# Electronic Supplementary Material (ESI) for Organic 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_raj22n5
_database_code_depnum_ccdc_archive 'CCDC 1998629'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2012-06-06
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H62'
_chemical_formula_sum            'C44 H62'
_chemical_formula_weight         590.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c44 h62'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.2045(6)
_cell_length_b                   11.7812(7)
_cell_length_c                   16.0236(8)
_cell_angle_alpha                69.630(5)
_cell_angle_beta                 89.680(4)
_cell_angle_gamma                72.305(5)
_cell_volume                     1877.13(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.4462
_cell_measurement_theta_min      3.4887
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17184
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.51
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   50.00   76.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  178.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   16.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -57.0000  -60.0000 192

#__ type_ start__ end____ width___ exp.time_
  3 omega  -76.00   22.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259  -77.0000 -180.0000 196

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   60.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   57.0000   90.0000 188

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00    5.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  -99.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  102.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697  178.0000  120.0000 134

#__ type_ start__ end____ width___ exp.time_
  7 omega  -22.00   90.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6697   77.0000  120.0000 224

#__ type_ start__ end____ width___ exp.time_
  8 omega -102.00  -57.00   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259 -178.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -45.00   39.50   0.5000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8259   77.0000  -90.0000 169
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0636487000
_diffrn_orient_matrix_UB_12      -0.0014679000
_diffrn_orient_matrix_UB_13      -0.0024611000
_diffrn_orient_matrix_UB_21      -0.0144065000
_diffrn_orient_matrix_UB_22      0.0555783000
_diffrn_orient_matrix_UB_23      0.0111135000
_diffrn_orient_matrix_UB_31      0.0145941000
_diffrn_orient_matrix_UB_32      -0.0388724000
_diffrn_orient_matrix_UB_33      0.0461357000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5233 22214 9377
2 0.4767 22217 9377

_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                11985
_reflns_number_total             17184
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         17184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1190P)²+0.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2082
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19863(13) 0.78232(13) 0.30818(9) 0.0164(3) Uani 1 1 d . . .
C2 C 0.08094(13) 0.78528(14) 0.33607(9) 0.0213(3) Uani 1 1 d . . .
H2 H 0.0095 0.8589 0.3085 0.026 Uiso 1 1 calc R . .
C3 C 0.06810(14) 0.67971(15) 0.40467(10) 0.0236(3) Uani 1 1 d . . .
H3 H -0.0125 0.6816 0.4240 0.028 Uiso 1 1 calc R . .
C4 C 0.17194(15) 0.57136(14) 0.44537(9) 0.0234(3) Uani 1 1 d . . .
H4 H 0.1616 0.4995 0.4917 0.028 Uiso 1 1 calc R . .
C5 C 0.29098(14) 0.56791(13) 0.41845(9) 0.0203(3) Uani 1 1 d . . .
H5 H 0.3623 0.4945 0.4466 0.024 Uiso 1 1 calc R . .
C6 C 0.30379(12) 0.67365(12) 0.34970(8) 0.0154(3) Uani 1 1 d . . .
C7 C 0.37611(12) 0.81668(12) 0.23770(8) 0.0142(3) Uani 1 1 d . . .
C8 C 0.46128(13) 0.86210(12) 0.18365(8) 0.0152(3) Uani 1 1 d . . .
H8 H 0.4348 0.9440 0.1371 0.018 Uiso 1 1 calc R . .
C9 C 0.58636(12) 0.78445(12) 0.19958(8) 0.0144(3) Uani 1 1 d . . .
C10 C 0.62472(12) 0.66330(12) 0.26872(8) 0.0146(3) Uani 1 1 d . . .
C11 C 0.53991(13) 0.61744(12) 0.32275(8) 0.0151(3) Uani 1 1 d . . .
H11 H 0.5664 0.5356 0.3693 0.018 Uiso 1 1 calc R . .
C12 C 0.41460(12) 0.69541(12) 0.30638(8) 0.0146(3) Uani 1 1 d . . .
C13 C 0.80493(13) 0.68990(13) 0.20254(9) 0.0168(3) Uani 1 1 d . . .
C14 C 0.93175(13) 0.65864(14) 0.19137(9) 0.0206(3) Uani 1 1 d . . .
H14 H 0.9621 0.7160 0.1455 0.025 Uiso 1 1 calc R . .
C15 C 1.01457(13) 0.54196(14) 0.24822(10) 0.0230(3) Uani 1 1 d . . .
H15 H 1.1020 0.5202 0.2415 0.028 Uiso 1 1 calc R . .
C16 C 0.97034(14) 0.45735(14) 0.31446(10) 0.0227(3) Uani 1 1 d . . .
H16 H 1.0277 0.3777 0.3523 0.027 Uiso 1 1 calc R . .
C17 C 0.84344(13) 0.48764(13) 0.32602(9) 0.0190(3) Uani 1 1 d . . .
H17 H 0.8133 0.4294 0.3713 0.023 Uiso 1 1 calc R . .
C18 C 0.76085(12) 0.60479(12) 0.27031(8) 0.0155(3) Uani 1 1 d . . .
C19 C 0.23519(12) 0.88267(12) 0.23249(8) 0.0144(3) Uani 1 1 d . . .
C20 C 0.69683(12) 0.81105(12) 0.14999(9) 0.0152(3) Uani 1 1 d . . .
C21 C 0.16646(13) 0.90829(13) 0.14103(9) 0.0170(3) Uani 1 1 d . . .
H21A H 0.0744 0.9400 0.1435 0.020 Uiso 1 1 calc R . .
H21B H 0.1892 0.9770 0.0944 0.020 Uiso 1 1 calc R . .
C22 C 0.19617(13) 0.79253(13) 0.11308(9) 0.0180(3) Uani 1 1 d . . .
H22A H 0.1796 0.7214 0.1615 0.022 Uiso 1 1 calc R . .
H22B H 0.2869 0.7648 0.1054 0.022 Uiso 1 1 calc R . .
C23 C 0.11895(13) 0.81928(13) 0.02626(9) 0.0182(3) Uani 1 1 d . . .
H23A H 0.0282 0.8506 0.0331 0.022 Uiso 1 1 calc R . .
H23B H 0.1384 0.8879 -0.0227 0.022 Uiso 1 1 calc R . .
C24 C 0.14437(14) 0.70208(14) 0.00011(9) 0.0215(3) Uani 1 1 d . . .
H24A H 0.2308 0.6802 -0.0175 0.026 Uiso 1 1 calc R . .
H24B H 0.1401 0.6287 0.0529 0.026 Uiso 1 1 calc R . .
C25 C 0.05124(16) 0.72243(15) -0.07662(10) 0.0286(4) Uani 1 1 d . . .
H25A H 0.0519 0.7990 -0.1281 0.034 Uiso 1 1 calc R . .
H25B H -0.0346 0.7394 -0.0576 0.034 Uiso 1 1 calc R . .
C26 C 0.0802(2) 0.60875(19) -0.10677(13) 0.0496(5) Uani 1 1 d . . .
H26A H 0.0145 0.6255 -0.1537 0.074 Uiso 1 1 calc R . .
H26B H 0.0826 0.5319 -0.0557 0.074 Uiso 1 1 calc R . .
H26C H 0.1621 0.5957 -0.1304 0.074 Uiso 1 1 calc R . .
C27 C 0.20597(13) 1.01004(13) 0.24876(9) 0.0171(3) Uani 1 1 d . . .
H27A H 0.2170 1.0763 0.1937 0.021 Uiso 1 1 calc R . .
H27B H 0.1165 1.0377 0.2596 0.021 Uiso 1 1 calc R . .
C28 C 0.28818(13) 1.00274(13) 0.32728(9) 0.0193(3) Uani 1 1 d . . .
H28A H 0.3757 0.9908 0.3117 0.023 Uiso 1 1 calc R . .
H28B H 0.2893 0.9269 0.3800 0.023 Uiso 1 1 calc R . .
C29 C 0.24351(13) 1.12129(13) 0.35262(10) 0.0197(3) Uani 1 1 d . . .
H29A H 0.2309 1.1986 0.2982 0.024 Uiso 1 1 calc R . .
H29B H 0.1614 1.1265 0.3769 0.024 Uiso 1 1 calc R . .
C30 C 0.33799(14) 1.11854(13) 0.42212(9) 0.0207(3) Uani 1 1 d . . .
H30A H 0.3569 1.0366 0.4735 0.025 Uiso 1 1 calc R . .
H30B H 0.4174 1.1210 0.3953 0.025 Uiso 1 1 calc R . .
C31 C 0.29374(14) 1.22770(14) 0.45673(10) 0.0229(3) Uani 1 1 d . . .
H31A H 0.2145 1.2257 0.4840 0.028 Uiso 1 1 calc R . .
H31B H 0.2757 1.3101 0.4059 0.028 Uiso 1 1 calc R . .
C32 C 0.39203(16) 1.21918(15) 0.52609(10) 0.0289(4) Uani 1 1 d . . .
H32A H 0.4679 1.2291 0.4979 0.043 Uiso 1 1 calc R . .
H32B H 0.4136 1.1358 0.5750 0.043 Uiso 1 1 calc R . .
H32C H 0.3578 1.2872 0.5499 0.043 Uiso 1 1 calc R . .
C33 C 0.67770(13) 0.82516(13) 0.05092(9) 0.0181(3) Uani 1 1 d . . .
H33A H 0.6145 0.9096 0.0180 0.022 Uiso 1 1 calc R . .
H33B H 0.7582 0.8249 0.0250 0.022 Uiso 1 1 calc R . .
C34 C 0.63505(14) 0.72283(14) 0.03445(9) 0.0213(3) Uani 1 1 d . . .
H34A H 0.5490 0.7303 0.0521 0.026 Uiso 1 1 calc R . .
H34B H 0.6919 0.6374 0.0727 0.026 Uiso 1 1 calc R . .
C35 C 0.63477(15) 0.73373(14) -0.06322(9) 0.0228(3) Uani 1 1 d . . .
H35A H 0.5890 0.8234 -0.1018 0.027 Uiso 1 1 calc R . .
H35B H 0.7229 0.7135 -0.0779 0.027 Uiso 1 1 calc R . .
C36 C 0.57467(15) 0.64660(15) -0.08540(10) 0.0267(3) Uani 1 1 d . . .
H36A H 0.6184 0.5571 -0.0456 0.032 Uiso 1 1 calc R . .
H36B H 0.4855 0.6689 -0.0730 0.032 Uiso 1 1 calc R . .
C37 C 0.57954(19) 0.65583(18) -0.18207(12) 0.0398(4) Uani 1 1 d . . .
H37A H 0.6689 0.6300 -0.1936 0.048 Uiso 1 1 calc R . .
H37B H 0.5392 0.7461 -0.2217 0.048 Uiso 1 1 calc R . .
C38 C 0.5147(2) 0.5734(2) -0.20642(15) 0.0616(6) Uani 1 1 d . . .
H38A H 0.5211 0.5843 -0.2696 0.092 Uiso 1 1 calc R . .
H38B H 0.4257 0.5994 -0.1965 0.092 Uiso 1 1 calc R . .
H38C H 0.5557 0.4834 -0.1688 0.092 Uiso 1 1 calc R . .
C39 C 0.71973(13) 0.93270(13) 0.15274(9) 0.0182(3) Uani 1 1 d . . .
H39A H 0.8006 0.9365 0.1287 0.022 Uiso 1 1 calc R . .
H39B H 0.6521 1.0084 0.1125 0.022 Uiso 1 1 calc R . .
C40 C 0.72380(14) 0.94162(13) 0.24513(9) 0.0199(3) Uani 1 1 d . . .
H40A H 0.7829 0.8608 0.2877 0.024 Uiso 1 1 calc R . .
H40B H 0.6390 0.9511 0.2657 0.024 Uiso 1 1 calc R . .
C41 C 0.76480(14) 1.05321(13) 0.24713(10) 0.0215(3) Uani 1 1 d . . .
H41A H 0.8490 1.0447 0.2257 0.026 Uiso 1 1 calc R . .
H41B H 0.7048 1.1343 0.2055 0.026 Uiso 1 1 calc R . .
C42 C 0.77061(15) 1.05936(14) 0.34039(10) 0.0246(3) Uani 1 1 d . . .
H42A H 0.6836 1.0857 0.3562 0.030 Uiso 1 1 calc R . .
H42B H 0.8153 0.9725 0.3840 0.030 Uiso 1 1 calc R . .
C43 C 0.83602(17) 1.15065(15) 0.34989(11) 0.0300(4) Uani 1 1 d . . .
H43A H 0.7914 1.2379 0.3068 0.036 Uiso 1 1 calc R . .
H43B H 0.9234 1.1246 0.3346 0.036 Uiso 1 1 calc R . .
C44 C 0.8393(2) 1.15312(17) 0.44461(12) 0.0421(5) Uani 1 1 d . . .
H44A H 0.8922 1.2034 0.4499 0.063 Uiso 1 1 calc R . .
H44B H 0.8741 1.0655 0.4881 0.063 Uiso 1 1 calc R . .
H44C H 0.7535 1.1920 0.4565 0.063 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3842(19) . ?
C1 C6 1.4032(19) . ?
C1 C19 1.5255(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3921(19) . ?
C6 C12 1.4659(19) . ?
C7 C8 1.3877(19) . ?
C7 C12 1.4052(18) . ?
C7 C19 1.5214(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3887(18) . ?
C9 C10 1.4073(18) . ?
C9 C20 1.5209(18) . ?
C10 C11 1.3863(19) . ?
C10 C18 1.4668(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3915(19) . ?
C13 C14 1.3827(19) . ?
C13 C18 1.4020(19) . ?
C13 C20 1.5287(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3904(18) . ?
C19 C21 1.5476(17) . ?
C19 C27 1.5492(18) . ?
C20 C33 1.5468(18) . ?
C20 C39 1.5458(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5228(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5250(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5249(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5216(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.522(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5259(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5275(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5262(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5208(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5245(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5252(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.516(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5221(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5288(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.524(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.520(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.91(13) . . ?
C2 C1 C19 129.08(12) . . ?
C6 C1 C19 110.97(12) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.45(13) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.78(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.23(13) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.98(13) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C12 108.43(11) . . ?
C5 C6 C1 120.65(13) . . ?
C5 C6 C12 130.90(13) . . ?
C8 C7 C12 121.23(12) . . ?
C8 C7 C19 127.75(12) . . ?
C12 C7 C19 111.02(11) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.09(12) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 C10 120.54(12) . . ?
C8 C9 C20 128.37(12) . . ?
C10 C9 C20 111.09(11) . . ?
C9 C10 C18 108.27(11) . . ?
C11 C10 C9 121.56(12) . . ?
C11 C10 C18 130.17(12) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.71(12) . . ?
C12 C11 H11 121.1 . . ?
C7 C12 C6 108.42(11) . . ?
C11 C12 C6 130.70(12) . . ?
C11 C12 C7 120.87(12) . . ?
C14 C13 C18 120.11(13) . . ?
C14 C13 C20 129.01(12) . . ?
C18 C13 C20 110.89(11) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.17(13) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.53(13) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.72(13) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.89(13) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C10 108.60(11) . . ?
C17 C18 C10 130.82(13) . . ?
C17 C18 C13 120.57(13) . . ?
C1 C19 C21 111.13(10) . . ?
C1 C19 C27 111.59(11) . . ?
C7 C19 C1 101.16(10) . . ?
C7 C19 C21 111.27(10) . . ?
C7 C19 C27 112.16(10) . . ?
C21 C19 C27 109.37(10) . . ?
C9 C20 C13 101.12(10) . . ?
C9 C20 C33 111.47(11) . . ?
C9 C20 C39 112.59(11) . . ?
C13 C20 C33 111.16(11) . . ?
C13 C20 C39 111.91(11) . . ?
C39 C20 C33 108.51(11) . . ?
C19 C21 H21A 108.6 . . ?
C19 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C19 114.73(11) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C21 C22 C23 112.98(11) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 113.15(11) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.88(12) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.30(14) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 108.7 . . ?
C19 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 C19 114.35(11) . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C27 C28 C29 113.56(11) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.85(11) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.50(12) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 111.90(12) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C33 H33A 108.3 . . ?
C20 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C20 115.92(11) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C33 C34 C35 112.54(12) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.21(12) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.22(13) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C36 C37 C38 113.86(16) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C39 H39A 108.5 . . ?
C20 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C20 115.09(11) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C39 C40 C41 113.34(12) . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.67(12) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.48(12) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C42 C43 C44 112.33(13) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.1(2) . . . . ?
C1 C6 C12 C7 -0.84(14) . . . . ?
C1 C6 C12 C11 -179.86(12) . . . . ?
C1 C19 C21 C22 -61.30(15) . . . . ?
C1 C19 C27 C28 68.20(15) . . . . ?
C2 C1 C6 C5 0.49(19) . . . . ?
C2 C1 C6 C12 179.04(11) . . . . ?
C2 C1 C19 C7 -178.57(13) . . . . ?
C2 C1 C19 C21 -60.37(17) . . . . ?
C2 C1 C19 C27 61.99(17) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C5 C6 C1 0.17(19) . . . . ?
C4 C5 C6 C12 -178.00(12) . . . . ?
C5 C6 C12 C7 177.51(13) . . . . ?
C5 C6 C12 C11 -1.5(2) . . . . ?
C6 C1 C2 C3 -0.52(19) . . . . ?
C6 C1 C19 C7 -0.81(13) . . . . ?
C6 C1 C19 C21 117.40(12) . . . . ?
C6 C1 C19 C27 -120.25(12) . . . . ?
C7 C8 C9 C10 0.02(18) . . . . ?
C7 C8 C9 C20 179.47(11) . . . . ?
C7 C19 C21 C22 50.60(15) . . . . ?
C7 C19 C27 C28 -44.50(16) . . . . ?
C8 C7 C12 C6 -178.60(11) . . . . ?
C8 C7 C12 C11 0.54(18) . . . . ?
C8 C7 C19 C1 179.10(12) . . . . ?
C8 C7 C19 C21 61.00(16) . . . . ?
C8 C7 C19 C27 -61.87(16) . . . . ?
C8 C9 C10 C11 0.13(18) . . . . ?
C8 C9 C10 C18 -179.21(11) . . . . ?
C8 C9 C20 C13 178.65(12) . . . . ?
C8 C9 C20 C33 -63.15(17) . . . . ?
C8 C9 C20 C39 59.07(17) . . . . ?
C9 C10 C11 C12 0.06(18) . . . . ?
C9 C10 C18 C13 0.00(14) . . . . ?
C9 C10 C18 C17 179.13(13) . . . . ?
C9 C20 C33 C34 -46.95(16) . . . . ?
C9 C20 C39 C40 48.69(16) . . . . ?
C10 C9 C20 C13 -1.85(13) . . . . ?
C10 C9 C20 C33 116.35(12) . . . . ?
C10 C9 C20 C39 -121.43(12) . . . . ?
C10 C11 C12 C6 178.54(12) . . . . ?
C10 C11 C12 C7 -0.38(18) . . . . ?
C11 C10 C18 C13 -179.26(13) . . . . ?
C11 C10 C18 C17 -0.1(2) . . . . ?
C12 C7 C8 C9 -0.34(18) . . . . ?
C12 C7 C19 C1 0.28(13) . . . . ?
C12 C7 C19 C21 -117.83(12) . . . . ?
C12 C7 C19 C27 119.30(12) . . . . ?
C13 C14 C15 C16 0.8(2) . . . . ?
C13 C20 C33 C34 65.04(15) . . . . ?
C13 C20 C39 C40 -64.41(15) . . . . ?
C14 C13 C18 C10 178.29(11) . . . . ?
C14 C13 C18 C17 -0.95(19) . . . . ?
C14 C13 C20 C9 -177.62(13) . . . . ?
C14 C13 C20 C33 63.95(17) . . . . ?
C14 C13 C20 C39 -57.56(18) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C10 -177.94(12) . . . . ?
C16 C17 C18 C13 1.10(19) . . . . ?
C18 C10 C11 C12 179.24(12) . . . . ?
C18 C13 C14 C15 -0.03(19) . . . . ?
C18 C13 C20 C9 1.85(13) . . . . ?
C18 C13 C20 C33 -116.58(12) . . . . ?
C18 C13 C20 C39 121.91(12) . . . . ?
C19 C1 C2 C3 177.07(12) . . . . ?
C19 C1 C6 C5 -177.51(11) . . . . ?
C19 C1 C6 C12 1.04(14) . . . . ?
C19 C7 C8 C9 -179.06(11) . . . . ?
C19 C7 C12 C6 0.32(13) . . . . ?
C19 C7 C12 C11 179.45(11) . . . . ?
C19 C21 C22 C23 175.55(11) . . . . ?
C19 C27 C28 C29 -169.91(11) . . . . ?
C20 C9 C10 C11 -179.42(11) . . . . ?
C20 C9 C10 C18 1.24(14) . . . . ?
C20 C13 C14 C15 179.40(13) . . . . ?
C20 C13 C18 C10 -1.24(14) . . . . ?
C20 C13 C18 C17 179.53(11) . . . . ?
C20 C33 C34 C35 -172.62(12) . . . . ?
C20 C39 C40 C41 171.90(11) . . . . ?
C21 C19 C27 C28 -168.43(11) . . . . ?
C21 C22 C23 C24 -177.57(11) . . . . ?
C22 C23 C24 C25 169.74(12) . . . . ?
C23 C24 C25 C26 176.73(14) . . . . ?
C27 C19 C21 C22 175.06(11) . . . . ?
C27 C28 C29 C30 -171.92(12) . . . . ?
C28 C29 C30 C31 -174.57(12) . . . . ?
C29 C30 C31 C32 179.79(12) . . . . ?
C33 C20 C39 C40 172.56(11) . . . . ?
C33 C34 C35 C36 -171.37(12) . . . . ?
C34 C35 C36 C37 -178.02(14) . . . . ?
C35 C36 C37 C38 -177.52(16) . . . . ?
C39 C20 C33 C34 -171.48(11) . . . . ?
C39 C40 C41 C42 -178.99(12) . . . . ?
C40 C41 C42 C43 168.05(13) . . . . ?
C41 C42 C43 C44 -179.99(14) . . . . ?
####################################################################### 
# 
# 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_raj23c
_database_code_depnum_ccdc_archive 'CCDC 1998630'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2012-09-06
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C77 H96 Br2 O2'
_chemical_formula_sum            'C77 H96 Br2 O2'
_chemical_formula_weight         1213.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 O2 Br2 H16 (C6 H13)6'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.4783(3)
_cell_length_b                   26.6717(4)
_cell_length_c                   15.8008(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.237(2)
_cell_angle_gamma                90.00
_cell_volume                     6716.66(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26560
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8131
_cell_measurement_theta_min      3.4837
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.5191
_exptl_crystal_size_mid          0.3155
_exptl_crystal_size_min          0.198
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63903
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.98
_diffrn_reflns_theta_min         3.49
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega   51.00   78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  124.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00  105.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   77.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   56.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega  111.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   82.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega -115.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 13 omega  -49.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega -115.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 16 omega   73.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
 17 omega   23.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 20 omega   77.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 21 omega  -96.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  125.0000 -120.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0663820000
_diffrn_orient_matrix_UB_12      0.0094075000
_diffrn_orient_matrix_UB_13      0.0991974000
_diffrn_orient_matrix_UB_21      -0.0687236000
_diffrn_orient_matrix_UB_22      -0.0028666000
_diffrn_orient_matrix_UB_23      0.0370854000
_diffrn_orient_matrix_UB_31      0.0144435000
_diffrn_orient_matrix_UB_32      -0.0569687000
_diffrn_orient_matrix_UB_33      0.0144732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_number_gt                12042
_reflns_number_total             13428
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         13428
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+5.3529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.920250(14) 0.265334(9) 0.808678(16) 0.03400(8) Uani 1 1 d . . .
Br2 Br 0.107630(14) 0.272045(9) -0.284848(16) 0.03435(8) Uani 1 1 d . . .
O1 O 0.73996(11) 0.17478(6) 0.83132(11) 0.0377(4) Uani 1 1 d . . .
O2 O 0.28228(12) 0.17735(6) -0.30775(11) 0.0407(4) Uani 1 1 d . . .
C1 C 0.51076(11) 0.43263(7) 0.26383(12) 0.0203(4) Uani 1 1 d . . .
C2 C 0.54514(11) 0.39618(7) 0.34454(13) 0.0196(3) Uani 1 1 d . . .
C3 C 0.58346(11) 0.40811(6) 0.43826(13) 0.0199(3) Uani 1 1 d . . .
H3 H 0.5916 0.4420 0.4586 0.024 Uiso 1 1 calc R . .
C4 C 0.60945(11) 0.36876(7) 0.50114(13) 0.0184(3) Uani 1 1 d . . .
C5 C 0.65177(11) 0.37220(6) 0.60608(12) 0.0187(3) Uani 1 1 d . . .
C6 C 0.66551(11) 0.31711(6) 0.63287(12) 0.0179(3) Uani 1 1 d . . .
C7 C 0.70598(11) 0.29587(7) 0.71991(13) 0.0200(3) Uani 1 1 d . . .
H7 H 0.7308 0.3165 0.7733 0.024 Uiso 1 1 calc R . .
C8 C 0.70991(12) 0.24353(7) 0.72840(13) 0.0207(4) Uani 1 1 d . . .
C9 C 0.67138(12) 0.21329(7) 0.64940(13) 0.0216(4) Uani 1 1 d . . .
H9 H 0.6723 0.1779 0.6560 0.026 Uiso 1 1 calc R . .
C10 C 0.63197(12) 0.23451(7) 0.56181(13) 0.0205(4) Uani 1 1 d . . .
H10 H 0.6069 0.2139 0.5084 0.025 Uiso 1 1 calc R . .
C11 C 0.62987(11) 0.28653(7) 0.55380(12) 0.0180(3) Uani 1 1 d . . .
C12 C 0.59613(11) 0.31868(6) 0.47102(12) 0.0178(3) Uani 1 1 d . . .
C13 C 0.55794(11) 0.30645(6) 0.37692(12) 0.0187(3) Uani 1 1 d . . .
H13 H 0.5494 0.2726 0.3567 0.022 Uiso 1 1 calc R . .
C14 C 0.53285(11) 0.34612(7) 0.31371(12) 0.0182(3) Uani 1 1 d . . .
C15 C 0.49184(11) 0.34646(7) 0.21163(13) 0.0193(3) Uani 1 1 d . . .
C16 C 0.46872(11) 0.30739(6) 0.14752(13) 0.0189(3) Uani 1 1 d . . .
H16 H 0.4787 0.2734 0.1669 0.023 Uiso 1 1 calc R . .
C17 C 0.43029(11) 0.32016(6) 0.05351(13) 0.0187(3) Uani 1 1 d . . .
C18 C 0.39846(11) 0.28867(7) -0.02976(12) 0.0186(3) Uani 1 1 d . . .
C19 C 0.39685(12) 0.23666(7) -0.03871(14) 0.0217(4) Uani 1 1 d . . .
H19 H 0.4225 0.2159 0.0144 0.026 Uiso 1 1 calc R . .
C20 C 0.35723(12) 0.21573(7) -0.12644(14) 0.0230(4) Uani 1 1 d . . .
H20 H 0.3565 0.1803 -0.1336 0.028 Uiso 1 1 calc R . .
C21 C 0.31812(12) 0.24637(7) -0.20489(13) 0.0213(4) Uani 1 1 d . . .
C22 C 0.32235(11) 0.29872(7) -0.19566(13) 0.0202(4) Uani 1 1 d . . .
H22 H 0.2976 0.3196 -0.2487 0.024 Uiso 1 1 calc R . .
C23 C 0.36296(11) 0.31962(7) -0.10833(12) 0.0183(3) Uani 1 1 d . . .
C24 C 0.37342(11) 0.37458(7) -0.08034(12) 0.0192(3) Uani 1 1 d . B .
C25 C 0.41473(11) 0.37039(7) 0.02469(12) 0.0187(3) Uani 1 1 d . . .
C26 C 0.43890(12) 0.40929(7) 0.08875(13) 0.0209(4) Uani 1 1 d . . .
H26 H 0.4292 0.4433 0.0693 0.025 Uiso 1 1 calc R . .
C27 C 0.47771(11) 0.39678(6) 0.18206(13) 0.0196(3) Uani 1 1 d . . .
C28 C 0.75318(13) 0.21844(7) 0.81970(14) 0.0242(4) Uani 1 1 d . . .
C29 C 0.81175(12) 0.24809(7) 0.90196(13) 0.0234(4) Uani 1 1 d . . .
C30 C 0.88611(13) 0.27010(8) 0.90895(14) 0.0260(4) Uani 1 1 d . . .
C31 C 0.93937(14) 0.29448(9) 0.98894(15) 0.0318(4) Uani 1 1 d . . .
H31 H 0.9906 0.3086 0.9928 0.038 Uiso 1 1 calc R . .
C32 C 0.91671(14) 0.29790(9) 1.06312(15) 0.0346(5) Uani 1 1 d . . .
H32 H 0.9521 0.3151 1.1179 0.042 Uiso 1 1 calc R . .
C33 C 0.84337(15) 0.27661(9) 1.05804(15) 0.0344(5) Uani 1 1 d . . .
H33 H 0.8281 0.2793 1.1090 0.041 Uiso 1 1 calc R . .
C34 C 0.79170(14) 0.25120(8) 0.97856(15) 0.0299(4) Uani 1 1 d . . .
H34 H 0.7419 0.2357 0.9763 0.036 Uiso 1 1 calc R . .
C35 C 0.27246(13) 0.22143(7) -0.29636(14) 0.0243(4) Uani 1 1 d . . .
C36 C 0.21508(12) 0.25178(7) -0.37850(13) 0.0227(4) Uani 1 1 d . . .
C37 C 0.14167(13) 0.27541(7) -0.38506(14) 0.0251(4) Uani 1 1 d . . .
C38 C 0.08970(13) 0.30027(8) -0.46529(15) 0.0308(4) Uani 1 1 d . . .
H38 H 0.0393 0.3156 -0.4690 0.037 Uiso 1 1 calc R . .
C39 C 0.11181(15) 0.30257(9) -0.53971(15) 0.0340(5) Uani 1 1 d . . .
H39 H 0.0771 0.3201 -0.5943 0.041 Uiso 1 1 calc R . .
C40 C 0.18443(15) 0.27940(9) -0.53512(15) 0.0328(5) Uani 1 1 d . . .
H40 H 0.1997 0.2812 -0.5862 0.039 Uiso 1 1 calc R . .
C41 C 0.23460(14) 0.25360(8) -0.45556(14) 0.0281(4) Uani 1 1 d . . .
H41 H 0.2833 0.2368 -0.4535 0.034 Uiso 1 1 calc R . .
C42 C 0.43991(12) 0.46513(7) 0.26984(14) 0.0226(4) Uani 1 1 d . . .
H42A H 0.4630 0.4844 0.3285 0.027 Uiso 1 1 calc R . .
H42B H 0.4212 0.4895 0.2181 0.027 Uiso 1 1 calc R . .
C43 C 0.36389(13) 0.43561(7) 0.26600(15) 0.0264(4) Uani 1 1 d . . .
H43A H 0.3359 0.4200 0.2039 0.032 Uiso 1 1 calc R . .
H43B H 0.3831 0.4083 0.3125 0.032 Uiso 1 1 calc R . .
C44 C 0.30053(13) 0.46791(8) 0.28457(16) 0.0298(4) Uani 1 1 d . . .
H44A H 0.2849 0.4967 0.2412 0.036 Uiso 1 1 calc R . .
H44B H 0.3276 0.4814 0.3484 0.036 Uiso 1 1 calc R . .
C45 C 0.22071(14) 0.44011(9) 0.27399(16) 0.0321(4) Uani 1 1 d . . .
H45A H 0.2367 0.4091 0.3116 0.039 Uiso 1 1 calc R . .
H45B H 0.1887 0.4614 0.2994 0.039 Uiso 1 1 calc R . .
C46 C 0.16403(15) 0.42622(9) 0.17481(17) 0.0366(5) Uani 1 1 d . . .
H46A H 0.1952 0.4044 0.1493 0.044 Uiso 1 1 calc R . .
H46B H 0.1478 0.4571 0.1366 0.044 Uiso 1 1 calc R . .
C47 C 0.08500(18) 0.39909(13) 0.1684(2) 0.0563(7) Uani 1 1 d . . .
H47A H 0.0509 0.3900 0.1036 0.084 Uiso 1 1 calc R . .
H47B H 0.0526 0.4212 0.1910 0.084 Uiso 1 1 calc R . .
H47C H 0.1008 0.3687 0.2064 0.084 Uiso 1 1 calc R . .
C48 C 0.58023(12) 0.46658(7) 0.25845(14) 0.0228(4) Uani 1 1 d . . .
H48A H 0.5554 0.4877 0.2021 0.027 Uiso 1 1 calc R . .
H48B H 0.6004 0.4893 0.3128 0.027 Uiso 1 1 calc R . .
C49 C 0.65528(13) 0.43857(7) 0.25591(15) 0.0258(4) Uani 1 1 d . . .
H49A H 0.6843 0.4205 0.3154 0.031 Uiso 1 1 calc R . .
H49B H 0.6349 0.4133 0.2057 0.031 Uiso 1 1 calc R . .
C50 C 0.71768(15) 0.47280(8) 0.24011(19) 0.0369(5) Uani 1 1 d . . .
H50A H 0.7374 0.4983 0.2901 0.044 Uiso 1 1 calc R . .
H50B H 0.6883 0.4907 0.1806 0.044 Uiso 1 1 calc R . .
C51 C 0.79366(15) 0.44619(10) 0.23768(19) 0.0412(5) Uani 1 1 d . . .
H51A H 0.7739 0.4180 0.1931 0.049 Uiso 1 1 calc R . .
H51B H 0.8241 0.4699 0.2143 0.049 Uiso 1 1 calc R . .
C52 C 0.85426(16) 0.42595(10) 0.3303(2) 0.0462(6) Uani 1 1 d . . .
H52A H 0.8238 0.4030 0.3550 0.055 Uiso 1 1 calc R . .
H52B H 0.8761 0.4541 0.3745 0.055 Uiso 1 1 calc R . .
C53 C 0.9273(2) 0.39812(15) 0.3242(3) 0.0814(12) Uani 1 1 d . . .
H53A H 0.9060 0.3713 0.2779 0.122 Uiso 1 1 calc R . .
H53B H 0.9621 0.3835 0.3848 0.122 Uiso 1 1 calc R . .
H53C H 0.9611 0.4215 0.3059 0.122 Uiso 1 1 calc R . .
C54 C 0.59225(12) 0.39763(7) 0.64389(14) 0.0221(4) Uani 1 1 d . . .
H54A H 0.6207 0.3990 0.7125 0.027 Uiso 1 1 calc R . .
H54B H 0.5818 0.4326 0.6208 0.027 Uiso 1 1 calc R . .
C55 C 0.50803(13) 0.37097(7) 0.61624(15) 0.0263(4) Uani 1 1 d . . .
H55A H 0.4886 0.3595 0.5511 0.032 Uiso 1 1 calc R . .
H55B H 0.5165 0.3408 0.6556 0.032 Uiso 1 1 calc R . .
C56 C 0.43967(12) 0.40309(7) 0.62498(15) 0.0262(4) Uani 1 1 d . . .
H56A H 0.4295 0.4328 0.5841 0.031 Uiso 1 1 calc R . .
H56B H 0.4591 0.4152 0.6897 0.031 Uiso 1 1 calc R . .
C57 C 0.35774(14) 0.37436(8) 0.59890(17) 0.0339(5) Uani 1 1 d . . .
H57A H 0.3409 0.3605 0.5357 0.041 Uiso 1 1 calc R . .
H57B H 0.3680 0.3457 0.6420 0.041 Uiso 1 1 calc R . .
C58 C 0.28505(13) 0.40513(8) 0.60094(15) 0.0314(4) Uani 1 1 d . . .
H58A H 0.2381 0.3822 0.5935 0.038 Uiso 1 1 calc R . .
H58B H 0.3032 0.4214 0.6624 0.038 Uiso 1 1 calc R . .
C59 C 0.25362(16) 0.44495(13) 0.52662(18) 0.0508(7) Uani 1 1 d . . .
H59A H 0.2341 0.4291 0.4654 0.076 Uiso 1 1 calc R . .
H59B H 0.2992 0.4684 0.5344 0.076 Uiso 1 1 calc R . .
H59C H 0.2071 0.4632 0.5319 0.076 Uiso 1 1 calc R . .
C60 C 0.73405(11) 0.40262(7) 0.63815(13) 0.0209(4) Uani 1 1 d . . .
H60A H 0.7200 0.4374 0.6152 0.025 Uiso 1 1 calc R . .
H60B H 0.7592 0.4040 0.7068 0.025 Uiso 1 1 calc R . .
C61 C 0.80000(12) 0.38271(7) 0.60666(14) 0.0231(4) Uani 1 1 d . . .
H61A H 0.7724 0.3717 0.5411 0.028 Uiso 1 1 calc R . .
H61B H 0.8285 0.3533 0.6449 0.028 Uiso 1 1 calc R . .
C62 C 0.86462(13) 0.42338(8) 0.61614(15) 0.0284(4) Uani 1 1 d . . .
H62A H 0.8371 0.4499 0.5697 0.034 Uiso 1 1 calc R . .
H62B H 0.8832 0.4388 0.6784 0.034 Uiso 1 1 calc R . .
C63 C 0.94140(13) 0.40477(8) 0.60330(17) 0.0334(5) Uani 1 1 d . . .
H63A H 0.9235 0.3905 0.5402 0.040 Uiso 1 1 calc R . .
H63B H 0.9686 0.3777 0.6486 0.040 Uiso 1 1 calc R . .
C64 C 1.00518(15) 0.44689(9) 0.6165(2) 0.0419(6) Uani 1 1 d . . .
H64A H 0.9790 0.4728 0.5684 0.050 Uiso 1 1 calc R . .
H64B H 1.0199 0.4627 0.6778 0.050 Uiso 1 1 calc R . .
C65 C 1.08485(18) 0.42821(12) 0.6102(3) 0.0607(9) Uani 1 1 d . . .
H65A H 1.0716 0.4162 0.5472 0.091 Uiso 1 1 calc R . .
H65B H 1.1088 0.4007 0.6545 0.091 Uiso 1 1 calc R . .
H65C H 1.1255 0.4557 0.6251 0.091 Uiso 1 1 calc R . .
C66 C 0.28877(12) 0.40237(7) -0.11380(13) 0.0234(4) Uani 1 1 d . . .
H66A H 0.2996 0.4374 -0.0913 0.028 Uiso 0.50 1 calc PR A 1
H66B H 0.2640 0.4034 -0.1825 0.028 Uiso 0.50 1 calc PR A 1
H66C H 0.2996 0.4374 -0.0913 0.028 Uiso 0.50 1 calc PR A 2
H66D H 0.2640 0.4034 -0.1825 0.028 Uiso 0.50 1 calc PR A 2
C67 C 0.22452(12) 0.37967(8) -0.08268(14) 0.0271(4) Uani 0.50 1 d PD B 1
H67A H 0.2200 0.3435 -0.0977 0.033 Uiso 0.50 1 calc PR B 1
H67B H 0.2469 0.3826 -0.0143 0.033 Uiso 0.50 1 calc PR B 1
C68 C 0.1385(2) 0.40105(16) -0.1222(3) 0.0229(8) Uiso 0.50 1 d PD B 1
H68A H 0.1138 0.3959 -0.1902 0.028 Uiso 0.50 1 calc PR B 1
H68B H 0.1426 0.4377 -0.1108 0.028 Uiso 0.50 1 calc PR B 1
C69 C 0.0792(2) 0.37901(18) -0.0835(3) 0.0263(8) Uiso 0.50 1 d PD B 1
H69A H 0.1028 0.3849 -0.0156 0.032 Uiso 0.50 1 calc PR B 1
H69B H 0.0755 0.3423 -0.0938 0.032 Uiso 0.50 1 calc PR B 1
C70 C -0.0095(3) 0.40141(16) -0.1275(3) 0.0299(8) Uiso 0.50 1 d PD B 1
H70A H -0.0344 0.3934 -0.1946 0.036 Uiso 0.50 1 calc PR B 1
H70B H -0.0444 0.3850 -0.0996 0.036 Uiso 0.50 1 calc PR B 1
C71 C -0.0133(4) 0.4578(2) -0.1162(4) 0.0490(14) Uiso 0.50 1 d PD B 1
H71A H -0.0718 0.4690 -0.1457 0.074 Uiso 0.50 1 calc PR B 1
H71B H 0.0194 0.4745 -0.1457 0.074 Uiso 0.50 1 calc PR B 1
H71C H 0.0100 0.4662 -0.0500 0.074 Uiso 0.50 1 calc PR B 1
C67A C 0.22452(12) 0.37967(8) -0.08268(14) 0.0271(4) Uani 0.50 1 d PD B 2
H67C H 0.2510 0.3710 -0.0159 0.033 Uiso 0.50 1 calc PR B 2
H67D H 0.1996 0.3489 -0.1186 0.033 Uiso 0.50 1 calc PR B 2
C68A C 0.1547(3) 0.42172(19) -0.1018(3) 0.0321(9) Uiso 0.50 1 d PD B 2
H68C H 0.1786 0.4495 -0.0571 0.039 Uiso 0.50 1 calc PR B 2
H68D H 0.1390 0.4354 -0.1650 0.039 Uiso 0.50 1 calc PR B 2
C69A C 0.0766(3) 0.4021(2) -0.0935(3) 0.0338(10) Uiso 0.50 1 d PD B 2
H69C H 0.0927 0.3867 -0.0315 0.041 Uiso 0.50 1 calc PR B 2
H69D H 0.0509 0.3756 -0.1407 0.041 Uiso 0.50 1 calc PR B 2
C70A C 0.0098(4) 0.4444(3) -0.1072(5) 0.0496(15) Uiso 0.50 1 d PD B 2
H70C H 0.0333 0.4688 -0.0558 0.060 Uiso 0.50 1 calc PR B 2
H70D H -0.0013 0.4624 -0.1659 0.060 Uiso 0.50 1 calc PR B 2
C71A C -0.0710(4) 0.4243(2) -0.1099(4) 0.0509(13) Uiso 0.50 1 d PD B 2
H71D H -0.0907 0.3969 -0.1550 0.076 Uiso 0.50 1 calc PR B 2
H71E H -0.1131 0.4511 -0.1282 0.076 Uiso 0.50 1 calc PR B 2
H71F H -0.0623 0.4118 -0.0483 0.076 Uiso 0.50 1 calc PR B 2
C72 C 0.43238(12) 0.40269(7) -0.11540(13) 0.0220(4) Uani 1 1 d . . .
H72A H 0.4053 0.4039 -0.1841 0.026 Uiso 1 1 calc R B .
H72B H 0.4389 0.4377 -0.0925 0.026 Uiso 1 1 calc R . .
C73 C 0.51947(12) 0.37947(7) -0.08553(14) 0.0253(4) Uani 1 1 d . B .
H73A H 0.5385 0.3672 -0.0210 0.030 Uiso 1 1 calc R . .
H73B H 0.5155 0.3502 -0.1256 0.030 Uiso 1 1 calc R . .
C74 C 0.58461(14) 0.41558(9) -0.09071(17) 0.0376(5) Uani 1 1 d . . .
H74A H 0.5666 0.4268 -0.1558 0.045 Uiso 1 1 calc R B 1
H74B H 0.5869 0.4455 -0.0526 0.045 Uiso 1 1 calc R B 1
C75 C 0.67168(15) 0.39334(12) -0.05777(19) 0.0498(7) Uani 0.50 1 d PD B 1
H75A H 0.6921 0.3890 0.0102 0.060 Uiso 0.50 1 calc PR B 1
H75B H 0.6646 0.3592 -0.0845 0.060 Uiso 0.50 1 calc PR B 1
C76 C 0.7411(3) 0.4166(2) -0.0740(4) 0.0402(10) Uiso 0.50 1 d PD B 1
H76A H 0.7246 0.4225 -0.1410 0.048 Uiso 0.50 1 calc PR B 1
H76B H 0.7914 0.3950 -0.0500 0.048 Uiso 0.50 1 calc PR B 1
C77 C 0.7582(4) 0.4660(2) -0.0216(4) 0.0529(13) Uiso 0.50 1 d PD B 1
H77A H 0.7076 0.4869 -0.0463 0.079 Uiso 0.50 1 calc PR B 1
H77B H 0.8043 0.4834 -0.0292 0.079 Uiso 0.50 1 calc PR B 1
H77C H 0.7736 0.4595 0.0444 0.079 Uiso 0.50 1 calc PR B 1
C75A C 0.67168(15) 0.39334(12) -0.05777(19) 0.0498(7) Uani 0.50 1 d PD B 2
H75C H 0.6741 0.3686 -0.1033 0.060 Uiso 0.50 1 calc PR B 2
H75D H 0.6871 0.3763 0.0027 0.060 Uiso 0.50 1 calc PR B 2
C76A C 0.7350(3) 0.4396(2) -0.0474(4) 0.0375(10) Uiso 0.50 1 d PD B 2
H76C H 0.7182 0.4567 -0.1081 0.045 Uiso 0.50 1 calc PR B 2
H76D H 0.7313 0.4642 -0.0023 0.045 Uiso 0.50 1 calc PR B 2
C77A C 0.8233(4) 0.4213(2) -0.0152(4) 0.0519(13) Uiso 0.50 1 d PD B 2
H77D H 0.8264 0.3960 -0.0585 0.078 Uiso 0.50 1 calc PR B 2
H77E H 0.8412 0.4066 0.0467 0.078 Uiso 0.50 1 calc PR B 2
H77F H 0.8601 0.4495 -0.0128 0.078 Uiso 0.50 1 calc PR B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C30 1.913(2) . ?
Br2 C37 1.909(2) . ?
O1 C28 1.216(2) . ?
O2 C35 1.212(3) . ?
C1 C2 1.518(2) . ?
C1 C27 1.518(2) . ?
C1 C42 1.546(2) . ?
C1 C48 1.545(2) . ?
C2 C3 1.389(3) . ?
C2 C14 1.407(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.516(2) . ?
C4 C12 1.405(2) . ?
C5 C6 1.521(2) . ?
C5 C54 1.552(2) . ?
C5 C60 1.544(2) . ?
C6 C7 1.383(3) . ?
C6 C11 1.406(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(3) . ?
C8 C9 1.404(3) . ?
C8 C28 1.485(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 C12 1.470(2) . ?
C12 C13 1.396(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(2) . ?
C14 C15 1.472(3) . ?
C15 C16 1.393(3) . ?
C15 C27 1.409(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(3) . ?
C17 C18 1.465(2) . ?
C17 C25 1.405(2) . ?
C18 C19 1.394(3) . ?
C18 C23 1.405(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.406(3) . ?
C21 C22 1.403(3) . ?
C21 C35 1.490(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 C24 1.520(2) . ?
C24 C25 1.518(2) . ?
C24 C66 1.541(2) . ?
C24 C72 1.549(2) . ?
C25 C26 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C28 C29 1.507(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.509(3) . ?
C36 C37 1.395(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.524(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.525(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.524(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.520(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.510(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.514(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.528(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.522(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.524(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.510(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.526(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.528(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.520(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.536(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.520(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C67 1.524(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.485(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.522(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.536(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.519(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.518(6) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.572(8) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.496(8) . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.528(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.519(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.513(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.475(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.516(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.495(7) . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C27 101.11(15) . . ?
C2 C1 C42 111.00(14) . . ?
C2 C1 C48 111.88(15) . . ?
C27 C1 C42 111.77(15) . . ?
C27 C1 C48 110.81(15) . . ?
C48 C1 C42 110.02(15) . . ?
C3 C2 C1 126.91(16) . . ?
C3 C2 C14 121.65(16) . . ?
C14 C2 C1 111.43(16) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.60(16) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 127.37(16) . . ?
C3 C4 C12 121.10(17) . . ?
C12 C4 C5 111.51(15) . . ?
C4 C5 C6 101.33(14) . . ?
C4 C5 C54 110.14(15) . . ?
C4 C5 C60 111.18(14) . . ?
C6 C5 C54 111.68(14) . . ?
C6 C5 C60 113.39(15) . . ?
C60 C5 C54 108.96(14) . . ?
C7 C6 C5 129.07(16) . . ?
C7 C6 C11 120.35(16) . . ?
C11 C6 C5 110.58(15) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.21(16) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.03(17) . . ?
C7 C8 C28 121.82(17) . . ?
C9 C8 C28 118.15(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.83(17) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.73(17) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C12 108.77(15) . . ?
C10 C11 C6 120.80(17) . . ?
C10 C11 C12 130.42(17) . . ?
C4 C12 C11 107.64(15) . . ?
C13 C12 C4 121.56(16) . . ?
C13 C12 C11 130.79(16) . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.22(16) . . ?
C14 C13 H13 121.4 . . ?
C2 C14 C15 108.06(15) . . ?
C13 C14 C2 120.85(16) . . ?
C13 C14 C15 131.09(16) . . ?
C16 C15 C14 131.15(16) . . ?
C16 C15 C27 120.83(17) . . ?
C27 C15 C14 108.02(15) . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.40(16) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 C18 130.88(16) . . ?
C16 C17 C25 121.41(16) . . ?
C25 C17 C18 107.70(15) . . ?
C19 C18 C17 130.27(17) . . ?
C19 C18 C23 120.79(17) . . ?
C23 C18 C17 108.90(15) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.87(17) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.66(17) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C35 117.95(17) . . ?
C22 C21 C20 120.08(17) . . ?
C22 C21 C35 121.97(17) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.23(16) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C24 110.65(16) . . ?
C22 C23 C18 120.27(16) . . ?
C22 C23 C24 129.03(16) . . ?
C23 C24 C66 112.33(15) . . ?
C23 C24 C72 112.38(15) . . ?
C25 C24 C23 101.15(14) . . ?
C25 C24 C66 111.67(15) . . ?
C25 C24 C72 109.81(15) . . ?
C66 C24 C72 109.30(14) . . ?
C17 C25 C24 111.49(15) . . ?
C26 C25 C17 121.04(17) . . ?
C26 C25 C24 127.42(16) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.69(16) . . ?
C27 C26 H26 121.2 . . ?
C15 C27 C1 111.35(16) . . ?
C26 C27 C1 127.04(16) . . ?
C26 C27 C15 121.61(17) . . ?
O1 C28 C8 121.73(18) . . ?
O1 C28 C29 118.45(18) . . ?
C8 C28 C29 119.75(16) . . ?
C30 C29 C28 124.95(18) . . ?
C30 C29 C34 117.81(19) . . ?
C34 C29 C28 117.14(18) . . ?
C29 C30 Br1 120.40(15) . . ?
C31 C30 Br1 117.74(16) . . ?
C31 C30 C29 121.82(19) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(2) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.6 . . ?
O2 C35 C21 121.65(19) . . ?
O2 C35 C36 118.50(18) . . ?
C21 C35 C36 119.81(16) . . ?
C37 C36 C35 124.94(18) . . ?
C41 C36 C35 117.10(18) . . ?
C41 C36 C37 117.84(19) . . ?
C36 C37 Br2 120.51(15) . . ?
C38 C37 Br2 118.05(16) . . ?
C38 C37 C36 121.39(19) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(2) . . ?
C40 C41 H41 119.3 . . ?
C1 C42 H42A 108.6 . . ?
C1 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C1 114.53(15) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 113.01(16) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C43 C44 C45 114.08(17) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.31(18) . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 112.0(2) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 C48 H48A 108.6 . . ?
C1 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C1 114.75(15) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C48 113.17(16) . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
C49 C50 C51 114.65(18) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 114.5(2) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C51 C52 C53 112.8(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C5 C54 H54A 108.8 . . ?
C5 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 C5 113.93(15) . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 C54 114.34(15) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C55 C56 C57 112.20(16) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C56 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 C56 114.99(17) . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 C57 113.76(19) . . ?
C59 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C5 C60 H60A 108.3 . . ?
C5 C60 H60B 108.3 . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 C5 115.87(15) . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C60 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C60 C61 C62 110.34(15) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 C61 114.36(17) . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C62 C63 C64 112.01(18) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 C63 112.6(2) . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C24 C66 H66A 108.4 . . ?
C24 C66 H66B 108.4 . . ?
C24 C66 H66C 108.4 . . ?
C24 C66 H66D 108.4 . . ?
H66A C66 H66B 107.5 . . ?
H66A C66 H66C 0.0 . . ?
H66A C66 H66D 107.5 . . ?
H66B C66 H66C 107.5 . . ?
H66B C66 H66D 0.0 . . ?
H66C C66 H66D 107.5 . . ?
C67 C66 C24 115.40(15) . . ?
C67 C66 H66A 108.4 . . ?
C67 C66 H66B 108.4 . . ?
C67 C66 H66C 108.4 . . ?
C67 C66 H66D 108.4 . . ?
C66 C67 H67A 107.9 . . ?
C66 C67 H67B 107.9 . . ?
H67A C67 H67B 107.2 . . ?
C68 C67 C66 117.7(2) . . ?
C68 C67 H67A 107.9 . . ?
C68 C67 H67B 107.9 . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
C67 C68 C69 114.9(3) . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C68 C69 C70 113.3(4) . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C71 C70 C69 114.6(4) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H68C C68A H68D 107.8 . . ?
C69A C68A H68C 109.0 . . ?
C69A C68A H68D 109.0 . . ?
C68A C69A H69C 109.1 . . ?
C68A C69A H69D 109.1 . . ?
C68A C69A C70A 112.6(4) . . ?
H69C C69A H69D 107.8 . . ?
C70A C69A H69C 109.1 . . ?
C70A C69A H69D 109.1 . . ?
C69A C70A H70C 109.0 . . ?
C69A C70A H70D 109.0 . . ?
H70C C70A H70D 107.8 . . ?
C71A C70A C69A 112.8(5) . . ?
C71A C70A H70C 109.0 . . ?
C71A C70A H70D 109.0 . . ?
C70A C71A H71D 109.5 . . ?
C70A C71A H71E 109.5 . . ?
C70A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C24 C72 H72A 108.6 . . ?
C24 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 C24 114.71(15) . . ?
C73 C72 H72A 108.6 . . ?
C73 C72 H72B 108.6 . . ?
C72 C73 H73A 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 C72 113.58(17) . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C73 C74 H74A 108.8 . . ?
C73 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C75 C74 C73 113.8(2) . . ?
C75 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C74 C75 H75A 106.4 . . ?
C74 C75 H75B 106.4 . . ?
H75A C75 H75B 106.4 . . ?
C76 C75 C74 123.9(3) . . ?
C76 C75 H75A 106.4 . . ?
C76 C75 H75B 106.4 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
C75 C76 C77 105.3(4) . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
H76C C76A H76D 108.1 . . ?
C77A C76A H76C 109.5 . . ?
C77A C76A H76D 109.5 . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C30 C31 C32 -179.16(17) . . . . ?
Br2 C37 C38 C39 -178.83(16) . . . . ?
O1 C28 C29 C30 119.0(2) . . . . ?
O1 C28 C29 C34 -57.3(3) . . . . ?
O2 C35 C36 C37 117.8(2) . . . . ?
O2 C35 C36 C41 -58.1(3) . . . . ?
C1 C2 C3 C4 179.09(17) . . . . ?
C1 C2 C14 C13 -178.34(16) . . . . ?
C1 C2 C14 C15 1.3(2) . . . . ?
C1 C42 C43 C44 172.58(17) . . . . ?
C1 C48 C49 C50 173.75(18) . . . . ?
C2 C1 C27 C15 -0.48(18) . . . . ?
C2 C1 C27 C26 -179.80(18) . . . . ?
C2 C1 C42 C43 -61.3(2) . . . . ?
C2 C1 C48 C49 53.9(2) . . . . ?
C2 C3 C4 C5 -179.46(16) . . . . ?
C2 C3 C4 C12 -1.1(3) . . . . ?
C2 C14 C15 C16 177.56(18) . . . . ?
C2 C14 C15 C27 -1.6(2) . . . . ?
C3 C2 C14 C13 0.9(3) . . . . ?
C3 C2 C14 C15 -179.41(16) . . . . ?
C3 C4 C5 C6 -178.60(17) . . . . ?
C3 C4 C5 C54 63.1(2) . . . . ?
C3 C4 C5 C60 -57.8(2) . . . . ?
C3 C4 C12 C11 -179.49(16) . . . . ?
C3 C4 C12 C13 1.3(3) . . . . ?
C4 C5 C6 C7 176.18(17) . . . . ?
C4 C5 C6 C11 -3.97(18) . . . . ?
C4 C5 C54 C55 57.5(2) . . . . ?
C4 C5 C60 C61 -58.3(2) . . . . ?
C4 C12 C13 C14 -0.5(3) . . . . ?
C5 C4 C12 C11 -0.9(2) . . . . ?
C5 C4 C12 C13 179.98(15) . . . . ?
C5 C6 C7 C8 178.90(17) . . . . ?
C5 C6 C11 C10 -177.57(16) . . . . ?
C5 C6 C11 C12 3.7(2) . . . . ?
C5 C54 C55 C56 -161.32(17) . . . . ?
C5 C60 C61 C62 162.48(16) . . . . ?
C6 C5 C54 C55 -54.2(2) . . . . ?
C6 C5 C60 C61 55.1(2) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C6 C7 C8 C28 179.35(17) . . . . ?
C6 C11 C12 C4 -1.78(19) . . . . ?
C6 C11 C12 C13 177.28(18) . . . . ?
C7 C6 C11 C10 2.3(3) . . . . ?
C7 C6 C11 C12 -176.41(16) . . . . ?
C7 C8 C9 C10 2.6(3) . . . . ?
C7 C8 C28 O1 161.8(2) . . . . ?
C7 C8 C28 C29 -15.0(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C8 C28 C29 C30 -64.1(3) . . . . ?
C8 C28 C29 C34 119.5(2) . . . . ?
C9 C8 C28 O1 -17.4(3) . . . . ?
C9 C8 C28 C29 165.82(18) . . . . ?
C9 C10 C11 C6 -1.2(3) . . . . ?
C9 C10 C11 C12 177.21(18) . . . . ?
C10 C11 C12 C4 179.67(18) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C6 C7 C8 -0.9(3) . . . . ?
C11 C12 C13 C14 -179.41(17) . . . . ?
C12 C4 C5 C6 2.87(19) . . . . ?
C12 C4 C5 C54 -115.47(16) . . . . ?
C12 C4 C5 C60 123.65(16) . . . . ?
C12 C13 C14 C2 -0.6(3) . . . . ?
C12 C13 C14 C15 179.76(18) . . . . ?
C13 C14 C15 C16 -2.8(3) . . . . ?
C13 C14 C15 C27 178.03(18) . . . . ?
C14 C2 C3 C4 0.0(3) . . . . ?
C14 C15 C16 C17 -179.86(18) . . . . ?
C14 C15 C27 C1 1.3(2) . . . . ?
C14 C15 C27 C26 -179.35(16) . . . . ?
C15 C16 C17 C18 -179.50(17) . . . . ?
C15 C16 C17 C25 -0.7(3) . . . . ?
C16 C15 C27 C1 -177.99(16) . . . . ?
C16 C15 C27 C26 1.4(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C16 C17 C18 C23 178.23(18) . . . . ?
C16 C17 C25 C24 179.44(16) . . . . ?
C16 C17 C25 C26 1.6(3) . . . . ?
C17 C18 C19 C20 175.36(18) . . . . ?
C17 C18 C23 C22 -174.87(16) . . . . ?
C17 C18 C23 C24 2.6(2) . . . . ?
C17 C25 C26 C27 -1.0(3) . . . . ?
C18 C17 C25 C24 -1.5(2) . . . . ?
C18 C17 C25 C26 -179.35(16) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C18 C23 C24 C25 -3.30(18) . . . . ?
C18 C23 C24 C66 -122.50(16) . . . . ?
C18 C23 C24 C72 113.76(17) . . . . ?
C19 C18 C23 C22 3.0(3) . . . . ?
C19 C18 C23 C24 -179.50(16) . . . . ?
C19 C20 C21 C22 3.1(3) . . . . ?
C19 C20 C21 C35 -176.54(18) . . . . ?
C20 C21 C22 C23 -2.1(3) . . . . ?
C20 C21 C35 O2 -15.1(3) . . . . ?
C20 C21 C35 C36 167.48(18) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C24 -177.90(17) . . . . ?
C21 C35 C36 C37 -64.7(3) . . . . ?
C21 C35 C36 C41 119.4(2) . . . . ?
C22 C21 C35 O2 165.3(2) . . . . ?
C22 C21 C35 C36 -12.2(3) . . . . ?
C22 C23 C24 C25 173.94(17) . . . . ?
C22 C23 C24 C66 54.7(2) . . . . ?
C22 C23 C24 C72 -69.0(2) . . . . ?
C23 C18 C19 C20 -2.0(3) . . . . ?
C23 C24 C25 C17 2.87(19) . . . . ?
C23 C24 C25 C26 -179.43(18) . . . . ?
C23 C24 C66 C67 55.9(2) . . . . ?
C23 C24 C72 C73 -55.6(2) . . . . ?
C24 C25 C26 C27 -178.46(17) . . . . ?
C24 C66 C67 C68 -172.6(2) . . . . ?
C24 C72 C73 C74 -159.98(18) . . . . ?
C25 C17 C18 C19 -178.31(18) . . . . ?
C25 C17 C18 C23 -0.7(2) . . . . ?
C25 C24 C66 C67 -57.0(2) . . . . ?
C25 C24 C72 C73 56.2(2) . . . . ?
C25 C26 C27 C1 178.78(17) . . . . ?
C25 C26 C27 C15 -0.5(3) . . . . ?
C27 C1 C2 C3 -179.76(18) . . . . ?
C27 C1 C2 C14 -0.55(18) . . . . ?
C27 C1 C42 C43 50.8(2) . . . . ?
C27 C1 C48 C49 -58.1(2) . . . . ?
C27 C15 C16 C17 -0.8(3) . . . . ?
C28 C8 C9 C10 -178.20(17) . . . . ?
C28 C29 C30 Br1 1.3(3) . . . . ?
C28 C29 C30 C31 -176.3(2) . . . . ?
C28 C29 C34 C33 178.3(2) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C29 C34 C33 1.7(3) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 -1.9(4) . . . . ?
C34 C29 C30 Br1 177.66(15) . . . . ?
C34 C29 C30 C31 0.0(3) . . . . ?
C35 C21 C22 C23 177.54(17) . . . . ?
C35 C36 C37 Br2 1.2(3) . . . . ?
C35 C36 C37 C38 -176.25(19) . . . . ?
C35 C36 C41 C40 178.31(19) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C37 C36 C41 C40 2.1(3) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C39 C40 C41 C36 -2.1(3) . . . . ?
C41 C36 C37 Br2 177.08(15) . . . . ?
C41 C36 C37 C38 -0.4(3) . . . . ?
C42 C1 C2 C3 -61.1(2) . . . . ?
C42 C1 C2 C14 118.15(17) . . . . ?
C42 C1 C27 C15 -118.62(17) . . . . ?
C42 C1 C27 C26 62.1(2) . . . . ?
C42 C1 C48 C49 177.81(16) . . . . ?
C42 C43 C44 C45 175.65(18) . . . . ?
C43 C44 C45 C46 -69.8(3) . . . . ?
C44 C45 C46 C47 -179.4(2) . . . . ?
C48 C1 C2 C3 62.3(2) . . . . ?
C48 C1 C2 C14 -118.53(17) . . . . ?
C48 C1 C27 C15 118.27(17) . . . . ?
C48 C1 C27 C26 -61.1(2) . . . . ?
C48 C1 C42 C43 174.34(16) . . . . ?
C48 C49 C50 C51 179.7(2) . . . . ?
C49 C50 C51 C52 -70.1(3) . . . . ?
C50 C51 C52 C53 177.9(3) . . . . ?
C54 C5 C6 C7 -66.6(2) . . . . ?
C54 C5 C6 C11 113.25(17) . . . . ?
C54 C5 C60 C61 -179.89(15) . . . . ?
C54 C55 C56 C57 -178.58(18) . . . . ?
C55 C56 C57 C58 -176.76(19) . . . . ?
C56 C57 C58 C59 67.9(3) . . . . ?
C60 C5 C6 C7 57.0(2) . . . . ?
C60 C5 C6 C11 -123.18(16) . . . . ?
C60 C5 C54 C55 179.72(16) . . . . ?
C60 C61 C62 C63 169.48(18) . . . . ?
C61 C62 C63 C64 -178.3(2) . . . . ?
C62 C63 C64 C65 176.2(2) . . . . ?
C66 C24 C25 C17 122.54(17) . . . . ?
C66 C24 C25 C26 -59.8(2) . . . . ?
C66 C24 C72 C73 178.99(16) . . . . ?
C66 C67 C68 C69 -176.2(3) . . . . ?
C67 C68 C69 C70 -178.9(3) . . . . ?
C68 C69 C70 C71 -59.0(5) . . . . ?
C68A C69A C70A C71A 173.5(5) . . . . ?
C72 C24 C25 C17 -116.05(17) . . . . ?
C72 C24 C25 C26 61.6(2) . . . . ?
C72 C24 C66 C67 -178.68(16) . . . . ?
C72 C73 C74 C75 177.8(2) . . . . ?
C73 C74 C75 C76 166.7(3) . . . . ?
C74 C75 C76 C77 63.8(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 -2 -10 0.2328 3.0004 -1.9971 -10.0007 -0.8117 -0.5714 0.0124
-9 -1 9 0.1987 -9.0004 -1.0033 9.0004 0.2859 0.9552 0.0574
2 17 -1 0.1412 1.9997 16.9989 -0.9995 0.1935 -0.2232 -0.9540
-1 -17 0 0.1493 -0.9996 -16.9986 -0.0005 -0.2263 0.1174 0.9539
11 -1 -1 0.0662 11.0003 -0.9980 -0.9999 0.6216 -0.7902 0.2013
-11 1 1 0.1318 -11.0003 0.9980 0.9999 -0.6216 0.7902 -0.2013
-8 0 -4 0.1741 -8.0000 -0.0003 -4.0004 -0.9279 0.4014 -0.1734
3 11 -8 0.2064 3.0001 11.0013 -8.0002 -0.4910 -0.5344 -0.6992
10 1 1 0.1023 10.0001 1.0012 1.0002 0.7725 -0.6530 0.1019
-1 17 -2 0.1412 -1.0003 16.9987 -1.9996 -0.1048 -0.0541 -1.0118
####################################################################### 
# 
# 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_raj22x
_database_code_depnum_ccdc_archive 'CCDC 1998632'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2012-08-14
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C63 H90'
_chemical_formula_sum            'C63 H90'
_chemical_formula_weight         847.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H90'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   13.3251(5)
_cell_length_b                   13.7198(4)
_cell_length_c                   17.6391(5)
_cell_angle_alpha                96.002(2)
_cell_angle_beta                 112.093(3)
_cell_angle_gamma                110.397(3)
_cell_volume                     2695.56(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25921
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      73.7207
_cell_measurement_theta_min      3.6922
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53777
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.88
_diffrn_reflns_theta_min         3.70
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000  -30.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -47.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   77.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   21.00   47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -104.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487  -99.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   77.00  157.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 11 omega   52.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00   87.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega   81.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -61.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega  119.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  151.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00  130.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega -115.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 22 omega -115.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 23 omega -119.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega   23.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 26 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 30 omega   73.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   77.0000    0.0000 105

