data_20220615_double[4]helicene
_audit_creation_date               2023-01-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C54 H50 O2'
_chemical_formula_sum              'C54 H50 O2'
_chemical_formula_weight           730.94
_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' 0.0033 0.0016 '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' 0.0106 0.0060 '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        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     16.2348(3)
_cell_length_b                     11.5347(2)
_cell_length_c                     22.0250(4)
_cell_angle_alpha                  90
_cell_angle_beta                   105.712(2)
_cell_angle_gamma                  90
_cell_volume                       3970.37(13)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      11170
_cell_measurement_temperature      93
_cell_measurement_theta_max        30.4240
_cell_measurement_theta_min        1.9050
_shelx_estimated_absorpt_T_max     0.994
_shelx_estimated_absorpt_T_min     0.984
_exptl_absorpt_coefficient_mu      0.072
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.81231
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
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      1.223
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1560
_exptl_crystal_size_max            0.22
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0464
_diffrn_reflns_av_unetI/netI       0.0490
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -28
_diffrn_reflns_number              32313
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.997
_diffrn_reflns_theta_min           1.921
_diffrn_ambient_temperature        93.0
_diffrn_detector                   CCD
_diffrn_detector_area_resol_mean   28.5714
_diffrn_detector_type              'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
--------------------------------------------------------------------------
 1 ω -110.00 70.00 0.50 5.00 -- -20.00 45.00 0.00 360
 2 ω -110.00 70.00 0.50 5.00 -- -20.00 45.00 90.00 360
;
_diffrn_measurement_device         'Rigaku Saturn724+'
_diffrn_measurement_device_type    'Rigaku Saturn724+'
_diffrn_measurement_method         'profile data from ω-scans'
_diffrn_measurement_specimen_support  'Mitegen 50um'
_diffrn_radiation_collimation      0.3
_diffrn_radiation_monochromator    Confocal
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'Rotating Anode'
_diffrn_source_current             24.0
_diffrn_source_power               1.2
_diffrn_source_target              Mo
_diffrn_source_type                'Rotating Anode'
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6828
_reflns_number_total               9576
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.95a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.657
_refine_diff_density_min           -0.251
_refine_diff_density_rms           0.076
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       511
_refine_ls_number_reflns           9576
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1003
_refine_ls_R_factor_gt             0.0730
_refine_ls_restrained_S_all        1.045
_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)+(0.1173P)²+1.6940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1917
_refine_ls_wR_factor_ref           0.2191
_refine_special_details            ?
_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:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C33(H33), C35(H35), C45(H45), C47(H47)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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
 O1 O 0.33502(10) 1.15821(12) 0.63581(7) 0.0320(4) Uani 1 1 d . . . . .
 O2 O 0.10573(10) -0.31006(13) 0.39858(8) 0.0365(4) Uani 1 1 d . . . . .
 C1 C 0.28129(13) 0.51008(17) 0.42339(9) 0.0254(4) Uani 1 1 d . . . . .
 H1 H 0.250267 0.566919 0.395070 0.030 Uiso 1 1 calc R U . . .
 C2 C 0.33842(13) 0.54681(17) 0.47946(9) 0.0242(4) Uani 1 1 d . . . . .
 C3 C 0.34017(13) 0.66586(17) 0.49765(9) 0.0257(4) Uani 1 1 d . . . . .
 H3 H 0.310476 0.721227 0.467729 0.031 Uiso 1 1 calc R U . . .
 C4 C 0.38291(13) 0.70241(17) 0.55632(9) 0.0243(4) Uani 1 1 d . . . . .
 C5 C 0.43549(13) 0.62098(17) 0.60014(9) 0.0250(4) Uani 1 1 d . . . . .
 C6 C 0.47436(14) 0.65539(19) 0.66367(10) 0.0305(5) Uani 1 1 d . . . . .
 H6 H 0.468572 0.733333 0.675839 0.037 Uiso 1 1 calc R U . . .
 C7 C 0.51935(15) 0.57944(19) 0.70706(10) 0.0317(5) Uani 1 1 d . . . . .
 H7 H 0.539243 0.602337 0.749986 0.038 Uiso 1 1 calc R U . . .
 C8 C 0.53716(13) 0.46527(18) 0.68889(10) 0.0267(4) Uani 1 1 d . . . . .
 C9 C 0.58738(14) 0.38757(19) 0.73304(10) 0.0304(5) Uani 1 1 d . . . . .
 H9 H 0.604381 0.407865 0.776455 0.036 Uiso 1 1 calc R U . . .
