#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:27:26 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268930 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158214.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_7158214
loop_
_publ_author_name
'Liu, Fengting'
'Wang, Min'
'Qu, Jiatong'
'Lu, Haifeng'
'Gao, Hongyin'
_publ_section_title
;
 Synthesis of non-C₂ symmetrical NOBIN-type biaryls through a
 cascade N-arylation and [3,3]-sigmatropic rearrangement from
 O-arylhydroxylamines and diaryliodonium salts.
;
_journal_issue                   33
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7246
_journal_page_last               7251
_journal_paper_doi               10.1039/d1ob00636c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C30 H23 N O3'
_chemical_formula_sum            'C30 H23 N O3'
_chemical_formula_weight         445.49
_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             2020-09-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-12 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.174(3)
_cell_angle_beta                 111.174(3)
_cell_angle_gamma                92.350(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4667(4)
_cell_length_b                   10.6302(4)
_cell_length_c                   12.2360(4)
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.9300
_cell_measurement_theta_min      3.9160
_cell_volume                     1134.28(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    137.00 178.00   1.00    0.60    --  106.49  19.00 -90.00   41
  2  ω     89.00 126.00   1.00    0.60    --  106.49  77.00 120.00   37
  3  ω    136.00 178.00   1.00    0.60    --  106.49  77.00 120.00   42
  4  ω     95.00 174.00   1.00    0.60    --  106.49  62.00 170.00   79
  5  ω     32.00 114.00   1.00    0.10    --   48.45  62.00 170.00   82
  6  ω    111.00 176.00   1.00    0.60    --  106.49  19.00  60.00   65
  7  ω     95.00 134.00   1.00    0.60    --  106.49  19.00 -90.00   39
  8  ω     41.00  66.00   1.00    0.60    --  106.49 -57.00-120.00   25
  9  ω    145.00 178.00   1.00    0.60    --  106.49 125.00  90.00   33
 10  ω    102.00 134.00   1.00    0.60    --  106.49 125.00  90.00   32
 11  ω     34.00  59.00   1.00    0.60    --  106.49 -62.00  33.00   25
 12  ω    -23.00  43.00   1.00    0.10    --   48.45 -62.00  33.00   66
 13  ω     34.00 102.00   1.00    0.60    --  106.49 -99.00-120.00   68
 14  ω     83.00 109.00   1.00    0.60    --  106.49-125.00-120.00   26
 15  ω     65.00 106.00   1.00    0.60    --  106.49-125.00-150.00   41
 16  ω     40.00  81.00   1.00    0.60    --  106.49-125.00-120.00   41
 17  ω     34.00  60.00   1.00    0.60    --  106.49-125.00-150.00   26
 18  ω     35.00  96.00   1.00    0.10    --   48.45-125.00-120.00   61
 19  ω     73.00 104.00   1.00    0.60    --  106.49 -99.00 -30.00   31
 20  ω     43.00 105.00   1.00    0.60    --  106.49 -99.00 -90.00   62
 21  ω     34.00  64.00   1.00    0.60    --  106.49 -99.00 -30.00   30
 22  ω     36.00 106.00   1.00    0.60    --  106.49 -99.00  30.00   70
 23  ω     37.00  99.00   1.00    0.60    --  106.49 -99.00  90.00   62
 24  ω     40.00  80.00   1.00    0.60    --  106.49-125.00 150.00   40
 25  ω     86.00 111.00   1.00    0.60    --  106.49-125.00 150.00   25
 26  ω    -72.00 -34.00   1.00    0.60    --  -86.25  62.00 170.00   38
 27  ω    -64.00   9.00   1.00    0.10    --  -48.45  62.00 170.00   73
 28  ω    -66.00 -15.00   1.00    0.60    --  -86.25  57.00   0.00   51
 29  ω    -43.00 -17.00   1.00    0.60    --  -86.25  38.00 -30.00   26
 30  ω    -43.00 -18.00   1.00    0.60    --  -86.25  38.00-180.00   25
 31  ω   -119.00 -94.00   1.00    0.10    --  -48.45 -62.00  33.00   25
 32  ω    -87.00 -32.00   1.00    0.10    --  -48.45 -62.00  33.00   55
 33  ω   -109.00 -84.00   1.00    0.60    --  -86.25 -62.00  33.00   25
 34  ω   -143.00-114.00   1.00    0.60    --  -86.25 -62.00  33.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1382470000
_diffrn_orient_matrix_UB_12      -0.0544656000
_diffrn_orient_matrix_UB_13      -0.0204602000
_diffrn_orient_matrix_UB_21      0.0172152000
_diffrn_orient_matrix_UB_22      -0.0843674000
_diffrn_orient_matrix_UB_23      0.0968551000
_diffrn_orient_matrix_UB_31      -0.1063676000
_diffrn_orient_matrix_UB_32      -0.1069458000
_diffrn_orient_matrix_UB_33      -0.0940744000
_diffrn_radiation_collimation    0.3
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11182
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.919
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_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     307
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0349
_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)+(0.0439P)²+0.2193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3565
_reflns_number_total             4003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00636c2.cif
_cod_data_source_block           200912c
_cod_depositor_comments
'Adding full bibliography for 7158213--7158214.cif.'