#__ type_ start__ end____ width___ exp.time_
 31 omega   46.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   15.0000  -90.0000 132

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   77.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
 33 omega   23.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 34 omega   73.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 35 omega   77.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 36 omega -115.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
 37 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 38 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 39 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 40 omega   23.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
 41 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 42 omega   77.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000   90.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0899691000
_diffrn_orient_matrix_UB_12      0.0253727000
_diffrn_orient_matrix_UB_13      0.0933323000
_diffrn_orient_matrix_UB_21      0.0147298000
_diffrn_orient_matrix_UB_22      0.1178600000
_diffrn_orient_matrix_UB_23      0.0147290000
_diffrn_orient_matrix_UB_31      -0.1030009000
_diffrn_orient_matrix_UB_32      -0.0309433000
_diffrn_orient_matrix_UB_33      0.0257479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_number_gt                9579
_reflns_number_total             10713
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1096
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30951(9) 0.47585(8) 0.21333(6) 0.0199(2) Uani 1 1 d . . .
C2 C 0.41441(9) 0.44757(8) 0.25516(6) 0.0194(2) Uani 1 1 d . . .
C3 C 0.46902(9) 0.44683(8) 0.33922(6) 0.0210(2) Uani 1 1 d . . .
H3 H 0.4392 0.4617 0.3781 0.025 Uiso 1 1 calc R . .
C4 C 0.56819(9) 0.42385(8) 0.36492(6) 0.0193(2) Uani 1 1 d . . .
C5 C 0.64346(9) 0.42043(8) 0.45338(6) 0.0203(2) Uani 1 1 d . . .
C6 C 0.73918(9) 0.39638(8) 0.43972(6) 0.0199(2) Uani 1 1 d . . .
C7 C 0.83594(9) 0.38557(8) 0.49878(6) 0.0235(2) Uani 1 1 d . . .
H7 H 0.8476 0.3914 0.5559 0.028 Uiso 1 1 calc R . .
C8 C 0.91550(9) 0.36616(9) 0.47325(7) 0.0259(2) Uani 1 1 d . . .
H8 H 0.9817 0.3582 0.5132 0.031 Uiso 1 1 calc R . .
C9 C 0.89916(9) 0.35827(8) 0.38988(7) 0.0248(2) Uani 1 1 d . . .
H9 H 0.9549 0.3459 0.3736 0.030 Uiso 1 1 calc R . .
C10 C 0.80181(9) 0.36826(8) 0.33001(6) 0.0217(2) Uani 1 1 d . . .
H10 H 0.7904 0.3623 0.2729 0.026 Uiso 1 1 calc R . .
C11 C 0.72163(9) 0.38704(8) 0.35520(6) 0.0191(2) Uani 1 1 d . . .
C12 C 0.61354(9) 0.40303(7) 0.30799(6) 0.0182(2) Uani 1 1 d . . .
C13 C 0.55795(8) 0.40193(8) 0.22310(6) 0.0184(2) Uani 1 1 d . . .
H13 H 0.5875 0.3867 0.1841 0.022 Uiso 1 1 calc R . .
C14 C 0.45761(9) 0.42400(7) 0.19749(6) 0.0183(2) Uani 1 1 d . . .
C15 C 0.38127(8) 0.42979(7) 0.11372(6) 0.0183(2) Uani 1 1 d . . .
C16 C 0.38077(9) 0.40634(7) 0.03477(6) 0.0183(2) Uani 1 1 d . . .
H16 H 0.4393 0.3864 0.0286 0.022 Uiso 1 1 calc R . .
C17 C 0.29085(8) 0.41329(7) -0.03491(6) 0.0182(2) Uani 1 1 d . . .
C18 C 0.26084(9) 0.38734(7) -0.12603(6) 0.0185(2) Uani 1 1 d . . .
C19 C 0.31345(9) 0.34909(8) -0.16947(6) 0.0207(2) Uani 1 1 d . . .
H19 H 0.3822 0.3372 -0.1396 0.025 Uiso 1 1 calc R . .
C20 C 0.26337(9) 0.32851(8) -0.25766(6) 0.0232(2) Uani 1 1 d . . .
H20 H 0.2981 0.3020 -0.2883 0.028 Uiso 1 1 calc R . .
C21 C 0.16307(9) 0.34642(8) -0.30137(6) 0.0234(2) Uani 1 1 d . . .
H21 H 0.1301 0.3320 -0.3615 0.028 Uiso 1 1 calc R . .
C22 C 0.11055(9) 0.38521(8) -0.25805(6) 0.0222(2) Uani 1 1 d . . .
H22 H 0.0423 0.3977 -0.2881 0.027 Uiso 1 1 calc R . .
C23 C 0.15951(9) 0.40540(8) -0.17021(6) 0.0196(2) Uani 1 1 d . . .
C24 C 0.11826(9) 0.44736(8) -0.10946(6) 0.0201(2) Uani 1 1 d . . .
C25 C 0.20705(9) 0.44653(8) -0.02499(6) 0.0189(2) Uani 1 1 d . . .
C26 C 0.20917(9) 0.47156(8) 0.05397(6) 0.0203(2) Uani 1 1 d . . .
H26 H 0.1531 0.4950 0.0607 0.024 Uiso 1 1 calc R . .
C27 C 0.29588(9) 0.46121(8) 0.12293(6) 0.0191(2) Uani 1 1 d . . .
C28 C 0.33865(9) 0.59377(8) 0.25400(7) 0.0229(2) Uani 1 1 d . . .
H28A H 0.2760 0.6134 0.2170 0.027 Uiso 1 1 calc R . .
H28B H 0.3356 0.5978 0.3094 0.027 Uiso 1 1 calc R . .
C29 C 0.46009(9) 0.67667(8) 0.26817(7) 0.0257(2) Uani 1 1 d . . .
H29A H 0.5231 0.6699 0.3169 0.031 Uiso 1 1 calc R . .
H29B H 0.4723 0.6597 0.2173 0.031 Uiso 1 1 calc R . .
C30 C 0.47447(10) 0.79290(9) 0.28536(7) 0.0276(2) Uani 1 1 d . . .
H30A H 0.4508 0.8068 0.3308 0.033 Uiso 1 1 calc R . .
H30B H 0.4198 0.8026 0.2334 0.033 Uiso 1 1 calc R . .
C31 C 0.60137(10) 0.87524(9) 0.31191(8) 0.0297(2) Uani 1 1 d . . .
H31A H 0.6539 0.8734 0.3686 0.036 Uiso 1 1 calc R . .
H31B H 0.6297 0.8542 0.2711 0.036 Uiso 1 1 calc R . .
C32 C 0.61296(11) 0.99014(10) 0.31578(9) 0.0380(3) Uani 1 1 d . . .
H32A H 0.5624 0.9924 0.2587 0.046 Uiso 1 1 calc R . .
H32B H 0.5822 1.0103 0.3551 0.046 Uiso 1 1 calc R . .
C33 C 0.73936(14) 1.07247(11) 0.34475(12) 0.0598(4) Uani 1 1 d . . .
H33A H 0.7691 1.0555 0.3044 0.090 Uiso 1 1 calc R . .
H33B H 0.7902 1.0707 0.4012 0.090 Uiso 1 1 calc R . .
H33C H 0.7407 1.1447 0.3474 0.090 Uiso 1 1 calc R . .
C34 C 0.19379(9) 0.39882(8) 0.21445(7) 0.0225(2) Uani 1 1 d . . .
H34A H 0.2040 0.4125 0.2737 0.027 Uiso 1 1 calc R . .
H34B H 0.1277 0.4167 0.1803 0.027 Uiso 1 1 calc R . .
C35 C 0.15753(9) 0.27861(9) 0.18044(7) 0.0258(2) Uani 1 1 d . . .
H35A H 0.1708 0.2676 0.1292 0.031 Uiso 1 1 calc R . .
H35B H 0.2092 0.2548 0.2239 0.031 Uiso 1 1 calc R . .
C36 C 0.02746(10) 0.20918(9) 0.15772(7) 0.0272(2) Uani 1 1 d . . .
H36A H -0.0242 0.2271 0.1095 0.033 Uiso 1 1 calc R . .
H36B H 0.0119 0.2272 0.2068 0.033 Uiso 1 1 calc R . .
C37 C -0.00649(10) 0.08820(9) 0.13371(8) 0.0307(3) Uani 1 1 d . . .
H37A H 0.0114 0.0707 0.0857 0.037 Uiso 1 1 calc R . .
H37B H 0.0439 0.0701 0.1825 0.037 Uiso 1 1 calc R . .
C38 C -0.13730(11) 0.01771(10) 0.10853(9) 0.0364(3) Uani 1 1 d . . .
H38A H -0.1879 0.0301 0.0562 0.044 Uiso 1 1 calc R . .
H38B H -0.1576 0.0393 0.1542 0.044 Uiso 1 1 calc R . .
C39 C -0.16496(12) -0.10236(11) 0.09293(11) 0.0510(4) Uani 1 1 d . . .
H39A H -0.1412 -0.1233 0.0498 0.076 Uiso 1 1 calc R . .
H39B H -0.2508 -0.1447 0.0730 0.076 Uiso 1 1 calc R . .
H39C H -0.1207 -0.1162 0.1460 0.076 Uiso 1 1 calc R . .
C40 C 0.69699(9) 0.52964(8) 0.51968(6) 0.0226(2) Uani 1 1 d . . .
H40A H 0.6307 0.5407 0.5260 0.027 Uiso 1 1 calc R . .
H40B H 0.7489 0.5244 0.5751 0.027 Uiso 1 1 calc R . .
C41 C 0.76938(10) 0.62956(8) 0.50135(7) 0.0240(2) Uani 1 1 d . . .
H41A H 0.7174 0.6390 0.4480 0.029 Uiso 1 1 calc R . .
H41B H 0.8348 0.6190 0.4931 0.029 Uiso 1 1 calc R . .
C42 C 0.82230(10) 0.73132(9) 0.57336(7) 0.0271(2) Uani 1 1 d . . .
H42A H 0.7567 0.7390 0.5831 0.033 Uiso 1 1 calc R . .
H42B H 0.8762 0.7221 0.6260 0.033 Uiso 1 1 calc R . .
C43 C 0.89146(11) 0.83486(9) 0.55744(8) 0.0313(3) Uani 1 1 d . . .
H43A H 0.8369 0.8464 0.5065 0.038 Uiso 1 1 calc R . .
H43B H 0.9553 0.8266 0.5453 0.038 Uiso 1 1 calc R . .
C44 C 0.94745(12) 0.93380(10) 0.63215(8) 0.0386(3) Uani 1 1 d . . .
H44A H 1.0036 0.9228 0.6826 0.046 Uiso 1 1 calc R . .
H44B H 0.8838 0.9405 0.6453 0.046 Uiso 1 1 calc R . .
C45 C 1.01424(14) 1.03899(10) 0.61662(11) 0.0506(4) Uani 1 1 d . . .
H45A H 0.9591 1.0514 0.5674 0.076 Uiso 1 1 calc R . .
H45B H 1.0794 1.0342 0.6055 0.076 Uiso 1 1 calc R . .
H45C H 1.0472 1.0990 0.6669 0.076 Uiso 1 1 calc R . .
C46 C 0.57101(9) 0.33164(8) 0.48339(6) 0.0232(2) Uani 1 1 d . . .
H46A H 0.6268 0.3283 0.5382 0.028 Uiso 1 1 calc R . .
H46B H 0.5136 0.3539 0.4944 0.028 Uiso 1 1 calc R . .
C47 C 0.50201(10) 0.21825(9) 0.42283(7) 0.0265(2) Uani 1 1 d . . .
H47A H 0.5581 0.1947 0.4109 0.032 Uiso 1 1 calc R . .
H47B H 0.4435 0.2195 0.3684 0.032 Uiso 1 1 calc R . .
C48 C 0.43640(10) 0.13750(9) 0.45996(7) 0.0271(2) Uani 1 1 d . . .
H48A H 0.4961 0.1326 0.5120 0.032 Uiso 1 1 calc R . .
H48B H 0.3865 0.1654 0.4769 0.032 Uiso 1 1 calc R . .
C49 C 0.35714(10) 0.02452(9) 0.39976(7) 0.0302(2) Uani 1 1 d . . .
H49A H 0.4067 -0.0042 0.3831 0.036 Uiso 1 1 calc R . .
H49B H 0.2971 0.0288 0.3476 0.036 Uiso 1 1 calc R . .
C50 C 0.29282(11) -0.05340(10) 0.43937(8) 0.0339(3) Uani 1 1 d . . .
H50A H 0.3531 -0.0610 0.4895 0.041 Uiso 1 1 calc R . .
H50B H 0.2478 -0.0221 0.4595 0.041 Uiso 1 1 calc R . .
C51 C 0.20716(13) -0.16477(11) 0.37859(9) 0.0474(3) Uani 1 1 d . . .
H51A H 0.1467 -0.1582 0.3289 0.071 Uiso 1 1 calc R . .
H51B H 0.1680 -0.2102 0.4075 0.071 Uiso 1 1 calc R . .
H51C H 0.2515 -0.1978 0.3601 0.071 Uiso 1 1 calc R . .
C52 C 0.13034(9) 0.56368(8) -0.10977(7) 0.0225(2) Uani 1 1 d . . .
H52A H 0.0737 0.5619 -0.1663 0.027 Uiso 1 1 calc R . .
H52B H 0.1070 0.5894 -0.0673 0.027 Uiso 1 1 calc R . .
C53 C 0.25524(9) 0.64429(8) -0.09025(7) 0.0235(2) Uani 1 1 d . . .
H53A H 0.2759 0.6226 -0.1357 0.028 Uiso 1 1 calc R . .
H53B H 0.3131 0.6417 -0.0361 0.028 Uiso 1 1 calc R . .
C54 C 0.26726(11) 0.75984(9) -0.08325(8) 0.0314(3) Uani 1 1 d . . .
H54A H 0.2599 0.7855 -0.0318 0.038 Uiso 1 1 calc R . .
H54B H 0.2003 0.7599 -0.1331 0.038 Uiso 1 1 calc R . .
C55 C 0.38464(11) 0.83914(9) -0.07845(9) 0.0344(3) Uani 1 1 d . . .
H55A H 0.3843 0.8218 -0.1345 0.041 Uiso 1 1 calc R . .
H55B H 0.3882 0.9128 -0.0677 0.041 Uiso 1 1 calc R . .
C56 C 0.49747(11) 0.83986(9) -0.01057(8) 0.0322(3) Uani 1 1 d . . .
H56A H 0.4999 0.7694 -0.0257 0.039 Uiso 1 1 calc R . .
H56B H 0.5678 0.8964 -0.0110 0.039 Uiso 1 1 calc R . .
C57 C 0.50733(13) 0.86011(11) 0.07881(9) 0.0448(3) Uani 1 1 d . . .
H57A H 0.4440 0.7996 0.0819 0.067 Uiso 1 1 calc R . .
H57B H 0.4990 0.9270 0.0929 0.067 Uiso 1 1 calc R . .
H57C H 0.5853 0.8668 0.1193 0.067 Uiso 1 1 calc R . .
C58 C -0.01105(9) 0.37378(8) -0.12903(7) 0.0225(2) Uani 1 1 d . . .
H58A H -0.0328 0.4068 -0.0885 0.027 Uiso 1 1 calc R . .
H58B H -0.0647 0.3714 -0.1868 0.027 Uiso 1 1 calc R . .
C59 C -0.03358(9) 0.25813(9) -0.12426(7) 0.0252(2) Uani 1 1 d . . .
H59A H -0.0168 0.2231 -0.1672 0.030 Uiso 1 1 calc R . .
H59B H 0.0225 0.2600 -0.0675 0.030 Uiso 1 1 calc R . .
C60 C -0.16070(10) 0.19035(9) -0.13937(7) 0.0278(2) Uani 1 1 d . . .
H60A H -0.2168 0.1894 -0.1958 0.033 Uiso 1 1 calc R . .
H60B H -0.1771 0.2248 -0.0960 0.033 Uiso 1 1 calc R . .
C61 C -0.18388(10) 0.07443(9) -0.13583(8) 0.0290(2) Uani 1 1 d . . .
H61A H -0.1649 0.0408 -0.1780 0.035 Uiso 1 1 calc R . .
H61B H -0.1294 0.0755 -0.0788 0.035 Uiso 1 1 calc R . .
C62 C -0.31168(11) 0.00528(10) -0.15354(9) 0.0356(3) Uani 1 1 d . . .
H62A H -0.3664 0.0082 -0.2089 0.043 Uiso 1 1 calc R . .
H62B H -0.3289 0.0364 -0.1092 0.043 Uiso 1 1 calc R . .
C63 C -0.33726(12) -0.11221(10) -0.15558(9) 0.0417(3) Uani 1 1 d . . .
H63A H -0.3230 -0.1445 -0.2006 0.063 Uiso 1 1 calc R . .
H63B H -0.4207 -0.1518 -0.1669 0.063 Uiso 1 1 calc R . .
H63C H -0.2846 -0.1161 -0.1006 0.063 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5202(13) . ?
C1 C27 1.5186(14) . ?
C1 C28 1.5468(14) . ?
C1 C34 1.5448(14) . ?
C2 C3 1.3875(14) . ?
C2 C14 1.4042(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3858(14) . ?
C4 C5 1.5212(13) . ?
C4 C12 1.4042(14) . ?
C5 C6 1.5172(14) . ?
C5 C40 1.5436(14) . ?
C5 C46 1.5479(14) . ?
C6 C7 1.3874(14) . ?
C6 C11 1.4037(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.3886(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3897(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.3931(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3894(14) . ?
C11 C12 1.4739(13) . ?
C12 C13 1.3943(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.3928(13) . ?
C14 C15 1.4747(13) . ?
C15 C16 1.3930(14) . ?
C15 C27 1.4048(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.3971(13) . ?
C17 C18 1.4723(13) . ?
C17 C25 1.4037(14) . ?
C18 C19 1.3893(14) . ?
C18 C23 1.4049(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.3931(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.3909(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3906(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3882(14) . ?
C23 C24 1.5221(14) . ?
C24 C25 1.5187(13) . ?
C24 C52 1.5481(14) . ?
C24 C58 1.5409(14) . ?
C25 C26 1.3866(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.3885(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5259(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5211(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5223(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5209(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5099(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5274(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5229(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5247(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5242(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5268(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.5232(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.5261(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.5204(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5220(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5234(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5242(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5258(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5222(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.5277(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5193(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.5224(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5236(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.5272(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5254(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.5190(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.5264(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.5218(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.5237(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.5196(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.5204(17) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C28 111.77(8) . . ?
C2 C1 C34 113.19(8) . . ?
C27 C1 C2 100.97(8) . . ?
C27 C1 C28 111.04(8) . . ?
C27 C1 C34 110.29(8) . . ?
C34 C1 C28 109.38(8) . . ?
C3 C2 C1 127.97(9) . . ?
C3 C2 C14 120.73(9) . . ?
C14 C2 C1 111.25(8) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.24(9) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 127.60(9) . . ?
C3 C4 C12 121.19(9) . . ?
C12 C4 C5 111.18(9) . . ?
C4 C5 C40 111.47(8) . . ?
C4 C5 C46 112.29(8) . . ?
C6 C5 C4 101.24(8) . . ?
C6 C5 C40 111.78(8) . . ?
C6 C5 C46 112.01(8) . . ?
C40 C5 C46 108.02(8) . . ?
C7 C6 C5 128.34(9) . . ?
C7 C6 C11 120.37(9) . . ?
C11 C6 C5 111.27(8) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.09(10) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.64(9) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.66(10) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.85(9) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 C12 108.19(9) . . ?
C10 C11 C6 120.38(9) . . ?
C10 C11 C12 131.41(9) . . ?
C4 C12 C11 108.10(8) . . ?
C13 C12 C4 120.84(9) . . ?
C13 C12 C11 131.05(9) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.65(9) . . ?
C14 C13 H13 121.2 . . ?
C2 C14 C15 108.31(8) . . ?
C13 C14 C2 121.30(9) . . ?
C13 C14 C15 130.38(9) . . ?
C16 C15 C14 131.10(9) . . ?
C16 C15 C27 121.12(9) . . ?
C27 C15 C14 107.73(8) . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.43(9) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 C18 130.88(9) . . ?
C16 C17 C25 121.12(9) . . ?
C25 C17 C18 107.97(8) . . ?
C19 C18 C17 131.07(9) . . ?
C19 C18 C23 120.59(9) . . ?
C23 C18 C17 108.33(8) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.69(9) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.70(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.76(9) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.91(9) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C24 111.11(8) . . ?
C22 C23 C18 120.35(9) . . ?
C22 C23 C24 128.54(9) . . ?
C23 C24 C52 111.23(8) . . ?
C23 C24 C58 112.71(8) . . ?
C25 C24 C23 101.05(8) . . ?
C25 C24 C52 110.67(8) . . ?
C25 C24 C58 111.46(8) . . ?
C58 C24 C52 109.52(8) . . ?
C17 C25 C24 111.49(8) . . ?
C26 C25 C17 121.20(9) . . ?
C26 C25 C24 127.29(9) . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.87(9) . . ?
C27 C26 H26 121.1 . . ?
C15 C27 C1 111.66(8) . . ?
C26 C27 C1 127.07(9) . . ?
C26 C27 C15 121.21(9) . . ?
C1 C28 H28A 108.6 . . ?
C1 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C1 114.55(8) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 113.99(9) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.19(9) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.63(9) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.73(11) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 C34 H34A 108.5 . . ?
C1 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 C1 115.19(8) . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.74(9) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.51(9) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.07(9) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C37 C38 C39 112.39(10) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C40 H40A 108.1 . . ?
C5 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C41 C40 C5 116.93(8) . . ?
C41 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 111.90(9) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.59(9) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C42 C43 C44 113.06(10) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 113.95(12) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C5 C46 H46A 108.2 . . ?
C5 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C47 C46 C5 116.39(9) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.61(9) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.39(9) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 109.1 . . ?
C48 C49 H49B 109.1 . . ?
C48 C49 C50 112.60(10) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.54(11) . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 H52A 108.7 . . ?
C24 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C24 114.27(8) . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C52 C53 C54 113.14(9) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C53 C54 C55 114.23(9) . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 H54A 108.7 . . ?
C55 C54 H54B 108.7 . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C54 115.41(10) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 C55 114.34(11) . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C24 C58 H58A 108.5 . . ?
C24 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C24 115.12(8) . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 C58 113.20(9) . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C59 C60 C61 113.29(9) . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.60(9) . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C61 C62 C63 113.80(10) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.59(9) . . . . ?
C1 C2 C14 C13 176.27(9) . . . . ?
C1 C2 C14 C15 -2.74(11) . . . . ?
C1 C28 C29 C30 164.44(9) . . . . ?
C1 C34 C35 C36 -162.48(9) . . . . ?
C2 C1 C27 C15 -0.43(10) . . . . ?
C2 C1 C27 C26 176.92(10) . . . . ?
C2 C1 C28 C29 45.67(12) . . . . ?
C2 C1 C34 C35 -51.52(12) . . . . ?
C2 C3 C4 C5 178.81(9) . . . . ?
C2 C3 C4 C12 0.73(15) . . . . ?
C2 C14 C15 C16 -174.98(10) . . . . ?
C2 C14 C15 C27 2.38(11) . . . . ?
C3 C2 C14 C13 -1.65(15) . . . . ?
C3 C2 C14 C15 179.33(9) . . . . ?
C3 C4 C5 C6 -177.47(10) . . . . ?
C3 C4 C5 C40 -58.48(13) . . . . ?
C3 C4 C5 C46 62.89(13) . . . . ?
C3 C4 C12 C11 177.22(9) . . . . ?
C3 C4 C12 C13 -1.80(15) . . . . ?
C4 C5 C6 C7 178.74(10) . . . . ?
C4 C5 C6 C11 -0.08(10) . . . . ?
C4 C5 C40 C41 -54.43(12) . . . . ?
C4 C5 C46 C47 51.85(12) . . . . ?
C4 C12 C13 C14 1.10(14) . . . . ?
C5 C4 C12 C11 -1.15(11) . . . . ?
C5 C4 C12 C13 179.84(8) . . . . ?
C5 C6 C7 C8 -178.28(10) . . . . ?
C5 C6 C11 C10 178.08(9) . . . . ?
C5 C6 C11 C12 -0.59(11) . . . . ?
C5 C40 C41 C42 -177.27(9) . . . . ?
C5 C46 C47 C48 178.82(9) . . . . ?
C6 C5 C40 C41 58.07(12) . . . . ?
C6 C5 C46 C47 -61.30(12) . . . . ?
C6 C7 C8 C9 0.40(16) . . . . ?
C6 C11 C12 C4 1.07(11) . . . . ?
C6 C11 C12 C13 179.95(10) . . . . ?
C7 C6 C11 C10 -0.84(15) . . . . ?
C7 C6 C11 C12 -179.51(9) . . . . ?
C7 C8 C9 C10 -0.86(16) . . . . ?
C8 C9 C10 C11 0.45(15) . . . . ?
C9 C10 C11 C6 0.39(14) . . . . ?
C9 C10 C11 C12 178.70(10) . . . . ?
C10 C11 C12 C4 -177.40(10) . . . . ?
C10 C11 C12 C13 1.48(18) . . . . ?
C11 C6 C7 C8 0.44(15) . . . . ?
C11 C12 C13 C14 -177.66(9) . . . . ?
C12 C4 C5 C6 0.76(10) . . . . ?
C12 C4 C5 C40 119.75(9) . . . . ?
C12 C4 C5 C46 -118.88(9) . . . . ?
C12 C13 C14 C2 0.59(14) . . . . ?
C12 C13 C14 C15 179.36(9) . . . . ?
C13 C14 C15 C16 6.13(18) . . . . ?
C13 C14 C15 C27 -176.51(10) . . . . ?
C14 C2 C3 C4 0.96(14) . . . . ?
C14 C15 C16 C17 175.87(9) . . . . ?
C14 C15 C27 C1 -1.14(11) . . . . ?
C14 C15 C27 C26 -178.66(9) . . . . ?
C15 C16 C17 C18 -175.47(9) . . . . ?
C15 C16 C17 C25 2.30(14) . . . . ?
C16 C15 C27 C1 176.54(9) . . . . ?
C16 C15 C27 C26 -0.98(15) . . . . ?
C16 C17 C18 C19 -0.52(18) . . . . ?
C16 C17 C18 C23 178.14(10) . . . . ?
C16 C17 C25 C24 -179.81(8) . . . . ?
C16 C17 C25 C26 -1.28(15) . . . . ?
C17 C18 C19 C20 178.20(10) . . . . ?
C17 C18 C23 C22 -178.84(9) . . . . ?
C17 C18 C23 C24 1.33(11) . . . . ?
C17 C25 C26 C27 -0.91(14) . . . . ?
C18 C17 C25 C24 -1.58(11) . . . . ?
C18 C17 C25 C26 176.95(9) . . . . ?
C18 C19 C20 C21 0.35(15) . . . . ?
C18 C23 C24 C25 -2.12(10) . . . . ?
C18 C23 C24 C52 115.37(9) . . . . ?
C18 C23 C24 C58 -121.18(9) . . . . ?
C19 C18 C23 C22 -0.01(15) . . . . ?
C19 C18 C23 C24 -179.84(9) . . . . ?
C19 C20 C21 C22 -0.03(16) . . . . ?
C20 C21 C22 C23 -0.31(15) . . . . ?
C21 C22 C23 C18 0.33(15) . . . . ?
C21 C22 C23 C24 -179.87(10) . . . . ?
C22 C23 C24 C25 178.06(10) . . . . ?
C22 C23 C24 C52 -64.45(13) . . . . ?
C22 C23 C24 C58 59.00(13) . . . . ?
C23 C18 C19 C20 -0.33(14) . . . . ?
C23 C24 C25 C17 2.23(10) . . . . ?
C23 C24 C25 C26 -176.19(10) . . . . ?
C23 C24 C52 C53 -55.32(11) . . . . ?
C23 C24 C58 C59 59.95(12) . . . . ?
C24 C25 C26 C27 177.36(9) . . . . ?
C24 C52 C53 C54 -174.91(9) . . . . ?
C24 C58 C59 C60 176.90(9) . . . . ?
C25 C17 C18 C19 -178.51(10) . . . . ?
C25 C17 C18 C23 0.15(11) . . . . ?
C25 C24 C52 C53 56.17(11) . . . . ?
C25 C24 C58 C59 -52.86(12) . . . . ?
C25 C26 C27 C1 -175.10(9) . . . . ?
C25 C26 C27 C15 2.02(14) . . . . ?
C27 C1 C2 C3 179.69(10) . . . . ?
C27 C1 C2 C14 1.96(10) . . . . ?
C27 C1 C28 C29 -66.24(11) . . . . ?
C27 C1 C34 C35 60.76(11) . . . . ?
C27 C15 C16 C17 -1.19(14) . . . . ?
C28 C1 C2 C3 61.58(13) . . . . ?
C28 C1 C2 C14 -116.15(9) . . . . ?
C28 C1 C27 C15 118.21(9) . . . . ?
C28 C1 C27 C26 -64.44(13) . . . . ?
C28 C1 C34 C35 -176.85(8) . . . . ?
C28 C29 C30 C31 171.65(9) . . . . ?
C29 C30 C31 C32 170.92(10) . . . . ?
C30 C31 C32 C33 178.19(12) . . . . ?
C34 C1 C2 C3 -62.45(13) . . . . ?
C34 C1 C2 C14 119.81(9) . . . . ?
C34 C1 C27 C15 -120.38(9) . . . . ?
C34 C1 C27 C26 56.96(13) . . . . ?
C34 C1 C28 C29 171.82(8) . . . . ?
C34 C35 C36 C37 -173.12(9) . . . . ?
C35 C36 C37 C38 -178.45(10) . . . . ?
C36 C37 C38 C39 -174.72(11) . . . . ?
C40 C5 C6 C7 59.97(13) . . . . ?
C40 C5 C6 C11 -118.85(9) . . . . ?
C40 C5 C46 C47 175.17(9) . . . . ?
C40 C41 C42 C43 -177.58(9) . . . . ?
C41 C42 C43 C44 -177.46(10) . . . . ?
C42 C43 C44 C45 -178.35(11) . . . . ?
C46 C5 C6 C7 -61.43(13) . . . . ?
C46 C5 C6 C11 119.76(9) . . . . ?
C46 C5 C40 C41 -178.25(8) . . . . ?
C46 C47 C48 C49 175.08(9) . . . . ?
C47 C48 C49 C50 -179.73(10) . . . . ?
C48 C49 C50 C51 176.35(11) . . . . ?
C52 C24 C25 C17 -115.68(9) . . . . ?
C52 C24 C25 C26 65.90(13) . . . . ?
C52 C24 C58 C59 -175.66(8) . . . . ?
C52 C53 C54 C55 -170.35(10) . . . . ?
C53 C54 C55 C56 -52.07(15) . . . . ?
C54 C55 C56 C57 -55.41(14) . . . . ?
C58 C24 C25 C17 122.18(9) . . . . ?
C58 C24 C25 C26 -56.23(13) . . . . ?
C58 C24 C52 C53 179.44(8) . . . . ?
C58 C59 C60 C61 179.22(9) . . . . ?
C59 C60 C61 C62 -178.23(10) . . . . ?
C60 C61 C62 C63 176.36(11) . . . . ?
####################################################################### 
# 
# 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_raj23b
_database_code_depnum_ccdc_archive 'CCDC 1998631'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2012-09-07
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '1(C82 H118)'
_chemical_formula_sum            'C82 H118'
_chemical_formula_weight         1103.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H14 (C6 H13)8'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   21.7527(4)
_cell_length_b                   24.8207(5)
_cell_length_c                   30.1055(6)
_cell_angle_alpha                100.1552(16)
_cell_angle_beta                 108.8806(17)
_cell_angle_gamma                103.9219(16)
_cell_volume                     14345.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    42852
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8481
_cell_measurement_theta_min      3.3950
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124973
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.01
_diffrn_reflns_theta_min         3.40
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487   37.0000   90.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega -122.00    6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487    0.0000  -90.0000 128

