# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ga_CHEM0781_sq
_database_code_depnum_ccdc_archive 'CCDC 1960933'
loop_
_audit_author_name
_audit_author_address
'Kam-Hung Low'
;University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_publ_author.id_iucr             
;
IUCR19384
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H90 B2 F10 O4 S4, C6 H5 Cl'
_chemical_formula_sum            'C87 H95 B2 Cl F10 O4 S4'
_chemical_formula_weight         1579.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   48.916(3)
_cell_length_b                   48.916(3)
_cell_length_c                   13.7593(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32923(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7842
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      58.91

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             13280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.281
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Excillum MetalJet D2'
_diffrn_measurement_device_type  
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            120627
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         52.977
_diffrn_reflns_theta_full        52.977
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14349
_reflns_number_gt                8009
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_refine_special_details          
;
 Refined as a 2-component inversion twin.

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.001       446       230 ' '
   2  0.000  0.500  0.739       447       230 ' '
   3  0.500  0.000  0.248       446       230 ' '
   4  0.500  0.500 -0.003       446       230 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           

There are chlorobenzene solvent molecules co-crystallized in the 
lattice. The severely disordered solvent molecules cannot not be 
included in the structure model. The void electron counts from 
PLATON/SQUEEZE calculation are consistent to the presence of a 
chlorobenzene solvnet molecule per asymmetric unit.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1886P)²+18.7100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diff
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(8)
_chemical_absolute_configuration .
_refine_ls_number_reflns         14349
_refine_ls_number_parameters     1260
_refine_ls_number_restraints     3402
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0979
_refine_ls_wR_factor_ref         0.3243
_refine_ls_wR_factor_gt          0.2642
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.85337(14) 0.68123(15) 0.5037(4) 0.043(3) Uani 1 1 d D . . . .
C3 C 0.82777(14) 0.69371(13) 0.5026(4) 0.039(3) Uani 1 1 d D . . . .
C4 C 0.82470(17) 0.72198(14) 0.5028(7) 0.037(3) Uani 1 1 d D . . . .
H4 H 0.807075 0.730140 0.503732 0.045 Uiso 1 1 calc R U . . .
C5 C 0.84806(13) 0.73780(17) 0.5015(9) 0.039(3) Uani 1 1 d D . . . .
H5 H 0.846409 0.757144 0.502883 0.047 Uiso 1 1 calc R U . . .
C6 C 0.87431(14) 0.72593(14) 0.4981(8) 0.037(3) Uani 1 1 d D . . . .
C7 C 0.87678(17) 0.69737(14) 0.4968(9) 0.049(3) Uani 1 1 d D . . . .
H7 H 0.894272 0.689076 0.491268 0.058 Uiso 1 1 calc R U . . .
S1 S 0.99441(6) 0.73609(7) 0.5011(2) 0.0440(8) Uani 1 1 d D . . . .
S2 S 0.93105(6) 0.73065(6) 0.5043(2) 0.0418(8) Uani 1 1 d D . . . .
F1 F 1.07277(16) 0.67522(15) 0.4696(6) 0.064(2) Uani 1 1 d D . . . .
F2 F 1.07312(16) 0.68816(17) 0.6291(5) 0.063(2) Uani 1 1 d D . . . .
O1 O 1.09868(15) 0.71250(14) 0.5162(7) 0.054(2) Uani 1 1 d D . . . .
O2 O 1.04826(15) 0.71390(14) 0.5179(7) 0.054(2) Uani 1 1 d D . . . .
B1 B 1.07306(18) 0.69677(18) 0.5328(6) 0.054(4) Uani 1 1 d D . . . .
C8 C 0.89822(12) 0.74354(14) 0.4947(7) 0.039(3) Uani 1 1 d D . . . .
C9 C 0.89891(17) 0.77150(15) 0.4846(9) 0.046(3) Uani 1 1 d D . . . .
H9 H 0.882967 0.782539 0.481084 0.056 Uiso 1 1 calc R U . . .
C10 C 0.92585(14) 0.78219(17) 0.4799(10) 0.049(3) Uani 1 1 d D . . . .
H10 H 0.929721 0.801014 0.469991 0.058 Uiso 1 1 calc R U . . .
C11 C 0.94566(12) 0.76275(13) 0.4909(7) 0.042(3) Uani 1 1 d D . . . .
C12 C 0.97511(12) 0.76537(13) 0.4939(8) 0.044(3) Uani 1 1 d D . . . .
C13 C 0.99162(14) 0.78903(13) 0.4875(6) 0.048(3) Uani 1 1 d D . . . .
C14 C 1.01907(15) 0.78223(16) 0.4934(9) 0.052(4) Uani 1 1 d D . . . .
H14 H 1.033170 0.795579 0.492483 0.063 Uiso 1 1 calc R U . . .
C15 C 1.02437(12) 0.75449(14) 0.5007(7) 0.043(3) Uani 1 1 d D . . . .
C16 C 1.04987(13) 0.74029(15) 0.5050(9) 0.044(3) Uani 1 1 d D . . . .
C17 C 1.07532(13) 0.75366(17) 0.5034(9) 0.044(3) Uani 1 1 d D . . . .
H17 H 1.076020 0.773047 0.500130 0.053 Uiso 1 1 calc R U . . .
C18 C 1.09909(13) 0.73894(15) 0.5064(8) 0.045(3) Uani 1 1 d D . . . .
C19 C 1.12660(13) 0.75167(13) 0.5018(8) 0.048(3) Uani 1 1 d D . . . .
C20 C 1.13078(16) 0.77978(14) 0.5030(8) 0.051(3) Uani 1 1 d D . . . .
H20 H 1.115286 0.791481 0.502882 0.062 Uiso 1 1 calc R U . . .
C21 C 1.15667(13) 0.79148(18) 0.5044(8) 0.061(4) Uani 1 1 d D . . . .
H21 H 1.159062 0.810712 0.508964 0.073 Uiso 1 1 calc R U . . .
C22 C 1.17892(15) 0.77387(15) 0.4990(8) 0.065(4) Uani 1 1 d D . . . .
C23 C 1.17523(15) 0.74572(15) 0.4950(9) 0.066(4) Uani 1 1 d D . . . .
H23 H 1.190714 0.734048 0.491331 0.079 Uiso 1 1 calc R U . . .
C24 C 1.14915(12) 0.73444(17) 0.4963(8) 0.056(4) Uani 1 1 d D . . . .
H24 H 1.146764 0.715184 0.493507 0.067 Uiso 1 1 calc R U . . .
C25 C 1.20672(15) 0.78619(17) 0.5022(5) 0.082(5) Uani 1 1 d D . . . .
F5 F 1.2132(8) 0.8042(6) 0.433(2) 0.101(4) Uani 0.167(10) 1 d D U P A 1
F6 F 1.2116(8) 0.7978(8) 0.5881(15) 0.091(4) Uani 0.167(10) 1 d D U P A 1
F7 F 1.2237(6) 0.7650(5) 0.493(3) 0.067(3) Uani 0.167(10) 1 d D U P A 1
F5B F 1.2055(2) 0.8133(2) 0.4927(9) 0.101(4) Uani 0.833(10) 1 d D . P A 2
F6B F 1.2191(2) 0.7808(2) 0.5863(7) 0.091(4) Uani 0.833(10) 1 d D . P A 2
F7B F 1.22240(18) 0.77663(19) 0.4307(7) 0.067(3) Uani 0.833(10) 1 d D . P A 2
C26 C 0.81925(15) 0.64687(14) 0.5039(4) 0.043(3) Uani 1 1 d D . . . .
C27 C 0.80686(13) 0.67252(14) 0.5018(5) 0.041(3) Uani 1 1 d D . . . .
C28 C 0.77849(15) 0.67432(17) 0.4999(8) 0.046(3) Uani 1 1 d D . . . .
H28 H 0.770037 0.691800 0.499781 0.055 Uiso 1 1 calc R U . . .
C29 C 0.76241(18) 0.65114(14) 0.4982(9) 0.044(3) Uani 1 1 d D . . . .
H29 H 0.743049 0.652715 0.497697 0.053 Uiso 1 1 calc R U . . .
C30 C 0.77480(14) 0.62511(14) 0.4970(9) 0.041(3) Uani 1 1 d D . . . .
C31 C 0.80342(14) 0.62324(15) 0.4981(7) 0.038(3) Uani 1 1 d D . . . .
H31 H 0.812010 0.605852 0.494889 0.045 Uiso 1 1 calc R U . . .
S3_1 S 0.77044(12) 0.56822(13) 0.5024(19) 0.0374(15) Uani 0.427(4) 1 d D U P B
1
C32_1 C 0.75754(16) 0.60113(15) 0.5077(17) 0.039(3) Uani 0.427(4) 1 d D U P B 1
C33_1 C 0.72984(19) 0.60024(17) 0.524(3) 0.041(4) Uani 0.427(4) 1 d D U P B 1
H33_1 H 0.719006 0.616144 0.533846 0.049 Uiso 0.427(4) 1 calc R U P B 1
C34_1 C 0.7189(2) 0.57336(14) 0.526(4) 0.042(3) Uani 0.427(4) 1 d D U P B 1
H34_1 H 0.700050 0.569539 0.534635 0.050 Uiso 0.427(4) 1 calc R U P B 1
C35_1 C 0.73834(15) 0.55353(12) 0.515(2) 0.040(3) Uani 0.427(4) 1 d D U P B 1
S4_1 S 0.76525(10) 0.50472(10) 0.499(2) 0.0376(15) Uani 0.427(4) 1 d D U P B 1
B2_1 B 0.80542(19) 0.42589(19) 0.4777(9) 0.041(2) Uani 0.427(4) 1 d D U P B 1
F3_1 F 0.8144(4) 0.4261(5) 0.3818(9) 0.046(3) Uani 0.427(4) 1 d D U P B 1
F4_1 F 0.8268(2) 0.4275(3) 0.5415(12) 0.046(3) Uani 0.427(4) 1 d D U P B 1
O3_1 O 0.78793(15) 0.45044(16) 0.4926(18) 0.040(2) Uani 0.427(4) 1 d D U P B 1
O4_1 O 0.78923(16) 0.40053(16) 0.4936(18) 0.043(2) Uani 0.427(4) 1 d D U P B 1
C36_1 C 0.73609(15) 0.52407(13) 0.510(3) 0.039(3) Uani 0.427(4) 1 d D U P B 1
C37_1 C 0.71262(13) 0.50722(14) 0.5119(17) 0.047(3) Uani 0.427(4) 1 d D U P B 1
C38_1 C 0.71936(16) 0.47970(15) 0.511(3) 0.039(4) Uani 0.427(4) 1 d D U P B 1
H38_1 H 0.706086 0.465572 0.515005 0.046 Uiso 0.427(4) 1 calc R U P B 1
C39_1 C 0.74714(15) 0.47460(13) 0.503(2) 0.038(3) Uani 0.427(4) 1 d D U P B 1
C40_1 C 0.76131(16) 0.44913(13) 0.497(3) 0.036(3) Uani 0.427(4) 1 d D U P B 1
C41_1 C 0.7474(2) 0.42403(13) 0.504(4) 0.040(4) Uani 0.427(4) 1 d D U P B 1
H41_1 H 0.728077 0.423349 0.510637 0.048 Uiso 0.427(4) 1 calc R U P B 1
C42_1 C 0.76271(18) 0.40065(13) 0.500(2) 0.039(3) Uani 0.427(4) 1 d D U P B 1
F8_1 F 0.7295(3) 0.2750(3) 0.5570(12) 0.063(4) Uani 0.427(4) 1 d D U P B 1
F9_1 F 0.7196(4) 0.2808(3) 0.4109(9) 0.055(3) Uani 0.427(4) 1 d D U P B 1
F10_1 F 0.6892(2) 0.2917(3) 0.5154(13) 0.049(3) Uani 0.427(4) 1 d D U P B 1
C43_1 C 0.75067(19) 0.37280(11) 0.498(2) 0.043(3) Uani 0.427(4) 1 d DG U P B 1
C44_1 C 0.72242(19) 0.36971(14) 0.500(2) 0.043(4) Uani 0.427(4) 1 d DG U P B 1
H44_1 H 0.710937 0.385374 0.499251 0.051 Uiso 0.427(4) 1 calc R U P B 1
C45_1 C 0.71098(17) 0.34371(17) 0.501(2) 0.042(4) Uani 0.427(4) 1 d DG U P B 1
H45_1 H 0.691672 0.341595 0.501882 0.050 Uiso 0.427(4) 1 calc R U P B 1
C46_1 C 0.7278(2) 0.32079(12) 0.5016(16) 0.047(4) Uani 0.427(4) 1 d DG U P B 1
C47_1 C 0.7560(2) 0.32388(12) 0.500(2) 0.042(4) Uani 0.427(4) 1 d DG U P B 1
H47_1 H 0.767507 0.308218 0.500749 0.051 Uiso 0.427(4) 1 calc R U P B 1
C48_1 C 0.76747(17) 0.34989(15) 0.499(3) 0.044(4) Uani 0.427(4) 1 d DG U P B 1
H48_1 H 0.786773 0.351998 0.498116 0.052 Uiso 0.427(4) 1 calc R U P B 1
C49_1 C 0.7163(2) 0.29264(16) 0.4985(9) 0.053(3) Uani 0.427(4) 1 d D U P B 1
C58_1 C 0.6834(2) 0.5179(5) 0.5137(12) 0.063(4) Uani 0.427(4) 1 d D U P B 1
H58A_1 H 0.682437 0.533695 0.558406 0.075 Uiso 0.427(4) 1 calc R U P B 1
H58B_1 H 0.671307 0.503410 0.539874 0.075 Uiso 0.427(4) 1 calc R U P B 1
C59_1 C 0.6724(2) 0.5270(7) 0.4098(12) 0.077(4) Uani 0.427(4) 1 d D U P B 1
H59A_1 H 0.682712 0.542908 0.385192 0.093 Uiso 0.427(4) 1 calc R U P B 1
H59B_1 H 0.674033 0.511811 0.362465 0.093 Uiso 0.427(4) 1 calc R U P B 1
C60_1 C 0.6411(3) 0.5347(7) 0.4265(11) 0.099(5) Uani 0.427(4) 1 d D U P B 1
H60A_1 H 0.630932 0.519034 0.454171 0.119 Uiso 0.427(4) 1 calc R U P B 1
H60B_1 H 0.639458 0.550449 0.471428 0.119 Uiso 0.427(4) 1 calc R U P B 1
C61_1 C 0.6296(4) 0.5424(6) 0.3218(12) 0.124(5) Uani 0.427(4) 1 d D U P B 1
H61A_1 H 0.626778 0.562353 0.316096 0.149 Uiso 0.427(4) 1 calc R U P B 1
H61B_1 H 0.612061 0.532978 0.309282 0.149 Uiso 0.427(4) 1 calc R U P B 1
C62_1 C 0.6524(4) 0.5323(4) 0.2473(12) 0.144(6) Uani 0.427(4) 1 d D U P B 1
H62A_1 H 0.670949 0.536488 0.272362 0.173 Uiso 0.427(4) 1 calc R U P B 1
H62B_1 H 0.650116 0.541327 0.183425 0.173 Uiso 0.427(4) 1 calc R U P B 1
