#------------------------------------------------------------------------------
#$Date: 2020-07-30 02:29:07 +0300 (Thu, 30 Jul 2020) $
#$Revision: 254661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038626.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_4038626
loop_
_publ_author_name
'Brown, Loren C.'
'Peloquin, Andrew'
'Godman, Nicholas P.'
'Balaich, Gary James'
'Iacono, Scott T.'
_publ_section_title
;
 Correlation of Structure with Crystalline to Amorphous Phase Transitions
 of 1,3,6-Substituted Fulvene Derived Molecular Glasses.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01014
_journal_year                    2020
_chemical_formula_moiety         'C30 H22'
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.47
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7922(2)
_cell_length_b                   7.31440(10)
_cell_length_c                   23.5196(3)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.75
_cell_volume                     2027.72(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48662
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.217
_diffrn_reflns_theta_min         1.879
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0327 after correction.
The Ratio of minimum to maximum transmission is 0.9023.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 3408 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.28(14)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0256
_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)+(0.0376P)²+0.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                7507
_reflns_number_total             7551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01014_si_003.cif
_cod_data_source_block           balaich01
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4038626
_shelx_shelxl_version_number     2016/6
_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   0.969
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C2'(H2'),
 C4'(H4'), C6'(H6'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'),
 C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C20'(H20'),
 C21'(H21'), C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'), C28'(H28'),
 C29'(H29'), C30'(H30')
;
_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
C1 C 0.70723(12) 0.7400(2) 0.83733(6) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.59479(12) 0.7260(2) 0.84490(6) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.560314 0.716341 0.880764 0.021 Uiso 1 1 calc R . . . .
C3 C 0.53311(12) 0.7277(2) 0.78963(6) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.61054(12) 0.7474(2) 0.74843(6) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.593469 0.757032 0.708813 0.022 Uiso 1 1 calc R . . . .
C5 C 0.72453(12) 0.7514(2) 0.77490(6) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.82469(12) 0.7394(2) 0.74847(6) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.891072 0.723748 0.771852 0.022 Uiso 1 1 calc R . . . .
C7 C 0.79563(12) 0.7492(2) 0.88280(6) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.89546(13) 0.8501(2) 0.87738(6) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.908535 0.913650 0.842964 0.023 Uiso 1 1 calc R . . . .
C9 C 0.97588(13) 0.8585(2) 0.92186(7) 0.0220(3) Uani 1 1 d . . . . .
H9 H 1.043650 0.926452 0.917312 0.026 Uiso 1 1 calc R . . . .
C10 C 0.95809(14) 0.7686(2) 0.97272(7) 0.0236(3) Uani 1 1 d . . . . .
H10 H 1.013281 0.774218 1.002937 0.028 Uiso 1 1 calc R . . . .
C11 C 0.85820(13) 0.6700(2) 0.97890(6) 0.0217(3) Uani 1 1 d . . . . .
H11 H 0.844905 0.609097 1.013740 0.026 Uiso 1 1 calc R . . . .
C12 C 0.77794(13) 0.6599(2) 0.93470(6) 0.0189(3) Uani 1 1 d . . . . .
H12 H 0.710287 0.591839 0.939547 0.023 Uiso 1 1 calc R . . . .
C13 C 0.40970(13) 0.7098(2) 0.78176(6) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.33759(14) 0.7483(3) 0.82606(7) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.368818 0.783446 0.862122 0.030 Uiso 1 1 calc R . . . .
C15 C 0.22099(14) 0.7360(3) 0.81820(7) 0.0295(4) Uani 1 1 d . . . . .
H15 H 0.173001 0.762696 0.848850 0.035 Uiso 1 1 calc R . . . .
C16 C 0.17406(14) 0.6852(3) 0.76606(7) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.094015 0.678214 0.760656 0.033 Uiso 1 1 calc R . . . .
C17 C 0.24454(14) 0.6443(3) 0.72165(7) 0.0275(4) Uani 1 1 d . . . . .
H17 H 0.212787 0.608687 0.685743 0.033 Uiso 1 1 calc R . . . .
