#------------------------------------------------------------------------------
#$Date: 2021-02-04 23:53:11 +0100 (jue 04 de feb de 2021) $
#$Revision: 261584 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/16/7241607.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_7241607
loop_
_publ_author_name
'Ma, Xiaoyu'
'Zhu, Bingqing'
'Yang, Zeen'
'Jiang, Yuhang'
'Mei, Xuefeng'
_publ_section_title
;
 Stabilizing photo-sensitive colchicine through rebalancing electron
 distribution of the reactive tropolone ring
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              30
_journal_page_last               34
_journal_paper_doi               10.1039/D0CE01551B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C7 H7 O3 S, C22 H26 N O6'
_chemical_formula_sum            'C29 H33 N O9 S'
_chemical_formula_weight         571.62
_chemical_name_common            colchicine
_chemical_name_systematic        Colchicine-AII2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.313(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.858(3)
_cell_length_b                   8.1256(19)
_cell_length_c                   13.356(3)
_cell_measurement_reflns_used    1349
_cell_measurement_temperature    220
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.22
_cell_volume                     1395.1(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12708
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_preparation       'MEK evaporation'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 1144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0542
_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)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                3621
_reflns_number_total             6298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01551b2.cif
_cod_data_source_block           colchicine-aii2
_cod_depositor_comments
'Adding full bibliography for 7241604--7241616.cif.'
_cod_database_code               7241607
_shelx_shelxl_version_number     2014/7
_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   0.983
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O4-H4
 0.83 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C24(H24), C23(H23), C11(H11), C4(H4a), C20(H20), C12(H12),
 C21(H21)
3.d Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C17(H17a,H17b,H17c), C15(H15a,H15b,H15c), C18(H18a,H18b,
 H18c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c)
;
_olex2_exptl_crystal_mounting_method ' '
_olex2_submission_original_sample_id Colchicne-AII2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.24300(9) 0.10585(18) 0.35349(10) 0.0315(3) Uani 1 1 d . . . . .
O5 O 0.6779(2) 0.1092(5) 0.5772(3) 0.0333(8) Uani 1 1 d . . . . .
O1 O 0.8808(2) 0.3633(5) 0.1852(3) 0.0358(9) Uani 1 1 d . . . . .
O3 O 0.8298(3) 0.8526(5) -0.0014(3) 0.0389(10) Uani 1 1 d . . . . .
O7 O 0.3375(3) 0.0134(5) 0.3824(3) 0.0381(10) Uani 1 1 d . . . . .
O2 O 0.9462(2) 0.5914(5) 0.0418(3) 0.0361(9) Uani 1 1 d . . . . .
O9 O 0.1605(3) -0.0005(5) 0.3189(3) 0.0424(10) Uani 1 1 d . . . . .
O4 O 0.5101(3) 0.0637(5) 0.4868(3) 0.0413(11) Uani 1 1 d D . . . .
O8 O 0.2664(3) 0.2392(5) 0.2850(3) 0.0439(11) Uani 1 1 d . . . . .
O6 O 0.5485(3) 0.0955(6) 0.0656(3) 0.0503(11) Uani 1 1 d . . . . .
N1 N 0.4463(3) 0.2528(6) 0.1595(3) 0.0311(11) Uani 1 1 d . . . . .
H1 H 0.3842 0.2688 0.1821 0.037 Uiso 1 1 calc R . . . .
C12B C 0.7257(3) 0.5169(7) 0.2075(4) 0.0253(12) Uani 1 1 d . . . . .
C3 C 0.7903(4) 0.7477(7) 0.0672(4) 0.0276(12) Uani 1 1 d . . . . .
C7 C 0.5264(3) 0.3720(7) 0.1826(4) 0.0286(12) Uani 1 1 d . . . . .
H7 H 0.5739 0.3754 0.1254 0.034 Uiso 1 1 calc R . . . .
C12A C 0.6912(4) 0.4003(6) 0.2858(4) 0.0272(12) Uani 1 1 d . . . . .
C1 C 0.8220(4) 0.4991(7) 0.1614(4) 0.0267(12) Uani 1 1 d . . . . .
C16 C 0.4642(4) 0.1177(8) 0.1043(4) 0.0327(12) Uani 1 1 d . . . . .
C10 C 0.6718(4) 0.1872(6) 0.4900(4) 0.0282(12) Uani 1 1 d . . . . .
C9 C 0.5757(4) 0.1611(6) 0.4381(4) 0.0276(12) Uani 1 1 d . . . . .
C7A C 0.5918(4) 0.3278(6) 0.2774(4) 0.0265(12) Uani 1 1 d . . . . .
C8 C 0.5450(4) 0.2247(7) 0.3458(4) 0.0283(12) Uani 1 1 d . . . . .
H8 H 0.4781 0.1905 0.3251 0.034 Uiso 1 1 calc R . . . .
C24 C 0.2710(4) 0.2754(7) 0.5298(4) 0.0319(13) Uani 1 1 d . . . . .
