#------------------------------------------------------------------------------
#$Date: 2020-02-27 01:43:02 +0200 (Thu, 27 Feb 2020) $
#$Revision: 248452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134246
loop_
_publ_author_name
'Shi, Tan-Hao'
'Guo, Qing-Hui'
'Tong, Shuo'
'Wang, Mei-Xiang'
_publ_section_title
;
 Toward the synthesis of a highly strained hydrocarbon belt.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00112
_journal_year                    2020
_chemical_formula_moiety         'C72 H72'
_chemical_formula_sum            'C72 H72'
_chemical_formula_weight         937.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                91.66(3)
_cell_angle_beta                 97.12(3)
_cell_angle_gamma                114.55(3)
_cell_formula_units_Z            2
_cell_length_a                   15.004(3)
_cell_length_b                   15.137(3)
_cell_length_c                   16.382(3)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4582
_cell_measurement_theta_min      1.2577
_cell_volume                     3344.8(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45366
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         1.258
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         15192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1050
_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)+(0.0934P)²+2.1835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12838
_reflns_number_total             15192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00112_si_007.cif
_cod_data_source_block           mx6702_sq
_cod_original_cell_volume        3344.6(14)
_cod_database_code               4134246
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C13(H13), C18(H18), C22(H22), C26(H26), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C51(H51A,H51B), C61(H61A,H61B), C71(H71A,H71B)
2.c Me refined with riding coordinates:
 C59(H59A,H59B,H59C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C11(H11), C15(H15), C20(H20), C24(H24), C28(H28), C32(H32),
 C34(H34), C36(H36), C38(H38), C44(H44), C46(H46), C48(H48), C54(H54), C56(H56),
  C58(H58), C64(H64), C66(H66), C68(H68)
2.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.10270(18) 0.75056(19) 0.69876(16) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.056444 0.780216 0.709633 0.044 Uiso 1 1 calc R U . . .
C2 C 0.09605(17) 0.67762(18) 0.76412(16) 0.0346(5) Uani 1 1 d . . . . .
C3 C 0.08147(17) 0.58203(19) 0.74553(16) 0.0358(5) Uani 1 1 d . . . . .
H3 H 0.054952 0.552016 0.690937 0.043 Uiso 1 1 calc R U . . .
C4 C 0.10548(17) 0.52987(18) 0.80640(16) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.12824(17) 0.44374(18) 0.78234(15) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.123197 0.438067 0.720798 0.041 Uiso 1 1 calc R U . . .
C6 C 0.23721(18) 0.47910(18) 0.81769(16) 0.0355(5) Uani 1 1 d . . . . .
C7 C 0.30821(18) 0.49303(18) 0.76583(16) 0.0357(5) Uani 1 1 d . . . . .
H7 H 0.288139 0.462807 0.710958 0.043 Uiso 1 1 calc R U . . .
C8 C 0.40756(18) 0.55045(19) 0.79355(16) 0.0352(5) Uani 1 1 d . . . . .
C9 C 0.48125(18) 0.59116(19) 0.73303(16) 0.0367(6) Uani 1 1 d . . . . .
H9 H 0.442031 0.572832 0.676329 0.044 Uiso 1 1 calc R U . . .
C10 C 0.51921(18) 0.70176(19) 0.74949(16) 0.0364(6) Uani 1 1 d . . . . .
C11 C 0.50143(18) 0.75768(19) 0.68957(16) 0.0379(6) Uani 1 1 d . . . . .
H11 H 0.484790 0.732521 0.633239 0.045 Uiso 1 1 calc R U . . .
C12 C 0.50751(18) 0.84976(19) 0.71041(16) 0.0373(6) Uani 1 1 d . . . . .
C13 C 0.45945(19) 0.89979(19) 0.65196(16) 0.0389(6) Uani 1 1 d . . . . .
H13 H 0.424515 0.853760 0.601468 0.047 Uiso 1 1 calc R U . . .
C14 C 0.37979(19) 0.90635(18) 0.69945(16) 0.0363(5) Uani 1 1 d . . . . .
C15 C 0.28018(19) 0.85386(19) 0.66916(16) 0.0382(6) Uani 1 1 d . . . . .
H15 H 0.260198 0.832736 0.611998 0.046 Uiso 1 1 calc R U . . .
C16 C 0.20947(18) 0.83187(18) 0.72134(16) 0.0371(6) Uani 1 1 d . . . . .
C17 C 0.23789(18) 0.86965(18) 0.80448(16) 0.0356(5) Uani 1 1 d . . . . .
C18 C 0.15905(18) 0.82812(19) 0.86105(17) 0.0374(6) Uani 1 1 d . . . . .
H18 H 0.101548 0.841799 0.838212 0.045 Uiso 1 1 calc R U . . .
C19 C 0.12636(16) 0.71810(18) 0.84641(16) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.14193(16) 0.66210(18) 0.90839(16) 0.0327(5) Uani 1 1 d . . . . .
