 C146 C145 110.1(16) . . ?
C147 C146 H14C 109.7 . . ?
C145 C146 H14C 109.6 . . ?
C147 C146 H14D 109.6 . . ?
C145 C146 H14D 109.6 . . ?
H14C C146 H14D 108.2 . . ?
C146 C147 C148 110.7(16) . . ?
C146 C147 H14E 109.5 . . ?
C148 C147 H14E 109.5 . . ?
C146 C147 H14F 109.5 . . ?
C148 C147 H14F 109.5 . . ?
H14E C147 H14F 108.1 . . ?
C149 C148 C147 115.8(17) . . ?
C149 C148 H14G 108.3 . . ?
C147 C148 H14G 108.3 . . ?
C149 C148 H14H 108.3 . . ?
C147 C148 H14H 108.3 . . ?
H14G C148 H14H 107.4 . . ?
C148 C149 C150 119(2) . . ?
C148 C149 H14I 107.6 . . ?
C150 C149 H14I 107.6 . . ?
C148 C149 H14J 107.6 . . ?
C150 C149 H14J 107.6 . . ?
H14I C149 H14J 107.1 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N16 C151 C152 115.1(13) . . ?
N16 C151 H15D 108.5 . . ?
C152 C151 H15D 108.5 . . ?
N16 C151 H15E 108.5 . . ?
C152 C151 H15E 108.5 . . ?
H15D C151 H15E 107.5 . . ?
C153 C152 C151 116.5(16) . . ?
C153 C152 C157 116.0(16) . . ?
C151 C152 C157 113.4(14) . . ?
C153 C152 H152 102.7 . . ?
C151 C152 H152 102.7 . . ?
C157 C152 H152 102.7 . . ?
C152 C153 C154 121.5(17) . . ?
C152 C153 H15F 107 . . ?
C154 C153 H15F 107 . . ?
C152 C153 H15G 107 . . ?
C154 C153 H15G 107 . . ?
H15F C153 H15G 106.7 . . ?
C155 C154 C153 119.0(18) . . ?
C155 C154 H15H 107.6 . . ?
C153 C154 H15H 107.6 . . ?
C155 C154 H15I 107.6 . . ?
C153 C154 H15I 107.6 . . ?
H15H C154 H15I 107 . . ?
C154 C155 C156 119.2(19) . . ?
C154 C155 H15J 107.5 . . ?
C156 C155 H15J 107.5 . . ?
C154 C155 H15K 107.5 . . ?
C156 C155 H15K 107.5 . . ?
H15J C155 H15K 107 . . ?
C155 C156 H15L 109.5 . . ?
C155 C156 H15M 109.5 . . ?
H15L C156 H15M 109.5 . . ?
C155 C156 H15N 109.5 . . ?
H15L C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
C158 C157 C152 112.8(17) . . ?
C158 C157 H15O 109 . . ?
C152 C157 H15O 109 . . ?
C158 C157 H15P 109 . . ?
C152 C157 H15P 109 . . ?
H15O C157 H15P 107.8 . . ?
C157 C158 C159 110.5(18) . . ?
C157 C158 H15Q 109.6 . . ?
C159 C158 H15Q 109.6 . . ?
C157 C158 H15R 109.6 . . ?
C159 C158 H15R 109.6 . . ?
H15Q C158 H15R 108.1 . . ?
C160 C159 C158 109.4(17) . . ?
C160 C159 H15S 109.8 . . ?
C158 C159 H15S 109.8 . . ?
C160 C159 H15T 109.8 . . ?
C158 C159 H15T 109.8 . . ?
H15S C159 H15T 108.2 . . ?
C161 C160 C159 113.8(19) . . ?
C161 C160 H16A 108.8 . . ?
C159 C160 H16A 108.8 . . ?
C161 C160 H16B 108.8 . . ?
C159 C160 H16B 108.8 . . ?
H16A C160 H16B 107.7 . . ?
C160 C161 C162 114.5(19) . . ?
C160 C161 H16C 108.6 . . ?
C162 C161 H16C 108.6 . . ?
C160 C161 H16D 108.6 . . ?
C162 C161 H16D 108.6 . . ?
H16C C161 H16D 107.6 . . ?
C161 C162 H16F 109.5 . . ?
C161 C162 H16G 109.5 . . ?