 C10 C 0.61205(14) 0.28288(19) 0.71407(10) 0.0310(5) Uani 1 1 d . . . . .
 H10 H 0.643396 0.229236 0.744335 0.037 Uiso 1 1 calc R U . . .
 C11 C 0.59052(13) 0.25576(18) 0.64946(10) 0.0288(5) Uani 1 1 d . . . . .
 H11 H 0.612144 0.186857 0.635803 0.035 Uiso 1 1 calc R U . . .
 C12 C 0.53874(13) 0.32759(17) 0.60602(10) 0.0263(4) Uani 1 1 d . . . . .
 H12 H 0.524359 0.307136 0.562634 0.032 Uiso 1 1 calc R U . . .
 C13 C 0.50605(13) 0.43209(17) 0.62450(10) 0.0253(4) Uani 1 1 d . . . . .
 C14 C 0.44544(13) 0.50635(17) 0.58135(9) 0.0236(4) Uani 1 1 d . . . . .
 C15 C 0.38880(12) 0.46453(17) 0.52225(9) 0.0228(4) Uani 1 1 d . . . . .
 C16 C 0.36970(13) 0.34740(17) 0.50880(9) 0.0244(4) Uani 1 1 d . . . . .
 H16 H 0.398774 0.290636 0.538074 0.029 Uiso 1 1 calc R U . . .
 C17 C 0.30963(13) 0.31081(17) 0.45408(9) 0.0241(4) Uani 1 1 d . . . . .
 C18 C 0.28277(13) 0.19239(17) 0.44797(10) 0.0256(4) Uani 1 1 d . . . . .
 H18 H 0.312368 0.137731 0.478368 0.031 Uiso 1 1 calc R U . . .
 C19 C 0.21617(13) 0.15557(17) 0.39999(10) 0.0254(4) Uani 1 1 d . . . . .
 C20 C 0.17623(13) 0.23568(17) 0.34988(9) 0.0250(4) Uani 1 1 d . . . . .
 C21 C 0.10482(13) 0.19819(18) 0.30006(10) 0.0274(4) Uani 1 1 d . . . . .
 H21 H 0.084609 0.120950 0.300302 0.033 Uiso 1 1 calc R U . . .
 C22 C 0.06545(14) 0.27018(18) 0.25264(10) 0.0283(5) Uani 1 1 d . . . . .
 H22 H 0.015099 0.245282 0.222233 0.034 Uiso 1 1 calc R U . . .
 C23 C 0.09884(13) 0.38328(18) 0.24783(9) 0.0263(4) Uani 1 1 d . . . . .
 C24 C 0.06087(14) 0.45578(19) 0.19603(10) 0.0303(5) Uani 1 1 d . . . . .
 H24 H 0.010161 0.431080 0.165945 0.036 Uiso 1 1 calc R U . . .
 C25 C 0.09586(14) 0.56068(19) 0.18852(10) 0.0311(5) Uani 1 1 d . . . . .
 H25 H 0.068592 0.609883 0.154403 0.037 Uiso 1 1 calc R U . . .
 C26 C 0.17222(14) 0.59494(18) 0.23157(10) 0.0292(5) Uani 1 1 d . . . . .
 H26 H 0.198383 0.665998 0.225346 0.035 Uiso 1 1 calc R U . . .
 C27 C 0.20991(14) 0.52670(18) 0.28291(10) 0.0276(4) Uani 1 1 d . . . . .
 H27 H 0.262653 0.550605 0.310845 0.033 Uiso 1 1 calc R U . . .
 C28 C 0.17179(13) 0.42140(17) 0.29509(9) 0.0238(4) Uani 1 1 d . . . . .
 C29 C 0.20613(12) 0.35048(17) 0.35031(9) 0.0238(4) Uani 1 1 d . . . . .
 C30 C 0.26769(13) 0.39264(17) 0.40705(9) 0.0244(4) Uani 1 1 d . . . . .
 C31 C 0.36989(13) 0.82359(17) 0.57631(9) 0.0255(4) Uani 1 1 d . . . . .
 C32 C 0.29413(14) 0.85011(18) 0.59195(10) 0.0264(4) Uani 1 1 d . . . . .
 C33 C 0.28012(14) 0.96250(18) 0.61064(9) 0.0266(4) Uani 1 1 d . . . . .
 H33 H 0.228086 0.980936 0.620360 0.032 Uiso 1 1 calc R U . . .
 C34 C 0.34205(14) 1.04708(17) 0.61500(10) 0.0271(4) Uani 1 1 d . . . . .
