# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_P19112_sq
_database_code_depnum_ccdc_archive 'CCDC 2011836'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;Department of Chemistry, Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H72 S6'
_chemical_formula_weight         1634.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3999(4)
_cell_length_b                   18.2420(6)
_cell_length_c                   21.0069(6)
_cell_angle_alpha                75.9362(19)
_cell_angle_beta                 80.3480(17)
_cell_angle_gamma                78.2771(17)
_cell_volume                     5200.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      74.57

_exptl_crystal_description       blade
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.543
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker Photon3 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.4
_diffrn_reflns_number            108676
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             20143
_reflns_number_gt                16689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2018.7.0 (Bruker-AXS, 2019)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Kappa DUO four-circle diffractometer, Bruker Photon3 CPAD. 

 SQUEEZE used to deal with highly disrdered chlorobenzene.
 SQUEEZE ound about four molecules of Ph-Cl.
 I stopped modelling after five partially occupied positions 
 with no end in sight.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+2.2580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20143
_refine_ls_number_parameters     1571
_refine_ls_number_restraints     8979
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.64175(3) 0.33931(3) 0.38645(2) 0.02584(11) Uani 1 1 d D . . . .
C21 C 0.71812(13) 0.38713(12) 0.32428(9) 0.0237(4) Uani 1 1 d D . . . .
C22 C 0.81114(14) 0.35166(13) 0.32909(10) 0.0302(4) Uani 1 1 d D . . . .
H22 H 0.863945 0.369753 0.300364 0.036 Uiso 1 1 calc R U . . .
C23 C 0.82083(15) 0.28600(13) 0.38057(10) 0.0340(5) Uani 1 1 d D . . . .
H23 H 0.880650 0.254985 0.389583 0.041 Uiso 1 1 calc R U . . .
C24 C 0.73547(15) 0.27117(12) 0.41645(10) 0.0327(5) Uani 1 1 d D U . . .
C25 C 0.7198(4) 0.2053(4) 0.4703(3) 0.0379(7) Uani 0.514(16) 1 d D U P A 1
C26 C 0.7450(7) 0.1277(4) 0.4741(4) 0.0447(17) Uani 0.514(16) 1 d D U P A 1
H26 H 0.778073 0.106931 0.437691 0.054 Uiso 0.514(16) 1 calc R U P A 1
C27 C 0.7183(7) 0.0814(4) 0.5357(4) 0.0426(17) Uani 0.514(16) 1 d D U P A 1
H27 H 0.732931 0.026989 0.545396 0.051 Uiso 0.514(16) 1 calc R U P A 1
C28 C 0.6684(6) 0.1237(6) 0.5804(3) 0.0346(9) Uani 0.514(16) 1 d D U P A 1
S2 S 0.6549(6) 0.2217(6) 0.5448(5) 0.0226(5) Uani 0.514(16) 1 d D U P A 1
C25A C 0.7237(5) 0.2110(4) 0.4756(3) 0.0379(7) Uani 0.486(16) 1 d D U P A 2
C26A C 0.7790(7) 0.1389(4) 0.4828(3) 0.0420(17) Uani 0.486(16) 1 d D U P A 2
H26A H 0.828153 0.122781 0.450357 0.050 Uiso 0.486(16) 1 calc R U P A 2
C27A C 0.7526(7) 0.0922(4) 0.5450(3) 0.0389(16) Uani 0.486(16) 1 d D U P A 2
H27A H 0.783113 0.040680 0.558876 0.047 Uiso 0.486(16) 1 calc R U P A 2
C28A C 0.6786(7) 0.1280(6) 0.5839(3) 0.0346(9) Uani 0.486(16) 1 d D U P A 2
S2A S 0.6432(6) 0.2223(6) 0.5429(5) 0.0226(5) Uani 0.486(16) 1 d D U P A 2
S3 S 0.39755(4) 0.24115(3) 0.71212(3) 0.03070(12) Uani 1 1 d D . . . .
C31 C 0.46342(14) 0.18030(11) 0.66333(10) 0.0254(4) Uani 1 1 d D . . . .
C32 C 0.43097(13) 0.19762(12) 0.60260(10) 0.0265(4) Uani 1 1 d D . . . .
H32 H 0.457848 0.170478 0.568719 0.032 Uiso 1 1 calc R U . . .
C33 C 0.35434(13) 0.25922(12) 0.59535(10) 0.0264(4) Uani 1 1 d D . . . .
H33 H 0.323903 0.277793 0.556371 0.032 Uiso 1 1 calc R U . . .
C34 C 0.32796(13) 0.28993(11) 0.65119(10) 0.0240(4) Uani 1 1 d D . . . .
C35 C 0.25365(13) 0.35307(11) 0.66290(10) 0.0234(4) Uani 1 1 d D . . . .
C36 C 0.22399(14) 0.37951(12) 0.72027(10) 0.0266(4) Uani 1 1 d D . . . .
H36 H 0.250537 0.356653 0.760377 0.032 Uiso 1 1 calc R U . . .
C37 C 0.15040(13) 0.44381(12) 0.71364(10) 0.0246(4) Uani 1 1 d D . . . .
H37 H 0.121657 0.468283 0.748917 0.030 Uiso 1 1 calc R U . . .
C38 C 0.12455(12) 0.46742(11) 0.65100(9) 0.0219(4) Uani 1 1 d D . . . .
S4 S 0.19139(3) 0.40918(3) 0.59993(2) 0.02526(11) Uani 1 1 d D . . . .
S5 S 0.24625(3) 0.57955(3) 0.50870(2) 0.02564(11) Uani 1 1 d D . . . .
C41 C 0.12675(12) 0.58082(11) 0.50413(10) 0.0228(4) Uani 1 1 d D . . . .
C42 C 0.11420(14) 0.57712(14) 0.44217(11) 0.0325(5) Uani 1 1 d D . . . .
H42 H 0.053590 0.577878 0.429583 0.039 Uiso 1 1 calc R U . . .
C43 C 0.20002(14) 0.57206(15) 0.39857(11) 0.0362(5) Uani 1 1 d D . . . .
H43 H 0.203021 0.568912 0.353772 0.043 Uiso 1 1 calc R U . . .
C44 C 0.27889(13) 0.57214(11) 0.42747(10) 0.0277(4) Uani 1 1 d D U . . .
C45 C 0.3781(3) 0.55735(15) 0.3987(3) 0.0247(5) Uani 0.593(14) 1 d D U P B 1
C46 C 0.4590(5) 0.5544(4) 0.4275(4) 0.0180(9) Uani 0.593(14) 1 d D U P B 1
H46 H 0.457033 0.563353 0.470432 0.022 Uiso 0.593(14) 1 calc R U P B 1
C47 C 0.5451(6) 0.5367(5) 0.3860(4) 0.0199(9) Uani 0.593(14) 1 d D U P B 1
H47 H 0.606828 0.531169 0.398759 0.024 Uiso 0.593(14) 1 calc R U P B 1
C48 C 0.5300(5) 0.5285(5) 0.3262(3) 0.0246(4) Uani 0.593(14) 1 d D U P B 1
S6 S 0.40934(16) 0.5464(3) 0.31814(19) 0.0256(6) Uani 0.593(14) 1 d D U P B 1
C45A C 0.3801(4) 0.5616(2) 0.4014(4) 0.0247(5) Uani 0.407(14) 1 d D U P B 2
C46A C 0.4594(8) 0.5733(6) 0.4209(6) 0.0180(9) Uani 0.407(14) 1 d D U P B 2
H46A H 0.458824 0.593763 0.458429 0.022 Uiso 0.407(14) 1 calc R U P B 2
C47A C 0.5438(9) 0.5517(7) 0.3793(6) 0.0199(9) Uani 0.407(14) 1 d D U P B 2
H47A H 0.605818 0.554380 0.387543 0.024 Uiso 0.407(14) 1 calc R U P B 2
C48A C 0.5279(7) 0.5266(7) 0.3261(4) 0.0246(4) Uani 0.407(14) 1 d D U P B 2
S6A S 0.4078(2) 0.5199(5) 0.3320(3) 0.0286(8) Uani 0.407(14) 1 d D U P B 2
C1 C 0.67970(12) 0.44945(11) 0.27337(9) 0.0214(4) Uani 1 1 d D . . . .
C2 C 0.59957(13) 0.50594(12) 0.27294(9) 0.0233(4) Uani 1 1 d D . . . .
C3 C 0.61585(13) 0.53132(11) 0.19918(9) 0.0239(4) Uani 1 1 d D U . . .
C5 C 0.56056(15) 0.57067(12) 0.15200(10) 0.0315(5) Uani 1 1 d D U . . .