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   28.00   80.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487 -125.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   90.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   29.00   89.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega   29.00  136.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -77.0000  -90.0000 107

#__ type_ start__ end____ width___ exp.time_
 10 omega   90.00  120.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   77.00  176.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  145.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   45.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   78.00  115.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   84.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00  108.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000 -120.0000 59

#__ type_ start__ end____ width___ exp.time_
 16 omega   27.00  109.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega  121.00  153.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378   30.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   29.00   90.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
 19 omega  135.00  170.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  125.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 20 omega   23.00  107.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 21 omega -115.00  -11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -57.0000 -120.0000 104

#__ type_ start__ end____ width___ exp.time_
 22 omega -117.00  -14.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6487  -37.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 23 omega    7.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.6487   77.0000   60.0000 77
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0281682000
_diffrn_orient_matrix_UB_12      -0.0496477000
_diffrn_orient_matrix_UB_13      0.0196676000
_diffrn_orient_matrix_UB_21      -0.0243178000
_diffrn_orient_matrix_UB_22      0.0404235000
_diffrn_orient_matrix_UB_23      0.0304786000
_diffrn_orient_matrix_UB_31      -0.0696767000
_diffrn_orient_matrix_UB_32      -0.0181472000
_diffrn_orient_matrix_UB_33      -0.0430316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_number_gt                44272
_reflns_number_total             56399
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3015
_refine_ls_number_reflns         56399
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1069P)²+11.2474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2096
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.86226(9) 0.58401(8) 0.31629(7) 0.0221(4) Uani 1 1 d . . .
H1A H 0.8261 0.5720 0.2850 0.026 Uiso 1 1 calc R . .
C2A C 0.92333(9) 0.62661(8) 0.32639(7) 0.0209(4) Uani 1 1 d . . .
C3A C 0.94073(9) 0.66275(8) 0.29369(7) 0.0221(4) Uani 1 1 d . . .
C4A C 1.01092(10) 0.70461(8) 0.32793(7) 0.0222(4) Uani 1 1 d . . .
C5A C 1.05199(10) 0.74961(8) 0.31852(7) 0.0242(4) Uani 1 1 d . . .
H5A H 1.0382 0.7569 0.2874 0.029 Uiso 1 1 calc R . .
C6A C 1.11386(10) 0.78370(8) 0.35585(7) 0.0230(4) Uani 1 1 d . . .
C7A C 1.16641(10) 0.83561(8) 0.35466(7) 0.0236(4) Uani 1 1 d . . .
C8A C 1.21931(10) 0.85389(8) 0.40662(7) 0.0232(4) Uani 1 1 d . . .
C9A C 1.27869(10) 0.90112(8) 0.42849(7) 0.0256(4) Uani 1 1 d . . .
H9A H 1.2924 0.9255 0.4100 0.031 Uiso 1 1 calc R . .
C10A C 1.31770(10) 0.91217(9) 0.47782(8) 0.0291(4) Uani 1 1 d . . .
H10A H 1.3584 0.9445 0.4932 0.035 Uiso 1 1 calc R . .
C11A C 1.29781(10) 0.87644(9) 0.50490(8) 0.0303(4) Uani 1 1 d . . .
H11A H 1.3248 0.8848 0.5387 0.036 Uiso 1 1 calc R . .
C12A C 1.23883(10) 0.82859(9) 0.48310(7) 0.0267(4) Uani 1 1 d . . .
H12A H 1.2256 0.8040 0.5016 0.032 Uiso 1 1 calc R . .
C13A C 1.19963(9) 0.81738(8) 0.43376(7) 0.0228(4) Uani 1 1 d . . .
C14A C 1.13421(9) 0.77269(8) 0.40172(7) 0.0216(4) Uani 1 1 d . . .
C15A C 1.09388(9) 0.72668(8) 0.41107(7) 0.0213(4) Uani 1 1 d . . .
H15A H 1.1083 0.7187 0.4418 0.026 Uiso 1 1 calc R . .
C16A C 1.03157(9) 0.69288(8) 0.37356(7) 0.0211(4) Uani 1 1 d . . .
C17A C 0.97671(9) 0.64445(8) 0.37271(7) 0.0202(3) Uani 1 1 d . . .
C18A C 0.97097(9) 0.61863(8) 0.40942(7) 0.0203(3) Uani 1 1 d . . .
H18A H 1.0076 0.6299 0.4404 0.024 Uiso 1 1 calc R . .
C19A C 0.90962(9) 0.57584(8) 0.39902(6) 0.0195(3) Uani 1 1 d . . .
C20A C 0.88632(9) 0.54274(8) 0.42986(6) 0.0196(3) Uani 1 1 d . . .
C21A C 0.92123(9) 0.54035(8) 0.47685(6) 0.0208(4) Uani 1 1 d . . .
H21A H 0.9676 0.5635 0.4952 0.025 Uiso 1 1 calc R . .
C22A C 0.88531(9) 0.50252(8) 0.49603(7) 0.0210(4) Uani 1 1 d . . .
C23A C 0.90827(10) 0.48887(8) 0.54307(7) 0.0226(4) Uani 1 1 d . . .
C24A C 0.97003(10) 0.51294(9) 0.58346(7) 0.0250(4) Uani 1 1 d . . .
H24A H 1.0065 0.5428 0.5831 0.030 Uiso 1 1 calc R . .
C25A C 0.97717(11) 0.49236(10) 0.62418(7) 0.0302(4) Uani 1 1 d . . .
H25A H 1.0188 0.5085 0.6521 0.036 Uiso 1 1 calc R . .
C26A C 0.92384(12) 0.44829(10) 0.62447(8) 0.0316(4) Uani 1 1 d . . .
H26A H 0.9296 0.4347 0.6526 0.038 Uiso 1 1 calc R . .
C27A C 0.86241(11) 0.42401(9) 0.58406(8) 0.0295(4) Uani 1 1 d . . .
H27A H 0.8265 0.3936 0.5843 0.035 Uiso 1 1 calc R . .
C28A C 0.85432(10) 0.44477(8) 0.54346(7) 0.0249(4) Uani 1 1 d . . .
C29A C 0.79097(10) 0.42807(8) 0.49671(7) 0.0252(4) Uani 1 1 d . . .
C30A C 0.81640(10) 0.46838(8) 0.46915(7) 0.0222(4) Uani 1 1 d . . .
C31A C 0.78172(10) 0.47166(8) 0.42245(7) 0.0230(4) Uani 1 1 d . . .
H31A H 0.7350 0.4492 0.4043 0.028 Uiso 1 1 calc R . .
C32A C 0.81738(9) 0.50876(8) 0.40319(7) 0.0212(4) Uani 1 1 d . . .
C33A C 0.79074(9) 0.51912(8) 0.35324(7) 0.0221(4) Uani 1 1 d . . .
C34A C 0.85538(9) 0.55937(8) 0.35306(7) 0.0208(4) Uani 1 1 d . . .
C35A C 0.88780(10) 0.69435(8) 0.27714(7) 0.0257(4) Uani 1 1 d . . .
H35E H 0.9008 0.7170 0.2558 0.031 Uiso 1 1 calc R . .
H35F H 0.8425 0.6650 0.2572 0.031 Uiso 1 1 calc R . .
C36A C 0.88049(11) 0.73470(9) 0.31811(8) 0.0318(4) Uani 1 1 d . . .
H36E H 0.8738 0.7137 0.3421 0.038 Uiso 1 1 calc R . .
H36F H 0.9235 0.7676 0.3351 0.038 Uiso 1 1 calc R . .
C37A C 0.82104(11) 0.75781(10) 0.30016(9) 0.0353(5) Uani 1 1 d . . .
H37I H 0.7777 0.7251 0.2857 0.042 Uiso 1 1 calc R . .
H37J H 0.8257 0.7758 0.2741 0.042 Uiso 1 1 calc R . .
C38A C 0.81677(13) 0.80201(10) 0.34009(9) 0.0395(5) Uani 1 1 d . . .
H38I H 0.8173 0.7855 0.3678 0.047 Uiso 1 1 calc R . .
H38J H 0.8579 0.8366 0.3521 0.047 Uiso 1 1 calc R . .
C39A C 0.75334(14) 0.82051(13) 0.32358(12) 0.0549(7) Uani 1 1 d . . .
H39I H 0.7121 0.7868 0.3146 0.066 Uiso 1 1 calc R . .
H39J H 0.7505 0.8339 0.2941 0.066 Uiso 1 1 calc R . .
C40A C 0.75359(16) 0.86872(14) 0.36291(13) 0.0654(9) Uani 1 1 d . . .
H40M H 0.7553 0.8554 0.3919 0.098 Uiso 1 1 calc R . .
H40N H 0.7118 0.8792 0.3505 0.098 Uiso 1 1 calc R . .
H40O H 0.7938 0.9025 0.3716 0.098 Uiso 1 1 calc R . .
C41A C 0.94472(10) 0.62664(8) 0.24802(7) 0.0249(4) Uani 1 1 d . . .
H41E H 0.8986 0.5988 0.2274 0.030 Uiso 1 1 calc R . .
H41F H 0.9574 0.6528 0.2288 0.030 Uiso 1 1 calc R . .
C42A C 0.99577(11) 0.59343(9) 0.25904(7) 0.0289(4) Uani 1 1 d . . .
H42E H 1.0404 0.6203 0.2835 0.035 Uiso 1 1 calc R . .
H42F H 0.9793 0.5632 0.2738 0.035 Uiso 1 1 calc R . .
C43A C 1.00665(12) 0.56532(11) 0.21459(8) 0.0375(5) Uani 1 1 d . . .
H43E H 1.0214 0.5953 0.1990 0.045 Uiso 1 1 calc R . .
H43F H 0.9626 0.5371 0.1907 0.045 Uiso 1 1 calc R . .
C44A C 1.06015(13) 0.53446(11) 0.22693(9) 0.0419(5) Uani 1 1 d . . .
H44E H 1.1047 0.5631 0.2498 0.050 Uiso 1 1 calc R . .
H44F H 1.0464 0.5058 0.2439 0.050 Uiso 1 1 calc R . .
C45A C 1.06947(15) 0.50397(13) 0.18270(11) 0.0526(7) Uani 1 1 d . . .
H45E H 1.0836 0.5326 0.1659 0.063 Uiso 1 1 calc R . .
H45F H 1.0249 0.4755 0.1598 0.063 Uiso 1 1 calc R . .
C46A C 1.12286(16) 0.47286(14) 0.19550(13) 0.0617(8) Uani 1 1 d . . .
H46G H 1.1673 0.5009 0.2177 0.093 Uiso 1 1 calc R . .
H46H H 1.1270 0.4541 0.1656 0.093 Uiso 1 1 calc R . .
H46I H 1.1085 0.4437 0.2114 0.093 Uiso 1 1 calc R . .
C47A C 1.13548(10) 0.88436(9) 0.34472(8) 0.0277(4) Uani 1 1 d . . .
H47G H 1.1727 0.9191 0.3486 0.033 Uiso 1 1 calc R . .
H47H H 1.1024 0.8720 0.3104 0.033 Uiso 1 1 calc R . .
C48A C 1.09912(11) 0.90047(9) 0.37835(8) 0.0312(4) Uani 1 1 d . . .
H48G H 1.0558 0.8687 0.3691 0.037 Uiso 1 1 calc R . .
H48H H 1.1284 0.9039 0.4123 0.037 Uiso 1 1 calc R . .
C49A C 1.08274(12) 0.95644(9) 0.37686(8) 0.0331(5) Uani 1 1 d . . .
H49G H 1.1255 0.9879 0.3844 0.040 Uiso 1 1 calc R . .
H49H H 1.0510 0.9523 0.3434 0.040 Uiso 1 1 calc R . .
C50A C 1.05039(14) 0.97282(11) 0.41273(10) 0.0430(6) Uani 1 1 d . . .
H50G H 1.0791 0.9717 0.4454 0.052 Uiso 1 1 calc R . .
H50H H 1.0047 0.9439 0.4025 0.052 Uiso 1 1 calc R . .
C51A C 1.04237(18) 1.03279(13) 0.41635(12) 0.0577(8) Uani 1 1 d . . .
H51G H 1.0883 1.0621 0.4287 0.069 Uiso 1 1 calc R . .
H51H H 1.0162 1.0348 0.3833 0.069 Uiso 1 1 calc R . .
C52A C 1.0059(3) 1.04708(19) 0.44987(19) 0.1047(17) Uani 1 1 d . . .
H52J H 0.9599 1.0188 0.4374 0.157 Uiso 1 1 calc R . .
H52K H 1.0021 1.0858 0.4511 0.157 Uiso 1 1 calc R . .
H52L H 1.0320 1.0459 0.4828 0.157 Uiso 1 1 calc R . .
C53A C 1.19579(11) 0.81816(9) 0.31626(8) 0.0289(4) Uani 1 1 d . . .
H53E H 1.1584 0.8051 0.2835 0.035 Uiso 1 1 calc R . .
H53F H 1.2306 0.8528 0.3172 0.035 Uiso 1 1 calc R . .
C54A C 1.22834(12) 0.77094(10) 0.32271(9) 0.0353(5) Uani 1 1 d . . .
H54G H 1.1983 0.7399 0.3300 0.042 Uiso 1 1 calc R . .
H54H H 1.2728 0.7870 0.3510 0.042 Uiso 1 1 calc R . .
C55A C 1.24024(13) 0.74514(10) 0.27731(9) 0.0367(5) Uani 1 1 d . . .
H55G H 1.1962 0.7310 0.2487 0.044 Uiso 1 1 calc R . .
H55H H 1.2723 0.7758 0.2711 0.044 Uiso 1 1 calc R . .
C56A C 1.26909(14) 0.69600(11) 0.28256(10) 0.0428(6) Uani 1 1 d . . .
H56G H 1.2371 0.6658 0.2893 0.051 Uiso 1 1 calc R . .
H56H H 1.3132 0.7105 0.3111 0.051 Uiso 1 1 calc R . .
C57A C 1.28115(15) 0.66857(11) 0.23779(10) 0.0470(6) Uani 1 1 d . . .
H57G H 1.3138 0.6987 0.2316 0.056 Uiso 1 1 calc R . .
H57H H 1.3030 0.6389 0.2455 0.056 Uiso 1 1 calc R . .
C58A C 1.21785(17) 0.64099(14) 0.19180(12) 0.0613(8) Uani 1 1 d . . .
H58J H 1.1856 0.6102 0.1971 0.092 Uiso 1 1 calc R . .
H58K H 1.2304 0.6247 0.1652 0.092 Uiso 1 1 calc R . .
H58L H 1.1963 0.6701 0.1832 0.092 Uiso 1 1 calc R . .
C59A C 0.73117(10) 0.43886(9) 0.51036(7) 0.0276(4) Uani 1 1 d . . .
H59E H 0.7195 0.4114 0.5289 0.033 Uiso 1 1 calc R . .
H59F H 0.7482 0.4783 0.5328 0.033 Uiso 1 1 calc R . .
C60A C 0.66498(11) 0.43337(9) 0.46882(8) 0.0300(4) Uani 1 1 d . . .
H60E H 0.6729 0.4667 0.4552 0.036 Uiso 1 1 calc R . .
H60F H 0.6524 0.3978 0.4425 0.036 Uiso 1 1 calc R . .
C61A C 0.60590(11) 0.43117(11) 0.48576(8) 0.0356(5) Uani 1 1 d . . .
H61E H 0.6217 0.4627 0.5161 0.043 Uiso 1 1 calc R . .
H61F H 0.5925 0.3941 0.4936 0.043 Uiso 1 1 calc R . .
C62A C 0.54330(11) 0.43689(10) 0.44788(9) 0.0364(5) Uani 1 1 d . . .
H62E H 0.5547 0.4766 0.4443 0.044 Uiso 1 1 calc R . .
H62F H 0.5328 0.4099 0.4160 0.044 Uiso 1 1 calc R . .
C63A C 0.47956(13) 0.42467(12) 0.46000(10) 0.0458(6) Uani 1 1 d . . .
H63E H 0.4914 0.4479 0.4937 0.055 Uiso 1 1 calc R . .
H63F H 0.4640 0.3834 0.4590 0.055 Uiso 1 1 calc R . .
C64A C 0.42101(13) 0.43853(14) 0.42489(11) 0.0531(7) Uani 1 1 d . . .
H64G H 0.4357 0.4796 0.4263 0.080 Uiso 1 1 calc R . .
H64H H 0.3813 0.4299 0.4342 0.080 Uiso 1 1 calc R . .
H64I H 0.4084 0.4151 0.3916 0.080 Uiso 1 1 calc R . .
C65A C 0.77002(11) 0.36422(9) 0.46767(8) 0.0304(4) Uani 1 1 d . . .
H65E H 0.7518 0.3395 0.4860 0.037 Uiso 1 1 calc R . .
H65F H 0.7322 0.3573 0.4361 0.037 Uiso 1 1 calc R . .
C66A C 0.82626(12) 0.34490(9) 0.45746(8) 0.0334(5) Uani 1 1 d . . .
H66E H 0.8614 0.3460 0.4886 0.040 Uiso 1 1 calc R . .
H66F H 0.8487 0.3719 0.4425 0.040 Uiso 1 1 calc R . .
C67A C 0.79765(13) 0.28375(10) 0.42318(9) 0.0392(5) Uani 1 1 d . . .
H67E H 0.7681 0.2585 0.4354 0.047 Uiso 1 1 calc R . .
H67F H 0.7685 0.2844 0.3905 0.047 Uiso 1 1 calc R . .
C68A C 0.85187(14) 0.25785(11) 0.41814(10) 0.0486(6) Uani 1 1 d . . .
H68E H 0.8795 0.2552 0.4506 0.058 Uiso 1 1 calc R . .
H68F H 0.8829 0.2841 0.4076 0.058 Uiso 1 1 calc R . .
C69A C 0.82309(16) 0.19812(12) 0.38195(12) 0.0573(7) Uani 1 1 d . . .
H69E H 0.7903 0.1723 0.3915 0.069 Uiso 1 1 calc R . .
H69F H 0.7976 0.2010 0.3491 0.069 Uiso 1 1 calc R . .
C70A C 0.8783(2) 0.17177(15) 0.37953(16) 0.0799(11) Uani 1 1 d . . .
H70G H 0.9105 0.1968 0.3695 0.120 Uiso 1 1 calc R . .
H70H H 0.8572 0.1336 0.3557 0.120 Uiso 1 1 calc R . .
H70I H 0.9030 0.1679 0.4118 0.120 Uiso 1 1 calc R . .
C71A C 0.73791(10) 0.55212(9) 0.35110(7) 0.0273(4) Uani 1 1 d . . .
H71E H 0.7230 0.5602 0.3189 0.033 Uiso 1 1 calc R . .
H71F H 0.6971 0.5268 0.3536 0.033 Uiso 1 1 calc R . .
C72A C 0.76506(11) 0.60878(9) 0.39099(8) 0.0304(4) Uani 1 1 d . . .
H72E H 0.7743 0.6001 0.4229 0.036 Uiso 1 1 calc R . .
H72F H 0.8093 0.6318 0.3913 0.036 Uiso 1 1 calc R . .
C73A C 0.71791(12) 0.64558(10) 0.38607(9) 0.0368(5) Uani 1 1 d . . .
H73E H 0.7082 0.6546 0.3543 0.044 Uiso 1 1 calc R . .
H73F H 0.6739 0.6236 0.3867 0.044 Uiso 1 1 calc R . .
C74A C 0.74994(14) 0.70140(11) 0.42703(10) 0.0428(6) Uani 1 1 d . . .
H74E H 0.7940 0.7228 0.4261 0.051 Uiso 1 1 calc R . .
H74F H 0.7603 0.6917 0.4586 0.051 Uiso 1 1 calc R . .
C75A C 0.70610(19) 0.74089(14) 0.42529(14) 0.0651(9) Uani 1 1 d . . .
H75E H 0.6970 0.7521 0.3944 0.078 Uiso 1 1 calc R . .
H75F H 0.6615 0.7196 0.4256 0.078 Uiso 1 1 calc R . .
C76A C 0.7401(3) 0.79475(16) 0.46780(16) 0.0943(15) Uani 1 1 d . . .
H76G H 0.7483 0.7839 0.4985 0.141 Uiso 1 1 calc R . .
H76H H 0.7101 0.8189 0.4652 0.141 Uiso 1 1 calc R . .
H76I H 0.7838 0.8164 0.4674 0.141 Uiso 1 1 calc R . .
C77A C 0.75711(11) 0.46357(8) 0.31069(7) 0.0286(4) Uani 1 1 d . . .
H77E H 0.7194 0.4382 0.3164 0.034 Uiso 1 1 calc R . .
H77F H 0.7361 0.4742 0.2805 0.034 Uiso 1 1 calc R . .
C78A C 0.80195(12) 0.42855(10) 0.30137(8) 0.0367(5) Uani 1 1 d . . .
H78E H 0.7753 0.3983 0.2699 0.044 Uiso 1 1 calc R . .
H78F H 0.8414 0.4543 0.2976 0.044 Uiso 1 1 calc R . .
C79A C 0.82903(13) 0.40006(11) 0.33977(9) 0.0417(5) Uani 1 1 d . . .
H79E H 0.7907 0.3795 0.3478 0.050 Uiso 1 1 calc R . .
H79F H 0.8627 0.4302 0.3697 0.050 Uiso 1 1 calc R . .
C80A C 0.86367(14) 0.35679(12) 0.32451(10) 0.0472(6) Uani 1 1 d . . .
H80E H 0.8968 0.3757 0.3114 0.057 Uiso 1 1 calc R . .
H80F H 0.8898 0.3471 0.3539 0.057 Uiso 1 1 calc R . .
C81A C 0.81502(15) 0.30222(12) 0.28712(12) 0.0563(7) Uani 1 1 d . . .
H81E H 0.7904 0.3118 0.2572 0.068 Uiso 1 1 calc R . .
H81F H 0.7805 0.2843 0.2995 0.068 Uiso 1 1 calc R . .
C82A C 0.84872(17) 0.25826(13) 0.27366(13) 0.0625(8) Uani 1 1 d . . .
H82G H 0.8818 0.2750 0.2602 0.094 Uiso 1 1 calc R . .
H82H H 0.8136 0.2237 0.2492 0.094 Uiso 1 1 calc R . .
H82I H 0.8724 0.2478 0.3029 0.094 Uiso 1 1 calc R . .
C1B C 0.02611(10) 0.10778(8) 0.17632(7) 0.0237(4) Uani 1 1 d . . .
H1B H -0.0202 0.0992 0.1550 0.028 Uiso 1 1 calc R . .
C2B C 0.06654(10) 0.07626(8) 0.16568(7) 0.0222(4) Uani 1 1 d . . .
C3B C 0.04484(9) 0.02627(8) 0.12111(6) 0.0213(4) Uani 1 1 d . . .
C4B C 0.11125(9) 0.01191(8) 0.12975(6) 0.0208(4) Uani 1 1 d . . .
C5B C 0.12106(10) -0.03364(8) 0.10182(7) 0.0223(4) Uani 1 1 d . . .
H5B H 0.0856 -0.0579 0.0719 0.027 Uiso 1 1 calc R . .
C6B C 0.18391(10) -0.04278(8) 0.11869(7) 0.0219(4) Uani 1 1 d . . .
C7B C 0.20361(10) -0.09385(8) 0.09837(7) 0.0240(4) Uani 1 1 d . . .
C8B C 0.27893(10) -0.07608(8) 0.13175(7) 0.0239(4) Uani 1 1 d . . .
C9B C 0.32675(11) -0.10363(9) 0.12941(7) 0.0275(4) Uani 1 1 d . . .
H9B H 0.3145 -0.1375 0.1038 0.033 Uiso 1 1 calc R . .
C10B C 0.39276(11) -0.08102(9) 0.16507(8) 0.0295(4) Uani 1 1 d . . .
H10B H 0.4261 -0.0991 0.1634 0.035 Uiso 1 1 calc R . .
C11B C 0.41040(10) -0.03212(9) 0.20313(8) 0.0294(4) Uani 1 1 d . . .
H11B H 0.4555 -0.0176 0.2276 0.035 Uiso 1 1 calc R . .
C12B C 0.36285(10) -0.00415(9) 0.20579(7) 0.0273(4) Uani 1 1 d . . .
H12B H 0.3751 0.0293 0.2318 0.033 Uiso 1 1 calc R . .
C13B C 0.29720(10) -0.02608(8) 0.16970(7) 0.0235(4) Uani 1 1 d . . .
C14B C 0.23713(9) -0.00576(8) 0.16226(7) 0.0219(4) Uani 1 1 d . . .
C15B C 0.22746(10) 0.03989(8) 0.19062(7) 0.0221(4) Uani 1 1 d . . .
H15B H 0.2633 0.0646 0.2201 0.027 Uiso 1 1 calc R . .
C16B C 0.16352(9) 0.04805(8) 0.17427(6) 0.0206(4) Uani 1 1 d . . .
C17B C 0.13526(9) 0.08890(8) 0.19648(6) 0.0205(3) Uani 1 1 d . . .
C18B C 0.16459(9) 0.13287(8) 0.24038(6) 0.0209(4) Uani 1 1 d . . .
H18B H 0.2108 0.1413 0.2618 0.025 Uiso 1 1 calc R . .
C19B C 0.12322(10) 0.16390(8) 0.25149(7) 0.0218(4) Uani 1 1 d . . .
C20B C 0.13731(10) 0.21109(8) 0.29438(7) 0.0218(4) Uani 1 1 d . . .
C21B C 0.19505(10) 0.23712(8) 0.33764(7) 0.0224(4) Uani 1 1 d . . .
H21B H 0.2342 0.2246 0.3437 0.027 Uiso 1 1 calc R . .
C22B C 0.19332(10) 0.28228(8) 0.37169(7) 0.0222(4) Uani 1 1 d . . .
C23B C 0.24468(10) 0.31823(8) 0.41985(7) 0.0232(4) Uani 1 1 d . . .
C24B C 0.30854(10) 0.31575(9) 0.44742(7) 0.0265(4) Uani 1 1 d . . .
H24B H 0.3261 0.2874 0.4353 0.032 Uiso 1 1 calc R . .
C25B C 0.34631(11) 0.35558(9) 0.49304(7) 0.0296(4) Uani 1 1 d . . .
H25B H 0.3899 0.3542 0.5123 0.036 Uiso 1 1 calc R . .
C26B C 0.32110(11) 0.39740(9) 0.51080(7) 0.0293(4) Uani 1 1 d . . .
H26B H 0.3478 0.4245 0.5418 0.035 Uiso 1 1 calc R . .
C27B C 0.25710(11) 0.39982(8) 0.48345(7) 0.0263(4) Uani 1 1 d . . .
H27B H 0.2398 0.4283 0.4956 0.032 Uiso 1 1 calc R . .
C28B C 0.21886(10) 0.35990(8) 0.43810(7) 0.0233(4) Uani 1 1 d . . .
C29B C 0.14755(10) 0.35330(8) 0.40272(7) 0.0235(4) Uani 1 1 d . . .
C30B C 0.13547(10) 0.30142(8) 0.36211(7) 0.0228(4) Uani 1 1 d . . .
C31B C 0.07785(10) 0.27465(8) 0.31962(7) 0.0242(4) Uani 1 1 d . . .
H31B H 0.0387 0.2871 0.3136 0.029 Uiso 1 1 calc R . .
C32B C 0.07878(10) 0.22912(8) 0.28606(7) 0.0226(4) Uani 1 1 d . . .
C33B C 0.02247(10) 0.19415(8) 0.23683(7) 0.0241(4) Uani 1 1 d . . .
C34B C 0.05550(10) 0.15235(8) 0.21918(7) 0.0232(4) Uani 1 1 d . . .
C35B C -0.01180(10) -0.02582(8) 0.12045(7) 0.0236(4) Uani 1 1 d . . .
H35C H -0.0530 -0.0142 0.1181 0.028 Uiso 1 1 calc R . .
H35D H -0.0245 -0.0575 0.0908 0.028 Uiso 1 1 calc R . .
C36B C 0.00836(11) -0.04884(10) 0.16498(8) 0.0338(5) Uani 1 1 d . . .
H36C H 0.0492 -0.0609 0.1670 0.041 Uiso 1 1 calc R . .
H36D H 0.0218 -0.0169 0.1946 0.041 Uiso 1 1 calc R . .
C37B C -0.04670(11) -0.09919(10) 0.16531(8) 0.0319(4) Uani 1 1 d . . .
H37G H -0.0602 -0.1314 0.1359 0.038 Uiso 1 1 calc R . .
H37H H -0.0876 -0.0874 0.1636 0.038 Uiso 1 1 calc R . .
C38B C -0.02359(13) -0.12027(11) 0.21052(8) 0.0397(5) Uani 1 1 d . . .
H38G H -0.0094 -0.0876 0.2398 0.048 Uiso 1 1 calc R . .
H38H H 0.0172 -0.1321 0.2119 0.048 Uiso 1 1 calc R . .
C39B C -0.07798(14) -0.17098(12) 0.21278(9) 0.0463(6) Uani 1 1 d . . .
H39G H -0.0608 -0.1777 0.2454 0.056 Uiso 1 1 calc R . .
H39H H -0.1199 -0.1601 0.2093 0.056 Uiso 1 1 calc R . .
C40B C -0.09683(19) -0.22636(13) 0.17443(11) 0.0646(9) Uani 1 1 d . . .
H40J H -0.1150 -0.2205 0.1420 0.097 Uiso 1 1 calc R . .
H40K H -0.1318 -0.2565 0.1781 0.097 Uiso 1 1 calc R . .
H40L H -0.0560 -0.2383 0.1781 0.097 Uiso 1 1 calc R . .
C41B C 0.01978(10) 0.04479(8) 0.07379(7) 0.0233(4) Uani 1 1 d . . .
H41C H 0.0148 0.0138 0.0460 0.028 Uiso 1 1 calc R . .
H41D H -0.0262 0.0485 0.0684 0.028 Uiso 1 1 calc R . .
C42B C 0.06658(10) 0.10153(8) 0.07360(7) 0.0253(4) Uani 1 1 d . . .
H42C H 0.0711 0.1329 0.1010 0.030 Uiso 1 1 calc R . .
H42D H 0.1128 0.0982 0.0790 0.030 Uiso 1 1 calc R . .
C43B C 0.03990(10) 0.11746(8) 0.02597(7) 0.0266(4) Uani 1 1 d . . .
H43C H -0.0070 0.1193 0.0200 0.032 Uiso 1 1 calc R . .
H43D H 0.0367 0.0865 -0.0012 0.032 Uiso 1 1 calc R . .
C44B C 0.08449(11) 0.17488(8) 0.02549(7) 0.0282(4) Uani 1 1 d . . .
H44C H 0.0842 0.2063 0.0507 0.034 Uiso 1 1 calc R . .
H44D H 0.1323 0.1744 0.0344 0.034 Uiso 1 1 calc R . .
C45B C 0.06142(12) 0.18814(9) -0.02350(8) 0.0351(5) Uani 1 1 d . . .
H45C H 0.0630 0.1574 -0.0486 0.042 Uiso 1 1 calc R . .
H45D H 0.0133 0.1879 -0.0329 0.042 Uiso 1 1 calc R . .
C46B C 0.10564(14) 0.24616(11) -0.02252(10) 0.0459(6) Uani 1 1 d . . .
H46D H 0.0975 0.2482 -0.0561 0.069 Uiso 1 1 calc R . .
H46E H 0.1541 0.2506 -0.0054 0.069 Uiso 1 1 calc R . .
H46F H 0.0939 0.2771 -0.0054 0.069 Uiso 1 1 calc R . .
C47B C 0.16248(10) -0.14970(8) 0.10583(7) 0.0268(4) Uani 1 1 d . . .
H47E H 0.1144 -0.1615 0.0824 0.032 Uiso 1 1 calc R . .
H47F H 0.1814 -0.1808 0.0975 0.032 Uiso 1 1 calc R . .
C48B C 0.16237(11) -0.14532(9) 0.15704(7) 0.0301(4) Uani 1 1 d . . .
H48E H 0.2094 -0.1237 0.1812 0.036 Uiso 1 1 calc R . .
H48F H 0.1322 -0.1227 0.1620 0.036 Uiso 1 1 calc R . .
C49B C 0.13865(14) -0.20311(12) 0.16710(10) 0.0475(6) Uani 1 1 d . . .
H49E H 0.1717 -0.2239 0.1653 0.057 Uiso 1 1 calc R . .
H49F H 0.1405 -0.1956 0.2010 0.057 Uiso 1 1 calc R . .
C50B C 0.06814(15) -0.24203(13) 0.13363(10) 0.0538(7) Uani 1 1 d . . .
H50E H 0.0670 -0.2515 0.1000 0.065 Uiso 1 1 calc R . .
H50F H 0.0353 -0.2206 0.1340 0.065 Uiso 1 1 calc R . .
C51B C 0.04393(15) -0.29784(12) 0.14587(12) 0.0565(7) Uani 1 1 d . . .
H51E H 0.0772 -0.3189 0.1459 0.068 Uiso 1 1 calc R . .
H51F H 0.0449 -0.2881 0.1795 0.068 Uiso 1 1 calc R . .
C52B C -0.02516(19) -0.33724(16) 0.11314(14) 0.0800(11) Uani 1 1 d . . .
H52G H -0.0303 -0.3411 0.0791 0.120 Uiso 1 1 calc R . .
H52H H -0.0598 -0.3215 0.1193 0.120 Uiso 1 1 calc R . .
H52I H -0.0313 -0.3753 0.1193 0.120 Uiso 1 1 calc R . .
C53B C 0.18993(10) -0.10508(8) 0.04362(7) 0.0267(4) Uani 1 1 d . . .
H53C H 0.1974 -0.1421 0.0326 0.032 Uiso 1 1 calc R . .
H53D H 0.1409 -0.1102 0.0259 0.032 Uiso 1 1 calc R . .
C54B C 0.23244(11) -0.05927(9) 0.02815(7) 0.0296(4) Uani 1 1 d . . .
H54E H 0.2368 -0.0205 0.0466 0.036 Uiso 1 1 calc R . .
H54F H 0.2791 -0.0625 0.0363 0.036 Uiso 1 1 calc R . .
C55B C 0.20012(12) -0.06582(10) -0.02628(8) 0.0340(5) Uani 1 1 d . . .
H55E H 0.1901 -0.1064 -0.0442 0.041 Uiso 1 1 calc R . .
H55F H 0.1559 -0.0581 -0.0333 0.041 Uiso 1 1 calc R . .
C56B C 0.24348(12) -0.02660(10) -0.04589(8) 0.0354(5) Uani 1 1 d . . .
H56E H 0.2855 -0.0372 -0.0424 0.043 Uiso 1 1 calc R . .
H56F H 0.2577 0.0138 -0.0259 0.043 Uiso 1 1 calc R . .
C57B C 0.20634(14) -0.02991(12) -0.09931(9) 0.0455(6) Uani 1 1 d . . .
H57E H 0.1961 -0.0694 -0.1196 0.055 Uiso 1 1 calc R . .
H57F H 0.1621 -0.0231 -0.1034 0.055 Uiso 1 1 calc R . .
C58B C 0.24663(16) 0.01307(13) -0.11785(10) 0.0533(7) Uani 1 1 d . . .
H58G H 0.2273 0.0013 -0.1537 0.080 Uiso 1 1 calc R . .
H58H H 0.2947 0.0142 -0.1060 0.080 Uiso 1 1 calc R . .
H58I H 0.2440 0.0515 -0.1059 0.080 Uiso 1 1 calc R . .
C59B C 0.09514(11) 0.34177(9) 0.42720(8) 0.0278(4) Uani 1 1 d . . .
H59C H 0.1086 0.3751 0.4558 0.033 Uiso 1 1 calc R . .
H59D H 0.0496 0.3389 0.4038 0.033 Uiso 1 1 calc R . .
C60B C 0.08905(12) 0.28675(9) 0.44409(8) 0.0312(4) Uani 1 1 d . . .
H60C H 0.0618 0.2529 0.4153 0.037 Uiso 1 1 calc R . .
H60D H 0.1354 0.2836 0.4587 0.037 Uiso 1 1 calc R . .
C61B C 0.05553(11) 0.28520(9) 0.48131(8) 0.0312(4) Uani 1 1 d . . .
H61C H 0.0105 0.2912 0.4676 0.037 Uiso 1 1 calc R . .
H61D H 0.0845 0.3175 0.5111 0.037 Uiso 1 1 calc R . .
C62B C 0.04502(12) 0.22867(9) 0.49540(8) 0.0335(5) Uani 1 1 d . . .
H62C H 0.0158 0.1964 0.4657 0.040 Uiso 1 1 calc R . .
H62D H 0.0900 0.2226 0.5089 0.040 Uiso 1 1 calc R . .
C63B C 0.01189(14) 0.22754(11) 0.53274(9) 0.0418(5) Uani 1 1 d . . .
H63C H 0.0425 0.2585 0.5631 0.050 Uiso 1 1 calc R . .
H63D H -0.0316 0.2361 0.5199 0.050 Uiso 1 1 calc R . .
C64B C -0.00295(16) 0.17043(12) 0.54524(10) 0.0511(7) Uani 1 1 d . . .
H64D H -0.0269 0.1388 0.5150 0.077 Uiso 1 1 calc R . .
H64E H -0.0318 0.1702 0.5644 0.077 Uiso 1 1 calc R . .
H64F H 0.0403 0.1655 0.5644 0.077 Uiso 1 1 calc R . .
C65B C 0.14642(11) 0.40690(8) 0.38342(7) 0.0262(4) Uani 1 1 d . . .
H65C H 0.0997 0.4000 0.3595 0.031 Uiso 1 1 calc R . .
H65D H 0.1567 0.4405 0.4110 0.031 Uiso 1 1 calc R . .
C66B C 0.19761(12) 0.42181(9) 0.35902(8) 0.0315(4) Uani 1 1 d . . .
H66C H 0.2431 0.4226 0.3810 0.038 Uiso 1 1 calc R . .
H66D H 0.1830 0.3909 0.3285 0.038 Uiso 1 1 calc R . .
C67B C 0.20478(12) 0.47957(9) 0.34685(8) 0.0313(4) Uani 1 1 d . . .
H67C H 0.1606 0.4777 0.3222 0.038 Uiso 1 1 calc R . .
H67D H 0.2153 0.5103 0.3766 0.038 Uiso 1 1 calc R . .
C68B C 0.26108(15) 0.49521(11) 0.32719(11) 0.0453(6) Uani 1 1 d . . .
H68C H 0.2470 0.4674 0.2950 0.054 Uiso 1 1 calc R . .
H68D H 0.3033 0.4909 0.3495 0.054 Uiso 1 1 calc R . .
C69B C 0.27755(15) 0.55630(12) 0.32149(10) 0.0488(6) Uani 1 1 d . . .
H69C H 0.3095 0.5610 0.3043 0.059 Uiso 1 1 calc R . .
H69D H 0.2348 0.5617 0.3010 0.059 Uiso 1 1 calc R . .
C70B C 0.30949(17) 0.60254(13) 0.37004(12) 0.0651(9) Uani 1 1 d . . .
H70D H 0.3142 0.6407 0.3642 0.098 Uiso 1 1 calc R . .
H70E H 0.3548 0.6008 0.3887 0.098 Uiso 1 1 calc R . .
H70F H 0.2801 0.5960 0.3886 0.098 Uiso 1 1 calc R . .
C71B C -0.04497(10) 0.16260(9) 0.24090(7) 0.0269(4) Uani 1 1 d . . .
H71C H -0.0625 0.1920 0.2547 0.032 Uiso 1 1 calc R . .
H71D H -0.0791 0.1414 0.2075 0.032 Uiso 1 1 calc R . .
C72B C -0.04044(11) 0.12028(10) 0.27175(8) 0.0324(4) Uani 1 1 d . . .
H72C H -0.0139 0.1419 0.3066 0.039 Uiso 1 1 calc R . .
H72D H -0.0159 0.0945 0.2620 0.039 Uiso 1 1 calc R . .
C73B C -0.11200(17) 0.08376(15) 0.26553(12) 0.0679(9) Uani 1 1 d . . .
H73C H -0.1363 0.1103 0.2745 0.081 Uiso 1 1 calc R . .
H73D H -0.1378 0.0628 0.2305 0.081 Uiso 1 1 calc R . .
C74B C -0.1145(2) 0.03998(15) 0.29502(13) 0.0720(10) Uani 1 1 d . . .
H74C H -0.0807 0.0589 0.3289 0.086 Uiso 1 1 calc R . .
H74D H -0.1605 0.0285 0.2965 0.086 Uiso 1 1 calc R . .
C75B C -0.1007(3) -0.01169(18) 0.27580(15) 0.0933(14) Uani 1 1 d . . .
H75C H -0.0515 -0.0016 0.2813 0.112 Uiso 1 1 calc R . .
H75D H -0.1273 -0.0258 0.2401 0.112 Uiso 1 1 calc R . .
C76B C -0.1193(2) -0.06139(15) 0.29939(15) 0.0809(11) Uani 1 1 d . . .
H76D H -0.1479 -0.0973 0.2736 0.121 Uiso 1 1 calc R . .
H76E H -0.1445 -0.0513 0.3196 0.121 Uiso 1 1 calc R . .
H76F H -0.0771 -0.0668 0.3198 0.121 Uiso 1 1 calc R . .
C77B C 0.00763(10) 0.23244(9) 0.20179(7) 0.0281(4) Uani 1 1 d . . .
H77C H -0.0281 0.2077 0.1700 0.034 Uiso 1 1 calc R . .
H77D H -0.0111 0.2610 0.2153 0.034 Uiso 1 1 calc R . .
C78B C 0.06990(12) 0.26459(10) 0.19310(9) 0.0360(5) Uani 1 1 d . . .
H78C H 0.1052 0.2899 0.2249 0.043 Uiso 1 1 calc R . .
H78D H 0.0892 0.2360 0.1804 0.043 Uiso 1 1 calc R . .
C79B C 0.05566(13) 0.30129(10) 0.15779(9) 0.0381(5) Uani 1 1 d . . .
H79C H 0.0397 0.3318 0.1718 0.046 Uiso 1 1 calc R . .
H79D H 0.0992 0.3206 0.1551 0.046 Uiso 1 1 calc R . .
C80B C 0.00293(13) 0.26828(11) 0.10685(8) 0.0395(5) Uani 1 1 d . . .
H80C H -0.0428 0.2554 0.1085 0.047 Uiso 1 1 calc R . .
H80D H 0.0139 0.2333 0.0951 0.047 Uiso 1 1 calc R . .
C81B C -0.00024(16) 0.30365(13) 0.07002(10) 0.0524(7) Uani 1 1 d . . .
H81C H -0.0120 0.3383 0.0814 0.063 Uiso 1 1 calc R . .
H81D H 0.0456 0.3169 0.0686 0.063 Uiso 1 1 calc R . .
C82B C -0.0523(2) 0.26998(16) 0.01917(11) 0.0691(9) Uani 1 1 d . . .
H82D H -0.0357 0.2825 -0.0051 0.104 Uiso 1 1 calc R . .
H82E H -0.0961 0.2771 0.0149 0.104 Uiso 1 1 calc R . .
H82F H -0.0590 0.2286 0.0149 0.104 Uiso 1 1 calc R . .
C1C C 0.49794(10) 0.89542(9) 0.32758(7) 0.0290(4) Uani 1 1 d . . .
H1C H 0.5437 0.9031 0.3496 0.035 Uiso 1 1 calc R . .
C2C C 0.47070(10) 0.85404(9) 0.28293(7) 0.0272(4) Uani 1 1 d . A .
C3C C 0.50602(10) 0.81591(9) 0.26254(7) 0.0298(4) Uani 1 1 d . . .
C4C C 0.44933(10) 0.78152(9) 0.21307(7) 0.0259(4) Uani 1 1 d . A .
C5C C 0.45080(11) 0.73866(9) 0.17748(8) 0.0289(4) Uani 1 1 d . . .
H5C H 0.4914 0.7287 0.1813 0.035 Uiso 1 1 calc R A .
C6C C 0.39167(11) 0.71072(9) 0.13621(7) 0.0279(4) Uani 1 1 d . A .
C7C C 0.38017(11) 0.66165(9) 0.09303(8) 0.0318(4) Uani 1 1 d . . .
C8C C 0.30579(12) 0.65061(9) 0.06167(8) 0.0316(4) Uani 1 1 d . A .
C9C C 0.26581(13) 0.61007(10) 0.01698(8) 0.0394(5) Uani 1 1 d . . .
H9C H 0.2846 0.5849 0.0021 0.047 Uiso 1 1 calc R A .
C10C C 0.19766(14) 0.60695(11) -0.00563(9) 0.0466(6) Uani 1 1 d . A .
H10C H 0.1699 0.5793 -0.0362 0.056 Uiso 1 1 calc R . .
C11C C 0.16964(14) 0.64367(12) 0.01590(9) 0.0470(6) Uani 1 1 d . . .
H11C H 0.1230 0.6408 0.0000 0.056 Uiso 1 1 calc R A .
C12C C 0.20971(12) 0.68453(10) 0.06070(8) 0.0369(5) Uani 1 1 d . A .
H12C H 0.1908 0.7097 0.0756 0.044 Uiso 1 1 calc R . .
C13C C 0.27787(11) 0.68787(9) 0.08335(7) 0.0295(4) Uani 1 1 d . . .
C14C C 0.33153(10) 0.72568(8) 0.13005(7) 0.0258(4) Uani 1 1 d . A .
C15C C 0.32990(10) 0.76931(8) 0.16524(7) 0.0244(4) Uani 1 1 d . . .
H15C H 0.2896 0.7798 0.1610 0.029 Uiso 1 1 calc R A .
C16C C 0.38949(10) 0.79704(8) 0.20694(7) 0.0234(4) Uani 1 1 d . A .
C17C C 0.40300(10) 0.84272(8) 0.25050(7) 0.0236(4) Uani 1 1 d . . .
C18C C 0.36137(10) 0.87316(8) 0.26176(7) 0.0225(4) Uani 1 1 d . A .
H18C H 0.3158 0.8657 0.2396 0.027 Uiso 1 1 calc R . .
C19C C 0.38894(10) 0.91484(8) 0.30667(7) 0.0228(4) Uani 1 1 d . . .
C20C C 0.36004(9) 0.95492(8) 0.32927(7) 0.0224(4) Uani 1 1 d . A .
C21C C 0.29735(9) 0.96541(8) 0.31174(7) 0.0216(4) Uani 1 1 d . . .
H21C H 0.2631 0.9433 0.2807 0.026 Uiso 1 1 calc R A .
C22C C 0.28675(9) 1.00933(8) 0.34131(7) 0.0215(4) Uani 1 1 d . A .
C23C C 0.22820(10) 1.03170(8) 0.33331(7) 0.0225(4) Uani 1 1 d . . .
C24C C 0.16400(10) 1.01338(9) 0.29544(7) 0.0255(4) Uani 1 1 d . A .
H24C H 0.1522 0.9817 0.2680 0.031 Uiso 1 1 calc R . .
C25C C 0.11750(10) 1.04236(9) 0.29844(7) 0.0278(4) Uani 1 1 d . . .
H25C H 0.0735 1.0302 0.2729 0.033 Uiso 1 1 calc R A .
C26C C 0.13453(11) 1.08903(9) 0.33844(8) 0.0288(4) Uani 1 1 d . A .
H26C H 0.1020 1.1081 0.3401 0.035 Uiso 1 1 calc R . .
C27C C 0.19878(11) 1.10785(9) 0.37588(7) 0.0273(4) Uani 1 1 d . . .
H27C H 0.2107 1.1402 0.4028 0.033 Uiso 1 1 calc R A .
C28C C 0.24533(10) 1.07901(8) 0.37356(7) 0.0243(4) Uani 1 1 d . A .
C29C C 0.31814(10) 1.09212(8) 0.40952(7) 0.0252(4) Uani 1 1 d . . .
C30C C 0.33773(10) 1.04238(8) 0.38711(7) 0.0228(4) Uani 1 1 d . A .
C31C C 0.39930(10) 1.03119(8) 0.40481(7) 0.0250(4) Uani 1 1 d . . .
H31C H 0.4333 1.0529 0.4361 0.030 Uiso 1 1 calc R A .
C32C C 0.40984(10) 0.98742(8) 0.37564(7) 0.0233(4) Uani 1 1 d . A .
C33C C 0.47518(10) 0.97103(8) 0.38596(7) 0.0242(4) Uani 1 1 d . . .
C34C C 0.45648(10) 0.92529(8) 0.33915(7) 0.0255(4) Uani 1 1 d . A .
C35C C 0.5212(2) 0.77262(17) 0.29532(13) 0.0309(8) Uiso 0.723(6) 1 d PD A 1
H35G H 0.5465 0.7497 0.2827 0.037 Uiso 0.723(6) 1 calc PR A 1
H35H H 0.5518 0.7960 0.3291 0.037 Uiso 0.723(6) 1 calc PR A 1
C36C C 0.4592(2) 0.73117(17) 0.29742(14) 0.0376(8) Uiso 0.723(6) 1 d PD A 1
H36G H 0.4326 0.7032 0.2648 0.045 Uiso 0.723(6) 1 calc PR A 1
H36H H 0.4296 0.7533 0.3047 0.045 Uiso 0.723(6) 1 calc PR A 1
C37C C 0.47541(19) 0.69775(15) 0.33495(13) 0.0422(9) Uani 0.723(6) 1 d PD A 1
H37K H 0.4323 0.6686 0.3307 0.051 Uiso 0.723(6) 1 calc PR A 1
H37L H 0.5063 0.6767 0.3285 0.051 Uiso 0.723(6) 1 calc PR A 1
C38C C 0.50864(18) 0.73476(15) 0.38752(12) 0.0406(9) Uani 0.723(6) 1 d PD A 1
H38K H 0.4828 0.7616 0.3924 0.049 Uiso 0.723(6) 1 calc PR A 1
H38L H 0.5560 0.7582 0.3940 0.049 Uiso 0.723(6) 1 calc PR A 1
C39C C 0.51074(19) 0.69875(19) 0.42405(13) 0.0416(9) Uiso 0.723(6) 1 d PD A 1
H39K H 0.4633 0.6778 0.4196 0.050 Uiso 0.723(6) 1 calc PR A 1
H39L H 0.5333 0.6697 0.4175 0.050 Uiso 0.723(6) 1 calc PR A 1
C40C C 0.5491(2) 0.73605(19) 0.47611(17) 0.0434(9) Uiso 0.723(6) 1 d PD A 1
H40P H 0.5697 0.7758 0.4762 0.065 Uiso 0.723(6) 1 calc PR A 1
H40Q H 0.5852 0.7212 0.4930 0.065 Uiso 0.723(6) 1 calc PR A 1
H40R H 0.5172 0.7354 0.4929 0.065 Uiso 0.723(6) 1 calc PR A 1
C35E C 0.5380(5) 0.7866(4) 0.2953(3) 0.025(2) Uiso 0.277(6) 1 d PD A 2
H35I H 0.5740 0.8153 0.3252 0.030 Uiso 0.277(6) 1 calc PR A 2
H35J H 0.5603 0.7632 0.2797 0.030 Uiso 0.277(6) 1 calc PR A 2
C36E C 0.4865(6) 0.7479(5) 0.3091(3) 0.040(2) Uiso 0.277(6) 1 d PD A 2
H36I H 0.4599 0.7125 0.2816 0.048 Uiso 0.277(6) 1 calc PR A 2
H36J H 0.4540 0.7680 0.3139 0.048 Uiso 0.277(6) 1 calc PR A 2
C37E C 0.5181(5) 0.7302(4) 0.3556(3) 0.040(2) Uiso 0.277(6) 1 d PD A 2
H37M H 0.5527 0.7123 0.3514 0.049 Uiso 0.277(6) 1 calc PR A 2
H37N H 0.5426 0.7656 0.3832 0.049 Uiso 0.277(6) 1 calc PR A 2
C38E C 0.4690(5) 0.6892(5) 0.3689(4) 0.055(3) Uiso 0.277(6) 1 d PD A 2
H38M H 0.4439 0.6539 0.3412 0.065 Uiso 0.277(6) 1 calc PR A 2
H38N H 0.4351 0.7073 0.3741 0.065 Uiso 0.277(6) 1 calc PR A 2
C39E C 0.5040(6) 0.6722(6) 0.4150(4) 0.061(3) Uiso 0.277(6) 1 d PD A 2
H39M H 0.4702 0.6407 0.4190 0.073 Uiso 0.277(6) 1 calc PR A 2
H39N H 0.5412 0.6576 0.4113 0.073 Uiso 0.277(6) 1 calc PR A 2
C40E C 0.5339(9) 0.7237(7) 0.4602(6) 0.082(5) Uiso 0.277(6) 1 d PD A 2
H40S H 0.5298 0.7586 0.4503 0.123 Uiso 0.277(6) 1 calc PR A 2
H40T H 0.5823 0.7287 0.4779 0.123 Uiso 0.277(6) 1 calc PR A 2
H40U H 0.5087 0.7168 0.4815 0.123 Uiso 0.277(6) 1 calc PR A 2
C41C C 0.57151(11) 0.85190(10) 0.25933(9) 0.0380(5) Uani 1 1 d . A .
H41G H 0.6049 0.8729 0.2930 0.046 Uiso 1 1 calc R . .
H41H H 0.5915 0.8251 0.2448 0.046 Uiso 1 1 calc R . .
C42C C 0.56359(12) 0.89525(12) 0.23015(11) 0.0458(6) Uani 1 1 d . . .
H42G H 0.5307 0.9138 0.2367 0.055 Uiso 1 1 calc R A .
H42H H 0.5444 0.8749 0.1949 0.055 Uiso 1 1 calc R . .
C43C C 0.63185(14) 0.94176(14) 0.24277(13) 0.0593(8) Uani 1 1 d . A .
H43G H 0.6511 0.9607 0.2783 0.071 Uiso 1 1 calc R . .
H43H H 0.6640 0.9225 0.2359 0.071 Uiso 1 1 calc R . .
C44C C 0.62965(19) 0.98706(18) 0.2170(2) 0.0891(14) Uani 1 1 d . . .
H44G H 0.5936 1.0033 0.2205 0.107 Uiso 1 1 calc R A .
H44H H 0.6163 0.9690 0.1817 0.107 Uiso 1 1 calc R . .
C45C C 0.6976(2) 1.0368(2) 0.2352(3) 0.146(3) Uani 1 1 d . A .
H45G H 0.7120 1.0525 0.2709 0.175 Uiso 1 1 calc R . .
H45H H 0.7326 1.0200 0.2301 0.175 Uiso 1 1 calc R . .
C46C C 0.6997(3) 1.0836(2) 0.2146(3) 0.169(4) Uani 1 1 d . . .
H46J H 0.6798 1.0690 0.1789 0.253 Uiso 1 1 calc R A .
H46K H 0.7474 1.1081 0.2253 0.253 Uiso 1 1 calc R . .
H46L H 0.6733 1.1063 0.2253 0.253 Uiso 1 1 calc R . .
C47C C 0.39062(12) 0.60789(9) 0.10973(8) 0.0348(5) Uani 1 1 d . A .
H47I H 0.3769 0.5754 0.0804 0.042 Uiso 1 1 calc R . .
H47J H 0.4400 0.6163 0.1289 0.042 Uiso 1 1 calc R . .
C48C C 0.35019(13) 0.58901(10) 0.14062(9) 0.0370(5) Uani 1 1 d . . .
H48I H 0.3664 0.6205 0.1710 0.044 Uiso 1 1 calc R A .
H48J H 0.3012 0.5836 0.1224 0.044 Uiso 1 1 calc R . .
C49C C 0.35592(13) 0.53374(10) 0.15430(9) 0.0378(5) Uani 1 1 d . A .
H49I H 0.4049 0.5381 0.1711 0.045 Uiso 1 1 calc R . .
H49J H 0.3369 0.5014 0.1241 0.045 Uiso 1 1 calc R . .
C50C C 0.31787(17) 0.51911(12) 0.18746(10) 0.0503(7) Uani 1 1 d . . .
H50I H 0.2712 0.5218 0.1731 0.060 Uiso 1 1 calc R A .
H50J H 0.3419 0.5486 0.2195 0.060 Uiso 1 1 calc R . .
C51C C 0.31157(19) 0.45944(13) 0.19586(12) 0.0606(8) Uani 1 1 d . A .
H51I H 0.3568 0.4534 0.2033 0.073 Uiso 1 1 calc R . .
H51J H 0.2994 0.4584 0.2248 0.073 Uiso 1 1 calc R . .
C52C C 0.25879(18) 0.41040(13) 0.15293(13) 0.0624(8) Uani 1 1 d . . .
H52M H 0.2584 0.4194 0.1224 0.094 Uiso 1 1 calc R A .
H52N H 0.2134 0.4053 0.1543 0.094 Uiso 1 1 calc R . .
H52O H 0.2703 0.3748 0.1542 0.094 Uiso 1 1 calc R . .
C53C C 0.42484(19) 0.68332(16) 0.06414(14) 0.0291(9) Uiso 0.705(6) 1 d PD A 1
H53G H 0.4736 0.6918 0.0850 0.035 Uiso 0.705(6) 1 calc PR A 1
H53H H 0.4135 0.6515 0.0349 0.035 Uiso 0.705(6) 1 calc PR A 1
C54C C 0.4167(2) 0.73637(18) 0.04768(15) 0.0402(9) Uiso 0.705(6) 1 d PD A 1
H54I H 0.3703 0.7260 0.0221 0.048 Uiso 0.705(6) 1 calc PR A 1
H54J H 0.4200 0.7661 0.0757 0.048 Uiso 0.705(6) 1 calc PR A 1
C55C C 0.46897(18) 0.76234(14) 0.02773(12) 0.0348(8) Uani 0.705(6) 1 d PD A 1
H55I H 0.4622 0.7345 -0.0027 0.042 Uiso 0.705(6) 1 calc PR A 1
H55J H 0.5156 0.7690 0.0517 0.042 Uiso 0.705(6) 1 calc PR A 1
C56C C 0.4635(2) 0.81930(18) 0.01706(16) 0.0495(10) Uani 0.705(6) 1 d PD A 1
H56I H 0.4166 0.8122 -0.0067 0.059 Uiso 0.705(6) 1 calc PR A 1
H56J H 0.4697 0.8466 0.0476 0.059 Uiso 0.705(6) 1 calc PR A 1
C57C C 0.5147(2) 0.8480(2) -0.00307(15) 0.0538(11) Uani 0.705(6) 1 d PD A 1
H57I H 0.5097 0.8203 -0.0330 0.065 Uiso 0.705(6) 1 calc PR A 1
H57J H 0.5031 0.8817 -0.0125 0.065 Uiso 0.705(6) 1 calc PR A 1
C58C C 0.5882(2) 0.8679(2) 0.03206(17) 0.0577(12) Uani 0.705(6) 1 d PD A 1
H58M H 0.6181 0.8681 0.0137 0.087 Uiso 0.705(6) 1 calc PR A 1
H58N H 0.5947 0.8416 0.0526 0.087 Uiso 0.705(6) 1 calc PR A 1
H58O H 0.5997 0.9070 0.0527 0.087 Uiso 0.705(6) 1 calc PR A 1
C53E C 0.4373(5) 0.6759(4) 0.0736(4) 0.034(2) Uiso 0.295(6) 1 d PD A 2
H53I H 0.4825 0.6864 0.1005 0.040 Uiso 0.295(6) 1 calc PR A 2
H53J H 0.4323 0.6418 0.0484 0.040 Uiso 0.295(6) 1 calc PR A 2
C54E C 0.4323(6) 0.7263(5) 0.0516(4) 0.055(3) Uiso 0.295(6) 1 d PD A 2
H54K H 0.3969 0.7117 0.0180 0.065 Uiso 0.295(6) 1 calc PR A 2
H54L H 0.4183 0.7537 0.0713 0.065 Uiso 0.295(6) 1 calc PR A 2
C55E C 0.5007(6) 0.7575(5) 0.0504(5) 0.066(3) Uiso 0.295(6) 1 d PD A 2
H55K H 0.5349 0.7745 0.0843 0.079 Uiso 0.295(6) 1 calc PR A 2
H55L H 0.5164 0.7291 0.0333 0.079 Uiso 0.295(6) 1 calc PR A 2
C56E C 0.4972(7) 0.8039(5) 0.0256(5) 0.070(3) Uiso 0.295(6) 1 d PD A 2
H56K H 0.4684 0.8251 0.0354 0.084 Uiso 0.295(6) 1 calc PR A 2
H56L H 0.4751 0.7863 -0.0102 0.084 Uiso 0.295(6) 1 calc PR A 2
C57E C 0.5669(8) 0.8459(7) 0.0378(6) 0.087(5) Uiso 0.295(6) 1 d PD A 2
H57K H 0.5986 0.8244 0.0339 0.105 Uiso 0.295(6) 1 calc PR A 2
H57L H 0.5854 0.8693 0.0723 0.105 Uiso 0.295(6) 1 calc PR A 2
C58E C 0.5623(8) 0.8853(6) 0.0046(5) 0.080(4) Uiso 0.295(6) 1 d PD A 2
H58P H 0.5410 0.8619 -0.0296 0.120 Uiso 0.295(6) 1 calc PR A 2
H58Q H 0.6085 0.9102 0.0110 0.120 Uiso 0.295(6) 1 calc PR A 2
H58R H 0.5345 0.9093 0.0108 0.120 Uiso 0.295(6) 1 calc PR A 2
C59C C 0.32417(11) 1.09546(9) 0.46243(7) 0.0288(4) Uani 1 1 d . A .
H59G H 0.3699 1.0935 0.4812 0.035 Uiso 1 1 calc R . .
H59H H 0.3222 1.1337 0.4771 0.035 Uiso 1 1 calc R . .
C60C C 0.27028(11) 1.04920(9) 0.46908(7) 0.0294(4) Uani 1 1 d . . .
H60G H 0.2625 1.0113 0.4472 0.035 Uiso 1 1 calc R A .
H60H H 0.2265 1.0579 0.4595 0.035 Uiso 1 1 calc R . .
C61C C 0.29116(12) 1.04522(10) 0.52150(8) 0.0339(5) Uani 1 1 d . A .
H61G H 0.3327 1.0332 0.5300 0.041 Uiso 1 1 calc R . .
H61H H 0.3032 1.0841 0.5436 0.041 Uiso 1 1 calc R . .
C62C C 0.23590(13) 1.00323(11) 0.53037(9) 0.0404(5) Uani 1 1 d . . .
H62G H 0.2179 0.9662 0.5046 0.048 Uiso 1 1 calc R A .
H62H H 0.1975 1.0189 0.5278 0.048 Uiso 1 1 calc R . .
C63C C 0.26148(17) 0.99176(13) 0.58011(10) 0.0519(7) Uani 1 1 d . A .
H63G H 0.2986 0.9745 0.5821 0.062 Uiso 1 1 calc R . .
H63H H 0.2813 1.0290 0.6058 0.062 Uiso 1 1 calc R . .
C64C C 0.2065(2) 0.95213(19) 0.59019(15) 0.0798(11) Uani 1 1 d . . .
H64J H 0.1698 0.9278 0.5592 0.120 Uiso 1 1 calc R A .
H64K H 0.1878 0.9752 0.6090 0.120 Uiso 1 1 calc R . .
H64L H 0.2261 0.9276 0.6089 0.120 Uiso 1 1 calc R . .
C65C C 0.36511(11) 1.15017(9) 0.40946(8) 0.0292(4) Uani 1 1 d . A .
H65G H 0.3486 1.1816 0.4212 0.035 Uiso 1 1 calc R . .
H65H H 0.4120 1.1573 0.4332 0.035 Uiso 1 1 calc R . .
C66C C 0.36939(11) 1.15421(9) 0.36057(8) 0.0327(4) Uani 1 1 d . . .
H66G H 0.3229 1.1478 0.3366 0.039 Uiso 1 1 calc R A .
H66H H 0.3862 1.1232 0.3485 0.039 Uiso 1 1 calc R . .
C67C C 0.41691(12) 1.21260(10) 0.36406(9) 0.0375(5) Uani 1 1 d . A .
H67G H 0.3987 1.2434 0.3745 0.045 Uiso 1 1 calc R . .
H67H H 0.4627 1.2199 0.3894 0.045 Uiso 1 1 calc R . .
C68C C 0.42453(13) 1.21604(12) 0.31617(9) 0.0449(6) Uani 1 1 d . . .
H68G H 0.3785 1.2078 0.2908 0.054 Uiso 1 1 calc R A .
H68H H 0.4433 1.1855 0.3061 0.054 Uiso 1 1 calc R . .
C69C C 0.47080(14) 1.27434(13) 0.31798(11) 0.0516(7) Uani 1 1 d . A .
H69G H 0.4702 1.2733 0.2848 0.062 Uiso 1 1 calc R . .
H69H H 0.4516 1.3048 0.3274 0.062 Uiso 1 1 calc R . .
C70C C 0.54430(14) 1.29032(13) 0.35316(11) 0.0552(7) Uani 1 1 d . . .
H70J H 0.5737 1.2875 0.3347 0.083 Uiso 1 1 calc R A .
H70K H 0.5477 1.2638 0.3738 0.083 Uiso 1 1 calc R . .
H70L H 0.5591 1.3300 0.3738 0.083 Uiso 1 1 calc R . .
C71C C 0.49179(10) 0.94571(8) 0.43010(7) 0.0261(4) Uani 1 1 d . A .
H71G H 0.5378 0.9412 0.4376 0.031 Uiso 1 1 calc R . .
H71H H 0.4939 0.9737 0.4588 0.031 Uiso 1 1 calc R . .
C72C C 0.44041(10) 0.88749(9) 0.42260(7) 0.0277(4) Uani 1 1 d . . .
H72G H 0.3937 0.8907 0.4117 0.033 Uiso 1 1 calc R A .
H72H H 0.4420 0.8583 0.3963 0.033 Uiso 1 1 calc R . .
C73C C 0.45381(10) 0.86662(9) 0.46821(7) 0.0285(4) Uani 1 1 d . A .
H73G H 0.4519 0.8957 0.4945 0.034 Uiso 1 1 calc R . .
H73H H 0.5007 0.8637 0.4792 0.034 Uiso 1 1 calc R . .
C74C C 0.40288(11) 0.80817(9) 0.46083(8) 0.0317(4) Uani 1 1 d . . .
H74G H 0.3557 0.8100 0.4473 0.038 Uiso 1 1 calc R A .
H74H H 0.4075 0.7784 0.4366 0.038 Uiso 1 1 calc R . .
C75C C 0.41335(12) 0.79010(11) 0.50762(9) 0.0398(5) Uani 1 1 d . A .
H75G H 0.4072 0.8191 0.5315 0.048 Uiso 1 1 calc R . .
H75H H 0.4610 0.7894 0.5218 0.048 Uiso 1 1 calc R . .
C76C C 0.36406(15) 0.73106(14) 0.49967(13) 0.0613(8) Uani 1 1 d . . .
H76J H 0.3395 0.7124 0.4646 0.092 Uiso 1 1 calc R A .
H76K H 0.3311 0.7355 0.5147 0.092 Uiso 1 1 calc R . .
H76L H 0.3898 0.7072 0.5147 0.092 Uiso 1 1 calc R . .
C77C C 0.53648(10) 1.02362(9) 0.39351(7) 0.0267(4) Uani 1 1 d . A .
H77G H 0.5461 1.0531 0.4239 0.032 Uiso 1 1 calc R . .
H77H H 0.5775 1.0111 0.3980 0.032 Uiso 1 1 calc R . .
C78C C 0.52511(12) 1.05141(11) 0.35150(8) 0.0365(5) Uani 1 1 d . . .
H78G H 0.5104 1.0211 0.3206 0.044 Uiso 0.807(5) 1 calc PR A 1
H78H H 0.4874 1.0678 0.3493 0.044 Uiso 0.807(5) 1 calc PR A 1
H78I H 0.5104 1.0211 0.3206 0.044 Uiso 0.193(5) 1 calc PR A 2
H78J H 0.4874 1.0678 0.3493 0.044 Uiso 0.193(5) 1 calc PR A 2
C79C C 0.58720(12) 1.09829(11) 0.35629(9) 0.0403(5) Uani 0.807(5) 1 d PD A 1
H79G H 0.6258 1.0827 0.3595 0.048 Uiso 0.807(5) 1 calc PR A 1
H79H H 0.6009 1.1300 0.3862 0.048 Uiso 0.807(5) 1 calc PR A 1
C80C C 0.57231(18) 1.12199(18) 0.31170(13) 0.0405(8) Uani 0.807(5) 1 d PD A 1
H80G H 0.5598 1.0904 0.2820 0.049 Uiso 0.807(5) 1 calc PR A 1
H80H H 0.5327 1.1362 0.3080 0.049 Uiso 0.807(5) 1 calc PR A 1
C81C C 0.6326(2) 1.1701(2) 0.31598(18) 0.0771(16) Uani 0.807(5) 1 d PD A 1
H81G H 0.6717 1.1553 0.3186 0.093 Uiso 0.807(5) 1 calc PR A 1
H81H H 0.6461 1.2009 0.3464 0.093 Uiso 0.807(5) 1 calc PR A 1
C82C C 0.6179(2) 1.1958(2) 0.27262(19) 0.0862(17) Uani 0.807(5) 1 d PD A 1
H82J H 0.5969 1.1646 0.2421 0.129 Uiso 0.807(5) 1 calc PR A 1
H82K H 0.6609 1.2214 0.2740 0.129 Uiso 0.807(5) 1 calc PR A 1
H82L H 0.5865 1.2179 0.2740 0.129 Uiso 0.807(5) 1 calc PR A 1
C79E C 0.58720(12) 1.09829(11) 0.35629(9) 0.0403(5) Uani 0.193(5) 1 d PD A 2
H79I H 0.6195 1.0782 0.3511 0.048 Uiso 0.193(5) 1 calc PR A 2
H79J H 0.6080 1.1206 0.3912 0.048 Uiso 0.193(5) 1 calc PR A 2
C80E C 0.5910(8) 1.1441(6) 0.3276(5) 0.039(4) Uiso 0.193(5) 1 d PD A 2
H80I H 0.5692 1.1723 0.3375 0.046 Uiso 0.193(5) 1 calc PR A 2
H80J H 0.6395 1.1653 0.3349 0.046 Uiso 0.193(5) 1 calc PR A 2
C81E C 0.5547(8) 1.1148(6) 0.2741(5) 0.052(4) Uiso 0.193(5) 1 d PD A 2
H81I H 0.5067 1.0927 0.2671 0.063 Uiso 0.193(5) 1 calc PR A 2
H81J H 0.5773 1.0873 0.2642 0.063 Uiso 0.193(5) 1 calc PR A 2
C82E C 0.5556(8) 1.1588(6) 0.2442(5) 0.050(4) Uiso 0.193(5) 1 d PD A 2
H82M H 0.5339 1.1384 0.2093 0.075 Uiso 0.193(5) 1 calc PR A 2
H82N H 0.6031 1.1818 0.2521 0.075 Uiso 0.193(5) 1 calc PR A 2
H82O H 0.5304 1.1844 0.2522 0.075 Uiso 0.193(5) 1 calc PR A 2
C1D C 0.64613(10) 0.40087(9) 0.16432(7) 0.0263(4) Uani 1 1 d . . .
H1D H 0.6805 0.4103 0.1961 0.032 Uiso 1 1 calc R . .
C2D C 0.65443(10) 0.43259(8) 0.13202(7) 0.0258(4) Uani 1 1 d . D .
C3D C 0.71561(10) 0.48397(9) 0.14057(7) 0.0278(4) Uani 1 1 d . . .
C4D C 0.69417(11) 0.49733(9) 0.09174(7) 0.0283(4) Uani 1 1 d . . .
C5D C 0.72890(11) 0.54282(9) 0.07906(7) 0.0320(4) Uani 1 1 d . . .
H5D H 0.7740 0.5668 0.1001 0.038 Uiso 1 1 calc R . .
C6D C 0.69569(12) 0.55225(9) 0.03464(8) 0.0320(5) Uani 1 1 d . D .
C7D C 0.72068(13) 0.60218(9) 0.01528(8) 0.0373(5) Uani 1 1 d . . .
C8D C 0.66042(12) 0.58872(9) -0.03289(8) 0.0320(5) Uani 1 1 d . D .
C9D C 0.65307(13) 0.61869(9) -0.06793(8) 0.0338(5) Uani 1 1 d . . .
H9D H 0.6886 0.6525 -0.0636 0.041 Uiso 1 1 calc R D .
C10D C 0.59287(13) 0.59862(10) -0.10954(8) 0.0352(5) Uani 1 1 d . D .
H10D H 0.5876 0.6187 -0.1339 0.042 Uiso 1 1 calc R . .
C11D C 0.54030(12) 0.54952(10) -0.11581(8) 0.0333(5) Uani 1 1 d . . .
H11D H 0.4994 0.5366 -0.1443 0.040 Uiso 1 1 calc R D .
C12D C 0.54706(11) 0.51915(9) -0.08073(8) 0.0297(4) Uani 1 1 d . D .
H12D H 0.5112 0.4856 -0.0850 0.036 Uiso 1 1 calc R . .
C13D C 0.60734(11) 0.53882(8) -0.03934(7) 0.0286(4) Uani 1 1 d . . .
C14D C 0.62915(11) 0.51645(9) 0.00318(7) 0.0282(4) Uani 1 1 d . D .
C15D C 0.59429(11) 0.47006(8) 0.01553(7) 0.0264(4) Uani 1 1 d . . .
H15D H 0.5496 0.4455 -0.0058 0.032 Uiso 1 1 calc R D .
C16D C 0.62752(10) 0.46099(8) 0.06037(7) 0.0260(4) Uani 1 1 d . D .
C17D C 0.60363(10) 0.41916(8) 0.08509(7) 0.0242(4) Uani 1 1 d . . .
C18D C 0.54288(10) 0.37331(8) 0.06959(7) 0.0242(4) Uani 1 1 d . D .
H18D H 0.5083 0.3643 0.0380 0.029 Uiso 1 1 calc R . .
C19D C 0.53490(10) 0.34129(8) 0.10218(7) 0.0239(4) Uani 1 1 d . . .
C20D C 0.47813(10) 0.29172(8) 0.09770(7) 0.0253(4) Uani 1 1 d . D .
C21D C 0.41521(10) 0.26165(8) 0.05943(7) 0.0263(4) Uani 1 1 d . . .
H21D H 0.4031 0.2715 0.0294 0.032 Uiso 1 1 calc R D .
C22D C 0.37069(10) 0.21666(8) 0.06687(7) 0.0263(4) Uani 1 1 d . D .
C23D C 0.30272(10) 0.17568(9) 0.03380(7) 0.0278(4) Uani 1 1 d . . .
C24D C 0.26303(11) 0.16962(9) -0.01449(8) 0.0321(4) Uani 1 1 d . D .
H24D H 0.2782 0.1952 -0.0316 0.038 Uiso 1 1 calc R . .
C25D C 0.20035(11) 0.12518(10) -0.03738(8) 0.0357(5) Uani 1 1 d . . .
H25D H 0.1726 0.1206 -0.0704 0.043 Uiso 1 1 calc R D .
C26D C 0.17807(11) 0.08760(9) -0.01243(8) 0.0345(5) Uani 1 1 d . D .
H26D H 0.1355 0.0574 -0.0286 0.041 Uiso 1 1 calc R . .
C27D C 0.21733(10) 0.09386(9) 0.03585(8) 0.0305(4) Uani 1 1 d . . .
H27D H 0.2018 0.0684 0.0529 0.037 Uiso 1 1 calc R D .
C28D C 0.27979(10) 0.13795(9) 0.05894(7) 0.0282(4) Uani 1 1 d . D .
C29D C 0.33032(10) 0.15390(8) 0.11138(7) 0.0276(4) Uani 1 1 d . . .
C30D C 0.38771(10) 0.20308(8) 0.11168(7) 0.0276(4) Uani 1 1 d . D .
C31D C 0.45094(11) 0.23250(9) 0.14934(7) 0.0290(4) Uani 1 1 d . . .
H31D H 0.4629 0.2228 0.1795 0.035 Uiso 1 1 calc R D .
C32D C 0.49602(10) 0.27617(9) 0.14190(7) 0.0271(4) Uani 1 1 d . D .
C33D C 0.56826(10) 0.31249(8) 0.17659(7) 0.0270(4) Uani 1 1 d . . .
C34D C 0.58641(10) 0.35516(8) 0.14895(7) 0.0246(4) Uani 1 1 d . D .
C35D C 0.72261(10) 0.53556(9) 0.18099(7) 0.0296(4) Uani 1 1 d . . .
H35A H 0.7311 0.5241 0.2118 0.036 Uiso 1 1 calc R . .
H35B H 0.7636 0.5677 0.1862 0.036 Uiso 1 1 calc R . .
C36D C 0.66147(11) 0.55809(10) 0.17152(9) 0.0359(5) Uani 1 1 d . C .
H36A H 0.6547 0.5723 0.1421 0.043 Uiso 1 1 calc R . .
H36B H 0.6197 0.5257 0.1646 0.043 Uiso 1 1 calc R . .
C37D C 0.6694(2) 0.6047(2) 0.21238(11) 0.0932(16) Uani 1 1 d . . .
H37B H 0.7116 0.6366 0.2193 0.112 Uiso 0.33 1 calc PR B 1
H37A H 0.6764 0.5902 0.2416 0.112 Uiso 0.33 1 calc PR B 1
H37D H 0.7116 0.6366 0.2193 0.112 Uiso 0.33 1 calc PR B 2
H37C H 0.6764 0.5902 0.2416 0.112 Uiso 0.33 1 calc PR B 2
H37F H 0.7116 0.6366 0.2193 0.112 Uiso 0.33 1 calc PR B 3
H37E H 0.6764 0.5902 0.2416 0.112 Uiso 0.33 1 calc PR B 3
C38D C 0.6106(3) 0.6288(2) 0.20505(17) 0.0969(15) Uani 0.33 1 d P C 1
H38A H 0.6211 0.6613 0.1909 0.116 Uiso 0.33 1 calc PR C 1
H38B H 0.5699 0.5985 0.1793 0.116 Uiso 0.33 1 calc PR C 1
C38F C 0.6106(3) 0.6288(2) 0.20505(17) 0.0969(15) Uani 0.33 1 d P C 2
H38C H 0.5807 0.6199 0.1702 0.116 Uiso 0.33 1 calc PR C 2
H38D H 0.6260 0.6709 0.2207 0.116 Uiso 0.33 1 calc PR C 2
C38G C 0.6106(3) 0.6288(2) 0.20505(17) 0.0969(15) Uani 0.33 1 d P C 3
H38E H 0.6325 0.6697 0.2248 0.116 Uiso 0.33 1 calc PR C 3
H38F H 0.5959 0.6299 0.1706 0.116 Uiso 0.33 1 calc PR C 3
C39D C 0.5884(4) 0.6497(3) 0.2436(3) 0.0356(14) Uiso 0.33 1 d P C 1
H39A H 0.5515 0.6661 0.2303 0.043 Uiso 0.33 1 calc PR C 1
H39B H 0.6274 0.6810 0.2699 0.043 Uiso 0.33 1 calc PR C 1
C39F C 0.5757(5) 0.5911(4) 0.2341(3) 0.053(2) Uiso 0.33 1 d P C 2
H39C H 0.5486 0.5515 0.2127 0.064 Uiso 0.33 1 calc PR C 2
H39D H 0.6114 0.5885 0.2632 0.064 Uiso 0.33 1 calc PR C 2
C39G C 0.5563(5) 0.6134(4) 0.2114(3) 0.055(2) Uiso 0.33 1 d P C 3
H39E H 0.5304 0.5731 0.1914 0.066 Uiso 0.33 1 calc PR C 3
H39F H 0.5282 0.6378 0.1996 0.066 Uiso 0.33 1 calc PR C 3
C40D C 0.5613(6) 0.6003(5) 0.2660(4) 0.047(3) Uiso 0.33 1 d P C 1
H40A H 0.5291 0.5661 0.2395 0.071 Uiso 0.33 1 calc PR C 1
H40B H 0.5379 0.6140 0.2864 0.071 Uiso 0.33 1 calc PR C 1
H40C H 0.6001 0.5903 0.2860 0.071 Uiso 0.33 1 calc PR C 1
C40F C 0.5302(5) 0.6200(4) 0.2492(4) 0.060(2) Uiso 0.33 1 d P C 2
H40D H 0.4934 0.6203 0.2201 0.089 Uiso 0.33 1 calc PR C 2
H40E H 0.5570 0.6598 0.2689 0.089 Uiso 0.33 1 calc PR C 2
H40F H 0.5103 0.5990 0.2685 0.089 Uiso 0.33 1 calc PR C 2
C40G C 0.5663(9) 0.6173(7) 0.2678(6) 0.082(5) Uiso 0.33 1 d P C 3
H40G H 0.5292 0.5866 0.2688 0.122 Uiso 0.33 1 calc PR C 3
H40H H 0.5652 0.6550 0.2835 0.122 Uiso 0.33 1 calc PR C 3
H40I H 0.6105 0.6126 0.2852 0.122 Uiso 0.33 1 calc PR C 3
C41D C 0.78355(11) 0.46971(10) 0.15560(9) 0.0356(5) Uani 1 1 d . . .
H41A H 0.8195 0.5013 0.1536 0.043 Uiso 1 1 calc R . .
H41B H 0.7976 0.4688 0.1901 0.043 Uiso 1 1 calc R . .
C42D C 0.78060(13) 0.41300(12) 0.12501(10) 0.0446(6) Uani 1 1 d . . .
H42A H 0.7629 0.4123 0.0901 0.054 Uiso 1 1 calc R . .
H42B H 0.7478 0.3810 0.1293 0.054 Uiso 1 1 calc R . .
C43D C 0.85030(14) 0.40256(13) 0.13798(10) 0.0484(6) Uani 1 1 d . . .
H43A H 0.8441 0.3654 0.1158 0.058 Uiso 1 1 calc R . .
H43B H 0.8819 0.4334 0.1316 0.058 Uiso 1 1 calc R . .
C44D C 0.88466(15) 0.40094(13) 0.19081(11) 0.0507(6) Uani 1 1 d . . .
H44A H 0.8998 0.4402 0.2130 0.061 Uiso 1 1 calc R . .
H44B H 0.8506 0.3754 0.1996 0.061 Uiso 1 1 calc R . .
C45D C 0.94658(14) 0.37919(12) 0.19826(10) 0.0479(6) Uani 1 1 d . . .
H45A H 0.9300 0.3382 0.1791 0.057 Uiso 1 1 calc R . .
H45B H 0.9770 0.4013 0.1848 0.057 Uiso 1 1 calc R . .
C46D C 0.98855(16) 0.38387(13) 0.25091(11) 0.0543(7) Uani 1 1 d . . .
H46A H 1.0167 0.3584 0.2516 0.081 Uiso 1 1 calc R . .
H46B H 0.9577 0.3724 0.2676 0.081 Uiso 1 1 calc R . .
H46C H 1.0183 0.4238 0.2675 0.081 Uiso 1 1 calc R . .
C47D C 0.7389(2) 0.65921(15) 0.05107(13) 0.0301(8) Uiso 0.643(6) 1 d PD D 1
H47A H 0.7565 0.6905 0.0377 0.036 Uiso 0.643(6) 1 calc PR D 1
H47B H 0.7760 0.6619 0.0818 0.036 Uiso 0.643(6) 1 calc PR D 1
C48D C 0.6781(3) 0.66780(17) 0.06226(14) 0.0361(9) Uiso 0.643(6) 1 d PD D 1
H48A H 0.6545 0.6327 0.0691 0.043 Uiso 0.643(6) 1 calc PR D 1
H48B H 0.6451 0.6736 0.0334 0.043 Uiso 0.643(6) 1 calc PR D 1
C49D C 0.7011(2) 0.72024(18) 0.10645(15) 0.0456(11) Uani 0.643(6) 1 d PD D 1
H49A H 0.7289 0.7121 0.1362 0.055 Uiso 0.643(6) 1 calc PR D 1
H49B H 0.7304 0.7541 0.1016 0.055 Uiso 0.643(6) 1 calc PR D 1
C50D C 0.6398(3) 0.7347(2) 0.11394(19) 0.0608(14) Uani 0.643(6) 1 d PD D 1
H50A H 0.6074 0.6993 0.1142 0.073 Uiso 0.643(6) 1 calc PR D 1
H50B H 0.6156 0.7478 0.0860 0.073 Uiso 0.643(6) 1 calc PR D 1
C51D C 0.6608(4) 0.7819(3) 0.1617(2) 0.090(2) Uani 0.643(6) 1 d PD D 1
H51A H 0.6190 0.7874 0.1655 0.109 Uiso 0.643(6) 1 calc PR D 1
H51B H 0.6850 0.7689 0.1897 0.109 Uiso 0.643(6) 1 calc PR D 1
C52D C 0.7066(5) 0.8390(3) 0.1630(3) 0.103(3) Uani 0.643(6) 1 d PD D 1
H52A H 0.6990 0.8411 0.1295 0.155 Uiso 0.643(6) 1 calc PR D 1
H52B H 0.7546 0.8423 0.1801 0.155 Uiso 0.643(6) 1 calc PR D 1
H52C H 0.6959 0.8706 0.1801 0.155 Uiso 0.643(6) 1 calc PR D 1
C47F C 0.7148(4) 0.6618(3) 0.0490(2) 0.0258(14) Uiso 0.357(6) 1 d PD D 2
H47C H 0.7531 0.6739 0.0813 0.031 Uiso 0.357(6) 1 calc PR D 2
H47D H 0.7233 0.6929 0.0331 0.031 Uiso 0.357(6) 1 calc PR D 2
C48F C 0.6503(4) 0.6600(3) 0.0583(2) 0.0313(15) Uiso 0.357(6) 1 d PD D 2
H48C H 0.6270 0.6199 0.0571 0.038 Uiso 0.357(6) 1 calc PR D 2
H48D H 0.6191 0.6708 0.0319 0.038 Uiso 0.357(6) 1 calc PR D 2
C49F C 0.6633(6) 0.7000(5) 0.1073(4) 0.069(3) Uiso 0.357(6) 1 d PD D 2
H49C H 0.6188 0.6951 0.1109 0.083 Uiso 0.357(6) 1 calc PR D 2
H49D H 0.6922 0.6873 0.1335 0.083 Uiso 0.357(6) 1 calc PR D 2
C50F C 0.6963(5) 0.7618(4) 0.1153(3) 0.062(3) Uiso 0.357(6) 1 d PD D 2
H50C H 0.6673 0.7752 0.0897 0.075 Uiso 0.357(6) 1 calc PR D 2
H50D H 0.7410 0.7673 0.1119 0.075 Uiso 0.357(6) 1 calc PR D 2
C51F C 0.7083(5) 0.7998(4) 0.1664(3) 0.049(2) Uiso 0.357(6) 1 d PD D 2
H51C H 0.6650 0.7924 0.1720 0.058 Uiso 0.357(6) 1 calc PR D 2
H51D H 0.7426 0.7913 0.1927 0.058 Uiso 0.357(6) 1 calc PR D 2
C52F C 0.7339(7) 0.8613(5) 0.1653(5) 0.067(3) Uiso 0.357(6) 1 d PD D 2
H52D H 0.7209 0.8629 0.1313 0.101 Uiso 0.357(6) 1 calc PR D 2
H52E H 0.7840 0.8761 0.1818 0.101 Uiso 0.357(6) 1 calc PR D 2
H52F H 0.7136 0.8850 0.1820 0.101 Uiso 0.357(6) 1 calc PR D 2
C53D C 0.78826(13) 0.60458(11) 0.00843(9) 0.0441(6) Uani 1 1 d D D .
H53A H 0.7989 0.6357 -0.0071 0.053 Uiso 1 1 calc R . .
H53B H 0.8253 0.6155 0.0411 0.053 Uiso 1 1 calc R . .
C54D C 0.78975(14) 0.54988(12) -0.02164(11) 0.0518(7) Uani 1 1 d D . .
H54A H 0.7796 0.5185 -0.0062 0.062 Uiso 0.643(9) 1 calc PR D 1
H54B H 0.7531 0.5388 -0.0545 0.062 Uiso 0.643(9) 1 calc PR D 1
H54C H 0.7796 0.5185 -0.0062 0.062 Uiso 0.357(9) 1 calc PR D 2
H54D H 0.7531 0.5388 -0.0545 0.062 Uiso 0.357(9) 1 calc PR D 2
C55D C 0.85721(15) 0.55497(15) -0.02705(11) 0.0611(8) Uani 0.643(9) 1 d PD D 1
H55A H 0.8637 0.5832 -0.0459 0.073 Uiso 0.643(9) 1 calc PR D 1
H55B H 0.8938 0.5720 0.0060 0.073 Uiso 0.643(9) 1 calc PR D 1
C56D C 0.8691(4) 0.5020(3) -0.0506(3) 0.078(2) Uiso 0.643(9) 1 d PD D 1
H56A H 0.8677 0.4751 -0.0300 0.094 Uiso 0.643(9) 1 calc PR D 1
H56B H 0.8305 0.4827 -0.0825 0.094 Uiso 0.643(9) 1 calc PR D 1
C57D C 0.9342(4) 0.5107(5) -0.0591(3) 0.088(3) Uani 0.643(9) 1 d PD D 1
H57A H 0.9728 0.5353 -0.0286 0.105 Uiso 0.643(9) 1 calc PR D 1
H57B H 0.9325 0.5314 -0.0845 0.105 Uiso 0.643(9) 1 calc PR D 1
C58D C 0.9477(4) 0.4537(4) -0.0752(2) 0.107(3) Uani 0.643(9) 1 d PD D 1
H58A H 0.9291 0.4403 -0.1110 0.161 Uiso 0.643(9) 1 calc PR D 1
H58B H 0.9253 0.4245 -0.0625 0.161 Uiso 0.643(9) 1 calc PR D 1
H58C H 0.9972 0.4601 -0.0625 0.161 Uiso 0.643(9) 1 calc PR D 1
C55F C 0.85721(15) 0.55497(15) -0.02705(11) 0.0611(8) Uani 0.357(9) 1 d PD D 2
H55C H 0.8713 0.5897 -0.0379 0.073 Uiso 0.357(9) 1 calc PR D 2
H55D H 0.8929 0.5594 0.0049 0.073 Uiso 0.357(9) 1 calc PR D 2
C56F C 0.8511(5) 0.5031(4) -0.0631(4) 0.054(3) Uiso 0.357(9) 1 d PD D 2
H56C H 0.8302 0.5071 -0.0963 0.065 Uiso 0.357(9) 1 calc PR D 2
H56D H 0.8196 0.4690 -0.0602 0.065 Uiso 0.357(9) 1 calc PR D 2
C57F C 0.9203(8) 0.4918(6) -0.0573(7) 0.061(4) Uiso 0.357(9) 1 d PD D 2
H57C H 0.9354 0.4780 -0.0279 0.073 Uiso 0.357(9) 1 calc PR D 2
H57D H 0.9127 0.4607 -0.0860 0.073 Uiso 0.357(9) 1 calc PR D 2
C58F C 0.9764(6) 0.5441(5) -0.0527(4) 0.066(3) Uiso 0.357(9) 1 d PD D 2
H58D H 0.9733 0.5471 -0.0853 0.099 Uiso 0.357(9) 1 calc PR D 2
H58E H 1.0210 0.5404 -0.0348 0.099 Uiso 0.357(9) 1 calc PR D 2
H58F H 0.9715 0.5788 -0.0348 0.099 Uiso 0.357(9) 1 calc PR D 2
C59D C 0.29796(11) 0.17520(9) 0.14720(8) 0.0312(4) Uani 1 1 d D D .
H59A H 0.2609 0.1421 0.1461 0.037 Uiso 1 1 calc R . .
H59B H 0.3333 0.1890 0.1808 0.037 Uiso 1 1 calc R . .
C60D C 0.26847(13) 0.22359(10) 0.13644(8) 0.0373(5) Uani 1 1 d D . .
H60A H 0.3052 0.2562 0.1366 0.045 Uiso 1 1 calc R D .
H60B H 0.2322 0.2094 0.1032 0.045 Uiso 1 1 calc R . .
C61D C 0.23857(13) 0.24585(11) 0.17206(9) 0.0411(5) Uani 1 1 d . D .
H61A H 0.2106 0.2693 0.1579 0.049 Uiso 1 1 calc R . .
H61B H 0.2076 0.2125 0.1763 0.049 Uiso 1 1 calc R . .
C62D C 0.29164(14) 0.28188(12) 0.22141(9) 0.0465(6) Uani 1 1 d . . .
H62A H 0.3260 0.3125 0.2170 0.056 Uiso 1 1 calc R D .
H62B H 0.3157 0.2572 0.2376 0.056 Uiso 1 1 calc R . .
C63D C 0.26049(14) 0.30995(12) 0.25457(10) 0.0482(6) Uani 1 1 d . D .
H63A H 0.2384 0.3361 0.2391 0.058 Uiso 1 1 calc R . .
H63B H 0.2245 0.2794 0.2576 0.058 Uiso 1 1 calc R . .
C64D C 0.31258(16) 0.34343(14) 0.30448(11) 0.0571(7) Uani 1 1 d . . .
H64A H 0.3516 0.3700 0.3016 0.086 Uiso 1 1 calc R D .
H64B H 0.3284 0.3167 0.3223 0.086 Uiso 1 1 calc R . .
H64C H 0.2919 0.3655 0.3222 0.086 Uiso 1 1 calc R . .
C65D C 0.35589(11) 0.10393(9) 0.12439(8) 0.0301(4) Uani 1 1 d . D .
H65A H 0.3869 0.1167 0.1593 0.036 Uiso 1 1 calc R . .
H65B H 0.3160 0.0713 0.1203 0.036 Uiso 1 1 calc R . .
C66D C 0.39366(12) 0.08210(10) 0.09410(9) 0.0355(5) Uani 1 1 d . . .
H66A H 0.3617 0.0661 0.0595 0.043 Uiso 1 1 calc R D .
H66B H 0.4316 0.1150 0.0961 0.043 Uiso 1 1 calc R . .
C67D C 0.42261(13) 0.03602(11) 0.11097(10) 0.0426(5) Uani 1 1 d . D .
H67A H 0.4522 0.0517 0.1461 0.051 Uiso 1 1 calc R . .
H67B H 0.3840 0.0027 0.1076 0.051 Uiso 1 1 calc R . .
C68D C 0.46365(16) 0.01440(13) 0.08428(12) 0.0573(7) Uani 1 1 d . . .
H68A H 0.4381 0.0061 0.0487 0.069 Uiso 1 1 calc R D .
H68B H 0.4683 -0.0223 0.0911 0.069 Uiso 1 1 calc R . .
C69D C 0.53451(17) 0.05638(15) 0.09816(14) 0.0660(8) Uani 1 1 d . D .
H69A H 0.5597 0.0656 0.1339 0.079 Uiso 1 1 calc R . .
H69B H 0.5300 0.0927 0.0904 0.079 Uiso 1 1 calc R . .
C70D C 0.5760(2) 0.0332(2) 0.07204(18) 0.0915(13) Uani 1 1 d . . .
H70A H 0.5509 0.0232 0.0366 0.137 Uiso 1 1 calc R D .
H70B H 0.5834 -0.0013 0.0813 0.137 Uiso 1 1 calc R . .
H70C H 0.6203 0.0627 0.0813 0.137 Uiso 1 1 calc R . .
C71D C 0.57264(11) 0.34213(9) 0.22739(7) 0.0292(4) Uani 1 1 d . D .
H71A H 0.5616 0.3120 0.2438 0.035 Uiso 1 1 calc R . .
H71B H 0.6205 0.3670 0.2470 0.035 Uiso 1 1 calc R . .
C72D C 0.52567(12) 0.37877(10) 0.22758(8) 0.0344(5) Uani 1 1 d . . .
H72A H 0.5301 0.4039 0.2059 0.041 Uiso 1 1 calc R D .
H72B H 0.4776 0.3529 0.2140 0.041 Uiso 1 1 calc R . .
C73D C 0.54095(12) 0.41639(11) 0.27805(8) 0.0380(5) Uani 1 1 d . D .
H73A H 0.5393 0.3915 0.3002 0.046 Uiso 1 1 calc R . .
H73B H 0.5881 0.4438 0.2908 0.046 Uiso 1 1 calc R . .
C74D C 0.49156(14) 0.45033(12) 0.27871(9) 0.0451(6) Uani 1 1 d . . .
H74A H 0.4908 0.4730 0.2547 0.054 Uiso 1 1 calc R D .
H74B H 0.4449 0.4228 0.2681 0.054 Uiso 1 1 calc R . .
C75D C 0.50926(18) 0.49111(14) 0.32827(11) 0.0597(8) Uani 1 1 d . D .
H75A H 0.5545 0.5205 0.3378 0.072 Uiso 1 1 calc R . .
H75B H 0.5134 0.4689 0.3528 0.072 Uiso 1 1 calc R . .
C76D C 0.4569(2) 0.52172(15) 0.32949(13) 0.0728(10) Uani 1 1 d . . .
H76A H 0.4268 0.5177 0.2960 0.109 Uiso 1 1 calc R D .
H76B H 0.4806 0.5628 0.3466 0.109 Uiso 1 1 calc R . .
H76C H 0.4294 0.5044 0.3466 0.109 Uiso 1 1 calc R . .
C77D C 0.61741(12) 0.27552(9) 0.18242(8) 0.0337(5) Uani 1 1 d . D .
H77A H 0.6634 0.3004 0.2064 0.040 Uiso 1 1 calc R . .
H77B H 0.6009 0.2445 0.1965 0.040 Uiso 1 1 calc R . .
C78D C 0.62508(14) 0.24770(11) 0.13586(9) 0.0443(6) Uani 1 1 d . . .
H78A H 0.6369 0.2778 0.1197 0.053 Uiso 1 1 calc R D .
H78B H 0.5805 0.2190 0.1132 0.053 Uiso 1 1 calc R . .
C79D C 0.68014(17) 0.21765(14) 0.14518(12) 0.0595(8) Uani 1 1 d . D .
H79A H 0.7235 0.2455 0.1704 0.071 Uiso 1 1 calc R . .
H79B H 0.6659 0.1853 0.1586 0.071 Uiso 1 1 calc R . .
C80D C 0.6939(2) 0.19409(16) 0.09999(15) 0.0749(10) Uani 1 1 d . . .
H80A H 0.6501 0.1680 0.0741 0.090 Uiso 1 1 calc R D .
H80B H 0.7249 0.1709 0.1085 0.090 Uiso 1 1 calc R . .
C81D C 0.7263(3) 0.24127(19) 0.07936(19) 0.0964(15) Uani 1 1 d . D .
H81A H 0.6936 0.2624 0.0681 0.116 Uiso 1 1 calc R . .
H81B H 0.7682 0.2693 0.1059 0.116 Uiso 1 1 calc R . .
C82D C 0.7450(4) 0.2172(3) 0.0371(3) 0.151(3) Uani 1 1 d . . .
H82A H 0.7079 0.2120 0.0061 0.227 Uiso 1 1 calc R D .
H82B H 0.7516 0.1798 0.0391 0.227 Uiso 1 1 calc R . .
H82C H 0.7875 0.2442 0.0390 0.227 Uiso 1 1 calc R . .


