#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060381.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_7060381
loop_
_publ_author_name
'Silva, Letícia B.'
'Stefanello, Felipe S.'
'Feitosa, Sarah C.'
'Frizzo, Clarissa P.'
'Martins, Marcos A. P.'
'Zanatta, Nilo'
'Iglesias, Bernardo A.'
'Bonacorso, Helio G.'
_publ_section_title
;
 Novel
 7-(1H-pyrrol-1-yl)spiro[chromeno[4,3-b]quinoline-6,1′-cycloalkanes]:
 synthesis, cross-coupling reactions, and photophysical properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4061
_journal_page_last               4070
_journal_paper_doi               10.1039/D0NJ05740A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C26 H24 N2 O'
_chemical_formula_sum            'C26 H24 N2 O'
_chemical_formula_weight         380.47
_chemical_name_common            spiroquinoline
_chemical_name_systematic
;
'7-(1H-pyrrol-1-yl)spiro[chromeno[4,3-b]quinoline-6,1'-cycloheptane]'
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.0660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6841(4)
_cell_length_b                   13.1101(3)
_cell_length_c                   20.4047(5)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.323
_cell_measurement_theta_min      5.362
_cell_volume                     4031.75(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'BRUKER APEX-III'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37221
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.657
_diffrn_reflns_theta_min         5.362
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8560.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0533
_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)+(0.0819P)²+1.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3235
_reflns_number_total             3964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05740a2.cif
_cod_data_source_block           mmq0104_0m-auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060381.cif.
;
_cod_database_code               7060381
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C8(H8), C3(H3), C2(H2), C1(H1), C11(H11), C72(H72),
 C73(H73), C74(H74), C75(H75), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N12 N 0.57652(10) 0.43807(13) 0.35376(7) 0.0618(4) Uani 1 1 d . . . . .
N71 N 0.71271(9) 0.47975(11) 0.56136(6) 0.0543(4) Uani 1 1 d . . . . .
C10 C 0.70089(17) 0.6673(2) 0.34333(12) 0.0887(7) Uani 1 1 d . . . . .
H10 H 0.707833 0.713187 0.310409 0.106 Uiso 1 1 calc R U . . .
C9 C 0.74910(16) 0.68146(18) 0.41150(12) 0.0837(6) Uani 1 1 d . . . . .
H9 H 0.788064 0.736177 0.423387 0.100 Uiso 1 1 calc R U . . .
C8 C 0.73935(14) 0.61568(16) 0.46049(10) 0.0697(5) Uani 1 1 d . . . . .
H8 H 0.771095 0.626348 0.505717 0.084 Uiso 1 1 calc R U . . .
C7A C 0.68147(11) 0.53137(13) 0.44327(8) 0.0556(4) Uani 1 1 d . . . . .
C7 C 0.66842(10) 0.45862(13) 0.49143(7) 0.0502(4) Uani 1 1 d . . . . .
C6A C 0.61486(10) 0.37512(12) 0.47090(7) 0.0484(4) Uani 1 1 d . . . . .
C6 C 0.59723(11) 0.28915(12) 0.51685(8) 0.0518(4) Uani 1 1 d . . . . .
C61 C 0.51484(12) 0.31574(14) 0.53993(9) 0.0586(4) Uani 1 1 d . . . . .
H61A H 0.528770 0.374660 0.569746 0.070 Uiso 1 1 calc R U . . .
H61B H 0.467979 0.335772 0.500032 0.070 Uiso 1 1 calc R U . . .
C62 C 0.47885(15) 0.2325(2) 0.57684(11) 0.0814(6) Uani 1 1 d . . . . .
H62A H 0.417358 0.248049 0.573589 0.098 Uiso 1 1 calc R U . . .
H62B H 0.479722 0.168595 0.553054 0.098 Uiso 1 1 calc R U . . .
C63 C 0.5273(2) 0.2172(3) 0.65073(13) 0.1216(11) Uani 1 1 d . . . . .
H63A H 0.520719 0.279370 0.674616 0.146 Uiso 1 1 calc R U . . .
H63B H 0.496480 0.163830 0.668034 0.146 Uiso 1 1 calc R U . . .
C3 C 0.40698(17) 0.1134(2) 0.32885(13) 0.0916(7) Uani 1 1 d . . . . .
H3 H 0.373348 0.055443 0.313051 0.110 Uiso 1 1 calc R U . . .
