#------------------------------------------------------------------------------
#$Date: 2020-06-05 04:33:23 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558180.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_1558180
loop_
_publ_author_name
'Shudo, Hiroki'
'Kuwayama, Motonobu'
'Segawa, Yasutomo'
'Itami, Kenichiro'
_publ_section_title
;
 Synthesis of Cycloiptycenes from Carbon Nanobelt
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02501A
_journal_year                    2020
_chemical_formula_moiety         'C132 H84, 2(C4 H8 O), 0.5(C5 H12)'
_chemical_formula_sum            'C142.5 H106 O2'
_chemical_formula_weight         1850.27
_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             2020-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-19 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                111.731(10)
_cell_angle_beta                 95.979(8)
_cell_angle_gamma                99.110(7)
_cell_formula_units_Z            1
_cell_length_a                   11.0799(9)
_cell_length_b                   15.4092(15)
_cell_length_c                   16.833(2)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.4580
_cell_measurement_theta_min      1.8690
_cell_volume                     2594.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  86.00   0.50  102.09    --    4.93  37.00  60.00  212
  2  ω    -15.00  33.00   0.50  102.09    --   -4.53 -99.00 -30.00   96
  3  ω     38.00  88.00   0.50  102.09    --    4.93 179.00-120.00  100
  4  ω    -20.00  86.00   0.50  102.09    --    4.93  37.00 150.00  212
  5  ω    -88.00 -43.00   0.50  102.09    --   -4.53 179.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074405000
_diffrn_orient_matrix_UB_12      0.0032963000
_diffrn_orient_matrix_UB_13      -0.0402012000
_diffrn_orient_matrix_UB_21      0.0368311000
_diffrn_orient_matrix_UB_22      0.0468426000
_diffrn_orient_matrix_UB_23      0.0225473000
_diffrn_orient_matrix_UB_31      0.0541163000
_diffrn_orient_matrix_UB_32      -0.0191749000
_diffrn_orient_matrix_UB_33      0.0001468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1831
_diffrn_reflns_av_unetI/netI     0.3051
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.772
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24058
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.772
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.625
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             977
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.3183
_refine_ls_R_factor_gt           0.1177
_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)+(0.1925P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.3871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3374
_reflns_number_total             10280
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02501a2.cif
_cod_data_source_block           4
_cod_original_cell_volume        2594.1(5)
_cod_original_formula_sum        'C142.50 H106 O2'
_cod_database_code               1558180
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C132 H84'
_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   0.999
_shelx_estimated_absorpt_t_min   0.993
_diffrn_oxdiff_digest_frames
;
01c9afa063635abd0be0705a8aaf70d4cb000252589
;
_diffrn_oxdiff_digest_hkl
;
0123c8304af2131c969b8c9afb18d97a254aa5
;
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01
_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. Restrained distances
 C67-C68 = C68-C69 = C69-C70
 1.54 with sigma of 0.01
 O1-C67 = O1-C70
 1.43 with sigma of 0.01
 C71-C72 = C72-C73 = C73-C74 = C74-C75
 1.54 with sigma of 0.01
 C71-C73
 2.54 with sigma of 0.01
 C74-C72
 2.54 with sigma of 0.01
 C73-C75
 2.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C75) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C75(0.25) H75A(0.25) H75B(0.25) H75C(0.25) C74(0.25) H74A(0.25)
 H74B(0.25) C73(0.25) H73A(0.25) H73B(0.25) C72(0.25) H72A(0.25) H72B(0.25)
 C71(0.25) H71A(0.25) H71B(0.25) H71C(0.25)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C11(H11), C14(H14), C21(H21), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C74(H74A,
 H74B), C73(H73A,H73B), C72(H72A,H72B)
6.c Me refined with riding coordinates:
 C75(H75A,H75B,H75C), C71(H71A,H71B,H71C)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C17(H17), C18(H18), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_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 1.974
_oxdiff_exptl_absorpt_empirical_full_min 0.478
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 0.5241(6) 0.1995(5) 0.7532(5) 0.0402(17) Uani 1 1 d . . . . .
C2 C 0.4894(6) 0.1379(5) 0.8053(5) 0.0436(18) Uani 1 1 d . . . . .
H2 H 0.400556 0.131670 0.812912 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5805(7) 0.1766(5) 0.8919(5) 0.0459(18) Uani 1 1 d . . . . .
C4 C 0.7007(6) 0.1872(5) 0.8841(5) 0.0457(18) Uani 1 1 d . . . . .
C5 C 0.7176(6) 0.1536(5) 0.7887(5) 0.0418(18) Uani 1 1 d . . . . .
H5 H 0.807207 0.160286 0.782949 0.050 Uiso 1 1 calc R . . . .
C6 C 0.6511(6) 0.2094(5) 0.7464(5) 0.0405(17) Uani 1 1 d . . . . .
C7 C 0.7003(6) 0.2559(5) 0.6975(5) 0.0460(19) Uani 1 1 d . . . . .
H7 H 0.786225 0.263072 0.694422 0.055 Uiso 1 1 calc R . . . .
C8 C 0.6231(6) 0.2925(5) 0.6523(5) 0.0412(17) Uani 1 1 d . . . . .
