#------------------------------------------------------------------------------
#$Date: 2022-04-06 01:21:40 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566743.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_1566743
loop_
_publ_author_name
'Kodama, Takuya'
'Saito, Kanako'
'Tobisu, Mamoru'
_publ_section_title
;
 Nickel-Catalyzed Skeletal Transformation of Tropone Derivatives via C--C
 Bond Activation: Catalyst-Controlled Access to Diverse Ring Systems
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01394K
_journal_year                    2022
_chemical_formula_moiety         'C45 H34 O2'
_chemical_formula_sum            'C45 H34 O2'
_chemical_formula_weight         606.72
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2020-06-01
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                101.7874(13)
_cell_angle_beta                 98.9295(13)
_cell_angle_gamma                108.9135(15)
_cell_formula_units_Z            2
_cell_length_a                   10.26982(17)
_cell_length_b                   12.9000(2)
_cell_length_c                   13.4161(2)
_cell_measurement_reflns_used    12842
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.2990
_cell_measurement_theta_min      3.4700
_cell_volume                     1598.21(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (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)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  60.00   0.50    0.16    --   47.45 -19.00  60.00  172
  2  ω     35.00 121.00   0.50    0.16    --   47.45  37.00  60.00  172
  3  ω     81.00 119.00   0.50    0.16    --   47.45 120.00 -23.00   76
  4  ω     61.00  86.00   0.50    0.16    --   47.45 154.00 134.00   50
  5  ω     78.00 104.00   0.50    0.63    --   70.50 154.00 134.00   52
  6  ω    -26.00  60.00   0.50    0.16    --   47.45 -37.00 150.00  172
  7  ω     45.00  70.00   0.50    0.16    --   47.45-154.00  94.00   50
  8  ω     79.00 105.00   0.50    0.63    --   70.50-154.00  94.00   52
  9  ω     36.00  61.00   0.50    0.16    --   47.45-120.00-107.00   50
 10  ω     36.00  61.00   0.50    0.63    --   70.50-120.00-107.00   50
 11  ω     -4.00  83.00   0.50    0.63    --   70.50 -19.00-150.00  174
 12  ω    -86.00 -59.00   0.50    0.16    --  -47.45 154.00 134.00   54
 13  ω    -85.00 -36.00   0.50    0.16    --  -47.45 120.00 -23.00   98
 14  ω    -58.00 -33.00   0.50    0.63    -- -106.00 120.00 -23.00   50
 15  ω    -61.00 -36.00   0.50    0.63    -- -106.00 125.00   0.00   50
 16  ω   -105.00 -55.00   0.50    0.63    -- -106.00  57.00   0.00  100
 17  ω   -109.00 -84.00   0.50    0.63    -- -106.00 154.00 134.00   50
 18  ω    -84.00 -33.00   0.50    0.63    -- -106.00 125.00 150.00  102
 19  ω   -116.00 -89.00   0.50    0.63    -- -106.00 125.00 150.00   54
 20  ω   -118.00 -37.00   0.50    0.63    -- -106.00  37.00 150.00  162
 21  ω   -113.00 -67.00   0.50    0.63    -- -106.00 125.00   0.00   92
 22  ω   -117.00 -35.00   0.50    0.63    -- -106.00 125.00 -30.00  164
 23  ω    -66.00 -34.00   0.50    0.63    -- -106.00  77.00-180.00   64
 24  ω    -97.00 -71.00   0.50    0.63    -- -106.00  77.00-180.00   52
 25  ω   -118.00 -38.00   0.50    0.63    -- -106.00  57.00-180.00  160
 26  ω   -117.00 -33.00   0.50    0.63    -- -106.00 125.00-180.00  168
 27  ω   -104.00 -39.00   0.50    0.63    -- -106.00 125.00 -90.00  130
 28  ω   -119.00 -32.00   0.50    0.63    -- -106.00  19.00 -30.00  174
 29  ω   -114.00 -34.00   0.50    0.63    -- -106.00  37.00   0.00  160
 30  ω   -131.00 -85.00   0.50    0.63    -- -106.00 -77.00   0.00   92
 31  ω   -133.00-108.00   0.50    0.63    -- -106.00-154.00  94.00   50
