#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:38:37 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268604 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128675.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_7128675
loop_
_publ_author_name
'Sun, Lincong'
'Liu, Bingxian'
'Zhao, Yanlian'
'Chang, Junbiao'
'Kong, Lingheng'
'Wang, Fen'
'Deng, Wei-Qiao'
'Li, Xingwei'
_publ_section_title
;
 Rhodium(iii)-catalyzed asymmetric [4+1] spiroannulations of O-pivaloyl
 oximes with α-diazo compounds.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8268
_journal_page_last               8271
_journal_paper_doi               10.1039/d1cc02888j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C23 H20 N2 O2'
_chemical_formula_sum            'C23 H20 N2 O2'
_chemical_formula_weight         356.41
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc27m1nl
_audit_creation_date             2021-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-29 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.516(4)
_cell_angle_beta                 103.384(4)
_cell_angle_gamma                98.725(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5174(4)
_cell_length_b                   10.7513(5)
_cell_length_c                   10.7978(6)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1870
_cell_measurement_theta_min      5.7780
_cell_volume                     949.80(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -78.00   1.00    1.00    --  -35.62-150.00-134.00   25
  2  ω    -68.00 -43.00   1.00    1.00    --  -35.62 123.00 108.00   25
  3  ω    -83.00 -56.00   1.00    1.00    --  -35.62 150.00 -89.00   27
  4  ω     36.00  88.00   1.00    1.00    --   35.62-123.00  27.00   52
  5  ω     74.00 101.00   1.00    1.00    --   35.62-150.00-134.00   27
  6  ω    114.00 140.00   1.00    1.47    --  107.12 123.00 108.00   26
  7  ω    101.00 126.00   1.00    1.47    --  107.12 150.00 -89.00   25
  8  ω     78.00 135.00   1.00    1.47    --  107.12-150.00-134.00   57
  9  ω     56.00 113.00   1.00    1.47    --  107.12-123.00  27.00   57
 10  ω    -64.00  33.00   1.00    1.00    --  -35.62  19.00  60.00   97
 11  ω    -63.00 -36.00   1.00    1.00    --  -35.62-178.00   0.00   27
 12  ω    -99.00 -19.00   1.00    1.00    --  -35.62 -57.00-120.00   80
 13  ω    -34.00  -6.00   1.00    1.00    --   35.62 -38.00 120.00   28
 14  ω     -5.00  54.00   1.00    1.00    --   35.62 -38.00 120.00   59
 15  ω     77.00 108.00   1.00    1.00    --   35.62 178.00 -60.00   31
 16  ω     60.00 107.00   1.00    1.00    --   35.62 178.00-180.00   47
 17  ω     90.00 174.00   1.00    1.47    --  107.12  61.00 150.00   84
 18  ω     44.00 101.00   1.00    1.47    --  107.12-111.00 -90.00   57
 19  ω     99.00 124.00   1.00    1.47    --  107.12 -45.00   0.00   25
 20  ω     57.00  83.00   1.00    1.47    --  107.12 -95.00-180.00   26
 21  ω     73.00 109.00   1.00    1.47    --  107.12 -95.00  30.00   36
 22  ω     95.00 120.00   1.00    1.47    --  107.12  45.00 -90.00   25
 23  ω    151.00 176.00   1.00    1.47    --  107.12  45.00 -90.00   25
 24  ω    124.00 177.00   1.00    1.47    --  107.12 111.00  60.00   53
 25  ω     73.00 124.00   1.00    1.47    --  107.12 -30.00  90.00   51
 26  ω     88.00 118.00   1.00    1.47    --  107.12 -61.00   0.00   30
 27  ω     40.00  70.00   1.00    1.47    --  107.12 -61.00   0.00   30
 28  ω     64.00  90.00   1.00    1.47    --  107.12 -45.00-150.00   26
 29  ω     93.00 124.00   1.00    1.47    --  107.12 -45.00-150.00   31
 30  ω     94.00 175.00   1.00    1.47    --  107.12  45.00  90.00   81
 31  ω    101.00 170.00   1.00    1.47    --  107.12 111.00 -30.00   69
 32  ω     42.00  82.00   1.00    1.47    --  107.12 -45.00   0.00   40
 33  ω    103.00 142.00   1.00    1.47    --  107.12 111.00 -90.00   39
 34  ω     95.00 172.00   1.00    1.47    --  107.12  61.00  30.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0653914000
_diffrn_orient_matrix_UB_12      -0.0541582000
_diffrn_orient_matrix_UB_13      -0.1071825000
_diffrn_orient_matrix_UB_21      -0.0757688000
_diffrn_orient_matrix_UB_22      -0.1338735000
_diffrn_orient_matrix_UB_23      0.0256909000
_diffrn_orient_matrix_UB_31      -0.1594866000
_diffrn_orient_matrix_UB_32      0.0143130000
_diffrn_orient_matrix_UB_33      -0.0969815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.488
_diffrn_reflns_theta_min         4.165
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (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    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0783P)²+0.4151P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3095
_reflns_number_total             3614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02888j2.cif
_cod_data_source_block           slc-20210326
_cod_depositor_comments
'Adding full bibliography for 7128674--7128676.cif.'