_cod_original_cell_volume        1134.28(7)
_cod_database_code               7158214
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         CN
_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   0.993
_shelx_estimated_absorpt_t_min   0.980
_diffrn_oxdiff_digest_frames
;
0124cea257839cf4f32f8bbb631c3f184a01496e42f
;
_diffrn_oxdiff_digest_hkl
;
0128a54342d866389c40f9221648549278ec34
;
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N17(H17), C8(H8), C3(H3), C16(H16), C15(H15), C33(H33), C9(H9), C34(H34),
 C32(H32), C13(H13), C30(H30), C31(H31), C14(H14), C23(H23), C6(H6), C4(H4),
 C7(H7), C25(H25), C27(H27), C26(H26), C24(H24)
;
_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.717
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
O28 O 0.40236(10) 0.45736(8) 0.27102(8) 0.0340(2) Uani 1 1 d . . . . .
C11 C 0.41965(13) 0.28346(11) 0.08941(10) 0.0240(2) Uani 1 1 d . . . . .
O19 O 0.72307(10) 0.01535(8) 0.31096(7) 0.0339(2) Uani 1 1 d . . . . .
C10 C 0.69144(13) 0.38128(10) 0.14573(9) 0.0235(2) Uani 1 1 d . . . . .
N17 N 0.55002(12) 0.12138(9) 0.19556(9) 0.0304(2) Uani 1 1 d . . . . .
H17 H 0.6162 0.1833 0.2376 0.037 Uiso 1 1 calc R . . . .
C8 C 0.85176(15) 0.29949(12) 0.04253(11) 0.0342(3) Uani 1 1 d . . . . .
H8 H 0.8657 0.2410 -0.0150 0.041 Uiso 1 1 calc R . . . .
O21 O 0.50390(11) -0.09406(8) 0.18148(8) 0.0402(2) Uani 1 1 d . . . . .
C3 C 0.65578(14) 0.56095(11) 0.32045(10) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.6426 0.6206 0.3776 0.034 Uiso 1 1 calc R . . . .
C16 C 0.29418(14) 0.32081(11) 0.00253(10) 0.0290(3) Uani 1 1 d . . . . .
H16 H 0.2921 0.4057 -0.0090 0.035 Uiso 1 1 calc R . . . .
C2 C 0.53564(13) 0.46851(10) 0.24988(10) 0.0253(2) Uani 1 1 d . . . . .
C12 C 0.42089(13) 0.15536(11) 0.10608(10) 0.0256(2) Uani 1 1 d . . . . .
C29 C 0.35415(13) 0.56614(11) 0.31779(10) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.54998(13) 0.37940(10) 0.16350(9) 0.0230(2) Uani 1 1 d . . . . .
C15 C 0.17188(14) 0.23389(12) -0.06743(11) 0.0334(3) Uani 1 1 d . . . . .
H15 H 0.0888 0.2602 -0.1254 0.040 Uiso 1 1 calc R . . . .
C5 C 0.81342(13) 0.47386(10) 0.21750(10) 0.0251(2) Uani 1 1 d . . . . .
C33 C 0.27517(15) 0.77556(13) 0.30867(13) 0.0410(3) Uani 1 1 d . . . . .