 32  ω   -109.00 -84.00   0.50    0.16    --  -47.45-154.00  94.00   50
 33  ω   -152.00 -92.00   0.50    0.63    -- -106.00 -57.00   0.00  120
 34  ω   -109.00 -76.00   0.50    0.63    -- -106.00-120.00-107.00   66
 35  ω   -119.00 -93.00   0.50    0.16    --  -47.45-120.00-107.00   52
 36  ω   -167.00-120.00   0.50    0.63    -- -106.00 -57.00 -30.00   94
 37  ω   -169.00-137.00   0.50    0.63    -- -106.00 -77.00   0.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0934068000
_diffrn_orient_matrix_UB_12      0.0577787000
_diffrn_orient_matrix_UB_13      -0.0488591000
_diffrn_orient_matrix_UB_21      -0.0157018000
_diffrn_orient_matrix_UB_22      0.0515463000
_diffrn_orient_matrix_UB_23      0.1095847000
_diffrn_orient_matrix_UB_31      0.1330337000
_diffrn_orient_matrix_UB_32      0.1059176000
_diffrn_orient_matrix_UB_33      0.0140895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.578
_diffrn_reflns_theta_min         3.466
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (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    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0529
_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)+(0.0874P)²+0.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5620
_reflns_number_total             6464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01394k2.cif
_cod_data_source_block           x200601_ks01-127-1_oet
_cod_original_cell_volume        1598.20(5)
_cod_database_code               1566743
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C45 H34 O2'
_chemical_oxdiff_usercomment     'X200601_KS01-127-1_OEt C45 H34 O2'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01a28d98283cd7cec14d53e333df96c548000558e9b
;
_diffrn_oxdiff_ac3_digest_hkl
;
012021433e9eaab374caee9443bf3d7ab33b0f
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C12(H12), C47(H47), C13(H13), C6(H6), C19(H19), C29(H29),
 C35(H35), C21(H21), C46(H46), C5(H5), C31(H31), C10(H10), C44(H44), C33(H33),
 C45(H45), C25(H25), C11(H11), C23(H23), C27(H27), C34(H34), C43(H43), C32(H32),
  C28(H28), C22(H22), C26(H26), C20(H20)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.261
_oxdiff_exptl_absorpt_empirical_full_min 0.364
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
O38 O 0.16444(12) 0.36589(11) 0.50004(8) 0.0354(3) Uani 1 1 d . . . . .
O41 O 0.01587(11) 0.33553(10) 0.34663(8) 0.0327(3) Uani 1 1 d . . . . .
C4 C -0.21398(15) 0.09564(12) 0.00406(11) 0.0267(3) Uani 1 1 d . . . . .
H4 H -0.230256 0.036260 0.035587 0.032 Uiso 1 1 calc R . . . .
C9 C 0.08269(15) 0.36617(12) 0.01398(11) 0.0244(3) Uani 1 1 d . . . . .
C7 C -0.16677(16) 0.26957(13) -0.09425(11) 0.0295(3) Uani 1 1 d . . . . .
H7 H -0.152478 0.327261 -0.127817 0.035 Uiso 1 1 calc R . . . .
C2 C 0.02753(14) 0.20070(11) 0.12754(10) 0.0225(3) Uani 1 1 d . . . . .
C3 C -0.08274(14) 0.18936(11) 0.04033(10) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.19017(15) 0.37278(12) 0.09853(10) 0.0237(3) Uani 1 1 d . . . . .
C42 C 0.32924(15) 0.49668(12) 0.35808(10) 0.0245(3) Uani 1 1 d . . . . .
C15 C 0.15494(15) 0.29005(12) 0.15731(10) 0.0232(3) Uani 1 1 d . . . . .
C30 C 0.39207(15) 0.27582(12) 0.23176(12) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.03010(14) 0.12360(12) 0.19505(10) 0.0233(3) Uani 1 1 d . . . . .
C12 C 0.35941(17) 0.52740(12) 0.05379(12) 0.0300(3) Uani 1 1 d . . . . .
H12 H 0.451072 0.579852 0.065931 0.036 Uiso 1 1 calc R . . . .
C16 C 0.24938(14) 0.27959(11) 0.25100(10) 0.0226(3) Uani 1 1 d . . . . .
C36 C 0.26840(14) 0.37137(11) 0.35679(10) 0.0225(3) Uani 1 1 d . . . . .
H36 H 0.336013 0.361092 0.410383 0.027 Uiso 1 1 calc R . . . .