C63_1 C 0.6481(5) 0.5002(4) 0.238(2) 0.156(6) Uani 0.427(4) 1 d D U P B 1
H63A_1 H 0.662715 0.491854 0.198181 0.187 Uiso 0.427(4) 1 calc R U P B 1
H63B_1 H 0.648127 0.491454 0.303056 0.187 Uiso 0.427(4) 1 calc R U P B 1
C64_1 C 0.6191(5) 0.4966(4) 0.187(3) 0.162(7) Uani 0.427(4) 1 d D U P B 1
H64A_1 H 0.604338 0.503919 0.228759 0.195 Uiso 0.427(4) 1 calc R U P B 1
H64B_1 H 0.618697 0.506260 0.123807 0.195 Uiso 0.427(4) 1 calc R U P B 1
C65_1 C 0.6156(7) 0.4645(4) 0.172(4) 0.175(10) Uani 0.427(4) 1 d D U P B 1
H65A_1 H 0.597971 0.460863 0.140391 0.263 Uiso 0.427(4) 1 calc R U P B 1
H65B_1 H 0.630415 0.457647 0.130756 0.263 Uiso 0.427(4) 1 calc R U P B 1
H65C_1 H 0.616141 0.455320 0.235084 0.263 Uiso 0.427(4) 1 calc R U P B 1
S3_2 S 0.76726(17) 0.56991(18) 0.495(3) 0.0374(15) Uani 0.297(4) 1 d D . P B 2
C32_2 C 0.7549(2) 0.60304(18) 0.500(2) 0.039(3) Uani 0.297(4) 1 d D . P B 2
C33_2 C 0.7269(2) 0.60263(19) 0.508(5) 0.041(4) Uani 0.297(4) 1 d D . P B 2
H33_2 H 0.715966 0.618659 0.506040 0.049 Uiso 0.297(4) 1 calc R U P B 2
C34_2 C 0.7159(3) 0.57599(17) 0.520(5) 0.042(3) Uani 0.297(4) 1 d D . P B 2
H34_2 H 0.697232 0.572551 0.534323 0.050 Uiso 0.297(4) 1 calc R U P B 2
C35_2 C 0.7350(2) 0.55579(16) 0.509(3) 0.040(3) Uani 0.297(4) 1 d D . P B 2
S4_2 S 0.76088(15) 0.50655(14) 0.4900(19) 0.0376(15) Uani 0.297(4) 1 d D . P B
2
B2_2 B 0.7993(2) 0.4268(2) 0.4650(14) 0.041(2) Uani 0.297(4) 1 d D . P B 2
F3_2 F 0.8080(5) 0.4266(6) 0.3688(13) 0.046(3) Uani 0.297(4) 1 d D . P B 2
F4_2 F 0.8209(3) 0.4281(4) 0.5278(17) 0.046(3) Uani 0.297(4) 1 d D . P B 2
O3_2 O 0.7824(2) 0.45176(19) 0.480(3) 0.040(2) Uani 0.297(4) 1 d D . P B 2
O4_2 O 0.7827(2) 0.4018(2) 0.483(2) 0.043(2) Uani 0.297(4) 1 d D . P B 2
C36_2 C 0.73220(19) 0.52636(16) 0.506(4) 0.039(3) Uani 0.297(4) 1 d D . P B 2
C37_2 C 0.70842(15) 0.50995(18) 0.508(2) 0.047(3) Uani 0.297(4) 1 d D . P B 2
C38_2 C 0.7144(2) 0.4825(2) 0.497(4) 0.039(4) Uani 0.297(4) 1 d D . P B 2
H38_2 H 0.700754 0.468725 0.492473 0.046 Uiso 0.297(4) 1 calc R U P B 2
C39_2 C 0.7421(2) 0.47679(16) 0.491(2) 0.038(3) Uani 0.297(4) 1 d D . P B 2
C40_2 C 0.7558(2) 0.45104(18) 0.486(3) 0.036(3) Uani 0.297(4) 1 d D . P B 2
C41_2 C 0.7413(2) 0.42624(18) 0.492(4) 0.040(4) Uani 0.297(4) 1 d D . P B 2
H41_2 H 0.721936 0.425918 0.493913 0.048 Uiso 0.297(4) 1 calc R U P B 2
C42_2 C 0.7563(2) 0.40260(18) 0.493(3) 0.039(3) Uani 0.297(4) 1 d D . P B 2
F8_2 F 0.7188(4) 0.2786(3) 0.5652(14) 0.063(4) Uani 0.297(4) 1 d D . P B 2
F9_2 F 0.6810(3) 0.2959(4) 0.5305(15) 0.055(3) Uani 0.297(4) 1 d D . P B 2
F10_2 F 0.7068(4) 0.2844(4) 0.4118(11) 0.049(3) Uani 0.297(4) 1 d D . P B 2
C43_2 C 0.7438(3) 0.37505(16) 0.503(3) 0.043(3) Uani 0.297(4) 1 d DG . P B 2
C44_2 C 0.7156(3) 0.37267(19) 0.510(3) 0.043(4) Uani 0.297(4) 1 d DG . P B 2
H44_2 H 0.704555 0.388597 0.515325 0.051 Uiso 0.297(4) 1 calc R U P B 2
C45_2 C 0.7034(2) 0.3470(2) 0.510(3) 0.042(4) Uani 0.297(4) 1 d DG . P B 2
H45_2 H 0.684131 0.345341 0.514624 0.050 Uiso 0.297(4) 1 calc R U P B 2
C46_2 C 0.7195(3) 0.32366(18) 0.502(2) 0.047(4) Uani 0.297(4) 1 d DG . P B 2
C47_2 C 0.7478(3) 0.32605(17) 0.495(3) 0.042(4) Uani 0.297(4) 1 d DG . P B 2
H47_2 H 0.758796 0.310118 0.489613 0.051 Uiso 0.297(4) 1 calc R U P B 2
C48_2 C 0.7599(2) 0.35174(19) 0.495(3) 0.044(4) Uani 0.297(4) 1 d DG . P B 2
H48_2 H 0.779221 0.353374 0.490313 0.052 Uiso 0.297(4) 1 calc R U P B 2
C49_2 C 0.7073(3) 0.2958(2) 0.5008(10) 0.053(3) Uani 0.297(4) 1 d D . P B 2
C58_2 C 0.6787(2) 0.5181(5) 0.5223(13) 0.063(4) Uani 0.297(4) 1 d D . P B 2
H58A_2 H 0.677576 0.531925 0.574682 0.075 Uiso 0.297(4) 1 calc R U P B 2
H58B_2 H 0.668194 0.501862 0.543641 0.075 Uiso 0.297(4) 1 calc R U P B 2
C59_2 C 0.6648(5) 0.5302(4) 0.4269(16) 0.077(4) Uani 0.297(4) 1 d D . P B 2
H59A_2 H 0.647962 0.540467 0.443525 0.093 Uiso 0.297(4) 1 calc R U P B 2
H59B_2 H 0.677513 0.542644 0.392604 0.093 Uiso 0.297(4) 1 calc R U P B 2
C60_2 C 0.6577(7) 0.5044(4) 0.3614(12) 0.099(5) Uani 0.297(4) 1 d D . P B 2
H60A_2 H 0.647199 0.490690 0.398935 0.119 Uiso 0.297(4) 1 calc R U P B 2
H60B_2 H 0.674682 0.495635 0.337014 0.119 Uiso 0.297(4) 1 calc R U P B 2
C61_2 C 0.6400(5) 0.5160(6) 0.2736(13) 0.124(5) Uani 0.297(4) 1 d D . P B 2
H61A_2 H 0.636798 0.535848 0.281617 0.149 Uiso 0.297(4) 1 calc R U P B 2
H61B_2 H 0.622135 0.506566 0.269968 0.149 Uiso 0.297(4) 1 calc R U P B 2
C62_2 C 0.6576(7) 0.5102(4) 0.1786(12) 0.144(6) Uani 0.297(4) 1 d D . P B 2
H62A_2 H 0.649895 0.519893 0.121898 0.173 Uiso 0.297(4) 1 calc R U P B 2
H62B_2 H 0.676803 0.516142 0.187941 0.173 Uiso 0.297(4) 1 calc R U P B 2
C63_2 C 0.6562(8) 0.4779(4) 0.1631(16) 0.156(6) Uani 0.297(4) 1 d D . P B 2
H63A_2 H 0.646552 0.469062 0.218004 0.187 Uiso 0.297(4) 1 calc R U P B 2
H63B_2 H 0.674754 0.470061 0.157790 0.187 Uiso 0.297(4) 1 calc R U P B 2
C64_2 C 0.6397(9) 0.4738(4) 0.065(2) 0.162(7) Uani 0.297(4) 1 d D . P B 2
H64A_2 H 0.620815 0.480976 0.070742 0.195 Uiso 0.297(4) 1 calc R U P B 2
H64B_2 H 0.648868 0.483330 0.010125 0.195 Uiso 0.297(4) 1 calc R U P B 2
C65_2 C 0.6393(15) 0.4416(5) 0.047(4) 0.175(10) Uani 0.297(4) 1 d D . P B 2
H65A_2 H 0.629347 0.437648 -0.013547 0.263 Uiso 0.297(4) 1 calc R U P B 2
H65B_2 H 0.658104 0.434922 0.041062 0.263 Uiso 0.297(4) 1 calc R U P B 2
H65C_2 H 0.630218 0.432582 0.101318 0.263 Uiso 0.297(4) 1 calc R U P B 2
S3_3 S 0.76965(19) 0.5683(2) 0.484(2) 0.0374(15) Uani 0.276(4) 1 d D . P B 3
C32_3 C 0.7575(3) 0.60104(19) 0.503(2) 0.039(3) Uani 0.276(4) 1 d D . P B 3
C33_3 C 0.7300(3) 0.6001(2) 0.524(5) 0.041(4) Uani 0.276(4) 1 d D . P B 3
H33_3 H 0.719609 0.615877 0.540434 0.049 Uiso 0.276(4) 1 calc R U P B 3
C34_3 C 0.7187(3) 0.57342(19) 0.520(6) 0.042(3) Uani 0.276(4) 1 d D . P B 3
H34_3 H 0.699793 0.569722 0.527723 0.050 Uiso 0.276(4) 1 calc R U P B 3
C35_3 C 0.73791(19) 0.55356(16) 0.505(3) 0.040(3) Uani 0.276(4) 1 d D . P B 3
S4_3 S 0.76498(14) 0.50466(16) 0.507(4) 0.0376(15) Uani 0.276(4) 1 d D . P B 3
B2_3 B 0.8049(3) 0.4263(3) 0.4582(14) 0.041(2) Uani 0.276(4) 1 d D . P B 3
F3_3 F 0.8120(6) 0.4267(7) 0.3603(14) 0.046(3) Uani 0.276(4) 1 d D . P B 3
F4_3 F 0.8275(3) 0.4281(5) 0.516(2) 0.046(3) Uani 0.276(4) 1 d D . P B 3
O3_3 O 0.7876(2) 0.4508(2) 0.478(3) 0.040(2) Uani 0.276(4) 1 d D . P B 3
O4_3 O 0.7893(3) 0.4009(2) 0.478(3) 0.043(2) Uani 0.276(4) 1 d D . P B 3
C36_3 C 0.73571(18) 0.52407(16) 0.504(4) 0.039(3) Uani 0.276(4) 1 d D . P B 3
C37_3 C 0.71234(16) 0.50726(18) 0.494(3) 0.047(3) Uani 0.276(4) 1 d D . P B 3
C38_3 C 0.7190(2) 0.47974(18) 0.496(5) 0.039(4) Uani 0.276(4) 1 d D . P B 3
H38_3 H 0.705699 0.465620 0.496606 0.046 Uiso 0.276(4) 1 calc R U P B 3
C39_3 C 0.7469(2) 0.47462(16) 0.497(3) 0.038(3) Uani 0.276(4) 1 d D . P B 3
C40_3 C 0.7612(2) 0.44926(17) 0.489(3) 0.036(3) Uani 0.276(4) 1 d D . P B 3
C41_3 C 0.7477(3) 0.42408(18) 0.501(6) 0.040(4) Uani 0.276(4) 1 d D . P B 3
H41_3 H 0.728652 0.423258 0.514141 0.048 Uiso 0.276(4) 1 calc R U P B 3
C42_3 C 0.7630(3) 0.40081(17) 0.492(3) 0.039(3) Uani 0.276(4) 1 d D . P B 3
F8_3 F 0.7185(5) 0.2795(4) 0.5790(11) 0.063(4) Uani 0.276(4) 1 d D . P B 3
F9_3 F 0.6935(3) 0.2905(4) 0.4625(16) 0.055(3) Uani 0.276(4) 1 d D . P B 3
F10_3 F 0.7334(4) 0.2757(3) 0.4281(14) 0.049(3) Uani 0.276(4) 1 d D . P B 3
C43_3 C 0.7514(3) 0.37285(15) 0.501(3) 0.043(3) Uani 0.276(4) 1 d DG . P B 3
C44_3 C 0.7236(3) 0.36883(19) 0.486(3) 0.043(4) Uani 0.276(4) 1 d DG . P B 3
H44_3 H 0.711864 0.384101 0.477713 0.051 Uiso 0.276(4) 1 calc R U P B 3
C45_3 C 0.7130(3) 0.3425(2) 0.483(3) 0.042(4) Uani 0.276(4) 1 d DG . P B 3
H45_3 H 0.694039 0.339730 0.472965 0.050 Uiso 0.276(4) 1 calc R U P B 3
C46_3 C 0.7303(3) 0.32014(17) 0.495(2) 0.047(4) Uani 0.276(4) 1 d DG . P B 3
C47_3 C 0.7581(3) 0.32415(17) 0.510(3) 0.042(4) Uani 0.276(4) 1 d DG . P B 3
H47_3 H 0.769857 0.308884 0.518648 0.051 Uiso 0.276(4) 1 calc R U P B 3
C48_3 C 0.7687(3) 0.3505(2) 0.513(4) 0.044(4) Uani 0.276(4) 1 d DG . P B 3
H48_3 H 0.787683 0.353255 0.523397 0.052 Uiso 0.276(4) 1 calc R U P B 3
C49_3 C 0.7198(3) 0.2916(2) 0.4914(10) 0.053(3) Uani 0.276(4) 1 d D . P B 3
C58_3 C 0.6836(2) 0.5187(5) 0.4832(15) 0.063(4) Uani 0.276(4) 1 d D . P B 3
H58A_3 H 0.673932 0.508233 0.432161 0.075 Uiso 0.276(4) 1 calc R U P B 3
H58B_3 H 0.684871 0.537928 0.461161 0.075 Uiso 0.276(4) 1 calc R U P B 3
C59_3 C 0.6660(3) 0.5177(7) 0.5805(14) 0.077(4) Uani 0.276(4) 1 d D . P B 3
H59A_3 H 0.674147 0.529618 0.630923 0.093 Uiso 0.276(4) 1 calc R U P B 3
H59B_3 H 0.665087 0.498760 0.606055 0.093 Uiso 0.276(4) 1 calc R U P B 3
C60_3 C 0.6364(2) 0.5283(5) 0.5506(17) 0.099(5) Uani 0.276(4) 1 d D . P B 3
H60A_3 H 0.637786 0.543198 0.502307 0.119 Uiso 0.276(4) 1 calc R U P B 3
H60B_3 H 0.626398 0.535066 0.608210 0.119 Uiso 0.276(4) 1 calc R U P B 3
C61_3 C 0.6214(5) 0.5024(5) 0.5051(18) 0.124(5) Uani 0.276(4) 1 d D . P B 3
H61A_3 H 0.634292 0.486917 0.497819 0.149 Uiso 0.276(4) 1 calc R U P B 3
H61B_3 H 0.605994 0.496534 0.546808 0.149 Uiso 0.276(4) 1 calc R U P B 3
C62_3 C 0.6106(6) 0.5123(5) 0.4017(14) 0.144(6) Uani 0.276(4) 1 d D . P B 3
H62A_3 H 0.624818 0.509655 0.351342 0.173 Uiso 0.276(4) 1 calc R U P B 3
H62B_3 H 0.605482 0.531846 0.403703 0.173 Uiso 0.276(4) 1 calc R U P B 3
C63_3 C 0.5846(4) 0.4937(6) 0.3796(18) 0.156(6) Uani 0.276(4) 1 d D . P B 3
H63A_3 H 0.577299 0.485689 0.440315 0.187 Uiso 0.276(4) 1 calc R U P B 3
H63B_3 H 0.570002 0.504627 0.348203 0.187 Uiso 0.276(4) 1 calc R U P B 3
C64_3 C 0.5953(6) 0.4704(6) 0.308(2) 0.162(7) Uani 0.276(4) 1 d D . P B 3
H64A_3 H 0.613677 0.475007 0.283046 0.195 Uiso 0.276(4) 1 calc R U P B 3
H64B_3 H 0.596251 0.452638 0.342442 0.195 Uiso 0.276(4) 1 calc R U P B 3
C65_3 C 0.5735(9) 0.4693(12) 0.222(2) 0.175(10) Uani 0.276(4) 1 d D . P B 3
H65A_3 H 0.578961 0.455235 0.175445 0.263 Uiso 0.276(4) 1 calc R U P B 3
H65B_3 H 0.555488 0.464877 0.248855 0.263 Uiso 0.276(4) 1 calc R U P B 3
H65C_3 H 0.572811 0.487113 0.189813 0.263 Uiso 0.276(4) 1 calc R U P B 3
C50_7 C 0.9817(5) 0.8183(2) 0.4756(8) 0.072(4) Uani 0.563(4) 1 d D U P C 1
H50A_7 H 0.996810 0.829739 0.449872 0.087 Uiso 0.563(4) 1 calc R U P C 1
H50B_7 H 0.966520 0.818840 0.428220 0.087 Uiso 0.563(4) 1 calc R U P C 1
C51_7 C 0.9722(3) 0.8297(5) 0.5712(10) 0.080(4) Uani 0.563(4) 1 d D U P C 1
H51A_7 H 0.962651 0.847179 0.558568 0.096 Uiso 0.563(4) 1 calc R U P C 1
H51B_7 H 0.958725 0.816888 0.599267 0.096 Uiso 0.563(4) 1 calc R U P C 1
