#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:25:31 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569595.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_1569595
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Behera, Sourav'
'Maharana, Suraj Kumar'
'Behera, Rakesh R.'
'Bagh, Bidraha'
_publ_section_title
;
 Selective aerobic oxidation of biomass model compound veratryl alcohol
 catalyzed by air-stable copper(ii) complexes in water
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5422
_journal_page_last               5434
_journal_paper_doi               10.1039/D3CY00671A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H15 Br2 Cu N3 O'
_chemical_formula_sum            'C16 H15 Br2 Cu N3 O'
_chemical_formula_weight         488.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-11-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.638(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7434(10)
_cell_length_b                   13.1713(7)
_cell_length_c                   12.2852(9)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8340
_cell_measurement_theta_min      3.6330
_cell_volume                     1753.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00   7.00   0.50   25.00    --    4.39 -19.00  75.00  136
  2  ω      2.00  74.00   0.50   25.00    --    4.39  19.00-116.00  144
  3  ω    -10.00  24.00   0.50   25.00    --   -4.70  19.00-116.00   68
  4  ω     39.00  64.00   0.50   25.00    --    4.39  57.00 -30.00   50
  5  ω    -57.00   7.00   0.50   25.00    --   -4.70 -57.00  90.00  128
  6  ω    -27.00  19.00   0.50   25.00    --   -4.70 -77.00 -60.00   92
  7  ω    -54.00   4.00   0.50   25.00    --   -4.70 -57.00-180.00  116
  8  ω    -15.00  30.00   0.50   25.00    --   -4.70 -99.00   0.00   90
  9  ω    -16.00  58.00   0.50   25.00    --   -4.70  57.00 -90.00  148
 10  ω    -20.00  29.00   0.50   25.00    --   -4.70 -99.00 -30.00   98
 11  ω    -15.00  11.00   0.50   25.00    --   -4.70  77.00-180.00   52
 12  ω     29.00  60.00   0.50   25.00    --   -4.70  19.00-116.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0152409000
_diffrn_orient_matrix_UB_12      0.0139504000
_diffrn_orient_matrix_UB_13      -0.0485208000
_diffrn_orient_matrix_UB_21      -0.0627520000
_diffrn_orient_matrix_UB_22      -0.0053360000
_diffrn_orient_matrix_UB_23      -0.0384598000
_diffrn_orient_matrix_UB_31      -0.0105665000
_diffrn_orient_matrix_UB_32      0.0517303000
_diffrn_orient_matrix_UB_33      0.0091150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_min         3.428
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0331
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3607
_reflns_number_total             4623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00671a2.cif
_cod_data_source_block           bb_ss_0019
_cod_depositor_comments
'Adding full bibliography for 1569594--1569596.cif.'
_cod_database_code               1569595
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C64 H60 Br8 Cu4 N12 O4 '
_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   0.594
_shelx_estimated_absorpt_t_min   0.390
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_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:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C1(H1), C4(H4), C11(H11), C14(H14), C3(H3), C2(H2), C13(H13),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 3.364
_oxdiff_exptl_absorpt_empirical_full_min 0.530
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.55299(3) 0.85422(2) 0.73499(2) 0.04763(11) Uani 1 1 d . . . . .
Cu1 Cu 0.51034(3) 0.68098(2) 0.76548(3) 0.03448(11) Uani 1 1 d . . . . .
Br2 Br 0.52899(3) 0.69370(2) 0.96270(2) 0.05312(12) Uani 1 1 d . . . . .
O1 O 0.6954(2) 0.56310(18) 0.81688(18) 0.0558(5) Uani 1 1 d . . . . .
N3 N 0.5269(2) 0.64618(14) 0.61714(18) 0.0341(4) Uani 1 1 d . . . . .
N2 N 0.4239(2) 0.64446(15) 0.51748(18) 0.0379(5) Uani 1 1 d . . . . .
N1 N 0.3632(2) 0.58215(17) 0.71627(19) 0.0407(5) Uani 1 1 d . . . . .