C101 C 0.5938(5) 0.5577(4) 0.0828(2) 0.0349(16) Uani 0.546(5) 1 d D U P C 1
C102 C 0.6073(9) 0.4842(5) 0.0695(4) 0.0328(17) Uani 0.546(5) 1 d D U P C 1
H102 H 0.596081 0.442452 0.105252 0.039 Uiso 0.546(5) 1 calc R U P C 1
C103 C 0.6365(6) 0.4692(4) 0.0060(3) 0.0446(15) Uani 0.546(5) 1 d D U P C 1
H103 H 0.645366 0.418194 -0.000150 0.054 Uiso 0.546(5) 1 calc R U P C 1
C104 C 0.6527(5) 0.5290(3) -0.0482(3) 0.0460(13) Uani 0.546(5) 1 d D U P C 1
H104 H 0.671986 0.519131 -0.091288 0.055 Uiso 0.546(5) 1 calc R U P C 1
C105 C 0.6402(4) 0.6028(3) -0.0383(2) 0.0425(12) Uani 0.546(5) 1 d D U P C 1
H105 H 0.650834 0.644034 -0.074654 0.051 Uiso 0.546(5) 1 calc R U P C 1
C106 C 0.6121(4) 0.6165(3) 0.02491(19) 0.0349(11) Uani 0.546(5) 1 d D U P C 1
H106 H 0.604611 0.667655 0.030264 0.042 Uiso 0.546(5) 1 calc R U P C 1
C111 C 0.4698(4) 0.6232(4) 0.1620(3) 0.0332(13) Uani 0.556(8) 1 d D U P C 1
C112 C 0.4694(5) 0.6816(3) 0.1923(3) 0.0322(13) Uani 0.556(8) 1 d D U P C 1
H112 H 0.526491 0.690688 0.203733 0.039 Uiso 0.556(8) 1 calc R U P C 1
C113 C 0.3819(3) 0.7271(3) 0.2057(4) 0.0413(12) Uani 0.556(8) 1 d D U P C 1
H113 H 0.378350 0.768177 0.226933 0.050 Uiso 0.556(8) 1 calc R U P C 1
C114 C 0.3003(3) 0.7130(3) 0.1882(3) 0.0442(13) Uani 0.556(8) 1 d D U P C 1
H114 H 0.240298 0.743240 0.198816 0.053 Uiso 0.556(8) 1 calc R U P C 1
C115 C 0.3054(3) 0.6553(3) 0.1556(3) 0.0392(12) Uani 0.556(8) 1 d D U P C 1
H115 H 0.248559 0.646431 0.143578 0.047 Uiso 0.556(8) 1 calc R U P C 1
C116 C 0.3906(4) 0.6104(4) 0.1401(3) 0.0326(13) Uani 0.556(8) 1 d D U P C 1
H116 H 0.395043 0.572242 0.115514 0.039 Uiso 0.556(8) 1 calc R U P C 1
C01A C 0.5750(6) 0.5693(6) 0.0813(3) 0.0405(19) Uani 0.454(5) 1 d D U P C 2
C02A C 0.6137(12) 0.5013(6) 0.0629(5) 0.041(2) Uani 0.454(5) 1 d D U P C 2
H02A H 0.628478 0.455141 0.094695 0.049 Uiso 0.454(5) 1 calc R U P C 2
C03A C 0.6300(7) 0.5034(5) -0.0044(4) 0.0472(18) Uani 0.454(5) 1 d D U P C 2
H03A H 0.657188 0.457944 -0.019829 0.057 Uiso 0.454(5) 1 calc R U P C 2
C04A C 0.6070(5) 0.5714(5) -0.0489(3) 0.0458(14) Uani 0.454(5) 1 d D U P C 2
H04A H 0.621958 0.572822 -0.094936 0.055 Uiso 0.454(5) 1 calc R U P C 2
C05A C 0.5631(4) 0.6365(3) -0.0283(2) 0.0434(14) Uani 0.454(5) 1 d D U P C 2
H05A H 0.545327 0.682097 -0.060000 0.052 Uiso 0.454(5) 1 calc R U P C 2
C06A C 0.5440(4) 0.6369(3) 0.0388(2) 0.0343(13) Uani 0.454(5) 1 d D U P C 2
H06A H 0.511413 0.681207 0.054339 0.041 Uiso 0.454(5) 1 calc R U P C 2
C11A C 0.4675(5) 0.6152(5) 0.1785(4) 0.0381(19) Uani 0.444(8) 1 d D U P C 2
C12A C 0.4614(6) 0.6687(5) 0.2184(4) 0.0336(16) Uani 0.444(8) 1 d D U P C 2
H12A H 0.519652 0.677041 0.228836 0.040 Uiso 0.444(8) 1 calc R U P C 2
C13A C 0.3762(4) 0.7105(4) 0.2439(5) 0.0432(16) Uani 0.444(8) 1 d D U P C 2
H13A H 0.377981 0.746595 0.269394 0.052 Uiso 0.444(8) 1 calc R U P C 2
C14A C 0.2891(4) 0.6986(4) 0.2315(4) 0.0465(17) Uani 0.444(8) 1 d D U P C 2
H14A H 0.230862 0.725365 0.249446 0.056 Uiso 0.444(8) 1 calc R U P C 2
C15A C 0.2881(4) 0.6476(4) 0.1928(4) 0.0418(16) Uani 0.444(8) 1 d D U P C 2
H15A H 0.229059 0.639191 0.183946 0.050 Uiso 0.444(8) 1 calc R U P C 2
C16A C 0.3745(5) 0.6083(5) 0.1666(4) 0.0312(15) Uani 0.444(8) 1 d D U P C 2
H16A H 0.371355 0.574730 0.139092 0.037 Uiso 0.444(8) 1 calc R U P C 2
C4 C 0.70828(13) 0.47527(11) 0.20088(9) 0.0220(4) Uani 1 1 d D U . . .
C6 C 0.78785(13) 0.46064(10) 0.15832(9) 0.0228(4) Uani 1 1 d D U . . .
C201 C 0.8509(6) 0.3850(4) 0.1746(3) 0.0239(16) Uani 0.56(2) 1 d D U P D 1
C202 C 0.8113(8) 0.3179(5) 0.1924(7) 0.0326(17) Uani 0.56(2) 1 d D U P D 1
H202 H 0.745175 0.320202 0.190959 0.039 Uiso 0.56(2) 1 calc R U P D 1
C203 C 0.8694(9) 0.2478(4) 0.2123(5) 0.0425(18) Uani 0.56(2) 1 d D U P D 1
H203 H 0.842605 0.202150 0.225114 0.051 Uiso 0.56(2) 1 calc R U P D 1
C204 C 0.9660(9) 0.2442(5) 0.2137(4) 0.0378(17) Uani 0.56(2) 1 d D U P D 1
H204 H 1.004876 0.196153 0.228281 0.045 Uiso 0.56(2) 1 calc R U P D 1
C205 C 1.0062(6) 0.3102(6) 0.1938(5) 0.0349(17) Uani 0.56(2) 1 d D U P D 1
H205 H 1.072792 0.307640 0.193585 0.042 Uiso 0.56(2) 1 calc R U P D 1
C206 C 0.9482(7) 0.3799(6) 0.1744(8) 0.031(2) Uani 0.56(2) 1 d D U P D 1
H206 H 0.975643 0.425238 0.160633 0.037 Uiso 0.56(2) 1 calc R U P D 1
C211 C 0.8179(5) 0.5169(4) 0.0979(3) 0.0265(16) Uani 0.60(2) 1 d D U P D 1
C212 C 0.8584(12) 0.4947(7) 0.0385(5) 0.033(2) Uani 0.60(2) 1 d D U P D 1
H212 H 0.861923 0.443211 0.035199 0.040 Uiso 0.60(2) 1 calc R U P D 1
C213 C 0.8935(12) 0.5471(6) -0.0157(6) 0.036(2) Uani 0.60(2) 1 d D U P D 1
H213 H 0.923362 0.530342 -0.054746 0.043 Uiso 0.60(2) 1 calc R U P D 1
C214 C 0.8854(7) 0.6227(4) -0.0134(4) 0.0326(15) Uani 0.60(2) 1 d D U P D 1
H214 H 0.907288 0.658548 -0.051058 0.039 Uiso 0.60(2) 1 calc R U P D 1
C215 C 0.8452(7) 0.6460(3) 0.0444(3) 0.0303(14) Uani 0.60(2) 1 d D U P D 1
H215 H 0.840086 0.698048 0.046737 0.036 Uiso 0.60(2) 1 calc R U P D 1
C216 C 0.8121(7) 0.5937(4) 0.0992(4) 0.0272(14) Uani 0.60(2) 1 d D U P D 1
H216 H 0.784760 0.610809 0.138536 0.033 Uiso 0.60(2) 1 calc R U P D 1
C01B C 0.8625(7) 0.3918(5) 0.1758(4) 0.024(2) Uani 0.44(2) 1 d D U P D 2
C02B C 0.8365(9) 0.3192(6) 0.1937(8) 0.031(2) Uani 0.44(2) 1 d D U P D 2
