data_exp_2729_autored
_audit_creation_date               2022-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H33, C9 H12'
_chemical_formula_sum              'C57 H45'
_chemical_formula_weight           729.93
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             88
_space_group_name_H-M_alt          'I 41/a'
_space_group_name_Hall             '-I 4ad'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+3/4, x+1/4, z+1/4'
 'y+3/4, -x+3/4, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+5/4, x+3/4, z+3/4'
 'y+5/4, -x+5/4, z+5/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-3/4, -x-1/4, -z-1/4'
 '-y-3/4, x-3/4, -z-3/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y-1/4, -x+1/4, -z+1/4'
 '-y-1/4, x-1/4, -z-1/4'

_cell_length_a                     26.02330(10)
_cell_length_b                     26.02330(10)
_cell_length_c                     25.5307(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       17289.70(19)
_cell_formula_units_Z              16
_cell_measurement_reflns_used      48533
_cell_measurement_temperature      172.99(10)
_cell_measurement_theta_max        74.2070
_cell_measurement_theta_min        3.3750
_shelx_estimated_absorpt_T_max     0.894
_shelx_estimated_absorpt_T_min     0.843
_exptl_absorpt_coefficient_mu      0.477
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.51260
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light blue'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      blue
_exptl_crystal_density_diffrn      1.122
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               6192
_exptl_crystal_size_max            0.37
_exptl_crystal_size_mid            0.26
_exptl_crystal_size_min            0.24
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0614
_diffrn_reflns_av_unetI/netI       0.0193
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -31
_diffrn_reflns_limit_l_max         30
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              179430
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.069
_diffrn_reflns_theta_max           67.069
_diffrn_reflns_theta_min           4.175
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        172.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   5.8140
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     57.00  85.00   1.00    5.00    --    0.00  19.00 120.00   28
  2  ω    -29.00  45.00   1.00    5.00    --    0.00  77.00 150.00   74
  3  ω    -19.00  30.00   1.00    5.00    --    0.00  37.00-120.00   49
  4  ω     42.00  88.00   1.00    5.00    --    0.00  77.00   0.00   46
  5  ω    -82.00 -44.00   1.00    5.00    --    0.00 -57.00 -30.00   38
  6  ω    -17.00  40.00   1.00    5.00    --    0.00  37.00 -30.00   57
  7  ω    -88.00 -54.00   1.00    5.00    --    0.00 -37.00 120.00   34
  8  ω     61.00  87.00   1.00    5.00    --    0.00  37.00-120.00   26
  9  ω     53.00  85.00   1.00    5.00    --    0.00  77.00 150.00   32
 10  ω     14.00  61.00   1.00    5.00    --    0.00  77.00-120.00   47
 11  ω    -23.00  54.00   1.00    5.00    --    0.00  19.00 120.00   77
 12  ω    -30.00   2.00   1.00    5.00    --    0.00  77.00-120.00   32
 13  ω    -23.00  20.00   1.00    5.00    --    0.00 -57.00 -30.00   43
 14  ω     47.00  81.00   1.00    5.00    --    0.00  37.00 -30.00   34
 15  ω    -27.00   3.00   1.00    5.00    --    0.00  77.00   0.00   30
 16  ω    -15.00  17.00   1.00    5.00    --    0.00 -37.00 120.00   32
 17  ω     60.00 128.00   1.00    8.00    --   95.80 -82.00 -39.49   68
 18  ω    153.00 180.00   1.00    8.00    --   95.80  77.00 -62.70   27
 19  ω     65.00  90.00   1.00    8.00    --   95.80  78.00  80.01   25
 20  ω     65.00  91.00   1.00    8.00    --   95.80  77.00 -62.70   26
 21  ω     82.00 128.00   1.00    8.00    --   95.80 -82.00  60.00   46
 22  ω     65.00 185.00   1.00    8.00    --   95.80  79.00  99.12  120
 23  ω    107.00 180.00   1.00    8.00    --   95.80  58.00-135.16   73
 24  ω     65.00  90.00   1.00    8.00    --   95.80  77.00  60.00   25
 25  ω     64.00  90.00   1.00    8.00    --   95.80  82.00 120.00   26
 26  ω     64.00  92.00   1.00    8.00    --   95.80  82.00 -90.00   28
 27  ω     62.00 125.00   1.00    8.00    --   95.80 -82.00-120.00   63
 28  ω     66.00  92.00   1.00    8.00    --   95.80  82.00-150.00   26
 29  ω     65.00  90.00   1.00    8.00    --   95.80  77.00 -30.00   25
 30  ω     66.00  91.00   1.00    8.00    --   95.80  74.00-116.65   25
 31  ω      6.00  77.00   1.00    8.00    --   95.80 -82.00  60.00   71
 32  ω     63.00 185.00   1.00    8.00    --   95.80  82.00   0.00  122
 33  ω     63.00 183.00   1.00    8.00    --   95.80  82.00 158.84  120
 34  ω    146.00 172.00   1.00    8.00    --   95.80  77.00  30.00   26
 35  ω     65.00  91.00   1.00    8.00    --   95.80  77.00  30.00   26
 36  ω    130.00 175.00   1.00    8.00    --   95.80  79.00 -19.90   45
 37  ω     71.00  99.00   1.00    8.00    --   95.80  58.00-135.16   28
 38  ω     96.00 127.00   1.00    8.00    --   95.80 -82.00-150.00   31
 39  ω     63.00  89.00   1.00    8.00    --   95.80  82.00  60.00   26
 40  ω     63.00  88.00   1.00    8.00    --   95.80  82.00 150.00   25
 41  ω     72.00  98.00   1.00    8.00    --   95.80  61.00 150.00   26
 42  ω     65.00  90.00   1.00    8.00    --   95.80  77.00-150.00   25
 43  ω     96.00 121.00   1.00    8.00    --   95.80  77.00-150.00   25
 44  ω     63.00  99.00   1.00    8.00    --   95.80  82.00 -60.00   36
 45  ω     77.00 107.00   1.00    8.00    --   95.80  45.00  60.00   30
 46  ω    115.00 185.00   1.00    8.00    --   95.80  45.00  60.00   70
 47  ω     65.00  91.00   1.00    8.00    --   95.80  77.00  90.00   26
 48  ω     63.00  88.00   1.00    8.00    --   95.80  82.00  30.00   25
 49  ω     76.00 101.00   1.00    8.00    --   95.80  45.00 -90.00   25
 50  ω     75.00 101.00   1.00    8.00    --   95.80  45.00 -30.00   26
