#------------------------------------------------------------------------------
#$Date: 2022-04-06 01:21:40 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566744.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_1566744
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         'C41 H26 O'
_chemical_formula_sum            'C41 H26 O'
_chemical_formula_weight         534.62
_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     dual
_audit_creation_date             2021-06-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.578(2)
_cell_angle_beta                 103.147(2)
_cell_angle_gamma                112.391(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4122(3)
_cell_length_b                   11.1627(3)
_cell_length_c                   14.3485(3)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.0450
_cell_measurement_theta_min      4.5400
_cell_volume                     1402.62(8)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  46.00   0.50    0.50    --   42.80  77.00   0.00   58
  2  ω     52.00 111.00   0.50    0.50    --   42.80  77.00   0.00  118
  3  ω     89.00 114.00   0.50    2.00    --   76.50 118.00 -71.00   50
  4  ω     71.00 116.00   0.50    0.50    --   42.80 125.00-120.00   90
  5  ω     74.00 104.00   0.50    0.50    --   42.80 125.00-180.00   60
  6  ω     73.00 100.00   0.50    0.50    --   42.80 159.00  81.00   54
  7  ω     75.00 100.00   0.50    2.00    --   76.50 159.00  81.00   50
  8  ω     73.00 105.00   0.50    0.50    --   42.80 125.00 150.00   64
  9  ω    -56.00 -30.00   0.50    2.00    -- -106.00  37.00 -30.00   52
 10  ω    -61.00 -35.00   0.50    2.00    -- -106.00  19.00 -90.00   52
 11  ω    -63.00 -25.00   0.50    2.00    -- -106.00  19.00-150.00   76
 12  ω    -80.00 -54.00   0.50    2.00    -- -106.00  57.00 -60.00   52
 13  ω   -105.00 -80.00   0.50    2.00    -- -106.00 118.00 -71.00   50
 14  ω    -97.00 -32.00   0.50    2.00    -- -106.00 125.00-120.00  130
 15  ω    -68.00 -37.00   0.50    2.00    -- -106.00 125.00 -30.00   62
 16  ω    -71.00 -32.00   0.50    2.00    -- -106.00 125.00  60.00   78
 17  ω    -87.00 -50.00   0.50    2.00    -- -106.00  57.00 120.00   74
 18  ω   -107.00 -32.00   0.50    2.00    -- -106.00 125.00 150.00  150
 19  ω    -82.00 -43.00   0.50    0.50    --  -42.80 159.00  81.00   78
 20  ω   -113.00 -85.00   0.50    2.00    -- -106.00 159.00  81.00   56
 21  ω   -116.00 -33.00   0.50    2.00    -- -106.00 125.00  90.00  166
 22  ω    -87.00 -33.00   0.50    2.00    -- -106.00 129.00  26.18  108
 23  ω    -89.00 -63.00   0.50    2.00    -- -106.00 125.00   0.00   52
 24  ω   -107.00 -81.00   0.50    2.00    -- -106.00  77.00 -60.00   52
 25  ω   -103.00 -78.00   0.50    2.00    -- -106.00  77.00 -30.00   50
 26  ω   -104.00 -64.00   0.50    2.00    -- -106.00  37.00 -30.00   80
 27  ω   -101.00 -75.00   0.50    2.00    -- -106.00 -19.00 -30.00   52
 28  ω   -118.00 -92.00   0.50    2.00    -- -106.00  61.00 -24.74   52
 29  ω   -120.00 -87.00   0.50    2.00    -- -106.00  19.00 -90.00   66
 30  ω   -103.00 -78.00   0.50    2.00    -- -106.00  19.00-150.00   50
 31  ω   -103.00 -44.00   0.50    2.00    -- -106.00  77.00-180.00  118
 32  ω    -93.00  -5.00   0.50    0.50    --  -42.80 118.00 -71.00  176
 33  ω   -113.00 -80.00   0.50    2.00    -- -106.00 125.00 -60.00   66
 34  ω   -116.00 -90.00   0.50    2.00    -- -106.00 125.00 -30.00   52
 35  ω   -118.00 -93.00   0.50    2.00    -- -106.00 129.00  26.18   50
 36  ω   -113.00 -88.00   0.50    2.00    -- -106.00 125.00  60.00   50
 37  ω   -108.00 -38.00   0.50    2.00    -- -106.00  92.00  89.39  140
 38  ω   -121.00 -58.00   0.50    2.00    -- -106.00  57.00  90.00  126