C52_7 C 0.9941(3) 0.8348(4) 0.6457(8) 0.096(5) Uani 0.563(4) 1 d D U P C 1
H52A_7 H 0.997633 0.817464 0.680608 0.115 Uiso 0.563(4) 1 calc R U P C 1
H52B_7 H 1.011121 0.839872 0.611311 0.115 Uiso 0.563(4) 1 calc R U P C 1
C53_7 C 0.9880(3) 0.8566(4) 0.7197(9) 0.108(5) Uani 0.563(4) 1 d D U P C 1
H53A_7 H 0.983757 0.873734 0.684747 0.129 Uiso 0.563(4) 1 calc R U P C 1
H53B_7 H 1.004773 0.859810 0.758333 0.129 Uiso 0.563(4) 1 calc R U P C 1
C54_7 C 0.9650(3) 0.8506(4) 0.7887(10) 0.106(5) Uani 0.563(4) 1 d D U P C 1
H54A_7 H 0.947690 0.850344 0.751183 0.127 Uiso 0.563(4) 1 calc R U P C 1
H54B_7 H 0.967693 0.832064 0.815744 0.127 Uiso 0.563(4) 1 calc R U P C 1
C55_7 C 0.9616(4) 0.8702(3) 0.8719(10) 0.098(5) Uani 0.563(4) 1 d D U P C 1
H55A_7 H 0.979996 0.874457 0.898154 0.118 Uiso 0.563(4) 1 calc R U P C 1
H55B_7 H 0.953906 0.887479 0.846183 0.118 Uiso 0.563(4) 1 calc R U P C 1
C56_7 C 0.9439(5) 0.8607(4) 0.9543(10) 0.097(5) Uani 0.563(4) 1 d D U P C 1
H56A_7 H 0.951917 0.843737 0.981246 0.117 Uiso 0.563(4) 1 calc R U P C 1
H56B_7 H 0.925687 0.855965 0.927737 0.117 Uiso 0.563(4) 1 calc R U P C 1
C57_7 C 0.9400(6) 0.8806(4) 1.0362(12) 0.131(8) Uani 0.563(4) 1 d D U P C 1
H57A_7 H 0.928136 0.872447 1.085835 0.196 Uiso 0.563(4) 1 calc R U P C 1
H57B_7 H 0.957738 0.885080 1.064963 0.196 Uiso 0.563(4) 1 calc R U P C 1
H57C_7 H 0.931431 0.897344 1.011296 0.196 Uiso 0.563(4) 1 calc R U P C 1
C50_8 C 0.9824(9) 0.8186(3) 0.4766(15) 0.072(4) Uani 0.123(4) 1 d D . P C 2
H50A_8 H 0.989171 0.824612 0.412256 0.087 Uiso 0.123(4) 1 calc R U P C 2
H50B_8 H 0.962237 0.817950 0.471540 0.087 Uiso 0.123(4) 1 calc R U P C 2
C51_8 C 0.9888(5) 0.8415(6) 0.5456(19) 0.080(4) Uani 0.123(4) 1 d D . P C 2
H51A_8 H 0.998763 0.855851 0.509388 0.096 Uiso 0.123(4) 1 calc R U P C 2
H51B_8 H 1.001212 0.834448 0.596464 0.096 Uiso 0.123(4) 1 calc R U P C 2
C52_8 C 0.9646(5) 0.8546(6) 0.5947(12) 0.096(5) Uani 0.123(4) 1 d D . P C 2
H52A_8 H 0.956485 0.867958 0.549246 0.115 Uiso 0.123(4) 1 calc R U P C 2
H52B_8 H 0.950748 0.840220 0.606758 0.115 Uiso 0.123(4) 1 calc R U P C 2
C53_8 C 0.9704(5) 0.8688(6) 0.6891(13) 0.108(5) Uani 0.123(4) 1 d D . P C 2
H53A_8 H 0.970744 0.888785 0.676789 0.129 Uiso 0.123(4) 1 calc R U P C 2
H53B_8 H 0.988887 0.863469 0.711246 0.129 Uiso 0.123(4) 1 calc R U P C 2
C54_8 C 0.9506(6) 0.8634(4) 0.7703(13) 0.106(5) Uani 0.123(4) 1 d D . P C 2
H54A_8 H 0.959836 0.851825 0.819330 0.127 Uiso 0.123(4) 1 calc R U P C 2
H54B_8 H 0.935099 0.852719 0.743808 0.127 Uiso 0.123(4) 1 calc R U P C 2
C55_8 C 0.9393(5) 0.8881(4) 0.8209(14) 0.098(5) Uani 0.123(4) 1 d D . P C 2
H55A_8 H 0.927906 0.881886 0.876134 0.118 Uiso 0.123(4) 1 calc R U P C 2
H55B_8 H 0.954740 0.898686 0.848204 0.118 Uiso 0.123(4) 1 calc R U P C 2
C56_8 C 0.9224(7) 0.9071(5) 0.759(2) 0.097(5) Uani 0.123(4) 1 d D . P C 2
H56A_8 H 0.908275 0.896101 0.725578 0.117 Uiso 0.123(4) 1 calc R U P C 2
H56B_8 H 0.934340 0.915158 0.709119 0.117 Uiso 0.123(4) 1 calc R U P C 2
C57_8 C 0.9083(8) 0.9300(6) 0.812(4) 0.131(8) Uani 0.123(4) 1 d D . P C 2
H57A_8 H 0.897860 0.941018 0.765914 0.196 Uiso 0.123(4) 1 calc R U P C 2
H57B_8 H 0.895804 0.922336 0.861114 0.196 Uiso 0.123(4) 1 calc R U P C 2
H57C_8 H 0.921947 0.941450 0.844607 0.196 Uiso 0.123(4) 1 calc R U P C 2
C50_9 C 0.9815(6) 0.8181(2) 0.4712(12) 0.072(4) Uani 0.314(4) 1 d D . P C 3
H50A_9 H 0.995004 0.828522 0.432739 0.087 Uiso 0.314(4) 1 calc R U P C 3
H50B_9 H 0.963979 0.817798 0.435131 0.087 Uiso 0.314(4) 1 calc R U P C 3
C51_9 C 0.9775(8) 0.8312(3) 0.5689(12) 0.080(4) Uani 0.314(4) 1 d D . P C 3
H51A_9 H 0.994599 0.828952 0.606709 0.096 Uiso 0.314(4) 1 calc R U P C 3
H51B_9 H 0.962927 0.821194 0.603720 0.096 Uiso 0.314(4) 1 calc R U P C 3
C52_9 C 0.9702(7) 0.8610(2) 0.5680(14) 0.096(5) Uani 0.314(4) 1 d D . P C 3
H52A_9 H 0.957417 0.864314 0.513528 0.115 Uiso 0.314(4) 1 calc R U P C 3
H52B_9 H 0.987038 0.871660 0.554479 0.115 Uiso 0.314(4) 1 calc R U P C 3
C53_9 C 0.9575(7) 0.8720(2) 0.6594(14) 0.108(5) Uani 0.314(4) 1 d D . P C 3
H53A_9 H 0.940279 0.861973 0.671320 0.129 Uiso 0.314(4) 1 calc R U P C 3
H53B_9 H 0.969959 0.868057 0.714294 0.129 Uiso 0.314(4) 1 calc R U P C 3
C54_9 C 0.9513(7) 0.9021(3) 0.6600(10) 0.106(5) Uani 0.314(4) 1 d D . P C 3
H54A_9 H 0.934453 0.905167 0.621463 0.127 Uiso 0.314(4) 1 calc R U P C 3
H54B_9 H 0.966364 0.911775 0.626510 0.127 Uiso 0.314(4) 1 calc R U P C 3
C55_9 C 0.9474(10) 0.9149(3) 0.7582(11) 0.098(5) Uani 0.314(4) 1 d D . P C 3
H55A_9 H 0.962335 0.908601 0.801198 0.118 Uiso 0.314(4) 1 calc R U P C 3
H55B_9 H 0.930005 0.908094 0.785880 0.118 Uiso 0.314(4) 1 calc R U P C 3
C56_9 C 0.9468(9) 0.9456(3) 0.7606(16) 0.097(5) Uani 0.314(4) 1 d D . P C 3
H56A_9 H 0.935130 0.952096 0.706544 0.117 Uiso 0.314(4) 1 calc R U P C 3
H56B_9 H 0.965571 0.952406 0.748203 0.117 Uiso 0.314(4) 1 calc R U P C 3
C57_9 C 0.9367(10) 0.9584(4) 0.8532(19) 0.131(8) Uani 0.314(4) 1 d D . P C 3
H57A_9 H 0.937123 0.978329 0.847084 0.196 Uiso 0.314(4) 1 calc R U P C 3
H57B_9 H 0.917864 0.952395 0.865499 0.196 Uiso 0.314(4) 1 calc R U P C 3
H57C_9 H 0.948395 0.952706 0.907281 0.196 Uiso 0.314(4) 1 calc R U P C 3
C1_5 C 0.85058(15) 0.64989(15) 0.5147(5) 0.049(2) Uani 0.365(4) 1 d D . P D 1
C66_5 C 0.8583(5) 0.6421(3) 0.6203(7) 0.059(3) Uani 0.365(4) 1 d D . P D 1
H66A_5 H 0.876303 0.650279 0.636130 0.071 Uiso 0.365(4) 1 calc R U P D 1
H66B_5 H 0.844647 0.650059 0.665234 0.071 Uiso 0.365(4) 1 calc R U P D 1
C67_5 C 0.8598(6) 0.6109(3) 0.6370(14) 0.088(5) Uani 0.365(4) 1 d D . P D 1
H67A_5 H 0.865159 0.601913 0.575346 0.105 Uiso 0.365(4) 1 calc R U P D 1
H67B_5 H 0.841282 0.604149 0.654240 0.105 Uiso 0.365(4) 1 calc R U P D 1
C68_5 C 0.8800(4) 0.6021(3) 0.7177(13) 0.113(5) Uani 0.365(4) 1 d D . P D 1
H68A_5 H 0.880111 0.616326 0.769019 0.136 Uiso 0.365(4) 1 calc R U P D 1
H68B_5 H 0.898656 0.601318 0.689651 0.136 Uiso 0.365(4) 1 calc R U P D 1
C69_5 C 0.8733(7) 0.5742(3) 0.7647(11) 0.132(6) Uani 0.365(4) 1 d D . P D 1
H69A_5 H 0.853832 0.569897 0.752798 0.159 Uiso 0.365(4) 1 calc R U P D 1
H69B_5 H 0.884398 0.559864 0.732473 0.159 Uiso 0.365(4) 1 calc R U P D 1
C70_5 C 0.8788(6) 0.5730(3) 0.8755(9) 0.149(7) Uani 0.365(4) 1 d D . P D 1
H70A_5 H 0.893005 0.586672 0.891940 0.178 Uiso 0.365(4) 1 calc R U P D 1
H70B_5 H 0.861850 0.578282 0.910235 0.178 Uiso 0.365(4) 1 calc R U P D 1
C71_5 C 0.8881(6) 0.5446(3) 0.9126(12) 0.165(8) Uani 0.365(4) 1 d D . P D 1
H71A_5 H 0.893086 0.533172 0.855930 0.198 Uiso 0.365(4) 1 calc R U P D 1
H71B_5 H 0.872613 0.535713 0.946006 0.198 Uiso 0.365(4) 1 calc R U P D 1
C72_5 C 0.9128(4) 0.5457(7) 0.9830(15) 0.173(9) Uani 0.365(4) 1 d D . P D 1
H72A_5 H 0.926515 0.532021 0.961946 0.208 Uiso 0.365(4) 1 calc R U P D 1
H72B_5 H 0.921422 0.563959 0.978482 0.208 Uiso 0.365(4) 1 calc R U P D 1
C73_5 C 0.9053(8) 0.5401(13) 1.0905(11) 0.188(12) Uani 0.365(4) 1 d D . P D 1
H73A_5 H 0.921805 0.541071 1.130677 0.283 Uiso 0.365(4) 1 calc R U P D 1
H73B_5 H 0.892093 0.553803 1.112760 0.283 Uiso 0.365(4) 1 calc R U P D 1
H73C_5 H 0.897192 0.521824 1.096203 0.283 Uiso 0.365(4) 1 calc R U P D 1
C74_5 C 0.8640(5) 0.6325(4) 0.4338(6) 0.054(3) Uani 0.365(4) 1 d D . P D 1
H74A_5 H 0.857790 0.613404 0.443245 0.064 Uiso 0.365(4) 1 calc R U P D 1
H74B_5 H 0.883979 0.632607 0.446040 0.064 Uiso 0.365(4) 1 calc R U P D 1
C75_5 C 0.8599(5) 0.6394(3) 0.3249(6) 0.060(4) Uani 0.365(4) 1 d D . P D 1
H75A_5 H 0.840090 0.641446 0.312146 0.071 Uiso 0.365(4) 1 calc R U P D 1
H75B_5 H 0.868745 0.657143 0.310949 0.071 Uiso 0.365(4) 1 calc R U P D 1
C76_5 C 0.8716(5) 0.6176(3) 0.2545(5) 0.072(4) Uani 0.365(4) 1 d D . P D 1
H76A_5 H 0.890925 0.614092 0.271809 0.086 Uiso 0.365(4) 1 calc R U P D 1
H76B_5 H 0.861391 0.600306 0.263688 0.086 Uiso 0.365(4) 1 calc R U P D 1
C77_5 C 0.8701(4) 0.6258(4) 0.1460(6) 0.081(4) Uani 0.365(4) 1 d D . P D 1
H77A_5 H 0.871996 0.609164 0.105676 0.098 Uiso 0.365(4) 1 calc R U P D 1
H77B_5 H 0.885767 0.637933 0.130881 0.098 Uiso 0.365(4) 1 calc R U P D 1
C78_5 C 0.8433(3) 0.6406(4) 0.1173(10) 0.077(4) Uani 0.365(4) 1 d D . P D 1
H78A_5 H 0.829802 0.626828 0.095895 0.093 Uiso 0.365(4) 1 calc R U P D 1
H78B_5 H 0.835790 0.649849 0.175530 0.093 Uiso 0.365(4) 1 calc R U P D 1
C79_5 C 0.8469(5) 0.6621(3) 0.0355(9) 0.078(4) Uani 0.365(4) 1 d D . P D 1
H79A_5 H 0.831554 0.675284 0.038975 0.094 Uiso 0.365(4) 1 calc R U P D 1
H79B_5 H 0.864014 0.672357 0.047148 0.094 Uiso 0.365(4) 1 calc R U P D 1
C80_5 C 0.8478(5) 0.6497(5) -0.0680(8) 0.077(5) Uani 0.365(4) 1 d D . P D 1
H80A_5 H 0.829952 0.652840 -0.099925 0.093 Uiso 0.365(4) 1 calc R U P D 1
H80B_5 H 0.850532 0.629730 -0.062654 0.093 Uiso 0.365(4) 1 calc R U P D 1
C81_5 C 0.8707(4) 0.6617(6) -0.1333(12) 0.048(4) Uani 0.365(4) 1 d D . P D 1
H81A_5 H 0.870017 0.652988 -0.197367 0.072 Uiso 0.365(4) 1 calc R U P D 1
H81B_5 H 0.867892 0.681465 -0.140609 0.072 Uiso 0.365(4) 1 calc R U P D 1
H81C_5 H 0.888499 0.658325 -0.103290 0.072 Uiso 0.365(4) 1 calc R U P D 1
C1_4 C 0.85067(15) 0.64980(15) 0.5115(6) 0.049(2) Uani 0.355(4) 1 d D U P D 2
C66_4 C 0.8655(5) 0.6378(2) 0.6013(10) 0.059(3) Uani 0.355(4) 1 d D U P D 2
H66A_4 H 0.884444 0.644882 0.603072 0.071 Uiso 0.355(4) 1 calc R U P D 2
H66B_4 H 0.856091 0.644078 0.660904 0.071 Uiso 0.355(4) 1 calc R U P D 2
C67_4 C 0.8664(8) 0.6061(2) 0.6012(7) 0.088(5) Uani 0.355(4) 1 d D U P D 2
H67A_4 H 0.849126 0.599142 0.572946 0.105 Uiso 0.355(4) 1 calc R U P D 2
H67B_4 H 0.881539 0.600048 0.558663 0.105 Uiso 0.355(4) 1 calc R U P D 2
C68_4 C 0.8703(11) 0.5933(2) 0.7032(9) 0.113(5) Uani 0.355(4) 1 d D U P D 2
H68A_4 H 0.856130 0.600725 0.747312 0.136 Uiso 0.355(4) 1 calc R U P D 2
H68B_4 H 0.888341 0.598958 0.728886 0.136 Uiso 0.355(4) 1 calc R U P D 2
C69_4 C 0.8686(8) 0.5617(2) 0.7044(10) 0.132(6) Uani 0.355(4) 1 d D U P D 2
H69A_4 H 0.879583 0.554442 0.649704 0.159 Uiso 0.355(4) 1 calc R U P D 2
H69B_4 H 0.849385 0.556180 0.693631 0.159 Uiso 0.355(4) 1 calc R U P D 2
C70_4 C 0.8789(4) 0.5486(3) 0.8001(13) 0.149(7) Uani 0.355(4) 1 d D U P D 2
H70A_4 H 0.896573 0.539408 0.787420 0.178 Uiso 0.355(4) 1 calc R U P D 2
H70B_4 H 0.882162 0.563214 0.848294 0.178 Uiso 0.355(4) 1 calc R U P D 2
C71_4 C 0.8588(6) 0.5275(4) 0.8444(10) 0.165(8) Uani 0.355(4) 1 d D U P D 2
H71A_4 H 0.841209 0.528590 0.809330 0.198 Uiso 0.355(4) 1 calc R U P D 2
H71B_4 H 0.866315 0.508872 0.834081 0.198 Uiso 0.355(4) 1 calc R U P D 2