H8 H 0.655804 0.324408 0.618069 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4994(6) 0.2815(5) 0.6585(5) 0.0393(17) Uani 1 1 d . . . . .
C10 C 0.4504(6) 0.2358(5) 0.7099(5) 0.0401(17) Uani 1 1 d . . . . .
C11 C 0.3079(6) 0.2221(5) 0.6974(5) 0.0395(17) Uani 1 1 d . . . . .
H11 H 0.271139 0.190304 0.734081 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2769(6) 0.3217(5) 0.7172(5) 0.0437(18) Uani 1 1 d . . . . .
C13 C 0.3253(6) 0.3654(5) 0.6684(5) 0.0435(18) Uani 1 1 d . . . . .
C14 C 0.3994(6) 0.3058(5) 0.6044(5) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.435230 0.339018 0.568434 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3124(5) 0.2101(5) 0.5495(5) 0.0351(16) Uani 1 1 d . . . . .
C16 C 0.2620(6) 0.1639(5) 0.6014(5) 0.0405(17) Uani 1 1 d . . . . .
C17 C 0.1828(6) 0.0761(5) 0.5643(5) 0.0419(18) Uani 1 1 d . . . . .
H17 H 0.148337 0.046823 0.599860 0.050 Uiso 1 1 calc R . . . .
C18 C 0.1529(6) 0.0297(5) 0.4735(5) 0.0442(18) Uani 1 1 d . . . . .
H18 H 0.099341 -0.031805 0.447024 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2030(6) 0.0751(5) 0.4223(5) 0.0404(18) Uani 1 1 d . . . . .
C20 C 0.2841(5) 0.1639(5) 0.4616(5) 0.0359(17) Uani 1 1 d . . . . .
C21 C 0.3328(6) 0.1962(5) 0.3932(5) 0.0416(18) Uani 1 1 d . . . . .
H21 H 0.390486 0.260399 0.419678 0.050 Uiso 1 1 calc R . . . .
C22 C 0.2187(6) 0.1938(5) 0.3301(5) 0.0459(19) Uani 1 1 d . . . . .
C23 C 0.1408(6) 0.1065(5) 0.2919(5) 0.0408(18) Uani 1 1 d . . . . .
C24 C 0.1831(5) 0.0332(5) 0.3247(5) 0.0377(17) Uani 1 1 d . . . . .
H24 H 0.124894 -0.030775 0.298231 0.045 Uiso 1 1 calc R . . . .
C25 C 0.6466(6) 0.0513(5) 0.7434(5) 0.0385(17) Uani 1 1 d . . . . .
C26 C 0.6862(6) -0.0293(5) 0.6963(4) 0.0367(16) Uani 1 1 d . . . . .
C27 C 0.6042(6) -0.1174(5) 0.6598(5) 0.0378(17) Uani 1 1 d . . . . .
C28 C 0.4827(6) -0.1275(5) 0.6672(5) 0.0430(18) Uani 1 1 d . . . . .
H28 H 0.427639 -0.188350 0.640835 0.052 Uiso 1 1 calc R . . . .
C29 C 0.4403(6) -0.0461(5) 0.7148(5) 0.0422(18) Uani 1 1 d . . . . .
H29 H 0.355344 -0.051239 0.720402 0.051 Uiso 1 1 calc R . . . .
C30 C 0.5212(6) 0.0415(5) 0.7534(5) 0.0403(17) Uani 1 1 d . . . . .
C31 C 0.8115(6) 0.2224(5) 0.9530(5) 0.0478(19) Uani 1 1 d . . . . .
C32 C 0.8180(7) 0.3000(6) 1.0319(5) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.749699 0.330609 1.041510 0.063 Uiso 1 1 calc R . . . .
C33 C 0.9219(8) 0.3319(6) 1.0949(5) 0.059(2) Uani 1 1 d . . . . .
H33 H 0.923608 0.383215 1.148462 0.071 Uiso 1 1 calc R . . . .
C34 C 1.0239(7) 0.2913(6) 1.0825(6) 0.062(2) Uani 1 1 d . . . . .
H34 H 1.096171 0.314559 1.126225 0.075 Uiso 1 1 calc R . . . .
C35 C 1.0186(8) 0.2166(7) 1.0054(6) 0.070(2) Uani 1 1 d . . . . .
H35 H 1.088037 0.187185 0.996650 0.083 Uiso 1 1 calc R . . . .
C36 C 0.9157(7) 0.1821(6) 0.9395(6) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.916013 0.131695 0.885820 0.074 Uiso 1 1 calc R . . . .
C37 C 0.5297(6) 0.1819(5) 0.9712(5) 0.0490(19) Uani 1 1 d . . . . .
C38 C 0.4365(7) 0.2305(6) 0.9978(6) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.406724 0.265285 0.966461 0.080 Uiso 1 1 calc R . . . .
C39 C 0.3852(8) 0.2291(7) 1.0704(6) 0.077(3) Uani 1 1 d . . . . .
H39 H 0.322218 0.263398 1.088774 0.093 Uiso 1 1 calc R . . . .
C40 C 0.4282(8) 0.1763(7) 1.1153(6) 0.074(3) Uani 1 1 d . . . . .
H40 H 0.393163 0.173614 1.163770 0.089 Uiso 1 1 calc R . . . .