 C35 C 0.41677(14) 1.02137(17) 0.59914(9) 0.0260(4) Uani 1 1 d . . . . .
 H35 H 0.458419 1.080290 0.601547 0.031 Uiso 1 1 calc R U . . .
 C36 C 0.43192(14) 0.91027(18) 0.57967(10) 0.0272(4) Uani 1 1 d . . . . .
 C37 C 0.22833(15) 0.75753(19) 0.59155(11) 0.0337(5) Uani 1 1 d . . . . .
 H37A H 0.208340 0.724328 0.549141 0.050 Uiso 1 1 calc R U . . .
 H37B H 0.179825 0.791727 0.603650 0.050 Uiso 1 1 calc R U . . .
 H37C H 0.254095 0.696400 0.621610 0.050 Uiso 1 1 calc R U . . .
 C38 C 0.51436(15) 0.8840(2) 0.56337(13) 0.0371(5) Uani 1 1 d . . . . .
 H38A H 0.501552 0.854269 0.520132 0.056 Uiso 1 1 calc R U . . .
 H38B H 0.546655 0.825572 0.592613 0.056 Uiso 1 1 calc R U . . .
 H38C H 0.548473 0.954961 0.566784 0.056 Uiso 1 1 calc R U . . .
 C39 C 0.26389(16) 1.1810(2) 0.66139(12) 0.0352(5) Uani 1 1 d . . . . .
 H39A H 0.261493 1.121639 0.693304 0.042 Uiso 1 1 calc R U . . .
 H39B H 0.209648 1.178041 0.627400 0.042 Uiso 1 1 calc R U . . .
 C40 C 0.27534(19) 1.2999(2) 0.69139(13) 0.0451(6) Uani 1 1 d . . . . .
 H40A H 0.224941 1.316957 0.707058 0.054 Uiso 1 1 calc R U . . .
 H40B H 0.326156 1.298134 0.728357 0.054 Uiso 1 1 calc R U . . .
 C41 C 0.28615(19) 1.3971(2) 0.64874(14) 0.0472(7) Uani 1 1 d . . . . .
 H41A H 0.341030 1.386360 0.637960 0.057 Uiso 1 1 calc R U . . .
 H41B H 0.289536 1.471240 0.671903 0.057 Uiso 1 1 calc R U . . .
 C42 C 0.2136(2) 1.4054(3) 0.58737(16) 0.0562(8) Uani 1 1 d . . . . .
 H42A H 0.214388 1.336455 0.561517 0.084 Uiso 1 1 calc R U . . .
 H42B H 0.221733 1.474825 0.563999 0.084 Uiso 1 1 calc R U . . .
 H42C H 0.158523 1.410196 0.597449 0.084 Uiso 1 1 calc R U . . .
 C43 C 0.18507(13) 0.03340(17) 0.39986(10) 0.0261(4) Uani 1 1 d . . . . .
 C44 C 0.20500(13) -0.04960(18) 0.35901(10) 0.0268(4) Uani 1 1 d . . . . .
 C45 C 0.17717(13) -0.16351(18) 0.36048(10) 0.0290(5) Uani 1 1 d . . . . .
 H45 H 0.190225 -0.219658 0.332914 0.035 Uiso 1 1 calc R U . . .
 C46 C 0.13028(14) -0.19537(18) 0.40222(10) 0.0291(5) Uani 1 1 d . . . . .
 C47 C 0.11087(14) -0.11415(18) 0.44240(10) 0.0293(5) Uani 1 1 d . . . . .
 H47 H 0.079634 -0.136809 0.471210 0.035 Uiso 1 1 calc R U . . .
 C48 C 0.13689(14) 0.00102(19) 0.44092(10) 0.0289(5) Uani 1 1 d . . . . .
 C49 C 0.25412(15) -0.0164(2) 0.31269(11) 0.0344(5) Uani 1 1 d . . . . .
 H49A H 0.267023 -0.086131 0.291568 0.052 Uiso 1 1 calc R U . . .
 H49B H 0.307662 0.021766 0.335104 0.052 Uiso 1 1 calc R U . . .
 H49C H 0.219675 0.036876 0.281224 0.052 Uiso 1 1 calc R U . . .
 C50 C 0.11178(16) 0.0882(2) 0.48322(11) 0.0368(5) Uani 1 1 d . . . . .
 H50A H 0.075415 0.050860 0.506475 0.055 Uiso 1 1 calc R U . . .
