#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:49:14 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159395.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_7159395
loop_
_publ_author_name
'Debnath, Shubham'
'Chauhan, Sachin'
'Kumara Swamy, K. C.'
_publ_section_title
;
 (3 + 3) Annulation of acetoxy allenoates with enolisable carbonyl
 substrates leading to fused pyrans.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5021
_journal_page_last               5032
_journal_paper_doi               10.1039/d3ob00597f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H28 N2 O3'
_chemical_formula_sum            'C36 H28 N2 O3'
_chemical_formula_weight         536.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-10
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                100.268(3)
_cell_angle_beta                 113.577(3)
_cell_angle_gamma                98.024(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5236(3)
_cell_length_b                   11.4554(5)
_cell_length_c                   12.9859(4)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      21.3200
_cell_measurement_theta_min      2.1110
_cell_volume                     1372.68(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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    -63.00  98.00   0.50    4.00    --   16.22   9.00  -0.00  322
  2  ω     13.00  43.00   0.50    4.00    --  -15.60-131.00 -19.25   60
  3  ω     10.00  71.00   0.50    4.00    --   16.22-125.00   0.00  122
  4  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00  60.00  116
  5  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00 120.00  116
  6  ω    -54.00  41.00   0.50    4.00    --   16.22 -45.00  90.00  190
  7  ω     -8.00  86.00   0.50    4.00    --   16.22  45.00  60.00  188
  8  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00 -60.00  116
  9  ω     10.00  71.00   0.50    4.00    --   16.22-125.00-120.00  122
 10  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00-150.00  116
 11  ω    -65.00  95.00   0.50    4.00    --   16.22  -9.00-175.00  320
 12  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00 -60.00  120
 13  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00-120.00  120
 14  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00-150.00  120
 15  ω    -97.00  63.00   0.50    4.00    --  -15.60  -9.00-175.00  320
 16  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00 -30.00  120
 17  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00   0.00  120
 18  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00  60.00  120
 19  ω    -95.00  66.00   0.50    4.00    --  -15.60   9.00  -0.00  322
 20  ω    -86.00   9.00   0.50    4.00    --  -15.60 -45.00 150.00  190
 21  ω    -89.00   9.00   0.50    4.00    --  -15.60 -30.00   0.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556001000
_diffrn_orient_matrix_UB_12      -0.0276897000
_diffrn_orient_matrix_UB_13      -0.0016998000
_diffrn_orient_matrix_UB_21      -0.0411481000
_diffrn_orient_matrix_UB_22      -0.0575873000
_diffrn_orient_matrix_UB_23      -0.0061077000
_diffrn_orient_matrix_UB_31      -0.0306018000
_diffrn_orient_matrix_UB_32      -0.0102828000
_diffrn_orient_matrix_UB_33      -0.0613562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2935
_diffrn_reflns_av_unetI/netI     0.2577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.068
_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     371
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.2760
_refine_ls_R_factor_gt           0.1228
_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)+(0.0635P)²+3.2528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.4444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1591
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00597f2.cif
_cod_data_source_block           Compound8al
_cod_depositor_comments
'Adding full bibliography for 7159392--7159395.cif.'
_cod_original_cell_volume        1372.67(9)
_cod_database_code               7159395
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_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   0.992
_shelx_estimated_absorpt_t_min   0.984
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4), C27(H27), C30(H30), C12(H12), C20(H20), C11(H11), C28(H28),
 C23(H23), C22(H22), C8(H8), C29(H29), C21(H21), C14(H14), C10(H10), C18(H18),
 C15(H15), C9(H9), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_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 4.910
_oxdiff_exptl_absorpt_empirical_full_min 0.291
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
O1 O 0.4215(6) 0.2403(7) 0.7544(5) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.6436(7) 0.3814(9) 0.8372(5) 0.068(2) Uani 1 1 d . . . . .
N2 N 0.6973(7) 0.5047(9) 0.8822(5) 0.073(2) Uani 1 1 d . . . . .