 39  ω   -128.00 -29.00   0.50    2.00    -- -106.00  37.00  60.00  198
 40  ω    -78.00 -36.00   0.50    0.50    --  -42.80 -77.00  90.00   84
 41  ω   -106.00 -81.00   0.50    0.50    --  -42.80-159.00  48.00   50
 42  ω      7.00  73.00   0.50    0.50    --   42.80-118.00-158.00  132
 43  ω     35.00  60.00   0.50    2.00    --   76.50-118.00-158.00   50
 44  ω     68.00 115.00   0.50    0.50    --   42.80-159.00  48.00   94
 45  ω     59.00  84.00   0.50    2.00    --   76.50-159.00  48.00   50
 46  ω   -107.00 -82.00   0.50    2.00    -- -106.00-125.00-180.00   50
 47  ω   -135.00-110.00   0.50    2.00    -- -106.00 -57.00 -60.00   50
 48  ω   -139.00 -84.00   0.50    2.00    -- -106.00 -99.00 -90.00  110
 49  ω   -105.00 -79.00   0.50    2.00    -- -106.00-125.00 -30.00   52
 50  ω   -129.00-104.00   0.50    2.00    -- -106.00-159.00  48.00   50
 51  ω   -116.00 -82.00   0.50    0.50    --  -42.80 -77.00  90.00   68
 52  ω   -115.00 -86.00   0.50    0.50    --  -42.80-125.00 120.00   58
 53  ω   -161.00-108.00   0.50    2.00    -- -106.00 -37.00  60.00  106
 54  ω   -125.00 -89.00   0.50    2.00    -- -106.00  57.00 -60.00   72
 55  ω   -120.00 -95.00   0.50    2.00    -- -106.00  77.00 -90.00   50
 56  ω   -118.00 -70.00   0.50    2.00    -- -106.00  37.00-150.00   96
 57  ω   -106.00 -77.00   0.50    2.00    -- -106.00 -19.00-150.00   58
 58  ω   -157.00 -87.00   0.50    2.00    -- -106.00 -77.00-150.00  140
 59  ω   -170.00-113.00   0.50    2.00    -- -106.00-118.00-158.00  114
 60  ω   -160.00 -80.00   0.50    2.00    -- -106.00-125.00 -90.00  160
 61  ω   -161.00-109.00   0.50    2.00    -- -106.00 -37.00-180.00  104
 62  ω   -170.00-136.00   0.50    2.00    -- -106.00-125.00-120.00   68
 63  ω   -166.00-140.00   0.50    2.00    -- -106.00-125.00-150.00   52
 64  ω   -177.00-141.00   0.50    2.00    -- -106.00-125.00-180.00   72
 65  ω   -175.00-150.00   0.50    2.00    -- -106.00 -57.00 -90.00   50
 66  ω   -175.00 -95.00   0.50    2.00    -- -106.00 -19.00 -90.00  160
 67  ω   -165.00-140.00   0.50    2.00    -- -106.00 -99.00   0.00   50
 68  ω   -177.00-120.00   0.50    2.00    -- -106.00 -19.00 -30.00  114
 69  ω   -128.00-103.00   0.50    2.00    -- -106.00  90.00  74.82   50
 70  ω   -121.00 -96.00   0.50    2.00    -- -106.00 131.00-136.55   50
 71  ω   -108.00 -44.00   0.50    2.00    -- -106.00 125.00-180.00  128
;
_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      -0.1056643000
_diffrn_orient_matrix_UB_12      0.0502578000
_diffrn_orient_matrix_UB_13      -0.0518955000
_diffrn_orient_matrix_UB_21      0.0053545000
_diffrn_orient_matrix_UB_22      -0.0680423000
_diffrn_orient_matrix_UB_23      -0.1047490000
_diffrn_orient_matrix_UB_31      -0.1343443000
_diffrn_orient_matrix_UB_32      -0.1355649000
_diffrn_orient_matrix_UB_33      -0.0163299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23396
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.517
_diffrn_reflns_theta_min         3.386
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74994
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0554
_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)+(0.0939P)²+0.0908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4510
_reflns_number_total             5623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01394k2.cif
_cod_data_source_block           tk01-151-f2-4
_cod_original_cell_volume        1402.62(7)
_cod_database_code               1566744
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C41 H26 O1'
_chemical_oxdiff_usercomment     'TK01-151-f2-4 C41 H26 O1'
_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.
