# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_SQ10
_database_code_depnum_ccdc_archive 'CCDC 2091832'
loop_
_audit_author_name
_audit_author_address
'Yasuhiro Kubota'
;Gifu University
Japan
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 N2 O4'
_chemical_formula_weight         508.59

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.325(3)
_cell_length_b                   9.095(3)
_cell_length_c                   11.043(5)
_cell_angle_alpha                108.832(8)
_cell_angle_beta                 95.237(15)
_cell_angle_gamma                112.474(3)
_cell_volume                     708.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1269
_cell_measurement_theta_min      5.344
_cell_measurement_theta_max      27.564

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2613
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         5.344
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.386
_diffrn_measured_fraction_theta_full 0.324
_diffrn_reflns_Laue_measured_fraction_max 0.386
_diffrn_reflns_Laue_measured_fraction_full 0.324
_diffrn_reflns_point_group_measured_fraction_max 0.386
_diffrn_reflns_point_group_measured_fraction_full 0.324
_reflns_number_total             1269
_reflns_number_gt                759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1269
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O2 O 0.24140(19) 0.4455(2) 0.04736(19) 0.0401(4) Uani 1 1 d . . . . .
O1 O 1.1275(2) 1.6090(2) 0.35194(17) 0.0455(5) Uani 1 1 d . . . . .
C20 C 0.6061(2) 1.2073(2) 0.20419(18) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.3703(2) 0.9045(2) 0.12420(18) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.4425 0.8592 0.1317 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7504(2) 1.1742(3) 0.2471(2) 0.0323(4) Uani 1 1 d . . . . .
H1 H 0.7274 1.0634 0.2412 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9572(3) 1.4723(2) 0.30906(18) 0.0307(4) Uani 1 1 d . . . . .
C24 C 0.0847(3) 0.6311(2) 0.03697(19) 0.0272(4) Uani 1 1 d . . . . .
C25 C 0.4227(2) 1.0743(2) 0.15253(17) 0.0268(4) Uani 1 1 d . . . . .
C26 C 1.2755(3) 1.5891(3) 0.4006(2) 0.0342(5) Uani 1 1 d . . . . .
H8 H 1.2885 1.4982 0.3326 0.041 Uiso 1 1 calc R U . . .
H9 H 1.2569 1.5558 0.4751 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6467(3) 1.3760(2) 0.21380(19) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.5551 1.4010 0.1858 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8210(3) 1.5065(2) 0.26431(18) 0.0307(4) Uani 1 1 d . . . . .
H3 H 0.8454 1.6167 0.2679 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1121(2) 0.4805(2) 0.02030(19) 0.0255(4) Uani 1 1 d . . . . .
C30 C 0.2642(3) 1.0942(2) 0.1313(2) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.2589 1.1988 0.1465 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9239(3) 1.3031(3) 0.2974(2) 0.0423(6) Uani 1 1 d . . . . .
H5 H 1.0174 1.2789 0.3231 0.051 Uiso 1 1 calc R U . . .
C32 C 1.4454(2) 1.7574(3) 0.4437(2) 0.0375(5) Uani 1 1 d . . . . .
H10 H 1.4629 1.7901 0.3688 0.045 Uiso 1 1 calc R U . . .
H11 H 1.4308 1.8480 0.5109 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1163(3) 0.9329(3) 0.0838(2) 0.0346(5) Uani 1 1 d . . . . .
H6 H -0.0033 0.9098 0.0588 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1841(2) 0.8118(2) 0.08122(19) 0.0269(4) Uani 1 1 d . . . . .
C35 C 1.6086(3) 1.7432(4) 0.4976(3) 0.0472(6) Uani 1 1 d . . . . .
H12 H 1.6257 1.6549 0.4301 0.057 Uiso 1 1 calc R U . . .
H13 H 1.5912 1.7090 0.5718 0.057 Uiso 1 1 calc R U . . .
C36 C 1.7795(4) 1.9198(5) 0.5434(4) 0.0653(9) Uani 1 1 d . . . . .
H14 H 1.8822 1.9080 0.5774 0.098 Uiso 1 1 calc R U . . .
H15 H 1.7977 1.9528 0.4697 0.098 Uiso 1 1 calc R U . . .
H16 H 1.7632 2.0068 0.6111 0.098 Uiso 1 1 calc R U . . .


_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
O2 C29 1.270(2) . ?
O1 C23 1.389(2) . ?
O1 C26 1.396(3) . ?
C20 C27 1.404(2) . ?
C20 C22 1.422(3) . ?
C20 C25 1.450(2) . ?
N1 C25 1.349(2) . ?
N1 C34 1.395(2) . ?
C22 C31 1.381(3) . ?
C23 C28 1.376(3) . ?
C23 C31 1.415(3) . ?
C24 C34 1.411(2) . ?
C24 C29 1.431(3) . ?
C24 C29 1.497(2) 2_565 ?
C25 C30 1.408(3) . ?
C26 C32 1.524(2) . ?
C27 C28 1.390(3) . ?
C29 C24 1.497(2) 2_565 ?
C30 C33 1.395(3) . ?
C32 C35 1.501(3) . ?
C33 C34 1.411(3) . ?
C35 C36 1.567(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
C23 O1 C26 120.28(18) . . ?
C27 C20 C22 117.46(16) . . ?
C27 C20 C25 120.23(18) . . ?
C22 C20 C25 122.31(16) . . ?
C25 N1 C34 111.36(16) . . ?
C31 C22 C20 121.49(19) . . ?
C28 C23 O1 115.48(17) . . ?
C28 C23 C31 120.65(18) . . ?
O1 C23 C31 123.5(2) . . ?
C34 C24 C29 139.89(19) . . ?
C34 C24 C29 130.29(16) . 2_565 ?
C29 C24 C29 89.78(15) . 2_565 ?
N1 C25 C30 106.07(16) . . ?