H02B H 0.772475 0.314134 0.192547 0.037 Uiso 0.44(2) 1 calc R U P D 2
C03B C 0.9043(11) 0.2535(5) 0.2134(5) 0.038(2) Uani 0.44(2) 1 d D U P D 2
H03B H 0.886258 0.204186 0.224987 0.045 Uiso 0.44(2) 1 calc R U P D 2
C04B C 0.9963(10) 0.2609(7) 0.2158(4) 0.034(2) Uani 0.44(2) 1 d D U P D 2
H04B H 1.041462 0.216798 0.230718 0.041 Uiso 0.44(2) 1 calc R U P D 2
C05B C 1.0240(7) 0.3323(8) 0.1966(5) 0.0291(19) Uani 0.44(2) 1 d D U P D 2
H05B H 1.087991 0.336873 0.198243 0.035 Uiso 0.44(2) 1 calc R U P D 2
C06B C 0.9584(7) 0.3971(7) 0.1748(9) 0.023(2) Uani 0.44(2) 1 d D U P D 2
H06B H 0.978706 0.445381 0.159182 0.028 Uiso 0.44(2) 1 calc R U P D 2
C11B C 0.8102(7) 0.5150(6) 0.0946(4) 0.0198(19) Uani 0.40(2) 1 d D U P D 2
C12B C 0.8614(16) 0.4855(9) 0.0408(7) 0.025(3) Uani 0.40(2) 1 d D U P D 2
H12B H 0.881566 0.431811 0.044911 0.030 Uiso 0.40(2) 1 calc R U P D 2
C13B C 0.8823(17) 0.5362(8) -0.0185(8) 0.028(3) Uani 0.40(2) 1 d D U P D 2
H13B H 0.912839 0.516893 -0.056252 0.033 Uiso 0.40(2) 1 calc R U P D 2
C14B C 0.8592(9) 0.6142(6) -0.0233(5) 0.026(2) Uani 0.40(2) 1 d D U P D 2
H14B H 0.876331 0.648262 -0.063663 0.031 Uiso 0.40(2) 1 calc R U P D 2
C15B C 0.8111(10) 0.6429(4) 0.0304(5) 0.025(2) Uani 0.40(2) 1 d D U P D 2
H15B H 0.795717 0.696767 0.026943 0.030 Uiso 0.40(2) 1 calc R U P D 2
C16B C 0.7851(9) 0.5935(6) 0.0895(5) 0.0239(19) Uani 0.40(2) 1 d D U P D 2
H16B H 0.750430 0.613303 0.126023 0.029 Uiso 0.40(2) 1 calc R U P D 2
C7 C 0.54535(14) 0.12390(11) 0.68428(10) 0.0261(4) Uani 1 1 d D . . . .
C8 C 0.63088(15) 0.09920(12) 0.64919(10) 0.0301(4) Uani 1 1 d D U . . .
C9 C 0.66300(14) 0.04065(11) 0.70804(10) 0.0263(4) Uani 1 1 d D U . . .
C11 C 0.72942(13) -0.02337(11) 0.71973(10) 0.0277(4) Uani 1 1 d D U . . .
C301 C 0.7183(6) -0.0852(3) 0.7799(2) 0.0312(18) Uani 0.70(4) 1 d D U P E 1
C302 C 0.6318(6) -0.1121(6) 0.7993(6) 0.0260(16) Uani 0.70(4) 1 d D U P E 1
H302 H 0.579864 -0.090196 0.774382 0.031 Uiso 0.70(4) 1 calc R U P E 1
C303 C 0.6207(8) -0.1706(6) 0.8547(6) 0.0351(18) Uani 0.70(4) 1 d D U P E 1
H303 H 0.560925 -0.187635 0.867934 0.042 Uiso 0.70(4) 1 calc R U P E 1
C304 C 0.6959(10) -0.2041(6) 0.8908(5) 0.0398(18) Uani 0.70(4) 1 d D U P E 1
H304 H 0.688376 -0.245027 0.928085 0.048 Uiso 0.70(4) 1 calc R U P E 1
C305 C 0.7818(10) -0.1782(7) 0.8726(6) 0.0433(19) Uani 0.70(4) 1 d D U P E 1
H305 H 0.833304 -0.200299 0.898007 0.052 Uiso 0.70(4) 1 calc R U P E 1
C306 C 0.7931(8) -0.1196(9) 0.8171(7) 0.0426(19) Uani 0.70(4) 1 d D U P E 1
H306 H 0.853053 -0.102681 0.804313 0.051 Uiso 0.70(4) 1 calc R U P E 1
C311 C 0.8107(5) -0.0385(6) 0.6676(4) 0.0297(18) Uani 0.509(19) 1 d D U P E 1
C312 C 0.8356(11) -0.1074(9) 0.6467(10) 0.034(2) Uani 0.509(19) 1 d D U P E 1
H312 H 0.800326 -0.147742 0.666088 0.041 Uiso 0.509(19) 1 calc R U P E 1
C313 C 0.9114(9) -0.1176(7) 0.5977(7) 0.042(2) Uani 0.509(19) 1 d D U P E 1
H313 H 0.927771 -0.164989 0.583951 0.050 Uiso 0.509(19) 1 calc R U P E 1
C314 C 0.9635(6) -0.0595(5) 0.5686(6) 0.051(2) Uani 0.509(19) 1 d D U P E 1
H314 H 1.014596 -0.066751 0.534448 0.061 Uiso 0.509(19) 1 calc R U P E 1
C315 C 0.9412(6) 0.0092(5) 0.5892(6) 0.055(2) Uani 0.509(19) 1 d D U P E 1
H315 H 0.977664 0.048935 0.570405 0.066 Uiso 0.509(19) 1 calc R U P E 1
C316 C 0.8648(7) 0.0190(6) 0.6377(6) 0.043(2) Uani 0.509(19) 1 d D U P E 1
H316 H 0.848550 0.066549 0.651225 0.052 Uiso 0.509(19) 1 calc R U P E 1
C01C C 0.7211(12) -0.0838(6) 0.7818(4) 0.021(3) Uani 0.30(4) 1 d D U P E 2
C02C C 0.6363(14) -0.1087(14) 0.8110(11) 0.022(3) Uani 0.30(4) 1 d D U P E 2
H02C H 0.578323 -0.084932 0.793243 0.026 Uiso 0.30(4) 1 calc R U P E 2
C03C C 0.6360(17) -0.1689(13) 0.8667(10) 0.026(3) Uani 0.30(4) 1 d D U P E 2
H03C H 0.578989 -0.188985 0.884822 0.031 Uiso 0.30(4) 1 calc R U P E 2
C04C C 0.7194(19) -0.1993(13) 0.8953(11) 0.035(4) Uani 0.30(4) 1 d D U P E 2
H04C H 0.718090 -0.237238 0.935310 0.042 Uiso 0.30(4) 1 calc R U P E 2
C05C C 0.8039(18) -0.1750(17) 0.8663(13) 0.042(3) Uani 0.30(4) 1 d D U P E 2
H05C H 0.861309 -0.197965 0.885034 0.050 Uiso 0.30(4) 1 calc R U P E 2
C06C C 0.8055(16) -0.1172(19) 0.8100(14) 0.034(3) Uani 0.30(4) 1 d D U P E 2
H06C H 0.863888 -0.100033 0.790291 0.041 Uiso 0.30(4) 1 calc R U P E 2
C11C C 0.8207(5) -0.0366(7) 0.6750(4) 0.0296(18) Uani 0.491(19) 1 d D U P E 2
C12C C 0.8439(13) -0.1031(9) 0.6502(10) 0.039(3) Uani 0.491(19) 1 d D U P E 2
H12C H 0.801102 -0.139016 0.662236 0.047 Uiso 0.491(19) 1 calc R U P E 2
C13C C 0.9273(10) -0.1186(8) 0.6086(8) 0.048(3) Uani 0.491(19) 1 d D U P E 2
H13C H 0.941519 -0.163996 0.591834 0.058 Uiso 0.491(19) 1 calc R U P E 2
C14C C 0.9887(8) -0.0670(5) 0.5923(6) 0.055(2) Uani 0.491(19) 1 d D U P E 2
H14C H 1.045801 -0.076315 0.563260 0.066 Uiso 0.491(19) 1 calc R U P E 2
C15C C 0.9688(8) -0.0021(5) 0.6172(6) 0.060(2) Uani 0.491(19) 1 d D U P E 2
H15C H 1.013360 0.032283 0.606363 0.072 Uiso 0.491(19) 1 calc R U P E 2
C16C C 0.8841(7) 0.0143(6) 0.6584(5) 0.041(2) Uani 0.491(19) 1 d D U P E 2
H16C H 0.870374 0.060069 0.674775 0.049 Uiso 0.491(19) 1 calc R U P E 2
C10 C 0.57486(13) 0.07445(11) 0.74765(10) 0.0258(4) Uani 1 1 d D U . . .