_cod_database_code               7128675
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 H1 O1 N1'
_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   0.939
_shelx_estimated_absorpt_t_min   0.883
_diffrn_oxdiff_digest_frames
;
01ce9bc04c9b19a2704d46364866ea1d8c000279978
;
_diffrn_oxdiff_digest_hkl
;
01276f7eea2229018960702f9e1cd0dffbe6c8
;
_reflns_odcompleteness_completeness 99.91
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N19(H19), C16(H16), C15(H15), C7(H7), C13(H13), C14(H14), C4(H4),
 C6(H6), C23(H23), C5(H5), C27(H27), C26(H26), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.679
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
O20 O 0.55178(17) 0.92105(13) 0.37089(12) 0.0462(4) Uani 1 1 d . . . . .
N10 N 0.5757(2) 0.85853(16) 0.57003(15) 0.0453(4) Uani 1 1 d . . . . .
H10 H 0.5396 0.9260 0.5858 0.054 Uiso 1 1 calc R . . . .
N19 N 0.5451(2) 0.79201(18) 0.13541(16) 0.0505(4) Uani 1 1 d . . . . .
H19 H 0.5556 0.8453 0.1978 0.061 Uiso 1 1 calc R . . . .
O18 O 0.6804(2) 0.6586(2) 0.05097(17) 0.0777(6) Uani 1 1 d . . . . .
C1 C 0.5922(2) 0.84374(16) 0.45305(17) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.6645(2) 0.73185(16) 0.41809(16) 0.0339(4) Uani 1 1 d . . . . .
H2 H 0.5846 0.6853 0.3462 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8176(2) 0.78085(15) 0.37063(17) 0.0347(4) Uani 1 1 d . . . . .
C3 C 0.6988(2) 0.64058(16) 0.52331(18) 0.0379(4) Uani 1 1 d . . . . .
C8 C 0.6698(2) 0.66014(18) 0.64227(18) 0.0423(4) Uani 1 1 d . . . . .
C12 C 0.8218(2) 0.77589(18) 0.24236(18) 0.0416(4) Uani 1 1 d . . . . .
C16 C 0.9601(2) 0.82899(17) 0.4604(2) 0.0431(4) Uani 1 1 d . . . . .
H16 H 0.9585 0.8332 0.5462 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6753(3) 0.7336(2) 0.13444(18) 0.0479(5) Uani 1 1 d . . . . .
C22 C 0.3935(3) 0.7741(2) 0.04398(19) 0.0523(5) Uani 1 1 d . . . . .
C15 C 1.1046(2) 0.87091(19) 0.4242(2) 0.0536(5) Uani 1 1 d . . . . .
H15 H 1.1978 0.9052 0.4852 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7018(3) 0.5707(2) 0.7340(2) 0.0554(5) Uani 1 1 d . . . . .
H7 H 0.6816 0.5831 0.8139 0.067 Uiso 1 1 calc R . . . .
C13 C 0.9706(3) 0.8132(2) 0.2079(2) 0.0541(5) Uani 1 1 d . . . . .
H13 H 0.9752 0.8051 0.1230 0.065 Uiso 1 1 calc R . . . .
C14 C 1.1098(3) 0.8616(2) 0.2981(3) 0.0588(6) Uani 1 1 d . . . . .
H14 H 1.2071 0.8880 0.2739 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6097(3) 0.7770(2) 0.67726(19) 0.0571(6) Uani 1 1 d . . . . .