C10 C 0.7504(3) 0.63703(18) 0.6696(2) 0.0387(6) Uani 1 1 d . . . . .
C9 C 0.6228(3) 0.63431(17) 0.5847(2) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.2804(2) 0.5874(2) 0.6038(2) 0.0403(5) Uani 1 1 d . . . . .
C15 C 0.7874(3) 0.6011(2) 0.7855(2) 0.0423(6) Uani 1 1 d . . . . .
C6 C 0.3064(3) 0.6643(2) 0.5255(3) 0.0451(6) Uani 1 1 d . . . . .
H6A H 0.241451 0.661769 0.447314 0.054 Uiso 1 1 calc R U . . .
H6B H 0.306952 0.731907 0.557091 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5775(3) 0.6233(2) 0.4620(2) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.623612 0.613157 0.416065 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4519(3) 0.6306(2) 0.4231(2) 0.0461(6) Uani 1 1 d . . . . .
H7 H 0.396291 0.626604 0.345141 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3467(3) 0.5116(2) 0.7869(3) 0.0508(7) Uani 1 1 d . . . . .
H1 H 0.404184 0.506577 0.864023 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1793(3) 0.5249(2) 0.5628(3) 0.0500(7) Uani 1 1 d . . . . .
H4 H 0.122432 0.531262 0.485612 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8411(3) 0.6751(2) 0.6343(3) 0.0512(7) Uani 1 1 d . . . . .
H11 H 0.818370 0.700701 0.558356 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9103(3) 0.6053(2) 0.8616(3) 0.0535(7) Uani 1 1 d . . . . .
H14 H 0.933457 0.583619 0.939161 0.064 Uiso 1 1 calc R U . . .
C3 C 0.1624(3) 0.4528(3) 0.6364(3) 0.0565(8) Uani 1 1 d . . . . .
H3 H 0.094436 0.409657 0.609758 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2479(3) 0.4459(3) 0.7498(3) 0.0561(8) Uani 1 1 d . . . . .
H2 H 0.239234 0.397433 0.801072 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9985(3) 0.6416(2) 0.8229(4) 0.0594(8) Uani 1 1 d . . . . .
H13 H 1.081037 0.642727 0.873966 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9651(3) 0.6759(3) 0.7096(4) 0.0596(8) Uani 1 1 d . . . . .
H12 H 1.024567 0.699592 0.683236 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7320(4) 0.4985(3) 0.9183(3) 0.0712(10) Uani 1 1 d . . . . .
H16A H 0.791370 0.450021 0.914423 0.107 Uiso 1 1 calc R U . . .
H16B H 0.661110 0.463434 0.920065 0.107 Uiso 1 1 calc R U . . .
H16C H 0.768149 0.538802 0.988364 0.107 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
Br1 Cu1 O1 114.20(6) . . ?
Br2 Cu1 Br1 98.680(15) . . ?
Br2 Cu1 O1 93.20(5) . . ?
N3 Cu1 Br1 88.61(6) . . ?
N3 Cu1 Br2 166.08(6) . . ?
N3 Cu1 O1 72.96(8) . . ?
N3 Cu1 N1 87.24(9) . . ?
N1 Cu1 Br1 139.30(7) . . ?
N1 Cu1 Br2 94.71(6) . . ?
N1 Cu1 O1 103.13(9) . . ?
C15 O1 Cu1 113.39(16) . . ?
C15 O1 C16 117.1(3) . . ?
C16 O1 Cu1 121.4(2) . . ?
N2 N3 Cu1 118.16(17) . . ?
C9 N3 Cu1 134.36(18) . . ?
C9 N3 N2 106.9(2) . . ?
N3 N2 C6 118.8(2) . . ?
C7 N2 N3 110.9(2) . . ?
C7 N2 C6 130.2(2) . . ?
C5 N1 Cu1 117.39(18) . . ?
C1 N1 Cu1 124.33(19) . . ?
C1 N1 C5 118.2(2) . . ?
C15 C10 C9 123.3(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C15 117.6(3) . . ?
N3 C9 C10 122.3(2) . . ?