N1 C25 C20 125.50(17) . . ?
C30 C25 C20 128.27(17) . . ?
O1 C26 C32 110.28(18) . . ?
C28 C27 C20 121.44(19) . . ?
C23 C28 C27 119.92(18) . . ?
O2 C29 C24 137.64(18) . . ?
O2 C29 C24 132.01(16) . 2_565 ?
C24 C29 C24 90.22(15) . 2_565 ?
C33 C30 C25 109.52(18) . . ?
C22 C31 C23 118.9(2) . . ?
C35 C32 C26 112.4(2) . . ?
C30 C33 C34 106.48(18) . . ?
N1 C34 C24 126.46(17) . . ?
N1 C34 C33 106.50(16) . . ?
C24 C34 C33 126.95(17) . . ?
C32 C35 C36 110.8(2) . . ?

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
C27 C20 C22 C31 0.5(3) . . . . ?
C25 C20 C22 C31 -179.29(19) . . . . ?
C26 O1 C23 C28 179.36(17) . . . . ?
C26 O1 C23 C31 -7.3(3) . . . . ?
C34 N1 C25 C30 1.9(2) . . . . ?
C34 N1 C25 C20 177.58(17) . . . . ?
C27 C20 C25 N1 171.74(19) . . . . ?
C22 C20 C25 N1 -8.5(3) . . . . ?
C27 C20 C25 C30 -13.5(3) . . . . ?
C22 C20 C25 C30 166.2(2) . . . . ?
C23 O1 C26 C32 -178.80(18) . . . . ?
C22 C20 C27 C28 -0.5(3) . . . . ?
C25 C20 C27 C28 179.26(17) . . . . ?
O1 C23 C28 C27 177.15(16) . . . . ?
C31 C23 C28 C27 3.6(3) . . . . ?
C20 C27 C28 C23 -1.5(3) . . . . ?
C34 C24 C29 O2 6.1(5) . . . . ?
C29 C24 C29 O2 -176.0(3) 2_565 . . . ?
C34 C24 C29 C24 -177.9(3) . . . 2_565 ?
C29 C24 C29 C24 0.0 2_565 . . 2_565 ?
N1 C25 C30 C33 -2.8(3) . . . . ?
C20 C25 C30 C33 -178.30(19) . . . . ?
C20 C22 C31 C23 1.5(3) . . . . ?
C28 C23 C31 C22 -3.6(3) . . . . ?
O1 C23 C31 C22 -176.6(2) . . . . ?
O1 C26 C32 C35 179.72(19) . . . . ?
C25 C30 C33 C34 2.6(3) . . . . ?
C25 N1 C34 C24 176.47(17) . . . . ?
C25 N1 C34 C33 -0.3(2) . . . . ?
C29 C24 C34 N1 2.5(4) . . . . ?
C29 C24 C34 N1 -174.70(19) 2_565 . . . ?
C29 C24 C34 C33 178.7(2) . . . . ?
C29 C24 C34 C33 1.5(3) 2_565 . . . ?
C30 C33 C34 N1 -1.4(2) . . . . ?
C30 C33 C34 C24 -178.2(2) . . . . ?
C26 C32 C35 C36 -178.9(2) . . . . ?

_refine_diff_density_max         0.095
_refine_diff_density_min         -0.070
_refine_diff_density_rms         0.017

####################################################################### 
# 
# 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_SQ17
_database_code_depnum_ccdc_archive 'CCDC 2091833'
loop_
_audit_author_name
_audit_author_address
'Yasuhiro Kubota'
;Gifu University
Japan
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 N4 O2'
_chemical_formula_weight         506.63

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.431(16)
_cell_length_b                   14.186(18)
_cell_length_c                   16.090(19)
_cell_angle_alpha                92.689(10)
_cell_angle_beta                 96.160(19)
_cell_angle_gamma                105.4336(10)
_cell_volume                     2711(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12450
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      27.831

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27098
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12450
_reflns_number_gt                5890
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1756P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12450
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_ref         0.3427
_refine_ls_wR_factor_gt          0.2837
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.1382(3) 0.8589(2) 0.1010(2) 0.0470(7) Uani 1 1 d . . . . .
H1 H 0.100(5) 0.912(4) 0.073(4) 0.100(18) Uiso 1 1 d . . . . .
N2 N 0.6229(3) 1.1184(3) 0.0992(2) 0.0473(8) Uani 1 1 d . . . . .
H2 H 0.616(3) 1.173(3) 0.080(3) 0.048(11) Uiso 1 1 d . . . . .
N3 N 0.6050(3) 1.3410(3) 0.3953(2) 0.0490(8) Uani 1 1 d . . . . .
H3 H 0.571(5) 1.386(4) 0.417(3) 0.086(17) Uiso 1 1 d . . . . .
N4 N 1.0902(3) 1.5986(3) 0.4022(2) 0.0505(8) Uani 1 1 d . . . . .
H4 H 1.092(3) 1.654(3) 0.427(2) 0.035(10) Uiso 1 1 d . . . . .
O1 O 0.1674(3) 1.0604(2) 0.0241(2) 0.0683(9) Uani 1 1 d . . . . .
O2 O 0.6600(3) 1.5545(2) 0.4765(2) 0.0690(9) Uani 1 1 d . . . . .
C71 C 1.1818(3) 1.5753(3) 0.3771(2) 0.0480(9) Uani 1 1 d . . . . .
N5 N 1.1541(3) 1.3691(3) 0.1218(2) 0.0587(9) Uani 1 1 d . . . . .
O3 O 0.9241(3) 1.6967(2) 0.4766(2) 0.0708(9) Uani 1 1 d . . . . .
C74 C 0.8329(3) 1.1695(3) 0.1196(2) 0.0458(9) Uani 1 1 d . . . . .
C75 C 1.2930(3) 1.6457(3) 0.3825(2) 0.0499(9) Uani 1 1 d . . . . .