H20 H 0.156637 0.687539 0.964568 0.039 Uiso 1 1 calc R U . . .
C21 C 0.13613(16) 0.56987(18) 0.88876(15) 0.0317(5) Uani 1 1 d . . . . .
C22 C 0.18441(18) 0.51865(19) 0.94600(15) 0.0347(5) Uani 1 1 d . . . . .
H22 H 0.135125 0.449266 0.944777 0.042 Uiso 1 1 calc R U . . .
C23 C 0.26744(18) 0.51893(18) 0.89966(15) 0.0334(5) Uani 1 1 d . . . . .
C24 C 0.36794(18) 0.57150(19) 0.92931(16) 0.0337(5) Uani 1 1 d . . . . .
H24 H 0.388617 0.594610 0.986068 0.040 Uiso 1 1 calc R U . . .
C25 C 0.43853(17) 0.59046(19) 0.87618(16) 0.0347(5) Uani 1 1 d . . . . .
C26 C 0.54586(18) 0.66876(19) 0.89592(16) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.590191 0.637736 0.882608 0.043 Uiso 1 1 calc R U . . .
C27 C 0.54996(17) 0.74115(19) 0.83206(16) 0.0361(6) Uani 1 1 d . . . . .
C28 C 0.56298(17) 0.83640(19) 0.85189(16) 0.0366(6) Uani 1 1 d . . . . .
H28 H 0.588976 0.865311 0.906853 0.044 Uiso 1 1 calc R U . . .
C29 C 0.53855(17) 0.88975(18) 0.79258(15) 0.0345(5) Uani 1 1 d . . . . .
C30 C 0.52018(18) 0.97934(18) 0.81346(16) 0.0352(5) Uani 1 1 d . . . . .
H30 H 0.556938 1.030773 0.777841 0.042 Uiso 1 1 calc R U . . .
C31 C 0.40936(18) 0.94378(17) 0.78190(15) 0.0334(5) Uani 1 1 d . . . . .
C32 C 0.33774(18) 0.92835(17) 0.83313(16) 0.0332(5) Uani 1 1 d . . . . .
H32 H 0.357030 0.958084 0.888158 0.040 Uiso 1 1 calc R U . . .
C33 C 0.07584(18) 0.71133(19) 0.60833(17) 0.0387(6) Uani 1 1 d . . . . .
C34 C 0.12047(19) 0.65777(19) 0.57263(17) 0.0395(6) Uani 1 1 d . . . . .
H34 H 0.168399 0.643554 0.606147 0.047 Uiso 1 1 calc R U . . .
C35 C 0.09602(19) 0.6251(2) 0.48929(17) 0.0429(6) Uani 1 1 d . . . . .
C36 C 0.0265(2) 0.6475(2) 0.44153(18) 0.0483(7) Uani 1 1 d . . . . .
H36 H 0.009647 0.625560 0.384447 0.058 Uiso 1 1 calc R U . . .
C37 C -0.0192(2) 0.7000(2) 0.47311(18) 0.0444(6) Uani 1 1 d . . . . .
C38 C 0.00676(18) 0.7322(2) 0.55807(17) 0.0406(6) Uani 1 1 d . . . . .
H38 H -0.023681 0.768861 0.581282 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1433(2) 0.5661(2) 0.4526(2) 0.0553(8) Uani 1 1 d . . . . .
H39A H 0.203393 0.574501 0.489612 0.083 Uiso 1 1 calc R U . . .
H39B H 0.160713 0.588385 0.398802 0.083 Uiso 1 1 calc R U . . .
H39C H 0.096711 0.497084 0.445608 0.083 Uiso 1 1 calc R U . . .
C40 C -0.0919(3) 0.7267(3) 0.4202(2) 0.0704(10) Uani 1 1 d . . . . .
H40A H -0.058656 0.768569 0.378575 0.106 Uiso 1 1 calc R U . . .
H40B H -0.117673 0.761769 0.454830 0.106 Uiso 1 1 calc R U . . .
H40C H -0.146821 0.667335 0.392540 0.106 Uiso 1 1 calc R U . . .
C41 C 0.1889(2) 0.86915(19) 0.95115(17) 0.0409(6) Uani 1 1 d . . . . .
H41A H 0.252196 0.866282 0.972733 0.049 Uiso 1 1 calc R U . . .
H41B H 0.137961 0.827336 0.983330 0.049 Uiso 1 1 calc R U . . .
C42 C 0.2013(2) 0.9743(2) 0.9648(2) 0.0529(7) Uani 1 1 d . . . . .
H42A H 0.251663 1.016372 0.933216 0.079 Uiso 1 1 calc R U . . .
H42B H 0.222224 0.996572 1.023718 0.079 Uiso 1 1 calc R U . . .