C72_4 C 0.8535(5) 0.5315(6) 0.9544(12) 0.173(9) Uani 0.355(4) 1 d D U P D 2
H72A_4 H 0.852840 0.551365 0.968421 0.208 Uiso 0.355(4) 1 calc R U P D 2
H72B_4 H 0.835302 0.523803 0.970468 0.208 Uiso 0.355(4) 1 calc R U P D 2
C73_4 C 0.8752(8) 0.5181(10) 1.0210(15) 0.188(12) Uani 0.355(4) 1 d D U P D 2
H73A_4 H 0.870465 0.521493 1.089173 0.283 Uiso 0.355(4) 1 calc R U P D 2
H73B_4 H 0.875611 0.498355 1.009005 0.283 Uiso 0.355(4) 1 calc R U P D 2
H73C_4 H 0.893172 0.525953 1.006956 0.283 Uiso 0.355(4) 1 calc R U P D 2
C74_4 C 0.8624(4) 0.6414(3) 0.4113(8) 0.054(3) Uani 0.355(4) 1 d D U P D 2
H74A_4 H 0.861311 0.657709 0.368831 0.064 Uiso 0.355(4) 1 calc R U P D 2
H74B_4 H 0.882089 0.637515 0.420995 0.064 Uiso 0.355(4) 1 calc R U P D 2
C75_4 C 0.8504(4) 0.6171(3) 0.3530(9) 0.060(4) Uani 0.355(4) 1 d D U P D 2
H75A_4 H 0.831844 0.622124 0.330436 0.071 Uiso 0.355(4) 1 calc R U P D 2
H75B_4 H 0.848584 0.601207 0.396926 0.071 Uiso 0.355(4) 1 calc R U P D 2
C76_4 C 0.8678(4) 0.6086(3) 0.2639(7) 0.072(4) Uani 0.355(4) 1 d D U P D 2
H76A_4 H 0.886560 0.604378 0.286127 0.086 Uiso 0.355(4) 1 calc R U P D 2
H76B_4 H 0.859968 0.591732 0.235782 0.086 Uiso 0.355(4) 1 calc R U P D 2
C77_4 C 0.8694(3) 0.6307(4) 0.1833(10) 0.081(4) Uani 0.355(4) 1 d D U P D 2
H77A_4 H 0.883388 0.625154 0.135342 0.098 Uiso 0.355(4) 1 calc R U P D 2
H77B_4 H 0.875403 0.648135 0.212878 0.098 Uiso 0.355(4) 1 calc R U P D 2
C78_4 C 0.8420(3) 0.6356(4) 0.1294(10) 0.077(4) Uani 0.355(4) 1 d D U P D 2
H78A_4 H 0.835560 0.617966 0.102359 0.093 Uiso 0.355(4) 1 calc R U P D 2
H78B_4 H 0.828193 0.641891 0.177006 0.093 Uiso 0.355(4) 1 calc R U P D 2
C79_4 C 0.8439(5) 0.6567(4) 0.0460(9) 0.078(4) Uani 0.355(4) 1 d D U P D 2
H79A_4 H 0.853916 0.672989 0.069776 0.094 Uiso 0.355(4) 1 calc R U P D 2
H79B_4 H 0.825151 0.662689 0.028627 0.094 Uiso 0.355(4) 1 calc R U P D 2
C80_4 C 0.8582(6) 0.6459(4) -0.0466(11) 0.077(5) Uani 0.355(4) 1 d D U P D 2
H80A_4 H 0.847579 0.630305 -0.072476 0.093 Uiso 0.355(4) 1 calc R U P D 2
H80B_4 H 0.876553 0.638965 -0.028491 0.093 Uiso 0.355(4) 1 calc R U P D 2
C81_4 C 0.8615(6) 0.6675(5) -0.1279(11) 0.048(4) Uani 0.355(4) 1 d D U P D 2
H81A_4 H 0.870723 0.659274 -0.183871 0.072 Uiso 0.355(4) 1 calc R U P D 2
H81B_4 H 0.843457 0.674198 -0.147584 0.072 Uiso 0.355(4) 1 calc R U P D 2
H81C_4 H 0.872468 0.682870 -0.103542 0.072 Uiso 0.355(4) 1 calc R U P D 2
C1_6 C 0.85063(15) 0.64984(15) 0.5132(6) 0.049(2) Uani 0.280(3) 1 d D . P D -3
C66_6 C 0.8575(3) 0.6391(5) 0.6161(8) 0.059(3) Uani 0.280(3) 1 d D . P D -3
H66A_6 H 0.845633 0.648341 0.664037 0.071 Uiso 0.280(3) 1 calc R U P D -3
H66B_6 H 0.853466 0.619247 0.618898 0.071 Uiso 0.280(3) 1 calc R U P D -3
C67_6 C 0.8878(3) 0.6437(5) 0.6450(12) 0.088(5) Uani 0.280(3) 1 d D . P D -3
H67A_6 H 0.892651 0.662959 0.631849 0.105 Uiso 0.280(3) 1 calc R U P D -3
H67B_6 H 0.899510 0.632039 0.603318 0.105 Uiso 0.280(3) 1 calc R U P D -3
C68_6 C 0.8941(4) 0.6372(3) 0.7528(10) 0.113(5) Uani 0.280(3) 1 d D . P D -3
H68A_6 H 0.902746 0.653434 0.782875 0.136 Uiso 0.280(3) 1 calc R U P D -3
H68B_6 H 0.876693 0.633754 0.787284 0.136 Uiso 0.280(3) 1 calc R U P D -3
C69_6 C 0.9132(5) 0.6122(3) 0.7676(19) 0.132(6) Uani 0.280(3) 1 d D . P D -3
H69A_6 H 0.912813 0.606965 0.837026 0.159 Uiso 0.280(3) 1 calc R U P D -3
H69B_6 H 0.932122 0.617700 0.751444 0.159 Uiso 0.280(3) 1 calc R U P D -3
C70_6 C 0.9054(6) 0.5870(3) 0.7054(14) 0.149(7) Uani 0.280(3) 1 d D . P D -3
H70A_6 H 0.920134 0.583607 0.657680 0.178 Uiso 0.280(3) 1 calc R U P D -3
H70B_6 H 0.888518 0.591269 0.668508 0.178 Uiso 0.280(3) 1 calc R U P D -3
C71_6 C 0.9006(4) 0.5606(3) 0.765(2) 0.165(8) Uani 0.280(3) 1 d D . P D -3
H71A_6 H 0.911068 0.545537 0.735112 0.198 Uiso 0.280(3) 1 calc R U P D -3
H71B_6 H 0.907883 0.563436 0.831628 0.198 Uiso 0.280(3) 1 calc R U P D -3
C72_6 C 0.8702(4) 0.5520(7) 0.7727(17) 0.173(9) Uani 0.280(3) 1 d D . P D -3
H72A_6 H 0.859384 0.563112 0.726420 0.208 Uiso 0.280(3) 1 calc R U P D -3
H72B_6 H 0.868534 0.532646 0.752953 0.208 Uiso 0.280(3) 1 calc R U P D -3
C73_6 C 0.8578(6) 0.5554(16) 0.8757(19) 0.188(12) Uani 0.280(3) 1 d D . P D -3
H73A_6 H 0.838666 0.549602 0.874925 0.283 Uiso 0.280(3) 1 calc R U P D -3
H73B_6 H 0.868093 0.544132 0.921881 0.283 Uiso 0.280(3) 1 calc R U P D -3
H73C_6 H 0.858932 0.574636 0.895314 0.283 Uiso 0.280(3) 1 calc R U P D -3
C74_6 C 0.8634(3) 0.6337(4) 0.4274(11) 0.054(3) Uani 0.280(3) 1 d D . P D -3
H74A_6 H 0.862127 0.614099 0.444161 0.064 Uiso 0.280(3) 1 calc R U P D -3
H74B_6 H 0.851369 0.636662 0.370429 0.064 Uiso 0.280(3) 1 calc R U P D -3
C75_6 C 0.8931(3) 0.6391(5) 0.3933(8) 0.060(4) Uani 0.280(3) 1 d D . P D -3
H75A_6 H 0.905766 0.633464 0.445657 0.071 Uiso 0.280(3) 1 calc R U P D -3
H75B_6 H 0.895479 0.658961 0.382898 0.071 Uiso 0.280(3) 1 calc R U P D -3
C76_6 C 0.9009(3) 0.6238(4) 0.2987(6) 0.072(4) Uani 0.280(3) 1 d D . P D -3
H76A_6 H 0.920984 0.621009 0.298069 0.086 Uiso 0.280(3) 1 calc R U P D -3
H76B_6 H 0.892173 0.605600 0.299116 0.086 Uiso 0.280(3) 1 calc R U P D -3
C77_6 C 0.8926(7) 0.6390(3) 0.2045(8) 0.081(4) Uani 0.280(3) 1 d D . P D -3
H77A_6 H 0.905821 0.653903 0.192290 0.098 Uiso 0.280(3) 1 calc R U P D -3
H77B_6 H 0.874403 0.647477 0.214543 0.098 Uiso 0.280(3) 1 calc R U P D -3
C78_6 C 0.8913(7) 0.6204(4) 0.1135(7) 0.077(4) Uani 0.280(3) 1 d D . P D -3
H78A_6 H 0.883013 0.602704 0.132068 0.093 Uiso 0.280(3) 1 calc R U P D -3
H78B_6 H 0.910124 0.616783 0.090863 0.093 Uiso 0.280(3) 1 calc R U P D -3
C79_6 C 0.8746(4) 0.6327(7) 0.0282(7) 0.078(4) Uani 0.280(3) 1 d D . P D -3
H79A_6 H 0.857397 0.622283 0.021172 0.094 Uiso 0.280(3) 1 calc R U P D -3
H79B_6 H 0.869754 0.651812 0.044459 0.094 Uiso 0.280(3) 1 calc R U P D -3
C80_6 C 0.8899(4) 0.6325(8) -0.0704(9) 0.077(5) Uani 0.280(3) 1 d D . P D -3
H80A_6 H 0.901081 0.649283 -0.075424 0.093 Uiso 0.280(3) 1 calc R U P D -3
H80B_6 H 0.902554 0.616662 -0.071513 0.093 Uiso 0.280(3) 1 calc R U P D -3
C81_6 C 0.8708(6) 0.6308(8) -0.1600(8) 0.048(4) Uani 0.280(3) 1 d D . P D -3
H81A_6 H 0.881868 0.630687 -0.219467 0.058 Uiso 0.280(3) 1 calc R U P D -3
H81B_6 H 0.860028 0.613912 -0.156676 0.058 Uiso 0.280(3) 1 calc R U P D -3
H81C_6 H 0.858553 0.646576 -0.160593 0.058 Uiso 0.280(3) 1 calc R U P D -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.394(6) . ?
C2 C7 1.394(7) . ?
C2 C1_5 1.547(7) . ?
C2 C1_4 1.547(7) . ?
C2 C1_6 1.547(7) . ?
C3 C4 1.391(6) . ?
C3 C27 1.4560(5) . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(7) . ?
C6 C8 1.453(7) . ?
C7 H7 0.9500 . ?
S1 C12 1.718(5) . ?
S1 C15 1.720(5) . ?
S2 C8 1.730(5) . ?
S2 C11 1.735(5) . ?
F1 B1 1.366(8) . ?
F2 B1 1.390(7) . ?
O1 C18 1.300(7) . ?
O1 B1 1.488(7) . ?
O2 C16 1.305(6) . ?
O2 B1 1.489(8) . ?
C8 C9 1.375(7) . ?
C9 C10 1.419(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.447(6) . ?
C12 C13 1.414(7) . ?
C13 C14 1.386(7) . ?
C13 C50_7 1.521(7) . ?
C13 C50_9 1.521(7) . ?
C13 C50_8 1.521(7) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(7) . ?
C16 C17 1.407(6) . ?
C17 C18 1.368(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.484(6) . ?
C19 C24 1.3900(5) . ?
C19 C20 1.3900(5) . ?
C20 C21 1.3900(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.3900(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.3900(5) . ?
C22 C25 1.488(7) . ?
C23 C24 1.3900(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 F6B 1.332(6) . ?
C25 F7B 1.333(6) . ?
C25 F5 1.333(6) . ?
C25 F6 1.333(6) . ?
C25 F5B 1.333(6) . ?
C25 F7 1.334(6) . ?
C26 C27 1.394(6) . ?
C26 C31 1.394(7) . ?
C26 C1_5 1.547(7) . ?
C26 C1_4 1.547(7) . ?
C26 C1_6 1.547(7) . ?
C27 C28 1.391(6) . ?
C28 C29 1.380(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(7) . ?
C30 C32_2 1.453(7) . ?
C30 C32_1 1.453(7) . ?
C30 C32_3 1.453(7) . ?
C31 H31 0.9500 . ?
S3_1 C32_1 1.730(5) . ?
S3_1 C35_1 1.735(5) . ?
C32_1 C33_1 1.375(7) . ?
C33_1 C34_1 1.419(7) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.366(7) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.447(6) . ?
S4_1 C36_1 1.718(5) . ?
S4_1 C39_1 1.720(5) . ?
B2_1 F4_1 1.366(8) . ?
B2_1 F3_1 1.390(7) . ?
B2_1 O4_1 1.488(7) . ?
B2_1 O3_1 1.489(8) . ?
O3_1 C40_1 1.305(6) . ?
O4_1 C42_1 1.300(7) . ?
C36_1 C37_1 1.414(7) . ?
C37_1 C38_1 1.386(7) . ?
C37_1 C58_1 1.521(7) . ?
C38_1 C39_1 1.385(7) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.429(7) . ?
C40_1 C41_1 1.407(6) . ?
C41_1 C42_1 1.368(7) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.484(6) . ?
F8_1 C49_1 1.346(6) . ?
F9_1 C49_1 1.346(6) . ?
F10_1 C49_1 1.346(6) . ?
C43_1 C44_1 1.3900 . ?
C43_1 C48_1 1.3900 . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.3900 . ?
C46_1 C49_1 1.488(7) . ?
C47_1 C48_1 1.3900 . ?
C47_1 H47_1 0.9500 . ?
C48_1 H48_1 0.9500 . ?
C58_1 C59_1 1.592(8) . ?
C58_1 H58A_1 0.9900 . ?
C58_1 H58B_1 0.9900 . ?
C59_1 C60_1 1.592(8) . ?
C59_1 H59A_1 0.9900 . ?
C59_1 H59B_1 0.9900 . ?
C60_1 C61_1 1.592(8) . ?
C60_1 H60A_1 0.9900 . ?
C60_1 H60B_1 0.9900 . ?
C61_1 C62_1 1.592(8) . ?
C61_1 H61A_1 0.9900 . ?
C61_1 H61B_1 0.9900 . ?
C62_1 C63_1 1.592(8) . ?
C62_1 H62A_1 0.9900 . ?
C62_1 H62B_1 0.9900 . ?
C63_1 C64_1 1.592(8) . ?
C63_1 H63A_1 0.9900 . ?
C63_1 H63B_1 0.9900 . ?
C64_1 C65_1 1.592(8) . ?
C64_1 H64A_1 0.9900 . ?
C64_1 H64B_1 0.9900 . ?
C65_1 H65A_1 0.9800 . ?
C65_1 H65B_1 0.9800 . ?
C65_1 H65C_1 0.9800 . ?
S3_2 C32_2 1.730(5) . ?
S3_2 C35_2 1.735(5) . ?
C32_2 C33_2 1.375(7) . ?
C33_2 C34_2 1.419(7) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.366(7) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.447(6) . ?
S4_2 C36_2 1.718(5) . ?
S4_2 C39_2 1.720(5) . ?
B2_2 F4_2 1.366(8) . ?
B2_2 F3_2 1.390(7) . ?
B2_2 O4_2 1.488(7) . ?
B2_2 O3_2 1.489(8) . ?
O3_2 C40_2 1.305(6) . ?
O4_2 C42_2 1.300(7) . ?
C36_2 C37_2 1.414(7) . ?
C37_2 C38_2 1.386(7) . ?
C37_2 C58_2 1.521(7) . ?
C38_2 C39_2 1.386(7) . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.428(7) . ?
C40_2 C41_2 1.407(7) . ?
C41_2 C42_2 1.368(7) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.485(6) . ?
F8_2 C49_2 1.346(6) . ?
F9_2 C49_2 1.346(6) . ?
F10_2 C49_2 1.346(6) . ?
C43_2 C44_2 1.3900 . ?
C43_2 C48_2 1.3900 . ?
C44_2 C45_2 1.3900 . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.3900 . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.3900 . ?
C46_2 C49_2 1.488(7) . ?
C47_2 C48_2 1.3900 . ?
C47_2 H47_2 0.9500 . ?
C48_2 H48_2 0.9500 . ?
C58_2 C59_2 1.592(8) . ?
C58_2 H58A_2 0.9900 . ?