 H50B H 0.080214 0.151797 0.457699 0.055 Uiso 1 1 calc R U . . .
 H50C H 0.163308 0.118929 0.513103 0.055 Uiso 1 1 calc R U . . .
 C51 C 0.04826(17) -0.3461(2) 0.43384(12) 0.0399(6) Uani 1 1 d . . . . .
 H51A H -0.003673 -0.296984 0.423155 0.048 Uiso 1 1 calc R U . . .
 H51B H 0.076035 -0.338694 0.479593 0.048 Uiso 1 1 calc R U . . .
 C52 C 0.02462(17) -0.4706(2) 0.41740(12) 0.0422(6) Uani 1 1 d . . . . .
 H52A H -0.011422 -0.498667 0.444115 0.051 Uiso 1 1 calc R U . . .
 H52B H 0.077488 -0.517839 0.427398 0.051 Uiso 1 1 calc R U . . .
 C53 C -0.02320(16) -0.4890(2) 0.34855(12) 0.0379(5) Uani 1 1 d . . . . .
 H53A H -0.068787 -0.429801 0.335820 0.045 Uiso 1 1 calc R U . . .
 H53B H 0.016912 -0.478064 0.322245 0.045 Uiso 1 1 calc R U . . .
 C54 C -0.0630(2) -0.6084(2) 0.33620(15) 0.0529(7) Uani 1 1 d . . . . .
 H54A H -0.091618 -0.616709 0.291143 0.079 Uiso 1 1 calc R U . . .
 H54B H -0.104847 -0.618327 0.360548 0.079 Uiso 1 1 calc R U . . .
 H54C H -0.018182 -0.667416 0.348918 0.079 Uiso 1 1 calc R U . . .


_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
 O1 C34 1.376(2) . ?
 O1 C39 1.440(3) . ?
 O2 C46 1.378(3) . ?
 O2 C51 1.428(3) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.394(3) . ?
 C1 C30 1.404(3) . ?
 C2 C3 1.429(3) . ?
 C2 C15 1.428(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.358(3) . ?
 C4 C5 1.448(3) . ?
 C4 C31 1.498(3) . ?
 C5 C6 1.427(3) . ?
 C5 C14 1.408(3) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.355(3) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.429(3) . ?
 C8 C9 1.409(3) . ?
 C8 C13 1.423(3) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.372(3) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.406(3) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.369(3) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.420(3) . ?
 C13 C14 1.449(3) . ?
 C14 C15 1.457(3) . ?
 C15 C16 1.400(3) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.395(3) . ?
 C17 C18 1.429(3) . ?
 C17 C30 1.430(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.359(3) . ?
 C19 C20 1.451(3) . ?
 C19 C43 1.497(3) . ?
 C20 C21 1.430(3) . ?
 C20 C29 1.409(3) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.352(3) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.428(3) . ?
 C23 C24 1.414(3) . ?
 C23 C28 1.418(3) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.366(3) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.398(3) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.378(3) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.421(3) . ?
 C28 C29 1.446(3) . ?
 C29 C30 1.456(3) . ?
 C31 C32 1.398(3) . ?
 C31 C36 1.407(3) . ?
 C32 C33 1.397(3) . ?
 C32 C37 1.509(3) . ?
 C33 H33 0.9500 . ?
 C33 C34 1.386(3) . ?
 C34 C35 1.382(3) . ?
 C35 H35 0.9500 . ?
 C35 C36 1.394(3) . ?
 C36 C38 1.508(3) . ?
 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 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C40 1.511(3) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C41 1.503(4) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C42 1.536(4) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 C44 1.410(3) . ?
 C43 C48 1.397(3) . ?
 C44 C45 1.393(3) . ?
 C44 C49 1.505(3) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.393(3) . ?
 C46 C47 1.382(3) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.397(3) . ?
 C48 C50 1.500(3) . ?
 C49 H49A 0.9800 . ?
 C49 H49B 0.9800 . ?
 C49 H49C 0.9800 . ?
 C50 H50A 0.9800 . ?
 C50 H50B 0.9800 . ?
 C50 H50C 0.9800 . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.504(3) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.520(3) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.514(3) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 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
 C34 O1 C39 116.64(17) . . ?
 C46 O2 C51 117.99(19) . . ?
 C2 C1 H1 118.6 . . ?
 C2 C1 C30 122.75(18) . . ?
 C30 C1 H1 118.6 . . ?
 C1 C2 C3 119.89(18) . . ?
 C1 C2 C15 120.48(18) . . ?
 C15 C2 C3 119.29(18) . . ?
