#------------------------------------------------------------------------------
#$Date: 2024-06-27 00:35:13 +0200 (Thu 27 de Jun de 2024) $
#$Revision: 292608 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/89/7248908.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_7248908
loop_
_publ_author_name
'Nakamura, Minami'
'Kashiwagi, Yukiyasu'
'Morisue, Mitsuhiko'
_publ_section_title
;
 Comprehensive Analysis of C--H···π(alkyne)
 Interactions in Crystal Packing of Diastereomers of
 1,2-Di(7'-methoxynaphth-1'-yl)-3,6-di(4''-n--propylphenylethynyl)benzene
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00495G
_journal_year                    2024
_chemical_formula_moiety         'C50 H42 O2'
_chemical_formula_sum            'C50 H42 O2'
_chemical_formula_weight         674.83
_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             2023-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.3650(10)
_cell_angle_beta                 102.2750(10)
_cell_angle_gamma                93.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.53810(10)
_cell_length_b                   11.07600(10)
_cell_length_c                   18.5558(2)
_cell_measurement_reflns_used    36629
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.7450
_cell_measurement_theta_min      4.0280
_cell_volume                     1890.41(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 108.00   0.50    0.15    --  107.51-125.00 150.00  128
  2  ω     82.00 107.00   0.50    0.15    --  107.51-102.00  74.29   50
  3  ω     37.00  90.00   0.50    0.15    --  107.51 -99.00  60.00  106
  4  ω     37.00  65.00   0.50    0.15    --  107.51 -99.00   0.00   56
  5  ω     74.00  99.00   0.50    0.15    --  107.51 -99.00   0.00   50
  6  ω     44.00 110.00   0.50    0.15    --  107.51-125.00-150.00  132
  7  ω     49.00  96.00   0.50    0.15    --  107.51 -99.00-150.00   94
  8  ω     37.00  99.00   0.50    0.15    --  107.51 -99.00-120.00  124
  9  ω     54.00 104.00   0.50    0.15    --  107.51 -99.00 -90.00  100
 10  ω     44.00 104.00   0.50    0.15    --  107.51 -93.00 -49.00  120
 11  ω     37.00  96.00   0.50    0.15    --  107.51 -99.00 150.00  118
 12  ω     13.00  77.00   0.50    0.05    --   47.80 -93.00 -49.00  128
 13  ω     -5.00  40.00   0.50    0.05    --   47.80 -38.00   0.00   90
 14  ω     37.00  66.00   0.50    0.15    --  107.51 -57.00   0.00   58
 15  ω     40.00  65.00   0.50    0.15    --  107.51 -57.00 -30.00   50
 16  ω     35.00  61.00   0.50    0.15    --  107.51 -57.00 -60.00   52
 17  ω     37.00  65.00   0.50    0.15    --  107.51 -57.00-120.00   56
 18  ω     37.00  65.00   0.50    0.15    --  107.51 -57.00 -90.00   56
 19  ω     35.00  66.00   0.50    0.15    --  107.51 -57.00 150.00   62
 20  ω    132.00 157.00   0.50    0.15    --  107.51  93.00  62.00   50
 21  ω     28.00  54.00   0.50    0.05    --   50.00  77.00 -88.84   52
 22  ω     43.00  77.00   0.50    0.05    --   66.00  77.00 -68.05   68
 23  ω     57.00  82.00   0.50    0.05    --   50.00  77.00 -88.84   50
 24  ω    102.00 139.00   0.50    0.05    --   66.00  77.00 -68.05   74
 25  ω     97.00 124.00   0.50    0.05    --   58.00  77.00 -30.38   54
 26  ω     47.00  73.00   0.50    0.05    --   70.00  77.00  10.54   52
 27  ω      3.00  28.00   0.50    0.05    --   26.00  78.00  29.17   50
 28  ω     37.00  78.00   0.50    0.05    --   58.00  76.00  74.15   82
 29  ω     84.00 110.00   0.50    0.05    --   70.00  77.00  10.54   52
 30  ω     48.00  74.00   0.50    0.05    --   70.00  76.00  44.69   52
 31  ω     43.00  70.00   0.50    0.05    --   66.00  77.00  -7.76   54
 32  ω     35.00  74.00   0.50    0.05    --   58.00  77.00 -30.38   78
 33  ω     48.00  74.00   0.50    0.05    --   70.00  75.00-106.72   52
 34  ω     49.00  75.00   0.50    0.05    --   70.00  75.00-133.28   52
