# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tx9311_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2205221'
loop_
_audit_author_name
_audit_author_address
DYX
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DYX-7
_chemical_formula_moiety         '3(C H Cl3), 2(C72 H60)'
_chemical_formula_sum            'C147 H123 Cl9'
_chemical_formula_weight         2208.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     CH
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'

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

_cell_length_a                   11.5164(5)
_cell_length_b                   17.9050(5)
_cell_length_c                   31.0340(10)
_cell_angle_alpha                77.629(2)
_cell_angle_beta                 80.917(3)
_cell_angle_gamma                84.108(3)
_cell_volume                     6156.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16633
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      71.2570
_cell_measurement_theta_min      2.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense bronze'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24330
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.449
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  23.00   0.50    0.80    --  -47.45  19.00 -60.00   90
  2  ω    -23.00  27.00   0.50    0.80    --  -47.45  19.00  30.00  100
  3  ω    -56.00 -27.00   0.50    3.50    --  -99.00  61.00 -90.00   58
  4  ω    -64.00 -27.00   0.50    3.50    --  -99.00  77.00-120.00   74
  5  ω    -64.00 -26.00   0.50    3.50    --  -99.00  61.00-180.00   76
  6  ω    -61.00 -34.00   0.50    3.50    --  -99.00 135.00 -61.76   54
  7  ω    -68.00 -43.00   0.50    3.50    --  -99.00  61.00 -30.00   50
  8  ω    -93.00 -26.00   0.50    0.80    --  -47.45 123.00  42.00  134
  9  ω    -82.00 -26.00   0.50    3.50    --  -99.00 141.00  71.86  112
 10  ω    -85.00 -60.00   0.50    3.50    --  -99.00 148.00 -31.21   50
 11  ω   -103.00 -26.00   0.50    3.50    --  -99.00 123.00  42.00  154
 12  ω   -109.00 -83.00   0.50    3.50    --  -99.00 125.00 -60.00   52
 13  ω   -127.00 -96.00   0.50    3.50    --  -99.00 148.00 -31.21   62
 14  ω   -119.00 -81.00   0.50    3.50    --  -99.00 135.00 -61.76   76
 15  ω   -106.00 -70.00   0.50    0.80    --  -47.45 148.00-153.00   72
 16  ω     68.00 118.00   0.50    0.80    --   47.45 148.00-153.00  100
 17  ω     79.00 117.00   0.50    3.50    --  103.25 148.00-153.00   76
 18  ω     91.00 169.00   0.50    3.50    --  103.25  45.00-150.00  156
 19  ω    135.00 161.00   0.50    3.50    --  103.25  45.00 -60.00   52
 20  ω    105.00 131.00   0.50    3.50    --  103.25  45.00 -60.00   52
 21  ω     82.00 169.00   0.50    3.50    --  103.25 123.00  42.00  174
 22  ω     91.00 166.00   0.50    3.50    --  103.25  30.00 150.00  150
 23  ω     59.00 109.00   0.50    3.50    --  103.25 -77.00 -30.00  100
 24  ω     71.00  96.00   0.50    3.50    --  103.25-123.00 -37.00   50
 25  ω     60.00 110.00   0.50    3.50    --  103.25-125.00 -90.00  100
 26  ω     32.00  60.00   0.50    0.80    --   47.45-123.00 -37.00   56
 27  ω     31.00  73.00   0.50    3.50    --  103.25 -94.00 -30.00   84
 28  ω     31.00  74.00   0.50    3.50    --  103.25 -61.00 -30.00   86
 29  ω     32.00  73.00   0.50    3.50    --  103.25 -61.00 -60.00   82
 30  ω     31.00  73.00   0.50    3.50    --  103.25 -61.00-180.00   84
 31  ω     32.00  84.00   0.50    3.50    --  103.25 -94.00-180.00  104
 32  ω    -24.00  21.00   0.50    0.80    --   47.45 -19.00 -90.00   90
 33  ω     68.00 108.00   0.50    3.50    --  103.25-106.00  99.37   80
 34  ω     64.00  89.00   0.50    3.50    --  103.25-148.00 159.00   50
 35  ω     46.00  71.00   0.50    0.80    --   47.45-148.00 159.00   50
 36  ω     32.00  57.00   0.50    3.50    --  103.25-106.00  99.37   50
 37  ω     54.00  91.00   0.50    3.50    --  103.25 -94.00 120.00   74
 38  ω   -106.00 -78.00   0.50    0.80    --  -47.45-125.00 -30.00   56
 39  ω   -119.00 -77.00   0.50    0.80    --  -47.45-125.00  30.00   84
 40  ω   -120.00 -26.00   0.50    0.80    --  -47.45 -77.00 -30.00  188
 41  ω   -100.00 -61.00   0.50    0.80    --  -47.45-148.00 159.00   78
 42  ω    -84.00 -59.00   0.50    3.50    --  -99.00-148.00 159.00   50
 43  ω   -146.00-121.00   0.50    3.50    --  -99.00-123.00 -37.00   50
 44  ω   -119.00 -75.00   0.50    0.80    --  -47.45-125.00 -60.00   88
 45  ω   -120.00 -94.00   0.50    3.50    --  -99.00 -30.00-150.00   52
 46  ω   -167.00-142.00   0.50    3.50    --  -99.00 -30.00-150.00   50
 47  ω   -159.00 -81.00   0.50    3.50    --  -99.00 -77.00-180.00  156
 48  ω   -166.00 -87.00   0.50    3.50    --  -99.00 -45.00  30.00  158
 49  ω   -166.00-103.00   0.50    3.50    --  -99.00 -45.00  60.00  126
 50  ω   -123.00 -97.00   0.50    3.50    --  -99.00 141.00  71.86   52
 51  ω   -130.00 -85.00   0.50    3.50    --  -99.00 151.00 115.78   90
 52  ω    -97.00 -34.00   0.50    3.50    --  -99.00 148.00-153.00  126
 53  ω   -126.00 -99.00   0.50    3.50    --  -99.00 148.00-153.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162102000
_diffrn_orient_matrix_UB_12      0.0262425000
_diffrn_orient_matrix_UB_13      -0.0510730000
_diffrn_orient_matrix_UB_21      -0.0993910000
_diffrn_orient_matrix_UB_22      -0.0496188000
_diffrn_orient_matrix_UB_23      -0.0025531000
_diffrn_orient_matrix_UB_31      -0.0911301000
_diffrn_orient_matrix_UB_32      0.0681776000
_diffrn_orient_matrix_UB_33      0.0043967000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15159
_reflns_number_total             24330
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.536
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         24330
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1631
_refine_ls_restrained_S_all      1.534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4168
_refine_ls_wR_factor_ref         0.4440
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7903
 0.2097
2. Restrained distances
 C70B-C69A = C70A-C69A = C72B-C69A = C72A-C69A = C71B-C69A = C71A-C69A
 1.54 with sigma of 0.01
 C77-C69 = C76-C69 = C69-C2
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C69A \\sim C70A \\sim C71A \\sim C72A \\sim C71B \\sim C70B \\sim C72B: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C70 \\sim C71 \\sim C77 \\sim C72 \\sim C2 \\sim C76: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C72A) \\sim Ueq,
Uanis(C71B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C72B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C71B)=Sof(H71G)=Sof(H71H)=Sof(H71I)=Sof(C70B)=Sof(H70G)=Sof(H70H)=
 Sof(H70I)=Sof(C72B)=Sof(H72G)=Sof(H72H)=Sof(H72I)=1-FVAR(1)
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(2)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C73(H73), C74(H74), C75(H75)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C34(H34), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47), C48(H48),
  C54(H54), C55(H55), C57(H57), C58(H58), C64(H64), C65(H65), C67(H67),
 C68(H68), C5A(H5A), C6A(H6A), C7A(H7A), C10A(H10A), C11A(H11A), C14A(H14A),
 C15A(H15A), C16A(H16A), C34A(H34A), C35A(H35A), C37A(H37A), C38A(H38A),
 C44A(H44A), C45A(H45A), C47A(H47A), C48A(H48A), C54A(H54A), C55A(H55A),
 C57A(H57A), C58A(H58A), C64A(H64A), C65A(H65A), C67A(H67A), C68A(H68A)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F), C50A(H50D,H50E,H50F), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F),
 C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F), C70A(H70D,
 H70E,H70F), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), C71B(H71G,H71H,H71I),
 C70B(H70G,H70H,H70I), C72B(H72G,H72H,H72I), C2(H2A,H2B,H2C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4509(3) 0.02378(16) 1.35244(13) 0.1116(10) Uani 1 1 d . . . . .
Cl2 Cl 0.5935(4) 0.1516(3) 1.33068(13) 0.1331(13) Uani 1 1 d . . . . .
Cl3 Cl 0.6249(3) 0.0338(2) 1.40827(10) 0.1053(9) Uani 1 1 d . . . . .
C73 C 0.5241(9) 0.0866(6) 1.3726(4) 0.086(3) Uani 1 1 d . . . . .
H73 H 0.465103 0.114923 1.390529 0.104 Uiso 1 1 calc R U . . .
Cl4 Cl 0.8326(2) -0.07024(14) 1.14247(11) 0.0924(7) Uani 1 1 d . . . . .
Cl5 Cl 1.0561(3) -0.0157(2) 1.09826(12) 0.1189(10) Uani 1 1 d . . . . .
Cl6 Cl 0.9694(3) 0.0010(2) 1.18928(13) 0.1240(11) Uani 1 1 d . . . . .
C74 C 0.9324(9) 0.0004(6) 1.1355(4) 0.095(3) Uani 1 1 d . . . . .
H74 H 0.893208 0.050315 1.124090 0.114 Uiso 1 1 calc R U . . .
Cl7 Cl 0.9131(4) 0.1596(3) 1.26588(15) 0.1474(15) Uani 1 1 d . . . . .
Cl8 Cl 0.8868(5) 0.2957(4) 1.3008(3) 0.242(4) Uani 1 1 d . . . . .
Cl9 Cl 0.9065(5) 0.1498(5) 1.35850(16) 0.213(3) Uani 1 1 d . . . . .
C75 C 0.9472(10) 0.2002(8) 1.3104(5) 0.112(4) Uani 1 1 d . . . . .
H75 H 1.033103 0.201514 1.306936 0.135 Uiso 1 1 calc R U . . .
C1 C 0.8958(5) 0.7592(3) 0.50079(19) 0.0369(11) Uani 1 1 d . . . . .
C80 C 0.8706(4) 0.7958(3) 0.53605(19) 0.0358(11) Uani 1 1 d . . . . .
C3 C 0.8825(5) 0.7423(3) 0.5786(2) 0.0393(12) Uani 1 1 d . . . . .
C4 C 0.8418(5) 0.7453(3) 0.6246(2) 0.0394(12) Uani 1 1 d . . . . .
C5 C 0.7763(6) 0.8058(4) 0.6422(2) 0.0511(15) Uani 1 1 d . . . . .
H5 H 0.772059 0.854827 0.624572 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7188(6) 0.7927(4) 0.6850(2) 0.0533(15) Uani 1 1 d . . . . .
H6 H 0.681321 0.834318 0.696379 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7136(6) 0.7194(4) 0.7127(2) 0.0534(15) Uani 1 1 d . . . . .
H7 H 0.666596 0.711804 0.740311 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7799(5) 0.6592(4) 0.6978(2) 0.0462(13) Uani 1 1 d . . . . .
C9 C 0.7745(6) 0.5728(4) 0.7099(2) 0.0518(15) Uani 1 1 d . . . . .
C10 C 0.6908(7) 0.5228(4) 0.7335(2) 0.0560(16) Uani 1 1 d . . . . .
H10 H 0.644038 0.534905 0.758762 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6752(7) 0.4544(4) 0.7202(2) 0.0568(16) Uani 1 1 d . . . . .
H11 H 0.616602 0.423389 0.736325 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7443(6) 0.4322(4) 0.6842(2) 0.0493(14) Uani 1 1 d . . . . .
C13 C 0.7226(6) 0.3913(4) 0.6483(2) 0.0487(14) Uani 1 1 d . . . . .
C14 C 0.6310(6) 0.3503(4) 0.6443(2) 0.0537(16) Uani 1 1 d . . . . .
H14 H 0.579478 0.329473 0.669213 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6179(6) 0.3408(3) 0.6014(3) 0.0526(16) Uani 1 1 d . . . . .
H15 H 0.560098 0.309672 0.599206 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6846(6) 0.3743(3) 0.5628(2) 0.0489(14) Uani 1 1 d . . . . .
H16 H 0.671161 0.365614 0.535539 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7741(5) 0.4221(3) 0.5644(2) 0.0404(12) Uani 1 1 d . . . . .
C18 C 0.8259(5) 0.4828(3) 0.52979(19) 0.0377(12) Uani 1 1 d . . . . .
C19 C 0.7896(4) 0.5176(3) 0.48606(19) 0.0349(11) Uani 1 1 d . . . . .
C20 C 0.8240(4) 0.5923(3) 0.47329(18) 0.0335(11) Uani 1 1 d . . . . .
C21 C 0.8842(5) 0.6085(3) 0.50885(18) 0.0353(11) Uani 1 1 d . . . . .
C22 C 0.9110(4) 0.6760(3) 0.52030(18) 0.0324(10) Uani 1 1 d . . . . .
C23 C 0.9213(4) 0.6712(3) 0.56688(18) 0.0345(11) Uani 1 1 d . . . . .
C24 C 0.9279(5) 0.6028(3) 0.59829(19) 0.0365(11) Uani 1 1 d . . . . .
C25 C 0.8991(5) 0.6068(4) 0.6425(2) 0.0441(13) Uani 1 1 d . . . . .
C26 C 0.8504(5) 0.6751(4) 0.6558(2) 0.0422(13) Uani 1 1 d . . . . .
C27 C 0.8534(6) 0.5439(4) 0.6765(2) 0.0486(15) Uani 1 1 d . . . . .
C28 C 0.8408(5) 0.4770(3) 0.6637(2) 0.0452(14) Uani 1 1 d . . . . .
C29 C 0.8722(5) 0.4715(3) 0.6183(2) 0.0421(13) Uani 1 1 d . . . . .
C30 C 0.9138(4) 0.5329(3) 0.58472(19) 0.0371(12) Uani 1 1 d . . . . .
C31 C 0.8873(5) 0.5371(3) 0.54155(19) 0.0371(11) Uani 1 1 d . . . . .
C32 C 0.7984(5) 0.4213(3) 0.6084(2) 0.0456(14) Uani 1 1 d . . . . .
C33 C 0.8291(5) 0.8787(3) 0.53345(19) 0.0383(11) Uani 1 1 d . . . . .
C34 C 0.8962(5) 0.9309(3) 0.5432(2) 0.0410(12) Uani 1 1 d . . . . .
H34 H 0.970125 0.914760 0.551690 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8549(5) 1.0073(3) 0.5406(2) 0.0417(13) Uani 1 1 d . . . . .
H35 H 0.901503 1.041315 0.547524 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7445(5) 1.0339(3) 0.52767(18) 0.0360(11) Uani 1 1 d . . . . .
C37 C 0.6764(5) 0.9801(4) 0.5192(2) 0.0428(13) Uani 1 1 d . . . . .
H37 H 0.601580 0.995244 0.511344 0.051 Uiso 1 1 calc R U . . .
C38 C 0.7193(5) 0.9041(3) 0.5224(2) 0.0447(13) Uani 1 1 d . . . . .
H38 H 0.671785 0.869241 0.516831 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7036(5) 1.1192(4) 0.5234(2) 0.0461(14) Uani 1 1 d . . . . .
C40 C 0.7839(7) 1.1660(4) 0.4855(3) 0.075(2) Uani 1 1 d . . . . .
H40A H 0.864348 1.154934 0.490858 0.113 Uiso 1 1 calc R U . . .
H40B H 0.762460 1.219603 0.483952 0.113 Uiso 1 1 calc R U . . .
H40C H 0.775503 1.152675 0.457815 0.113 Uiso 1 1 calc R U . . .
C41 C 0.5764(6) 1.1367(4) 0.5131(3) 0.0594(18) Uani 1 1 d . . . . .
H41A H 0.573480 1.131365 0.483147 0.089 Uiso 1 1 calc R U . . .
H41B H 0.549990 1.188116 0.516161 0.089 Uiso 1 1 calc R U . . .
H41C H 0.526271 1.101399 0.533498 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7046(9) 1.1443(5) 0.5681(3) 0.077(3) Uani 1 1 d . . . . .
H42A H 0.652465 1.114595 0.591108 0.116 Uiso 1 1 calc R U . . .
H42B H 0.678915 1.197692 0.565144 0.116 Uiso 1 1 calc R U . . .
H42C H 0.783164 1.136277 0.575753 0.116 Uiso 1 1 calc R U . . .
C43 C 0.9345(5) 0.7917(3) 0.45395(19) 0.0362(11) Uani 1 1 d . . . . .
C44 C 0.9098(5) 0.8675(3) 0.4328(2) 0.0403(12) Uani 1 1 d . . . . .
H44 H 0.856161 0.898978 0.447714 0.048 Uiso 1 1 calc R U . . .
C45 C 0.9632(5) 0.8970(4) 0.3900(2) 0.0464(13) Uani 1 1 d . . . . .
H45 H 0.944082 0.947845 0.377268 0.056 Uiso 1 1 calc R U . . .
C46 C 1.0439(5) 0.8538(3) 0.3657(2) 0.0401(12) Uani 1 1 d . . . . .
C47 C 1.0652(5) 0.7774(3) 0.3865(2) 0.0430(13) Uani 1 1 d . . . . .
H47 H 1.115777 0.745344 0.370873 0.052 Uiso 1 1 calc R U . . .
C48 C 1.0146(5) 0.7479(3) 0.4287(2) 0.0428(13) Uani 1 1 d . . . . .
H48 H 1.034089 0.697027 0.441251 0.051 Uiso 1 1 calc R U . . .
C49 C 1.1102(6) 0.8852(5) 0.3194(2) 0.0587(17) Uani 1 1 d . . . . .
C50 C 1.2407(6) 0.8779(6) 0.3199(3) 0.071(2) Uani 1 1 d . . . . .
H50A H 1.259470 0.906220 0.340575 0.107 Uiso 1 1 calc R U . . .
H50B H 1.279885 0.897914 0.290617 0.107 Uiso 1 1 calc R U . . .
H50C H 1.266441 0.824861 0.328782 0.107 Uiso 1 1 calc R U . . .
C51 C 1.0668(9) 0.9668(6) 0.3015(3) 0.084(3) Uani 1 1 d . . . . .
H51A H 0.986165 0.968066 0.296768 0.126 Uiso 1 1 calc R U . . .
H51B H 1.114339 0.986158 0.273852 0.126 Uiso 1 1 calc R U . . .
H51C H 1.072177 0.997994 0.322643 0.126 Uiso 1 1 calc R U . . .
C52 C 1.0875(8) 0.8360(7) 0.2864(3) 0.088(3) Uani 1 1 d . . . . .
H52A H 1.129879 0.786795 0.292741 0.131 Uiso 1 1 calc R U . . .
H52B H 1.113842 0.861429 0.256465 0.131 Uiso 1 1 calc R U . . .
H52C H 1.004648 0.829412 0.289669 0.131 Uiso 1 1 calc R U . . .
C53 C 0.7893(4) 0.6483(3) 0.43397(18) 0.0342(11) Uani 1 1 d . . . . .
C54 C 0.7119(5) 0.7112(3) 0.4394(2) 0.0415(12) Uani 1 1 d . . . . .
H54 H 0.681007 0.718073 0.467995 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6798(5) 0.7647(3) 0.4025(2) 0.0416(12) Uani 1 1 d . . . . .
H55 H 0.627015 0.806117 0.407036 0.050 Uiso 1 1 calc R U . . .
C56 C 0.7243(5) 0.7577(3) 0.3594(2) 0.0409(12) Uani 1 1 d . . . . .
C57 C 0.8014(5) 0.6942(4) 0.3545(2) 0.0471(14) Uani 1 1 d . . . . .
H57 H 0.833150 0.687183 0.326037 0.056 Uiso 1 1 calc R U . . .
C58 C 0.8323(5) 0.6407(3) 0.3913(2) 0.0446(13) Uani 1 1 d . . . . .
H58 H 0.883620 0.598588 0.386830 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6897(5) 0.8180(4) 0.3194(2) 0.0468(14) Uani 1 1 d . . . . .
C60 C 0.7280(7) 0.8960(4) 0.3226(3) 0.0620(18) Uani 1 1 d . . . . .
H60A H 0.692846 0.908545 0.350573 0.093 Uiso 1 1 calc R U . . .
H60B H 0.702830 0.934675 0.298657 0.093 Uiso 1 1 calc R U . . .
H60C H 0.812309 0.893669 0.320564 0.093 Uiso 1 1 calc R U . . .
C61 C 0.7465(6) 0.8007(5) 0.2754(2) 0.0587(17) Uani 1 1 d . . . . .
H61A H 0.830030 0.804617 0.272342 0.088 Uiso 1 1 calc R U . . .
H61B H 0.714636 0.836757 0.251784 0.088 Uiso 1 1 calc R U . . .
H61C H 0.731177 0.749711 0.273865 0.088 Uiso 1 1 calc R U . . .
C62 C 0.5551(6) 0.8239(5) 0.3205(3) 0.0590(17) Uani 1 1 d . . . . .
H62A H 0.530319 0.775682 0.317889 0.088 Uiso 1 1 calc R U . . .
H62B H 0.533383 0.863129 0.296225 0.088 Uiso 1 1 calc R U . . .
H62C H 0.517526 0.836562 0.348202 0.088 Uiso 1 1 calc R U . . .
C63 C 0.7206(5) 0.4801(3) 0.46150(19) 0.0364(11) Uani 1 1 d . . . . .
C64 C 0.6113(5) 0.5115(3) 0.4509(2) 0.0450(14) Uani 1 1 d . . . . .
H64 H 0.582149 0.558037 0.458505 0.054 Uiso 1 1 calc R U . . .
C65 C 0.5441(5) 0.4753(4) 0.4293(2) 0.0509(15) Uani 1 1 d . . . . .
H65 H 0.471662 0.498539 0.422299 0.061 Uiso 1 1 calc R U . . .
C66 C 0.5825(5) 0.4052(3) 0.4179(2) 0.0406(12) Uani 1 1 d . . . . .
C67 C 0.6921(5) 0.3739(3) 0.4281(2) 0.0438(13) Uani 1 1 d . . . . .
H67 H 0.721192 0.327381 0.420397 0.053 Uiso 1 1 calc R U . . .
C68 C 0.7598(5) 0.4106(3) 0.4497(2) 0.0444(13) Uani 1 1 d . . . . .
H68 H 0.832895 0.387836 0.456221 0.053 Uiso 1 1 calc R U . . .
C69 C 0.5063(5) 0.3652(3) 0.3949(2) 0.0453(13) Uani 1 1 d D . . . .
C70 C 0.5561(11) 0.3678(8) 0.3479(4) 0.080(3) Uani 0.766(14) 1 d . U P A 1
H70A H 0.578046 0.418686 0.334356 0.120 Uiso 0.766(14) 1 calc R U P A 1
H70B H 0.498232 0.353930 0.332467 0.120 Uiso 0.766(14) 1 calc R U P A 1
H70C H 0.624420 0.332400 0.346350 0.120 Uiso 0.766(14) 1 calc R U P A 1
C71 C 0.3821(9) 0.4016(6) 0.3944(5) 0.065(3) Uani 0.766(14) 1 d . U P A 1
H71A H 0.338134 0.388923 0.423595 0.097 Uiso 0.766(14) 1 calc R U P A 1
H71B H 0.344846 0.382771 0.373614 0.097 Uiso 0.766(14) 1 calc R U P A 1
H71C H 0.384360 0.456256 0.385486 0.097 Uiso 0.766(14) 1 calc R U P A 1
C72 C 0.4978(11) 0.2809(6) 0.4176(5) 0.072(3) Uani 0.766(14) 1 d . U P A 1
H72A H 0.575622 0.256470 0.419115 0.108 Uiso 0.766(14) 1 calc R U P A 1
H72B H 0.456553 0.255935 0.400738 0.108 Uiso 0.766(14) 1 calc R U P A 1
H72C H 0.455797 0.277454 0.447164 0.108 Uiso 0.766(14) 1 calc R U P A 1
C1A C 0.6119(5) 0.2381(3) 0.9975(2) 0.0383(12) Uani 1 1 d . . . . .
C2A C 0.6110(5) 0.1764(3) 1.0344(2) 0.0407(12) Uani 1 1 d . . . . .
C3A C 0.5641(5) 0.2026(3) 1.0748(2) 0.0451(13) Uani 1 1 d . . . . .
C4A C 0.5701(5) 0.1680(4) 1.1215(2) 0.0445(13) Uani 1 1 d . . . . .
C5A C 0.6235(6) 0.0982(4) 1.1405(2) 0.0519(15) Uani 1 1 d . . . . .
H5A H 0.643222 0.060662 1.123457 0.062 Uiso 1 1 calc R U . . .
C6A C 0.6484(7) 0.0823(4) 1.1838(2) 0.0580(17) Uani 1 1 d . . . . .
H6A H 0.679652 0.033622 1.195610 0.070 Uiso 1 1 calc R U . . .
C7A C 0.6275(7) 0.1386(4) 1.2106(2) 0.0605(17) Uani 1 1 d . . . . .
H7A H 0.652877 0.128602 1.238375 0.073 Uiso 1 1 calc R U . . .
C8A C 0.5705(6) 0.2069(4) 1.1956(2) 0.0503(15) Uani 1 1 d . . . . .
C9A C 0.5591(6) 0.2847(4) 1.2075(2) 0.0510(15) Uani 1 1 d . . . . .
C10A C 0.6194(6) 0.3219(5) 1.2316(2) 0.0563(17) Uani 1 1 d . . . . .
H10A H 0.646199 0.293516 1.257352 0.068 Uiso 1 1 calc R U . . .
C11A C 0.6410(7) 0.3984(5) 1.2191(2) 0.0607(18) Uani 1 1 d . . . . .
H11A H 0.682314 0.419973 1.236323 0.073 Uiso 1 1 calc R U . . .
C12A C 0.6014(6) 0.4441(4) 1.1808(2) 0.0545(16) Uani 1 1 d . . . . .
C13A C 0.6536(6) 0.5100(4) 1.1455(2) 0.0557(17) Uani 1 1 d . . . . .
C14A C 0.7455(7) 0.5543(4) 1.1425(2) 0.0555(17) Uani 1 1 d . . . . .
H14A H 0.774248 0.559370 1.168038 0.067 Uiso 1 1 calc R U . . .
C15A C 0.7949(6) 0.5913(3) 1.1010(2) 0.0497(15) Uani 1 1 d . . . . .
H15A H 0.852681 0.624564 1.099866 0.060 Uiso 1 1 calc R U . . .
C16A C 0.7649(5) 0.5826(3) 1.0608(2) 0.0448(13) Uani 1 1 d . . . . .
H16A H 0.803759 0.607935 1.033860 0.054 Uiso 1 1 calc R U . . .
C17A C 0.6718(5) 0.5334(3) 1.0616(2) 0.0437(14) Uani 1 1 d . . . . .
C18A C 0.6519(5) 0.4959(3) 1.0266(2) 0.0395(12) Uani 1 1 d . . . . .
C19A C 0.7208(5) 0.4907(3) 0.9834(2) 0.0380(12) Uani 1 1 d . . . . .
C20A C 0.6999(5) 0.4256(3) 0.97059(19) 0.0375(11) Uani 1 1 d . . . . .
C21A C 0.6104(5) 0.3839(3) 1.00477(19) 0.0372(11) Uani 1 1 d . . . . .
C22A C 0.5797(5) 0.3091(3) 1.01699(19) 0.0376(12) Uani 1 1 d . . . . .
C23A C 0.5328(4) 0.2813(3) 1.06306(19) 0.0393(12) Uani 1 1 d . . . . .
C24A C 0.4977(5) 0.3286(3) 1.0939(2) 0.0417(13) Uani 1 1 d . . . . .
C25A C 0.4915(6) 0.2941(4) 1.1391(2) 0.0474(14) Uani 1 1 d . . . . .
C26A C 0.5321(5) 0.2183(4) 1.1520(2) 0.0481(14) Uani 1 1 d . . . . .
C27A C 0.5082(5) 0.3354(4) 1.1728(2) 0.0510(15) Uani 1 1 d . . . . .
C28A C 0.5279(5) 0.4114(4) 1.1600(2) 0.0480(15) Uani 1 1 d . . . . .
C29A C 0.5333(5) 0.4478(3) 1.1140(2) 0.0438(14) Uani 1 1 d . . . . .
C30A C 0.5210(5) 0.4080(3) 1.0812(2) 0.0408(13) Uani 1 1 d . . . . .
C31A C 0.5815(5) 0.4336(3) 1.0375(2) 0.0386(12) Uani 1 1 d . . . . .
C32A C 0.6127(5) 0.5051(4) 1.1058(2) 0.0438(13) Uani 1 1 d . . . . .
C33A C 0.6520(5) 0.0961(3) 1.0322(2) 0.0402(12) Uani 1 1 d . . . . .
C34A C 0.5756(5) 0.0372(4) 1.0425(2) 0.0458(13) Uani 1 1 d . . . . .
H34A H 0.495552 0.047953 1.051075 0.055 Uiso 1 1 calc R U . . .
C35A C 0.6186(5) -0.0375(3) 1.0401(2) 0.0468(14) Uani 1 1 d . . . . .
H35A H 0.566337 -0.075982 1.047028 0.056 Uiso 1 1 calc R U . . .
C36A C 0.7372(5) -0.0561(4) 1.0277(2) 0.0440(13) Uani 1 1 d . . . . .
C37A C 0.8136(5) 0.0023(4) 1.0183(2) 0.0479(14) Uani 1 1 d . . . . .
H37A H 0.893856 -0.008426 1.010355 0.057 Uiso 1 1 calc R U . . .
C38A C 0.7700(5) 0.0770(3) 1.0208(2) 0.0486(15) Uani 1 1 d . . . . .
H38A H 0.822498 0.115362 1.014442 0.058 Uiso 1 1 calc R U . . .
C39A C 0.7783(6) -0.1397(4) 1.0240(2) 0.0520(15) Uani 1 1 d . . . . .
C40A C 0.7204(8) -0.1628(6) 0.9876(4) 0.090(3) Uani 1 1 d . . . . .
H40D H 0.636557 -0.162402 0.996279 0.136 Uiso 1 1 calc R U . . .
H40E H 0.750934 -0.213313 0.983889 0.136 Uiso 1 1 calc R U . . .
H40F H 0.737620 -0.127028 0.959957 0.136 Uiso 1 1 calc R U . . .
C41A C 0.9108(7) -0.1522(5) 1.0129(4) 0.077(2) Uani 1 1 d . . . . .
H41D H 0.934554 -0.129662 0.982148 0.116 Uiso 1 1 calc R U . . .
H41E H 0.933044 -0.206226 1.017898 0.116 Uiso 1 1 calc R U . . .
H41F H 0.948806 -0.128789 1.031443 0.116 Uiso 1 1 calc R U . . .
C42A C 0.7429(9) -0.1925(4) 1.0690(3) 0.081(3) Uani 1 1 d . . . . .
H42D H 0.777673 -0.177275 1.091613 0.121 Uiso 1 1 calc R U . . .
H42E H 0.770114 -0.244420 1.067230 0.121 Uiso 1 1 calc R U . . .
H42F H 0.658594 -0.188995 1.076310 0.121 Uiso 1 1 calc R U . . .
C43A C 0.6096(5) 0.2361(3) 0.9509(2) 0.0397(12) Uani 1 1 d . . . . .
C44A C 0.6516(6) 0.1750(4) 0.9307(2) 0.0500(15) Uani 1 1 d . . . . .
H44A H 0.696622 0.134494 0.945622 0.060 Uiso 1 1 calc R U . . .
C45A C 0.6279(6) 0.1731(4) 0.8886(2) 0.0514(15) Uani 1 1 d . . . . .
H45A H 0.660127 0.131731 0.875857 0.062 Uiso 1 1 calc R U . . .
C46A C 0.5587(5) 0.2297(4) 0.8644(2) 0.0444(13) Uani 1 1 d . . . . .
C47A C 0.5237(5) 0.2931(4) 0.8837(2) 0.0453(13) Uani 1 1 d . . . . .
H47A H 0.482169 0.334665 0.867986 0.054 Uiso 1 1 calc R U . . .
C48A C 0.5483(6) 0.2969(3) 0.9254(2) 0.0438(13) Uani 1 1 d . . . . .
H48A H 0.523568 0.340878 0.936740 0.053 Uiso 1 1 calc R U . . .
C49A C 0.5262(6) 0.2226(5) 0.8195(2) 0.0577(17) Uani 1 1 d . . . . .
C50A C 0.4420(9) 0.2899(8) 0.8009(3) 0.096(3) Uani 1 1 d . . . . .
H50D H 0.389834 0.305956 0.825083 0.144 Uiso 1 1 calc R U . . .
H50E H 0.396724 0.273920 0.781459 0.144 Uiso 1 1 calc R U . . .
H50F H 0.486872 0.331829 0.784565 0.144 Uiso 1 1 calc R U . . .
C51A C 0.4650(11) 0.1485(7) 0.8261(4) 0.099(3) Uani 1 1 d . . . . .
H51D H 0.521298 0.108778 0.817979 0.149 Uiso 1 1 calc R U . . .
H51E H 0.403317 0.156505 0.807802 0.149 Uiso 1 1 calc R U . . .
H51F H 0.431973 0.133707 0.856854 0.149 Uiso 1 1 calc R U . . .
C52A C 0.6336(9) 0.2184(8) 0.7839(3) 0.096(3) Uani 1 1 d . . . . .
H52D H 0.679200 0.261594 0.781152 0.144 Uiso 1 1 calc R U . . .
H52E H 0.607760 0.219261 0.755811 0.144 Uiso 1 1 calc R U . . .
H52F H 0.681140 0.171877 0.792270 0.144 Uiso 1 1 calc R U . . .
C53A C 0.7622(5) 0.3976(3) 0.9313(2) 0.0384(12) Uani 1 1 d . . . . .
C54A C 0.8419(6) 0.3327(3) 0.9371(2) 0.0448(13) Uani 1 1 d . . . . .
H54A H 0.853880 0.307663 0.965763 0.054 Uiso 1 1 calc R U . . .
C55A C 0.9028(5) 0.3057(4) 0.9009(2) 0.0460(14) Uani 1 1 d . . . . .
H55A H 0.955933 0.263010 0.905906 0.055 Uiso 1 1 calc R U . . .
C56A C 0.8882(5) 0.3391(4) 0.8580(2) 0.0446(14) Uani 1 1 d . . . . .
C57A C 0.8092(6) 0.4050(4) 0.8520(2) 0.0525(16) Uani 1 1 d . . . . .
H57A H 0.797776 0.430156 0.823292 0.063 Uiso 1 1 calc R U . . .
C58A C 0.7491(6) 0.4326(4) 0.8878(2) 0.0493(15) Uani 1 1 d . . . . .
H58A H 0.697791 0.476200 0.882753 0.059 Uiso 1 1 calc R U . . .
C59A C 0.9563(6) 0.3050(4) 0.8186(2) 0.0524(15) Uani 1 1 d . . . . .
C60A C 0.9316(9) 0.2204(4) 0.8266(3) 0.070(2) Uani 1 1 d . . . . .
H60D H 0.938235 0.196619 0.857017 0.105 Uiso 1 1 calc R U . . .
H60E H 0.987756 0.195082 0.807147 0.105 Uiso 1 1 calc R U . . .
H60F H 0.853412 0.216371 0.820671 0.105 Uiso 1 1 calc R U . . .
C61A C 0.9216(7) 0.3473(5) 0.7741(2) 0.0650(19) Uani 1 1 d . . . . .
H61D H 0.839943 0.341474 0.773548 0.097 Uiso 1 1 calc R U . . .
H61E H 0.969047 0.326484 0.750537 0.097 Uiso 1 1 calc R U . . .
H61F H 0.933852 0.400748 0.770081 0.097 Uiso 1 1 calc R U . . .
C62A C 1.0903(6) 0.3082(5) 0.8188(3) 0.064(2) Uani 1 1 d . . . . .
H62D H 1.103655 0.353162 0.829061 0.096 Uiso 1 1 calc R U . . .
H62E H 1.131261 0.310131 0.789215 0.096 Uiso 1 1 calc R U . . .
H62F H 1.118933 0.263380 0.838380 0.096 Uiso 1 1 calc R U . . .
C63A C 0.8098(5) 0.5463(3) 0.95940(19) 0.0370(11) Uani 1 1 d . . . . .
C64A C 0.9272(5) 0.5209(3) 0.9486(2) 0.0473(14) Uani 1 1 d . . . . .
H64A H 0.949651 0.468762 0.955084 0.057 Uiso 1 1 calc R U . . .
C65A C 1.0109(5) 0.5724(4) 0.9282(2) 0.0511(15) Uani 1 1 d . . . . .
H65A H 1.088726 0.554175 0.921336 0.061 Uiso 1 1 calc R U . . .
C66A C 0.9812(5) 0.6507(3) 0.91781(19) 0.0402(12) Uani 1 1 d . . . . .
C67A C 0.8643(5) 0.6749(3) 0.9274(2) 0.0452(13) Uani 1 1 d . . . . .
H67A H 0.841396 0.726852 0.919880 0.054 Uiso 1 1 calc R U . . .
C68A C 0.7796(5) 0.6239(3) 0.9481(2) 0.0433(13) Uani 1 1 d . . . . .
H68A H 0.701555 0.642255 0.954354 0.052 Uiso 1 1 calc R U . . .
C69A C 1.0780(5) 0.7059(4) 0.8960(2) 0.0549(16) Uani 1 1 d D U . . .
C70A C 1.143(2) 0.6785(11) 0.8545(6) 0.114(6) Uani 0.615(15) 1 d D U P B 1
H70D H 1.218811 0.654890 0.860300 0.172 Uiso 0.615(15) 1 calc R U P B 1
H70E H 1.152064 0.721503 0.829990 0.172 Uiso 0.615(15) 1 calc R U P B 1
H70F H 1.097660 0.641941 0.847057 0.172 Uiso 0.615(15) 1 calc R U P B 1
C71A C 1.1500(17) 0.7080(13) 0.9334(5) 0.102(6) Uani 0.615(15) 1 d D U P B 1
H71D H 1.099566 0.726521 0.957178 0.153 Uiso 0.615(15) 1 calc R U P B 1
H71E H 1.212595 0.741445 0.921957 0.153 Uiso 0.615(15) 1 calc R U P B 1
H71F H 1.182751 0.657260 0.944468 0.153 Uiso 0.615(15) 1 calc R U P B 1
C72A C 1.0272(12) 0.7874(6) 0.8807(6) 0.072(4) Uani 0.615(15) 1 d D U P B 1
H72D H 0.977349 0.788110 0.858488 0.107 Uiso 0.615(15) 1 calc R U P B 1
H72E H 1.090244 0.820052 0.868175 0.107 Uiso 0.615(15) 1 calc R U P B 1
H72F H 0.981801 0.805343 0.905620 0.107 Uiso 0.615(15) 1 calc R U P B 1
C71B C 1.087(3) 0.7594(18) 0.9282(9) 0.101(8) Uani 0.385(15) 1 d D U P B 2
H71G H 1.015681 0.791892 0.930942 0.152 Uiso 0.385(15) 1 calc R U P B 2
H71H H 1.152613 0.790389 0.916831 0.152 Uiso 0.385(15) 1 calc R U P B 2
H71I H 1.098323 0.729068 0.956978 0.152 Uiso 0.385(15) 1 calc R U P B 2
C70B C 1.2056(10) 0.6710(12) 0.8942(10) 0.080(6) Uani 0.385(15) 1 d D U P B 2
H70G H 1.224323 0.653748 0.923904 0.119 Uiso 0.385(15) 1 calc R U P B 2
H70H H 1.257954 0.709103 0.878053 0.119 Uiso 0.385(15) 1 calc R U P B 2
H70I H 1.214229 0.628456 0.879379 0.119 Uiso 0.385(15) 1 calc R U P B 2
C72B C 1.047(3) 0.746(2) 0.8497(6) 0.109(8) Uani 0.385(15) 1 d D U P B 2
H72G H 1.044676 0.707670 0.832218 0.164 Uiso 0.385(15) 1 calc R U P B 2
H72H H 1.105252 0.780626 0.835090 0.164 Uiso 0.385(15) 1 calc R U P B 2
H72I H 0.970974 0.773139 0.853005 0.164 Uiso 0.385(15) 1 calc R U P B 2
C2 C 0.566(2) 0.2901(12) 0.3835(11) 0.051(7) Uani 0.234(14) 1 d D U P A 2
H2A H 0.626946 0.301259 0.358533 0.076 Uiso 0.234(14) 1 calc R U P A 2
H2B H 0.508980 0.261205 0.376256 0.076 Uiso 0.234(14) 1 calc R U P A 2
H2C H 0.600550 0.260706 0.408730 0.076 Uiso 0.234(14) 1 calc R U P A 2
C76 C 0.422(4) 0.320(3) 0.4331(11) 0.093(12) Uani 0.234(14) 1 d D U P A 2
H76A H 0.467197 0.290907 0.455474 0.140 Uiso 0.234(14) 1 calc R U P A 2
H76B H 0.381892 0.286027 0.421644 0.140 Uiso 0.234(14) 1 calc R U P A 2
H76C H 0.366084 0.355285 0.446057 0.140 Uiso 0.234(14) 1 calc R U P A 2
C77 C 0.435(5) 0.426(2) 0.3648(17) 0.096(12) Uani 0.234(14) 1 d D U P A 2
H77A H 0.360503 0.438687 0.381359 0.144 Uiso 0.234(14) 1 calc R U P A 2
H77B H 0.421561 0.405950 0.339761 0.144 Uiso 0.234(14) 1 calc R U P A 2
H77C H 0.477849 0.471006 0.354389 0.144 Uiso 0.234(14) 1 calc R U P 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
Cl1 C73 1.740(12) . ?
Cl2 C73 1.702(13) . ?
Cl3 C73 1.789(10) . ?
C73 H73 0.9800 . ?
Cl4 C74 1.752(11) . ?
Cl5 C74 1.729(13) . ?
Cl6 C74 1.788(14) . ?
C74 H74 0.9800 . ?
Cl7 C75 1.803(16) . ?
Cl8 C75 1.761(15) . ?
Cl9 C75 1.597(16) . ?
C75 H75 0.9800 . ?
C1 C80 1.370(8) . ?
C1 C22 1.486(7) . ?
C1 C43 1.462(8) . ?
C80 C3 1.471(8) . ?
C80 C33 1.501(8) . ?
C3 C4 1.440(8) . ?
C3 C23 1.409(8) . ?
C4 C5 1.413(9) . ?
C4 C26 1.419(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(10) . ?
C8 C9 1.517(10) . ?
C8 C26 1.410(9) . ?
C9 C10 1.393(11) . ?
C9 C27 1.415(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.411(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(10) . ?
C12 C13 1.520(10) . ?
C12 C28 1.422(9) . ?
C13 C14 1.381(10) . ?
C13 C32 1.434(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(9) . ?
C17 C18 1.457(8) . ?
C17 C32 1.433(9) . ?
C18 C19 1.472(8) . ?
C18 C31 1.398(8) . ?
C19 C20 1.390(8) . ?
C19 C63 1.478(8) . ?
C20 C21 1.484(8) . ?
C20 C53 1.483(7) . ?
C21 C22 1.407(8) . ?
C21 C31 1.452(7) . ?
C22 C23 1.452(8) . ?
C23 C24 1.396(8) . ?
C24 C25 1.376(9) . ?
C24 C30 1.434(8) . ?
C25 C26 1.409(9) . ?
C25 C27 1.446(9) . ?
C27 C28 1.367(10) . ?
C28 C29 1.422(9) . ?
C29 C30 1.409(8) . ?
C29 C32 1.407(9) . ?
C30 C31 1.405(8) . ?
C33 C34 1.382(8) . ?
C33 C38 1.370(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(7) . ?
C36 C37 1.394(8) . ?
C36 C39 1.536(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.528(11) . ?
C39 C41 1.534(9) . ?
C39 C42 1.550(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.397(8) . ?
C43 C48 1.401(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.388(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(9) . ?
C46 C47 1.397(8) . ?
C46 C49 1.534(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.498(10) . ?
C49 C51 1.510(12) . ?
C49 C52 1.553(13) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.386(7) . ?
C53 C58 1.367(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.400(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(9) . ?
C56 C57 1.390(8) . ?
C56 C59 1.535(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.393(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.535(10) . ?
C59 C61 1.499(10) . ?
C59 C62 1.539(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.383(8) . ?
C63 C68 1.384(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.386(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(8) . ?
C66 C67 1.382(8) . ?
C66 C69 1.530(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.395(9) . ?
C68 H68 0.9300 . ?
C69 C70 1.473(13) . ?
C69 C71 1.512(11) . ?
C69 C72 1.528(12) . ?
C69 C2 1.531(10) . ?
C69 C76 1.542(10) . ?
C69 C77 1.536(10) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C1A C2A 1.408(9) . ?
C1A C22A 1.509(7) . ?
C1A C43A 1.461(8) . ?
C2A C3A 1.438(9) . ?
C2A C33A 1.479(8) . ?
C3A C4A 1.459(9) . ?
C3A C23A 1.403(9) . ?
C4A C5A 1.390(9) . ?
C4A C26A 1.434(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.381(10) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.419(11) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.353(10) . ?
C8A C9A 1.502(10) . ?
C8A C26A 1.455(9) . ?
C9A C10A 1.399(10) . ?
C9A C27A 1.414(10) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.380(12) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.403(11) . ?
C12A C13A 1.528(12) . ?
C12A C28A 1.384(9) . ?
C13A C14A 1.367(11) . ?
C13A C32A 1.410(9) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.379(11) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.390(9) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.450(9) . ?
C17A C18A 1.453(8) . ?
C17A C32A 1.442(9) . ?
C18A C19A 1.460(8) . ?
C18A C31A 1.397(9) . ?
C19A C20A 1.365(8) . ?
C19A C63A 1.499(8) . ?
C20A C21A 1.490(8) . ?
C20A C53A 1.472(8) . ?
C21A C22A 1.379(8) . ?
C21A C31A 1.470(8) . ?
C22A C23A 1.445(8) . ?
C23A C24A 1.398(8) . ?
C24A C25A 1.399(9) . ?
C24A C30A 1.432(9) . ?
C25A C26A 1.384(9) . ?
C25A C27A 1.450(9) . ?
C27A C28A 1.364(10) . ?
C28A C29A 1.433(9) . ?
C29A C30A 1.394(8) . ?
C29A C32A 1.399(10) . ?
C30A C31A 1.425(9) . ?
C33A C34A 1.395(9) . ?
C33A C38A 1.376(8) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.391(8) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.386(9) . ?
C36A C37A 1.389(9) . ?
C36A C39A 1.545(9) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.393(9) . ?
C38A H38A 0.9300 . ?
C39A C40A 1.547(13) . ?
C39A C41A 1.515(10) . ?
C39A C42A 1.531(11) . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
C43A C44A 1.384(9) . ?
C43A C48A 1.399(8) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.383(10) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.386(10) . ?
C46A C47A 1.390(9) . ?
C46A C49A 1.534(9) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.385(9) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.537(13) . ?
C49A C51A 1.525(14) . ?
C49A C52A 1.530(12) . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A C54A 1.402(8) . ?
C53A C58A 1.385(9) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.380(9) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.368(9) . ?