_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
C1A H1A 0.9500 . ?
C1A C2A 1.387(3) . ?
C1A C34A 1.387(3) . ?
C2A C3A 1.519(2) . ?
C2A C17A 1.406(3) . ?
C3A C4A 1.521(3) . ?
C3A C35A 1.546(3) . ?
C3A C41A 1.543(3) . ?
C4A C5A 1.386(3) . ?
C4A C16A 1.407(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.389(3) . ?
C6A C7A 1.517(3) . ?
C6A C14A 1.405(3) . ?
C7A C8A 1.520(3) . ?
C7A C47A 1.548(3) . ?
C7A C53A 1.539(3) . ?
C8A C9A 1.387(3) . ?
C8A C13A 1.405(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.392(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.391(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.390(3) . ?
C13A C14A 1.470(3) . ?
C14A C15A 1.394(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.394(3) . ?
C16A C17A 1.466(3) . ?
C17A C18A 1.396(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.392(3) . ?
C19A C20A 1.472(2) . ?
C19A C34A 1.409(2) . ?
C20A C21A 1.392(3) . ?
C20A C32A 1.407(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.399(3) . ?
C22A C23A 1.471(3) . ?
C22A C30A 1.408(3) . ?
C23A C24A 1.393(3) . ?
C23A C28A 1.404(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.387(3) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.393(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.389(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.385(3) . ?
C28A C29A 1.522(3) . ?
C29A C30A 1.523(3) . ?
C29A C59A 1.552(3) . ?
C29A C65A 1.546(3) . ?
C30A C31A 1.391(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.386(3) . ?
C32A C33A 1.519(2) . ?
C33A C34A 1.519(3) . ?
C33A C71A 1.555(3) . ?
C33A C77A 1.537(3) . ?
C35A H35E 0.9900 . ?
C35A H35F 0.9900 . ?
C35A C36A 1.522(3) . ?
C36A H36E 0.9900 . ?
C36A H36F 0.9900 . ?
C36A C37A 1.519(3) . ?
C37A H37I 0.9900 . ?
C37A H37J 0.9900 . ?
C37A C38A 1.521(3) . ?
C38A H38I 0.9900 . ?
C38A H38J 0.9900 . ?
C38A C39A 1.518(3) . ?
C39A H39I 0.9900 . ?
C39A H39J 0.9900 . ?
C39A C40A 1.525(4) . ?
C40A H40M 0.9800 . ?
C40A H40N 0.9800 . ?
C40A H40O 0.9800 . ?
C41A H41E 0.9900 . ?
C41A H41F 0.9900 . ?
C41A C42A 1.524(3) . ?
C42A H42E 0.9900 . ?
C42A H42F 0.9900 . ?
C42A C43A 1.513(3) . ?
C43A H43E 0.9900 . ?
C43A H43F 0.9900 . ?
C43A C44A 1.526(3) . ?
C44A H44E 0.9900 . ?
C44A H44F 0.9900 . ?
C44A C45A 1.510(3) . ?
C45A H45E 0.9900 . ?
C45A H45F 0.9900 . ?
C45A C46A 1.530(4) . ?
C46A H46G 0.9800 . ?
C46A H46H 0.9800 . ?
C46A H46I 0.9800 . ?
C47A H47G 0.9900 . ?
C47A H47H 0.9900 . ?
C47A C48A 1.529(3) . ?
C48A H48G 0.9900 . ?
C48A H48H 0.9900 . ?
C48A C49A 1.520(3) . ?
C49A H49G 0.9900 . ?
C49A H49H 0.9900 . ?
C49A C50A 1.517(3) . ?
C50A H50G 0.9900 . ?
C50A H50H 0.9900 . ?
C50A C51A 1.529(3) . ?
C51A H51G 0.9900 . ?
C51A H51H 0.9900 . ?
C51A C52A 1.517(4) . ?
C52A H52J 0.9800 . ?
C52A H52K 0.9800 . ?
C52A H52L 0.9800 . ?
C53A H53E 0.9900 . ?
C53A H53F 0.9900 . ?
C53A C54A 1.518(3) . ?
C54A H54G 0.9900 . ?
C54A H54H 0.9900 . ?
C54A C55A 1.531(3) . ?
C55A H55G 0.9900 . ?
C55A H55H 0.9900 . ?
C55A C56A 1.509(3) . ?
C56A H56G 0.9900 . ?
C56A H56H 0.9900 . ?
C56A C57A 1.530(3) . ?
C57A H57G 0.9900 . ?
C57A H57H 0.9900 . ?
C57A C58A 1.503(4) . ?
C58A H58J 0.9800 . ?
C58A H58K 0.9800 . ?
C58A H58L 0.9800 . ?
C59A H59E 0.9900 . ?
C59A H59F 0.9900 . ?
C59A C60A 1.528(3) . ?
C60A H60E 0.9900 . ?
C60A H60F 0.9900 . ?
C60A C61A 1.521(3) . ?
C61A H61E 0.9900 . ?
C61A H61F 0.9900 . ?
C61A C62A 1.523(3) . ?
C62A H62E 0.9900 . ?
C62A H62F 0.9900 . ?
C62A C63A 1.520(3) . ?
C63A H63E 0.9900 . ?
C63A H63F 0.9900 . ?
C63A C64A 1.525(3) . ?
C64A H64G 0.9800 . ?
C64A H64H 0.9800 . ?
C64A H64I 0.9800 . ?
C65A H65E 0.9900 . ?
C65A H65F 0.9900 . ?
C65A C66A 1.515(3) . ?
C66A H66E 0.9900 . ?
C66A H66F 0.9900 . ?
C66A C67A 1.528(3) . ?
C67A H67E 0.9900 . ?
C67A H67F 0.9900 . ?
C67A C68A 1.508(3) . ?
C68A H68E 0.9900 . ?
C68A H68F 0.9900 . ?
C68A C69A 1.523(4) . ?
C69A H69E 0.9900 . ?
C69A H69F 0.9900 . ?
C69A C70A 1.515(4) . ?
C70A H70G 0.9800 . ?
C70A H70H 0.9800 . ?
C70A H70I 0.9800 . ?
C71A H71E 0.9900 . ?
C71A H71F 0.9900 . ?
C71A C72A 1.521(3) . ?
C72A H72E 0.9900 . ?
C72A H72F 0.9900 . ?
C72A C73A 1.519(3) . ?
C73A H73E 0.9900 . ?
C73A H73F 0.9900 . ?
C73A C74A 1.517(4) . ?
C74A H74E 0.9900 . ?
C74A H74F 0.9900 . ?
C74A C75A 1.519(3) . ?
C75A H75E 0.9900 . ?
C75A H75F 0.9900 . ?
C75A C76A 1.510(5) . ?
C76A H76G 0.9800 . ?
C76A H76H 0.9800 . ?
C76A H76I 0.9800 . ?
C77A H77E 0.9900 . ?
C77A H77F 0.9900 . ?
C77A C78A 1.512(3) . ?
C78A H78E 0.9900 . ?
C78A H78F 0.9900 . ?
C78A C79A 1.494(3) . ?
C79A H79E 0.9900 . ?
C79A H79F 0.9900 . ?
C79A C80A 1.540(3) . ?
C80A H80E 0.9900 . ?
C80A H80F 0.9900 . ?
C80A C81A 1.491(4) . ?
C81A H81E 0.9900 . ?
C81A H81F 0.9900 . ?
C81A C82A 1.521(4) . ?
C82A H82G 0.9800 . ?
C82A H82H 0.9800 . ?
C82A H82I 0.9800 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.383(3) . ?
C1B C34B 1.386(3) . ?
C2B C3B 1.511(2) . ?
C2B C17B 1.403(3) . ?
C3B C4B 1.523(2) . ?
C3B C35B 1.549(3) . ?
C3B C41B 1.545(2) . ?
C4B C5B 1.388(3) . ?
C4B C16B 1.412(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.385(3) . ?
C6B C7B 1.524(2) . ?
C6B C14B 1.409(3) . ?
C7B C8B 1.523(3) . ?
C7B C47B 1.554(3) . ?
C7B C53B 1.537(3) . ?
C8B C9B 1.388(3) . ?
C8B C13B 1.404(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.390(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.391(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.392(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.389(3) . ?
C13B C14B 1.476(3) . ?
C14B C15B 1.395(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.395(3) . ?
C16B C17B 1.476(2) . ?
C17B C18B 1.398(2) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.397(3) . ?
C19B C20B 1.473(2) . ?
C19B C34B 1.403(3) . ?
C20B C21B 1.395(3) . ?
C20B C32B 1.411(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.396(3) . ?
C22B C23B 1.471(3) . ?
C22B C30B 1.412(3) . ?
C23B C24B 1.391(3) . ?
C23B C28B 1.402(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.392(3) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.390(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.391(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.389(3) . ?
C28B C29B 1.521(3) . ?
C29B C30B 1.515(2) . ?
C29B C59B 1.545(3) . ?
C29B C65B 1.545(3) . ?
C30B C31B 1.382(3) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.386(3) . ?
C32B C33B 1.520(3) . ?
C33B C34B 1.512(3) . ?
C33B C71B 1.542(3) . ?
C33B C77B 1.550(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.525(3) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.513(3) . ?
C37B H37G 0.9900 . ?
C37B H37H 0.9900 . ?
C37B C38B 1.521(3) . ?
C38B H38G 0.9900 . ?
C38B H38H 0.9900 . ?
C38B C39B 1.534(3) . ?
C39B H39G 0.9900 . ?
C39B H39H 0.9900 . ?
C39B C40B 1.501(4) . ?
C40B H40J 0.9800 . ?
C40B H40K 0.9800 . ?
C40B H40L 0.9800 . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B C42B 1.529(3) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.523(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.524(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.519(3) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.517(3) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47E 0.9900 . ?
C47B H47F 0.9900 . ?
C47B C48B 1.527(3) . ?
C48B H48E 0.9900 . ?
C48B H48F 0.9900 . ?
C48B C49B 1.521(3) . ?
C49B H49E 0.9900 . ?
C49B H49F 0.9900 . ?
C49B C50B 1.498(4) . ?
C50B H50E 0.9900 . ?
C50B H50F 0.9900 . ?
C50B C51B 1.512(4) . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?
C51B C52B 1.477(4) . ?
C52B H52G 0.9800 . ?
C52B H52H 0.9800 . ?
C52B H52I 0.9800 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.525(3) . ?
C54B H54E 0.9900 . ?
C54B H54F 0.9900 . ?
C54B C55B 1.520(3) . ?
C55B H55E 0.9900 . ?
C55B H55F 0.9900 . ?
C55B C56B 1.519(3) . ?
C56B H56E 0.9900 . ?
C56B H56F 0.9900 . ?
C56B C57B 1.525(3) . ?
C57B H57E 0.9900 . ?
C57B H57F 0.9900 . ?
C57B C58B 1.515(4) . ?
C58B H58G 0.9800 . ?
C58B H58H 0.9800 . ?
C58B H58I 0.9800 . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.531(3) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.523(3) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.523(3) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.520(3) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C63B C64B 1.517(3) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C65B C66B 1.531(3) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C66B C67B 1.526(3) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.524(3) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C68B C69B 1.525(3) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
C69B C70B 1.518(4) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71B C72B 1.520(3) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C72B C73B 1.534(4) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C73B C74B 1.522(4) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C74B C75B 1.451(5) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C75B C76B 1.563(5) . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C77B C78B 1.524(3) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C78B C79B 1.523(3) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C79B C80B 1.518(3) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C80B C81B 1.525(3) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.516(4) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.385(3) . ?
C1C C34C 1.385(3) . ?
C2C C3C 1.521(3) . ?
C2C C17C 1.405(3) . ?
C3C C4C 1.524(3) . ?
C3C C35C 1.603(4) . ?
C3C C35E 1.429(8) . ?
C3C C41C 1.531(3) . ?
C4C C5C 1.385(3) . ?
C4C C16C 1.410(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.383(3) . ?
C6C C7C 1.523(3) . ?
C6C C14C 1.409(3) . ?
C7C C8C 1.514(3) . ?
C7C C47C 1.547(3) . ?
C7C C53C 1.565(4) . ?
C7C C53E 1.530(9) . ?
C8C C9C 1.387(3) . ?
C8C C13C 1.402(3) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.393(4) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.392(4) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.393(3) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.391(3) . ?
C13C C14C 1.472(3) . ?
C14C C15C 1.391(3) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.394(3) . ?
C16C C17C 1.469(3) . ?
C17C C18C 1.394(3) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.393(3) . ?
C19C C20C 1.479(3) . ?
C19C C34C 1.407(3) . ?
C20C C21C 1.400(3) . ?
C20C C32C 1.406(3) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.395(3) . ?
C22C C23C 1.476(3) . ?
C22C C30C 1.406(3) . ?
C23C C24C 1.392(3) . ?
C23C C28C 1.408(3) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.391(3) . ?
C25C H25C 0.9500 . ?
C25C C26C 1.394(3) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.387(3) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.385(3) . ?
C28C C29C 1.518(3) . ?
C29C C30C 1.519(3) . ?
C29C C59C 1.541(3) . ?
C29C C65C 1.554(3) . ?
C30C C31C 1.387(3) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.385(3) . ?
C32C C33C 1.523(3) . ?
C33C C34C 1.511(3) . ?
C33C C71C 1.544(3) . ?
C33C C77C 1.548(3) . ?
C35C H35G 0.9900 . ?
C35C H35H 0.9900 . ?
C35C C36C 1.513(5) . ?
C36C H36G 0.9900 . ?
C36C H36H 0.9900 . ?
C36C C37C 1.517(4) . ?
C37C H37K 0.9900 . ?
C37C H37L 0.9900 . ?
C37C C38C 1.516(5) . ?
C38C H38K 0.9900 . ?
C38C H38L 0.9900 . ?
C38C C39C 1.531(5) . ?
C39C H39K 0.9900 . ?
C39C H39L 0.9900 . ?
C39C C40C 1.510(6) . ?
C40C H40P 0.9800 . ?
C40C H40Q 0.9800 . ?
C40C H40R 0.9800 . ?
C35E H35I 0.9900 . ?
C35E H35J 0.9900 . ?
C35E C36E 1.509(11) . ?
C36E H36I 0.9900 . ?
C36E H36J 0.9900 . ?
C36E C37E 1.537(11) . ?
C37E H37M 0.9900 . ?
C37E H37N 0.9900 . ?
C37E C38E 1.494(12) . ?
C38E H38M 0.9900 . ?
C38E H38N 0.9900 . ?
C38E C39E 1.538(12) . ?
C39E H39M 0.9900 . ?
C39E H39N 0.9900 . ?
C39E C40E 1.525(15) . ?
C40E H40S 0.9800 . ?
C40E H40T 0.9800 . ?
C40E H40U 0.9800 . ?
C41C H41G 0.9900 . ?
C41C H41H 0.9900 . ?
C41C C42C 1.511(4) . ?
C42C H42G 0.9900 . ?
C42C H42H 0.9900 . ?
C42C C43C 1.529(4) . ?
C43C H43G 0.9900 . ?
C43C H43H 0.9900 . ?
C43C C44C 1.476(5) . ?
C44C H44G 0.9900 . ?
C44C H44H 0.9900 . ?
C44C C45C 1.539(6) . ?
C45C H45G 0.9900 . ?
C45C H45H 0.9900 . ?
C45C C46C 1.408(7) . ?
C46C H46J 0.9800 . ?
C46C H46K 0.9800 . ?
C46C H46L 0.9800 . ?
C47C H47I 0.9900 . ?
C47C H47J 0.9900 . ?
C47C C48C 1.531(3) . ?
C48C H48I 0.9900 . ?
C48C H48J 0.9900 . ?
C48C C49C 1.522(3) . ?
C49C H49I 0.9900 . ?
C49C H49J 0.9900 . ?
C49C C50C 1.527(4) . ?
C50C H50I 0.9900 . ?
C50C H50J 0.9900 . ?
C50C C51C 1.528(4) . ?
C51C H51I 0.9900 . ?
C51C H51J 0.9900 . ?
C51C C52C 1.511(5) . ?
C52C H52M 0.9800 . ?
C52C H52N 0.9800 . ?
C52C H52O 0.9800 . ?
C53C H53G 0.9900 . ?
C53C H53H 0.9900 . ?
C53C C54C 1.515(5) . ?
C54C H54I 0.9900 . ?
C54C H54J 0.9900 . ?
C54C C55C 1.514(5) . ?
C55C H55I 0.9900 . ?
C55C H55J 0.9900 . ?
C55C C56C 1.527(5) . ?
C56C H56I 0.9900 . ?
C56C H56J 0.9900 . ?
C56C C57C 1.524(5) . ?
C57C H57I 0.9900 . ?
C57C H57J 0.9900 . ?
C57C C58C 1.504(6) . ?
C58C H58M 0.9800 . ?
C58C H58N 0.9800 . ?
C58C H58O 0.9800 . ?
C53E H53I 0.9900 . ?
C53E H53J 0.9900 . ?
C53E C54E 1.525(12) . ?
C54E H54K 0.9900 . ?
C54E H54L 0.9900 . ?
C54E C55E 1.517(12) . ?
C55E H55K 0.9900 . ?
C55E H55L 0.9900 . ?
C55E C56E 1.484(13) . ?
C56E H56K 0.9900 . ?
C56E H56L 0.9900 . ?
C56E C57E 1.505(15) . ?
C57E H57K 0.9900 . ?
C57E H57L 0.9900 . ?
C57E C58E 1.515(14) . ?
C58E H58P 0.9800 . ?
C58E H58Q 0.9800 . ?
C58E H58R 0.9800 . ?
C59C H59G 0.9900 . ?
C59C H59H 0.9900 . ?
C59C C60C 1.523(3) . ?
C60C H60G 0.9900 . ?
C60C H60H 0.9900 . ?
C60C C61C 1.523(3) . ?
C61C H61G 0.9900 . ?
C61C H61H 0.9900 . ?
C61C C62C 1.519(3) . ?
C62C H62G 0.9900 . ?
C62C H62H 0.9900 . ?
C62C C63C 1.523(3) . ?
C63C H63G 0.9900 . ?
C63C H63H 0.9900 . ?
C63C C64C 1.505(5) . ?
C64C H64J 0.9800 . ?
C64C H64K 0.9800 . ?
C64C H64L 0.9800 . ?
C65C H65G 0.9900 . ?
C65C H65H 0.9900 . ?
C65C C66C 1.524(3) . ?
C66C H66G 0.9900 . ?
C66C H66H 0.9900 . ?
C66C C67C 1.528(3) . ?
C67C H67G 0.9900 . ?
C67C H67H 0.9900 . ?
C67C C68C 1.518(3) . ?
C68C H68G 0.9900 . ?
C68C H68H 0.9900 . ?
C68C C69C 1.532(3) . ?
C69C H69G 0.9900 . ?
C69C H69H 0.9900 . ?
C69C C70C 1.512(4) . ?
C70C H70J 0.9800 . ?
C70C H70K 0.9800 . ?
C70C H70L 0.9800 . ?
C71C H71G 0.9900 . ?
C71C H71H 0.9900 . ?
C71C C72C 1.527(3) . ?
C72C H72G 0.9900 . ?
C72C H72H 0.9900 . ?
C72C C73C 1.518(3) . ?
C73C H73G 0.9900 . ?
C73C H73H 0.9900 . ?
C73C C74C 1.528(3) . ?
C74C H74G 0.9900 . ?
C74C H74H 0.9900 . ?
C74C C75C 1.517(3) . ?
C75C H75G 0.9900 . ?
C75C H75H 0.9900 . ?
C75C C76C 1.519(4) . ?
C76C H76J 0.9800 . ?
C76C H76K 0.9800 . ?
C76C H76L 0.9800 . ?
C77C H77G 0.9900 . ?
C77C H77H 0.9900 . ?
C77C C78C 1.524(3) . ?
C78C H78G 0.9900 . ?
C78C H78H 0.9900 . ?
C78C H78I 0.9900 . ?
C78C H78J 0.9900 . ?
C78C C79C 1.502(3) . ?
C79C H79G 0.9900 . ?
C79C H79H 0.9900 . ?
C79C C80C 1.530(3) . ?
C80C H80G 0.9900 . ?
C80C H80H 0.9900 . ?
C80C C81C 1.497(5) . ?
C81C H81G 0.9900 . ?
C81C H81H 0.9900 . ?
C81C C82C 1.529(5) . ?
C82C H82J 0.9800 . ?
C82C H82K 0.9800 . ?
C82C H82L 0.9800 . ?
C80E H80I 0.9900 . ?
C80E H80J 0.9900 . ?
C80E C81E 1.495(14) . ?
C81E H81I 0.9900 . ?
C81E H81J 0.9900 . ?
C81E C82E 1.532(14) . ?
C82E H82M 0.9800 . ?
C82E H82N 0.9800 . ?
C82E H82O 0.9800 . ?
C1D H1D 0.9500 . ?
C1D C2D 1.383(3) . ?
C1D C34D 1.380(3) . ?
C2D C3D 1.520(3) . ?
C2D C17D 1.405(3) . ?
C3D C4D 1.514(3) . ?
C3D C35D 1.543(3) . ?
C3D C41D 1.546(3) . ?
C4D C5D 1.385(3) . ?
C4D C16D 1.411(3) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.390(3) . ?
C6D C7D 1.519(3) . ?
C6D C14D 1.407(3) . ?
C7D C8D 1.524(3) . ?
C7D C47D 1.496(4) . ?
C7D C47F 1.698(7) . ?
C7D C53D 1.538(4) . ?
C8D C9D 1.384(3) . ?
C8D C13D 1.410(3) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.392(3) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.392(3) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.393(3) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.389(3) . ?
C13D C14D 1.468(3) . ?
C14D C15D 1.397(3) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.396(3) . ?
C16D C17D 1.471(3) . ?
C17D C18D 1.396(3) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.394(3) . ?
C19D C20D 1.470(3) . ?
C19D C34D 1.407(3) . ?
C20D C21D 1.394(3) . ?
C20D C32D 1.410(3) . ?
C21D H21D 0.9500 . ?
C21D C22D 1.394(3) . ?
C22D C23D 1.476(3) . ?
C22D C30D 1.403(3) . ?
C23D C24D 1.389(3) . ?
C23D C28D 1.403(3) . ?
C24D H24D 0.9500 . ?
C24D C25D 1.397(3) . ?
C25D H25D 0.9500 . ?
C25D C26D 1.391(3) . ?
C26D H26D 0.9500 . ?
C26D C27D 1.385(3) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.390(3) . ?
C28D C29D 1.518(3) . ?
C29D C30D 1.518(3) . ?
C29D C59D 1.551(3) . ?
C29D C65D 1.537(3) . ?
C30D C31D 1.388(3) . ?
C31D H31D 0.9500 . ?
C31D C32D 1.380(3) . ?
C32D C33D 1.516(3) . ?
C33D C34D 1.514(3) . ?
C33D C71D 1.538(3) . ?
C33D C77D 1.557(3) . ?
C35D H35A 0.9900 . ?
C35D H35B 0.9900 . ?
C35D C36D 1.527(3) . ?
C36D H36A 0.9900 . ?
C36D H36B 0.9900 . ?
C36D C37D 1.464(4) . ?
C37D H37B 0.9900 . ?
C37D H37A 0.9900 . ?
C37D H37D 0.9900 . ?
C37D H37C 0.9900 . ?
C37D H37F 0.9900 . ?
C37D H37E 0.9900 . ?
C37D C38D 1.510(5) . ?
C38D H38A 0.9900 . ?
C38D H38B 0.9900 . ?
C38D C39D 1.455(8) . ?
C39D H39A 0.9900 . ?
C39D H39B 0.9900 . ?
C39D C40D 1.582(13) . ?
C39F H39C 0.9900 . ?
C39F H39D 0.9900 . ?
C39F C40F 1.490(13) . ?
C39G H39E 0.9900 . ?
C39G H39F 0.9900 . ?
C39G C40G 1.622(19) . ?
C40D H40A 0.9800 . ?
C40D H40B 0.9800 . ?
C40D H40C 0.9800 . ?
C40F H40D 0.9800 . ?
C40F H40E 0.9800 . ?
C40F H40F 0.9800 . ?
C40G H40G 0.9800 . ?
C40G H40H 0.9800 . ?
C40G H40I 0.9800 . ?
C41D H41A 0.9900 . ?
C41D H41B 0.9900 . ?
C41D C42D 1.515(3) . ?
C42D H42A 0.9900 . ?
C42D H42B 0.9900 . ?
C42D C43D 1.536(4) . ?
C43D H43A 0.9900 . ?
C43D H43B 0.9900 . ?
C43D C44D 1.535(4) . ?
C44D H44A 0.9900 . ?
C44D H44B 0.9900 . ?
C44D C45D 1.534(4) . ?
C45D H45A 0.9900 . ?
C45D H45B 0.9900 . ?
C45D C46D 1.519(4) . ?
C46D H46A 0.9800 . ?
C46D H46B 0.9800 . ?
C46D H46C 0.9800 . ?
C47D H47A 0.9900 . ?
C47D H47B 0.9900 . ?
C47D C48D 1.520(5) . ?
C48D H48A 0.9900 . ?
C48D H48B 0.9900 . ?
C48D C49D 1.536(5) . ?
C49D H49A 0.9900 . ?
C49D H49B 0.9900 . ?
C49D C50D 1.534(6) . ?
C50D H50A 0.9900 . ?
C50D H50B 0.9900 . ?
C50D C51D 1.540(7) . ?
C51D H51A 0.9900 . ?
C51D H51B 0.9900 . ?
C51D C52D 1.508(10) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C47F H47C 0.9900 . ?
C47F H47D 0.9900 . ?
C47F C48F 1.509(9) . ?
C48F H48C 0.9900 . ?
C48F H48D 0.9900 . ?
C48F C49F 1.523(11) . ?
C49F H49C 0.9900 . ?
C49F H49D 0.9900 . ?
C49F C50F 1.468(13) . ?
C50F H50C 0.9900 . ?
C50F H50D 0.9900 . ?
C50F C51F 1.560(12) . ?
C51F H51C 0.9900 . ?
C51F H51D 0.9900 . ?
C51F C52F 1.506(12) . ?
C52F H52D 0.9800 . ?
C52F H52E 0.9800 . ?
C52F H52F 0.9800 . ?
C53D H53A 0.9900 . ?
C53D H53B 0.9900 . ?
C53D C54D 1.507(4) . ?
C54D H54A 0.9900 . ?
C54D H54B 0.9900 . ?
C54D H54C 0.9900 . ?
C54D H54D 0.9900 . ?
C54D C55D 1.506(4) . ?
C55D H55A 0.9900 . ?
C55D H55B 0.9900 . ?
C55D C56D 1.501(7) . ?
C56D H56A 0.9900 . ?
C56D H56B 0.9900 . ?
C56D C57D 1.489(10) . ?
C57D H57A 0.9900 . ?
C57D H57B 0.9900 . ?
C57D C58D 1.540(11) . ?
C58D H58A 0.9800 . ?
C58D H58B 0.9800 . ?
C58D H58C 0.9800 . ?
C56F H56C 0.9900 . ?
C56F H56D 0.9900 . ?
C56F C57F 1.556(15) . ?
C57F H57C 0.9900 . ?
C57F H57D 0.9900 . ?
C57F C58F 1.502(14) . ?
C58F H58D 0.9800 . ?
C58F H58E 0.9800 . ?
C58F H58F 0.9800 . ?
C59D H59A 0.9900 . ?
C59D H59B 0.9900 . ?
C59D C60D 1.527(3) . ?
C60D H60A 0.9900 . ?
C60D H60B 0.9900 . ?
C60D C61D 1.514(3) . ?
C61D H61A 0.9900 . ?
C61D H61B 0.9900 . ?
C61D C62D 1.505(4) . ?
C62D H62A 0.9900 . ?
C62D H62B 0.9900 . ?
C62D C63D 1.536(4) . ?
C63D H63A 0.9900 . ?
C63D H63B 0.9900 . ?
C63D C64D 1.495(4) . ?
C64D H64A 0.9800 . ?
C64D H64B 0.9800 . ?
C64D H64C 0.9800 . ?
C65D H65A 0.9900 . ?
C65D H65B 0.9900 . ?
C65D C66D 1.525(3) . ?
C66D H66A 0.9900 . ?
C66D H66B 0.9900 . ?
C66D C67D 1.519(3) . ?
C67D H67A 0.9900 . ?
C67D H67B 0.9900 . ?
C67D C68D 1.508(4) . ?
C68D H68A 0.9900 . ?
C68D H68B 0.9900 . ?
C68D C69D 1.514(4) . ?
C69D H69A 0.9900 . ?
C69D H69B 0.9900 . ?
C69D C70D 1.521(5) . ?
C70D H70A 0.9800 . ?
C70D H70B 0.9800 . ?
C70D H70C 0.9800 . ?
C71D H71A 0.9900 . ?
C71D H71B 0.9900 . ?
C71D C72D 1.523(3) . ?
C72D H72A 0.9900 . ?
C72D H72B 0.9900 . ?
C72D C73D 1.521(3) . ?
C73D H73A 0.9900 . ?
C73D H73B 0.9900 . ?
C73D C74D 1.519(4) . ?
C74D H74A 0.9900 . ?
C74D H74B 0.9900 . ?
C74D C75D 1.519(4) . ?
C75D H75A 0.9900 . ?
C75D H75B 0.9900 . ?
C75D C76D 1.520(5) . ?
C76D H76A 0.9800 . ?
C76D H76B 0.9800 . ?
C76D H76C 0.9800 . ?
C77D H77A 0.9900 . ?
C77D H77B 0.9900 . ?
C77D C78D 1.528(3) . ?
C78D H78A 0.9900 . ?
C78D H78B 0.9900 . ?
C78D C79D 1.535(4) . ?
C79D H79A 0.9900 . ?
C79D H79B 0.9900 . ?
C79D C80D 1.533(5) . ?
C80D H80A 0.9900 . ?
C80D H80B 0.9900 . ?
C80D C81D 1.548(5) . ?
C81D H81A 0.9900 . ?
C81D H81B 0.9900 . ?
C81D C82D 1.524(6) . ?
C82D H82A 0.9800 . ?
C82D H82B 0.9800 . ?
C82D H82C 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
C2A C1A H1A 120.9 . . ?
C34A C1A H1A 120.9 . . ?
C34A C1A C2A 118.23(17) . . ?
C1A C2A C3A 127.77(17) . . ?
C1A C2A C17A 120.86(17) . . ?
C17A C2A C3A 111.20(16) . . ?
C2A C3A C4A 101.20(14) . . ?
C2A C3A C35A 111.08(15) . . ?
C2A C3A C41A 112.67(15) . . ?
C4A C3A C35A 111.92(15) . . ?
C4A C3A C41A 111.06(15) . . ?
C41A C3A C35A 108.81(15) . . ?
C5A C4A C3A 127.72(17) . . ?
C5A C4A C16A 121.28(17) . . ?
C16A C4A C3A 111.00(16) . . ?
C4A C5A H5A 121.0 . . ?
C4A C5A C6A 118.04(17) . . ?
C6A C5A H5A 121.0 . . ?
C5A C6A C7A 127.69(17) . . ?
C5A C6A C14A 120.87(17) . . ?
C14A C6A C7A 111.43(16) . . ?
C6A C7A C8A 101.12(15) . . ?
C6A C7A C47A 111.36(16) . . ?
C6A C7A C53A 110.83(16) . . ?
C8A C7A C47A 110.21(16) . . ?
C8A C7A C53A 112.63(16) . . ?
C53A C7A C47A 110.40(16) . . ?
C9A C8A C7A 128.33(18) . . ?
C9A C8A C13A 120.49(18) . . ?
C13A C8A C7A 111.10(16) . . ?
C8A C9A H9A 120.6 . . ?
C8A C9A C10A 118.88(19) . . ?
C10A C9A H9A 120.6 . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.69(19) . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A C10A 120.78(19) . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A H12A 120.6 . . ?
C13A C12A C11A 118.72(19) . . ?
C13A C12A H12A 120.6 . . ?
C8A C13A C14A 108.35(17) . . ?
C12A C13A C8A 120.43(18) . . ?
C12A C13A C14A 131.15(18) . . ?
C6A C14A C13A 107.96(16) . . ?
C15A C14A C6A 121.37(17) . . ?
C15A C14A C13A 130.65(17) . . ?
C14A C15A H15A 121.3 . . ?
C14A C15A C16A 117.48(17) . . ?
C16A C15A H15A 121.3 . . ?
C4A C16A C17A 108.35(16) . . ?
C15A C16A C4A 120.93(17) . . ?
C15A C16A C17A 130.65(17) . . ?
C2A C17A C16A 108.23(16) . . ?
C18A C17A C2A 121.23(17) . . ?
C18A C17A C16A 130.47(17) . . ?
C17A C18A H18A 121.2 . . ?
C19A C18A C17A 117.58(16) . . ?
C19A C18A H18A 121.2 . . ?
C18A C19A C20A 130.95(16) . . ?
C18A C19A C34A 121.02(17) . . ?
C34A C19A C20A 107.97(16) . . ?
C21A C20A C19A 130.79(17) . . ?
C21A C20A C32A 120.93(17) . . ?
C32A C20A C19A 108.27(15) . . ?
C20A C21A H21A 121.3 . . ?
C20A C21A C22A 117.39(17) . . ?
C22A C21A H21A 121.3 . . ?
C21A C22A C23A 130.24(17) . . ?
C21A C22A C30A 121.53(17) . . ?
C30A C22A C23A 108.21(16) . . ?
C24A C23A C22A 130.84(18) . . ?
C24A C23A C28A 120.87(18) . . ?
C28A C23A C22A 108.26(17) . . ?
C23A C24A H24A 120.7 . . ?
C25A C24A C23A 118.55(19) . . ?
C25A C24A H24A 120.7 . . ?
C24A C25A H25A 119.7 . . ?
C24A C25A C26A 120.63(19) . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A C25A 120.83(19) . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A H27A 120.5 . . ?
C28A C27A C26A 119.1(2) . . ?
C28A C27A H27A 120.5 . . ?
C23A C28A C29A 111.26(16) . . ?
C27A C28A C23A 120.05(19) . . ?
C27A C28A C29A 128.63(19) . . ?
C28A C29A C30A 101.12(15) . . ?
C28A C29A C59A 108.52(16) . . ?
C28A C29A C65A 112.22(17) . . ?
C30A C29A C59A 114.28(16) . . ?
C30A C29A C65A 110.77(16) . . ?
C65A C29A C59A 109.70(16) . . ?
C22A C30A C29A 111.08(16) . . ?
C31A C30A C22A 120.60(17) . . ?
C31A C30A C29A 128.21(17) . . ?
C30A C31A H31A 121.0 . . ?
C32A C31A C30A 117.98(17) . . ?
C32A C31A H31A 121.0 . . ?
C20A C32A C33A 111.03(15) . . ?
C31A C32A C20A 121.57(17) . . ?
C31A C32A C33A 127.40(17) . . ?
C32A C33A C71A 109.99(15) . . ?
C32A C33A C77A 113.87(16) . . ?
C34A C33A C32A 101.28(14) . . ?
C34A C33A C71A 108.74(15) . . ?
C34A C33A C77A 114.04(16) . . ?
C77A C33A C71A 108.67(15) . . ?
C1A C34A C19A 121.02(17) . . ?
C1A C34A C33A 127.57(16) . . ?
C19A C34A C33A 111.00(16) . . ?
C3A C35A H35E 108.4 . . ?
C3A C35A H35F 108.4 . . ?
H35E C35A H35F 107.5 . . ?
C36A C35A C3A 115.50(16) . . ?
C36A C35A H35E 108.4 . . ?
C36A C35A H35F 108.4 . . ?
C35A C36A H36E 109.0 . . ?
C35A C36A H36F 109.0 . . ?
H36E C36A H36F 107.8 . . ?
C37A C36A C35A 113.09(17) . . ?
C37A C36A H36E 109.0 . . ?
C37A C36A H36F 109.0 . . ?
C36A C37A H37I 108.9 . . ?
C36A C37A H37J 108.9 . . ?
C36A C37A C38A 113.58(19) . . ?
H37I C37A H37J 107.7 . . ?
C38A C37A H37I 108.9 . . ?
C38A C37A H37J 108.9 . . ?
C37A C38A H38I 108.8 . . ?
C37A C38A H38J 108.8 . . ?
H38I C38A H38J 107.7 . . ?
C39A C38A C37A 113.8(2) . . ?
C39A C38A H38I 108.8 . . ?
C39A C38A H38J 108.8 . . ?
C38A C39A H39I 109.1 . . ?
C38A C39A H39J 109.1 . . ?
C38A C39A C40A 112.6(2) . . ?
H39I C39A H39J 107.8 . . ?
C40A C39A H39I 109.1 . . ?
C40A C39A H39J 109.1 . . ?
C39A C40A H40M 109.5 . . ?
C39A C40A H40N 109.5 . . ?
C39A C40A H40O 109.5 . . ?
H40M C40A H40N 109.5 . . ?
H40M C40A H40O 109.5 . . ?
H40N C40A H40O 109.5 . . ?
C3A C41A H41E 108.6 . . ?
C3A C41A H41F 108.6 . . ?
H41E C41A H41F 107.6 . . ?
C42A C41A C3A 114.45(15) . . ?
C42A C41A H41E 108.6 . . ?
C42A C41A H41F 108.6 . . ?
C41A C42A H42E 108.8 . . ?
C41A C42A H42F 108.8 . . ?
H42E C42A H42F 107.7 . . ?
C43A C42A C41A 113.78(17) . . ?
C43A C42A H42E 108.8 . . ?
C43A C42A H42F 108.8 . . ?
C42A C43A H43E 109.0 . . ?
C42A C43A H43F 109.0 . . ?
C42A C43A C44A 112.73(19) . . ?
H43E C43A H43F 107.8 . . ?
C44A C43A H43E 109.0 . . ?
C44A C43A H43F 109.0 . . ?
C43A C44A H44E 108.9 . . ?
C43A C44A H44F 108.9 . . ?
H44E C44A H44F 107.7 . . ?
C45A C44A C43A 113.4(2) . . ?
C45A C44A H44E 108.9 . . ?
C45A C44A H44F 108.9 . . ?
C44A C45A H45E 109.0 . . ?
C44A C45A H45F 109.0 . . ?
C44A C45A C46A 113.0(3) . . ?
H45E C45A H45F 107.8 . . ?
C46A C45A H45E 109.0 . . ?
C46A C45A H45F 109.0 . . ?
C45A C46A H46G 109.5 . . ?
C45A C46A H46H 109.5 . . ?
C45A C46A H46I 109.5 . . ?
H46G C46A H46H 109.5 . . ?
H46G C46A H46I 109.5 . . ?
H46H C46A H46I 109.5 . . ?
C7A C47A H47G 108.8 . . ?
C7A C47A H47H 108.8 . . ?
H47G C47A H47H 107.7 . . ?
C48A C47A C7A 113.84(16) . . ?
C48A C47A H47G 108.8 . . ?
C48A C47A H47H 108.8 . . ?
C47A C48A H48G 108.7 . . ?
C47A C48A H48H 108.7 . . ?
H48G C48A H48H 107.6 . . ?
C49A C48A C47A 114.16(17) . . ?
C49A C48A H48G 108.7 . . ?
C49A C48A H48H 108.7 . . ?
C48A C49A H49G 109.0 . . ?
C48A C49A H49H 109.0 . . ?
H49G C49A H49H 107.8 . . ?
C50A C49A C48A 112.71(18) . . ?
C50A C49A H49G 109.0 . . ?
C50A C49A H49H 109.0 . . ?
C49A C50A H50G 109.0 . . ?
C49A C50A H50H 109.0 . . ?
C49A C50A C51A 113.1(2) . . ?
H50G C50A H50H 107.8 . . ?
C51A C50A H50G 109.0 . . ?
C51A C50A H50H 109.0 . . ?
C50A C51A H51G 109.1 . . ?
C50A C51A H51H 109.1 . . ?
H51G C51A H51H 107.8 . . ?
C52A C51A C50A 112.5(3) . . ?
C52A C51A H51G 109.1 . . ?
C52A C51A H51H 109.1 . . ?
C51A C52A H52J 109.5 . . ?
C51A C52A H52K 109.5 . . ?
C51A C52A H52L 109.5 . . ?
H52J C52A H52K 109.5 . . ?
H52J C52A H52L 109.5 . . ?
H52K C52A H52L 109.5 . . ?
C7A C53A H53E 108.5 . . ?
C7A C53A H53F 108.5 . . ?
H53E C53A H53F 107.5 . . ?
C54A C53A C7A 115.10(17) . . ?
C54A C53A H53E 108.5 . . ?
C54A C53A H53F 108.5 . . ?
C53A C54A H54G 109.1 . . ?
C53A C54A H54H 109.1 . . ?
C53A C54A C55A 112.44(19) . . ?
H54G C54A H54H 107.8 . . ?
C55A C54A H54G 109.1 . . ?
C55A C54A H54H 109.1 . . ?
C54A C55A H55G 109.1 . . ?
C54A C55A H55H 109.1 . . ?
H55G C55A H55H 107.8 . . ?
C56A C55A C54A 112.60(19) . . ?
C56A C55A H55G 109.1 . . ?
C56A C55A H55H 109.1 . . ?
C55A C56A H56G 108.7 . . ?
C55A C56A H56H 108.7 . . ?
C55A C56A C57A 114.3(2) . . ?
H56G C56A H56H 107.6 . . ?
C57A C56A H56G 108.7 . . ?
C57A C56A H56H 108.7 . . ?
C56A C57A H57G 108.5 . . ?
C56A C57A H57H 108.5 . . ?
H57G C57A H57H 107.5 . . ?
C58A C57A C56A 115.1(2) . . ?
C58A C57A H57G 108.5 . . ?
C58A C57A H57H 108.5 . . ?
C57A C58A H58J 109.5 . . ?
C57A C58A H58K 109.5 . . ?
C57A C58A H58L 109.5 . . ?
H58J C58A H58K 109.5 . . ?
H58J C58A H58L 109.5 . . ?
H58K C58A H58L 109.5 . . ?
C29A C59A H59E 107.9 . . ?
C29A C59A H59F 107.9 . . ?
H59E C59A H59F 107.2 . . ?
C60A C59A C29A 117.81(17) . . ?
C60A C59A H59E 107.9 . . ?
C60A C59A H59F 107.9 . . ?
C59A C60A H60E 109.2 . . ?
C59A C60A H60F 109.2 . . ?
H60E C60A H60F 107.9 . . ?
C61A C60A C59A 112.14(17) . . ?
C61A C60A H60E 109.2 . . ?
C61A C60A H60F 109.2 . . ?
C60A C61A H61E 108.9 . . ?
C60A C61A H61F 108.9 . . ?
C60A C61A C62A 113.21(18) . . ?
H61E C61A H61F 107.7 . . ?
C62A C61A H61E 108.9 . . ?
C62A C61A H61F 108.9 . . ?
C61A C62A H62E 108.7 . . ?
C61A C62A H62F 108.7 . . ?
H62E C62A H62F 107.6 . . ?
C63A C62A C61A 114.4(2) . . ?
C63A C62A H62E 108.7 . . ?
C63A C62A H62F 108.7 . . ?
C62A C63A H63E 109.1 . . ?
C62A C63A H63F 109.1 . . ?
C62A C63A C64A 112.7(2) . . ?
H63E C63A H63F 107.8 . . ?
C64A C63A H63E 109.1 . . ?
C64A C63A H63F 109.1 . . ?
C63A C64A H64G 109.5 . . ?
C63A C64A H64H 109.5 . . ?
C63A C64A H64I 109.5 . . ?
H64G C64A H64H 109.5 . . ?
H64G C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C29A C65A H65E 108.3 . . ?
C29A C65A H65F 108.3 . . ?
H65E C65A H65F 107.4 . . ?
C66A C65A C29A 115.98(17) . . ?
C66A C65A H65E 108.3 . . ?
C66A C65A H65F 108.3 . . ?
C65A C66A H66E 109.4 . . ?
C65A C66A H66F 109.4 . . ?
C65A C66A C67A 111.17(19) . . ?
H66E C66A H66F 108.0 . . ?
C67A C66A H66E 109.4 . . ?
C67A C66A H66F 109.4 . . ?
C66A C67A H67E 108.7 . . ?
C66A C67A H67F 108.7 . . ?
H67E C67A H67F 107.6 . . ?
C68A C67A C66A 114.0(2) . . ?
C68A C67A H67E 108.7 . . ?
C68A C67A H67F 108.7 . . ?
C67A C68A H68E 108.8 . . ?
C67A C68A H68F 108.8 . . ?
C67A C68A C69A 113.8(2) . . ?
H68E C68A H68F 107.7 . . ?
C69A C68A H68E 108.8 . . ?
C69A C68A H68F 108.8 . . ?
C68A C69A H69E 109.0 . . ?
C68A C69A H69F 109.0 . . ?
H69E C69A H69F 107.8 . . ?
C70A C69A C68A 112.7(3) . . ?
C70A C69A H69E 109.0 . . ?
C70A C69A H69F 109.0 . . ?
C69A C70A H70G 109.5 . . ?
C69A C70A H70H 109.5 . . ?
C69A C70A H70I 109.5 . . ?
H70G C70A H70H 109.5 . . ?
H70G C70A H70I 109.5 . . ?
H70H C70A H70I 109.5 . . ?
C33A C71A H71E 108.7 . . ?
C33A C71A H71F 108.7 . . ?
H71E C71A H71F 107.6 . . ?
C72A C71A C33A 114.20(16) . . ?
C72A C71A H71E 108.7 . . ?
C72A C71A H71F 108.7 . . ?
C71A C72A H72E 108.4 . . ?
C71A C72A H72F 108.4 . . ?
H72E C72A H72F 107.5 . . ?
C73A C72A C71A 115.32(18) . . ?
C73A C72A H72E 108.4 . . ?
C73A C72A H72F 108.4 . . ?
C72A C73A H73E 109.4 . . ?
C72A C73A H73F 109.4 . . ?
H73E C73A H73F 108.0 . . ?
C74A C73A C72A 111.30(19) . . ?
C74A C73A H73E 109.4 . . ?
C74A C73A H73F 109.4 . . ?
C73A C74A H74E 108.5 . . ?
C73A C74A H74F 108.5 . . ?
C73A C74A C75A 115.0(2) . . ?
H74E C74A H74F 107.5 . . ?
C75A C74A H74E 108.5 . . ?
C75A C74A H74F 108.5 . . ?
C74A C75A H75E 109.1 . . ?
C74A C75A H75F 109.1 . . ?
H75E C75A H75F 107.9 . . ?
C76A C75A C74A 112.3(3) . . ?
C76A C75A H75E 109.1 . . ?
C76A C75A H75F 109.1 . . ?
C75A C76A H76G 109.5 . . ?
C75A C76A H76H 109.5 . . ?
C75A C76A H76I 109.5 . . ?
H76G C76A H76H 109.5 . . ?
H76G C76A H76I 109.5 . . ?
H76H C76A H76I 109.5 . . ?
C33A C77A H77E 107.8 . . ?
C33A C77A H77F 107.8 . . ?
H77E C77A H77F 107.2 . . ?
C78A C77A C33A 117.93(17) . . ?
C78A C77A H77E 107.8 . . ?
C78A C77A H77F 107.8 . . ?
C77A C78A H78E 108.3 . . ?
C77A C78A H78F 108.3 . . ?
H78E C78A H78F 107.4 . . ?
C79A C78A C77A 115.86(19) . . ?
C79A C78A H78E 108.3 . . ?
C79A C78A H78F 108.3 . . ?
C78A C79A H79E 108.9 . . ?
C78A C79A H79F 108.9 . . ?
C78A C79A C80A 113.6(2) . . ?
H79E C79A H79F 107.7 . . ?
C80A C79A H79E 108.9 . . ?
C80A C79A H79F 108.9 . . ?
C79A C80A H80E 108.7 . . ?
C79A C80A H80F 108.7 . . ?
H80E C80A H80F 107.6 . . ?
C81A C80A C79A 114.2(2) . . ?
C81A C80A H80E 108.7 . . ?
C81A C80A H80F 108.7 . . ?
C80A C81A H81E 108.7 . . ?
C80A C81A H81F 108.7 . . ?
C80A C81A C82A 114.3(2) . . ?
H81E C81A H81F 107.6 . . ?
C82A C81A H81E 108.7 . . ?
C82A C81A H81F 108.7 . . ?
C81A C82A H82G 109.5 . . ?
C81A C82A H82H 109.5 . . ?
C81A C82A H82I 109.5 . . ?
H82G C82A H82H 109.5 . . ?
H82G C82A H82I 109.5 . . ?
H82H C82A H82I 109.5 . . ?
C2B C1B H1B 121.2 . . ?
C2B C1B C34B 117.70(17) . . ?
C34B C1B H1B 121.2 . . ?
C1B C2B C3B 126.29(17) . . ?
C1B C2B C17B 121.85(17) . . ?
C17B C2B C3B 111.86(16) . . ?
C2B C3B C4B 101.07(14) . . ?
C2B C3B C35B 111.28(15) . . ?
C2B C3B C41B 110.84(15) . . ?
C4B C3B C35B 110.07(15) . . ?
C4B C3B C41B 113.22(15) . . ?
C41B C3B C35B 110.10(15) . . ?
C5B C4B C3B 127.19(17) . . ?
C5B C4B C16B 121.30(17) . . ?
C16B C4B C3B 111.22(15) . . ?
C4B C5B H5B 120.9 . . ?
C6B C5B C4B 118.21(17) . . ?
C6B C5B H5B 120.9 . . ?
C5B C6B C7B 127.75(17) . . ?
C5B C6B C14B 120.85(17) . . ?
C14B C6B C7B 111.11(16) . . ?
C6B C7B C47B 109.72(15) . . ?
C6B C7B C53B 113.75(16) . . ?
C8B C7B C6B 100.92(15) . . ?
C8B C7B C47B 110.02(16) . . ?
C8B C7B C53B 114.67(16) . . ?
C53B C7B C47B 107.63(15) . . ?
C9B C8B C7B 128.52(17) . . ?
C9B C8B C13B 120.30(18) . . ?
C13B C8B C7B 111.14(16) . . ?
C8B C9B H9B 120.5 . . ?
C8B C9B C10B 119.07(19) . . ?
C10B C9B H9B 120.5 . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.56(19) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 119.6 . . ?
C10B C11B C12B 120.81(19) . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B H12B 120.6 . . ?
C13B C12B C11B 118.72(19) . . ?
C13B C12B H12B 120.6 . . ?
C8B C13B C14B 108.33(16) . . ?
C12B C13B C8B 120.53(18) . . ?
C12B C13B C14B 131.14(18) . . ?
C6B C14B C13B 107.81(16) . . ?
C15B C14B C6B 121.18(17) . . ?
C15B C14B C13B 131.00(17) . . ?
C14B C15B H15B 121.1 . . ?
C16B C15B C14B 117.87(17) . . ?
C16B C15B H15B 121.1 . . ?
C4B C16B C17B 107.81(16) . . ?
C15B C16B C4B 120.53(17) . . ?
C15B C16B C17B 131.62(17) . . ?
C2B C17B C16B 108.03(16) . . ?
C18B C17B C2B 120.60(17) . . ?
C18B C17B C16B 131.35(17) . . ?
C17B C18B H18B 121.3 . . ?
C19B C18B C17B 117.39(17) . . ?
C19B C18B H18B 121.3 . . ?
C18B C19B C20B 131.11(17) . . ?
C18B C19B C34B 121.18(17) . . ?
C34B C19B C20B 107.71(16) . . ?
C21B C20B C19B 131.13(17) . . ?
C21B C20B C32B 120.85(17) . . ?
C32B C20B C19B 108.02(16) . . ?
C20B C21B H21B 121.2 . . ?
C20B C21B C22B 117.68(17) . . ?
C22B C21B H21B 121.2 . . ?