H33 H 0.2599 0.8481 0.2721 0.049 Uiso 1 1 calc R . . . .
C9 C 0.71506(14) 0.29449(11) 0.05746(10) 0.0288(3) Uani 1 1 d . . . . .
H9 H 0.6370 0.2335 0.0092 0.035 Uiso 1 1 calc R . . . .
C34 C 0.33324(14) 0.67289(12) 0.26287(11) 0.0343(3) Uani 1 1 d . . . . .
H34 H 0.3576 0.6762 0.1961 0.041 Uiso 1 1 calc R . . . .
C32 C 0.23988(15) 0.77058(13) 0.40833(13) 0.0430(3) Uani 1 1 d . . . . .
H32 H 0.2016 0.8399 0.4390 0.052 Uiso 1 1 calc R . . . .
C13 C 0.29792(14) 0.06793(11) 0.03605(11) 0.0320(3) Uani 1 1 d . . . . .
H13 H 0.2986 -0.0170 0.0471 0.038 Uiso 1 1 calc R . . . .
C18 C 0.58348(13) 0.00420(11) 0.22399(10) 0.0267(2) Uani 1 1 d . . . . .
C30 C 0.31901(14) 0.55889(13) 0.41722(11) 0.0334(3) Uani 1 1 d . . . . .
H30 H 0.3336 0.4860 0.4533 0.040 Uiso 1 1 calc R . . . .
C20 C 0.78609(15) -0.10231(12) 0.34400(11) 0.0337(3) Uani 1 1 d . . . . .
H20A H 0.8888 -0.1005 0.3443 0.040 Uiso 1 1 calc R . . . .
H20B H 0.7256 -0.1731 0.2855 0.040 Uiso 1 1 calc R . . . .
C31 C 0.26143(15) 0.66272(14) 0.46228(12) 0.0406(3) Uani 1 1 d . . . . .
H31 H 0.2373 0.6594 0.5292 0.049 Uiso 1 1 calc R . . . .
C14 C 0.17475(14) 0.10808(12) -0.05006(11) 0.0343(3) Uani 1 1 d . . . . .
H14 H 0.0930 0.0496 -0.0967 0.041 Uiso 1 1 calc R . . . .
C23 C 0.92179(15) -0.15286(12) 0.54832(11) 0.0347(3) Uani 1 1 d . . . . .
H23 H 1.0101 -0.1547 0.5317 0.042 Uiso 1 1 calc R . . . .
C22 C 0.78923(14) -0.12270(10) 0.46441(10) 0.0280(3) Uani 1 1 d . . . . .
C6 C 0.95174(13) 0.47683(11) 0.19803(11) 0.0302(3) Uani 1 1 d . . . . .
H6 H 1.0309 0.5380 0.2441 0.036 Uiso 1 1 calc R . . . .
C4 C 0.79098(13) 0.56250(11) 0.30468(10) 0.0279(3) Uani 1 1 d . . . . .
H4 H 0.8701 0.6230 0.3521 0.034 Uiso 1 1 calc R . . . .
C7 C 0.97114(14) 0.39160(13) 0.11282(11) 0.0345(3) Uani 1 1 d . . . . .
H7 H 1.0630 0.3944 0.1013 0.041 Uiso 1 1 calc R . . . .
C25 C 0.79454(19) -0.17737(15) 0.68278(13) 0.0476(4) Uani 1 1 d . . . . .
H25 H 0.7959 -0.1962 0.7553 0.057 Uiso 1 1 calc R . . . .
C27 C 0.65919(15) -0.11869(12) 0.49162(12) 0.0368(3) Uani 1 1 d . . . . .
H27 H 0.5695 -0.0975 0.4367 0.044 Uiso 1 1 calc R . . . .
C26 C 0.66211(17) -0.14610(14) 0.59999(13) 0.0452(3) Uani 1 1 d . . . . .
H26 H 0.5742 -0.1434 0.6172 0.054 Uiso 1 1 calc R . . . .
C24 C 0.92464(18) -0.18041(15) 0.65690(13) 0.0463(3) Uani 1 1 d . . . . .
H24 H 1.0144 -0.2009 0.7123 0.056 Uiso 1 1 calc R . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O28 C29 118.57(9) . . ?
C16 C11 C12 118.75(10) . . ?