;
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C34(H34), C40(H40), C31(H31), C29(H29), C23(H23), C37(H37),
 C33(H33), C25(H25), C16(H16), C27(H27), C24(H24), C32(H32), C41(H41), C28(H28),
  C12(H12), C39(H39), C38(H38), C22(H22), C14(H14), C15(H15), C18(H18),
 C21(H21), C13(H13), C20(H20), C19(H19)
;
_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 3.746
_oxdiff_exptl_absorpt_empirical_full_min 0.291
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
O42 O 0.93392(12) 0.56454(11) 0.89518(8) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.85738(16) 0.57941(15) 0.82595(11) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.55924(16) 0.50214(15) 0.79710(11) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.74855(16) 0.87403(15) 0.82331(12) 0.0233(3) Uani 1 1 d . . . . .
C30 C 1.00060(16) 0.79837(15) 0.79689(11) 0.0232(3) Uani 1 1 d . . . . .
C6 C 0.62892(17) 0.64636(15) 0.84416(11) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.42645(17) 0.55841(16) 0.89348(11) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.59729(17) 0.42206(15) 0.72182(12) 0.0229(3) Uani 1 1 d . . . . .
C35 C 0.99205(17) 0.87721(15) 0.73498(12) 0.0252(3) Uani 1 1 d . . . . .
H35 H 0.904604 0.883027 0.710958 0.030 Uiso 1 1 calc R U . . .
C3 C 0.43033(17) 0.44414(16) 0.82886(12) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.47039(16) 0.29816(15) 0.63640(11) 0.0231(3) Uani 1 1 d . . . . .
C34 C 1.11314(18) 0.94684(16) 0.70912(12) 0.0278(3) Uani 1 1 d . . . . .
H34 H 1.106189 0.998991 0.668060 0.033 Uiso 1 1 calc R U . . .
C5 C 0.54399(16) 0.68415(16) 0.90542(12) 0.0235(3) Uani 1 1 d . . . . .
C7 C 0.75692(17) 0.74537(15) 0.83120(11) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.74139(16) 0.46213(15) 0.73053(11) 0.0223(3) Uani 1 1 d . . . . .
C17 C 0.79897(17) 0.40977(15) 0.65274(12) 0.0249(3) Uani 1 1 d . . . . .
C26 C 0.32199(17) 0.54667(16) 0.94176(12) 0.0251(3) Uani 1 1 d . . . . .
C8 C 0.87043(16) 0.71694(15) 0.82172(11) 0.0226(3) Uani 1 1 d . . . . .
C40 C 0.83705(18) 1.12282(16) 0.88001(13) 0.0284(3) Uani 1 1 d . . . . .
H40 H 0.904819 1.211107 0.926918 0.034 Uiso 1 1 calc R U . . .
C31 C 1.13330(17) 0.79072(16) 0.83103(13) 0.0275(3) Uani 1 1 d . . . . .
H31 H 1.140963 0.738335 0.871772 0.033 Uiso 1 1 calc R U . . .
C29 C 0.32692(18) 0.31301(16) 0.81326(12) 0.0271(3) Uani 1 1 d . . . . .
H29 H 0.327848 0.235362 0.772441 0.033 Uiso 1 1 calc R U . . .