C56A C57A 1.412(8) . ?
C56A C59A 1.549(9) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.372(9) . ?
C58A H58A 0.9300 . ?
C59A C60A 1.531(11) . ?
C59A C61A 1.518(10) . ?
C59A C62A 1.552(10) . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A C64A 1.394(8) . ?
C63A C68A 1.380(8) . ?
C64A H64A 0.9300 . ?
C64A C65A 1.385(9) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.389(8) . ?
C66A C67A 1.378(8) . ?
C66A C69A 1.543(9) . ?
C67A H67A 0.9300 . ?
C67A C68A 1.390(9) . ?
C68A H68A 0.9300 . ?
C69A C70A 1.532(9) . ?
C69A C71A 1.538(9) . ?
C69A C72A 1.520(8) . ?
C69A C71B 1.547(10) . ?
C69A C70B 1.533(10) . ?
C69A C72B 1.539(10) . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C71B H71G 0.9600 . ?
C71B H71H 0.9600 . ?
C71B H71I 0.9600 . ?
C70B H70G 0.9600 . ?
C70B H70H 0.9600 . ?
C70B H70I 0.9600 . ?
C72B H72G 0.9600 . ?
C72B H72H 0.9600 . ?
C72B H72I 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?

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
Cl1 C73 Cl3 110.0(6) . . ?
Cl1 C73 H73 107.8 . . ?
Cl2 C73 Cl1 112.0(6) . . ?
Cl2 C73 Cl3 111.4(6) . . ?
Cl2 C73 H73 107.8 . . ?
Cl3 C73 H73 107.8 . . ?
Cl4 C74 Cl6 107.5(6) . . ?
Cl4 C74 H74 108.6 . . ?
Cl5 C74 Cl4 111.6(7) . . ?
Cl5 C74 Cl6 111.7(6) . . ?
Cl5 C74 H74 108.6 . . ?
Cl6 C74 H74 108.6 . . ?
Cl7 C75 H75 107.5 . . ?
Cl8 C75 Cl7 105.7(7) . . ?
Cl8 C75 H75 107.5 . . ?
Cl9 C75 Cl7 112.6(9) . . ?
Cl9 C75 Cl8 115.7(10) . . ?
Cl9 C75 H75 107.5 . . ?
C80 C1 C22 106.2(5) . . ?
C80 C1 C43 128.7(5) . . ?
C43 C1 C22 123.0(5) . . ?
C1 C80 C3 111.6(5) . . ?
C1 C80 C33 125.8(5) . . ?
C3 C80 C33 122.6(5) . . ?
C4 C3 C80 134.0(5) . . ?
C23 C3 C80 105.0(5) . . ?
C23 C3 C4 119.4(5) . . ?
C5 C4 C3 128.3(5) . . ?
C5 C4 C26 114.4(6) . . ?
C26 C4 C3 116.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.3(6) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C9 133.9(6) . . ?
C7 C8 C26 117.8(6) . . ?
C26 C8 C9 106.2(5) . . ?
C10 C9 C8 135.2(6) . . ?
C10 C9 C27 114.8(7) . . ?
C27 C9 C8 105.6(6) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 134.4(6) . . ?
C11 C12 C28 116.8(6) . . ?
C28 C12 C13 104.1(6) . . ?
C14 C13 C12 132.7(6) . . ?
C14 C13 C32 117.5(6) . . ?
C32 C13 C12 107.3(6) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 117.8 . . ?
C16 C15 C14 124.5(7) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 129.0(6) . . ?
C16 C17 C32 114.5(6) . . ?
C32 C17 C18 115.1(5) . . ?
C17 C18 C19 129.5(5) . . ?
C31 C18 C17 119.4(5) . . ?
C31 C18 C19 106.7(5) . . ?
C18 C19 C63 124.7(5) . . ?
C20 C19 C18 109.2(5) . . ?
C20 C19 C63 126.0(5) . . ?
C19 C20 C21 108.3(4) . . ?
C19 C20 C53 124.4(5) . . ?
C53 C20 C21 126.7(5) . . ?
C22 C21 C20 134.1(5) . . ?
C22 C21 C31 119.1(5) . . ?
C31 C21 C20 105.1(5) . . ?
C21 C22 C1 134.8(5) . . ?
C21 C22 C23 116.2(5) . . ?
C23 C22 C1 105.7(4) . . ?
C3 C23 C22 109.2(5) . . ?
C24 C23 C3 122.9(5) . . ?
C24 C23 C22 124.5(5) . . ?
C23 C24 C30 118.0(5) . . ?
C25 C24 C23 117.6(5) . . ?
C25 C24 C30 119.1(5) . . ?
C24 C25 C26 121.6(5) . . ?
C24 C25 C27 123.3(6) . . ?
C26 C25 C27 107.1(6) . . ?
C8 C26 C4 124.3(5) . . ?
C25 C26 C4 121.5(6) . . ?
C25 C26 C8 110.8(6) . . ?
C9 C27 C25 109.9(6) . . ?
C28 C27 C9 123.6(7) . . ?
C28 C27 C25 117.8(6) . . ?
C12 C28 C29 110.9(6) . . ?
C27 C28 C12 120.2(6) . . ?
C27 C28 C29 119.6(6) . . ?
C30 C29 C28 123.0(6) . . ?
C32 C29 C28 108.6(5) . . ?
C32 C29 C30 119.4(6) . . ?
C29 C30 C24 117.1(5) . . ?
C31 C30 C24 118.6(5) . . ?
C31 C30 C29 117.6(5) . . ?
C18 C31 C21 110.4(5) . . ?
C18 C31 C30 123.9(5) . . ?
C30 C31 C21 122.6(5) . . ?
C17 C32 C13 123.9(6) . . ?
C29 C32 C13 108.7(6) . . ?
C29 C32 C17 123.9(6) . . ?
C34 C33 C80 122.5(5) . . ?
C38 C33 C80 119.7(5) . . ?
C38 C33 C34 117.8(5) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(5) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C39 119.9(5) . . ?
C37 C36 C35 117.2(5) . . ?
C37 C36 C39 123.0(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 122.3(5) . . ?
C33 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C36 C39 C42 110.0(5) . . ?
C40 C39 C36 108.9(5) . . ?
C40 C39 C41 108.0(6) . . ?
C40 C39 C42 111.4(7) . . ?
C41 C39 C36 112.6(5) . . ?
C41 C39 C42 105.8(6) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C1 125.2(5) . . ?
C44 C43 C48 115.3(5) . . ?
C48 C43 C1 119.0(5) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(5) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.5(6) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 115.4(6) . . ?
C45 C46 C49 124.3(6) . . ?
C47 C46 C49 120.3(5) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.7(5) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 H48 118.9 . . ?
C47 C48 C43 122.3(6) . . ?
C47 C48 H48 118.9 . . ?
C46 C49 C52 108.9(7) . . ?
C50 C49 C46 111.2(6) . . ?
C50 C49 C51 111.6(8) . . ?
C50 C49 C52 106.0(7) . . ?
C51 C49 C46 111.6(6) . . ?
C51 C49 C52 107.2(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C20 120.5(5) . . ?
C58 C53 C20 122.0(4) . . ?
C58 C53 C54 117.5(5) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(5) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.9(5) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C57 116.6(5) . . ?
C55 C56 C59 120.9(5) . . ?
C57 C56 C59 122.5(5) . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
C53 C58 C57 121.9(5) . . ?
C53 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C56 C59 C60 108.8(5) . . ?
C56 C59 C62 109.6(5) . . ?
C60 C59 C62 108.7(6) . . ?
C61 C59 C56 113.3(5) . . ?
C61 C59 C60 107.7(6) . . ?
C61 C59 C62 108.5(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C19 121.3(5) . . ?
C64 C63 C68 116.9(5) . . ?
C68 C63 C19 121.7(5) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.7(5) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C69 121.0(5) . . ?
C67 C66 C65 117.1(5) . . ?
C67 C66 C69 121.9(5) . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.3(5) . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 121.5(5) . . ?
C63 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C66 C69 C2 112.9(11) . . ?
C66 C69 C76 104.9(19) . . ?
C66 C69 C77 109(2) . . ?
C70 C69 C66 111.2(7) . . ?
C70 C69 C71 105.9(8) . . ?
C70 C69 C72 107.5(8) . . ?
C71 C69 C66 113.2(6) . . ?
C71 C69 C72 107.5(8) . . ?
C72 C69 C66 111.2(6) . . ?
C2 C69 C76 91(2) . . ?
C2 C69 C77 126(2) . . ?
C77 C69 C76 110(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2A C1A C22A 105.5(5) . . ?
C2A C1A C43A 128.5(5) . . ?
C43A C1A C22A 123.9(5) . . ?
C1A C2A C3A 110.2(5) . . ?
C1A C2A C33A 125.3(5) . . ?
C3A C2A C33A 124.5(5) . . ?
C2A C3A C4A 131.8(5) . . ?
C23A C3A C2A 107.5(5) . . ?
C23A C3A C4A 119.0(6) . . ?
C5A C4A C3A 130.1(6) . . ?
C5A C4A C26A 114.1(6) . . ?
C26A C4A C3A 115.0(6) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A C4A 122.4(7) . . ?
C6A C5A H5A 118.8 . . ?
C5A C6A H6A 119.2 . . ?
C5A C6A C7A 121.5(7) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A C6A 119.9(6) . . ?
C8A C7A H7A 120.1 . . ?
C7A C8A C9A 135.0(6) . . ?
C7A C8A C26A 117.1(6) . . ?
C26A C8A C9A 106.1(6) . . ?
C10A C9A C8A 135.7(6) . . ?
C10A C9A C27A 113.1(7) . . ?
C27A C9A C8A 106.1(6) . . ?
C9A C10A H10A 118.3 . . ?
C11A C10A C9A 123.5(7) . . ?
C11A C10A H10A 118.3 . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.7(7) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A C13A 133.0(7) . . ?
C28A C12A C11A 116.7(7) . . ?
C28A C12A C13A 105.7(6) . . ?
C14A C13A C12A 133.9(6) . . ?
C14A C13A C32A 118.1(7) . . ?
C32A C13A C12A 105.5(6) . . ?
C13A C14A H14A 120.6 . . ?
C13A C14A C15A 118.9(6) . . ?
C15A C14A H14A 120.6 . . ?
C14A C15A H15A 117.5 . . ?
C14A C15A C16A 125.0(7) . . ?
C16A C15A H15A 117.5 . . ?
C15A C16A H16A 120.7 . . ?
C15A C16A C17A 118.7(6) . . ?
C17A C16A H16A 120.7 . . ?
C16A C17A C18A 127.7(6) . . ?
C32A C17A C16A 113.5(5) . . ?
C32A C17A C18A 116.9(6) . . ?
C17A C18A C19A 131.7(5) . . ?
C31A C18A C17A 119.0(6) . . ?
C31A C18A C19A 105.7(5) . . ?
C18A C19A C63A 123.6(5) . . ?
C20A C19A C18A 110.6(5) . . ?
C20A C19A C63A 125.7(5) . . ?
C19A C20A C21A 109.0(5) . . ?
C19A C20A C53A 125.7(5) . . ?
C53A C20A C21A 125.1(5) . . ?
C22A C21A C20A 134.9(5) . . ?
C22A C21A C31A 118.7(5) . . ?
C31A C21A C20A 103.4(5) . . ?
C21A C22A C1A 134.7(6) . . ?
C21A C22A C23A 117.7(5) . . ?
C23A C22A C1A 105.2(5) . . ?
C3A C23A C22A 109.1(5) . . ?
C24A C23A C3A 123.9(6) . . ?
C24A C23A C22A 123.9(6) . . ?
C23A C24A C25A 117.2(5) . . ?
C23A C24A C30A 118.8(6) . . ?
C25A C24A C30A 117.9(5) . . ?
C24A C25A C27A 122.5(6) . . ?
C26A C25A C24A 120.6(5) . . ?
C26A C25A C27A 108.5(6) . . ?
C4A C26A C8A 123.3(6) . . ?
C25A C26A C4A 123.6(6) . . ?
C25A C26A C8A 109.5(6) . . ?
C9A C27A C25A 109.6(6) . . ?
C28A C27A C9A 123.9(6) . . ?
C28A C27A C25A 118.6(6) . . ?
C12A C28A C29A 110.7(6) . . ?
C27A C28A C12A 121.1(6) . . ?
C27A C28A C29A 119.6(5) . . ?
C30A C29A C28A 122.2(6) . . ?
C30A C29A C32A 121.2(6) . . ?
C32A C29A C28A 107.3(5) . . ?
C29A C30A C24A 119.1(6) . . ?
C29A C30A C31A 117.6(6) . . ?
C31A C30A C24A 117.4(5) . . ?
C18A C31A C21A 111.1(5) . . ?
C18A C31A C30A 123.2(5) . . ?
C30A C31A C21A 122.6(5) . . ?
C13A C32A C17A 124.6(6) . . ?
C29A C32A C13A 110.5(6) . . ?
C29A C32A C17A 121.6(5) . . ?
C34A C33A C2A 122.4(5) . . ?
C38A C33A C2A 119.9(5) . . ?
C38A C33A C34A 117.7(5) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A C33A 120.2(5) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A C34A 121.8(6) . . ?
C36A C35A H35A 119.1 . . ?
C35A C36A C37A 117.9(5) . . ?
C35A C36A C39A 119.1(6) . . ?
C37A C36A C39A 123.0(5) . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.1(5) . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A C37A 122.3(6) . . ?
C33A C38A H38A 118.8 . . ?
C37A C38A H38A 118.8 . . ?
C36A C39A C40A 110.0(6) . . ?
C41A C39A C36A 113.1(6) . . ?
C41A C39A C40A 108.2(7) . . ?
C41A C39A C42A 106.8(7) . . ?
C42A C39A C36A 108.9(6) . . ?
C42A C39A C40A 109.7(8) . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39A C42A H42D 109.5 . . ?
C39A C42A H42E 109.5 . . ?
C39A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C44A C43A C1A 125.4(5) . . ?
C44A C43A C48A 116.2(6) . . ?
C48A C43A C1A 117.9(5) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A C43A 121.2(6) . . ?
C45A C44A H44A 119.4 . . ?
C44A C45A H45A 118.3 . . ?
C44A C45A C46A 123.4(6) . . ?
C46A C45A H45A 118.3 . . ?
C45A C46A C47A 114.8(6) . . ?
C45A C46A C49A 121.9(6) . . ?
C47A C46A C49A 123.3(6) . . ?
C46A C47A H47A 118.7 . . ?
C48A C47A C46A 122.6(6) . . ?
C48A C47A H47A 118.7 . . ?
C43A C48A H48A 119.3 . . ?
C47A C48A C43A 121.5(5) . . ?
C47A C48A H48A 119.3 . . ?
C46A C49A C50A 112.0(7) . . ?
C51A C49A C46A 108.3(7) . . ?
C51A C49A C50A 108.4(8) . . ?
C51A C49A C52A 107.2(8) . . ?
C52A C49A C46A 113.1(6) . . ?
C52A C49A C50A 107.6(8) . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49A C51A H51D 109.5 . . ?
C49A C51A H51E 109.5 . . ?
C49A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49A C52A H52D 109.5 . . ?
C49A C52A H52E 109.5 . . ?
C49A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C54A C53A C20A 119.4(5) . . ?
C58A C53A C20A 123.8(5) . . ?
C58A C53A C54A 116.8(5) . . ?
C53A C54A H54A 119.6 . . ?
C55A C54A C53A 120.8(6) . . ?
C55A C54A H54A 119.6 . . ?
C54A C55A H55A 118.7 . . ?
C56A C55A C54A 122.6(5) . . ?
C56A C55A H55A 118.7 . . ?
C55A C56A C57A 116.7(5) . . ?
C55A C56A C59A 120.5(5) . . ?
C57A C56A C59A 122.8(6) . . ?
C56A C57A H57A 119.5 . . ?
C58A C57A C56A 121.0(6) . . ?
C58A C57A H57A 119.5 . . ?
C53A C58A H58A 118.9 . . ?
C57A C58A C53A 122.1(5) . . ?
C57A C58A H58A 118.9 . . ?
C56A C59A C62A 108.5(5) . . ?
C60A C59A C56A 108.3(6) . . ?
C60A C59A C62A 107.2(6) . . ?
C61A C59A C56A 112.2(6) . . ?
C61A C59A C60A 110.2(6) . . ?
C61A C59A C62A 110.3(7) . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C59A C62A H62D 109.5 . . ?
C59A C62A H62E 109.5 . . ?
C59A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C64A C63A C19A 120.5(5) . . ?
C68A C63A C19A 121.6(5) . . ?
C68A C63A C64A 117.8(6) . . ?
C63A C64A H64A 119.6 . . ?
C65A C64A C63A 120.7(5) . . ?
C65A C64A H64A 119.6 . . ?
C64A C65A H65A 119.3 . . ?
C64A C65A C66A 121.5(5) . . ?
C66A C65A H65A 119.3 . . ?
C65A C66A C69A 119.5(5) . . ?
C67A C66A C65A 117.2(6) . . ?
C67A C66A C69A 123.3(5) . . ?
C66A C67A H67A 119.1 . . ?
C66A C67A C68A 121.9(5) . . ?
C68A C67A H67A 119.1 . . ?
C63A C68A C67A 120.8(5) . . ?
C63A C68A H68A 119.6 . . ?
C67A C68A H68A 119.6 . . ?
C66A C69A C71B 108.1(12) . . ?
C70A C69A C66A 108.0(9) . . ?
C70A C69A C71A 117.9(14) . . ?
C71A C69A C66A 105.1(8) . . ?
C72A C69A C66A 112.1(7) . . ?
C72A C69A C70A 107.2(11) . . ?
C72A C69A C71A 106.7(12) . . ?
C70B C69A C66A 116.3(9) . . ?
C70B C69A C71B 96.8(18) . . ?
C70B C69A C72B 112.6(17) . . ?
C72B C69A C66A 107.1(15) . . ?
C72B C69A C71B 116(2) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71D 109.5 . . ?
C69A C71A H71E 109.5 . . ?
C69A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C72A H72D 109.5 . . ?
C69A C72A H72E 109.5 . . ?
C69A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C69A C71B H71G 109.5 . . ?
C69A C71B H71H 109.5 . . ?
C69A C71B H71I 109.5 . . ?
H71G C71B H71H 109.5 . . ?
H71G C71B H71I 109.5 . . ?
H71H C71B H71I 109.5 . . ?
C69A C70B H70G 109.5 . . ?
C69A C70B H70H 109.5 . . ?
C69A C70B H70I 109.5 . . ?
H70G C70B H70H 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C69A C72B H72G 109.5 . . ?
C69A C72B H72H 109.5 . . ?
C69A C72B H72I 109.5 . . ?
H72G C72B H72H 109.5 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 109.5 . . ?
C69 C2 H2A 109.5 . . ?
C69 C2 H2B 109.5 . . ?
C69 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C69 C76 H76A 109.5 . . ?
C69 C76 H76B 109.5 . . ?
C69 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C69 C77 H77A 109.5 . . ?
C69 C77 H77B 109.5 . . ?
C69 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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 C80 C3 C4 -162.7(6) . . . . ?
C1 C80 C3 C23 2.3(6) . . . . ?
C1 C80 C33 C34 -114.2(7) . . . . ?
C1 C80 C33 C38 67.9(8) . . . . ?
C1 C22 C23 C3 15.4(6) . . . . ?
C1 C22 C23 C24 174.9(5) . . . . ?
C1 C43 C44 C45 170.7(6) . . . . ?
C1 C43 C48 C47 -172.3(5) . . . . ?
C80 C1 C22 C21 144.3(6) . . . . ?
C80 C1 C22 C23 -13.5(5) . . . . ?
C80 C1 C43 C44 -27.0(9) . . . . ?
C80 C1 C43 C48 144.5(6) . . . . ?
C80 C3 C4 C5 -1.3(11) . . . . ?
C80 C3 C4 C26 167.1(6) . . . . ?
C80 C3 C23 C22 -11.1(6) . . . . ?
C80 C3 C23 C24 -171.0(5) . . . . ?
C80 C33 C34 C35 -179.8(6) . . . . ?
C80 C33 C38 C37 -179.6(6) . . . . ?
C3 C80 C33 C34 69.5(8) . . . . ?
C3 C80 C33 C38 -108.4(7) . . . . ?
C3 C4 C5 C6 163.0(6) . . . . ?
C3 C4 C26 C8 -155.8(6) . . . . ?
C3 C4 C26 C25 1.5(8) . . . . ?
C3 C23 C24 C25 -2.6(8) . . . . ?
C3 C23 C24 C30 151.4(5) . . . . ?
C4 C3 C23 C22 156.6(5) . . . . ?
C4 C3 C23 C24 -3.3(8) . . . . ?
C4 C5 C6 C7 -4.7(11) . . . . ?
C5 C4 C26 C8 14.2(8) . . . . ?
C5 C4 C26 C25 171.5(6) . . . . ?
C5 C6 C7 C8 7.3(11) . . . . ?
C6 C7 C8 C9 -159.9(7) . . . . ?
C6 C7 C8 C26 0.9(9) . . . . ?
C7 C8 C9 C10 14.9(13) . . . . ?
C7 C8 C9 C27 168.9(7) . . . . ?
C7 C8 C26 C4 -12.1(9) . . . . ?
C7 C8 C26 C25 -171.5(6) . . . . ?
C8 C9 C10 C11 142.8(8) . . . . ?
C8 C9 C27 C25 -5.0(7) . . . . ?
C8 C9 C27 C28 -151.7(6) . . . . ?
C9 C8 C26 C4 153.6(6) . . . . ?
C9 C8 C26 C25 -5.8(7) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C9 C27 C28 C12 0.2(9) . . . . ?
C9 C27 C28 C29 144.1(6) . . . . ?
C10 C9 C27 C25 155.1(6) . . . . ?
C10 C9 C27 C28 8.4(8) . . . . ?
C10 C11 C12 C13 -144.6(7) . . . . ?
C10 C11 C12 C28 6.8(9) . . . . ?
C11 C12 C13 C14 -13.6(12) . . . . ?
C11 C12 C13 C32 147.6(7) . . . . ?
C11 C12 C28 C27 -7.9(8) . . . . ?
C11 C12 C28 C29 -154.6(5) . . . . ?
C12 C13 C14 C15 159.5(6) . . . . ?
C12 C13 C32 C17 -153.9(5) . . . . ?
C12 C13 C32 C29 5.6(6) . . . . ?
C12 C28 C29 C30 145.4(5) . . . . ?
C12 C28 C29 C32 -1.4(6) . . . . ?
C13 C12 C28 C27 151.4(5) . . . . ?
C13 C12 C28 C29 4.7(6) . . . . ?
C13 C14 C15 C16 -5.0(9) . . . . ?
C14 C13 C32 C17 10.5(8) . . . . ?
C14 C13 C32 C29 170.1(5) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 -156.3(6) . . . . ?
C15 C16 C17 C32 9.3(7) . . . . ?
C16 C17 C18 C19 8.9(9) . . . . ?
C16 C17 C18 C31 161.7(5) . . . . ?
C16 C17 C32 C13 -14.9(8) . . . . ?
C16 C17 C32 C29 -171.5(5) . . . . ?
C17 C18 C19 C20 152.7(5) . . . . ?
C17 C18 C19 C63 -23.6(8) . . . . ?
C17 C18 C31 C21 -153.7(5) . . . . ?
C17 C18 C31 C30 7.0(7) . . . . ?
C18 C17 C32 C13 152.8(5) . . . . ?
C18 C17 C32 C29 -3.8(8) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C18 C19 C20 C53 -171.9(5) . . . . ?
C18 C19 C63 C64 119.2(6) . . . . ?
C18 C19 C63 C68 -58.0(8) . . . . ?
C19 C18 C31 C21 4.7(6) . . . . ?
C19 C18 C31 C30 165.4(5) . . . . ?
C19 C20 C21 C22 -161.3(6) . . . . ?
C19 C20 C21 C31 2.9(6) . . . . ?
C19 C20 C53 C54 110.4(6) . . . . ?
C19 C20 C53 C58 -70.3(8) . . . . ?
C19 C63 C64 C65 -177.6(6) . . . . ?
C19 C63 C68 C67 177.3(6) . . . . ?
C20 C19 C63 C64 -56.4(8) . . . . ?
C20 C19 C63 C68 126.3(6) . . . . ?
C20 C21 C22 C1 -3.4(10) . . . . ?
C20 C21 C22 C23 152.8(6) . . . . ?
C20 C21 C31 C18 -4.7(6) . . . . ?
C20 C21 C31 C30 -165.7(5) . . . . ?
C20 C53 C54 C55 179.3(5) . . . . ?
C20 C53 C58 C57 -178.6(6) . . . . ?
C21 C20 C53 C54 -59.8(8) . . . . ?
C21 C20 C53 C58 119.5(6) . . . . ?
C21 C22 C23 C3 -147.2(5) . . . . ?
C21 C22 C23 C24 12.2(7) . . . . ?
C22 C1 C80 C3 7.1(6) . . . . ?
C22 C1 C80 C33 -169.5(5) . . . . ?
C22 C1 C43 C44 171.9(5) . . . . ?
C22 C1 C43 C48 -16.6(8) . . . . ?
C22 C21 C31 C18 162.4(5) . . . . ?
C22 C21 C31 C30 1.3(8) . . . . ?
C22 C23 C24 C25 -159.3(5) . . . . ?
C22 C23 C24 C30 -5.4(8) . . . . ?
C23 C3 C4 C5 -164.7(6) . . . . ?
C23 C3 C4 C26 3.7(7) . . . . ?
C23 C24 C25 C26 8.0(8) . . . . ?
C23 C24 C25 C27 152.7(5) . . . . ?
C23 C24 C30 C29 -154.4(5) . . . . ?
C23 C24 C30 C31 -3.7(7) . . . . ?
C24 C25 C26 C4 -7.6(9) . . . . ?
C24 C25 C26 C8 152.5(6) . . . . ?
C24 C25 C27 C9 -147.4(6) . . . . ?
C24 C25 C27 C28 1.4(8) . . . . ?
C24 C30 C31 C18 -152.7(5) . . . . ?
C24 C30 C31 C21 5.8(8) . . . . ?
C25 C24 C30 C29 -0.8(7) . . . . ?
C25 C24 C30 C31 149.8(5) . . . . ?
C25 C27 C28 C12 -144.1(6) . . . . ?
C25 C27 C28 C29 -0.2(8) . . . . ?
C26 C4 C5 C6 -5.6(9) . . . . ?
C26 C8 C9 C10 -147.5(7) . . . . ?
C26 C8 C9 C27 6.5(6) . . . . ?
C26 C25 C27 C9 1.7(7) . . . . ?
C26 C25 C27 C28 150.5(5) . . . . ?
C27 C9 C10 C11 -9.5(9) . . . . ?
C27 C25 C26 C4 -157.3(5) . . . . ?
C27 C25 C26 C8 2.8(7) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
C27 C28 C29 C32 -148.4(5) . . . . ?
C28 C12 C13 C14 -167.4(6) . . . . ?
C28 C12 C13 C32 -6.3(6) . . . . ?
C28 C29 C30 C24 2.1(7) . . . . ?
C28 C29 C30 C31 -148.8(5) . . . . ?
C28 C29 C32 C13 -2.8(6) . . . . ?
C28 C29 C32 C17 156.8(5) . . . . ?
C29 C30 C31 C18 -2.2(7) . . . . ?
C29 C30 C31 C21 156.2(5) . . . . ?
C30 C24 C25 C26 -145.7(5) . . . . ?
C30 C24 C25 C27 -0.9(8) . . . . ?
C30 C29 C32 C13 -151.0(5) . . . . ?
C30 C29 C32 C17 8.6(8) . . . . ?
C31 C18 C19 C20 -2.8(6) . . . . ?
C31 C18 C19 C63 -179.1(5) . . . . ?
C31 C21 C22 C1 -165.9(5) . . . . ?
C31 C21 C22 C23 -9.7(7) . . . . ?
C32 C13 C14 C15 -0.2(8) . . . . ?
C32 C17 C18 C19 -156.7(5) . . . . ?
C32 C17 C18 C31 -3.9(7) . . . . ?
C32 C29 C30 C24 145.5(5) . . . . ?
C32 C29 C30 C31 -5.4(7) . . . . ?
C33 C80 C3 C4 14.0(9) . . . . ?
C33 C80 C3 C23 179.1(5) . . . . ?
C33 C34 C35 C36 -0.4(10) . . . . ?
C34 C33 C38 C37 2.4(10) . . . . ?
C34 C35 C36 C37 2.3(9) . . . . ?
C34 C35 C36 C39 -177.7(6) . . . . ?
C35 C36 C37 C38 -1.8(9) . . . . ?
C35 C36 C39 C40 65.4(8) . . . . ?
C35 C36 C39 C41 -174.8(6) . . . . ?
C35 C36 C39 C42 -57.1(8) . . . . ?
C36 C37 C38 C33 -0.6(10) . . . . ?
C37 C36 C39 C40 -114.6(7) . . . . ?
C37 C36 C39 C41 5.2(9) . . . . ?
C37 C36 C39 C42 123.0(7) . . . . ?
C38 C33 C34 C35 -1.9(9) . . . . ?
C39 C36 C37 C38 178.2(6) . . . . ?
C43 C1 C80 C3 -156.5(5) . . . . ?
C43 C1 C80 C33 26.9(9) . . . . ?
C43 C1 C22 C21 -51.0(8) . . . . ?
C43 C1 C22 C23 151.2(5) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C44 C43 C48 C47 0.1(8) . . . . ?
C44 C45 C46 C47 2.0(9) . . . . ?
C44 C45 C46 C49 -176.5(6) . . . . ?
C45 C46 C47 C48 -3.1(9) . . . . ?
C45 C46 C49 C50 119.0(7) . . . . ?
C45 C46 C49 C51 -6.3(10) . . . . ?
C45 C46 C49 C52 -124.5(7) . . . . ?
C46 C47 C48 C43 2.1(9) . . . . ?
C47 C46 C49 C50 -59.4(9) . . . . ?
C47 C46 C49 C51 175.3(7) . . . . ?
C47 C46 C49 C52 57.1(8) . . . . ?
C48 C43 C44 C45 -1.1(8) . . . . ?
C49 C46 C47 C48 175.5(6) . . . . ?
C53 C20 C21 C22 10.1(9) . . . . ?
C53 C20 C21 C31 174.4(5) . . . . ?
C53 C54 C55 C56 -0.8(9) . . . . ?
C54 C53 C58 C57 0.7(9) . . . . ?
C54 C55 C56 C57 0.9(9) . . . . ?
C54 C55 C56 C59 -178.7(6) . . . . ?
C55 C56 C57 C58 -0.3(9) . . . . ?
C55 C56 C59 C60 60.3(8) . . . . ?
C55 C56 C59 C61 -179.9(6) . . . . ?
C55 C56 C59 C62 -58.5(8) . . . . ?
C56 C57 C58 C53 -0.6(10) . . . . ?
C57 C56 C59 C60 -119.3(7) . . . . ?
C57 C56 C59 C61 0.4(8) . . . . ?
C57 C56 C59 C62 121.9(7) . . . . ?
C58 C53 C54 C55 0.0(9) . . . . ?
C59 C56 C57 C58 179.4(6) . . . . ?
C63 C19 C20 C21 176.1(5) . . . . ?
C63 C19 C20 C53 4.4(8) . . . . ?
C63 C64 C65 C66 1.1(11) . . . . ?
C64 C63 C68 C67 -0.1(9) . . . . ?
C64 C65 C66 C67 -1.6(10) . . . . ?
C64 C65 C66 C69 178.8(6) . . . . ?
C65 C66 C67 C68 1.2(10) . . . . ?
C65 C66 C69 C70 108.3(9) . . . . ?
C65 C66 C69 C71 -10.7(10) . . . . ?
C65 C66 C69 C72 -131.9(8) . . . . ?
C65 C66 C69 C2 177.8(15) . . . . ?
C65 C66 C69 C76 -85(2) . . . . ?
C65 C66 C69 C77 33(3) . . . . ?
C66 C67 C68 C63 -0.5(10) . . . . ?
C67 C66 C69 C70 -71.3(9) . . . . ?
C67 C66 C69 C71 169.7(8) . . . . ?
C67 C66 C69 C72 48.5(10) . . . . ?
C67 C66 C69 C2 -1.9(16) . . . . ?
C67 C66 C69 C76 95(2) . . . . ?
C67 C66 C69 C77 -147(3) . . . . ?
C68 C63 C64 C65 -0.2(10) . . . . ?
C69 C66 C67 C68 -179.1(6) . . . . ?
C1A C2A C3A C4A -162.9(6) . . . . ?
C1A C2A C3A C23A 1.2(7) . . . . ?
C1A C2A C33A C34A -113.5(7) . . . . ?
C1A C2A C33A C38A 68.3(8) . . . . ?
C1A C22A C23A C3A 15.8(6) . . . . ?
C1A C22A C23A C24A 176.6(5) . . . . ?
C1A C43A C44A C45A 168.9(6) . . . . ?
C1A C43A C48A C47A -168.2(6) . . . . ?
C2A C1A C22A C21A 146.6(6) . . . . ?
C2A C1A C22A C23A -14.5(5) . . . . ?
C2A C1A C43A C44A -27.2(10) . . . . ?
C2A C1A C43A C48A 145.1(6) . . . . ?
C2A C3A C4A C5A -0.6(12) . . . . ?
C2A C3A C4A C26A 168.2(6) . . . . ?
C2A C3A C23A C22A -10.9(6) . . . . ?
C2A C3A C23A C24A -171.8(5) . . . . ?
C2A C33A C34A C35A -179.8(6) . . . . ?
C2A C33A C38A C37A 179.8(6) . . . . ?
C3A C2A C33A C34A 66.4(8) . . . . ?
C3A C2A C33A C38A -111.8(7) . . . . ?
C3A C4A C5A C6A 162.4(7) . . . . ?
C3A C4A C26A C8A -156.0(6) . . . . ?
C3A C4A C26A C25A 0.5(9) . . . . ?
C3A C23A C24A C25A -1.4(9) . . . . ?
C3A C23A C24A C30A 150.7(6) . . . . ?
C4A C3A C23A C22A 155.6(5) . . . . ?
C4A C3A C23A C24A -5.2(9) . . . . ?
C4A C5A C6A C7A -4.0(12) . . . . ?
C5A C4A C26A C8A 14.6(9) . . . . ?
C5A C4A C26A C25A 171.0(6) . . . . ?
C5A C6A C7A C8A 7.1(12) . . . . ?
C6A C7A C8A C9A -161.4(8) . . . . ?
C6A C7A C8A C26A 0.7(11) . . . . ?
C7A C8A C9A C10A 15.8(14) . . . . ?
C7A C8A C9A C27A 167.4(8) . . . . ?
C7A C8A C26A C4A -12.0(10) . . . . ?
C7A C8A C26A C25A -171.3(6) . . . . ?
C8A C9A C10A C11A 141.7(8) . . . . ?
C8A C9A C27A C25A -2.2(7) . . . . ?
C8A C9A C27A C28A -150.7(6) . . . . ?
C9A C8A C26A C4A 154.9(6) . . . . ?
C9A C8A C26A C25A -4.4(7) . . . . ?
C9A C10A C11A C12A 0.7(11) . . . . ?
C9A C27A C28A C12A 0.2(9) . . . . ?
C9A C27A C28A C29A 144.9(6) . . . . ?
C10A C9A C27A C25A 156.6(6) . . . . ?
C10A C9A C27A C28A 8.1(9) . . . . ?
C10A C11A C12A C13A -143.9(7) . . . . ?
C10A C11A C12A C28A 8.0(10) . . . . ?
C11A C12A C13A C14A -11.9(12) . . . . ?
C11A C12A C13A C32A 149.1(7) . . . . ?
C11A C12A C28A C27A -8.5(9) . . . . ?
C11A C12A C28A C29A -156.0(6) . . . . ?
C12A C13A C14A C15A 158.4(6) . . . . ?
C12A C13A C32A C17A -154.4(5) . . . . ?
C12A C13A C32A C29A 5.2(6) . . . . ?
C12A C28A C29A C30A 146.9(6) . . . . ?
C12A C28A C29A C32A 0.0(6) . . . . ?
C13A C12A C28A C27A 150.6(6) . . . . ?
C13A C12A C28A C29A 3.1(6) . . . . ?
C13A C14A C15A C16A -5.4(9) . . . . ?
C14A C13A C32A C17A 10.2(9) . . . . ?
C14A C13A C32A C29A 169.8(5) . . . . ?
C14A C15A C16A C17A 2.4(9) . . . . ?
C15A C16A C17A C18A -157.6(5) . . . . ?
C15A C16A C17A C32A 6.1(7) . . . . ?
C16A C17A C18A C19A 5.7(9) . . . . ?
C16A C17A C18A C31A 160.9(5) . . . . ?
C16A C17A C32A C13A -12.6(8) . . . . ?
C16A C17A C32A C29A -170.1(5) . . . . ?
C17A C18A C19A C20A 153.1(6) . . . . ?
C17A C18A C19A C63A -21.5(9) . . . . ?
C17A C18A C31A C21A -155.7(4) . . . . ?
C17A C18A C31A C30A 4.4(7) . . . . ?
C18A C17A C32A C13A 153.0(5) . . . . ?
C18A C17A C32A C29A -4.5(7) . . . . ?
C18A C19A C20A C21A 1.9(6) . . . . ?
C18A C19A C20A C53A -173.6(5) . . . . ?
C18A C19A C63A C64A 121.0(6) . . . . ?
C18A C19A C63A C68A -57.7(8) . . . . ?
C19A C18A C31A C21A 5.3(6) . . . . ?
C19A C18A C31A C30A 165.5(5) . . . . ?
C19A C20A C21A C22A -157.9(6) . . . . ?
C19A C20A C21A C31A 1.2(5) . . . . ?
C19A C20A C53A C54A 108.1(7) . . . . ?
C19A C20A C53A C58A -70.5(8) . . . . ?
C19A C63A C64A C65A -177.0(6) . . . . ?
C19A C63A C68A C67A 177.4(6) . . . . ?
C20A C19A C63A C64A -52.9(8) . . . . ?
C20A C19A C63A C68A 128.4(6) . . . . ?
C20A C21A C22A C1A -9.6(10) . . . . ?
C20A C21A C22A C23A 149.7(6) . . . . ?
C20A C21A C31A C18A -4.2(5) . . . . ?
C20A C21A C31A C30A -164.4(5) . . . . ?
C20A C53A C54A C55A -179.2(6) . . . . ?
C20A C53A C58A C57A 179.6(6) . . . . ?
C21A C20A C53A C54A -66.8(7) . . . . ?
C21A C20A C53A C58A 114.6(7) . . . . ?
C21A C22A C23A C3A -149.2(5) . . . . ?
C21A C22A C23A C24A 11.7(7) . . . . ?
C22A C1A C2A C3A 8.4(6) . . . . ?
C22A C1A C2A C33A -171.7(5) . . . . ?
C22A C1A C43A C44A 171.9(6) . . . . ?
C22A C1A C43A C48A -15.9(9) . . . . ?
C22A C21A C31A C18A 159.1(5) . . . . ?
C22A C21A C31A C30A -1.2(7) . . . . ?
C22A C23A C24A C25A -159.4(5) . . . . ?
C22A C23A C24A C30A -7.4(8) . . . . ?
C23A C3A C4A C5A -163.2(7) . . . . ?
C23A C3A C4A C26A 5.5(8) . . . . ?
C23A C24A C25A C26A 7.5(9) . . . . ?
C23A C24A C25A C27A 152.0(6) . . . . ?
C23A C24A C30A C29A -153.6(5) . . . . ?
C23A C24A C30A C31A -1.3(7) . . . . ?
C24A C25A C26A C4A -7.2(10) . . . . ?
C24A C25A C26A C8A 152.1(6) . . . . ?
C24A C25A C27A C9A -148.8(6) . . . . ?
C24A C25A C27A C28A 1.6(9) . . . . ?
C24A C30A C31A C18A -152.4(5) . . . . ?
C24A C30A C31A C21A 5.5(7) . . . . ?
C25A C24A C30A C29A -1.8(8) . . . . ?
C25A C24A C30A C31A 150.6(5) . . . . ?
C25A C27A C28A C12A -145.7(6) . . . . ?
C25A C27A C28A C29A -0.9(9) . . . . ?
C26A C4A C5A C6A -6.4(10) . . . . ?
C26A C8A C9A C10A -147.6(7) . . . . ?
C26A C8A C9A C27A 4.0(7) . . . . ?
C26A C25A C27A C9A -0.5(7) . . . . ?
C26A C25A C27A C28A 149.9(6) . . . . ?
C27A C9A C10A C11A -8.5(9) . . . . ?
C27A C25A C26A C4A -156.1(6) . . . . ?
C27A C25A C26A C8A 3.1(7) . . . . ?
C27A C28A C29A C30A -1.1(8) . . . . ?
C27A C28A C29A C32A -148.0(5) . . . . ?
C28A C12A C13A C14A -166.0(7) . . . . ?
C28A C12A C13A C32A -5.0(6) . . . . ?
C28A C29A C30A C24A 2.5(8) . . . . ?
C28A C29A C30A C31A -149.8(5) . . . . ?
C28A C29A C32A C13A -3.5(6) . . . . ?
C28A C29A C32A C17A 156.9(5) . . . . ?
C29A C30A C31A C18A 0.4(7) . . . . ?
C29A C30A C31A C21A 158.3(5) . . . . ?
C30A C24A C25A C26A -144.8(6) . . . . ?
C30A C24A C25A C27A -0.3(8) . . . . ?
C30A C29A C32A C13A -150.8(5) . . . . ?
C30A C29A C32A C17A 9.6(8) . . . . ?
C31A C18A C19A C20A -4.5(6) . . . . ?
C31A C18A C19A C63A -179.2(5) . . . . ?
C31A C21A C22A C1A -166.3(5) . . . . ?
C31A C21A C22A C23A -7.0(7) . . . . ?
C32A C13A C14A C15A -0.8(9) . . . . ?
C32A C17A C18A C19A -157.6(5) . . . . ?
C32A C17A C18A C31A -2.3(7) . . . . ?
C32A C29A C30A C24A 145.0(5) . . . . ?
C32A C29A C30A C31A -7.3(7) . . . . ?
C33A C2A C3A C4A 17.2(10) . . . . ?
C33A C2A C3A C23A -178.7(5) . . . . ?
C33A C34A C35A C36A 0.3(10) . . . . ?
C34A C33A C38A C37A 1.5(10) . . . . ?
C34A C35A C36A C37A 1.0(10) . . . . ?
C34A C35A C36A C39A -177.7(6) . . . . ?
C35A C36A C37A C38A -1.0(10) . . . . ?
C35A C36A C39A C40A 62.3(9) . . . . ?
C35A C36A C39A C41A -176.6(7) . . . . ?
C35A C36A C39A C42A -58.0(9) . . . . ?
C36A C37A C38A C33A -0.2(11) . . . . ?
C37A C36A C39A C40A -116.4(8) . . . . ?
C37A C36A C39A C41A 4.7(10) . . . . ?
C37A C36A C39A C42A 123.3(8) . . . . ?
C38A C33A C34A C35A -1.5(9) . . . . ?
C39A C36A C37A C38A 177.7(6) . . . . ?
C43A C1A C2A C3A -155.3(6) . . . . ?
C43A C1A C2A C33A 24.6(9) . . . . ?
C43A C1A C22A C21A -48.7(9) . . . . ?
C43A C1A C22A C23A 150.1(5) . . . . ?
C43A C44A C45A C46A -2.1(11) . . . . ?
C44A C43A C48A C47A 4.8(10) . . . . ?
C44A C45A C46A C47A 6.2(10) . . . . ?
C44A C45A C46A C49A -175.0(7) . . . . ?
C45A C46A C47A C48A -4.8(10) . . . . ?
C45A C46A C49A C50A 176.1(8) . . . . ?
C45A C46A C49A C51A 56.5(9) . . . . ?
C45A C46A C49A C52A -62.2(10) . . . . ?
C46A C47A C48A C43A -0.6(11) . . . . ?
C47A C46A C49A C50A -5.2(11) . . . . ?
C47A C46A C49A C51A -124.8(8) . . . . ?
C47A C46A C49A C52A 116.5(9) . . . . ?
C48A C43A C44A C45A -3.5(10) . . . . ?
C49A C46A C47A C48A 176.4(6) . . . . ?
C53A C20A C21A C22A 17.7(9) . . . . ?
C53A C20A C21A C31A 176.8(5) . . . . ?
C53A C54A C55A C56A -1.0(11) . . . . ?
C54A C53A C58A C57A 1.0(10) . . . . ?
C54A C55A C56A C57A 1.8(10) . . . . ?
C54A C55A C56A C59A -178.3(6) . . . . ?
C55A C56A C57A C58A -1.2(11) . . . . ?
C55A C56A C59A C60A 54.4(8) . . . . ?
C55A C56A C59A C61A 176.2(7) . . . . ?
C55A C56A C59A C62A -61.7(9) . . . . ?
C56A C57A C58A C53A -0.1(11) . . . . ?
C57A C56A C59A C60A -125.7(8) . . . . ?
C57A C56A C59A C61A -3.9(10) . . . . ?
C57A C56A C59A C62A 118.3(8) . . . . ?
C58A C53A C54A C55A -0.4(9) . . . . ?
C59A C56A C57A C58A 178.9(7) . . . . ?
C63A C19A C20A C21A 176.5(5) . . . . ?
C63A C19A C20A C53A 0.9(8) . . . . ?
C63A C64A C65A C66A -0.1(11) . . . . ?
C64A C63A C68A C67A -1.4(9) . . . . ?
C64A C65A C66A C67A -1.8(10) . . . . ?
C64A C65A C66A C69A 178.8(6) . . . . ?
C65A C66A C67A C68A 2.2(9) . . . . ?
C65A C66A C69A C70A 53.5(13) . . . . ?
C65A C66A C69A C71A -73.1(12) . . . . ?
C65A C66A C69A C72A 171.3(9) . . . . ?
C65A C66A C69A C71B -117.2(18) . . . . ?
C65A C66A C69A C70B -9.7(15) . . . . ?
C65A C66A C69A C72B 117.2(16) . . . . ?
C66A C67A C68A C63A -0.6(10) . . . . ?
C67A C66A C69A C70A -125.8(12) . . . . ?
C67A C66A C69A C71A 107.6(12) . . . . ?
C67A C66A C69A C72A -8.0(11) . . . . ?
C67A C66A C69A C71B 63.5(18) . . . . ?
C67A C66A C69A C70B 170.9(14) . . . . ?
C67A C66A C69A C72B -62.2(16) . . . . ?
C68A C63A C64A C65A 1.7(10) . . . . ?