C16 C11 C1 120.04(10) . . ?
C12 C11 C1 121.21(10) . . ?
C18 O19 C20 116.45(9) . . ?
C5 C10 C1 119.68(10) . . ?
C9 C10 C1 122.27(10) . . ?
C9 C10 C5 118.04(10) . . ?
C12 N17 H17 115.7 . . ?
C18 N17 H17 115.7 . . ?
C18 N17 C12 128.59(9) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.03(11) . . ?
C7 C8 H8 119.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.80(10) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.25(11) . . ?
C15 C16 H16 119.4 . . ?
O28 C2 C3 121.01(10) . . ?
C1 C2 O28 116.91(10) . . ?
C1 C2 C3 121.89(10) . . ?
C11 C12 N17 117.01(10) . . ?
C13 C12 C11 120.08(11) . . ?
C13 C12 N17 122.90(11) . . ?
C34 C29 O28 121.29(10) . . ?
C34 C29 C30 121.63(11) . . ?
C30 C29 O28 116.95(11) . . ?
C10 C1 C11 120.94(9) . . ?
C2 C1 C11 120.48(10) . . ?
C2 C1 C10 118.58(10) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.35(12) . . ?
C14 C15 H15 120.3 . . ?
C6 C5 C10 119.43(10) . . ?
C6 C5 C4 121.76(10) . . ?
C4 C5 C10 118.79(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.39(13) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.69(11) . . ?
C8 C9 H9 119.7 . . ?
C29 C34 C33 118.95(12) . . ?
C29 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.92(12) . . ?
C31 C32 H32 120.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.77(11) . . ?
C14 C13 H13 120.1 . . ?
O19 C18 N17 108.43(9) . . ?
O21 C18 O19 124.77(11) . . ?
O21 C18 N17 126.79(11) . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.73(13) . . ?
C31 C30 H30 120.6 . . ?
O19 C20 H20A 109.3 . . ?
O19 C20 H20B 109.3 . . ?
O19 C20 C22 111.82(10) . . ?
H20A C20 H20B 107.9 . . ?
C22 C20 H20A 109.3 . . ?
C22 C20 H20B 109.3 . . ?
C32 C31 C30 120.39(12) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C15 C14 C13 120.79(11) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.90(12) . . ?
C24 C23 H23 119.6 . . ?
C23 C22 C20 119.90(11) . . ?
C23 C22 C27 118.67(12) . . ?
C27 C22 C20 121.33(11) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.10(11) . . ?
C7 C6 H6 119.5 . . ?
C3 C4 C5 121.26(10) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.70(11) . . ?
C6 C7 H7 120.2 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.43(13) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.41(13) . . ?
C26 C27 H27 119.8 . . ?
C25 C26 C27 120.54(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.05(14) . . ?
C25 C24 H24 120.0 . . ?
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
O28 C2 1.3798(14) . ?
O28 C29 1.3927(14) . ?
C11 C16 1.3895(17) . ?
C11 C12 1.4018(16) . ?
C11 C1 1.4973(15) . ?
O19 C18 1.3537(14) . ?
O19 C20 1.4482(14) . ?
C10 C1 1.4319(16) . ?
C10 C5 1.4253(16) . ?
C10 C9 1.4179(16) . ?
N17 H17 0.8600 . ?
N17 C12 1.4113(15) . ?
N17 C18 1.3543(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.3705(17) . ?
C8 C7 1.4044(18) . ?
O21 C18 1.2024(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.4112(16) . ?
C3 C4 1.3614(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.3877(17) . ?
C2 C1 1.3773(16) . ?
C12 C13 1.3946(16) . ?
C29 C34 1.3753(19) . ?
C29 C30 1.3823(17) . ?
C15 H15 0.9300 . ?
C15 C14 1.3800(19) . ?
C5 C6 1.4128(16) . ?
C5 C4 1.4142(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.3879(19) . ?
C33 C32 1.382(2) . ?
C9 H9 0.9300 . ?
C34 H34 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.380(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.3847(18) . ?
C30 H30 0.9300 . ?
C30 C31 1.3905(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.5056(17) . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.3843(18) . ?
C23 C24 1.3868(19) . ?
C22 C27 1.3875(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.3630(18) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.382(2) . ?
