# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mo_ZHAOYL170420_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2206039'
loop_
_audit_author_name
_audit_author_address
'Z.-G Han'
;Prof
China
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2022-12-05 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            'C44 H40 N8'
_chemical_formula_weight         680.84

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'

_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                   7.229(3)
_cell_length_b                   10.250(4)
_cell_length_c                   13.167(5)
_cell_angle_alpha                104.78(2)
_cell_angle_beta                 92.54(2)
_cell_angle_gamma                94.52(2)
_cell_volume                     938.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    3715
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17918
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3312
_reflns_number_gt                2266
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0508P)²+0.1976P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3312
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.2927(3) 0.81959(19) 0.66127(14) 0.0424(5) Uani 1 1 d . . . . .
H1 H 0.2094 0.8918 0.6677 0.051 Uiso 1 1 calc R U . . .
C2 C 0.4899(3) 0.88841(19) 0.67860(15) 0.0417(5) Uani 1 1 d . . . . .
C3 C 0.6275(3) 0.8493(2) 0.73763(18) 0.0610(6) Uani 1 1 d . . . . .
H3 H 0.6009 0.7778 0.7677 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8050(3) 0.9160(3) 0.7523(2) 0.0754(8) Uani 1 1 d . . . . .
H4 H 0.8966 0.8893 0.7926 0.091 Uiso 1 1 calc R U . . .
C5 C 0.8462(4) 1.0212(3) 0.7078(2) 0.0746(8) Uani 1 1 d . . . . .
H5 H 0.9655 1.0655 0.7177 0.090 Uiso 1 1 calc R U . . .
C6 C 0.7114(4) 1.0610(2) 0.6487(2) 0.0669(7) Uani 1 1 d . . . . .
H6 H 0.7391 1.1319 0.6180 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5345(3) 0.9953(2) 0.63499(16) 0.0528(6) Uani 1 1 d . . . . .
H7 H 0.4431 1.0235 0.5956 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2468(3) 0.72324(19) 0.55254(15) 0.0460(5) Uani 1 1 d . . . . .
C9 C 0.3790(4) 0.6559(2) 0.49370(18) 0.0635(6) Uani 1 1 d . . . . .
H9 H 0.5029 0.6705 0.5194 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3286(5) 0.5656(3) 0.3955(2) 0.0787(8) Uani 1 1 d . . . . .
H10 H 0.4187 0.5202 0.3561 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1461(5) 0.5441(3) 0.3574(2) 0.0782(8) Uani 1 1 d . . . . .
H11 H 0.1124 0.4833 0.2924 0.094 Uiso 1 1 calc R U . . .
C12 C 0.0141(4) 0.6115(3) 0.4143(2) 0.0749(8) Uani 1 1 d . . . . .
H12 H -0.1093 0.5978 0.3878 0.090 Uiso 1 1 calc R U . . .
C13 C 0.0637(3) 0.7002(2) 0.51133(18) 0.0619(6) Uani 1 1 d . . . . .
H13 H -0.0274 0.7454 0.5499 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2304(3) 0.7738(2) 0.91707(15) 0.0465(5) Uani 1 1 d . . . . .
H14 H 0.2158 0.8324 0.9823 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2477(2) 0.63446(19) 0.91600(14) 0.0386(5) Uani 1 1 d . . . . .
C16 C 0.2848(2) 0.42161(19) 0.86807(15) 0.0393(5) Uani 1 1 d . . . . .
C17 C 0.3086(3) 0.2892(2) 0.81402(17) 0.0497(5) Uani 1 1 d . . . . .
H17 H 0.3249 0.2663 0.7422 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3074(3) 0.1929(2) 0.87041(19) 0.0565(6) Uani 1 1 d . . . . .
H18 H 0.3231 0.1038 0.8356 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2834(3) 0.2253(2) 0.97804(19) 0.0604(6) Uani 1 1 d . . . . .
H19 H 0.2836 0.1573 1.0133 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2595(3) 0.3554(2) 1.03348(17) 0.0518(5) Uani 1 1 d . . . . .
H20 H 0.2435 0.3774 1.1054 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2606(2) 0.45236(19) 0.97642(15) 0.0391(5) Uani 1 1 d . . . . .
C22 C 0.2055(3) 0.6673(2) 1.11137(15) 0.0539(6) Uani 1 1 d . . . . .
H22A H 0.0925 0.7102 1.1096 0.081 Uiso 1 1 calc R U . . .
H22B H 0.3078 0.7352 1.1370 0.081 Uiso 1 1 calc R U . . .
H22C H 0.1953 0.6081 1.1572 0.081 Uiso 1 1 calc R U . . .
H2A H 0.271(3) 0.661(2) 0.7339(15) 0.050(6) Uiso 1 1 d . . . . .
N1 N 0.2327(2) 0.82720(16) 0.83766(13) 0.0468(4) Uani 1 1 d . . . . .
N2 N 0.2431(2) 0.74772(18) 0.73993(13) 0.0468(4) Uani 1 1 d . . . . .
N3 N 0.2758(2) 0.53694(15) 0.83143(12) 0.0414(4) Uani 1 1 d . . . . .
N4 N 0.2373(2) 0.58903(16) 1.00573(11) 0.0404(4) 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
C1 N2 1.458(2) . ?
C1 C2 1.520(3) . ?
C1 C8 1.523(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.381(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.374(3) . ?
C8 C13 1.387(3) . ?
C9 C10 1.399(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N1 1.298(2) . ?
C14 C15 1.440(3) . ?
C14 H14 0.9300 . ?
C15 N3 1.328(2) . ?
C15 N4 1.379(2) . ?
C16 N3 1.391(2) . ?
C16 C17 1.391(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.377(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 N4 1.381(2) . ?
C22 N4 1.456(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 N2 1.345(2) . ?
N2 H2A 0.91(2) . ?

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
N2 C1 C2 113.88(15) . . ?
N2 C1 C8 108.35(15) . . ?
C2 C1 C8 114.44(16) . . ?
N2 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
C8 C1 H1 106.5 . . ?
C3 C2 C7 118.1(2) . . ?
C3 C2 C1 122.45(19) . . ?
C7 C2 C1 119.40(18) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C1 122.7(2) . . ?
C13 C8 C1 119.04(19) . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.3(2) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
N1 C14 C15 127.64(18) . . ?
N1 C14 H14 116.2 . . ?
C15 C14 H14 116.2 . . ?
N3 C15 N4 112.78(16) . . ?
N3 C15 C14 125.05(17) . . ?
N4 C15 C14 122.17(17) . . ?
N3 C16 C17 130.12(18) . . ?
N3 C16 C21 110.33(16) . . ?
C17 C16 C21 119.54(18) . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 121.9(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 116.5(2) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
N4 C21 C20 131.75(18) . . ?
N4 C21 C16 105.51(16) . . ?
C20 C21 C16 122.73(19) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 N1 N2 119.71(17) . . ?
N1 N2 C1 115.01(16) . . ?
N1 N2 H2A 117.4(13) . . ?
C1 N2 H2A 121.6(13) . . ?
C15 N3 C16 104.66(15) . . ?
C15 N4 C21 106.72(15) . . ?
C15 N4 C22 127.57(17) . . ?
C21 N4 C22 125.71(16) . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_mo_ZHAOYL161219_0m
_database_code_depnum_ccdc_archive 'CCDC 2206040'
loop_
_audit_author_name
_audit_author_address
'Z.-G Han'
;Prof
China
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H21 N3 O2'
_chemical_formula_weight         335.40

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                   8.6293(6)
_cell_length_b                   9.8432(5)
_cell_length_c                   11.6919(7)
_cell_angle_alpha                107.899(2)
_cell_angle_beta                 107.718(3)
_cell_angle_gamma                94.320(3)
_cell_volume                     884.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4809
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11408
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.0877
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.213
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             3087
_reflns_number_gt                2338
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1617P)²+0.2899P] 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         3087
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2542
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.2220(3) 0.5509(3) 1.1632(3) 0.0322(7) Uani 1 1 d . . . . .
C2 C 0.2706(4) 0.6823(3) 1.2651(3) 0.0449(8) Uani 1 1 d . . . . .
H2 H 0.2310 0.6969 1.3327 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3795(5) 0.7901(4) 1.2624(4) 0.0570(10) Uani 1 1 d . . . . .
H3 H 0.4142 0.8788 1.3295 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4385(4) 0.7687(4) 1.1608(4) 0.0572(10) Uani 1 1 d . . . . .
H4 H 0.5123 0.8431 1.1617 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3890(4) 0.6382(3) 1.0586(3) 0.0464(8) Uani 1 1 d . . . . .
H5 H 0.4285 0.6251 0.9910 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2784(3) 0.5266(3) 1.0588(3) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.1033(3) 0.3257(3) 1.0242(3) 0.0301(7) Uani 1 1 d . . . . .
C8 C -0.0026(4) 0.1796(3) 0.9780(3) 0.0408(8) Uani 1 1 d . . . . .