H9 H 0.6987 0.8246 0.7424 0.069 Uiso 1 1 calc R . . . .
C4 C 0.7610(3) 0.5331(2) 0.4986(2) 0.0580(6) Uani 1 1 d . . . . .
H4 H 0.7814 0.5196 0.4190 0.070 Uiso 1 1 calc R . . . .
C6 C 0.7625(3) 0.4647(2) 0.7081(2) 0.0611(6) Uani 1 1 d . . . . .
H6 H 0.7829 0.4057 0.7699 0.073 Uiso 1 1 calc R . . . .
C23 C 0.3204(3) 0.6562(3) -0.0100(2) 0.0688(7) Uani 1 1 d . . . . .
H23 H 0.3710 0.5861 0.0121 0.083 Uiso 1 1 calc R . . . .
C5 C 0.7930(4) 0.4463(2) 0.5902(3) 0.0711(7) Uani 1 1 d . . . . .
H5 H 0.8352 0.3752 0.5724 0.085 Uiso 1 1 calc R . . . .
C27 C 0.3179(3) 0.8771(3) 0.0107(3) 0.0684(7) Uani 1 1 d . . . . .
H27 H 0.3665 0.9561 0.0479 0.082 Uiso 1 1 calc R . . . .
C26 C 0.1691(4) 0.8637(4) -0.0782(3) 0.0956(11) Uani 1 1 d . . . . .
H26 H 0.1179 0.9335 -0.1004 0.115 Uiso 1 1 calc R . . . .
C24 C 0.1714(4) 0.6438(4) -0.0972(3) 0.0967(11) Uani 1 1 d . . . . .
H24 H 0.1203 0.5644 -0.1320 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0979(4) 0.7468(5) -0.1332(4) 0.1088(13) Uani 1 1 d . . . . .
H25 H 0.0000 0.7376 -0.1948 0.131 Uiso 1 1 calc R . . . .
C21 C 0.4670(6) 0.7546(4) 0.7321(4) 0.1239(17) Uani 1 1 d . . . . .
H21A H 0.4423 0.8338 0.7577 0.186 Uiso 1 1 calc GR . . . .
H21B H 0.4898 0.7040 0.8050 0.186 Uiso 1 1 calc GR . . . .
H21C H 0.3752 0.7114 0.6697 0.186 Uiso 1 1 calc GR . . . .
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
C1 N10 H10 115.3 . . ?
C1 N10 C9 129.39(16) . . ?
C9 N10 H10 115.3 . . ?
C17 N19 H19 116.7 . . ?
C17 N19 C22 126.57(18) . . ?
C22 N19 H19 116.7 . . ?
O20 C1 N10 121.28(16) . . ?
O20 C1 C2 119.42(15) . . ?
N10 C1 C2 119.28(15) . . ?
C1 C2 H2 107.2 . . ?
C1 C2 C11 108.47(14) . . ?
C11 C2 H2 107.2 . . ?
C3 C2 C1 114.46(14) . . ?
C3 C2 H2 107.2 . . ?
C3 C2 C11 111.90(14) . . ?
C12 C11 C2 123.02(16) . . ?
C16 C11 C2 118.24(16) . . ?
C16 C11 C12 118.71(17) . . ?
C8 C3 C2 122.39(16) . . ?
C8 C3 C4 119.10(18) . . ?
C4 C3 C2 118.51(17) . . ?
C3 C8 C7 119.21(18) . . ?
C3 C8 C9 121.88(17) . . ?
C7 C8 C9 118.89(18) . . ?
C11 C12 C17 124.51(17) . . ?
C11 C12 C13 119.40(19) . . ?
C13 C12 C17 116.09(18) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.18(19) . . ?
C15 C16 H16 119.4 . . ?
N19 C17 C12 114.24(17) . . ?
O18 C17 N19 124.3(2) . . ?
O18 C17 C12 121.3(2) . . ?
C23 C22 N19 121.6(2) . . ?
C27 C22 N19 118.4(2) . . ?
C27 C22 C23 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
N10 C9 C8 112.34(16) . . ?
N10 C9 H9 106.8 . . ?
C8 C9 H9 106.8 . . ?
C21 C9 N10 108.8(2) . . ?
C21 C9 C8 115.0(2) . . ?
C21 C9 H9 106.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C22 C27 H27 119.9 . . ?