O2 O 0.3249(8) -0.0319(8) 0.6267(6) 0.105(3) Uani 1 1 d . . . . .
C31 C 0.1650(7) 0.6229(9) 0.7371(6) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.2410(7) 0.5218(9) 0.5974(6) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.1734(8) 0.5905(9) 0.5208(6) 0.065(3) Uani 1 1 d . . . . .
C26 C 0.0993(8) 0.6930(10) 0.6598(6) 0.071(3) Uani 1 1 d . . . . .
C7 C 0.7388(9) 0.3052(12) 0.8302(6) 0.070(3) Uani 1 1 d . . . . .
C32 C 0.2361(7) 0.5379(9) 0.7068(6) 0.059(3) Uani 1 1 d . . . . .
C6 C 0.5006(8) 0.3550(12) 0.8033(6) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.4584(8) 0.4581(10) 0.8237(6) 0.064(3) Uani 1 1 d . . . . .
C1 C 0.5851(9) 0.5541(11) 0.8733(6) 0.069(3) Uani 1 1 d . . . . .
C3 C 0.3028(8) 0.4548(10) 0.7888(6) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.293325 0.483184 0.860627 0.085 Uiso 1 1 calc R . . . .
C25 C 0.1030(8) 0.6747(9) 0.5516(6) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.058067 0.718959 0.500005 0.084 Uiso 1 1 calc R . . . .
C4 C 0.2211(9) 0.3258(12) 0.7373(7) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.122794 0.310942 0.711351 0.091 Uiso 1 1 calc R . . . .
O3 O 0.1727(9) 0.0357(8) 0.4865(6) 0.129(3) Uani 1 1 d . . . . .
C27 C 0.0280(8) 0.7803(10) 0.6899(7) 0.078(3) Uani 1 1 d . . . . .
H27 H -0.013946 0.825455 0.638170 0.094 Uiso 1 1 calc R . . . .
C5 C 0.2761(8) 0.2301(12) 0.7252(7) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.1496(8) 0.6444(10) 0.8444(6) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.186723 0.598330 0.896711 0.089 Uiso 1 1 calc R . . . .
C12 C 0.8811(8) 0.3622(10) 0.8694(6) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.910865 0.446583 0.897887 0.089 Uiso 1 1 calc R . . . .
C33 C 0.1985(9) 0.0998(10) 0.6796(7) 0.084(3) Uani 1 1 d . . . . .
H33A H 0.096808 0.094998 0.648665 0.101 Uiso 1 1 calc R . . . .
H33B H 0.224024 0.060910 0.743244 0.101 Uiso 1 1 calc R . . . .
C20 C 0.3086(8) 0.4343(9) 0.5574(6) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.350756 0.384800 0.604099 0.083 Uiso 1 1 calc R . . . .
C11 C 0.9777(10) 0.2950(12) 0.8665(7) 0.084(4) Uani 1 1 d . . . . .
H11 H 1.073744 0.332898 0.895886 0.101 Uiso 1 1 calc R . . . .
C13 C 0.6128(9) 0.6847(12) 0.9148(7) 0.075(3) Uani 1 1 d . . . . .
C28 C 0.0204(9) 0.7984(10) 0.7929(7) 0.083(3) Uani 1 1 d . . . . .
H28 H -0.025706 0.856151 0.812267 0.099 Uiso 1 1 calc R . . . .
C23 C 0.1775(9) 0.5749(10) 0.4094(6) 0.078(3) Uani 1 1 d . . . . .
H23 H 0.132903 0.620540 0.359153 0.094 Uiso 1 1 calc R . . . .
C34 C 0.2301(10) 0.0300(11) 0.5850(9) 0.087(4) Uani 1 1 d . . . . .
C22 C 0.2451(10) 0.4951(10) 0.3781(7) 0.081(3) Uani 1 1 d . . . . .
H22 H 0.248574 0.486734 0.306709 0.097 Uiso 1 1 calc R . . . .
C8 C 0.6949(10) 0.1830(13) 0.7868(8) 0.093(4) Uani 1 1 d . . . . .