O4 O 0.4313(3) 1.2032(2) 0.0284(2) 0.0723(9) Uani 1 1 d . . . . .
N6 N -0.3614(3) 0.5800(3) 0.1486(2) 0.0568(9) Uani 1 1 d . . . . .
C78 C -0.0503(3) 0.6410(3) 0.1824(3) 0.0513(9) Uani 1 1 d . . . . .
H5 H 0.0053 0.6168 0.2099 0.062 Uiso 1 1 calc R U . . .
C79 C 0.8957(3) 1.5266(3) 0.4129(2) 0.0470(9) Uani 1 1 d . . . . .
C80 C 0.3106(3) 0.9820(3) 0.0864(2) 0.0449(8) Uani 1 1 d . . . . .
C81 C 0.4228(3) 1.0420(3) 0.0867(2) 0.0476(9) Uani 1 1 d . . . . .
C82 C -0.1041(3) 0.7585(3) 0.0992(3) 0.0506(9) Uani 1 1 d . . . . .
H6 H -0.0855 0.8143 0.0697 0.061 Uiso 1 1 calc R U . . .
C83 C 1.0484(3) 1.3042(3) 0.1199(3) 0.0501(9) Uani 1 1 d . . . . .
C84 C -0.0183(3) 0.7243(3) 0.1392(2) 0.0449(8) Uani 1 1 d . . . . .
C85 C -0.2155(3) 0.7116(3) 0.1023(2) 0.0503(9) Uani 1 1 d . . . . .
H7 H -0.2704 0.7367 0.0750 0.060 Uiso 1 1 calc R U . . .
C86 C 0.7183(3) 1.3708(3) 0.3834(2) 0.0485(9) Uani 1 1 d . . . . .
C87 C 0.7232(3) 1.0990(3) 0.1232(2) 0.0469(9) Uani 1 1 d . . . . .
C88 C 0.2554(3) 0.8920(3) 0.1144(2) 0.0486(9) Uani 1 1 d . . . . .
N7 N 1.6155(3) 1.8445(3) 0.3837(3) 0.0713(11) Uani 1 1 d . . . . .
C90 C 0.5327(3) 1.0386(3) 0.1107(2) 0.0473(9) Uani 1 1 d . . . . .
C91 C 0.2628(4) 1.0558(3) 0.0459(3) 0.0501(9) Uani 1 1 d . . . . .
C92 C -0.2491(3) 0.6263(3) 0.1456(2) 0.0471(9) Uani 1 1 d . . . . .
C93 C 0.9301(3) 1.1381(3) 0.1227(3) 0.0539(10) Uani 1 1 d . . . . .
H8 H 0.9239 1.0715 0.1243 0.065 Uiso 1 1 calc R U . . .
C94 C 0.3883(4) 1.1083(3) 0.3118(3) 0.0546(10) Uani 1 1 d . . . . .
H9 H 0.4342 1.0791 0.2838 0.066 Uiso 1 1 calc R U . . .
C95 C 0.3844(4) 1.1221(3) 0.0472(3) 0.0523(10) Uani 1 1 d . . . . .
C96 C -0.1624(4) 0.5924(3) 0.1862(3) 0.0539(10) Uani 1 1 d . . . . .
H10 H -0.1802 0.5368 0.2160 0.065 Uiso 1 1 calc R U . . .
C97 C 0.7830(3) 1.4666(3) 0.4127(2) 0.0495(9) Uani 1 1 d . . . . .
C98 C 0.9962(3) 1.5189(3) 0.3890(2) 0.0489(9) Uani 1 1 d . . . . .
C99 C 0.3636(4) 1.2409(3) 0.3974(2) 0.0516(10) Uani 1 1 d . . . . .
H11 H 0.3919 1.3015 0.4278 0.062 Uiso 1 1 calc R U . . .
C100 C 0.2017(4) 1.1009(3) 0.3490(3) 0.0503(9) Uani 1 1 d . . . . .
C101 C 1.3886(4) 1.6137(3) 0.3766(3) 0.0555(10) Uani 1 1 d . . . . .
H12 H 1.3809 1.5466 0.3714 0.067 Uiso 1 1 calc R U . . .
C102 C 1.5107(4) 1.7802(3) 0.3848(3) 0.0544(10) Uani 1 1 d . . . . .
C103 C 0.4365(3) 1.1999(3) 0.3571(2) 0.0482(9) Uani 1 1 d . . . . .
N8 N 0.0891(3) 1.0531(3) 0.3461(3) 0.0643(10) Uani 1 1 d . . . . .
C105 C 0.1005(3) 0.7748(3) 0.1385(2) 0.0478(9) Uani 1 1 d . . . . .
C106 C 0.5545(4) 1.2487(3) 0.3582(2) 0.0497(9) Uani 1 1 d . . . . .
C107 C 0.2511(4) 1.1937(3) 0.3933(3) 0.0518(10) Uani 1 1 d . . . . .
H13 H 0.2055 1.2240 0.4207 0.062 Uiso 1 1 calc R U . . .
C108 C 0.2762(4) 1.0607(3) 0.3075(3) 0.0551(10) Uani 1 1 d . . . . .
H14 H 0.2483 1.0004 0.2765 0.066 Uiso 1 1 calc R U . . .
C109 C 1.0324(4) 1.4422(3) 0.3521(3) 0.0609(11) Uani 1 1 d . . . . .
H15 H 0.9877 1.3791 0.3350 0.073 Uiso 1 1 calc R U . . .
C110 C 0.8457(4) 1.2694(3) 0.1144(3) 0.0577(11) Uani 1 1 d . . . . .
H16 H 0.7820 1.2923 0.1107 0.069 Uiso 1 1 calc R U . . .
C111 C -0.4513(4) 0.6008(3) 0.0939(3) 0.0597(11) Uani 1 1 d . . . . .