C12 C 0.54726(13) 0.07320(11) 0.81268(10) 0.0279(4) Uani 1 1 d D U . . .
C401 C 0.6154(5) 0.0450(5) 0.8622(4) 0.0307(16) Uani 0.63(4) 1 d D U P F 1
C402 C 0.5917(8) -0.0014(9) 0.9239(5) 0.0368(18) Uani 0.63(4) 1 d D U P F 1
H402 H 0.529624 -0.014650 0.934791 0.044 Uiso 0.63(4) 1 calc R U P F 1
C403 C 0.6568(10) -0.0286(8) 0.9697(6) 0.0441(19) Uani 0.63(4) 1 d D U P F 1
H403 H 0.639865 -0.061485 1.010894 0.053 Uiso 0.63(4) 1 calc R U P F 1
C404 C 0.7460(8) -0.0076(9) 0.9551(6) 0.050(2) Uani 0.63(4) 1 d D U P F 1
H404 H 0.790756 -0.025894 0.986180 0.060 Uiso 0.63(4) 1 calc R U P F 1
C405 C 0.7702(6) 0.0401(9) 0.8950(6) 0.044(2) Uani 0.63(4) 1 d D U P F 1
H405 H 0.831569 0.054781 0.885261 0.053 Uiso 0.63(4) 1 calc R U P F 1
C406 C 0.7058(6) 0.0668(8) 0.8489(6) 0.0320(17) Uani 0.63(4) 1 d D U P F 1
H406 H 0.722981 0.100126 0.808054 0.038 Uiso 0.63(4) 1 calc R U P F 1
C411 C 0.4451(4) 0.1048(5) 0.8326(4) 0.036(2) Uani 0.54(2) 1 d D U P F 1
C412 C 0.4237(7) 0.1578(6) 0.8732(6) 0.036(2) Uani 0.54(2) 1 d D U P F 1
H412 H 0.473975 0.170874 0.890048 0.043 Uiso 0.54(2) 1 calc R U P F 1
C413 C 0.3298(8) 0.1918(6) 0.8895(4) 0.043(2) Uani 0.54(2) 1 d D U P F 1
H413 H 0.316569 0.229715 0.915303 0.051 Uiso 0.54(2) 1 calc R U P F 1
C414 C 0.2560(7) 0.1703(6) 0.8680(5) 0.049(2) Uani 0.54(2) 1 d D U P F 1
H414 H 0.191625 0.191708 0.880597 0.059 Uiso 0.54(2) 1 calc R U P F 1
C415 C 0.2763(5) 0.1172(5) 0.8280(6) 0.0468(19) Uani 0.54(2) 1 d D U P F 1
H415 H 0.225308 0.102738 0.813010 0.056 Uiso 0.54(2) 1 calc R U P F 1
C416 C 0.3700(5) 0.0848(6) 0.8094(6) 0.0390(18) Uani 0.54(2) 1 d D U P F 1
H416 H 0.382982 0.049368 0.781216 0.047 Uiso 0.54(2) 1 calc R U P F 1
C01D C 0.6133(9) 0.0377(8) 0.8636(6) 0.031(3) Uani 0.37(4) 1 d D U P F 2
C02D C 0.5791(15) -0.0088(15) 0.9230(9) 0.039(3) Uani 0.37(4) 1 d D U P F 2
H02D H 0.515520 -0.018780 0.929766 0.047 Uiso 0.37(4) 1 calc R U P F 2
C03D C 0.6384(16) -0.0401(15) 0.9717(9) 0.050(4) Uani 0.37(4) 1 d D U P F 2
H03D H 0.614874 -0.071411 1.011936 0.060 Uiso 0.37(4) 1 calc R U P F 2
C04D C 0.7305(15) -0.0269(13) 0.9629(9) 0.049(3) Uani 0.37(4) 1 d D U P F 2
H04D H 0.770479 -0.049114 0.996766 0.059 Uiso 0.37(4) 1 calc R U P F 2
C05D C 0.7649(12) 0.0187(13) 0.9051(10) 0.045(3) Uani 0.37(4) 1 d D U P F 2
H05D H 0.828353 0.028803 0.899045 0.054 Uiso 0.37(4) 1 calc R U P F 2
C06D C 0.7063(11) 0.0501(14) 0.8552(9) 0.038(3) Uani 0.37(4) 1 d D U P F 2
H06D H 0.730848 0.080526 0.814789 0.046 Uiso 0.37(4) 1 calc R U P F 2
C11D C 0.4519(4) 0.1127(5) 0.8392(4) 0.0262(18) Uani 0.46(2) 1 d D U P F 2
C12D C 0.4447(7) 0.1710(7) 0.8729(7) 0.0274(19) Uani 0.46(2) 1 d D U P F 2
H12D H 0.501047 0.184513 0.881477 0.033 Uiso 0.46(2) 1 calc R U P F 2
C13D C 0.3558(8) 0.2095(6) 0.8940(5) 0.0333(18) Uani 0.46(2) 1 d D U P F 2
H13D H 0.351055 0.250747 0.915282 0.040 Uiso 0.46(2) 1 calc R U P F 2
C14D C 0.2747(8) 0.1876(6) 0.8838(5) 0.039(2) Uani 0.46(2) 1 d D U P F 2
H14D H 0.213862 0.215047 0.897009 0.046 Uiso 0.46(2) 1 calc R U P F 2
C15D C 0.2798(5) 0.1260(5) 0.8546(6) 0.0381(19) Uani 0.46(2) 1 d D U P F 2
H15D H 0.223243 0.109609 0.850033 0.046 Uiso 0.46(2) 1 calc R U P F 2
C16D C 0.3696(6) 0.0886(6) 0.8320(6) 0.0310(19) Uani 0.46(2) 1 d D U P F 2
H16D H 0.374246 0.046538 0.811764 0.037 Uiso 0.46(2) 1 calc R U P F 2
C13 C 0.05614(12) 0.57960(11) 0.56242(10) 0.0219(4) Uani 1 1 d . . . . .
C14 C 0.05337(13) 0.53055(11) 0.62308(10) 0.0218(4) Uani 1 1 d . . . . .
C15 C -0.04691(13) 0.56510(11) 0.64417(9) 0.0219(4) Uani 1 1 d D . . . .
C17 C -0.10849(13) 0.54713(11) 0.69956(9) 0.0229(4) Uani 1 1 d D . . . .
C501 C -0.08457(13) 0.47426(11) 0.74927(9) 0.0231(4) Uani 1 1 d D . . . .
C502 C -0.09588(14) 0.47455(12) 0.81680(10) 0.0289(4) Uani 1 1 d D . . . .
H502 H -0.122196 0.520822 0.831147 0.035 Uiso 1 1 calc R U . . .
C503 C -0.06911(16) 0.40810(13) 0.86283(11) 0.0352(5) Uani 1 1 d D . . . .
H503 H -0.075535 0.409463 0.908302 0.042 Uiso 1 1 calc R U . . .
C504 C -0.03295(16) 0.33954(13) 0.84292(12) 0.0362(5) Uani 1 1 d D . . . .
H504 H -0.013158 0.294296 0.874425 0.043 Uiso 1 1 calc R U . . .
C505 C -0.02594(15) 0.33763(12) 0.77669(11) 0.0322(5) Uani 1 1 d D . . . .
H505 H -0.003521 0.290516 0.762971 0.039 Uiso 1 1 calc R U . . .
C506 C -0.05151(13) 0.40415(11) 0.73051(10) 0.0259(4) Uani 1 1 d D . . . .
H506 H -0.046497 0.402111 0.685275 0.031 Uiso 1 1 calc R U . . .
C511 C -0.20035(14) 0.59612(12) 0.71743(9) 0.0257(4) Uani 1 1 d D . . . .
C512 C -0.28014(14) 0.56249(13) 0.74690(10) 0.0311(5) Uani 1 1 d D . . . .
H512 H -0.275616 0.508495 0.753968 0.037 Uiso 1 1 calc R U . . .
C513 C -0.36609(16) 0.60655(15) 0.76609(11) 0.0428(6) Uani 1 1 d D . . . .
H513 H -0.420489 0.583083 0.784768 0.051 Uiso 1 1 calc R U . . .
C514 C -0.3720(2) 0.68484(16) 0.75784(13) 0.0552(8) Uani 1 1 d D . . . .
H514 H -0.430222 0.715205 0.771710 0.066 Uiso 1 1 calc R U . . .
C515 C -0.2935(2) 0.71873(15) 0.72952(13) 0.0508(7) Uani 1 1 d D . . . .
H515 H -0.298095 0.772549 0.724007 0.061 Uiso 1 1 calc R U . . .
C516 C -0.20760(17) 0.67547(13) 0.70888(10) 0.0360(5) Uani 1 1 d D . . . .
H516 H -0.154094 0.699636 0.689064 0.043 Uiso 1 1 calc R U . . .