C69A C66A C67A C68A -178.5(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.076 0.302 0.222 357 117 ' '
2 -0.076 0.698 0.778 357 116 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.217
_oxdiff_exptl_absorpt_empirical_full_min 0.442
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7903
2 0.2097

####################################################################### 
# 
# 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_zrh2_max_reject
_database_code_depnum_ccdc_archive 'CCDC 2208032'
loop_
_audit_author_name
_audit_author_address
DYX
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H54, 1.815(C7 H8)'
_chemical_formula_sum            'C84.70 H68.52'
_chemical_formula_weight         1086.34
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.53234(11)
_cell_length_b                   17.84770(19)
_cell_length_c                   30.0310(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5252(9)
_cell_angle_gamma                90
_cell_volume                     6178.96(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35107
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      65.653
_cell_measurement_theta_min      3.83
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2307
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72668
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        63.023
_diffrn_reflns_theta_max         63.023
_diffrn_reflns_theta_min         3.848
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8842
_reflns_number_total             9972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         9972
_refine_ls_number_restraints     732
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+0.9974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C3B'-C2B' = C4B'-C3B' = C5B'-C4B' = C6B'-C5B' = C6B'-C1B' = C2B'-C1B'
 1.39 with sigma of 0.01
 C6B-C1B = C6B-C5B = C5B-C4B = C4B-C3B = C3B-C2B = C2B-C1B
 1.39 with sigma of 0.01
2. Restrained planarity
 C1A', C2A', C3A', C4A', C5A', C6A', C7A'
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.01
 C1B', C2B', C3B', C4B', C5B', C6B', C7B'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C1A'
\\sim C2A' \\sim C3A' \\sim C4A' \\sim C5A' \\sim C6A' \\sim C7A': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C1B'
\\sim C2B' \\sim C3B' \\sim C4B' \\sim C5B' \\sim C6B' \\sim C7B': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A', C2A', C3A', C4A', C5A', C6A', C7A'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B', C2B', C3B', C4B', C5B', C6B', C7B'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C1A', C2A', C3A', C4A', C5A', C6A', C7A'} sigma for 1-2: 0.01, 1-3: 0.04
{C1B, C2B, C3B, C4B, C5B, C6B, C7B} sigma for 1-2: 0.01, 1-3: 0.04
{C1B', C2B', C3B', C4B', C5B', C6B', C7B'} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C1A, C2A, C3A, C4A, C5A, C6A, C7A}
6. Others
 Sof(C1A')=Sof(C2A')=Sof(H2A')=Sof(C3A')=Sof(H3A')=Sof(C4A')=Sof(H4A')=
 Sof(C5A')=Sof(H5A')=Sof(C6A')=Sof(H6A')=Sof(C7A')=Sof(H7AD)=Sof(H7AE)=
 Sof(H7AF)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=
 Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=FVAR(2)
 Sof(C1B')=Sof(C2B')=Sof(H2B')=Sof(C3B')=Sof(H3B')=Sof(C4B')=Sof(H4B')=
 Sof(C5B')=Sof(H5B')=Sof(C6B')=Sof(H6B')=Sof(C7B')=Sof(H7BD)=Sof(H7BE)=
 Sof(H7BF)=FVAR(3)
7.a Me refined with riding coordinates:
 C7A'(H7AD,H7AE,H7AF), C7B'(H7BD,H7BE,H7BF)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17),
 C23(H23), C24(H24), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C40(H40),
  C43(H43), C45(H45), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C2A'(H2A'), C3A'(H3A'), C4A'(H4A'), C5A'(H5A'), C6A'(H6A'), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C6B(H6B), C2B'(H2B'), C3B'(H3B'), C4B'(H4B'), C5B'(H5B'),
 C6B'(H6B')
7.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.66021(12) 0.44761(9) 0.39267(5) 0.0402(3) Uani 1 1 d . . . . .
C2 C 0.66815(14) 0.44232(9) 0.43873(5) 0.0456(4) Uani 1 1 d . . . . .
H2 H 0.652297 0.485084 0.455187 0.055 Uiso 1 1 calc R U . . .
C3 C 0.69840(15) 0.37698(10) 0.46221(6) 0.0486(4) Uani 1 1 d . . . . .
C4 C 0.73366(14) 0.31743(9) 0.43701(6) 0.0473(4) Uani 1 1 d . . . . .
H4 H 0.763608 0.275182 0.451329 0.057 Uiso 1 1 calc R U . . .
C5 C 0.72594(13) 0.31832(9) 0.39040(5) 0.0425(4) Uani 1 1 d . . . . .
C6 C 0.76862(13) 0.25494(9) 0.36519(6) 0.0437(4) Uani 1 1 d . . . . .
C7 C 0.85271(15) 0.20507(9) 0.38300(6) 0.0510(4) Uani 1 1 d . . . . .
H7 H 0.880470 0.212688 0.412006 0.061 Uiso 1 1 calc R U . . .
C8 C 0.89531(15) 0.14577(10) 0.35932(6) 0.0532(4) Uani 1 1 d . . . . .
C9 C 0.85227(15) 0.13562(9) 0.31548(6) 0.0513(4) Uani 1 1 d . . . . .
H9 H 0.879971 0.096010 0.298679 0.062 Uiso 1 1 calc R U . . .
C10 C 0.77070(14) 0.18258(9) 0.29698(6) 0.0465(4) Uani 1 1 d . . . . .
H10 H 0.744030 0.174481 0.267877 0.056 Uiso 1 1 calc R U . . .
C11 C 0.72647(13) 0.24313(9) 0.32142(5) 0.0425(4) Uani 1 1 d . . . . .
C12 C 0.64185(13) 0.29465(8) 0.30422(5) 0.0402(3) Uani 1 1 d . . . . .
C13 C 0.55352(13) 0.28238(9) 0.26885(5) 0.0405(3) Uani 1 1 d . . . . .
C14 C 0.49234(14) 0.21431(9) 0.25523(5) 0.0428(4) Uani 1 1 d . . . . .
C15 C 0.50748(15) 0.14008(9) 0.27170(6) 0.0464(4) Uani 1 1 d . . . . .
H15 H 0.576945 0.126865 0.286057 0.056 Uiso 1 1 calc R U . . .
C16 C 0.42103(15) 0.08779(9) 0.26668(6) 0.0500(4) Uani 1 1 d . . . . .
H16 H 0.435512 0.039354 0.276795 0.060 Uiso 1 1 calc R U . . .
C17 C 0.31052(15) 0.10362(9) 0.24686(6) 0.0500(4) Uani 1 1 d . . . . .
H17 H 0.252145 0.067661 0.246128 0.060 Uiso 1 1 calc R U . . .
C18 C 0.29230(14) 0.17307(9) 0.22890(5) 0.0461(4) Uani 1 1 d . . . . .
C19 C 0.38761(14) 0.22510(9) 0.23057(5) 0.0428(4) Uani 1 1 d . . . . .
C20 C 0.34770(14) 0.29642(9) 0.21819(5) 0.0421(4) Uani 1 1 d . . . . .
C21 C 0.22552(14) 0.29154(9) 0.20904(5) 0.0444(4) Uani 1 1 d . . . . .
C22 C 0.18541(14) 0.21806(9) 0.21727(5) 0.0469(4) Uani 1 1 d . . . . .
C23 C 0.06876(15) 0.21142(10) 0.22806(6) 0.0514(4) Uani 1 1 d . . . . .
H23 H 0.036584 0.163952 0.231014 0.062 Uiso 1 1 calc R U . . .
C24 C -0.00182(14) 0.27548(10) 0.23462(6) 0.0507(4) Uani 1 1 d . . . . .
H24 H -0.079069 0.269043 0.241896 0.061 Uiso 1 1 calc R U . . .
C25 C 0.04243(14) 0.34817(10) 0.23036(6) 0.0476(4) Uani 1 1 d . . . . .
C26 C 0.15658(14) 0.35359(9) 0.21553(5) 0.0444(4) Uani 1 1 d . . . . .
C27 C 0.21006(13) 0.42054(9) 0.23204(5) 0.0412(4) Uani 1 1 d . . . . .
C28 C 0.12863(13) 0.45992(9) 0.25651(5) 0.0421(4) Uani 1 1 d . . . . .
C29 C 0.02015(13) 0.42015(9) 0.25484(6) 0.0459(4) Uani 1 1 d . . . . .
C30 C -0.06557(14) 0.44459(10) 0.28213(6) 0.0500(4) Uani 1 1 d . . . . .
H30 H -0.138281 0.422019 0.281428 0.060 Uiso 1 1 calc R U . . .
C31 C -0.04061(14) 0.50500(10) 0.31136(6) 0.0489(4) Uani 1 1 d . . . . .
H31 H -0.100479 0.524298 0.328049 0.059 Uiso 1 1 calc R U . . .
C32 C 0.06816(13) 0.53674(9) 0.31635(6) 0.0454(4) Uani 1 1 d . . . . .
H32 H 0.081061 0.573549 0.337833 0.054 Uiso 1 1 calc R U . . .
C33 C 0.16049(13) 0.51396(8) 0.28915(5) 0.0410(3) Uani 1 1 d . . . . .
C34 C 0.28427(13) 0.52504(8) 0.29637(5) 0.0393(3) Uani 1 1 d . . . . .
C35 C 0.35903(13) 0.56962(8) 0.32749(5) 0.0384(3) Uani 1 1 d . . . . .
C36 C 0.34467(13) 0.64622(9) 0.33988(5) 0.0393(3) Uani 1 1 d . . . . .
C37 C 0.24190(13) 0.68742(9) 0.33089(5) 0.0434(4) Uani 1 1 d . . . . .
H37 H 0.177048 0.662697 0.319120 0.052 Uiso 1 1 calc R U . . .
C38 C 0.23548(14) 0.76240(9) 0.33905(6) 0.0459(4) Uani 1 1 d . . . . .
H38 H 0.165569 0.787278 0.333840 0.055 Uiso 1 1 calc R U . . .
C39 C 0.33230(13) 0.80292(9) 0.35516(5) 0.0436(4) Uani 1 1 d . . . . .
C40 C 0.43342(13) 0.76362(9) 0.36330(5) 0.0425(4) Uani 1 1 d . . . . .
H40 H 0.498485 0.789783 0.373634 0.051 Uiso 1 1 calc R U . . .
C41 C 0.44317(13) 0.68570(8) 0.35675(5) 0.0388(3) Uani 1 1 d . . . . .
C42 C 0.55045(13) 0.64576(8) 0.36699(5) 0.0387(3) Uani 1 1 d . . . . .
C43 C 0.64674(13) 0.68427(9) 0.38561(5) 0.0417(4) Uani 1 1 d . . . . .
H43 H 0.641928 0.735894 0.389339 0.050 Uiso 1 1 calc R U . . .
C44 C 0.74746(13) 0.64829(9) 0.39845(5) 0.0420(4) Uani 1 1 d . . . . .
C45 C 0.74792(13) 0.56991(9) 0.39507(5) 0.0415(4) Uani 1 1 d . . . . .
H45 H 0.813885 0.544368 0.405088 0.050 Uiso 1 1 calc R U . . .
C46 C 0.65588(13) 0.52823(9) 0.37769(5) 0.0389(3) Uani 1 1 d . . . . .
C47 C 0.55810(12) 0.56715(8) 0.35938(5) 0.0373(3) Uani 1 1 d . . . . .
C48 C 0.46440(12) 0.53279(8) 0.33418(5) 0.0378(3) Uani 1 1 d . . . . .
C49 C 0.46871(12) 0.46836(8) 0.30340(5) 0.0380(3) Uani 1 1 d . . . . .
C50 C 0.36076(13) 0.47465(8) 0.27718(5) 0.0388(3) Uani 1 1 d . . . . .
C51 C 0.32706(13) 0.42366(9) 0.24371(5) 0.0397(3) Uani 1 1 d . . . . .
C52 C 0.39884(13) 0.36066(9) 0.23588(5) 0.0404(3) Uani 1 1 d . . . . .
C53 C 0.50059(13) 0.35201(8) 0.26214(5) 0.0395(3) Uani 1 1 d . . . . .
C54 C 0.53743(13) 0.40594(8) 0.29659(5) 0.0382(3) Uani 1 1 d . . . . .
C55 C 0.62834(12) 0.36582(8) 0.32285(5) 0.0389(3) Uani 1 1 d . . . . .
C56 C 0.67401(12) 0.38065(8) 0.36735(5) 0.0390(3) Uani 1 1 d . . . . .
C57 C 0.6986(2) 0.37655(12) 0.51310(7) 0.0715(6) Uani 1 1 d . . . . .
C58 C 0.5837(4) 0.4036(2) 0.52900(10) 0.1402(17) Uani 1 1 d . . . . .
H58A H 0.523140 0.371533 0.517530 0.210 Uiso 1 1 calc R U . . .
H58B H 0.570348 0.453899 0.518678 0.210 Uiso 1 1 calc R U . . .
H58C H 0.583988 0.402838 0.560969 0.210 Uiso 1 1 calc R U . . .
C59 C 0.7967(3) 0.43045(15) 0.53022(8) 0.1025(10) Uani 1 1 d . . . . .
H59A H 0.794121 0.434530 0.562051 0.154 Uiso 1 1 calc R U . . .
H59B H 0.785502 0.479049 0.517084 0.154 Uiso 1 1 calc R U . . .
H59C H 0.870687 0.410928 0.522037 0.154 Uiso 1 1 calc R U . . .
C60 C 0.7251(2) 0.29968(13) 0.53231(7) 0.0727(6) Uani 1 1 d . . . . .
H60A H 0.721725 0.301636 0.564197 0.109 Uiso 1 1 calc R U . . .
H60B H 0.801369 0.284466 0.523948 0.109 Uiso 1 1 calc R U . . .
H60C H 0.669096 0.264272 0.520953 0.109 Uiso 1 1 calc R U . . .
C61 C 0.98902(18) 0.09258(11) 0.37806(7) 0.0647(5) Uani 1 1 d . . . . .
C62 C 1.0240(3) 0.11205(17) 0.42576(10) 0.1055(11) Uani 1 1 d . . . . .
H62A H 1.080338 0.076527 0.436746 0.158 Uiso 1 1 calc R U . . .
H62B H 0.956898 0.110485 0.443988 0.158 Uiso 1 1 calc R U . . .
H62C H 1.056865 0.161464 0.426722 0.158 Uiso 1 1 calc R U . . .
C63 C 1.0957(2) 0.09882(16) 0.34904(11) 0.0932(8) Uani 1 1 d . . . . .
H63A H 1.157251 0.068611 0.361558 0.140 Uiso 1 1 calc R U . . .
H63B H 1.120363 0.150142 0.347889 0.140 Uiso 1 1 calc R U . . .
H63C H 1.076403 0.081622 0.319476 0.140 Uiso 1 1 calc R U . . .
C64 C 0.9430(2) 0.01246(13) 0.37653(10) 0.0848(7) Uani 1 1 d . . . . .
H64A H 1.001602 -0.021130 0.387948 0.127 Uiso 1 1 calc R U . . .
H64B H 0.923005 -0.000753 0.346303 0.127 Uiso 1 1 calc R U . . .
H64C H 0.875371 0.008843 0.394377 0.127 Uiso 1 1 calc R U . . .
C65 C 0.32177(15) 0.88727(9) 0.36310(6) 0.0500(4) Uani 1 1 d . . . . .
C66 C 0.27011(17) 0.92419(10) 0.32082(7) 0.0585(5) Uani 1 1 d . . . . .
H66A H 0.269738 0.977614 0.324512 0.088 Uiso 1 1 calc R U . . .
H66B H 0.192132 0.906748 0.315736 0.088 Uiso 1 1 calc R U . . .
H66C H 0.316191 0.911265 0.295795 0.088 Uiso 1 1 calc R U . . .
C67 C 0.24110(19) 0.89952(11) 0.40202(7) 0.0646(5) Uani 1 1 d . . . . .
H67A H 0.233681 0.952229 0.407637 0.097 Uiso 1 1 calc R U . . .
H67B H 0.272826 0.875203 0.428128 0.097 Uiso 1 1 calc R U . . .
H67C H 0.166142 0.878812 0.394738 0.097 Uiso 1 1 calc R U . . .
C68 C 0.43911(18) 0.92433(11) 0.37361(9) 0.0695(6) Uani 1 1 d . . . . .
H68A H 0.428856 0.977530 0.376108 0.104 Uiso 1 1 calc R U . . .
H68B H 0.491492 0.913748 0.350102 0.104 Uiso 1 1 calc R U . . .
H68C H 0.470524 0.904948 0.401200 0.104 Uiso 1 1 calc R U . . .
C69 C 0.85124(14) 0.68968(9) 0.42045(6) 0.0477(4) Uani 1 1 d . . . . .
C70 C 0.83992(17) 0.77460(10) 0.41675(7) 0.0622(5) Uani 1 1 d . . . . .
H70A H 0.908015 0.797882 0.429571 0.093 Uiso 1 1 calc R U . . .
H70B H 0.772907 0.790866 0.432393 0.093 Uiso 1 1 calc R U . . .
H70C H 0.831703 0.788517 0.385944 0.093 Uiso 1 1 calc R U . . .
C71 C 0.85849(18) 0.66754(12) 0.46984(6) 0.0622(5) Uani 1 1 d . . . . .
H71A H 0.923955 0.691855 0.483988 0.093 Uiso 1 1 calc R U . . .
H71B H 0.867302 0.614211 0.472330 0.093 Uiso 1 1 calc R U . . .
H71C H 0.788760 0.682729 0.484088 0.093 Uiso 1 1 calc R U . . .
C72 C 0.96312(15) 0.66623(11) 0.39811(7) 0.0574(5) Uani 1 1 d . . . . .
H72A H 1.027625 0.692257 0.411782 0.086 Uiso 1 1 calc R U . . .
H72B H 0.957939 0.678497 0.366995 0.086 Uiso 1 1 calc R U . . .
H72C H 0.974063 0.613194 0.401518 0.086 Uiso 1 1 calc R U . . .
C1A C 0.1291(3) 0.37125(17) 0.39196(11) 0.0656(7) Uani 0.836(4) 1 d D U P A 1
C2A C 0.2411(3) 0.38381(18) 0.40766(11) 0.0762(8) Uani 0.836(4) 1 d D U P A 1
H2A H 0.252722 0.412649 0.433180 0.091 Uiso 0.836(4) 1 calc R U P A 1
C3A C 0.3348(3) 0.35543(19) 0.38704(12) 0.0840(9) Uani 0.836(4) 1 d D U P A 1
H3A H 0.409243 0.364835 0.398360 0.101 Uiso 0.836(4) 1 calc R U P A 1
C4A C 0.3189(4) 0.3128(2) 0.34938(13) 0.0813(9) Uani 0.836(4) 1 d D U P A 1
H4A H 0.382553 0.292920 0.335128 0.098 Uiso 0.836(4) 1 calc R U P A 1
C5A C 0.2095(5) 0.2995(3) 0.33286(17) 0.0797(8) Uani 0.836(4) 1 d D U P A 1
H5A H 0.198934 0.270918 0.307179 0.096 Uiso 0.836(4) 1 calc R U P A 1
C6A C 0.1154(4) 0.3279(2) 0.35378(11) 0.0756(9) Uani 0.836(4) 1 d D U P A 1
H6A H 0.041211 0.318083 0.342310 0.091 Uiso 0.836(4) 1 calc R U P A 1
C7A C 0.0259(3) 0.4016(2) 0.41462(11) 0.0855(9) Uani 0.836(4) 1 d D U P A 1
H7AA H -0.002414 0.364859 0.435035 0.128 Uiso 0.836(4) 1 calc R U P A 1
H7AB H -0.033804 0.413122 0.392796 0.128 Uiso 0.836(4) 1 calc R U P A 1
H7AC H 0.047206 0.446223 0.430650 0.128 Uiso 0.836(4) 1 calc R U P A 1
C1A' C 0.2810(14) 0.3628(7) 0.3968(5) 0.077(2) Uani 0.164(4) 1 d D U P A 2
C2A' C 0.3001(19) 0.3255(12) 0.3573(6) 0.080(2) Uani 0.164(4) 1 d D U P A 2
H2A' H 0.375406 0.316378 0.348431 0.096 Uiso 0.164(4) 1 calc R U P A 2
C3A' C 0.208(2) 0.3022(14) 0.3314(8) 0.079(2) Uani 0.164(4) 1 d D U P A 2
H3A' H 0.221984 0.277222 0.304920 0.094 Uiso 0.164(4) 1 calc R U P A 2
C4A' C 0.0965(18) 0.3145(10) 0.3434(6) 0.077(2) Uani 0.164(4) 1 d D U P A 2
H4A' H 0.034627 0.298109 0.325427 0.092 Uiso 0.164(4) 1 calc R U P A 2
C5A' C 0.0774(15) 0.3515(8) 0.3825(5) 0.075(2) Uani 0.164(4) 1 d D U P A 2
H5A' H 0.001763 0.360459 0.391102 0.091 Uiso 0.164(4) 1 calc R U P A 2
C6A' C 0.1682(15) 0.3755(8) 0.4090(5) 0.073(2) Uani 0.164(4) 1 d D U P A 2
H6A' H 0.153817 0.400636 0.435435 0.087 Uiso 0.164(4) 1 calc R U P A 2
C7A' C 0.3797(13) 0.3878(9) 0.4246(5) 0.092(4) Uani 0.164(4) 1 d D U P A 2
H7AD H 0.450708 0.374038 0.410816 0.138 Uiso 0.164(4) 1 calc R U P A 2
H7AE H 0.376745 0.441302 0.427971 0.138 Uiso 0.164(4) 1 calc R U P A 2
H7AF H 0.376422 0.364615 0.453421 0.138 Uiso 0.164(4) 1 calc R U P A 2
C1B C 0.4617(8) 0.1464(4) 0.4699(3) 0.153(2) Uani 0.500(6) 1 d D U P B 1
C2B C 0.5632(8) 0.1067(4) 0.4750(3) 0.156(2) Uani 0.500(6) 1 d D U P B 1
H2B H 0.589658 0.093569 0.503460 0.187 Uiso 0.500(6) 1 calc R U P B 1
C3B C 0.6263(8) 0.0862(5) 0.4390(3) 0.145(2) Uani 0.500(6) 1 d D U P B 1
H3B H 0.694534 0.058901 0.442679 0.174 Uiso 0.500(6) 1 calc R U P B 1
C4B C 0.5869(8) 0.1066(5) 0.3978(3) 0.127(2) Uani 0.500(6) 1 d D U P B 1
H4B H 0.629596 0.094309 0.373004 0.152 Uiso 0.500(6) 1 calc R U P B 1
C5B C 0.4845(9) 0.1451(5) 0.3925(3) 0.139(2) Uani 0.500(6) 1 d D U P B 1
H5B H 0.457733 0.157364 0.363931 0.166 Uiso 0.500(6) 1 calc R U P B 1
C6B C 0.4215(9) 0.1658(5) 0.4281(3) 0.149(2) Uani 0.500(6) 1 d D U P B 1
H6B H 0.352686 0.192441 0.424146 0.179 Uiso 0.500(6) 1 calc R U P B 1
C7B C 0.3927(11) 0.1689(7) 0.5072(4) 0.233(5) Uani 0.500(6) 1 d D U P B 1
H7BA H 0.437351 0.201977 0.526173 0.349 Uiso 0.500(6) 1 calc R U P B 1
H7BB H 0.370914 0.125391 0.523790 0.349 Uiso 0.500(6) 1 calc R U P B 1
H7BC H 0.324244 0.194347 0.496395 0.349 Uiso 0.500(6) 1 calc R U P B 1
C1B' C 0.5772(11) 0.0724(6) 0.4593(4) 0.147(3) Uani 0.314(6) 1 d D U P C 2
C2B' C 0.5809(15) 0.1105(8) 0.4193(4) 0.142(3) Uani 0.314(6) 1 d D U P C 2
H2B' H 0.644638 0.107666 0.401017 0.170 Uiso 0.314(6) 1 calc R U P C 2
C3B' C 0.4856(15) 0.1525(9) 0.4081(5) 0.146(3) Uani 0.314(6) 1 d D U P C 2
H3B' H 0.487677 0.178343 0.381232 0.176 Uiso 0.314(6) 1 calc R U P C 2
C4B' C 0.3872(15) 0.1606(8) 0.4322(5) 0.152(3) Uani 0.314(6) 1 d D U P C 2
H4B' H 0.324393 0.189892 0.422914 0.182 Uiso 0.314(6) 1 calc R U P C 2
C5B' C 0.3906(13) 0.1212(8) 0.4714(5) 0.162(3) Uani 0.314(6) 1 d D U P C 2
H5B' H 0.326556 0.124094 0.489522 0.194 Uiso 0.314(6) 1 calc R U P C 2
C6B' C 0.4827(12) 0.0776(8) 0.4858(4) 0.152(3) Uani 0.314(6) 1 d D U P C 2
H6B' H 0.480705 0.052324 0.512836 0.183 Uiso 0.314(6) 1 calc R U P C 2
C7B' C 0.6744(13) 0.0260(9) 0.4743(6) 0.190(5) Uani 0.314(6) 1 d D U P C 2
H7BD H 0.734021 0.027546 0.452641 0.286 Uiso 0.314(6) 1 calc R U P C 2
H7BE H 0.704629 0.044551 0.502296 0.286 Uiso 0.314(6) 1 calc R U P C 2
H7BF H 0.648586 -0.024736 0.477920 0.286 Uiso 0.314(6) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(2) . ?
C1 C46 1.508(2) . ?
C1 C56 1.428(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(2) . ?
C3 C4 1.373(2) . ?
C3 C57 1.528(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(2) . ?
C5 C6 1.454(2) . ?
C5 C56 1.433(2) . ?
C6 C7 1.411(2) . ?
C6 C11 1.405(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(3) . ?
C8 C9 1.406(3) . ?
C8 C61 1.534(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(2) . ?
C11 C12 1.428(2) . ?
C12 C13 1.468(2) . ?
C12 C55 1.398(2) . ?
C13 C14 1.458(2) . ?
C13 C53 1.397(2) . ?
C14 C15 1.423(2) . ?
C14 C19 1.413(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(3) . ?
C18 C19 1.439(2) . ?
C18 C22 1.504(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.431(2) . ?
C20 C52 1.388(2) . ?
C21 C22 1.415(2) . ?
C21 C26 1.380(2) . ?
C22 C23 1.397(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.420(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(2) . ?
C25 C26 1.404(2) . ?
C25 C29 1.506(2) . ?
C26 C27 1.427(2) . ?
C27 C28 1.397(2) . ?
C27 C51 1.386(2) . ?
C28 C29 1.438(2) . ?
C28 C33 1.417(2) . ?
C29 C30 1.372(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.415(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.419(2) . ?
C33 C34 1.452(2) . ?
C34 C35 1.486(2) . ?
C34 C50 1.395(2) . ?
C35 C36 1.428(2) . ?
C35 C48 1.391(2) . ?
C36 C37 1.415(2) . ?
C36 C41 1.419(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(2) . ?
C39 C40 1.377(2) . ?
C39 C65 1.529(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.409(2) . ?
C41 C42 1.454(2) . ?
C42 C43 1.409(2) . ?
C42 C47 1.425(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(2) . ?
C44 C45 1.403(2) . ?
C44 C69 1.540(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(2) . ?
C46 C47 1.422(2) . ?
C47 C48 1.440(2) . ?
C48 C49 1.477(2) . ?
C49 C50 1.4596(19) . ?
C49 C54 1.386(2) . ?
C50 C51 1.403(2) . ?
C51 C52 1.420(2) . ?
C52 C53 1.405(2) . ?
C53 C54 1.468(2) . ?
C54 C55 1.480(2) . ?
C55 C56 1.448(2) . ?
C57 C58 1.501(4) . ?
C57 C59 1.561(4) . ?
C57 C60 1.516(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.518(3) . ?
C61 C63 1.531(4) . ?
C61 C64 1.526(3) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.536(3) . ?
C65 C67 1.529(3) . ?
C65 C68 1.532(3) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.525(2) . ?
C69 C71 1.535(3) . ?
C69 C72 1.528(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C1A C2A 1.382(4) . ?
C1A C6A 1.389(4) . ?
C1A C7A 1.489(4) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.358(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.372(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.364(5) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.366(5) . ?
C6A H6A 0.9300 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C1A' C2A' 1.382(9) . ?
C1A' C6A' 1.380(9) . ?
C1A' C7A' 1.465(9) . ?
C2A' H2A' 0.9300 . ?
C2A' C3A' 1.362(9) . ?
C3A' H3A' 0.9300 . ?
C3A' C4A' 1.365(9) . ?
C4A' H4A' 0.9300 . ?
C4A' C5A' 1.370(9) . ?
C5A' H5A' 0.9300 . ?
C5A' C6A' 1.367(9) . ?
C6A' H6A' 0.9300 . ?
C7A' H7AD 0.9600 . ?
C7A' H7AE 0.9600 . ?
C7A' H7AF 0.9600 . ?
C1B C2B 1.373(6) . ?
C1B C6B 1.371(6) . ?
C1B C7B 1.449(9) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.369(6) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.355(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.372(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.359(6) . ?
C6B H6B 0.9300 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C1B' C2B' 1.384(7) . ?
C1B' C6B' 1.370(7) . ?
C1B' C7B' 1.455(9) . ?
C2B' H2B' 0.9300 . ?
C2B' C3B' 1.365(7) . ?
C3B' H3B' 0.9300 . ?
C3B' C4B' 1.370(7) . ?
C4B' H4B' 0.9300 . ?
C4B' C5B' 1.372(7) . ?
C5B' H5B' 0.9300 . ?
C5B' C6B' 1.375(7) . ?
C6B' H6B' 0.9300 . ?
C7B' H7BD 0.9600 . ?
C7B' H7BE 0.9600 . ?
C7B' H7BF 0.9600 . ?

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 C46 111.30(13) . . ?
C2 C1 C56 117.95(14) . . ?
C56 C1 C46 130.03(14) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.55(15) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 C57 120.05(15) . . ?
C4 C3 C2 116.11(15) . . ?
C4 C3 C57 123.72(15) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.04(15) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 119.87(14) . . ?
C4 C5 C56 120.43(14) . . ?
C56 C5 C6 119.69(14) . . ?
C7 C6 C5 122.15(15) . . ?
C11 C6 C5 119.35(13) . . ?
C11 C6 C7 118.49(15) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.80(16) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 117.50(15) . . ?
C7 C8 C61 123.04(16) . . ?
C9 C8 C61 119.43(16) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.57(16) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.87(16) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 118.76(14) . . ?
C6 C11 C12 117.26(14) . . ?
C10 C11 C12 123.97(15) . . ?
C11 C12 C13 128.32(14) . . ?
C55 C12 C11 121.51(13) . . ?
C55 C12 C13 110.02(13) . . ?
C14 C13 C12 130.42(14) . . ?
C53 C13 C12 105.30(13) . . ?
C53 C13 C14 119.64(13) . . ?
C15 C14 C13 128.62(14) . . ?
C19 C14 C13 115.71(14) . . ?
C19 C14 C15 113.85(14) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.88(15) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 118.2 . . ?
C15 C16 C17 123.53(16) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.22(15) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 C19 117.55(15) . . ?
C17 C18 C22 133.83(16) . . ?
C19 C18 C22 106.51(14) . . ?
C14 C19 C18 124.88(15) . . ?
C20 C19 C14 122.23(14) . . ?
C20 C19 C18 109.39(14) . . ?
C19 C20 C21 108.10(14) . . ?
C52 C20 C19 121.05(14) . . ?
C52 C20 C21 121.99(15) . . ?
C22 C21 C20 110.35(14) . . ?
C26 C21 C20 119.47(14) . . ?
C26 C21 C22 121.81(16) . . ?
C21 C22 C18 105.40(13) . . ?
C23 C22 C18 133.55(16) . . ?
C23 C22 C21 116.14(15) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.52(16) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.42(16) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 116.07(16) . . ?
C24 C25 C29 132.70(17) . . ?
C26 C25 C29 105.65(13) . . ?
C21 C26 C25 122.54(15) . . ?
C21 C26 C27 118.39(14) . . ?
C25 C26 C27 110.33(15) . . ?
C28 C27 C26 108.27(14) . . ?
C51 C27 C26 122.02(15) . . ?
C51 C27 C28 120.67(14) . . ?
C27 C28 C29 109.25(14) . . ?
C27 C28 C33 122.74(14) . . ?
C33 C28 C29 124.71(16) . . ?
C28 C29 C25 106.17(14) . . ?
C30 C29 C25 134.27(16) . . ?
C30 C29 C28 117.54(15) . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.35(15) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 118.3 . . ?
C32 C31 C30 123.30(16) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.90(15) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 114.13(13) . . ?
C28 C33 C34 115.59(14) . . ?
C32 C33 C34 128.69(14) . . ?
C33 C34 C35 135.95(15) . . ?
C50 C34 C33 118.73(13) . . ?
C50 C34 C35 104.03(12) . . ?
C36 C35 C34 127.40(13) . . ?
C48 C35 C34 109.13(13) . . ?
C48 C35 C36 121.45(13) . . ?
C37 C36 C35 123.40(13) . . ?
C37 C36 C41 117.96(14) . . ?
C41 C36 C35 118.11(13) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.69(14) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.38(14) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C65 119.64(13) . . ?
C40 C39 C38 117.40(14) . . ?
C40 C39 C65 122.96(14) . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C41 123.24(14) . . ?
C41 C40 H40 118.4 . . ?
C36 C41 C42 120.06(13) . . ?
C40 C41 C36 118.28(13) . . ?
C40 C41 C42 121.66(13) . . ?
C43 C42 C41 120.14(14) . . ?
C43 C42 C47 119.51(13) . . ?
C47 C42 C41 120.33(13) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 C42 122.35(14) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C45 116.79(13) . . ?
C43 C44 C69 122.54(14) . . ?
C45 C44 C69 120.33(13) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 C44 123.92(13) . . ?
C46 C45 H45 118.0 . . ?
C45 C46 C1 112.38(12) . . ?
C45 C46 C47 118.33(14) . . ?
C47 C46 C1 126.93(13) . . ?
C42 C47 C48 117.06(12) . . ?
C46 C47 C42 118.08(13) . . ?
C46 C47 C48 124.85(13) . . ?
C35 C48 C47 121.01(13) . . ?
C35 C48 C49 108.74(12) . . ?
C47 C48 C49 128.55(13) . . ?
C50 C49 C48 103.61(12) . . ?
C54 C49 C48 138.37(13) . . ?
C54 C49 C50 117.72(13) . . ?
C34 C50 C49 111.49(13) . . ?
C34 C50 C51 123.22(13) . . ?
C51 C50 C49 123.54(14) . . ?
C27 C51 C50 117.16(14) . . ?
C27 C51 C52 119.62(14) . . ?
C50 C51 C52 118.75(13) . . ?
C20 C52 C51 118.29(14) . . ?
C20 C52 C53 117.65(14) . . ?
C53 C52 C51 118.42(14) . . ?
C13 C53 C52 122.28(14) . . ?
C13 C53 C54 111.38(13) . . ?
C52 C53 C54 123.06(14) . . ?
C49 C54 C53 118.39(13) . . ?
C49 C54 C55 135.25(14) . . ?
C53 C54 C55 104.25(12) . . ?
C12 C55 C54 108.13(12) . . ?
C12 C55 C56 119.59(13) . . ?
C56 C55 C54 129.69(13) . . ?
C1 C56 C5 116.33(13) . . ?
C1 C56 C55 126.99(13) . . ?
C5 C56 C55 116.18(13) . . ?
C3 C57 C59 107.9(2) . . ?
C58 C57 C3 109.80(19) . . ?
C58 C57 C59 109.6(3) . . ?
C58 C57 C60 110.0(2) . . ?
C60 C57 C3 112.32(17) . . ?
C60 C57 C59 107.17(19) . . ?
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 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C8 111.80(16) . . ?
C62 C61 C63 108.9(2) . . ?
C62 C61 C64 109.1(2) . . ?
C63 C61 C8 108.37(18) . . ?
C64 C61 C8 109.13(17) . . ?
C64 C61 C63 109.59(19) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C39 C65 C66 108.91(14) . . ?
C39 C65 C68 112.57(14) . . ?
C67 C65 C39 108.20(15) . . ?
C67 C65 C66 109.88(15) . . ?
C67 C65 C68 109.45(17) . . ?
C68 C65 C66 107.82(16) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C44 112.41(13) . . ?
C70 C69 C71 109.18(15) . . ?
C70 C69 C72 108.17(16) . . ?
C71 C69 C44 108.22(14) . . ?
C72 C69 C44 109.62(13) . . ?
C72 C69 C71 109.19(14) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2A C1A C6A 117.2(3) . . ?
C2A C1A C7A 122.5(3) . . ?
C6A C1A C7A 120.3(3) . . ?
C1A C2A H2A 118.9 . . ?
C3A C2A C1A 122.2(3) . . ?
C3A C2A H2A 118.9 . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.5(3) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(4) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(4) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A H6A 119.6 . . ?
C5A C6A C1A 120.8(3) . . ?
C5A C6A H6A 119.6 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A' C1A' C7A' 119.9(15) . . ?
C6A' C1A' C2A' 118.7(13) . . ?
C6A' C1A' C7A' 121.5(14) . . ?
C1A' C2A' H2A' 120.1 . . ?
C3A' C2A' C1A' 119.8(16) . . ?
C3A' C2A' H2A' 120.1 . . ?
C2A' C3A' H3A' 119.1 . . ?
C2A' C3A' C4A' 121.7(18) . . ?
C4A' C3A' H3A' 119.1 . . ?
C3A' C4A' H4A' 120.7 . . ?
C3A' C4A' C5A' 118.5(15) . . ?
C5A' C4A' H4A' 120.7 . . ?
C4A' C5A' H5A' 119.6 . . ?
C6A' C5A' C4A' 120.8(14) . . ?
C6A' C5A' H5A' 119.6 . . ?
C1A' C6A' H6A' 119.8 . . ?
C5A' C6A' C1A' 120.4(13) . . ?
C5A' C6A' H6A' 119.8 . . ?
C1A' C7A' H7AD 109.5 . . ?
C1A' C7A' H7AE 109.5 . . ?
C1A' C7A' H7AF 109.5 . . ?
H7AD C7A' H7AE 109.5 . . ?
H7AD C7A' H7AF 109.5 . . ?
H7AE C7A' H7AF 109.5 . . ?
C2B C1B C7B 122.7(10) . . ?
C6B C1B C2B 120.0(9) . . ?
C6B C1B C7B 117.3(10) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.2(9) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B H3B 120.8 . . ?
C4B C3B C2B 118.5(9) . . ?
C4B C3B H3B 120.8 . . ?
C3B C4B H4B 119.8 . . ?
C3B C4B C5B 120.5(9) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B C4B 121.4(9) . . ?
C6B C5B H5B 119.3 . . ?
C1B C6B H6B 120.8 . . ?
C5B C6B C1B 118.4(9) . . ?
C5B C6B H6B 120.8 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C2B' C1B' C7B' 120.5(13) . . ?
C6B' C1B' C2B' 120.9(12) . . ?
C6B' C1B' C7B' 118.5(12) . . ?
C1B' C2B' H2B' 121.9 . . ?
C3B' C2B' C1B' 116.2(13) . . ?
C3B' C2B' H2B' 121.9 . . ?
C2B' C3B' H3B' 116.5 . . ?
C2B' C3B' C4B' 126.9(14) . . ?
C4B' C3B' H3B' 116.5 . . ?
C3B' C4B' H4B' 123.4 . . ?
C3B' C4B' C5B' 113.2(13) . . ?
C5B' C4B' H4B' 123.4 . . ?
C4B' C5B' H5B' 117.9 . . ?
C4B' C5B' C6B' 124.3(13) . . ?
C6B' C5B' H5B' 117.9 . . ?
C1B' C6B' C5B' 118.5(12) . . ?
C1B' C6B' H6B' 120.8 . . ?
C5B' C6B' H6B' 120.8 . . ?
C1B' C7B' H7BD 109.5 . . ?
C1B' C7B' H7BE 109.5 . . ?
C1B' C7B' H7BF 109.5 . . ?
H7BD C7B' H7BE 109.5 . . ?
H7BD C7B' H7BF 109.5 . . ?
H7BE C7B' H7BF 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 7.0(3) . . . . ?
C1 C2 C3 C57 -176.96(18) . . . . ?
C1 C46 C47 C42 150.00(15) . . . . ?
C1 C46 C47 C48 -28.9(2) . . . . ?
C2 C1 C46 C45 53.98(18) . . . . ?
C2 C1 C46 C47 -108.08(17) . . . . ?
C2 C1 C56 C5 -16.7(2) . . . . ?
C2 C1 C56 C55 154.87(16) . . . . ?
C2 C3 C4 C5 -7.9(3) . . . . ?
C2 C3 C57 C58 53.2(3) . . . . ?
C2 C3 C57 C59 -66.2(2) . . . . ?
C2 C3 C57 C60 175.91(19) . . . . ?
C3 C4 C5 C6 177.64(16) . . . . ?
C3 C4 C5 C56 -3.7(3) . . . . ?
C4 C3 C57 C58 -131.1(3) . . . . ?
C4 C3 C57 C59 109.6(2) . . . . ?
C4 C3 C57 C60 -8.4(3) . . . . ?
C4 C5 C6 C7 -23.0(2) . . . . ?
C4 C5 C6 C11 157.93(16) . . . . ?
C4 C5 C56 C1 16.1(2) . . . . ?
C4 C5 C56 C55 -156.40(15) . . . . ?
C5 C6 C7 C8 -178.82(17) . . . . ?
C5 C6 C11 C10 178.43(15) . . . . ?
C5 C6 C11 C12 -0.6(2) . . . . ?
C6 C5 C56 C1 -165.21(14) . . . . ?
C6 C5 C56 C55 22.3(2) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C61 178.36(18) . . . . ?
C6 C11 C12 C13 -154.79(16) . . . . ?
C6 C11 C12 C55 20.4(2) . . . . ?
C7 C6 C11 C10 -0.7(2) . . . . ?
C7 C6 C11 C12 -179.72(15) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C7 C8 C61 C62 2.2(3) . . . . ?
C7 C8 C61 C63 -117.8(2) . . . . ?
C7 C8 C61 C64 122.9(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C8 C61 C62 -179.7(2) . . . . ?
C9 C8 C61 C63 60.3(3) . . . . ?
C9 C8 C61 C64 -59.0(3) . . . . ?
C9 C10 C11 C6 0.6(3) . . . . ?
C9 C10 C11 C12 179.60(16) . . . . ?
C10 C11 C12 C13 26.2(3) . . . . ?
C10 C11 C12 C55 -158.64(16) . . . . ?
C11 C6 C7 C8 0.3(3) . . . . ?
C11 C12 C13 C14 30.2(3) . . . . ?
C11 C12 C13 C53 -174.80(16) . . . . ?
C11 C12 C55 C54 177.95(14) . . . . ?
C11 C12 C55 C56 -18.6(2) . . . . ?
C12 C13 C14 C15 -3.6(3) . . . . ?
C12 C13 C14 C19 159.93(16) . . . . ?
C12 C13 C53 C52 -169.50(15) . . . . ?
C12 C13 C53 C54 -9.42(18) . . . . ?
C12 C55 C56 C1 -174.70(15) . . . . ?
C12 C55 C56 C5 -3.1(2) . . . . ?
C13 C12 C55 C54 -6.10(18) . . . . ?
C13 C12 C55 C56 157.39(14) . . . . ?
C13 C14 C15 C16 158.23(17) . . . . ?
C13 C14 C19 C18 -153.77(16) . . . . ?
C13 C14 C19 C20 2.9(2) . . . . ?
C13 C53 C54 C49 -160.08(14) . . . . ?
C13 C53 C54 C55 5.89(18) . . . . ?
C14 C13 C53 C52 -11.2(2) . . . . ?
C14 C13 C53 C54 148.88(14) . . . . ?
C14 C15 C16 C17 -2.6(3) . . . . ?
C14 C19 C20 C21 -158.91(15) . . . . ?
C14 C19 C20 C52 -11.0(3) . . . . ?
C15 C14 C19 C18 12.2(2) . . . . ?
C15 C14 C19 C20 168.87(15) . . . . ?
C15 C16 C17 C18 5.0(3) . . . . ?
C16 C17 C18 C19 1.2(2) . . . . ?
C16 C17 C18 C22 -159.76(17) . . . . ?
C17 C18 C19 C14 -10.3(2) . . . . ?
C17 C18 C19 C20 -169.46(15) . . . . ?
C17 C18 C22 C21 167.44(18) . . . . ?
C17 C18 C22 C23 14.3(3) . . . . ?
C18 C19 C20 C21 0.92(18) . . . . ?
C18 C19 C20 C52 148.82(15) . . . . ?
C18 C22 C23 C24 145.04(18) . . . . ?
C19 C14 C15 C16 -5.6(2) . . . . ?
C19 C18 C22 C21 5.02(17) . . . . ?
C19 C18 C22 C23 -148.15(18) . . . . ?
C19 C20 C21 C22 2.46(19) . . . . ?
C19 C20 C21 C26 151.25(15) . . . . ?
C19 C20 C52 C51 -145.32(16) . . . . ?
C19 C20 C52 C53 7.8(2) . . . . ?
C20 C21 C22 C18 -4.61(18) . . . . ?
C20 C21 C22 C23 154.02(15) . . . . ?
C20 C21 C26 C25 -145.54(16) . . . . ?
C20 C21 C26 C27 -1.1(2) . . . . ?
C20 C52 C53 C13 3.2(2) . . . . ?
C20 C52 C53 C54 -154.51(15) . . . . ?
C21 C20 C52 C51 -1.9(2) . . . . ?
C21 C20 C52 C53 151.27(15) . . . . ?
C21 C22 C23 C24 -6.0(2) . . . . ?
C21 C26 C27 C28 -150.42(15) . . . . ?
C21 C26 C27 C51 -3.3(2) . . . . ?
C22 C18 C19 C14 155.48(15) . . . . ?
C22 C18 C19 C20 -3.69(18) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
C22 C21 C26 C27 144.01(15) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 5.4(2) . . . . ?
C23 C24 C25 C29 -143.94(17) . . . . ?
C24 C25 C26 C21 -5.4(2) . . . . ?
C24 C25 C26 C27 -152.28(14) . . . . ?
C24 C25 C29 C28 145.77(17) . . . . ?
C24 C25 C29 C30 -16.9(3) . . . . ?
C25 C26 C27 C28 -1.96(17) . . . . ?
C25 C26 C27 C51 145.18(15) . . . . ?
C25 C29 C30 C31 158.66(17) . . . . ?
C26 C21 C22 C18 -152.54(14) . . . . ?
C26 C21 C22 C23 6.1(2) . . . . ?
C26 C25 C29 C28 -5.82(17) . . . . ?
C26 C25 C29 C30 -168.54(17) . . . . ?
C26 C27 C28 C29 -1.96(17) . . . . ?
C26 C27 C28 C33 158.35(14) . . . . ?
C26 C27 C51 C50 -150.83(15) . . . . ?
C26 C27 C51 C52 5.2(2) . . . . ?
C27 C28 C29 C25 4.80(17) . . . . ?
C27 C28 C29 C30 170.92(14) . . . . ?
C27 C28 C33 C32 -168.07(14) . . . . ?
C27 C28 C33 C34 -1.2(2) . . . . ?
C27 C51 C52 C20 -2.5(2) . . . . ?
C27 C51 C52 C53 -155.42(15) . . . . ?
C28 C27 C51 C50 -7.6(2) . . . . ?
C28 C27 C51 C52 148.35(15) . . . . ?
C28 C29 C30 C31 -2.6(2) . . . . ?
C28 C33 C34 C35 -175.34(16) . . . . ?
C28 C33 C34 C50 -10.7(2) . . . . ?
C29 C25 C26 C21 151.73(14) . . . . ?
C29 C25 C26 C27 4.81(17) . . . . ?
C29 C28 C33 C32 -10.8(2) . . . . ?
C29 C28 C33 C34 156.05(14) . . . . ?
C29 C30 C31 C32 -5.3(3) . . . . ?
C30 C31 C32 C33 5.3(3) . . . . ?
C31 C32 C33 C28 2.5(2) . . . . ?
C31 C32 C33 C34 -162.26(15) . . . . ?
C32 C33 C34 C35 -10.7(3) . . . . ?
C32 C33 C34 C50 153.91(16) . . . . ?