H16F C162 H16G 109.5 . . ?
C161 C162 H16H 109.5 . . ?
H16F C162 H16H 109.5 . . ?
H16G C162 H16H 109.5 . . ?
N19 C163 H16X 109.5 . . ?
N19 C163 H16Y 109.5 . . ?
H16X C163 H16Y 109.5 . . ?
N19 C163 H16Z 109.5 . . ?
H16X C163 H16Z 109.5 . . ?
H16Y C163 H16Z 109.5 . . ?
N24 N19 N20 118.8(11) . . ?
N24 N19 C163 120.5(11) . . ?
N20 N19 C163 120.4(11) . . ?
N19 N20 C164 100.0(10) . . ?
C168 N21 C166 107.5(9) . . ?
C168 N21 C192 119.4(10) . . ?
C166 N21 C192 132.9(10) . . ?
C170 S5 C167 91.0(6) . . ?
C169 Se5 C172 86.2(5) . . ?
N20 C164 C204 110.7(10) . . ?
N20 C164 C165 128.4(12) . . ?
C204 C164 C165 120.7(11) . . ?
C167 C165 C164 133.1(11) . . ?
C167 C165 C166 106.2(10) . . ?
C164 C165 C166 120.6(11) . . ?
N21 C166 C165 108.1(10) . . ?
N21 C166 C206 133.5(10) . . ?
C165 C166 C206 118.3(10) . . ?
C165 C167 C168 108.9(10) . . ?
C165 C167 S5 139.6(9) . . ?
C168 C167 S5 111.5(8) . . ?
N21 C168 C167 109.2(9) . . ?
N21 C168 C169 136.8(11) . . ?
C167 C168 C169 114.0(10) . . ?
C170 C169 C168 109.8(10) . . ?
C170 C169 Se5 112.8(8) . . ?
C168 C169 Se5 137.3(9) . . ?
C171 C170 C169 114.1(10) . . ?
C171 C170 S5 132.1(10) . . ?
C169 C170 S5 113.7(8) . . ?
C172 C171 C170 115.1(11) . . ?
C172 C171 C186 124.9(11) . . ?
C170 C171 C186 119.4(11) . . ?
C171 C172 C173 121.2(11) . . ?
C171 C172 Se5 111.6(8) . . ?
C173 C172 Se5 126.9(10) . . ?
C174 C173 C172 132.3(12) . . ?
C174 C173 H173 113.8 . . ?
C172 C173 H173 113.8 . . ?
C173 C174 C175 127.8(12) . . ?
C173 C174 C182 123.9(11) . . ?
C175 C174 C182 108.2(10) . . ?
O5 C175 C174 128.9(12) . . ?
O5 C175 C176 124.4(12) . . ?
C174 C175 C176 106.7(11) . . ?
C177 C176 C181 124.2(12) . . ?
C177 C176 C175 127.5(12) . . ?
C181 C176 C175 108.3(11) . . ?
C176 C177 C178 118.3(13) . . ?
C176 C177 H177 120.8 . . ?
C178 C177 H177 120.8 . . ?
F9 C178 C179 124.5(13) . . ?
F9 C178 C177 119.7(13) . . ?
C179 C178 C177 115.8(13) . . ?
C180 C179 F10 118.9(13) . . ?
C180 C179 C178 127.4(13) . . ?
F10 C179 C178 113.6(13) . . ?
C179 C180 C181 115.9(13) . . ?
C179 C180 H180 122 . . ?
C181 C180 H180 122 . . ?
C176 C181 C180 118.3(11) . . ?
C176 C181 C182 110.9(11) . . ?
C180 C181 C182 130.8(12) . . ?
C183 C182 C181 126.1(12) . . ?
C183 C182 C174 128.0(12) . . ?
C181 C182 C174 105.9(10) . . ?
C182 C183 C184 127.5(13) . . ?
C182 C183 C185 120.4(13) . . ?
C184 C183 C185 112.1(13) . . ?
N22 C184 C183 177(2) . . ?
N23 C185 C183 179(2) . . ?
C171 C186 C187 111.0(12) . . ?
C171 C186 H18A 109.4 . . ?
C187 C186 H18A 109.4 . . ?
C171 C186 H18B 109.4 . . ?
C187 C186 H18B 109.4 . . ?
H18A C186 H18B 108 . . ?