H42C H 0.138086 0.977361 0.946362 0.079 Uiso 1 1 calc R U . . .
C43 C 0.05911(18) 0.34452(19) 0.80708(16) 0.0363(5) Uani 1 1 d . . . . .
C44 C -0.04220(19) 0.3170(2) 0.79579(17) 0.0396(6) Uani 1 1 d . . . . .
H44 H -0.067793 0.360752 0.774207 0.048 Uiso 1 1 calc R U . . .
C45 C -0.1077(2) 0.2252(2) 0.81580(19) 0.0476(7) Uani 1 1 d . . . . .
C46 C -0.0694(2) 0.1624(2) 0.8465(2) 0.0571(8) Uani 1 1 d . . . . .
H46 H -0.113006 0.100390 0.860686 0.069 Uiso 1 1 calc R U . . .
C47 C 0.0320(3) 0.1883(3) 0.8571(2) 0.0650(9) Uani 1 1 d . . . . .
C48 C 0.0949(2) 0.2787(2) 0.8370(2) 0.0528(8) Uani 1 1 d . . . . .
H48 H 0.164129 0.296406 0.843839 0.063 Uiso 1 1 calc R U . . .
C49 C -0.2175(2) 0.1976(3) 0.8047(3) 0.0691(10) Uani 1 1 d . . . . .
H49A H -0.234142 0.222348 0.853751 0.104 Uiso 1 1 calc R U . . .
H49B H -0.253677 0.126389 0.796976 0.104 Uiso 1 1 calc R U . . .
H49C H -0.235972 0.225941 0.756044 0.104 Uiso 1 1 calc R U . . .
C50 C 0.0736(4) 0.1191(3) 0.8918(4) 0.1119(19) Uani 1 1 d . . . . .
H50A H 0.036773 0.085804 0.935594 0.168 Uiso 1 1 calc R U . . .
H50B H 0.143675 0.155997 0.914622 0.168 Uiso 1 1 calc R U . . .
H50C H 0.067075 0.070742 0.847703 0.168 Uiso 1 1 calc R U . . .
C51 C 0.21649(19) 0.5593(2) 1.03605(16) 0.0402(6) Uani 1 1 d . . . . .
H51A H 0.256459 0.630619 1.038923 0.048 Uiso 1 1 calc R U . . .
H51B H 0.258993 0.530061 1.063579 0.048 Uiso 1 1 calc R U . . .
C52 C 0.1287(2) 0.5387(3) 1.08198(18) 0.0519(7) Uani 1 1 d . . . . .
H52A H 0.086867 0.568168 1.055400 0.078 Uiso 1 1 calc R U . . .
H52B H 0.152856 0.566503 1.139438 0.078 Uiso 1 1 calc R U . . .
H52C H 0.089969 0.468040 1.080683 0.078 Uiso 1 1 calc R U . . .
C53 C 0.5592(2) 0.5514(2) 0.73478(17) 0.0419(6) Uani 1 1 d . . . . .
C54 C 0.5390(2) 0.4594(2) 0.75789(19) 0.0486(7) Uani 1 1 d . . . . .
H54 H 0.477389 0.422827 0.776083 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6064(2) 0.4175(3) 0.7555(2) 0.0544(8) Uani 1 1 d . . . . .
C56 C 0.6955(3) 0.4725(3) 0.7277(2) 0.0648(10) Uani 1 1 d . . . . .
H56 H 0.741916 0.445222 0.724842 0.078 Uiso 1 1 calc R U . . .
C57 C 0.7187(2) 0.5659(3) 0.7040(3) 0.0703(10) Uani 1 1 d . . . . .
C58 C 0.6490(2) 0.6041(2) 0.7075(2) 0.0576(8) Uani 1 1 d . . . . .
H58 H 0.663279 0.667573 0.690938 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5841(3) 0.3194(3) 0.7824(3) 0.0773(11) Uani 1 1 d . . . . .
H59A H 0.518420 0.292359 0.799721 0.116 Uiso 1 1 calc R U . . .
H59B H 0.585012 0.276985 0.736494 0.116 Uiso 1 1 calc R U . . .
H59C H 0.634082 0.323783 0.828848 0.116 Uiso 1 1 calc R U . . .
C60 C 0.8156(3) 0.6225(4) 0.6739(4) 0.1118(19) Uani 1 1 d . . . . .
H60A H 0.868072 0.610238 0.706429 0.168 Uiso 1 1 calc R U . . .
H60B H 0.831712 0.692251 0.680044 0.168 Uiso 1 1 calc R U . . .
H60C H 0.810306 0.601788 0.615546 0.168 Uiso 1 1 calc R U . . .
C61 C 0.5804(2) 0.7130(2) 0.98605(17) 0.0436(6) Uani 1 1 d . . . . .
H61A H 0.643244 0.772278 0.988962 0.052 Uiso 1 1 calc R U . . .