C23 C 0.55788(17) 0.80587(16) 0.96974(12) 0.0264(3) Uani 1 1 d . . . . .
H23 H 0.634727 0.891208 0.980604 0.032 Uiso 1 1 calc R U . . .
C37 C 0.63214(17) 0.85855(16) 0.74323(12) 0.0264(3) Uani 1 1 d . . . . .
H37 H 0.561750 0.770133 0.697913 0.032 Uiso 1 1 calc R U . . .
C33 C 1.24428(18) 0.93899(16) 0.74420(13) 0.0296(4) Uani 1 1 d . . . . .
H33 H 1.325313 0.986130 0.727133 0.035 Uiso 1 1 calc R U . . .
C25 C 0.33753(18) 0.67365(17) 1.00619(12) 0.0284(3) Uani 1 1 d . . . . .
H25 H 0.270583 0.672878 1.039589 0.034 Uiso 1 1 calc R U . . .
C16 C 0.47312(17) 0.17083(16) 0.60543(12) 0.0257(3) Uani 1 1 d . . . . .
H16 H 0.557877 0.163834 0.635323 0.031 Uiso 1 1 calc R U . . .
C27 C 0.21406(18) 0.41070(17) 0.92218(13) 0.0295(4) Uani 1 1 d . . . . .
H27 H 0.140334 0.397350 0.950781 0.035 Uiso 1 1 calc R U . . .
C24 C 0.45225(18) 0.79751(17) 1.01873(13) 0.0290(3) Uani 1 1 d . . . . .
H24 H 0.460902 0.879347 1.061199 0.035 Uiso 1 1 calc R U . . .
C32 C 1.25372(18) 0.86052(17) 0.80476(14) 0.0312(4) Uani 1 1 d . . . . .
H32 H 1.341224 0.854486 0.828006 0.037 Uiso 1 1 calc R U . . .
C41 C 0.85062(18) 1.00714(16) 0.89156(13) 0.0282(3) Uani 1 1 d . . . . .
H41 H 0.928941 1.019089 0.945595 0.034 Uiso 1 1 calc R U . . .
C28 C 0.21825(18) 0.29795(17) 0.86063(13) 0.0306(4) Uani 1 1 d . . . . .
H28 H 0.147833 0.209220 0.849718 0.037 Uiso 1 1 calc R U . . .
C12 C 0.34344(18) 0.30646(17) 0.58845(12) 0.0289(3) Uani 1 1 d . . . . .
H12 H 0.340541 0.390767 0.606830 0.035 Uiso 1 1 calc R U . . .
C39 C 0.72229(19) 1.10592(16) 0.79845(13) 0.0292(4) Uani 1 1 d . . . . .
H39 H 0.714102 1.182943 0.789594 0.035 Uiso 1 1 calc R U . . .
C38 C 0.61969(19) 0.97367(17) 0.73009(13) 0.0302(4) Uani 1 1 d . . . . .
H38 H 0.542462 0.961992 0.675373 0.036 Uiso 1 1 calc R U . . .
C22 C 0.73568(19) 0.39083(17) 0.54972(13) 0.0302(4) Uani 1 1 d . . . . .
H22 H 0.653548 0.405936 0.529227 0.036 Uiso 1 1 calc R U . . .
C14 C 0.22386(19) 0.06391(18) 0.48436(13) 0.0344(4) Uani 1 1 d . . . . .
H14 H 0.141533 -0.013963 0.434360 0.041 Uiso 1 1 calc R U . . .
C15 C 0.35014(19) 0.05472(17) 0.53034(13) 0.0314(4) Uani 1 1 d . . . . .
H15 H 0.352768 -0.029629 0.510891 0.038 Uiso 1 1 calc R U . . .
C18 C 0.92304(19) 0.38777(17) 0.68211(14) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.967036 0.401041 0.750275 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7949(2) 0.34971(19) 0.47819(14) 0.0368(4) Uani 1 1 d . . . . .