 35  ω     32.00  58.00   0.50    0.05    --   54.00  75.00-149.45   52
 36  ω     47.00  73.00   0.50    0.05    --   70.00  77.00-165.50   52
 37  ω    103.00 129.00   0.50    0.05    --   70.00  75.00-106.72   52
 38  ω    139.00 168.00   0.50    0.15    --   98.00  75.00 -77.27   58
 39  ω     78.00 126.00   0.50    0.15    --   98.00  75.00 -77.27   96
 40  ω     37.00  63.00   0.50    0.05    --   58.00  74.00 -76.04   52
 41  ω     37.00  64.00   0.50    0.05    --   58.00  72.00  70.13   54
 42  ω     43.00  70.00   0.50    0.05    --   62.00  72.00 100.57   54
 43  ω     12.00  40.00   0.50    0.05    --   38.00  86.00 154.57   56
 44  ω     17.00  42.00   0.50    0.05    --   46.00  90.00  63.84   50
 45  ω    -13.00  18.00   0.50    0.05    --   18.00  96.00 149.51   62
 46  ω     14.00  39.00   0.50    0.05    --   42.00  88.00 -32.64   50
 47  ω      7.00  32.00   0.50    0.05    --   34.00  86.00-111.14   50
 48  ω    -19.00  15.00   0.50    0.05    --   14.00 101.00 -67.75   68
 49  ω    -61.00 -22.00   0.50    0.05    --  -47.80  93.00  62.00   78
 50  ω    -78.00 -33.00   0.50    0.15    --  -91.75  93.00  62.00   90
 51  ω    -15.00  20.00   0.50    0.05    --  -47.80  93.00  62.00   70
 52  ω    -65.00 -23.00   0.50    0.15    --  -91.75  57.00 120.00   84
 53  ω   -158.00 -79.00   0.50    0.15    --  -91.75 -60.00 -11.15  158
 54  ω    -95.00 -69.00   0.50    0.15    --  -91.75 -77.00 -60.00   52
 55  ω   -154.00 -72.00   0.50    0.15    --  -91.75 -77.00 -90.00  164
 56  ω   -142.00 -69.00   0.50    0.15    --  -91.75 -77.00-120.00  146
 57  ω   -162.00-100.00   0.50    0.15    --  -91.75 -77.00 -60.00  124
 58  ω   -163.00-135.00   0.50    0.15    --  -91.75 -76.00 113.77   56
 59  ω   -129.00 -69.00   0.50    0.15    --  -91.75 -76.00 113.77  120
 60  ω    -81.00 -56.00   0.50    0.15    --  -78.00 -75.00 137.63   50
 61  ω    -97.00 -71.00   0.50    0.15    --  -91.75 -77.00 150.00   52
 62  ω    -77.00 -51.00   0.50    0.15    --  -74.00 -76.00  89.19   52
 63  ω    -86.00 -60.00   0.50    0.15    --  -82.00 -75.00  82.61   52
 64  ω   -104.00 -69.00   0.50    0.15    --  -91.75 -76.00 -42.98   70
 65  ω   -140.00 -70.00   0.50    0.15    --  -91.75 -75.00 -52.88  140
 66  ω   -130.00-104.00   0.50    0.15    --  -86.00 -75.00 -94.46   52
 67  ω    -89.00 -64.00   0.50    0.15    --  -86.00 -75.00-159.49   50
 68  ω   -163.00 -71.00   0.50    0.15    --  -91.75 -75.00-160.23  184
 69  ω    -81.00 -56.00   0.50    0.15    --  -78.00 -75.00-119.56   50
 70  ω    -89.00 -64.00   0.50    0.15    --  -86.00 -75.00 -94.46   50
 71  ω   -117.00 -70.00   0.50    0.15    --  -91.75 -75.00 -12.22   94
 72  ω   -161.00-135.00   0.50    0.15    --  -91.75 -75.00 -12.22   52
 73  ω   -142.00-116.00   0.50    0.15    --  -78.00 -75.00 137.63   52
 74  ω   -159.00-108.00   0.50    0.15    --  -86.00 -74.00 119.96  102
 75  ω   -104.00 -64.00   0.50    0.15    --  -86.00 -74.00 119.96   80
 76  ω    -66.00 -41.00   0.50    0.05    --  -62.00 -74.00 145.38   50
 77  ω   -163.00 -70.00   0.50    0.15    --  -91.75 -74.00  92.55  186
 78  ω   -147.00-121.00   0.50    0.15    --  -86.00 -74.00  17.42   52
 79  ω   -110.00 -64.00   0.50    0.15    --  -86.00 -74.00  58.89   92
 80  ω    -72.00 -41.00   0.50    0.05    --  -62.00 -73.00 104.99   62
 81  ω    -95.00 -64.00   0.50    0.15    --  -86.00 -74.00  17.42   62
 82  ω    -83.00 -53.00   0.50    0.15    --  -74.00 -73.00  56.00   60
 83  ω    -84.00 -57.00   0.50    0.15    --  -78.00 -73.00 -83.50   54
 84  ω    -79.00 -53.00   0.50    0.15    --  -74.00 -73.00-114.32   52
 85  ω   -106.00 -73.00   0.50    0.15    --  -91.75 -73.00-131.92   66
 86  ω   -150.00-115.00   0.50    0.15    --  -91.75 -73.00-131.92   70
 87  ω   -142.00-116.00   0.50    0.15    --  -82.00 -72.00-158.73   52
 88  ω    -87.00 -61.00   0.50    0.15    --  -82.00 -72.00-158.73   52