H61B H 0.530392 0.733160 1.003851 0.052 Uiso 1 1 calc R U . . .
C62 C 0.5959(3) 0.6458(2) 1.0444(2) 0.0583(8) Uani 1 1 d . . . . .
H62A H 0.640679 0.620666 1.024622 0.087 Uiso 1 1 calc R U . . .
H62B H 0.532133 0.591323 1.048074 0.087 Uiso 1 1 calc R U . . .
H62C H 0.625166 0.681016 1.099132 0.087 Uiso 1 1 calc R U . . .
C63 C 0.5327(2) 0.9947(2) 0.62417(17) 0.0467(7) Uani 1 1 d . . . . .
C64 C 0.6264(2) 1.0047(2) 0.6119(2) 0.0561(8) Uani 1 1 d . . . . .
H64 H 0.644841 0.952703 0.622532 0.067 Uiso 1 1 calc R U . . .
C65 C 0.6940(3) 1.0897(3) 0.5843(2) 0.0682(10) Uani 1 1 d . . . . .
C66 C 0.6646(3) 1.1626(3) 0.5676(2) 0.0698(11) Uani 1 1 d . . . . .
H66 H 0.710131 1.220656 0.548782 0.084 Uiso 1 1 calc R U . . .
C67 C 0.5705(3) 1.1553(2) 0.5771(2) 0.0635(10) Uani 1 1 d . . . . .
C68 C 0.5050(3) 1.0694(2) 0.60594(19) 0.0544(8) Uani 1 1 d . . . . .
H68 H 0.440609 1.062265 0.613083 0.065 Uiso 1 1 calc R U . . .
C69 C 0.7961(3) 1.0998(4) 0.5734(3) 0.1037(17) Uani 1 1 d . . . . .
H69A H 0.842668 1.133296 0.623632 0.156 Uiso 1 1 calc R U . . .
H69B H 0.817572 1.137772 0.526423 0.156 Uiso 1 1 calc R U . . .
H69C H 0.794306 1.034970 0.563189 0.156 Uiso 1 1 calc R U . . .
C70 C 0.5378(4) 1.2346(3) 0.5571(3) 0.0898(14) Uani 1 1 d . . . . .
H70A H 0.595327 1.294059 0.549316 0.135 Uiso 1 1 calc R U . . .
H70B H 0.506949 1.247533 0.602554 0.135 Uiso 1 1 calc R U . . .
H70C H 0.489662 1.213730 0.506218 0.135 Uiso 1 1 calc R U . . .
C71 C 0.55559(18) 1.02325(18) 0.90312(15) 0.0350(5) Uani 1 1 d . . . . .
H71A H 0.514100 0.977147 0.939298 0.042 Uiso 1 1 calc R U . . .
H71B H 0.624770 1.032047 0.919238 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5508(2) 1.1207(2) 0.91667(18) 0.0429(6) Uani 1 1 d . . . . .
H72A H 0.589889 1.166030 0.879670 0.064 Uiso 1 1 calc R U . . .
H72B H 0.577605 1.147404 0.974136 0.064 Uiso 1 1 calc R U . . .
H72C H 0.481685 1.111583 0.904957 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 H1 106.9 . . ?
C2 C1 C16 103.8(2) . . ?
C16 C1 H1 106.9 . . ?
C33 C1 H1 106.9 . . ?
C33 C1 C2 117.8(2) . . ?
C33 C1 C16 113.8(2) . . ?
C3 C2 C1 123.9(2) . . ?
C3 C2 C19 119.2(2) . . ?
C19 C2 C1 115.6(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 C21 120.4(2) . . ?
C21 C4 C5 117.1(2) . . ?
C4 C5 H5 107.3 . . ?
C6 C5 C4 103.03(19) . . ?
C6 C5 H5 107.3 . . ?
C6 C5 C43 115.5(2) . . ?
C43 C5 C4 116.0(2) . . ?
C43 C5 H5 107.3 . . ?
C7 C6 C5 120.8(2) . . ?
C23 C6 C5 118.0(2) . . ?
C23 C6 C7 119.5(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.1(2) . . ?
C7 C8 C25 120.0(2) . . ?
C25 C8 C9 117.4(2) . . ?
C8 C9 H9 106.8 . . ?
C8 C9 C10 103.76(19) . . ?
C10 C9 H9 106.8 . . ?
C53 C9 C8 115.4(2) . . ?
C53 C9 H9 106.8 . . ?
C53 C9 C10 116.6(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 C27 119.5(2) . . ?
C27 C10 C9 117.2(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 122.0(2) . . ?
C11 C12 C29 119.5(2) . . ?
C29 C12 C13 116.9(2) . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 102.6(2) . . ?
C14 C13 H13 107.6 . . ?
C63 C13 C12 114.2(2) . . ?
C63 C13 H13 107.6 . . ?
C63 C13 C14 116.9(2) . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 C31 120.1(2) . . ?