H29 H -0.5072 0.5394 0.0750 0.072 Uiso 1 1 calc R U . . .
H30 H -0.4209 0.6290 0.0448 0.072 Uiso 1 1 calc R U . . .
C112 C 0.7485(4) 1.5473(3) 0.4543(3) 0.0522(10) Uani 1 1 d . . . . .
C113 C 0.5824(4) 0.9680(3) 0.1433(3) 0.0599(11) Uani 1 1 d . . . . .
H17 H 0.5441 0.9065 0.1579 0.072 Uiso 1 1 calc R U . . .
C114 C -0.3940(4) 0.4964(3) 0.1995(3) 0.0602(11) Uani 1 1 d . . . . .
H31 H -0.4683 0.4922 0.2150 0.072 Uiso 1 1 calc R U . . .
H32 H -0.3420 0.5080 0.2508 0.072 Uiso 1 1 calc R U . . .
C115 C 0.9497(4) 1.3358(3) 0.1143(3) 0.0602(11) Uani 1 1 d . . . . .
H18 H 0.9546 1.4020 0.1106 0.072 Uiso 1 1 calc R U . . .
C116 C 0.6972(4) 1.0054(3) 0.1501(3) 0.0580(11) Uani 1 1 d . . . . .
H19 H 0.7494 0.9727 0.1697 0.070 Uiso 1 1 calc R U . . .
C117 C 1.1454(4) 1.4772(3) 0.3458(3) 0.0582(11) Uani 1 1 d . . . . .
H20 H 1.1902 1.4413 0.3242 0.070 Uiso 1 1 calc R U . . .
C118 C 0.2912(4) 0.8249(3) 0.1636(3) 0.0564(10) Uani 1 1 d . . . . .
H21 H 0.3654 0.8277 0.1828 0.068 Uiso 1 1 calc R U . . .
C119 C 1.0342(3) 1.2017(3) 0.1234(3) 0.0560(10) Uani 1 1 d . . . . .
H22 H 1.0970 1.1776 0.1263 0.067 Uiso 1 1 calc R U . . .
C120 C 0.1957(4) 0.7526(3) 0.1787(3) 0.0594(11) Uani 1 1 d . . . . .
H23 H 0.1953 0.6991 0.2100 0.071 Uiso 1 1 calc R U . . .
C121 C 1.4928(4) 1.6765(3) 0.3783(3) 0.0597(11) Uani 1 1 d . . . . .
H24 H 1.5540 1.6512 0.3750 0.072 Uiso 1 1 calc R U . . .
C122 C 1.1709(4) 1.4747(3) 0.1226(3) 0.0631(12) Uani 1 1 d . . . . .
H33 H 1.2427 1.5076 0.1549 0.076 Uiso 1 1 calc R U . . .
H34 H 1.1126 1.4921 0.1504 0.076 Uiso 1 1 calc R U . . .
C123 C 0.8702(4) 1.6121(3) 0.4553(3) 0.0530(10) Uani 1 1 d . . . . .
C124 C 0.6379(4) 1.2189(3) 0.3204(3) 0.0589(11) Uani 1 1 d . . . . .
H25 H 0.6280 1.1590 0.2902 0.071 Uiso 1 1 calc R U . . .
C125 C 0.7388(4) 1.2940(3) 0.3354(3) 0.0568(10) Uani 1 1 d . . . . .
H26 H 0.8069 1.2930 0.3168 0.068 Uiso 1 1 calc R U . . .
C126 C 0.0422(4) 0.9578(3) 0.2991(3) 0.0665(13) Uani 1 1 d . . . . .
H35 H 0.0764 0.9580 0.2477 0.080 Uiso 1 1 calc R U . . .
H36 H -0.0378 0.9480 0.2839 0.080 Uiso 1 1 calc R U . . .
C127 C 1.3096(4) 1.7461(3) 0.3918(3) 0.0653(12) Uani 1 1 d . . . . .
H27 H 1.2479 1.7705 0.3968 0.078 Uiso 1 1 calc R U . . .
C128 C 1.4152(4) 1.8116(3) 0.3941(3) 0.0661(12) Uani 1 1 d . . . . .
H28 H 1.4225 1.8784 0.4020 0.079 Uiso 1 1 calc R U . . .
C129 C 1.3048(4) 1.3193(5) 0.2038(3) 0.0822(15) Uani 1 1 d . . . . .
H37 H 1.3262 1.3803 0.2378 0.123 Uiso 1 1 calc R U . . .
H38 H 1.3701 1.2964 0.1988 0.123 Uiso 1 1 calc R U . . .
H39 H 1.2509 1.2717 0.2294 0.123 Uiso 1 1 calc R U . . .
C130 C 0.0165(4) 1.0850(3) 0.4003(3) 0.0648(12) Uani 1 1 d . . . . .
H40 H 0.0621 1.1216 0.4502 0.078 Uiso 1 1 calc R U . . .
H41 H -0.0359 1.0279 0.4179 0.078 Uiso 1 1 calc R U . . .
C131 C 1.2540(4) 1.3342(4) 0.1187(3) 0.0613(11) Uani 1 1 d . . . . .
H42 H 1.3094 1.3815 0.0927 0.074 Uiso 1 1 calc R U . . .
H43 H 1.2341 1.2727 0.0842 0.074 Uiso 1 1 calc R U . . .
C132 C 1.7178(4) 1.8100(4) 0.3895(3) 0.0631(12) Uani 1 1 d . . . . .
H44 H 1.7078 1.7542 0.4233 0.076 Uiso 1 1 calc R U . . .
H45 H 1.7811 1.8618 0.4170 0.076 Uiso 1 1 calc R U . . .
C133 C 1.6323(5) 1.9513(4) 0.3820(3) 0.0702(13) Uani 1 1 d . . . . .
H46 H 1.5646 1.9636 0.3542 0.084 Uiso 1 1 calc R U . . .
