# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mmq0104_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1487058'
loop_
_audit_author_name
_audit_author_address
'paulo salbego'
;UFSM
Brazil
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            spiroquinoline
_chemical_name_systematic        
;
'7-(1H-pyrrol-1-yl)spiro[chromeno[4,3-b]quinoline-6,1'-cycloheptane]'
;
_chemical_formula_moiety         'C26 H24 N2 O'
_chemical_formula_sum            'C26 H24 N2 O'
_chemical_formula_weight         380.47
_chemical_melting_point          .
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   15.6841(4)
_cell_length_b                   13.1101(3)
_cell_length_c                   20.4047(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.0660(10)
_cell_angle_gamma                90
_cell_volume                     4031.75(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.323
_cell_measurement_theta_min      5.362
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      none
_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
_exptl_special_details           
;
XPREP (Bruker, 2006) was used to perform the Gaussian absorption
correction based on the face-indexed crystal size
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3235
_reflns_number_total             3964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.048
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   .
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