C31 C14 C13 117.2(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C1 123.3(2) . . ?
C15 C16 C17 119.8(2) . . ?
C17 C16 C1 115.8(2) . . ?
C16 C17 C18 116.3(2) . . ?
C32 C17 C16 119.1(2) . . ?
C32 C17 C18 123.7(2) . . ?
C17 C18 H18 107.2 . . ?
C19 C18 C17 102.8(2) . . ?
C19 C18 H18 107.2 . . ?
C41 C18 C17 116.7(2) . . ?
C41 C18 H18 107.2 . . ?
C41 C18 C19 115.2(2) . . ?
C2 C19 C18 116.6(2) . . ?
C20 C19 C2 119.8(2) . . ?
C20 C19 C18 122.6(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C4 C21 C22 115.8(2) . . ?
C20 C21 C4 118.8(2) . . ?
C20 C21 C22 123.7(2) . . ?
C21 C22 H22 107.2 . . ?
C21 C22 C23 102.12(19) . . ?
C23 C22 H22 107.2 . . ?
C51 C22 C21 116.9(2) . . ?
C51 C22 H22 107.2 . . ?
C51 C22 C23 115.5(2) . . ?
C6 C23 C22 115.3(2) . . ?
C24 C23 C6 119.9(2) . . ?
C24 C23 C22 123.6(2) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C8 C25 C26 115.4(2) . . ?
C24 C25 C8 119.2(2) . . ?
C24 C25 C26 124.2(2) . . ?
C25 C26 H26 107.4 . . ?
C27 C26 C25 103.0(2) . . ?
C27 C26 H26 107.4 . . ?
C27 C26 C61 115.3(2) . . ?
C61 C26 C25 115.8(2) . . ?
C61 C26 H26 107.4 . . ?
C10 C27 C26 115.9(2) . . ?
C28 C27 C10 119.1(2) . . ?
C28 C27 C26 123.8(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C12 C29 C30 115.7(2) . . ?
C28 C29 C12 119.3(2) . . ?
C28 C29 C30 123.6(2) . . ?
C29 C30 H30 107.3 . . ?
C29 C30 C31 102.46(19) . . ?
C31 C30 H30 107.3 . . ?
C71 C30 C29 115.2(2) . . ?
C71 C30 H30 107.3 . . ?
C71 C30 C31 116.7(2) . . ?
C14 C31 C30 115.3(2) . . ?
C14 C31 C32 119.3(2) . . ?
C32 C31 C30 123.9(2) . . ?
C17 C32 H32 119.6 . . ?
C31 C32 C17 120.7(2) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C1 122.8(2) . . ?
C38 C33 C1 118.7(2) . . ?
C38 C33 C34 118.4(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C39 120.5(3) . . ?
C36 C35 C34 118.2(3) . . ?
C36 C35 C39 121.3(3) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.9(3) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 117.8(3) . . ?
C36 C37 C40 122.4(3) . . ?
C38 C37 C40 119.7(3) . . ?
C33 C38 C37 121.3(3) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C41 H41A 108.8 . . ?
C18 C41 H41B 108.8 . . ?
C18 C41 C42 113.8(2) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C5 119.7(2) . . ?
C44 C43 C48 118.7(3) . . ?
C48 C43 C5 121.6(2) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C49 120.0(3) . . ?
C46 C45 C44 118.8(3) . . ?
C46 C45 C49 121.1(3) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C50 120.7(3) . . ?
C48 C47 C46 119.1(3) . . ?
C48 C47 C50 120.2(3) . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C51 H51A 109.1 . . ?
C22 C51 H51B 109.1 . . ?
C22 C51 C52 112.3(2) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
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 . . ?
C54 C53 C9 120.3(2) . . ?
C54 C53 C58 118.7(3) . . ?
C58 C53 C9 120.9(3) . . ?
C53 C54 H54 118.9 . . ?
C53 C54 C55 122.1(3) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C59 121.2(3) . . ?
C56 C55 C54 117.5(3) . . ?
C56 C55 C59 121.3(3) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(3) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C58 118.1(3) . . ?
C56 C57 C60 120.3(3) . . ?
C58 C57 C60 121.6(4) . . ?
C53 C58 C57 121.5(3) . . ?
C53 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 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 . . ?
C26 C61 H61A 108.8 . . ?
C26 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C26 114.0(3) . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
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 . . ?
C64 C63 C13 120.1(3) . . ?
C68 C63 C13 120.7(3) . . ?
C68 C63 C64 119.1(3) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(4) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C69 120.3(4) . . ?
C66 C65 C64 118.2(4) . . ?
C66 C65 C69 121.6(4) . . ?
C65 C66 H66 118.6 . . ?
C65 C66 C67 122.8(3) . . ?
C67 C66 H66 118.6 . . ?
C66 C67 C68 117.4(4) . . ?