 51  ω    105.00 164.00   1.00    8.00    --   95.80  45.00 -30.00   59
 52  ω     63.00  88.00   1.00    8.00    --   95.80  82.00-120.00   25
 53  ω     75.00 129.00   1.00    8.00    --   95.80  45.00   0.00   54
 54  ω     65.00  91.00   1.00    8.00    --   95.80  77.00-180.00   26
 55  ω     40.00  87.00   1.00    8.00    --   95.80 -82.00-150.00   47
 56  ω     65.00 101.00   1.00    8.00    --   95.80  77.00 120.00   36
 57  ω     75.00 151.00   1.00    8.00    --   95.80  45.00  90.00   76
 58  ω     65.00  90.00   1.00    8.00    --   95.80  77.00 -90.00   25
 59  ω     64.00  92.00   1.00    8.00    --   95.80  79.00 -19.90   28
 60  ω     71.00 100.00   1.00    8.00    --   95.80  61.00-150.00   29
 61  ω     65.00  90.00   1.00    8.00    --   95.80  77.00   0.00   25
 62  ω      7.00 126.00   1.00    8.00    --   95.80 -82.00   0.00  119
 63  ω     26.00 127.00   1.00    8.00    --   95.80 -82.00 150.00  101
 64  ω     72.00 180.00   1.00    8.00    --   95.80  61.00 -90.00  108
 65  ω     66.00 144.00   1.00    8.00    --   95.80  75.00 150.01   78
 66  ω    140.00 166.00   1.00    8.00    --   95.80  78.00  80.01   26
 67  ω    107.00 185.00   1.00    8.00    --   95.80  74.00-116.65   78
 68  ω     77.00 108.00   1.00    8.00    --   95.80  41.00 -98.44   31
 69  ω     76.00 141.00   1.00    8.00    --   95.80  34.00 155.18   65
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0272019000
_diffrn_orient_matrix_UB_12        -0.0498977000
_diffrn_orient_matrix_UB_13        -0.0168651000
_diffrn_orient_matrix_UB_21        0.0525462000
_diffrn_orient_matrix_UB_22        0.0253742000
_diffrn_orient_matrix_UB_23        0.0100989000
_diffrn_orient_matrix_UB_31        -0.0012574500
_diffrn_orient_matrix_UB_32        -0.0192432500
_diffrn_orient_matrix_UB_33        0.0570710500
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6655
_reflns_number_total               7650
_reflns_odcompleteness_completeness  99.97
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.623
_refine_diff_density_min           -0.474
_refine_diff_density_rms           0.081
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.952
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       572
_refine_ls_number_reflns           7650
_refine_ls_number_restraints       400
_refine_ls_R_factor_all            0.1182
_refine_ls_R_factor_gt             0.1103
_refine_ls_restrained_S_all        0.954
_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)+(0.1478P)²+87.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2886
_refine_ls_wR_factor_ref           0.2946
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C43
 1.52 with sigma of 0.01
 C48A-C45A
 1.52 with sigma of 0.01
 C45-C48
 1.52 with sigma of 0.01
 C41-C46
 1.52 with sigma of 0.01
 C47A-C43A
 1.52 with sigma of 0.01
 C41A-C46A
 1.52 with sigma of 0.01
 C40-C17 \\sim C40A-C17
 with sigma of 0.02
3. Rigid bond restraints
 C51, C50, C49, C54, C53, C56, C55, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C40, C41, C42, C43, C44, C48, C47, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C50, C49, C54, C58, C53, C57, C55, C56
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C44, C43, C42, C41, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C41, C42, C43, C44, C45, C40, C47, C40A, C41A, C42A, C43A, C44A, C45A, C47A,
 C46A, C46, C48, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C49 \\sim C55 \\sim C50 \\sim C51 \\sim C56 \\sim C53 \\sim C54 \\sim C57:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C47 \\sim C46 \\sim
C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C58 \\sim C51 \\sim C50 \\sim C49 \\sim C54 \\sim C53 \\sim C57 \\sim C55 \\sim
C56: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C44 \\sim C45 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C47 \\sim C48 \\sim C40A
\\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim C47A \\sim C48A
\\sim C46A \\sim C46 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Others
 Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(C40)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C20(H20),
 C21(H21), C22(H22), C23(H23), C34(H34), C36(H36), C42(H42), C44(H44), C58(H58),
  C54(H54), C50(H50), C42A(H42A), C44A(H44A)
6.b Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C40), C51(C58,C53,C54,C49,C50), C40A(C41A,C42A,C43A,C44A,
 C45A)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C47A(H47D,H47E,H47F), C46A(H46D,H46E,H46F),
 C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.60359(12) 0.28292(13) 0.57819(12) 0.0350(7) Uani 1 1 d . . . . .
 C2 C 0.55225(13) 0.26456(14) 0.57761(12) 0.0368(7) Uani 1 1 d . . . . .
 C3 C 0.52686(13) 0.25217(14) 0.52959(12) 0.0387(8) Uani 1 1 d . . . . .
 C4 C 0.56028(14) 0.24044(15) 0.48469(12) 0.0410(8) Uani 1 1 d . . . . .
 C5 C 0.54168(15) 0.20878(16) 0.44406(13) 0.0472(9) Uani 1 1 d . . . . .
 H5 H 0.506635 0.198544 0.444285 0.057 Uiso 1 1 calc R U . . .
 C6 C 0.57309(16) 0.19240(17) 0.40415(14) 0.0532(10) Uani 1 1 d . . . . .
 H6 H 0.559699 0.171764 0.376656 0.064 Uiso 1 1 calc R U . . .
 C7 C 0.62441(17) 0.20625(18) 0.40442(15) 0.0554(11) Uani 1 1 d . . . . .
 H7 H 0.646266 0.195421 0.376728 0.066 Uiso 1 1 calc R U . . .
 C8 C 0.64406(15) 0.23570(17) 0.44465(14) 0.0501(10) Uani 1 1 d . . . . .
 H8 H 0.679633 0.243887 0.444741 0.060 Uiso 1 1 calc R U . . .
 C9 C 0.61262(14) 0.25398(15) 0.48568(12) 0.0417(8) Uani 1 1 d . . . . .
 C10 C 0.63395(13) 0.28261(14) 0.53103(12) 0.0381(8) Uani 1 1 d . . . . .
 C11 C 0.68135(13) 0.30763(14) 0.53062(12) 0.0386(8) Uani 1 1 d . . . . .
 C12 C 0.70185(12) 0.32861(13) 0.57847(12) 0.0345(7) Uani 1 1 d . . . . .
 C13 C 0.74999(13) 0.35280(13) 0.57967(13) 0.0376(8) Uani 1 1 d . . . . .
 H13 H 0.768445 0.357570 0.547937 0.045 Uiso 1 1 calc R U . . .
 C14 C 0.77101(13) 0.36981(13) 0.62622(13) 0.0367(7) Uani 1 1 d . . . . .