 89  ω    -83.00 -57.00   0.50    0.15    --  -78.00 -72.00 -61.24   52
 90  ω   -152.00 -71.00   0.50    0.15    --  -91.75 -71.00  36.65  162
 91  ω   -142.00 -73.00   0.50    0.15    --  -91.75 -71.00 162.75  138
 92  ω    -88.00 -57.00   0.50    0.15    --  -78.00 -72.00 149.38   62
 93  ω   -163.00 -72.00   0.50    0.15    --  -91.75 -69.00 145.21  182
 94  ω   -162.00 -73.00   0.50    0.15    --  -90.00 -67.00  46.99  178
 95  ω    -73.00 -47.00   0.50    0.05    --  -66.00 -70.00  89.56   52
 96  ω   -144.00-118.00   0.50    0.15    --  -82.00 -67.00 -13.75   52
 97  ω   -143.00-110.00   0.50    0.15    --  -82.00 -67.00-104.26   66
 98  ω   -104.00 -63.00   0.50    0.15    --  -82.00 -67.00-104.26   82
 99  ω    -94.00 -60.00   0.50    0.15    --  -78.00 -66.00 -48.68   68
100  ω    -89.00 -63.00   0.50    0.15    --  -82.00 -67.00 -13.75   52
101  ω    -99.00 -74.00   0.50    0.15    --  -91.75 -65.00  57.16   50
102  ω   -156.00-115.00   0.50    0.15    --  -91.75 -65.00  57.16   82
103  ω   -162.00-117.00   0.50    0.15    --  -91.75 -64.00 176.44   90
104  ω   -100.00 -75.00   0.50    0.15    --  -91.75 -64.00 176.44   50
105  ω   -120.00 -40.00   0.50    0.05    --  -47.80 -19.00  60.00  160
106  ω    -68.00 -25.00   0.50    0.05    --  -47.80 -77.00 120.00   86
107  ω    -74.00 -25.00   0.50    0.05    --  -47.80 -77.00 -30.00   98
108  ω    -66.00 -26.00   0.50    0.05    --  -47.80 -77.00 -90.00   80
109  ω    -64.00 -25.00   0.50    0.05    --  -47.80 -77.00-180.00   78
110  ω   -118.00 -74.00   0.50    0.05    --  -47.80 -77.00 -90.00   88
111  ω   -147.00-122.00   0.50    0.15    --  -91.75 -93.00 -49.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0291787000
_diffrn_orient_matrix_UB_12      -0.0019756000
_diffrn_orient_matrix_UB_13      -0.0786527000
_diffrn_orient_matrix_UB_21      -0.0774863000
_diffrn_orient_matrix_UB_22      0.1165733000
_diffrn_orient_matrix_UB_23      -0.0087958000
_diffrn_orient_matrix_UB_31      0.1440004000
_diffrn_orient_matrix_UB_32      0.0791806000
_diffrn_orient_matrix_UB_33      0.0333733000
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.186
_diffrn_reflns_theta_min         2.463
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
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    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0380
_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)+(0.0514P)²+0.4560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6749
_reflns_number_total             7493
_reflns_threshold_expression     'I > 2σ(I)'
_publcif_datablock.id            {68db14d6-b355-456a-9492-69366699ba75}
_cod_data_source_file            d4ce00495g2.cif
_cod_data_source_block           230317_helicenepre_syn_01_autored
_cod_database_code               7248908
_shelx_shelxl_version_number     2018/3
_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   0.976
_shelx_estimated_absorpt_t_min   0.803
_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 Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C27(H27A,H27B), C26(H26A,H26B), C51(H51A,H51B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C40(H40), C21(H21), C5(H5), C41(H41), C24(H24), C19(H19), C23(H23),
 C8(H8), C20(H20), C49(H49), C45(H45), C48(H48), C10(H10), C12(H12), C46(H46),
 C13(H13), C33(H33), C32(H32), C9(H9), C30(H30), C29(H29)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C52(H52A,H52B,H52C)
;
_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.463
_publcif_funding_html
;
;
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
O2 O 0.57013(8) 0.86662(7) 0.39738(4) 0.02419(17) Uani 1 1 d . . . . .
O1 O 0.56998(9) 0.56979(8) 0.20321(4) 0.02929(19) Uani 1 1 d . . . . .
C39 C 0.27727(10) 0.52663(9) 0.50354(6) 0.0171(2) Uani 1 1 d . . . . .
C38 C 0.20519(10) 0.54331(9) 0.43133(6) 0.0162(2) Uani 1 1 d . . . . .