C25 C24 1.379(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(2) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O28 C2 C1 C11 5.58(16) . . . . ?
O28 C2 C1 C10 -174.88(9) . . . . ?
O28 C29 C34 C33 175.65(11) . . . . ?
O28 C29 C30 C31 -176.05(11) . . . . ?
C11 C16 C15 C14 0.23(18) . . . . ?
C11 C12 C13 C14 0.08(17) . . . . ?
O19 C20 C22 C23 -130.02(12) . . . . ?
O19 C20 C22 C27 53.49(15) . . . . ?
C10 C5 C6 C7 -0.87(18) . . . . ?
C10 C5 C4 C3 -0.28(17) . . . . ?
N17 C12 C13 C14 179.88(11) . . . . ?
C3 C2 C1 C11 -179.40(10) . . . . ?
C3 C2 C1 C10 0.15(17) . . . . ?
C16 C11 C12 N17 -179.70(10) . . . . ?
C16 C11 C12 C13 0.11(16) . . . . ?
C16 C11 C1 C10 -106.76(12) . . . . ?
C16 C11 C1 C2 72.78(14) . . . . ?
C16 C15 C14 C13 -0.03(18) . . . . ?
C2 O28 C29 C34 55.51(15) . . . . ?
C2 O28 C29 C30 -128.56(11) . . . . ?
C2 C3 C4 C5 0.80(18) . . . . ?
C12 C11 C16 C15 -0.27(17) . . . . ?
C12 C11 C1 C10 73.49(14) . . . . ?
C12 C11 C1 C2 -106.98(13) . . . . ?
C12 N17 C18 O19 176.47(10) . . . . ?
C12 N17 C18 O21 -4.3(2) . . . . ?
C12 C13 C14 C15 -0.12(18) . . . . ?
C29 O28 C2 C3 30.67(16) . . . . ?
C29 O28 C2 C1 -154.26(10) . . . . ?
C29 C30 C31 C32 0.07(19) . . . . ?
C1 C11 C16 C15 179.97(10) . . . . ?
C1 C11 C12 N17 0.06(15) . . . . ?
C1 C11 C12 C13 179.87(10) . . . . ?
C1 C10 C5 C6 -178.78(10) . . . . ?
C1 C10 C5 C4 -0.30(16) . . . . ?
C1 C10 C9 C8 179.66(11) . . . . ?
C5 C10 C1 C11 179.91(10) . . . . ?
C5 C10 C1 C2 0.36(16) . . . . ?
C5 C10 C9 C8 0.40(17) . . . . ?
C5 C6 C7 C8 0.33(19) . . . . ?
C33 C32 C31 C30 0.2(2) . . . . ?
C9 C10 C1 C11 0.65(16) . . . . ?
C9 C10 C1 C2 -178.89(11) . . . . ?
C9 C10 C5 C6 0.50(16) . . . . ?
C9 C10 C5 C4 178.98(10) . . . . ?
C9 C8 C7 C6 0.6(2) . . . . ?
C34 C29 C30 C31 -0.13(18) . . . . ?
C34 C33 C32 C31 -0.4(2) . . . . ?
C32 C33 C34 C29 0.38(19) . . . . ?
C18 O19 C20 C22 -108.87(12) . . . . ?
C18 N17 C12 C11 -175.30(11) . . . . ?
C18 N17 C12 C13 4.89(19) . . . . ?
C30 C29 C34 C33 -0.10(18) . . . . ?
C20 O19 C18 N17 -173.24(10) . . . . ?
C20 O19 C18 O21 7.56(17) . . . . ?
C20 C22 C27 C26 175.65(12) . . . . ?
C23 C22 C27 C26 -0.88(18) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C22 C27 C26 C25 0.2(2) . . . . ?
C6 C5 C4 C3 178.16(11) . . . . ?
C4 C3 C2 O28 174.09(11) . . . . ?
C4 C3 C2 C1 -0.74(18) . . . . ?
C4 C5 C6 C7 -179.30(12) . . . . ?
C7 C8 C9 C10 -0.96(19) . . . . ?
C26 C25 C24 C23 -0.3(2) . . . . ?
C24 C23 C22 C20 -175.65(12) . . . . ?
C24 C23 C22 C27 0.93(19) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