C21B C22B C23B 131.15(18) . . ?
C21B C22B C30B 120.93(17) . . ?
C30B C22B C23B 107.92(16) . . ?
C24B C23B C22B 131.37(17) . . ?
C24B C23B C28B 120.28(18) . . ?
C28B C23B C22B 108.33(17) . . ?
C23B C24B H24B 120.6 . . ?
C23B C24B C25B 118.84(18) . . ?
C25B C24B H24B 120.6 . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B C24B 120.85(19) . . ?
C26B C25B H25B 119.6 . . ?
C25B C26B H26B 119.8 . . ?
C25B C26B C27B 120.48(18) . . ?
C27B C26B H26B 119.8 . . ?
C26B C27B H27B 120.5 . . ?
C28B C27B C26B 119.01(18) . . ?
C28B C27B H27B 120.5 . . ?
C23B C28B C29B 111.25(16) . . ?
C27B C28B C23B 120.54(18) . . ?
C27B C28B C29B 128.21(17) . . ?
C28B C29B C59B 110.52(16) . . ?
C28B C29B C65B 111.66(16) . . ?
C30B C29B C28B 101.22(15) . . ?
C30B C29B C59B 112.26(16) . . ?
C30B C29B C65B 110.61(15) . . ?
C59B C29B C65B 110.30(15) . . ?
C22B C30B C29B 111.21(16) . . ?
C31B C30B C22B 121.10(17) . . ?
C31B C30B C29B 127.68(17) . . ?
C30B C31B H31B 120.9 . . ?
C30B C31B C32B 118.22(17) . . ?
C32B C31B H31B 120.9 . . ?
C20B C32B C33B 111.24(16) . . ?
C31B C32B C20B 121.16(17) . . ?
C31B C32B C33B 127.57(17) . . ?
C32B C33B C71B 113.03(16) . . ?
C32B C33B C77B 111.44(16) . . ?
C34B C33B C32B 100.88(15) . . ?
C34B C33B C71B 111.88(16) . . ?
C34B C33B C77B 110.40(16) . . ?
C71B C33B C77B 109.04(16) . . ?
C1B C34B C19B 121.19(17) . . ?
C1B C34B C33B 126.83(17) . . ?
C19B C34B C33B 111.97(16) . . ?
C3B C35B H35C 108.6 . . ?
C3B C35B H35D 108.6 . . ?
H35C C35B H35D 107.6 . . ?
C36B C35B C3B 114.51(16) . . ?
C36B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
C35B C36B H36C 108.5 . . ?
C35B C36B H36D 108.5 . . ?
H36C C36B H36D 107.5 . . ?
C37B C36B C35B 115.24(17) . . ?
C37B C36B H36C 108.5 . . ?
C37B C36B H36D 108.5 . . ?
C36B C37B H37G 109.0 . . ?
C36B C37B H37H 109.0 . . ?
C36B C37B C38B 112.82(18) . . ?
H37G C37B H37H 107.8 . . ?
C38B C37B H37G 109.0 . . ?
C38B C37B H37H 109.0 . . ?
C37B C38B H38G 108.6 . . ?
C37B C38B H38H 108.6 . . ?
C37B C38B C39B 114.8(2) . . ?
H38G C38B H38H 107.5 . . ?
C39B C38B H38G 108.6 . . ?
C39B C38B H38H 108.6 . . ?
C38B C39B H39G 108.7 . . ?
C38B C39B H39H 108.7 . . ?
H39G C39B H39H 107.6 . . ?
C40B C39B C38B 114.3(2) . . ?
C40B C39B H39G 108.7 . . ?
C40B C39B H39H 108.7 . . ?
C39B C40B H40J 109.5 . . ?
C39B C40B H40K 109.5 . . ?
C39B C40B H40L 109.5 . . ?
H40J C40B H40K 109.5 . . ?
H40J C40B H40L 109.5 . . ?
H40K C40B H40L 109.5 . . ?
C3B C41B H41C 108.5 . . ?
C3B C41B H41D 108.5 . . ?
H41C C41B H41D 107.5 . . ?
C42B C41B C3B 114.93(15) . . ?
C42B C41B H41C 108.5 . . ?
C42B C41B H41D 108.5 . . ?
C41B C42B H42C 109.0 . . ?
C41B C42B H42D 109.0 . . ?
H42C C42B H42D 107.8 . . ?
C43B C42B C41B 112.78(16) . . ?
C43B C42B H42C 109.0 . . ?
C43B C42B H42D 109.0 . . ?
C42B C43B H43C 108.8 . . ?
C42B C43B H43D 108.8 . . ?
C42B C43B C44B 113.79(16) . . ?
H43C C43B H43D 107.7 . . ?
C44B C43B H43C 108.8 . . ?
C44B C43B H43D 108.8 . . ?
C43B C44B H44C 108.8 . . ?
C43B C44B H44D 108.8 . . ?
H44C C44B H44D 107.7 . . ?
C45B C44B C43B 113.71(17) . . ?
C45B C44B H44C 108.8 . . ?
C45B C44B H44D 108.8 . . ?
C44B C45B H45C 109.1 . . ?
C44B C45B H45D 109.1 . . ?
H45C C45B H45D 107.8 . . ?
C46B C45B C44B 112.52(19) . . ?
C46B C45B H45C 109.1 . . ?
C46B C45B H45D 109.1 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46E 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C7B C47B H47E 108.3 . . ?
C7B C47B H47F 108.3 . . ?
H47E C47B H47F 107.4 . . ?
C48B C47B C7B 115.96(16) . . ?
C48B C47B H47E 108.3 . . ?
C48B C47B H47F 108.3 . . ?
C47B C48B H48E 108.6 . . ?
C47B C48B H48F 108.6 . . ?
H48E C48B H48F 107.6 . . ?
C49B C48B C47B 114.60(19) . . ?
C49B C48B H48E 108.6 . . ?
C49B C48B H48F 108.6 . . ?
C48B C49B H49E 108.3 . . ?
C48B C49B H49F 108.3 . . ?
H49E C49B H49F 107.4 . . ?
C50B C49B C48B 116.1(2) . . ?
C50B C49B H49E 108.3 . . ?
C50B C49B H49F 108.3 . . ?
C49B C50B H50E 108.4 . . ?
C49B C50B H50F 108.4 . . ?
C49B C50B C51B 115.3(2) . . ?
H50E C50B H50F 107.5 . . ?
C51B C50B H50E 108.4 . . ?
C51B C50B H50F 108.4 . . ?
C50B C51B H51E 108.2 . . ?
C50B C51B H51F 108.2 . . ?
H51E C51B H51F 107.3 . . ?
C52B C51B C50B 116.4(3) . . ?
C52B C51B H51E 108.2 . . ?
C52B C51B H51F 108.2 . . ?
C51B C52B H52G 109.5 . . ?
C51B C52B H52H 109.5 . . ?
C51B C52B H52I 109.5 . . ?
H52G C52B H52H 109.5 . . ?
H52G C52B H52I 109.5 . . ?
H52H C52B H52I 109.5 . . ?
C7B C53B H53C 108.0 . . ?
C7B C53B H53D 108.0 . . ?
H53C C53B H53D 107.2 . . ?
C54B C53B C7B 117.29(16) . . ?
C54B C53B H53C 108.0 . . ?
C54B C53B H53D 108.0 . . ?
C53B C54B H54E 109.3 . . ?
C53B C54B H54F 109.3 . . ?
H54E C54B H54F 107.9 . . ?
C55B C54B C53B 111.69(17) . . ?
C55B C54B H54E 109.3 . . ?
C55B C54B H54F 109.3 . . ?
C54B C55B H55E 108.5 . . ?
C54B C55B H55F 108.5 . . ?
H55E C55B H55F 107.5 . . ?
C56B C55B C54B 115.05(19) . . ?
C56B C55B H55E 108.5 . . ?
C56B C55B H55F 108.5 . . ?
C55B C56B H56E 108.9 . . ?
C55B C56B H56F 108.9 . . ?
C55B C56B C57B 113.4(2) . . ?
H56E C56B H56F 107.7 . . ?
C57B C56B H56E 108.9 . . ?
C57B C56B H56F 108.9 . . ?
C56B C57B H57E 108.8 . . ?
C56B C57B H57F 108.8 . . ?
H57E C57B H57F 107.7 . . ?
C58B C57B C56B 113.8(2) . . ?
C58B C57B H57E 108.8 . . ?
C58B C57B H57F 108.8 . . ?
C57B C58B H58G 109.5 . . ?
C57B C58B H58H 109.5 . . ?
C57B C58B H58I 109.5 . . ?
H58G C58B H58H 109.5 . . ?
H58G C58B H58I 109.5 . . ?
H58H C58B H58I 109.5 . . ?
C29B C59B H59C 108.8 . . ?
C29B C59B H59D 108.8 . . ?
H59C C59B H59D 107.7 . . ?
C60B C59B C29B 113.83(16) . . ?
C60B C59B H59C 108.8 . . ?
C60B C59B H59D 108.8 . . ?
C59B C60B H60C 108.9 . . ?
C59B C60B H60D 108.9 . . ?
H60C C60B H60D 107.7 . . ?
C61B C60B C59B 113.23(17) . . ?
C61B C60B H60C 108.9 . . ?
C61B C60B H60D 108.9 . . ?
C60B C61B H61C 109.0 . . ?
C60B C61B H61D 109.0 . . ?
C60B C61B C62B 113.11(17) . . ?
H61C C61B H61D 107.8 . . ?
C62B C61B H61C 109.0 . . ?
C62B C61B H61D 109.0 . . ?
C61B C62B H62C 109.0 . . ?
C61B C62B H62D 109.0 . . ?
H62C C62B H62D 107.8 . . ?
C63B C62B C61B 112.84(18) . . ?
C63B C62B H62C 109.0 . . ?
C63B C62B H62D 109.0 . . ?
C62B C63B H63C 108.8 . . ?
C62B C63B H63D 108.8 . . ?
H63C C63B H63D 107.7 . . ?
C64B C63B C62B 113.9(2) . . ?
C64B C63B H63C 108.8 . . ?
C64B C63B H63D 108.8 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64E 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C29B C65B H65C 108.8 . . ?
C29B C65B H65D 108.8 . . ?
H65C C65B H65D 107.7 . . ?
C66B C65B C29B 113.72(16) . . ?
C66B C65B H65C 108.8 . . ?
C66B C65B H65D 108.8 . . ?
C65B C66B H66C 108.7 . . ?
C65B C66B H66D 108.7 . . ?
H66C C66B H66D 107.6 . . ?
C67B C66B C65B 114.11(17) . . ?
C67B C66B H66C 108.7 . . ?
C67B C66B H66D 108.7 . . ?
C66B C67B H67C 109.2 . . ?
C66B C67B H67D 109.2 . . ?
H67C C67B H67D 107.9 . . ?
C68B C67B C66B 112.16(18) . . ?
C68B C67B H67C 109.2 . . ?
C68B C67B H67D 109.2 . . ?
C67B C68B H68C 108.7 . . ?
C67B C68B H68D 108.7 . . ?
C67B C68B C69B 114.3(2) . . ?
H68C C68B H68D 107.6 . . ?
C69B C68B H68C 108.7 . . ?
C69B C68B H68D 108.7 . . ?
C68B C69B H69C 109.0 . . ?
C68B C69B H69D 109.0 . . ?
H69C C69B H69D 107.8 . . ?
C70B C69B C68B 112.9(2) . . ?
C70B C69B H69C 109.0 . . ?
C70B C69B H69D 109.0 . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70E 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C33B C71B H71C 108.3 . . ?
C33B C71B H71D 108.3 . . ?
H71C C71B H71D 107.4 . . ?
C72B C71B C33B 116.00(16) . . ?
C72B C71B H71C 108.3 . . ?
C72B C71B H71D 108.3 . . ?
C71B C72B H72C 109.4 . . ?
C71B C72B H72D 109.4 . . ?
C71B C72B C73B 111.13(19) . . ?
H72C C72B H72D 108.0 . . ?
C73B C72B H72C 109.4 . . ?
C73B C72B H72D 109.4 . . ?
C72B C73B H73C 108.2 . . ?
C72B C73B H73D 108.2 . . ?
H73C C73B H73D 107.4 . . ?
C74B C73B C72B 116.3(3) . . ?
C74B C73B H73C 108.2 . . ?
C74B C73B H73D 108.2 . . ?
C73B C74B H74C 108.6 . . ?
C73B C74B H74D 108.6 . . ?
H74C C74B H74D 107.6 . . ?
C75B C74B C73B 114.6(3) . . ?
C75B C74B H74C 108.6 . . ?
C75B C74B H74D 108.6 . . ?
C74B C75B H75C 108.9 . . ?
C74B C75B H75D 108.9 . . ?
C74B C75B C76B 113.5(3) . . ?
H75C C75B H75D 107.7 . . ?
C76B C75B H75C 108.9 . . ?
C76B C75B H75D 108.9 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76E 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C33B C77B H77C 108.7 . . ?
C33B C77B H77D 108.7 . . ?
H77C C77B H77D 107.6 . . ?
C78B C77B C33B 114.42(17) . . ?
C78B C77B H77C 108.7 . . ?
C78B C77B H77D 108.7 . . ?
C77B C78B H78C 108.5 . . ?
C77B C78B H78D 108.5 . . ?
H78C C78B H78D 107.5 . . ?
C79B C78B C77B 114.95(19) . . ?
C79B C78B H78C 108.5 . . ?
C79B C78B H78D 108.5 . . ?
C78B C79B H79C 108.5 . . ?
C78B C79B H79D 108.5 . . ?
H79C C79B H79D 107.5 . . ?
C80B C79B C78B 114.9(2) . . ?
C80B C79B H79C 108.5 . . ?
C80B C79B H79D 108.5 . . ?
C79B C80B H80C 108.9 . . ?
C79B C80B H80D 108.9 . . ?
C79B C80B C81B 113.4(2) . . ?
H80C C80B H80D 107.7 . . ?
C81B C80B H80C 108.9 . . ?
C81B C80B H80D 108.9 . . ?
C80B C81B H81C 109.0 . . ?
C80B C81B H81D 109.0 . . ?
H81C C81B H81D 107.8 . . ?
C82B C81B C80B 112.9(3) . . ?
C82B C81B H81C 109.0 . . ?
C82B C81B H81D 109.0 . . ?
C81B C82B H82D 109.5 . . ?
C81B C82B H82E 109.5 . . ?
C81B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C2C C1C H1C 121.0 . . ?
C2C C1C C34C 117.95(18) . . ?
C34C C1C H1C 121.0 . . ?
C1C C2C C3C 127.35(18) . . ?
C1C C2C C17C 120.87(18) . . ?
C17C C2C C3C 111.77(17) . . ?
C2C C3C C4C 100.84(15) . . ?
C2C C3C C35C 109.3(2) . . ?
C2C C3C C41C 111.55(18) . . ?
C4C C3C C35C 108.9(2) . . ?
C4C C3C C41C 114.01(18) . . ?
C35E C3C C2C 114.1(4) . . ?
C35E C3C C4C 120.2(4) . . ?
C35E C3C C35C 15.3(4) . . ?
C35E C3C C41C 96.7(4) . . ?
C41C C3C C35C 111.7(2) . . ?
C5C C4C C3C 128.10(18) . . ?
C5C C4C C16C 120.84(18) . . ?
C16C C4C C3C 111.02(16) . . ?
C4C C5C H5C 120.9 . . ?
C6C C5C C4C 118.27(19) . . ?
C6C C5C H5C 120.9 . . ?
C5C C6C C7C 127.96(19) . . ?
C5C C6C C14C 121.15(18) . . ?
C14C C6C C7C 110.88(18) . . ?
C6C C7C C47C 110.86(18) . . ?
C6C C7C C53C 110.2(2) . . ?
C6C C7C C53E 111.0(4) . . ?
C8C C7C C6C 101.32(17) . . ?
C8C C7C C47C 111.18(18) . . ?
C8C C7C C53C 108.1(2) . . ?
C8C C7C C53E 122.1(4) . . ?
C47C C7C C53C 114.3(2) . . ?
C53E C7C C47C 100.5(4) . . ?
C53E C7C C53C 15.7(4) . . ?
C9C C8C C7C 128.3(2) . . ?
C9C C8C C13C 120.3(2) . . ?
C13C C8C C7C 111.42(18) . . ?
C8C C9C H9C 120.6 . . ?
C8C C9C C10C 118.9(2) . . ?
C10C C9C H9C 120.6 . . ?
C9C C10C H10C 119.5 . . ?
C11C C10C C9C 121.1(2) . . ?
C11C C10C H10C 119.5 . . ?
C10C C11C H11C 119.9 . . ?
C10C C11C C12C 120.2(2) . . ?
C12C C11C H11C 119.9 . . ?
C11C C12C H12C 120.6 . . ?
C13C C12C C11C 118.9(2) . . ?
C13C C12C H12C 120.6 . . ?
C8C C13C C14C 108.26(18) . . ?
C12C C13C C8C 120.73(19) . . ?
C12C C13C C14C 131.0(2) . . ?
C6C C14C C13C 108.12(17) . . ?
C15C C14C C6C 120.98(18) . . ?
C15C C14C C13C 130.90(19) . . ?
C14C C15C H15C 121.2 . . ?
C14C C15C C16C 117.62(18) . . ?
C16C C15C H15C 121.2 . . ?
C4C C16C C17C 108.52(16) . . ?
C15C C16C C4C 121.11(18) . . ?
C15C C16C C17C 130.35(18) . . ?
C2C C17C C16C 107.84(17) . . ?
C18C C17C C2C 121.35(18) . . ?
C18C C17C C16C 130.81(17) . . ?
C17C C18C H18C 121.2 . . ?
C19C C18C C17C 117.66(17) . . ?
C19C C18C H18C 121.2 . . ?
C18C C19C C20C 131.56(17) . . ?
C18C C19C C34C 120.52(17) . . ?
C34C C19C C20C 107.91(16) . . ?
C21C C20C C19C 131.71(17) . . ?
C21C C20C C32C 120.38(17) . . ?
C32C C20C C19C 107.87(16) . . ?
C20C C21C H21C 121.0 . . ?
C22C C21C C20C 117.93(17) . . ?
C22C C21C H21C 121.0 . . ?
C21C C22C C23C 131.27(17) . . ?
C21C C22C C30C 121.00(17) . . ?
C30C C22C C23C 107.71(16) . . ?
C24C C23C C22C 131.51(18) . . ?
C24C C23C C28C 120.09(18) . . ?
C28C C23C C22C 108.39(16) . . ?
C23C C24C H24C 120.6 . . ?
C25C C24C C23C 118.79(18) . . ?
C25C C24C H24C 120.6 . . ?
C24C C25C H25C 119.5 . . ?
C24C C25C C26C 120.97(19) . . ?
C26C C25C H25C 119.5 . . ?
C25C C26C H26C 119.8 . . ?
C27C C26C C25C 120.32(19) . . ?
C27C C26C H26C 119.8 . . ?
C26C C27C H27C 120.4 . . ?
C28C C27C C26C 119.28(19) . . ?
C28C C27C H27C 120.4 . . ?
C23C C28C C29C 110.90(16) . . ?
C27C C28C C23C 120.53(18) . . ?
C27C C28C C29C 128.54(18) . . ?
C28C C29C C30C 101.27(15) . . ?
C28C C29C C59C 113.91(16) . . ?
C28C C29C C65C 110.45(16) . . ?
C30C C29C C59C 113.29(16) . . ?
C30C C29C C65C 109.61(16) . . ?
C59C C29C C65C 108.16(16) . . ?
C22C C30C C29C 111.29(16) . . ?
C31C C30C C22C 120.96(17) . . ?
C31C C30C C29C 127.50(17) . . ?
C30C C31C H31C 120.9 . . ?
C32C C31C C30C 118.16(17) . . ?
C32C C31C H31C 120.9 . . ?
C20C C32C C33C 111.38(16) . . ?
C31C C32C C20C 121.55(17) . . ?
C31C C32C C33C 126.90(17) . . ?
C32C C33C C71C 112.89(16) . . ?
C32C C33C C77C 110.51(16) . . ?
C34C C33C C32C 101.14(15) . . ?
C34C C33C C71C 110.56(16) . . ?
C34C C33C C77C 111.16(16) . . ?
C71C C33C C77C 110.30(15) . . ?
C1C C34C C19C 121.63(18) . . ?
C1C C34C C33C 126.72(17) . . ?
C19C C34C C33C 111.65(17) . . ?
C3C C35C H35G 108.2 . . ?
C3C C35C H35H 108.2 . . ?
H35G C35C H35H 107.4 . . ?
C36C C35C C3C 116.2(3) . . ?
C36C C35C H35G 108.2 . . ?
C36C C35C H35H 108.2 . . ?
C35C C36C H36G 108.5 . . ?
C35C C36C H36H 108.5 . . ?
C35C C36C C37C 114.9(3) . . ?
H36G C36C H36H 107.5 . . ?
C37C C36C H36G 108.5 . . ?
C37C C36C H36H 108.5 . . ?
C36C C37C H37K 108.7 . . ?
C36C C37C H37L 108.7 . . ?
H37K C37C H37L 107.6 . . ?
C38C C37C C36C 114.4(3) . . ?
C38C C37C H37K 108.7 . . ?
C38C C37C H37L 108.7 . . ?
C37C C38C H38K 109.1 . . ?
C37C C38C H38L 109.1 . . ?
C37C C38C C39C 112.5(3) . . ?
H38K C38C H38L 107.8 . . ?
C39C C38C H38K 109.1 . . ?
C39C C38C H38L 109.1 . . ?
C38C C39C H39K 109.3 . . ?
C38C C39C H39L 109.3 . . ?
H39K C39C H39L 108.0 . . ?
C40C C39C C38C 111.6(3) . . ?
C40C C39C H39K 109.3 . . ?
C40C C39C H39L 109.3 . . ?
C39C C40C H40P 109.5 . . ?
C39C C40C H40Q 109.5 . . ?
C39C C40C H40R 109.5 . . ?
H40P C40C H40Q 109.5 . . ?
H40P C40C H40R 109.5 . . ?
H40Q C40C H40R 109.5 . . ?
C3C C35E H35I 109.4 . . ?
C3C C35E H35J 109.4 . . ?
C3C C35E C36E 111.1(7) . . ?
H35I C35E H35J 108.0 . . ?
C36E C35E H35I 109.4 . . ?
C36E C35E H35J 109.4 . . ?
C35E C36E H36I 108.7 . . ?
C35E C36E H36J 108.7 . . ?
C35E C36E C37E 114.3(8) . . ?
H36I C36E H36J 107.6 . . ?
C37E C36E H36I 108.7 . . ?
C37E C36E H36J 108.7 . . ?
C36E C37E H37M 108.3 . . ?
C36E C37E H37N 108.3 . . ?
H37M C37E H37N 107.4 . . ?
C38E C37E C36E 115.8(8) . . ?
C38E C37E H37M 108.3 . . ?
C38E C37E H37N 108.3 . . ?
C37E C38E H38M 108.9 . . ?
C37E C38E H38N 108.9 . . ?
C37E C38E C39E 113.3(9) . . ?
H38M C38E H38N 107.7 . . ?
C39E C38E H38M 108.9 . . ?
C39E C38E H38N 108.9 . . ?
C38E C39E H39M 109.5 . . ?
C38E C39E H39N 109.5 . . ?
H39M C39E H39N 108.0 . . ?
C40E C39E C38E 110.9(12) . . ?
C40E C39E H39M 109.5 . . ?
C40E C39E H39N 109.5 . . ?
C39E C40E H40S 109.5 . . ?
C39E C40E H40T 109.5 . . ?
C39E C40E H40U 109.5 . . ?
H40S C40E H40T 109.5 . . ?
H40S C40E H40U 109.5 . . ?
H40T C40E H40U 109.5 . . ?
C3C C41C H41G 108.2 . . ?
C3C C41C H41H 108.2 . . ?
H41G C41C H41H 107.4 . . ?
C42C C41C C3C 116.31(18) . . ?
C42C C41C H41G 108.2 . . ?
C42C C41C H41H 108.2 . . ?
C41C C42C H42G 109.2 . . ?
C41C C42C H42H 109.2 . . ?
C41C C42C C43C 112.0(2) . . ?
H42G C42C H42H 107.9 . . ?
C43C C42C H42G 109.2 . . ?
C43C C42C H42H 109.2 . . ?
C42C C43C H43G 108.2 . . ?
C42C C43C H43H 108.2 . . ?
H43G C43C H43H 107.3 . . ?
C44C C43C C42C 116.5(3) . . ?
C44C C43C H43G 108.2 . . ?
C44C C43C H43H 108.2 . . ?
C43C C44C H44G 108.6 . . ?
C43C C44C H44H 108.6 . . ?
C43C C44C C45C 114.6(4) . . ?
H44G C44C H44H 107.6 . . ?
C45C C44C H44G 108.6 . . ?
C45C C44C H44H 108.6 . . ?
C44C C45C H45G 107.6 . . ?
C44C C45C H45H 107.6 . . ?
H45G C45C H45H 107.0 . . ?
C46C C45C C44C 118.8(5) . . ?
C46C C45C H45G 107.6 . . ?
C46C C45C H45H 107.6 . . ?
C45C C46C H46J 109.5 . . ?
C45C C46C H46K 109.5 . . ?
C45C C46C H46L 109.5 . . ?
H46J C46C H46K 109.5 . . ?
H46J C46C H46L 109.5 . . ?
H46K C46C H46L 109.5 . . ?
C7C C47C H47I 108.7 . . ?
C7C C47C H47J 108.7 . . ?
H47I C47C H47J 107.6 . . ?
C48C C47C C7C 114.21(18) . . ?
C48C C47C H47I 108.7 . . ?
C48C C47C H47J 108.7 . . ?
C47C C48C H48I 108.6 . . ?
C47C C48C H48J 108.6 . . ?
H48I C48C H48J 107.5 . . ?
C49C C48C C47C 114.84(19) . . ?
C49C C48C H48I 108.6 . . ?
C49C C48C H48J 108.6 . . ?
C48C C49C H49I 109.1 . . ?
C48C C49C H49J 109.1 . . ?
C48C C49C C50C 112.29(19) . . ?
H49I C49C H49J 107.9 . . ?
C50C C49C H49I 109.1 . . ?
C50C C49C H49J 109.1 . . ?
C49C C50C H50I 108.5 . . ?
C49C C50C H50J 108.5 . . ?
C49C C50C C51C 115.0(2) . . ?
H50I C50C H50J 107.5 . . ?
C51C C50C H50I 108.5 . . ?
C51C C50C H50J 108.5 . . ?
C50C C51C H51I 108.8 . . ?
C50C C51C H51J 108.8 . . ?
H51I C51C H51J 107.7 . . ?
C52C C51C C50C 114.0(3) . . ?
C52C C51C H51I 108.8 . . ?
C52C C51C H51J 108.8 . . ?
C51C C52C H52M 109.5 . . ?
C51C C52C H52N 109.5 . . ?
C51C C52C H52O 109.5 . . ?
H52M C52C H52N 109.5 . . ?
H52M C52C H52O 109.5 . . ?
H52N C52C H52O 109.5 . . ?
C7C C53C H53G 108.3 . . ?
C7C C53C H53H 108.3 . . ?
H53G C53C H53H 107.4 . . ?
C54C C53C C7C 116.0(3) . . ?
C54C C53C H53G 108.3 . . ?
C54C C53C H53H 108.3 . . ?
C53C C54C H54I 108.6 . . ?
C53C C54C H54J 108.6 . . ?
H54I C54C H54J 107.6 . . ?
C55C C54C C53C 114.7(3) . . ?
C55C C54C H54I 108.6 . . ?
C55C C54C H54J 108.6 . . ?
C54C C55C H55I 109.1 . . ?
C54C C55C H55J 109.1 . . ?
C54C C55C C56C 112.4(3) . . ?
H55I C55C H55J 107.9 . . ?
C56C C55C H55I 109.1 . . ?
C56C C55C H55J 109.1 . . ?
C55C C56C H56I 108.5 . . ?
C55C C56C H56J 108.5 . . ?
H56I C56C H56J 107.5 . . ?
C57C C56C C55C 115.3(3) . . ?
C57C C56C H56I 108.5 . . ?
C57C C56C H56J 108.5 . . ?
C56C C57C H57I 108.7 . . ?
C56C C57C H57J 108.7 . . ?
H57I C57C H57J 107.6 . . ?
C58C C57C C56C 114.2(4) . . ?
C58C C57C H57I 108.7 . . ?
C58C C57C H57J 108.7 . . ?
C57C C58C H58M 109.5 . . ?
C57C C58C H58N 109.5 . . ?
C57C C58C H58O 109.5 . . ?
H58M C58C H58N 109.5 . . ?
H58M C58C H58O 109.5 . . ?
H58N C58C H58O 109.5 . . ?
C7C C53E H53I 109.9 . . ?
C7C C53E H53J 109.9 . . ?
H53I C53E H53J 108.3 . . ?
C54E C53E C7C 108.7(7) . . ?
C54E C53E H53I 109.9 . . ?
C54E C53E H53J 109.9 . . ?
C53E C54E H54K 109.5 . . ?
C53E C54E H54L 109.5 . . ?
H54K C54E H54L 108.1 . . ?
C55E C54E C53E 110.8(9) . . ?
C55E C54E H54K 109.5 . . ?
C55E C54E H54L 109.5 . . ?
C54E C55E H55K 109.0 . . ?
C54E C55E H55L 109.0 . . ?
H55K C55E H55L 107.8 . . ?
C56E C55E C54E 113.0(10) . . ?
C56E C55E H55K 109.0 . . ?
C56E C55E H55L 109.0 . . ?
C55E C56E H56K 109.1 . . ?
C55E C56E H56L 109.1 . . ?
C55E C56E C57E 112.4(11) . . ?
H56K C56E H56L 107.9 . . ?
C57E C56E H56K 109.1 . . ?
C57E C56E H56L 109.1 . . ?
C56E C57E H57K 109.6 . . ?
C56E C57E H57L 109.6 . . ?
C56E C57E C58E 110.3(12) . . ?
H57K C57E H57L 108.1 . . ?
C58E C57E H57K 109.6 . . ?
C58E C57E H57L 109.6 . . ?
C57E C58E H58P 109.5 . . ?
C57E C58E H58Q 109.5 . . ?
C57E C58E H58R 109.5 . . ?
H58P C58E H58Q 109.5 . . ?
H58P C58E H58R 109.5 . . ?
H58Q C58E H58R 109.5 . . ?
C29C C59C H59G 108.2 . . ?
C29C C59C H59H 108.2 . . ?
H59G C59C H59H 107.3 . . ?
C60C C59C C29C 116.44(17) . . ?
C60C C59C H59G 108.2 . . ?
C60C C59C H59H 108.2 . . ?
C59C C60C H60G 109.1 . . ?
C59C C60C H60H 109.1 . . ?
C59C C60C C61C 112.48(18) . . ?
H60G C60C H60H 107.8 . . ?
C61C C60C H60G 109.1 . . ?
C61C C60C H60H 109.1 . . ?
C60C C61C H61G 108.8 . . ?
C60C C61C H61H 108.8 . . ?
H61G C61C H61H 107.7 . . ?
C62C C61C C60C 113.80(19) . . ?
C62C C61C H61G 108.8 . . ?
C62C C61C H61H 108.8 . . ?
C61C C62C H62G 109.0 . . ?
C61C C62C H62H 109.0 . . ?
C61C C62C C63C 113.1(2) . . ?
H62G C62C H62H 107.8 . . ?
C63C C62C H62G 109.0 . . ?
C63C C62C H62H 109.0 . . ?
C62C C63C H63G 108.8 . . ?
C62C C63C H63H 108.8 . . ?
H63G C63C H63H 107.7 . . ?
C64C C63C C62C 113.6(3) . . ?
C64C C63C H63G 108.8 . . ?
C64C C63C H63H 108.8 . . ?
C63C C64C H64J 109.5 . . ?
C63C C64C H64K 109.5 . . ?
C63C C64C H64L 109.5 . . ?
H64J C64C H64K 109.5 . . ?
H64J C64C H64L 109.5 . . ?
H64K C64C H64L 109.5 . . ?
C29C C65C H65G 108.2 . . ?
C29C C65C H65H 108.2 . . ?
H65G C65C H65H 107.4 . . ?
C66C C65C C29C 116.22(17) . . ?
C66C C65C H65G 108.2 . . ?
C66C C65C H65H 108.2 . . ?
C65C C66C H66G 109.1 . . ?
C65C C66C H66H 109.1 . . ?
C65C C66C C67C 112.55(18) . . ?
H66G C66C H66H 107.8 . . ?
C67C C66C H66G 109.1 . . ?
C67C C66C H66H 109.1 . . ?
C66C C67C H67G 109.0 . . ?
C66C C67C H67H 109.0 . . ?
H67G C67C H67H 107.8 . . ?
C68C C67C C66C 113.0(2) . . ?
C68C C67C H67G 109.0 . . ?
C68C C67C H67H 109.0 . . ?
C67C C68C H68G 108.6 . . ?
C67C C68C H68H 108.6 . . ?
C67C C68C C69C 114.6(2) . . ?
H68G C68C H68H 107.6 . . ?
C69C C68C H68G 108.6 . . ?
C69C C68C H68H 108.6 . . ?
C68C C69C H69G 108.8 . . ?
C68C C69C H69H 108.8 . . ?
H69G C69C H69H 107.7 . . ?
C70C C69C C68C 114.0(2) . . ?
C70C C69C H69G 108.8 . . ?
C70C C69C H69H 108.8 . . ?
C69C C70C H70J 109.5 . . ?
C69C C70C H70K 109.5 . . ?
C69C C70C H70L 109.5 . . ?
H70J C70C H70K 109.5 . . ?
H70J C70C H70L 109.5 . . ?
H70K C70C H70L 109.5 . . ?
C33C C71C H71G 108.6 . . ?
C33C C71C H71H 108.6 . . ?
H71G C71C H71H 107.6 . . ?
C72C C71C C33C 114.60(16) . . ?
C72C C71C H71G 108.6 . . ?
C72C C71C H71H 108.6 . . ?
C71C C72C H72G 108.9 . . ?
C71C C72C H72H 108.9 . . ?
H72G C72C H72H 107.7 . . ?
C73C C72C C71C 113.44(16) . . ?
C73C C72C H72G 108.9 . . ?
C73C C72C H72H 108.9 . . ?
C72C C73C H73G 108.8 . . ?
C72C C73C H73H 108.8 . . ?
C72C C73C C74C 113.68(17) . . ?
H73G C73C H73H 107.7 . . ?
C74C C73C H73G 108.8 . . ?
C74C C73C H73H 108.8 . . ?
C73C C74C H74G 109.0 . . ?
C73C C74C H74H 109.0 . . ?
H74G C74C H74H 107.8 . . ?
C75C C74C C73C 113.09(18) . . ?
C75C C74C H74G 109.0 . . ?
C75C C74C H74H 109.0 . . ?
C74C C75C H75G 109.0 . . ?
C74C C75C H75H 109.0 . . ?
C74C C75C C76C 112.8(2) . . ?
H75G C75C H75H 107.8 . . ?
C76C C75C H75G 109.0 . . ?
C76C C75C H75H 109.0 . . ?
C75C C76C H76J 109.5 . . ?
C75C C76C H76K 109.5 . . ?
C75C C76C H76L 109.5 . . ?
H76J C76C H76K 109.5 . . ?
H76J C76C H76L 109.5 . . ?
H76K C76C H76L 109.5 . . ?
C33C C77C H77G 108.7 . . ?
C33C C77C H77H 108.7 . . ?
H77G C77C H77H 107.6 . . ?
C78C C77C C33C 114.20(16) . . ?
C78C C77C H77G 108.7 . . ?
C78C C77C H77H 108.7 . . ?
C77C C78C H78G 108.7 . . ?
C77C C78C H78H 108.7 . . ?
C77C C78C H78I 108.7 . . ?
C77C C78C H78J 108.7 . . ?
H78G C78C H78H 107.6 . . ?
H78G C78C H78I 0.0 . . ?
H78G C78C H78J 107.6 . . ?
H78H C78C H78I 107.6 . . ?
H78H C78C H78J 0.0 . . ?
H78I C78C H78J 107.6 . . ?
C79C C78C C77C 114.16(18) . . ?
C79C C78C H78G 108.7 . . ?
C79C C78C H78H 108.7 . . ?
C79C C78C H78I 108.7 . . ?
C79C C78C H78J 108.7 . . ?
C78C C79C H79G 109.5 . . ?
C78C C79C H79H 109.5 . . ?
C78C C79C C80C 110.8(2) . . ?
H79G C79C H79H 108.1 . . ?
C80C C79C H79G 109.5 . . ?
C80C C79C H79H 109.5 . . ?
C79C C80C H80G 109.2 . . ?
C79C C80C H80H 109.2 . . ?
H80G C80C H80H 107.9 . . ?
C81C C80C C79C 112.1(3) . . ?
C81C C80C H80G 109.2 . . ?
C81C C80C H80H 109.2 . . ?
C80C C81C H81G 109.0 . . ?
C80C C81C H81H 109.0 . . ?
C80C C81C C82C 113.0(3) . . ?
H81G C81C H81H 107.8 . . ?
C82C C81C H81G 109.0 . . ?
C82C C81C H81H 109.0 . . ?
C81C C82C H82J 109.5 . . ?
C81C C82C H82K 109.5 . . ?
C81C C82C H82L 109.5 . . ?
H82J C82C H82K 109.5 . . ?
H82J C82C H82L 109.5 . . ?
H82K C82C H82L 109.5 . . ?
H80I C80E H80J 108.3 . . ?
C81E C80E H80I 109.8 . . ?
C81E C80E H80J 109.8 . . ?
C80E C81E H81I 109.4 . . ?
C80E C81E H81J 109.4 . . ?
C80E C81E C82E 111.1(11) . . ?
H81I C81E H81J 108.0 . . ?
C82E C81E H81I 109.4 . . ?
C82E C81E H81J 109.4 . . ?
C81E C82E H82M 109.5 . . ?
C81E C82E H82N 109.5 . . ?
C81E C82E H82O 109.5 . . ?
H82M C82E H82N 109.5 . . ?
H82M C82E H82O 109.5 . . ?
H82N C82E H82O 109.5 . . ?
C2D C1D H1D 121.0 . . ?
C34D C1D H1D 121.0 . . ?
C34D C1D C2D 117.92(18) . . ?
C1D C2D C3D 127.27(18) . . ?
C1D C2D C17D 121.30(18) . . ?
C17D C2D C3D 111.43(17) . . ?
C2D C3D C35D 110.57(17) . . ?
C2D C3D C41D 112.21(17) . . ?
C4D C3D C2D 101.23(16) . . ?
C4D C3D C35D 109.69(17) . . ?
C4D C3D C41D 114.66(18) . . ?
C35D C3D C41D 108.34(17) . . ?
C5D C4D C3D 127.15(18) . . ?
C5D C4D C16D 121.33(19) . . ?
C16D C4D C3D 111.10(17) . . ?
C4D C5D H5D 121.0 . . ?
C4D C5D C6D 117.95(19) . . ?
C6D C5D H5D 121.0 . . ?
C5D C6D C7D 127.2(2) . . ?
C5D C6D C14D 121.22(19) . . ?
C14D C6D C7D 111.37(19) . . ?
C6D C7D C8D 101.06(17) . . ?
C6D C7D C47F 106.8(3) . . ?
C6D C7D C53D 113.0(2) . . ?
C8D C7D C47F 101.9(3) . . ?
C8D C7D C53D 112.73(19) . . ?
C47D C7D C6D 111.5(2) . . ?
C47D C7D C8D 116.3(2) . . ?
C47D C7D C47F 17.7(2) . . ?
C47D C7D C53D 102.7(2) . . ?
C53D C7D C47F 119.3(3) . . ?
C9D C8D C7D 128.7(2) . . ?
C9D C8D C13D 120.2(2) . . ?
C13D C8D C7D 111.09(18) . . ?
C8D C9D H9D 120.5 . . ?
C8D C9D C10D 119.0(2) . . ?
C10D C9D H9D 120.5 . . ?
C9D C10D H10D 119.6 . . ?
C9D C10D C11D 120.8(2) . . ?
C11D C10D H10D 119.6 . . ?
C10D C11D H11D 119.7 . . ?
C10D C11D C12D 120.7(2) . . ?
C12D C11D H11D 119.7 . . ?
C11D C12D H12D 120.7 . . ?
C13D C12D C11D 118.7(2) . . ?
C13D C12D H12D 120.7 . . ?
C8D C13D C14D 108.22(18) . . ?
C12D C13D C8D 120.61(19) . . ?
C12D C13D C14D 131.16(19) . . ?
C6D C14D C13D 108.20(18) . . ?
C15D C14D C6D 121.02(19) . . ?
C15D C14D C13D 130.7(2) . . ?
C14D C15D H15D 121.2 . . ?
C16D C15D C14D 117.66(19) . . ?
C16D C15D H15D 121.2 . . ?
C4D C16D C17D 108.19(17) . . ?
C15D C16D C4D 120.82(18) . . ?
C15D C16D C17D 130.89(19) . . ?
C2D C17D C16D 107.89(17) . . ?
C18D C17D C2D 120.93(18) . . ?
C18D C17D C16D 131.17(18) . . ?
C17D C18D H18D 121.2 . . ?
C19D C18D C17D 117.56(17) . . ?
C19D C18D H18D 121.2 . . ?
C18D C19D C20D 131.25(17) . . ?
C18D C19D C34D 120.76(18) . . ?
C34D C19D C20D 107.98(16) . . ?
C21D C20D C19D 131.21(18) . . ?
C21D C20D C32D 120.70(18) . . ?
C32D C20D C19D 108.08(17) . . ?
C20D C21D H21D 121.2 . . ?
C20D C21D C22D 117.61(18) . . ?
C22D C21D H21D 121.2 . . ?
C21D C22D C23D 131.00(18) . . ?
C21D C22D C30D 121.29(18) . . ?
C30D C22D C23D 107.70(17) . . ?
C24D C23D C22D 131.2(2) . . ?
C24D C23D C28D 120.34(19) . . ?
C28D C23D C22D 108.42(17) . . ?
C23D C24D H24D 120.6 . . ?
C23D C24D C25D 118.7(2) . . ?
C25D C24D H24D 120.6 . . ?
C24D C25D H25D 119.6 . . ?
C26D C25D C24D 120.8(2) . . ?
C26D C25D H25D 119.6 . . ?
C25D C26D H26D 119.7 . . ?
C27D C26D C25D 120.6(2) . . ?
C27D C26D H26D 119.7 . . ?
C26D C27D H27D 120.5 . . ?
C26D C27D C28D 119.0(2) . . ?
C28D C27D H27D 120.5 . . ?
C23D C28D C29D 111.04(17) . . ?
C27D C28D C23D 120.54(19) . . ?
C27D C28D C29D 128.4(2) . . ?
C28D C29D C59D 110.34(17) . . ?
C28D C29D C65D 112.90(17) . . ?
C30D C29D C28D 101.17(16) . . ?
C30D C29D C59D 110.95(16) . . ?
C30D C29D C65D 111.35(17) . . ?
C65D C29D C59D 109.89(17) . . ?
C22D C30D C29D 111.50(17) . . ?
C31D C30D C22D 120.80(19) . . ?
C31D C30D C29D 127.69(18) . . ?
C30D C31D H31D 120.9 . . ?
C32D C31D C30D 118.28(18) . . ?
C32D C31D H31D 120.9 . . ?
C20D C32D C33D 111.01(17) . . ?
C31D C32D C20D 121.23(18) . . ?
C31D C32D C33D 127.75(18) . . ?
C32D C33D C71D 113.33(17) . . ?
C32D C33D C77D 110.90(17) . . ?
C34D C33D C32D 101.23(15) . . ?
C34D C33D C71D 112.68(16) . . ?
C34D C33D C77D 109.41(17) . . ?
C71D C33D C77D 109.08(16) . . ?
C1D C34D C19D 121.52(18) . . ?
C1D C34D C33D 127.11(17) . . ?
C19D C34D C33D 111.30(17) . . ?
C3D C35D H35A 108.3 . . ?
C3D C35D H35B 108.3 . . ?
H35A C35D H35B 107.4 . . ?
C36D C35D C3D 116.14(17) . . ?
C36D C35D H35A 108.3 . . ?
C36D C35D H35B 108.3 . . ?
C35D C36D H36A 108.9 . . ?
C35D C36D H36B 108.9 . . ?
H36A C36D H36B 107.7 . . ?
C37D C36D C35D 113.6(2) . . ?
C37D C36D H36A 108.9 . . ?
C37D C36D H36B 108.9 . . ?
C36D C37D H37B 108.3 . . ?
C36D C37D H37A 108.3 . . ?
C36D C37D H37D 108.3 . . ?
C36D C37D H37C 108.3 . . ?
C36D C37D H37F 108.3 . . ?
C36D C37D H37E 108.3 . . ?
C36D C37D C38D 116.0(3) . . ?
H37B C37D H37A 107.4 . . ?
H37B C37D H37D 0.0 . . ?
H37B C37D H37C 107.4 . . ?
H37B C37D H37F 0.0 . . ?
H37B C37D H37E 107.4 . . ?
H37A C37D H37D 107.4 . . ?
H37A C37D H37C 0.0 . . ?
H37A C37D H37F 107.4 . . ?
H37A C37D H37E 0.0 . . ?
H37D C37D H37C 107.4 . . ?
H37D C37D H37F 0.0 . . ?
H37D C37D H37E 107.4 . . ?
H37C C37D H37F 107.4 . . ?
H37C C37D H37E 0.0 . . ?
H37F C37D H37E 107.4 . . ?
C38D C37D H37B 108.3 . . ?
C38D C37D H37A 108.3 . . ?
C38D C37D H37D 108.3 . . ?
C38D C37D H37C 108.3 . . ?
C38D C37D H37F 108.3 . . ?
C38D C37D H37E 108.3 . . ?
C37D C38D H38A 106.2 . . ?
C37D C38D H38B 106.2 . . ?
H38A C38D H38B 106.4 . . ?
C39D C38D C37D 124.5(4) . . ?
C39D C38D H38A 106.2 . . ?
C39D C38D H38B 106.2 . . ?
C38D C39D H39A 109.1 . . ?
C38D C39D H39B 109.1 . . ?
C38D C39D C40D 112.5(6) . . ?
H39A C39D H39B 107.8 . . ?
C40D C39D H39A 109.1 . . ?
C40D C39D H39B 109.1 . . ?
H39C C39F H39D 108.4 . . ?
C40F C39F H39C 110.1 . . ?
C40F C39F H39D 110.1 . . ?
H39E C39G H39F 107.6 . . ?
C40G C39G H39E 108.7 . . ?
C40G C39G H39F 108.7 . . ?
C39D C40D H40A 109.5 . . ?
C39D C40D H40B 109.5 . . ?
C39D C40D H40C 109.5 . . ?
H40A C40D H40B 109.5 . . ?
H40A C40D H40C 109.5 . . ?
H40B C40D H40C 109.5 . . ?
C39F C40F H40D 109.5 . . ?
C39F C40F H40E 109.5 . . ?
C39F C40F H40F 109.5 . . ?
H40D C40F H40E 109.5 . . ?
H40D C40F H40F 109.5 . . ?
H40E C40F H40F 109.5 . . ?
C39G C40G H40G 109.5 . . ?
C39G C40G H40H 109.5 . . ?
C39G C40G H40I 109.5 . . ?
H40G C40G H40H 109.5 . . ?
H40G C40G H40I 109.5 . . ?
H40H C40G H40I 109.5 . . ?
C3D C41D H41A 108.5 . . ?
C3D C41D H41B 108.5 . . ?
H41A C41D H41B 107.5 . . ?
C42D C41D C3D 114.91(19) . . ?
C42D C41D H41A 108.5 . . ?
C42D C41D H41B 108.5 . . ?
C41D C42D H42A 108.8 . . ?
C41D C42D H42B 108.8 . . ?
C41D C42D C43D 113.6(2) . . ?
H42A C42D H42B 107.7 . . ?
C43D C42D H42A 108.8 . . ?
C43D C42D H42B 108.8 . . ?
C42D C43D H43A 108.3 . . ?
C42D C43D H43B 108.3 . . ?
H43A C43D H43B 107.4 . . ?
C44D C43D C42D 115.8(2) . . ?
C44D C43D H43A 108.3 . . ?
C44D C43D H43B 108.3 . . ?
C43D C44D H44A 109.1 . . ?
C43D C44D H44B 109.1 . . ?
H44A C44D H44B 107.8 . . ?
C45D C44D C43D 112.5(2) . . ?
C45D C44D H44A 109.1 . . ?
C45D C44D H44B 109.1 . . ?
C44D C45D H45A 108.5 . . ?
C44D C45D H45B 108.5 . . ?
H45A C45D H45B 107.5 . . ?
C46D C45D C44D 115.2(2) . . ?
C46D C45D H45A 108.5 . . ?
C46D C45D H45B 108.5 . . ?
C45D C46D H46A 109.5 . . ?
C45D C46D H46B 109.5 . . ?
C45D C46D H46C 109.5 . . ?
H46A C46D H46B 109.5 . . ?
H46A C46D H46C 109.5 . . ?
H46B C46D H46C 109.5 . . ?
C7D C47D H47A 109.1 . . ?
C7D C47D H47B 109.1 . . ?
C7D C47D C48D 112.3(3) . . ?
H47A C47D H47B 107.9 . . ?
C48D C47D H47A 109.1 . . ?
C48D C47D H47B 109.1 . . ?
C47D C48D H48A 109.4 . . ?
C47D C48D H48B 109.4 . . ?
C47D C48D C49D 111.1(4) . . ?
H48A C48D H48B 108.0 . . ?
C49D C48D H48A 109.4 . . ?
C49D C48D H48B 109.4 . . ?
C48D C49D H49A 109.3 . . ?
C48D C49D H49B 109.3 . . ?
H49A C49D H49B 107.9 . . ?
C50D C49D C48D 111.8(4) . . ?
C50D C49D H49A 109.3 . . ?
C50D C49D H49B 109.3 . . ?
C49D C50D H50A 109.0 . . ?
C49D C50D H50B 109.0 . . ?
C49D C50D C51D 113.0(4) . . ?
H50A C50D H50B 107.8 . . ?
C51D C50D H50A 109.0 . . ?
C51D C50D H50B 109.0 . . ?
C50D C51D H51A 109.1 . . ?
C50D C51D H51B 109.1 . . ?
H51A C51D H51B 107.8 . . ?
C52D C51D C50D 112.7(5) . . ?
C52D C51D H51A 109.1 . . ?
C52D C51D H51B 109.1 . . ?
C51D C52D H52A 109.5 . . ?
C51D C52D H52B 109.5 . . ?
C51D C52D H52C 109.5 . . ?
H52A C52D H52B 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
C7D C47F H47C 107.2 . . ?
C7D C47F H47D 107.2 . . ?
H47C C47F H47D 106.8 . . ?
C48F C47F C7D 120.6(5) . . ?
C48F C47F H47C 107.2 . . ?
C48F C47F H47D 107.2 . . ?
C47F C48F H48C 108.9 . . ?
C47F C48F H48D 108.9 . . ?
C47F C48F C49F 113.5(7) . . ?
H48C C48F H48D 107.7 . . ?
C49F C48F H48C 108.9 . . ?
C49F C48F H48D 108.9 . . ?
C48F C49F H49C 108.1 . . ?
C48F C49F H49D 108.1 . . ?
H49C C49F H49D 107.3 . . ?
C50F C49F C48F 116.6(9) . . ?
C50F C49F H49C 108.1 . . ?
C50F C49F H49D 108.1 . . ?
C49F C50F H50C 108.9 . . ?
C49F C50F H50D 108.9 . . ?
C49F C50F C51F 113.4(8) . . ?
H50C C50F H50D 107.7 . . ?
C51F C50F H50C 108.9 . . ?
C51F C50F H50D 108.9 . . ?
C50F C51F H51C 110.6 . . ?
C50F C51F H51D 110.6 . . ?
H51C C51F H51D 108.8 . . ?
C52F C51F C50F 105.5(8) . . ?
C52F C51F H51C 110.6 . . ?
C52F C51F H51D 110.6 . . ?
C51F C52F H52D 109.5 . . ?
C51F C52F H52E 109.5 . . ?
C51F C52F H52F 109.5 . . ?
H52D C52F H52E 109.5 . . ?
H52D C52F H52F 109.5 . . ?
H52E C52F H52F 109.5 . . ?
C7D C53D H53A 108.2 . . ?
C7D C53D H53B 108.2 . . ?
H53A C53D H53B 107.4 . . ?
C54D C53D C7D 116.3(2) . . ?
C54D C53D H53A 108.2 . . ?
C54D C53D H53B 108.2 . . ?
C53D C54D H54A 108.8 . . ?
C53D C54D H54B 108.8 . . ?
C53D C54D H54C 108.8 . . ?
C53D C54D H54D 108.8 . . ?
H54A C54D H54B 107.7 . . ?
H54A C54D H54C 0.0 . . ?
H54A C54D H54D 107.7 . . ?
H54B C54D H54C 107.7 . . ?
H54B C54D H54D 0.0 . . ?
H54C C54D H54D 107.7 . . ?
C55D C54D C53D 113.8(2) . . ?
C55D C54D H54A 108.8 . . ?
C55D C54D H54B 108.8 . . ?
C55D C54D H54C 108.8 . . ?
C55D C54D H54D 108.8 . . ?
C54D C55D H55A 107.4 . . ?
C54D C55D H55B 107.4 . . ?
H55A C55D H55B 107.0 . . ?
C56D C55D C54D 119.5(4) . . ?
C56D C55D H55A 107.4 . . ?
C56D C55D H55B 107.4 . . ?
C55D C56D H56A 108.1 . . ?
C55D C56D H56B 108.1 . . ?
H56A C56D H56B 107.3 . . ?
C57D C56D C55D 116.9(6) . . ?
C57D C56D H56A 108.1 . . ?
C57D C56D H56B 108.1 . . ?
C56D C57D H57A 108.9 . . ?
C56D C57D H57B 108.9 . . ?
C56D C57D C58D 113.2(8) . . ?
H57A C57D H57B 107.8 . . ?
C58D C57D H57A 108.9 . . ?
C58D C57D H57B 108.9 . . ?
C57D C58D H58A 109.5 . . ?
C57D C58D H58B 109.5 . . ?
C57D C58D H58C 109.5 . . ?
H58A C58D H58B 109.5 . . ?
H58A C58D H58C 109.5 . . ?
H58B C58D H58C 109.5 . . ?
H56C C56F H56D 107.6 . . ?
C57F C56F H56C 108.7 . . ?
C57F C56F H56D 108.7 . . ?
C56F C57F H57C 108.8 . . ?
C56F C57F H57D 108.8 . . ?
H57C C57F H57D 107.7 . . ?
C58F C57F C56F 113.8(11) . . ?
C58F C57F H57C 108.8 . . ?
C58F C57F H57D 108.8 . . ?
C57F C58F H58D 109.5 . . ?
C57F C58F H58E 109.5 . . ?
C57F C58F H58F 109.5 . . ?
H58D C58F H58E 109.5 . . ?
H58D C58F H58F 109.5 . . ?
H58E C58F H58F 109.5 . . ?
C29D C59D H59A 108.7 . . ?
C29D C59D H59B 108.7 . . ?
H59A C59D H59B 107.6 . . ?
C60D C59D C29D 114.29(18) . . ?
C60D C59D H59A 108.7 . . ?
C60D C59D H59B 108.7 . . ?
C59D C60D H60A 108.6 . . ?
C59D C60D H60B 108.6 . . ?
H60A C60D H60B 107.6 . . ?
C61D C60D C59D 114.7(2) . . ?
C61D C60D H60A 108.6 . . ?
C61D C60D H60B 108.6 . . ?
C60D C61D H61A 108.8 . . ?
C60D C61D H61B 108.8 . . ?
H61A C61D H61B 107.7 . . ?
C62D C61D C60D 113.8(2) . . ?
C62D C61D H61A 108.8 . . ?
C62D C61D H61B 108.8 . . ?
C61D C62D H62A 109.1 . . ?
C61D C62D H62B 109.1 . . ?
C61D C62D C63D 112.6(2) . . ?
H62A C62D H62B 107.8 . . ?
C63D C62D H62A 109.1 . . ?
C63D C62D H62B 109.1 . . ?
C62D C63D H63A 109.0 . . ?
C62D C63D H63B 109.0 . . ?
H63A C63D H63B 107.8 . . ?