H8A H 0.0417 0.1302 1.0375 0.049 Uiso 1 1 calc R U . . .
H8B H -0.1131 0.1919 0.9779 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1155(4) -0.0582(3) 0.7292(3) 0.0328(7) Uani 1 1 d . . . . .
C10 C 0.2671(3) -0.1183(3) 0.7298(3) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.3198(4) -0.1479(3) 0.6239(3) 0.0446(8) Uani 1 1 d . . . . .
H11 H 0.2550 -0.1351 0.5496 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4664(5) -0.1959(4) 0.6288(4) 0.0588(10) Uani 1 1 d . . . . .
H12 H 0.4994 -0.2156 0.5576 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5652(4) -0.2151(4) 0.7382(4) 0.0585(10) Uani 1 1 d . . . . .
H13 H 0.6642 -0.2478 0.7410 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5150(4) -0.1851(4) 0.8433(4) 0.0525(9) Uani 1 1 d . . . . .
H14 H 0.5808 -0.1977 0.9173 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3699(4) -0.1371(3) 0.8398(3) 0.0398(7) Uani 1 1 d . . . . .
H15 H 0.3388 -0.1166 0.9119 0.048 Uiso 1 1 calc R U . . .
C16 C -0.0303(4) -0.0946(3) 0.6111(3) 0.0387(7) Uani 1 1 d . . . . .
C17 C -0.1841(6) -0.2719(5) 0.4058(4) 0.0823(15) Uani 1 1 d . . . . .
H17A H -0.2553 -0.2002 0.4065 0.099 Uiso 1 1 calc R U . . .
H17B H -0.1439 -0.2827 0.3351 0.099 Uiso 1 1 calc R U . . .
C18 C -0.2777(6) -0.4102(5) 0.3886(5) 0.0867(15) Uani 1 1 d . . . . .
H18A H -0.2037 -0.4767 0.4007 0.130 Uiso 1 1 calc R U . . .
H18B H -0.3582 -0.4494 0.3036 0.130 Uiso 1 1 calc R U . . .
H18C H -0.3331 -0.3958 0.4501 0.130 Uiso 1 1 calc R U . . .
C19 C 0.0258(5) 0.4095(4) 1.2237(3) 0.0505(9) Uani 1 1 d . . . . .
H19A H 0.0833 0.4757 1.3093 0.076 Uiso 1 1 calc R U . . .
H19B H 0.0174 0.3116 1.2234 0.076 Uiso 1 1 calc R U . . .
H19C H -0.0832 0.4299 1.1928 0.076 Uiso 1 1 calc R U . . .
C20 C 0.2017(3) 0.3826(3) 0.9728(3) 0.0331(7) Uani 1 1 d . . . . .
H20 H 0.2164 0.3362 0.8956 0.040 Uiso 1 1 calc R U . . .
H2A H -0.096(4) 0.090(3) 0.791(3) 0.041(9) Uiso 1 1 d . . . . .
N1 N 0.1160(3) 0.4265(2) 1.1416(2) 0.0323(6) Uani 1 1 d . . . . .
N2 N -0.0140(3) 0.0890(3) 0.8510(3) 0.0434(7) Uani 1 1 d . . . . .
N3 N 0.1150(3) 0.0279(2) 0.8397(2) 0.0353(6) Uani 1 1 d . . . . .
O1 O -0.1318(4) -0.0182(3) 0.5954(2) 0.0807(10) Uani 1 1 d . . . . .
O2 O -0.0448(3) -0.2233(2) 0.5261(2) 0.0649(8) 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
C1 N1 1.379(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9300 . ?
C6 C20 1.427(4) . ?
C7 C20 1.357(4) . ?
C7 N1 1.391(3) . ?
C7 C8 1.489(4) . ?
C8 N2 1.446(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.311(4) . ?
C9 C10 1.475(4) . ?
C9 C16 1.479(4) . ?
C10 C15 1.397(4) . ?
C10 C11 1.403(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O1 1.205(4) . ?
C16 O2 1.317(4) . ?
C17 C18 1.453(7) . ?
C17 O2 1.457(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N1 1.445(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
N2 N3 1.327(4) . ?
N2 H2A 0.83(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
N1 C1 C2 129.9(3) . . ?
N1 C1 C6 107.9(2) . . ?
C2 C1 C6 122.3(3) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C20 134.5(3) . . ?
C1 C6 C20 106.8(2) . . ?
C20 C7 N1 109.5(2) . . ?
C20 C7 C8 131.0(3) . . ?
N1 C7 C8 119.4(3) . . ?
N2 C8 C7 113.8(3) . . ?
N2 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 C10 116.5(2) . . ?
N3 C9 C16 121.3(3) . . ?
C10 C9 C16 122.2(3) . . ?
C15 C10 C11 117.6(3) . . ?
C15 C10 C9 120.9(3) . . ?
C11 C10 C9 121.3(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O1 C16 O2 122.3(3) . . ?
O1 C16 C9 123.9(3) . . ?
O2 C16 C9 113.6(3) . . ?
C18 C17 O2 109.8(4) . . ?
C18 C17 H17A 109.7 . . ?
O2 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
O2 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C20 C6 107.6(3) . . ?
C7 C20 H20 126.2 . . ?
C6 C20 H20 126.2 . . ?
C1 N1 C7 108.2(2) . . ?
C1 N1 C19 125.1(3) . . ?
C7 N1 C19 126.5(3) . . ?
N3 N2 C8 117.4(3) . . ?
N3 N2 H2A 126(2) . . ?
C8 N2 H2A 116(2) . . ?
C9 N3 N2 122.0(2) . . ?
C16 O2 C17 118.8(3) . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_zhaoyl190410_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2206045'
loop_
_audit_author_name
_audit_author_address
'Z.-G Han'
;Prof
China
;
_audit_update_record             
;
2022-09-08 deposited with the CCDC.	2022-12-05 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            'C25 H17 N3 O3'
_chemical_formula_weight         407.41

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.054(2)
_cell_length_b                   8.4979(14)
_cell_length_c                   19.460(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.390(5)
_cell_angle_gamma                90
_cell_volume                     1976.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    188(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      188(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40461
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.619
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3489
_reflns_number_gt                2692
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0760P)²+1.5053P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3489
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
C1 C 0.3186(2) 0.6751(3) 0.23793(13) 0.0463(6) Uani 1 1 d . . . . .
H1 H 0.3296 0.7350 0.2795 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2196(2) 0.6895(4) 0.19419(14) 0.0543(7) Uani 1 1 d . . . . .
H2 H 0.1630 0.7586 0.2059 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2025(2) 0.6050(4) 0.13423(15) 0.0622(8) Uani 1 1 d . . . . .
H3 H 0.1334 0.6131 0.1049 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2856(3) 0.5078(4) 0.11612(15) 0.0681(9) Uani 1 1 d . . . . .
H4 H 0.2742 0.4508 0.0738 0.082 Uiso 1 1 calc R U . . .
C5 C 0.3858(2) 0.4930(4) 0.15949(13) 0.0539(7) Uani 1 1 d . . . . .
H5 H 0.4432 0.4271 0.1464 0.065 Uiso 1 1 calc R U . . .
C6 C 0.40260(19) 0.5742(3) 0.22201(11) 0.0378(5) Uani 1 1 d . . . . .
C7 C 0.50486(18) 0.5478(3) 0.27186(11) 0.0347(5) Uani 1 1 d . . . . .
C8 C 0.5117(2) 0.6295(3) 0.33990(12) 0.0406(6) Uani 1 1 d . . . . .
C9 C 0.4472(3) 0.5768(4) 0.39004(14) 0.0589(8) Uani 1 1 d . . . . .
H9 H 0.4051 0.4827 0.3815 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4424(3) 0.6552(4) 0.45065(15) 0.0708(9) Uani 1 1 d . . . . .
H10 H 0.3973 0.6171 0.4837 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5020(3) 0.7860(4) 0.46264(17) 0.0703(9) Uani 1 1 d . . . . .
H11 H 0.4977 0.8404 0.5048 0.084 Uiso 1 1 calc R U . . .
C12 C 0.5682(3) 0.8458(4) 0.4186(2) 0.0752(11) Uani 1 1 d . . . . .
H12 H 0.6102 0.9390 0.4297 0.090 Uiso 1 1 calc R U . . .
C13 C 0.5740(2) 0.7637(3) 0.35274(17) 0.0629(8) Uani 1 1 d . . . . .
H13 H 0.6196 0.8024 0.3201 0.075 Uiso 1 1 calc R U . . .
C14 C 0.64984(19) 0.3086(3) 0.35511(12) 0.0403(6) Uani 1 1 d . . . . .
C15 C 0.7506(2) 0.2561(3) 0.40718(12) 0.0426(6) Uani 1 1 d . . . . .
C16 C 0.85624(18) 0.3221(3) 0.39824(11) 0.0373(5) Uani 1 1 d . . . . .
C17 C 0.86687(18) 0.4243(3) 0.34465(12) 0.0381(5) Uani 1 1 d . . . . .