C17 C 0.21163(10) 0.76721(9) 0.41901(5) 0.0163(2) Uani 1 1 d . . . . .
C36 C 0.28220(11) 0.35116(9) 0.38201(6) 0.0175(2) Uani 1 1 d . . . . .
C18 C 0.13025(11) 0.65717(9) 0.42457(5) 0.0166(2) Uani 1 1 d . . . . .
C37 C 0.20913(10) 0.45680(9) 0.37012(6) 0.0167(2) Uani 1 1 d . . . . .
C16 C 0.35555(11) 0.76897(9) 0.41108(5) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.399706 0.694690 0.408473 0.021 Uiso 1 1 calc R U . . .
C22 C 0.14619(11) 0.87910(9) 0.42216(5) 0.0182(2) Uani 1 1 d . . . . .
C40 C 0.35127(11) 0.42322(9) 0.51395(6) 0.0187(2) Uani 1 1 d . . . . .
H40 H 0.400427 0.412780 0.562602 0.022 Uiso 1 1 calc R U . . .
C44 C 0.24786(11) 0.77657(9) 0.67907(6) 0.0198(2) Uani 1 1 d . . . . .
C7 C 0.13102(11) 0.46632(9) 0.29247(6) 0.0184(2) Uani 1 1 d . . . . .
C15 C 0.43281(11) 0.87586(9) 0.40706(6) 0.0184(2) Uani 1 1 d . . . . .
C42 C 0.27342(11) 0.61491(9) 0.56646(6) 0.0188(2) Uani 1 1 d . . . . .
C6 C 0.20686(11) 0.48643(9) 0.23562(6) 0.0194(2) Uani 1 1 d . . . . .
C35 C 0.27773(11) 0.25757(9) 0.32057(6) 0.0196(2) Uani 1 1 d . . . . .
C21 C 0.00079(11) 0.87754(9) 0.42870(6) 0.0219(2) Uani 1 1 d . . . . .
H21 H -0.043887 0.951609 0.430316 0.026 Uiso 1 1 calc R U . . .
C5 C 0.35859(11) 0.51659(9) 0.25105(6) 0.0206(2) Uani 1 1 d . . . . .
H5 H 0.413612 0.523046 0.300731 0.025 Uiso 1 1 calc R U . . .
C41 C 0.35324(11) 0.33634(9) 0.45397(6) 0.0188(2) Uani 1 1 d . . . . .
H41 H 0.403130 0.266062 0.461571 0.023 Uiso 1 1 calc R U . . .
C24 C 0.37032(12) 0.98774(9) 0.41272(6) 0.0210(2) Uani 1 1 d . . . . .
H24 H 0.425134 1.062204 0.411782 0.025 Uiso 1 1 calc R U . . .
C43 C 0.26595(11) 0.68841(9) 0.61893(6) 0.0200(2) Uani 1 1 d . . . . .
C34 C 0.26739(11) 0.17765(9) 0.26881(6) 0.0217(2) Uani 1 1 d . . . . .
C11 C 0.12594(12) 0.47588(9) 0.16067(6) 0.0232(2) Uani 1 1 d . . . . .
C19 C -0.00999(11) 0.66003(9) 0.43138(6) 0.0210(2) Uani 1 1 d . . . . .
H19 H -0.063655 0.586587 0.435250 0.025 Uiso 1 1 calc R U . . .
C23 C 0.23020(11) 0.98810(9) 0.41957(6) 0.0208(2) Uani 1 1 d . . . . .
H23 H 0.188350 1.063464 0.422651 0.025 Uiso 1 1 calc R U . . .
C8 C -0.01680(12) 0.44477(9) 0.27456(6) 0.0229(2) Uani 1 1 d . . . . .
H8 H -0.066655 0.435444 0.313020 0.027 Uiso 1 1 calc R U . . .
C20 C -0.07597(11) 0.77075(10) 0.43272(6) 0.0236(2) Uani 1 1 d . . . . .
H20 H -0.173789 0.770803 0.436426 0.028 Uiso 1 1 calc R U . . .
C4 C 0.42624(12) 0.53648(10) 0.19458(6) 0.0236(2) Uani 1 1 d . . . . .
C49 C 0.35610(12) 0.80852(10) 0.74395(6) 0.0234(2) Uani 1 1 d . . . . .
H49 H 0.443431 0.770696 0.749215 0.028 Uiso 1 1 calc R U . . .
C45 C 0.11884(12) 0.83203(10) 0.67290(6) 0.0229(2) Uani 1 1 d . . . . .
H45 H 0.044381 0.810984 0.629106 0.027 Uiso 1 1 calc R U . . .
C47 C 0.20773(13) 0.95065(10) 0.79517(6) 0.0250(2) Uani 1 1 d . . . . .
C31 C 0.25666(12) 0.08564(10) 0.20561(6) 0.0230(2) Uani 1 1 d . . . . .