C16 C -0.04235(13) 0.62124(11) 0.57678(9) 0.0221(4) Uani 1 1 d D . . . .
C18 C -0.09640(13) 0.68055(11) 0.53960(9) 0.0232(4) Uani 1 1 d D . . . .
C601 C -0.04948(13) 0.72563(11) 0.47774(10) 0.0248(4) Uani 1 1 d D . . . .
C602 C 0.03898(15) 0.74671(12) 0.47592(11) 0.0321(5) Uani 1 1 d D . . . .
H602 H 0.067626 0.735505 0.515529 0.039 Uiso 1 1 calc R U . . .
C603 C 0.08589(18) 0.78361(14) 0.41755(13) 0.0442(6) Uani 1 1 d D . . . .
H603 H 0.146293 0.797136 0.417305 0.053 Uiso 1 1 calc R U . . .
C604 C 0.04446(19) 0.80082(15) 0.35940(13) 0.0468(6) Uani 1 1 d D . . . .
H604 H 0.077381 0.824314 0.318902 0.056 Uiso 1 1 calc R U . . .
C605 C -0.04502(18) 0.78348(13) 0.36095(11) 0.0395(5) Uani 1 1 d D . . . .
H605 H -0.074553 0.796839 0.321566 0.047 Uiso 1 1 calc R U . . .
C606 C -0.09219(15) 0.74676(12) 0.41943(10) 0.0282(4) Uani 1 1 d D . . . .
H606 H -0.154090 0.735865 0.419853 0.034 Uiso 1 1 calc R U . . .
C611 C -0.20165(13) 0.70197(12) 0.55388(9) 0.0272(4) Uani 1 1 d D . . . .
C612 C -0.24509(16) 0.77936(14) 0.54422(11) 0.0351(5) Uani 1 1 d D . . . .
H612 H -0.206970 0.818507 0.529189 0.042 Uiso 1 1 calc R U . . .
C613 C -0.34458(18) 0.79890(17) 0.55671(13) 0.0490(7) Uani 1 1 d D . . . .
H613 H -0.373571 0.851340 0.550911 0.059 Uiso 1 1 calc R U . . .
C614 C -0.40071(17) 0.74273(18) 0.57733(13) 0.0507(7) Uani 1 1 d D . . . .
H614 H -0.468146 0.756451 0.585864 0.061 Uiso 1 1 calc R U . . .
C615 C -0.35899(16) 0.66649(17) 0.58560(12) 0.0443(6) Uani 1 1 d D . . . .
H615 H -0.397819 0.627749 0.599207 0.053 Uiso 1 1 calc R U . . .
C616 C -0.25994(14) 0.64621(14) 0.57403(10) 0.0318(5) Uani 1 1 d D . . . .
H616 H -0.231816 0.593566 0.579983 0.038 Uiso 1 1 calc R U . . .


_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
S1 C24 1.728(2) . ?
S1 C21 1.7408(19) . ?
C21 C22 1.373(3) . ?
C21 C1 1.447(3) . ?
C22 C23 1.406(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(3) . ?
C23 H23 0.9500 . ?
C24 C25A 1.455(5) . ?
C24 C25 1.462(5) . ?
C25 C26 1.373(8) . ?
C25 S2 1.743(9) . ?
C26 C27 1.403(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C28 C8 1.450(5) . ?
C28 S2 1.746(9) . ?
C25A C26A 1.381(8) . ?
C25A S2A 1.698(9) . ?
C26A C27A 1.415(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.383(8) . ?
C27A H27A 0.9500 . ?
C28A C8 1.452(5) . ?
C28A S2A 1.741(9) . ?
S3 C34 1.7172(19) . ?
S3 C31 1.726(2) . ?
C31 C32 1.375(3) . ?
C31 C7 1.451(3) . ?
C32 C33 1.405(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.443(3) . ?
C35 C36 1.376(3) . ?
C35 S4 1.7227(19) . ?
C36 C37 1.408(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(3) . ?
C37 H37 0.9500 . ?
C38 C14 1.454(3) . ?
C38 S4 1.7314(19) . ?
S5 C44 1.723(2) . ?
S5 C41 1.7347(18) . ?
C41 C42 1.363(3) . ?
C41 C13 1.453(3) . ?
C42 C43 1.411(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.453(4) . ?
C44 C45A 1.460(5) . ?
C45 C46 1.386(7) . ?
C45 S6 1.726(6) . ?
C46 C47 1.418(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.358(8) . ?
C47 H47 0.9500 . ?
C48 C2 1.451(4) . ?
C48 S6 1.731(7) . ?
C45A C46A 1.347(10) . ?
C45A S6A 1.756(9) . ?
C46A C47A 1.418(10) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.376(11) . ?
C47A H47A 0.9500 . ?
C48A C2 1.454(5) . ?
C48A S6A 1.740(10) . ?
C1 C2 1.382(3) . ?
C1 C4 1.493(3) . ?
C2 C3 1.498(3) . ?
C3 C5 1.348(3) . ?
C3 C4 1.505(3) . ?
C5 C01A 1.470(5) . ?
C5 C111 1.472(5) . ?
C5 C101 1.513(5) . ?
C5 C11A 1.514(5) . ?
C101 C102 1.404(8) . ?
C101 C106 1.439(7) . ?
C102 C103 1.405(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.396(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.367(8) . ?
C111 C116 1.378(8) . ?
C112 C113 1.386(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.368(7) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C01A C02A 1.369(10) . ?
C01A C06A 1.376(9) . ?
C02A C03A 1.387(10) . ?
C02A H02A 0.9500 . ?
C03A C04A 1.376(9) . ?
C03A H03A 0.9500 . ?
C04A C05A 1.361(9) . ?
C04A H04A 0.9500 . ?
C05A C06A 1.392(7) . ?
C05A H05A 0.9500 . ?
C06A H06A 0.9500 . ?
C11A C12A 1.416(9) . ?
C11A C16A 1.438(9) . ?
C12A C13A 1.404(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.392(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.401(8) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C4 C6 1.353(3) . ?
C6 C201 1.487(5) . ?
C6 C211 1.488(4) . ?
C6 C11B 1.490(5) . ?
C6 C01B 1.493(5) . ?
C201 C206 1.385(8) . ?
C201 C202 1.396(8) . ?
C202 C203 1.390(8) . ?
C202 H202 0.9500 . ?
C203 C204 1.383(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.385(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.382(8) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C216 1.393(8) . ?
C211 C212 1.402(8) . ?
C212 C213 1.393(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.372(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.380(7) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(7) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C01B C02B 1.396(9) . ?
C01B C06B 1.399(9) . ?
C02B C03B 1.407(9) . ?
C02B H02B 0.9500 . ?
C03B C04B 1.369(8) . ?
C03B H03B 0.9500 . ?
C04B C05B 1.385(8) . ?
C04B H04B 0.9500 . ?
C05B C06B 1.388(9) . ?
C05B H05B 0.9500 . ?
C06B H06B 0.9500 . ?
C11B C16B 1.385(10) . ?
C11B C12B 1.401(11) . ?
C12B C13B 1.388(11) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.375(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C7 C8 1.377(3) . ?
C7 C10 1.489(3) . ?
C8 C9 1.494(3) . ?
C9 C11 1.351(3) . ?
C9 C10 1.503(3) . ?
C11 C301 1.486(4) . ?
C11 C311 1.493(5) . ?
C11 C01C 1.494(6) . ?
C11 C11C 1.495(5) . ?
C301 C306 1.392(7) . ?
C301 C302 1.392(7) . ?
C302 C303 1.385(7) . ?
C302 H302 0.9500 . ?
C303 C304 1.379(6) . ?
C303 H303 0.9500 . ?
C304 C305 1.375(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.390(7) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C311 C312 1.390(9) . ?
C311 C316 1.397(9) . ?
C312 C313 1.385(10) . ?
C312 H312 0.9500 . ?
C313 C314 1.384(9) . ?
C313 H313 0.9500 . ?
C314 C315 1.384(8) . ?
C314 H314 0.9500 . ?
C315 C316 1.383(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C01C C02C 1.384(12) . ?
C01C C06C 1.401(12) . ?
C02C C03C 1.396(12) . ?
C02C H02C 0.9500 . ?
C03C C04C 1.385(11) . ?
C03C H03C 0.9500 . ?
C04C C05C 1.375(11) . ?
C04C H04C 0.9500 . ?
C05C C06C 1.381(12) . ?
C05C H05C 0.9500 . ?
C06C H06C 0.9500 . ?
C11C C16C 1.378(10) . ?
C11C C12C 1.393(10) . ?
C12C C13C 1.385(10) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.364(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.368(9) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.397(8) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C10 C12 1.353(3) . ?
C12 C401 1.478(4) . ?
C12 C01D 1.491(6) . ?
C12 C411 1.496(5) . ?
C12 C11D 1.501(5) . ?
C401 C402 1.395(7) . ?