C41 C 0.5204(8) 0.1288(6) 1.0896(6) 0.068(2) Uani 1 1 d . . . . .
H41 H 0.550596 0.094105 1.120748 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5688(8) 0.1311(6) 1.0198(6) 0.062(2) Uani 1 1 d . . . . .
H42 H 0.632140 0.096767 1.002707 0.075 Uiso 1 1 calc R . . . .
C43 C 0.1888(7) 0.3507(5) 0.7781(5) 0.0487(19) Uani 1 1 d . . . . .
C44 C 0.0861(7) 0.3836(6) 0.7573(6) 0.062(2) Uani 1 1 d . . . . .
H44 H 0.071991 0.390091 0.703329 0.074 Uiso 1 1 calc R . . . .
C45 C 0.0033(8) 0.4073(6) 0.8141(7) 0.077(3) Uani 1 1 d . . . . .
H45 H -0.068408 0.427942 0.798148 0.093 Uiso 1 1 calc R . . . .
C46 C 0.0246(11) 0.4010(7) 0.8923(8) 0.094(4) Uani 1 1 d . . . . .
H46 H -0.030334 0.419205 0.932348 0.113 Uiso 1 1 calc R . . . .
C47 C 0.1259(13) 0.3683(9) 0.9128(8) 0.120(5) Uani 1 1 d . . . . .
H47 H 0.140011 0.362024 0.966867 0.144 Uiso 1 1 calc R . . . .
C48 C 0.2072(11) 0.3443(8) 0.8568(7) 0.101(4) Uani 1 1 d . . . . .
H48 H 0.277901 0.322809 0.872995 0.122 Uiso 1 1 calc R . . . .
C49 C 0.3161(6) 0.4603(5) 0.6705(5) 0.0450(18) Uani 1 1 d . . . . .
C50 C 0.3005(6) 0.4749(5) 0.5936(5) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.298249 0.423822 0.539748 0.062 Uiso 1 1 calc R . . . .
C51 C 0.2881(7) 0.5654(7) 0.5955(7) 0.072(3) Uani 1 1 d . . . . .
H51 H 0.279263 0.575256 0.542978 0.086 Uiso 1 1 calc R . . . .
C52 C 0.2888(8) 0.6388(6) 0.6724(8) 0.078(3) Uani 1 1 d . . . . .
H52 H 0.276913 0.698732 0.672943 0.094 Uiso 1 1 calc R . . . .
C53 C 0.3069(8) 0.6256(6) 0.7502(7) 0.072(3) Uani 1 1 d . . . . .
H53 H 0.310379 0.677010 0.804059 0.086 Uiso 1 1 calc R . . . .
C54 C 0.3196(6) 0.5377(5) 0.7482(5) 0.051(2) Uani 1 1 d . . . . .
H54 H 0.331265 0.529145 0.801313 0.061 Uiso 1 1 calc R . . . .
C55 C 0.2082(7) 0.2855(5) 0.3209(5) 0.0465(19) Uani 1 1 d . . . . .
C56 C 0.0945(7) 0.3122(5) 0.3171(5) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.021317 0.269915 0.315912 0.063 Uiso 1 1 calc R . . . .
C57 C 0.0876(8) 0.3998(6) 0.3148(6) 0.063(2) Uani 1 1 d . . . . .
H57 H 0.010019 0.418690 0.314494 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1916(8) 0.4597(5) 0.3131(6) 0.064(2) Uani 1 1 d . . . . .
H58 H 0.185940 0.520009 0.311706 0.077 Uiso 1 1 calc R . . . .
C59 C 0.3035(8) 0.4332(6) 0.3135(6) 0.063(2) Uani 1 1 d . . . . .
H59 H 0.375228 0.474005 0.310445 0.075 Uiso 1 1 calc R . . . .
C60 C 0.3118(7) 0.3463(6) 0.3183(5) 0.057(2) Uani 1 1 d . . . . .
H60 H 0.389979 0.328547 0.319889 0.068 Uiso 1 1 calc R . . . .
C61 C 0.0309(6) 0.0747(5) 0.2259(5) 0.0482(19) Uani 1 1 d . . . . .
C62 C 0.0206(10) 0.1002(7) 0.1557(7) 0.096(4) Uani 1 1 d . . . . .
H62 H 0.087359 0.143329 0.150169 0.115 Uiso 1 1 calc R . . . .
C63 C -0.0886(14) 0.0629(9) 0.0917(8) 0.122(5) Uani 1 1 d . . . . .
H63 H -0.095434 0.084734 0.045896 0.146 Uiso 1 1 calc R . . . .
C64 C -0.1803(9) -0.0007(8) 0.0937(8) 0.085(3) Uani 1 1 d . . . . .
H64 H -0.252758 -0.024272 0.050127 0.102 Uiso 1 1 calc R . . . .
C65 C -0.1710(8) -0.0325(9) 0.1582(7) 0.090(3) Uani 1 1 d . . . . .
H65 H -0.234363 -0.081840 0.158249 0.108 Uiso 1 1 calc R . . . .
C66 C -0.0687(7) 0.0073(8) 0.2245(6) 0.084(3) Uani 1 1 d . . . . .
H66 H -0.066896 -0.012844 0.271469 0.100 Uiso 1 1 calc R . . . .