N3 C9 C8 108.5(3) . . ?
C8 C9 C10 129.2(3) . . ?
N1 C5 C6 116.4(2) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 121.9(3) . . ?
O1 C15 C10 116.0(3) . . ?
O1 C15 C14 123.5(3) . . ?
C14 C15 C10 120.4(3) . . ?
N2 C6 C5 110.8(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C9 C8 H8 126.8 . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 H8 126.8 . . ?
N2 C7 C8 107.4(2) . . ?
N2 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(3) . . ?
C2 C1 H1 118.8 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Br1 Cu1 2.3963(4) . ?
Cu1 Br2 2.3533(4) . ?
Cu1 O1 2.545(2) . ?
Cu1 N3 1.960(2) . ?
Cu1 N1 2.060(2) . ?
O1 C15 1.374(4) . ?
O1 C16 1.431(4) . ?
N3 N2 1.350(3) . ?
N3 C9 1.340(4) . ?
N2 C6 1.445(4) . ?
N2 C7 1.334(4) . ?
N1 C5 1.351(3) . ?
N1 C1 1.335(4) . ?
C10 C9 1.460(4) . ?
C10 C15 1.402(4) . ?
C10 C11 1.387(4) . ?
C9 C8 1.400(4) . ?
C5 C6 1.507(4) . ?
C5 C4 1.371(4) . ?
C15 C14 1.386(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.367(5) . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(5) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.368(6) . ?
C12 H12 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
Cu1 O1 C15 C10 -49.7(3) . . . . ?
Cu1 O1 C15 C14 130.0(2) . . . . ?
Cu1 N3 N2 C6 -2.4(3) . . . . ?
Cu1 N3 N2 C7 173.20(17) . . . . ?
Cu1 N3 C9 C10 6.5(4) . . . . ?
Cu1 N3 C9 C8 -171.64(18) . . . . ?
Cu1 N1 C5 C6 1.0(3) . . . . ?
Cu1 N1 C5 C4 -179.9(2) . . . . ?
Cu1 N1 C1 C2 -178.9(2) . . . . ?
O1 C15 C14 C13 178.0(3) . . . . ?
N3 N2 C6 C5 -60.2(3) . . . . ?
N3 N2 C7 C8 -0.2(3) . . . . ?
N3 C9 C8 C7 0.8(3) . . . . ?
N2 N3 C9 C10 177.1(2) . . . . ?
N2 N3 C9 C8 -1.0(3) . . . . ?
N1 C5 C6 N2 59.3(3) . . . . ?
N1 C5 C4 C3 -1.8(4) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C10 C9 C8 C7 -177.1(3) . . . . ?
C10 C15 C14 C13 -2.4(4) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C9 N3 N2 C6 -174.8(2) . . . . ?
C9 N3 N2 C7 0.8(3) . . . . ?
C9 C10 C15 O1 -0.7(4) . . . . ?
C9 C10 C15 C14 179.6(3) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C9 C8 C7 N2 -0.4(3) . . . . ?
C5 N1 C1 C2 -1.3(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C15 C10 C9 N3 33.7(4) . . . . ?
C15 C10 C9 C8 -148.7(3) . . . . ?
C15 C10 C11 C12 1.4(4) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C6 N2 C7 C8 174.7(3) . . . . ?
C6 C5 C4 C3 177.2(3) . . . . ?
C7 N2 C6 C5 125.2(3) . . . . ?
C1 N1 C5 C6 -176.8(3) . . . . ?
C1 N1 C5 C4 2.3(4) . . . . ?
C4 C5 C6 N2 -119.7(3) . . . . ?
C4 C3 C2 C1 0.7(5) . . . . ?
C11 C10 C9 N3 -147.6(3) . . . . ?
C11 C10 C9 C8 30.1(4) . . . . ?
C11 C10 C15 O1 -179.4(3) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
C14 C13 C12 C11 0.8(5) . . . . ?
C16 O1 C15 C10 161.2(3) . . . . ?
C16 O1 C15 C14 -19.2(4) . . . . ?