 H14 H 0.803601 0.386264 0.625993 0.044 Uiso 1 1 calc R U . . .
 C15 C 0.74532(12) 0.36324(13) 0.67310(12) 0.0338(7) Uani 1 1 d . . . . .
 H15 H 0.761515 0.372802 0.704990 0.041 Uiso 1 1 calc R U . . .
 C16 C 0.69536(12) 0.34251(12) 0.67406(12) 0.0306(7) Uani 1 1 d . . . . .
 C17 C 0.66629(12) 0.34124(12) 0.72183(11) 0.0298(7) Uani 1 1 d D . . . .
 C18 C 0.61536(11) 0.32476(11) 0.72096(11) 0.0283(6) Uani 1 1 d . . . . .
 C19 C 0.57965(11) 0.32864(11) 0.76577(11) 0.0276(6) Uani 1 1 d . . . . .
 C20 C 0.58754(12) 0.36359(12) 0.80722(12) 0.0319(7) Uani 1 1 d . . . . .
 H20 H 0.618044 0.383650 0.807614 0.038 Uiso 1 1 calc R U . . .
 C21 C 0.55247(13) 0.36958(12) 0.84713(13) 0.0351(7) Uani 1 1 d . . . . .
 H21 H 0.559547 0.392492 0.875190 0.042 Uiso 1 1 calc R U . . .
 C22 C 0.50668(12) 0.34208(12) 0.84634(12) 0.0326(7) Uani 1 1 d . . . . .
 H22 H 0.482006 0.346712 0.873352 0.039 Uiso 1 1 calc R U . . .
 C23 C 0.49742(12) 0.30837(12) 0.80648(11) 0.0308(7) Uani 1 1 d . . . . .
 H23 H 0.465893 0.289972 0.805874 0.037 Uiso 1 1 calc R U . . .
 C24 C 0.53360(11) 0.30020(12) 0.76613(11) 0.0279(6) Uani 1 1 d . . . . .
 C25 C 0.51970(11) 0.26832(12) 0.72103(11) 0.0288(6) Uani 1 1 d . . . . .
 C26 C 0.54601(12) 0.27867(12) 0.67317(11) 0.0312(7) Uani 1 1 d . . . . .
 C27 C 0.59461(12) 0.30326(12) 0.67298(11) 0.0295(7) Uani 1 1 d . . . . .
 C28 C 0.62335(12) 0.30349(12) 0.62595(12) 0.0320(7) Uani 1 1 d . . . . .
 C29 C 0.67363(12) 0.32483(12) 0.62625(12) 0.0312(7) Uani 1 1 d . . . . .
 C30 C 0.52470(12) 0.26110(13) 0.62534(12) 0.0337(7) Uani 1 1 d . . . . .
 C31 C 0.69448(16) 0.35759(19) 0.44877(14) 0.0558(11) Uani 1 1 d . . . . .
 C32 C 0.71163(14) 0.31843(16) 0.48188(13) 0.0444(9) Uani 1 1 d . . . . .
 C33 C 0.75793(15) 0.29262(19) 0.47130(15) 0.0539(11) Uani 1 1 d . . . . .
 C34 C 0.78617(17) 0.3074(2) 0.42730(17) 0.0732(16) Uani 1 1 d . . . . .
 H34 H 0.817753 0.290465 0.420108 0.088 Uiso 1 1 calc R U . . .
 C35 C 0.7697(2) 0.3456(3) 0.39400(18) 0.0876(19) Uani 1 1 d . . . . .
 C36 C 0.7240(2) 0.3702(3) 0.40499(17) 0.0802(17) Uani 1 1 d . . . . .
 H36 H 0.712277 0.396466 0.382088 0.096 Uiso 1 1 calc R U . . .
 C37 C 0.77620(18) 0.2496(2) 0.50524(19) 0.0666(13) Uani 1 1 d . . . . .
 H37A H 0.770701 0.258575 0.542108 0.100 Uiso 1 1 calc R U . . .
 H37B H 0.812910 0.243810 0.499079 0.100 Uiso 1 1 calc R U . . .
 H37C H 0.756988 0.218322 0.496827 0.100 Uiso 1 1 calc R U . . .
 C38 C 0.6456(2) 0.3867(2) 0.46030(18) 0.0699(13) Uani 1 1 d . . . . .
 H38A H 0.616133 0.363476 0.456819 0.105 Uiso 1 1 calc R U . . .
 H38B H 0.642045 0.415174 0.435495 0.105 Uiso 1 1 calc R U . . .
 H38C H 0.646913 0.400216 0.496092 0.105 Uiso 1 1 calc R U . . .
 C39 C 0.8016(3) 0.3631(4) 0.3468(2) 0.144(4) Uani 1 1 d . . . . .
 H39A H 0.837982 0.355786 0.353240 0.216 Uiso 1 1 calc R U . . .
 H39B H 0.796928 0.400108 0.341534 0.216 Uiso 1 1 calc R U . . .
 H39C H 0.790229 0.344603 0.315423 0.216 Uiso 1 1 calc R U . . .
 C41 C 0.7066(2) 0.40964(17) 0.78009(17) 0.0503(12) Uani 0.666(6) 1 d DG U P A
 1
 C42 C 0.73256(19) 0.42342(19) 0.82556(17) 0.0656(14) Uani 0.666(6) 1 d G U P A
 1
 H42 H 0.740771 0.458436 0.831933 0.079 Uiso 0.666(6) 1 calc R U P A 1
 C43 C 0.74648(19) 0.3860(3) 0.86169(13) 0.0777(16) Uani 0.666(6) 1 d DG U P A
 1
 C44 C 0.73446(19) 0.3347(2) 0.85236(15) 0.0691(14) Uani 0.666(6) 1 d G U P A
 1
 H44 H 0.743977 0.309150 0.877057 0.083 Uiso 0.666(6) 1 calc R U P A 1
 C45 C 0.7085(2) 0.32096(17) 0.80689(18) 0.0519(12) Uani 0.666(6) 1 d DG U P A
 1
 C40 C 0.6946(2) 0.35840(18) 0.77076(16) 0.0404(11) Uani 0.666(6) 1 d DG U P A
 1
 C46 C 0.6925(3) 0.4516(3) 0.7411(3) 0.0562(15) Uani 0.666(6) 1 d D U P A 1
 H46A H 0.690538 0.484686 0.759334 0.084 Uiso 0.666(6) 1 calc R U P A 1
 H46B H 0.659089 0.443705 0.725325 0.084 Uiso 0.666(6) 1 calc R U P A 1
 H46C H 0.718735 0.453377 0.713677 0.084 Uiso 0.666(6) 1 calc R U P A 1
 C47 C 0.7749(4) 0.3988(6) 0.9122(3) 0.118(3) Uani 0.666(6) 1 d D U P A 1
 H47A H 0.810106 0.409399 0.903999 0.177 Uiso 0.666(6) 1 calc R U P A 1
 H47B H 0.775659 0.368477 0.934925 0.177 Uiso 0.666(6) 1 calc R U P A 1
 H47C H 0.757105 0.426931 0.930290 0.177 Uiso 0.666(6) 1 calc R U P A 1
 C48 C 0.6964(3) 0.2651(3) 0.7979(3) 0.0536(13) Uani 0.666(6) 1 d D U P A 1
 H48A H 0.715408 0.244087 0.823173 0.080 Uiso 0.666(6) 1 calc R U P A 1
 H48B H 0.706377 0.255460 0.762263 0.080 Uiso 0.666(6) 1 calc R U P A 1
 H48C H 0.659414 0.259455 0.802525 0.080 Uiso 0.666(6) 1 calc R U P A 1
 C51 C 0.6215(2) 0.03291(17) 0.6715(3) 0.1276(19) Uani 1 1 d G U . . .