C48 C 0.33593(13) 0.89550(10) 0.80067(6) 0.0256(2) Uani 1 1 d . . . . .
H48 H 0.410936 0.917924 0.844117 0.031 Uiso 1 1 calc R U . . .
C10 C -0.02530(13) 0.44918(11) 0.14475(6) 0.0283(2) Uani 1 1 d . . . . .
H10 H -0.078636 0.440123 0.094603 0.034 Uiso 1 1 calc R U . . .
C12 C 0.20136(13) 0.49346(10) 0.10384(6) 0.0279(2) Uani 1 1 d . . . . .
H12 H 0.149111 0.484375 0.053492 0.033 Uiso 1 1 calc R U . . .
C46 C 0.09975(12) 0.91735(10) 0.73046(6) 0.0251(2) Uani 1 1 d . . . . .
H46 H 0.011622 0.953876 0.725857 0.030 Uiso 1 1 calc R U . . .
C13 C 0.34627(13) 0.52290(10) 0.11987(6) 0.0276(2) Uani 1 1 d . . . . .
H13 H 0.394104 0.534425 0.080926 0.033 Uiso 1 1 calc R U . . .
C14 C 0.63955(12) 0.97015(11) 0.37542(7) 0.0280(2) Uani 1 1 d . . . . .
H14A H 0.573433 0.998318 0.334307 0.042 Uiso 1 1 calc R U . . .
H14B H 0.726388 0.946827 0.359102 0.042 Uiso 1 1 calc R U . . .
H14C H 0.666327 1.036165 0.417822 0.042 Uiso 1 1 calc R U . . .
C33 C 0.26056(14) -0.12440(10) 0.15243(6) 0.0295(3) Uani 1 1 d . . . . .
H33 H 0.267585 -0.207611 0.159006 0.035 Uiso 1 1 calc R U . . .
C32 C 0.26612(13) -0.03747(10) 0.21382(6) 0.0273(2) Uani 1 1 d . . . . .
H32 H 0.276436 -0.061562 0.261855 0.033 Uiso 1 1 calc R U . . .
C3 C 0.65350(12) 0.60141(11) 0.27769(7) 0.0295(3) Uani 1 1 d . . . . .
H3A H 0.752184 0.630873 0.276614 0.044 Uiso 1 1 calc R U . . .
H3B H 0.655256 0.529176 0.303211 0.044 Uiso 1 1 calc R U . . .
H3C H 0.610419 0.665908 0.304376 0.044 Uiso 1 1 calc R U . . .
C28 C 0.24488(13) -0.09242(11) 0.08131(6) 0.0289(3) Uani 1 1 d . . . . .
C9 C -0.09601(12) 0.43619(11) 0.20054(7) 0.0285(2) Uani 1 1 d . . . . .
H9 H -0.198156 0.421436 0.189409 0.034 Uiso 1 1 calc R U . . .
C50 C 0.18701(15) 1.04626(11) 0.85653(7) 0.0325(3) Uani 1 1 d . . . . .
H50A H 0.257967 1.039611 0.902927 0.039 Uiso 1 1 calc R U . . .
H50B H 0.089433 1.029772 0.865665 0.039 Uiso 1 1 calc R U . . .
C27 C 0.25234(15) -0.18683(11) 0.01617(7) 0.0328(3) Uani 1 1 d . . . . .
H27A H 0.199009 -0.162009 -0.030603 0.039 Uiso 1 1 calc R U . . .
H27B H 0.205547 -0.266530 0.021891 0.039 Uiso 1 1 calc R U . . .
C30 C 0.23735(16) 0.11806(11) 0.13436(7) 0.0360(3) Uani 1 1 d . . . . .
H30 H 0.228316 0.200931 0.127471 0.043 Uiso 1 1 calc R U . . .
C26 C 0.40838(15) -0.20091(12) 0.01115(7) 0.0371(3) Uani 1 1 d . . . . .
H26A H 0.452993 -0.122054 0.002783 0.044 Uiso 1 1 calc R U . . .
H26B H 0.462686 -0.220385 0.059269 0.044 Uiso 1 1 calc R U . . .
C25 C 0.42143(16) -0.30067(12) -0.05122(7) 0.0386(3) Uani 1 1 d . . . . .
H25A H 0.368110 -0.281925 -0.099087 0.058 Uiso 1 1 calc R U . . .
H25B H 0.381337 -0.379699 -0.042132 0.058 Uiso 1 1 calc R U . . .
H25C H 0.523245 -0.304448 -0.052494 0.058 Uiso 1 1 calc R U . . .
C29 C 0.23128(17) 0.02951(12) 0.07341(7) 0.0398(3) Uani 1 1 d . . . . .
H29 H 0.217475 0.052844 0.025077 0.048 Uiso 1 1 calc R U . . .
C51 C 0.20438(18) 1.17647(12) 0.83863(7) 0.0425(3) Uani 1 1 d . . . . .