C33 C28 C29 C25 -155.02(14) . . . . ?
C33 C28 C29 C30 11.1(2) . . . . ?
C33 C34 C35 C36 -45.4(3) . . . . ?
C33 C34 C35 C48 150.76(17) . . . . ?
C33 C34 C50 C49 -151.22(13) . . . . ?
C33 C34 C50 C51 14.2(2) . . . . ?
C34 C35 C36 C37 13.4(3) . . . . ?
C34 C35 C36 C41 -158.10(15) . . . . ?
C34 C35 C48 C47 173.66(13) . . . . ?
C34 C35 C48 C49 7.34(17) . . . . ?
C34 C50 C51 C27 -4.8(2) . . . . ?
C34 C50 C51 C52 -161.00(15) . . . . ?
C35 C34 C50 C49 17.83(16) . . . . ?
C35 C34 C50 C51 -176.76(14) . . . . ?
C35 C36 C37 C38 -173.09(16) . . . . ?
C35 C36 C41 C40 171.52(15) . . . . ?
C35 C36 C41 C42 -8.8(2) . . . . ?
C35 C48 C49 C50 3.28(16) . . . . ?
C35 C48 C49 C54 -169.77(18) . . . . ?
C36 C35 C48 C47 8.7(2) . . . . ?
C36 C35 C48 C49 -157.63(14) . . . . ?
C36 C37 C38 C39 2.5(3) . . . . ?
C36 C41 C42 C43 -177.15(14) . . . . ?
C36 C41 C42 C47 1.2(2) . . . . ?
C37 C36 C41 C40 -0.4(2) . . . . ?
C37 C36 C41 C42 179.30(14) . . . . ?
C37 C38 C39 C40 -1.3(3) . . . . ?
C37 C38 C39 C65 178.96(17) . . . . ?
C38 C39 C40 C41 -0.8(3) . . . . ?
C38 C39 C65 C66 -51.6(2) . . . . ?
C38 C39 C65 C67 67.8(2) . . . . ?
C38 C39 C65 C68 -171.09(17) . . . . ?
C39 C40 C41 C36 1.6(2) . . . . ?
C39 C40 C41 C42 -178.10(16) . . . . ?
C40 C39 C65 C66 128.73(18) . . . . ?
C40 C39 C65 C67 -111.86(19) . . . . ?
C40 C39 C65 C68 9.2(3) . . . . ?
C40 C41 C42 C43 2.6(2) . . . . ?
C40 C41 C42 C47 -179.08(15) . . . . ?
C41 C36 C37 C38 -1.6(2) . . . . ?
C41 C42 C43 C44 175.83(15) . . . . ?
C41 C42 C47 C46 -168.05(14) . . . . ?
C41 C42 C47 C48 10.9(2) . . . . ?
C42 C43 C44 C45 -4.3(2) . . . . ?
C42 C43 C44 C69 -177.63(15) . . . . ?
C42 C47 C48 C35 -15.9(2) . . . . ?
C42 C47 C48 C49 147.42(15) . . . . ?
C43 C42 C47 C46 10.3(2) . . . . ?
C43 C42 C47 C48 -170.73(14) . . . . ?
C43 C44 C45 C46 3.3(2) . . . . ?
C43 C44 C69 C70 -12.7(2) . . . . ?
C43 C44 C69 C71 107.99(18) . . . . ?
C43 C44 C69 C72 -133.01(17) . . . . ?
C44 C45 C46 C1 -159.30(16) . . . . ?
C44 C45 C46 C47 4.5(2) . . . . ?
C45 C44 C69 C70 174.22(17) . . . . ?
C45 C44 C69 C71 -65.1(2) . . . . ?
C45 C44 C69 C72 53.9(2) . . . . ?
C45 C46 C47 C42 -11.1(2) . . . . ?
C45 C46 C47 C48 170.01(15) . . . . ?
C46 C1 C2 C3 -165.66(16) . . . . ?
C46 C1 C56 C5 152.66(15) . . . . ?
C46 C1 C56 C55 -35.8(2) . . . . ?
C46 C47 C48 C35 162.94(15) . . . . ?
C46 C47 C48 C49 -33.7(2) . . . . ?
C47 C42 C43 C44 -2.5(2) . . . . ?
C47 C48 C49 C50 -161.70(15) . . . . ?
C47 C48 C49 C54 25.3(3) . . . . ?
C48 C35 C36 C37 175.41(15) . . . . ?
C48 C35 C36 C41 3.9(2) . . . . ?
C48 C49 C50 C34 -13.66(17) . . . . ?
C48 C49 C50 C51 -179.01(14) . . . . ?
C48 C49 C54 C53 175.20(17) . . . . ?
C48 C49 C54 C55 14.7(3) . . . . ?
C49 C50 C51 C27 158.85(15) . . . . ?
C49 C50 C51 C52 2.7(2) . . . . ?
C49 C54 C55 C12 162.70(17) . . . . ?
C49 C54 C55 C56 1.4(3) . . . . ?
C50 C34 C35 C36 148.45(16) . . . . ?
C50 C34 C35 C48 -15.38(17) . . . . ?
C50 C49 C54 C53 2.8(2) . . . . ?
C50 C49 C54 C55 -157.67(16) . . . . ?
C50 C51 C52 C20 153.10(15) . . . . ?
C50 C51 C52 C53 0.2(2) . . . . ?
C51 C27 C28 C29 -149.62(14) . . . . ?
C51 C27 C28 C33 10.7(2) . . . . ?
C51 C52 C53 C13 156.34(15) . . . . ?
C51 C52 C53 C54 -1.4(2) . . . . ?
C52 C20 C21 C22 -145.08(16) . . . . ?
C52 C20 C21 C26 3.7(2) . . . . ?
C52 C53 C54 C49 -0.2(2) . . . . ?
C52 C53 C54 C55 165.79(14) . . . . ?
C53 C13 C14 C15 -155.67(17) . . . . ?
C53 C13 C14 C19 7.9(2) . . . . ?
C53 C54 C55 C12 0.34(17) . . . . ?
C53 C54 C55 C56 -160.93(15) . . . . ?
C54 C49 C50 C34 161.13(14) . . . . ?
C54 C49 C50 C51 -4.2(2) . . . . ?
C54 C55 C56 C1 -15.2(3) . . . . ?
C54 C55 C56 C5 156.32(15) . . . . ?
C55 C12 C13 C14 -145.43(17) . . . . ?
C55 C12 C13 C53 9.60(18) . . . . ?
C56 C1 C2 C3 5.6(2) . . . . ?
C56 C1 C46 C45 -115.93(17) . . . . ?
C56 C1 C46 C47 82.0(2) . . . . ?
C56 C5 C6 C7 158.30(16) . . . . ?
C56 C5 C6 C11 -20.8(2) . . . . ?
C57 C3 C4 C5 176.23(18) . . . . ?
C61 C8 C9 C10 -178.50(18) . . . . ?
C65 C39 C40 C41 178.94(16) . . . . ?
C69 C44 C45 C46 176.84(15) . . . . ?
C1A C2A C3A C4A 0.0(5) . . . . ?
C2A C1A C6A C5A -0.3(4) . . . . ?
C2A C3A C4A C5A 0.3(5) . . . . ?
C3A C4A C5A C6A -0.5(5) . . . . ?
C4A C5A C6A C1A 0.5(5) . . . . ?
C6A C1A C2A C3A 0.0(5) . . . . ?
C7A C1A C2A C3A 179.4(3) . . . . ?
C7A C1A C6A C5A -179.7(3) . . . . ?
C1A' C2A' C3A' C4A' -0.1(3) . . . . ?
C2A' C1A' C6A' C5A' 0.1(7) . . . . ?
C2A' C3A' C4A' C5A' 0.2(7) . . . . ?
C3A' C4A' C5A' C6A' -0.1(9) . . . . ?
C4A' C5A' C6A' C1A' 0.0(9) . . . . ?
C6A' C1A' C2A' C3A' -0.1(3) . . . . ?
C7A' C1A' C2A' C3A' 180.0(3) . . . . ?
C7A' C1A' C6A' C5A' -179.9(5) . . . . ?
C1B C2B C3B C4B 0.7(3) . . . . ?
C2B C1B C6B C5B -0.3(6) . . . . ?
C2B C3B C4B C5B -1.7(6) . . . . ?
C3B C4B C5B C6B 1.8(8) . . . . ?
C4B C5B C6B C1B -0.8(8) . . . . ?
C6B C1B C2B C3B 0.3(3) . . . . ?
C7B C1B C2B C3B 179.9(3) . . . . ?
C7B C1B C6B C5B -179.9(5) . . . . ?
C1B' C2B' C3B' C4B' -0.2(3) . . . . ?
C2B' C1B' C6B' C5B' 0.6(6) . . . . ?
C2B' C3B' C4B' C5B' 0.3(6) . . . . ?
C3B' C4B' C5B' C6B' 0.1(8) . . . . ?
C4B' C5B' C6B' C1B' -0.5(9) . . . . ?
C6B' C1B' C2B' C3B' -0.3(3) . . . . ?
C7B' C1B' C2B' C3B' 180.0(3) . . . . ?
C7B' C1B' C6B' C5B' -179.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tx9629_sq
_database_code_depnum_ccdc_archive 'CCDC 2205342'
loop_
_audit_author_name
_audit_author_address
DYX
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Cl2, C H Cl3'
_chemical_formula_sum            'C73 H57 Cl5'
_chemical_formula_weight         1111.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHCl
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.90908(14)
_cell_length_b                   31.90908(14)
_cell_length_c                   37.27060(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     32864.4(3)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    54468
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      75.0010
_cell_measurement_theta_min      2.7480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            77970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.283
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  24.00   0.50    0.30    --  -47.57  46.00  19.00  144
  2  ω   -118.00 -35.00   0.50    0.30    --  -47.57 -46.00-130.00  166
  3  ω     62.00  88.00   0.50    0.30    --   47.57  46.00  19.00   52
  4  ω     -7.00  37.00   0.50    0.30    --   47.57 -46.00-130.00   88
  5  ω   -151.00-126.00   0.50    1.50    --  -99.00 -46.00-130.00   50
  6  ω     91.00 168.00   0.50    1.50    --  103.25  46.00  19.00  154
  7  ω   -116.00 -84.00   0.50    0.30    --  -47.57-125.00   0.00   64
  8  ω    -19.00  17.00   0.50    0.30    --  -47.57  19.00-180.00   72
  9  ω    -55.00 -29.00   0.50    1.50    --  -99.00  61.00-180.00   52
 10  ω   -148.00 -98.00   0.50    1.50    --  -99.00 -45.00 -60.00  100
 11  ω    -68.00 -27.00   0.50    1.50    --  -99.00  61.00 -60.00   82
 12  ω    -66.00 -27.00   0.50    1.50    --  -99.00  61.00-120.00   78
 13  ω    -63.00 -27.00   0.50    1.50    --  -99.00  61.00 -90.00   72
 14  ω    -62.00 -31.00   0.50    1.50    --  -99.00  61.00   0.00   62
 15  ω    -97.00 -38.00   0.50    1.50    --  -99.00  77.00 150.00  118
 16  ω     39.00  65.00   0.50    1.50    --  103.25 -61.00  90.00   52
 17  ω    116.00 164.00   0.50    1.50    --  103.25  30.00 -30.00   96
 18  ω     88.00 143.00   0.50    1.50    --  103.25 125.00-150.00  110
 19  ω     42.00  75.00   0.50    1.50    --  103.25 -61.00   0.00   66
 20  ω     45.00  72.00   0.50    1.50    --  103.25 -61.00 -60.00   54
 21  ω    143.00 169.00   0.50    1.50    --  103.25  45.00 -60.00   52
 22  ω     91.00 130.00   0.50    1.50    --  103.25  45.00 -60.00   78
 23  ω    107.00 167.00   0.50    1.50    --  103.25  30.00 120.00  120
 24  ω     32.00  75.00   0.50    1.50    --  103.25 -61.00  30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004049000
_diffrn_orient_matrix_UB_12      0.0320929000
_diffrn_orient_matrix_UB_13      0.0310356000
_diffrn_orient_matrix_UB_21      0.0065977000
_diffrn_orient_matrix_UB_22      -0.0327298000
_diffrn_orient_matrix_UB_23      0.0270730000
_diffrn_orient_matrix_UB_31      0.0553559000
_diffrn_orient_matrix_UB_32      0.0317391000
_diffrn_orient_matrix_UB_33      -0.0034525000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13605
_reflns_number_total             14721
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²+77.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1871
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C73(H73)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C23(H23), C25(H25), C28(H28), C30(H30), C33(H33), C35(H35), C36(H36),
  C41(H41), C42(H42), C43(H43), C44(H44)
1.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.57224(2) 0.80430(2) 0.69349(2) 0.04499(14) Uani 1 1 d . . . . .
Cl2 Cl 0.53946(3) 0.73993(2) 0.53654(2) 0.05064(16) Uani 1 1 d . . . . .
C1 C 0.57959(9) 0.79475(8) 0.64849(6) 0.0383(5) Uani 1 1 d . . . . .
C2 C 0.56276(10) 0.81598(8) 0.62447(7) 0.0455(5) Uani 1 1 d . . . . .
H2 H 0.556445 0.840008 0.632157 0.055 Uiso 1 1 calc R U . . .
C3 C 0.55538(10) 0.80143(8) 0.58913(7) 0.0457(5) Uani 1 1 d . . . . .
H3 H 0.543846 0.815446 0.572922 0.055 Uiso 1 1 calc R U . . .
C4 C 0.56510(9) 0.76611(8) 0.57788(6) 0.0390(5) Uani 1 1 d . . . . .
C5 C 0.58757(8) 0.74743(7) 0.60015(5) 0.0335(4) Uani 1 1 d . . . . .
C6 C 0.59511(8) 0.76236(7) 0.63749(5) 0.0329(4) Uani 1 1 d . . . . .
C7 C 0.60958(7) 0.73684(7) 0.66299(5) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.63440(8) 0.75367(7) 0.69686(5) 0.0311(4) Uani 1 1 d . . . . .
C9 C 0.66448(8) 0.80358(7) 0.70418(6) 0.0345(4) Uani 1 1 d . . . . .
H9 H 0.665301 0.826183 0.688020 0.041 Uiso 1 1 calc R U . . .
C10 C 0.69246(8) 0.81940(7) 0.73456(6) 0.0371(4) Uani 1 1 d . . . . .
H10 H 0.712034 0.852428 0.738573 0.045 Uiso 1 1 calc R U . . .
C11 C 0.69189(8) 0.78633(8) 0.75962(6) 0.0363(4) Uani 1 1 d . . . . .
H11 H 0.710620 0.797394 0.780300 0.044 Uiso 1 1 calc R U . . .
C12 C 0.66356(8) 0.73757(7) 0.75351(5) 0.0333(4) Uani 1 1 d . . . . .
H12 H 0.663504 0.715832 0.770158 0.040 Uiso 1 1 calc R U . . .
C13 C 0.63443(7) 0.71964(7) 0.72241(5) 0.0303(4) Uani 1 1 d . . . . .
C14 C 0.61110(7) 0.66974(7) 0.71280(5) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.59904(7) 0.62364(7) 0.73052(5) 0.0290(4) Uani 1 1 d . . . . .
C16 C 0.58250(7) 0.60893(7) 0.76647(5) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.57965(8) 0.64034(7) 0.79196(5) 0.0336(4) Uani 1 1 d . . . . .
H17 H 0.589170 0.671984 0.785392 0.040 Uiso 1 1 calc R U . . .
C18 C 0.56322(8) 0.62508(8) 0.82597(5) 0.0367(4) Uani 1 1 d . . . . .
H18 H 0.561028 0.646251 0.841992 0.044 Uiso 1 1 calc R U . . .
C19 C 0.54950(8) 0.57769(8) 0.83719(5) 0.0380(5) Uani 1 1 d . . . . .
C20 C 0.54778(8) 0.54583(8) 0.81164(6) 0.0373(5) Uani 1 1 d . . . . .
H20 H 0.536758 0.513918 0.818335 0.045 Uiso 1 1 calc R U . . .
C21 C 0.56204(7) 0.55941(7) 0.77554(5) 0.0313(4) Uani 1 1 d . . . . .
C22 C 0.55550(7) 0.52417(7) 0.74788(5) 0.0311(4) Uani 1 1 d . . . . .
C23 C 0.52694(8) 0.47400(7) 0.75491(6) 0.0360(4) Uani 1 1 d . . . . .
H23 H 0.513269 0.463936 0.777540 0.043 Uiso 1 1 calc R U . . .
C24 C 0.51875(8) 0.43959(7) 0.72926(6) 0.0362(4) Uani 1 1 d . . . . .
C25 C 0.54427(8) 0.45635(7) 0.69691(6) 0.0336(4) Uani 1 1 d . . . . .
H25 H 0.540831 0.433515 0.679898 0.040 Uiso 1 1 calc R U . . .
C26 C 0.57434(7) 0.50488(7) 0.68871(5) 0.0297(4) Uani 1 1 d . . . . .
C27 C 0.60784(7) 0.51100(7) 0.65797(5) 0.0295(4) Uani 1 1 d . . . . .
C28 C 0.63382(8) 0.48741(8) 0.66458(6) 0.0352(4) Uani 1 1 d . . . . .
H28 H 0.637356 0.480532 0.688266 0.042 Uiso 1 1 calc R U . . .
C29 C 0.65506(8) 0.47336(8) 0.63746(6) 0.0381(5) Uani 1 1 d . . . . .
C30 C 0.64570(8) 0.48032(8) 0.60258(6) 0.0367(4) Uani 1 1 d . . . . .
H30 H 0.655876 0.468026 0.584033 0.044 Uiso 1 1 calc R U . . .
C31 C 0.62134(7) 0.50534(7) 0.59415(5) 0.0304(4) Uani 1 1 d . . . . .
C32 C 0.60681(7) 0.50741(7) 0.55732(5) 0.0305(4) Uani 1 1 d . . . . .
C33 C 0.60257(8) 0.47346(8) 0.53099(6) 0.0365(4) Uani 1 1 d . . . . .
H33 H 0.613216 0.451901 0.536539 0.044 Uiso 1 1 calc R U . . .
C34 C 0.58327(8) 0.47118(8) 0.49748(6) 0.0383(5) Uani 1 1 d . . . . .
C35 C 0.56755(8) 0.50429(8) 0.48950(6) 0.0376(5) Uani 1 1 d . . . . .
H35 H 0.553957 0.503018 0.467172 0.045 Uiso 1 1 calc R U . . .
C36 C 0.57186(7) 0.53836(7) 0.51398(5) 0.0332(4) Uani 1 1 d . . . . .
H36 H 0.561299 0.559847 0.507981 0.040 Uiso 1 1 calc R U . . .
C37 C 0.59219(7) 0.54115(7) 0.54821(5) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.59500(7) 0.57403(6) 0.57550(5) 0.0269(4) Uani 1 1 d . . . . .
C39 C 0.59646(7) 0.62080(7) 0.57269(5) 0.0273(4) Uani 1 1 d . . . . .
C40 C 0.61128(7) 0.65724(7) 0.54551(5) 0.0298(4) Uani 1 1 d . . . . .
C41 C 0.63255(8) 0.65459(8) 0.51287(6) 0.0367(4) Uani 1 1 d . . . . .
H41 H 0.632356 0.626142 0.507095 0.044 Uiso 1 1 calc R U . . .
C42 C 0.65343(9) 0.69295(8) 0.48957(6) 0.0447(5) Uani 1 1 d . . . . .
H42 H 0.667810 0.690585 0.468540 0.054 Uiso 1 1 calc R U . . .
C43 C 0.65307(10) 0.73563(8) 0.49746(6) 0.0467(6) Uani 1 1 d . . . . .
H43 H 0.666949 0.761443 0.481468 0.056 Uiso 1 1 calc R U . . .
C44 C 0.63256(9) 0.73976(8) 0.52839(6) 0.0396(5) Uani 1 1 d . . . . .
H44 H 0.632688 0.768455 0.533031 0.047 Uiso 1 1 calc R U . . .
C45 C 0.61102(7) 0.70142(7) 0.55371(5) 0.0311(4) Uani 1 1 d . . . . .
C46 C 0.59647(7) 0.70853(7) 0.58850(5) 0.0305(4) Uani 1 1 d . . . . .
C47 C 0.59985(7) 0.69101(7) 0.65225(5) 0.0289(4) Uani 1 1 d . . . . .
C48 C 0.60147(7) 0.65875(7) 0.67694(5) 0.0287(4) Uani 1 1 d . . . . .
C49 C 0.59559(7) 0.61146(6) 0.66889(5) 0.0275(4) Uani 1 1 d . . . . .
C50 C 0.59364(7) 0.59008(7) 0.70423(5) 0.0287(4) Uani 1 1 d . . . . .
C51 C 0.57563(7) 0.54012(7) 0.71298(5) 0.0285(4) Uani 1 1 d . . . . .
C52 C 0.60714(7) 0.52630(7) 0.62204(5) 0.0274(4) Uani 1 1 d . . . . .
C53 C 0.59571(6) 0.56281(6) 0.61163(5) 0.0261(4) Uani 1 1 d . . . . .
C54 C 0.59318(7) 0.59972(6) 0.63330(5) 0.0261(4) Uani 1 1 d . . . . .
C55 C 0.59246(7) 0.63366(7) 0.60734(5) 0.0272(4) Uani 1 1 d . . . . .
C56 C 0.59353(7) 0.67697(7) 0.61557(5) 0.0282(4) Uani 1 1 d . . . . .
C57 C 0.53766(10) 0.56412(9) 0.87704(6) 0.0491(6) Uani 1 1 d . . . . .
C58 C 0.57941(13) 0.60114(11) 0.90001(7) 0.0661(8) Uani 1 1 d . . . . .
H58A H 0.573194 0.591719 0.924769 0.099 Uiso 1 1 calc R U . . .
H58B H 0.582342 0.632383 0.897047 0.099 Uiso 1 1 calc R U . . .
H58C H 0.608942 0.602592 0.892664 0.099 Uiso 1 1 calc R U . . .
C59 C 0.49228(14) 0.5654(2) 0.88653(9) 0.0994(15) Uani 1 1 d . . . . .
H59A H 0.465444 0.540941 0.873197 0.149 Uiso 1 1 calc R U . . .
H59B H 0.496578 0.596637 0.880681 0.149 Uiso 1 1 calc R U . . .
H59C H 0.485981 0.559523 0.911754 0.149 Uiso 1 1 calc R U . . .
C60 C 0.53251(18) 0.51470(12) 0.88566(8) 0.0887(14) Uani 1 1 d . . . . .
H60A H 0.530098 0.509792 0.911161 0.133 Uiso 1 1 calc R U . . .
H60B H 0.560333 0.513804 0.876864 0.133 Uiso 1 1 calc R U . . .
H60C H 0.503895 0.489603 0.874351 0.133 Uiso 1 1 calc R U . . .
C61 C 0.48474(10) 0.38524(8) 0.73459(7) 0.0460(6) Uani 1 1 d . . . . .
C62 C 0.44065(13) 0.36973(12) 0.71009(13) 0.0866(12) Uani 1 1 d . . . . .
H62A H 0.425216 0.388067 0.715995 0.130 Uiso 1 1 calc R U . . .
H62B H 0.418173 0.335887 0.713450 0.130 Uiso 1 1 calc R U . . .
H62C H 0.451012 0.375538 0.685507 0.130 Uiso 1 1 calc R U . . .
C63 C 0.46745(17) 0.37249(10) 0.77311(9) 0.0863(13) Uani 1 1 d . . . . .
H63A H 0.494830 0.382762 0.788689 0.129 Uiso 1 1 calc R U . . .
H63B H 0.446617 0.338123 0.775186 0.129 Uiso 1 1 calc R U . . .
H63C H 0.449957 0.388539 0.779811 0.129 Uiso 1 1 calc R U . . .
C64 C 0.51023(14) 0.35716(10) 0.72461(11) 0.0762(10) Uani 1 1 d . . . . .
H64A H 0.520531 0.363591 0.700033 0.114 Uiso 1 1 calc R U . . .
H64B H 0.488287 0.323145 0.727673 0.114 Uiso 1 1 calc R U . . .
H64C H 0.537881 0.367104 0.739834 0.114 Uiso 1 1 calc R U . . .
C65 C 0.68312(10) 0.44778(11) 0.64789(8) 0.0523(6) Uani 1 1 d . . . . .
C66 C 0.72440(13) 0.48018(15) 0.67300(12) 0.0830(11) Uani 1 1 d . . . . .
H66A H 0.711713 0.488633 0.693357 0.125 Uiso 1 1 calc R U . . .
H66B H 0.746994 0.509070 0.660506 0.125 Uiso 1 1 calc R U . . .
H66C H 0.740535 0.463280 0.680964 0.125 Uiso 1 1 calc R U . . .
C67 C 0.64924(15) 0.40131(12) 0.66872(11) 0.0775(10) Uani 1 1 d . . . . .
H67A H 0.666179 0.384394 0.674507 0.116 Uiso 1 1 calc R U . . .
H67B H 0.621531 0.380963 0.654217 0.116 Uiso 1 1 calc R U . . .
H67C H 0.638876 0.409577 0.690443 0.116 Uiso 1 1 calc R U . . .
C68 C 0.70187(18) 0.43425(19) 0.61513(11) 0.0966(15) Uani 1 1 d . . . . .
H68A H 0.721838 0.462776 0.601268 0.145 Uiso 1 1 calc R U . . .
H68B H 0.675058 0.411599 0.600789 0.145 Uiso 1 1 calc R U . . .
H68C H 0.720584 0.419800 0.622570 0.145 Uiso 1 1 calc R U . . .
C69 C 0.57723(10) 0.43400(9) 0.46884(7) 0.0484(6) Uani 1 1 d . . . . .
C70 C 0.59002(16) 0.39711(13) 0.48311(9) 0.0737(9) Uani 1 1 d . . . . .
H70A H 0.570535 0.381313 0.503802 0.110 Uiso 1 1 calc R U . . .
H70B H 0.623603 0.413247 0.489670 0.110 Uiso 1 1 calc R U . . .
H70C H 0.583976 0.373496 0.464879 0.110 Uiso 1 1 calc R U . . .
C71 C 0.52443(11) 0.40668(10) 0.45586(8) 0.0615(7) Uani 1 1 d . . . . .
H71A H 0.520525 0.382832 0.438435 0.092 Uiso 1 1 calc R U . . .
H71B H 0.516401 0.429137 0.445153 0.092 Uiso 1 1 calc R U . . .
H71C H 0.503393 0.391028 0.475878 0.092 Uiso 1 1 calc R U . . .
C72 C 0.61050(12) 0.46169(12) 0.43706(8) 0.0638(8) Uani 1 1 d . . . . .
H72A H 0.607877 0.439097 0.418952 0.096 Uiso 1 1 calc R U . . .
H72B H 0.643391 0.479770 0.445237 0.096 Uiso 1 1 calc R U . . .
H72C H 0.600985 0.483462 0.427171 0.096 Uiso 1 1 calc R U . . .
Cl3 Cl 0.53299(4) 0.37595(4) 0.60471(3) 0.0964(3) Uani 1 1 d . . . . .
Cl4 Cl 0.44726(6) 0.28617(6) 0.62367(5) 0.1307(5) Uani 1 1 d . . . . .
Cl5 Cl 0.46452(7) 0.31854(5) 0.54960(4) 0.1327(5) Uani 1 1 d . . . . .
C73 C 0.4703(2) 0.33394(18) 0.59623(15) 0.1158(19) Uani 1 1 d . . . . .
H73 H 0.452395 0.351060 0.600412 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C1 1.741(2) . ?
Cl2 C4 1.748(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 C5 1.409(3) . ?
C5 C6 1.452(3) . ?
C5 C46 1.470(3) . ?
C6 C7 1.468(3) . ?
C7 C8 1.444(3) . ?
C7 C47 1.393(3) . ?
C8 C9 1.415(3) . ?
C8 C13 1.445(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.415(3) . ?
C13 C14 1.426(3) . ?
C14 C15 1.477(3) . ?
C14 C48 1.377(3) . ?
C15 C16 1.431(3) . ?
C15 C50 1.397(3) . ?
C16 C17 1.416(3) . ?
C16 C21 1.416(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.411(3) . ?
C19 C20 1.374(3) . ?
C19 C57 1.540(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.417(3) . ?
C21 C22 1.461(3) . ?
C22 C23 1.415(3) . ?
C22 C51 1.427(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 C25 1.403(3) . ?
C24 C61 1.531(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 C27 1.511(3) . ?
C26 C51 1.428(3) . ?
C27 C28 1.392(3) . ?
C27 C52 1.430(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.409(3) . ?
C29 C30 1.377(3) . ?
C29 C65 1.533(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.400(3) . ?
C31 C32 1.461(3) . ?
C31 C52 1.427(3) . ?
C32 C33 1.417(3) . ?
C32 C37 1.412(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(3) . ?
C34 C35 1.409(3) . ?
C34 C69 1.535(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(3) . ?
C37 C38 1.432(3) . ?
C38 C39 1.473(3) . ?
C38 C53 1.397(3) . ?
C39 C40 1.433(3) . ?
C39 C55 1.380(3) . ?
C40 C41 1.416(3) . ?
C40 C45 1.447(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.421(3) . ?
C45 C46 1.433(3) . ?
C46 C56 1.395(3) . ?
C47 C48 1.401(3) . ?
C47 C56 1.421(3) . ?
C48 C49 1.456(3) . ?
C49 C50 1.470(3) . ?
C49 C54 1.370(3) . ?
C50 C51 1.436(3) . ?
C52 C53 1.437(3) . ?
C53 C54 1.463(3) . ?
C54 C55 1.461(3) . ?
C55 C56 1.399(3) . ?
C57 C58 1.526(4) . ?
C57 C59 1.511(5) . ?
C57 C60 1.536(5) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.537(5) . ?
C61 C63 1.519(4) . ?
C61 C64 1.527(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.523(4) . ?
C65 C67 1.539(5) . ?
C65 C68 1.514(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.522(4) . ?
C69 C71 1.537(4) . ?
C69 C72 1.540(4) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
Cl3 C73 1.794(6) . ?
Cl4 C73 1.670(6) . ?
Cl5 C73 1.790(6) . ?
C73 H73 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 Cl1 114.73(18) . . ?
C2 C1 C6 122.3(2) . . ?
C6 C1 Cl1 122.34(17) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Cl2 114.63(17) . . ?
C3 C4 C5 122.5(2) . . ?
C5 C4 Cl2 122.18(17) . . ?
C4 C5 C6 117.50(19) . . ?
C4 C5 C46 122.49(19) . . ?
C6 C5 C46 119.32(17) . . ?
C1 C6 C5 117.22(18) . . ?
C1 C6 C7 122.75(19) . . ?
C5 C6 C7 119.01(17) . . ?
C8 C7 C6 128.74(17) . . ?
C47 C7 C6 115.43(17) . . ?
C47 C7 C8 115.76(17) . . ?
C7 C8 C13 120.21(17) . . ?
C9 C8 C7 121.63(18) . . ?
C9 C8 C13 117.63(18) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.56(19) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.75(19) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.73(19) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.43(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 118.89(18) . . ?
C12 C13 C14 121.87(18) . . ?
C14 C13 C8 118.53(17) . . ?
C13 C14 C15 136.91(18) . . ?
C48 C14 C13 116.99(17) . . ?
C48 C14 C15 105.45(16) . . ?
C16 C15 C14 127.97(17) . . ?
C50 C15 C14 108.69(16) . . ?
C50 C15 C16 121.43(17) . . ?
C17 C16 C15 122.65(18) . . ?
C21 C16 C15 118.56(17) . . ?
C21 C16 C17 118.22(18) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.29(19) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C57 119.2(2) . . ?
C20 C19 C18 117.62(19) . . ?
C20 C19 C57 123.2(2) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.0(2) . . ?
C21 C20 H20 118.5 . . ?
C16 C21 C20 117.77(18) . . ?
C16 C21 C22 119.94(17) . . ?
C20 C21 C22 122.28(18) . . ?
C23 C22 C21 120.20(18) . . ?
C23 C22 C51 119.52(18) . . ?
C51 C22 C21 120.18(17) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.07(19) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 116.72(19) . . ?
C23 C24 C61 123.9(2) . . ?
C25 C24 C61 119.40(19) . . ?
C24 C25 H25 118.0 . . ?
C26 C25 C24 124.07(19) . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C27 111.15(17) . . ?
C25 C26 C51 118.10(18) . . ?
C51 C26 C27 129.67(17) . . ?
C28 C27 C26 111.70(17) . . ?
C28 C27 C52 117.75(18) . . ?
C52 C27 C26 128.57(18) . . ?
C27 C28 H28 118.1 . . ?
C27 C28 C29 123.8(2) . . ?
C29 C28 H28 118.1 . . ?
C28 C29 C65 119.3(2) . . ?
C30 C29 C28 116.63(19) . . ?
C30 C29 C65 123.9(2) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.1(2) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 121.05(18) . . ?
C30 C31 C52 120.05(19) . . ?
C52 C31 C32 118.75(18) . . ?
C33 C32 C31 121.82(19) . . ?
C37 C32 C31 119.58(17) . . ?
C37 C32 C33 118.34(19) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C35 117.95(19) . . ?
C33 C34 C69 123.4(2) . . ?
C35 C34 C69 118.6(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(2) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 119.02(17) . . ?
C32 C37 C38 117.67(17) . . ?
C36 C37 C38 123.08(18) . . ?
C37 C38 C39 130.58(17) . . ?
C53 C38 C37 120.01(17) . . ?
C53 C38 C39 109.40(16) . . ?
C40 C39 C38 134.67(17) . . ?
C55 C39 C38 105.89(16) . . ?
C55 C39 C40 117.54(17) . . ?
C39 C40 C45 118.76(17) . . ?
C41 C40 C39 122.18(19) . . ?
C41 C40 C45 118.44(18) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C40 117.54(19) . . ?
C44 C45 C46 121.36(18) . . ?
C46 C45 C40 120.38(17) . . ?
C45 C46 C5 127.97(17) . . ?
C56 C46 C5 115.11(17) . . ?
C56 C46 C45 116.76(18) . . ?
C7 C47 C48 120.79(17) . . ?
C7 C47 C56 121.97(17) . . ?
C48 C47 C56 116.84(17) . . ?
C14 C48 C47 122.40(17) . . ?
C14 C48 C49 111.15(17) . . ?
C47 C48 C49 126.41(17) . . ?
C48 C49 C50 104.48(16) . . ?
C54 C49 C48 116.32(17) . . ?
C54 C49 C50 139.20(17) . . ?
C15 C50 C49 108.20(16) . . ?
C15 C50 C51 121.27(17) . . ?
C51 C50 C49 128.26(17) . . ?
C22 C51 C26 117.77(17) . . ?
C22 C51 C50 117.52(17) . . ?
C26 C51 C50 124.65(17) . . ?
C27 C52 C53 125.68(17) . . ?
C31 C52 C27 117.35(17) . . ?
C31 C52 C53 116.89(17) . . ?
C38 C53 C52 120.75(17) . . ?
C38 C53 C54 108.13(16) . . ?
C52 C53 C54 129.95(17) . . ?
C49 C54 C53 137.41(17) . . ?
C49 C54 C55 117.26(16) . . ?
C55 C54 C53 105.00(15) . . ?
C39 C55 C54 111.17(17) . . ?
C39 C55 C56 122.59(17) . . ?
C56 C55 C54 125.83(17) . . ?
C46 C56 C47 121.34(17) . . ?
C46 C56 C55 120.94(17) . . ?
C55 C56 C47 116.87(17) . . ?
C58 C57 C19 109.1(2) . . ?
C58 C57 C60 106.3(3) . . ?
C59 C57 C19 108.8(2) . . ?
C59 C57 C58 109.0(3) . . ?
C59 C57 C60 111.5(3) . . ?
C60 C57 C19 112.1(2) . . ?
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 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C24 C61 C62 107.7(2) . . ?
C63 C61 C24 112.5(2) . . ?
C63 C61 C62 108.9(3) . . ?
C63 C61 C64 107.6(3) . . ?
C64 C61 C24 110.5(2) . . ?
C64 C61 C62 109.7(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C29 C65 C67 109.0(2) . . ?
C66 C65 C29 109.4(2) . . ?
C66 C65 C67 107.3(3) . . ?
C68 C65 C29 111.5(2) . . ?
C68 C65 C66 111.0(3) . . ?
C68 C65 C67 108.6(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C34 C69 C71 109.6(2) . . ?
C34 C69 C72 107.9(2) . . ?
C70 C69 C34 112.1(2) . . ?
C70 C69 C71 108.2(3) . . ?
C70 C69 C72 109.8(3) . . ?
C71 C69 C72 109.2(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl3 C73 H73 107.4 . . ?
Cl4 C73 Cl3 113.0(3) . . ?
Cl4 C73 Cl5 113.9(3) . . ?
Cl4 C73 H73 107.4 . . ?
Cl5 C73 Cl3 107.4(4) . . ?
Cl5 C73 H73 107.4 . . ?

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
Cl1 C1 C2 C3 -163.8(2) . . . . ?
Cl1 C1 C6 C5 163.79(17) . . . . ?
Cl1 C1 C6 C7 -4.5(3) . . . . ?
Cl2 C4 C5 C6 -162.71(17) . . . . ?
Cl2 C4 C5 C46 7.7(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C7 C8 -35.1(3) . . . . ?
C1 C6 C7 C47 148.0(2) . . . . ?
C2 C1 C6 C5 -7.0(3) . . . . ?
C2 C1 C6 C7 -175.3(2) . . . . ?
C2 C3 C4 Cl2 163.7(2) . . . . ?
C2 C3 C4 C5 -7.2(4) . . . . ?
C3 C4 C5 C6 7.5(3) . . . . ?
C3 C4 C5 C46 177.9(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 168.3(2) . . . . ?
C4 C5 C46 C45 38.2(3) . . . . ?
C4 C5 C46 C56 -146.7(2) . . . . ?
C5 C6 C7 C8 156.8(2) . . . . ?
C5 C6 C7 C47 -20.1(3) . . . . ?
C5 C46 C56 C47 -22.6(3) . . . . ?
C5 C46 C56 C55 168.32(18) . . . . ?
C6 C1 C2 C3 7.6(4) . . . . ?
C6 C5 C46 C45 -151.6(2) . . . . ?
C6 C5 C46 C56 23.5(3) . . . . ?
C6 C7 C8 C9 -24.7(3) . . . . ?
C6 C7 C8 C13 163.8(2) . . . . ?
C6 C7 C47 C48 -165.30(19) . . . . ?
C6 C7 C47 C56 22.2(3) . . . . ?
C7 C8 C9 C10 -172.2(2) . . . . ?
C7 C8 C13 C12 172.85(19) . . . . ?
C7 C8 C13 C14 2.3(3) . . . . ?
C7 C47 C48 C14 2.1(3) . . . . ?
C7 C47 C48 C49 -175.23(19) . . . . ?
C7 C47 C56 C46 -0.5(3) . . . . ?
C7 C47 C56 C55 169.03(19) . . . . ?
C8 C7 C47 C48 17.4(3) . . . . ?
C8 C7 C47 C56 -155.13(19) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C8 C13 C14 C15 -173.9(2) . . . . ?
C8 C13 C14 C48 16.9(3) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
C9 C8 C13 C14 -169.47(19) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C11 C12 C13 C14 169.6(2) . . . . ?
C12 C13 C14 C15 15.9(4) . . . . ?
C12 C13 C14 C48 -153.3(2) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C13 C14 C15 C16 39.2(4) . . . . ?
C13 C14 C15 C50 -156.5(2) . . . . ?
C13 C14 C48 C47 -19.7(3) . . . . ?
C13 C14 C48 C49 157.97(18) . . . . ?
C14 C15 C16 C17 -6.2(3) . . . . ?
C14 C15 C16 C21 165.00(19) . . . . ?
C14 C15 C50 C49 -7.5(2) . . . . ?
C14 C15 C50 C51 -171.69(18) . . . . ?
C14 C48 C49 C50 10.0(2) . . . . ?
C14 C48 C49 C54 -170.45(18) . . . . ?
C15 C14 C48 C47 167.91(19) . . . . ?
C15 C14 C48 C49 -14.4(2) . . . . ?
C15 C16 C17 C18 179.3(2) . . . . ?
C15 C16 C21 C20 177.34(19) . . . . ?
C15 C16 C21 C22 -3.7(3) . . . . ?
C15 C50 C51 C22 10.8(3) . . . . ?
C15 C50 C51 C26 -172.35(19) . . . . ?
C16 C15 C50 C49 158.02(18) . . . . ?
C16 C15 C50 C51 -6.2(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C16 C21 C22 C23 -167.8(2) . . . . ?
C16 C21 C22 C51 8.7(3) . . . . ?
C17 C16 C21 C20 -11.1(3) . . . . ?
C17 C16 C21 C22 167.86(19) . . . . ?
C17 C18 C19 C20 -7.6(3) . . . . ?
C17 C18 C19 C57 171.9(2) . . . . ?
C18 C19 C20 C21 4.2(3) . . . . ?
C18 C19 C57 C58 -52.2(3) . . . . ?
C18 C19 C57 C59 66.5(3) . . . . ?
C18 C19 C57 C60 -169.7(3) . . . . ?
C19 C20 C21 C16 5.2(3) . . . . ?
C19 C20 C21 C22 -173.7(2) . . . . ?
C20 C19 C57 C58 127.3(3) . . . . ?
C20 C19 C57 C59 -114.0(3) . . . . ?
C20 C19 C57 C60 9.8(4) . . . . ?
C20 C21 C22 C23 11.1(3) . . . . ?
C20 C21 C22 C51 -172.4(2) . . . . ?
C21 C16 C17 C18 8.1(3) . . . . ?
C21 C22 C23 C24 178.2(2) . . . . ?
C21 C22 C51 C26 171.01(18) . . . . ?
C21 C22 C51 C50 -11.9(3) . . . . ?
C22 C23 C24 C25 6.6(3) . . . . ?
C22 C23 C24 C61 -174.6(2) . . . . ?
C23 C22 C51 C26 -12.5(3) . . . . ?
C23 C22 C51 C50 164.61(19) . . . . ?
C23 C24 C25 C26 -4.1(3) . . . . ?
C23 C24 C61 C62 110.5(3) . . . . ?
C23 C24 C61 C63 -9.5(4) . . . . ?
C23 C24 C61 C64 -129.7(3) . . . . ?
C24 C25 C26 C27 162.6(2) . . . . ?
C24 C25 C26 C51 -6.7(3) . . . . ?
C25 C24 C61 C62 -70.7(3) . . . . ?
C25 C24 C61 C63 169.2(3) . . . . ?
C25 C24 C61 C64 49.0(3) . . . . ?
C25 C26 C27 C28 -54.0(2) . . . . ?
C25 C26 C27 C52 109.4(2) . . . . ?
C25 C26 C51 C22 14.7(3) . . . . ?
C25 C26 C51 C50 -162.11(19) . . . . ?
C26 C27 C28 C29 158.5(2) . . . . ?
C26 C27 C52 C31 -145.88(19) . . . . ?
C26 C27 C52 C53 37.5(3) . . . . ?
C27 C26 C51 C22 -152.2(2) . . . . ?
C27 C26 C51 C50 30.9(3) . . . . ?
C27 C28 C29 C30 -5.4(3) . . . . ?
C27 C28 C29 C65 179.7(2) . . . . ?
C27 C52 C53 C38 -178.42(18) . . . . ?
C27 C52 C53 C54 15.5(3) . . . . ?
C28 C27 C52 C31 16.7(3) . . . . ?
C28 C27 C52 C53 -159.98(19) . . . . ?
C28 C29 C30 C31 7.5(3) . . . . ?
C28 C29 C65 C66 -58.6(3) . . . . ?
C28 C29 C65 C67 58.4(3) . . . . ?
C28 C29 C65 C68 178.3(3) . . . . ?
C29 C30 C31 C32 -172.7(2) . . . . ?
C29 C30 C31 C52 2.6(3) . . . . ?
C30 C29 C65 C66 126.9(3) . . . . ?
C30 C29 C65 C67 -116.2(3) . . . . ?
C30 C29 C65 C68 3.7(4) . . . . ?
C30 C31 C32 C33 19.9(3) . . . . ?
C30 C31 C32 C37 -166.07(19) . . . . ?
C30 C31 C52 C27 -14.9(3) . . . . ?
C30 C31 C52 C53 162.04(18) . . . . ?
C31 C32 C33 C34 171.8(2) . . . . ?
C31 C32 C37 C36 -171.24(17) . . . . ?
C31 C32 C37 C38 3.5(3) . . . . ?
C31 C52 C53 C38 4.9(3) . . . . ?
C31 C52 C53 C54 -161.17(18) . . . . ?
C32 C31 C52 C27 160.56(17) . . . . ?
C32 C31 C52 C53 -22.5(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C32 C33 C34 C69 -178.5(2) . . . . ?
C32 C37 C38 C39 159.98(19) . . . . ?
C32 C37 C38 C53 -21.5(3) . . . . ?
C33 C32 C37 C36 3.0(3) . . . . ?
C33 C32 C37 C38 177.72(17) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C33 C34 C69 C70 6.0(4) . . . . ?
C33 C34 C69 C71 126.2(3) . . . . ?
C33 C34 C69 C72 -115.0(3) . . . . ?
C34 C35 C36 C37 -0.2(3) . . . . ?
C35 C34 C69 C70 -172.9(3) . . . . ?
C35 C34 C69 C71 -52.6(3) . . . . ?
C35 C34 C69 C72 66.2(3) . . . . ?
C35 C36 C37 C32 -1.8(3) . . . . ?
C35 C36 C37 C38 -176.24(19) . . . . ?
C36 C37 C38 C39 -25.5(3) . . . . ?
C36 C37 C38 C53 153.05(19) . . . . ?
C37 C32 C33 C34 -2.3(3) . . . . ?
C37 C38 C39 C40 -24.8(4) . . . . ?
C37 C38 C39 C55 172.04(19) . . . . ?
C37 C38 C53 C52 17.4(3) . . . . ?
C37 C38 C53 C54 -173.74(16) . . . . ?
C38 C39 C40 C41 -4.2(3) . . . . ?
C38 C39 C40 C45 -175.0(2) . . . . ?
C38 C39 C55 C54 5.6(2) . . . . ?
C38 C39 C55 C56 178.57(18) . . . . ?
C38 C53 C54 C49 -174.6(2) . . . . ?
C38 C53 C54 C55 -1.7(2) . . . . ?
C39 C38 C53 C52 -163.72(16) . . . . ?
C39 C38 C53 C54 5.1(2) . . . . ?
C39 C40 C41 C42 -169.6(2) . . . . ?
C39 C40 C45 C44 170.82(19) . . . . ?
C39 C40 C45 C46 0.4(3) . . . . ?
C39 C55 C56 C46 3.1(3) . . . . ?
C39 C55 C56 C47 -166.48(18) . . . . ?
C40 C39 C55 C54 -161.03(17) . . . . ?
C40 C39 C55 C56 12.0(3) . . . . ?
C40 C41 C42 C43 -1.4(4) . . . . ?
C40 C45 C46 C5 -170.9(2) . . . . ?
C40 C45 C46 C56 14.1(3) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C41 C40 C45 C46 -170.80(19) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C40 -0.3(3) . . . . ?
C43 C44 C45 C46 170.0(2) . . . . ?
C44 C45 C46 C5 19.1(3) . . . . ?
C44 C45 C46 C56 -156.0(2) . . . . ?
C45 C40 C41 C42 1.2(3) . . . . ?
C45 C46 C56 C47 153.08(19) . . . . ?