 C58 C 0.5905(3) 0.0428(3) 0.6283(3) 0.154(2) Uani 1 1 d G U . . .
 H58 H 0.582716 0.015960 0.604274 0.185 Uiso 1 1 calc R U . . .
 C53 C 0.5709(2) 0.0918(3) 0.6202(3) 0.163(2) Uani 1 1 d G U . . .
 C54 C 0.5822(2) 0.1310(2) 0.6553(3) 0.159(2) Uani 1 1 d G U . . .
 H54 H 0.568845 0.164521 0.649784 0.190 Uiso 1 1 calc R U . . .
 C49 C 0.6132(2) 0.12116(19) 0.6985(3) 0.137(2) Uani 1 1 d G U . . .
 C50 C 0.63285(19) 0.0721(2) 0.7066(2) 0.1237(18) Uani 1 1 d G U . . .
 H50 H 0.654024 0.065384 0.736110 0.148 Uiso 1 1 calc R U . . .
 C55 C 0.6287(4) 0.1624(4) 0.7340(5) 0.169(3) Uani 1 1 d . U . . .
 H55A H 0.623239 0.151546 0.770306 0.253 Uiso 1 1 calc R U . . .
 H55B H 0.608176 0.193190 0.726813 0.253 Uiso 1 1 calc R U . . .
 H55C H 0.665206 0.170252 0.728643 0.253 Uiso 1 1 calc R U . . .
 C56 C 0.6461(3) -0.0215(3) 0.6864(4) 0.126(2) Uani 1 1 d . U . . .
 H56A H 0.670031 -0.017154 0.715734 0.189 Uiso 1 1 calc R U . . .
 H56B H 0.664633 -0.035356 0.656113 0.189 Uiso 1 1 calc R U . . .
 H56C H 0.618754 -0.045423 0.696573 0.189 Uiso 1 1 calc R U . . .
 C57 C 0.5378(5) 0.1098(6) 0.5771(5) 0.205(4) Uani 1 1 d . U . . .
 H57A H 0.556117 0.106045 0.543784 0.307 Uiso 1 1 calc R U . . .
 H57B H 0.529165 0.146058 0.582655 0.307 Uiso 1 1 calc R U . . .
 H57C H 0.506247 0.089338 0.576267 0.307 Uiso 1 1 calc R U . . .
 C40A C 0.6955(5) 0.3442(4) 0.7727(4) 0.0457(18) Uani 0.334(6) 1 d DG U P A 2
 C41A C 0.7165(4) 0.3902(4) 0.7901(4) 0.0553(17) Uani 0.334(6) 1 d DG U P A 2
 C42A C 0.7484(4) 0.3908(4) 0.8337(3) 0.0644(18) Uani 0.334(6) 1 d G U P A 2
 H42A H 0.762791 0.422245 0.845638 0.077 Uiso 0.334(6) 1 calc R U P A 2
 C43A C 0.7594(3) 0.3453(5) 0.8600(3) 0.072(2) Uani 0.334(6) 1 d DG U P A 2
 C44A C 0.7384(4) 0.2992(4) 0.8426(3) 0.0624(19) Uani 0.334(6) 1 d G U P A 2
 H44A H 0.745879 0.268113 0.860533 0.075 Uiso 0.334(6) 1 calc R U P A 2
 C45A C 0.7065(4) 0.2987(4) 0.7990(4) 0.0521(18) Uani 0.334(6) 1 d DG U P A 2
 C47A C 0.7971(7) 0.3414(10) 0.9062(6) 0.103(4) Uani 0.334(6) 1 d D U P A 2
 H47D H 0.831889 0.335647 0.892837 0.155 Uiso 0.334(6) 1 calc R U P A 2
 H47E H 0.787065 0.312756 0.928855 0.155 Uiso 0.334(6) 1 calc R U P A 2
 H47F H 0.796243 0.373512 0.926295 0.155 Uiso 0.334(6) 1 calc R U P A 2
 C46A C 0.7060(6) 0.4400(5) 0.7620(5) 0.050(2) Uani 0.334(6) 1 d D U P A 2
 H46D H 0.733163 0.446347 0.736212 0.075 Uiso 0.334(6) 1 calc R U P A 2
 H46E H 0.705243 0.468253 0.787403 0.075 Uiso 0.334(6) 1 calc R U P A 2
 H46F H 0.672747 0.437886 0.744115 0.075 Uiso 0.334(6) 1 calc R U P A 2
 C48A C 0.6856(6) 0.2476(4) 0.7792(5) 0.051(2) Uani 0.334(6) 1 d D U P A 2
 H48D H 0.649444 0.244224 0.789433 0.076 Uiso 0.334(6) 1 calc R U P A 2
 H48E H 0.705485 0.219399 0.794514 0.076 Uiso 0.334(6) 1 calc R U P A 2
 H48F H 0.688361 0.246359 0.740948 0.076 Uiso 0.334(6) 1 calc R U P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.419(5) . ?
 C1 C10 1.440(4) . ?
 C1 C28 1.428(4) . ?
 C2 C3 1.430(4) . ?
 C2 C30 1.417(4) . ?
 C3 C3 1.402(7) 6_554 ?
 C3 C4 1.471(5) . ?
 C4 C5 1.411(5) . ?
 C4 C9 1.407(5) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.374(5) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.383(6) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.380(5) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.412(5) . ?
 C9 C10 1.485(5) . ?
 C10 C11 1.395(5) . ?
 C11 C12 1.440(5) . ?
 C11 C32 1.499(4) . ?
 C12 C13 1.402(5) . ?