C64D C63D C62D 112.8(2) . . ?
C64D C63D H63A 109.0 . . ?
C64D C63D H63B 109.0 . . ?
C63D C64D H64A 109.5 . . ?
C63D C64D H64B 109.5 . . ?
C63D C64D H64C 109.5 . . ?
H64A C64D H64B 109.5 . . ?
H64A C64D H64C 109.5 . . ?
H64B C64D H64C 109.5 . . ?
C29D C65D H65A 108.5 . . ?
C29D C65D H65B 108.5 . . ?
H65A C65D H65B 107.5 . . ?
C66D C65D C29D 114.91(18) . . ?
C66D C65D H65A 108.5 . . ?
C66D C65D H65B 108.5 . . ?
C65D C66D H66A 109.0 . . ?
C65D C66D H66B 109.0 . . ?
H66A C66D H66B 107.8 . . ?
C67D C66D C65D 112.8(2) . . ?
C67D C66D H66A 109.0 . . ?
C67D C66D H66B 109.0 . . ?
C66D C67D H67A 108.3 . . ?
C66D C67D H67B 108.3 . . ?
H67A C67D H67B 107.4 . . ?
C68D C67D C66D 115.8(2) . . ?
C68D C67D H67A 108.3 . . ?
C68D C67D H67B 108.3 . . ?
C67D C68D H68A 108.8 . . ?
C67D C68D H68B 108.8 . . ?
C67D C68D C69D 113.9(2) . . ?
H68A C68D H68B 107.7 . . ?
C69D C68D H68A 108.8 . . ?
C69D C68D H68B 108.8 . . ?
C68D C69D H69A 108.9 . . ?
C68D C69D H69B 108.9 . . ?
C68D C69D C70D 113.2(3) . . ?
H69A C69D H69B 107.8 . . ?
C70D C69D H69A 108.9 . . ?
C70D C69D H69B 108.9 . . ?
C69D C70D H70A 109.5 . . ?
C69D C70D H70B 109.5 . . ?
C69D C70D H70C 109.5 . . ?
H70A C70D H70B 109.5 . . ?
H70A C70D H70C 109.5 . . ?
H70B C70D H70C 109.5 . . ?
C33D C71D H71A 108.5 . . ?
C33D C71D H71B 108.5 . . ?
H71A C71D H71B 107.5 . . ?
C72D C71D C33D 115.27(17) . . ?
C72D C71D H71A 108.5 . . ?
C72D C71D H71B 108.5 . . ?
C71D C72D H72A 108.8 . . ?
C71D C72D H72B 108.8 . . ?
H72A C72D H72B 107.7 . . ?
C73D C72D C71D 113.72(18) . . ?
C73D C72D H72A 108.8 . . ?
C73D C72D H72B 108.8 . . ?
C72D C73D H73A 108.8 . . ?
C72D C73D H73B 108.8 . . ?
H73A C73D H73B 107.7 . . ?
C74D C73D C72D 113.76(19) . . ?
C74D C73D H73A 108.8 . . ?
C74D C73D H73B 108.8 . . ?
C73D C74D H74A 108.7 . . ?
C73D C74D H74B 108.7 . . ?
H74A C74D H74B 107.6 . . ?
C75D C74D C73D 114.1(2) . . ?
C75D C74D H74A 108.7 . . ?
C75D C74D H74B 108.7 . . ?
C74D C75D H75A 108.8 . . ?
C74D C75D H75B 108.8 . . ?
C74D C75D C76D 113.8(3) . . ?
H75A C75D H75B 107.7 . . ?
C76D C75D H75A 108.8 . . ?
C76D C75D H75B 108.8 . . ?
C75D C76D H76A 109.5 . . ?
C75D C76D H76B 109.5 . . ?
C75D C76D H76C 109.5 . . ?
H76A C76D H76B 109.5 . . ?
H76A C76D H76C 109.5 . . ?
H76B C76D H76C 109.5 . . ?
C33D C77D H77A 108.2 . . ?
C33D C77D H77B 108.2 . . ?
H77A C77D H77B 107.4 . . ?
C78D C77D C33D 116.20(17) . . ?
C78D C77D H77A 108.2 . . ?
C78D C77D H77B 108.2 . . ?
C77D C78D H78A 108.9 . . ?
C77D C78D H78B 108.9 . . ?
C77D C78D C79D 113.3(2) . . ?
H78A C78D H78B 107.7 . . ?
C79D C78D H78A 108.9 . . ?
C79D C78D H78B 108.9 . . ?
C78D C79D H79A 108.6 . . ?
C78D C79D H79B 108.6 . . ?
H79A C79D H79B 107.6 . . ?
C80D C79D C78D 114.8(3) . . ?
C80D C79D H79A 108.6 . . ?
C80D C79D H79B 108.6 . . ?
C79D C80D H80A 108.7 . . ?
C79D C80D H80B 108.7 . . ?
C79D C80D C81D 114.2(3) . . ?
H80A C80D H80B 107.6 . . ?
C81D C80D H80A 108.7 . . ?
C81D C80D H80B 108.7 . . ?
C80D C81D H81A 108.9 . . ?
C80D C81D H81B 108.9 . . ?
H81A C81D H81B 107.7 . . ?
C82D C81D C80D 113.2(4) . . ?
C82D C81D H81A 108.9 . . ?
C82D C81D H81B 108.9 . . ?
C81D C82D H82A 109.5 . . ?
C81D C82D H82B 109.5 . . ?
C81D C82D H82C 109.5 . . ?
H82A C82D H82B 109.5 . . ?
H82A C82D H82C 109.5 . . ?
H82B C82D H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 174.12(18) . . . . ?
C1A C2A C3A C35A 55.2(2) . . . . ?
C1A C2A C3A C41A -67.2(2) . . . . ?
C1A C2A C17A C16A -175.23(17) . . . . ?
C1A C2A C17A C18A 2.2(3) . . . . ?
C2A C1A C34A C19A -1.9(3) . . . . ?
C2A C1A C34A C33A 170.12(18) . . . . ?
C2A C3A C4A C5A -178.02(19) . . . . ?
C2A C3A C4A C16A 1.4(2) . . . . ?
C2A C3A C35A C36A 58.6(2) . . . . ?
C2A C3A C41A C42A -56.9(2) . . . . ?
C2A C17A C18A C19A -2.0(3) . . . . ?
C3A C2A C17A C16A 0.3(2) . . . . ?
C3A C2A C17A C18A 177.75(16) . . . . ?
C3A C4A C5A C6A 178.20(18) . . . . ?
C3A C4A C16A C15A -178.75(17) . . . . ?
C3A C4A C16A C17A -1.4(2) . . . . ?
C3A C35A C36A C37A -171.79(17) . . . . ?
C3A C41A C42A C43A -171.62(17) . . . . ?
C4A C3A C35A C36A -53.7(2) . . . . ?
C4A C3A C41A C42A 55.8(2) . . . . ?
C4A C5A C6A C7A -178.78(18) . . . . ?
C4A C5A C6A C14A 0.2(3) . . . . ?
C4A C16A C17A C2A 0.6(2) . . . . ?
C4A C16A C17A C18A -176.47(18) . . . . ?
C5A C4A C16A C15A 0.8(3) . . . . ?
C5A C4A C16A C17A 178.15(17) . . . . ?
C5A C6A C7A C8A 177.91(19) . . . . ?
C5A C6A C7A C47A 60.9(3) . . . . ?
C5A C6A C7A C53A -62.5(3) . . . . ?
C5A C6A C14A C13A -177.28(17) . . . . ?
C5A C6A C14A C15A 1.3(3) . . . . ?
C6A C7A C8A C9A -176.81(19) . . . . ?
C6A C7A C8A C13A 0.0(2) . . . . ?
C6A C7A C47A C48A 51.0(2) . . . . ?
C6A C7A C53A C54A -56.8(2) . . . . ?
C6A C14A C15A C16A -1.7(3) . . . . ?
C7A C6A C14A C13A 1.9(2) . . . . ?
C7A C6A C14A C15A -179.58(17) . . . . ?
C7A C8A C9A C10A 175.55(18) . . . . ?
C7A C8A C13A C12A -176.11(17) . . . . ?
C7A C8A C13A C14A 1.1(2) . . . . ?
C7A C47A C48A C49A 167.00(18) . . . . ?
C7A C53A C54A C55A 165.72(18) . . . . ?
C8A C7A C47A C48A -60.4(2) . . . . ?
C8A C7A C53A C54A 55.7(2) . . . . ?
C8A C9A C10A C11A 0.2(3) . . . . ?
C8A C13A C14A C6A -1.8(2) . . . . ?
C8A C13A C14A C15A 179.82(19) . . . . ?
C9A C8A C13A C12A 1.0(3) . . . . ?
C9A C8A C13A C14A 178.19(17) . . . . ?
C9A C10A C11A C12A 0.6(3) . . . . ?
C10A C11A C12A C13A -0.6(3) . . . . ?
C11A C12A C13A C8A -0.2(3) . . . . ?
C11A C12A C13A C14A -176.6(2) . . . . ?
C12A C13A C14A C6A 175.0(2) . . . . ?
C12A C13A C14A C15A -3.4(4) . . . . ?
C13A C8A C9A C10A -1.0(3) . . . . ?
C13A C14A C15A C16A 176.48(18) . . . . ?
C14A C6A C7A C8A -1.2(2) . . . . ?
C14A C6A C7A C47A -118.22(18) . . . . ?
C14A C6A C7A C53A 118.46(18) . . . . ?
C14A C15A C16A C4A 0.7(3) . . . . ?
C14A C15A C16A C17A -176.03(18) . . . . ?
C15A C16A C17A C2A 177.70(19) . . . . ?
C15A C16A C17A C18A 0.6(3) . . . . ?
C16A C4A C5A C6A -1.2(3) . . . . ?
C16A C17A C18A C19A 174.79(18) . . . . ?
C17A C2A C3A C4A -1.0(2) . . . . ?
C17A C2A C3A C35A -120.00(17) . . . . ?
C17A C2A C3A C41A 117.62(17) . . . . ?
C17A C18A C19A C20A -176.72(18) . . . . ?
C17A C18A C19A C34A -0.1(3) . . . . ?
C18A C19A C20A C21A -7.4(3) . . . . ?
C18A C19A C20A C32A 174.16(18) . . . . ?
C18A C19A C34A C1A 2.0(3) . . . . ?
C18A C19A C34A C33A -171.15(16) . . . . ?
C19A C20A C21A C22A -177.56(17) . . . . ?
C19A C20A C32A C31A 178.44(17) . . . . ?
C19A C20A C32A C33A -1.6(2) . . . . ?
C20A C19A C34A C1A 179.38(16) . . . . ?
C20A C19A C34A C33A 6.2(2) . . . . ?
C20A C21A C22A C23A 177.55(18) . . . . ?
C20A C21A C22A C30A -0.4(3) . . . . ?
C20A C32A C33A C34A 4.95(19) . . . . ?
C20A C32A C33A C71A -109.96(17) . . . . ?
C20A C32A C33A C77A 127.81(17) . . . . ?
C21A C20A C32A C31A -0.2(3) . . . . ?
C21A C20A C32A C33A 179.76(16) . . . . ?
C21A C22A C23A C24A 6.2(3) . . . . ?
C21A C22A C23A C28A -175.46(18) . . . . ?
C21A C22A C30A C29A 175.99(16) . . . . ?
C21A C22A C30A C31A -0.4(3) . . . . ?
C22A C23A C24A C25A 178.22(19) . . . . ?
C22A C23A C28A C27A -179.51(17) . . . . ?
C22A C23A C28A C29A -2.0(2) . . . . ?
C22A C30A C31A C32A 0.9(3) . . . . ?
C23A C22A C30A C29A -2.4(2) . . . . ?
C23A C22A C30A C31A -178.79(17) . . . . ?
C23A C24A C25A C26A 0.5(3) . . . . ?
C23A C28A C29A C30A 0.6(2) . . . . ?
C23A C28A C29A C59A -119.92(17) . . . . ?
C23A C28A C29A C65A 118.69(18) . . . . ?
C24A C23A C28A C27A -1.0(3) . . . . ?
C24A C23A C28A C29A 176.53(17) . . . . ?
C24A C25A C26A C27A 0.0(3) . . . . ?
C25A C26A C27A C28A -0.9(3) . . . . ?
C26A C27A C28A C23A 1.4(3) . . . . ?
C26A C27A C28A C29A -175.63(19) . . . . ?
C27A C28A C29A C30A 177.81(19) . . . . ?
C27A C28A C29A C59A 57.3(3) . . . . ?
C27A C28A C29A C65A -64.1(3) . . . . ?
C28A C23A C24A C25A 0.0(3) . . . . ?
C28A C29A C30A C22A 1.1(2) . . . . ?
C28A C29A C30A C31A 177.20(18) . . . . ?
C28A C29A C59A C60A 171.41(17) . . . . ?
C28A C29A C65A C66A -51.5(2) . . . . ?
C29A C30A C31A C32A -174.79(18) . . . . ?
C29A C59A C60A C61A 166.77(18) . . . . ?
C29A C65A C66A C67A -172.69(18) . . . . ?
C30A C22A C23A C24A -175.65(19) . . . . ?
C30A C22A C23A C28A 2.7(2) . . . . ?
C30A C29A C59A C60A 59.4(2) . . . . ?
C30A C29A C65A C66A 60.7(2) . . . . ?
C30A C31A C32A C20A -0.7(3) . . . . ?
C30A C31A C32A C33A 179.41(17) . . . . ?
C31A C32A C33A C34A -175.11(18) . . . . ?
C31A C32A C33A C71A 70.0(2) . . . . ?
C31A C32A C33A C77A -52.3(3) . . . . ?
C32A C20A C21A C22A 0.7(3) . . . . ?
C32A C33A C34A C1A -179.40(18) . . . . ?
C32A C33A C34A C19A -6.8(2) . . . . ?
C32A C33A C71A C72A 55.6(2) . . . . ?
C32A C33A C77A C78A -65.2(2) . . . . ?
C33A C71A C72A C73A 172.56(18) . . . . ?
C33A C77A C78A C79A 67.6(3) . . . . ?
C34A C1A C2A C3A -174.96(18) . . . . ?
C34A C1A C2A C17A -0.2(3) . . . . ?
C34A C19A C20A C21A 175.63(18) . . . . ?
C34A C19A C20A C32A -2.8(2) . . . . ?
C34A C33A C71A C72A -54.5(2) . . . . ?
C34A C33A C77A C78A 50.4(2) . . . . ?
C35A C3A C4A C5A -59.7(3) . . . . ?
C35A C3A C4A C16A 119.81(17) . . . . ?
C35A C3A C41A C42A 179.47(16) . . . . ?
C35A C36A C37A C38A -175.21(19) . . . . ?
C36A C37A C38A C39A -173.9(2) . . . . ?
C37A C38A C39A C40A -174.8(3) . . . . ?
C41A C3A C4A C5A 62.2(2) . . . . ?
C41A C3A C4A C16A -118.37(17) . . . . ?
C41A C3A C35A C36A -176.77(17) . . . . ?
C41A C42A C43A C44A 177.62(19) . . . . ?
C42A C43A C44A C45A 177.5(2) . . . . ?
C43A C44A C45A C46A -179.6(2) . . . . ?
C47A C7A C8A C9A -58.9(3) . . . . ?
C47A C7A C8A C13A 117.90(17) . . . . ?
C47A C7A C53A C54A 179.34(17) . . . . ?
C47A C48A C49A C50A -176.7(2) . . . . ?
C48A C49A C50A C51A 172.4(2) . . . . ?
C49A C50A C51A C52A 176.3(3) . . . . ?
C53A C7A C8A C9A 64.9(3) . . . . ?
C53A C7A C8A C13A -118.33(18) . . . . ?
C53A C7A C47A C48A 174.59(17) . . . . ?
C53A C54A C55A C56A -176.9(2) . . . . ?
C54A C55A C56A C57A 179.5(2) . . . . ?
C55A C56A C57A C58A -62.2(3) . . . . ?
C59A C29A C30A C22A 117.47(18) . . . . ?
C59A C29A C30A C31A -66.5(3) . . . . ?
C59A C29A C65A C66A -172.18(17) . . . . ?
C59A C60A C61A C62A 169.38(19) . . . . ?
C60A C61A C62A C63A 170.1(2) . . . . ?
C61A C62A C63A C64A 172.4(2) . . . . ?
C65A C29A C30A C22A -118.01(18) . . . . ?
C65A C29A C30A C31A 58.1(3) . . . . ?
C65A C29A C59A C60A -65.7(2) . . . . ?
C65A C66A C67A C68A -170.2(2) . . . . ?
C66A C67A C68A C69A -177.0(2) . . . . ?
C67A C68A C69A C70A -177.0(3) . . . . ?
C71A C33A C34A C1A -63.6(2) . . . . ?
C71A C33A C34A C19A 109.08(17) . . . . ?
C71A C33A C77A C78A 171.88(17) . . . . ?
C71A C72A C73A C74A -179.13(19) . . . . ?
C72A C73A C74A C75A -179.6(2) . . . . ?
C73A C74A C75A C76A 178.4(3) . . . . ?
C77A C33A C34A C1A 57.9(3) . . . . ?
C77A C33A C34A C19A -129.49(17) . . . . ?
C77A C33A C71A C72A -179.14(17) . . . . ?
C77A C78A C79A C80A 170.0(2) . . . . ?
C78A C79A C80A C81A -72.1(3) . . . . ?
C79A C80A C81A C82A -177.3(3) . . . . ?
C1B C2B C3B C4B 178.23(18) . . . . ?
C1B C2B C3B C35B -64.9(2) . . . . ?
C1B C2B C3B C41B 57.9(2) . . . . ?
C1B C2B C17B C16B -179.16(17) . . . . ?
C1B C2B C17B C18B 2.5(3) . . . . ?
C2B C1B C34B C19B -2.1(3) . . . . ?
C2B C1B C34B C33B 176.64(18) . . . . ?
C2B C3B C4B C5B 175.28(18) . . . . ?
C2B C3B C4B C16B 1.51(19) . . . . ?
C2B C3B C35B C36B -58.4(2) . . . . ?
C2B C3B C41B C42B 47.2(2) . . . . ?
C2B C17B C18B C19B -1.2(3) . . . . ?
C3B C2B C17B C16B 0.0(2) . . . . ?
C3B C2B C17B C18B -178.32(16) . . . . ?
C3B C4B C5B C6B -173.42(17) . . . . ?
C3B C4B C16B C15B 176.21(16) . . . . ?
C3B C4B C16B C17B -1.6(2) . . . . ?
C3B C35B C36B C37B 179.16(18) . . . . ?
C3B C41B C42B C43B 179.42(16) . . . . ?
C4B C3B C35B C36B 52.8(2) . . . . ?
C4B C3B C41B C42B -65.5(2) . . . . ?
C4B C5B C6B C7B 171.28(18) . . . . ?
C4B C5B C6B C14B -1.9(3) . . . . ?
C4B C16B C17B C2B 1.0(2) . . . . ?
C4B C16B C17B C18B 179.06(19) . . . . ?
C5B C4B C16B C15B 2.0(3) . . . . ?
C5B C4B C16B C17B -175.78(17) . . . . ?
C5B C6B C7B C8B 177.91(18) . . . . ?
C5B C6B C7B C47B -66.0(2) . . . . ?
C5B C6B C7B C53B 54.6(3) . . . . ?
C5B C6B C14B C13B -178.92(17) . . . . ?
C5B C6B C14B C15B 2.3(3) . . . . ?
C6B C7B C8B C9B -175.4(2) . . . . ?
C6B C7B C8B C13B 7.0(2) . . . . ?
C6B C7B C47B C48B -48.9(2) . . . . ?
C6B C7B C53B C54B 66.3(2) . . . . ?
C6B C14B C15B C16B -0.5(3) . . . . ?
C7B C6B C14B C13B 6.8(2) . . . . ?
C7B C6B C14B C15B -171.90(17) . . . . ?
C7B C8B C9B C10B -177.43(19) . . . . ?
C7B C8B C13B C12B 176.69(18) . . . . ?
C7B C8B C13B C14B -3.4(2) . . . . ?
C7B C47B C48B C49B -164.52(19) . . . . ?
C7B C53B C54B C55B -162.44(17) . . . . ?
C8B C7B C47B C48B 61.3(2) . . . . ?
C8B C7B C53B C54B -49.1(2) . . . . ?
C8B C9B C10B C11B 1.2(3) . . . . ?
C8B C13B C14B C6B -2.1(2) . . . . ?
C8B C13B C14B C15B 176.46(19) . . . . ?
C9B C8B C13B C12B -1.1(3) . . . . ?
C9B C8B C13B C14B 178.78(17) . . . . ?
C9B C10B C11B C12B -1.3(3) . . . . ?
C10B C11B C12B C13B 0.1(3) . . . . ?
C11B C12B C13B C8B 1.1(3) . . . . ?
C11B C12B C13B C14B -178.8(2) . . . . ?
C12B C13B C14B C6B 177.8(2) . . . . ?
C12B C13B C14B C15B -3.7(4) . . . . ?
C13B C8B C9B C10B 0.0(3) . . . . ?
C13B C14B C15B C16B -178.94(18) . . . . ?
C14B C6B C7B C8B -8.4(2) . . . . ?
C14B C6B C7B C47B 107.72(18) . . . . ?
C14B C6B C7B C53B -131.67(17) . . . . ?
C14B C15B C16B C4B -1.6(3) . . . . ?
C14B C15B C16B C17B 175.60(18) . . . . ?
C15B C16B C17B C2B -176.48(19) . . . . ?
C15B C16B C17B C18B 1.6(3) . . . . ?
C16B C4B C5B C6B -0.2(3) . . . . ?
C16B C17B C18B C19B -179.06(18) . . . . ?
C17B C2B C3B C4B -0.9(2) . . . . ?
C17B C2B C3B C35B 115.95(17) . . . . ?
C17B C2B C3B C41B -121.17(17) . . . . ?
C17B C18B C19B C20B 178.44(18) . . . . ?
C17B C18B C19B C34B -1.7(3) . . . . ?
C18B C19B C20B C21B -3.3(4) . . . . ?
C18B C19B C20B C32B 177.03(19) . . . . ?
C18B C19B C34B C1B 3.4(3) . . . . ?
C18B C19B C34B C33B -175.47(17) . . . . ?
C19B C20B C21B C22B 178.97(19) . . . . ?
C19B C20B C32B C31B -177.67(17) . . . . ?
C19B C20B C32B C33B 0.2(2) . . . . ?
C20B C19B C34B C1B -176.69(17) . . . . ?
C20B C19B C34B C33B 4.4(2) . . . . ?
C20B C21B C22B C23B -179.83(19) . . . . ?
C20B C21B C22B C30B -1.1(3) . . . . ?
C20B C32B C33B C34B 2.2(2) . . . . ?
C20B C32B C33B C71B 121.80(18) . . . . ?
C20B C32B C33B C77B -114.99(18) . . . . ?
C21B C20B C32B C31B 2.6(3) . . . . ?
C21B C20B C32B C33B -179.46(17) . . . . ?
C21B C22B C23B C24B -4.8(4) . . . . ?
C21B C22B C23B C28B 176.66(19) . . . . ?
C21B C22B C30B C29B -176.07(17) . . . . ?
C21B C22B C30B C31B 2.5(3) . . . . ?
C22B C23B C24B C25B -178.9(2) . . . . ?
C22B C23B C28B C27B 179.85(17) . . . . ?
C22B C23B C28B C29B 0.7(2) . . . . ?
C22B C30B C31B C32B -1.3(3) . . . . ?
C23B C22B C30B C29B 2.9(2) . . . . ?
C23B C22B C30B C31B -178.50(17) . . . . ?
C23B C24B C25B C26B -0.4(3) . . . . ?
C23B C28B C29B C30B 1.0(2) . . . . ?
C23B C28B C29B C59B 120.13(17) . . . . ?
C23B C28B C29B C65B -116.69(17) . . . . ?
C24B C23B C28B C27B 1.1(3) . . . . ?
C24B C23B C28B C29B -178.05(17) . . . . ?
C24B C25B C26B C27B 0.7(3) . . . . ?
C25B C26B C27B C28B -0.1(3) . . . . ?
C26B C27B C28B C23B -0.8(3) . . . . ?
C26B C27B C28B C29B 178.26(19) . . . . ?
C27B C28B C29B C30B -178.10(19) . . . . ?
C27B C28B C29B C59B -59.0(3) . . . . ?
C27B C28B C29B C65B 64.2(2) . . . . ?
C28B C23B C24B C25B -0.6(3) . . . . ?
C28B C29B C30B C22B -2.4(2) . . . . ?
C28B C29B C30B C31B 179.14(19) . . . . ?
C28B C29B C59B C60B -60.3(2) . . . . ?
C28B C29B C65B C66B 56.1(2) . . . . ?
C29B C30B C31B C32B 177.02(18) . . . . ?
C29B C59B C60B C61B 162.06(18) . . . . ?
C29B C65B C66B C67B -171.14(17) . . . . ?
C30B C22B C23B C24B 176.3(2) . . . . ?
C30B C22B C23B C28B -2.2(2) . . . . ?
C30B C29B C59B C60B 51.9(2) . . . . ?
C30B C29B C65B C66B -55.8(2) . . . . ?
C30B C31B C32B C20B -1.2(3) . . . . ?
C30B C31B C32B C33B -178.77(18) . . . . ?
C31B C32B C33B C34B 179.94(19) . . . . ?
C31B C32B C33B C71B -60.5(3) . . . . ?
C31B C32B C33B C77B 62.8(3) . . . . ?
C32B C20B C21B C22B -1.4(3) . . . . ?
C32B C33B C34B C1B 177.14(19) . . . . ?
C32B C33B C34B C19B -4.0(2) . . . . ?
C32B C33B C71B C72B -58.9(2) . . . . ?
C32B C33B C77B C78B 56.6(2) . . . . ?
C33B C71B C72B C73B -169.6(2) . . . . ?
C33B C77B C78B C79B 178.64(18) . . . . ?
C34B C1B C2B C3B -179.88(18) . . . . ?
C34B C1B C2B C17B -0.8(3) . . . . ?
C34B C19B C20B C21B 176.82(19) . . . . ?
C34B C19B C20B C32B -2.8(2) . . . . ?
C34B C33B C71B C72B 54.2(2) . . . . ?
C34B C33B C77B C78B -54.7(2) . . . . ?
C35B C3B C4B C5B 57.6(2) . . . . ?
C35B C3B C4B C16B -116.21(17) . . . . ?
C35B C3B C41B C42B 170.79(15) . . . . ?
C35B C36B C37B C38B 179.93(19) . . . . ?
C36B C37B C38B C39B 179.4(2) . . . . ?
C37B C38B C39B C40B 66.7(3) . . . . ?
C41B C3B C4B C5B -66.1(2) . . . . ?
C41B C3B C4B C16B 120.08(17) . . . . ?
C41B C3B C35B C36B 178.31(16) . . . . ?
C41B C42B C43B C44B 178.12(17) . . . . ?
C42B C43B C44B C45B 174.82(18) . . . . ?
C43B C44B C45B C46B 178.6(2) . . . . ?
C47B C7B C8B C9B 68.7(3) . . . . ?
C47B C7B C8B C13B -108.86(18) . . . . ?
C47B C7B C53B C54B -171.87(17) . . . . ?
C47B C48B C49B C50B -58.1(3) . . . . ?
C48B C49B C50B C51B -176.8(3) . . . . ?
C49B C50B C51B C52B -179.4(3) . . . . ?
C53B C7B C8B C9B -52.7(3) . . . . ?
C53B C7B C8B C13B 129.67(18) . . . . ?
C53B C7B C47B C48B -173.12(17) . . . . ?
C53B C54B C55B C56B -172.85(18) . . . . ?
C54B C55B C56B C57B -173.9(2) . . . . ?
C55B C56B C57B C58B 174.6(2) . . . . ?
C59B C29B C30B C22B -120.27(18) . . . . ?
C59B C29B C30B C31B 61.3(3) . . . . ?
C59B C29B C65B C66B 179.38(17) . . . . ?
C59B C60B C61B C62B 176.00(19) . . . . ?
C60B C61B C62B C63B 179.7(2) . . . . ?
C61B C62B C63B C64B 176.6(2) . . . . ?
C65B C29B C30B C22B 116.05(18) . . . . ?
C65B C29B C30B C31B -62.4(3) . . . . ?
C65B C29B C59B C60B 175.77(17) . . . . ?
C65B C66B C67B C68B 174.5(2) . . . . ?
C66B C67B C68B C69B -171.5(2) . . . . ?
C67B C68B C69B C70B 66.7(3) . . . . ?
C71B C33B C34B C1B 56.7(3) . . . . ?
C71B C33B C34B C19B -124.48(18) . . . . ?
C71B C33B C77B C78B -177.97(17) . . . . ?
C71B C72B C73B C74B -179.4(3) . . . . ?
C72B C73B C74B C75B -76.3(5) . . . . ?
C73B C74B C75B C76B -167.3(4) . . . . ?
C77B C33B C34B C1B -64.9(3) . . . . ?
C77B C33B C34B C19B 113.90(18) . . . . ?
C77B C33B C71B C72B 176.60(16) . . . . ?
C77B C78B C79B C80B -59.1(3) . . . . ?
C78B C79B C80B C81B -169.1(2) . . . . ?
C79B C80B C81B C82B 179.2(2) . . . . ?
C1C C2C C3C C4C -179.4(2) . . . . ?
C1C C2C C3C C35C 66.0(3) . . . . ?
C1C C2C C3C C35E 50.3(5) . . . . ?
C1C C2C C3C C41C -58.0(3) . . . . ?
C1C C2C C17C C16C -179.86(19) . . . . ?
C1C C2C C17C C18C 0.9(3) . . . . ?
C2C C1C C34C C19C -0.7(3) . . . . ?
C2C C1C C34C C33C 178.7(2) . . . . ?
C2C C3C C4C C5C -179.1(2) . . . . ?
C2C C3C C4C C16C -1.4(2) . . . . ?
C2C C3C C35C C36C 61.2(3) . . . . ?
C2C C3C C35E C36E 59.8(7) . . . . ?
C2C C3C C41C C42C -56.1(3) . . . . ?
C2C C17C C18C C19C -0.8(3) . . . . ?
C3C C2C C17C C16C -0.3(2) . . . . ?
C3C C2C C17C C18C -179.48(18) . . . . ?
C3C C4C C5C C6C 176.3(2) . . . . ?
C3C C4C C16C C15C -177.16(18) . . . . ?
C3C C4C C16C C17C 1.4(2) . . . . ?
C3C C35C C36C C37C -170.4(3) . . . . ?
C3C C35E C36E C37E -161.4(7) . . . . ?
C3C C41C C42C C43C 160.8(2) . . . . ?
C4C C3C C35C C36C -48.1(3) . . . . ?
C4C C3C C35E C36E -60.2(7) . . . . ?
C4C C3C C41C C42C 57.3(3) . . . . ?
C4C C5C C6C C7C -178.4(2) . . . . ?
C4C C5C C6C C14C 0.7(3) . . . . ?
C4C C16C C17C C2C -0.7(2) . . . . ?
C4C C16C C17C C18C 178.4(2) . . . . ?
C5C C4C C16C C15C 0.8(3) . . . . ?
C5C C4C C16C C17C 179.28(18) . . . . ?
C5C C6C C7C C8C 179.0(2) . . . . ?
C5C C6C C7C C47C 61.0(3) . . . . ?
C5C C6C C7C C53C -66.7(3) . . . . ?
C5C C6C C7C C53E -49.9(5) . . . . ?
C5C C6C C14C C13C -179.07(19) . . . . ?
C5C C6C C14C C15C 0.4(3) . . . . ?
C6C C7C C8C C9C -179.8(2) . . . . ?
C6C C7C C8C C13C 0.1(2) . . . . ?
C6C C7C C47C C48C 51.1(3) . . . . ?
C6C C7C C53C C54C -53.6(4) . . . . ?
C6C C7C C53E C54E -66.7(8) . . . . ?
C6C C14C C15C C16C -0.8(3) . . . . ?
C7C C6C C14C C13C 0.2(2) . . . . ?
C7C C6C C14C C15C 179.59(18) . . . . ?
C7C C8C C9C C10C 179.5(2) . . . . ?
C7C C8C C13C C12C -179.3(2) . . . . ?
C7C C8C C13C C14C 0.0(2) . . . . ?
C7C C47C C48C C49C 175.86(19) . . . . ?
C7C C53C C54C C55C 169.9(3) . . . . ?
C7C C53E C54E C55E 157.4(8) . . . . ?
C8C C7C C47C C48C -60.8(2) . . . . ?
C8C C7C C53C C54C 56.3(3) . . . . ?
C8C C7C C53E C54E 52.6(8) . . . . ?
C8C C9C C10C C11C 0.0(4) . . . . ?
C8C C13C C14C C6C -0.1(2) . . . . ?
C8C C13C C14C C15C -179.5(2) . . . . ?
C9C C8C C13C C12C 0.5(3) . . . . ?
C9C C8C C13C C14C 179.9(2) . . . . ?
C9C C10C C11C C12C 0.2(4) . . . . ?
C10C C11C C12C C13C 0.0(4) . . . . ?
C11C C12C C13C C8C -0.3(4) . . . . ?
C11C C12C C13C C14C -179.5(2) . . . . ?
C12C C13C C14C C6C 179.2(2) . . . . ?
C12C C13C C14C C15C -0.2(4) . . . . ?
C13C C8C C9C C10C -0.4(4) . . . . ?
C13C C14C C15C C16C 178.5(2) . . . . ?
C14C C6C C7C C8C -0.1(2) . . . . ?
C14C C6C C7C C47C -118.2(2) . . . . ?
C14C C6C C7C C53C 114.2(2) . . . . ?
C14C C6C C7C C53E 131.0(5) . . . . ?
C14C C15C C16C C4C 0.3(3) . . . . ?
C14C C15C C16C C17C -177.88(19) . . . . ?
C15C C16C C17C C2C 177.7(2) . . . . ?
C15C C16C C17C C18C -3.2(4) . . . . ?
C16C C4C C5C C6C -1.2(3) . . . . ?
C16C C17C C18C C19C -179.81(19) . . . . ?
C17C C2C C3C C4C 1.0(2) . . . . ?
C17C C2C C3C C35C -113.6(2) . . . . ?
C17C C2C C3C C35E -129.3(5) . . . . ?
C17C C2C C3C C41C 122.4(2) . . . . ?
C17C C18C C19C C20C 178.60(19) . . . . ?
C17C C18C C19C C34C -0.1(3) . . . . ?
C18C C19C C20C C21C -3.5(4) . . . . ?
C18C C19C C20C C32C 179.2(2) . . . . ?
C18C C19C C34C C1C 0.8(3) . . . . ?
C18C C19C C34C C33C -178.63(17) . . . . ?
C19C C20C C21C C22C -176.02(19) . . . . ?
C19C C20C C32C C31C 176.31(18) . . . . ?
C19C C20C C32C C33C 0.8(2) . . . . ?
C20C C19C C34C C1C -178.12(19) . . . . ?
C20C C19C C34C C33C 2.4(2) . . . . ?
C20C C21C C22C C23C 178.49(18) . . . . ?
C20C C21C C22C C30C 0.6(3) . . . . ?
C20C C32C C33C C34C 0.6(2) . . . . ?
C20C C32C C33C C71C -117.57(18) . . . . ?
C20C C32C C33C C77C 118.37(18) . . . . ?
C21C C20C C32C C31C -1.3(3) . . . . ?
C21C C20C C32C C33C -176.84(17) . . . . ?
C21C C22C C23C C24C 5.0(3) . . . . ?
C21C C22C C23C C28C -176.31(19) . . . . ?
C21C C22C C30C C29C 172.80(17) . . . . ?
C21C C22C C30C C31C -1.8(3) . . . . ?
C22C C23C C24C C25C 178.10(19) . . . . ?
C22C C23C C28C C27C -179.01(17) . . . . ?
C22C C23C C28C C29C 2.6(2) . . . . ?
C22C C30C C31C C32C 1.5(3) . . . . ?
C23C C22C C30C C29C -5.6(2) . . . . ?
C23C C22C C30C C31C 179.81(17) . . . . ?
C23C C24C C25C C26C 0.2(3) . . . . ?
C23C C28C C29C C30C -5.5(2) . . . . ?
C23C C28C C29C C59C -127.48(18) . . . . ?
C23C C28C C29C C65C 110.56(18) . . . . ?
C24C C23C C28C C27C -0.2(3) . . . . ?
C24C C23C C28C C29C -178.57(17) . . . . ?
C24C C25C C26C C27C 0.7(3) . . . . ?
C25C C26C C27C C28C -1.3(3) . . . . ?
C26C C27C C28C C23C 1.0(3) . . . . ?
C26C C27C C28C C29C 179.14(19) . . . . ?
C27C C28C C29C C30C 176.24(19) . . . . ?
C27C C28C C29C C59C 54.3(3) . . . . ?
C27C C28C C29C C65C -67.7(3) . . . . ?
C28C C23C C24C C25C -0.4(3) . . . . ?
C28C C29C C30C C22C 6.7(2) . . . . ?
C28C C29C C30C C31C -179.09(19) . . . . ?
C28C C29C C59C C60C 42.9(2) . . . . ?
C28C C29C C65C C66C -58.0(2) . . . . ?
C29C C30C C31C C32C -172.22(19) . . . . ?
C29C C59C C60C C61C 163.69(17) . . . . ?
C29C C65C C66C C67C -179.72(18) . . . . ?
C30C C22C C23C C24C -176.8(2) . . . . ?
C30C C22C C23C C28C 1.8(2) . . . . ?
C30C C29C C59C C60C -72.2(2) . . . . ?
C30C C29C C65C C66C 52.7(2) . . . . ?
C30C C31C C32C C20C 0.1(3) . . . . ?
C30C C31C C32C C33C 174.86(18) . . . . ?
C31C C32C C33C C34C -174.64(19) . . . . ?
C31C C32C C33C C71C 67.2(3) . . . . ?
C31C C32C C33C C77C -56.8(3) . . . . ?
C32C C20C C21C C22C 1.0(3) . . . . ?
C32C C33C C34C C1C 178.7(2) . . . . ?
C32C C33C C34C C19C -1.8(2) . . . . ?
C32C C33C C71C C72C 66.3(2) . . . . ?
C32C C33C C77C C78C -54.9(2) . . . . ?
C33C C71C C72C C73C -174.00(17) . . . . ?
C33C C77C C78C C79C -173.74(19) . . . . ?
C34C C1C C2C C3C -179.7(2) . . . . ?
C34C C1C C2C C17C -0.1(3) . . . . ?
C34C C19C C20C C21C 175.3(2) . . . . ?
C34C C19C C20C C32C -2.0(2) . . . . ?
C34C C33C C71C C72C -46.2(2) . . . . ?
C34C C33C C77C C78C 56.6(2) . . . . ?
C35C C3C C4C C5C -64.2(3) . . . . ?
C35C C3C C4C C16C 113.5(2) . . . . ?
C35C C3C C35E C36E -14.9(11) . . . . ?
C35C C3C C41C C42C -178.7(2) . . . . ?
C35C C36C C37C C38C 65.4(4) . . . . ?
C36C C37C C38C C39C 168.4(3) . . . . ?
C37C C38C C39C C40C 175.4(3) . . . . ?
C35E C3C C4C C5C -52.8(5) . . . . ?
C35E C3C C4C C16C 125.0(5) . . . . ?
C35E C3C C35C C36C 172.5(17) . . . . ?
C35E C3C C41C C42C -175.4(4) . . . . ?
C35E C36E C37E C38E -176.8(8) . . . . ?
C36E C37E C38E C39E 178.7(9) . . . . ?
C37E C38E C39E C40E 67.7(14) . . . . ?
C41C C3C C4C C5C 61.2(3) . . . . ?
C41C C3C C4C C16C -121.06(19) . . . . ?
C41C C3C C35C C36C -174.8(3) . . . . ?
C41C C3C C35E C36E 177.0(6) . . . . ?
C41C C42C C43C C44C -178.8(3) . . . . ?
C42C C43C C44C C45C 173.0(4) . . . . ?
C43C C44C C45C C46C -176.7(6) . . . . ?
C47C C7C C8C C9C -61.9(3) . . . . ?
C47C C7C C8C C13C 117.9(2) . . . . ?
C47C C7C C53C C54C -179.3(3) . . . . ?
C47C C7C C53E C54E 176.0(7) . . . . ?
C47C C48C C49C C50C 176.7(2) . . . . ?
C48C C49C C50C C51C 170.5(2) . . . . ?
C49C C50C C51C C52C -75.4(4) . . . . ?
C53C C7C C8C C9C 64.3(3) . . . . ?
C53C C7C C8C C13C -115.8(2) . . . . ?
C53C C7C C47C C48C 176.5(2) . . . . ?
C53C C7C C53E C54E 23.6(12) . . . . ?
C53C C54C C55C C56C -173.6(3) . . . . ?
C54C C55C C56C C57C 179.9(3) . . . . ?
C55C C56C C57C C58C -65.3(5) . . . . ?
C53E C7C C8C C9C 56.4(5) . . . . ?
C53E C7C C8C C13C -123.8(5) . . . . ?
C53E C7C C47C C48C 168.5(4) . . . . ?
C53E C7C C53C C54C -149.2(17) . . . . ?
C53E C54E C55E C56E 175.3(10) . . . . ?
C54E C55E C56E C57E 162.2(12) . . . . ?
C55E C56E C57E C58E 169.1(12) . . . . ?
C59C C29C C30C C22C 129.12(18) . . . . ?
C59C C29C C30C C31C -56.7(3) . . . . ?
C59C C29C C65C C66C 176.67(17) . . . . ?
C59C C60C C61C C62C 174.88(18) . . . . ?
C60C C61C C62C C63C 169.91(19) . . . . ?
C61C C62C C63C C64C 177.6(2) . . . . ?
C65C C29C C30C C22C -109.97(18) . . . . ?
C65C C29C C30C C31C 64.2(3) . . . . ?
C65C C29C C59C C60C 166.12(17) . . . . ?
C65C C66C C67C C68C 177.0(2) . . . . ?
C66C C67C C68C C69C 179.0(2) . . . . ?
C67C C68C C69C C70C 62.2(3) . . . . ?
C71C C33C C34C C1C -61.5(3) . . . . ?
C71C C33C C34C C19C 117.97(18) . . . . ?
C71C C33C C77C C78C 179.58(17) . . . . ?
C71C C72C C73C C74C -179.57(17) . . . . ?
C72C C73C C74C C75C -175.38(18) . . . . ?
C73C C74C C75C C76C -178.1(2) . . . . ?
C77C C33C C34C C1C 61.4(3) . . . . ?
C77C C33C C34C C19C -119.17(18) . . . . ?
C77C C33C C71C C72C -169.54(16) . . . . ?
C77C C78C C79C C80C 177.6(2) . . . . ?
C78C C79C C80C C81C 178.3(3) . . . . ?
C79C C80C C81C C82C -177.9(4) . . . . ?
C1D C2D C3D C4D 178.3(2) . . . . ?
C1D C2D C3D C35D -65.5(3) . . . . ?
C1D C2D C3D C41D 55.6(3) . . . . ?
C1D C2D C17D C16D 179.31(18) . . . . ?
C1D C2D C17D C18D 0.2(3) . . . . ?
C2D C1D C34D C19D -0.7(3) . . . . ?
C2D C1D C34D C33D 175.86(19) . . . . ?
C2D C3D C4D C5D 176.0(2) . . . . ?
C2D C3D C4D C16D 3.5(2) . . . . ?
C2D C3D C35D C36D -59.6(2) . . . . ?
C2D C3D C41D C42D 46.1(3) . . . . ?
C2D C17D C18D C19D -0.5(3) . . . . ?
C3D C2D C17D C16D -0.8(2) . . . . ?
C3D C2D C17D C18D -179.98(18) . . . . ?
C3D C4D C5D C6D -170.8(2) . . . . ?
C3D C4D C16D C15D 172.62(18) . . . . ?
C3D C4D C16D C17D -4.2(2) . . . . ?
C3D C35D C36D C37D 176.5(3) . . . . ?
C3D C41D C42D C43D 175.0(2) . . . . ?
C4D C3D C35D C36D 51.2(2) . . . . ?
C4D C3D C41D C42D -68.7(2) . . . . ?
C4D C5D C6D C7D 174.0(2) . . . . ?
C4D C5D C6D C14D -0.7(3) . . . . ?
C4D C16D C17D C2D 3.1(2) . . . . ?
C4D C16D C17D C18D -177.9(2) . . . . ?
C5D C4D C16D C15D -0.4(3) . . . . ?
C5D C4D C16D C17D -177.23(19) . . . . ?
C5D C6D C7D C8D -177.4(2) . . . . ?
C5D C6D C7D C47D -53.2(4) . . . . ?
C5D C6D C7D C47F -71.3(4) . . . . ?
C5D C6D C7D C53D 61.9(3) . . . . ?
C5D C6D C14D C13D 177.7(2) . . . . ?
C5D C6D C14D C15D -0.2(3) . . . . ?
C6D C7D C8D C9D -179.0(2) . . . . ?
C6D C7D C8D C13D 1.6(2) . . . . ?
C6D C7D C47D C48D -60.9(4) . . . . ?
C6D C7D C47F C48F -47.6(6) . . . . ?
C6D C7D C53D C54D 52.8(3) . . . . ?
C6D C14D C15D C16D 0.8(3) . . . . ?
C7D C6D C14D C13D 2.2(3) . . . . ?
C7D C6D C14D C15D -175.64(19) . . . . ?
C7D C8D C9D C10D -179.7(2) . . . . ?
C7D C8D C13D C12D 179.27(19) . . . . ?
C7D C8D C13D C14D -0.5(2) . . . . ?
C7D C47D C48D C49D 168.2(3) . . . . ?
C7D C47F C48F C49F 148.6(6) . . . . ?
C7D C53D C54D C55D 179.9(2) . . . . ?
C8D C7D C47D C48D 54.3(3) . . . . ?
C8D C7D C47F C48F 57.9(5) . . . . ?
C8D C7D C53D C54D -61.0(3) . . . . ?
C8D C9D C10D C11D 0.7(3) . . . . ?
C8D C13D C14D C6D -1.1(2) . . . . ?
C8D C13D C14D C15D 176.5(2) . . . . ?
C9D C8D C13D C12D -0.2(3) . . . . ?
C9D C8D C13D C14D -179.88(19) . . . . ?
C9D C10D C11D C12D -0.5(3) . . . . ?
C10D C11D C12D C13D 0.0(3) . . . . ?
C11D C12D C13D C8D 0.4(3) . . . . ?
C11D C12D C13D C14D -180.0(2) . . . . ?
C12D C13D C14D C6D 179.2(2) . . . . ?
C12D C13D C14D C15D -3.2(4) . . . . ?
C13D C8D C9D C10D -0.4(3) . . . . ?
C13D C14D C15D C16D -176.5(2) . . . . ?
C14D C6D C7D C8D -2.3(2) . . . . ?
C14D C6D C7D C47D 121.9(3) . . . . ?
C14D C6D C7D C47F 103.9(3) . . . . ?
C14D C6D C7D C53D -123.0(2) . . . . ?
C14D C15D C16D C4D -0.5(3) . . . . ?
C14D C15D C16D C17D 175.6(2) . . . . ?
C15D C16D C17D C2D -173.3(2) . . . . ?
C15D C16D C17D C18D 5.7(4) . . . . ?
C16D C4D C5D C6D 1.0(3) . . . . ?
C16D C17D C18D C19D -179.4(2) . . . . ?
C17D C2D C3D C4D -1.5(2) . . . . ?
C17D C2D C3D C35D 114.65(19) . . . . ?
C17D C2D C3D C41D -124.26(19) . . . . ?
C17D C18D C19D C20D 179.3(2) . . . . ?
C17D C18D C19D C34D 0.2(3) . . . . ?
C18D C19D C20D C21D 0.2(4) . . . . ?
C18D C19D C20D C32D -179.2(2) . . . . ?
C18D C19D C34D C1D 0.4(3) . . . . ?
C18D C19D C34D C33D -176.66(18) . . . . ?
C19D C20D C21D C22D -178.3(2) . . . . ?
C19D C20D C32D C31D 176.80(19) . . . . ?
C19D C20D C32D C33D -4.0(2) . . . . ?
C20D C19D C34D C1D -178.87(18) . . . . ?
C20D C19D C34D C33D 4.1(2) . . . . ?
C20D C21D C22D C23D -177.4(2) . . . . ?
C20D C21D C22D C30D 1.7(3) . . . . ?
C20D C32D C33D C34D 6.1(2) . . . . ?
C20D C32D C33D C71D 126.97(19) . . . . ?
C20D C32D C33D C77D -109.95(19) . . . . ?
C21D C20D C32D C31D -2.7(3) . . . . ?
C21D C20D C32D C33D 176.48(19) . . . . ?
C21D C22D C23D C24D 0.2(4) . . . . ?
C21D C22D C23D C28D 179.0(2) . . . . ?
C21D C22D C30D C29D 178.21(18) . . . . ?
C21D C22D C30D C31D -2.9(3) . . . . ?
C22D C23D C24D C25D 178.3(2) . . . . ?
C22D C23D C28D C27D -178.61(19) . . . . ?
C22D C23D C28D C29D 2.8(2) . . . . ?
C22D C30D C31D C32D 1.3(3) . . . . ?
C23D C22D C30D C29D -2.5(2) . . . . ?
C23D C22D C30D C31D 176.35(19) . . . . ?
C23D C24D C25D C26D -0.1(3) . . . . ?
C23D C28D C29D C30D -4.0(2) . . . . ?
C23D C28D C29D C59D 113.48(19) . . . . ?
C23D C28D C29D C65D -123.12(19) . . . . ?
C24D C23D C28D C27D 0.4(3) . . . . ?
C24D C23D C28D C29D -178.25(19) . . . . ?
C24D C25D C26D C27D 0.7(3) . . . . ?
C25D C26D C27D C28D -0.7(3) . . . . ?
C26D C27D C28D C23D 0.2(3) . . . . ?
C26D C27D C28D C29D 178.5(2) . . . . ?
C27D C28D C29D C30D 177.5(2) . . . . ?
C27D C28D C29D C59D -65.0(3) . . . . ?
C27D C28D C29D C65D 58.4(3) . . . . ?
C28D C23D C24D C25D -0.4(3) . . . . ?
C28D C29D C30D C22D 3.9(2) . . . . ?
C28D C29D C30D C31D -174.8(2) . . . . ?
C28D C29D C59D C60D -52.8(2) . . . . ?
C28D C29D C65D C66D 60.7(2) . . . . ?
C29D C30D C31D C32D 179.9(2) . . . . ?
C29D C59D C60D C61D -178.35(19) . . . . ?
C29D C65D C66D C67D 175.55(18) . . . . ?
C30D C22D C23D C24D -179.0(2) . . . . ?
C30D C22D C23D C28D -0.2(2) . . . . ?
C30D C29D C59D C60D 58.5(2) . . . . ?
C30D C29D C65D C66D -52.3(2) . . . . ?
C30D C31D C32D C20D 1.5(3) . . . . ?
C30D C31D C32D C33D -177.5(2) . . . . ?
C31D C32D C33D C34D -174.8(2) . . . . ?
C31D C32D C33D C71D -53.9(3) . . . . ?
C31D C32D C33D C77D 69.1(3) . . . . ?
C32D C20D C21D C22D 1.0(3) . . . . ?
C32D C33D C34D C1D 177.0(2) . . . . ?
C32D C33D C34D C19D -6.1(2) . . . . ?
C32D C33D C71D C72D -54.3(2) . . . . ?
C32D C33D C77D C78D 60.4(2) . . . . ?
C33D C71D C72D C73D -168.84(18) . . . . ?
C33D C77D C78D C79D 173.6(2) . . . . ?
C34D C1D C2D C3D -179.39(19) . . . . ?
C34D C1D C2D C17D 0.4(3) . . . . ?
C34D C19D C20D C21D 179.4(2) . . . . ?
C34D C19D C20D C32D 0.0(2) . . . . ?
C34D C33D C71D C72D 59.9(2) . . . . ?
C34D C33D C77D C78D -50.4(2) . . . . ?
C35D C3D C4D C5D 59.2(3) . . . . ?
C35D C3D C4D C16D -113.32(19) . . . . ?
C35D C3D C41D C42D 168.42(19) . . . . ?
C35D C36D C37D C38D 179.8(3) . . . . ?
C36D C37D C38D C39D 145.7(5) . . . . ?
C37D C38D C39D C40D -63.2(9) . . . . ?
C41D C3D C4D C5D -63.0(3) . . . . ?
C41D C3D C4D C16D 124.5(2) . . . . ?
C41D C3D C35D C36D 177.08(18) . . . . ?
C41D C42D C43D C44D 59.8(3) . . . . ?
C42D C43D C44D C45D 169.2(2) . . . . ?
C43D C44D C45D C46D 172.3(2) . . . . ?
C47D C7D C8D C9D 60.1(4) . . . . ?
C47D C7D C8D C13D -119.3(3) . . . . ?
C47D C7D C47F C48F -156.1(13) . . . . ?
C47D C7D C53D C54D 173.1(2) . . . . ?
C47D C48D C49D C50D 172.0(4) . . . . ?
C48D C49D C50D C51D 172.5(5) . . . . ?
C49D C50D C51D C52D 62.6(7) . . . . ?
C47F C7D C8D C9D 71.0(3) . . . . ?
C47F C7D C8D C13D -108.3(3) . . . . ?
C47F C7D C47D C48D 16.6(8) . . . . ?
C47F C7D C53D C54D 179.5(3) . . . . ?
C47F C48F C49F C50F 60.0(11) . . . . ?
C48F C49F C50F C51F -179.5(8) . . . . ?
C49F C50F C51F C52F -173.2(9) . . . . ?
C53D C7D C8D C9D -58.1(3) . . . . ?
C53D C7D C8D C13D 122.5(2) . . . . ?
C53D C7D C47D C48D 177.9(3) . . . . ?
C53D C7D C47F C48F -177.2(4) . . . . ?
C53D C54D C55D C56D 172.3(4) . . . . ?
C54D C55D C56D C57D 174.5(6) . . . . ?
C55D C56D C57D C58D 170.3(6) . . . . ?
C59D C29D C30D C22D -113.1(2) . . . . ?
C59D C29D C30D C31D 68.1(3) . . . . ?
C59D C29D C65D C66D -175.65(17) . . . . ?
C59D C60D C61D C62D 72.8(3) . . . . ?
C60D C61D C62D C63D 172.9(2) . . . . ?
C61D C62D C63D C64D 177.2(2) . . . . ?
C65D C29D C30D C22D 124.14(19) . . . . ?
C65D C29D C30D C31D -54.6(3) . . . . ?
C65D C29D C59D C60D -177.95(17) . . . . ?
C65D C66D C67D C68D -177.1(2) . . . . ?
C66D C67D C68D C69D 74.8(3) . . . . ?
C67D C68D C69D C70D 178.3(3) . . . . ?
C71D C33D C34D C1D 55.7(3) . . . . ?
C71D C33D C34D C19D -127.46(18) . . . . ?
C71D C33D C77D C78D -174.07(19) . . . . ?
C71D C72D C73D C74D -176.7(2) . . . . ?
C72D C73D C74D C75D -176.0(2) . . . . ?
C73D C74D C75D C76D -175.9(3) . . . . ?
C77D C33D C34D C1D -65.9(3) . . . . ?
C77D C33D C34D C19D 111.02(19) . . . . ?
C77D C33D C71D C72D -178.40(17) . . . . ?
C77D C78D C79D C80D -174.6(3) . . . . ?
C78D C79D C80D C81D 66.4(5) . . . . ?
C79D C80D C81D C82D 175.2(5) . . . . ?