C45 C46 C56 C55 -16.0(3) . . . . ?
C46 C5 C6 C1 -171.2(2) . . . . ?
C46 C5 C6 C7 -2.4(3) . . . . ?
C47 C7 C8 C9 152.2(2) . . . . ?
C47 C7 C8 C13 -19.3(3) . . . . ?
C47 C48 C49 C50 -172.41(19) . . . . ?
C47 C48 C49 C54 7.1(3) . . . . ?
C48 C14 C15 C16 -150.8(2) . . . . ?
C48 C14 C15 C50 13.5(2) . . . . ?
C48 C47 C56 C46 -173.24(19) . . . . ?
C48 C47 C56 C55 -3.7(3) . . . . ?
C48 C49 C50 C15 -1.1(2) . . . . ?
C48 C49 C50 C51 161.7(2) . . . . ?
C48 C49 C54 C53 167.1(2) . . . . ?
C48 C49 C54 C55 -5.2(3) . . . . ?
C49 C50 C51 C22 -150.0(2) . . . . ?
C49 C50 C51 C26 26.9(3) . . . . ?
C49 C54 C55 C39 172.04(17) . . . . ?
C49 C54 C55 C56 -0.7(3) . . . . ?
C50 C15 C16 C17 -168.65(19) . . . . ?
C50 C15 C16 C21 2.5(3) . . . . ?
C50 C49 C54 C53 -13.6(4) . . . . ?
C50 C49 C54 C55 174.1(2) . . . . ?
C51 C22 C23 C24 1.6(3) . . . . ?
C51 C26 C27 C28 113.7(2) . . . . ?
C51 C26 C27 C52 -82.9(3) . . . . ?
C52 C27 C28 C29 -6.9(3) . . . . ?
C52 C31 C32 C33 -155.48(19) . . . . ?
C52 C31 C32 C37 18.5(3) . . . . ?
C52 C53 C54 C49 -7.2(4) . . . . ?
C52 C53 C54 C55 165.77(19) . . . . ?
C53 C38 C39 C40 156.6(2) . . . . ?
C53 C38 C39 C55 -6.6(2) . . . . ?
C53 C54 C55 C39 -2.6(2) . . . . ?
C53 C54 C55 C56 -175.32(18) . . . . ?
C54 C49 C50 C15 179.6(2) . . . . ?
C54 C49 C50 C51 -17.6(4) . . . . ?
C54 C55 C56 C46 175.00(18) . . . . ?
C54 C55 C56 C47 5.5(3) . . . . ?
C55 C39 C40 C41 157.56(19) . . . . ?
C55 C39 C40 C45 -13.3(3) . . . . ?
C56 C47 C48 C14 174.94(19) . . . . ?
C56 C47 C48 C49 -2.4(3) . . . . ?
C57 C19 C20 C21 -175.3(2) . . . . ?
C61 C24 C25 C26 177.1(2) . . . . ?
C65 C29 C30 C31 -177.8(2) . . . . ?
C69 C34 C35 C36 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_dyx_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2208030'
loop_
_audit_author_name
_audit_author_address
DYX
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2022-09-19 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56'
_chemical_formula_sum            'C72 H56'
_chemical_formula_weight         921.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHCl
_chemical_oxdiff_usercomment     CHCl
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'

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

_cell_length_a                   12.6634(6)
_cell_length_b                   19.4621(6)
_cell_length_c                   22.1410(6)
_cell_angle_alpha                101.227(2)
_cell_angle_beta                 95.079(3)
_cell_angle_gamma                100.078(3)
_cell_volume                     5227.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13455
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      65.3630
_cell_measurement_theta_min      4.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.78a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17904
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.002
_diffrn_reflns_theta_max         67.002
_diffrn_reflns_theta_min         3.444
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00   9.00   0.50    3.00    --   43.40  46.00 -60.00  108
  2  ω     81.00 114.00   0.50    3.00    --   43.40  46.00 -60.00   66
  3  ω     87.00 116.00   0.50    3.00    --   43.40   0.00-180.00   58
  4  ω    -22.00  79.00   0.50    3.00    --   43.40   0.00-180.00  202
  5  ω    -46.00 133.00   0.50    3.00    --   43.40  46.00  90.00  358
  6  ω     97.00 132.00   0.50    3.00    --   43.40  55.00 120.00   70
  7  ω    129.00 175.00   0.50   10.00    --   90.00  53.00  14.02   92
  8  ω     51.00 117.00   0.50   10.00    --   90.00  53.00  14.02  132
  9  ω      1.00  86.00   0.50   10.00    --   90.00  55.00  80.71  170
 10  ω     72.00 117.00   0.50   10.00    --   90.00  46.00 -30.00   90
 11  ω      4.00  40.00   0.50   10.00    --   90.00  18.00-120.00   72
 12  ω      2.00  91.00   0.50   10.00    --   90.00  46.00-180.00  178
 13  ω    118.00 175.00   0.50   10.00    --   90.00  46.00-180.00  114
 14  ω     17.00  63.00   0.50   10.00    --   90.00  46.00 -60.00   92
 15  ω     55.00 110.00   0.50   10.00    --   90.00  18.00 120.00  110
 16  ω      7.00  33.00   0.50   10.00    --   90.00  53.00  14.02   52
 17  ω     71.00 101.00   0.50   10.00    --   90.00  46.00 120.00   60
 18  ω    127.00 161.00   0.50   10.00    --   90.00  46.00-150.00   68
 19  ω    128.00 155.00   0.50   10.00    --   90.00  46.00 120.00   54
 20  ω      2.00  45.00   0.50   10.00    --   90.00  46.00 -30.00   86
 21  ω     63.00  88.00   0.50   10.00    --   90.00  28.00-180.00   50
 22  ω    139.00 178.00   0.50   10.00    --   90.00  46.00 -30.00   78
 23  ω    154.00 179.00   0.50   10.00    --   90.00  37.00 150.00   50
 24  ω    128.00 154.00   0.50   10.00    --   90.00  18.00-120.00   52
 25  ω    151.00 176.00   0.50   10.00    --   90.00  37.00 -30.00   50
 26  ω     29.00  55.00   0.50   10.00    --   90.00  46.00 150.00   52
 27  ω    132.00 177.00   0.50   10.00    --   90.00  46.00 150.00   90
 28  ω      3.00  29.00   0.50   10.00    --   90.00  46.00-120.00   52
 29  ω     85.00 110.00   0.50   10.00    --   90.00  46.00-120.00   50
 30  ω    141.00 178.00   0.50   10.00    --   90.00  46.00-120.00   74
 31  ω    136.00 178.00   0.50   10.00    --   90.00  43.00  53.19   84
 32  ω      5.00  43.00   0.50   10.00    --   90.00  37.00  30.00   76
 33  ω     80.00 178.00   0.50   10.00    --   90.00   0.00-180.00  196
 34  ω     71.00 100.00   0.50   10.00    --   90.00  46.00-150.00   58
 35  ω     78.00 106.00   0.50   10.00    --   90.00  37.00  30.00   56
 36  ω    116.00 178.00   0.50   10.00    --   90.00  37.00  30.00  124
 37  ω     24.00  53.00   0.50   10.00    --   90.00  28.00 -90.00   58
 38  ω    108.00 133.00   0.50   10.00    --   90.00  28.00 -90.00   50
 39  ω      2.00 100.00   0.50   10.00    --   90.00  18.00 150.00  196
 40  ω    127.00 153.00   0.50   10.00    --   90.00  18.00 150.00   52
 41  ω     12.00  45.00   0.50   10.00    --   90.00   9.00-150.00   66
 42  ω     82.00 107.00   0.50   10.00    --   90.00   9.00-150.00   50
 43  ω    147.00 178.00   0.50   10.00    --   90.00  46.00  90.00   62
 44  ω    128.00 153.00   0.50   10.00    --   90.00  28.00-180.00   50
 45  ω    119.00 164.00   0.50   10.00    --   90.00  37.00 -60.00   90
 46  ω      7.00  98.00   0.50   10.00    --   90.00  37.00 150.00  182
 47  ω     52.00  85.00   0.50   10.00    --   90.00  46.00  90.00   66
 48  ω      2.00  73.00   0.50   10.00    --   90.00  46.00  60.00  142
 49  ω     15.00  40.00   0.50   10.00    --   90.00  18.00-150.00   50
 50  ω     13.00  38.00   0.50   10.00    --   90.00  37.00-150.00   50
 51  ω    130.00 178.00   0.50   10.00    --   90.00  46.00 -60.00   96
 52  ω      4.00  40.00   0.50   10.00    --   90.00  43.00  53.19   72
 53  ω    104.00 179.00   0.50   10.00    --   90.00  55.00  80.71  150
 54  ω     78.00 178.00   0.50   10.00    --   90.00  55.00 -95.82  200
 55  ω      5.00  50.00   0.50   10.00    --   90.00  55.00 -95.82   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080228000
_diffrn_orient_matrix_UB_12      -0.0342327000
_diffrn_orient_matrix_UB_13      0.0569999000
_diffrn_orient_matrix_UB_21      -0.0462229000
_diffrn_orient_matrix_UB_22      -0.0734698000
_diffrn_orient_matrix_UB_23      -0.0430510000
_diffrn_orient_matrix_UB_31      0.1153973000
_diffrn_orient_matrix_UB_32      -0.0143269000
_diffrn_orient_matrix_UB_33      -0.0034809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12107
_reflns_number_total             17904
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.78a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         17904
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1352P)²+3.9884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2567
_refine_ls_wR_factor_ref         0.2838
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.632(4)
 0.368(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C45-C43 = C1C-C43 = C73-C43 = C46-C43 = C1B-C43 = C44-C43
 1.54 with sigma of 0.01
 C71B-C69A = C70A-C69A = C70B-C69A = C72A-C69A = C72B-C69A = C71A-C69A
 1.54 with sigma of 0.01
 C1E-C69 = C71-C69 = C1D-C69 = C70-C69 = C74-C69 = C72-C69
 1.54 with sigma of 0.01
 C71B-C70B
 2.5 with sigma of 0.02
 C72B-C70B
 2.5 with sigma of 0.02
 C1E-C1D
 2.5 with sigma of 0.02
 C1D-C74
 2.5 with sigma of 0.02
 C71B-C72B
 2.5 with sigma of 0.02
 C1E-C74
 2.5 with sigma of 0.02
 C69A-C70A \\sim C69A-C70B
 with sigma of 0.02
 C43-C44 \\sim C43-C1B
 with sigma of 0.02
 C69-C70 \\sim C69-C1D
 with sigma of 0.02
 C43-C45 \\sim C43-C1C
 with sigma of 0.02
 C43-C46 \\sim C43-C73
 with sigma of 0.02
 C69A-C71A \\sim C69A-C71B
 with sigma of 0.02
 C69A-C72A \\sim C69A-C72B
 with sigma of 0.02
 C69-C71 \\sim C69-C1E
 with sigma of 0.02
 C69-C72 \\sim C69-C74
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C70A \\sim C71A \\sim C72A \\sim C72B \\sim C70B \\sim C71B \\sim C69A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C74 \\sim C1D \\sim C1E: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C73 \\sim C1B \\sim C1C: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C72A) \\sim Ueq,
Uanis(C72B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C71B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Sof(C72B)=Sof(H72G)=Sof(H72H)=Sof(H72I)=Sof(C70B)=Sof(H70G)=Sof(H70H)=
 Sof(H70I)=Sof(C71B)=Sof(H71G)=Sof(H71H)=Sof(H71I)=1-FVAR(2)
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=FVAR(2)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=1-FVAR(3)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(3)
6.a Riding coordinates:
 C70B(H70G,H70H,H70I), C1D(H1DA,H1DB,H1DC)
6.b Aromatic/amide H refined with riding coordinates:
 C77(H77), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C38(H38), C39(H39), C41(H41), C42(H42), C47(H47), C48(H48), C50(H50), C55(H55),
  C57(H57), C65(H65), C66(H66), C68(H68), C3A(H3A), C4A(H4A), C5A(H5A),
 C8A(H8A), C9A(H9A), C12A(H12A), C13A(H13A), C14A(H14A), C38A(H38A), C39A(H39A),
  C41A(H41A), C42A(H42A), C47A(H47A), C48A(H48A), C50A(H50A), C55A(H55A),
 C57A(H57A), C65A(H65A), C66A(H66A), C68A(H68A)
6.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C46A(H46D,
 H46E,H46F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F),
 C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F), C70A(H70D,
 H70E,H70F), C71A(H71D,H71E,H71F), C72A(H72D,H72E,H72F), C73(H73A,H73B,H73C),
 C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C72B(H72G,H72H,H72I), C71B(H71G,H71H,
 H71I), C74(H74A,H74B,H74C), C1E(H1EA,H1EB,H1EC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C75 C 0.8161(4) 0.4209(2) 0.90982(17) 0.0485(10) Uani 1 1 d . . . . .
C76 C 0.8452(3) 0.4313(2) 0.97652(18) 0.0508(10) Uani 1 1 d . . . . .
C77 C 0.8476(4) 0.4941(3) 1.02356(18) 0.0554(11) Uani 1 1 d . . . . .
H77 H 0.851848 0.538247 1.012829 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8437(4) 0.4889(3) 1.08474(19) 0.0587(12) Uani 1 1 d . . . . .
H4 H 0.848292 0.530721 1.114348 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8332(4) 0.4243(3) 1.10472(19) 0.0614(12) Uani 1 1 d . . . . .
H5 H 0.827352 0.423378 1.146136 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8316(4) 0.3617(3) 1.06167(19) 0.0580(12) Uani 1 1 d . . . . .
C7 C 0.7912(4) 0.2843(3) 1.05925(19) 0.0614(12) Uani 1 1 d . . . . .
C8 C 0.7228(5) 0.2466(3) 1.0929(2) 0.0723(15) Uani 1 1 d . . . . .
H8 H 0.724581 0.264405 1.135163 0.087 Uiso 1 1 calc R U . . .
C9 C 0.6499(5) 0.1810(3) 1.0638(2) 0.0759(16) Uani 1 1 d . . . . .
H9 H 0.604140 0.157582 1.087208 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6469(5) 0.1520(3) 1.0003(2) 0.0682(14) Uani 1 1 d . . . . .
C11 C 0.5571(4) 0.1120(3) 0.9498(2) 0.0665(13) Uani 1 1 d . . . . .
C12 C 0.4542(5) 0.0753(3) 0.9491(2) 0.0782(16) Uani 1 1 d . . . . .
H12 H 0.433228 0.059303 0.983992 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3808(5) 0.0622(3) 0.8947(2) 0.0746(15) Uani 1 1 d . . . . .
H13 H 0.312969 0.034060 0.893623 0.089 Uiso 1 1 calc R U . . .
C14 C 0.4038(4) 0.0886(3) 0.8429(2) 0.0660(13) Uani 1 1 d . . . . .
H14 H 0.350394 0.080758 0.809306 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5094(4) 0.1280(2) 0.84056(19) 0.0534(11) Uani 1 1 d . . . . .
C16 C 0.5455(4) 0.1757(2) 0.79984(18) 0.0504(10) Uani 1 1 d . . . . .
C17 C 0.4913(4) 0.1983(2) 0.74722(18) 0.0486(10) Uani 1 1 d . . . . .
C18 C 0.5520(3) 0.2612(2) 0.73850(17) 0.0468(10) Uani 1 1 d . . . . .
C19 C 0.5534(3) 0.2893(2) 0.68188(17) 0.0441(9) Uani 1 1 d . . . . .
C20 C 0.5738(3) 0.3621(2) 0.67998(17) 0.0457(9) Uani 1 1 d . . . . .
C21 C 0.5603(3) 0.4228(2) 0.73048(17) 0.0460(10) Uani 1 1 d . . . . .
C22 C 0.6362(3) 0.4572(2) 0.78458(17) 0.0455(10) Uani 1 1 d . . . . .
C23 C 0.7086(3) 0.4257(2) 0.81813(17) 0.0461(10) Uani 1 1 d . . . . .
C24 C 0.7761(3) 0.4667(2) 0.87143(17) 0.0463(10) Uani 1 1 d . . . . .
C25 C 0.8477(4) 0.3692(2) 0.99985(18) 0.0523(11) Uani 1 1 d . . . . .
C26 C 0.8279(4) 0.3001(2) 0.96062(18) 0.0521(10) Uani 1 1 d . . . . .
C27 C 0.7959(4) 0.2495(3) 0.99732(19) 0.0581(12) Uani 1 1 d . . . . .
C28 C 0.7260(4) 0.1858(3) 0.96937(19) 0.0588(12) Uani 1 1 d . . . . .
C29 C 0.6884(4) 0.1747(2) 0.90456(18) 0.0521(11) Uani 1 1 d . . . . .
C30 C 0.5849(4) 0.1304(2) 0.89295(19) 0.0540(11) Uani 1 1 d . . . . .
C31 C 0.6435(3) 0.2246(2) 0.81856(17) 0.0451(9) Uani 1 1 d . . . . .
C32 C 0.6453(3) 0.2846(2) 0.78843(16) 0.0452(9) Uani 1 1 d . . . . .
C33 C 0.7109(3) 0.3497(2) 0.81797(17) 0.0462(9) Uani 1 1 d . . . . .
C34 C 0.7832(3) 0.3506(2) 0.87402(17) 0.0453(9) Uani 1 1 d . . . . .
C35 C 0.7888(3) 0.2901(2) 0.89832(18) 0.0478(10) Uani 1 1 d . . . . .
C36 C 0.7158(3) 0.2249(2) 0.86975(17) 0.0461(9) Uani 1 1 d . . . . .
C37 C 0.3879(4) 0.1598(2) 0.71056(18) 0.0488(10) Uani 1 1 d . . . . .
C38 C 0.3631(4) 0.0854(2) 0.69249(19) 0.0548(11) Uani 1 1 d . . . . .
H38 H 0.415527 0.059184 0.700278 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2618(4) 0.0503(2) 0.66320(18) 0.0519(11) Uani 1 1 d . . . . .
H39 H 0.248338 0.000734 0.650858 0.062 Uiso 1 1 calc R U . . .
C40 C 0.1793(4) 0.0864(2) 0.65151(18) 0.0516(10) Uani 1 1 d . . . . .
C41 C 0.2060(4) 0.1613(2) 0.6672(2) 0.0592(11) Uani 1 1 d . . . . .
H41 H 0.154595 0.187792 0.658168 0.071 Uiso 1 1 calc R U . . .
C42 C 0.3079(4) 0.1961(2) 0.6957(2) 0.0590(12) Uani 1 1 d . . . . .
H42 H 0.323385 0.245736 0.705372 0.071 Uiso 1 1 calc R U . . .
C43 C 0.0637(4) 0.0471(2) 0.62462(19) 0.0624(12) Uani 1 1 d D U . . .
C44 C 0.0146(12) 0.0144(11) 0.6765(5) 0.100(5) Uani 0.56(2) 1 d D U P A 1
H44A H 0.055733 -0.019486 0.687271 0.150 Uiso 0.56(2) 1 calc R U P A 1
H44B H -0.058917 -0.009326 0.662106 0.150 Uiso 0.56(2) 1 calc R U P A 1
H44C H 0.016571 0.051600 0.712318 0.150 Uiso 0.56(2) 1 calc R U P A 1
C45 C 0.0685(11) -0.0166(7) 0.5725(6) 0.071(4) Uani 0.56(2) 1 d D U P A 1
H45A H 0.109280 -0.000043 0.541762 0.106 Uiso 0.56(2) 1 calc R U P A 1
H45B H -0.003510 -0.039376 0.553646 0.106 Uiso 0.56(2) 1 calc R U P A 1
H45C H 0.102805 -0.050167 0.589377 0.106 Uiso 0.56(2) 1 calc R U P A 1
C46 C -0.0084(11) 0.0940(6) 0.6014(8) 0.089(4) Uani 0.56(2) 1 d D U P A 1
H46A H -0.016840 0.130732 0.635374 0.133 Uiso 0.56(2) 1 calc R U P A 1
H46B H -0.077921 0.065307 0.583765 0.133 Uiso 0.56(2) 1 calc R U P A 1
H46C H 0.024264 0.115490 0.570263 0.133 Uiso 0.56(2) 1 calc R U P A 1
C47 C 0.5431(3) 0.2402(2) 0.62504(17) 0.0456(9) Uani 1 1 d . . . . .
H47 H 0.524931 0.191621 0.624525 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5591(4) 0.2613(2) 0.56954(17) 0.0473(10) Uani 1 1 d . . . . .
H48 H 0.551107 0.226769 0.533044 0.057 Uiso 1 1 calc R U . . .
C49 C 0.5869(4) 0.3333(2) 0.56762(17) 0.0476(10) Uani 1 1 d . . . . .
C50 C 0.5929(4) 0.3819(2) 0.62388(17) 0.0487(10) Uani 1 1 d . . . . .
H50 H 0.610648 0.430355 0.624043 0.058 Uiso 1 1 calc R U . . .
C51 C 0.6113(4) 0.3595(2) 0.50824(18) 0.0522(10) Uani 1 1 d . . . . .
C52 C 0.7333(4) 0.3849(3) 0.5119(2) 0.0707(14) Uani 1 1 d . . . . .
H52A H 0.757784 0.423788 0.547065 0.106 Uiso 1 1 calc R U . . .
H52B H 0.749585 0.400611 0.474648 0.106 Uiso 1 1 calc R U . . .
H52C H 0.769152 0.346240 0.516191 0.106 Uiso 1 1 calc R U . . .
C53 C 0.5551(4) 0.4212(3) 0.5013(2) 0.0604(12) Uani 1 1 d . . . . .
H53A H 0.478318 0.405479 0.498586 0.091 Uiso 1 1 calc R U . . .
H53B H 0.572330 0.437158 0.464335 0.091 Uiso 1 1 calc R U . . .
H53C H 0.579344 0.459892 0.536727 0.091 Uiso 1 1 calc R U . . .
C54 C 0.5736(5) 0.2992(3) 0.4499(2) 0.0736(15) Uani 1 1 d . . . . .
H54A H 0.612848 0.261569 0.451785 0.110 Uiso 1 1 calc R U . . .
H54B H 0.586953 0.317745 0.413520 0.110 Uiso 1 1 calc R U . . .
H54C H 0.497673 0.280863 0.447981 0.110 Uiso 1 1 calc R U . . .
C55 C 0.4740(4) 0.4534(2) 0.71531(18) 0.0503(10) Uani 1 1 d . . . . .
H55 H 0.423944 0.428643 0.681422 0.060 Uiso 1 1 calc R U . . .
C56 C 0.4564(4) 0.5193(2) 0.74745(18) 0.0499(10) Uani 1 1 d . . . . .
C57 C 0.5395(4) 0.5576(2) 0.79269(18) 0.0499(10) Uani 1 1 d . . . . .
H57 H 0.535335 0.603687 0.812199 0.060 Uiso 1 1 calc R U . . .
C58 C 0.6287(4) 0.5303(2) 0.81027(17) 0.0474(10) Uani 1 1 d . . . . .
C59 C 0.3548(4) 0.5454(2) 0.7302(2) 0.0556(11) Uani 1 1 d . . . . .
C60 C 0.3484(5) 0.6161(3) 0.7734(2) 0.0655(13) Uani 1 1 d . . . . .
H60A H 0.350769 0.609901 0.815410 0.098 Uiso 1 1 calc R U . . .
H60B H 0.282066 0.630236 0.761524 0.098 Uiso 1 1 calc R U . . .
H60C H 0.408499 0.652308 0.770202 0.098 Uiso 1 1 calc R U . . .
C61 C 0.3540(5) 0.5585(3) 0.6637(2) 0.0714(14) Uani 1 1 d . . . . .
H61A H 0.418072 0.592027 0.661401 0.107 Uiso 1 1 calc R U . . .
H61B H 0.291346 0.577320 0.653183 0.107 Uiso 1 1 calc R U . . .
H61C H 0.352196 0.514196 0.635117 0.107 Uiso 1 1 calc R U . . .
C62 C 0.2552(4) 0.4892(3) 0.7342(2) 0.0657(13) Uani 1 1 d . . . . .
H62A H 0.256195 0.445125 0.705994 0.099 Uiso 1 1 calc R U . . .
H62B H 0.190632 0.505872 0.723327 0.099 Uiso 1 1 calc R U . . .
H62C H 0.256810 0.481476 0.775769 0.099 Uiso 1 1 calc R U . . .
C63 C 0.7198(4) 0.5750(2) 0.85455(18) 0.0507(10) Uani 1 1 d . . . . .
C64 C 0.7942(4) 0.5436(2) 0.88371(17) 0.0513(11) Uani 1 1 d . . . . .
C65 C 0.8877(4) 0.5875(2) 0.92074(18) 0.0533(11) Uani 1 1 d . . . . .
H65 H 0.939467 0.566785 0.938983 0.064 Uiso 1 1 calc R U . . .
C66 C 0.9022(4) 0.6609(2) 0.92989(19) 0.0576(12) Uani 1 1 d . . . . .
H66 H 0.963999 0.689168 0.954269 0.069 Uiso 1 1 calc R U . . .
C67 C 0.8262(4) 0.6933(2) 0.9033(2) 0.0597(12) Uani 1 1 d . . . . .
C68 C 0.7369(4) 0.6505(2) 0.8657(2) 0.0576(11) Uani 1 1 d . . . . .
H68 H 0.686313 0.671801 0.847126 0.069 Uiso 1 1 calc R U . . .
C69 C 0.8474(5) 0.7757(2) 0.9130(2) 0.0773(16) Uani 1 1 d D U . . .
C70 C 0.9481(6) 0.7992(4) 0.8817(4) 0.096(3) Uani 0.827(8) 1 d D U P B 1
H70A H 1.009056 0.784030 0.900169 0.144 Uiso 0.827(8) 1 calc R U P B 1
H70B H 0.963155 0.850325 0.887417 0.144 Uiso 0.827(8) 1 calc R U P B 1
H70C H 0.934563 0.777962 0.838156 0.144 Uiso 0.827(8) 1 calc R U P B 1
C71 C 0.8691(10) 0.8098(4) 0.9817(3) 0.103(3) Uani 0.827(8) 1 d D U P B 1
H71A H 0.807712 0.793982 1.001530 0.154 Uiso 0.827(8) 1 calc R U P B 1
H71B H 0.881559 0.860807 0.987081 0.154 Uiso 0.827(8) 1 calc R U P B 1
H71C H 0.931725 0.796082 0.999868 0.154 Uiso 0.827(8) 1 calc R U P B 1
C72 C 0.7563(7) 0.8033(3) 0.8817(4) 0.099(3) Uani 0.827(8) 1 d D U P B 1
H72A H 0.747802 0.784621 0.837723 0.149 Uiso 0.827(8) 1 calc R U P B 1
H72B H 0.773480 0.854531 0.889885 0.149 Uiso 0.827(8) 1 calc R U P B 1
H72C H 0.690202 0.788093 0.897761 0.149 Uiso 0.827(8) 1 calc R U P B 1
C1A C 0.6844(3) 0.0956(2) 0.57445(17) 0.0451(9) Uani 1 1 d . . . . .
C2A C 0.6498(4) 0.0185(2) 0.55328(18) 0.0499(10) Uani 1 1 d . . . . .
C3A C 0.6528(4) -0.0244(2) 0.49333(19) 0.0533(11) Uani 1 1 d . . . . .
H3A H 0.657021 -0.003421 0.459092 0.064 Uiso 1 1 calc R U . . .
C4A C 0.6493(4) -0.0969(2) 0.48618(19) 0.0557(11) Uani 1 1 d . . . . .
H4A H 0.646686 -0.123822 0.446275 0.067 Uiso 1 1 calc R U . . .
C5A C 0.6496(4) -0.1322(2) 0.5359(2) 0.0594(12) Uani 1 1 d . . . . .
H5A H 0.653159 -0.180371 0.529227 0.071 Uiso 1 1 calc R U . . .
C6A C 0.6445(4) -0.0943(2) 0.5944(2) 0.0577(12) Uani 1 1 d . . . . .
C7A C 0.6735(4) -0.1047(2) 0.6589(2) 0.0579(12) Uani 1 1 d . . . . .
C8A C 0.7351(5) -0.1479(3) 0.6828(2) 0.0686(14) Uani 1 1 d . . . . .
H8A H 0.732376 -0.193918 0.660155 0.082 Uiso 1 1 calc R U . . .
C9A C 0.8020(5) -0.1245(3) 0.7406(2) 0.0674(14) Uani 1 1 d . . . . .
H9A H 0.842347 -0.154968 0.754913 0.081 Uiso 1 1 calc R U . . .
C10A C 0.8079(4) -0.0557(2) 0.7763(2) 0.0592(12) Uani 1 1 d . . . . .
C11A C 0.8991(5) -0.0013(3) 0.8185(2) 0.0618(12) Uani 1 1 d . . . . .
C12A C 0.9985(5) -0.0044(3) 0.8441(2) 0.0755(15) Uani 1 1 d . . . . .
H12A H 1.016588 -0.047734 0.848169 0.091 Uiso 1 1 calc R U . . .
C13A C 1.0750(5) 0.0615(3) 0.8647(3) 0.0808(17) Uani 1 1 d . . . . .
H13A H 1.140805 0.060517 0.886531 0.097 Uiso 1 1 calc R U . . .
C14A C 1.0576(4) 0.1252(3) 0.8545(2) 0.0642(13) Uani 1 1 d . . . . .
H14A H 1.112846 0.165276 0.866361 0.077 Uiso 1 1 calc R U . . .
C15A C 0.9558(4) 0.1315(2) 0.82582(18) 0.0548(11) Uani 1 1 d . . . . .
C16A C 0.9292(4) 0.1863(2) 0.79539(17) 0.0491(10) Uani 1 1 d . . . . .
C17A C 0.9921(4) 0.2547(2) 0.78613(18) 0.0507(10) Uani 1 1 d . . . . .
C18A C 0.9434(4) 0.2740(2) 0.73637(18) 0.0482(10) Uani 1 1 d . . . . .
C19A C 0.9547(3) 0.3464(2) 0.72348(18) 0.0478(10) Uani 1 1 d . . . . .
C20A C 0.9465(3) 0.3613(2) 0.66407(17) 0.0477(10) Uani 1 1 d . . . . .
C21A C 0.9642(4) 0.3129(2) 0.60560(17) 0.0465(10) Uani 1 1 d . . . . .
C22A C 0.8885(3) 0.2540(2) 0.56709(17) 0.0455(9) Uani 1 1 d . . . . .
C23A C 0.8041(3) 0.2069(2) 0.58740(18) 0.0444(9) Uani 1 1 d . . . . .
C24A C 0.7371(4) 0.1504(2) 0.54338(18) 0.0476(10) Uani 1 1 d . . . . .
C25A C 0.6350(4) -0.0206(2) 0.60018(18) 0.0514(10) Uani 1 1 d . . . . .
C26A C 0.6485(3) 0.0123(2) 0.66389(18) 0.0495(10) Uani 1 1 d . . . . .
C27A C 0.6709(4) -0.0388(2) 0.69897(19) 0.0552(11) Uani 1 1 d . . . . .
C28A C 0.7351(4) -0.0167(2) 0.75533(19) 0.0557(11) Uani 1 1 d . . . . .
C29A C 0.7776(4) 0.0593(2) 0.77745(18) 0.0515(10) Uani 1 1 d . . . . .
C30A C 0.8754(4) 0.0675(2) 0.81430(19) 0.0560(11) Uani 1 1 d . . . . .
C31A C 0.8359(4) 0.1715(2) 0.75204(18) 0.0497(10) Uani 1 1 d . . . . .
C32A C 0.8475(3) 0.2172(2) 0.70811(17) 0.0461(9) Uani 1 1 d . . . . .
C33A C 0.7883(3) 0.1928(2) 0.64961(17) 0.0463(9) Uani 1 1 d . . . . .
C34A C 0.7103(3) 0.1251(2) 0.63858(18) 0.0472(10) Uani 1 1 d . . . . .
C35A C 0.6915(3) 0.0849(2) 0.68364(18) 0.0474(10) Uani 1 1 d . . . . .
C36A C 0.7586(4) 0.1078(2) 0.74243(17) 0.0494(10) Uani 1 1 d . . . . .
C37A C 1.0948(4) 0.2920(2) 0.82472(18) 0.0508(10) Uani 1 1 d . . . . .
C38A C 1.1084(4) 0.3002(2) 0.88885(18) 0.0554(11) Uani 1 1 d . . . . .
H38A H 1.048615 0.287937 0.908901 0.066 Uiso 1 1 calc R U . . .
C39A C 1.2096(4) 0.3266(2) 0.92386(19) 0.0552(11) Uani 1 1 d . . . . .
H39A H 1.216098 0.331497 0.966727 0.066 Uiso 1 1 calc R U . . .
C40A C 1.3002(4) 0.3454(2) 0.89574(19) 0.0570(11) Uani 1 1 d . . . . .
C41A C 1.2853(4) 0.3407(3) 0.8317(2) 0.0594(12) Uani 1 1 d . . . . .
H41A H 1.344401 0.355252 0.811953 0.071 Uiso 1 1 calc R U . . .
C42A C 1.1850(4) 0.3151(2) 0.79704(19) 0.0559(11) Uani 1 1 d . . . . .
H42A H 1.177712 0.313217 0.754561 0.067 Uiso 1 1 calc R U . . .
C43A C 1.4144(4) 0.3663(3) 0.9326(2) 0.0641(13) Uani 1 1 d . . . . .
C44A C 1.4724(6) 0.3057(5) 0.9154(4) 0.138(4) Uani 1 1 d . . . . .
H44D H 1.431115 0.262881 0.923474 0.206 Uiso 1 1 calc R U . . .
H44E H 1.542284 0.316767 0.939557 0.206 Uiso 1 1 calc R U . . .
H44F H 1.480761 0.298628 0.872053 0.206 Uiso 1 1 calc R U . . .
C45A C 1.4120(5) 0.3835(5) 1.0018(2) 0.104(2) Uani 1 1 d . . . . .
H45D H 1.380218 0.424829 1.012768 0.156 Uiso 1 1 calc R U . . .
H45E H 1.484380 0.393054 1.022682 0.156 Uiso 1 1 calc R U . . .
H45F H 1.369776 0.343640 1.013888 0.156 Uiso 1 1 calc R U . . .
C46A C 1.4770(7) 0.4318(6) 0.9152(4) 0.144(4) Uani 1 1 d . . . . .
H46D H 1.486262 0.420871 0.872056 0.217 Uiso 1 1 calc R U . . .
H46E H 1.546600 0.446062 0.939868 0.217 Uiso 1 1 calc R U . . .
H46F H 1.437899 0.470027 0.922723 0.217 Uiso 1 1 calc R U . . .
C47A C 0.9628(3) 0.4038(2) 0.77420(18) 0.0486(10) Uani 1 1 d . . . . .
H47A H 0.970052 0.395575 0.814194 0.058 Uiso 1 1 calc R U . . .
C48A C 0.9601(4) 0.4727(2) 0.76641(18) 0.0513(10) Uani 1 1 d . . . . .
H48A H 0.966976 0.509356 0.801264 0.062 Uiso 1 1 calc R U . . .
C49A C 0.9476(4) 0.4879(2) 0.70811(19) 0.0522(10) Uani 1 1 d . . . . .
C50A C 0.9425(4) 0.4310(2) 0.65798(18) 0.0502(10) Uani 1 1 d . . . . .
H50A H 0.936049 0.439888 0.618185 0.060 Uiso 1 1 calc R U . . .
C51A C 0.9371(4) 0.5626(2) 0.69778(19) 0.0555(11) Uani 1 1 d . . . . .
C52A C 0.8192(5) 0.5610(3) 0.6772(3) 0.0714(14) Uani 1 1 d . . . . .
H52D H 0.796160 0.527282 0.638472 0.107 Uiso 1 1 calc R U . . .
H52E H 0.810516 0.607659 0.672108 0.107 Uiso 1 1 calc R U . . .
H52F H 0.776223 0.547116 0.708053 0.107 Uiso 1 1 calc R U . . .
C53A C 1.0049(4) 0.5832(3) 0.6476(2) 0.0660(13) Uani 1 1 d . . . . .
H53D H 1.080173 0.587760 0.661728 0.099 Uiso 1 1 calc R U . . .
H53E H 0.992056 0.627922 0.639438 0.099 Uiso 1 1 calc R U . . .
H53F H 0.984846 0.546855 0.610230 0.099 Uiso 1 1 calc R U . . .
C54A C 0.9763(5) 0.6198(3) 0.7575(2) 0.0771(16) Uani 1 1 d . . . . .
H54D H 0.931429 0.610342 0.788879 0.116 Uiso 1 1 calc R U . . .
H54E H 0.972181 0.666013 0.749393 0.116 Uiso 1 1 calc R U . . .
H54F H 1.049789 0.618863 0.771683 0.116 Uiso 1 1 calc R U . . .
C55A C 1.0592(4) 0.3364(2) 0.58334(18) 0.0514(10) Uani 1 1 d . . . . .
H55A H 1.109664 0.372754 0.609671 0.062 Uiso 1 1 calc R U . . .
C56A C 1.0859(4) 0.3101(2) 0.52456(18) 0.0510(10) Uani 1 1 d . . . . .
C57A C 1.0041(4) 0.2627(2) 0.48401(18) 0.0499(10) Uani 1 1 d . . . . .
H57A H 1.014959 0.247887 0.442889 0.060 Uiso 1 1 calc R U . . .
C58A C 0.9047(3) 0.2361(2) 0.50314(17) 0.0460(9) Uani 1 1 d . . . . .
C59A C 1.1980(4) 0.3344(2) 0.5084(2) 0.0552(11) Uani 1 1 d . . . . .
C60A C 1.2135(4) 0.2964(3) 0.4432(2) 0.0647(13) Uani 1 1 d . . . . .
H60D H 1.196032 0.245616 0.439668 0.097 Uiso 1 1 calc R U . . .
H60E H 1.287296 0.310081 0.436405 0.097 Uiso 1 1 calc R U . . .
H60F H 1.166711 0.309687 0.412825 0.097 Uiso 1 1 calc R U . . .
C61A C 1.2180(5) 0.4153(3) 0.5106(2) 0.0689(13) Uani 1 1 d . . . . .
H61D H 1.165304 0.425191 0.481294 0.103 Uiso 1 1 calc R U . . .
H61E H 1.289167 0.430641 0.500428 0.103 Uiso 1 1 calc R U . . .
H61F H 1.211860 0.440394 0.551635 0.103 Uiso 1 1 calc R U . . .
C62A C 1.2809(4) 0.3179(3) 0.5561(2) 0.0674(13) Uani 1 1 d . . . . .
H62D H 1.279667 0.347139 0.596189 0.101 Uiso 1 1 calc R U . . .
H62E H 1.351870 0.328022 0.543822 0.101 Uiso 1 1 calc R U . . .
H62F H 1.262832 0.268456 0.557891 0.101 Uiso 1 1 calc R U . . .
C63A C 0.8162(4) 0.1916(2) 0.45785(17) 0.0469(10) Uani 1 1 d . . . . .
C64A C 0.7313(4) 0.1500(2) 0.47830(18) 0.0492(10) Uani 1 1 d . . . . .
C65A C 0.6399(4) 0.1133(2) 0.43511(18) 0.0499(10) Uani 1 1 d . . . . .
H65A H 0.581676 0.086632 0.448470 0.060 Uiso 1 1 calc R U . . .
C66A C 0.6369(4) 0.1170(2) 0.37351(19) 0.0526(11) Uani 1 1 d . . . . .
H66A H 0.576268 0.092562 0.345941 0.063 Uiso 1 1 calc R U . . .
C67A C 0.7230(4) 0.1566(2) 0.35106(19) 0.0548(11) Uani 1 1 d . . . . .
C68A C 0.8107(4) 0.1932(2) 0.39392(18) 0.0541(11) Uani 1 1 d . . . . .
H68A H 0.868355 0.220015 0.380221 0.065 Uiso 1 1 calc R U . . .
C69A C 0.7147(4) 0.1616(2) 0.28330(19) 0.0649(13) Uani 1 1 d D U . . .
C70A C 0.6168(6) 0.1963(4) 0.2689(3) 0.089(2) Uani 0.791(8) 1 d D U P C 1
H70D H 0.551951 0.167302 0.276556 0.133 Uiso 0.791(8) 1 calc R U P C 1
H70E H 0.610525 0.199925 0.226131 0.133 Uiso 0.791(8) 1 calc R U P C 1
H70F H 0.627266 0.243120 0.294993 0.133 Uiso 0.791(8) 1 calc R U P C 1
C71A C 0.6952(8) 0.0885(3) 0.2404(3) 0.086(3) Uani 0.791(8) 1 d D U P C 1
H71D H 0.755621 0.066109 0.247404 0.129 Uiso 0.791(8) 1 calc R U P C 1
H71E H 0.686873 0.093508 0.198044 0.129 Uiso 0.791(8) 1 calc R U P C 1
H71F H 0.630693 0.059572 0.248563 0.129 Uiso 0.791(8) 1 calc R U P C 1
C72A C 0.8140(7) 0.2083(5) 0.2673(3) 0.093(3) Uani 0.791(8) 1 d D U P C 1
H72D H 0.826529 0.254990 0.293835 0.139 Uiso 0.791(8) 1 calc R U P C 1
H72E H 0.801885 0.212214 0.224771 0.139 Uiso 0.791(8) 1 calc R U P C 1
H72F H 0.876020 0.187015 0.273165 0.139 Uiso 0.791(8) 1 calc R U P C 1
C73 C 0.0262(16) 0.0813(10) 0.5715(8) 0.087(5) Uani 0.44(2) 1 d D U P A 2
H73A H 0.034471 0.131942 0.586486 0.130 Uiso 0.44(2) 1 calc R U P A 2
H73B H -0.048411 0.061079 0.556523 0.130 Uiso 0.44(2) 1 calc R U P A 2
H73C H 0.069237 0.072362 0.538278 0.130 Uiso 0.44(2) 1 calc R U P A 2
C1B C -0.0124(11) 0.0583(12) 0.6743(7) 0.083(5) Uani 0.44(2) 1 d D U P A 2
H1BA H 0.014301 0.043152 0.710427 0.125 Uiso 0.44(2) 1 calc R U P A 2
H1BB H -0.083413 0.030752 0.658254 0.125 Uiso 0.44(2) 1 calc R U P A 2
H1BC H -0.015878 0.108000 0.685163 0.125 Uiso 0.44(2) 1 calc R U P A 2
C1C C 0.0537(15) -0.0331(5) 0.5995(10) 0.076(5) Uani 0.44(2) 1 d D U P A 2
H1CA H 0.104268 -0.040544 0.570210 0.114 Uiso 0.44(2) 1 calc R U P A 2
H1CB H -0.018455 -0.053201 0.579330 0.114 Uiso 0.44(2) 1 calc R U P A 2
H1CC H 0.068914 -0.055779 0.633185 0.114 Uiso 0.44(2) 1 calc R U P A 2
C72B C 0.8077(15) 0.1264(14) 0.2596(11) 0.090(8) Uani 0.209(8) 1 d D U P C 2
H72G H 0.874889 0.151150 0.284041 0.136 Uiso 0.209(8) 1 calc R U P C 2
H72H H 0.811425 0.128747 0.216930 0.136 Uiso 0.209(8) 1 calc R U P C 2
H72I H 0.794727 0.077300 0.263147 0.136 Uiso 0.209(8) 1 calc R U P C 2
C70B C 0.731(2) 0.2395(6) 0.2784(13) 0.095(8) Uani 0.209(8) 1 d D U P C 2
H70G H 0.679682 0.262054 0.300659 0.143 Uiso 0.209(8) 1 d R U P C 2
H70H H 0.719122 0.242094 0.235519 0.143 Uiso 0.209(8) 1 d R U P C 2
H70I H 0.802762 0.263394 0.295839 0.143 Uiso 0.209(8) 1 d R U P C 2
C71B C 0.6097(14) 0.1172(13) 0.2449(11) 0.083(7) Uani 0.209(8) 1 d D U P C 2
H71G H 0.603067 0.068310 0.248581 0.124 Uiso 0.209(8) 1 calc R U P C 2
H71H H 0.611034 0.119852 0.202153 0.124 Uiso 0.209(8) 1 calc R U P C 2
H71I H 0.549172 0.135569 0.260017 0.124 Uiso 0.209(8) 1 calc R U P C 2
C74 C 0.843(3) 0.8083(19) 0.8559(11) 0.111(10) Uani 0.173(8) 1 d D U P B 2
H74A H 0.895729 0.793666 0.830392 0.167 Uiso 0.173(8) 1 calc R U P B 2
H74B H 0.857593 0.859487 0.868629 0.167 Uiso 0.173(8) 1 calc R U P B 2
H74C H 0.772051 0.792448 0.832680 0.167 Uiso 0.173(8) 1 calc R U P B 2
C1D C 0.9518(16) 0.8112(17) 0.9578(13) 0.085(9) Uani 0.173(8) 1 d D U P B 2
H1DA H 0.951349 0.791760 0.994433 0.128 Uiso 0.173(8) 1 d R U P B 2
H1DB H 0.955379 0.861790 0.968973 0.128 Uiso 0.173(8) 1 d R U P B 2
H1DC H 1.013609 0.801930 0.937683 0.128 Uiso 0.173(8) 1 d R U P B 2
C1E C 0.7548(18) 0.7945(17) 0.9505(13) 0.095(9) Uani 0.173(8) 1 d D U P B 2
H1EA H 0.686413 0.770350 0.927213 0.143 Uiso 0.173(8) 1 calc R U P B 2
H1EB H 0.758221 0.845189 0.958319 0.143 Uiso 0.173(8) 1 calc R U P B 2
H1EC H 0.762434 0.779674 0.989314 0.143 Uiso 0.173(8) 1 calc R U P 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
C75 C76 1.456(5) . ?
C75 C24 1.467(6) . ?
C75 C34 1.412(6) . ?
C76 C77 1.437(6) . ?
C76 C25 1.407(6) . ?
C77 H77 0.9300 . ?
C77 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(7) . ?
C6 C7 1.493(7) . ?
C6 C25 1.433(6) . ?
C7 C8 1.395(7) . ?
C7 C27 1.417(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.435(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(7) . ?
C10 C11 1.509(7) . ?
C10 C28 1.404(7) . ?
C11 C12 1.369(8) . ?
C11 C30 1.431(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.406(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.431(7) . ?
C15 C16 1.461(6) . ?
C15 C30 1.425(6) . ?
C16 C17 1.478(6) . ?
C16 C31 1.401(6) . ?
C17 C18 1.384(6) . ?
C17 C37 1.472(6) . ?
C18 C19 1.462(6) . ?
C18 C32 1.487(5) . ?
C19 C20 1.406(6) . ?
C19 C47 1.405(5) . ?
C20 C21 1.505(6) . ?
C20 C50 1.398(6) . ?
C21 C22 1.437(5) . ?
C21 C55 1.379(6) . ?
C22 C23 1.422(6) . ?
C22 C58 1.449(6) . ?
C23 C24 1.406(5) . ?
C23 C33 1.484(6) . ?
C24 C64 1.440(6) . ?
C25 C26 1.420(6) . ?
C26 C27 1.423(6) . ?
C26 C35 1.388(5) . ?
C27 C28 1.387(6) . ?
C28 C29 1.433(6) . ?
C29 C30 1.409(6) . ?
C29 C36 1.375(6) . ?
C31 C32 1.451(6) . ?
C31 C36 1.391(6) . ?
C32 C33 1.390(6) . ?
C33 C34 1.471(6) . ?
C34 C35 1.396(6) . ?
C35 C36 1.429(6) . ?
C37 C38 1.394(6) . ?