C18 C 0.77403(19) 0.4789(3) 0.29408(12) 0.0415(6) Uani 1 1 d . . . . .
C19 C 0.96350(19) 0.3098(3) 0.43864(12) 0.0402(6) Uani 1 1 d . . . . .
C20 C 1.0051(2) 0.2298(3) 0.49939(14) 0.0539(7) Uani 1 1 d . . . . .
H20 H 0.9582 0.1624 0.5219 0.065 Uiso 1 1 calc R U . . .
C21 C 1.1156(2) 0.2508(4) 0.52582(16) 0.0644(8) Uani 1 1 d . . . . .
H21 H 1.1453 0.1974 0.5670 0.077 Uiso 1 1 calc R U . . .
C22 C 1.1845(2) 0.3498(4) 0.49274(17) 0.0656(9) Uani 1 1 d . . . . .
H22 H 1.2603 0.3624 0.5123 0.079 Uiso 1 1 calc R U . . .
C23 C 1.1470(2) 0.4288(4) 0.43344(16) 0.0571(7) Uani 1 1 d . . . . .
H23 H 1.1948 0.4957 0.4114 0.069 Uiso 1 1 calc R U . . .
C24 C 1.03484(19) 0.4070(3) 0.40638(13) 0.0427(6) Uani 1 1 d . . . . .
C25 C 1.0232(2) 0.5746(4) 0.29886(17) 0.0698(9) Uani 1 1 d . . . . .
H25A H 1.0180 0.5217 0.2538 0.105 Uiso 1 1 calc R U . . .
H25B H 1.1019 0.5951 0.3160 0.105 Uiso 1 1 calc R U . . .
H25C H 0.9822 0.6744 0.2938 0.105 Uiso 1 1 calc R U . . .
N1 N 0.57875(16) 0.4549(3) 0.25274(10) 0.0458(5) Uani 1 1 d . . . . .
N2 N 0.66933(15) 0.4225(2) 0.30617(9) 0.0405(5) Uani 1 1 d . . . . .
N3 N 0.97474(16) 0.4743(2) 0.34793(11) 0.0433(5) Uani 1 1 d . . . . .
O1 O 0.55794(14) 0.2556(2) 0.35768(9) 0.0534(5) Uani 1 1 d . . . . .
O2 O 0.73206(16) 0.1652(3) 0.45275(10) 0.0666(6) Uani 1 1 d . . . . .
O3 O 0.78250(15) 0.5683(3) 0.24664(10) 0.0668(6) 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
C1 C2 1.379(4) . ?
C1 C6 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.484(3) . ?
C7 N1 1.281(3) . ?
C7 C8 1.488(3) . ?
C8 C13 1.371(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.362(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.328(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.344(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.468(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.203(3) . ?
C14 N2 1.399(3) . ?
C14 C15 1.544(3) . ?
C15 O2 1.218(3) . ?
C15 C16 1.422(3) . ?
C16 C17 1.376(3) . ?
C16 C19 1.428(3) . ?
C17 N3 1.362(3) . ?
C17 C18 1.467(3) . ?
C18 O3 1.210(3) . ?
C18 N2 1.398(3) . ?
C19 C24 1.398(3) . ?
C19 C20 1.400(4) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(4) . ?
C23 H23 0.9500 . ?
C24 N3 1.390(3) . ?
C25 N3 1.457(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1 N2 1.434(3) . ?

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
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 120.8(2) . . ?
C1 C6 C7 121.0(2) . . ?
N1 C7 C6 117.0(2) . . ?
N1 C7 C8 125.8(2) . . ?
C6 C7 C8 117.21(19) . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 C7 121.1(2) . . ?
C9 C8 C7 120.0(2) . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 123.8(3) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C8 C13 C12 117.9(3) . . ?
C8 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
O1 C14 N2 121.6(2) . . ?
O1 C14 C15 121.1(2) . . ?
N2 C14 C15 117.35(19) . . ?
O2 C15 C16 126.2(2) . . ?
O2 C15 C14 117.2(2) . . ?
C16 C15 C14 116.6(2) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 C19 107.3(2) . . ?
C15 C16 C19 131.7(2) . . ?
N3 C17 C16 110.1(2) . . ?
N3 C17 C18 125.0(2) . . ?
C16 C17 C18 124.8(2) . . ?
O3 C18 N2 120.7(2) . . ?
O3 C18 C17 125.3(2) . . ?
N2 C18 C17 113.9(2) . . ?
C24 C19 C20 119.5(2) . . ?
C24 C19 C16 106.0(2) . . ?
C20 C19 C16 134.5(2) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 117.0(3) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
N3 C24 C23 129.1(2) . . ?
N3 C24 C19 108.9(2) . . ?
C23 C24 C19 122.0(2) . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 N1 N2 113.63(18) . . ?
C14 N2 C18 125.89(19) . . ?
C14 N2 N1 116.58(19) . . ?
C18 N2 N1 115.58(19) . . ?
C17 N3 C24 107.69(19) . . ?
C17 N3 C25 127.8(2) . . ?
C24 N3 C25 124.5(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
C6 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C4 C5 C6 C7 174.1(3) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
C2 C1 C6 C7 -174.5(2) . . . . ?
C5 C6 C7 N1 4.1(3) . . . . ?
C1 C6 C7 N1 -179.0(2) . . . . ?
C5 C6 C7 C8 -175.0(2) . . . . ?
C1 C6 C7 C8 1.9(3) . . . . ?
N1 C7 C8 C13 79.9(3) . . . . ?
C6 C7 C8 C13 -101.1(3) . . . . ?
N1 C7 C8 C9 -105.1(3) . . . . ?
C6 C7 C8 C9 73.9(3) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C7 C8 C9 C10 -173.9(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C7 C8 C13 C12 174.3(2) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
O1 C14 C15 O2 -3.5(4) . . . . ?
N2 C14 C15 O2 175.0(2) . . . . ?
O1 C14 C15 C16 178.0(2) . . . . ?
N2 C14 C15 C16 -3.5(3) . . . . ?
O2 C15 C16 C17 -179.8(3) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
O2 C15 C16 C19 -3.5(5) . . . . ?
C14 C15 C16 C19 174.8(2) . . . . ?
C15 C16 C17 N3 178.5(2) . . . . ?
C19 C16 C17 N3 1.4(3) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C19 C16 C17 C18 -175.0(2) . . . . ?
N3 C17 C18 O3 4.4(4) . . . . ?
C16 C17 C18 O3 -179.7(3) . . . . ?
N3 C17 C18 N2 -173.5(2) . . . . ?
C16 C17 C18 N2 2.4(3) . . . . ?
C17 C16 C19 C24 -0.2(3) . . . . ?
C15 C16 C19 C24 -176.9(3) . . . . ?
C17 C16 C19 C20 177.9(3) . . . . ?
C15 C16 C19 C20 1.3(5) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
C16 C19 C20 C21 -177.4(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 N3 178.8(3) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C20 C19 C24 N3 -179.4(2) . . . . ?
C16 C19 C24 N3 -1.0(3) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C16 C19 C24 C23 177.6(2) . . . . ?
C6 C7 N1 N2 -173.85(19) . . . . ?
C8 C7 N1 N2 5.2(3) . . . . ?
O1 C14 N2 C18 -172.7(2) . . . . ?
C15 C14 N2 C18 8.8(3) . . . . ?
O1 C14 N2 N1 -9.4(3) . . . . ?
C15 C14 N2 N1 172.13(19) . . . . ?
O3 C18 N2 C14 173.9(2) . . . . ?
C17 C18 N2 C14 -8.2(3) . . . . ?
O3 C18 N2 N1 10.4(3) . . . . ?
C17 C18 N2 N1 -171.6(2) . . . . ?
C7 N1 N2 C14 80.5(3) . . . . ?
C7 N1 N2 C18 -114.4(2) . . . . ?
C16 C17 N3 C24 -2.0(3) . . . . ?
C18 C17 N3 C24 174.4(2) . . . . ?
C16 C17 N3 C25 175.6(3) . . . . ?
C18 C17 N3 C25 -7.9(4) . . . . ?
C23 C24 N3 C17 -176.7(3) . . . . ?
C19 C24 N3 C17 1.8(3) . . . . ?
C23 C24 N3 C25 5.6(4) . . . . ?
C19 C24 N3 C25 -175.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25C N1 0.98 2.62 3.556(4) 159.6 2_655
C25 H25C N1 0.98 2.62 3.556(4) 159.6 2_655
C25 H25C N1 0.98 2.62 3.556(4) 159.6 2_655

_refine_diff_density_max         0.778
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_mo_zhaoyl170119_0m
_database_code_depnum_ccdc_archive 'CCDC 2206863'
loop_
_audit_author_name
_audit_author_address
'Han Zhangang'
;Prof
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 Br N2 O2 S'
_chemical_formula_weight         457.38

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6077(8)
_cell_length_b                   20.7554(18)
_cell_length_c                   21.5557(19)
_cell_angle_alpha                88.200(3)
_cell_angle_beta                 77.200(3)
_cell_angle_gamma                89.702(3)
_cell_volume                     4189.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      23.23

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45157
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         23.34
_reflns_number_total             11916
_reflns_number_gt                9426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1813P)²+73.3837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11916
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1156
_refine_ls_wR_factor_ref         0.3821
_refine_ls_wR_factor_gt          0.3691
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.6482(2) 0.14617(9) 0.91223(7) 0.0838(6) Uani 1 1 d . . .