C58_2 H58B_2 0.9900 . ?
C59_2 C60_2 1.592(8) . ?
C59_2 H59A_2 0.9900 . ?
C59_2 H59B_2 0.9900 . ?
C60_2 C61_2 1.592(8) . ?
C60_2 H60A_2 0.9900 . ?
C60_2 H60B_2 0.9900 . ?
C61_2 C62_2 1.592(8) . ?
C61_2 H61A_2 0.9900 . ?
C61_2 H61B_2 0.9900 . ?
C62_2 C63_2 1.592(8) . ?
C62_2 H62A_2 0.9900 . ?
C62_2 H62B_2 0.9900 . ?
C63_2 C64_2 1.592(8) . ?
C63_2 H63A_2 0.9900 . ?
C63_2 H63B_2 0.9900 . ?
C64_2 C65_2 1.592(8) . ?
C64_2 H64A_2 0.9900 . ?
C64_2 H64B_2 0.9900 . ?
C65_2 H65A_2 0.9800 . ?
C65_2 H65B_2 0.9800 . ?
C65_2 H65C_2 0.9800 . ?
S3_3 C32_3 1.730(5) . ?
S3_3 C35_3 1.735(5) . ?
C32_3 C33_3 1.375(7) . ?
C33_3 C34_3 1.419(7) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.366(7) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.447(6) . ?
S4_3 C36_3 1.718(5) . ?
S4_3 C39_3 1.720(5) . ?
B2_3 F4_3 1.366(8) . ?
B2_3 F3_3 1.390(7) . ?
B2_3 O4_3 1.488(7) . ?
B2_3 O3_3 1.489(8) . ?
O3_3 C40_3 1.305(6) . ?
O4_3 C42_3 1.300(7) . ?
C36_3 C37_3 1.414(7) . ?
C37_3 C38_3 1.386(7) . ?
C37_3 C58_3 1.521(7) . ?
C38_3 C39_3 1.386(7) . ?
C38_3 H38_3 0.9500 . ?
C39_3 C40_3 1.428(7) . ?
C40_3 C41_3 1.407(7) . ?
C41_3 C42_3 1.368(7) . ?
C41_3 H41_3 0.9500 . ?
C42_3 C43_3 1.485(6) . ?
F8_3 C49_3 1.346(6) . ?
F9_3 C49_3 1.346(6) . ?
F10_3 C49_3 1.346(6) . ?
C43_3 C44_3 1.3900 . ?
C43_3 C48_3 1.3900 . ?
C44_3 C45_3 1.3900 . ?
C44_3 H44_3 0.9500 . ?
C45_3 C46_3 1.3900 . ?
C45_3 H45_3 0.9500 . ?
C46_3 C47_3 1.3900 . ?
C46_3 C49_3 1.488(7) . ?
C47_3 C48_3 1.3900 . ?
C47_3 H47_3 0.9500 . ?
C48_3 H48_3 0.9500 . ?
C58_3 C59_3 1.592(8) . ?
C58_3 H58A_3 0.9900 . ?
C58_3 H58B_3 0.9900 . ?
C59_3 C60_3 1.592(8) . ?
C59_3 H59A_3 0.9900 . ?
C59_3 H59B_3 0.9900 . ?
C60_3 C61_3 1.592(8) . ?
C60_3 H60A_3 0.9900 . ?
C60_3 H60B_3 0.9900 . ?
C61_3 C62_3 1.592(8) . ?
C61_3 H61A_3 0.9900 . ?
C61_3 H61B_3 0.9900 . ?
C62_3 C63_3 1.592(8) . ?
C62_3 H62A_3 0.9900 . ?
C62_3 H62B_3 0.9900 . ?
C63_3 C64_3 1.592(8) . ?
C63_3 H63A_3 0.9900 . ?
C63_3 H63B_3 0.9900 . ?
C64_3 C65_3 1.592(8) . ?
C64_3 H64A_3 0.9900 . ?
C64_3 H64B_3 0.9900 . ?
C65_3 H65A_3 0.9800 . ?
C65_3 H65B_3 0.9800 . ?
C65_3 H65C_3 0.9800 . ?
C50_7 C51_7 1.502(7) . ?
C50_7 H50A_7 0.9900 . ?
C50_7 H50B_7 0.9900 . ?
C51_7 C52_7 1.502(7) . ?
C51_7 H51A_7 0.9900 . ?
C51_7 H51B_7 0.9900 . ?
C52_7 C53_7 1.502(7) . ?
C52_7 H52A_7 0.9900 . ?
C52_7 H52B_7 0.9900 . ?
C53_7 C54_7 1.502(7) . ?
C53_7 H53A_7 0.9900 . ?
C53_7 H53B_7 0.9900 . ?
C54_7 C55_7 1.502(7) . ?
C54_7 H54A_7 0.9900 . ?
C54_7 H54B_7 0.9900 . ?
C55_7 C56_7 1.502(7) . ?
C55_7 H55A_7 0.9900 . ?
C55_7 H55B_7 0.9900 . ?
C56_7 C57_7 1.502(7) . ?
C56_7 H56A_7 0.9900 . ?
C56_7 H56B_7 0.9900 . ?
C57_7 H57A_7 0.9800 . ?
C57_7 H57B_7 0.9800 . ?
C57_7 H57C_7 0.9800 . ?
C50_8 C51_8 1.502(7) . ?
C50_8 H50A_8 0.9900 . ?
C50_8 H50B_8 0.9900 . ?
C51_8 C52_8 1.502(7) . ?
C51_8 H51A_8 0.9900 . ?
C51_8 H51B_8 0.9900 . ?
C52_8 C53_8 1.502(7) . ?
C52_8 H52A_8 0.9900 . ?
C52_8 H52B_8 0.9900 . ?
C53_8 C54_8 1.502(7) . ?
C53_8 H53A_8 0.9900 . ?
C53_8 H53B_8 0.9900 . ?
C54_8 C55_8 1.502(7) . ?
C54_8 H54A_8 0.9900 . ?
C54_8 H54B_8 0.9900 . ?
C55_8 C56_8 1.502(7) . ?
C55_8 H55A_8 0.9900 . ?
C55_8 H55B_8 0.9900 . ?
C56_8 C57_8 1.502(7) . ?
C56_8 H56A_8 0.9900 . ?
C56_8 H56B_8 0.9900 . ?
C57_8 H57A_8 0.9800 . ?
C57_8 H57B_8 0.9800 . ?
C57_8 H57C_8 0.9800 . ?
C50_9 C51_9 1.502(7) . ?
C50_9 H50A_9 0.9900 . ?
C50_9 H50B_9 0.9900 . ?
C51_9 C52_9 1.502(7) . ?
C51_9 H51A_9 0.9900 . ?
C51_9 H51B_9 0.9900 . ?
C52_9 C53_9 1.502(7) . ?
C52_9 H52A_9 0.9900 . ?
C52_9 H52B_9 0.9900 . ?
C53_9 C54_9 1.502(7) . ?
C53_9 H53A_9 0.9900 . ?
C53_9 H53B_9 0.9900 . ?
C54_9 C55_9 1.502(7) . ?
C54_9 H54A_9 0.9900 . ?
C54_9 H54B_9 0.9900 . ?
C55_9 C56_9 1.502(7) . ?
C55_9 H55A_9 0.9900 . ?
C55_9 H55B_9 0.9900 . ?
C56_9 C57_9 1.502(7) . ?
C56_9 H56A_9 0.9900 . ?
C56_9 H56B_9 0.9900 . ?
C57_9 H57A_9 0.9800 . ?
C57_9 H57B_9 0.9800 . ?
C57_9 H57C_9 0.9800 . ?
C1_5 C74_5 1.549(4) . ?
C1_5 C66_5 1.549(4) . ?
C66_5 C67_5 1.549(4) . ?
C66_5 H66A_5 0.9900 . ?
C66_5 H66B_5 0.9900 . ?
C67_5 C68_5 1.549(4) . ?
C67_5 H67A_5 0.9900 . ?
C67_5 H67B_5 0.9900 . ?
C68_5 C69_5 1.549(4) . ?
C68_5 H68A_5 0.9900 . ?
C68_5 H68B_5 0.9900 . ?
C69_5 C70_5 1.549(4) . ?
C69_5 H69A_5 0.9900 . ?
C69_5 H69B_5 0.9900 . ?
C70_5 C71_5 1.549(4) . ?
C70_5 H70A_5 0.9900 . ?
C70_5 H70B_5 0.9900 . ?
C71_5 C72_5 1.549(4) . ?
C71_5 H71A_5 0.9900 . ?
C71_5 H71B_5 0.9900 . ?
C72_5 C73_5 1.549(4) . ?
C72_5 H72A_5 0.9900 . ?
C72_5 H72B_5 0.9900 . ?
C73_5 H73A_5 0.9800 . ?
C73_5 H73B_5 0.9800 . ?
C73_5 H73C_5 0.9800 . ?
C74_5 C75_5 1.549(4) . ?
C74_5 H74A_5 0.9900 . ?
C74_5 H74B_5 0.9900 . ?
C75_5 C76_5 1.549(4) . ?
C75_5 H75A_5 0.9900 . ?
C75_5 H75B_5 0.9900 . ?
C76_5 C77_5 1.549(4) . ?
C76_5 H76A_5 0.9900 . ?
C76_5 H76B_5 0.9900 . ?
C77_5 C78_5 1.549(4) . ?
C77_5 H77A_5 0.9900 . ?
C77_5 H77B_5 0.9900 . ?
C78_5 C79_5 1.549(4) . ?
C78_5 H78A_5 0.9900 . ?
C78_5 H78B_5 0.9900 . ?
C79_5 C80_5 1.549(4) . ?
C79_5 H79A_5 0.9900 . ?
C79_5 H79B_5 0.9900 . ?
C80_5 C81_5 1.549(4) . ?
C80_5 H80A_5 0.9900 . ?
C80_5 H80B_5 0.9900 . ?
C81_5 H81A_5 0.9800 . ?
C81_5 H81B_5 0.9800 . ?
C81_5 H81C_5 0.9800 . ?
C1_4 C66_4 1.549(4) . ?
C1_4 C74_4 1.549(4) . ?
C66_4 C67_4 1.549(4) . ?
C66_4 H66A_4 0.9900 . ?
C66_4 H66B_4 0.9900 . ?
C67_4 C68_4 1.549(4) . ?
C67_4 H67A_4 0.9900 . ?
C67_4 H67B_4 0.9900 . ?
C68_4 C69_4 1.549(4) . ?
C68_4 H68A_4 0.9900 . ?
C68_4 H68B_4 0.9900 . ?
C69_4 C70_4 1.549(4) . ?
C69_4 H69A_4 0.9900 . ?
C69_4 H69B_4 0.9900 . ?
C70_4 C71_4 1.549(4) . ?
C70_4 H70A_4 0.9900 . ?
C70_4 H70B_4 0.9900 . ?
C71_4 C72_4 1.549(4) . ?
C71_4 H71A_4 0.9900 . ?
C71_4 H71B_4 0.9900 . ?
C72_4 C73_4 1.549(4) . ?
C72_4 H72A_4 0.9900 . ?
C72_4 H72B_4 0.9900 . ?
C73_4 H73A_4 0.9800 . ?
C73_4 H73B_4 0.9800 . ?
C73_4 H73C_4 0.9800 . ?
C74_4 C75_4 1.549(4) . ?
C74_4 H74A_4 0.9900 . ?
C74_4 H74B_4 0.9900 . ?
C75_4 C76_4 1.549(4) . ?
C75_4 H75A_4 0.9900 . ?
C75_4 H75B_4 0.9900 . ?
C76_4 C77_4 1.549(4) . ?
C76_4 H76A_4 0.9900 . ?
C76_4 H76B_4 0.9900 . ?
C77_4 C78_4 1.549(4) . ?
C77_4 H77A_4 0.9900 . ?
C77_4 H77B_4 0.9900 . ?
C78_4 C79_4 1.549(4) . ?
C78_4 H78A_4 0.9900 . ?
C78_4 H78B_4 0.9900 . ?
C79_4 C80_4 1.549(4) . ?
C79_4 H79A_4 0.9900 . ?
C79_4 H79B_4 0.9900 . ?
C80_4 C81_4 1.549(4) . ?
C80_4 H80A_4 0.9900 . ?
C80_4 H80B_4 0.9900 . ?
C81_4 H81A_4 0.9800 . ?
C81_4 H81B_4 0.9800 . ?
C81_4 H81C_4 0.9800 . ?
C1_6 C74_6 1.549(4) . ?
C1_6 C66_6 1.549(4) . ?
C66_6 C67_6 1.549(4) . ?
C66_6 H66A_6 0.9900 . ?
C66_6 H66B_6 0.9900 . ?
C67_6 C68_6 1.549(4) . ?
C67_6 H67A_6 0.9900 . ?
C67_6 H67B_6 0.9900 . ?
C68_6 C69_6 1.549(4) . ?
C68_6 H68A_6 0.9900 . ?
C68_6 H68B_6 0.9900 . ?
C69_6 C70_6 1.549(4) . ?
C69_6 H69A_6 0.9900 . ?
C69_6 H69B_6 0.9900 . ?
C70_6 C71_6 1.549(4) . ?
C70_6 H70A_6 0.9900 . ?
C70_6 H70B_6 0.9900 . ?
C71_6 C72_6 1.549(4) . ?
C71_6 H71A_6 0.9900 . ?
C71_6 H71B_6 0.9900 . ?
C72_6 C73_6 1.549(4) . ?
C72_6 H72A_6 0.9900 . ?
C72_6 H72B_6 0.9900 . ?
C73_6 H73A_6 0.9800 . ?
C73_6 H73B_6 0.9800 . ?
C73_6 H73C_6 0.9800 . ?
C74_6 C75_6 1.549(4) . ?
C74_6 H74A_6 0.9900 . ?
C74_6 H74B_6 0.9900 . ?
C75_6 C76_6 1.549(4) . ?
C75_6 H75A_6 0.9900 . ?
C75_6 H75B_6 0.9900 . ?
C76_6 C77_6 1.549(4) . ?
C76_6 H76A_6 0.9900 . ?
C76_6 H76B_6 0.9900 . ?
C77_6 C78_6 1.549(4) . ?
C77_6 H77A_6 0.9900 . ?
C77_6 H77B_6 0.9900 . ?
C78_6 C79_6 1.549(4) . ?
C78_6 H78A_6 0.9900 . ?
C78_6 H78B_6 0.9900 . ?
C79_6 C80_6 1.549(4) . ?
C79_6 H79A_6 0.9900 . ?
C79_6 H79B_6 0.9900 . ?
C80_6 C81_6 1.549(4) . ?
C80_6 H80A_6 0.9900 . ?
C80_6 H80B_6 0.9900 . ?
C81_6 H81A_6 0.9800 . ?
C81_6 H81B_6 0.9800 . ?
C81_6 H81C_6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C7 119.3(7) . . ?
C3 C2 C1_5 110.8(5) . . ?
C7 C2 C1_5 129.8(7) . . ?
C3 C2 C1_4 111.0(5) . . ?
C7 C2 C1_4 129.6(7) . . ?
C3 C2 C1_6 111.0(5) . . ?
C7 C2 C1_6 129.7(7) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 C27 129.2(7) . . ?
C2 C3 C27 108.6(6) . . ?
C5 C4 C3 117.9(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 121.6(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 C8 121.4(7) . . ?
C5 C6 C8 119.3(6) . . ?
C2 C7 C6 119.5(7) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C12 S1 C15 91.8(3) . . ?
C8 S2 C11 92.6(3) . . ?
C18 O1 B1 122.9(7) . . ?
C16 O2 B1 121.8(7) . . ?
F1 B1 F2 111.9(8) . . ?
F1 B1 O1 108.1(7) . . ?
F2 B1 O1 107.5(8) . . ?
F1 B1 O2 109.8(7) . . ?
F2 B1 O2 107.7(8) . . ?
O1 B1 O2 112.0(7) . . ?
C9 C8 C6 127.8(6) . . ?
C9 C8 S2 110.3(6) . . ?
C6 C8 S2 121.9(5) . . ?
C8 C9 C10 113.2(7) . . ?
C8 C9 H9 123.4 . . ?
C10 C9 H9 123.4 . . ?
C11 C10 C9 113.4(7) . . ?
C11 C10 H10 123.3 . . ?
C9 C10 H10 123.3 . . ?
C10 C11 C12 130.4(6) . . ?
C10 C11 S2 110.4(5) . . ?
C12 C11 S2 119.2(5) . . ?
C13 C12 C11 129.8(6) . . ?
C13 C12 S1 111.8(5) . . ?
C11 C12 S1 118.4(5) . . ?
C14 C13 C12 110.7(6) . . ?
C14 C13 C50_7 122.7(11) . . ?
C12 C13 C50_7 126.6(11) . . ?
C14 C13 C50_9 123.3(13) . . ?
C12 C13 C50_9 126.0(12) . . ?
C14 C13 C50_8 121.4(18) . . ?
C12 C13 C50_8 127.9(18) . . ?
C15 C14 C13 114.9(7) . . ?