O1 O 0.1796(6) 0.6980(5) 0.4879(6) 0.127(3) Uani 1 1 d D . . . .
C67 C 0.0582(7) 0.6479(6) 0.4823(7) 0.078(2) Uani 1 1 d D U . . .
H67A H 0.056059 0.623147 0.528773 0.093 Uiso 1 1 calc R . . . .
H67B H 0.031057 0.593232 0.425343 0.093 Uiso 1 1 calc R . . . .
C68 C -0.0268(7) 0.7189(5) 0.4927(6) 0.070(2) Uani 1 1 d D U . . .
H68A H -0.075938 0.708233 0.436055 0.084 Uiso 1 1 calc R . . . .
H68B H -0.083945 0.714574 0.533162 0.084 Uiso 1 1 calc R . . . .
C69 C 0.0643(8) 0.8138(7) 0.5296(9) 0.114(3) Uani 1 1 d D U . . .
H69A H 0.037991 0.856501 0.502576 0.137 Uiso 1 1 calc R . . . .
H69B H 0.067418 0.844766 0.593052 0.137 Uiso 1 1 calc R . . . .
C70 C 0.1866(8) 0.7972(6) 0.5117(8) 0.091(3) Uani 1 1 d D U . . .
H70A H 0.207423 0.816090 0.463756 0.110 Uiso 1 1 calc R . . . .
H70B H 0.251044 0.834696 0.563935 0.110 Uiso 1 1 calc R . . . .
C75 C 0.345(4) 0.554(3) 1.045(3) 0.144(16) Uani 0.25 1 d D U P A -1
H75A H 0.302514 0.583788 1.093573 0.215 Uiso 0.25 1 calc R . P A -1
H75B H 0.366435 0.597492 1.016810 0.215 Uiso 0.25 1 calc R . P A -1
H75C H 0.289300 0.494580 1.003362 0.215 Uiso 0.25 1 calc R . P A -1
C74 C 0.462(3) 0.530(3) 1.0803(17) 0.122(15) Uani 0.25 1 d D U P A -1
H74A H 0.440071 0.486987 1.110197 0.147 Uiso 0.25 1 calc R . P A -1
H74B H 0.517199 0.589888 1.123644 0.147 Uiso 0.25 1 calc R . P A -1
C73 C 0.534(3) 0.483(2) 1.008(2) 0.083(10) Uani 0.25 1 d D U P A -1
H73A H 0.617214 0.481599 1.035283 0.099 Uiso 0.25 1 calc R . P A -1
H73B H 0.489327 0.415528 0.974446 0.099 Uiso 0.25 1 calc R . P A -1
C72 C 0.548(5) 0.535(2) 0.947(2) 0.113(14) Uani 0.25 1 d D U P A -1
H72A H 0.593285 0.601636 0.980771 0.135 Uiso 0.25 1 calc R . P A -1
H72B H 0.465017 0.535831 0.920119 0.135 Uiso 0.25 1 calc R . P A -1
C71 C 0.619(4) 0.486(3) 0.875(2) 0.124(15) Uani 0.25 1 d D U P A -1
H71A H 0.627105 0.520643 0.837201 0.186 Uiso 0.25 1 calc R . P A -1
H71B H 0.702453 0.485487 0.901750 0.186 Uiso 0.25 1 calc R . P A -1
H71C H 0.574286 0.419734 0.841146 0.186 Uiso 0.25 1 calc R . P A -1
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'
O O 0.0106 0.0060 '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
C6 C1 C2 111.2(5) . . ?
C10 C1 C2 129.7(6) . . ?
C10 C1 C6 118.8(6) . . ?
C3 C2 C1 109.6(5) . . ?
C3 C2 C30 103.9(5) . . ?
C30 C2 C1 104.1(5) . . ?
C4 C3 C2 114.4(6) . . ?
C4 C3 C37 126.6(7) . . ?
C37 C3 C2 118.1(6) . . ?
C3 C4 C5 112.2(6) . . ?
C3 C4 C31 128.7(7) . . ?
C31 C4 C5 119.1(6) . . ?
C6 C5 C4 108.4(5) . . ?
C25 C5 C4 106.9(5) . . ?
C25 C5 C6 105.0(5) . . ?
C1 C6 C5 112.5(5) . . ?
C7 C6 C1 121.0(6) . . ?
C7 C6 C5 126.0(6) . . ?
C6 C7 C8 119.7(6) . . ?
C9 C8 C7 118.9(6) . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 C14 125.4(6) . . ?
C10 C9 C14 113.2(6) . . ?
C1 C10 C9 120.4(6) . . ?
C1 C10 C11 128.0(6) . . ?
C9 C10 C11 110.9(6) . . ?
C10 C11 C12 107.4(5) . . ?
C16 C11 C10 105.4(5) . . ?
C16 C11 C12 106.8(5) . . ?
C13 C12 C11 113.2(6) . . ?
C13 C12 C43 129.0(6) . . ?
C43 C12 C11 117.4(6) . . ?
C12 C13 C14 113.3(6) . . ?
C12 C13 C49 127.9(7) . . ?
C49 C13 C14 118.8(6) . . ?
C9 C14 C13 106.9(6) . . ?
C15 C14 C9 104.5(5) . . ?
C15 C14 C13 106.8(5) . . ?