C37 C42 1.383(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(7) . ?
C40 C41 1.403(6) . ?
C40 C43 1.536(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.543(8) . ?
C43 C45 1.534(7) . ?
C43 C46 1.524(8) . ?
C43 C73 1.540(8) . ?
C43 C1B 1.534(8) . ?
C43 C1C 1.529(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.390(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(6) . ?
C49 C50 1.397(5) . ?
C49 C51 1.537(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.527(7) . ?
C51 C53 1.523(7) . ?
C51 C54 1.543(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.405(6) . ?
C56 C57 1.384(6) . ?
C56 C59 1.509(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.385(6) . ?
C58 C63 1.472(6) . ?
C59 C60 1.534(6) . ?
C59 C61 1.541(6) . ?
C59 C62 1.540(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.388(7) . ?
C63 C68 1.415(6) . ?
C64 C65 1.416(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.381(6) . ?
C66 H66 0.9300 . ?
C66 C67 1.387(7) . ?
C67 C68 1.379(6) . ?
C67 C69 1.547(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.546(7) . ?
C69 C71 1.515(6) . ?
C69 C72 1.523(7) . ?
C69 C74 1.523(9) . ?
C69 C1D 1.546(9) . ?
C69 C1E 1.551(9) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C1A C2A 1.458(6) . ?
C1A C24A 1.474(6) . ?
C1A C34A 1.410(5) . ?
C2A C3A 1.431(6) . ?
C2A C25A 1.408(6) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(6) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.407(6) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.374(6) . ?
C6A C7A 1.503(6) . ?
C6A C25A 1.442(6) . ?
C7A C8A 1.389(7) . ?
C7A C27A 1.417(6) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.416(7) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.401(7) . ?
C10A C11A 1.525(7) . ?
C10A C28A 1.395(7) . ?
C11A C12A 1.351(8) . ?
C11A C30A 1.440(7) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.433(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.353(8) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.421(7) . ?
C15A C16A 1.438(6) . ?
C15A C30A 1.428(6) . ?
C16A C17A 1.488(6) . ?
C16A C31A 1.405(6) . ?
C17A C18A 1.363(6) . ?
C17A C37A 1.477(6) . ?
C18A C19A 1.476(6) . ?
C18A C32A 1.488(6) . ?
C19A C20A 1.400(6) . ?
C19A C47A 1.405(6) . ?
C20A C21A 1.505(6) . ?
C20A C50A 1.398(6) . ?
C21A C22A 1.432(5) . ?
C21A C55A 1.377(6) . ?
C22A C23A 1.444(6) . ?
C22A C58A 1.433(5) . ?
C23A C24A 1.410(5) . ?
C23A C33A 1.480(6) . ?
C24A C64A 1.435(6) . ?
C25A C26A 1.413(6) . ?
C26A C27A 1.426(6) . ?
C26A C35A 1.391(6) . ?
C27A C28A 1.376(6) . ?
C28A C29A 1.454(6) . ?
C29A C30A 1.388(7) . ?
C29A C36A 1.371(6) . ?
C31A C32A 1.441(6) . ?
C31A C36A 1.405(6) . ?
C32A C33A 1.389(5) . ?
C33A C34A 1.466(6) . ?
C34A C35A 1.394(6) . ?
C35A C36A 1.436(6) . ?
C37A C38A 1.389(6) . ?
C37A C42A 1.390(6) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.394(6) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.381(7) . ?
C40A C41A 1.395(6) . ?
C40A C43A 1.542(7) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.381(6) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.502(9) . ?
C43A C45A 1.507(7) . ?
C43A C46A 1.514(9) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A H47A 0.9300 . ?
C47A C48A 1.389(6) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.382(6) . ?
C49A C50A 1.396(6) . ?
C49A C51A 1.541(6) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.515(7) . ?
C51A C53A 1.535(7) . ?
C51A C54A 1.534(6) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55A 0.9300 . ?
C55A C56A 1.396(6) . ?
C56A C57A 1.382(6) . ?
C56A C59A 1.513(6) . ?
C57A H57A 0.9300 . ?
C57A C58A 1.408(6) . ?
C58A C63A 1.461(5) . ?
C59A C60A 1.533(6) . ?
C59A C61A 1.541(7) . ?
C59A C62A 1.540(7) . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A C64A 1.393(6) . ?
C63A C68A 1.418(6) . ?
C64A C65A 1.419(6) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.377(6) . ?
C66A H66A 0.9300 . ?
C66A C67A 1.407(7) . ?
C67A C68A 1.384(6) . ?
C67A C69A 1.518(6) . ?
C68A H68A 0.9300 . ?
C69A C70A 1.550(7) . ?
C69A C71A 1.516(6) . ?
C69A C72A 1.529(7) . ?
C69A C72B 1.544(9) . ?
C69A C70B 1.520(9) . ?
C69A C71B 1.533(8) . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C72B H72G 0.9600 . ?
C72B H72H 0.9600 . ?
C72B H72I 0.9600 . ?
C70B H70G 0.9600 . ?
C70B H70H 0.9600 . ?
C70B H70I 0.9599 . ?
C71B H71G 0.9600 . ?
C71B H71H 0.9600 . ?
C71B H71I 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C1D H1DA 0.9601 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?

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
C76 C75 C24 132.1(4) . . ?
C34 C75 C76 118.9(4) . . ?
C34 C75 C24 105.4(3) . . ?
C77 C76 C75 127.9(4) . . ?
C25 C76 C75 116.5(4) . . ?
C25 C76 C77 113.9(4) . . ?
C76 C77 H77 119.9 . . ?
C4 C77 C76 120.1(4) . . ?
C4 C77 H77 119.9 . . ?
C77 C4 H4 118.1 . . ?
C77 C4 C5 123.8(4) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 134.3(4) . . ?
C5 C6 C25 116.4(4) . . ?
C25 C6 C7 107.5(4) . . ?
C8 C7 C6 134.3(5) . . ?
C8 C7 C27 116.3(4) . . ?
C27 C7 C6 105.0(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 133.4(5) . . ?
C28 C10 C9 116.6(4) . . ?
C28 C10 C11 105.0(4) . . ?
C12 C11 C10 134.5(5) . . ?
C12 C11 C30 117.0(4) . . ?
C30 C11 C10 107.3(4) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.7(5) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 130.0(4) . . ?
C30 C15 C14 113.4(4) . . ?
C30 C15 C16 115.5(4) . . ?
C15 C16 C17 134.1(4) . . ?
C31 C16 C15 118.5(4) . . ?
C31 C16 C17 105.8(4) . . ?
C18 C17 C16 109.6(4) . . ?
C18 C17 C37 125.7(4) . . ?
C37 C17 C16 124.7(4) . . ?
C17 C18 C19 128.2(3) . . ?
C17 C18 C32 108.0(4) . . ?
C19 C18 C32 120.7(4) . . ?
C20 C19 C18 125.1(3) . . ?
C47 C19 C18 117.8(4) . . ?
C47 C19 C20 116.9(4) . . ?
C19 C20 C21 126.1(4) . . ?
C50 C20 C19 119.2(3) . . ?
C50 C20 C21 114.0(4) . . ?
C22 C21 C20 126.6(4) . . ?
C55 C21 C20 112.9(3) . . ?
C55 C21 C22 119.6(4) . . ?
C21 C22 C58 114.7(4) . . ?
C23 C22 C21 127.4(4) . . ?
C23 C22 C58 117.6(3) . . ?
C22 C23 C33 131.0(3) . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 C33 106.9(3) . . ?
C23 C24 C75 111.1(4) . . ?
C23 C24 C64 120.4(4) . . ?
C64 C24 C75 128.5(3) . . ?
C76 C25 C6 125.7(4) . . ?
C76 C25 C26 122.3(4) . . ?
C26 C25 C6 108.6(4) . . ?
C25 C26 C27 107.7(4) . . ?
C35 C26 C25 120.3(4) . . ?
C35 C26 C27 123.0(4) . . ?
C7 C27 C26 110.9(4) . . ?
C28 C27 C7 121.5(4) . . ?
C28 C27 C26 118.9(4) . . ?
C10 C28 C29 110.6(4) . . ?
C27 C28 C10 122.4(4) . . ?
C27 C28 C29 117.9(4) . . ?
C30 C29 C28 108.2(4) . . ?
C36 C29 C28 123.1(4) . . ?
C36 C29 C30 120.5(4) . . ?
C15 C30 C11 124.9(4) . . ?
C29 C30 C11 108.6(4) . . ?
C29 C30 C15 122.7(4) . . ?
C16 C31 C32 110.4(4) . . ?
C36 C31 C16 124.0(4) . . ?
C36 C31 C32 123.8(4) . . ?
C31 C32 C18 104.7(3) . . ?
C33 C32 C18 135.4(4) . . ?
C33 C32 C31 118.1(3) . . ?
C32 C33 C23 134.8(4) . . ?
C32 C33 C34 117.3(4) . . ?
C34 C33 C23 105.6(3) . . ?
C75 C34 C33 110.4(4) . . ?
C35 C34 C75 122.9(3) . . ?
C35 C34 C33 123.4(4) . . ?
C26 C35 C34 118.1(4) . . ?
C26 C35 C36 117.9(4) . . ?
C34 C35 C36 118.5(4) . . ?
C29 C36 C31 117.9(4) . . ?
C29 C36 C35 119.0(4) . . ?
C31 C36 C35 118.2(4) . . ?
C38 C37 C17 122.1(4) . . ?
C42 C37 C17 120.9(4) . . ?
C42 C37 C38 116.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(4) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 116.5(4) . . ?
C39 C40 C43 122.3(4) . . ?
C41 C40 C43 121.2(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.5(4) . . ?
C41 C42 H42 118.8 . . ?
C40 C43 C44 106.7(6) . . ?
C40 C43 C73 107.6(7) . . ?
C45 C43 C40 109.2(6) . . ?
C45 C43 C44 105.7(8) . . ?
C46 C43 C40 114.5(6) . . ?
C46 C43 C44 110.2(9) . . ?
C46 C43 C45 110.2(8) . . ?
C1B C43 C40 109.8(6) . . ?
C1B C43 C73 107.4(11) . . ?
C1C C43 C40 113.9(7) . . ?
C1C C43 C73 108.9(10) . . ?
C1C C43 C1B 109.0(10) . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C19 C47 H47 118.7 . . ?
C48 C47 C19 122.6(4) . . ?
C48 C47 H47 118.7 . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.2(3) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C50 115.9(4) . . ?
C48 C49 C51 123.4(3) . . ?
C50 C49 C51 120.7(4) . . ?
C20 C50 H50 118.0 . . ?
C49 C50 C20 124.1(4) . . ?
C49 C50 H50 118.0 . . ?
C49 C51 C54 111.4(4) . . ?
C52 C51 C49 108.7(4) . . ?
C52 C51 C54 108.3(4) . . ?
C53 C51 C49 111.0(4) . . ?
C53 C51 C52 109.1(4) . . ?
C53 C51 C54 108.3(4) . . ?
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 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C55 H55 117.7 . . ?
C21 C55 C56 124.6(4) . . ?
C56 C55 H55 117.7 . . ?
C55 C56 C59 120.4(4) . . ?
C57 C56 C55 115.2(4) . . ?
C57 C56 C59 124.3(4) . . ?
C56 C57 H57 118.5 . . ?
C56 C57 C58 123.0(4) . . ?
C58 C57 H57 118.5 . . ?
C22 C58 C63 117.8(4) . . ?
C57 C58 C22 121.0(4) . . ?
C57 C58 C63 121.2(4) . . ?
C56 C59 C60 112.1(4) . . ?
C56 C59 C61 109.1(4) . . ?
C56 C59 C62 109.5(4) . . ?
C60 C59 C61 107.6(4) . . ?
C60 C59 C62 108.3(4) . . ?
C62 C59 C61 110.3(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C58 120.2(4) . . ?
C64 C63 C68 118.7(4) . . ?
C68 C63 C58 121.0(4) . . ?
C63 C64 C24 118.0(4) . . ?
C63 C64 C65 119.2(4) . . ?
C65 C64 C24 122.6(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.3(4) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.4 . . ?
C65 C66 C67 121.1(4) . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C69 119.5(4) . . ?
C68 C67 C66 118.6(4) . . ?
C68 C67 C69 121.9(5) . . ?
C63 C68 H68 119.0 . . ?
C67 C68 C63 122.0(5) . . ?
C67 C68 H68 119.0 . . ?
C67 C69 C1E 101.8(13) . . ?
C70 C69 C67 108.0(5) . . ?
C71 C69 C67 110.2(4) . . ?
C71 C69 C70 109.2(6) . . ?
C71 C69 C72 110.4(6) . . ?
C72 C69 C67 113.3(4) . . ?
C72 C69 C70 105.5(6) . . ?
C74 C69 C67 118.3(15) . . ?
C74 C69 C1D 110.7(13) . . ?
C74 C69 C1E 108.6(13) . . ?
C1D C69 C67 111.7(13) . . ?
C1D C69 C1E 104.4(11) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2A C1A C24A 131.2(4) . . ?
C34A C1A C2A 119.2(4) . . ?
C34A C1A C24A 105.6(3) . . ?
C3A C2A C1A 128.2(4) . . ?
C25A C2A C1A 115.9(3) . . ?
C25A C2A C3A 114.2(4) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.2(4) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 118.2 . . ?
C3A C4A C5A 123.6(4) . . ?
C5A C4A H4A 118.2 . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A C4A 118.8(4) . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A C7A 134.2(5) . . ?
C5A C6A C25A 116.9(4) . . ?
C25A C6A C7A 107.0(4) . . ?
C8A C7A C6A 133.4(5) . . ?
C8A C7A C27A 115.9(4) . . ?
C27A C7A C6A 105.4(4) . . ?
C7A C8A H8A 118.9 . . ?
C7A C8A C9A 122.3(5) . . ?
C9A C8A H8A 118.9 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.6(5) . . ?
C10A C9A H9A 119.7 . . ?
C9A C10A C11A 133.3(5) . . ?
C28A C10A C9A 116.0(4) . . ?
C28A C10A C11A 106.2(4) . . ?
C12A C11A C10A 134.0(5) . . ?
C12A C11A C30A 118.7(5) . . ?
C30A C11A C10A 105.3(4) . . ?
C11A C12A H12A 121.3 . . ?
C11A C12A C13A 117.5(5) . . ?
C13A C12A H12A 121.3 . . ?
C12A C13A H13A 118.0 . . ?
C14A C13A C12A 124.0(5) . . ?
C14A C13A H13A 118.0 . . ?
C13A C14A H14A 119.6 . . ?
C13A C14A C15A 120.9(5) . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A C16A 129.2(4) . . ?
C14A C15A C30A 114.1(4) . . ?
C30A C15A C16A 115.2(4) . . ?
C15A C16A C17A 133.7(4) . . ?
C31A C16A C15A 119.8(4) . . ?
C31A C16A C17A 104.6(4) . . ?
C18A C17A C16A 110.0(4) . . ?
C18A C17A C37A 127.0(4) . . ?
C37A C17A C16A 122.9(4) . . ?
C17A C18A C19A 127.3(4) . . ?
C17A C18A C32A 108.4(4) . . ?
C19A C18A C32A 121.2(4) . . ?
C20A C19A C18A 124.8(3) . . ?
C20A C19A C47A 117.3(4) . . ?
C47A C19A C18A 117.6(4) . . ?
C19A C20A C21A 125.5(4) . . ?
C50A C20A C19A 119.1(4) . . ?
C50A C20A C21A 114.2(3) . . ?
C22A C21A C20A 127.6(4) . . ?
C55A C21A C20A 113.6(3) . . ?
C55A C21A C22A 118.0(4) . . ?
C21A C22A C23A 126.5(3) . . ?
C21A C22A C58A 116.4(4) . . ?
C58A C22A C23A 116.8(3) . . ?
C22A C23A C33A 131.2(3) . . ?
C24A C23A C22A 119.3(3) . . ?
C24A C23A C33A 107.3(3) . . ?
C23A C24A C1A 110.3(3) . . ?
C23A C24A C64A 120.8(4) . . ?
C64A C24A C1A 128.9(3) . . ?
C2A C25A C6A 124.9(4) . . ?
C2A C25A C26A 122.8(4) . . ?
C26A C25A C6A 108.6(4) . . ?
C25A C26A C27A 108.4(4) . . ?
C35A C26A C25A 120.4(4) . . ?
C35A C26A C27A 122.5(4) . . ?
C7A C27A C26A 110.5(4) . . ?
C28A C27A C7A 121.0(5) . . ?
C28A C27A C26A 120.0(4) . . ?
C10A C28A C29A 110.0(4) . . ?
C27A C28A C10A 123.2(4) . . ?
C27A C28A C29A 118.0(4) . . ?
C30A C29A C28A 107.9(4) . . ?
C36A C29A C28A 121.5(4) . . ?
C36A C29A C30A 121.8(4) . . ?
C15A C30A C11A 123.5(5) . . ?
C29A C30A C11A 110.3(4) . . ?
C29A C30A C15A 122.4(4) . . ?
C16A C31A C32A 110.7(4) . . ?
C36A C31A C16A 122.6(4) . . ?
C36A C31A C32A 124.1(4) . . ?
C31A C32A C18A 104.4(3) . . ?
C33A C32A C18A 135.8(4) . . ?
C33A C32A C31A 118.1(4) . . ?
C32A C33A C23A 134.1(4) . . ?
C32A C33A C34A 117.6(4) . . ?
C34A C33A C23A 105.7(3) . . ?
C1A C34A C33A 110.6(3) . . ?
C35A C34A C1A 122.8(4) . . ?
C35A C34A C33A 123.7(3) . . ?
C26A C35A C34A 118.1(4) . . ?
C26A C35A C36A 117.4(4) . . ?
C34A C35A C36A 118.2(4) . . ?
C29A C36A C31A 117.2(4) . . ?
C29A C36A C35A 120.5(4) . . ?
C31A C36A C35A 117.7(4) . . ?
C38A C37A C17A 122.1(4) . . ?
C38A C37A C42A 117.3(4) . . ?
C42A C37A C17A 120.3(4) . . ?
C37A C38A H38A 119.2 . . ?
C37A C38A C39A 121.5(4) . . ?
C39A C38A H38A 119.2 . . ?
C38A C39A H39A 119.5 . . ?
C40A C39A C38A 120.9(4) . . ?
C40A C39A H39A 119.5 . . ?
C39A C40A C41A 117.4(4) . . ?
C39A C40A C43A 121.6(4) . . ?
C41A C40A C43A 121.0(4) . . ?
C40A C41A H41A 119.1 . . ?
C42A C41A C40A 121.7(4) . . ?
C42A C41A H41A 119.1 . . ?
C37A C42A H42A 119.5 . . ?
C41A C42A C37A 120.9(4) . . ?
C41A C42A H42A 119.5 . . ?
C44A C43A C40A 108.4(4) . . ?
C44A C43A C45A 110.0(6) . . ?
C44A C43A C46A 108.4(7) . . ?
C45A C43A C40A 112.5(4) . . ?
C45A C43A C46A 107.6(5) . . ?
C46A C43A C40A 109.9(5) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C19A C47A H47A 119.0 . . ?
C48A C47A C19A 122.0(4) . . ?
C48A C47A H47A 119.0 . . ?
C47A C48A H48A 119.2 . . ?
C49A C48A C47A 121.6(4) . . ?
C49A C48A H48A 119.2 . . ?
C48A C49A C50A 116.1(4) . . ?
C48A C49A C51A 122.9(4) . . ?
C50A C49A C51A 121.0(4) . . ?
C20A C50A H50A 118.1 . . ?
C49A C50A C20A 123.8(4) . . ?
C49A C50A H50A 118.1 . . ?
C52A C51A C49A 108.2(4) . . ?
C52A C51A C53A 109.1(4) . . ?
C52A C51A C54A 109.7(4) . . ?
C53A C51A C49A 111.1(4) . . ?
C54A C51A C49A 111.1(4) . . ?
C54A C51A C53A 107.6(4) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51A C54A H54D 109.5 . . ?
C51A C54A H54E 109.5 . . ?
C51A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C21A C55A H55A 117.3 . . ?
C21A C55A C56A 125.4(4) . . ?
C56A C55A H55A 117.3 . . ?
C55A C56A C59A 120.2(4) . . ?
C57A C56A C55A 115.7(4) . . ?
C57A C56A C59A 124.1(4) . . ?
C56A C57A H57A 119.0 . . ?
C56A C57A C58A 121.9(4) . . ?
C58A C57A H57A 119.0 . . ?
C22A C58A C63A 119.3(4) . . ?
C57A C58A C22A 120.2(3) . . ?
C57A C58A C63A 120.4(3) . . ?
C56A C59A C60A 112.3(4) . . ?
C56A C59A C61A 109.5(4) . . ?
C56A C59A C62A 108.4(4) . . ?
C60A C59A C61A 107.9(4) . . ?
C60A C59A C62A 108.7(4) . . ?
C62A C59A C61A 109.9(4) . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C59A C62A H62D 109.5 . . ?
C59A C62A H62E 109.5 . . ?
C59A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C64A C63A C58A 119.3(3) . . ?
C64A C63A C68A 118.8(4) . . ?
C68A C63A C58A 121.7(4) . . ?
C63A C64A C24A 118.1(4) . . ?
C63A C64A C65A 119.0(4) . . ?
C65A C64A C24A 122.8(4) . . ?
C64A C65A H65A 119.8 . . ?
C66A C65A C64A 120.3(4) . . ?
C66A C65A H65A 119.8 . . ?
C65A C66A H66A 119.0 . . ?
C65A C66A C67A 121.9(4) . . ?
C67A C66A H66A 119.0 . . ?
C66A C67A C69A 120.3(4) . . ?
C68A C67A C66A 117.1(4) . . ?
C68A C67A C69A 122.5(4) . . ?
C63A C68A H68A 118.6 . . ?
C67A C68A C63A 122.7(4) . . ?
C67A C68A H68A 118.6 . . ?
C67A C69A C70A 108.4(4) . . ?
C67A C69A C72A 113.4(4) . . ?
C67A C69A C72B 103.0(10) . . ?
C67A C69A C70B 109.9(11) . . ?
C67A C69A C71B 113.1(11) . . ?
C71A C69A C67A 111.7(4) . . ?
C71A C69A C70A 107.4(5) . . ?
C71A C69A C72A 108.8(6) . . ?
C72A C69A C70A 106.8(6) . . ?
C70B C69A C72B 111.9(12) . . ?
C70B C69A C71B 111.8(11) . . ?
C71B C69A C72B 106.8(11) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71D 109.5 . . ?
C69A C71A H71E 109.5 . . ?
C69A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69A C72A H72D 109.5 . . ?
C69A C72A H72E 109.5 . . ?
C69A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C43 C73 H73A 109.5 . . ?
C43 C73 H73B 109.5 . . ?
C43 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C43 C1B H1BA 109.5 . . ?
C43 C1B H1BB 109.5 . . ?
C43 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C43 C1C H1CA 109.5 . . ?
C43 C1C H1CB 109.5 . . ?
C43 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C69A C72B H72G 109.5 . . ?
C69A C72B H72H 109.5 . . ?
C69A C72B H72I 109.5 . . ?
H72G C72B H72H 109.5 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 109.5 . . ?
C69A C70B H70G 109.5 . . ?
C69A C70B H70H 109.4 . . ?
C69A C70B H70I 109.4 . . ?
H70G C70B H70H 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C69A C71B H71G 109.5 . . ?
C69A C71B H71H 109.5 . . ?
C69A C71B H71I 109.5 . . ?
H71G C71B H71H 109.5 . . ?
H71G C71B H71I 109.5 . . ?
H71H C71B H71I 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C1D H1DA 109.4 . . ?
C69 C1D H1DB 109.5 . . ?
C69 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C69 C1E H1EA 109.5 . . ?
C69 C1E H1EB 109.5 . . ?
C69 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 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
C75 C76 C77 C4 159.7(5) . . . . ?
C75 C76 C25 C6 -153.8(4) . . . . ?
C75 C76 C25 C26 2.8(7) . . . . ?
C75 C24 C64 C63 -156.7(4) . . . . ?
C75 C24 C64 C65 27.6(7) . . . . ?
C75 C34 C35 C26 0.4(7) . . . . ?
C75 C34 C35 C36 153.7(4) . . . . ?
C76 C75 C24 C23 -149.2(5) . . . . ?
C76 C75 C24 C64 27.9(8) . . . . ?
C76 C75 C34 C33 153.0(4) . . . . ?
C76 C75 C34 C35 -7.4(7) . . . . ?
C76 C77 C4 C5 -2.5(7) . . . . ?
C76 C25 C26 C27 -158.2(4) . . . . ?
C76 C25 C26 C35 -10.1(7) . . . . ?
C77 C76 C25 C6 12.7(7) . . . . ?
C77 C76 C25 C26 169.3(4) . . . . ?
C77 C4 C5 C6 3.2(8) . . . . ?
C4 C5 C6 C7 -158.7(5) . . . . ?
C4 C5 C6 C25 3.7(7) . . . . ?
C5 C6 C7 C8 14.6(10) . . . . ?
C5 C6 C7 C27 169.1(6) . . . . ?
C5 C6 C25 C76 -12.3(7) . . . . ?
C5 C6 C25 C26 -171.6(4) . . . . ?
C6 C7 C8 C9 143.7(6) . . . . ?
C6 C7 C27 C26 -4.5(6) . . . . ?
C6 C7 C27 C28 -151.8(5) . . . . ?
C6 C25 C26 C27 2.0(5) . . . . ?
C6 C25 C26 C35 150.1(4) . . . . ?
C7 C6 C25 C76 154.6(4) . . . . ?
C7 C6 C25 C26 -4.7(5) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
C7 C27 C28 C10 0.0(8) . . . . ?
C7 C27 C28 C29 144.0(5) . . . . ?
C8 C7 C27 C26 155.4(5) . . . . ?
C8 C7 C27 C28 8.1(8) . . . . ?
C8 C9 C10 C11 -144.0(6) . . . . ?
C8 C9 C10 C28 6.7(9) . . . . ?
C9 C10 C11 C12 -18.7(11) . . . . ?
C9 C10 C11 C30 147.8(6) . . . . ?
C9 C10 C28 C27 -7.4(8) . . . . ?
C9 C10 C28 C29 -153.8(5) . . . . ?
C10 C11 C12 C13 161.4(6) . . . . ?
C10 C11 C30 C15 -154.6(5) . . . . ?
C10 C11 C30 C29 4.1(6) . . . . ?
C10 C28 C29 C30 -2.3(6) . . . . ?
C10 C28 C29 C36 145.9(5) . . . . ?
C11 C10 C28 C27 151.0(5) . . . . ?
C11 C10 C28 C29 4.7(6) . . . . ?
C11 C12 C13 C14 -4.9(10) . . . . ?
C12 C11 C30 C15 14.6(8) . . . . ?
C12 C11 C30 C29 173.3(5) . . . . ?
C12 C13 C14 C15 4.3(9) . . . . ?
C13 C14 C15 C16 -162.4(5) . . . . ?
C13 C14 C15 C30 5.1(7) . . . . ?
C14 C15 C16 C17 -2.4(8) . . . . ?
C14 C15 C16 C31 160.3(5) . . . . ?
C14 C15 C30 C11 -14.8(7) . . . . ?
C14 C15 C30 C29 -170.5(4) . . . . ?
C15 C16 C17 C18 160.0(5) . . . . ?
C15 C16 C17 C37 -19.3(7) . . . . ?
C15 C16 C31 C32 -156.4(4) . . . . ?
C15 C16 C31 C36 8.5(7) . . . . ?
C16 C15 C30 C11 154.7(5) . . . . ?
C16 C15 C30 C29 -1.1(7) . . . . ?
C16 C17 C18 C19 156.0(4) . . . . ?
C16 C17 C18 C32 -3.7(5) . . . . ?
C16 C17 C37 C38 -41.2(6) . . . . ?
C16 C17 C37 C42 134.8(5) . . . . ?
C16 C31 C32 C18 -12.9(5) . . . . ?
C16 C31 C32 C33 154.1(4) . . . . ?
C16 C31 C36 C29 -1.0(6) . . . . ?
C16 C31 C36 C35 -156.2(4) . . . . ?
C17 C16 C31 C32 10.7(5) . . . . ?
C17 C16 C31 C36 175.6(4) . . . . ?
C17 C18 C19 C20 149.3(5) . . . . ?
C17 C18 C19 C47 -36.7(7) . . . . ?
C17 C18 C32 C31 9.9(5) . . . . ?
C17 C18 C32 C33 -153.6(5) . . . . ?
C17 C37 C38 C39 173.9(4) . . . . ?
C17 C37 C42 C41 -173.1(4) . . . . ?
C18 C17 C37 C38 139.6(5) . . . . ?
C18 C17 C37 C42 -44.4(6) . . . . ?
C18 C19 C20 C21 -22.4(7) . . . . ?
C18 C19 C20 C50 168.0(4) . . . . ?
C18 C19 C47 C48 -170.3(4) . . . . ?
C18 C32 C33 C23 9.0(8) . . . . ?
C18 C32 C33 C34 168.9(4) . . . . ?
C19 C18 C32 C31 -151.7(4) . . . . ?
C19 C18 C32 C33 44.8(7) . . . . ?
C19 C20 C21 C22 82.1(6) . . . . ?
C19 C20 C21 C55 -109.2(5) . . . . ?
C19 C20 C50 C49 3.9(7) . . . . ?
C19 C47 C48 C49 0.3(7) . . . . ?
C20 C19 C47 C48 4.1(6) . . . . ?
C20 C21 C22 C23 -32.6(7) . . . . ?
C20 C21 C22 C58 154.0(4) . . . . ?
C20 C21 C55 C56 -166.0(4) . . . . ?
C21 C20 C50 C49 -166.9(4) . . . . ?
C21 C22 C23 C24 -178.3(4) . . . . ?
C21 C22 C23 C33 -16.1(7) . . . . ?
C21 C22 C58 C57 14.5(6) . . . . ?
C21 C22 C58 C63 -164.2(4) . . . . ?
C21 C55 C56 C57 7.2(6) . . . . ?
C21 C55 C56 C59 -175.2(4) . . . . ?
C22 C21 C55 C56 3.5(6) . . . . ?
C22 C23 C24 C75 161.1(4) . . . . ?
C22 C23 C24 C64 -16.3(6) . . . . ?
C22 C23 C33 C32 -2.4(8) . . . . ?
C22 C23 C33 C34 -164.0(4) . . . . ?
C22 C58 C63 C64 -17.9(6) . . . . ?
C22 C58 C63 C68 158.6(4) . . . . ?
C23 C22 C58 C57 -159.6(4) . . . . ?
C23 C22 C58 C63 21.7(6) . . . . ?
C23 C24 C64 C63 20.3(6) . . . . ?
C23 C24 C64 C65 -155.5(4) . . . . ?
C23 C33 C34 C75 5.1(5) . . . . ?
C23 C33 C34 C35 165.4(4) . . . . ?
C24 C75 C76 C77 -3.9(8) . . . . ?
C24 C75 C76 C25 160.4(5) . . . . ?
C24 C75 C34 C33 -7.9(5) . . . . ?
C24 C75 C34 C35 -168.3(4) . . . . ?
C24 C23 C33 C32 161.5(5) . . . . ?
C24 C23 C33 C34 0.0(5) . . . . ?
C24 C64 C65 C66 178.5(4) . . . . ?
C25 C76 C77 C4 -4.9(6) . . . . ?
C25 C6 C7 C8 -148.9(5) . . . . ?
C25 C6 C7 C27 5.6(6) . . . . ?
C25 C26 C27 C7 1.7(6) . . . . ?
C25 C26 C27 C28 150.0(5) . . . . ?
C25 C26 C35 C34 8.2(7) . . . . ?
C25 C26 C35 C36 -145.2(4) . . . . ?
C26 C27 C28 C10 -144.8(5) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C26 C35 C36 C29 -0.8(7) . . . . ?
C26 C35 C36 C31 154.2(4) . . . . ?
C27 C7 C8 C9 -8.7(8) . . . . ?
C27 C26 C35 C34 151.3(5) . . . . ?
C27 C26 C35 C36 -2.1(7) . . . . ?
C27 C28 C29 C30 -150.4(5) . . . . ?
C27 C28 C29 C36 -2.1(8) . . . . ?
C28 C10 C11 C12 -171.8(7) . . . . ?
C28 C10 C11 C30 -5.3(6) . . . . ?
C28 C29 C30 C11 -1.2(6) . . . . ?
C28 C29 C30 C15 158.0(4) . . . . ?
C28 C29 C36 C31 -152.1(5) . . . . ?
C28 C29 C36 C35 2.9(7) . . . . ?
C30 C11 C12 C13 -4.1(9) . . . . ?
C30 C15 C16 C17 -169.7(4) . . . . ?
C30 C15 C16 C31 -7.1(6) . . . . ?
C30 C29 C36 C31 -7.6(6) . . . . ?
C30 C29 C36 C35 147.5(4) . . . . ?
C31 C16 C17 C18 -4.2(5) . . . . ?
C31 C16 C17 C37 176.5(4) . . . . ?
C31 C32 C33 C23 -152.9(4) . . . . ?
C31 C32 C33 C34 7.0(6) . . . . ?
C32 C18 C19 C20 -53.2(6) . . . . ?
C32 C18 C19 C47 120.8(4) . . . . ?
C32 C31 C36 C29 161.9(4) . . . . ?
C32 C31 C36 C35 6.7(6) . . . . ?
C32 C33 C34 C75 -160.3(4) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C23 C24 C75 -4.9(5) . . . . ?
C33 C23 C24 C64 177.7(4) . . . . ?
C33 C34 C35 C26 -157.5(4) . . . . ?
C33 C34 C35 C36 -4.1(6) . . . . ?
C34 C75 C76 C77 -158.7(5) . . . . ?
C34 C75 C76 C25 5.6(6) . . . . ?
C34 C75 C24 C23 8.0(5) . . . . ?
C34 C75 C24 C64 -174.9(4) . . . . ?
C34 C35 C36 C29 -154.1(4) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?
C35 C26 C27 C7 -145.3(5) . . . . ?
C35 C26 C27 C28 2.9(8) . . . . ?
C36 C29 C30 C11 -150.5(4) . . . . ?
C36 C29 C30 C15 8.7(7) . . . . ?
C36 C31 C32 C18 -177.8(4) . . . . ?
C36 C31 C32 C33 -10.8(6) . . . . ?
C37 C17 C18 C19 -24.7(7) . . . . ?
C37 C17 C18 C32 175.5(4) . . . . ?
C37 C38 C39 C40 -1.5(7) . . . . ?
C38 C37 C42 C41 3.1(7) . . . . ?
C38 C39 C40 C41 4.3(6) . . . . ?
C38 C39 C40 C43 -174.1(4) . . . . ?
C39 C40 C41 C42 -3.4(7) . . . . ?
C39 C40 C43 C44 71.2(11) . . . . ?
C39 C40 C43 C45 -42.6(9) . . . . ?
C39 C40 C43 C46 -166.7(9) . . . . ?
C39 C40 C43 C73 -133.0(11) . . . . ?
C39 C40 C43 C1B 110.4(11) . . . . ?
C39 C40 C43 C1C -12.2(12) . . . . ?
C40 C41 C42 C37 -0.3(7) . . . . ?
C41 C40 C43 C44 -107.1(10) . . . . ?
C41 C40 C43 C45 139.2(8) . . . . ?
C41 C40 C43 C46 15.0(10) . . . . ?
C41 C40 C43 C73 48.7(11) . . . . ?
C41 C40 C43 C1B -67.9(12) . . . . ?
C41 C40 C43 C1C 169.5(11) . . . . ?
C42 C37 C38 C39 -2.3(6) . . . . ?
C43 C40 C41 C42 174.9(4) . . . . ?
C47 C19 C20 C21 163.6(4) . . . . ?
C47 C19 C20 C50 -6.0(6) . . . . ?
C47 C48 C49 C50 -2.6(6) . . . . ?
C47 C48 C49 C51 176.7(4) . . . . ?
C48 C49 C50 C20 0.6(7) . . . . ?
C48 C49 C51 C52 -104.9(5) . . . . ?
C48 C49 C51 C53 135.2(4) . . . . ?
C48 C49 C51 C54 14.4(6) . . . . ?
C50 C20 C21 C22 -107.8(5) . . . . ?
C50 C20 C21 C55 60.8(5) . . . . ?
C50 C49 C51 C52 74.4(5) . . . . ?
C50 C49 C51 C53 -45.5(6) . . . . ?
C50 C49 C51 C54 -166.3(4) . . . . ?
C51 C49 C50 C20 -178.8(4) . . . . ?
C55 C21 C22 C23 159.4(4) . . . . ?
C55 C21 C22 C58 -14.0(6) . . . . ?
C55 C56 C57 C58 -6.8(6) . . . . ?
C55 C56 C59 C60 176.6(4) . . . . ?
C55 C56 C59 C61 -64.4(5) . . . . ?
C55 C56 C59 C62 56.4(5) . . . . ?
C56 C57 C58 C22 -4.2(6) . . . . ?
C56 C57 C58 C63 174.5(4) . . . . ?
C57 C56 C59 C60 -6.1(6) . . . . ?
C57 C56 C59 C61 112.9(5) . . . . ?
C57 C56 C59 C62 -126.3(4) . . . . ?
C57 C58 C63 C64 163.4(4) . . . . ?
C57 C58 C63 C68 -20.1(6) . . . . ?
C58 C22 C23 C24 -5.1(6) . . . . ?
C58 C22 C23 C33 157.1(4) . . . . ?
C58 C63 C64 C24 -2.9(6) . . . . ?
C58 C63 C64 C65 173.0(4) . . . . ?
C58 C63 C68 C67 -175.0(4) . . . . ?
C59 C56 C57 C58 175.8(4) . . . . ?
C63 C64 C65 C66 2.8(6) . . . . ?
C64 C63 C68 C67 1.6(7) . . . . ?
C64 C65 C66 C67 0.1(7) . . . . ?
C65 C66 C67 C68 -2.1(7) . . . . ?
C65 C66 C67 C69 -178.0(4) . . . . ?
C66 C67 C68 C63 1.2(7) . . . . ?
C66 C67 C69 C70 64.1(6) . . . . ?
C66 C67 C69 C71 -55.1(8) . . . . ?
C66 C67 C69 C72 -179.3(5) . . . . ?
C66 C67 C69 C74 125.4(16) . . . . ?
C66 C67 C69 C1D -4.9(14) . . . . ?
C66 C67 C69 C1E -115.7(13) . . . . ?
C68 C63 C64 C24 -179.5(4) . . . . ?
C68 C63 C64 C65 -3.6(6) . . . . ?
C68 C67 C69 C70 -111.7(6) . . . . ?
C68 C67 C69 C71 129.1(7) . . . . ?
C68 C67 C69 C72 4.8(7) . . . . ?
C68 C67 C69 C74 -50.4(17) . . . . ?
C68 C67 C69 C1D 179.3(14) . . . . ?
C68 C67 C69 C1E 68.5(13) . . . . ?
C69 C67 C68 C63 177.1(4) . . . . ?
C1A C2A C3A C4A 159.7(5) . . . . ?
C1A C2A C25A C6A -153.5(4) . . . . ?
C1A C2A C25A C26A 2.3(7) . . . . ?
C1A C24A C64A C63A -155.7(4) . . . . ?
C1A C24A C64A C65A 29.0(7) . . . . ?
C1A C34A C35A C26A 2.1(7) . . . . ?
C1A C34A C35A C36A 153.4(4) . . . . ?
C2A C1A C24A C23A -149.1(5) . . . . ?
C2A C1A C24A C64A 27.7(8) . . . . ?
C2A C1A C34A C33A 153.1(4) . . . . ?
C2A C1A C34A C35A -8.3(6) . . . . ?
C2A C3A C4A C5A -4.1(7) . . . . ?
C2A C25A C26A C27A -157.0(4) . . . . ?
C2A C25A C26A C35A -8.6(7) . . . . ?
C3A C2A C25A C6A 12.8(6) . . . . ?
C3A C2A C25A C26A 168.6(4) . . . . ?
C3A C4A C5A C6A 5.3(8) . . . . ?
C4A C5A C6A C7A -159.4(5) . . . . ?
C4A C5A C6A C25A 2.3(7) . . . . ?
C5A C6A C7A C8A 15.3(9) . . . . ?
C5A C6A C7A C27A 167.5(5) . . . . ?
C5A C6A C25A C2A -11.9(7) . . . . ?
C5A C6A C25A C26A -170.6(4) . . . . ?
C6A C7A C8A C9A 142.5(5) . . . . ?
C6A C7A C27A C26A -3.2(5) . . . . ?
C6A C7A C27A C28A -151.2(4) . . . . ?
C6A C25A C26A C27A 2.3(5) . . . . ?
C6A C25A C26A C35A 150.6(4) . . . . ?
C7A C6A C25A C2A 154.5(4) . . . . ?
C7A C6A C25A C26A -4.2(5) . . . . ?
C7A C8A C9A C10A 0.3(8) . . . . ?
C7A C27A C28A C10A 1.5(7) . . . . ?
C7A C27A C28A C29A 145.6(4) . . . . ?
C8A C7A C27A C26A 154.6(4) . . . . ?
C8A C7A C27A C28A 6.6(7) . . . . ?
C8A C9A C10A C11A -144.8(5) . . . . ?
C8A C9A C10A C28A 7.6(7) . . . . ?
C9A C10A C11A C12A -13.4(9) . . . . ?
C9A C10A C11A C30A 149.6(5) . . . . ?
C9A C10A C28A C27A -8.6(7) . . . . ?
C9A C10A C28A C29A -155.2(4) . . . . ?
C10A C11A C12A C13A 160.3(5) . . . . ?
C10A C11A C30A C15A -155.0(4) . . . . ?
C10A C11A C30A C29A 3.5(5) . . . . ?
C10A C28A C29A C30A -2.2(5) . . . . ?
C10A C28A C29A C36A 145.7(4) . . . . ?
C11A C10A C28A C27A 150.8(4) . . . . ?
C11A C10A C28A C29A 4.3(5) . . . . ?
C11A C12A C13A C14A -7.0(9) . . . . ?
C12A C11A C30A C15A 11.1(7) . . . . ?
C12A C11A C30A C29A 169.6(4) . . . . ?
C12A C13A C14A C15A 5.0(9) . . . . ?
C13A C14A C15A C16A -160.5(5) . . . . ?
C13A C14A C15A C30A 4.7(7) . . . . ?
C14A C15A C16A C17A -4.1(8) . . . . ?
C14A C15A C16A C31A 157.7(5) . . . . ?
C14A C15A C30A C11A -12.7(6) . . . . ?
C14A C15A C30A C29A -168.7(4) . . . . ?
C15A C16A C17A C18A 157.8(5) . . . . ?
C15A C16A C17A C37A -19.4(7) . . . . ?
C15A C16A C31A C32A -154.1(4) . . . . ?
C15A C16A C31A C36A 8.3(6) . . . . ?
C16A C15A C30A C11A 154.6(4) . . . . ?
C16A C15A C30A C29A -1.3(6) . . . . ?
C16A C17A C18A C19A 157.5(4) . . . . ?
C16A C17A C18A C32A -2.5(5) . . . . ?
C16A C17A C37A C38A -43.9(7) . . . . ?
C16A C17A C37A C42A 130.7(5) . . . . ?
C16A C31A C32A C18A -13.9(5) . . . . ?
C16A C31A C32A C33A 153.8(4) . . . . ?
C16A C31A C36A C29A 0.0(6) . . . . ?
C16A C31A C36A C35A -156.2(4) . . . . ?
C17A C16A C31A C32A 12.4(5) . . . . ?
C17A C16A C31A C36A 174.8(4) . . . . ?
C17A C18A C19A C20A 149.8(5) . . . . ?
C17A C18A C19A C47A -37.4(7) . . . . ?
C17A C18A C32A C31A 9.8(5) . . . . ?
C17A C18A C32A C33A -154.5(5) . . . . ?
C17A C37A C38A C39A 171.0(4) . . . . ?
C17A C37A C42A C41A -170.7(4) . . . . ?
C18A C17A C37A C38A 139.4(5) . . . . ?
C18A C17A C37A C42A -45.9(7) . . . . ?
C18A C19A C20A C21A -23.0(7) . . . . ?
C18A C19A C20A C50A 170.4(4) . . . . ?
C18A C19A C47A C48A -171.8(4) . . . . ?
C18A C32A C33A C23A 9.8(9) . . . . ?
C18A C32A C33A C34A 168.4(5) . . . . ?
C19A C18A C32A C31A -151.7(4) . . . . ?
C19A C18A C32A C33A 44.0(7) . . . . ?
C19A C20A C21A C22A 82.9(6) . . . . ?
C19A C20A C21A C55A -107.6(5) . . . . ?
C19A C20A C50A C49A 0.8(7) . . . . ?
C19A C47A C48A C49A 1.1(7) . . . . ?
C20A C19A C47A C48A 1.5(7) . . . . ?
C20A C21A C22A C23A -32.4(7) . . . . ?
C20A C21A C22A C58A 153.9(4) . . . . ?
C20A C21A C55A C56A -166.9(4) . . . . ?
C21A C20A C50A C49A -167.2(4) . . . . ?
C21A C22A C23A C24A -178.9(4) . . . . ?
C21A C22A C23A C33A -17.6(7) . . . . ?
C21A C22A C58A C57A 15.7(6) . . . . ?
C21A C22A C58A C63A -162.6(4) . . . . ?
C21A C55A C56A C57A 7.8(7) . . . . ?
C21A C55A C56A C59A -172.8(4) . . . . ?
C22A C21A C55A C56A 3.7(7) . . . . ?
C22A C23A C24A C1A 160.3(4) . . . . ?
C22A C23A C24A C64A -16.9(6) . . . . ?
C22A C23A C33A C32A -1.9(8) . . . . ?
C22A C23A C33A C34A -162.2(4) . . . . ?
C22A C58A C63A C64A -19.5(6) . . . . ?
C22A C58A C63A C68A 156.4(4) . . . . ?
C23A C22A C58A C57A -158.6(4) . . . . ?
C23A C22A C58A C63A 23.1(6) . . . . ?
C23A C24A C64A C63A 20.9(6) . . . . ?
C23A C24A C64A C65A -154.5(4) . . . . ?
C23A C33A C34A C1A 4.0(5) . . . . ?
C23A C33A C34A C35A 165.2(4) . . . . ?
C24A C1A C2A C3A -4.2(8) . . . . ?
C24A C1A C2A C25A 159.9(4) . . . . ?
C24A C1A C34A C33A -6.9(5) . . . . ?
C24A C1A C34A C35A -168.4(4) . . . . ?
C24A C23A C33A C32A 161.1(5) . . . . ?
C24A C23A C33A C34A 0.8(5) . . . . ?
C24A C64A C65A C66A 177.5(4) . . . . ?
C25A C2A C3A C4A -4.6(6) . . . . ?
C25A C6A C7A C8A -147.7(5) . . . . ?
C25A C6A C7A C27A 4.5(5) . . . . ?
C25A C26A C27A C7A 0.7(5) . . . . ?
C25A C26A C27A C28A 149.1(4) . . . . ?
C25A C26A C35A C34A 6.3(7) . . . . ?
C25A C26A C35A C36A -145.3(4) . . . . ?
C26A C27A C28A C10A -143.5(5) . . . . ?
C26A C27A C28A C29A 0.5(7) . . . . ?
C26A C35A C36A C29A -0.8(6) . . . . ?
C26A C35A C36A C31A 154.6(4) . . . . ?
C27A C7A C8A C9A -7.5(7) . . . . ?