 C12 C29 1.427(4) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.381(5) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.382(4) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.408(4) . ?
 C16 C17 1.436(4) . ?
 C16 C29 1.422(4) . ?
 C17 C18 1.393(4) . ?
 C17 C40 1.517(4) . ?
 C17 C40A 1.507(6) . ?
 C18 C19 1.477(4) . ?
 C18 C27 1.451(4) . ?
 C19 C20 1.410(4) . ?
 C19 C24 1.409(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.377(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.390(5) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.365(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.412(4) . ?
 C24 C25 1.465(4) . ?
 C25 C25 1.400(6) 6_554 ?
 C25 C26 1.426(4) . ?
 C26 C27 1.418(4) . ?
 C26 C30 1.417(4) . ?
 C27 C28 1.415(4) . ?
 C28 C29 1.421(4) . ?
 C30 C30 1.410(6) 6_554 ?
 C31 C32 1.397(6) . ?
 C31 C36 1.395(6) . ?
 C31 C38 1.509(7) . ?
 C32 C33 1.406(6) . ?
 C33 C34 1.396(6) . ?
 C33 C37 1.493(7) . ?
 C34 H34 0.9500 . ?
 C34 C35 1.377(9) . ?
 C35 C36 1.380(9) . ?
 C35 C39 1.533(7) . ?
 C36 H36 0.9500 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C41 C42 1.3900 . ?
 C41 C40 1.3900 . ?
 C41 C46 1.522(7) . ?
 C42 H42 0.9500 . ?
 C42 C43 1.3900 . ?
 C43 C44 1.3900 . ?
 C43 C47 1.524(6) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.3900 . ?
 C45 C40 1.3900 . ?
 C45 C48 1.504(7) . ?
 C46 H46A 0.9800 . ?
 C46 H46B 0.9800 . ?
 C46 H46C 0.9800 . ?
 C47 H47A 0.9800 . ?
 C47 H47B 0.9800 . ?
 C47 H47C 0.9800 . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C51 C58 1.3900 . ?
 C51 C50 1.3900 . ?
 C51 C56 1.601(9) . ?
 C58 H58 0.9500 . ?
 C58 C53 1.3900 . ?
 C53 C54 1.3900 . ?
 C53 C57 1.472(13) . ?
 C54 H54 0.9500 . ?
 C54 C49 1.3900 . ?
 C49 C50 1.3900 . ?
 C49 C55 1.462(11) . ?
 C50 H50 0.9500 . ?
 C55 H55A 0.9800 . ?
 C55 H55B 0.9800 . ?
 C55 H55C 0.9800 . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C40A C41A 1.3900 . ?
 C40A C45A 1.3900 . ?
 C41A C42A 1.3900 . ?
 C41A C46A 1.507(9) . ?
 C42A H42A 0.9500 . ?
 C42A C43A 1.3900 . ?
 C43A C44A 1.3900 . ?
 C43A C47A 1.537(9) . ?
 C44A H44A 0.9500 . ?
 C44A C45A 1.3900 . ?
 C45A C48A 1.521(9) . ?
 C47A H47D 0.9800 . ?
 C47A H47E 0.9800 . ?
 C47A H47F 0.9800 . ?
 C46A H46D 0.9800 . ?
 C46A H46E 0.9800 . ?
 C46A H46F 0.9800 . ?
 C48A H48D 0.9800 . ?
 C48A H48E 0.9800 . ?
 C48A H48F 0.9800 . ?

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 C10 120.4(3) . . ?
 C2 C1 C28 118.3(3) . . ?
 C28 C1 C10 121.2(3) . . ?
 C1 C2 C3 121.3(3) . . ?
 C30 C2 C1 119.3(3) . . ?
 C30 C2 C3 119.3(3) . . ?
 C2 C3 C4 116.2(3) . . ?
 C3 C3 C2 118.6(2) 6_554 . ?
 C3 C3 C4 124.9(2) 6_554 . ?
 C5 C4 C3 119.4(3) . . ?
 C9 C4 C3 120.4(3) . . ?
 C9 C4 C5 119.5(3) . . ?
 C4 C5 H5 119.3 . . ?
 C6 C5 C4 121.5(4) . . ?
 C6 C5 H5 119.3 . . ?
 C5 C6 H6 120.3 . . ?
 C5 C6 C7 119.3(4) . . ?
 C7 C6 H6 120.3 . . ?
 C6 C7 H7 119.8 . . ?
 C8 C7 C6 120.4(4) . . ?
 C8 C7 H7 119.8 . . ?
 C7 C8 H8 119.2 . . ?
 C7 C8 C9 121.7(4) . . ?
 C9 C8 H8 119.2 . . ?
 C4 C9 C8 117.6(3) . . ?
 C4 C9 C10 120.1(3) . . ?
 C8 C9 C10 122.1(3) . . ?
 C1 C10 C9 116.7(3) . . ?
 C11 C10 C1 119.3(3) . . ?
 C11 C10 C9 124.0(3) . . ?
 C10 C11 C12 119.9(3) . . ?
 C10 C11 C32 124.0(3) . . ?
 C12 C11 C32 116.0(3) . . ?
 C13 C12 C11 121.3(3) . . ?
 C13 C12 C29 118.2(3) . . ?
 C29 C12 C11 120.5(3) . . ?
 C12 C13 H13 119.4 . . ?
 C14 C13 C12 121.1(3) . . ?
 C14 C13 H13 119.4 . . ?
 C13 C14 H14 119.5 . . ?
 C13 C14 C15 120.9(3) . . ?
 C15 C14 H14 119.5 . . ?
 C14 C15 H15 119.7 . . ?
 C14 C15 C16 120.6(3) . . ?
 C16 C15 H15 119.7 . . ?
 C15 C16 C17 120.7(3) . . ?
 C15 C16 C29 118.5(3) . . ?
 C29 C16 C17 120.8(3) . . ?
 C16 C17 C40 115.9(3) . . ?
 C16 C17 C40A 117.7(6) . . ?
 C18 C17 C16 119.7(3) . . ?
 C18 C17 C40 124.4(3) . . ?
 C18 C17 C40A 120.6(6) . . ?
 C17 C18 C19 124.4(3) . . ?
 C17 C18 C27 119.1(3) . . ?
 C27 C18 C19 116.5(3) . . ?
 C20 C19 C18 122.3(3) . . ?
 C24 C19 C18 120.3(3) . . ?
 C24 C19 C20 117.3(3) . . ?
 C19 C20 H20 118.9 . . ?
 C21 C20 C19 122.1(3) . . ?
 C21 C20 H20 118.9 . . ?
 C20 C21 H21 120.0 . . ?
 C20 C21 C22 119.9(3) . . ?
 C22 C21 H21 120.0 . . ?