C16 C15 C14 112.1(6) . . ?
C20 C15 C14 129.2(6) . . ?
C20 C15 C16 118.7(6) . . ?
C15 C16 C11 112.1(6) . . ?
C17 C16 C11 126.7(6) . . ?
C17 C16 C15 121.1(7) . . ?
C16 C17 C18 119.7(6) . . ?
C19 C18 C17 119.1(7) . . ?
C18 C19 C24 125.3(6) . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 C24 114.5(6) . . ?
C15 C20 C19 121.2(6) . . ?
C15 C20 C21 128.1(6) . . ?
C19 C20 C21 110.7(6) . . ?
C20 C21 C22 107.5(5) . . ?
C20 C21 C27 105.6(5) . 2_656 ?
C27 C21 C22 106.0(6) 2_656 . ?
C23 C22 C21 113.3(6) . . ?
C23 C22 C55 129.5(7) . . ?
C55 C22 C21 117.2(6) . . ?
C22 C23 C24 112.2(6) . . ?
C22 C23 C61 129.6(6) . . ?
C61 C23 C24 118.2(6) . . ?
C19 C24 C23 108.5(5) . . ?
C19 C24 C26 104.2(5) . 2_656 ?
C26 C24 C23 105.1(5) 2_656 . ?
C26 C25 C5 129.9(6) . . ?
C26 C25 C30 118.0(6) . . ?
C30 C25 C5 112.0(6) . . ?
C25 C26 C24 126.0(6) . 2_656 ?
C25 C26 C27 120.4(6) . . ?
C27 C26 C24 113.5(6) . 2_656 ?
C26 C27 C21 111.3(5) . 2_656 ?
C28 C27 C21 126.4(6) . 2_656 ?
C28 C27 C26 122.1(6) . . ?
C27 C28 C29 118.3(7) . . ?
C30 C29 C28 120.3(6) . . ?
C25 C30 C2 112.2(6) . . ?
C29 C30 C2 126.9(6) . . ?
C29 C30 C25 120.8(6) . . ?
C32 C31 C4 121.4(7) . . ?
C36 C31 C4 120.4(7) . . ?
C36 C31 C32 118.2(7) . . ?
C33 C32 C31 120.5(7) . . ?
C32 C33 C34 121.5(8) . . ?
C35 C34 C33 118.2(7) . . ?
C34 C35 C36 122.4(8) . . ?
C35 C36 C31 119.2(8) . . ?
C38 C37 C3 122.6(7) . . ?
C38 C37 C42 116.8(7) . . ?
C42 C37 C3 120.5(7) . . ?
C37 C38 C39 121.0(8) . . ?
C40 C39 C38 119.1(8) . . ?
C41 C40 C39 120.0(8) . . ?
C42 C41 C40 120.1(8) . . ?
C41 C42 C37 123.0(8) . . ?
C44 C43 C12 122.1(7) . . ?
C48 C43 C12 120.1(7) . . ?
C48 C43 C44 117.8(8) . . ?
C43 C44 C45 120.9(9) . . ?
C46 C45 C44 120.0(9) . . ?
C45 C46 C47 119.1(9) . . ?
C48 C47 C46 121.0(10) . . ?
C43 C48 C47 121.1(10) . . ?
C50 C49 C13 120.2(7) . . ?
C50 C49 C54 117.9(7) . . ?
C54 C49 C13 121.9(7) . . ?
C49 C50 C51 120.1(8) . . ?
C52 C51 C50 120.5(9) . . ?
C51 C52 C53 119.8(8) . . ?
C54 C53 C52 119.5(9) . . ?
C53 C54 C49 122.2(8) . . ?
C56 C55 C22 120.8(6) . . ?
C60 C55 C22 120.7(6) . . ?
C60 C55 C56 118.5(6) . . ?
C57 C56 C55 120.2(7) . . ?
C58 C57 C56 120.4(7) . . ?
C59 C58 C57 120.3(7) . . ?
C58 C59 C60 119.5(7) . . ?
C55 C60 C59 121.0(7) . . ?
C62 C61 C23 124.0(7) . . ?
C62 C61 C66 114.5(8) . . ?
C66 C61 C23 121.2(7) . . ?
C61 C62 C63 120.7(10) . . ?
C64 C63 C62 122.1(10) . . ?
C63 C64 C65 119.3(10) . . ?
C64 C65 C66 119.6(10) . . ?
C61 C66 C65 123.5(9) . . ?
C70 O1 C67 112.3(6) . . ?
O1 C67 C68 106.8(6) . . ?
C69 C68 C67 102.5(6) . . ?
C70 C69 C68 108.6(8) . . ?
O1 C70 C69 106.2(7) . . ?
C75 C74 C73 112.5(10) . . ?
C72 C73 C74 112.2(10) . . ?
C73 C72 C71 111.5(10) . . ?
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 1.545(9) . ?
C1 C6 1.412(8) . ?
C1 C10 1.354(9) . ?
C2 C3 1.536(10) . ?
C2 C30 1.537(10) . ?
C3 C4 1.342(9) . ?
C3 C37 1.482(10) . ?
C4 C5 1.537(10) . ?
C4 C31 1.474(10) . ?
C5 C6 1.527(9) . ?
C5 C25 1.509(10) . ?
C6 C7 1.376(9) . ?