# start Validation Reply Form
_vrf_PLAT413_I                   
;
PROBLEM: Short Inter XH3 .. XHn     H45E   ..  H58A    ..       1.86 Ang. 
RESPONSE: The atoms in question belong to different components of a 
complex disorder. The observed separation is artificial.
;
####################################################################### 
# 
# 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_raj22w
_database_code_depnum_ccdc_archive 'CCDC 1998633'
loop_
_audit_author_name
_audit_author_address
'Sergey V. Lindeman'
;Marquette University
United States of America
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;
_audit_creation_date             2012-07-16
_audit_creation_method           
;
  Olex2 1.1-beta
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C58 H66 O2, C H Cl3'
_chemical_formula_sum            'C59 H67 Cl3 O2'
_chemical_formula_weight         914.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H66 O2'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.4573(7)
_cell_length_b                   14.1485(9)
_cell_length_c                   16.8877(9)
_cell_angle_alpha                88.353(5)
_cell_angle_beta                 71.172(5)
_cell_angle_gamma                78.212(5)
_cell_volume                     2534.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11390
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0825
_cell_measurement_theta_min      4.1387
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29711
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.25
_diffrn_reflns_theta_min         4.14
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3987    0.0000   30.0000 128

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3987   37.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3987   37.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987 -133.0000   29.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987 -125.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   80.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   46.00  178.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   15.0000   90.0000 132