C66 C67 C70 122.7(3) . . ?
C68 C67 C70 119.8(4) . . ?
C63 C68 C67 121.2(3) . . ?
C63 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C30 C71 H71A 109.1 . . ?
C30 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 C30 112.7(2) . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 H1 1.0000 . ?
C1 C2 1.542(4) . ?
C1 C16 1.551(3) . ?
C1 C33 1.520(4) . ?
C2 C3 1.389(4) . ?
C2 C19 1.403(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 C5 1.532(3) . ?
C4 C21 1.402(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.522(3) . ?
C5 C43 1.530(4) . ?
C6 C7 1.396(3) . ?
C6 C23 1.395(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 C9 1.525(3) . ?
C8 C25 1.406(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.531(4) . ?
C9 C53 1.519(4) . ?
C10 C11 1.386(4) . ?
C10 C27 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 C13 1.528(4) . ?
C12 C29 1.399(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.539(4) . ?
C13 C63 1.526(4) . ?
C14 C15 1.385(4) . ?
C14 C31 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.530(3) . ?
C17 C32 1.396(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.530(4) . ?
C18 C41 1.522(4) . ?
C19 C20 1.400(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 C22 1.531(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.536(3) . ?
C22 C51 1.520(4) . ?
C23 C24 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(3) . ?
C25 C26 1.538(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.525(4) . ?
C26 C61 1.537(4) . ?
C27 C28 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 C30 1.529(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.533(3) . ?
C30 C71 1.529(3) . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(4) . ?
C33 C38 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(4) . ?
C35 C36 1.387(4) . ?
C35 C39 1.504(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 C38 1.412(4) . ?
C37 C40 1.504(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.530(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(4) . ?
C43 C48 1.388(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.405(4) . ?
C45 C46 1.377(4) . ?
C45 C49 1.507(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(5) . ?
C47 C48 1.379(5) . ?
C47 C50 1.515(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.521(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.373(4) . ?
C53 C58 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.402(4) . ?
C55 C56 1.391(5) . ?
C55 C59 1.474(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 C58 1.396(5) . ?
C57 C60 1.503(5) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.484(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.391(4) . ?
C63 C68 1.385(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(5) . ?
C65 C66 1.371(6) . ?
C65 C69 1.509(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.398(6) . ?
C67 C68 1.404(4) . ?
C67 C70 1.503(6) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.518(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
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 160.5(2) . . . . ?
C1 C2 C19 C18 1.7(3) . . . . ?
C1 C2 C19 C20 -167.3(2) . . . . ?
C1 C16 C17 C18 -1.9(3) . . . . ?
C1 C16 C17 C32 167.4(2) . . . . ?
C1 C33 C34 C35 -178.3(2) . . . . ?
C1 C33 C38 C37 178.3(2) . . . . ?
C2 C1 C16 C15 117.4(3) . . . . ?
C2 C1 C16 C17 -50.1(3) . . . . ?
C2 C1 C33 C34 -54.6(3) . . . . ?
C2 C1 C33 C38 127.8(3) . . . . ?
C2 C3 C4 C5 -156.3(2) . . . . ?
C2 C3 C4 C21 5.8(4) . . . . ?
C2 C19 C20 C21 5.6(3) . . . . ?
C3 C2 C19 C18 169.3(2) . . . . ?
C3 C2 C19 C20 0.3(3) . . . . ?
C3 C4 C5 C6 114.1(2) . . . . ?
C3 C4 C5 C43 -118.7(3) . . . . ?
C3 C4 C21 C20 0.1(3) . . . . ?
C3 C4 C21 C22 -165.6(2) . . . . ?
C4 C5 C6 C7 -115.9(3) . . . . ?
C4 C5 C6 C23 49.1(3) . . . . ?
C4 C5 C43 C44 43.4(3) . . . . ?
C4 C5 C43 C48 -139.9(3) . . . . ?
C4 C21 C22 C23 54.1(3) . . . . ?
C4 C21 C22 C51 -178.8(2) . . . . ?
C5 C4 C21 C20 162.7(2) . . . . ?
C5 C4 C21 C22 -3.0(3) . . . . ?
C5 C6 C7 C8 161.1(2) . . . . ?
C5 C6 C23 C22 2.2(3) . . . . ?
C5 C6 C23 C24 -165.8(2) . . . . ?
C5 C43 C44 C45 178.2(2) . . . . ?
C5 C43 C48 C47 -178.2(3) . . . . ?
C6 C5 C43 C44 164.0(2) . . . . ?
C6 C5 C43 C48 -19.2(4) . . . . ?
C6 C7 C8 C9 -161.6(2) . . . . ?
C6 C7 C8 C25 4.0(4) . . . . ?
C6 C23 C24 C25 4.4(4) . . . . ?
C7 C6 C23 C22 167.5(2) . . . . ?
C7 C6 C23 C24 -0.5(4) . . . . ?