H24 H 0.3425 0.2716 0.5169 0.038 Uiso 1 1 calc R . . . .
C22 C 0.1311(4) 0.3633(7) 0.6355(4) 0.0349(13) Uani 1 1 d . . . . .
C5 C 0.5584(4) 0.6715(7) 0.2318(4) 0.0318(13) Uani 1 1 d . . . . .
H5A H 0.5310 0.7821 0.2186 0.038 Uiso 1 1 calc R . . . .
H5B H 0.5687 0.6595 0.3043 0.038 Uiso 1 1 calc R . . . .
C23 C 0.2364(4) 0.3550(7) 0.6141(4) 0.0329(13) Uani 1 1 d . . . . .
H23 H 0.2851 0.4047 0.6580 0.039 Uiso 1 1 calc R . . . .
C11 C 0.7527(4) 0.2829(7) 0.4542(4) 0.0318(13) Uani 1 1 d . . . . .
H11 H 0.8120 0.2865 0.4966 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8525(3) 0.6134(7) 0.0895(4) 0.0275(11) Uani 1 1 d . . . . .
C19 C 0.2001(4) 0.2010(6) 0.4641(4) 0.0264(12) Uani 1 1 d . . . . .
C4 C 0.6954(4) 0.7678(7) 0.1124(4) 0.0294(13) Uani 1 1 d . . . . .
H4A H 0.6536 0.8596 0.0969 0.035 Uiso 1 1 calc R . . . .
C20 C 0.0948(4) 0.2075(8) 0.4845(4) 0.0359(14) Uani 1 1 d . . . . .
H20 H 0.0464 0.1565 0.4408 0.043 Uiso 1 1 calc R . . . .
C6 C 0.4796(4) 0.5434(6) 0.1940(4) 0.0319(13) Uani 1 1 d . . . . .
H6A H 0.4222 0.5376 0.2409 0.038 Uiso 1 1 calc R . . . .
H6B H 0.4507 0.5792 0.1290 0.038 Uiso 1 1 calc R . . . .
C4A C 0.6626(4) 0.6520(6) 0.1808(4) 0.0283(13) Uani 1 1 d . . . . .
C12 C 0.7609(4) 0.3736(7) 0.3671(4) 0.0311(13) Uani 1 1 d . . . . .
H12 H 0.8251 0.4276 0.3610 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0940(5) 0.4533(8) 0.7260(4) 0.0504(18) Uani 1 1 d . . . . .
H25A H 0.1036 0.3843 0.7848 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.0209 0.4798 0.7170 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.1337 0.5541 0.7348 0.076 Uiso 1 1 calc GR . . . .
C17 C 0.3759(4) -0.0035(8) 0.0943(4) 0.0435(15) Uani 1 1 d . . . . .
H17A H 0.3167 0.0493 0.0613 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.3563 -0.0406 0.1602 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.3977 -0.0970 0.0549 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.7764(5) 1.0039(8) -0.0205(5) 0.0539(18) Uani 1 1 d . . . . .
H15A H 0.8141 1.0676 -0.0693 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.7720 1.0660 0.0412 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.7069 0.9809 -0.0466 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.0607(4) 0.2888(8) 0.5688(4) 0.0403(16) Uani 1 1 d . . . . .
H21 H -0.0109 0.2937 0.5812 0.048 Uiso 1 1 calc R . . . .
C18 C 0.7751(4) 0.1106(8) 0.6352(4) 0.0410(14) Uani 1 1 d . . . . .
H18A H 0.8314 0.0756 0.5931 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.7697 0.0360 0.6916 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.7888 0.2211 0.6596 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.9887(4) 0.3909(8) 0.2121(5) 0.0536(19) Uani 1 1 d . . . . .
H13A H 1.0284 0.4051 0.1519 0.080 Uiso 1 1 calc GR . . . .
H13B H 1.0154 0.2970 0.2495 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.9948 0.4890 0.2531 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.9351(5) 0.5155(11) -0.0533(4) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.8864 0.5782 -0.0947 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.9090 0.4043 -0.0451 0.097 Uiso 1 1 calc GR . . . .
H14C H 1.0021 0.5118 -0.0851 0.097 Uiso 1 1 calc GR . . . .
H4 H 0.459(3) 0.035(5) 0.449(2) 0.038(17) Uiso 1 1 d D . . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O7 S1 C19 106.0(2) . . ?
O9 S1 O7 112.1(2) . . ?
O9 S1 O8 114.1(2) . . ?
O9 S1 C19 106.8(2) . . ?
O8 S1 O7 111.4(2) . . ?
O8 S1 C19 105.8(2) . . ?
C10 O5 C18 119.8(4) . . ?
C1 O1 C13 117.1(4) . . ?
C3 O3 C15 118.4(4) . . ?
C2 O2 C14 113.4(4) . . ?
C9 O4 H4 111.1(19) . . ?
C7 N1 H1 118.8 . . ?