H51A H 0.301248 1.192926 0.828608 0.051 Uiso 1 1 calc R U . . .
H51B H 0.131892 1.184189 0.792996 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1860(2) 1.27103(14) 0.90246(9) 0.0587(5) Uani 1 1 d . . . . .
H52A H 0.202129 1.353398 0.889931 0.088 Uiso 1 1 calc R U . . .
H52B H 0.255890 1.262207 0.948049 0.088 Uiso 1 1 calc R U . . .
H52C H 0.088004 1.258254 0.910399 0.088 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.0942
0 -2 1 0.0715
-2 0 -1 0.1849
2 0 1 0.1615
0 0 -1 0.0254
0 0 1 0.0196
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
C15 O2 C14 116.85(8) . . ?
C4 O1 C3 117.09(8) . . ?
C38 C39 C42 120.04(9) . . ?
C40 C39 C38 120.12(9) . . ?
C40 C39 C42 119.84(9) . . ?
C39 C38 C18 116.97(9) . . ?
C37 C38 C39 119.80(9) . . ?
C37 C38 C18 123.21(9) . . ?
C16 C17 C18 122.01(9) . . ?
C16 C17 C22 118.85(9) . . ?
C22 C17 C18 119.14(9) . . ?
C37 C36 C35 119.71(9) . . ?
C41 C36 C37 120.12(9) . . ?
C41 C36 C35 120.12(9) . . ?
C17 C18 C38 118.79(8) . . ?
C19 C18 C38 121.08(9) . . ?
C19 C18 C17 119.78(9) . . ?
C38 C37 C36 119.22(9) . . ?
C38 C37 C7 122.67(9) . . ?
C36 C37 C7 117.98(9) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.19(9) . . ?
C15 C16 H16 119.4 . . ?
C21 C22 C17 119.11(9) . . ?
C23 C22 C17 118.40(9) . . ?
C23 C22 C21 122.48(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.36(9) . . ?
C41 C40 H40 119.8 . . ?
C49 C44 C43 121.42(10) . . ?
C49 C44 C45 119.14(10) . . ?
C45 C44 C43 119.44(10) . . ?
C6 C7 C37 121.58(9) . . ?
C8 C7 C37 118.42(9) . . ?
C8 C7 C6 119.77(9) . . ?
O2 C15 C16 116.34(9) . . ?
O2 C15 C24 123.39(9) . . ?
C16 C15 C24 120.27(9) . . ?
C43 C42 C39 178.12(11) . . ?
C5 C6 C7 122.66(9) . . ?
C5 C6 C11 119.12(9) . . ?
C11 C6 C7 118.22(10) . . ?
C34 C35 C36 177.00(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.79(9) . . ?
C20 C21 H21 119.6 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.45(10) . . ?
C4 C5 H5 119.8 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.34(9) . . ?
C40 C41 H41 119.8 . . ?
C15 C24 H24 120.2 . . ?
C23 C24 C15 119.55(9) . . ?
C23 C24 H24 120.2 . . ?
C42 C43 C44 176.39(11) . . ?
C35 C34 C31 177.93(11) . . ?
C10 C11 C6 119.77(10) . . ?
C10 C11 C12 121.88(10) . . ?
C12 C11 C6 118.35(10) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.03(9) . . ?
C20 C19 H19 119.5 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.67(9) . . ?
C24 C23 H23 119.2 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.52(10) . . ?
C9 C8 H8 119.2 . . ?
C21 C20 C19 120.13(10) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O1 C4 C5 125.49(10) . . ?
O1 C4 C13 114.14(9) . . ?
C5 C4 C13 120.37(10) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 119.95(10) . . ?
C48 C49 H49 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.14(10) . . ?
C46 C45 H45 119.9 . . ?
C48 C47 C46 118.34(10) . . ?
C48 C47 C50 121.10(11) . . ?
C46 C47 C50 120.54(10) . . ?
C32 C31 C34 121.24(10) . . ?
C30 C31 C34 120.08(10) . . ?
C30 C31 C32 118.68(10) . . ?
C49 C48 C47 121.29(10) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.88(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.55(10) . . ?
C13 C12 H12 119.2 . . ?
C45 C46 C47 121.13(10) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C4 C13 H13 119.9 . . ?
C12 C13 C4 120.10(10) . . ?
C12 C13 H13 119.9 . . ?
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 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C28 121.31(10) . . ?
C28 C33 H33 119.3 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.40(10) . . ?
C33 C32 H32 119.8 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C28 C27 120.36(10) . . ?
C29 C28 C33 117.86(10) . . ?
C29 C28 C27 121.67(11) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.71(11) . . ?
C10 C9 H9 120.1 . . ?
C47 C50 H50A 109.0 . . ?
C47 C50 H50B 109.0 . . ?
C47 C50 C51 113.14(10) . . ?