C18 C 0.36109(13) 0.6554(3) 0.72960(6) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.408757 0.625630 0.699094 0.028 Uiso 1 1 calc R . . . .
C19 C 0.83954(12) 0.7483(2) 0.68676(6) 0.0175(3) Uani 1 1 d . . . . .
C20 C 0.77329(13) 0.8635(2) 0.65169(6) 0.0203(3) Uani 1 1 d . . . . .
H20 H 0.719894 0.943266 0.668205 0.024 Uiso 1 1 calc R . . . .
C21 C 0.78462(13) 0.8625(2) 0.59315(6) 0.0209(3) Uani 1 1 d . . . . .
H21 H 0.738058 0.941196 0.570355 0.025 Uiso 1 1 calc R . . . .
C22 C 0.86271(12) 0.7489(2) 0.56672(6) 0.0177(3) Uani 1 1 d . . . . .
C23 C 0.93194(13) 0.6393(2) 0.60208(6) 0.0193(3) Uani 1 1 d . . . . .
H23 H 0.987394 0.563078 0.585653 0.023 Uiso 1 1 calc R . . . .
C24 C 0.92106(12) 0.6397(2) 0.66078(6) 0.0194(3) Uani 1 1 d . . . . .
H24 H 0.969840 0.564973 0.683719 0.023 Uiso 1 1 calc R . . . .
C25 C 0.87036(13) 0.7448(2) 0.50365(6) 0.0185(3) Uani 1 1 d . . . . .
C26 C 0.78008(14) 0.8079(2) 0.46890(7) 0.0219(3) Uani 1 1 d . . . . .
H26 H 0.714366 0.856106 0.485859 0.026 Uiso 1 1 calc R . . . .
C27 C 0.78522(15) 0.8010(2) 0.41011(7) 0.0260(4) Uani 1 1 d . . . . .
H27 H 0.723148 0.844364 0.387233 0.031 Uiso 1 1 calc R . . . .
C28 C 0.88030(15) 0.7311(3) 0.38451(7) 0.0273(4) Uani 1 1 d . . . . .
H28 H 0.883469 0.725535 0.344236 0.033 Uiso 1 1 calc R . . . .
C29 C 0.97064(15) 0.6696(3) 0.41829(7) 0.0273(4) Uani 1 1 d . . . . .
H29 H 1.036183 0.621936 0.401032 0.033 Uiso 1 1 calc R . . . .
C30 C 0.96621(14) 0.6770(2) 0.47715(7) 0.0229(3) Uani 1 1 d . . . . .
H30 H 1.029168 0.635375 0.499741 0.027 Uiso 1 1 calc R . . . .
C1' C 0.44590(13) 0.2546(2) 0.87772(6) 0.0185(3) Uani 1 1 d . . . . .
C2' C 0.33354(13) 0.2609(2) 0.88779(6) 0.0196(3) Uani 1 1 d . . . . .
H2' H 0.302000 0.274766 0.924235 0.024 Uiso 1 1 calc R . . . .
C3' C 0.26761(12) 0.2431(2) 0.83417(6) 0.0189(3) Uani 1 1 d . . . . .
C4' C 0.34176(13) 0.2255(2) 0.79154(6) 0.0193(3) Uani 1 1 d . . . . .
H4' H 0.321596 0.209650 0.752441 0.023 Uiso 1 1 calc R . . . .
C5' C 0.45747(12) 0.2349(2) 0.81522(6) 0.0180(3) Uani 1 1 d . . . . .
C6' C 0.55485(13) 0.2487(2) 0.78669(6) 0.0183(3) Uani 1 1 d . . . . .
H6' H 0.622144 0.267540 0.809139 0.022 Uiso 1 1 calc R . . . .
C7' C 0.53716(13) 0.2605(2) 0.92202(6) 0.0176(3) Uani 1 1 d . . . . .
C8' C 0.63711(13) 0.1588(2) 0.91826(6) 0.0191(3) Uani 1 1 d . . . . .
H8' H 0.650141 0.089542 0.884913 0.023 Uiso 1 1 calc R . . . .
C9' C 0.71789(13) 0.1577(2) 0.96281(6) 0.0215(3) Uani 1 1 d . . . . .