C188 C187 C186 110.8(13) . . ?
C188 C187 H18C 109.5 . . ?
C186 C187 H18C 109.5 . . ?
C188 C187 H18D 109.5 . . ?
C186 C187 H18D 109.5 . . ?
H18C C187 H18D 108.1 . . ?
C187 C188 C189 107.6(14) . . ?
C187 C188 H18E 110.2 . . ?
C189 C188 H18E 110.2 . . ?
C187 C188 H18F 110.2 . . ?
C189 C188 H18F 110.2 . . ?
H18E C188 H18F 108.5 . . ?
C190 C189 C188 110.7(15) . . ?
C190 C189 H18G 109.5 . . ?
C188 C189 H18G 109.5 . . ?
C190 C189 H18H 109.5 . . ?
C188 C189 H18H 109.5 . . ?
H18G C189 H18H 108.1 . . ?
C189 C190 C191 112.2(17) . . ?
C189 C190 H19A 109.2 . . ?
C191 C190 H19A 109.2 . . ?
C189 C190 H19B 109.2 . . ?
C191 C190 H19B 109.2 . . ?
H19A C190 H19B 107.9 . . ?
C190 C191 H19C 109.5 . . ?
C190 C191 H19D 109.5 . . ?
H19C C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
H19C C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
N21 C192 C193 117.5(10) . . ?
N21 C192 H19F 107.9 . . ?
C193 C192 H19F 107.9 . . ?
N21 C192 H19G 107.9 . . ?
C193 C192 H19G 107.9 . . ?
H19F C192 H19G 107.2 . . ?
C194 C193 C192 123.6(12) . . ?
C194 C193 C198 119.1(13) . . ?
C192 C193 C198 111.6(12) . . ?
C194 C193 H193 97.9 . . ?
C192 C193 H193 97.9 . . ?
C198 C193 H193 97.9 . . ?
C193 C194 C195 124.1(13) . . ?
C193 C194 H19H 106.3 . . ?
C195 C194 H19H 106.3 . . ?
C193 C194 H19I 106.3 . . ?
C195 C194 H19I 106.3 . . ?
H19H C194 H19I 106.4 . . ?
C196 C195 C194 119.6(13) . . ?
C196 C195 H19J 107.4 . . ?
C194 C195 H19J 107.4 . . ?
C196 C195 H19K 107.4 . . ?
C194 C195 H19K 107.4 . . ?
H19J C195 H19K 106.9 . . ?
C195 C196 C197 120.5(16) . . ?
C195 C196 H19L 107.2 . . ?
C197 C196 H19L 107.2 . . ?
C195 C196 H19M 107.2 . . ?
C197 C196 H19M 107.2 . . ?
H19L C196 H19M 106.8 . . ?
C196 C197 H19N 109.5 . . ?
C196 C197 H19O 109.5 . . ?
H19N C197 H19O 109.5 . . ?
C196 C197 H19P 109.5 . . ?
H19N C197 H19P 109.5 . . ?
H19O C197 H19P 109.5 . . ?
C199 C198 C193 108.9(13) . . ?
C199 C198 H19Q 109.9 . . ?
C193 C198 H19Q 109.9 . . ?
C199 C198 H19R 109.9 . . ?
C193 C198 H19R 109.9 . . ?
H19Q C198 H19R 108.3 . . ?
C198 C199 C200 106.3(13) . . ?
C198 C199 H19S 110.5 . . ?
C200 C199 H19S 110.5 . . ?
C198 C199 H19T 110.5 . . ?
C200 C199 H19T 110.5 . . ?
H19S C199 H19T 108.7 . . ?
C201 C200 C199 106.4(13) . . ?
C201 C200 H20A 110.4 . . ?
C199 C200 H20A 110.4 . . ?
C201 C200 H20B 110.4 . . ?
C199 C200 H20B 110.4 . . ?
H20A C200 H20B 108.6 . . ?
C202 C201 C200 109.4(14) . . ?
C202 C201 H20C 109.8 . . ?
C200 C201 H20C 109.8 . . ?
C202 C201 H20D 109.8 . . ?
C200 C201 H20D 109.8 . . ?
H20C C201 H20D 108.2 . . ?
C201 C202 C203 110.5(16) . . ?
C201 C202 H20E 109.6 . . ?
C203 C202 H20E 109.6 . . ?