H50A C50 H50B 107.8 . . ?
C51 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C28 C27 C26 111.23(10) . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.08(11) . . ?
C29 C30 H30 120.0 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 C27 113.02(11) . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.63(11) . . ?
C30 C29 H29 119.2 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C50 111.81(12) . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O2 C15 1.3682(12) . ?
O2 C14 1.4317(13) . ?
O1 C4 1.3652(14) . ?
O1 C3 1.4271(14) . ?
C39 C38 1.4112(14) . ?
C39 C40 1.3988(14) . ?
C39 C42 1.4321(14) . ?
C38 C18 1.4976(13) . ?
C38 C37 1.3976(14) . ?
C17 C18 1.4266(14) . ?
C17 C16 1.4105(14) . ?
C17 C22 1.4253(13) . ?
C36 C37 1.4198(14) . ?
C36 C35 1.4305(14) . ?
C36 C41 1.3983(14) . ?
C18 C19 1.3722(14) . ?
C37 C7 1.4952(14) . ?
C16 H16 0.9500 . ?
C16 C15 1.3700(14) . ?
C22 C21 1.4168(14) . ?
C22 C23 1.4145(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.3791(14) . ?
C44 C43 1.4333(14) . ?
C44 C49 1.3974(15) . ?
C44 C45 1.4023(15) . ?
C7 C6 1.4314(14) . ?
C7 C8 1.3746(15) . ?
C15 C24 1.4128(14) . ?
C42 C43 1.2042(15) . ?
C6 C5 1.4217(15) . ?
C6 C11 1.4257(15) . ?
C35 C34 1.2023(15) . ?
C21 H21 0.9500 . ?
C21 C20 1.3667(15) . ?
C5 H5 0.9500 . ?
C5 C4 1.3748(15) . ?
C41 H41 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.3694(15) . ?
C34 C31 1.4328(14) . ?
C11 C10 1.4121(16) . ?
C11 C12 1.4224(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.4159(14) . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.4077(16) . ?
C20 H20 0.9500 . ?
C4 C13 1.4170(16) . ?
C49 H49 0.9500 . ?
C49 C48 1.3872(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.3836(15) . ?
C47 C48 1.3942(16) . ?
C47 C46 1.3953(17) . ?
C47 C50 1.5074(15) . ?
C31 C32 1.3982(15) . ?
C31 C30 1.3921(16) . ?
C48 H48 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.3672(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3579(18) . ?
C46 H46 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.3834(15) . ?
C33 C28 1.3902(17) . ?
C32 H32 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C28 C27 1.5107(15) . ?
C28 C29 1.3888(17) . ?
C9 H9 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5267(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.5281(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.3872(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.5257(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 H29 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5253(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
O2 H3C 1_555 1_555 2.755 yes
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
O2 C15 C24 C23 177.57(9) . . . . ?
O1 C4 C13 C12 -178.10(10) . . . . ?
C39 C38 C18 C17 84.72(11) . . . . ?
C39 C38 C18 C19 -88.50(12) . . . . ?
C39 C38 C37 C36 1.96(14) . . . . ?
C39 C38 C37 C7 177.79(9) . . . . ?
C39 C40 C41 C36 0.49(15) . . . . ?
C38 C39 C40 C41 -0.62(15) . . . . ?
C38 C18 C19 C20 173.39(10) . . . . ?
C38 C37 C7 C6 113.81(11) . . . . ?
C38 C37 C7 C8 -71.74(13) . . . . ?
C17 C18 C19 C20 0.23(15) . . . . ?
C17 C16 C15 O2 -178.30(9) . . . . ?
C17 C16 C15 C24 1.61(15) . . . . ?
C17 C22 C21 C20 0.65(16) . . . . ?
C17 C22 C23 C24 1.27(15) . . . . ?
C36 C37 C7 C6 -70.31(12) . . . . ?
C36 C37 C7 C8 104.13(11) . . . . ?
C18 C38 C37 C36 -179.64(9) . . . . ?
C18 C38 C37 C7 -3.81(14) . . . . ?
C18 C17 C16 C15 -178.91(9) . . . . ?
C18 C17 C22 C21 -1.70(14) . . . . ?
C18 C17 C22 C23 177.51(9) . . . . ?
C18 C19 C20 C21 -1.31(17) . . . . ?
C37 C38 C18 C17 -93.71(12) . . . . ?
C37 C38 C18 C19 93.07(12) . . . . ?
C37 C36 C41 C40 0.88(15) . . . . ?
C37 C7 C6 C5 -9.58(14) . . . . ?
C37 C7 C6 C11 170.59(9) . . . . ?
C37 C7 C8 C9 -171.52(9) . . . . ?
C16 C17 C18 C38 7.42(14) . . . . ?
C16 C17 C18 C19 -179.27(9) . . . . ?
C16 C17 C22 C21 178.81(9) . . . . ?