C17 C 0.15854(14) 0.16399(12) 0.26261(10) 0.0237(3) Uani 1 1 d . . . . .
C18 C -0.08969(14) 0.02192(12) 0.19599(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.47559(15) 0.55619(12) 0.38861(11) 0.0270(3) Uani 1 1 d . . . . .
H47 H 0.535523 0.518507 0.405945 0.032 Uiso 1 1 calc R . . . .
C13 C 0.32825(16) 0.45499(12) 0.11678(11) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.399037 0.460203 0.172134 0.033 Uiso 1 1 calc R . . . .
C6 C -0.29415(17) 0.18005(14) -0.12494(12) 0.0320(3) Uani 1 1 d . . . . .
H6 H -0.365631 0.178174 -0.177960 0.038 Uiso 1 1 calc R . . . .
C37 C 0.13290(15) 0.35297(12) 0.39615(11) 0.0253(3) Uani 1 1 d . . . . .
C19 C -0.20240(15) 0.03644(13) 0.23574(11) 0.0267(3) Uani 1 1 d . . . . .
H19 H -0.200642 0.109492 0.262234 0.032 Uiso 1 1 calc R . . . .
C29 C 0.14092(15) 0.09736(13) 0.42513(12) 0.0289(3) Uani 1 1 d . . . . .
H29 H 0.072440 0.128701 0.434516 0.035 Uiso 1 1 calc R . . . .
C35 C 0.39874(17) 0.23286(13) 0.12891(12) 0.0303(3) Uani 1 1 d . . . . .
H35 H 0.319118 0.210940 0.074300 0.036 Uiso 1 1 calc R . . . .
C21 C -0.31943(17) -0.16626(14) 0.19819(12) 0.0340(4) Uani 1 1 d . . . . .
H21 H -0.396264 -0.228904 0.198522 0.041 Uiso 1 1 calc R . . . .
C46 C 0.53273(16) 0.67107(13) 0.39341(12) 0.0326(3) Uani 1 1 d . . . . .
H46 H 0.630526 0.709245 0.411913 0.039 Uiso 1 1 calc R . . . .
C5 C -0.31710(16) 0.09128(13) -0.07670(11) 0.0294(3) Uani 1 1 d . . . . .
H5 H -0.402496 0.029239 -0.099496 0.035 Uiso 1 1 calc R . . . .
C31 C 0.51199(16) 0.30385(14) 0.31221(13) 0.0324(3) Uani 1 1 d . . . . .
H31 H 0.508681 0.329133 0.381506 0.039 Uiso 1 1 calc R . . . .
C10 C 0.11848(17) 0.44423(13) -0.04716(12) 0.0294(3) Uani 1 1 d . . . . .
H10 H 0.048634 0.442487 -0.101374 0.035 Uiso 1 1 calc R . . . .
C44 C 0.29956(17) 0.67138(14) 0.34128(12) 0.0328(3) Uani 1 1 d . . . . .
H44 H 0.240041 0.710141 0.326305 0.039 Uiso 1 1 calc R . . . .
C33 C 0.64249(19) 0.25498(15) 0.18724(16) 0.0412(4) Uani 1 1 d . . . . .
H33 H 0.726228 0.250414 0.172272 0.049 Uiso 1 1 calc R . . . .
C45 C 0.44460(18) 0.72870(13) 0.37075(12) 0.0339(3) Uani 1 1 d . . . . .
H45 H 0.482882 0.805951 0.375339 0.041 Uiso 1 1 calc R . . . .
C25 C 0.30631(18) 0.06000(14) 0.32885(12) 0.0336(3) Uani 1 1 d . . . . .
H25 H 0.350738 0.067136 0.273910 0.040 Uiso 1 1 calc R . . . .
C11 C 0.25307(18) 0.52194(13) -0.02838(12) 0.0325(3) Uani 1 1 d . . . . .
H11 H 0.274002 0.571328 -0.070372 0.039 Uiso 1 1 calc R . . . .
C24 C 0.20424(15) 0.10840(12) 0.34081(11) 0.0249(3) Uani 1 1 d . . . . .
C23 C -0.09239(17) -0.08823(13) 0.15944(12) 0.0302(3) Uani 1 1 d . . . . .
H23 H -0.016879 -0.099222 0.134590 0.036 Uiso 1 1 calc R . . . .
C27 C 0.27808(18) -0.00906(14) 0.48080(13) 0.0369(4) Uani 1 1 d . . . . .