C27A C26A C35A C34A 150.1(4) . . . . ?
C27A C26A C35A C36A -1.5(6) . . . . ?
C27A C28A C29A C30A -150.8(4) . . . . ?
C27A C28A C29A C36A -2.8(7) . . . . ?
C28A C10A C11A C12A -167.7(6) . . . . ?
C28A C10A C11A C30A -4.7(5) . . . . ?
C28A C29A C30A C11A -1.0(5) . . . . ?
C28A C29A C30A C15A 157.8(4) . . . . ?
C28A C29A C36A C31A -152.6(4) . . . . ?
C28A C29A C36A C35A 2.9(7) . . . . ?
C30A C11A C12A C13A -0.9(7) . . . . ?
C30A C15A C16A C17A -169.1(4) . . . . ?
C30A C15A C16A C31A -7.4(6) . . . . ?
C30A C29A C36A C31A -9.0(6) . . . . ?
C30A C29A C36A C35A 146.5(4) . . . . ?
C31A C16A C17A C18A -5.9(5) . . . . ?
C31A C16A C17A C37A 176.9(4) . . . . ?
C31A C32A C33A C23A -152.9(5) . . . . ?
C31A C32A C33A C34A 5.6(6) . . . . ?
C32A C18A C19A C20A -52.5(6) . . . . ?
C32A C18A C19A C47A 120.3(4) . . . . ?
C32A C31A C36A C29A 160.0(4) . . . . ?
C32A C31A C36A C35A 3.8(7) . . . . ?
C32A C33A C34A C1A -160.1(4) . . . . ?
C32A C33A C34A C35A 1.1(7) . . . . ?
C33A C23A C24A C1A -5.1(5) . . . . ?
C33A C23A C24A C64A 177.8(4) . . . . ?
C33A C34A C35A C26A -156.9(4) . . . . ?
C33A C34A C35A C36A -5.6(7) . . . . ?
C34A C1A C2A C3A -158.2(5) . . . . ?
C34A C1A C2A C25A 5.9(6) . . . . ?
C34A C1A C24A C23A 7.5(5) . . . . ?
C34A C1A C24A C64A -175.7(4) . . . . ?
C34A C35A C36A C29A -152.3(4) . . . . ?
C34A C35A C36A C31A 3.1(6) . . . . ?
C35A C26A C27A C7A -146.8(4) . . . . ?
C35A C26A C27A C28A 1.6(7) . . . . ?
C36A C29A C30A C11A -148.9(4) . . . . ?
C36A C29A C30A C15A 9.9(7) . . . . ?
C36A C31A C32A C18A -176.0(4) . . . . ?
C36A C31A C32A C33A -8.3(7) . . . . ?
C37A C17A C18A C19A -25.5(8) . . . . ?
C37A C17A C18A C32A 174.5(4) . . . . ?
C37A C38A C39A C40A 0.0(7) . . . . ?
C38A C37A C42A C41A 4.2(7) . . . . ?
C38A C39A C40A C41A 3.4(7) . . . . ?
C38A C39A C40A C43A -172.8(4) . . . . ?
C39A C40A C41A C42A -3.0(7) . . . . ?
C39A C40A C43A C44A 105.8(7) . . . . ?
C39A C40A C43A C45A -16.0(7) . . . . ?
C39A C40A C43A C46A -135.9(6) . . . . ?
C40A C41A C42A C37A -0.8(8) . . . . ?
C41A C40A C43A C44A -70.3(7) . . . . ?
C41A C40A C43A C45A 167.8(5) . . . . ?
C41A C40A C43A C46A 48.0(7) . . . . ?
C42A C37A C38A C39A -3.8(7) . . . . ?
C43A C40A C41A C42A 173.2(5) . . . . ?
C47A C19A C20A C21A 164.2(4) . . . . ?
C47A C19A C20A C50A -2.4(6) . . . . ?
C47A C48A C49A C50A -2.6(7) . . . . ?
C47A C48A C49A C51A 176.0(4) . . . . ?
C48A C49A C50A C20A 1.7(7) . . . . ?
C48A C49A C51A C52A -103.1(5) . . . . ?
C48A C49A C51A C53A 137.1(5) . . . . ?
C48A C49A C51A C54A 17.4(7) . . . . ?
C50A C20A C21A C22A -109.9(5) . . . . ?
C50A C20A C21A C55A 59.6(5) . . . . ?
C50A C49A C51A C52A 75.4(5) . . . . ?
C50A C49A C51A C53A -44.3(6) . . . . ?
C50A C49A C51A C54A -164.1(5) . . . . ?
C51A C49A C50A C20A -176.9(4) . . . . ?
C55A C21A C22A C23A 158.5(4) . . . . ?
C55A C21A C22A C58A -15.2(6) . . . . ?
C55A C56A C57A C58A -7.3(7) . . . . ?
C55A C56A C59A C60A 176.7(4) . . . . ?
C55A C56A C59A C61A -63.4(5) . . . . ?
C55A C56A C59A C62A 56.5(6) . . . . ?
C56A C57A C58A C22A -4.4(7) . . . . ?
C56A C57A C58A C63A 173.9(4) . . . . ?
C57A C56A C59A C60A -4.0(7) . . . . ?
C57A C56A C59A C61A 116.0(5) . . . . ?
C57A C56A C59A C62A -124.1(5) . . . . ?
C57A C58A C63A C64A 162.2(4) . . . . ?
C57A C58A C63A C68A -21.9(7) . . . . ?
C58A C22A C23A C24A -5.3(6) . . . . ?
C58A C22A C23A C33A 156.0(4) . . . . ?
C58A C63A C64A C24A -2.6(6) . . . . ?
C58A C63A C64A C65A 173.0(4) . . . . ?
C58A C63A C68A C67A -174.0(4) . . . . ?
C59A C56A C57A C58A 173.3(4) . . . . ?
C63A C64A C65A C66A 2.2(7) . . . . ?
C64A C63A C68A C67A 1.8(7) . . . . ?
C64A C65A C66A C67A 0.0(7) . . . . ?
C65A C66A C67A C68A -1.2(7) . . . . ?
C65A C66A C67A C69A -177.7(4) . . . . ?
C66A C67A C68A C63A 0.3(7) . . . . ?
C66A C67A C69A C70A 60.1(6) . . . . ?
C66A C67A C69A C71A -58.1(7) . . . . ?
C66A C67A C69A C72A 178.5(6) . . . . ?
C66A C67A C69A C72B -117.9(11) . . . . ?
C66A C67A C69A C70B 122.8(13) . . . . ?
C66A C67A C69A C71B -3.0(13) . . . . ?
C68A C63A C64A C24A -178.5(4) . . . . ?
C68A C63A C64A C65A -3.0(6) . . . . ?
C68A C67A C69A C70A -116.2(6) . . . . ?
C68A C67A C69A C71A 125.6(6) . . . . ?
C68A C67A C69A C72A 2.2(8) . . . . ?
C68A C67A C69A C72B 65.9(12) . . . . ?
C68A C67A C69A C70B -53.5(14) . . . . ?
C68A C67A C69A C71B -179.2(12) . . . . ?
C69A C67A C68A C63A 176.7(4) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.062
_oxdiff_exptl_absorpt_empirical_full_min 0.342
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.632(4)
2 0.368(4)

####################################################################### 
# 
# 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_d31c60
_database_code_depnum_ccdc_archive 'CCDC 2234896'
loop_
_audit_author_name
_audit_author_address
DYX
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60, C72 H54'
_chemical_formula_sum            'C132 H54'
_chemical_formula_weight         1639.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
_chemical_oxdiff_usercomment     'C H'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4705(2)
_cell_length_b                   18.02860(10)
_cell_length_c                   26.3919(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.3460(10)
_cell_angle_gamma                90
_cell_volume                     9113.61(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39448
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      77.4740
_cell_measurement_theta_min      2.3790
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            122024
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.844
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  11.00   0.50    1.00    --  -48.14  89.00 153.00  164
  2  ω    -23.00  74.00   0.50    1.00    --   48.14 -89.00  38.00  194
  3  ω   -168.00 -80.00   0.50    5.00    -- -104.00 -89.00  38.00  176
  4  ω   -104.00 -73.00   0.50    5.00    -- -104.00  89.00 153.00   62
  5  ω     87.00 177.00   0.50    5.00    --  106.93  89.00 153.00  180
  6  ω     46.00  71.00   0.50    5.00    --  106.93 -89.00  38.00   50
  7  ω   -120.00 -73.00   0.50    1.00    --  -48.14-125.00  90.00   94
  8  ω    -24.00   3.00   0.50    1.00    --  -48.14  19.00 -60.00   54
  9  ω    -23.00  22.00   0.50    1.00    --  -48.14  19.00 -30.00   90
 10  ω    -13.00  27.00   0.50    1.00    --   48.14 -19.00 120.00   80
 11  ω    -19.00  14.00   0.50    1.00    --   48.14 -19.00  60.00   66
 12  ω     -4.00  23.00   0.50    1.00    --   48.14 -38.00  30.00   54
 13  ω    -18.00  28.00   0.50    1.00    --   48.14 -19.00 -30.00   92
 14  ω     58.00  89.00   0.50    1.00    --   48.14-125.00-150.00   62
 15  ω    -21.00  28.00   0.50    1.00    --   48.14 -19.00  90.00   98
 16  ω    -61.00 -36.00   0.50    5.00    -- -104.00  57.00 120.00   50
 17  ω   -171.00-114.00   0.50    5.00    -- -104.00 -38.00-120.00  114
 18  ω   -153.00 -94.00   0.50    5.00    -- -104.00 -38.00  60.00  118
 19  ω    -63.00 -33.00   0.50    5.00    -- -104.00 113.00 121.68   60
 20  ω   -108.00 -70.00   0.50    5.00    -- -104.00 113.00 121.68   76
 21  ω   -153.00 -87.00   0.50    5.00    -- -104.00 -99.00 150.00  132
 22  ω     37.00  67.00   0.50    5.00    --  106.93 -99.00 -90.00   60
 23  ω     96.00 175.00   0.50    5.00    --  106.93  38.00 -60.00  158
 24  ω     72.00  98.00   0.50    5.00    --  106.93 -99.00-150.00   52
 25  ω     38.00 101.00   0.50    5.00    --  106.93 -99.00 150.00  126
 26  ω     35.00 106.00   0.50    5.00    --  106.93 -99.00   0.00  142
 27  ω     36.00  71.00   0.50    5.00    --  106.93 -99.00-150.00   70
 28  ω     99.00 167.00   0.50    5.00    --  106.93  38.00-120.00  136
 29  ω     35.00 108.00   0.50    5.00    --  106.93-109.00  70.20  146
 30  ω     38.00  68.00   0.50    5.00    --  106.93 -57.00  60.00   60
 31  ω     35.00  63.00   0.50    5.00    --  106.93 -57.00 -90.00   56
 32  ω     52.00  80.00   0.50    5.00    --  106.93-125.00 150.00   56
 33  ω     53.00  99.00   0.50    5.00    --  106.93 -99.00-120.00   92
 34  ω    120.00 167.00   0.50    5.00    --  106.93  19.00 -30.00   94
 35  ω     91.00 121.00   0.50    5.00    --  106.93-138.00  35.26   60
 36  ω     77.00 111.00   0.50    5.00    --  106.93-125.00 -60.00   68
 37  ω     62.00 105.00   0.50    5.00    --  106.93 -99.00-180.00   86
 38  ω     41.00 111.00   0.50    5.00    --  106.93-125.00 -30.00  140
 39  ω     80.00 105.00   0.50    5.00    --  106.93 -99.00  60.00   50
 40  ω    111.00 175.00   0.50    5.00    --  106.93  38.00 120.00  128
 41  ω     36.00  95.00   0.50    5.00    --  106.93-125.00   0.00  118
 42  ω     36.00  65.00   0.50    5.00    --  106.93 -57.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0793452000
_diffrn_orient_matrix_UB_12      0.0114743000
_diffrn_orient_matrix_UB_13      0.0050410000
_diffrn_orient_matrix_UB_21      -0.0115603000
_diffrn_orient_matrix_UB_22      0.0374829000
_diffrn_orient_matrix_UB_23      -0.0533276000
_diffrn_orient_matrix_UB_31      -0.0063842000
_diffrn_orient_matrix_UB_32      0.0759245000
_diffrn_orient_matrix_UB_33      0.0255084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14668
_reflns_number_total             18975
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00026(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         18975
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+3.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C27, C1, C2, C6, C7, C3, C8, C5, C12, C13, C14, C4, C9, C15, C16, C11, C21,
 C30, C22, C10, C17, C23, C24, C19, C20, C29, C31, C39, C32, C18, C25, C33, C34,
  C28, C38, C41, C40, C42, C26, C35, C43, C44, C36, C37, C50, C54, C51, C55,
 C45, C60, C47, C48, C49, C53, C52, C56, C46, C59, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C40
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
2.a Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C72(H72), C73(H73),
 C74(H74), C98(H98), C99(H99), C101(H101), C108(H108), C110(H110), C115(H115),
 C117(H117), C124(H124), C126(H126), C127(H127)
2.b Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,H10H,H10I), C112(H11A,
 H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C132(H13G,H13H,H13I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8573(2) 0.7251(3) 1.0317(2) 0.1034(10) Uani 1 1 d . U . . .
C2 C 0.8524(2) 0.7368(3) 0.9849(2) 0.1033(10) Uani 1 1 d . U . . .
C3 C 0.85525(19) 0.8190(3) 0.96562(17) 0.0896(9) Uani 1 1 d . U . . .
C4 C 0.8588(2) 0.8760(3) 0.99895(18) 0.0948(10) Uani 1 1 d . U . . .
C5 C 0.86274(18) 0.8600(3) 1.05273(17) 0.0904(9) Uani 1 1 d . U . . .
C6 C 0.86290(19) 0.7872(3) 1.0675(2) 0.0964(10) Uani 1 1 d . U . . .
C7 C 0.8102(2) 0.6658(2) 1.04495(19) 0.0905(9) Uani 1 1 d . U . . .
C8 C 0.8025(3) 0.6965(3) 0.94370(18) 0.0934(9) Uani 1 1 d . U . . .
C9 C 0.8103(2) 0.8192(3) 0.91696(15) 0.0856(9) Uani 1 1 d . U . . .
C10 C 0.8166(3) 0.9409(3) 0.9860(2) 0.1028(10) Uani 1 1 d . U . . .
C11 C 0.8232(2) 0.9123(2) 1.07687(15) 0.0819(8) Uani 1 1 d . U . . .
C12 C 0.8234(2) 0.7641(3) 1.10613(17) 0.0943(9) Uani 1 1 d . U . . .
C13 C 0.7939(2) 0.6913(2) 1.09126(16) 0.0879(9) Uani 1 1 d . U . . .
C14 C 0.7628(3) 0.62827(19) 1.01055(18) 0.0919(9) Uani 1 1 d . U . . .
C15 C 0.7598(3) 0.6458(2) 0.95600(18) 0.0984(10) Uani 1 1 d . U . . .
C16 C 0.7793(2) 0.7489(3) 0.90386(14) 0.0855(9) Uani 1 1 d . U . . .
C17 C 0.7689(3) 0.8828(3) 0.90313(16) 0.0958(10) Uani 1 1 d . U . . .
C18 C 0.7745(3) 0.9452(2) 0.9408(2) 0.1033(10) Uani 1 1 d . U . . .
C19 C 0.7947(3) 0.9644(2) 1.0363(2) 0.1008(10) Uani 1 1 d . U . . .
C20 C 0.7849(2) 0.8903(2) 1.11346(13) 0.0742(8) Uani 1 1 d . U . . .
C21 C 0.7860(2) 0.8130(2) 1.12822(12) 0.0815(8) Uani 1 1 d . U . . .
C22 C 0.6937(3) 0.61400(18) 1.02013(19) 0.0951(9) Uani 1 1 d . U . . .
C23 C 0.6872(3) 0.6429(2) 0.92970(17) 0.0950(10) Uani 1 1 d . U . . .
C24 C 0.7112(2) 0.7487(2) 0.87822(12) 0.0829(8) Uani 1 1 d . U . . .
C25 C 0.6967(3) 0.8812(3) 0.87962(17) 0.1067(10) Uani 1 1 d . U . . .
C26 C 0.7045(3) 0.9769(2) 0.9384(2) 0.1029(10) Uani 1 1 d . U . . .
C27 C 0.7345(3) 0.9914(2) 1.0372(2) 0.0993(10) Uani 1 1 d . U . . .
C28 C 0.7174(2) 0.9205(2) 1.11277(13) 0.0728(7) Uani 1 1 d . U . . .
C29 C 0.7105(3) 0.7960(2) 1.13691(12) 0.0900(9) Uani 1 1 d . U . . .
C30 C 0.7267(3) 0.6773(2) 1.10146(14) 0.0836(8) Uani 1 1 d . U . . .
C31 C 0.6767(3) 0.6375(2) 1.06451(19) 0.0907(9) Uani 1 1 d . U . . .
C32 C 0.6482(3) 0.6213(2) 0.9674(2) 0.1006(10) Uani 1 1 d . U . . .
C33 C 0.6634(3) 0.6933(3) 0.89176(15) 0.0895(9) Uani 1 1 d . U . . .
C34 C 0.6722(3) 0.8177(3) 0.86673(13) 0.1034(10) Uani 1 1 d . U . . .
C35 C 0.6546(3) 0.9392(3) 0.90168(16) 0.0992(10) Uani 1 1 d . U . . .
C36 C 0.6868(3) 1.00125(18) 0.9840(2) 0.0998(10) Uani 1 1 d . U . . .
C37 C 0.6936(3) 0.97183(18) 1.07465(16) 0.0841(9) Uani 1 1 d . U . . .
C38 C 0.6693(2) 0.8663(2) 1.12570(11) 0.0703(7) Uani 1 1 d . U . . .
C39 C 0.6852(3) 0.7306(3) 1.12400(15) 0.0883(9) Uani 1 1 d . U . . .
C40 C 0.6113(2) 0.7310(3) 1.09989(14) 0.0861(9) Uani 1 1 d . U . . .
C41 C 0.6072(3) 0.6690(2) 1.0634(2) 0.0943(9) Uani 1 1 d . U . . .
C42 C 0.5864(3) 0.6489(2) 0.9673(2) 0.0994(10) Uani 1 1 d . U . . .
C43 C 0.5947(2) 0.7239(3) 0.88998(14) 0.0948(9) Uani 1 1 d . U . . .
C44 C 0.5942(3) 0.8010(3) 0.87478(14) 0.1047(10) Uani 1 1 d . U . . .
C45 C 0.5879(3) 0.9247(3) 0.91087(17) 0.1021(10) Uani 1 1 d . U . . .
C46 C 0.5693(2) 0.9501(3) 0.9579(2) 0.0973(10) Uani 1 1 d . U . . .
C47 C 0.6178(3) 0.9877(2) 0.99255(18) 0.0937(9) Uani 1 1 d . U . . .
C48 C 0.6202(3) 0.9694(2) 1.04785(18) 0.0926(9) Uani 1 1 d . U . . .
C49 C 0.5769(2) 0.9188(3) 1.06032(19) 0.0937(9) Uani 1 1 d . U . . .
C50 C 0.6007(2) 0.8648(3) 1.10027(15) 0.0845(8) Uani 1 1 d . U . . .
C51 C 0.5701(2) 0.7942(3) 1.08659(14) 0.0803(8) Uani 1 1 d . U . . .
C52 C 0.52433(17) 0.7959(3) 1.03768(16) 0.0825(8) Uani 1 1 d . U . . .
C53 C 0.52148(18) 0.7387(3) 1.00469(16) 0.0837(8) Uani 1 1 d . U . . .
C54 C 0.5645(2) 0.6728(2) 1.01828(19) 0.0901(9) Uani 1 1 d . U . . .
C55 C 0.5566(2) 0.7020(3) 0.92631(16) 0.0880(9) Uani 1 1 d . U . . .
C56 C 0.51648(18) 0.7547(3) 0.95037(16) 0.0882(9) Uani 1 1 d . U . . .
C57 C 0.5263(2) 0.8752(3) 1.0197(2) 0.1027(10) Uani 1 1 d . U . . .
C58 C 0.5233(2) 0.8897(3) 0.9728(2) 0.1047(10) Uani 1 1 d . U . . .
C59 C 0.5170(2) 0.8284(3) 0.93528(19) 0.0996(10) Uani 1 1 d . U . . .
C60 C 0.5571(3) 0.8503(3) 0.89647(17) 0.1057(10) Uani 1 1 d . U . . .
C61 C 0.56499(11) 0.80924(11) 0.74217(7) 0.0301(4) Uani 1 1 d . . . . .
C62 C 0.52535(11) 0.87251(11) 0.75537(8) 0.0331(4) Uani 1 1 d . . . . .
C63 C 0.54966(13) 0.94572(11) 0.76981(8) 0.0356(5) Uani 1 1 d . . . . .
H63 H 0.592600 0.962493 0.761592 0.043 Uiso 1 1 calc R U . . .
C64 C 0.51137(13) 0.99214(12) 0.79554(8) 0.0393(5) Uani 1 1 d . . . . .
H64 H 0.527672 1.041394 0.802556 0.047 Uiso 1 1 calc R U . . .
C65 C 0.44888(13) 0.97040(12) 0.81215(9) 0.0397(5) Uani 1 1 d . . . . .
H65 H 0.426017 1.003006 0.832016 0.048 Uiso 1 1 calc R U . . .
C66 C 0.42242(12) 0.90145(12) 0.79886(8) 0.0365(5) Uani 1 1 d . . . . .
C67 C 0.37410(12) 0.85024(12) 0.82069(9) 0.0370(5) Uani 1 1 d . . . . .
C68 C 0.34842(12) 0.84887(13) 0.86692(9) 0.0407(5) Uani 1 1 d . . . . .
H68 H 0.338682 0.894368 0.882354 0.049 Uiso 1 1 calc R U . . .
C69 C 0.33656(12) 0.78098(13) 0.89130(9) 0.0407(5) Uani 1 1 d . . . . .
H69 H 0.319338 0.782220 0.922760 0.049 Uiso 1 1 calc R U . . .
C70 C 0.34958(11) 0.71246(13) 0.87020(9) 0.0376(5) Uani 1 1 d . . . . .
C71 C 0.37668(11) 0.63924(12) 0.89290(9) 0.0366(5) Uani 1 1 d . . . . .
C72 C 0.38284(12) 0.60670(13) 0.94018(9) 0.0397(5) Uani 1 1 d . . . . .
H72 H 0.356972 0.624648 0.964916 0.048 Uiso 1 1 calc R U . . .
C73 C 0.42885(13) 0.54534(13) 0.95158(9) 0.0408(5) Uani 1 1 d . . . . .
H73 H 0.429587 0.519762 0.983142 0.049 Uiso 1 1 calc R U . . .
C74 C 0.47263(12) 0.52083(12) 0.91917(8) 0.0359(4) Uani 1 1 d . . . . .
H74 H 0.504666 0.481771 0.930013 0.043 Uiso 1 1 calc R U . . .
C75 C 0.47019(11) 0.55360(11) 0.86962(8) 0.0318(4) Uani 1 1 d . . . . .
C76 C 0.52165(10) 0.55155(10) 0.83571(7) 0.0289(4) Uani 1 1 d . . . . .
C77 C 0.58754(11) 0.51136(11) 0.83420(7) 0.0295(4) Uani 1 1 d . . . . .
C78 C 0.62932(10) 0.55363(10) 0.80648(7) 0.0278(4) Uani 1 1 d . . . . .
C79 C 0.69235(11) 0.52390(10) 0.79347(7) 0.0288(4) Uani 1 1 d . . . . .
C80 C 0.74180(11) 0.56383(11) 0.77022(8) 0.0297(4) Uani 1 1 d . . . . .
C81 C 0.76697(11) 0.64278(10) 0.78142(7) 0.0287(4) Uani 1 1 d . . . . .
C82 C 0.73520(11) 0.71245(10) 0.76492(7) 0.0281(4) Uani 1 1 d . . . . .
C83 C 0.66160(11) 0.72807(10) 0.75205(7) 0.0284(4) Uani 1 1 d . . . . .
C84 C 0.63894(11) 0.80046(11) 0.73908(7) 0.0292(4) Uani 1 1 d . . . . .
C85 C 0.59968(10) 0.68426(10) 0.75983(7) 0.0274(4) Uani 1 1 d . . . . .
C86 C 0.58851(10) 0.61832(10) 0.78427(7) 0.0275(4) Uani 1 1 d . . . . .
C87 C 0.51994(10) 0.60751(10) 0.79877(7) 0.0285(4) Uani 1 1 d . . . . .
C88 C 0.46406(11) 0.65644(11) 0.78556(8) 0.0306(4) Uani 1 1 d . . . . .
C89 C 0.41049(11) 0.65257(12) 0.81366(8) 0.0325(4) Uani 1 1 d . . . . .
C90 C 0.41667(11) 0.60732(12) 0.85718(8) 0.0337(4) Uani 1 1 d . . . . .
C91 C 0.36858(11) 0.71547(12) 0.82088(9) 0.0358(4) Uani 1 1 d . . . . .
C92 C 0.38004(11) 0.78071(12) 0.79703(8) 0.0351(4) Uani 1 1 d . . . . .
C93 C 0.43244(11) 0.78409(12) 0.76564(8) 0.0330(4) Uani 1 1 d . . . . .
C94 C 0.45890(11) 0.85617(11) 0.76734(8) 0.0332(4) Uani 1 1 d . . . . .
C95 C 0.47492(11) 0.72370(11) 0.75996(7) 0.0299(4) Uani 1 1 d . . . . .
C96 C 0.54154(10) 0.73743(11) 0.74916(7) 0.0285(4) Uani 1 1 d . . . . .
C97 C 0.60545(11) 0.43669(11) 0.84903(8) 0.0309(4) Uani 1 1 d . . . . .
C98 C 0.56167(12) 0.38981(12) 0.87232(9) 0.0360(5) Uani 1 1 d . . . . .
H98 H 0.518325 0.408280 0.878695 0.043 Uiso 1 1 calc R U . . .
C99 C 0.58065(13) 0.31848(13) 0.88581(10) 0.0416(5) Uani 1 1 d . . . . .
H99 H 0.549920 0.288173 0.900960 0.050 Uiso 1 1 calc R U . . .
C100 C 0.64466(13) 0.28904(12) 0.87773(9) 0.0401(5) Uani 1 1 d . . . . .
C101 C 0.68442(12) 0.33230(12) 0.85098(9) 0.0380(5) Uani 1 1 d . . . . .
H101 H 0.726460 0.312217 0.843264 0.046 Uiso 1 1 calc R U . . .
C102 C 0.66530(11) 0.40517(11) 0.83456(8) 0.0321(4) Uani 1 1 d . . . . .
C103 C 0.66622(14) 0.21119(13) 0.89767(11) 0.0491(6) Uani 1 1 d . . . . .
C104 C 0.73850(18) 0.19004(17) 0.88776(17) 0.0725(10) Uani 1 1 d . . . . .
H10A H 0.737579 0.187223 0.850564 0.109 Uiso 1 1 calc R U . . .
H10B H 0.751892 0.141704 0.903472 0.109 Uiso 1 1 calc R U . . .
H10C H 0.772462 0.227602 0.902885 0.109 Uiso 1 1 calc R U . . .
C105 C 0.61178(17) 0.15559(14) 0.87271(12) 0.0566(7) Uani 1 1 d . . . . .
H10D H 0.565889 0.169745 0.879905 0.085 Uiso 1 1 calc R U . . .
H10E H 0.624065 0.106045 0.886739 0.085 Uiso 1 1 calc R U . . .
H10F H 0.610289 0.155149 0.835398 0.085 Uiso 1 1 calc R U . . .
C106 C 0.66895(18) 0.21056(16) 0.95696(12) 0.0599(7) Uani 1 1 d . . . . .
H10G H 0.703043 0.247266 0.973209 0.090 Uiso 1 1 calc R U . . .
H10H H 0.682764 0.161154 0.970588 0.090 Uiso 1 1 calc R U . . .
H10I H 0.622751 0.222860 0.964408 0.090 Uiso 1 1 calc R U . . .
C107 C 0.70524(11) 0.44684(11) 0.80251(8) 0.0305(4) Uani 1 1 d . . . . .
C108 C 0.75465(11) 0.40977(11) 0.77906(8) 0.0342(4) Uani 1 1 d . . . . .
H108 H 0.761267 0.358011 0.784682 0.041 Uiso 1 1 calc R U . . .
C109 C 0.79383(11) 0.44593(11) 0.74818(8) 0.0332(4) Uani 1 1 d . . . . .
C110 C 0.78769(11) 0.52351(11) 0.74596(8) 0.0323(4) Uani 1 1 d . . . . .
H110 H 0.816526 0.550082 0.726797 0.039 Uiso 1 1 calc R U . . .
C111 C 0.84766(12) 0.40530(12) 0.72229(9) 0.0381(5) Uani 1 1 d . . . . .
C112 C 0.83837(16) 0.32063(13) 0.72372(12) 0.0546(7) Uani 1 1 d . . . . .
H11A H 0.846582 0.303693 0.759584 0.082 Uiso 1 1 calc R U . . .
H11B H 0.871841 0.296685 0.705330 0.082 Uiso 1 1 calc R U . . .
H11C H 0.790751 0.307583 0.707154 0.082 Uiso 1 1 calc R U . . .
C113 C 0.83913(14) 0.42766(14) 0.66561(10) 0.0471(6) Uani 1 1 d . . . . .
H11D H 0.792317 0.413954 0.647710 0.071 Uiso 1 1 calc R U . . .
H11E H 0.874196 0.401979 0.649683 0.071 Uiso 1 1 calc R U . . .
H11F H 0.845407 0.481391 0.663118 0.071 Uiso 1 1 calc R U . . .
C114 C 0.92047(14) 0.42579(17) 0.74998(12) 0.0563(7) Uani 1 1 d . . . . .
H11G H 0.927149 0.479484 0.747694 0.084 Uiso 1 1 calc R U . . .
H11H H 0.955249 0.399938 0.733858 0.084 Uiso 1 1 calc R U . . .
H11I H 0.925971 0.411173 0.786251 0.084 Uiso 1 1 calc R U . . .
C115 C 0.83557(11) 0.64298(11) 0.80747(8) 0.0327(4) Uani 1 1 d . . . . .
H115 H 0.854501 0.597338 0.821591 0.039 Uiso 1 1 calc R U . . .
C116 C 0.87889(11) 0.70546(11) 0.81446(9) 0.0347(4) Uani 1 1 d . . . . .
C117 C 0.85101(11) 0.76940(12) 0.79017(8) 0.0348(4) Uani 1 1 d . . . . .
H117 H 0.880218 0.811679 0.790537 0.042 Uiso 1 1 calc R U . . .
C118 C 0.78159(11) 0.77437(11) 0.76511(8) 0.0311(4) Uani 1 1 d . . . . .
C119 C 0.95486(13) 0.70088(13) 0.84195(11) 0.0441(5) Uani 1 1 d . . . . .
C120 C 0.98025(16) 0.77362(18) 0.86736(16) 0.0736(10) Uani 1 1 d . . . . .
H12A H 0.977226 0.812525 0.841117 0.110 Uiso 1 1 calc R U . . .
H12B H 1.028855 0.768248 0.884809 0.110 Uiso 1 1 calc R U . . .
H12C H 0.951111 0.787144 0.892584 0.110 Uiso 1 1 calc R U . . .
C121 C 0.99882(18) 0.6863(2) 0.79953(17) 0.0808(11) Uani 1 1 d . . . . .
H12D H 0.987224 0.637347 0.784261 0.121 Uiso 1 1 calc R U . . .
H12E H 1.048578 0.687978 0.814705 0.121 Uiso 1 1 calc R U . . .
H12F H 0.988485 0.724447 0.772770 0.121 Uiso 1 1 calc R U . . .
C122 C 0.96666(18) 0.6392(2) 0.88062(16) 0.0834(12) Uani 1 1 d . . . . .
H12G H 0.937076 0.646900 0.906542 0.125 Uiso 1 1 calc R U . . .
H12H H 1.015808 0.638739 0.897458 0.125 Uiso 1 1 calc R U . . .
H12I H 0.954822 0.591745 0.863161 0.125 Uiso 1 1 calc R U . . .
C123 C 0.75690(12) 0.84311(11) 0.73901(8) 0.0338(4) Uani 1 1 d . . . . .
C124 C 0.80287(13) 0.89646(12) 0.72458(10) 0.0424(5) Uani 1 1 d . . . . .
H124 H 0.851720 0.889014 0.734639 0.051 Uiso 1 1 calc R U . . .
C125 C 0.77968(13) 0.95901(12) 0.69643(11) 0.0454(6) Uani 1 1 d . . . . .
C126 C 0.70685(13) 0.96871(12) 0.68190(10) 0.0412(5) Uani 1 1 d . . . . .
H126 H 0.689502 1.010633 0.661796 0.049 Uiso 1 1 calc R U . . .
C127 C 0.66089(12) 0.91921(11) 0.69611(8) 0.0342(4) Uani 1 1 d . . . . .
H127 H 0.612136 0.927534 0.686246 0.041 Uiso 1 1 calc R U . . .
C128 C 0.68493(11) 0.85566(11) 0.72533(8) 0.0309(4) Uani 1 1 d . . . . .
C129 C 0.82871(15) 1.01640(15) 0.67963(16) 0.0678(9) Uani 1 1 d . . . . .
C130 C 0.8149(2) 1.0218(3) 0.62099(19) 0.1036(16) Uani 1 1 d . . . . .
H13A H 0.848675 1.055849 0.610059 0.155 Uiso 1 1 calc R U . . .
H13B H 0.767494 1.040376 0.608993 0.155 Uiso 1 1 calc R U . . .
H13C H 0.819746 0.972573 0.606243 0.155 Uiso 1 1 calc R U . . .
C131 C 0.90516(17) 0.9971(2) 0.6986(2) 0.0913(14) Uani 1 1 d . . . . .
H13D H 0.914876 0.947677 0.686072 0.137 Uiso 1 1 calc R U . . .
H13E H 0.914936 0.997284 0.736364 0.137 Uiso 1 1 calc R U . . .
H13F H 0.934850 1.033752 0.685642 0.137 Uiso 1 1 calc R U . . .
C132 C 0.8130(2) 1.09223(18) 0.7011(3) 0.115(2) Uani 1 1 d . . . . .
H13G H 0.826551 1.091846 0.738719 0.173 Uiso 1 1 calc R U . . .
H13H H 0.762951 1.102700 0.691674 0.173 Uiso 1 1 calc R U . . .
H13I H 0.839473 1.130646 0.686706 0.173 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.240(7) . ?
C1 C6 1.456(7) . ?
C1 C7 1.490(7) . ?
C2 C3 1.571(7) . ?
C2 C8 1.508(7) . ?
C3 C4 1.346(6) . ?
C3 C9 1.418(6) . ?
C4 C5 1.437(6) . ?
C4 C10 1.436(7) . ?
C5 C6 1.370(7) . ?
C5 C11 1.436(6) . ?
C6 C12 1.443(7) . ?
C7 C13 1.395(6) . ?
C7 C14 1.355(7) . ?
C8 C15 1.315(7) . ?
C8 C16 1.425(7) . ?
C9 C16 1.419(6) . ?
C9 C17 1.412(7) . ?
C10 C18 1.323(7) . ?
C10 C19 1.524(7) . ?
C11 C19 1.458(7) . ?
C11 C20 1.380(5) . ?
C12 C13 1.458(6) . ?
C12 C21 1.343(6) . ?
C13 C30 1.405(7) . ?
C14 C15 1.465(6) . ?
C14 C22 1.435(7) . ?
C15 C23 1.461(7) . ?
C16 C24 1.376(6) . ?
C17 C18 1.491(7) . ?
C17 C25 1.432(7) . ?
C18 C26 1.468(7) . ?
C19 C27 1.274(7) . ?
C20 C21 1.445(6) . ?
C20 C28 1.420(5) . ?
C21 C29 1.559(7) . ?
C22 C31 1.342(6) . ?
C22 C32 1.515(7) . ?
C23 C32 1.412(7) . ?
C23 C33 1.369(7) . ?
C24 C33 1.454(6) . ?
C24 C34 1.461(7) . ?
C25 C34 1.263(7) . ?
C25 C35 1.508(7) . ?
C26 C35 1.418(7) . ?
C26 C36 1.382(7) . ?
C27 C36 1.549(7) . ?
C27 C37 1.419(6) . ?
C28 C37 1.384(6) . ?
C28 C38 1.435(5) . ?
C29 C38 1.501(6) . ?
C29 C39 1.298(6) . ?
C30 C31 1.439(7) . ?
C30 C39 1.451(6) . ?
C31 C41 1.463(7) . ?
C32 C42 1.301(7) . ?
C33 C43 1.440(7) . ?
C34 C44 1.600(8) . ?
C35 C45 1.387(7) . ?
C36 C47 1.424(7) . ?
C37 C48 1.477(7) . ?
C38 C50 1.383(6) . ?
C39 C40 1.465(6) . ?
C40 C41 1.468(7) . ?
C40 C51 1.402(6) . ?
C41 C54 1.327(7) . ?
C42 C54 1.545(7) . ?
C42 C55 1.482(7) . ?
C43 C44 1.446(7) . ?
C43 C55 1.372(6) . ?
C44 C60 1.337(7) . ?
C45 C46 1.429(7) . ?
C45 C60 1.490(7) . ?
C46 C47 1.369(7) . ?
C46 C58 1.507(7) . ?
C47 C48 1.488(6) . ?
C48 C49 1.322(7) . ?
C49 C50 1.449(7) . ?
C49 C57 1.536(7) . ?
C50 C51 1.424(6) . ?
C51 C52 1.431(6) . ?
C52 C53 1.344(6) . ?
C52 C57 1.509(7) . ?
C53 C54 1.461(7) . ?
C53 C56 1.448(6) . ?
C55 C56 1.448(6) . ?
C56 C59 1.387(7) . ?
C57 C58 1.257(7) . ?
C58 C59 1.475(7) . ?
C59 C60 1.451(7) . ?
C61 C62 1.454(3) . ?
C61 C84 1.465(3) . ?
C61 C96 1.396(3) . ?
C62 C63 1.431(3) . ?
C62 C94 1.417(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.421(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.367(3) . ?
C66 C67 1.505(3) . ?
C66 C94 1.441(3) . ?
C67 C68 1.399(3) . ?
C67 C92 1.414(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.421(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(3) . ?
C70 C71 1.505(3) . ?
C70 C91 1.417(3) . ?
C71 C72 1.365(3) . ?
C71 C90 1.446(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.421(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.428(3) . ?
C75 C76 1.459(3) . ?
C75 C90 1.417(3) . ?
C76 C77 1.480(3) . ?
C76 C87 1.399(3) . ?
C77 C78 1.411(3) . ?
C77 C97 1.428(3) . ?
C78 C79 1.436(3) . ?
C78 C86 1.472(3) . ?
C79 C80 1.426(3) . ?
C79 C107 1.424(3) . ?
C80 C81 1.517(3) . ?
C80 C110 1.394(3) . ?
C81 C82 1.433(3) . ?
C81 C115 1.388(3) . ?
C82 C83 1.440(3) . ?
C82 C118 1.436(3) . ?
C83 C84 1.400(3) . ?
C83 C85 1.486(3) . ?
C84 C128 1.428(3) . ?
C85 C86 1.388(3) . ?
C85 C96 1.471(3) . ?
C86 C87 1.467(3) . ?
C87 C88 1.395(3) . ?
C88 C89 1.386(3) . ?
C88 C95 1.422(3) . ?
C89 C90 1.396(3) . ?
C89 C91 1.430(3) . ?
C91 C92 1.371(3) . ?
C92 C93 1.427(3) . ?
C93 C94 1.396(3) . ?
C93 C95 1.392(3) . ?
C95 C96 1.399(3) . ?
C97 C98 1.417(3) . ?
C97 C102 1.409(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.367(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.406(3) . ?
C100 C101 1.379(3) . ?
C100 C103 1.531(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.412(3) . ?
C102 C107 1.456(3) . ?
C103 C104 1.525(4) . ?
C103 C105 1.520(4) . ?
C103 C106 1.556(4) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 C108 1.403(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.376(3) . ?
C109 C110 1.404(3) . ?
C109 C111 1.536(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.538(3) . ?
C111 C113 1.529(3) . ?
C111 C114 1.519(4) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H115 0.9500 . ?
C115 C116 1.399(3) . ?
C116 C117 1.382(3) . ?
C116 C119 1.528(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.397(3) . ?
C118 C123 1.457(3) . ?
C119 C120 1.515(4) . ?
C119 C121 1.549(4) . ?
C119 C122 1.499(4) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C123 C124 1.412(3) . ?
C123 C128 1.401(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.381(3) . ?
C125 C126 1.412(3) . ?
C125 C129 1.526(4) . ?
C126 H126 0.9500 . ?
C126 C127 1.363(3) . ?
C127 H127 0.9500 . ?
C127 C128 1.413(3) . ?
C129 C130 1.526(6) . ?
C129 C131 1.523(4) . ?
C129 C132 1.532(5) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 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 120.0(6) . . ?
C2 C1 C7 114.5(5) . . ?
C6 C1 C7 112.1(5) . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 C8 124.1(6) . . ?
C8 C2 C3 106.1(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C9 122.8(5) . . ?
C9 C3 C2 104.1(4) . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C10 120.4(5) . . ?
C10 C4 C5 109.0(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C11 118.4(4) . . ?
C11 C5 C4 111.7(5) . . ?
C5 C6 C1 123.7(5) . . ?
C5 C6 C12 120.2(4) . . ?
C12 C6 C1 104.5(5) . . ?
C13 C7 C1 102.5(4) . . ?
C14 C7 C1 125.2(5) . . ?
C14 C7 C13 121.1(5) . . ?
C15 C8 C2 120.7(5) . . ?
C15 C8 C16 120.9(5) . . ?
C16 C8 C2 106.9(4) . . ?
C3 C9 C16 112.7(4) . . ?
C17 C9 C3 117.8(4) . . ?
C17 C9 C16 117.6(4) . . ?
C4 C10 C19 104.9(5) . . ?
C18 C10 C4 119.8(5) . . ?
C18 C10 C19 123.0(5) . . ?
C5 C11 C19 105.1(4) . . ?
C20 C11 C5 121.5(4) . . ?
C20 C11 C19 121.2(4) . . ?
C6 C12 C13 107.7(4) . . ?
C21 C12 C6 121.1(5) . . ?
C21 C12 C13 119.3(5) . . ?
C7 C13 C12 113.0(5) . . ?
C7 C13 C30 118.4(4) . . ?
C30 C13 C12 116.6(4) . . ?
C7 C14 C15 116.9(5) . . ?
C7 C14 C22 121.3(4) . . ?
C22 C14 C15 109.8(5) . . ?
C8 C15 C14 118.5(5) . . ?
C8 C15 C23 120.5(5) . . ?
C23 C15 C14 108.9(5) . . ?
C9 C16 C8 110.3(4) . . ?
C24 C16 C8 120.7(4) . . ?
C24 C16 C9 116.9(4) . . ?
C9 C17 C18 118.1(4) . . ?
C9 C17 C25 124.5(5) . . ?
C25 C17 C18 104.6(5) . . ?
C10 C18 C17 121.1(5) . . ?
C10 C18 C26 118.7(5) . . ?
C26 C18 C17 108.0(5) . . ?
C11 C19 C10 109.4(5) . . ?
C27 C19 C10 121.7(5) . . ?
C27 C19 C11 117.4(5) . . ?
C11 C20 C21 118.8(4) . . ?
C11 C20 C28 119.7(4) . . ?
C28 C20 C21 110.0(4) . . ?
C12 C21 C20 119.9(4) . . ?
C12 C21 C29 122.3(4) . . ?
C20 C21 C29 105.2(4) . . ?
C14 C22 C32 103.6(4) . . ?
C31 C22 C14 118.9(5) . . ?
C31 C22 C32 125.3(5) . . ?
C32 C23 C15 105.8(5) . . ?
C33 C23 C15 119.7(4) . . ?
C33 C23 C32 123.0(5) . . ?
C16 C24 C33 119.0(4) . . ?
C16 C24 C34 121.2(4) . . ?
C33 C24 C34 107.7(4) . . ?
C17 C25 C35 112.3(5) . . ?
C34 C25 C17 115.4(6) . . ?
C34 C25 C35 121.8(6) . . ?
C35 C26 C18 111.1(5) . . ?
C36 C26 C18 117.5(5) . . ?
C36 C26 C35 120.0(5) . . ?
C19 C27 C36 115.4(5) . . ?
C19 C27 C37 123.5(5) . . ?
C37 C27 C36 109.9(5) . . ?
C20 C28 C38 112.1(3) . . ?
C37 C28 C20 117.0(4) . . ?
C37 C28 C38 118.7(4) . . ?
C38 C29 C21 106.7(3) . . ?
C39 C29 C21 117.6(4) . . ?
C39 C29 C38 123.5(5) . . ?
C13 C30 C31 120.0(4) . . ?
C13 C30 C39 124.4(4) . . ?
C31 C30 C39 104.4(4) . . ?
C22 C31 C30 120.4(5) . . ?
C22 C31 C41 118.6(5) . . ?
C30 C31 C41 109.3(4) . . ?
C23 C32 C22 111.8(5) . . ?
C42 C32 C22 115.1(5) . . ?
C42 C32 C23 120.3(5) . . ?
C23 C33 C24 119.2(5) . . ?
C23 C33 C43 117.9(4) . . ?
C43 C33 C24 111.1(4) . . ?
C24 C34 C44 106.4(4) . . ?
C25 C34 C24 124.0(5) . . ?
C25 C34 C44 117.2(5) . . ?
C26 C35 C25 104.0(5) . . ?
C45 C35 C25 121.9(5) . . ?
C45 C35 C26 121.3(5) . . ?
C26 C36 C27 123.4(5) . . ?
C26 C36 C47 118.3(5) . . ?
C47 C36 C27 105.4(4) . . ?
C27 C37 C48 106.8(4) . . ?
C28 C37 C27 121.1(4) . . ?
C28 C37 C48 119.8(4) . . ?
C28 C38 C29 105.9(4) . . ?
C50 C38 C28 120.8(4) . . ?
C50 C38 C29 120.9(4) . . ?
C29 C39 C30 119.8(5) . . ?
C29 C39 C40 113.9(4) . . ?
C30 C39 C40 113.6(4) . . ?
C39 C40 C41 102.4(4) . . ?
C51 C40 C39 125.9(4) . . ?
C51 C40 C41 119.6(4) . . ?
C31 C41 C40 110.0(4) . . ?
C54 C41 C31 117.8(5) . . ?
C54 C41 C40 120.1(4) . . ?
C32 C42 C54 120.3(5) . . ?
C32 C42 C55 119.4(5) . . ?
C55 C42 C54 108.8(4) . . ?
C33 C43 C44 109.7(4) . . ?
C55 C43 C33 118.8(5) . . ?
C55 C43 C44 119.6(5) . . ?
C43 C44 C34 105.0(5) . . ?
C60 C44 C34 122.0(5) . . ?
C60 C44 C43 119.9(5) . . ?
C35 C45 C46 118.8(5) . . ?
C35 C45 C60 118.1(5) . . ?
C46 C45 C60 110.9(5) . . ?
C45 C46 C58 104.5(5) . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 C58 123.6(5) . . ?
C36 C47 C48 109.2(5) . . ?
C46 C47 C36 122.4(4) . . ?
C46 C47 C48 116.3(5) . . ?
C37 C48 C47 108.7(4) . . ?