S1 S 0.3955(4) -0.17609(15) 0.63478(15) 0.0530(8) Uani 1 1 d . . .
O1 O 0.8648(11) 0.1422(5) 0.5859(4) 0.069(3) Uani 1 1 d . . .
O2 O 0.7916(12) 0.0698(5) 0.5252(4) 0.073(3) Uani 1 1 d . . .
N1 N 0.5858(11) 0.0251(5) 0.6333(5) 0.050(3) Uani 1 1 d . . .
N2 N 0.5700(12) 0.0002(5) 0.5815(5) 0.051(3) Uani 1 1 d . . .
H2A H 0.6182 0.0138 0.5450 0.062 Uiso 1 1 calc R . .
C1 C 0.6836(12) 0.0887(5) 0.7014(5) 0.039(2) Uani 1 1 d . . .
C2 C 0.7223(14) 0.1513(6) 0.7154(6) 0.049(3) Uani 1 1 d . . .
H2 H 0.7535 0.1818 0.6828 0.059 Uiso 1 1 calc R . .
C3 C 0.7134(15) 0.1666(6) 0.7778(6) 0.057(3) Uani 1 1 d . . .
H3 H 0.7420 0.2074 0.7867 0.068 Uiso 1 1 calc R . .
C4 C 0.6637(12) 0.1237(6) 0.8269(6) 0.051(3) Uani 1 1 d . . .
C5 C 0.6296(13) 0.0611(6) 0.8135(6) 0.051(3) Uani 1 1 d . . .
H5 H 0.6002 0.0305 0.8462 0.061 Uiso 1 1 calc R . .
C6 C 0.6402(13) 0.0455(6) 0.7506(6) 0.048(3) Uani 1 1 d . . .
H6 H 0.6167 0.0039 0.7416 0.058 Uiso 1 1 calc R . .
C7 C 0.6837(13) 0.0697(5) 0.6359(5) 0.043(3) Uani 1 1 d . . .
C8 C 0.7830(14) 0.0918(6) 0.5775(6) 0.052(3) Uani 1 1 d . . .
C9 C 0.4686(13) -0.0513(6) 0.5870(5) 0.046(3) Uani 1 1 d . . .
H9A H 0.4496 -0.0591 0.5455 0.056 Uiso 1 1 calc R . .
H9B H 0.3796 -0.0391 0.6152 0.056 Uiso 1 1 calc R . .
C10 C 0.5268(14) -0.1134(6) 0.6135(6) 0.052(3) Uani 1 1 d . . .
H10A H 0.5624 -0.1030 0.6507 0.062 Uiso 1 1 calc R . .
H10B H 0.6065 -0.1291 0.5817 0.062 Uiso 1 1 calc R . .
C11 C 0.2707(14) -0.0361(7) 0.8391(6) 0.058(3) Uani 1 1 d . . .
H11 H 0.3161 -0.0008 0.8156 0.069 Uiso 1 1 calc R . .
C12 C 0.2160(16) -0.0312(8) 0.9026(6) 0.066(4) Uani 1 1 d . . .
H12 H 0.2251 0.0073 0.9222 0.079 Uiso 1 1 calc R . .
C13 C 0.1455(17) -0.0839(9) 0.9390(7) 0.074(4) Uani 1 1 d . . .
H13 H 0.1141 -0.0811 0.9828 0.089 Uiso 1 1 calc R . .
C14 C 0.1238(16) -0.1386(8) 0.9099(7) 0.067(4) Uani 1 1 d . . .
H14 H 0.0713 -0.1721 0.9335 0.080 Uiso 1 1 calc R . .
C15 C 0.1797(14) -0.1457(6) 0.8438(6) 0.050(3) Uani 1 1 d . . .
C16 C 0.2591(12) -0.0945(5) 0.8085(5) 0.042(3) Uani 1 1 d . . .
C17 C 0.3207(13) -0.1020(5) 0.7436(5) 0.044(3) Uani 1 1 d . . .
H17 H 0.3695 -0.0674 0.7203 0.052 Uiso 1 1 calc R . .
C18 C 0.3117(14) -0.1585(6) 0.7133(6) 0.049(3) Uani 1 1 d . . .
C19 C 0.2254(15) -0.2089(6) 0.7496(6) 0.056(3) Uani 1 1 d . . .
H19 H 0.2096 -0.2464 0.7296 0.067 Uiso 1 1 calc R . .
C20 C 0.1668(16) -0.2031(6) 0.8119(6) 0.061(4) Uani 1 1 d . . .
H20 H 0.1166 -0.2377 0.8346 0.073 Uiso 1 1 calc R . .
C21 C 0.962(2) 0.1674(9) 0.5288(7) 0.086(5) Uani 1 1 d . . .
H21A H 0.9096 0.1785 0.4962 0.103 Uiso 1 1 calc R . .
H21B H 1.0333 0.1355 0.5123 0.103 Uiso 1 1 calc R . .
C22 C 1.030(2) 0.2256(9) 0.5470(9) 0.092(5) Uani 1 1 d . . .
H22A H 1.0908 0.2132 0.5752 0.138 Uiso 1 1 calc R . .
H22B H 0.9578 0.2545 0.5681 0.138 Uiso 1 1 calc R . .
H22C H 1.0860 0.2467 0.5096 0.138 Uiso 1 1 calc R . .
Br2 Br 0.1649(2) 0.16494(10) 0.93031(7) 0.0902(7) Uani 1 1 d . . .
S2 S -0.0878(5) -0.16811(17) 0.65555(17) 0.0669(10) Uani 1 1 d . . .
O3 O 0.3511(10) 0.1606(5) 0.6041(4) 0.061(2) Uani 1 1 d . . .
O4 O 0.2914(11) 0.0842(5) 0.5458(4) 0.067(3) Uani 1 1 d . . .
N3 N 0.0932(11) 0.0370(5) 0.6549(4) 0.047(2) Uani 1 1 d . . .
N4 N 0.0732(13) 0.0122(6) 0.6019(5) 0.063(3) Uani 1 1 d . . .
H4 H 0.1138 0.0270 0.5646 0.075 Uiso 1 1 calc R . .
C23 C 0.1846(12) 0.1069(5) 0.7204(5) 0.042(3) Uani 1 1 d . . .
C24 C 0.3028(13) 0.1335(6) 0.7369(6) 0.050(3) Uani 1 1 d . . .
H24 H 0.3868 0.1397 0.7062 0.060 Uiso 1 1 calc R . .
C25 C 0.2969(14) 0.1510(7) 0.7987(7) 0.059(3) Uani 1 1 d . . .
H25 H 0.3778 0.1678 0.8093 0.071 Uiso 1 1 calc R . .
C26 C 0.1724(15) 0.1439(7) 0.8452(7) 0.063(4) Uani 1 1 d . . .
C27 C 0.0545(15) 0.1181(7) 0.8286(7) 0.063(4) Uani 1 1 d . . .
H27 H -0.0299 0.1128 0.8593 0.075 Uiso 1 1 calc R . .
C28 C 0.0599(14) 0.1000(6) 0.7673(6) 0.053(3) Uani 1 1 d . . .
H28 H -0.0212 0.0829 0.7570 0.064 Uiso 1 1 calc R . .
C29 C 0.1859(13) 0.0832(6) 0.6557(5) 0.048(3) Uani 1 1 d . . .
C30 C 0.2798(13) 0.1080(6) 0.5975(7) 0.054(3) Uani 1 1 d . . .
C31 C -0.0243(13) -0.0428(6) 0.6124(6) 0.049(3) Uani 1 1 d . . .
H31A H -0.0589 -0.0490 0.5740 0.059 Uiso 1 1 calc R . .
H31B H -0.1060 -0.0331 0.6462 0.059 Uiso 1 1 calc R . .
C32 C 0.0425(14) -0.1053(6) 0.6300(6) 0.052(3) Uani 1 1 d . . .
H32A H 0.0914 -0.0975 0.6638 0.063 Uiso 1 1 calc R . .
H32B H 0.1128 -0.1194 0.5934 0.063 Uiso 1 1 calc R . .
C33 C -0.1503(15) -0.0501(7) 0.8716(6) 0.059(3) Uani 1 1 d . . .
H33 H -0.0580 -0.0339 0.8584 0.070 Uiso 1 1 calc R . .
C34 C -0.2279(18) -0.0357(8) 0.9302(7) 0.073(4) Uani 1 1 d . . .
H34 H -0.1902 -0.0087 0.9560 0.087 Uiso 1 1 calc R . .
C35 C -0.366(2) -0.0620(8) 0.9518(8) 0.082(5) Uani 1 1 d . . .