H27 H 0.301570 -0.048997 0.526590 0.044 Uiso 1 1 calc R . . . .
C34 C 0.52246(19) 0.22247(15) 0.10721(14) 0.0385(4) Uani 1 1 d . . . . .
H34 H 0.524776 0.193453 0.038374 0.046 Uiso 1 1 calc R . . . .
C43 C 0.24234(16) 0.55575(13) 0.33395(11) 0.0285(3) Uani 1 1 d . . . . .
H43 H 0.144618 0.517396 0.312617 0.034 Uiso 1 1 calc R . . . .
C32 C 0.63633(18) 0.29445(15) 0.29007(16) 0.0403(4) Uani 1 1 d . . . . .
H32 H 0.715729 0.314725 0.344466 0.048 Uiso 1 1 calc R . . . .
C28 C 0.17882(16) 0.04032(14) 0.49493(12) 0.0342(3) Uani 1 1 d . . . . .
H28 H 0.137282 0.035251 0.551503 0.041 Uiso 1 1 calc R . . . .
C22 C -0.20762(18) -0.18174(13) 0.16000(12) 0.0355(4) Uani 1 1 d . . . . .
H22 H -0.209397 -0.254997 0.134562 0.043 Uiso 1 1 calc R . . . .
C26 C 0.34237(19) 0.00141(15) 0.39783(14) 0.0392(4) Uani 1 1 d . . . . .
H26 H 0.409897 -0.030976 0.388407 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1054(3) 0.3614(3) 0.66325(18) 0.0839(10) Uani 1 1 d . . . . .
H40A H 0.125808 0.294005 0.663985 0.126 Uiso 1 1 calc GR . . . .
H40B H 0.035752 0.364647 0.702694 0.126 Uiso 1 1 calc GR . . . .
H40C H 0.190592 0.427409 0.694120 0.126 Uiso 1 1 calc GR . . . .
C39 C 0.0495(2) 0.3588(2) 0.55241(15) 0.0498(5) Uani 1 1 d . . . . .
H39A H -0.031013 0.288645 0.517960 0.060 Uiso 1 1 calc R . . . .
H39B H 0.019466 0.422487 0.550850 0.060 Uiso 1 1 calc R . . . .
C20 C -0.31659(15) -0.05688(14) 0.23604(11) 0.0304(3) Uani 1 1 d . . . . .
H20 H -0.391760 -0.046288 0.261702 0.036 Uiso 1 1 calc R . . . .
C8 C -0.05648(15) 0.27642(12) -0.01278(10) 0.0239(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
C37 O38 C39 116.72(12) . . ?
C5 C4 C3 121.04(14) . . ?
C14 C9 C8 120.29(13) . . ?
C10 C9 C14 118.16(13) . . ?
C10 C9 C8 121.40(13) . . ?
C6 C7 C8 121.57(14) . . ?
C3 C2 C1 129.37(12) . . ?
C15 C2 C3 121.68(12) . . ?
C15 C2 C1 108.90(12) . . ?
C4 C3 C2 123.50(13) . . ?
C4 C3 C8 118.69(13) . . ?
C8 C3 C2 117.81(12) . . ?
C9 C14 C15 117.89(13) . . ?
C13 C14 C9 118.88(13) . . ?
C13 C14 C15 123.10(13) . . ?
C47 C42 C36 119.88(13) . . ?
C43 C42 C36 121.81(12) . . ?
C43 C42 C47 118.25(13) . . ?
C2 C15 C14 121.75(13) . . ?
C2 C15 C16 109.95(12) . . ?
C14 C15 C16 128.10(12) . . ?
C35 C30 C16 118.28(13) . . ?
C31 C30 C16 123.55(13) . . ?
C31 C30 C35 117.94(14) . . ?
C2 C1 C18 126.87(12) . . ?
C17 C1 C2 109.20(12) . . ?
C17 C1 C18 123.81(13) . . ?
C13 C12 C11 119.97(14) . . ?
C15 C16 C30 113.66(11) . . ?
C15 C16 C36 112.68(11) . . ?
C15 C16 C17 101.51(11) . . ?
C30 C16 C36 112.43(11) . . ?
C17 C16 C30 109.54(11) . . ?
C17 C16 C36 106.14(10) . . ?
C42 C36 C16 117.10(11) . . ?