C7 C8 C9 C10 117.5(3) . . . . ?
C7 C8 C9 C53 -113.7(3) . . . . ?
C7 C8 C25 C24 0.0(4) . . . . ?
C7 C8 C25 C26 -168.3(2) . . . . ?
C8 C9 C10 C11 -115.7(3) . . . . ?
C8 C9 C10 C27 48.5(3) . . . . ?
C8 C9 C53 C54 28.3(4) . . . . ?
C8 C9 C53 C58 -156.4(3) . . . . ?
C8 C25 C26 C27 53.1(3) . . . . ?
C8 C25 C26 C61 180.0(2) . . . . ?
C9 C8 C25 C24 166.0(2) . . . . ?
C9 C8 C25 C26 -2.2(3) . . . . ?
C9 C10 C11 C12 159.8(2) . . . . ?
C9 C10 C27 C26 2.5(3) . . . . ?
C9 C10 C27 C28 -165.2(2) . . . . ?
C9 C53 C54 C55 176.0(3) . . . . ?
C9 C53 C58 C57 -176.0(3) . . . . ?
C10 C9 C53 C54 150.5(3) . . . . ?
C10 C9 C53 C58 -34.2(4) . . . . ?
C10 C11 C12 C13 -161.2(2) . . . . ?
C10 C11 C12 C29 4.3(4) . . . . ?
C10 C27 C28 C29 5.1(3) . . . . ?
C11 C10 C27 C26 167.0(2) . . . . ?
C11 C10 C27 C28 -0.7(3) . . . . ?
C11 C12 C13 C14 115.0(3) . . . . ?
C11 C12 C13 C63 -117.6(3) . . . . ?
C11 C12 C29 C28 0.1(3) . . . . ?
C11 C12 C29 C30 -166.3(2) . . . . ?
C12 C13 C14 C15 -113.8(3) . . . . ?
C12 C13 C14 C31 49.2(3) . . . . ?
C12 C13 C63 C64 34.5(4) . . . . ?
C12 C13 C63 C68 -149.5(3) . . . . ?
C12 C29 C30 C31 53.0(3) . . . . ?
C12 C29 C30 C71 -179.2(2) . . . . ?
C13 C12 C29 C28 166.4(2) . . . . ?
C13 C12 C29 C30 0.0(3) . . . . ?
C13 C14 C15 C16 157.8(2) . . . . ?
C13 C14 C31 C30 3.4(3) . . . . ?
C13 C14 C31 C32 -163.4(2) . . . . ?
C13 C63 C64 C65 178.2(3) . . . . ?
C13 C63 C68 C67 -177.4(3) . . . . ?
C14 C13 C63 C64 154.2(3) . . . . ?
C14 C13 C63 C68 -29.8(4) . . . . ?
C14 C15 C16 C1 -161.9(2) . . . . ?
C14 C15 C16 C17 5.2(4) . . . . ?
C14 C31 C32 C17 5.0(4) . . . . ?
C15 C14 C31 C30 166.4(2) . . . . ?
C15 C14 C31 C32 -0.4(4) . . . . ?
C15 C16 C17 C18 -169.8(2) . . . . ?
C15 C16 C17 C32 -0.5(4) . . . . ?
C16 C1 C2 C3 -116.9(3) . . . . ?
C16 C1 C2 C19 50.1(3) . . . . ?
C16 C1 C33 C34 67.3(3) . . . . ?
C16 C1 C33 C38 -110.4(3) . . . . ?
C16 C17 C18 C19 53.3(3) . . . . ?
C16 C17 C18 C41 -179.6(2) . . . . ?
C16 C17 C32 C31 -4.5(4) . . . . ?
C17 C18 C19 C2 -53.5(3) . . . . ?
C17 C18 C19 C20 115.2(2) . . . . ?
C17 C18 C41 C42 70.7(3) . . . . ?
C18 C17 C32 C31 163.9(2) . . . . ?
C18 C19 C20 C21 -162.7(2) . . . . ?
C19 C2 C3 C4 -6.0(3) . . . . ?
C19 C18 C41 C42 -168.6(2) . . . . ?
C19 C20 C21 C4 -5.8(3) . . . . ?
C19 C20 C21 C22 158.7(2) . . . . ?
C20 C21 C22 C23 -110.8(2) . . . . ?
C20 C21 C22 C51 16.3(3) . . . . ?
C21 C4 C5 C6 -48.5(3) . . . . ?
C21 C4 C5 C43 78.6(3) . . . . ?
C21 C22 C23 C6 -53.7(3) . . . . ?
C21 C22 C23 C24 113.7(3) . . . . ?
C21 C22 C51 C52 71.0(3) . . . . ?
C22 C23 C24 C25 -162.5(2) . . . . ?
C23 C6 C7 C8 -3.7(4) . . . . ?
C23 C22 C51 C52 -168.8(2) . . . . ?