 C2 C3 H3 118.9 . . ?
 C4 C3 C2 122.12(19) . . ?
 C4 C3 H3 118.9 . . ?
 C3 C4 C5 119.34(18) . . ?
 C3 C4 C31 119.55(18) . . ?
 C5 C4 C31 120.95(17) . . ?
 C6 C5 C4 119.85(18) . . ?
 C14 C5 C4 120.48(18) . . ?
 C14 C5 C6 119.61(18) . . ?
 C5 C6 H6 119.2 . . ?
 C7 C6 C5 121.5(2) . . ?
 C7 C6 H6 119.2 . . ?
 C6 C7 H7 119.7 . . ?
 C6 C7 C8 120.6(2) . . ?
 C8 C7 H7 119.7 . . ?
 C9 C8 C7 121.09(19) . . ?
 C9 C8 C13 119.98(19) . . ?
 C13 C8 C7 118.89(19) . . ?
 C8 C9 H9 119.6 . . ?
 C10 C9 C8 120.8(2) . . ?
 C10 C9 H9 119.6 . . ?
 C9 C10 H10 120.3 . . ?
 C9 C10 C11 119.40(19) . . ?
 C11 C10 H10 120.3 . . ?
 C10 C11 H11 119.7 . . ?
 C12 C11 C10 120.7(2) . . ?
 C12 C11 H11 119.7 . . ?
 C11 C12 H12 119.3 . . ?
 C11 C12 C13 121.3(2) . . ?
 C13 C12 H12 119.3 . . ?
 C8 C13 C14 119.31(18) . . ?
 C12 C13 C8 117.04(18) . . ?
 C12 C13 C14 123.63(18) . . ?
 C5 C14 C13 118.30(18) . . ?
 C5 C14 C15 118.59(17) . . ?
 C13 C14 C15 122.85(17) . . ?
 C2 C15 C14 118.65(17) . . ?
 C16 C15 C2 116.55(17) . . ?
 C16 C15 C14 123.95(18) . . ?
 C15 C16 H16 118.7 . . ?
 C17 C16 C15 122.55(18) . . ?
 C17 C16 H16 118.7 . . ?
 C16 C17 C18 119.65(18) . . ?
 C16 C17 C30 120.69(18) . . ?
 C18 C17 C30 119.30(18) . . ?
 C17 C18 H18 119.0 . . ?
 C19 C18 C17 122.01(19) . . ?
 C19 C18 H18 119.0 . . ?
 C18 C19 C20 119.34(18) . . ?
 C18 C19 C43 119.52(18) . . ?
 C20 C19 C43 121.14(18) . . ?
 C21 C20 C19 119.57(18) . . ?
 C29 C20 C19 120.73(18) . . ?
 C29 C20 C21 119.69(18) . . ?
 C20 C21 H21 119.3 . . ?
 C22 C21 C20 121.50(19) . . ?
 C22 C21 H21 119.3 . . ?
 C21 C22 H22 119.7 . . ?
 C21 C22 C23 120.60(19) . . ?
 C23 C22 H22 119.7 . . ?
 C24 C23 C22 120.59(19) . . ?
 C24 C23 C28 120.24(19) . . ?
 C28 C23 C22 119.16(18) . . ?
 C23 C24 H24 119.4 . . ?
 C25 C24 C23 121.1(2) . . ?
 C25 C24 H24 119.4 . . ?
 C24 C25 H25 120.3 . . ?
 C24 C25 C26 119.3(2) . . ?
 C26 C25 H25 120.3 . . ?
 C25 C26 H26 119.7 . . ?
 C27 C26 C25 120.7(2) . . ?
 C27 C26 H26 119.7 . . ?
 C26 C27 H27 119.2 . . ?
 C26 C27 C28 121.6(2) . . ?
 C28 C27 H27 119.2 . . ?
 C23 C28 C27 116.49(18) . . ?
 C23 C28 C29 119.79(18) . . ?
 C27 C28 C29 123.63(18) . . ?
 C20 C29 C28 118.17(18) . . ?
 C20 C29 C30 118.34(18) . . ?
 C28 C29 C30 123.46(18) . . ?
 C1 C30 C17 116.13(18) . . ?
 C1 C30 C29 124.48(18) . . ?
 C17 C30 C29 118.85(18) . . ?
 C32 C31 C4 118.70(18) . . ?
 C32 C31 C36 119.77(19) . . ?
 C36 C31 C4 121.53(19) . . ?
 C31 C32 C37 120.83(19) . . ?