C42 C36 C37 107.13(11) . . ?
C37 C36 C16 113.69(11) . . ?
C1 C17 C16 110.11(12) . . ?
C1 C17 C24 125.46(13) . . ?
C24 C17 C16 124.37(12) . . ?
C19 C18 C1 119.31(12) . . ?
C23 C18 C1 121.86(13) . . ?
C23 C18 C19 118.82(13) . . ?
C46 C47 C42 120.75(14) . . ?
C12 C13 C14 121.08(14) . . ?
C7 C6 C5 120.17(14) . . ?
O38 C37 C36 109.03(11) . . ?
O41 C37 O38 123.10(13) . . ?
O41 C37 C36 127.76(13) . . ?
C20 C19 C18 120.57(14) . . ?
C28 C29 C24 120.93(15) . . ?
C34 C35 C30 120.95(15) . . ?
C22 C21 C20 119.74(14) . . ?
C45 C46 C47 120.14(14) . . ?
C4 C5 C6 120.14(14) . . ?
C32 C31 C30 120.90(15) . . ?
C11 C10 C9 121.65(14) . . ?
C45 C44 C43 120.07(15) . . ?
C34 C33 C32 119.22(15) . . ?
C44 C45 C46 119.86(14) . . ?
C26 C25 C24 120.91(15) . . ?
C10 C11 C12 120.22(14) . . ?
C29 C24 C17 121.11(13) . . ?
C25 C24 C17 120.76(13) . . ?
C25 C24 C29 118.03(14) . . ?
C22 C23 C18 120.28(14) . . ?
C28 C27 C26 119.53(15) . . ?
C33 C34 C35 120.53(15) . . ?
C44 C43 C42 120.90(14) . . ?
C33 C32 C31 120.37(17) . . ?
C27 C28 C29 120.31(15) . . ?
C21 C22 C23 120.31(15) . . ?
C27 C26 C25 120.26(16) . . ?
O38 C39 C40 106.74(15) . . ?
C19 C20 C21 120.25(14) . . ?
C7 C8 C9 121.64(13) . . ?
C7 C8 C3 118.22(13) . . ?
C3 C8 C9 120.07(13) . . ?
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
O38 C37 1.3436(18) . ?
O38 C39 1.4523(19) . ?
O41 C37 1.2050(18) . ?
C4 C3 1.419(2) . ?
C4 C5 1.371(2) . ?
C9 C14 1.422(2) . ?
C9 C10 1.419(2) . ?
C9 C8 1.453(2) . ?
C7 C6 1.369(2) . ?
C7 C8 1.413(2) . ?
C2 C3 1.4436(19) . ?
C2 C15 1.368(2) . ?
C2 C1 1.4792(19) . ?
C3 C8 1.4255(19) . ?
C14 C15 1.4402(19) . ?
C14 C13 1.417(2) . ?
C42 C36 1.5278(19) . ?
C42 C47 1.396(2) . ?
C42 C43 1.391(2) . ?
C15 C16 1.5214(19) . ?
C30 C16 1.5411(19) . ?
C30 C35 1.399(2) . ?
C30 C31 1.397(2) . ?
C1 C17 1.350(2) . ?
C1 C18 1.4830(19) . ?
C12 C13 1.379(2) . ?
C12 C11 1.399(2) . ?
C16 C36 1.5911(18) . ?
C16 C17 1.5350(19) . ?
C36 C37 1.5288(18) . ?
C17 C24 1.4859(19) . ?
C18 C19 1.397(2) . ?
C18 C23 1.395(2) . ?
C47 C46 1.389(2) . ?
C6 C5 1.400(2) . ?
C19 C20 1.383(2) . ?
C29 C24 1.399(2) . ?
C29 C28 1.387(2) . ?
C35 C34 1.388(2) . ?
C21 C22 1.382(2) . ?
C21 C20 1.388(2) . ?
C46 C45 1.381(2) . ?
C31 C32 1.392(2) . ?
C10 C11 1.367(2) . ?
C44 C45 1.380(2) . ?
C44 C43 1.391(2) . ?
C33 C34 1.385(3) . ?
C33 C32 1.388(3) . ?
C25 C24 1.396(2) . ?
C25 C26 1.388(2) . ?
C23 C22 1.392(2) . ?
C27 C28 1.383(3) . ?
C27 C26 1.387(3) . ?
C40 C39 1.498(3) . ?