H47 H 1.6933 1.9779 0.3495 0.084 Uiso 1 1 calc R U . . .
C134 C -0.5084(5) 0.6692(4) 0.1333(4) 0.0865(16) Uani 1 1 d . . . . .
H48 H -0.5415 0.6409 0.1807 0.130 Uiso 1 1 calc R U . . .
H49 H -0.5661 0.6796 0.0930 0.130 Uiso 1 1 calc R U . . .
H50 H -0.4542 0.7307 0.1512 0.130 Uiso 1 1 calc R U . . .
C135 C 1.7420(5) 1.7814(5) 0.3055(4) 0.0910(19) Uani 1 1 d . . . . .
H51 H 1.6801 1.7292 0.2788 0.137 Uiso 1 1 calc R U . . .
H52 H 1.8091 1.7597 0.3110 0.137 Uiso 1 1 calc R U . . .
H53 H 1.7526 1.8368 0.2722 0.137 Uiso 1 1 calc R U . . .
C136 C 1.1685(6) 1.5111(4) 0.0359(4) 0.0943(18) Uani 1 1 d . . . . .
H54 H 1.2300 1.4991 0.0097 0.141 Uiso 1 1 calc R U . . .
H55 H 1.1752 1.5802 0.0400 0.141 Uiso 1 1 calc R U . . .
H56 H 1.0988 1.4770 0.0029 0.141 Uiso 1 1 calc R U . . .
C137 C -0.3951(5) 0.4012(4) 0.1562(4) 0.0839(16) Uani 1 1 d . . . . .
H57 H -0.4527 0.3854 0.1090 0.126 Uiso 1 1 calc R U . . .
H58 H -0.4101 0.3507 0.1944 0.126 Uiso 1 1 calc R U . . .
H59 H -0.3234 0.4062 0.1372 0.126 Uiso 1 1 calc R U . . .
C138 C 1.6590(6) 2.0033(4) 0.4679(4) 0.101(2) Uani 1 1 d . . . . .
H60 H 1.5991 1.9771 0.5004 0.151 Uiso 1 1 calc R U . . .
H61 H 1.6672 2.0721 0.4637 0.151 Uiso 1 1 calc R U . . .
H62 H 1.7279 1.9940 0.4947 0.151 Uiso 1 1 calc R U . . .
C139 C 0.0597(5) 0.8746(4) 0.3461(4) 0.0878(17) Uani 1 1 d . . . . .
H63 H 0.1381 0.8864 0.3659 0.132 Uiso 1 1 calc R U . . .
H64 H 0.0348 0.8152 0.3099 0.132 Uiso 1 1 calc R U . . .
H65 H 0.0174 0.8682 0.3931 0.132 Uiso 1 1 calc R U . . .
C140 C -0.0472(6) 1.1469(5) 0.3580(4) 0.101(2) Uani 1 1 d . . . . .
H66 H 0.0043 1.2058 0.3439 0.151 Uiso 1 1 calc R U . . .
H67 H -0.0964 1.1636 0.3947 0.151 Uiso 1 1 calc R U . . .
H68 H -0.0908 1.1117 0.3077 0.151 Uiso 1 1 calc R U . . .


_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
N1 C105 1.356(5) . ?
N1 C88 1.396(5) . ?
N2 C87 1.366(5) . ?
N2 C90 1.400(5) . ?
N3 C106 1.369(5) . ?
N3 C86 1.395(5) . ?
N4 C71 1.362(5) . ?
N4 C98 1.382(5) . ?
O1 C91 1.220(5) . ?
O2 C112 1.220(5) . ?
C71 C117 1.394(6) . ?
C71 C75 1.466(6) . ?
N5 C83 1.386(5) . ?
N5 C122 1.456(6) . ?
N5 C131 1.458(6) . ?
O3 C123 1.221(5) . ?
C74 C93 1.390(6) . ?
C74 C110 1.392(6) . ?
C74 C87 1.470(5) . ?
C75 C127 1.381(6) . ?
C75 C101 1.391(6) . ?
O4 C95 1.212(5) . ?
N6 C92 1.383(5) . ?
N6 C111 1.449(6) . ?
N6 C114 1.466(5) . ?
C78 C84 1.387(6) . ?
C78 C96 1.390(6) . ?
C79 C98 1.376(6) . ?
C79 C97 1.432(6) . ?
C79 C123 1.486(6) . ?
C80 C88 1.400(6) . ?
C80 C81 1.427(6) . ?
C80 C91 1.477(6) . ?
C81 C90 1.393(6) . ?
C81 C95 1.488(6) . ?
C82 C85 1.375(6) . ?
C82 C84 1.395(6) . ?
C83 C115 1.411(6) . ?
C83 C119 1.421(6) . ?
C84 C105 1.461(6) . ?
C85 C92 1.413(6) . ?
C86 C125 1.401(6) . ?
C86 C97 1.411(6) . ?
C87 C116 1.382(6) . ?
C88 C118 1.396(6) . ?
N7 C102 1.380(6) . ?
N7 C132 1.474(6) . ?
N7 C133 1.476(6) . ?
C90 C113 1.403(6) . ?
C91 C95 1.551(6) . ?
C92 C96 1.406(6) . ?
C93 C119 1.365(6) . ?
C94 C108 1.369(6) . ?
C94 C103 1.408(6) . ?
C97 C112 1.482(6) . ?
C98 C109 1.414(6) . ?
C99 C107 1.373(6) . ?
C99 C103 1.396(6) . ?
C100 N8 1.378(5) . ?
C100 C108 1.417(6) . ?
C100 C107 1.417(5) . ?
C101 C121 1.360(6) . ?
C102 C128 1.393(6) . ?
C102 C121 1.425(6) . ?
C103 C106 1.444(6) . ?
N8 C126 1.458(5) . ?
N8 C130 1.461(6) . ?
C105 C120 1.403(6) . ?