H35 H -0.4188 -0.0535 0.9924 0.099 Uiso 1 1 calc R . .
C36 C -0.4229(16) -0.1004(7) 0.9120(7) 0.064(4) Uani 1 1 d . . .
H36 H -0.5149 -0.1167 0.9263 0.077 Uiso 1 1 calc R . .
C37 C -0.3463(13) -0.1157(6) 0.8507(6) 0.050(3) Uani 1 1 d . . .
C38 C -0.2045(13) -0.0885(6) 0.8306(6) 0.049(3) Uani 1 1 d . . .
C39 C -0.1265(13) -0.1044(6) 0.7696(5) 0.047(3) Uani 1 1 d . . .
H39 H -0.0351 -0.0876 0.7551 0.056 Uiso 1 1 calc R . .
C40 C -0.1802(14) -0.1434(6) 0.7312(6) 0.048(3) Uani 1 1 d . . .
C41 C -0.3196(16) -0.1694(7) 0.7521(7) 0.063(4) Uani 1 1 d . . .
H41 H -0.3576 -0.1960 0.7261 0.075 Uiso 1 1 calc R . .
C42 C -0.3979(15) -0.1545(7) 0.8115(8) 0.067(4) Uani 1 1 d . . .
H42 H -0.4892 -0.1716 0.8252 0.080 Uiso 1 1 calc R . .
C43 C 0.4480(18) 0.1878(8) 0.5480(7) 0.076(5) Uani 1 1 d . . .
H43A H 0.3957 0.2014 0.5163 0.091 Uiso 1 1 calc R . .
H43B H 0.5181 0.1559 0.5297 0.091 Uiso 1 1 calc R . .
C44 C 0.520(2) 0.2444(9) 0.5688(9) 0.104(7) Uani 1 1 d . . .
H44A H 0.5809 0.2297 0.5962 0.155 Uiso 1 1 calc R . .
H44B H 0.4495 0.2731 0.5914 0.155 Uiso 1 1 calc R . .
H44C H 0.5765 0.2667 0.5321 0.155 Uiso 1 1 calc R . .
Br3 Br 0.3916(2) 0.35156(9) 0.42955(7) 0.0797(6) Uani 1 1 d . . .
S3 S 0.1429(4) 0.67031(16) 0.13290(16) 0.0574(9) Uani 1 1 d . . .
O5 O 0.6085(11) 0.3523(5) 0.1074(4) 0.066(3) Uani 1 1 d . . .
O6 O 0.5334(11) 0.4191(5) 0.0382(4) 0.067(3) Uani 1 1 d . . .
N5 N 0.3254(11) 0.4681(5) 0.1419(4) 0.046(2) Uani 1 1 d . . .
N6 N 0.3140(11) 0.4923(5) 0.0852(4) 0.044(2) Uani 1 1 d . . .
H6A H 0.3609 0.4783 0.0494 0.052 Uiso 1 1 calc R . .
C45 C 0.4205(11) 0.4052(5) 0.2145(5) 0.040(3) Uani 1 1 d . . .
C46 C 0.4473(14) 0.3414(6) 0.2339(6) 0.052(3) Uani 1 1 d . . .
H46 H 0.4700 0.3095 0.2040 0.062 Uiso 1 1 calc R . .
C47 C 0.4392(14) 0.3272(6) 0.2978(5) 0.050(3) Uani 1 1 d . . .
H47 H 0.4602 0.2853 0.3092 0.060 Uiso 1 1 calc R . .
C48 C 0.4026(12) 0.3704(6) 0.3453(6) 0.050(3) Uani 1 1 d . . .
C49 C 0.3724(14) 0.4349(6) 0.3245(6) 0.054(3) Uani 1 1 d . . .
H49 H 0.3446 0.4666 0.3544 0.065 Uiso 1 1 calc R . .
C50 C 0.3845(13) 0.4497(6) 0.2608(5) 0.045(3) Uani 1 1 d . . .
H50 H 0.3675 0.4919 0.2487 0.054 Uiso 1 1 calc R . .
C51 C 0.4230(12) 0.4230(5) 0.1469(5) 0.039(3) Uani 1 1 d . . .
C52 C 0.5228(13) 0.3995(6) 0.0926(6) 0.049(3) Uani 1 1 d . . .
C53 C 0.2116(14) 0.5458(6) 0.0912(6) 0.049(3) Uani 1 1 d . . .
H53A H 0.1242 0.5331 0.1211 0.059 Uiso 1 1 calc R . .
H53B H 0.1884 0.5550 0.0503 0.059 Uiso 1 1 calc R . .
C54 C 0.2713(13) 0.6065(6) 0.1142(5) 0.048(3) Uani 1 1 d . . .
H54A H 0.3511 0.6221 0.0814 0.057 Uiso 1 1 calc R . .
H54B H 0.3073 0.5953 0.1518 0.057 Uiso 1 1 calc R . .
C55 C 0.0182(15) 0.5271(7) 0.3434(7) 0.060(3) Uani 1 1 d . . .
H55 H 0.0698 0.4931 0.3224 0.072 Uiso 1 1 calc R . .
C56 C -0.0386(17) 0.5204(8) 0.4063(7) 0.071(4) Uani 1 1 d . . .
H56 H -0.0278 0.4817 0.4277 0.086 Uiso 1 1 calc R . .
C57 C -0.1141(17) 0.5713(8) 0.4398(7) 0.072(4) Uani 1 1 d . . .
H57 H -0.1497 0.5674 0.4836 0.086 Uiso 1 1 calc R . .
C58 C -0.1336(16) 0.6257(7) 0.4073(6) 0.062(4) Uani 1 1 d . . .
H58 H -0.1855 0.6590 0.4295 0.074 Uiso 1 1 calc R . .
C59 C -0.0792(13) 0.6348(6) 0.3412(6) 0.051(3) Uani 1 1 d . . .
C60 C 0.0019(13) 0.5839(6) 0.3085(6) 0.048(3) Uani 1 1 d . . .
C61 C 0.0655(14) 0.5934(6) 0.2440(6) 0.052(3) Uani 1 1 d . . .
H61 H 0.1177 0.5600 0.2222 0.062 Uiso 1 1 calc R . .
C62 C 0.0534(14) 0.6510(6) 0.2116(6) 0.049(3) Uani 1 1 d . . .
C63 C -0.0321(14) 0.6991(6) 0.2448(7) 0.060(4) Uani 1 1 d . . .
H63 H -0.0473 0.7371 0.2232 0.072 Uiso 1 1 calc R . .
C64 C -0.0920(16) 0.6918(6) 0.3063(8) 0.069(4) Uani 1 1 d . . .
H64 H -0.1445 0.7257 0.3269 0.083 Uiso 1 1 calc R . .
C65 C 0.7159(17) 0.3255(7) 0.0573(8) 0.076(5) Uani 1 1 d . . .
H65A H 0.7492 0.3584 0.0245 0.091 Uiso 1 1 calc R . .
H65B H 0.7967 0.3113 0.0743 0.091 Uiso 1 1 calc R . .
C66 C 0.659(2) 0.2717(9) 0.0300(9) 0.097(6) Uani 1 1 d . . .
H66A H 0.6225 0.2398 0.0628 0.146 Uiso 1 1 calc R . .
H66B H 0.7325 0.2530 -0.0018 0.146 Uiso 1 1 calc R . .
H66C H 0.5825 0.2864 0.0108 0.146 Uiso 1 1 calc R . .
Br4 Br 0.9019(2) 0.32724(9) 0.42711(7) 0.0872(6) Uani 1 1 d . . .
S4 S 0.6621(5) 0.67194(17) 0.13817(18) 0.0719(11) Uani 1 1 d . . .
O7 O 1.0827(10) 0.3397(4) 0.1027(4) 0.059(2) Uani 1 1 d . . .
O8 O 1.0342(10) 0.4210(4) 0.0399(4) 0.059(2) Uani 1 1 d . . .
N7 N 0.8310(10) 0.4662(5) 0.1491(4) 0.043(2) Uani 1 1 d . . .
N8 N 0.8161(12) 0.4916(6) 0.0936(4) 0.056(3) Uani 1 1 d . . .
H8 H 0.8587 0.4770 0.0574 0.067 Uiso 1 1 calc R . .
C67 C 1.0399(13) 0.3682(6) 0.2341(5) 0.046(3) Uani 1 1 d . . .
H67 H 1.1244 0.3635 0.2038 0.056 Uiso 1 1 calc R . .
C68 C 1.0345(13) 0.3481(7) 0.2959(6) 0.053(3) Uani 1 1 d . . .
H68 H 1.1150 0.3298 0.3065 0.064 Uiso 1 1 calc R . .
C69 C 0.9108(14) 0.3548(6) 0.3430(7) 0.056(3) Uani 1 1 d . . .
C70 C 0.7913(14) 0.3811(7) 0.3247(6) 0.057(3) Uani 1 1 d . . .
H70 H 0.7070 0.3862 0.3551 0.068 Uiso 1 1 calc R . .