C7 C8 1.402(9) . ?
C8 C9 1.374(9) . ?
C9 C10 1.404(9) . ?
C9 C14 1.539(9) . ?
C10 C11 1.541(9) . ?
C11 C12 1.548(9) . ?
C11 C16 1.512(10) . ?
C12 C13 1.344(9) . ?
C12 C43 1.487(10) . ?
C13 C14 1.539(9) . ?
C13 C49 1.469(9) . ?
C14 C15 1.521(10) . ?
C15 C16 1.420(9) . ?
C15 C20 1.360(9) . ?
C16 C17 1.368(9) . ?
C17 C18 1.403(10) . ?
C18 C19 1.401(9) . ?
C19 C20 1.390(9) . ?
C19 C24 1.504(10) . ?
C20 C21 1.526(9) . ?
C21 C22 1.551(9) . ?
C21 C27 1.534(9) 2_656 ?
C22 C23 1.358(10) . ?
C22 C55 1.498(9) . ?
C23 C24 1.542(9) . ?
C23 C61 1.442(10) . ?
C24 C26 1.531(8) 2_656 ?
C25 C26 1.371(9) . ?
C25 C30 1.408(8) . ?
C26 C27 1.386(9) . ?
C27 C28 1.355(8) . ?
C28 C29 1.399(9) . ?
C29 C30 1.376(10) . ?
C31 C32 1.405(10) . ?
C31 C36 1.395(10) . ?
C32 C33 1.369(10) . ?
C33 C34 1.374(10) . ?
C34 C35 1.367(11) . ?
C35 C36 1.386(11) . ?
C37 C38 1.385(10) . ?
C37 C42 1.406(10) . ?
C38 C39 1.407(11) . ?
C39 C40 1.401(12) . ?
C40 C41 1.364(12) . ?
C41 C42 1.351(11) . ?
C43 C44 1.380(10) . ?
C43 C48 1.361(11) . ?
C44 C45 1.385(12) . ?
C45 C46 1.355(14) . ?
C46 C47 1.365(14) . ?
C47 C48 1.364(13) . ?
C49 C50 1.391(10) . ?
C49 C54 1.397(10) . ?
C50 C51 1.412(11) . ?
C51 C52 1.366(13) . ?
C52 C53 1.398(13) . ?
C53 C54 1.372(11) . ?
C55 C56 1.388(9) . ?
C55 C60 1.378(10) . ?
C56 C57 1.379(10) . ?
C57 C58 1.368(11) . ?
C58 C59 1.366(10) . ?
C59 C60 1.388(10) . ?
C61 C62 1.376(11) . ?
C61 C66 1.383(11) . ?
C62 C63 1.415(14) . ?
C63 C64 1.308(14) . ?
C64 C65 1.347(13) . ?
C65 C66 1.383(13) . ?
O1 C67 1.417(7) . ?
O1 C70 1.416(8) . ?
C67 C68 1.528(7) . ?
C68 C69 1.506(8) . ?
C69 C70 1.459(8) . ?
C75 C74 1.525(10) . ?
C74 C73 1.534(10) . ?
C73 C72 1.531(10) . ?
C72 C71 1.537(10) . ?
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 -52.4(8) . . . . ?
C1 C2 C3 C37 138.1(6) . . . . ?
C1 C2 C30 C25 57.4(7) . . . . ?
C1 C2 C30 C29 -118.7(7) . . . . ?
C1 C6 C7 C8 -1.2(11) . . . . ?
C1 C10 C11 C12 133.6(7) . . . . ?
C1 C10 C11 C16 -112.8(8) . . . . ?
C2 C1 C6 C5 2.4(8) . . . . ?
C2 C1 C6 C7 175.4(7) . . . . ?
C2 C1 C10 C9 -173.0(7) . . . . ?
C2 C1 C10 C11 -2.7(12) . . . . ?
C2 C3 C4 C5 -2.4(8) . . . . ?
C2 C3 C4 C31 179.8(7) . . . . ?
C2 C3 C37 C38 -55.3(10) . . . . ?
C2 C3 C37 C42 120.0(8) . . . . ?
C3 C2 C30 C25 -57.3(7) . . . . ?
C3 C2 C30 C29 126.5(7) . . . . ?
C3 C4 C5 C6 57.0(8) . . . . ?
C3 C4 C5 C25 -55.7(7) . . . . ?
C3 C4 C31 C32 -40.4(11) . . . . ?
C3 C4 C31 C36 142.9(8) . . . . ?
C3 C37 C38 C39 176.0(8) . . . . ?
C3 C37 C42 C41 -176.0(8) . . . . ?
C4 C3 C37 C38 136.5(8) . . . . ?
C4 C3 C37 C42 -48.2(11) . . . . ?
C4 C5 C6 C1 -56.6(8) . . . . ?
C4 C5 C6 C7 130.8(8) . . . . ?
C4 C5 C25 C26 -124.5(7) . . . . ?
C4 C5 C25 C30 55.3(7) . . . . ?
C4 C31 C32 C33 -179.7(7) . . . . ?
C4 C31 C36 C35 180.0(7) . . . . ?
C5 C4 C31 C32 142.0(7) . . . . ?
C5 C4 C31 C36 -34.7(10) . . . . ?