C106 C124 1.403(6) . ?
C109 C117 1.377(6) . ?
C110 C115 1.383(6) . ?
C111 C134 1.501(7) . ?
C112 C123 1.546(6) . ?
C113 C116 1.374(6) . ?
C114 C137 1.486(7) . ?
C118 C120 1.400(6) . ?
C122 C136 1.510(7) . ?
C124 C125 1.402(6) . ?
C126 C139 1.483(8) . ?
C127 C128 1.388(7) . ?
C129 C131 1.493(7) . ?
C130 C140 1.473(8) . ?
C132 C135 1.478(7) . ?
C133 C138 1.497(7) . ?

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
C105 N1 C88 111.0(3) . . ?
C87 N2 C90 110.7(4) . . ?
C106 N3 C86 111.1(3) . . ?
C71 N4 C98 111.2(4) . . ?
N4 C71 C117 106.4(4) . . ?
N4 C71 C75 123.3(4) . . ?
C117 C71 C75 130.2(4) . . ?
C83 N5 C122 122.1(4) . . ?
C83 N5 C131 121.3(4) . . ?
C122 N5 C131 116.5(3) . . ?
C93 C74 C110 116.9(4) . . ?
C93 C74 C87 120.5(4) . . ?
C110 C74 C87 122.6(4) . . ?
C127 C75 C101 116.3(4) . . ?
C127 C75 C71 123.1(4) . . ?
C101 C75 C71 120.7(4) . . ?
C92 N6 C111 122.8(4) . . ?
C92 N6 C114 120.4(3) . . ?
C111 N6 C114 116.3(3) . . ?
C84 C78 C96 122.4(4) . . ?
C98 C79 C97 138.9(4) . . ?
C98 C79 C123 128.8(4) . . ?
C97 C79 C123 92.2(3) . . ?
C88 C80 C81 138.5(4) . . ?
C88 C80 C91 129.4(4) . . ?
C81 C80 C91 92.0(3) . . ?
C90 C81 C80 139.1(4) . . ?
C90 C81 C95 128.1(4) . . ?
C80 C81 C95 92.8(3) . . ?
C85 C82 C84 121.4(4) . . ?
N5 C83 C115 122.1(4) . . ?
N5 C83 C119 121.4(4) . . ?
C115 C83 C119 116.5(4) . . ?
C78 C84 C82 117.1(4) . . ?
C78 C84 C105 120.7(4) . . ?
C82 C84 C105 122.2(4) . . ?
C82 C85 C92 122.0(4) . . ?
N3 C86 C125 106.4(4) . . ?
N3 C86 C97 119.4(4) . . ?
C125 C86 C97 133.9(4) . . ?
N2 C87 C116 106.4(3) . . ?
N2 C87 C74 123.4(4) . . ?
C116 C87 C74 130.3(4) . . ?
N1 C88 C118 106.2(4) . . ?
N1 C88 C80 119.9(4) . . ?
C118 C88 C80 133.6(4) . . ?
C102 N7 C132 121.3(4) . . ?
C102 N7 C133 122.2(4) . . ?
C132 N7 C133 116.5(4) . . ?
C81 C90 N2 119.8(4) . . ?
C81 C90 C113 135.0(4) . . ?
N2 C90 C113 105.1(4) . . ?
O1 C91 C80 134.2(4) . . ?
O1 C91 C95 137.4(4) . . ?
C80 C91 C95 88.4(3) . . ?
N6 C92 C96 122.1(4) . . ?
N6 C92 C85 121.5(4) . . ?
C96 C92 C85 116.4(4) . . ?
C119 C93 C74 122.4(4) . . ?
C108 C94 C103 122.4(4) . . ?
O4 C95 C81 134.6(4) . . ?
O4 C95 C91 138.5(4) . . ?
C81 C95 C91 86.8(3) . . ?
C78 C96 C92 120.7(4) . . ?
C86 C97 C79 138.2(4) . . ?
C86 C97 C112 129.5(4) . . ?
C79 C97 C112 92.2(3) . . ?
C79 C98 N4 120.1(4) . . ?
C79 C98 C109 134.4(4) . . ?
N4 C98 C109 105.4(4) . . ?
C107 C99 C103 121.6(4) . . ?
N8 C100 C108 122.2(4) . . ?
N8 C100 C107 122.5(4) . . ?
C108 C100 C107 115.3(4) . . ?
C121 C101 C75 122.6(4) . . ?
N7 C102 C128 122.7(4) . . ?
N7 C102 C121 122.2(4) . . ?
C128 C102 C121 115.1(4) . . ?
C99 C103 C94 116.5(4) . . ?
C99 C103 C106 123.0(4) . . ?
C94 C103 C106 120.5(4) . . ?
C100 N8 C126 120.4(4) . . ?
C100 N8 C130 122.3(3) . . ?
C126 N8 C130 116.4(4) . . ?
N1 C105 C120 106.7(4) . . ?
N1 C105 C84 124.1(4) . . ?
C120 C105 C84 129.0(4) . . ?
N3 C106 C124 106.1(4) . . ?
N3 C106 C103 123.7(4) . . ?
C124 C106 C103 130.2(4) . . ?
C99 C107 C100 122.6(4) . . ?
C94 C108 C100 121.7(4) . . ?
C117 C109 C98 108.0(4) . . ?
C115 C110 C74 122.3(4) . . ?
N6 C111 C134 114.6(4) . . ?
O2 C112 C97 133.7(4) . . ?
O2 C112 C123 138.4(4) . . ?
C97 C112 C123 88.0(3) . . ?
C116 C113 C90 108.3(4) . . ?
N6 C114 C137 113.5(4) . . ?
C110 C115 C83 120.6(4) . . ?
C113 C116 C87 109.5(4) . . ?
C109 C117 C71 108.8(4) . . ?
C120 C118 C88 107.9(4) . . ?
C93 C119 C83 121.2(4) . . ?