 C33 C32 C31 119.99(19) . . ?
 C33 C32 C37 119.13(19) . . ?
 C32 C33 H33 120.0 . . ?
 C34 C33 C32 120.0(2) . . ?
 C34 C33 H33 120.0 . . ?
 O1 C34 C33 123.7(2) . . ?
 O1 C34 C35 116.20(19) . . ?
 C35 C34 C33 120.10(19) . . ?
 C34 C35 H35 119.5 . . ?
 C34 C35 C36 120.99(19) . . ?
 C36 C35 H35 119.5 . . ?
 C31 C36 C38 120.90(19) . . ?
 C35 C36 C31 119.1(2) . . ?
 C35 C36 C38 120.01(19) . . ?
 C32 C37 H37A 109.5 . . ?
 C32 C37 H37B 109.5 . . ?
 C32 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 O1 C39 H39A 110.0 . . ?
 O1 C39 H39B 110.0 . . ?
 O1 C39 C40 108.69(19) . . ?
 H39A C39 H39B 108.3 . . ?
 C40 C39 H39A 110.0 . . ?
 C40 C39 H39B 110.0 . . ?
 C39 C40 H40A 108.5 . . ?
 C39 C40 H40B 108.5 . . ?
 H40A C40 H40B 107.5 . . ?
 C41 C40 C39 115.1(2) . . ?
 C41 C40 H40A 108.5 . . ?
 C41 C40 H40B 108.5 . . ?
 C40 C41 H41A 108.8 . . ?
 C40 C41 H41B 108.8 . . ?
 C40 C41 C42 113.9(2) . . ?
 H41A C41 H41B 107.7 . . ?
 C42 C41 H41A 108.8 . . ?
 C42 C41 H41B 108.8 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C44 C43 C19 120.33(19) . . ?
 C48 C43 C19 119.87(19) . . ?
 C48 C43 C44 119.80(19) . . ?
 C43 C44 C49 121.00(19) . . ?
 C45 C44 C43 119.6(2) . . ?
 C45 C44 C49 119.39(19) . . ?
 C44 C45 H45 119.9 . . ?
 C46 C45 C44 120.2(2) . . ?
 C46 C45 H45 119.9 . . ?
 O2 C46 C45 114.6(2) . . ?
 O2 C46 C47 125.1(2) . . ?
 C47 C46 C45 120.26(19) . . ?
 C46 C47 H47 119.8 . . ?
 C46 C47 C48 120.4(2) . . ?
 C48 C47 H47 119.8 . . ?
 C43 C48 C50 121.11(19) . . ?
 C47 C48 C43 119.7(2) . . ?
 C47 C48 C50 119.2(2) . . ?
 C44 C49 H49A 109.5 . . ?
 C44 C49 H49B 109.5 . . ?
 C44 C49 H49C 109.5 . . ?
 H49A C49 H49B 109.5 . . ?
 H49A C49 H49C 109.5 . . ?
 H49B C49 H49C 109.5 . . ?
 C48 C50 H50A 109.5 . . ?
 C48 C50 H50B 109.5 . . ?
 C48 C50 H50C 109.5 . . ?
 H50A C50 H50B 109.5 . . ?
 H50A C50 H50C 109.5 . . ?
 H50B C50 H50C 109.5 . . ?
 O2 C51 H51A 110.1 . . ?
 O2 C51 H51B 110.1 . . ?
 O2 C51 C52 108.0(2) . . ?
 H51A C51 H51B 108.4 . . ?
 C52 C51 H51A 110.1 . . ?
 C52 C51 H51B 110.1 . . ?
 C51 C52 H52A 108.8 . . ?
 C51 C52 H52B 108.8 . . ?
 C51 C52 C53 113.7(2) . . ?
 H52A C52 H52B 107.7 . . ?
 C53 C52 H52A 108.8 . . ?
 C53 C52 H52B 108.8 . . ?
 C52 C53 H53A 109.1 . . ?
 C52 C53 H53B 109.1 . . ?
 H53A C53 H53B 107.8 . . ?
 C54 C53 C52 112.6(2) . . ?
 C54 C53 H53A 109.1 . . ?
 C54 C53 H53B 109.1 . . ?
 C53 C54 H54A 109.5 . . ?
 C53 C54 H54B 109.5 . . ?
 C53 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 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
 O1 C34 C35 C36 177.68(18) . . . . ?
 O1 C39 C40 C41 55.5(3) . . . . ?
 O2 C46 C47 C48 -178.09(19) . . . . ?