H8 H 0.599500 0.145066 0.760598 0.111 Uiso 1 1 calc R . . . .
C29 C 0.0830(9) 0.7290(11) 0.8706(7) 0.083(3) Uani 1 1 d . . . . .
H29 H 0.078216 0.742007 0.941536 0.100 Uiso 1 1 calc R . . . .
C21 C 0.3114(9) 0.4235(10) 0.4524(7) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.357624 0.368120 0.429233 0.100 Uiso 1 1 calc R . . . .
C14 C 0.5328(10) 0.7367(13) 0.9634(8) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.456295 0.687858 0.966027 0.105 Uiso 1 1 calc R . . . .
C10 C 0.9322(10) 0.1721(13) 0.8202(8) 0.089(4) Uani 1 1 d . . . . .
H10 H 0.997234 0.126921 0.814912 0.107 Uiso 1 1 calc R . . . .
C18 C 0.7228(11) 0.7591(14) 0.9077(9) 0.095(4) Uani 1 1 d . . . . .
H18 H 0.775108 0.725273 0.872213 0.114 Uiso 1 1 calc R . . . .
C15 C 0.5666(14) 0.8627(15) 1.0086(9) 0.107(4) Uani 1 1 d . . . . .
H15 H 0.513190 0.897253 1.042583 0.128 Uiso 1 1 calc R . . . .
C9 C 0.7912(10) 0.1132(12) 0.7808(9) 0.107(4) Uani 1 1 d . . . . .
H9 H 0.761338 0.028901 0.750978 0.129 Uiso 1 1 calc R . . . .
C16 C 0.6775(13) 0.9369(13) 1.0037(10) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.699567 1.020936 1.033812 0.135 Uiso 1 1 calc R . . . .
C17 C 0.7549(12) 0.8841(15) 0.9534(10) 0.116(5) Uani 1 1 d . . . . .
H17 H 0.830433 0.933261 0.949807 0.139 Uiso 1 1 calc R . . . .
C35 C 0.3629(14) -0.0989(14) 0.5427(13) 0.147(6) Uani 1 1 d . . . . .
H35A H 0.406086 -0.043626 0.510928 0.176 Uiso 1 1 calc R . . . .
H35B H 0.279149 -0.155199 0.479404 0.176 Uiso 1 1 calc R . . . .
C36 C 0.4704(14) -0.1693(14) 0.6090(16) 0.209(9) Uani 1 1 d . . . . .
H36A H 0.488401 -0.225029 0.554653 0.313 Uiso 1 1 calc GR . . . .
H36B H 0.431492 -0.213886 0.649772 0.313 Uiso 1 1 calc GR . . . .
H36C H 0.558056 -0.112488 0.663614 0.313 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
C6 O1 C5 113.8(8) . . ?
N2 N1 C7 118.8(7) . . ?
C6 N1 N2 109.5(9) . . ?
C6 N1 C7 131.7(10) . . ?
C1 N2 N1 106.5(8) . . ?
C34 O2 C35 114.7(10) . . ?
C26 C31 C30 115.4(8) . . ?
C32 C31 C26 120.4(7) . . ?
C32 C31 C30 124.2(8) . . ?
C24 C19 C32 119.7(8) . . ?
C24 C19 C20 117.0(7) . . ?
C32 C19 C20 123.3(8) . . ?
C19 C24 C23 120.2(9) . . ?
C25 C24 C19 120.6(7) . . ?
C25 C24 C23 119.2(8) . . ?
C25 C26 C31 119.5(9) . . ?
C25 C26 C27 119.5(9) . . ?
C27 C26 C31 121.0(7) . . ?
C12 C7 N1 117.3(10) . . ?
C8 C7 N1 122.8(8) . . ?
C8 C7 C12 119.9(10) . . ?
C31 C32 C19 119.4(8) . . ?
C31 C32 C3 121.0(6) . . ?
C19 C32 C3 119.6(8) . . ?
O1 C6 N1 121.6(10) . . ?