C71 C 0.7965(13) 0.3993(6) 0.2633(6) 0.049(3) Uani 1 1 d . . .
H71 H 0.7142 0.4148 0.2520 0.059 Uiso 1 1 calc R . .
C72 C 0.9232(11) 0.3952(5) 0.2161(5) 0.036(2) Uani 1 1 d . . .
C73 C 0.9249(11) 0.4200(6) 0.1504(5) 0.038(3) Uani 1 1 d . . .
C74 C 1.0191(13) 0.3957(6) 0.0933(5) 0.043(3) Uani 1 1 d . . .
C75 C 0.7188(14) 0.5477(6) 0.1004(6) 0.055(3) Uani 1 1 d . . .
H75A H 0.6868 0.5548 0.0611 0.066 Uiso 1 1 calc R . .
H75B H 0.6355 0.5381 0.1340 0.066 Uiso 1 1 calc R . .
C76 C 0.7873(14) 0.6075(6) 0.1155(6) 0.052(3) Uani 1 1 d . . .
H76A H 0.8591 0.6216 0.0785 0.063 Uiso 1 1 calc R . .
H76B H 0.8351 0.5980 0.1499 0.063 Uiso 1 1 calc R . .
C77 C 0.5891(17) 0.5546(8) 0.3621(7) 0.072(4) Uani 1 1 d . . .
H77 H 0.6781 0.5353 0.3496 0.086 Uiso 1 1 calc R . .
C78 C 0.511(2) 0.5445(10) 0.4224(8) 0.093(6) Uani 1 1 d . . .
H78 H 0.5492 0.5201 0.4515 0.112 Uiso 1 1 calc R . .
C79 C 0.372(2) 0.5709(11) 0.4414(9) 0.094(6) Uani 1 1 d . . .
H79 H 0.3193 0.5631 0.4825 0.113 Uiso 1 1 calc R . .
C80 C 0.317(2) 0.6074(10) 0.3995(10) 0.092(6) Uani 1 1 d . . .
H80 H 0.2249 0.6235 0.4118 0.110 Uiso 1 1 calc R . .
C81 C 0.3976(15) 0.6214(8) 0.3373(7) 0.066(4) Uani 1 1 d . . .
C82 C 0.5358(14) 0.5943(6) 0.3181(7) 0.057(3) Uani 1 1 d . . .
C83 C 0.6179(15) 0.6078(6) 0.2562(6) 0.058(3) Uani 1 1 d . . .
H83 H 0.7073 0.5889 0.2436 0.069 Uiso 1 1 calc R . .
C84 C 0.5694(15) 0.6478(6) 0.2146(6) 0.055(3) Uani 1 1 d . . .
C85 C 0.4266(17) 0.6744(7) 0.2343(8) 0.072(4) Uani 1 1 d . . .
H85 H 0.3887 0.7000 0.2059 0.086 Uiso 1 1 calc R . .
C86 C 0.3502(17) 0.6621(8) 0.2929(9) 0.079(5) Uani 1 1 d . . .
H86 H 0.2612 0.6814 0.3051 0.095 Uiso 1 1 calc R . .
C87 C 1.1771(18) 0.3127(7) 0.0481(7) 0.068(4) Uani 1 1 d . . .
H87A H 1.2483 0.3441 0.0277 0.081 Uiso 1 1 calc R . .
H87B H 1.1235 0.2997 0.0173 0.081 Uiso 1 1 calc R . .
C88 C 1.2461(19) 0.2561(8) 0.0717(8) 0.082(5) Uani 1 1 d . . .
H88A H 1.1753 0.2239 0.0886 0.124 Uiso 1 1 calc R . .
H88B H 1.2921 0.2689 0.1047 0.124 Uiso 1 1 calc R . .
H88C H 1.3159 0.2387 0.0374 0.124 Uiso 1 1 calc R . .


_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
Br1 C4 1.885(13) . ?
S1 C18 1.754(13) . ?
S1 C10 1.795(13) . ?
O1 C8 1.351(16) . ?
O1 C21 1.453(16) . ?
O2 C8 1.216(15) . ?
N1 N2 1.284(13) . ?
N1 C7 1.333(16) . ?
N2 C9 1.433(16) . ?
N2 H2A 0.8600 . ?
C1 C6 1.360(16) . ?
C1 C2 1.414(17) . ?
C1 C7 1.478(16) . ?
C2 C3 1.376(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(18) . ?
C5 C6 1.387(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.463(17) . ?
C9 C10 1.545(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.360(18) . ?
C11 C16 1.415(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.41(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.419(18) . ?
C14 H14 0.9300 . ?
C15 C20 1.413(19) . ?
C15 C16 1.410(17) . ?
C16 C17 1.407(16) . ?
C17 C18 1.373(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.437(17) . ?
C19 C20 1.345(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.48(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Br2 C26 1.885(16) . ?
S2 C40 1.765(13) . ?
S2 C32 1.800(14) . ?
O3 C30 1.320(16) . ?
O3 C43 1.452(16) . ?
O4 C30 1.214(15) . ?
N3 N4 1.319(14) . ?
N3 C29 1.316(16) . ?
N4 C31 1.461(17) . ?
N4 H4 0.8600 . ?
C23 C28 1.391(17) . ?
C23 C24 1.386(17) . ?
C23 C29 1.491(16) . ?
C24 C25 1.380(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(2) . ?
C27 C28 1.376(18) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.454(18) . ?
C31 C32 1.517(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.359(19) . ?
C33 C38 1.392(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.407(19) . ?
C36 H36 0.9300 . ?
C37 C42 1.36(2) . ?
C37 C38 1.447(17) . ?
C38 C39 1.411(17) . ?
C39 C40 1.356(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.419(19) . ?
C41 C42 1.38(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.50(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Br3 C48 1.825(13) . ?
S3 C62 1.759(13) . ?
S3 C54 1.799(13) . ?
O5 C52 1.353(15) . ?
O5 C65 1.442(17) . ?
O6 C52 1.211(14) . ?
N5 N6 1.334(12) . ?
N5 C51 1.340(15) . ?
N6 C53 1.469(15) . ?
N6 H6A 0.8600 . ?
C45 C50 1.368(16) . ?
C45 C46 1.415(17) . ?
C45 C51 1.487(15) . ?
C46 C47 1.385(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.370(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.447(19) . ?
C49 C50 1.377(16) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.436(16) . ?
C53 C54 1.528(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.349(19) . ?
C55 C60 1.406(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.40(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.34(2) . ?
C57 H57 0.9300 . ?
C58 C59 1.412(18) . ?
C58 H58 0.9300 . ?
C59 C64 1.402(19) . ?
C59 C60 1.419(17) . ?
C60 C61 1.396(17) . ?
C61 C62 1.382(17) . ?
C61 H61 0.9300 . ?
C62 C63 1.400(18) . ?
C63 C64 1.33(2) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.45(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
Br4 C69 1.868(14) . ?
S4 C84 1.749(14) . ?
S4 C76 1.800(13) . ?
O7 C74 1.342(15) . ?
O7 C87 1.444(16) . ?
O8 C74 1.228(13) . ?
N7 C73 1.317(15) . ?
N7 N8 1.330(13) . ?
N8 C75 1.479(16) . ?
N8 H8 0.8600 . ?
C67 C72 1.376(16) . ?
C67 C68 1.373(16) . ?
C67 H67 0.9300 . ?
C68 C69 1.391(18) . ?
C68 H68 0.9300 . ?
C69 C70 1.397(19) . ?
C70 C71 1.357(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.407(16) . ?
C71 H71 0.9300 . ?
C72 C73 1.489(15) . ?
C73 C74 1.459(15) . ?
C75 C76 1.486(18) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.36(2) . ?
C77 C82 1.41(2) . ?
C77 H77 0.9300 . ?
C78 C79 1.42(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.36(3) . ?
C79 H79 0.9300 . ?
C80 C81 1.41(2) . ?
C80 H80 0.9300 . ?
C81 C86 1.41(2) . ?
C81 C82 1.42(2) . ?
C82 C83 1.412(19) . ?
C83 C84 1.358(19) . ?
C83 H83 0.9300 . ?
C84 C85 1.45(2) . ?
C85 C86 1.33(2) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 C88 1.48(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?

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
C18 S1 C10 102.9(6) . . ?
C8 O1 C21 115.7(11) . . ?
N2 N1 C7 123.9(10) . . ?
N1 N2 C9 117.3(10) . . ?
N1 N2 H2A 121.3 . . ?
C9 N2 H2A 121.3 . . ?
C6 C1 C2 118.3(11) . . ?
C6 C1 C7 119.4(11) . . ?
C2 C1 C7 122.3(10) . . ?
C3 C2 C1 119.3(11) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 121.9(12) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 Br1 121.3(10) . . ?
C5 C4 Br1 119.4(9) . . ?
C6 C5 C4 118.8(11) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C1 C6 C5 122.5(12) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N1 C7 C8 119.9(11) . . ?
N1 C7 C1 113.3(10) . . ?