 O2 C51 C52 C53 -63.2(3) . . . . ?
 C1 C2 C3 C4 168.0(2) . . . . ?
 C1 C2 C15 C14 -177.83(19) . . . . ?
 C1 C2 C15 C16 -7.9(3) . . . . ?
 C2 C1 C30 C17 5.9(3) . . . . ?
 C2 C1 C30 C29 177.3(2) . . . . ?
 C2 C3 C4 C5 6.3(3) . . . . ?
 C2 C3 C4 C31 -169.20(19) . . . . ?
 C2 C15 C16 C17 5.0(3) . . . . ?
 C3 C2 C15 C14 -4.5(3) . . . . ?
 C3 C2 C15 C16 165.36(19) . . . . ?
 C3 C4 C5 C6 -174.2(2) . . . . ?
 C3 C4 C5 C14 2.9(3) . . . . ?
 C3 C4 C31 C32 75.5(3) . . . . ?
 C3 C4 C31 C36 -104.6(2) . . . . ?
 C4 C5 C6 C7 175.6(2) . . . . ?
 C4 C5 C14 C13 173.25(19) . . . . ?
 C4 C5 C14 C15 -12.5(3) . . . . ?
 C4 C31 C32 C33 -179.86(18) . . . . ?
 C4 C31 C32 C37 2.7(3) . . . . ?
 C4 C31 C36 C35 -179.42(18) . . . . ?
 C4 C31 C36 C38 -0.2(3) . . . . ?
 C5 C4 C31 C32 -99.9(2) . . . . ?
 C5 C4 C31 C36 80.0(3) . . . . ?
 C5 C6 C7 C8 6.8(4) . . . . ?
 C5 C14 C15 C2 13.2(3) . . . . ?
 C5 C14 C15 C16 -155.9(2) . . . . ?
 C6 C5 C14 C13 -9.6(3) . . . . ?
 C6 C5 C14 C15 164.62(19) . . . . ?
 C6 C7 C8 C9 176.9(2) . . . . ?
 C6 C7 C8 C13 -0.7(3) . . . . ?
 C7 C8 C9 C10 -172.8(2) . . . . ?
 C7 C8 C13 C12 168.0(2) . . . . ?
 C7 C8 C13 C14 -10.5(3) . . . . ?
 C8 C9 C10 C11 3.3(3) . . . . ?
 C8 C13 C14 C5 15.6(3) . . . . ?
 C8 C13 C14 C15 -158.46(19) . . . . ?
 C9 C8 C13 C12 -9.6(3) . . . . ?
 C9 C8 C13 C14 171.9(2) . . . . ?
 C9 C10 C11 C12 -6.1(3) . . . . ?
 C10 C11 C12 C13 0.8(3) . . . . ?
 C11 C12 C13 C8 6.9(3) . . . . ?
 C11 C12 C13 C14 -174.7(2) . . . . ?
 C12 C13 C14 C5 -162.8(2) . . . . ?
 C12 C13 C14 C15 23.2(3) . . . . ?
 C13 C8 C9 C10 4.7(3) . . . . ?
 C13 C14 C15 C2 -172.82(19) . . . . ?
 C13 C14 C15 C16 18.1(3) . . . . ?
 C14 C5 C6 C7 -1.5(3) . . . . ?
 C14 C15 C16 C17 174.35(19) . . . . ?
 C15 C2 C3 C4 -5.3(3) . . . . ?
 C15 C16 C17 C18 -169.7(2) . . . . ?
 C15 C16 C17 C30 3.4(3) . . . . ?
 C16 C17 C18 C19 170.6(2) . . . . ?
 C16 C17 C30 C1 -8.8(3) . . . . ?
 C16 C17 C30 C29 179.31(18) . . . . ?
 C17 C18 C19 C20 6.2(3) . . . . ?
 C17 C18 C19 C43 -173.5(2) . . . . ?
 C18 C17 C30 C1 164.33(19) . . . . ?
 C18 C17 C30 C29 -7.6(3) . . . . ?
 C18 C19 C20 C21 -178.5(2) . . . . ?
 C18 C19 C20 C29 0.4(3) . . . . ?
 C18 C19 C43 C44 -104.5(2) . . . . ?
 C18 C19 C43 C48 74.8(3) . . . . ?
 C19 C20 C21 C22 179.6(2) . . . . ?
 C19 C20 C29 C28 171.68(18) . . . . ?
 C19 C20 C29 C30 -10.4(3) . . . . ?
 C19 C43 C44 C45 178.58(18) . . . . ?