C15 C14 H14 122.6 . . ?
C13 C14 H14 122.6 . . ?
C14 C15 C16 130.0(6) . . ?
C14 C15 S1 110.7(5) . . ?
C16 C15 S1 119.3(5) . . ?
O2 C16 C17 121.0(7) . . ?
O2 C16 C15 115.7(6) . . ?
C17 C16 C15 123.1(6) . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O1 C18 C17 120.9(7) . . ?
O1 C18 C19 115.8(6) . . ?
C17 C18 C19 123.2(6) . . ?
C24 C19 C20 118.9(7) . . ?
C24 C19 C18 117.9(6) . . ?
C20 C19 C18 123.2(6) . . ?
C19 C20 C21 122.8(8) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 117.2(8) . . ?
C22 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 C25 117.6(6) . . ?
C23 C22 C25 121.4(6) . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.2(8) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
F6B C25 F7B 108.0(5) . . ?
F5 C25 F6 107.6(6) . . ?
F6B C25 F5B 107.6(5) . . ?
F7B C25 F5B 107.6(5) . . ?
F5 C25 F7 107.6(6) . . ?
F6 C25 F7 107.6(6) . . ?
F6B C25 C22 111.2(8) . . ?
F7B C25 C22 111.2(7) . . ?
F5 C25 C22 117.7(19) . . ?
F6 C25 C22 111.4(19) . . ?
F5B C25 C22 111.0(8) . . ?
F7 C25 C22 104.5(16) . . ?
C27 C26 C31 120.3(7) . . ?
C27 C26 C1_5 110.3(5) . . ?
C31 C26 C1_5 129.4(7) . . ?
C27 C26 C1_4 110.5(5) . . ?
C31 C26 C1_4 129.2(7) . . ?
C27 C26 C1_6 110.4(5) . . ?
C31 C26 C1_6 129.3(7) . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 C3 131.0(7) . . ?
C26 C27 C3 109.6(6) . . ?
C29 C28 C27 121.2(8) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.8(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.2(7) . . ?
C31 C30 C32_2 128.2(8) . . ?
C29 C30 C32_2 112.5(7) . . ?
C31 C30 C32_1 121.7(7) . . ?
C29 C30 C32_1 118.5(7) . . ?
C31 C30 C32_3 121.9(8) . . ?
C29 C30 C32_3 118.7(8) . . ?
C26 C31 C30 120.1(7) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32_1 S3_1 C35_1 92.9(3) . . ?
C33_1 C32_1 C30 127.9(7) . . ?
C33_1 C32_1 S3_1 109.7(5) . . ?
C30 C32_1 S3_1 122.3(6) . . ?
C32_1 C33_1 C34_1 113.7(7) . . ?
C32_1 C33_1 H33_1 123.1 . . ?
C34_1 C33_1 H33_1 123.1 . . ?
C35_1 C34_1 C33_1 113.3(7) . . ?
C35_1 C34_1 H34_1 123.4 . . ?
C33_1 C34_1 H34_1 123.4 . . ?
C34_1 C35_1 C36_1 131.3(6) . . ?
C34_1 C35_1 S3_1 110.2(5) . . ?
C36_1 C35_1 S3_1 118.5(5) . . ?
C36_1 S4_1 C39_1 92.4(3) . . ?
F4_1 B2_1 F3_1 111.5(8) . . ?
F4_1 B2_1 O4_1 111.1(7) . . ?
F3_1 B2_1 O4_1 108.3(7) . . ?
F4_1 B2_1 O3_1 107.7(7) . . ?
F3_1 B2_1 O3_1 107.9(7) . . ?
O4_1 B2_1 O3_1 110.3(7) . . ?
C40_1 O3_1 B2_1 122.7(7) . . ?
C42_1 O4_1 B2_1 122.5(7) . . ?
C37_1 C36_1 C35_1 129.9(6) . . ?
C37_1 C36_1 S4_1 110.8(4) . . ?
C35_1 C36_1 S4_1 119.3(5) . . ?
C38_1 C37_1 C36_1 111.9(6) . . ?
C38_1 C37_1 C58_1 123.8(10) . . ?
C36_1 C37_1 C58_1 124.3(10) . . ?
C39_1 C38_1 C37_1 114.2(6) . . ?
C39_1 C38_1 H38_1 122.9 . . ?
C37_1 C38_1 H38_1 122.9 . . ?
C38_1 C39_1 C40_1 129.6(6) . . ?
C38_1 C39_1 S4_1 110.7(5) . . ?
C40_1 C39_1 S4_1 119.7(5) . . ?
O3_1 C40_1 C41_1 121.9(7) . . ?
O3_1 C40_1 C39_1 116.4(6) . . ?
C41_1 C40_1 C39_1 121.5(6) . . ?
C42_1 C41_1 C40_1 117.5(7) . . ?
C42_1 C41_1 H41_1 121.2 . . ?
C40_1 C41_1 H41_1 121.2 . . ?
O4_1 C42_1 C41_1 123.6(7) . . ?
O4_1 C42_1 C43_1 113.0(6) . . ?
C41_1 C42_1 C43_1 123.4(7) . . ?
C44_1 C43_1 C48_1 120.0 . . ?
C44_1 C43_1 C42_1 119.6(6) . . ?
C48_1 C43_1 C42_1 120.4(6) . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C47_1 C46_1 C45_1 120.0 . . ?
C47_1 C46_1 C49_1 118.4(5) . . ?
C45_1 C46_1 C49_1 121.5(5) . . ?
C46_1 C47_1 C48_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C48_1 C47_1 H47_1 120.0 . . ?
C47_1 C48_1 C43_1 120.0 . . ?
C47_1 C48_1 H48_1 120.0 . . ?
C43_1 C48_1 H48_1 120.0 . . ?
F8_1 C49_1 F10_1 110.3(10) . . ?
F8_1 C49_1 F9_1 101.7(9) . . ?
F10_1 C49_1 F9_1 105.0(9) . . ?
F8_1 C49_1 C46_1 113.4(7) . . ?
F10_1 C49_1 C46_1 113.4(7) . . ?
F9_1 C49_1 C46_1 112.2(8) . . ?
C37_1 C58_1 C59_1 113.6(10) . . ?
C37_1 C58_1 H58A_1 108.8 . . ?
C59_1 C58_1 H58A_1 108.8 . . ?
C37_1 C58_1 H58B_1 108.8 . . ?
C59_1 C58_1 H58B_1 108.8 . . ?
H58A_1 C58_1 H58B_1 107.7 . . ?
C60_1 C59_1 C58_1 105.2(6) . . ?
C60_1 C59_1 H59A_1 110.7 . . ?
C58_1 C59_1 H59A_1 110.7 . . ?
C60_1 C59_1 H59B_1 110.7 . . ?
C58_1 C59_1 H59B_1 110.7 . . ?
H59A_1 C59_1 H59B_1 108.8 . . ?
C61_1 C60_1 C59_1 105.3(5) . . ?
C61_1 C60_1 H60A_1 110.7 . . ?
C59_1 C60_1 H60A_1 110.7 . . ?
C61_1 C60_1 H60B_1 110.7 . . ?
C59_1 C60_1 H60B_1 110.7 . . ?
H60A_1 C60_1 H60B_1 108.8 . . ?
C60_1 C61_1 C62_1 105.3(5) . . ?
C60_1 C61_1 H61A_1 110.7 . . ?
C62_1 C61_1 H61A_1 110.7 . . ?
C60_1 C61_1 H61B_1 110.7 . . ?
C62_1 C61_1 H61B_1 110.7 . . ?
H61A_1 C61_1 H61B_1 108.8 . . ?
C61_1 C62_1 C63_1 105.2(6) . . ?
C61_1 C62_1 H62A_1 110.7 . . ?
C63_1 C62_1 H62A_1 110.7 . . ?
C61_1 C62_1 H62B_1 110.7 . . ?
C63_1 C62_1 H62B_1 110.7 . . ?
H62A_1 C62_1 H62B_1 108.8 . . ?
C64_1 C63_1 C62_1 105.2(5) . . ?
C64_1 C63_1 H63A_1 110.7 . . ?
C62_1 C63_1 H63A_1 110.7 . . ?
C64_1 C63_1 H63B_1 110.7 . . ?
C62_1 C63_1 H63B_1 110.7 . . ?
H63A_1 C63_1 H63B_1 108.8 . . ?
C65_1 C64_1 C63_1 105.2(5) . . ?
C65_1 C64_1 H64A_1 110.7 . . ?
C63_1 C64_1 H64A_1 110.7 . . ?
C65_1 C64_1 H64B_1 110.7 . . ?
C63_1 C64_1 H64B_1 110.7 . . ?
H64A_1 C64_1 H64B_1 108.8 . . ?
C64_1 C65_1 H65A_1 109.5 . . ?
C64_1 C65_1 H65B_1 109.5 . . ?
H65A_1 C65_1 H65B_1 109.5 . . ?
C64_1 C65_1 H65C_1 109.5 . . ?
H65A_1 C65_1 H65C_1 109.5 . . ?
H65B_1 C65_1 H65C_1 109.5 . . ?
C32_2 S3_2 C35_2 92.9(3) . . ?
C33_2 C32_2 C30 132.8(8) . . ?
C33_2 C32_2 S3_2 109.7(6) . . ?
C30 C32_2 S3_2 117.5(7) . . ?
C32_2 C33_2 C34_2 113.6(8) . . ?
C32_2 C33_2 H33_2 123.2 . . ?
C34_2 C33_2 H33_2 123.2 . . ?
C35_2 C34_2 C33_2 113.1(7) . . ?
C35_2 C34_2 H34_2 123.4 . . ?
C33_2 C34_2 H34_2 123.4 . . ?
C34_2 C35_2 C36_2 131.3(6) . . ?
C34_2 C35_2 S3_2 110.2(5) . . ?
C36_2 C35_2 S3_2 118.5(5) . . ?
C36_2 S4_2 C39_2 92.4(3) . . ?
F4_2 B2_2 F3_2 111.5(8) . . ?
F4_2 B2_2 O4_2 111.1(7) . . ?
F3_2 B2_2 O4_2 108.3(7) . . ?
F4_2 B2_2 O3_2 107.7(7) . . ?
F3_2 B2_2 O3_2 107.9(7) . . ?
O4_2 B2_2 O3_2 110.3(7) . . ?
C40_2 O3_2 B2_2 122.7(7) . . ?
C42_2 O4_2 B2_2 122.5(7) . . ?
C37_2 C36_2 C35_2 129.9(6) . . ?
C37_2 C36_2 S4_2 110.8(4) . . ?
C35_2 C36_2 S4_2 119.3(5) . . ?
C38_2 C37_2 C36_2 111.9(6) . . ?
C38_2 C37_2 C58_2 118.2(12) . . ?
C36_2 C37_2 C58_2 129.9(12) . . ?
C39_2 C38_2 C37_2 114.1(6) . . ?
C39_2 C38_2 H38_2 123.0 . . ?
C37_2 C38_2 H38_2 123.0 . . ?
C38_2 C39_2 C40_2 129.6(6) . . ?
C38_2 C39_2 S4_2 110.6(5) . . ?
C40_2 C39_2 S4_2 119.8(5) . . ?
O3_2 C40_2 C41_2 121.9(7) . . ?
O3_2 C40_2 C39_2 116.5(6) . . ?
C41_2 C40_2 C39_2 121.5(6) . . ?
C42_2 C41_2 C40_2 117.4(7) . . ?
C42_2 C41_2 H41_2 121.3 . . ?
C40_2 C41_2 H41_2 121.3 . . ?
O4_2 C42_2 C41_2 123.6(7) . . ?
O4_2 C42_2 C43_2 113.1(7) . . ?
C41_2 C42_2 C43_2 123.3(7) . . ?
C44_2 C43_2 C48_2 120.0 . . ?
C44_2 C43_2 C42_2 119.4(6) . . ?
C48_2 C43_2 C42_2 120.3(6) . . ?
C45_2 C44_2 C43_2 120.0 . . ?
C45_2 C44_2 H44_2 120.0 . . ?
C43_2 C44_2 H44_2 120.0 . . ?
C44_2 C45_2 C46_2 120.0 . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C47_2 C46_2 C45_2 120.0 . . ?
C47_2 C46_2 C49_2 118.5(5) . . ?
C45_2 C46_2 C49_2 121.5(5) . . ?
C46_2 C47_2 C48_2 120.0 . . ?
C46_2 C47_2 H47_2 120.0 . . ?
C48_2 C47_2 H47_2 120.0 . . ?
C47_2 C48_2 C43_2 120.0 . . ?
C47_2 C48_2 H48_2 120.0 . . ?
C43_2 C48_2 H48_2 120.0 . . ?
F8_2 C49_2 F10_2 110.3(10) . . ?
F8_2 C49_2 F9_2 101.6(9) . . ?
F10_2 C49_2 F9_2 105.0(9) . . ?
F8_2 C49_2 C46_2 113.4(7) . . ?
F10_2 C49_2 C46_2 113.4(7) . . ?
F9_2 C49_2 C46_2 112.2(8) . . ?
C37_2 C58_2 C59_2 113.7(10) . . ?
C37_2 C58_2 H58A_2 108.8 . . ?
C59_2 C58_2 H58A_2 108.8 . . ?
C37_2 C58_2 H58B_2 108.8 . . ?
C59_2 C58_2 H58B_2 108.8 . . ?
H58A_2 C58_2 H58B_2 107.7 . . ?
C60_2 C59_2 C58_2 105.3(6) . . ?
C60_2 C59_2 H59A_2 110.7 . . ?
C58_2 C59_2 H59A_2 110.7 . . ?
C60_2 C59_2 H59B_2 110.7 . . ?
C58_2 C59_2 H59B_2 110.7 . . ?
H59A_2 C59_2 H59B_2 108.8 . . ?
C59_2 C60_2 C61_2 105.3(6) . . ?
C59_2 C60_2 H60A_2 110.7 . . ?
C61_2 C60_2 H60A_2 110.7 . . ?
C59_2 C60_2 H60B_2 110.7 . . ?
C61_2 C60_2 H60B_2 110.7 . . ?
H60A_2 C60_2 H60B_2 108.8 . . ?
C60_2 C61_2 C62_2 105.3(6) . . ?
C60_2 C61_2 H61A_2 110.7 . . ?
C62_2 C61_2 H61A_2 110.7 . . ?
C60_2 C61_2 H61B_2 110.7 . . ?
C62_2 C61_2 H61B_2 110.7 . . ?
H61A_2 C61_2 H61B_2 108.8 . . ?
C63_2 C62_2 C61_2 105.3(6) . . ?
C63_2 C62_2 H62A_2 110.7 . . ?
C61_2 C62_2 H62A_2 110.7 . . ?
C63_2 C62_2 H62B_2 110.7 . . ?
C61_2 C62_2 H62B_2 110.7 . . ?
H62A_2 C62_2 H62B_2 108.8 . . ?
C62_2 C63_2 C64_2 105.3(6) . . ?
C62_2 C63_2 H63A_2 110.7 . . ?
C64_2 C63_2 H63A_2 110.7 . . ?
C62_2 C63_2 H63B_2 110.7 . . ?
C64_2 C63_2 H63B_2 110.7 . . ?
H63A_2 C63_2 H63B_2 108.8 . . ?
C65_2 C64_2 C63_2 105.2(6) . . ?
C65_2 C64_2 H64A_2 110.7 . . ?
C63_2 C64_2 H64A_2 110.7 . . ?
C65_2 C64_2 H64B_2 110.7 . . ?
C63_2 C64_2 H64B_2 110.7 . . ?
H64A_2 C64_2 H64B_2 108.8 . . ?
C64_2 C65_2 H65A_2 109.5 . . ?
C64_2 C65_2 H65B_2 109.5 . . ?
H65A_2 C65_2 H65B_2 109.5 . . ?
C64_2 C65_2 H65C_2 109.5 . . ?
H65A_2 C65_2 H65C_2 109.5 . . ?
H65B_2 C65_2 H65C_2 109.5 . . ?
C32_3 S3_3 C35_3 92.9(3) . . ?
C33_3 C32_3 C30 127.5(10) . . ?
C33_3 C32_3 S3_3 109.7(6) . . ?
C30 C32_3 S3_3 122.8(10) . . ?
C32_3 C33_3 C34_3 113.7(7) . . ?
C32_3 C33_3 H33_3 123.2 . . ?
C34_3 C33_3 H33_3 123.2 . . ?
C35_3 C34_3 C33_3 113.2(7) . . ?
C35_3 C34_3 H34_3 123.4 . . ?
C33_3 C34_3 H34_3 123.4 . . ?
C34_3 C35_3 C36_3 131.3(6) . . ?
C34_3 C35_3 S3_3 110.2(5) . . ?
C36_3 C35_3 S3_3 118.5(5) . . ?
C36_3 S4_3 C39_3 92.4(4) . . ?
F4_3 B2_3 F3_3 111.5(8) . . ?
F4_3 B2_3 O4_3 111.1(7) . . ?
F3_3 B2_3 O4_3 108.3(7) . . ?
F4_3 B2_3 O3_3 107.7(7) . . ?