C401 C406 1.402(7) . ?
C402 C403 1.391(8) . ?
C402 H402 0.9500 . ?
C403 C404 1.379(8) . ?
C403 H403 0.9500 . ?
C404 C405 1.383(7) . ?
C404 H404 0.9500 . ?
C405 C406 1.388(7) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
C411 C412 1.396(9) . ?
C411 C416 1.403(9) . ?
C412 C413 1.391(8) . ?
C412 H412 0.9500 . ?
C413 C414 1.379(8) . ?
C413 H413 0.9500 . ?
C414 C415 1.391(8) . ?
C414 H414 0.9500 . ?
C415 C416 1.390(8) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C01D C06D 1.378(11) . ?
C01D C02D 1.404(11) . ?
C02D C03D 1.382(12) . ?
C02D H02D 0.9500 . ?
C03D C04D 1.371(11) . ?
C03D H03D 0.9500 . ?
C04D C05D 1.374(10) . ?
C04D H04D 0.9500 . ?
C05D C06D 1.396(11) . ?
C05D H05D 0.9500 . ?
C06D H06D 0.9500 . ?
C11D C16D 1.387(9) . ?
C11D C12D 1.393(9) . ?
C12D C13D 1.388(9) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.373(8) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.389(8) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.398(9) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C13 C14 1.367(3) . ?
C13 C16 1.486(2) . ?
C14 C15 1.493(2) . ?
C15 C17 1.355(3) . ?
C15 C16 1.533(3) . ?
C17 C511 1.485(2) . ?
C17 C501 1.495(3) . ?
C501 C506 1.397(3) . ?
C501 C502 1.402(3) . ?
C502 C503 1.385(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.388(3) . ?
C503 H503 0.9500 . ?
C504 C505 1.386(3) . ?
C504 H504 0.9500 . ?
C505 C506 1.384(3) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C511 C512 1.394(3) . ?
C511 C516 1.399(3) . ?
C512 C513 1.388(3) . ?
C512 H512 0.9500 . ?
C513 C514 1.383(4) . ?
C513 H513 0.9500 . ?
C514 C515 1.376(4) . ?
C514 H514 0.9500 . ?
C515 C516 1.389(3) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C16 C18 1.355(3) . ?
C18 C611 1.484(3) . ?
C18 C601 1.495(3) . ?
C601 C602 1.396(3) . ?
C601 C606 1.398(3) . ?
C602 C603 1.385(3) . ?
C602 H602 0.9500 . ?
C603 C604 1.389(4) . ?
C603 H603 0.9500 . ?
C604 C605 1.381(4) . ?
C604 H604 0.9500 . ?
C605 C606 1.387(3) . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
C611 C616 1.392(3) . ?
C611 C612 1.404(3) . ?
C612 C613 1.400(3) . ?
C612 H612 0.9500 . ?
C613 C614 1.376(4) . ?
C613 H613 0.9500 . ?
C614 C615 1.380(4) . ?
C614 H614 0.9500 . ?
C615 C616 1.394(3) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?

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
C24 S1 C21 92.16(9) . . ?
C22 C21 C1 129.22(18) . . ?
C22 C21 S1 110.11(15) . . ?
C1 C21 S1 120.33(14) . . ?
C21 C22 C23 113.60(18) . . ?
C21 C22 H22 123.2 . . ?
C23 C22 H22 123.2 . . ?
C24 C23 C22 113.35(18) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
C23 C24 C25A 125.7(3) . . ?
C23 C24 C25 127.2(3) . . ?
C23 C24 S1 110.76(15) . . ?
C25A C24 S1 123.3(3) . . ?
C25 C24 S1 121.9(2) . . ?
C26 C25 C24 131.9(7) . . ?
C26 C25 S2 109.3(5) . . ?
C24 C25 S2 118.8(6) . . ?
C25 C26 C27 115.3(6) . . ?
C25 C26 H26 122.4 . . ?
C27 C26 H26 122.4 . . ?
C28 C27 C26 112.4(6) . . ?
C28 C27 H27 123.8 . . ?
C26 C27 H27 123.8 . . ?
C27 C28 C8 130.3(7) . . ?
C27 C28 S2 110.8(5) . . ?
C8 C28 S2 118.9(7) . . ?
C25 S2 C28 92.2(4) . . ?
C26A C25A C24 122.8(7) . . ?
C26A C25A S2A 113.1(5) . . ?
C24 C25A S2A 124.1(6) . . ?
C25A C26A C27A 110.9(5) . . ?
C25A C26A H26A 124.6 . . ?
C27A C26A H26A 124.6 . . ?
C28A C27A C26A 114.2(6) . . ?
C28A C27A H27A 122.9 . . ?
C26A C27A H27A 122.9 . . ?
C27A C28A C8 130.6(8) . . ?
C27A C28A S2A 109.7(5) . . ?
C8 C28A S2A 119.7(7) . . ?
C25A S2A C28A 92.1(4) . . ?
C34 S3 C31 92.65(9) . . ?
C32 C31 C7 126.93(18) . . ?
C32 C31 S3 110.28(14) . . ?
C7 C31 S3 122.63(15) . . ?
C31 C32 C33 113.67(18) . . ?
C31 C32 H32 123.2 . . ?
C33 C32 H32 123.2 . . ?
C34 C33 C32 112.68(18) . . ?
C34 C33 H33 123.7 . . ?
C32 C33 H33 123.7 . . ?
C33 C34 C35 129.31(17) . . ?
C33 C34 S3 110.71(14) . . ?
C35 C34 S3 119.98(15) . . ?
C36 C35 C34 128.54(18) . . ?
C36 C35 S4 110.64(14) . . ?
C34 C35 S4 120.78(15) . . ?
C35 C36 C37 113.35(17) . . ?
C35 C36 H36 123.3 . . ?
C37 C36 H36 123.3 . . ?
C38 C37 C36 112.99(17) . . ?
C38 C37 H37 123.5 . . ?
C36 C37 H37 123.5 . . ?
C37 C38 C14 130.91(18) . . ?
C37 C38 S4 110.79(14) . . ?
C14 C38 S4 118.30(14) . . ?
C35 S4 C38 92.21(9) . . ?
C44 S5 C41 92.30(9) . . ?
C42 C41 C13 128.09(17) . . ?
C42 C41 S5 110.55(14) . . ?
C13 C41 S5 121.17(14) . . ?
C41 C42 C43 113.40(18) . . ?
C41 C42 H42 123.3 . . ?
C43 C42 H42 123.3 . . ?
C44 C43 C42 113.20(19) . . ?
C44 C43 H43 123.4 . . ?
C42 C43 H43 123.4 . . ?
C43 C44 C45 126.3(3) . . ?
C43 C44 C45A 130.1(4) . . ?
C43 C44 S5 110.54(15) . . ?
C45 C44 S5 122.6(3) . . ?
C45A C44 S5 119.1(4) . . ?
C46 C45 C44 127.6(6) . . ?
C46 C45 S6 110.3(4) . . ?
C44 C45 S6 121.9(5) . . ?
C45 C46 C47 112.9(6) . . ?
C45 C46 H46 123.5 . . ?
C47 C46 H46 123.5 . . ?
C48 C47 C46 113.0(6) . . ?
C48 C47 H47 123.5 . . ?
C46 C47 H47 123.5 . . ?
C47 C48 C2 128.8(7) . . ?
C47 C48 S6 111.4(4) . . ?
C2 C48 S6 119.8(5) . . ?
C45 S6 C48 92.0(3) . . ?
C46A C45A C44 134.0(8) . . ?
C46A C45A S6A 111.5(6) . . ?
C44 C45A S6A 114.4(6) . . ?
C45A C46A C47A 112.8(9) . . ?
C45A C46A H46A 123.6 . . ?
C47A C46A H46A 123.6 . . ?
C48A C47A C46A 114.0(9) . . ?
C48A C47A H47A 123.0 . . ?
C46A C47A H47A 123.0 . . ?
C47A C48A C2 126.2(10) . . ?
C47A C48A S6A 110.0(6) . . ?
C2 C48A S6A 123.7(8) . . ?
C48A S6A C45A 91.3(4) . . ?
C2 C1 C21 133.43(17) . . ?
C2 C1 C4 92.46(15) . . ?
C21 C1 C4 134.06(17) . . ?
C1 C2 C48 131.5(4) . . ?
C1 C2 C48A 131.4(5) . . ?
C1 C2 C3 91.98(15) . . ?
C48 C2 C3 136.5(4) . . ?
C48A C2 C3 136.5(5) . . ?
C5 C3 C2 134.95(19) . . ?
C5 C3 C4 135.34(18) . . ?
C2 C3 C4 87.58(14) . . ?
C3 C5 C01A 128.4(4) . . ?
C3 C5 C111 126.1(3) . . ?
C3 C5 C101 116.7(3) . . ?
C111 C5 C101 117.1(4) . . ?