C5 C6 C7 C8 170.8(7) . . . . ?
C5 C25 C26 C24 -2.6(11) . . . 2_656 ?
C5 C25 C26 C27 180.0(6) . . . . ?
C5 C25 C30 C2 1.8(8) . . . . ?
C5 C25 C30 C29 178.2(6) . . . . ?
C6 C1 C2 C3 51.3(8) . . . . ?
C6 C1 C2 C30 -59.3(7) . . . . ?
C6 C1 C10 C9 0.7(10) . . . . ?
C6 C1 C10 C11 170.9(7) . . . . ?
C6 C5 C25 C26 120.5(7) . . . . ?
C6 C5 C25 C30 -59.7(7) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C7 C8 C9 C14 -171.8(6) . . . . ?
C8 C9 C10 C1 -1.5(11) . . . . ?
C8 C9 C10 C11 -173.3(6) . . . . ?
C8 C9 C14 C13 -131.7(7) . . . . ?
C8 C9 C14 C15 115.2(7) . . . . ?
C9 C10 C11 C12 -55.4(7) . . . . ?
C9 C10 C11 C16 58.2(7) . . . . ?
C9 C14 C15 C16 57.6(6) . . . . ?
C9 C14 C15 C20 -118.8(7) . . . . ?
C10 C1 C2 C3 -134.7(8) . . . . ?
C10 C1 C2 C30 114.7(8) . . . . ?
C10 C1 C6 C5 -172.4(7) . . . . ?
C10 C1 C6 C7 0.7(11) . . . . ?
C10 C9 C14 C13 55.1(7) . . . . ?
C10 C9 C14 C15 -58.0(7) . . . . ?
C10 C11 C12 C13 56.3(8) . . . . ?
C10 C11 C12 C43 -130.4(7) . . . . ?
C10 C11 C16 C15 -58.6(6) . . . . ?
C10 C11 C16 C17 120.3(7) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C11 C12 C13 C49 -179.1(7) . . . . ?
C11 C12 C43 C44 -128.3(7) . . . . ?
C11 C12 C43 C48 50.9(11) . . . . ?
C11 C16 C17 C18 -177.5(6) . . . . ?
C12 C11 C16 C15 55.4(6) . . . . ?
C12 C11 C16 C17 -125.7(7) . . . . ?
C12 C13 C14 C9 -55.5(8) . . . . ?
C12 C13 C14 C15 55.9(8) . . . . ?
C12 C13 C49 C50 -141.2(8) . . . . ?
C12 C13 C49 C54 37.3(11) . . . . ?
C12 C43 C44 C45 177.9(7) . . . . ?
C12 C43 C48 C47 -178.3(10) . . . . ?
C13 C12 C43 C44 43.7(12) . . . . ?
C13 C12 C43 C48 -137.0(10) . . . . ?
C13 C14 C15 C16 -55.5(7) . . . . ?
C13 C14 C15 C20 128.1(7) . . . . ?
C13 C49 C50 C51 178.2(6) . . . . ?
C13 C49 C54 C53 -177.8(7) . . . . ?
C14 C9 C10 C1 172.0(6) . . . . ?
C14 C9 C10 C11 0.2(8) . . . . ?
C14 C13 C49 C50 39.5(9) . . . . ?
C14 C13 C49 C54 -142.0(7) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
C14 C15 C16 C17 -179.0(6) . . . . ?
C14 C15 C20 C19 179.0(6) . . . . ?
C14 C15 C20 C21 0.0(10) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
C15 C20 C21 C22 -126.0(7) . . . . ?
C15 C20 C21 C27 121.1(7) . . . 2_656 ?
C16 C11 C12 C13 -56.4(7) . . . . ?
C16 C11 C12 C43 116.9(7) . . . . ?
C16 C15 C20 C19 2.9(9) . . . . ?
C16 C15 C20 C21 -176.1(5) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C18 C19 C20 1.8(9) . . . . ?
C17 C18 C19 C24 177.8(6) . . . . ?
C18 C19 C20 C15 -2.7(9) . . . . ?
C18 C19 C20 C21 176.4(5) . . . . ?
C18 C19 C24 C23 129.2(6) . . . . ?
C18 C19 C24 C26 -119.3(6) . . . 2_656 ?
C19 C20 C21 C22 55.0(7) . . . . ?
C19 C20 C21 C27 -57.9(6) . . . 2_656 ?
C20 C15 C16 C11 176.8(5) . . . . ?
C20 C15 C16 C17 -2.3(9) . . . . ?
C20 C19 C24 C23 -54.6(7) . . . . ?
C20 C19 C24 C26 56.9(7) . . . 2_656 ?
C20 C21 C22 C23 -57.3(8) . . . . ?
C20 C21 C22 C55 121.6(6) . . . . ?
C21 C22 C23 C24 2.7(8) . . . . ?
C21 C22 C23 C61 -175.4(7) . . . . ?
C21 C22 C55 C56 -138.4(7) . . . . ?
C21 C22 C55 C60 39.9(10) . . . . ?
C21 C27 C28 C29 -176.4(6) 2_656 . . . ?
C22 C23 C24 C19 52.5(7) . . . . ?
C22 C23 C24 C26 -58.5(7) . . . 2_656 ?
C22 C23 C61 C62 40.1(13) . . . . ?