C23 C24 C25 C8 -4.1(4) . . . . ?
C23 C24 C25 C26 163.0(2) . . . . ?
C24 C25 C26 C27 -114.5(3) . . . . ?
C24 C25 C26 C61 12.4(4) . . . . ?
C25 C8 C9 C10 -48.4(3) . . . . ?
C25 C8 C9 C53 80.4(3) . . . . ?
C25 C26 C27 C10 -53.2(3) . . . . ?
C25 C26 C27 C28 113.8(3) . . . . ?
C25 C26 C61 C62 71.9(3) . . . . ?
C26 C27 C28 C29 -161.5(2) . . . . ?
C27 C10 C11 C12 -4.1(4) . . . . ?
C27 C26 C61 C62 -167.7(2) . . . . ?
C27 C28 C29 C12 -4.9(4) . . . . ?
C27 C28 C29 C30 160.4(2) . . . . ?
C28 C29 C30 C31 -112.8(2) . . . . ?
C28 C29 C30 C71 15.0(3) . . . . ?
C29 C12 C13 C14 -50.9(3) . . . . ?
C29 C12 C13 C63 76.5(3) . . . . ?
C29 C30 C31 C14 -54.6(3) . . . . ?
C29 C30 C31 C32 111.5(3) . . . . ?
C29 C30 C71 C72 170.6(2) . . . . ?
C30 C31 C32 C17 -160.6(2) . . . . ?
C31 C14 C15 C16 -4.7(4) . . . . ?
C31 C30 C71 C72 -69.1(3) . . . . ?
C32 C17 C18 C19 -115.4(3) . . . . ?
C32 C17 C18 C41 11.7(4) . . . . ?
C33 C1 C2 C3 9.9(3) . . . . ?
C33 C1 C2 C19 176.9(2) . . . . ?
C33 C1 C16 C15 -11.9(4) . . . . ?
C33 C1 C16 C17 -179.4(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C33 C34 C35 C39 -178.8(3) . . . . ?
C34 C33 C38 C37 0.5(4) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C35 C36 C37 C40 177.9(3) . . . . ?
C36 C37 C38 C33 -0.2(4) . . . . ?
C38 C33 C34 C35 -0.7(4) . . . . ?
C39 C35 C36 C37 179.1(3) . . . . ?
C40 C37 C38 C33 -178.1(3) . . . . ?
C41 C18 C19 C2 178.5(2) . . . . ?
C41 C18 C19 C20 -12.8(3) . . . . ?
C43 C5 C6 C7 116.6(3) . . . . ?
C43 C5 C6 C23 -78.3(3) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C43 C44 C45 C49 178.7(3) . . . . ?
C44 C43 C48 C47 -1.4(5) . . . . ?
C44 C45 C46 C47 -0.5(5) . . . . ?
C45 C46 C47 C48 0.5(6) . . . . ?
C45 C46 C47 C50 179.4(4) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C48 C43 C44 C45 1.3(4) . . . . ?
C49 C45 C46 C47 -179.7(3) . . . . ?
C50 C47 C48 C43 -178.4(4) . . . . ?
C51 C22 C23 C6 178.3(2) . . . . ?
C51 C22 C23 C24 -14.2(4) . . . . ?
C53 C9 C10 C11 116.2(3) . . . . ?
C53 C9 C10 C27 -79.5(3) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C53 C54 C55 C59 178.6(3) . . . . ?
C54 C53 C58 C57 -0.6(5) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C55 C56 C57 C58 -0.8(6) . . . . ?
C55 C56 C57 C60 -179.7(4) . . . . ?
C56 C57 C58 C53 0.7(6) . . . . ?
C58 C53 C54 C55 0.6(5) . . . . ?
C59 C55 C56 C57 -178.4(4) . . . . ?
C60 C57 C58 C53 179.5(4) . . . . ?
C61 C26 C27 C10 179.6(2) . . . . ?
C61 C26 C27 C28 -13.3(3) . . . . ?
C63 C13 C14 C15 120.5(3) . . . . ?
C63 C13 C14 C31 -76.5(3) . . . . ?
C63 C64 C65 C66 -1.5(5) . . . . ?
C63 C64 C65 C69 178.6(4) . . . . ?
C64 C63 C68 C67 -1.3(5) . . . . ?
C64 C65 C66 C67 0.1(6) . . . . ?
C65 C66 C67 C68 0.7(5) . . . . ?
C65 C66 C67 C70 -178.7(4) . . . . ?
C66 C67 C68 C63 -0.1(5) . . . . ?
C68 C63 C64 C65 2.2(5) . . . . ?
C69 C65 C66 C67 180.0(4) . . . . ?
C70 C67 C68 C63 179.4(3) . . . . ?
C71 C30 C31 C14 178.5(2) . . . . ?
C71 C30 C31 C32 -15.4(3) . . . . ?