C2 C 0.39646(15) 0.1985(2) 0.28792(12) 0.0863(7) Uani 1 1 d . . . . .
H2 H 0.355590 0.198077 0.245082 0.104 Uiso 1 1 calc R U . . .
C1 C 0.44626(12) 0.28386(18) 0.31037(9) 0.0694(5) Uani 1 1 d . . . . .
H1 H 0.439036 0.341486 0.282791 0.083 Uiso 1 1 calc R U . . .
C12B C 0.50795(11) 0.28460(15) 0.37464(8) 0.0577(4) Uani 1 1 d . . . . .
C4A C 0.51646(12) 0.19882(15) 0.41523(9) 0.0618(5) Uani 1 1 d . . . . .
C64 C 0.6208(2) 0.1912(2) 0.67040(12) 0.1028(9) Uani 1 1 d . . . . .
H64A H 0.627744 0.131601 0.699551 0.123 Uiso 1 1 calc R U . . .
H64B H 0.651853 0.246674 0.698570 0.123 Uiso 1 1 calc R U . . .
C65 C 0.66890(17) 0.16994(17) 0.61863(12) 0.0860(7) Uani 1 1 d . . . . .
H65A H 0.637814 0.115956 0.589007 0.103 Uiso 1 1 calc R U . . .
H65B H 0.727483 0.144441 0.641991 0.103 Uiso 1 1 calc R U . . .
C66 C 0.67947(12) 0.25930(15) 0.57464(9) 0.0654(5) Uani 1 1 d . . . . .
H66A H 0.727254 0.243723 0.554573 0.079 Uiso 1 1 calc R U . . .
H66B H 0.697683 0.318166 0.603977 0.079 Uiso 1 1 calc R U . . .
C11 C 0.64441(15) 0.58799(19) 0.32469(10) 0.0800(6) Uani 1 1 d . . . . .
H11 H 0.612598 0.579848 0.279224 0.096 Uiso 1 1 calc R U . . .
C11A C 0.63341(12) 0.51672(15) 0.37444(8) 0.0604(4) Uani 1 1 d . . . . .
C12A C 0.56829(11) 0.37061(13) 0.39966(8) 0.0537(4) Uani 1 1 d . . . . .
C72 C 0.67426(13) 0.52206(14) 0.60778(8) 0.0605(4) Uani 1 1 d . . . . .
H72 H 0.614476 0.537620 0.600292 0.073 Uiso 1 1 calc R U . . .
C73 C 0.73944(16) 0.53710(17) 0.66668(9) 0.0757(6) Uani 1 1 d . . . . .
H73 H 0.732162 0.564635 0.706790 0.091 Uiso 1 1 calc R U . . .
C74 C 0.81932(15) 0.50382(17) 0.65623(10) 0.0764(6) Uani 1 1 d . . . . .
H74 H 0.874583 0.504759 0.688257 0.092 Uiso 1 1 calc R U . . .
C75 C 0.80192(12) 0.46998(15) 0.59118(9) 0.0660(5) Uani 1 1 d . . . . .
H75 H 0.843323 0.444552 0.570397 0.079 Uiso 1 1 calc R U . . .
C4 C 0.46659(15) 0.11240(17) 0.39299(12) 0.0807(6) Uani 1 1 d . . . . .
H4 H 0.472954 0.054819 0.420546 0.097 Uiso 1 1 calc R U . . .
O5 O 0.57944(9) 0.19512(9) 0.47695(6) 0.0633(3) Uani 1 1 d . . . . .
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
C12A N12 C11A 118.36(14) . . ?
C72 N71 C7 125.57(14) . . ?
C75 N71 C7 125.42(15) . . ?
C75 N71 C72 108.75(15) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7A 120.58(19) . . ?
C7A C8 H8 119.7 . . ?
C8 C7A C7 123.91(16) . . ?
C11A C7A C8 118.94(17) . . ?
C11A C7A C7 117.15(16) . . ?
C7A C7 N71 115.83(15) . . ?
C6A C7 N71 123.09(15) . . ?
C6A C7 C7A 121.07(14) . . ?
C7 C6A C6 126.57(13) . . ?
C7 C6A C12A 116.01(15) . . ?
C12A C6A C6 117.37(14) . . ?
C61 C6 C6A 109.23(13) . . ?
C61 C6 C66 114.94(14) . . ?
C66 C6 C6A 113.55(14) . . ?