C16 C17 C22 C23 -1.98(14) . . . . ?
C16 C15 C24 C23 -2.34(15) . . . . ?
C22 C17 C18 C38 -172.05(9) . . . . ?
C22 C17 C18 C19 1.26(14) . . . . ?
C22 C17 C16 C15 0.57(15) . . . . ?
C22 C21 C20 C19 0.84(17) . . . . ?
C40 C39 C38 C18 -179.13(9) . . . . ?
C40 C39 C38 C37 -0.63(14) . . . . ?
C44 C49 C48 C47 1.36(16) . . . . ?
C44 C45 C46 C47 0.49(16) . . . . ?
C7 C6 C5 C4 -179.22(9) . . . . ?
C7 C6 C11 C10 1.51(14) . . . . ?
C7 C6 C11 C12 -178.79(9) . . . . ?
C7 C8 C9 C10 0.15(17) . . . . ?
C15 C24 C23 C22 0.87(16) . . . . ?
C42 C39 C38 C18 1.59(13) . . . . ?
C42 C39 C38 C37 -179.92(9) . . . . ?
C42 C39 C40 C41 178.67(9) . . . . ?
C6 C7 C8 C9 3.02(15) . . . . ?
C6 C5 C4 O1 177.70(9) . . . . ?
C6 C5 C4 C13 -2.25(15) . . . . ?
C6 C11 C10 C9 1.62(16) . . . . ?
C6 C11 C12 C13 -1.80(16) . . . . ?
C35 C36 C37 C38 175.28(9) . . . . ?
C35 C36 C37 C7 -0.74(14) . . . . ?
C35 C36 C41 C40 -176.50(9) . . . . ?
C21 C22 C23 C24 -179.55(10) . . . . ?
C5 C6 C11 C10 -178.32(9) . . . . ?
C5 C6 C11 C12 1.37(14) . . . . ?
C5 C4 C13 C12 1.85(16) . . . . ?
C41 C36 C37 C38 -2.10(14) . . . . ?
C41 C36 C37 C7 -178.12(9) . . . . ?
C43 C44 C49 C48 179.07(10) . . . . ?
C43 C44 C45 C46 -179.97(9) . . . . ?
C34 C31 C32 C33 -177.74(11) . . . . ?
C34 C31 C30 C29 178.07(12) . . . . ?
C11 C6 C5 C4 0.62(15) . . . . ?
C11 C10 C9 C8 -2.50(17) . . . . ?
C11 C12 C13 C4 0.21(17) . . . . ?
C23 C22 C21 C20 -178.52(10) . . . . ?
C8 C7 C6 C5 176.05(9) . . . . ?
C8 C7 C6 C11 -3.79(14) . . . . ?
C49 C44 C45 C46 0.10(15) . . . . ?
C45 C44 C49 C48 -1.01(15) . . . . ?
C47 C50 C51 C52 -178.78(13) . . . . ?
C31 C30 C29 C28 -0.4(2) . . . . ?
C48 C47 C46 C45 -0.17(16) . . . . ?
C48 C47 C50 C51 102.26(14) . . . . ?
C10 C11 C12 C13 177.90(11) . . . . ?
C12 C11 C10 C9 -178.07(11) . . . . ?
C46 C47 C48 C49 -0.76(16) . . . . ?
C46 C47 C50 C51 -76.18(15) . . . . ?
C14 O2 C15 C16 165.51(9) . . . . ?
C14 O2 C15 C24 -14.39(14) . . . . ?
C33 C28 C27 C26 -83.65(15) . . . . ?
C33 C28 C29 C30 1.9(2) . . . . ?
C32 C31 C30 C29 -1.5(2) . . . . ?
C32 C33 C28 C27 174.55(12) . . . . ?
C32 C33 C28 C29 -1.59(19) . . . . ?
C3 O1 C4 C5 -8.32(15) . . . . ?
C3 O1 C4 C13 171.63(9) . . . . ?
C28 C33 C32 C31 -0.29(19) . . . . ?
C28 C27 C26 C25 176.69(11) . . . . ?
C50 C47 C48 C49 -179.23(10) . . . . ?
C50 C47 C46 C45 178.31(10) . . . . ?
C27 C28 C29 C30 -174.16(13) . . . . ?
C30 C31 C32 C33 1.86(18) . . . . ?
C29 C28 C27 C26 92.34(15) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0017 1.9984 -0.9946 0.0742 0.2418 0.1248
0.0017 -1.9984 0.9946 -0.0742 -0.2418 -0.1248
-1.9988 0.0011 -0.9942 0.0199 0.1638 -0.3209
1.9988 -0.0011 0.9942 -0.0199 -0.1638 0.3209
-0.0006 0.0008 -0.9992 0.0786 0.0089 -0.0334
0.0006 -0.0008 0.9992 -0.0786 -0.0089 0.0334