C2 C6 O1 128.7(8) . . ?
C2 C6 N1 109.7(10) . . ?
C6 C2 C1 105.4(8) . . ?
C6 C2 C3 120.4(9) . . ?
C1 C2 C3 134.0(10) . . ?
N2 C1 C2 108.9(10) . . ?
N2 C1 C13 117.7(9) . . ?
C2 C1 C13 133.3(9) . . ?
C32 C3 H3 106.8 . . ?
C2 C3 C32 116.4(7) . . ?
C2 C3 H3 106.8 . . ?
C4 C3 C32 111.1(6) . . ?
C4 C3 C2 108.4(8) . . ?
C4 C3 H3 106.8 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C3 C4 H4 117.2 . . ?
C5 C4 C3 125.7(8) . . ?
C5 C4 H4 117.2 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
O1 C5 C33 110.1(10) . . ?
C4 C5 O1 122.9(10) . . ?
C4 C5 C33 127.0(8) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.9(9) . . ?
C29 C30 H30 119.1 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(11) . . ?
C11 C12 H12 119.8 . . ?
C5 C33 H33A 108.9 . . ?
C5 C33 H33B 108.9 . . ?
C5 C33 C34 113.4(8) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.5 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(10) . . ?
C10 C11 H11 120.3 . . ?
C14 C13 C1 120.9(10) . . ?
C14 C13 C18 119.3(12) . . ?
C18 C13 C1 119.8(10) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(9) . . ?
C29 C28 H28 120.3 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.4(9) . . ?
C22 C23 H23 119.8 . . ?
O2 C34 C33 111.2(9) . . ?
O3 C34 O2 127.1(11) . . ?
O3 C34 C33 121.7(11) . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.5(8) . . ?
C21 C22 H22 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(10) . . ?
C9 C8 H8 119.7 . . ?
C30 C29 C28 121.5(8) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(12) . . ?
C15 C14 H14 120.1 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.3(11) . . ?
C9 C10 H10 119.3 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 119.9(12) . . ?
C17 C18 H18 120.0 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(13) . . ?
C16 C15 H15 119.5 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(12) . . ?
C10 C9 H9 120.8 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(14) . . ?
C17 C16 H16 120.7 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.3(13) . . ?
C16 C17 H17 119.3 . . ?
O2 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
O2 C35 C36 106.0(13) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O1 C6 1.341(12) . ?
O1 C5 1.403(9) . ?
N1 N2 1.370(10) . ?
N1 C7 1.435(11) . ?
N1 C6 1.359(9) . ?
N2 C1 1.353(11) . ?
O2 C34 1.302(12) . ?
O2 C35 1.441(13) . ?
C31 C26 1.421(12) . ?
C31 C32 1.401(11) . ?
C31 C30 1.449(10) . ?
C19 C24 1.408(11) . ?
C19 C32 1.422(9) . ?
C19 C20 1.446(11) . ?
C24 C25 1.393(11) . ?
C24 C23 1.445(10) . ?
C26 C25 1.399(10) . ?
C26 C27 1.421(11) . ?
C7 C12 1.388(11) . ?
C7 C8 1.349(14) . ?
C32 C3 1.576(11) . ?
C6 C2 1.339(12) . ?
C2 C1 1.433(13) . ?
C2 C3 1.507(10) . ?
C1 C13 1.442(14) . ?
C3 H3 0.9800 . ?
C3 C4 1.485(13) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.322(13) . ?
O3 C34 1.195(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.353(10) . ?
C5 C33 1.485(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.345(12) . ?
C12 H12 0.9300 . ?
C12 C11 1.366(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.520(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.361(14) . ?
C13 C14 1.376(12) . ?
C13 C18 1.383(14) . ?
C28 H28 0.9300 . ?
C28 C29 1.408(12) . ?
C23 H23 0.9300 . ?
C23 C22 1.336(12) . ?
C22 H22 0.9300 . ?
C22 C21 1.413(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(13) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.394(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.385(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(16) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.369(15) . ?
C17 H17 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.547(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