C8 C7 C1 126.6(11) . . ?
O2 C8 O1 121.2(12) . . ?
O2 C8 C7 125.2(12) . . ?
O1 C8 C7 113.6(11) . . ?
N2 C9 C10 110.4(10) . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 S1 113.3(9) . . ?
C9 C10 H10A 108.9 . . ?
S1 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C16 120.4(13) . . ?
C12 C11 H11 119.8 . . ?
C16 C11 H11 119.8 . . ?
C11 C12 C13 120.7(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.8(14) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.1(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C20 C15 C16 118.0(11) . . ?
C20 C15 C14 123.2(12) . . ?
C16 C15 C14 118.8(12) . . ?
C17 C16 C15 119.3(10) . . ?
C17 C16 C11 121.8(11) . . ?
C15 C16 C11 118.9(11) . . ?
C18 C17 C16 122.6(11) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 116.8(12) . . ?
C17 C18 S1 126.8(9) . . ?
C19 C18 S1 116.3(9) . . ?
C20 C19 C18 121.5(12) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 121.6(11) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
O1 C21 C22 107.0(13) . . ?
O1 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O1 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 S2 C32 103.2(6) . . ?
C30 O3 C43 117.9(11) . . ?
N4 N3 C29 123.1(10) . . ?
N3 N4 C31 113.8(10) . . ?
N3 N4 H4 123.1 . . ?
C31 N4 H4 123.1 . . ?
C28 C23 C24 118.1(11) . . ?
C28 C23 C29 118.4(11) . . ?
C24 C23 C29 123.4(10) . . ?
C25 C24 C23 120.5(11) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.1(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.4(14) . . ?
C27 C26 Br2 120.1(11) . . ?
C25 C26 Br2 121.4(11) . . ?
C28 C27 C26 120.9(13) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 121.0(12) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
N3 C29 C30 121.5(11) . . ?
N3 C29 C23 114.2(10) . . ?
C30 C29 C23 124.3(12) . . ?
O4 C30 O3 121.1(12) . . ?
O4 C30 C29 124.1(12) . . ?
O3 C30 C29 114.8(11) . . ?
N4 C31 C32 113.9(11) . . ?
N4 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N4 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 S2 112.3(9) . . ?
C31 C32 H32A 109.1 . . ?
S2 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
S2 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C38 122.0(14) . . ?
C34 C33 H33 119.0 . . ?
C38 C33 H33 119.0 . . ?
C33 C34 C35 119.7(16) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.5(14) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 122.3(14) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C42 C37 C36 123.5(13) . . ?
C42 C37 C38 120.0(12) . . ?
C36 C37 C38 116.5(13) . . ?
C33 C38 C39 123.4(12) . . ?
C33 C38 C37 119.9(12) . . ?
C39 C38 C37 116.7(12) . . ?
C40 C39 C38 122.3(11) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 119.8(12) . . ?
C39 C40 S2 125.3(10) . . ?
C41 C40 S2 114.9(10) . . ?
C42 C41 C40 119.0(13) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C37 C42 C41 122.2(13) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
O3 C43 C44 107.3(13) . . ?
O3 C43 H43A 110.3 . . ?
C44 C43 H43A 110.3 . . ?
O3 C43 H43B 110.3 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C62 S3 C54 103.4(6) . . ?
C52 O5 C65 119.0(11) . . ?
N6 N5 C51 121.0(9) . . ?
N5 N6 C53 111.7(9) . . ?
N5 N6 H6A 124.2 . . ?
C53 N6 H6A 124.2 . . ?
C50 C45 C46 117.5(11) . . ?
C50 C45 C51 120.6(10) . . ?
C46 C45 C51 121.8(10) . . ?
C47 C46 C45 119.3(11) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C48 C47 C46 124.6(12) . . ?
C48 C47 H47 117.7 . . ?
C46 C47 H47 117.7 . . ?
C47 C48 C49 115.1(12) . . ?
C47 C48 Br3 124.6(11) . . ?
C49 C48 Br3 120.3(9) . . ?
C50 C49 C48 120.4(11) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C45 C50 C49 123.0(12) . . ?
C45 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
N5 C51 C52 122.5(10) . . ?
N5 C51 C45 111.7(9) . . ?
C52 C51 C45 125.6(10) . . ?
O6 C52 O5 121.4(11) . . ?
O6 C52 C51 125.2(12) . . ?
O5 C52 C51 113.4(11) . . ?
N6 C53 C54 111.6(10) . . ?
N6 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
N6 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 S3 113.8(9) . . ?
C53 C54 H54A 108.8 . . ?
S3 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
S3 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C56 C55 C60 122.0(13) . . ?
C56 C55 H55 119.0 . . ?
C60 C55 H55 119.0 . . ?
C55 C56 C57 120.5(14) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 118.6(14) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C59 123.2(13) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C64 C59 C58 124.8(12) . . ?
C64 C59 C60 117.5(12) . . ?
C58 C59 C60 117.6(12) . . ?
C61 C60 C55 123.2(11) . . ?
C61 C60 C59 118.8(11) . . ?
C55 C60 C59 118.0(12) . . ?
C62 C61 C60 122.0(11) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C61 C62 C63 117.6(12) . . ?
C61 C62 S3 125.4(9) . . ?
C63 C62 S3 116.9(10) . . ?
C64 C63 C62 121.6(13) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C59 122.5(12) . . ?
C63 C64 H64 118.8 . . ?
C59 C64 H64 118.8 . . ?
C66 C65 O5 110.5(14) . . ?
C66 C65 H65A 109.6 . . ?
O5 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
O5 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C84 S4 C76 103.4(6) . . ?
C74 O7 C87 117.0(10) . . ?
C73 N7 N8 119.7(10) . . ?
N7 N8 C75 113.1(10) . . ?
N7 N8 H8 123.5 . . ?
C75 N8 H8 123.5 . . ?
C72 C67 C68 121.5(11) . . ?
C72 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C67 C68 C69 121.2(12) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C70 117.5(13) . . ?
C68 C69 Br4 121.5(10) . . ?
C70 C69 Br4 120.9(10) . . ?
C71 C70 C69 120.9(12) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
C70 C71 C72 121.6(11) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C67 C72 C71 117.1(10) . . ?
C67 C72 C73 123.7(10) . . ?
C71 C72 C73 119.2(10) . . ?
N7 C73 C74 123.3(10) . . ?
N7 C73 C72 112.6(9) . . ?
C74 C73 C72 124.1(10) . . ?
O8 C74 O7 121.4(10) . . ?
O8 C74 C73 124.4(11) . . ?
O7 C74 C73 114.0(10) . . ?
C76 C75 N8 112.6(11) . . ?
C76 C75 H75A 109.1 . . ?
N8 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
N8 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 S4 113.0(9) . . ?
C75 C76 H76A 109.0 . . ?
S4 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
S4 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C82 120.5(17) . . ?
C78 C77 H77 119.8 . . ?
C82 C77 H77 119.8 . . ?
C77 C78 C79 120.6(19) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C80 C79 C78 120.0(18) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 120.9(18) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C86 C81 C80 123.8(17) . . ?
C86 C81 C82 117.1(14) . . ?
C80 C81 C82 119.1(17) . . ?
C83 C82 C77 121.3(13) . . ?
C83 C82 C81 119.9(14) . . ?
C77 C82 C81 118.8(14) . . ?
C84 C83 C82 121.5(13) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C83 C84 C85 118.2(13) . . ?
C83 C84 S4 126.6(11) . . ?
C85 C84 S4 115.2(11) . . ?
C86 C85 C84 120.0(15) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 123.2(15) . . ?
C85 C86 H86 118.4 . . ?
C81 C86 H86 118.4 . . ?
O7 C87 C88 106.7(11) . . ?
O7 C87 H87A 110.4 . . ?
C88 C87 H87A 110.4 . . ?
O7 C87 H87B 110.4 . . ?
C88 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

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
C7 N1 N2 C9 174.6(11) . . . . ?
C6 C1 C2 C3 -0.7(18) . . . . ?
C7 C1 C2 C3 176.9(11) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C2 C3 C4 Br1 -178.6(10) . . . . ?
C3 C4 C5 C6 -3.3(19) . . . . ?
Br1 C4 C5 C6 179.4(9) . . . . ?
C2 C1 C6 C5 1.5(18) . . . . ?
C7 C1 C6 C5 -176.2(11) . . . . ?
C4 C5 C6 C1 0.5(19) . . . . ?
N2 N1 C7 C8 -1.4(18) . . . . ?
N2 N1 C7 C1 -177.8(10) . . . . ?
C6 C1 C7 N1 28.4(15) . . . . ?
C2 C1 C7 N1 -149.2(11) . . . . ?
C6 C1 C7 C8 -147.7(12) . . . . ?
C2 C1 C7 C8 34.7(18) . . . . ?
C21 O1 C8 O2 0(2) . . . . ?
C21 O1 C8 C7 -177.9(13) . . . . ?
N1 C7 C8 O2 -5(2) . . . . ?