 C19 C43 C44 C49 -2.9(3) . . . . ?
 C19 C43 C48 C47 -177.48(18) . . . . ?
 C19 C43 C48 C50 3.1(3) . . . . ?
 C20 C19 C43 C44 75.8(3) . . . . ?
 C20 C19 C43 C48 -105.0(2) . . . . ?
 C20 C21 C22 C23 5.6(3) . . . . ?
 C20 C29 C30 C1 -157.4(2) . . . . ?
 C20 C29 C30 C17 13.8(3) . . . . ?
 C21 C20 C29 C28 -9.4(3) . . . . ?
 C21 C20 C29 C30 168.59(19) . . . . ?
 C21 C22 C23 C24 175.9(2) . . . . ?
 C21 C22 C23 C28 -2.8(3) . . . . ?
 C22 C23 C24 C25 -175.2(2) . . . . ?
 C22 C23 C28 C27 170.59(19) . . . . ?
 C22 C23 C28 C29 -6.0(3) . . . . ?
 C23 C24 C25 C26 2.4(3) . . . . ?
 C23 C28 C29 C20 12.0(3) . . . . ?
 C23 C28 C29 C30 -165.84(19) . . . . ?
 C24 C23 C28 C27 -8.2(3) . . . . ?
 C24 C23 C28 C29 175.20(19) . . . . ?
 C24 C25 C26 C27 -3.2(3) . . . . ?
 C25 C26 C27 C28 -1.8(3) . . . . ?
 C26 C27 C28 C23 7.4(3) . . . . ?
 C26 C27 C28 C29 -176.1(2) . . . . ?
 C27 C28 C29 C20 -164.4(2) . . . . ?
 C27 C28 C29 C30 17.8(3) . . . . ?
 C28 C23 C24 C25 3.5(3) . . . . ?
 C28 C29 C30 C1 20.5(3) . . . . ?
 C28 C29 C30 C17 -168.37(19) . . . . ?
 C29 C20 C21 C22 0.7(3) . . . . ?
 C30 C1 C2 C3 -170.8(2) . . . . ?
 C30 C1 C2 C15 2.4(3) . . . . ?
 C30 C17 C18 C19 -2.6(3) . . . . ?
 C31 C4 C5 C6 1.2(3) . . . . ?
 C31 C4 C5 C14 178.28(19) . . . . ?
 C31 C32 C33 C34 -1.4(3) . . . . ?
 C32 C31 C36 C35 0.5(3) . . . . ?
 C32 C31 C36 C38 179.7(2) . . . . ?
 C32 C33 C34 O1 -176.86(18) . . . . ?
 C32 C33 C34 C35 1.9(3) . . . . ?
 C33 C34 C35 C36 -1.1(3) . . . . ?
 C34 O1 C39 C40 170.55(19) . . . . ?
 C34 C35 C36 C31 0.0(3) . . . . ?
 C34 C35 C36 C38 -179.3(2) . . . . ?
 C36 C31 C32 C33 0.2(3) . . . . ?
 C36 C31 C32 C37 -177.24(19) . . . . ?
 C37 C32 C33 C34 176.10(19) . . . . ?
 C39 O1 C34 C33 7.9(3) . . . . ?
 C39 O1 C34 C35 -170.90(18) . . . . ?
 C39 C40 C41 C42 55.1(3) . . . . ?
 C43 C19 C20 C21 1.2(3) . . . . ?
 C43 C19 C20 C29 -179.81(19) . . . . ?
 C43 C44 C45 C46 -0.3(3) . . . . ?
 C44 C43 C48 C47 1.8(3) . . . . ?
 C44 C43 C48 C50 -177.66(19) . . . . ?
 C44 C45 C46 O2 179.30(18) . . . . ?
 C44 C45 C46 C47 0.1(3) . . . . ?
 C45 C46 C47 C48 1.0(3) . . . . ?
 C46 O2 C51 C52 174.62(18) . . . . ?
 C46 C47 C48 C43 -1.9(3) . . . . ?
 C46 C47 C48 C50 177.5(2) . . . . ?
 C48 C43 C44 C45 -0.7(3) . . . . ?
 C48 C43 C44 C49 177.83(19) . . . . ?
 C49 C44 C45 C46 -178.82(19) . . . . ?
 C51 O2 C46 C45 -172.05(19) . . . . ?
 C51 O2 C46 C47 7.1(3) . . . . ?
 C51 C52 C53 C54 -167.5(2) . . . . ?

_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
- Detector area scaling
;