C22 C23 C61 C66 -146.6(8) . . . . ?
C22 C55 C56 C57 175.4(7) . . . . ?
C22 C55 C60 C59 -177.3(8) . . . . ?
C23 C22 C55 C56 40.3(12) . . . . ?
C23 C22 C55 C60 -141.3(8) . . . . ?
C23 C61 C62 C63 177.4(10) . . . . ?
C23 C61 C66 C65 -173.6(9) . . . . ?
C24 C19 C20 C15 -179.1(5) . . . . ?
C24 C19 C20 C21 0.0(7) . . . . ?
C24 C23 C61 C62 -137.9(8) . . . . ?
C24 C23 C61 C66 35.4(10) . . . . ?
C24 C26 C27 C21 -0.5(8) 2_656 . . 2_656 ?
C24 C26 C27 C28 -176.4(6) 2_656 . . . ?
C25 C5 C6 C1 57.4(7) . . . . ?
C25 C5 C6 C7 -115.2(8) . . . . ?
C25 C26 C27 C21 177.3(6) . . . 2_656 ?
C25 C26 C27 C28 1.4(10) . . . . ?
C26 C25 C30 C2 -178.4(6) . . . . ?
C26 C25 C30 C29 -2.0(10) . . . . ?
C26 C27 C28 C29 -1.2(10) . . . . ?
C27 C21 C22 C23 55.3(7) 2_656 . . . ?
C27 C21 C22 C55 -125.8(6) 2_656 . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C2 178.1(6) . . . . ?
C28 C29 C30 C25 2.2(10) . . . . ?
C30 C2 C3 C4 58.4(7) . . . . ?
C30 C2 C3 C37 -111.2(6) . . . . ?
C30 C25 C26 C24 177.7(6) . . . 2_656 ?
C30 C25 C26 C27 0.2(10) . . . . ?
C31 C4 C5 C6 -124.9(6) . . . . ?
C31 C4 C5 C25 122.3(7) . . . . ?
C31 C32 C33 C34 1.9(12) . . . . ?
C32 C31 C36 C35 3.2(11) . . . . ?
C32 C33 C34 C35 -1.0(12) . . . . ?
C33 C34 C35 C36 1.3(13) . . . . ?
C34 C35 C36 C31 -2.4(13) . . . . ?
C36 C31 C32 C33 -2.9(11) . . . . ?
C37 C3 C4 C5 166.2(6) . . . . ?
C37 C3 C4 C31 -11.6(12) . . . . ?
C37 C38 C39 C40 -1.0(14) . . . . ?
C38 C37 C42 C41 -0.5(12) . . . . ?
C38 C39 C40 C41 1.3(14) . . . . ?
C39 C40 C41 C42 -1.2(14) . . . . ?
C40 C41 C42 C37 0.8(14) . . . . ?
C42 C37 C38 C39 0.6(12) . . . . ?
C43 C12 C13 C14 -172.1(7) . . . . ?
C43 C12 C13 C49 8.6(13) . . . . ?
C43 C44 C45 C46 2.0(14) . . . . ?
C44 C43 C48 C47 1.0(16) . . . . ?
C44 C45 C46 C47 -2.1(16) . . . . ?
C45 C46 C47 C48 1.7(19) . . . . ?
C46 C47 C48 C43 -1(2) . . . . ?
C48 C43 C44 C45 -1.4(13) . . . . ?
C49 C13 C14 C9 123.8(7) . . . . ?
C49 C13 C14 C15 -124.7(7) . . . . ?
C49 C50 C51 C52 -1.3(11) . . . . ?
C50 C49 C54 C53 0.8(11) . . . . ?
C50 C51 C52 C53 2.6(13) . . . . ?
C51 C52 C53 C54 -2.2(13) . . . . ?
C52 C53 C54 C49 0.5(12) . . . . ?
C54 C49 C50 C51 -0.4(10) . . . . ?
C55 C22 C23 C24 -176.1(7) . . . . ?
C55 C22 C23 C61 5.8(13) . . . . ?
C55 C56 C57 C58 2.5(13) . . . . ?
C56 C55 C60 C59 1.1(12) . . . . ?
C56 C57 C58 C59 0.1(13) . . . . ?
C57 C58 C59 C60 -2.0(13) . . . . ?
C58 C59 C60 C55 1.4(13) . . . . ?
C60 C55 C56 C57 -3.0(12) . . . . ?
C61 C23 C24 C19 -129.2(6) . . . . ?
C61 C23 C24 C26 119.8(6) . . . 2_656 ?
C61 C62 C63 C64 -4(2) . . . . ?
C62 C61 C66 C65 0.3(14) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C64 C65 C66 4.4(17) . . . . ?
C64 C65 C66 C61 -4.5(16) . . . . ?
C66 C61 C62 C63 3.7(15) . . . . ?
O1 C67 C68 C69 -15.9(11) . . . . ?
C67 O1 C70 C69 4.8(13) . . . . ?
C67 C68 C69 C70 19.1(12) . . . . ?
C68 C69 C70 O1 -15.4(13) . . . . ?
C70 O1 C67 C68 7.4(11) . . . . ?
C75 C74 C73 C72 47(4) . . . . ?
C74 C73 C72 C71 -180(3) . . . . ?