H9' H 0.785549 0.088474 0.959506 0.026 Uiso 1 1 calc R . . . .
C10' C 0.69983(13) 0.2570(2) 1.01183(6) 0.0215(3) Uani 1 1 d . . . . .
H10' H 0.754324 0.254686 1.042396 0.026 Uiso 1 1 calc R . . . .
C11' C 0.60162(14) 0.3600(2) 1.01600(6) 0.0212(3) Uani 1 1 d . . . . .
H11' H 0.589296 0.429323 1.049417 0.025 Uiso 1 1 calc R . . . .
C12' C 0.52117(13) 0.3625(2) 0.97161(6) 0.0197(3) Uani 1 1 d . . . . .
H12' H 0.454493 0.434101 0.974912 0.024 Uiso 1 1 calc R . . . .
C13' C 0.14367(13) 0.2528(2) 0.82813(6) 0.0200(3) Uani 1 1 d . . . . .
C14' C 0.07940(14) 0.3371(2) 0.86971(7) 0.0243(3) Uani 1 1 d . . . . .
H14' H 0.115981 0.381661 0.903475 0.029 Uiso 1 1 calc R . . . .
C15' C -0.03717(14) 0.3563(3) 0.86227(8) 0.0296(4) Uani 1 1 d . . . . .
H15' H -0.079868 0.413404 0.890925 0.035 Uiso 1 1 calc R . . . .
C16' C -0.09129(15) 0.2926(3) 0.81319(8) 0.0315(4) Uani 1 1 d . . . . .
H16' H -0.170856 0.308300 0.807796 0.038 Uiso 1 1 calc R . . . .
C17' C -0.02935(14) 0.2057(3) 0.77180(7) 0.0288(4) Uani 1 1 d . . . . .
H17' H -0.066533 0.161561 0.738138 0.035 Uiso 1 1 calc R . . . .
C18' C 0.08669(13) 0.1834(2) 0.77965(7) 0.0236(3) Uani 1 1 d . . . . .
H18' H 0.128229 0.120292 0.751769 0.028 Uiso 1 1 calc R . . . .
C19' C 0.56849(12) 0.2380(2) 0.72509(6) 0.0175(3) Uani 1 1 d . . . . .
C20' C 0.49846(13) 0.1356(2) 0.68792(6) 0.0192(3) Uani 1 1 d . . . . .
H20' H 0.439685 0.062757 0.702861 0.023 Uiso 1 1 calc R . . . .
C21' C 0.51352(12) 0.1389(2) 0.62979(6) 0.0191(3) Uani 1 1 d . . . . .
H21' H 0.464940 0.067375 0.605734 0.023 Uiso 1 1 calc R . . . .
C22' C 0.59831(12) 0.2447(2) 0.60542(6) 0.0171(3) Uani 1 1 d . . . . .
C23' C 0.67002(13) 0.3434(2) 0.64273(6) 0.0189(3) Uani 1 1 d . . . . .
H23' H 0.728936 0.415999 0.627800 0.023 Uiso 1 1 calc R . . . .
C24' C 0.65655(13) 0.3371(2) 0.70101(6) 0.0191(3) Uani 1 1 d . . . . .
H24' H 0.708432 0.401785 0.725269 0.023 Uiso 1 1 calc R . . . .
C25' C 0.61455(12) 0.2473(2) 0.54286(6) 0.0175(3) Uani 1 1 d . . . . .
C26' C 0.53049(14) 0.1822(2) 0.50459(7) 0.0220(3) Uani 1 1 d . . . . .
H26' H 0.461693 0.135216 0.518705 0.026 Uiso 1 1 calc R . . . .
C27' C 0.54640(15) 0.1854(2) 0.44631(7) 0.0258(4) Uani 1 1 d . . . . .
H27' H 0.488570 0.140648 0.420991 0.031 Uiso 1 1 calc R . . . .
C28' C 0.64573(14) 0.2532(3) 0.42497(6) 0.0248(3) Uani 1 1 d . . . . .
H28' H 0.656128 0.255527 0.385075 0.030 Uiso 1 1 calc R . . . .