H21 H 0.751920 0.336842 0.409965 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2211(2) 0.1900(2) 0.51342(14) 0.0355(4) Uani 1 1 d . . . . .
H13 H 0.136656 0.196765 0.482459 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9175(2) 0.32779(19) 0.50802(16) 0.0405(4) Uani 1 1 d . . . . .
H20 H 0.957311 0.300850 0.459975 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9811(2) 0.34597(19) 0.60947(16) 0.0390(4) Uani 1 1 d . . . . .
H19 H 1.062920 0.330196 0.629200 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O42 C9 C10 123.82(13) . . ?
O42 C9 C8 124.92(14) . . ?
C10 C9 C8 111.19(12) . . ?
C6 C2 C1 126.36(13) . . ?
C6 C2 C3 108.21(13) . . ?
C1 C2 C3 125.19(13) . . ?
C37 C36 C7 117.83(13) . . ?
C37 C36 C41 118.59(14) . . ?
C41 C36 C7 123.58(14) . . ?
C35 C30 C8 121.85(14) . . ?
C31 C30 C35 118.30(14) . . ?
C31 C30 C8 119.75(13) . . ?
C2 C6 C5 108.26(13) . . ?
C2 C6 C7 126.83(13) . . ?
C7 C6 C5 124.80(13) . . ?
C5 C4 C3 111.06(13) . . ?
C26 C4 C3 123.97(14) . . ?
C26 C4 C5 124.93(15) . . ?
C2 C1 C11 116.47(13) . . ?
C10 C1 C2 120.27(14) . . ?
C10 C1 C11 123.26(14) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.59(15) . . ?
C34 C35 H35 119.7 . . ?
C4 C3 C2 106.30(13) . . ?
C29 C3 C2 135.29(15) . . ?
C29 C3 C4 118.33(14) . . ?
C16 C11 C1 121.51(14) . . ?
C12 C11 C1 119.96(14) . . ?
C12 C11 C16 118.48(14) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.39(15) . . ?
C33 C34 H34 119.8 . . ?
C4 C5 C6 106.15(13) . . ?
C23 C5 C6 135.96(14) . . ?
C23 C5 C4 117.83(14) . . ?
C6 C7 C36 114.99(13) . . ?
C8 C7 C36 123.76(13) . . ?
C8 C7 C6 121.16(14) . . ?
C1 C10 C9 117.20(13) . . ?
C1 C10 C17 127.47(14) . . ?
C17 C10 C9 115.17(13) . . ?
C22 C17 C10 120.40(14) . . ?
C18 C17 C10 120.55(15) . . ?
C18 C17 C22 118.91(15) . . ?
C4 C26 C25 116.04(14) . . ?
C4 C26 C27 116.64(15) . . ?
C27 C26 C25 127.32(14) . . ?
C30 C8 C9 114.54(12) . . ?
C7 C8 C9 116.91(13) . . ?
C7 C8 C30 128.23(14) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.84(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.74(15) . . ?
C32 C31 H31 119.6 . . ?
C3 C29 H29 120.5 . . ?
C3 C29 C28 118.90(15) . . ?
C28 C29 H29 120.5 . . ?
C5 C23 H23 120.7 . . ?
C5 C23 C24 118.57(14) . . ?
C24 C23 H23 120.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.80(15) . . ?
C38 C37 H37 119.6 . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.56(15) . . ?
C32 C33 H33 120.2 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.65(14) . . ?
C24 C25 H25 120.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.52(15) . . ?
C15 C16 H16 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.97(14) . . ?
C28 C27 H27 120.0 . . ?
C23 C24 H24 118.5 . . ?
C25 C24 C23 122.97(15) . . ?
C25 C24 H24 118.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.41(16) . . ?
C33 C32 H32 119.8 . . ?
C36 C41 C40 120.89(15) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.15(14) . . ?
C27 C28 H28 118.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.61(15) . . ?
C13 C12 H12 119.7 . . ?
C40 C39 H39 120.1 . . ?
C40 C39 C38 119.75(15) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.11(16) . . ?
C39 C38 H38 119.9 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.41(17) . . ?