C201 C202 H20F 109.6 . . ?
C203 C202 H20F 109.6 . . ?
H20E C202 H20F 108.1 . . ?
C202 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C202 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
N19 N24 C204 100.4(10) . . ?
C208 N25 C206 107.5(9) . . ?
C208 N25 C232 117.8(10) . . ?
C206 N25 C232 132.4(10) . . ?
C210 S6 C207 90.2(5) . . ?
C209 Se6 C212 85.9(5) . . ?
N24 C204 C164 110.1(10) . . ?
N24 C204 C205 129.2(12) . . ?
C164 C204 C205 120.5(11) . . ?
C207 C205 C204 132.8(11) . . ?
C207 C205 C206 106.0(9) . . ?
C204 C205 C206 121.2(11) . . ?
N25 C206 C205 108.4(10) . . ?
N25 C206 C166 133.5(10) . . ?
C205 C206 C166 118.0(10) . . ?
C205 C207 C208 109.7(9) . . ?
C205 C207 S6 138.8(9) . . ?
C208 C207 S6 111.5(8) . . ?
N25 C208 C207 108.3(9) . . ?
N25 C208 C209 137.0(10) . . ?
C207 C208 C209 114.7(9) . . ?
C208 C209 C210 109.2(9) . . ?
C208 C209 Se6 137.6(9) . . ?
C210 C209 Se6 112.9(8) . . ?
C211 C210 C209 114.7(10) . . ?
C211 C210 S6 130.7(9) . . ?
C209 C210 S6 114.3(8) . . ?
C210 C211 C212 113.5(10) . . ?
C210 C211 C226 120.1(11) . . ?
C212 C211 C226 126.4(11) . . ?
C211 C212 C213 119.7(10) . . ?
C211 C212 Se6 112.9(8) . . ?
C213 C212 Se6 127.4(9) . . ?
C214 C213 C212 133.0(12) . . ?
C214 C213 H213 113.5 . . ?
C212 C213 H213 113.5 . . ?
C213 C214 C215 126.4(12) . . ?
C213 C214 C222 125.4(11) . . ?
C215 C214 C222 108.0(10) . . ?
O6 C215 C214 129.1(12) . . ?
O6 C215 C216 123.1(12) . . ?
C214 C215 C216 107.6(11) . . ?
C221 C216 C217 125.9(12) . . ?
C221 C216 C215 106.2(11) . . ?
C217 C216 C215 127.8(12) . . ?
C216 C217 C218 117.2(13) . . ?
C216 C217 H217 121.4 . . ?
C218 C217 H217 121.4 . . ?
F11 C218 C219 124.3(14) . . ?
F11 C218 C217 119.9(14) . . ?
C219 C218 C217 115.7(13) . . ?
C220 C219 C218 127.8(14) . . ?
C220 C219 F12 120.0(14) . . ?
C218 C219 F12 112.1(13) . . ?
C219 C220 C221 116.1(13) . . ?
C219 C220 H220 122 . . ?
C221 C220 H220 122 . . ?
C216 C221 C220 117.2(12) . . ?
C216 C221 C222 112.9(11) . . ?
C220 C221 C222 129.7(12) . . ?
C223 C222 C221 128.1(12) . . ?
C223 C222 C214 126.7(12) . . ?
C221 C222 C214 105.1(10) . . ?
C222 C223 C224 126.5(14) . . ?
C222 C223 C225 119.9(14) . . ?
C224 C223 C225 113.5(13) . . ?
N26 C224 C223 175(2) . . ?
N27 C225 C223 177(2) . . ?
C211 C226 C227 111.7(10) . . ?
C211 C226 H22A 109.3 . . ?
C227 C226 H22A 109.3 . . ?
C211 C226 H22B 109.3 . . ?
C227 C226 H22B 109.3 . . ?
H22A C226 H22B 107.9 . . ?
C228 C227 C226 113.3(12) . . ?
C228 C227 H22C 108.9 . . ?
C226 C227 H22C 108.9 . . ?
C228 C227 H22D 108.9 . . ?
C226 C227 H22D 108.9 . . ?
H22C C227 H22D 107.7 . . ?
C227 C228 C229 109.6(13) . . ?
C227 C228 H22E 109.7 . . ?
C229 C228 H22E 109.7 . . ?