C16 N1 H1 118.8 . . ?
C16 N1 C7 122.4(4) . . ?
C1 C12B C12A 121.6(5) . . ?
C1 C12B C4A 118.6(5) . . ?
C4A C12B C12A 119.8(4) . . ?
O3 C3 C2 114.7(4) . . ?
O3 C3 C4 124.6(5) . . ?
C2 C3 C4 120.7(5) . . ?
N1 C7 H7 107.7 . . ?
N1 C7 C7A 113.0(4) . . ?
N1 C7 C6 110.7(4) . . ?
C7A C7 H7 107.7 . . ?
C6 C7 H7 107.7 . . ?
C6 C7 C7A 109.8(4) . . ?
C7A C12A C12B 119.7(4) . . ?
C12 C12A C12B 116.4(4) . . ?
C12 C12A C7A 123.8(5) . . ?
O1 C1 C12B 118.0(5) . . ?
O1 C1 C2 122.1(4) . . ?
C2 C1 C12B 119.8(5) . . ?
O6 C16 N1 121.0(5) . . ?
O6 C16 C17 122.6(6) . . ?
N1 C16 C17 116.4(5) . . ?
O5 C10 C9 113.1(4) . . ?
O5 C10 C11 122.6(5) . . ?
C11 C10 C9 124.4(5) . . ?
O4 C9 C10 113.8(4) . . ?
O4 C9 C8 118.9(4) . . ?
C8 C9 C10 127.3(5) . . ?
C12A C7A C7 116.3(4) . . ?
C8 C7A C7 116.4(4) . . ?
C8 C7A C12A 127.3(5) . . ?
C9 C8 C7A 133.9(5) . . ?
C9 C8 H8 113.1 . . ?
C7A C8 H8 113.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0(5) . . ?
C19 C24 H24 120.0 . . ?
C23 C22 C25 121.2(5) . . ?
C23 C22 C21 117.9(5) . . ?
C21 C22 C25 120.9(5) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4A C5 H5A 109.4 . . ?
C4A C5 H5B 109.4 . . ?
C4A C5 C6 111.3(4) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C10 C11 H11 114.4 . . ?
C12 C11 C10 131.2(5) . . ?
C12 C11 H11 114.4 . . ?
O2 C2 C1 119.4(5) . . ?
C3 C2 O2 120.5(5) . . ?
C3 C2 C1 120.2(4) . . ?
C24 C19 S1 120.4(4) . . ?
C20 C19 S1 120.3(4) . . ?
C20 C19 C24 119.2(5) . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C4A 119.5(5) . . ?
C4A C4 H4A 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C7 C6 C5 113.2(4) . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
C12B C4A C5 118.4(5) . . ?
C4 C4A C12B 121.1(4) . . ?
C4 C4A C5 120.5(4) . . ?
C12A C12 H12 113.9 . . ?
C11 C12 C12A 132.1(5) . . ?
C11 C12 H12 113.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.9(5) . . ?
C20 C21 H21 119.6 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
S1 O7 1.472(4) . ?
S1 O9 1.436(4) . ?
S1 O8 1.454(4) . ?
S1 C19 1.767(5) . ?
O5 C10 1.326(6) . ?
O5 C18 1.454(5) . ?
O1 C1 1.371(6) . ?
O1 C13 1.443(6) . ?
O3 C3 1.358(6) . ?
O3 C15 1.428(7) . ?
O2 C2 1.387(5) . ?
O2 C14 1.416(7) . ?
O4 C9 1.336(6) . ?
O4 H4 0.85(2) . ?
O6 C16 1.226(6) . ?
N1 H1 0.8700 . ?
N1 C7 1.442(6) . ?
N1 C16 1.345(7) . ?
C12B C12A 1.486(7) . ?
C12B C1 1.403(6) . ?
C12B C4A 1.406(7) . ?
C3 C2 1.382(7) . ?
C3 C4 1.384(7) . ?
C7 H7 0.9900 . ?
C7 C7A 1.547(7) . ?
C7 C6 1.526(7) . ?
C12A C7A 1.409(6) . ?
C12A C12 1.409(7) . ?
C1 C2 1.399(7) . ?
C16 C17 1.506(7) . ?
C10 C9 1.419(7) . ?
C10 C11 1.393(7) . ?
C9 C8 1.385(7) . ?
C7A C8 1.387(7) . ?
C8 H8 0.9400 . ?
C24 H24 0.9400 . ?
C24 C23 1.380(7) . ?
C24 C19 1.389(7) . ?
C22 C23 1.391(7) . ?
C22 C25 1.501(8) . ?
C22 C21 1.394(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.531(7) . ?
C5 C4A 1.525(7) . ?
C23 H23 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.383(7) . ?
C19 C20 1.388(6) . ?
C4 H4A 0.9400 . ?
C4 C4A 1.384(7) . ?
C20 H20 0.9400 . ?
C20 C21 1.385(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C12 H12 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C21 H21 0.9400 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