 C21 C22 H22 120.2 . . ?
 C23 C22 C21 119.5(3) . . ?
 C23 C22 H22 120.2 . . ?
 C22 C23 H23 119.2 . . ?
 C22 C23 C24 121.5(3) . . ?
 C24 C23 H23 119.2 . . ?
 C19 C24 C23 119.5(3) . . ?
 C19 C24 C25 120.2(3) . . ?
 C23 C24 C25 119.6(3) . . ?
 C25 C25 C24 124.52(18) 6_554 . ?
 C25 C25 C26 118.70(19) 6_554 . ?
 C26 C25 C24 116.6(3) . . ?
 C27 C26 C25 121.1(3) . . ?
 C30 C26 C25 119.3(3) . . ?
 C30 C26 C27 119.5(3) . . ?
 C26 C27 C18 120.2(3) . . ?
 C28 C27 C18 121.2(3) . . ?
 C28 C27 C26 118.5(3) . . ?
 C27 C28 C1 122.2(3) . . ?
 C27 C28 C29 118.9(3) . . ?
 C29 C28 C1 118.9(3) . . ?
 C16 C29 C12 120.5(3) . . ?
 C28 C29 C12 119.7(3) . . ?
 C28 C29 C16 119.8(3) . . ?
 C2 C30 C26 121.5(3) . . ?
 C30 C30 C2 119.2(2) 6_554 . ?
 C30 C30 C26 119.28(18) 6_554 . ?
 C32 C31 C38 121.1(3) . . ?
 C36 C31 C32 118.7(4) . . ?
 C36 C31 C38 120.2(5) . . ?
 C31 C32 C11 118.1(3) . . ?
 C31 C32 C33 120.4(3) . . ?
 C33 C32 C11 121.4(4) . . ?
 C32 C33 C37 121.3(4) . . ?
 C34 C33 C32 118.3(4) . . ?
 C34 C33 C37 120.4(4) . . ?
 C33 C34 H34 118.9 . . ?
 C35 C34 C33 122.1(5) . . ?
 C35 C34 H34 118.9 . . ?
 C34 C35 C36 118.6(4) . . ?
 C34 C35 C39 122.2(6) . . ?
 C36 C35 C39 119.2(6) . . ?
 C31 C36 H36 119.1 . . ?
 C35 C36 C31 121.9(5) . . ?
 C35 C36 H36 119.1 . . ?
 C33 C37 H37A 109.5 . . ?
 C33 C37 H37B 109.5 . . ?
 C33 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C31 C38 H38A 109.5 . . ?
 C31 C38 H38B 109.5 . . ?
 C31 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C35 C39 H39A 109.5 . . ?
 C35 C39 H39B 109.5 . . ?
 C35 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C42 C41 C40 120.0 . . ?
 C42 C41 C46 118.5(4) . . ?
 C40 C41 C46 121.4(4) . . ?
 C41 C42 H42 120.0 . . ?
 C41 C42 C43 120.0 . . ?
 C43 C42 H42 120.0 . . ?
 C42 C43 C44 120.0 . . ?
 C42 C43 C47 122.3(7) . . ?
 C44 C43 C47 117.7(6) . . ?
 C43 C44 H44 120.0 . . ?
 C45 C44 C43 120.0 . . ?
 C45 C44 H44 120.0 . . ?
 C44 C45 C40 120.0 . . ?
 C44 C45 C48 118.6(4) . . ?
 C40 C45 C48 121.4(4) . . ?
 C41 C40 C17 122.2(3) . . ?
 C45 C40 C17 117.8(3) . . ?
 C45 C40 C41 120.0 . . ?
 C41 C46 H46A 109.5 . . ?
 C41 C46 H46B 109.5 . . ?
 C41 C46 H46C 109.5 . . ?
 H46A C46 H46B 109.5 . . ?
 H46A C46 H46C 109.5 . . ?
 H46B C46 H46C 109.5 . . ?
 C43 C47 H47A 109.5 . . ?
 C43 C47 H47B 109.5 . . ?
 C43 C47 H47C 109.5 . . ?
 H47A C47 H47B 109.5 . . ?
 H47A C47 H47C 109.5 . . ?
 H47B C47 H47C 109.5 . . ?
 C45 C48 H48A 109.5 . . ?
 C45 C48 H48B 109.5 . . ?
 C45 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C58 C51 C50 120.0 . . ?
 C58 C51 C56 125.8(5) . . ?
 C50 C51 C56 114.2(5) . . ?
 C51 C58 H58 120.0 . . ?
 C51 C58 C53 120.0 . . ?
 C53 C58 H58 120.0 . . ?
 C58 C53 C54 120.0 . . ?
 C58 C53 C57 128.1(8) . . ?
 C54 C53 C57 111.9(8) . . ?
 C53 C54 H54 120.0 . . ?
 C53 C54 C49 120.0 . . ?
 C49 C54 H54 120.0 . . ?
 C54 C49 C55 121.1(6) . . ?
 C50 C49 C54 120.0 . . ?
 C50 C49 C55 118.8(6) . . ?
 C51 C50 H50 120.0 . . ?
 C49 C50 C51 120.0 . . ?
 C49 C50 H50 120.0 . . ?
 C49 C55 H55A 109.5 . . ?
 C49 C55 H55B 109.5 . . ?
 C49 C55 H55C 109.5 . . ?
 H55A C55 H55B 109.5 . . ?
 H55A C55 H55C 109.5 . . ?
 H55B C55 H55C 109.5 . . ?
 C51 C56 H56A 109.5 . . ?
 C51 C56 H56B 109.5 . . ?
 C51 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C53 C57 H57A 109.5 . . ?
 C53 C57 H57B 109.5 . . ?
 C53 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C41A C40A C17 121.1(6) . . ?
 C41A C40A C45A 120.0 . . ?
 C45A C40A C17 118.4(6) . . ?
 C40A C41A C46A 121.2(7) . . ?
 C42A C41A C40A 120.0 . . ?
 C42A C41A C46A 118.8(7) . . ?
 C41A C42A H42A 120.0 . . ?
 C41A C42A C43A 120.0 . . ?
 C43A C42A H42A 120.0 . . ?
 C42A C43A C47A 123.8(11) . . ?
 C44A C43A C42A 120.0 . . ?
 C44A C43A C47A 116.1(11) . . ?
 C43A C44A H44A 120.0 . . ?
 C43A C44A C45A 120.0 . . ?
 C45A C44A H44A 120.0 . . ?
 C40A C45A C48A 120.7(7) . . ?
 C44A C45A C40A 120.0 . . ?
 C44A C45A C48A 119.2(7) . . ?
 C43A C47A H47D 109.5 . . ?