C118 C120 C105 108.3(4) . . ?
C101 C121 C102 121.8(4) . . ?
N5 C122 C136 113.0(4) . . ?
O3 C123 C79 134.3(4) . . ?
O3 C123 C112 138.0(4) . . ?
C79 C123 C112 87.6(3) . . ?
C125 C124 C106 109.0(4) . . ?
C124 C125 C86 107.4(4) . . ?
N8 C126 C139 113.6(4) . . ?
C75 C127 C128 122.1(4) . . ?
C127 C128 C102 122.0(4) . . ?
N8 C130 C140 112.1(5) . . ?
N5 C131 C129 112.3(4) . . ?
N7 C132 C135 111.1(4) . . ?
N7 C133 C138 112.5(4) . . ?

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
C98 N4 C71 C117 0.5(5) . . . . ?
C98 N4 C71 C75 179.1(4) . . . . ?
N4 C71 C75 C127 -17.8(6) . . . . ?
C117 C71 C75 C127 160.4(5) . . . . ?
N4 C71 C75 C101 163.4(4) . . . . ?
C117 C71 C75 C101 -18.3(7) . . . . ?
C88 C80 C81 C90 4.5(8) . . . . ?
C91 C80 C81 C90 -178.6(5) . . . . ?
C88 C80 C81 C95 -176.0(5) . . . . ?
C91 C80 C81 C95 0.8(3) . . . . ?
C122 N5 C83 C115 3.3(7) . . . . ?
C131 N5 C83 C115 -173.5(4) . . . . ?
C122 N5 C83 C119 -176.7(4) . . . . ?
C131 N5 C83 C119 6.4(6) . . . . ?
C96 C78 C84 C82 0.2(6) . . . . ?
C96 C78 C84 C105 178.4(4) . . . . ?
C85 C82 C84 C78 -0.1(6) . . . . ?
C85 C82 C84 C105 -178.3(3) . . . . ?
C84 C82 C85 C92 -0.3(6) . . . . ?
C106 N3 C86 C125 1.0(5) . . . . ?
C106 N3 C86 C97 176.1(4) . . . . ?
C90 N2 C87 C116 0.3(4) . . . . ?
C90 N2 C87 C74 -179.1(3) . . . . ?
C93 C74 C87 N2 -162.4(4) . . . . ?
C110 C74 C87 N2 18.5(6) . . . . ?
C93 C74 C87 C116 18.3(7) . . . . ?
C110 C74 C87 C116 -160.8(5) . . . . ?
C105 N1 C88 C118 -0.6(4) . . . . ?
C105 N1 C88 C80 -175.0(3) . . . . ?
C81 C80 C88 N1 179.6(4) . . . . ?
C91 C80 C88 N1 3.7(6) . . . . ?
C81 C80 C88 C118 7.0(8) . . . . ?
C91 C80 C88 C118 -168.9(4) . . . . ?
C80 C81 C90 N2 -179.7(4) . . . . ?
C95 C81 C90 N2 1.0(6) . . . . ?
C80 C81 C90 C113 3.8(8) . . . . ?
C95 C81 C90 C113 -175.5(5) . . . . ?
C87 N2 C90 C81 -177.4(3) . . . . ?
C87 N2 C90 C113 0.0(4) . . . . ?
C88 C80 C91 O1 -1.8(8) . . . . ?
C81 C80 C91 O1 -179.1(5) . . . . ?
C88 C80 C91 C95 176.5(4) . . . . ?
C81 C80 C91 C95 -0.8(3) . . . . ?
C111 N6 C92 C96 -166.9(4) . . . . ?
C114 N6 C92 C96 4.0(6) . . . . ?
C111 N6 C92 C85 14.1(6) . . . . ?
C114 N6 C92 C85 -175.0(4) . . . . ?
C82 C85 C92 N6 179.7(4) . . . . ?
C82 C85 C92 C96 0.7(6) . . . . ?
C110 C74 C93 C119 2.2(6) . . . . ?
C87 C74 C93 C119 -176.9(4) . . . . ?
C90 C81 C95 O4 -3.4(8) . . . . ?
C80 C81 C95 O4 177.1(5) . . . . ?
C90 C81 C95 C91 178.7(4) . . . . ?
C80 C81 C95 C91 -0.8(3) . . . . ?
O1 C91 C95 O4 1.3(9) . . . . ?
C80 C91 C95 O4 -176.9(6) . . . . ?
O1 C91 C95 C81 179.0(5) . . . . ?
C80 C91 C95 C81 0.8(3) . . . . ?
C84 C78 C96 C92 0.1(6) . . . . ?
N6 C92 C96 C78 -179.6(4) . . . . ?
C85 C92 C96 C78 -0.6(6) . . . . ?
N3 C86 C97 C79 -178.4(5) . . . . ?
C125 C86 C97 C79 -4.9(9) . . . . ?
N3 C86 C97 C112 -2.3(6) . . . . ?
C125 C86 C97 C112 171.2(5) . . . . ?
C98 C79 C97 C86 -4.6(9) . . . . ?
C123 C79 C97 C86 177.4(5) . . . . ?
C98 C79 C97 C112 178.5(5) . . . . ?
C123 C79 C97 C112 0.5(3) . . . . ?
C97 C79 C98 N4 -179.0(4) . . . . ?
C123 C79 C98 N4 -1.5(6) . . . . ?
C97 C79 C98 C109 -0.6(9) . . . . ?
C123 C79 C98 C109 176.9(5) . . . . ?
C71 N4 C98 C79 177.9(4) . . . . ?
C71 N4 C98 C109 -1.0(5) . . . . ?
C127 C75 C101 C121 -1.3(7) . . . . ?
C71 C75 C101 C121 177.5(4) . . . . ?
C132 N7 C102 C128 168.6(4) . . . . ?
C133 N7 C102 C128 -7.6(7) . . . . ?