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   68.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   68.00  139.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -77.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
 10 omega  127.00  177.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   45.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   63.00   90.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00   83.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -30.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   42.00  108.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  114.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   45.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   51.00   76.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   97.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega   92.00  120.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 18 omega   36.00   92.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -45.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 19 omega   58.00  106.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378  -94.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   99.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378 -125.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 21 omega -117.00  -14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3987  -37.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3987  -57.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 23 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987   77.0000  120.0000 112

#__ type_ start__ end____ width___ exp.time_
 24 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 25 omega    1.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987  -99.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
 26 omega    7.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3987   77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   46.00  178.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   15.0000  -90.0000 132

#__ type_ start__ end____ width___ exp.time_
 28 omega   77.00  169.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  178.00   1.0000    1.6900
omega____ theta____ kappa____ phi______ frames
    -      107.0378   61.0000  -30.0000 101
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1000483000
_diffrn_orient_matrix_UB_12      0.0034340000
_diffrn_orient_matrix_UB_13      -0.0434632000
_diffrn_orient_matrix_UB_21      -0.1026419000
_diffrn_orient_matrix_UB_22      0.0041086000
_diffrn_orient_matrix_UB_23      0.0860882000
_diffrn_orient_matrix_UB_31      -0.0230792000
_diffrn_orient_matrix_UB_32      0.1111921000
_diffrn_orient_matrix_UB_33      0.0020385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_number_gt                8161
_reflns_number_total             9978
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1147P)²+2.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2200
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14169(18) 0.86833(14) 0.43094(13) 0.0378(4) Uani 1 1 d . . .
O2 O 0.2226(2) -0.16343(16) 0.11490(16) 0.0589(7) Uani 1 1 d . . .
C1 C 0.3607(2) 0.53365(17) 0.21627(14) 0.0231(5) Uani 1 1 d . . .
C2 C 0.2509(2) 0.58610(17) 0.28834(14) 0.0222(5) Uani 1 1 d . . .
C3 C 0.2343(2) 0.67755(18) 0.32267(15) 0.0253(5) Uani 1 1 d . . .
H3 H 0.2959 0.7160 0.3021 0.030 Uiso 1 1 calc R . .
C4 C 0.1244(2) 0.71076(17) 0.38811(15) 0.0242(5) Uani 1 1 d . . .
C5 C 0.0822(2) 0.80480(18) 0.43682(15) 0.0284(5) Uani 1 1 d . . .
C6 C -0.0469(2) 0.80384(18) 0.49531(15) 0.0274(5) Uani 1 1 d . . .
C7 C -0.1316(3) 0.87568(19) 0.55011(15) 0.0314(5) Uani 1 1 d . . .
H7 H -0.1101 0.9356 0.5571 0.038 Uiso 1 1 calc R . .
C8 C -0.2501(3) 0.8575(2) 0.59491(16) 0.0358(6) Uani 1 1 d . . .
H8 H -0.3105 0.9056 0.6331 0.043 Uiso 1 1 calc R . .
C9 C -0.2804(3) 0.7702(2) 0.58429(16) 0.0350(6) Uani 1 1 d . . .
H9 H -0.3617 0.7595 0.6152 0.042 Uiso 1 1 calc R . .
C10 C -0.1941(2) 0.6970(2) 0.52896(15) 0.0304(5) Uani 1 1 d . . .
H10 H -0.2155 0.6369 0.5224 0.036 Uiso 1 1 calc R . .
C11 C -0.0769(2) 0.71479(18) 0.48422(14) 0.0259(5) Uani 1 1 d . . .
C12 C 0.0302(2) 0.65598(17) 0.41869(14) 0.0238(5) Uani 1 1 d . . .
C13 C 0.0477(2) 0.56381(17) 0.38530(14) 0.0230(5) Uani 1 1 d . . .
H13 H -0.0138 0.5253 0.4062 0.028 Uiso 1 1 calc R . .
C14 C 0.1594(2) 0.52930(16) 0.31961(14) 0.0211(4) Uani 1 1 d . . .
C15 C 0.2035(2) 0.43724(16) 0.27123(14) 0.0215(5) Uani 1 1 d . . .
C16 C 0.1492(2) 0.35701(16) 0.27646(14) 0.0218(5) Uani 1 1 d . . .
H16 H 0.0697 0.3551 0.3168 0.026 Uiso 1 1 calc R . .
C17 C 0.2159(2) 0.27953(17) 0.22008(14) 0.0224(5) Uani 1 1 d . . .
C18 C 0.1868(2) 0.18510(17) 0.21115(14) 0.0236(5) Uani 1 1 d . . .
C19 C 0.0841(2) 0.14595(17) 0.25874(14) 0.0242(5) Uani 1 1 d . . .
H19 H 0.0178 0.1823 0.3033 0.029 Uiso 1 1 calc R . .
C20 C 0.0833(2) 0.05290(17) 0.23832(15) 0.0250(5) Uani 1 1 d . . .
C21 C -0.0082(2) -0.00949(17) 0.27639(15) 0.0264(5) Uani 1 1 d . . .
C22 C -0.1199(2) 0.0081(2) 0.34239(16) 0.0307(5) Uani 1 1 d . . .
H22 H -0.1497 0.0688 0.3722 0.037 Uiso 1 1 calc R . .
C23 C -0.1881(3) -0.0654(2) 0.36428(16) 0.0331(6) Uani 1 1 d . . .
H23 H -0.2655 -0.0543 0.4092 0.040 Uiso 1 1 calc R . .
C24 C -0.1443(3) -0.15444(19) 0.32132(17) 0.0330(6) Uani 1 1 d . . .
H24 H -0.1918 -0.2036 0.3374 0.040 Uiso 1 1 calc R . .
C25 C -0.0321(3) -0.1724(2) 0.25516(18) 0.0360(6) Uani 1 1 d . . .
H25 H -0.0021 -0.2333 0.2256 0.043 Uiso 1 1 calc R . .
C26 C 0.0350(3) -0.09945(19) 0.23316(17) 0.0323(6) Uani 1 1 d . . .
C27 C 0.1568(3) -0.0981(2) 0.16506(19) 0.0381(6) Uani 1 1 d . . .
C28 C 0.1816(2) 0.00012(18) 0.17192(16) 0.0302(5) Uani 1 1 d . . .
C29 C 0.2839(2) 0.03838(19) 0.12406(17) 0.0321(6) Uani 1 1 d . . .
H29 H 0.3497 0.0018 0.0794 0.038 Uiso 1 1 calc R . .
C30 C 0.2852(2) 0.13196(17) 0.14449(15) 0.0262(5) Uani 1 1 d . . .
C31 C 0.3860(2) 0.19046(17) 0.10516(15) 0.0246(5) Uani 1 1 d . . .
C32 C 0.3330(2) 0.28234(17) 0.15967(14) 0.0230(5) Uani 1 1 d . . .
C33 C 0.3870(2) 0.36200(17) 0.15468(14) 0.0235(5) Uani 1 1 d . . .
H33 H 0.4663 0.3639 0.1141 0.028 Uiso 1 1 calc R . .
C34 C 0.3215(2) 0.43921(16) 0.21091(14) 0.0213(5) Uani 1 1 d . . .
C35 C 0.4863(2) 0.51831(18) 0.23606(15) 0.0257(5) Uani 1 1 d . . .
H35A H 0.5569 0.4963 0.1839 0.031 Uiso 1 1 calc R . .
H35B H 0.4960 0.5812 0.2544 0.031 Uiso 1 1 calc R . .
C36 C 0.4963(3) 0.4457(2) 0.30298(18) 0.0370(6) Uani 1 1 d . . .
H36A H 0.4981 0.3808 0.2816 0.044 Uiso 1 1 calc R . .
H36B H 0.4201 0.4629 0.3528 0.044 Uiso 1 1 calc R . .
C37 C 0.6127(2) 0.4410(2) 0.32943(17) 0.0336(6) Uani 1 1 d . . .
H37A H 0.6879 0.4342 0.2787 0.040 Uiso 1 1 calc R . .
H37B H 0.6044 0.5026 0.3592 0.040 Uiso 1 1 calc R . .
C38 C 0.6325(3) 0.3579(2) 0.3858(2) 0.0472(8) Uani 1 1 d . . .
H38A H 0.6405 0.2966 0.3558 0.057 Uiso 1 1 calc R . .
H38B H 0.5569 0.3649 0.4363 0.057 Uiso 1 1 calc R . .
C39 C 0.7495(4) 0.3514(3) 0.4137(2) 0.0564(9) Uani 1 1 d . . .
H39A H 0.7601 0.2924 0.4457 0.068 Uiso 1 1 calc R . .
H39B H 0.8254 0.3461 0.3636 0.068 Uiso 1 1 calc R . .
C40 C 0.7381(5) 0.4377(3) 0.4666(3) 0.0732(13) Uani 1 1 d . . .
H40A H 0.7321 0.4959 0.4340 0.110 Uiso 1 1 calc R . .
H40B H 0.8124 0.4301 0.4848 0.110 Uiso 1 1 calc R . .
H40C H 0.6622 0.4438 0.5158 0.110 Uiso 1 1 calc R . .
C41 C 0.3742(2) 0.58684(17) 0.13332(14) 0.0236(5) Uani 1 1 d . . .
H41A H 0.3944 0.6504 0.1398 0.028 Uiso 1 1 calc R . .
H41B H 0.4462 0.5490 0.0885 0.028 Uiso 1 1 calc R . .
C42 C 0.2571(2) 0.60309(17) 0.10556(15) 0.0245(5) Uani 1 1 d . . .
H42A H 0.2236 0.5431 0.1126 0.029 Uiso 1 1 calc R . .
H42B H 0.1913 0.6546 0.1420 0.029 Uiso 1 1 calc R . .
C43 C 0.2852(2) 0.63144(18) 0.01500(15) 0.0263(5) Uani 1 1 d . . .
H43A H 0.3448 0.5770 -0.0215 0.032 Uiso 1 1 calc R . .
H43B H 0.3272 0.6872 0.0069 0.032 Uiso 1 1 calc R . .
C44 C 0.1686(2) 0.6581(2) -0.01248(15) 0.0298(5) Uani 1 1 d . . .
H44A H 0.1215 0.6051 0.0009 0.036 Uiso 1 1 calc R . .
H44B H 0.1130 0.7169 0.0197 0.036 Uiso 1 1 calc R . .
C45 C 0.2001(3) 0.6761(3) -0.10523(18) 0.0469(8) Uani 1 1 d . . .
H45A H 0.2477 0.6149 -0.1370 0.056 Uiso 1 1 calc R . .
H45B H 0.2560 0.7233 -0.1196 0.056 Uiso 1 1 calc R . .
C46 C 0.0863(3) 0.7138(3) -0.1335(2) 0.0525(9) Uani 1 1 d . . .
H46A H 0.1145 0.7217 -0.1942 0.079 Uiso 1 1 calc R . .
H46B H 0.0410 0.7763 -0.1049 0.079 Uiso 1 1 calc R . .
H46C H 0.0301 0.6677 -0.1197 0.079 Uiso 1 1 calc R . .
C47 C 0.5170(2) 0.14164(19) 0.10983(16) 0.0298(5) Uani 1 1 d . . .
H47A H 0.5511 0.0847 0.0703 0.036 Uiso 1 1 calc R . .
H47B H 0.5743 0.1875 0.0908 0.036 Uiso 1 1 calc R . .
C48 C 0.5183(2) 0.1089(2) 0.19658(16) 0.0328(6) Uani 1 1 d . . .
H48A H 0.4957 0.0446 0.2050 0.039 Uiso 1 1 calc R . .
H48B H 0.4528 0.1546 0.2393 0.039 Uiso 1 1 calc R . .
C49 C 0.6459(3) 0.1026(3) 0.2109(2) 0.0502(8) Uani 1 1 d . . .
H49A H 0.6526 0.1689 0.2231 0.060 Uiso 1 1 calc R . .
H49B H 0.6441 0.0656 0.2618 0.060 Uiso 1 1 calc R . .
C50 C 0.7652(3) 0.0576(3) 0.1414(3) 0.0590(9) Uani 1 1 d . . .
H50A H 0.7689 0.0921 0.0892 0.071 Uiso 1 1 calc R . .
H50B H 0.8399 0.0632 0.1569 0.071 Uiso 1 1 calc R . .
C51 C 0.7660(4) -0.0439(3) 0.1282(3) 0.0672(11) Uani 1 1 d . . .
H51A H 0.6911 -0.0495 0.1129 0.081 Uiso 1 1 calc R . .
H51B H 0.7623 -0.0785 0.1805 0.081 Uiso 1 1 calc R . .
C52 C 0.8946(4) -0.0930(3) 0.0530(3) 0.0659(10) Uani 1 1 d . . .
H52A H 0.8971 -0.0594 0.0011 0.099 Uiso 1 1 calc R . .
H52B H 0.8950 -0.1613 0.0446 0.099 Uiso 1 1 calc R . .
H52C H 0.9685 -0.0876 0.0685 0.099 Uiso 1 1 calc R . .
C53 C 0.3992(2) 0.21089(18) 0.01233(15) 0.0282(5) Uani 1 1 d . . .
H53A H 0.4740 0.2400 -0.0122 0.034 Uiso 1 1 calc R . .
H53B H 0.4152 0.1485 -0.0183 0.034 Uiso 1 1 calc R . .
C54 C 0.2855(2) 0.2775(2) -0.00206(16) 0.0340(6) Uani 1 1 d . . .
H54A H 0.2098 0.2497 0.0235 0.041 Uiso 1 1 calc R . .
H54B H 0.2710 0.3411 0.0264 0.041 Uiso 1 1 calc R . .
C55 C 0.3023(2) 0.2922(2) -0.09424(16) 0.0319(6) Uani 1 1 d . . .
H55A H 0.3120 0.2290 -0.1220 0.038 Uiso 1 1 calc R . .
H55B H 0.3809 0.3162 -0.1204 0.038 Uiso 1 1 calc R . .
C56 C 0.1929(3) 0.3629(2) -0.10960(17) 0.0380(6) Uani 1 1 d . . .
H56A H 0.1134 0.3420 -0.0792 0.046 Uiso 1 1 calc R . .
H56B H 0.1879 0.4276 -0.0862 0.046 Uiso 1 1 calc R . .
C57 C 0.2041(3) 0.3711(2) -0.20113(18) 0.0429(7) Uani 1 1 d . . .
H57A H 0.2082 0.3065 -0.2243 0.051 Uiso 1 1 calc R . .
H57B H 0.2842 0.3911 -0.2316 0.051 Uiso 1 1 calc R . .
C58 C 0.0959(3) 0.4424(3) -0.2172(2) 0.0520(8) Uani 1 1 d . . .
H58A H 0.1096 0.4443 -0.2775 0.078 Uiso 1 1 calc R . .
H58B H 0.0921 0.5069 -0.1955 0.078 Uiso 1 1 calc R . .
H58C H 0.0164 0.4220 -0.1888 0.078 Uiso 1 1 calc R . .
Cl1 Cl 0.51181(10) 0.71277(7) 0.39259(6) 0.0639(3) Uani 1 1 d . . .
Cl2 Cl 0.4539(3) 0.8787(3) 0.49801(17) 0.0696(9) Uani 0.650(15) 1 d P A 1
Cl3 Cl 0.5045(3) 0.8971(3) 0.3206(3) 0.0827(14) Uani 0.650(15) 1 d P A 1
C59 C 0.4363(3) 0.8335(3) 0.4050(2) 0.0554(9) Uani 0.650(15) 1 d P A 1
H59 H 0.3450 0.8393 0.4123 0.066 Uiso 0.650(15) 1 calc PR A 1
Cl2A Cl 0.4572(8) 0.9136(12) 0.4605(16) 0.150(7) Uani 0.350(15) 1 d P A 2
Cl3A Cl 0.4585(16) 0.8737(5) 0.2941(8) 0.133(5) Uani 0.350(15) 1 d P A 2
C59A C 0.4363(3) 0.8335(3) 0.4050(2) 0.0554(9) Uani 0.350(15) 1 d P A 2
H59A H 0.3446 0.8325 0.4290 0.066 Uiso 0.350(15) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.218(3) . ?
O2 C27 1.219(3) . ?
C1 C2 1.516(3) . ?
C1 C34 1.508(3) . ?
C1 C35 1.551(3) . ?
C1 C41 1.549(3) . ?
C2 C3 1.385(3) . ?
C2 C14 1.409(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.491(3) . ?
C4 C12 1.411(3) . ?
C5 C6 1.492(3) . ?
C6 C7 1.380(4) . ?
C6 C11 1.405(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 C12 1.477(3) . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(3) . ?
C14 C15 1.465(3) . ?
C15 C16 1.390(3) . ?
C15 C34 1.411(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.465(3) . ?
C17 C32 1.407(3) . ?
C18 C19 1.403(3) . ?
C18 C30 1.409(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(3) . ?
C20 C21 1.484(3) . ?
C20 C28 1.405(3) . ?
C21 C22 1.381(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(4) . ?
C26 C27 1.498(4) . ?
C27 C28 1.490(4) . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 C31 1.525(3) . ?
C31 C32 1.514(3) . ?
C31 C47 1.545(3) . ?
C31 C53 1.550(3) . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.522(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.526(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.543(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.493(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.532(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.516(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.522(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.543(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.517(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.458(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.640(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.528(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.519(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.525(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.512(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.523(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl1 C59 1.734(4) . ?
Cl2 C59 1.798(5) . ?
Cl3 C59 1.717(4) . ?
C59 H59 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C35 111.51(19) . . ?
C2 C1 C41 112.14(19) . . ?
C34 C1 C2 101.33(17) . . ?
C34 C1 C35 111.62(19) . . ?
C34 C1 C41 110.27(19) . . ?
C41 C1 C35 109.76(18) . . ?
C3 C2 C1 128.0(2) . . ?
C3 C2 C14 120.9(2) . . ?
C14 C2 C1 111.1(2) . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.4(2) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 129.0(2) . . ?
C3 C4 C12 122.5(2) . . ?
C12 C4 C5 108.5(2) . . ?
O1 C5 C4 127.1(2) . . ?
O1 C5 C6 127.3(2) . . ?
C4 C5 C6 105.6(2) . . ?
C7 C6 C5 129.5(2) . . ?
C7 C6 C11 121.9(2) . . ?
C11 C6 C5 108.5(2) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.8(2) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 H10 121.0 . . ?
C6 C11 C12 108.8(2) . . ?
C10 C11 C6 120.1(2) . . ?
C10 C11 C12 131.0(2) . . ?
C4 C12 C11 108.4(2) . . ?
C13 C12 C4 120.1(2) . . ?
C13 C12 C11 131.4(2) . . ?
C12 C13 H13 121.2 . . ?
C12 C13 C14 117.7(2) . . ?
C14 C13 H13 121.2 . . ?
C2 C14 C15 108.18(19) . . ?
C13 C14 C2 121.4(2) . . ?
C13 C14 C15 130.4(2) . . ?
C16 C15 C14 131.3(2) . . ?
C16 C15 C34 120.8(2) . . ?
C34 C15 C14 107.94(19) . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(2) . . ?
C17 C16 H16 121.4 . . ?
C16 C17 C18 130.5(2) . . ?
C16 C17 C32 121.6(2) . . ?
C32 C17 C18 107.9(2) . . ?
C19 C18 C17 129.7(2) . . ?
C19 C18 C30 121.8(2) . . ?
C30 C18 C17 108.5(2) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 C21 130.9(2) . . ?
C19 C20 C28 120.7(2) . . ?
C28 C20 C21 108.4(2) . . ?
C22 C21 C20 131.2(2) . . ?
C22 C21 C26 120.2(2) . . ?
C26 C21 C20 108.6(2) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.5(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C21 C26 C27 108.8(2) . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 C27 129.9(3) . . ?
O2 C27 C26 127.7(3) . . ?
O2 C27 C28 127.1(3) . . ?
C28 C27 C26 105.3(2) . . ?
C20 C28 C27 108.9(2) . . ?
C29 C28 C20 122.4(2) . . ?
C29 C28 C27 128.6(2) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 C28 117.0(2) . . ?
C30 C29 H29 121.5 . . ?
C18 C30 C31 110.9(2) . . ?
C29 C30 C18 120.7(2) . . ?
C29 C30 C31 128.4(2) . . ?
C30 C31 C47 113.08(19) . . ?
C30 C31 C53 112.1(2) . . ?
C32 C31 C30 100.94(18) . . ?
C32 C31 C47 111.0(2) . . ?
C32 C31 C53 111.34(19) . . ?
C47 C31 C53 108.31(19) . . ?
C17 C32 C31 111.8(2) . . ?
C33 C32 C17 121.0(2) . . ?
C33 C32 C31 127.2(2) . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.7(2) . . ?
C34 C33 H33 121.1 . . ?
C15 C34 C1 111.4(2) . . ?
C33 C34 C1 127.0(2) . . ?
C33 C34 C15 121.6(2) . . ?
C1 C35 H35A 108.6 . . ?
C1 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C1 114.51(19) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.7(2) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 113.0(2) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C37 C38 C39 114.2(3) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.7(3) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C41 H41A 108.6 . . ?
C1 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C1 114.57(18) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 112.24(18) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C42 C43 C44 113.83(19) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.9(2) . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
C44 C45 C46 114.6(2) . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C47 H47A 108.5 . . ?
C31 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C31 114.9(2) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C47 C48 C49 114.1(2) . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 107.7 . . ?
C48 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C49 109.5(3) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C50 C51 C52 109.8(3) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C31 C53 H53A 108.5 . . ?
C31 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 C31 115.3(2) . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 C53 112.8(2) . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C54 C55 H55A 108.9 . . ?
C54 C55 H55B 108.9 . . ?
C54 C55 C56 113.5(2) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.5(2) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C56 C57 C58 113.9(3) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C59 Cl2 106.0(2) . . ?
Cl1 C59 H59 110.0 . . ?
Cl2 C59 H59 110.0 . . ?
Cl3 C59 Cl1 110.9(2) . . ?
Cl3 C59 Cl2 109.8(3) . . ?
Cl3 C59 H59 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C6 C7 6.1(4) . . . . ?
O1 C5 C6 C11 -176.9(3) . . . . ?
O2 C27 C28 C20 -179.5(3) . . . . ?
O2 C27 C28 C29 -0.6(5) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C14 C13 -178.52(19) . . . . ?
C1 C2 C14 C15 0.5(2) . . . . ?
C1 C35 C36 C37 -172.7(2) . . . . ?
C1 C41 C42 C43 -165.4(2) . . . . ?
C2 C1 C34 C15 0.7(2) . . . . ?
C2 C1 C34 C33 179.5(2) . . . . ?
C2 C1 C35 C36 69.8(3) . . . . ?
C2 C1 C41 C42 -57.5(3) . . . . ?
C2 C3 C4 C5 179.6(2) . . . . ?
C2 C3 C4 C12 -1.3(3) . . . . ?
C2 C14 C15 C16 -179.7(2) . . . . ?
C2 C14 C15 C34 -0.1(2) . . . . ?
C3 C2 C14 C13 1.2(3) . . . . ?
C3 C2 C14 C15 -179.8(2) . . . . ?
C3 C4 C5 O1 -4.9(4) . . . . ?
C3 C4 C5 C6 176.2(2) . . . . ?
C3 C4 C12 C11 -176.3(2) . . . . ?
C3 C4 C12 C13 2.5(3) . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C4 C5 C6 C11 1.9(3) . . . . ?
C4 C12 C13 C14 -1.7(3) . . . . ?
C5 C4 C12 C11 2.9(3) . . . . ?
C5 C4 C12 C13 -178.3(2) . . . . ?
C5 C6 C7 C8 176.5(2) . . . . ?
C5 C6 C11 C10 -177.4(2) . . . . ?
C5 C6 C11 C12 -0.2(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C11 C12 C4 -1.7(3) . . . . ?
C6 C11 C12 C13 179.7(2) . . . . ?
C7 C6 C11 C10 -0.2(4) . . . . ?
C7 C6 C11 C12 177.0(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C6 0.5(4) . . . . ?
C9 C10 C11 C12 -176.0(2) . . . . ?
C10 C11 C12 C4 175.1(2) . . . . ?
C10 C11 C12 C13 -3.5(4) . . . . ?
C11 C6 C7 C8 -0.1(4) . . . . ?
C11 C12 C13 C14 176.8(2) . . . . ?
C12 C4 C5 O1 175.9(2) . . . . ?
C12 C4 C5 C6 -3.0(3) . . . . ?
C12 C13 C14 C2 -0.1(3) . . . . ?
C12 C13 C14 C15 -178.8(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C13 C14 C15 C34 178.8(2) . . . . ?
C14 C2 C3 C4 -0.5(3) . . . . ?
C14 C15 C16 C17 179.6(2) . . . . ?
C14 C15 C34 C1 -0.4(2) . . . . ?
C14 C15 C34 C33 -179.3(2) . . . . ?
C15 C16 C17 C18 177.9(2) . . . . ?
C15 C16 C17 C32 -0.6(3) . . . . ?
C16 C15 C34 C1 179.3(2) . . . . ?
C16 C15 C34 C33 0.3(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C18 C30 -179.7(2) . . . . ?
C16 C17 C32 C31 -179.3(2) . . . . ?
C16 C17 C32 C33 0.7(3) . . . . ?
C17 C18 C19 C20 -177.3(2) . . . . ?
C17 C18 C30 C29 177.8(2) . . . . ?
C17 C18 C30 C31 -0.2(3) . . . . ?
C17 C32 C33 C34 -0.3(3) . . . . ?
C18 C17 C32 C31 2.0(3) . . . . ?
C18 C17 C32 C33 -178.1(2) . . . . ?
C18 C19 C20 C21 178.7(2) . . . . ?
C18 C19 C20 C28 -0.4(3) . . . . ?
C18 C30 C31 C32 1.3(2) . . . . ?
C18 C30 C31 C47 119.9(2) . . . . ?
C18 C30 C31 C53 -117.3(2) . . . . ?
C19 C18 C30 C29 -0.4(4) . . . . ?
C19 C18 C30 C31 -178.4(2) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C19 C20 C21 C26 -179.1(2) . . . . ?
C19 C20 C28 C27 179.2(2) . . . . ?
C19 C20 C28 C29 0.2(4) . . . . ?
C20 C21 C22 C23 179.4(2) . . . . ?
C20 C21 C26 C25 -179.9(2) . . . . ?
C20 C21 C26 C27 -0.1(3) . . . . ?
C20 C28 C29 C30 -0.1(4) . . . . ?
C21 C20 C28 C27 -0.1(3) . . . . ?
C21 C20 C28 C29 -179.1(2) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C21 C26 C27 O2 179.6(3) . . . . ?
C21 C26 C27 C28 0.0(3) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C22 C21 C26 C27 179.7(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C24 C25 C26 C27 -179.5(3) . . . . ?
C25 C26 C27 O2 -0.7(5) . . . . ?
C25 C26 C27 C28 179.8(3) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C26 C27 C28 C20 0.0(3) . . . . ?
C26 C27 C28 C29 178.9(3) . . . . ?
C27 C28 C29 C30 -178.9(3) . . . . ?
C28 C20 C21 C22 -179.7(3) . . . . ?
C28 C20 C21 C26 0.1(3) . . . . ?
C28 C29 C30 C18 0.2(4) . . . . ?
C28 C29 C30 C31 177.9(2) . . . . ?
C29 C30 C31 C32 -176.6(2) . . . . ?
C29 C30 C31 C47 -58.0(3) . . . . ?
C29 C30 C31 C53 64.8(3) . . . . ?
C30 C18 C19 C20 0.5(3) . . . . ?
C30 C31 C32 C17 -2.0(2) . . . . ?
C30 C31 C32 C33 178.1(2) . . . . ?
C30 C31 C47 C48 -50.2(3) . . . . ?
C30 C31 C53 C54 66.7(3) . . . . ?
C31 C32 C33 C34 179.6(2) . . . . ?
C31 C47 C48 C49 -154.6(2) . . . . ?
C31 C53 C54 C55 -178.1(2) . . . . ?
C32 C17 C18 C19 177.0(2) . . . . ?
C32 C17 C18 C30 -1.1(3) . . . . ?
C32 C31 C47 C48 62.4(3) . . . . ?
C32 C31 C53 C54 -45.5(3) . . . . ?
C32 C33 C34 C1 -179.0(2) . . . . ?
C32 C33 C34 C15 -0.2(3) . . . . ?
C34 C1 C2 C3 179.6(2) . . . . ?
C34 C1 C2 C14 -0.7(2) . . . . ?
C34 C1 C35 C36 -42.8(3) . . . . ?
C34 C1 C41 C42 54.6(3) . . . . ?
C34 C15 C16 C17 0.0(3) . . . . ?
C35 C1 C2 C3 60.8(3) . . . . ?
C35 C1 C2 C14 -119.6(2) . . . . ?
C35 C1 C34 C15 119.5(2) . . . . ?
C35 C1 C34 C33 -61.7(3) . . . . ?
C35 C1 C41 C42 178.0(2) . . . . ?
C35 C36 C37 C38 -171.0(3) . . . . ?
C36 C37 C38 C39 -179.9(3) . . . . ?
C37 C38 C39 C40 64.0(4) . . . . ?
C41 C1 C2 C3 -62.8(3) . . . . ?
C41 C1 C2 C14 116.9(2) . . . . ?
C41 C1 C34 C15 -118.3(2) . . . . ?
C41 C1 C34 C33 60.6(3) . . . . ?
C41 C1 C35 C36 -165.3(2) . . . . ?
C41 C42 C43 C44 -174.2(2) . . . . ?
C42 C43 C44 C45 -174.1(2) . . . . ?
C43 C44 C45 C46 -173.4(3) . . . . ?
C47 C31 C32 C17 -122.1(2) . . . . ?
C47 C31 C32 C33 57.9(3) . . . . ?
C47 C31 C53 C54 -167.8(2) . . . . ?
C47 C48 C49 C50 -43.4(4) . . . . ?
C48 C49 C50 C51 -64.2(4) . . . . ?
C49 C50 C51 C52 179.9(3) . . . . ?
C53 C31 C32 C17 117.2(2) . . . . ?
C53 C31 C32 C33 -62.8(3) . . . . ?
C53 C31 C47 C48 -175.1(2) . . . . ?
C53 C54 C55 C56 -176.7(2) . . . . ?
C54 C55 C56 C57 -175.0(2) . . . . ?
C55 C56 C57 C58 -179.4(3) . . . . ?