C29' C 0.73009(15) 0.3178(2) 0.46185(7) 0.0239(3) Uani 1 1 d . . . . .
H29' H 0.798498 0.364726 0.447277 0.029 Uiso 1 1 calc R . . . .
C30' C 0.71486(14) 0.3141(2) 0.52015(6) 0.0211(3) Uani 1 1 d . . . . .
H30' H 0.773620 0.357821 0.545109 0.025 Uiso 1 1 calc R . . . .
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'
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 C5 107.37(12) . . ?
C2 C1 C7 125.87(13) . . ?
C7 C1 C5 126.72(13) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 C3 110.21(13) . . ?
C3 C2 H2 124.9 . . ?
C4 C3 C2 107.83(13) . . ?
C4 C3 C13 127.20(13) . . ?
C13 C3 C2 124.97(13) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 109.08(12) . . ?
C5 C4 H4 125.5 . . ?
C4 C5 C1 105.46(12) . . ?
C6 C5 C1 126.55(13) . . ?
C6 C5 C4 127.28(13) . . ?
C5 C6 H6 117.2 . . ?
C5 C6 C19 125.62(13) . . ?
C19 C6 H6 117.2 . . ?
C8 C7 C1 122.52(13) . . ?
C8 C7 C12 118.15(13) . . ?
C12 C7 C1 119.28(14) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.73(14) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.68(15) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.07(14) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.67(15) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.68(14) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C3 120.85(13) . . ?
C14 C13 C18 118.09(14) . . ?
C18 C13 C3 121.05(14) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.86(14) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.38(15) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.57(15) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.06(15) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.02(15) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C6 121.86(14) . . ?
C20 C19 C24 117.51(13) . . ?
C24 C19 C6 120.62(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.85(14) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.87(14) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 117.12(13) . . ?
C21 C22 C25 120.98(14) . . ?
C23 C22 C25 121.90(14) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.25(14) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.30(14) . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C22 120.46(13) . . ?
C30 C25 C22 121.68(13) . . ?
C30 C25 C26 117.85(13) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.97(15) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.44(15) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.27(15) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.55(15) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.91(15) . . ?
C29 C30 H30 119.5 . . ?
C2' C1' C5' 107.19(12) . . ?
C2' C1' C7' 124.90(13) . . ?
C7' C1' C5' 127.87(13) . . ?
C1' C2' H2' 125.0 . . ?
C1' C2' C3' 110.04(13) . . ?
C3' C2' H2' 125.0 . . ?
C4' C3' C2' 107.89(13) . . ?
C4' C3' C13' 126.58(13) . . ?
C13' C3' C2' 125.46(13) . . ?
C3' C4' H4' 125.4 . . ?
C3' C4' C5' 109.23(13) . . ?
C5' C4' H4' 125.4 . . ?
C4' C5' C1' 105.62(12) . . ?
C6' C5' C1' 126.03(13) . . ?
C6' C5' C4' 127.77(13) . . ?
C5' C6' H6' 116.3 . . ?
C5' C6' C19' 127.42(13) . . ?
C19' C6' H6' 116.3 . . ?
C8' C7' C1' 122.52(14) . . ?
C8' C7' C12' 118.04(14) . . ?
C12' C7' C1' 119.32(14) . . ?
C7' C8' H8' 119.6 . . ?
C9' C8' C7' 120.89(14) . . ?
C9' C8' H8' 119.6 . . ?
C8' C9' H9' 119.9 . . ?
C10' C9' C8' 120.25(15) . . ?
C10' C9' H9' 119.9 . . ?
C9' C10' H10' 120.2 . . ?
C9' C10' C11' 119.56(14) . . ?
C11' C10' H10' 120.2 . . ?
C10' C11' H11' 119.8 . . ?
C10' C11' C12' 120.41(14) . . ?
C12' C11' H11' 119.8 . . ?
C7' C12' H12' 119.6 . . ?
C11' C12' C7' 120.83(15) . . ?
C11' C12' H12' 119.6 . . ?
C14' C13' C3' 120.88(14) . . ?
C14' C13' C18' 118.16(14) . . ?