C21 C22 H22 119.8 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.44(16) . . ?
C13 C14 H14 120.3 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.39(16) . . ?
C14 C15 H15 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.13(17) . . ?
C19 C18 H18 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.23(18) . . ?
C20 C21 H21 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.53(16) . . ?
C14 C13 H13 119.7 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.00(16) . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.32(18) . . ?
C20 C19 H19 119.8 . . ?
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
O42 C9 1.2114(19) . ?
C9 C10 1.500(2) . ?
C9 C8 1.506(2) . ?
C2 C6 1.397(2) . ?
C2 C1 1.461(2) . ?
C2 C3 1.478(2) . ?
C36 C7 1.500(2) . ?
C36 C37 1.390(2) . ?
C36 C41 1.392(2) . ?
C30 C35 1.401(2) . ?
C30 C8 1.491(2) . ?
C30 C31 1.399(2) . ?
C6 C5 1.482(2) . ?
C6 C7 1.456(2) . ?
C4 C3 1.410(2) . ?
C4 C5 1.407(2) . ?
C4 C26 1.399(2) . ?
C1 C11 1.495(2) . ?
C1 C10 1.358(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(2) . ?
C3 C29 1.374(2) . ?
C11 C16 1.399(2) . ?
C11 C12 1.392(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.387(2) . ?
C5 C23 1.385(2) . ?
C7 C8 1.362(2) . ?
C10 C17 1.487(2) . ?
C17 C22 1.403(2) . ?
C17 C18 1.396(2) . ?
C26 C25 1.425(2) . ?
C26 C27 1.415(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.394(2) . ?
C40 C39 1.386(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.424(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.420(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.390(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(2) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.389(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.387(2) . ?
C38 H38 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C13 1.384(3) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.394(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(3) . ?
C13 H13 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C19 H19 0.9300 . ?
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
O42 C9 C10 C1 105.52(18) . . . . ?
O42 C9 C10 C17 -78.60(18) . . . . ?
O42 C9 C8 C30 75.07(19) . . . . ?
O42 C9 C8 C7 -110.86(17) . . . . ?
C9 C10 C17 C22 -131.32(15) . . . . ?
C9 C10 C17 C18 44.28(19) . . . . ?
C2 C6 C5 C4 0.98(17) . . . . ?
C2 C6 C5 C23 177.91(18) . . . . ?
C2 C6 C7 C36 138.90(16) . . . . ?
C2 C6 C7 C8 -37.8(2) . . . . ?
C2 C1 C11 C16 -135.00(15) . . . . ?
C2 C1 C11 C12 42.47(19) . . . . ?
C2 C1 C10 C9 7.2(2) . . . . ?
C2 C1 C10 C17 -168.10(14) . . . . ?
C2 C3 C29 C28 177.95(17) . . . . ?
C36 C7 C8 C9 -176.75(13) . . . . ?
C36 C7 C8 C30 -3.6(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C30 C35 C34 C33 0.1(2) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C6 C2 C1 C11 -141.65(15) . . . . ?
C6 C2 C1 C10 37.5(2) . . . . ?
C6 C2 C3 C4 1.04(17) . . . . ?
C6 C2 C3 C29 -175.64(18) . . . . ?
C6 C5 C23 C24 -177.55(16) . . . . ?
C6 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C8 C30 172.77(14) . . . . ?
C4 C3 C29 C28 1.6(2) . . . . ?
C4 C5 C23 C24 -0.9(2) . . . . ?
C4 C26 C25 C24 -1.0(2) . . . . ?
C4 C26 C27 C28 1.9(2) . . . . ?
C1 C2 C6 C5 173.38(14) . . . . ?
C1 C2 C6 C7 -2.8(3) . . . . ?
C1 C2 C3 C4 -173.66(14) . . . . ?
C1 C2 C3 C29 9.7(3) . . . . ?
C1 C11 C16 C15 175.85(14) . . . . ?
C1 C11 C12 C13 -175.95(15) . . . . ?
C1 C10 C17 C22 44.1(2) . . . . ?