F3_3 B2_3 O3_3 107.9(7) . . ?
O4_3 B2_3 O3_3 110.3(7) . . ?
C40_3 O3_3 B2_3 122.7(7) . . ?
C42_3 O4_3 B2_3 122.5(7) . . ?
C37_3 C36_3 C35_3 129.9(6) . . ?
C37_3 C36_3 S4_3 110.8(5) . . ?
C35_3 C36_3 S4_3 119.3(5) . . ?
C38_3 C37_3 C36_3 111.9(6) . . ?
C38_3 C37_3 C58_3 125.3(12) . . ?
C36_3 C37_3 C58_3 122.9(12) . . ?
C39_3 C38_3 C37_3 114.1(6) . . ?
C39_3 C38_3 H38_3 123.0 . . ?
C37_3 C38_3 H38_3 123.0 . . ?
C38_3 C39_3 C40_3 129.6(6) . . ?
C38_3 C39_3 S4_3 110.6(5) . . ?
C40_3 C39_3 S4_3 119.7(5) . . ?
O3_3 C40_3 C41_3 121.9(7) . . ?
O3_3 C40_3 C39_3 116.4(6) . . ?
C41_3 C40_3 C39_3 121.5(6) . . ?
C42_3 C41_3 C40_3 117.5(7) . . ?
C42_3 C41_3 H41_3 121.3 . . ?
C40_3 C41_3 H41_3 121.3 . . ?
O4_3 C42_3 C41_3 123.6(7) . . ?
O4_3 C42_3 C43_3 113.0(7) . . ?
C41_3 C42_3 C43_3 123.4(7) . . ?
C44_3 C43_3 C48_3 120.0 . . ?
C44_3 C43_3 C42_3 119.4(6) . . ?
C48_3 C43_3 C42_3 120.2(6) . . ?
C43_3 C44_3 C45_3 120.0 . . ?
C43_3 C44_3 H44_3 120.0 . . ?
C45_3 C44_3 H44_3 120.0 . . ?
C46_3 C45_3 C44_3 120.0 . . ?
C46_3 C45_3 H45_3 120.0 . . ?
C44_3 C45_3 H45_3 120.0 . . ?
C45_3 C46_3 C47_3 120.0 . . ?
C45_3 C46_3 C49_3 121.6(5) . . ?
C47_3 C46_3 C49_3 118.4(5) . . ?
C48_3 C47_3 C46_3 120.0 . . ?
C48_3 C47_3 H47_3 120.0 . . ?
C46_3 C47_3 H47_3 120.0 . . ?
C47_3 C48_3 C43_3 120.0 . . ?
C47_3 C48_3 H48_3 120.0 . . ?
C43_3 C48_3 H48_3 120.0 . . ?
F8_3 C49_3 F10_3 110.3(10) . . ?
F8_3 C49_3 F9_3 101.6(9) . . ?
F10_3 C49_3 F9_3 105.0(9) . . ?
F8_3 C49_3 C46_3 113.4(7) . . ?
F10_3 C49_3 C46_3 113.4(7) . . ?
F9_3 C49_3 C46_3 112.2(8) . . ?
C37_3 C58_3 C59_3 113.8(10) . . ?
C37_3 C58_3 H58A_3 108.8 . . ?
C59_3 C58_3 H58A_3 108.8 . . ?
C37_3 C58_3 H58B_3 108.8 . . ?
C59_3 C58_3 H58B_3 108.8 . . ?
H58A_3 C58_3 H58B_3 107.7 . . ?
C58_3 C59_3 C60_3 105.2(6) . . ?
C58_3 C59_3 H59A_3 110.7 . . ?
C60_3 C59_3 H59A_3 110.7 . . ?
C58_3 C59_3 H59B_3 110.7 . . ?
C60_3 C59_3 H59B_3 110.7 . . ?
H59A_3 C59_3 H59B_3 108.8 . . ?
C59_3 C60_3 C61_3 105.2(6) . . ?
C59_3 C60_3 H60A_3 110.7 . . ?
C61_3 C60_3 H60A_3 110.7 . . ?
C59_3 C60_3 H60B_3 110.7 . . ?
C61_3 C60_3 H60B_3 110.7 . . ?
H60A_3 C60_3 H60B_3 108.8 . . ?
C62_3 C61_3 C60_3 105.3(6) . . ?
C62_3 C61_3 H61A_3 110.7 . . ?
C60_3 C61_3 H61A_3 110.7 . . ?
C62_3 C61_3 H61B_3 110.7 . . ?
C60_3 C61_3 H61B_3 110.7 . . ?
H61A_3 C61_3 H61B_3 108.8 . . ?
C61_3 C62_3 C63_3 105.2(6) . . ?
C61_3 C62_3 H62A_3 110.7 . . ?
C63_3 C62_3 H62A_3 110.7 . . ?
C61_3 C62_3 H62B_3 110.7 . . ?
C63_3 C62_3 H62B_3 110.7 . . ?
H62A_3 C62_3 H62B_3 108.8 . . ?
C64_3 C63_3 C62_3 105.2(6) . . ?
C64_3 C63_3 H63A_3 110.7 . . ?
C62_3 C63_3 H63A_3 110.7 . . ?
C64_3 C63_3 H63B_3 110.7 . . ?
C62_3 C63_3 H63B_3 110.7 . . ?
H63A_3 C63_3 H63B_3 108.8 . . ?
C65_3 C64_3 C63_3 105.3(6) . . ?
C65_3 C64_3 H64A_3 110.7 . . ?
C63_3 C64_3 H64A_3 110.7 . . ?
C65_3 C64_3 H64B_3 110.7 . . ?
C63_3 C64_3 H64B_3 110.7 . . ?
H64A_3 C64_3 H64B_3 108.8 . . ?
C64_3 C65_3 H65A_3 109.5 . . ?
C64_3 C65_3 H65B_3 109.5 . . ?
H65A_3 C65_3 H65B_3 109.5 . . ?
C64_3 C65_3 H65C_3 109.5 . . ?
H65A_3 C65_3 H65C_3 109.5 . . ?
H65B_3 C65_3 H65C_3 109.5 . . ?
C51_7 C50_7 C13 110.7(12) . . ?
C51_7 C50_7 H50A_7 109.5 . . ?
C13 C50_7 H50A_7 109.5 . . ?
C51_7 C50_7 H50B_7 109.5 . . ?
C13 C50_7 H50B_7 109.5 . . ?
H50A_7 C50_7 H50B_7 108.1 . . ?
C52_7 C51_7 C50_7 116.1(8) . . ?
C52_7 C51_7 H51A_7 108.3 . . ?
C50_7 C51_7 H51A_7 108.3 . . ?
C52_7 C51_7 H51B_7 108.3 . . ?
C50_7 C51_7 H51B_7 108.3 . . ?
H51A_7 C51_7 H51B_7 107.4 . . ?
C53_7 C52_7 C51_7 116.1(8) . . ?
C53_7 C52_7 H52A_7 108.3 . . ?
C51_7 C52_7 H52A_7 108.3 . . ?
C53_7 C52_7 H52B_7 108.3 . . ?
C51_7 C52_7 H52B_7 108.3 . . ?
H52A_7 C52_7 H52B_7 107.4 . . ?
C52_7 C53_7 C54_7 116.1(8) . . ?
C52_7 C53_7 H53A_7 108.3 . . ?
C54_7 C53_7 H53A_7 108.3 . . ?
C52_7 C53_7 H53B_7 108.3 . . ?
C54_7 C53_7 H53B_7 108.3 . . ?
H53A_7 C53_7 H53B_7 107.4 . . ?
C55_7 C54_7 C53_7 116.0(8) . . ?
C55_7 C54_7 H54A_7 108.3 . . ?
C53_7 C54_7 H54A_7 108.3 . . ?
C55_7 C54_7 H54B_7 108.3 . . ?
C53_7 C54_7 H54B_7 108.3 . . ?
H54A_7 C54_7 H54B_7 107.4 . . ?
C56_7 C55_7 C54_7 116.1(8) . . ?
C56_7 C55_7 H55A_7 108.3 . . ?
C54_7 C55_7 H55A_7 108.3 . . ?
C56_7 C55_7 H55B_7 108.3 . . ?
C54_7 C55_7 H55B_7 108.3 . . ?
H55A_7 C55_7 H55B_7 107.4 . . ?
C55_7 C56_7 C57_7 116.0(8) . . ?
C55_7 C56_7 H56A_7 108.3 . . ?
C57_7 C56_7 H56A_7 108.3 . . ?
C55_7 C56_7 H56B_7 108.3 . . ?
C57_7 C56_7 H56B_7 108.3 . . ?
H56A_7 C56_7 H56B_7 107.4 . . ?
C56_7 C57_7 H57A_7 109.5 . . ?
C56_7 C57_7 H57B_7 109.5 . . ?
H57A_7 C57_7 H57B_7 109.5 . . ?
C56_7 C57_7 H57C_7 109.5 . . ?
H57A_7 C57_7 H57C_7 109.5 . . ?
H57B_7 C57_7 H57C_7 109.5 . . ?
C51_8 C50_8 C13 126(2) . . ?
C51_8 C50_8 H50A_8 105.8 . . ?
C13 C50_8 H50A_8 105.8 . . ?
C51_8 C50_8 H50B_8 105.8 . . ?
C13 C50_8 H50B_8 105.8 . . ?
H50A_8 C50_8 H50B_8 106.2 . . ?
C50_8 C51_8 C52_8 116.1(8) . . ?
C50_8 C51_8 H51A_8 108.3 . . ?
C52_8 C51_8 H51A_8 108.3 . . ?
C50_8 C51_8 H51B_8 108.3 . . ?
C52_8 C51_8 H51B_8 108.3 . . ?
H51A_8 C51_8 H51B_8 107.4 . . ?
C53_8 C52_8 C51_8 116.1(8) . . ?
C53_8 C52_8 H52A_8 108.3 . . ?
C51_8 C52_8 H52A_8 108.3 . . ?
C53_8 C52_8 H52B_8 108.3 . . ?
C51_8 C52_8 H52B_8 108.3 . . ?
H52A_8 C52_8 H52B_8 107.4 . . ?
C52_8 C53_8 C54_8 116.1(8) . . ?
C52_8 C53_8 H53A_8 108.3 . . ?
C54_8 C53_8 H53A_8 108.3 . . ?
C52_8 C53_8 H53B_8 108.3 . . ?
C54_8 C53_8 H53B_8 108.3 . . ?
H53A_8 C53_8 H53B_8 107.4 . . ?
C53_8 C54_8 C55_8 116.1(8) . . ?
C53_8 C54_8 H54A_8 108.3 . . ?
C55_8 C54_8 H54A_8 108.3 . . ?
C53_8 C54_8 H54B_8 108.3 . . ?
C55_8 C54_8 H54B_8 108.3 . . ?
H54A_8 C54_8 H54B_8 107.4 . . ?
C56_8 C55_8 C54_8 116.1(8) . . ?
C56_8 C55_8 H55A_8 108.3 . . ?
C54_8 C55_8 H55A_8 108.3 . . ?
C56_8 C55_8 H55B_8 108.3 . . ?
C54_8 C55_8 H55B_8 108.3 . . ?
H55A_8 C55_8 H55B_8 107.4 . . ?
C55_8 C56_8 C57_8 116.1(8) . . ?
C55_8 C56_8 H56A_8 108.3 . . ?
C57_8 C56_8 H56A_8 108.3 . . ?
C55_8 C56_8 H56B_8 108.3 . . ?
C57_8 C56_8 H56B_8 108.3 . . ?
H56A_8 C56_8 H56B_8 107.4 . . ?
C56_8 C57_8 H57A_8 109.5 . . ?
C56_8 C57_8 H57B_8 109.5 . . ?
H57A_8 C57_8 H57B_8 109.5 . . ?
C56_8 C57_8 H57C_8 109.5 . . ?
H57A_8 C57_8 H57C_8 109.5 . . ?
H57B_8 C57_8 H57C_8 109.5 . . ?
C51_9 C50_9 C13 108.1(9) . . ?
C51_9 C50_9 H50A_9 110.1 . . ?
C13 C50_9 H50A_9 110.1 . . ?
C51_9 C50_9 H50B_9 110.1 . . ?
C13 C50_9 H50B_9 110.1 . . ?
H50A_9 C50_9 H50B_9 108.4 . . ?
C50_9 C51_9 C52_9 116.1(8) . . ?
C50_9 C51_9 H51A_9 108.3 . . ?
C52_9 C51_9 H51A_9 108.3 . . ?
C50_9 C51_9 H51B_9 108.3 . . ?
C52_9 C51_9 H51B_9 108.3 . . ?
H51A_9 C51_9 H51B_9 107.4 . . ?
C51_9 C52_9 C53_9 116.1(8) . . ?
C51_9 C52_9 H52A_9 108.3 . . ?
C53_9 C52_9 H52A_9 108.3 . . ?
C51_9 C52_9 H52B_9 108.3 . . ?
C53_9 C52_9 H52B_9 108.3 . . ?
H52A_9 C52_9 H52B_9 107.4 . . ?
C54_9 C53_9 C52_9 116.1(8) . . ?
C54_9 C53_9 H53A_9 108.3 . . ?
C52_9 C53_9 H53A_9 108.3 . . ?
C54_9 C53_9 H53B_9 108.3 . . ?
C52_9 C53_9 H53B_9 108.3 . . ?
H53A_9 C53_9 H53B_9 107.4 . . ?
C53_9 C54_9 C55_9 116.1(8) . . ?
C53_9 C54_9 H54A_9 108.3 . . ?
C55_9 C54_9 H54A_9 108.3 . . ?
C53_9 C54_9 H54B_9 108.3 . . ?
C55_9 C54_9 H54B_9 108.3 . . ?
H54A_9 C54_9 H54B_9 107.4 . . ?
C54_9 C55_9 C56_9 116.1(8) . . ?
C54_9 C55_9 H55A_9 108.3 . . ?
C56_9 C55_9 H55A_9 108.3 . . ?
C54_9 C55_9 H55B_9 108.3 . . ?
C56_9 C55_9 H55B_9 108.3 . . ?
H55A_9 C55_9 H55B_9 107.4 . . ?
C55_9 C56_9 C57_9 116.1(8) . . ?
C55_9 C56_9 H56A_9 108.3 . . ?
C57_9 C56_9 H56A_9 108.3 . . ?
C55_9 C56_9 H56B_9 108.3 . . ?
C57_9 C56_9 H56B_9 108.3 . . ?
H56A_9 C56_9 H56B_9 107.4 . . ?
C56_9 C57_9 H57A_9 109.5 . . ?
C56_9 C57_9 H57B_9 109.5 . . ?
H57A_9 C57_9 H57B_9 109.5 . . ?
C56_9 C57_9 H57C_9 109.5 . . ?
H57A_9 C57_9 H57C_9 109.5 . . ?
H57B_9 C57_9 H57C_9 109.5 . . ?
C2 C1_5 C26 99.9(5) . . ?
C2 C1_5 C74_5 116.0(10) . . ?
C26 C1_5 C74_5 107.5(12) . . ?
C2 C1_5 C66_5 108.2(7) . . ?
C26 C1_5 C66_5 108.0(11) . . ?
C74_5 C1_5 C66_5 115.8(7) . . ?
C67_5 C66_5 C1_5 113.1(8) . . ?
C67_5 C66_5 H66A_5 109.0 . . ?
C1_5 C66_5 H66A_5 109.0 . . ?
C67_5 C66_5 H66B_5 109.0 . . ?
C1_5 C66_5 H66B_5 109.0 . . ?
H66A_5 C66_5 H66B_5 107.8 . . ?
C66_5 C67_5 C68_5 114.0(4) . . ?
C66_5 C67_5 H67A_5 108.8 . . ?
C68_5 C67_5 H67A_5 108.8 . . ?
C66_5 C67_5 H67B_5 108.8 . . ?
C68_5 C67_5 H67B_5 108.8 . . ?
H67A_5 C67_5 H67B_5 107.6 . . ?
C67_5 C68_5 C69_5 114.0(4) . . ?
C67_5 C68_5 H68A_5 108.8 . . ?
C69_5 C68_5 H68A_5 108.8 . . ?
C67_5 C68_5 H68B_5 108.8 . . ?
C69_5 C68_5 H68B_5 108.8 . . ?
H68A_5 C68_5 H68B_5 107.6 . . ?
C70_5 C69_5 C68_5 114.0(4) . . ?
C70_5 C69_5 H69A_5 108.8 . . ?
C68_5 C69_5 H69A_5 108.8 . . ?
C70_5 C69_5 H69B_5 108.8 . . ?
C68_5 C69_5 H69B_5 108.8 . . ?
H69A_5 C69_5 H69B_5 107.6 . . ?
C71_5 C70_5 C69_5 114.0(4) . . ?
C71_5 C70_5 H70A_5 108.7 . . ?
C69_5 C70_5 H70A_5 108.7 . . ?
C71_5 C70_5 H70B_5 108.7 . . ?
C69_5 C70_5 H70B_5 108.7 . . ?