 C43A C47A H47E 109.5 . . ?
 C43A C47A H47F 109.5 . . ?
 H47D C47A H47E 109.5 . . ?
 H47D C47A H47F 109.5 . . ?
 H47E C47A H47F 109.5 . . ?
 C41A C46A H46D 109.5 . . ?
 C41A C46A H46E 109.5 . . ?
 C41A C46A H46F 109.5 . . ?
 H46D C46A H46E 109.5 . . ?
 H46D C46A H46F 109.5 . . ?
 H46E C46A H46F 109.5 . . ?
 C45A C48A H48D 109.5 . . ?
 C45A C48A H48E 109.5 . . ?
 C45A C48A H48F 109.5 . . ?
 H48D C48A H48E 109.5 . . ?
 H48D C48A H48F 109.5 . . ?
 H48E C48A H48F 109.5 . . ?

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
 C1 C2 C3 C3 -162.9(4) . . . 6_554 ?
 C1 C2 C3 C4 22.4(5) . . . . ?
 C1 C2 C30 C26 4.2(5) . . . . ?
 C1 C2 C30 C30 -174.8(4) . . . 6_554 ?
 C1 C10 C11 C12 6.6(5) . . . . ?
 C1 C10 C11 C32 -168.1(3) . . . . ?
 C1 C28 C29 C12 4.4(5) . . . . ?
 C1 C28 C29 C16 -175.9(3) . . . . ?
 C2 C1 C10 C9 -10.8(5) . . . . ?
 C2 C1 C10 C11 170.6(3) . . . . ?
 C2 C1 C28 C27 3.9(5) . . . . ?
 C2 C1 C28 C29 -176.3(3) . . . . ?
 C2 C3 C4 C5 154.3(4) . . . . ?
 C2 C3 C4 C9 -16.2(5) . . . . ?
 C3 C2 C30 C26 -172.4(3) . . . . ?
 C3 C2 C30 C30 8.6(6) . . . 6_554 ?
 C3 C3 C4 C5 -20.1(7) 6_554 . . . ?
 C3 C3 C4 C9 169.5(4) 6_554 . . . ?
 C3 C4 C5 C6 -173.1(4) . . . . ?
 C3 C4 C9 C8 171.7(4) . . . . ?
 C3 C4 C9 C10 -3.1(5) . . . . ?
 C4 C5 C6 C7 1.5(6) . . . . ?
 C4 C9 C10 C1 16.7(5) . . . . ?
 C4 C9 C10 C11 -164.8(4) . . . . ?
 C5 C4 C9 C8 1.3(6) . . . . ?
 C5 C4 C9 C10 -173.5(3) . . . . ?
 C5 C6 C7 C8 0.8(7) . . . . ?
 C6 C7 C8 C9 -2.0(7) . . . . ?
 C7 C8 C9 C4 1.0(6) . . . . ?
 C7 C8 C9 C10 175.7(4) . . . . ?
 C8 C9 C10 C1 -157.9(4) . . . . ?
 C8 C9 C10 C11 20.6(6) . . . . ?
 C9 C4 C5 C6 -2.6(6) . . . . ?
 C9 C10 C11 C12 -171.8(3) . . . . ?
 C9 C10 C11 C32 13.4(6) . . . . ?
 C10 C1 C2 C3 -8.9(5) . . . . ?
 C10 C1 C2 C30 174.6(3) . . . . ?
 C10 C1 C28 C27 -178.7(3) . . . . ?
 C10 C1 C28 C29 1.2(5) . . . . ?
 C10 C11 C12 C13 178.3(3) . . . . ?
 C10 C11 C12 C29 -1.1(5) . . . . ?
 C10 C11 C32 C31 74.1(5) . . . . ?
 C10 C11 C32 C33 -110.3(4) . . . . ?
 C11 C12 C13 C14 -175.6(3) . . . . ?
 C11 C12 C29 C16 175.8(3) . . . . ?
 C11 C12 C29 C28 -4.5(5) . . . . ?
 C11 C32 C33 C34 -175.1(4) . . . . ?
 C11 C32 C33 C37 6.3(6) . . . . ?
 C12 C11 C32 C31 -100.8(4) . . . . ?
 C12 C11 C32 C33 74.8(5) . . . . ?
 C12 C13 C14 C15 0.3(5) . . . . ?
 C13 C12 C29 C16 -3.6(5) . . . . ?
 C13 C12 C29 C28 176.0(3) . . . . ?
 C13 C14 C15 C16 -4.8(5) . . . . ?
 C14 C15 C16 C17 -172.6(3) . . . . ?
 C14 C15 C16 C29 4.8(5) . . . . ?
 C15 C16 C17 C18 174.4(3) . . . . ?
 C15 C16 C17 C40 -5.8(5) . . . . ?
 C15 C16 C17 C40A -21.6(6) . . . . ?
 C15 C16 C29 C12 -0.6(5) . . . . ?
 C15 C16 C29 C28 179.7(3) . . . . ?
 C16 C17 C18 C19 -171.0(3) . . . . ?
 C16 C17 C18 C27 7.5(4) . . . . ?
 C16 C17 C40 C41 72.6(4) . . . . ?
 C16 C17 C40 C45 -107.5(4) . . . . ?
 C16 C17 C40A C41A 75.0(8) . . . . ?
 C16 C17 C40A C45A -97.4(7) . . . . ?
 C17 C16 C29 C12 176.8(3) . . . . ?
 C17 C16 C29 C28 -2.8(5) . . . . ?
 C17 C18 C19 C20 21.2(5) . . . . ?
 C17 C18 C19 C24 -164.4(3) . . . . ?
 C17 C18 C27 C26 169.7(3) . . . . ?
 C17 C18 C27 C28 -6.4(5) . . . . ?
 C17 C40A C41A C42A -172.3(11) . . . . ?
 C17 C40A C41A C46A 6.8(11) . . . . ?
 C17 C40A C45A C44A 172.5(11) . . . . ?
 C17 C40A C45A C48A -5.1(11) . . . . ?
 C18 C17 C40 C41 -107.6(4) . . . . ?
 C18 C17 C40 C45 72.4(4) . . . . ?
 C18 C17 C40A C41A -121.1(6) . . . . ?
 C18 C17 C40A C45A 66.5(8) . . . . ?
 C18 C19 C20 C21 175.5(3) . . . . ?
 C18 C19 C24 C23 -173.4(3) . . . . ?
 C18 C19 C24 C25 -2.7(4) . . . . ?
 C18 C27 C28 C1 -179.5(3) . . . . ?
 C18 C27 C28 C29 0.6(5) . . . . ?
 C19 C18 C27 C26 -11.6(4) . . . . ?
 C19 C18 C27 C28 172.2(3) . . . . ?