C1 C10 C17 C18 -140.34(17) . . . . ?
C35 C30 C8 C9 142.66(15) . . . . ?
C35 C30 C8 C7 -30.6(2) . . . . ?
C35 C30 C31 C32 0.5(2) . . . . ?
C35 C34 C33 C32 0.4(2) . . . . ?
C3 C2 C6 C5 -1.24(17) . . . . ?
C3 C2 C6 C7 -177.44(14) . . . . ?
C3 C2 C1 C11 32.1(2) . . . . ?
C3 C2 C1 C10 -148.78(15) . . . . ?
C3 C4 C5 C6 -0.32(17) . . . . ?
C3 C4 C5 C23 -177.91(14) . . . . ?
C3 C4 C26 C25 178.61(15) . . . . ?
C3 C4 C26 C27 -0.8(2) . . . . ?
C3 C29 C28 C27 -0.4(3) . . . . ?
C11 C1 C10 C9 -173.72(13) . . . . ?
C11 C1 C10 C17 11.0(2) . . . . ?
C11 C16 C15 C14 0.7(2) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C34 C33 C32 C31 -0.5(3) . . . . ?
C5 C6 C7 C36 -36.7(2) . . . . ?
C5 C6 C7 C8 146.61(15) . . . . ?
C5 C4 C3 C2 -0.42(17) . . . . ?
C5 C4 C3 C29 176.93(14) . . . . ?
C5 C4 C26 C25 1.0(2) . . . . ?
C5 C4 C26 C27 -178.40(15) . . . . ?
C5 C23 C24 C25 0.8(3) . . . . ?
C7 C36 C37 C38 -178.53(14) . . . . ?
C7 C36 C41 C40 179.85(14) . . . . ?
C7 C6 C5 C4 177.28(14) . . . . ?
C7 C6 C5 C23 -5.8(3) . . . . ?
C10 C9 C8 C30 -102.25(15) . . . . ?
C10 C9 C8 C7 71.83(17) . . . . ?
C10 C1 C11 C16 45.9(2) . . . . ?
C10 C1 C11 C12 -136.63(16) . . . . ?
C10 C17 C22 C21 176.24(15) . . . . ?
C10 C17 C18 C19 -176.48(15) . . . . ?
C17 C22 C21 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C26 C4 C3 C2 -178.35(14) . . . . ?
C26 C4 C3 C29 -1.0(2) . . . . ?
C26 C4 C5 C6 177.58(15) . . . . ?
C26 C4 C5 C23 0.0(2) . . . . ?
C26 C25 C24 C23 0.2(3) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C8 C9 C10 C1 -77.14(17) . . . . ?
C8 C9 C10 C17 98.75(15) . . . . ?
C8 C30 C35 C34 -176.94(14) . . . . ?
C8 C30 C31 C32 176.96(15) . . . . ?
C40 C39 C38 C37 -0.1(3) . . . . ?
C31 C30 C35 C34 -0.6(2) . . . . ?
C31 C30 C8 C9 -33.7(2) . . . . ?
C31 C30 C8 C7 153.06(16) . . . . ?
C37 C36 C7 C6 -60.20(19) . . . . ?
C37 C36 C7 C8 116.39(17) . . . . ?
C37 C36 C41 C40 -0.2(2) . . . . ?
C25 C26 C27 C28 -177.37(16) . . . . ?
C16 C11 C12 C13 1.6(2) . . . . ?
C27 C26 C25 C24 178.27(16) . . . . ?
C41 C36 C7 C6 119.80(16) . . . . ?
C41 C36 C7 C8 -63.6(2) . . . . ?
C41 C36 C37 C38 1.5(2) . . . . ?
C41 C40 C39 C38 1.4(2) . . . . ?
C12 C11 C16 C15 -1.6(2) . . . . ?
C39 C40 C41 C36 -1.3(3) . . . . ?
C22 C17 C18 C19 -0.8(2) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
C15 C14 C13 C12 -0.3(3) . . . . ?
C18 C17 C22 C21 0.6(2) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