H70A_5 C70_5 H70B_5 107.6 . . ?
C70_5 C71_5 C72_5 114.0(4) . . ?
C70_5 C71_5 H71A_5 108.8 . . ?
C72_5 C71_5 H71A_5 108.8 . . ?
C70_5 C71_5 H71B_5 108.8 . . ?
C72_5 C71_5 H71B_5 108.8 . . ?
H71A_5 C71_5 H71B_5 107.6 . . ?
C73_5 C72_5 C71_5 114.0(4) . . ?
C73_5 C72_5 H72A_5 108.8 . . ?
C71_5 C72_5 H72A_5 108.8 . . ?
C73_5 C72_5 H72B_5 108.8 . . ?
C71_5 C72_5 H72B_5 108.8 . . ?
H72A_5 C72_5 H72B_5 107.6 . . ?
C72_5 C73_5 H73A_5 109.5 . . ?
C72_5 C73_5 H73B_5 109.5 . . ?
H73A_5 C73_5 H73B_5 109.5 . . ?
C72_5 C73_5 H73C_5 109.5 . . ?
H73A_5 C73_5 H73C_5 109.5 . . ?
H73B_5 C73_5 H73C_5 109.5 . . ?
C1_5 C74_5 C75_5 121.3(7) . . ?
C1_5 C74_5 H74A_5 107.0 . . ?
C75_5 C74_5 H74A_5 107.0 . . ?
C1_5 C74_5 H74B_5 107.0 . . ?
C75_5 C74_5 H74B_5 107.0 . . ?
H74A_5 C74_5 H74B_5 106.7 . . ?
C76_5 C75_5 C74_5 114.0(4) . . ?
C76_5 C75_5 H75A_5 108.8 . . ?
C74_5 C75_5 H75A_5 108.8 . . ?
C76_5 C75_5 H75B_5 108.8 . . ?
C74_5 C75_5 H75B_5 108.8 . . ?
H75A_5 C75_5 H75B_5 107.6 . . ?
C77_5 C76_5 C75_5 114.0(4) . . ?
C77_5 C76_5 H76A_5 108.8 . . ?
C75_5 C76_5 H76A_5 108.8 . . ?
C77_5 C76_5 H76B_5 108.8 . . ?
C75_5 C76_5 H76B_5 108.8 . . ?
H76A_5 C76_5 H76B_5 107.6 . . ?
C76_5 C77_5 C78_5 114.0(4) . . ?
C76_5 C77_5 H77A_5 108.8 . . ?
C78_5 C77_5 H77A_5 108.8 . . ?
C76_5 C77_5 H77B_5 108.8 . . ?
C78_5 C77_5 H77B_5 108.8 . . ?
H77A_5 C77_5 H77B_5 107.6 . . ?
C79_5 C78_5 C77_5 114.0(4) . . ?
C79_5 C78_5 H78A_5 108.8 . . ?
C77_5 C78_5 H78A_5 108.8 . . ?
C79_5 C78_5 H78B_5 108.8 . . ?
C77_5 C78_5 H78B_5 108.8 . . ?
H78A_5 C78_5 H78B_5 107.6 . . ?
C80_5 C79_5 C78_5 114.0(4) . . ?
C80_5 C79_5 H79A_5 108.7 . . ?
C78_5 C79_5 H79A_5 108.7 . . ?
C80_5 C79_5 H79B_5 108.7 . . ?
C78_5 C79_5 H79B_5 108.7 . . ?
H79A_5 C79_5 H79B_5 107.6 . . ?
C79_5 C80_5 C81_5 114.0(4) . . ?
C79_5 C80_5 H80A_5 108.7 . . ?
C81_5 C80_5 H80A_5 108.7 . . ?
C79_5 C80_5 H80B_5 108.7 . . ?
C81_5 C80_5 H80B_5 108.7 . . ?
H80A_5 C80_5 H80B_5 107.6 . . ?
C80_5 C81_5 H81A_5 109.5 . . ?
C80_5 C81_5 H81B_5 109.5 . . ?
H81A_5 C81_5 H81B_5 109.5 . . ?
C80_5 C81_5 H81C_5 109.5 . . ?
H81A_5 C81_5 H81C_5 109.5 . . ?
H81B_5 C81_5 H81C_5 109.5 . . ?
C26 C1_4 C2 99.9(5) . . ?
C26 C1_4 C66_4 118.9(10) . . ?
C2 C1_4 C66_4 113.1(6) . . ?
C26 C1_4 C74_4 106.5(9) . . ?
C2 C1_4 C74_4 99.8(7) . . ?
C66_4 C1_4 C74_4 115.8(7) . . ?
C67_4 C66_4 C1_4 113.1(8) . . ?
C67_4 C66_4 H66A_4 109.0 . . ?
C1_4 C66_4 H66A_4 109.0 . . ?
C67_4 C66_4 H66B_4 109.0 . . ?
C1_4 C66_4 H66B_4 109.0 . . ?
H66A_4 C66_4 H66B_4 107.8 . . ?
C68_4 C67_4 C66_4 114.0(4) . . ?
C68_4 C67_4 H67A_4 108.8 . . ?
C66_4 C67_4 H67A_4 108.8 . . ?
C68_4 C67_4 H67B_4 108.8 . . ?
C66_4 C67_4 H67B_4 108.8 . . ?
H67A_4 C67_4 H67B_4 107.6 . . ?
C67_4 C68_4 C69_4 114.0(4) . . ?
C67_4 C68_4 H68A_4 108.8 . . ?
C69_4 C68_4 H68A_4 108.8 . . ?
C67_4 C68_4 H68B_4 108.8 . . ?
C69_4 C68_4 H68B_4 108.8 . . ?
H68A_4 C68_4 H68B_4 107.6 . . ?
C68_4 C69_4 C70_4 114.0(4) . . ?
C68_4 C69_4 H69A_4 108.8 . . ?
C70_4 C69_4 H69A_4 108.8 . . ?
C68_4 C69_4 H69B_4 108.8 . . ?
C70_4 C69_4 H69B_4 108.8 . . ?
H69A_4 C69_4 H69B_4 107.6 . . ?
C71_4 C70_4 C69_4 114.0(4) . . ?
C71_4 C70_4 H70A_4 108.8 . . ?
C69_4 C70_4 H70A_4 108.8 . . ?
C71_4 C70_4 H70B_4 108.8 . . ?
C69_4 C70_4 H70B_4 108.8 . . ?
H70A_4 C70_4 H70B_4 107.6 . . ?
C72_4 C71_4 C70_4 114.0(4) . . ?
C72_4 C71_4 H71A_4 108.8 . . ?
C70_4 C71_4 H71A_4 108.8 . . ?
C72_4 C71_4 H71B_4 108.8 . . ?
C70_4 C71_4 H71B_4 108.8 . . ?
H71A_4 C71_4 H71B_4 107.6 . . ?
C73_4 C72_4 C71_4 114.0(4) . . ?
C73_4 C72_4 H72A_4 108.8 . . ?
C71_4 C72_4 H72A_4 108.8 . . ?
C73_4 C72_4 H72B_4 108.8 . . ?
C71_4 C72_4 H72B_4 108.8 . . ?
H72A_4 C72_4 H72B_4 107.6 . . ?
C72_4 C73_4 H73A_4 109.5 . . ?
C72_4 C73_4 H73B_4 109.5 . . ?
H73A_4 C73_4 H73B_4 109.5 . . ?
C72_4 C73_4 H73C_4 109.5 . . ?
H73A_4 C73_4 H73C_4 109.5 . . ?
H73B_4 C73_4 H73C_4 109.5 . . ?
C75_4 C74_4 C1_4 121.5(8) . . ?
C75_4 C74_4 H74A_4 106.9 . . ?
C1_4 C74_4 H74A_4 106.9 . . ?
C75_4 C74_4 H74B_4 106.9 . . ?
C1_4 C74_4 H74B_4 106.9 . . ?
H74A_4 C74_4 H74B_4 106.7 . . ?
C74_4 C75_4 C76_4 114.0(4) . . ?
C74_4 C75_4 H75A_4 108.7 . . ?
C76_4 C75_4 H75A_4 108.7 . . ?
C74_4 C75_4 H75B_4 108.7 . . ?
C76_4 C75_4 H75B_4 108.7 . . ?
H75A_4 C75_4 H75B_4 107.6 . . ?
C77_4 C76_4 C75_4 114.0(4) . . ?
C77_4 C76_4 H76A_4 108.7 . . ?
C75_4 C76_4 H76A_4 108.7 . . ?
C77_4 C76_4 H76B_4 108.7 . . ?
C75_4 C76_4 H76B_4 108.7 . . ?
H76A_4 C76_4 H76B_4 107.6 . . ?
C76_4 C77_4 C78_4 114.0(4) . . ?
C76_4 C77_4 H77A_4 108.7 . . ?
C78_4 C77_4 H77A_4 108.7 . . ?
C76_4 C77_4 H77B_4 108.7 . . ?
C78_4 C77_4 H77B_4 108.7 . . ?
H77A_4 C77_4 H77B_4 107.6 . . ?
C79_4 C78_4 C77_4 114.0(4) . . ?
C79_4 C78_4 H78A_4 108.7 . . ?
C77_4 C78_4 H78A_4 108.7 . . ?
C79_4 C78_4 H78B_4 108.7 . . ?
C77_4 C78_4 H78B_4 108.7 . . ?
H78A_4 C78_4 H78B_4 107.6 . . ?
C78_4 C79_4 C80_4 114.0(4) . . ?
C78_4 C79_4 H79A_4 108.7 . . ?
C80_4 C79_4 H79A_4 108.7 . . ?
C78_4 C79_4 H79B_4 108.7 . . ?
C80_4 C79_4 H79B_4 108.7 . . ?
H79A_4 C79_4 H79B_4 107.6 . . ?
C79_4 C80_4 C81_4 114.0(4) . . ?
C79_4 C80_4 H80A_4 108.7 . . ?
C81_4 C80_4 H80A_4 108.7 . . ?
C79_4 C80_4 H80B_4 108.7 . . ?
C81_4 C80_4 H80B_4 108.7 . . ?
H80A_4 C80_4 H80B_4 107.6 . . ?
C80_4 C81_4 H81A_4 109.5 . . ?
C80_4 C81_4 H81B_4 109.5 . . ?
H81A_4 C81_4 H81B_4 109.5 . . ?
C80_4 C81_4 H81C_4 109.5 . . ?
H81A_4 C81_4 H81C_4 109.5 . . ?
H81B_4 C81_4 H81C_4 109.5 . . ?
C2 C1_6 C26 99.9(5) . . ?
C2 C1_6 C74_6 113.9(10) . . ?
C26 C1_6 C74_6 106.8(7) . . ?
C2 C1_6 C66_6 113.3(11) . . ?
C26 C1_6 C66_6 105.0(6) . . ?
C74_6 C1_6 C66_6 115.8(7) . . ?
C67_6 C66_6 C1_6 113.2(8) . . ?
C67_6 C66_6 H66A_6 108.9 . . ?
C1_6 C66_6 H66A_6 108.9 . . ?
C67_6 C66_6 H66B_6 108.9 . . ?
C1_6 C66_6 H66B_6 108.9 . . ?
H66A_6 C66_6 H66B_6 107.8 . . ?
C66_6 C67_6 C68_6 114.0(4) . . ?
C66_6 C67_6 H67A_6 108.8 . . ?
C68_6 C67_6 H67A_6 108.7 . . ?
C66_6 C67_6 H67B_6 108.7 . . ?
C68_6 C67_6 H67B_6 108.8 . . ?
H67A_6 C67_6 H67B_6 107.6 . . ?
C69_6 C68_6 C67_6 114.0(4) . . ?
C69_6 C68_6 H68A_6 108.7 . . ?
C67_6 C68_6 H68A_6 108.7 . . ?
C69_6 C68_6 H68B_6 108.7 . . ?
C67_6 C68_6 H68B_6 108.8 . . ?
H68A_6 C68_6 H68B_6 107.6 . . ?
C68_6 C69_6 C70_6 114.0(4) . . ?
C68_6 C69_6 H69A_6 108.7 . . ?
C70_6 C69_6 H69A_6 108.7 . . ?
C68_6 C69_6 H69B_6 108.7 . . ?
C70_6 C69_6 H69B_6 108.7 . . ?
H69A_6 C69_6 H69B_6 107.6 . . ?
C69_6 C70_6 C71_6 114.0(4) . . ?
C69_6 C70_6 H70A_6 108.8 . . ?
C71_6 C70_6 H70A_6 108.8 . . ?
C69_6 C70_6 H70B_6 108.8 . . ?
C71_6 C70_6 H70B_6 108.8 . . ?
H70A_6 C70_6 H70B_6 107.6 . . ?
C72_6 C71_6 C70_6 114.0(4) . . ?
C72_6 C71_6 H71A_6 108.8 . . ?
C70_6 C71_6 H71A_6 108.8 . . ?
C72_6 C71_6 H71B_6 108.8 . . ?
C70_6 C71_6 H71B_6 108.8 . . ?
H71A_6 C71_6 H71B_6 107.6 . . ?
C73_6 C72_6 C71_6 114.0(4) . . ?
C73_6 C72_6 H72A_6 108.8 . . ?
C71_6 C72_6 H72A_6 108.8 . . ?
C73_6 C72_6 H72B_6 108.8 . . ?
C71_6 C72_6 H72B_6 108.8 . . ?
H72A_6 C72_6 H72B_6 107.6 . . ?
C72_6 C73_6 H73A_6 109.5 . . ?
C72_6 C73_6 H73B_6 109.5 . . ?
H73A_6 C73_6 H73B_6 109.5 . . ?
C72_6 C73_6 H73C_6 109.5 . . ?
H73A_6 C73_6 H73C_6 109.5 . . ?
H73B_6 C73_6 H73C_6 109.5 . . ?
C75_6 C74_6 C1_6 121.5(8) . . ?
C75_6 C74_6 H74A_6 107.0 . . ?
C1_6 C74_6 H74A_6 107.0 . . ?
C75_6 C74_6 H74B_6 107.0 . . ?
C1_6 C74_6 H74B_6 107.0 . . ?
H74A_6 C74_6 H74B_6 106.7 . . ?
C74_6 C75_6 C76_6 114.0(4) . . ?
C74_6 C75_6 H75A_6 108.7 . . ?
C76_6 C75_6 H75A_6 108.7 . . ?
C74_6 C75_6 H75B_6 108.7 . . ?
C76_6 C75_6 H75B_6 108.7 . . ?
H75A_6 C75_6 H75B_6 107.6 . . ?
C77_6 C76_6 C75_6 114.0(4) . . ?
C77_6 C76_6 H76A_6 108.7 . . ?
C75_6 C76_6 H76A_6 108.7 . . ?
C77_6 C76_6 H76B_6 108.7 . . ?
C75_6 C76_6 H76B_6 108.7 . . ?
H76A_6 C76_6 H76B_6 107.6 . . ?
C76_6 C77_6 C78_6 114.0(4) . . ?
C76_6 C77_6 H77A_6 108.7 . . ?
C78_6 C77_6 H77A_6 108.7 . . ?
C76_6 C77_6 H77B_6 108.7 . . ?
C78_6 C77_6 H77B_6 108.7 . . ?
H77A_6 C77_6 H77B_6 107.6 . . ?
C77_6 C78_6 C79_6 114.0(4) . . ?
C77_6 C78_6 H78A_6 108.8 . . ?
C79_6 C78_6 H78A_6 108.8 . . ?
C77_6 C78_6 H78B_6 108.8 . . ?
C79_6 C78_6 H78B_6 108.8 . . ?
H78A_6 C78_6 H78B_6 107.6 . . ?
C80_6 C79_6 C78_6 114.0(4) . . ?
C80_6 C79_6 H79A_6 108.8 . . ?
C78_6 C79_6 H79A_6 108.8 . . ?
C80_6 C79_6 H79B_6 108.8 . . ?
C78_6 C79_6 H79B_6 108.8 . . ?
H79A_6 C79_6 H79B_6 107.6 . . ?
C81_6 C80_6 C79_6 114.0(4) . . ?
C81_6 C80_6 H80A_6 108.7 . . ?
C79_6 C80_6 H80A_6 108.7 . . ?
C81_6 C80_6 H80B_6 108.7 . . ?
C79_6 C80_6 H80B_6 108.7 . . ?
H80A_6 C80_6 H80B_6 107.6 . . ?
C80_6 C81_6 H81A_6 109.5 . . ?
C80_6 C81_6 H81B_6 109.5 . . ?
H81A_6 C81_6 H81B_6 109.5 . . ?
C80_6 C81_6 H81C_6 109.5 . . ?
H81A_6 C81_6 H81C_6 109.5 . . ?
H81B_6 C81_6 H81C_6 109.5 . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.110



# start Validation Reply Form
_vrf_FORMU01_ga_CHEM0781_sq      
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
RESPONSE: This is due to the highly disordered solvent molecules
in the crystal lattice were treated with PLATON/SQUEEZE. Description is 
provided in the "refine_special_details" section.
;

# end Validation Reply Form