C132 N7 C102 C121 -10.1(7) . . . . ?
C133 N7 C102 C121 173.8(4) . . . . ?
C107 C99 C103 C94 0.4(6) . . . . ?
C107 C99 C103 C106 178.2(4) . . . . ?
C108 C94 C103 C99 -0.5(6) . . . . ?
C108 C94 C103 C106 -178.3(4) . . . . ?
C108 C100 N8 C126 -0.1(7) . . . . ?
C107 C100 N8 C126 179.6(4) . . . . ?
C108 C100 N8 C130 168.7(4) . . . . ?
C107 C100 N8 C130 -11.5(7) . . . . ?
C88 N1 C105 C120 0.8(4) . . . . ?
C88 N1 C105 C84 177.0(3) . . . . ?
C78 C84 C105 N1 -176.9(4) . . . . ?
C82 C84 C105 N1 1.2(6) . . . . ?
C78 C84 C105 C120 -1.5(6) . . . . ?
C82 C84 C105 C120 176.7(4) . . . . ?
C86 N3 C106 C124 -0.7(5) . . . . ?
C86 N3 C106 C103 -177.5(4) . . . . ?
C99 C103 C106 N3 -3.0(6) . . . . ?
C94 C103 C106 N3 174.7(4) . . . . ?
C99 C103 C106 C124 -178.9(4) . . . . ?
C94 C103 C106 C124 -1.3(7) . . . . ?
C103 C99 C107 C100 0.5(7) . . . . ?
N8 C100 C107 C99 179.0(4) . . . . ?
C108 C100 C107 C99 -1.3(6) . . . . ?
C103 C94 C108 C100 -0.3(7) . . . . ?
N8 C100 C108 C94 -179.1(4) . . . . ?
C107 C100 C108 C94 1.2(7) . . . . ?
C79 C98 C109 C117 -177.6(5) . . . . ?
N4 C98 C109 C117 1.0(5) . . . . ?
C93 C74 C110 C115 -1.7(7) . . . . ?
C87 C74 C110 C115 177.4(4) . . . . ?
C92 N6 C111 C134 -99.7(5) . . . . ?
C114 N6 C111 C134 89.0(5) . . . . ?
C86 C97 C112 O2 2.1(8) . . . . ?
C79 C97 C112 O2 179.5(5) . . . . ?
C86 C97 C112 C123 -177.8(4) . . . . ?
C79 C97 C112 C123 -0.4(3) . . . . ?
C81 C90 C113 C116 176.5(4) . . . . ?
N2 C90 C113 C116 -0.3(5) . . . . ?
C92 N6 C114 C137 -84.1(5) . . . . ?
C111 N6 C114 C137 87.4(5) . . . . ?
C74 C110 C115 C83 -0.1(7) . . . . ?
N5 C83 C115 C110 -178.6(4) . . . . ?
C119 C83 C115 C110 1.4(7) . . . . ?
C90 C113 C116 C87 0.5(5) . . . . ?
N2 C87 C116 C113 -0.5(5) . . . . ?
C74 C87 C116 C113 178.9(4) . . . . ?
C98 C109 C117 C71 -0.7(5) . . . . ?
N4 C71 C117 C109 0.1(5) . . . . ?
C75 C71 C117 C109 -178.3(4) . . . . ?
N1 C88 C118 C120 0.2(5) . . . . ?
C80 C88 C118 C120 173.5(4) . . . . ?
C74 C93 C119 C83 -0.9(7) . . . . ?
N5 C83 C119 C93 179.1(4) . . . . ?
C115 C83 C119 C93 -0.9(6) . . . . ?
C88 C118 C120 C105 0.3(5) . . . . ?
N1 C105 C120 C118 -0.6(5) . . . . ?
C84 C105 C120 C118 -176.7(4) . . . . ?
C75 C101 C121 C102 -1.0(7) . . . . ?
N7 C102 C121 C101 -177.8(4) . . . . ?
C128 C102 C121 C101 3.4(7) . . . . ?
C83 N5 C122 C136 -91.4(6) . . . . ?
C131 N5 C122 C136 85.5(5) . . . . ?
C98 C79 C123 O3 4.2(8) . . . . ?
C97 C79 C123 O3 -177.5(5) . . . . ?
C98 C79 C123 C112 -178.8(4) . . . . ?
C97 C79 C123 C112 -0.4(3) . . . . ?
O2 C112 C123 O3 -2.7(10) . . . . ?
C97 C112 C123 O3 177.2(6) . . . . ?
O2 C112 C123 C79 -179.5(5) . . . . ?
C97 C112 C123 C79 0.4(3) . . . . ?
N3 C106 C124 C125 0.1(5) . . . . ?
C103 C106 C124 C125 176.6(4) . . . . ?
C106 C124 C125 C86 0.5(5) . . . . ?
N3 C86 C125 C124 -0.9(5) . . . . ?
C97 C86 C125 C124 -174.9(4) . . . . ?
C100 N8 C126 C139 82.3(6) . . . . ?
C130 N8 C126 C139 -87.1(6) . . . . ?
C101 C75 C127 C128 1.0(7) . . . . ?
C71 C75 C127 C128 -177.8(4) . . . . ?
C75 C127 C128 C102 1.7(8) . . . . ?
N7 C102 C128 C127 177.5(5) . . . . ?
C121 C102 C128 C127 -3.8(7) . . . . ?
C100 N8 C130 C140 97.0(6) . . . . ?
C126 N8 C130 C140 -93.8(6) . . . . ?
C83 N5 C131 C129 -87.7(5) . . . . ?
C122 N5 C131 C129 95.3(5) . . . . ?
C102 N7 C132 C135 89.3(6) . . . . ?
C133 N7 C132 C135 -94.3(5) . . . . ?
C102 N7 C133 C138 92.5(6) . . . . ?
C132 N7 C133 C138 -83.7(6) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.071