C18' C13' C3' 120.92(14) . . ?
C13' C14' H14' 119.6 . . ?
C15' C14' C13' 120.81(16) . . ?
C15' C14' H14' 119.6 . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' C14' 120.11(17) . . ?
C16' C15' H15' 119.9 . . ?
C15' C16' H16' 120.0 . . ?
C15' C16' C17' 120.01(16) . . ?
C17' C16' H16' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' C16' 119.92(16) . . ?
C18' C17' H17' 120.0 . . ?
C13' C18' H18' 119.5 . . ?
C17' C18' C13' 120.91(16) . . ?
C17' C18' H18' 119.5 . . ?
C20' C19' C6' 124.44(14) . . ?
C24' C19' C6' 118.51(13) . . ?
C24' C19' C20' 117.05(13) . . ?
C19' C20' H20' 119.5 . . ?
C21' C20' C19' 121.08(14) . . ?
C21' C20' H20' 119.5 . . ?
C20' C21' H21' 119.1 . . ?
C20' C21' C22' 121.88(14) . . ?
C22' C21' H21' 119.1 . . ?
C21' C22' C23' 116.97(13) . . ?
C21' C22' C25' 121.73(14) . . ?
C23' C22' C25' 121.27(14) . . ?
C22' C23' H23' 119.4 . . ?
C24' C23' C22' 121.18(14) . . ?
C24' C23' H23' 119.4 . . ?
C19' C24' H24' 119.1 . . ?
C23' C24' C19' 121.72(14) . . ?
C23' C24' H24' 119.1 . . ?
C26' C25' C22' 121.36(14) . . ?
C30' C25' C22' 121.09(13) . . ?
C30' C25' C26' 117.55(13) . . ?
C25' C26' H26' 119.5 . . ?
C27' C26' C25' 120.92(15) . . ?
C27' C26' H26' 119.5 . . ?
C26' C27' H27' 119.8 . . ?
C28' C27' C26' 120.41(15) . . ?
C28' C27' H27' 119.8 . . ?
C27' C28' H28' 120.1 . . ?
C27' C28' C29' 119.79(14) . . ?
C29' C28' H28' 120.1 . . ?
C28' C29' H29' 120.0 . . ?
C28' C29' C30' 120.05(15) . . ?
C30' C29' H29' 120.0 . . ?
C25' C30' H30' 119.4 . . ?
C29' C30' C25' 121.28(15) . . ?
C29' C30' H30' 119.4 . . ?
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 1.347(2) . ?
C1 C5 1.4910(19) . ?
C1 C7 1.4724(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.4705(19) . ?
C3 C4 1.359(2) . ?
C3 C13 1.467(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.465(2) . ?
C5 C6 1.354(2) . ?
C6 H6 0.9500 . ?
C6 C19 1.4685(19) . ?
C7 C8 1.398(2) . ?
C7 C12 1.406(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 C18 1.396(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(2) . ?
C19 C24 1.401(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(2) . ?
C22 C23 1.400(2) . ?
C22 C25 1.4891(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(2) . ?
C25 C30 1.398(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(2) . ?
C30 H30 0.9500 . ?
C1' C2' 1.354(2) . ?
C1' C5' 1.4872(19) . ?
C1' C7' 1.476(2) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.467(2) . ?
C3' C4' 1.356(2) . ?
C3' C13' 1.466(2) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.460(2) . ?
C5' C6' 1.351(2) . ?
C6' H6' 0.9500 . ?
C6' C19' 1.4646(19) . ?
C7' C8' 1.399(2) . ?
C7' C12' 1.402(2) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.395(2) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.385(2) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.388(2) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.390(2) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.398(2) . ?
C13' C18' 1.401(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.388(2) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.383(3) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.388(3) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.385(2) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.401(2) . ?
C19' C24' 1.400(2) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.384(2) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.400(2) . ?
C22' C23' 1.401(2) . ?
C22' C25' 1.4896(19) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.385(2) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.402(2) . ?
C25' C30' 1.401(2) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.389(2) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.380(3) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.383(2) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.388(2) . ?
C30' H30' 0.9500 . ?