 C19 C20 C21 C22 -2.4(5) . . . . ?
 C19 C24 C25 C25 167.7(4) . . . 6_554 ?
 C19 C24 C25 C26 -17.2(4) . . . . ?
 C20 C19 C24 C23 1.3(4) . . . . ?
 C20 C19 C24 C25 172.0(3) . . . . ?
 C20 C21 C22 C23 1.5(5) . . . . ?
 C21 C22 C23 C24 0.8(5) . . . . ?
 C22 C23 C24 C19 -2.2(5) . . . . ?
 C22 C23 C24 C25 -172.9(3) . . . . ?
 C23 C24 C25 C25 -21.6(5) . . . 6_554 ?
 C23 C24 C25 C26 153.5(3) . . . . ?
 C24 C19 C20 C21 1.0(5) . . . . ?
 C24 C25 C26 C27 23.0(4) . . . . ?
 C24 C25 C26 C30 -161.1(3) . . . . ?
 C25 C25 C26 C27 -161.6(3) 6_554 . . . ?
 C25 C25 C26 C30 14.3(5) 6_554 . . . ?
 C25 C26 C27 C18 -8.5(5) . . . . ?
 C25 C26 C27 C28 167.7(3) . . . . ?
 C25 C26 C30 C2 -171.9(3) . . . . ?
 C25 C26 C30 C30 7.1(6) . . . 6_554 ?
 C26 C27 C28 C1 4.3(5) . . . . ?
 C26 C27 C28 C29 -175.6(3) . . . . ?
 C27 C18 C19 C20 -157.3(3) . . . . ?
 C27 C18 C19 C24 17.1(4) . . . . ?
 C27 C26 C30 C2 4.1(5) . . . . ?
 C27 C26 C30 C30 -177.0(4) . . . 6_554 ?
 C27 C28 C29 C12 -175.7(3) . . . . ?
 C27 C28 C29 C16 3.9(5) . . . . ?
 C28 C1 C2 C3 168.5(3) . . . . ?
 C28 C1 C2 C30 -8.0(5) . . . . ?
 C28 C1 C10 C9 171.8(3) . . . . ?
 C28 C1 C10 C11 -6.8(5) . . . . ?
 C29 C12 C13 C14 3.8(5) . . . . ?
 C29 C16 C17 C18 -3.0(5) . . . . ?
 C29 C16 C17 C40 176.8(3) . . . . ?
 C29 C16 C17 C40A 161.0(5) . . . . ?
 C30 C2 C3 C3 13.7(6) . . . 6_554 ?
 C30 C2 C3 C4 -161.1(3) . . . . ?
 C30 C26 C27 C18 175.6(3) . . . . ?
 C30 C26 C27 C28 -8.1(5) . . . . ?
 C31 C32 C33 C34 0.4(6) . . . . ?
 C31 C32 C33 C37 -178.2(4) . . . . ?
 C32 C11 C12 C13 -6.5(5) . . . . ?
 C32 C11 C12 C29 174.0(3) . . . . ?
 C32 C31 C36 C35 -0.8(8) . . . . ?
 C32 C33 C34 C35 -0.9(7) . . . . ?
 C33 C34 C35 C36 0.5(8) . . . . ?
 C33 C34 C35 C39 177.8(6) . . . . ?
 C34 C35 C36 C31 0.4(9) . . . . ?
 C36 C31 C32 C11 176.1(4) . . . . ?
 C36 C31 C32 C33 0.5(6) . . . . ?
 C37 C33 C34 C35 177.7(5) . . . . ?
 C38 C31 C32 C11 -2.7(6) . . . . ?
 C38 C31 C32 C33 -178.4(4) . . . . ?
 C38 C31 C36 C35 178.0(5) . . . . ?
 C39 C35 C36 C31 -177.0(6) . . . . ?
 C41 C42 C43 C44 0.0 . . . . ?
 C41 C42 C43 C47 -179.9(7) . . . . ?
 C42 C41 C40 C17 179.9(5) . . . . ?
 C42 C41 C40 C45 0.0 . . . . ?
 C42 C43 C44 C45 0.0 . . . . ?
 C43 C44 C45 C40 0.0 . . . . ?
 C43 C44 C45 C48 179.7(5) . . . . ?
 C44 C45 C40 C17 -179.9(5) . . . . ?
 C44 C45 C40 C41 0.0 . . . . ?
 C40 C17 C18 C19 9.2(5) . . . . ?
 C40 C17 C18 C27 -172.3(3) . . . . ?
 C40 C41 C42 C43 0.0 . . . . ?
 C46 C41 C42 C43 -179.4(5) . . . . ?
 C46 C41 C40 C17 -0.7(6) . . . . ?
 C46 C41 C40 C45 179.3(6) . . . . ?
 C47 C43 C44 C45 179.9(7) . . . . ?
 C48 C45 C40 C17 0.4(5) . . . . ?
 C48 C45 C40 C41 -179.7(6) . . . . ?
 C51 C58 C53 C54 0.0 . . . . ?
 C51 C58 C53 C57 179.7(10) . . . . ?
 C58 C51 C50 C49 0.0 . . . . ?
 C58 C53 C54 C49 0.0 . . . . ?
 C53 C54 C49 C50 0.0 . . . . ?
 C53 C54 C49 C55 175.7(7) . . . . ?
 C54 C49 C50 C51 0.0 . . . . ?
 C50 C51 C58 C53 0.0 . . . . ?
 C55 C49 C50 C51 -175.8(7) . . . . ?
 C56 C51 C58 C53 179.0(6) . . . . ?
 C56 C51 C50 C49 -179.2(5) . . . . ?
 C57 C53 C54 C49 -179.8(8) . . . . ?
 C40A C17 C18 C19 25.4(7) . . . . ?
 C40A C17 C18 C27 -156.0(6) . . . . ?
 C40A C41A C42A C43A 0.0 . . . . ?
 C41A C40A C45A C44A 0.0 . . . . ?
 C41A C40A C45A C48A -177.5(12) . . . . ?
 C41A C42A C43A C44A 0.0 . . . . ?
 C41A C42A C43A C47A 175.7(13) . . . . ?
 C42A C43A C44A C45A 0.0 . . . . ?
 C43A C44A C45A C40A 0.0 . . . . ?
 C43A C44A C45A C48A 177.6(12) . . . . ?
 C45A C40A C41A C42A 0.0 . . . . ?
 C45A C40A C41A C46A 179.1(12) . . . . ?
 C47A C43A C44A C45A -176.0(12) . . . . ?
 C46A C41A C42A C43A -179.1(11) . . . . ?

_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  1.474
_oxdiff_exptl_absorpt_empirical_full_min  0.360