C3 C5 C11A 113.7(3) . . ?
C01A C5 C11A 117.5(5) . . ?
C102 C101 C106 113.5(5) . . ?
C102 C101 C5 121.1(6) . . ?
C106 C101 C5 125.4(5) . . ?
C101 C102 C103 123.4(7) . . ?
C101 C102 H102 118.3 . . ?
C103 C102 H102 118.3 . . ?
C104 C103 C102 120.2(6) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C105 C104 C103 119.0(5) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C104 C105 C106 120.0(4) . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 123.9(4) . . ?
C105 C106 H106 118.1 . . ?
C101 C106 H106 118.1 . . ?
C112 C111 C116 124.1(5) . . ?
C112 C111 C5 117.9(6) . . ?
C116 C111 C5 118.0(5) . . ?
C111 C112 C113 117.1(5) . . ?
C111 C112 H112 121.4 . . ?
C113 C112 H112 121.4 . . ?
C114 C113 C112 120.2(5) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C115 C114 C113 120.2(4) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C116 C115 C114 121.2(4) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C115 C116 C111 116.8(5) . . ?
C115 C116 H116 121.6 . . ?
C111 C116 H116 121.6 . . ?
C02A C01A C06A 125.1(6) . . ?
C02A C01A C5 118.6(8) . . ?
C06A C01A C5 116.3(6) . . ?
C01A C02A C03A 116.6(9) . . ?
C01A C02A H02A 121.7 . . ?
C03A C02A H02A 121.7 . . ?
C04A C03A C02A 120.0(8) . . ?
C04A C03A H03A 120.0 . . ?
C02A C03A H03A 120.0 . . ?
C05A C04A C03A 121.3(6) . . ?
C05A C04A H04A 119.3 . . ?
C03A C04A H04A 119.3 . . ?
C04A C05A C06A 120.6(5) . . ?
C04A C05A H05A 119.7 . . ?
C06A C05A H05A 119.7 . . ?
C01A C06A C05A 116.0(5) . . ?
C01A C06A H06A 122.0 . . ?
C05A C06A H06A 122.0 . . ?
C12A C11A C16A 111.6(5) . . ?
C12A C11A C5 123.9(7) . . ?
C16A C11A C5 124.5(7) . . ?
C13A C12A C11A 125.2(7) . . ?
C13A C12A H12A 117.4 . . ?
C11A C12A H12A 117.4 . . ?
C14A C13A C12A 119.3(6) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C15A C14A C13A 119.5(5) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C14A C15A C16A 119.9(5) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A C11A 124.5(6) . . ?
C15A C16A H16A 117.7 . . ?
C11A C16A H16A 117.7 . . ?
C6 C4 C1 135.31(17) . . ?
C6 C4 C3 136.75(17) . . ?
C1 C4 C3 87.47(14) . . ?
C4 C6 C201 117.8(3) . . ?
C4 C6 C211 123.9(4) . . ?
C201 C6 C211 118.3(4) . . ?
C4 C6 C11B 122.4(5) . . ?
C4 C6 C01B 121.2(4) . . ?
C11B C6 C01B 116.2(5) . . ?
C206 C201 C202 119.2(5) . . ?
C206 C201 C6 121.0(7) . . ?
C202 C201 C6 119.7(7) . . ?
C203 C202 C201 119.5(6) . . ?
C203 C202 H202 120.3 . . ?
C201 C202 H202 120.3 . . ?
C204 C203 C202 120.4(6) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C203 C204 C205 120.3(6) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C206 C205 C204 119.2(6) . . ?
C206 C205 H205 120.4 . . ?
C204 C205 H205 120.4 . . ?
C205 C206 C201 121.3(6) . . ?
C205 C206 H206 119.3 . . ?
C201 C206 H206 119.3 . . ?
C216 C211 C212 116.9(6) . . ?
C216 C211 C6 121.0(6) . . ?
C212 C211 C6 122.0(7) . . ?
C213 C212 C211 121.0(9) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C214 C213 C212 120.8(9) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C214 C215 119.2(6) . . ?
C213 C214 H214 120.4 . . ?
C215 C214 H214 120.4 . . ?
C214 C215 C216 120.3(5) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 121.8(5) . . ?
C215 C216 H216 119.1 . . ?
C211 C216 H216 119.1 . . ?
C02B C01B C06B 118.3(6) . . ?
C02B C01B C6 119.2(8) . . ?
C06B C01B C6 122.5(8) . . ?
C01B C02B C03B 120.6(7) . . ?
C01B C02B H02B 119.7 . . ?
C03B C02B H02B 119.7 . . ?
C04B C03B C02B 119.7(7) . . ?
C04B C03B H03B 120.2 . . ?
C02B C03B H03B 120.2 . . ?
C03B C04B C05B 120.5(7) . . ?
C03B C04B H04B 119.8 . . ?
C05B C04B H04B 119.8 . . ?
C04B C05B C06B 120.2(7) . . ?
C04B C05B H05B 119.9 . . ?
C06B C05B H05B 119.9 . . ?
C05B C06B C01B 120.5(7) . . ?
C05B C06B H06B 119.7 . . ?
C01B C06B H06B 119.7 . . ?
C16B C11B C12B 120.5(8) . . ?
C16B C11B C6 120.6(9) . . ?
C12B C11B C6 118.8(10) . . ?
C13B C12B C11B 118.7(12) . . ?
C13B C12B H12B 120.6 . . ?
C11B C12B H12B 120.6 . . ?
C14B C13B C12B 120.8(12) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C13B C14B C15B 120.1(9) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B C16B 120.4(7) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B H15B 119.8 . . ?
C11B C16B C15B 119.4(7) . . ?
C11B C16B H16B 120.3 . . ?
C15B C16B H16B 120.3 . . ?
C8 C7 C31 130.92(19) . . ?
C8 C7 C10 92.17(16) . . ?
C31 C7 C10 136.84(18) . . ?
C7 C8 C28 130.8(4) . . ?
C7 C8 C28A 133.5(4) . . ?
C7 C8 C9 92.34(16) . . ?
C28 C8 C9 136.8(4) . . ?
C28A C8 C9 133.3(4) . . ?
C11 C9 C8 137.11(19) . . ?
C11 C9 C10 134.63(18) . . ?
C8 C9 C10 87.13(15) . . ?
C9 C11 C301 122.0(3) . . ?
C9 C11 C311 120.0(4) . . ?
C301 C11 C311 117.5(4) . . ?
C9 C11 C01C 122.2(6) . . ?
C9 C11 C11C 123.2(4) . . ?
C01C C11 C11C 114.4(6) . . ?
C306 C301 C302 117.9(6) . . ?
C306 C301 C11 122.0(7) . . ?
C302 C301 C11 120.0(6) . . ?
C303 C302 C301 120.7(6) . . ?
C303 C302 H302 119.6 . . ?
C301 C302 H302 119.6 . . ?
C304 C303 C302 120.5(6) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C305 C304 C303 119.8(6) . . ?
C305 C304 H304 120.1 . . ?
C303 C304 H304 120.1 . . ?
C304 C305 C306 119.8(7) . . ?
C304 C305 H305 120.1 . . ?
C306 C305 H305 120.1 . . ?
C305 C306 C301 121.2(7) . . ?
C305 C306 H306 119.4 . . ?
C301 C306 H306 119.4 . . ?
C312 C311 C316 117.6(7) . . ?
C312 C311 C11 123.4(8) . . ?
C316 C311 C11 119.0(7) . . ?
C313 C312 C311 120.5(11) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C314 C313 C312 120.7(10) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C315 C314 C313 120.0(7) . . ?
C315 C314 H314 120.0 . . ?
C313 C314 H314 120.0 . . ?
C316 C315 C314 118.8(7) . . ?
C316 C315 H315 120.6 . . ?
C314 C315 H315 120.6 . . ?
C315 C316 C311 122.4(7) . . ?
C315 C316 H316 118.8 . . ?
C311 C316 H316 118.8 . . ?
C02C C01C C06C 119.6(11) . . ?
C02C C01C C11 123.6(12) . . ?
C06C C01C C11 116.8(12) . . ?
C01C C02C C03C 119.8(13) . . ?
C01C C02C H02C 120.1 . . ?
C03C C02C H02C 120.1 . . ?
C04C C03C C02C 119.6(13) . . ?
C04C C03C H03C 120.2 . . ?
C02C C03C H03C 120.2 . . ?
C05C C04C C03C 120.5(13) . . ?
C05C C04C H04C 119.7 . . ?
C03C C04C H04C 119.7 . . ?
C04C C05C C06C 120.1(14) . . ?
C04C C05C H05C 119.9 . . ?
C06C C05C H05C 119.9 . . ?
C05C C06C C01C 120.0(14) . . ?
C05C C06C H06C 120.0 . . ?
C01C C06C H06C 120.0 . . ?
C16C C11C C12C 118.6(7) . . ?