O5 C6 C6A 108.49(12) . . ?
O5 C6 C61 108.41(14) . . ?
O5 C6 C66 101.71(13) . . ?
C6 C61 H61A 108.1 . . ?
C6 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 C6 116.67(16) . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C61 C62 H62A 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C63 C62 C61 116.1(2) . . ?
C63 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C62 C63 H63A 107.3 . . ?
C62 C63 H63B 107.3 . . ?
H63A C63 H63B 106.9 . . ?
C64 C63 C62 120.0(2) . . ?
C64 C63 H63A 107.3 . . ?
C64 C63 H63B 107.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C12B 120.2(2) . . ?
C12B C1 H1 119.9 . . ?
C1 C12B C12A 122.90(18) . . ?
C4A C12B C1 118.95(18) . . ?
C4A C12B C12A 118.06(15) . . ?
C4 C4A C12B 121.29(18) . . ?
O5 C4A C12B 120.38(16) . . ?
O5 C4A C4 118.17(18) . . ?
C63 C64 H64A 107.0 . . ?
C63 C64 H64B 107.0 . . ?
C63 C64 C65 121.4(2) . . ?
H64A C64 H64B 106.7 . . ?
C65 C64 H64A 107.0 . . ?
C65 C64 H64B 107.0 . . ?
C64 C65 H65A 108.3 . . ?
C64 C65 H65B 108.3 . . ?
C64 C65 C66 115.9(2) . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
C6 C66 H66A 108.2 . . ?
C6 C66 H66B 108.2 . . ?
C65 C66 C6 116.46(17) . . ?
C65 C66 H66A 108.2 . . ?
C65 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C11A 120.2(2) . . ?
C11A C11 H11 119.9 . . ?
N12 C11A C7A 122.60(16) . . ?
N12 C11A C11 118.51(17) . . ?
C7A C11A C11 118.89(18) . . ?
N12 C12A C6A 124.63(16) . . ?
N12 C12A C12B 116.59(15) . . ?
C6A C12A C12B 118.78(15) . . ?
N71 C72 H72 126.2 . . ?
C73 C72 N71 107.59(17) . . ?
C73 C72 H72 126.2 . . ?
C72 C73 H73 126.1 . . ?
C72 C73 C74 107.84(17) . . ?
C74 C73 H73 126.1 . . ?
C73 C74 H74 126.1 . . ?
C75 C74 C73 107.81(18) . . ?
C75 C74 H74 126.1 . . ?
N71 C75 H75 126.0 . . ?
C74 C75 N71 108.00(18) . . ?
C74 C75 H75 126.0 . . ?
C3 C4 H4 120.8 . . ?
C4A C4 C3 118.5(2) . . ?
C4A C4 H4 120.8 . . ?
C4A O5 C6 117.42(12) . . ?
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
N12 C11A 1.352(2) . ?
N12 C12A 1.320(2) . ?
N71 C7 1.4307(19) . ?
N71 C72 1.373(2) . ?
N71 C75 1.369(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.400(3) . ?
C10 C11 1.351(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.361(3) . ?
C8 H8 0.9300 . ?
C8 C7A 1.412(3) . ?
C7A C7 1.424(2) . ?
C7A C11A 1.411(2) . ?
C7 C6A 1.373(2) . ?
C6A C6 1.539(2) . ?
C6A C12A 1.436(2) . ?
C6 C61 1.533(2) . ?
C6 C66 1.538(2) . ?
C6 O5 1.4610(19) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.521(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.502(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.450(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.376(4) . ?
C3 C4 1.382(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.369(3) . ?
C1 H1 0.9300 . ?
C1 C12B 1.398(2) . ?
C12B C4A 1.381(3) . ?
C12B C12A 1.470(3) . ?
C4A C4 1.380(3) . ?
C4A O5 1.370(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.484(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.513(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C11A 1.425(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.359(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.398(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.354(3) . ?
C75 H75 0.9300 . ?
C4 H4 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
N71 C7 C6A C6 -3.5(2) . . . . ?
N71 C7 C6A C12A 173.89(13) . . . . ?
N71 C72 C73 C74 0.2(2) . . . . ?
C10 C9 C8 C7A 0.9(3) . . . . ?
C10 C11 C11A N12 -179.7(2) . . . . ?
C10 C11 C11A C7A 0.8(3) . . . . ?
C9 C10 C11 C11A -0.4(4) . . . . ?