C49 C48 C37 120.4(4) . . ?
C49 C48 C47 119.2(5) . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 C57 122.5(5) . . ?
C50 C49 C57 104.1(4) . . ?
C38 C50 C49 119.6(4) . . ?
C38 C50 C51 117.7(4) . . ?
C51 C50 C49 110.6(4) . . ?
C40 C51 C50 117.9(4) . . ?
C40 C51 C52 118.6(4) . . ?
C50 C51 C52 112.0(4) . . ?
C51 C52 C57 104.8(4) . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 C57 121.6(4) . . ?
C52 C53 C54 120.7(4) . . ?
C52 C53 C56 118.4(4) . . ?
C56 C53 C54 109.8(4) . . ?
C41 C54 C42 122.8(5) . . ?
C41 C54 C53 120.1(4) . . ?
C53 C54 C42 104.4(4) . . ?
C43 C55 C42 120.4(5) . . ?
C43 C55 C56 121.3(5) . . ?
C56 C55 C42 106.0(4) . . ?
C55 C56 C53 110.9(4) . . ?
C59 C56 C53 118.2(4) . . ?
C59 C56 C55 118.1(4) . . ?
C52 C57 C49 108.4(4) . . ?
C58 C57 C49 119.4(5) . . ?
C58 C57 C52 120.5(5) . . ?
C57 C58 C46 118.9(6) . . ?
C57 C58 C59 119.2(5) . . ?
C59 C58 C46 110.4(5) . . ?
C56 C59 C58 121.9(5) . . ?
C56 C59 C60 119.8(5) . . ?
C60 C59 C58 106.2(5) . . ?
C44 C60 C45 119.0(6) . . ?
C44 C60 C59 121.4(5) . . ?
C59 C60 C45 108.0(5) . . ?
C62 C61 C84 131.84(19) . . ?
C96 C61 C62 119.70(19) . . ?
C96 C61 C84 104.78(17) . . ?
C63 C62 C61 128.5(2) . . ?
C94 C62 C61 115.82(19) . . ?
C94 C62 C63 113.84(19) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.6(2) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 118.2 . . ?
C63 C64 C65 123.6(2) . . ?
C65 C64 H64 118.2 . . ?
C64 C65 H65 120.8 . . ?
C66 C65 C64 118.4(2) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 C67 133.8(2) . . ?
C65 C66 C94 117.5(2) . . ?
C94 C66 C67 106.28(18) . . ?
C68 C67 C66 133.7(2) . . ?
C68 C67 C92 116.1(2) . . ?
C92 C67 C66 105.57(18) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(2) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 H69 119.1 . . ?
C70 C69 C68 121.7(2) . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C71 133.8(2) . . ?
C69 C70 C91 115.4(2) . . ?
C91 C70 C71 105.57(18) . . ?
C72 C71 C70 135.1(2) . . ?
C72 C71 C90 117.1(2) . . ?
C90 C71 C70 106.32(19) . . ?
C71 C72 H72 120.8 . . ?
C71 C72 C73 118.5(2) . . ?
C73 C72 H72 120.8 . . ?
C72 C73 H73 118.2 . . ?
C74 C73 C72 123.5(2) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.7(2) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 C76 129.6(2) . . ?
C90 C75 C74 113.39(19) . . ?
C90 C75 C76 115.64(18) . . ?
C75 C76 C77 136.30(18) . . ?
C87 C76 C75 118.43(18) . . ?
C87 C76 C77 104.28(17) . . ?
C78 C77 C76 109.43(17) . . ?
C78 C77 C97 121.07(18) . . ?
C97 C77 C76 128.66(18) . . ?
C77 C78 C79 121.29(17) . . ?
C77 C78 C86 108.30(17) . . ?
C79 C78 C86 128.58(17) . . ?
C80 C79 C78 125.91(17) . . ?
C107 C79 C78 117.16(18) . . ?
C107 C79 C80 116.88(18) . . ?
C79 C80 C81 127.54(17) . . ?
C110 C80 C79 118.20(18) . . ?
C110 C80 C81 111.56(17) . . ?
C82 C81 C80 131.03(18) . . ?
C115 C81 C80 110.32(17) . . ?
C115 C81 C82 118.22(18) . . ?
C81 C82 C83 126.89(18) . . ?
C81 C82 C118 116.33(18) . . ?
C118 C82 C83 116.60(17) . . ?
C82 C83 C85 131.39(17) . . ?
C84 C83 C82 119.77(18) . . ?
C84 C83 C85 107.54(17) . . ?
C83 C84 C61 110.89(18) . . ?
C83 C84 C128 121.81(19) . . ?
C128 C84 C61 127.30(18) . . ?
C86 C85 C83 135.89(18) . . ?
C86 C85 C96 117.86(18) . . ?
C96 C85 C83 104.05(16) . . ?
C85 C86 C78 138.16(19) . . ?
C85 C86 C87 117.46(17) . . ?
C87 C86 C78 104.02(16) . . ?
C76 C87 C86 111.64(17) . . ?
C88 C87 C76 123.35(19) . . ?
C88 C87 C86 123.80(18) . . ?
C87 C88 C95 118.80(18) . . ?
C89 C88 C87 117.55(19) . . ?
C89 C88 C95 119.18(19) . . ?
C88 C89 C90 120.50(19) . . ?
C88 C89 C91 122.3(2) . . ?
C90 C89 C91 108.71(18) . . ?
C75 C90 C71 125.5(2) . . ?
C89 C90 C71 109.08(19) . . ?
C89 C90 C75 122.74(19) . . ?
C70 C91 C89 110.0(2) . . ?
C92 C91 C70 123.1(2) . . ?
C92 C91 C89 118.4(2) . . ?
C67 C92 C93 110.0(2) . . ?
C91 C92 C67 121.6(2) . . ?
C91 C92 C93 119.71(19) . . ?
C94 C93 C92 108.63(18) . . ?
C95 C93 C92 122.0(2) . . ?
C95 C93 C94 120.6(2) . . ?
C62 C94 C66 125.1(2) . . ?
C93 C94 C62 122.21(19) . . ?
C93 C94 C66 109.20(19) . . ?
C93 C95 C88 118.29(19) . . ?
C93 C95 C96 118.31(19) . . ?
C96 C95 C88 118.03(18) . . ?
C61 C96 C85 111.76(18) . . ?
C61 C96 C95 121.88(18) . . ?
C95 C96 C85 123.74(18) . . ?
C98 C97 C77 123.02(19) . . ?
C102 C97 C77 118.63(18) . . ?
C102 C97 C98 117.92(19) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.2(2) . . ?
C99 C98 H98 119.4 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.4(2) . . ?
C100 C99 H99 119.3 . . ?
C99 C100 C103 119.3(2) . . ?
C101 C100 C99 117.3(2) . . ?
C101 C100 C103 123.4(2) . . ?
C100 C101 H101 118.6 . . ?
C100 C101 C102 122.8(2) . . ?
C102 C101 H101 118.6 . . ?
C97 C102 C101 118.49(19) . . ?
C97 C102 C107 120.20(18) . . ?
C101 C102 C107 121.29(19) . . ?
C100 C103 C106 108.1(2) . . ?
C104 C103 C100 112.0(2) . . ?
C104 C103 C106 107.7(3) . . ?
C105 C103 C100 109.2(2) . . ?
C105 C103 C104 110.7(3) . . ?
C105 C103 C106 109.0(2) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C79 C107 C102 120.27(18) . . ?
C108 C107 C79 120.33(18) . . ?
C108 C107 C102 119.36(18) . . ?
C107 C108 H108 118.9 . . ?
C109 C108 C107 122.16(19) . . ?
C109 C108 H108 118.9 . . ?
C108 C109 C110 116.39(19) . . ?
C108 C109 C111 122.18(19) . . ?
C110 C109 C111 121.08(19) . . ?
C80 C110 C109 123.86(19) . . ?
C80 C110 H110 118.1 . . ?
C109 C110 H110 118.1 . . ?
C109 C111 C112 111.69(19) . . ?
C113 C111 C109 110.27(18) . . ?
C113 C111 C112 107.0(2) . . ?
C114 C111 C109 108.81(19) . . ?
C114 C111 C112 109.5(2) . . ?
C114 C111 C113 109.5(2) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C81 C115 H115 117.6 . . ?
C81 C115 C116 124.81(19) . . ?
C116 C115 H115 117.6 . . ?
C115 C116 C119 121.88(19) . . ?
C117 C116 C115 115.7(2) . . ?
C117 C116 C119 122.1(2) . . ?
C116 C117 H117 118.7 . . ?
C116 C117 C118 122.6(2) . . ?
C118 C117 H117 118.7 . . ?
C82 C118 C123 120.38(19) . . ?
C117 C118 C82 120.44(18) . . ?
C117 C118 C123 119.18(19) . . ?
C116 C119 C121 106.2(2) . . ?
C120 C119 C116 112.0(2) . . ?
C120 C119 C121 106.7(3) . . ?
C122 C119 C116 112.4(2) . . ?
C122 C119 C120 110.0(3) . . ?
C122 C119 C121 109.2(3) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C119 C122 H12G 109.5 . . ?
C119 C122 H12H 109.5 . . ?
C119 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C124 C123 C118 122.4(2) . . ?
C128 C123 C118 119.28(19) . . ?
C128 C123 C124 118.26(19) . . ?
C123 C124 H124 118.7 . . ?
C125 C124 C123 122.7(2) . . ?
C125 C124 H124 118.7 . . ?
C124 C125 C126 117.6(2) . . ?
C124 C125 C129 123.3(2) . . ?
C126 C125 C129 119.2(2) . . ?
C125 C126 H126 119.3 . . ?
C127 C126 C125 121.4(2) . . ?
C127 C126 H126 119.3 . . ?
C126 C127 H127 119.6 . . ?
C126 C127 C128 120.8(2) . . ?
C128 C127 H127 119.6 . . ?
C123 C128 C84 117.74(18) . . ?
C123 C128 C127 119.31(19) . . ?
C127 C128 C84 122.8(2) . . ?
C125 C129 C132 108.7(3) . . ?
C130 C129 C125 109.4(3) . . ?
C130 C129 C132 108.0(4) . . ?
C131 C129 C125 112.0(2) . . ?
C131 C129 C130 109.4(4) . . ?
C131 C129 C132 109.3(3) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 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 -3.9(6) . . . . ?
C1 C2 C3 C9 -146.7(4) . . . . ?
C1 C2 C8 C15 0.6(7) . . . . ?
C1 C2 C8 C16 144.2(5) . . . . ?
C1 C6 C12 C13 -2.1(4) . . . . ?
C1 C6 C12 C21 -144.5(4) . . . . ?
C1 C7 C13 C12 3.7(4) . . . . ?
C1 C7 C13 C30 145.1(4) . . . . ?
C1 C7 C14 C15 2.5(6) . . . . ?
C1 C7 C14 C22 -136.4(4) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C2 C1 C6 C12 143.3(5) . . . . ?
C2 C1 C7 C13 -146.2(4) . . . . ?
C2 C1 C7 C14 -2.9(6) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 C10 -136.2(4) . . . . ?
C2 C3 C9 C16 1.0(4) . . . . ?
C2 C3 C9 C17 142.9(3) . . . . ?
C2 C8 C15 C14 -1.1(6) . . . . ?
C2 C8 C15 C23 137.3(4) . . . . ?
C2 C8 C16 C9 -0.5(4) . . . . ?
C2 C8 C16 C24 -141.9(4) . . . . ?
C3 C2 C8 C15 -142.6(4) . . . . ?
C3 C2 C8 C16 1.0(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C5 C11 -142.3(4) . . . . ?
C3 C4 C10 C18 -0.8(6) . . . . ?
C3 C4 C10 C19 142.5(4) . . . . ?
C3 C9 C16 C8 -0.4(4) . . . . ?
C3 C9 C16 C24 142.6(3) . . . . ?
C3 C9 C17 C18 -0.7(5) . . . . ?
C3 C9 C17 C25 -136.2(4) . . . . ?
C4 C3 C9 C16 -140.8(4) . . . . ?
C4 C3 C9 C17 1.2(5) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C12 -139.3(4) . . . . ?
C4 C5 C11 C19 -1.4(4) . . . . ?
C4 C5 C11 C20 141.0(4) . . . . ?
C4 C10 C18 C17 1.3(6) . . . . ?
C4 C10 C18 C26 139.3(4) . . . . ?
C4 C10 C19 C11 -1.2(4) . . . . ?
C4 C10 C19 C27 -143.5(4) . . . . ?
C5 C4 C10 C18 -143.0(4) . . . . ?
C5 C4 C10 C19 0.3(4) . . . . ?
C5 C6 C12 C13 142.4(4) . . . . ?
C5 C6 C12 C21 0.0(6) . . . . ?
C5 C11 C19 C10 1.6(4) . . . . ?
C5 C11 C19 C27 145.7(4) . . . . ?
C5 C11 C20 C21 1.2(5) . . . . ?
C5 C11 C20 C28 -138.6(4) . . . . ?
C6 C1 C2 C3 2.3(6) . . . . ?
C6 C1 C2 C8 -136.6(5) . . . . ?
C6 C1 C7 C13 -5.1(5) . . . . ?
C6 C1 C7 C14 138.2(4) . . . . ?
C6 C5 C11 C19 -143.8(4) . . . . ?
C6 C5 C11 C20 -1.3(5) . . . . ?
C6 C12 C13 C7 -1.2(4) . . . . ?
C6 C12 C13 C30 -143.3(4) . . . . ?
C6 C12 C21 C20 -0.1(5) . . . . ?
C6 C12 C21 C29 136.0(4) . . . . ?
C7 C1 C2 C3 140.2(4) . . . . ?
C7 C1 C2 C8 1.2(6) . . . . ?
C7 C1 C6 C5 -138.3(4) . . . . ?
C7 C1 C6 C12 4.5(5) . . . . ?
C7 C13 C30 C31 -0.1(5) . . . . ?
C7 C13 C30 C39 -138.2(4) . . . . ?
C7 C14 C15 C8 -0.4(6) . . . . ?
C7 C14 C15 C23 -143.2(4) . . . . ?
C7 C14 C22 C31 -1.1(6) . . . . ?
C7 C14 C22 C32 143.3(4) . . . . ?
C8 C2 C3 C4 141.6(4) . . . . ?
C8 C2 C3 C9 -1.2(4) . . . . ?
C8 C15 C23 C32 -144.2(4) . . . . ?
C8 C15 C23 C33 0.4(5) . . . . ?
C8 C16 C24 C33 -1.1(5) . . . . ?
C8 C16 C24 C34 136.9(4) . . . . ?
C9 C3 C4 C5 138.2(4) . . . . ?
C9 C3 C4 C10 -0.4(6) . . . . ?
C9 C16 C24 C33 -140.0(3) . . . . ?
C9 C16 C24 C34 -2.1(5) . . . . ?
C9 C17 C18 C10 -0.5(6) . . . . ?
C9 C17 C18 C26 -142.4(4) . . . . ?
C9 C17 C25 C34 -6.8(6) . . . . ?
C9 C17 C25 C35 138.8(4) . . . . ?
C10 C4 C5 C6 143.2(4) . . . . ?
C10 C4 C5 C11 0.7(4) . . . . ?
C10 C18 C26 C35 -143.0(4) . . . . ?
C10 C18 C26 C36 0.5(6) . . . . ?
C10 C19 C27 C36 -2.3(6) . . . . ?
C10 C19 C27 C37 137.8(4) . . . . ?
C11 C5 C6 C1 138.1(4) . . . . ?
C11 C5 C6 C12 0.6(6) . . . . ?
C11 C19 C27 C36 -141.8(4) . . . . ?
C11 C19 C27 C37 -1.7(6) . . . . ?
C11 C20 C21 C12 -0.5(5) . . . . ?
C11 C20 C21 C29 -143.1(3) . . . . ?
C11 C20 C28 C37 -0.4(4) . . . . ?
C11 C20 C28 C38 141.8(3) . . . . ?
C12 C13 C30 C31 140.0(4) . . . . ?
C12 C13 C30 C39 1.9(5) . . . . ?
C12 C21 C29 C38 -140.9(4) . . . . ?
C12 C21 C29 C39 3.0(5) . . . . ?
C13 C7 C14 C15 139.6(4) . . . . ?
C13 C7 C14 C22 0.7(6) . . . . ?
C13 C12 C21 C20 -138.3(4) . . . . ?
C13 C12 C21 C29 -2.2(5) . . . . ?
C13 C30 C31 C22 -0.3(5) . . . . ?
C13 C30 C31 C41 -142.7(3) . . . . ?
C13 C30 C39 C29 -1.2(6) . . . . ?
C13 C30 C39 C40 138.3(4) . . . . ?
C14 C7 C13 C12 -141.5(4) . . . . ?
C14 C7 C13 C30 -0.1(5) . . . . ?
C14 C15 C23 C32 -2.3(4) . . . . ?
C14 C15 C23 C33 142.3(3) . . . . ?
C14 C22 C31 C30 0.9(5) . . . . ?
C14 C22 C31 C41 139.9(4) . . . . ?
C14 C22 C32 C23 -3.5(4) . . . . ?
C14 C22 C32 C42 -145.5(4) . . . . ?
C15 C8 C16 C9 143.0(4) . . . . ?
C15 C8 C16 C24 1.6(5) . . . . ?
C15 C14 C22 C31 -142.5(4) . . . . ?
C15 C14 C22 C32 1.9(4) . . . . ?
C15 C23 C32 C22 3.6(4) . . . . ?
C15 C23 C32 C42 143.4(4) . . . . ?
C15 C23 C33 C24 0.2(5) . . . . ?
C15 C23 C33 C43 -139.6(4) . . . . ?
C16 C8 C15 C14 -139.6(4) . . . . ?
C16 C8 C15 C23 -1.2(5) . . . . ?
C16 C9 C17 C18 139.4(4) . . . . ?
C16 C9 C17 C25 3.9(5) . . . . ?
C16 C24 C33 C23 0.2(5) . . . . ?
C16 C24 C33 C43 142.5(3) . . . . ?
C16 C24 C34 C25 -1.0(6) . . . . ?
C16 C24 C34 C44 -141.6(3) . . . . ?
C17 C9 C16 C8 -142.4(3) . . . . ?
C17 C9 C16 C24 0.6(4) . . . . ?
C17 C18 C26 C35 -0.1(4) . . . . ?
C17 C18 C26 C36 143.4(4) . . . . ?
C17 C25 C34 C24 5.1(6) . . . . ?
C17 C25 C34 C44 141.9(4) . . . . ?
C17 C25 C35 C26 1.5(4) . . . . ?
C17 C25 C35 C45 -140.3(4) . . . . ?
C18 C10 C19 C11 140.6(4) . . . . ?
C18 C10 C19 C27 -1.7(6) . . . . ?
C18 C17 C25 C34 -147.0(4) . . . . ?
C18 C17 C25 C35 -1.5(4) . . . . ?
C18 C26 C35 C25 -0.8(4) . . . . ?
C18 C26 C35 C45 141.3(4) . . . . ?
C18 C26 C36 C27 -4.7(6) . . . . ?
C18 C26 C36 C47 -140.4(4) . . . . ?
C19 C10 C18 C17 -135.2(5) . . . . ?
C19 C10 C18 C26 2.7(6) . . . . ?
C19 C11 C20 C21 137.8(4) . . . . ?
C19 C11 C20 C28 -2.0(5) . . . . ?
C19 C27 C36 C26 5.6(6) . . . . ?
C19 C27 C36 C47 146.1(4) . . . . ?
C19 C27 C37 C28 -0.6(6) . . . . ?
C19 C27 C37 C48 -142.6(4) . . . . ?
C20 C11 C19 C10 -141.0(4) . . . . ?
C20 C11 C19 C27 3.1(6) . . . . ?
C20 C21 C29 C38 0.6(3) . . . . ?
C20 C21 C29 C39 144.5(3) . . . . ?
C20 C28 C37 C27 1.7(5) . . . . ?
C20 C28 C37 C48 138.9(3) . . . . ?
C20 C28 C38 C29 1.5(3) . . . . ?
C20 C28 C38 C50 -140.8(3) . . . . ?
C21 C12 C13 C7 142.0(4) . . . . ?
C21 C12 C13 C30 -0.1(5) . . . . ?
C21 C20 C28 C37 -143.4(3) . . . . ?
C21 C20 C28 C38 -1.2(4) . . . . ?
C21 C29 C38 C28 -1.3(3) . . . . ?
C21 C29 C38 C50 141.0(3) . . . . ?
C21 C29 C39 C30 -1.2(5) . . . . ?
C21 C29 C39 C40 -140.6(3) . . . . ?
C22 C14 C15 C8 142.9(4) . . . . ?
C22 C14 C15 C23 0.1(4) . . . . ?
C22 C31 C41 C40 -142.7(4) . . . . ?
C22 C31 C41 C54 0.0(5) . . . . ?
C22 C32 C42 C54 0.9(6) . . . . ?
C22 C32 C42 C55 140.1(4) . . . . ?
C23 C32 C42 C54 -137.7(4) . . . . ?
C23 C32 C42 C55 1.5(6) . . . . ?
C23 C33 C43 C44 143.2(4) . . . . ?
C23 C33 C43 C55 0.5(5) . . . . ?
C24 C33 C43 C44 0.4(4) . . . . ?
C24 C33 C43 C55 -142.3(3) . . . . ?
C24 C34 C44 C43 -0.2(4) . . . . ?
C24 C34 C44 C60 140.6(4) . . . . ?
C25 C17 C18 C10 142.9(4) . . . . ?
C25 C17 C18 C26 1.0(4) . . . . ?
C25 C34 C44 C43 -143.9(4) . . . . ?
C25 C34 C44 C60 -3.2(6) . . . . ?
C25 C35 C45 C46 136.9(4) . . . . ?
C25 C35 C45 C60 -2.2(6) . . . . ?
C26 C35 C45 C46 1.4(6) . . . . ?
C26 C35 C45 C60 -137.7(4) . . . . ?
C26 C36 C47 C46 1.5(6) . . . . ?
C26 C36 C47 C48 142.4(4) . . . . ?
C27 C36 C47 C46 -141.4(4) . . . . ?
C27 C36 C47 C48 -0.5(4) . . . . ?
C27 C37 C48 C47 0.4(4) . . . . ?
C27 C37 C48 C49 143.1(4) . . . . ?
C28 C20 C21 C12 142.9(3) . . . . ?
C28 C20 C21 C29 0.3(3) . . . . ?
C28 C37 C48 C47 -142.2(3) . . . . ?
C28 C37 C48 C49 0.5(5) . . . . ?
C28 C38 C50 C49 -0.4(4) . . . . ?
C28 C38 C50 C51 138.6(3) . . . . ?
C29 C38 C50 C49 -137.2(3) . . . . ?
C29 C38 C50 C51 1.9(4) . . . . ?
C29 C39 C40 C41 147.1(3) . . . . ?
C29 C39 C40 C51 5.6(5) . . . . ?
C30 C31 C41 C40 0.5(4) . . . . ?
C30 C31 C41 C54 143.1(4) . . . . ?
C30 C39 C40 C41 5.2(4) . . . . ?
C30 C39 C40 C51 -136.4(4) . . . . ?
C31 C22 C32 C23 137.9(4) . . . . ?
C31 C22 C32 C42 -4.1(6) . . . . ?
C31 C30 C39 C29 -144.5(4) . . . . ?
C31 C30 C39 C40 -5.0(4) . . . . ?
C31 C41 C54 C42 -3.0(6) . . . . ?
C31 C41 C54 C53 -138.6(4) . . . . ?
C32 C22 C31 C30 -135.3(4) . . . . ?
C32 C22 C31 C41 3.8(6) . . . . ?
C32 C23 C33 C24 138.4(4) . . . . ?
C32 C23 C33 C43 -1.4(5) . . . . ?
C32 C42 C54 C41 2.6(6) . . . . ?
C32 C42 C54 C53 143.9(4) . . . . ?
C32 C42 C55 C43 -2.4(5) . . . . ?
C32 C42 C55 C56 -145.0(4) . . . . ?
C33 C23 C32 C22 -139.5(4) . . . . ?
C33 C23 C32 C42 0.3(6) . . . . ?
C33 C24 C34 C25 141.0(4) . . . . ?
C33 C24 C34 C44 0.5(4) . . . . ?
C33 C43 C44 C34 -0.1(4) . . . . ?
C33 C43 C44 C60 -141.9(4) . . . . ?
C33 C43 C55 C42 1.3(5) . . . . ?
C33 C43 C55 C56 138.2(4) . . . . ?
C34 C24 C33 C23 -142.9(3) . . . . ?
C34 C24 C33 C43 -0.6(4) . . . . ?
C34 C25 C35 C26 144.4(4) . . . . ?
C34 C25 C35 C45 2.6(6) . . . . ?
C34 C44 C60 C45 3.5(6) . . . . ?
C34 C44 C60 C59 -135.2(4) . . . . ?
C35 C25 C34 C24 -136.8(5) . . . . ?
C35 C25 C34 C44 0.0(6) . . . . ?
C35 C26 C36 C27 135.5(5) . . . . ?
C35 C26 C36 C47 -0.3(6) . . . . ?
C35 C45 C46 C47 -0.3(6) . . . . ?
C35 C45 C46 C58 -143.3(4) . . . . ?
C35 C45 C60 C44 -0.9(5) . . . . ?
C35 C45 C60 C59 142.9(4) . . . . ?
C36 C26 C35 C25 -143.2(4) . . . . ?
C36 C26 C35 C45 -1.2(6) . . . . ?
C36 C27 C37 C28 141.3(4) . . . . ?
C36 C27 C37 C48 -0.7(4) . . . . ?
C36 C47 C48 C37 0.1(4) . . . . ?
C36 C47 C48 C49 -143.2(4) . . . . ?
C37 C27 C36 C26 -139.7(4) . . . . ?
C37 C27 C36 C47 0.7(4) . . . . ?
C37 C28 C38 C29 143.0(3) . . . . ?
C37 C28 C38 C50 0.7(4) . . . . ?
C37 C48 C49 C50 -0.3(5) . . . . ?
C37 C48 C49 C57 -135.9(4) . . . . ?
C38 C28 C37 C27 -137.9(4) . . . . ?
C38 C28 C37 C48 -0.7(4) . . . . ?
C38 C29 C39 C30 136.2(4) . . . . ?
C38 C29 C39 C40 -3.2(5) . . . . ?
C38 C50 C51 C40 0.2(4) . . . . ?
C38 C50 C51 C52 -142.8(3) . . . . ?
C39 C29 C38 C28 -142.4(4) . . . . ?
C39 C29 C38 C50 -0.1(5) . . . . ?
C39 C30 C31 C22 145.0(4) . . . . ?
C39 C30 C31 C41 2.6(4) . . . . ?
C39 C40 C41 C31 -3.3(4) . . . . ?
C39 C40 C41 C54 -144.9(4) . . . . ?
C39 C40 C51 C50 -4.1(5) . . . . ?
C39 C40 C51 C52 136.4(4) . . . . ?
C40 C41 C54 C42 135.7(4) . . . . ?
C40 C41 C54 C53 0.1(5) . . . . ?
C40 C51 C52 C53 -1.0(5) . . . . ?
C40 C51 C52 C57 -143.3(3) . . . . ?
C41 C40 C51 C50 -139.8(3) . . . . ?
C41 C40 C51 C52 0.7(5) . . . . ?
C42 C55 C56 C53 1.8(4) . . . . ?
C42 C55 C56 C59 142.9(3) . . . . ?
C43 C44 C60 C45 138.7(4) . . . . ?
C43 C44 C60 C59 0.0(6) . . . . ?
C43 C55 C56 C53 -140.4(4) . . . . ?
C43 C55 C56 C59 0.6(5) . . . . ?
C44 C43 C55 C42 -137.8(4) . . . . ?
C44 C43 C55 C56 -0.8(5) . . . . ?
C45 C46 C47 C36 -1.2(6) . . . . ?
C45 C46 C47 C48 -139.6(4) . . . . ?
C45 C46 C58 C57 144.9(4) . . . . ?
C45 C46 C58 C59 1.7(4) . . . . ?
C46 C45 C60 C44 -143.0(4) . . . . ?
C46 C45 C60 C59 0.7(5) . . . . ?
C46 C47 C48 C37 143.6(4) . . . . ?
C46 C47 C48 C49 0.4(5) . . . . ?
C46 C58 C59 C56 140.9(4) . . . . ?
C46 C58 C59 C60 -1.3(4) . . . . ?
C47 C46 C58 C57 4.0(6) . . . . ?
C47 C46 C58 C59 -139.2(4) . . . . ?
C47 C48 C49 C50 138.6(4) . . . . ?
C47 C48 C49 C57 3.0(5) . . . . ?
C48 C49 C50 C38 0.3(5) . . . . ?
C48 C49 C50 C51 -141.5(4) . . . . ?
C48 C49 C57 C52 140.2(4) . . . . ?
C48 C49 C57 C58 -3.1(6) . . . . ?
C49 C50 C51 C40 142.7(3) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C49 C57 C58 C46 -0.4(6) . . . . ?
C49 C57 C58 C59 139.5(4) . . . . ?
C50 C49 C57 C52 -1.4(4) . . . . ?
C50 C49 C57 C58 -144.7(4) . . . . ?
C50 C51 C52 C53 141.7(4) . . . . ?
C50 C51 C52 C57 -0.6(4) . . . . ?
C51 C40 C41 C31 141.3(3) . . . . ?
C51 C40 C41 C54 -0.3(5) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C51 C52 C53 C56 -139.4(4) . . . . ?
C51 C52 C57 C49 1.3(4) . . . . ?
C51 C52 C57 C58 144.1(4) . . . . ?
C52 C53 C54 C41 -0.4(5) . . . . ?
C52 C53 C54 C42 -143.0(4) . . . . ?
C52 C53 C56 C55 142.9(4) . . . . ?
C52 C53 C56 C59 1.9(5) . . . . ?
C52 C57 C58 C46 -139.2(4) . . . . ?
C52 C57 C58 C59 0.7(6) . . . . ?
C53 C52 C57 C49 -140.7(4) . . . . ?
C53 C52 C57 C58 2.1(6) . . . . ?
C53 C56 C59 C58 0.8(6) . . . . ?
C53 C56 C59 C60 138.1(4) . . . . ?
C54 C42 C55 C43 141.1(4) . . . . ?
C54 C42 C55 C56 -1.6(4) . . . . ?
C54 C53 C56 C55 -1.3(4) . . . . ?
C54 C53 C56 C59 -142.3(4) . . . . ?
C55 C42 C54 C41 -140.4(4) . . . . ?
C55 C42 C54 C53 0.8(4) . . . . ?
C55 C43 C44 C34 142.3(4) . . . . ?
C55 C43 C44 C60 0.5(6) . . . . ?
C55 C56 C59 C58 -137.4(4) . . . . ?
C55 C56 C59 C60 -0.1(5) . . . . ?
C56 C53 C54 C41 142.8(4) . . . . ?
C56 C53 C54 C42 0.3(4) . . . . ?
C56 C59 C60 C44 -0.2(6) . . . . ?
C56 C59 C60 C45 -142.8(4) . . . . ?
C57 C49 C50 C38 142.7(3) . . . . ?
C57 C49 C50 C51 1.0(4) . . . . ?
C57 C52 C53 C54 136.9(4) . . . . ?
C57 C52 C53 C56 -3.3(5) . . . . ?
C57 C58 C59 C56 -2.1(7) . . . . ?
C57 C58 C59 C60 -144.3(4) . . . . ?
C58 C46 C47 C36 134.4(4) . . . . ?
C58 C46 C47 C48 -3.9(6) . . . . ?
C58 C59 C60 C44 143.0(4) . . . . ?
C58 C59 C60 C45 0.3(4) . . . . ?
C60 C45 C46 C47 141.5(4) . . . . ?
C60 C45 C46 C58 -1.5(4) . . . . ?
C61 C62 C63 C64 -160.5(2) . . . . ?
C61 C62 C94 C66 155.55(19) . . . . ?
C61 C62 C94 C93 -1.2(3) . . . . ?
C61 C84 C128 C123 161.64(19) . . . . ?
C61 C84 C128 C127 -22.3(3) . . . . ?
C62 C61 C84 C83 148.3(2) . . . . ?
C62 C61 C84 C128 -31.4(3) . . . . ?
C62 C61 C96 C85 -150.86(17) . . . . ?
C62 C61 C96 C95 11.4(3) . . . . ?
C62 C63 C64 C65 3.9(3) . . . . ?
C63 C62 C94 C66 -10.5(3) . . . . ?
C63 C62 C94 C93 -167.23(19) . . . . ?
C63 C64 C65 C66 -4.7(3) . . . . ?
C64 C65 C66 C67 157.7(2) . . . . ?
C64 C65 C66 C94 -1.9(3) . . . . ?
C65 C66 C67 C68 -12.9(4) . . . . ?
C65 C66 C67 C92 -166.7(2) . . . . ?
C65 C66 C94 C62 10.0(3) . . . . ?
C65 C66 C94 C93 169.25(19) . . . . ?
C66 C67 C68 C69 -144.9(2) . . . . ?
C66 C67 C92 C91 152.2(2) . . . . ?
C66 C67 C92 C93 4.7(2) . . . . ?
C67 C66 C94 C62 -154.8(2) . . . . ?
C67 C66 C94 C93 4.5(2) . . . . ?
C67 C68 C69 C70 -0.4(4) . . . . ?
C67 C92 C93 C94 -2.0(2) . . . . ?
C67 C92 C93 C95 145.5(2) . . . . ?
C68 C67 C92 C91 -6.9(3) . . . . ?
C68 C67 C92 C93 -154.5(2) . . . . ?
C68 C69 C70 C71 144.2(3) . . . . ?
C68 C69 C70 C91 -5.9(3) . . . . ?
C69 C70 C71 C72 18.9(4) . . . . ?
C69 C70 C71 C90 -146.2(3) . . . . ?
C69 C70 C91 C89 153.1(2) . . . . ?
C69 C70 C91 C92 5.9(3) . . . . ?
C70 C71 C72 C73 -162.4(2) . . . . ?
C70 C71 C90 C75 156.9(2) . . . . ?
C70 C71 C90 C89 -4.8(2) . . . . ?
C70 C91 C92 C67 0.6(3) . . . . ?
C70 C91 C92 C93 145.1(2) . . . . ?
C71 C70 C91 C89 -5.0(2) . . . . ?
C71 C70 C91 C92 -152.2(2) . . . . ?
C71 C72 C73 C74 6.1(4) . . . . ?
C72 C71 C90 C75 -11.2(3) . . . . ?
C72 C71 C90 C89 -173.0(2) . . . . ?
C72 C73 C74 C75 -4.6(3) . . . . ?
C73 C74 C75 C76 161.7(2) . . . . ?
C73 C74 C75 C90 -4.3(3) . . . . ?
C74 C75 C76 C77 9.1(4) . . . . ?
C74 C75 C76 C87 -157.4(2) . . . . ?
C74 C75 C90 C71 12.4(3) . . . . ?
C74 C75 C90 C89 171.81(19) . . . . ?
C75 C76 C77 C78 -154.3(2) . . . . ?
C75 C76 C77 C97 36.3(4) . . . . ?
C75 C76 C87 C86 154.70(17) . . . . ?
C75 C76 C87 C88 -13.2(3) . . . . ?
C76 C75 C90 C71 -155.6(2) . . . . ?
C76 C75 C90 C89 3.8(3) . . . . ?
C76 C77 C78 C79 -172.14(17) . . . . ?
C76 C77 C78 C86 -6.3(2) . . . . ?
C76 C77 C97 C98 -5.3(3) . . . . ?
C76 C77 C97 C102 167.10(19) . . . . ?
C76 C87 C88 C89 5.3(3) . . . . ?
C76 C87 C88 C95 161.44(18) . . . . ?
C77 C76 C87 C86 -15.7(2) . . . . ?
C77 C76 C87 C88 176.36(18) . . . . ?
C77 C78 C79 C80 -173.41(19) . . . . ?
C77 C78 C79 C107 9.5(3) . . . . ?
C77 C78 C86 C85 169.3(2) . . . . ?
C77 C78 C86 C87 -3.1(2) . . . . ?
C77 C97 C98 C99 179.8(2) . . . . ?
C77 C97 C102 C101 177.58(19) . . . . ?
C77 C97 C102 C107 -3.7(3) . . . . ?
C78 C77 C97 C98 -173.57(19) . . . . ?
C78 C77 C97 C102 -1.2(3) . . . . ?
C78 C79 C80 C81 39.7(3) . . . . ?
C78 C79 C80 C110 -160.6(2) . . . . ?
C78 C79 C107 C102 -14.3(3) . . . . ?
C78 C79 C107 C108 163.32(19) . . . . ?
C78 C86 C87 C76 12.2(2) . . . . ?
C78 C86 C87 C88 179.99(18) . . . . ?
C79 C78 C86 C85 -26.2(4) . . . . ?
C79 C78 C86 C87 161.40(19) . . . . ?
C79 C80 C81 C82 -78.9(3) . . . . ?
C79 C80 C81 C115 108.9(2) . . . . ?
C79 C80 C110 C109 -7.8(3) . . . . ?
C79 C107 C108 C109 2.1(3) . . . . ?
C80 C79 C107 C102 168.38(18) . . . . ?
C80 C79 C107 C108 -14.0(3) . . . . ?
C80 C81 C82 C83 28.7(3) . . . . ?
C80 C81 C82 C118 -156.6(2) . . . . ?
C80 C81 C115 C116 166.48(19) . . . . ?
C81 C80 C110 C109 155.0(2) . . . . ?
C81 C82 C83 C84 176.69(18) . . . . ?
C81 C82 C83 C85 11.5(3) . . . . ?
C81 C82 C118 C117 -13.0(3) . . . . ?
C81 C82 C118 C123 166.83(18) . . . . ?
C81 C115 C116 C117 -4.5(3) . . . . ?
C81 C115 C116 C119 -177.7(2) . . . . ?
C82 C81 C115 C116 -6.8(3) . . . . ?
C82 C83 C84 C61 -163.40(17) . . . . ?
C82 C83 C84 C128 16.3(3) . . . . ?
C82 C83 C85 C86 5.8(4) . . . . ?
C82 C83 C85 C96 167.64(19) . . . . ?
C82 C118 C123 C124 -160.5(2) . . . . ?
C82 C118 C123 C128 16.3(3) . . . . ?
C83 C82 C118 C117 162.37(19) . . . . ?
C83 C82 C118 C123 -17.8(3) . . . . ?
C83 C84 C128 C123 -18.0(3) . . . . ?
C83 C84 C128 C127 158.03(19) . . . . ?
C83 C85 C86 C78 -13.2(4) . . . . ?
C83 C85 C86 C87 158.6(2) . . . . ?
C83 C85 C96 C61 -7.2(2) . . . . ?
C83 C85 C96 C95 -169.07(17) . . . . ?
C84 C61 C62 C63 -0.6(4) . . . . ?
C84 C61 C62 C94 -164.2(2) . . . . ?
C84 C61 C96 C85 10.0(2) . . . . ?
C84 C61 C96 C95 172.29(17) . . . . ?
C84 C83 C85 C86 -160.8(2) . . . . ?
C84 C83 C85 C96 1.11(19) . . . . ?
C85 C83 C84 C61 5.0(2) . . . . ?
C85 C83 C84 C128 -175.34(17) . . . . ?
C85 C86 C87 C76 -162.15(17) . . . . ?
C85 C86 C87 C88 5.7(3) . . . . ?
C86 C78 C79 C80 23.9(3) . . . . ?
C86 C78 C79 C107 -153.23(19) . . . . ?
C86 C85 C96 C61 158.63(17) . . . . ?
C86 C85 C96 C95 -3.2(3) . . . . ?
C86 C87 C88 C89 -161.11(18) . . . . ?
C86 C87 C88 C95 -5.0(3) . . . . ?
C87 C76 C77 C78 13.5(2) . . . . ?
C87 C76 C77 C97 -155.9(2) . . . . ?
C87 C88 C89 C90 7.3(3) . . . . ?
C87 C88 C89 C91 151.6(2) . . . . ?
C87 C88 C95 C93 -153.61(19) . . . . ?
C87 C88 C95 C96 0.1(3) . . . . ?
C88 C89 C90 C71 150.44(19) . . . . ?
C88 C89 C90 C75 -11.9(3) . . . . ?
C88 C89 C91 C70 -145.8(2) . . . . ?
C88 C89 C91 C92 3.1(3) . . . . ?
C88 C95 C96 C61 -156.11(18) . . . . ?
C88 C95 C96 C85 4.0(3) . . . . ?
C89 C88 C95 C93 2.1(3) . . . . ?
C89 C88 C95 C96 155.83(18) . . . . ?
C89 C91 C92 C67 -144.0(2) . . . . ?
C89 C91 C92 C93 0.5(3) . . . . ?
C90 C71 C72 C73 1.4(3) . . . . ?
C90 C75 C76 C77 174.8(2) . . . . ?
C90 C75 C76 C87 8.3(3) . . . . ?
C90 C89 C91 C70 2.2(2) . . . . ?
C90 C89 C91 C92 151.1(2) . . . . ?
C91 C70 C71 C72 171.0(3) . . . . ?
C91 C70 C71 C90 6.0(2) . . . . ?
C91 C89 C90 C71 1.8(2) . . . . ?
C91 C89 C90 C75 -160.54(19) . . . . ?
C91 C92 C93 C94 -150.3(2) . . . . ?
C91 C92 C93 C95 -2.8(3) . . . . ?
C92 C67 C68 C69 6.8(3) . . . . ?
C92 C93 C94 C62 158.34(19) . . . . ?
C92 C93 C94 C66 -1.7(2) . . . . ?
C92 C93 C95 C88 1.4(3) . . . . ?
C92 C93 C95 C96 -152.2(2) . . . . ?
C93 C95 C96 C61 -2.4(3) . . . . ?
C93 C95 C96 C85 157.71(18) . . . . ?
C94 C62 C63 C64 3.4(3) . . . . ?
C94 C66 C67 C68 148.2(2) . . . . ?
C94 C66 C67 C92 -5.5(2) . . . . ?
C94 C93 C95 C88 145.3(2) . . . . ?
C94 C93 C95 C96 -8.4(3) . . . . ?
C95 C88 C89 C90 -148.8(2) . . . . ?
C95 C88 C89 C91 -4.5(3) . . . . ?
C95 C93 C94 C62 10.2(3) . . . . ?
C95 C93 C94 C66 -149.77(19) . . . . ?
C96 C61 C62 C63 154.3(2) . . . . ?
C96 C61 C62 C94 -9.3(3) . . . . ?
C96 C61 C84 C83 -9.3(2) . . . . ?
C96 C61 C84 C128 171.07(19) . . . . ?
C96 C85 C86 C78 -173.2(2) . . . . ?
C96 C85 C86 C87 -1.5(3) . . . . ?
C97 C77 C78 C79 -1.8(3) . . . . ?
C97 C77 C78 C86 164.03(17) . . . . ?
C97 C98 C99 C100 0.8(4) . . . . ?
C97 C102 C107 C79 11.7(3) . . . . ?
C97 C102 C107 C108 -165.90(19) . . . . ?
C98 C97 C102 C101 -9.7(3) . . . . ?
C98 C97 C102 C107 169.12(19) . . . . ?
C98 C99 C100 C101 -6.4(4) . . . . ?
C98 C99 C100 C103 174.8(2) . . . . ?
C99 C100 C101 C102 3.8(4) . . . . ?
C99 C100 C103 C104 -177.2(3) . . . . ?
C99 C100 C103 C105 59.8(3) . . . . ?
C99 C100 C103 C106 -58.7(3) . . . . ?
C100 C101 C102 C97 4.2(3) . . . . ?
C100 C101 C102 C107 -174.5(2) . . . . ?
C101 C100 C103 C104 4.0(4) . . . . ?
C101 C100 C103 C105 -119.0(3) . . . . ?
C101 C100 C103 C106 122.6(3) . . . . ?
C101 C102 C107 C79 -169.6(2) . . . . ?
C101 C102 C107 C108 12.8(3) . . . . ?
C102 C97 C98 C99 7.4(3) . . . . ?
C102 C107 C108 C109 179.7(2) . . . . ?
C103 C100 C101 C102 -177.4(2) . . . . ?
C107 C79 C80 C81 -143.2(2) . . . . ?
C107 C79 C80 C110 16.5(3) . . . . ?
C107 C108 C109 C110 7.0(3) . . . . ?
C107 C108 C109 C111 -179.7(2) . . . . ?
C108 C109 C110 C80 -4.2(3) . . . . ?
C108 C109 C111 C112 14.5(3) . . . . ?
C108 C109 C111 C113 133.4(2) . . . . ?
C108 C109 C111 C114 -106.5(3) . . . . ?
C110 C80 C81 C82 120.3(2) . . . . ?
C110 C80 C81 C115 -51.9(2) . . . . ?
C110 C109 C111 C112 -172.6(2) . . . . ?
C110 C109 C111 C113 -53.7(3) . . . . ?
C110 C109 C111 C114 66.5(3) . . . . ?
C111 C109 C110 C80 -177.5(2) . . . . ?
C115 C81 C82 C83 -159.66(19) . . . . ?
C115 C81 C82 C118 15.1(3) . . . . ?
C115 C116 C117 C118 7.0(3) . . . . ?
C115 C116 C119 C120 -152.5(3) . . . . ?
C115 C116 C119 C121 91.3(3) . . . . ?
C115 C116 C119 C122 -28.1(4) . . . . ?
C116 C117 C118 C82 1.8(3) . . . . ?
C116 C117 C118 C123 -178.0(2) . . . . ?
C117 C116 C119 C120 34.7(4) . . . . ?
C117 C116 C119 C121 -81.5(3) . . . . ?
C117 C116 C119 C122 159.1(3) . . . . ?
C117 C118 C123 C124 19.3(3) . . . . ?
C117 C118 C123 C128 -163.92(19) . . . . ?
C118 C82 C83 C84 1.9(3) . . . . ?
C118 C82 C83 C85 -163.27(19) . . . . ?
C118 C123 C124 C125 175.0(2) . . . . ?
C118 C123 C128 C84 1.6(3) . . . . ?
C118 C123 C128 C127 -174.55(19) . . . . ?
C119 C116 C117 C118 -179.7(2) . . . . ?
C123 C124 C125 C126 -0.1(4) . . . . ?
C123 C124 C125 C129 -178.8(3) . . . . ?
C124 C123 C128 C84 178.6(2) . . . . ?
C124 C123 C128 C127 2.4(3) . . . . ?
C124 C125 C126 C127 1.5(4) . . . . ?
C124 C125 C129 C130 120.2(3) . . . . ?
C124 C125 C129 C131 -1.3(5) . . . . ?
C124 C125 C129 C132 -122.2(3) . . . . ?
C125 C126 C127 C128 -1.0(4) . . . . ?
C126 C125 C129 C130 -58.5(4) . . . . ?
C126 C125 C129 C131 -179.9(3) . . . . ?
C126 C125 C129 C132 59.2(4) . . . . ?
C126 C127 C128 C84 -177.0(2) . . . . ?
C126 C127 C128 C123 -1.0(3) . . . . ?
C128 C123 C124 C125 -1.9(4) . . . . ?
C129 C125 C126 C127 -179.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.899 0.000 1248.3 326.2 ?
2 0.000 -0.862 0.500 1248.3 326.2 ?
3 0.311 0.192 0.999 23.8 0.0 ?
4 0.311 0.308 0.499 23.8 0.0 ?
5 0.689 0.692 0.501 23.8 0.0 ?
6 0.689 0.808 0.001 23.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.489