C16C C11C C11 122.1(8) . . ?
C12C C11C C11 119.3(9) . . ?
C13C C12C C11C 122.0(11) . . ?
C13C C12C H12C 119.0 . . ?
C11C C12C H12C 119.0 . . ?
C14C C13C C12C 118.5(10) . . ?
C14C C13C H13C 120.7 . . ?
C12C C13C H13C 120.7 . . ?
C13C C14C C15C 120.7(7) . . ?
C13C C14C H14C 119.6 . . ?
C15C C14C H14C 119.6 . . ?
C14C C15C C16C 121.1(8) . . ?
C14C C15C H15C 119.5 . . ?
C16C C15C H15C 119.5 . . ?
C11C C16C C15C 119.2(8) . . ?
C11C C16C H16C 120.4 . . ?
C15C C16C H16C 120.4 . . ?
C12 C10 C7 135.73(18) . . ?
C12 C10 C9 134.94(18) . . ?
C7 C10 C9 87.67(15) . . ?
C10 C12 C401 121.9(4) . . ?
C10 C12 C01D 122.1(5) . . ?
C10 C12 C411 117.3(4) . . ?
C401 C12 C411 120.7(5) . . ?
C10 C12 C11D 123.6(4) . . ?
C01D C12 C11D 114.2(5) . . ?
C402 C401 C406 117.8(6) . . ?
C402 C401 C12 122.0(7) . . ?
C406 C401 C12 120.1(7) . . ?
C403 C402 C401 121.6(7) . . ?
C403 C402 H402 119.2 . . ?
C401 C402 H402 119.2 . . ?
C404 C403 C402 119.5(7) . . ?
C404 C403 H403 120.2 . . ?
C402 C403 H403 120.2 . . ?
C403 C404 C405 120.0(7) . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C404 C405 C406 120.6(7) . . ?
C404 C405 H405 119.7 . . ?
C406 C405 H405 119.7 . . ?
C405 C406 C401 120.4(7) . . ?
C405 C406 H406 119.8 . . ?
C401 C406 H406 119.8 . . ?
C412 C411 C416 118.9(5) . . ?
C412 C411 C12 119.5(7) . . ?
C416 C411 C12 121.5(7) . . ?
C413 C412 C411 121.0(7) . . ?
C413 C412 H412 119.5 . . ?
C411 C412 H412 119.5 . . ?
C414 C413 C412 119.8(7) . . ?
C414 C413 H413 120.1 . . ?
C412 C413 H413 120.1 . . ?
C413 C414 C415 119.7(6) . . ?
C413 C414 H414 120.2 . . ?
C415 C414 H414 120.2 . . ?
C416 C415 C414 121.0(7) . . ?
C416 C415 H415 119.5 . . ?
C414 C415 H415 119.5 . . ?
C415 C416 C411 119.5(6) . . ?
C415 C416 H416 120.3 . . ?
C411 C416 H416 120.3 . . ?
C06D C01D C02D 118.6(10) . . ?
C06D C01D C12 122.5(11) . . ?
C02D C01D C12 118.9(11) . . ?
C03D C02D C01D 119.6(12) . . ?
C03D C02D H02D 120.2 . . ?
C01D C02D H02D 120.2 . . ?
C04D C03D C02D 121.2(13) . . ?
C04D C03D H03D 119.4 . . ?
C02D C03D H03D 119.4 . . ?
C03D C04D C05D 119.8(12) . . ?
C03D C04D H04D 120.1 . . ?
C05D C04D H04D 120.1 . . ?
C04D C05D C06D 119.8(12) . . ?
C04D C05D H05D 120.1 . . ?
C06D C05D H05D 120.1 . . ?
C01D C06D C05D 121.0(11) . . ?
C01D C06D H06D 119.5 . . ?
C05D C06D H06D 119.5 . . ?
C16D C11D C12D 119.5(6) . . ?
C16D C11D C12 119.1(7) . . ?
C12D C11D C12 121.3(7) . . ?
C13D C12D C11D 120.4(7) . . ?
C13D C12D H12D 119.8 . . ?
C11D C12D H12D 119.8 . . ?
C14D C13D C12D 119.5(7) . . ?
C14D C13D H13D 120.3 . . ?
C12D C13D H13D 120.3 . . ?
C13D C14D C15D 121.3(7) . . ?
C13D C14D H14D 119.4 . . ?
C15D C14D H14D 119.4 . . ?
C14D C15D C16D 119.0(7) . . ?
C14D C15D H15D 120.5 . . ?
C16D C15D H15D 120.5 . . ?
C11D C16D C15D 120.1(7) . . ?
C11D C16D H16D 119.9 . . ?
C15D C16D H16D 119.9 . . ?
C14 C13 C41 131.14(17) . . ?
C14 C13 C16 93.45(15) . . ?
C41 C13 C16 134.93(17) . . ?
C13 C14 C38 130.48(17) . . ?
C13 C14 C15 92.89(15) . . ?
C38 C14 C15 136.57(18) . . ?
C17 C15 C14 132.53(17) . . ?
C17 C15 C16 140.62(17) . . ?
C14 C15 C16 86.81(14) . . ?
C15 C17 C511 124.96(17) . . ?
C15 C17 C501 120.07(17) . . ?
C511 C17 C501 114.94(16) . . ?
C506 C501 C502 117.95(18) . . ?
C506 C501 C17 121.70(17) . . ?
C502 C501 C17 120.35(18) . . ?
C503 C502 C501 120.7(2) . . ?
C503 C502 H502 119.6 . . ?
C501 C502 H502 119.6 . . ?
C502 C503 C504 120.4(2) . . ?
C502 C503 H503 119.8 . . ?
C504 C503 H503 119.8 . . ?
C505 C504 C503 119.5(2) . . ?
C505 C504 H504 120.3 . . ?
C503 C504 H504 120.3 . . ?
C506 C505 C504 120.2(2) . . ?
C506 C505 H505 119.9 . . ?
C504 C505 H505 119.9 . . ?
C505 C506 C501 121.12(19) . . ?
C505 C506 H506 119.4 . . ?
C501 C506 H506 119.4 . . ?
C512 C511 C516 118.68(19) . . ?
C512 C511 C17 119.81(18) . . ?
C516 C511 C17 121.40(19) . . ?
C513 C512 C511 121.1(2) . . ?
C513 C512 H512 119.4 . . ?
C511 C512 H512 119.4 . . ?
C514 C513 C512 119.6(2) . . ?
C514 C513 H513 120.2 . . ?
C512 C513 H513 120.2 . . ?
C515 C514 C513 120.0(2) . . ?
C515 C514 H514 120.0 . . ?
C513 C514 H514 120.0 . . ?
C514 C515 C516 121.0(2) . . ?
C514 C515 H515 119.5 . . ?
C516 C515 H515 119.5 . . ?
C515 C516 C511 119.6(2) . . ?
C515 C516 H516 120.2 . . ?
C511 C516 H516 120.2 . . ?
C18 C16 C13 131.68(18) . . ?
C18 C16 C15 141.45(17) . . ?
C13 C16 C15 86.82(14) . . ?
C16 C18 C611 124.41(18) . . ?
C16 C18 C601 118.95(17) . . ?
C611 C18 C601 116.54(16) . . ?
C602 C601 C606 117.89(19) . . ?
C602 C601 C18 121.22(18) . . ?
C606 C601 C18 120.88(18) . . ?
C603 C602 C601 121.4(2) . . ?
C603 C602 H602 119.3 . . ?
C601 C602 H602 119.3 . . ?
C602 C603 C604 119.9(2) . . ?
C602 C603 H603 120.1 . . ?
C604 C603 H603 120.1 . . ?
C605 C604 C603 119.5(2) . . ?
C605 C604 H604 120.3 . . ?
C603 C604 H604 120.3 . . ?
C604 C605 C606 120.7(2) . . ?
C604 C605 H605 119.7 . . ?
C606 C605 H605 119.7 . . ?
C605 C606 C601 120.6(2) . . ?
C605 C606 H606 119.7 . . ?
C601 C606 H606 119.7 . . ?
C616 C611 C612 118.39(19) . . ?
C616 C611 C18 121.01(18) . . ?
C612 C611 C18 120.5(2) . . ?
C613 C612 C611 120.0(2) . . ?
C613 C612 H612 120.0 . . ?
C611 C612 H612 120.0 . . ?
C614 C613 C612 120.5(2) . . ?
C614 C613 H613 119.7 . . ?
C612 C613 H613 119.7 . . ?
C613 C614 C615 120.0(2) . . ?
C613 C614 H614 120.0 . . ?
C615 C614 H614 120.0 . . ?
C614 C615 C616 120.1(3) . . ?
C614 C615 H615 120.0 . . ?
C616 C615 H615 120.0 . . ?
C611 C616 C615 121.0(2) . . ?
C611 C616 H616 119.5 . . ?
C615 C616 H616 119.5 . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.057