C227 C228 H22F 109.7 . . ?
C229 C228 H22F 109.7 . . ?
H22E C228 H22F 108.2 . . ?
C230 C229 C228 110.9(15) . . ?
C230 C229 H22G 109.5 . . ?
C228 C229 H22G 109.5 . . ?
C230 C229 H22H 109.5 . . ?
C228 C229 H22H 109.5 . . ?
H22G C229 H22H 108.1 . . ?
C229 C230 C231 117.4(16) . . ?
C229 C230 H23A 108 . . ?
C231 C230 H23A 108 . . ?
C229 C230 H23B 108 . . ?
C231 C230 H23B 108 . . ?
H23A C230 H23B 107.2 . . ?
C230 C231 H23C 109.5 . . ?
C230 C231 H23D 109.5 . . ?
H23C C231 H23D 109.5 . . ?
C230 C231 H23E 109.5 . . ?
H23C C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
N25 C232 C233 116.3(10) . . ?
N25 C232 H23F 108.2 . . ?
C233 C232 H23F 108.2 . . ?
N25 C232 H23G 108.2 . . ?
C233 C232 H23G 108.2 . . ?
H23F C232 H23G 107.4 . . ?
C234 C233 C232 110.1(12) . . ?
C234 C233 C238 107.6(12) . . ?
C232 C233 C238 108.5(13) . . ?
C234 C233 H233 110.2 . . ?
C232 C233 H233 110.2 . . ?
C238 C233 H233 110.2 . . ?
C235 C234 C233 117.4(13) . . ?
C235 C234 H23H 108 . . ?
C233 C234 H23H 108 . . ?
C235 C234 H23I 108 . . ?
C233 C234 H23I 108 . . ?
H23H C234 H23I 107.2 . . ?
C234 C235 C236 117.6(13) . . ?
C234 C235 H23J 107.9 . . ?
C236 C235 H23J 107.9 . . ?
C234 C235 H23K 107.9 . . ?
C236 C235 H23K 107.9 . . ?
H23J C235 H23K 107.2 . . ?
C235 C236 C237 116.6(15) . . ?
C235 C236 H23L 108.1 . . ?
C237 C236 H23L 108.1 . . ?
C235 C236 H23M 108.1 . . ?
C237 C236 H23M 108.1 . . ?
H23L C236 H23M 107.3 . . ?
C236 C237 H23N 109.5 . . ?
C236 C237 H23O 109.5 . . ?
H23N C237 H23O 109.5 . . ?
C236 C237 H23P 109.5 . . ?
H23N C237 H23P 109.5 . . ?
H23O C237 H23P 109.5 . . ?
C239 C238 C233 110.0(15) . . ?
C239 C238 H23Q 109.7 . . ?
C233 C238 H23Q 109.7 . . ?
C239 C238 H23R 109.7 . . ?
C233 C238 H23R 109.7 . . ?
H23Q C238 H23R 108.2 . . ?
C238 C239 C240 106.9(17) . . ?
C238 C239 H23S 110.3 . . ?
C240 C239 H23S 110.3 . . ?
C238 C239 H23T 110.3 . . ?
C240 C239 H23T 110.3 . . ?
H23S C239 H23T 108.6 . . ?
C239 C240 C241 108.2(17) . . ?
C239 C240 H24C 110.1 . . ?
C241 C240 H24C 110.1 . . ?
C239 C240 H24D 110.1 . . ?
C241 C240 H24D 110.1 . . ?
H24C C240 H24D 108.4 . . ?
C242 C241 C240 107.1(18) . . ?
C242 C241 H24E 110.3 . . ?
C240 C241 H24E 110.3 . . ?
C242 C241 H24F 110.3 . . ?
C240 C241 H24F 110.3 . . ?
H24E C241 H24F 108.5 . . ?
C241 C242 C243 117(2) . . ?
C241 C242 H24G 108.1 . . ?
C243 C242 H24G 108.1 . . ?
C241 C242 H24H 108.1 . . ?
C243 C242 H24H 108.1 . . ?
H24G C242 H24H 107.3 . . ?
C242 C243 H24I 109.5 . . ?
C242 C243 H24J 109.5 . . ?
H24I C243 H24J 109.5 . . ?
C242 C243 H24K 109.5 . . ?
H24I C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?



# END of CIF