C9 C8 C7A C7 179.29(19) . . . . ?
C9 C8 C7A C11A -0.4(3) . . . . ?
C8 C7A C7 N71 4.9(2) . . . . ?
C8 C7A C7 C6A -176.37(16) . . . . ?
C8 C7A C11A N12 -179.85(17) . . . . ?
C8 C7A C11A C11 -0.5(3) . . . . ?
C7A C7 C6A C6 177.91(14) . . . . ?
C7A C7 C6A C12A -4.7(2) . . . . ?
C7 N71 C72 C73 -175.30(17) . . . . ?
C7 N71 C75 C74 175.67(17) . . . . ?
C7 C7A C11A N12 0.4(3) . . . . ?
C7 C7A C11A C11 179.82(17) . . . . ?
C7 C6A C6 C61 91.91(18) . . . . ?
C7 C6A C6 C66 -37.8(2) . . . . ?
C7 C6A C6 O5 -150.10(15) . . . . ?
C7 C6A C12A N12 2.7(2) . . . . ?
C7 C6A C12A C12B -178.36(14) . . . . ?
C6A C6 C61 C62 170.95(15) . . . . ?
C6A C6 C66 C65 -175.56(16) . . . . ?
C6A C6 O5 C4A -51.26(18) . . . . ?
C6 C6A C12A N12 -179.67(14) . . . . ?
C6 C6A C12A C12B -0.7(2) . . . . ?
C6 C61 C62 C63 78.9(3) . . . . ?
C61 C6 C66 C65 57.7(2) . . . . ?
C61 C6 O5 C4A 67.25(18) . . . . ?
C61 C62 C63 C64 -59.0(4) . . . . ?
C62 C63 C64 C65 -5.7(5) . . . . ?
C63 C64 C65 C66 66.6(4) . . . . ?
C3 C2 C1 C12B 0.2(3) . . . . ?
C2 C3 C4 C4A -0.6(4) . . . . ?
C2 C1 C12B C4A -1.1(3) . . . . ?
C2 C1 C12B C12A 175.13(18) . . . . ?
C1 C12B C4A C4 1.2(3) . . . . ?
C1 C12B C4A O5 176.60(15) . . . . ?
C1 C12B C12A N12 -14.8(2) . . . . ?
C1 C12B C12A C6A 166.16(15) . . . . ?
C12B C4A C4 C3 -0.3(3) . . . . ?
C12B C4A O5 C6 36.7(2) . . . . ?
C4A C12B C12A N12 161.47(15) . . . . ?
C4A C12B C12A C6A -17.5(2) . . . . ?
C64 C65 C66 C6 -77.0(3) . . . . ?
C66 C6 C61 C62 -60.1(2) . . . . ?
C66 C6 O5 C4A -171.23(14) . . . . ?
C11 C10 C9 C8 -0.5(4) . . . . ?
C11A N12 C12A C6A 0.9(2) . . . . ?
C11A N12 C12A C12B -178.09(15) . . . . ?
C11A C7A C7 N71 -175.37(14) . . . . ?
C11A C7A C7 C6A 3.3(2) . . . . ?
C12A N12 C11A C7A -2.5(3) . . . . ?
C12A N12 C11A C11 178.16(17) . . . . ?
C12A C6A C6 C61 -85.43(16) . . . . ?
C12A C6A C6 C66 144.84(15) . . . . ?
C12A C6A C6 O5 32.56(18) . . . . ?
C12A C12B C4A C4 -175.24(17) . . . . ?
C12A C12B C4A O5 0.2(2) . . . . ?
C72 N71 C7 C7A 100.0(2) . . . . ?
C72 N71 C7 C6A -78.7(2) . . . . ?
C72 N71 C75 C74 1.2(2) . . . . ?
C72 C73 C74 C75 0.6(2) . . . . ?
C73 C74 C75 N71 -1.1(2) . . . . ?
C75 N71 C7 C7A -73.5(2) . . . . ?
C75 N71 C7 C6A 107.8(2) . . . . ?
C75 N71 C72 C73 -0.9(2) . . . . ?
C4 C3 C2 C1 0.7(4) . . . . ?
C4 C4A O5 C6 -147.76(17) . . . . ?
O5 C6 C61 C62 52.91(19) . . . . ?
O5 C6 C66 C65 -59.2(2) . . . . ?
O5 C4A C4 C3 -175.84(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350103