C22 C27 C26 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O20 C1 1.247(2) . ?
N10 H10 0.8600 . ?
N10 C1 1.314(2) . ?
N10 C9 1.461(3) . ?
N19 H19 0.8600 . ?
N19 C17 1.356(3) . ?
N19 C22 1.418(3) . ?
O18 C17 1.216(2) . ?
C1 C2 1.514(2) . ?
C2 H2 0.9800 . ?
C2 C11 1.532(2) . ?
C2 C3 1.514(2) . ?
C11 C12 1.394(3) . ?
C11 C16 1.392(3) . ?
C3 C8 1.383(3) . ?
C3 C4 1.391(3) . ?
C8 C7 1.397(3) . ?
C8 C9 1.503(3) . ?
C12 C17 1.506(3) . ?
C12 C13 1.405(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.388(3) . ?
C22 C23 1.383(4) . ?
C22 C27 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.377(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C9 H9 0.9800 . ?
C9 C21 1.460(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C5 H5 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.388(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(6) . ?
C25 H25 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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
O20 C1 C2 C11 57.9(2) . . . . ?
O20 C1 C2 C3 -176.40(16) . . . . ?
N10 C1 C2 C11 -121.03(18) . . . . ?
N10 C1 C2 C3 4.7(2) . . . . ?
N19 C22 C23 C24 179.0(2) . . . . ?
N19 C22 C27 C26 -179.8(2) . . . . ?
C1 N10 C9 C8 -0.9(3) . . . . ?
C1 N10 C9 C21 -129.3(3) . . . . ?
C1 C2 C11 C12 -105.22(18) . . . . ?
C1 C2 C11 C16 76.75(19) . . . . ?
C1 C2 C3 C8 -1.5(2) . . . . ?
C1 C2 C3 C4 178.21(18) . . . . ?
C2 C11 C12 C17 5.8(3) . . . . ?
C2 C11 C12 C13 -174.75(16) . . . . ?
C2 C11 C16 C15 177.76(16) . . . . ?
C2 C3 C8 C7 178.89(18) . . . . ?
C2 C3 C8 C9 -3.1(3) . . . . ?
C2 C3 C4 C5 -179.3(2) . . . . ?
C11 C2 C3 C8 122.44(18) . . . . ?
C11 C2 C3 C4 -57.9(2) . . . . ?
C11 C12 C17 N19 51.4(3) . . . . ?
C11 C12 C17 O18 -132.7(2) . . . . ?
C11 C12 C13 C14 -4.0(3) . . . . ?
C11 C16 C15 C14 -2.0(3) . . . . ?
C3 C2 C11 C12 127.57(18) . . . . ?
C3 C2 C11 C16 -50.5(2) . . . . ?
C3 C8 C7 C6 0.5(3) . . . . ?
C3 C8 C9 N10 4.3(3) . . . . ?
C3 C8 C9 C21 129.4(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C8 C3 C4 C5 0.4(4) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C16 C11 C12 C17 -176.18(17) . . . . ?
C16 C11 C12 C13 3.3(3) . . . . ?
C16 C15 C14 C13 1.4(3) . . . . ?
C17 N19 C22 C23 39.0(3) . . . . ?
C17 N19 C22 C27 -142.0(2) . . . . ?
C17 C12 C13 C14 175.55(19) . . . . ?
C22 N19 C17 O18 2.1(4) . . . . ?
C22 N19 C17 C12 177.89(19) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C22 C27 C26 C25 -0.2(5) . . . . ?
C7 C8 C9 N10 -177.7(2) . . . . ?
C7 C8 C9 C21 -52.6(3) . . . . ?
C7 C6 C5 C4 -0.7(4) . . . . ?
C13 C12 C17 N19 -128.1(2) . . . . ?
C13 C12 C17 O18 47.9(3) . . . . ?
C9 N10 C1 O20 177.5(2) . . . . ?
C9 N10 C1 C2 -3.7(3) . . . . ?
C9 C8 C7 C6 -177.6(2) . . . . ?
C4 C3 C8 C7 -0.8(3) . . . . ?
C4 C3 C8 C9 177.2(2) . . . . ?
C23 C22 C27 C26 -0.8(4) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C27 C22 C23 C24 0.0(4) . . . . ?
C27 C26 C25 C24 2.0(6) . . . . ?