C1 C7 C8 O2 170.7(12) . . . . ?
N1 C7 C8 O1 172.6(11) . . . . ?
C1 C7 C8 O1 -11.6(17) . . . . ?
N1 N2 C9 C10 -72.6(14) . . . . ?
N2 C9 C10 S1 169.9(8) . . . . ?
C18 S1 C10 C9 -86.7(9) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C12 C13 C14 C15 5(2) . . . . ?
C13 C14 C15 C20 176.3(15) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C20 C15 C16 C17 0.6(18) . . . . ?
C14 C15 C16 C17 177.1(12) . . . . ?
C20 C15 C16 C11 178.6(12) . . . . ?
C14 C15 C16 C11 -4.9(18) . . . . ?
C12 C11 C16 C17 -176.8(13) . . . . ?
C12 C11 C16 C15 5(2) . . . . ?
C15 C16 C17 C18 -2.6(18) . . . . ?
C11 C16 C17 C18 179.4(12) . . . . ?
C16 C17 C18 C19 5.1(18) . . . . ?
C16 C17 C18 S1 -174.5(9) . . . . ?
C10 S1 C18 C17 14.7(13) . . . . ?
C10 S1 C18 C19 -164.8(10) . . . . ?
C17 C18 C19 C20 -6(2) . . . . ?
S1 C18 C19 C20 173.8(11) . . . . ?
C18 C19 C20 C15 4(2) . . . . ?
C16 C15 C20 C19 -1(2) . . . . ?
C14 C15 C20 C19 -177.7(14) . . . . ?
C8 O1 C21 C22 174.6(14) . . . . ?
C29 N3 N4 C31 174.2(11) . . . . ?
C28 C23 C24 C25 1.6(19) . . . . ?
C29 C23 C24 C25 -176.1(12) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C24 C25 C26 Br2 177.9(10) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
Br2 C26 C27 C28 -177.4(11) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C24 C23 C28 C27 -1.1(19) . . . . ?
C29 C23 C28 C27 176.8(12) . . . . ?
N4 N3 C29 C30 -3.5(19) . . . . ?
N4 N3 C29 C23 176.4(11) . . . . ?
C28 C23 C29 N3 -25.4(16) . . . . ?
C24 C23 C29 N3 152.4(12) . . . . ?
C28 C23 C29 C30 154.5(12) . . . . ?
C24 C23 C29 C30 -27.7(19) . . . . ?
C43 O3 C30 O4 -2(2) . . . . ?
C43 O3 C30 C29 179.4(13) . . . . ?
N3 C29 C30 O4 -8(2) . . . . ?
C23 C29 C30 O4 171.8(12) . . . . ?
N3 C29 C30 O3 170.0(11) . . . . ?
C23 C29 C30 O3 -9.9(18) . . . . ?
N3 N4 C31 C32 -77.8(14) . . . . ?
N4 C31 C32 S2 170.1(9) . . . . ?
C40 S2 C32 C31 -72.1(10) . . . . ?
C38 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C36 C37 C42 178.3(13) . . . . ?
C35 C36 C37 C38 -0.7(19) . . . . ?
C34 C33 C38 C39 -179.8(13) . . . . ?
C34 C33 C38 C37 -2(2) . . . . ?
C42 C37 C38 C33 -178.2(13) . . . . ?
C36 C37 C38 C33 0.9(17) . . . . ?
C42 C37 C38 C39 0.0(17) . . . . ?
C36 C37 C38 C39 179.1(11) . . . . ?
C33 C38 C39 C40 178.0(13) . . . . ?
C37 C38 C39 C40 -0.1(18) . . . . ?
C38 C39 C40 C41 0.3(19) . . . . ?
C38 C39 C40 S2 -177.6(10) . . . . ?
C32 S2 C40 C39 -24.8(13) . . . . ?
C32 S2 C40 C41 157.2(10) . . . . ?
C39 C40 C41 C42 -0.3(19) . . . . ?
S2 C40 C41 C42 177.8(10) . . . . ?
C36 C37 C42 C41 -179.1(13) . . . . ?
C38 C37 C42 C41 0(2) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C30 O3 C43 C44 -177.1(14) . . . . ?
C51 N5 N6 C53 -173.7(10) . . . . ?
C50 C45 C46 C47 -1.4(17) . . . . ?
C51 C45 C46 C47 -178.0(11) . . . . ?
C45 C46 C47 C48 2(2) . . . . ?
C46 C47 C48 C49 -0.5(19) . . . . ?
C46 C47 C48 Br3 179.8(10) . . . . ?
C47 C48 C49 C50 -1.5(18) . . . . ?
Br3 C48 C49 C50 178.2(9) . . . . ?
C46 C45 C50 C49 -0.6(18) . . . . ?
C51 C45 C50 C49 176.1(11) . . . . ?
C48 C49 C50 C45 2.1(19) . . . . ?
N6 N5 C51 C52 1.8(16) . . . . ?
N6 N5 C51 C45 177.6(9) . . . . ?
C50 C45 C51 N5 -31.7(15) . . . . ?
C46 C45 C51 N5 144.8(11) . . . . ?
C50 C45 C51 C52 143.9(12) . . . . ?
C46 C45 C51 C52 -39.6(17) . . . . ?
C65 O5 C52 O6 0.8(19) . . . . ?
C65 O5 C52 C51 -178.6(12) . . . . ?
N5 C51 C52 O6 3.1(19) . . . . ?
C45 C51 C52 O6 -172.1(12) . . . . ?
N5 C51 C52 O5 -177.5(11) . . . . ?
C45 C51 C52 O5 7.3(17) . . . . ?
N5 N6 C53 C54 72.8(12) . . . . ?
N6 C53 C54 S3 -172.0(8) . . . . ?
C62 S3 C54 C53 84.3(9) . . . . ?
C60 C55 C56 C57 -2(2) . . . . ?
C55 C56 C57 C58 3(2) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C64 -177.1(16) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C56 C55 C60 C61 176.7(14) . . . . ?
C56 C55 C60 C59 -1(2) . . . . ?
C64 C59 C60 C61 0.8(19) . . . . ?
C58 C59 C60 C61 -175.4(13) . . . . ?
C64 C59 C60 C55 178.6(13) . . . . ?
C58 C59 C60 C55 2.3(19) . . . . ?
C55 C60 C61 C62 -176.8(13) . . . . ?
C59 C60 C61 C62 1(2) . . . . ?
C60 C61 C62 C63 -3(2) . . . . ?
C60 C61 C62 S3 173.7(10) . . . . ?
C54 S3 C62 C61 -10.8(13) . . . . ?
C54 S3 C62 C63 166.3(11) . . . . ?
C61 C62 C63 C64 4(2) . . . . ?
S3 C62 C63 C64 -172.9(12) . . . . ?
C62 C63 C64 C59 -3(2) . . . . ?
C58 C59 C64 C63 176.1(15) . . . . ?
C60 C59 C64 C63 0(2) . . . . ?
C52 O5 C65 C66 -89.2(17) . . . . ?
C73 N7 N8 C75 -173.5(11) . . . . ?
C72 C67 C68 C69 -1(2) . . . . ?
C67 C68 C69 C70 2(2) . . . . ?
C67 C68 C69 Br4 179.6(10) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
Br4 C69 C70 C71 -178.0(10) . . . . ?
C69 C70 C71 C72 -3(2) . . . . ?
C68 C67 C72 C71 -2.2(18) . . . . ?
C68 C67 C72 C73 177.6(11) . . . . ?
C70 C71 C72 C67 3.9(18) . . . . ?
C70 C71 C72 C73 -175.9(12) . . . . ?
N8 N7 C73 C74 2.0(17) . . . . ?
N8 N7 C73 C72 -177.5(10) . . . . ?
C67 C72 C73 N7 -152.6(11) . . . . ?
C71 C72 C73 N7 27.2(15) . . . . ?
C67 C72 C73 C74 27.8(17) . . . . ?
C71 C72 C73 C74 -152.4(11) . . . . ?
C87 O7 C74 O8 4.0(18) . . . . ?
C87 O7 C74 C73 179.7(11) . . . . ?
N7 C73 C74 O8 10.1(19) . . . . ?
C72 C73 C74 O8 -170.3(11) . . . . ?
N7 C73 C74 O7 -165.5(11) . . . . ?
C72 C73 C74 O7 14.0(16) . . . . ?
N7 N8 C75 C76 77.9(14) . . . . ?
N8 C75 C76 S4 -169.2(8) . . . . ?
C84 S4 C76 C75 73.0(11) . . . . ?
C82 C77 C78 C79 3(3) . . . . ?
C77 C78 C79 C80 -1(3) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C79 C80 C81 C86 -176.0(16) . . . . ?
C79 C80 C81 C82 3(2) . . . . ?
C78 C77 C82 C83 177.0(16) . . . . ?
C78 C77 C82 C81 -2(2) . . . . ?
C86 C81 C82 C83 -1.1(19) . . . . ?
C80 C81 C82 C83 -179.9(13) . . . . ?
C86 C81 C82 C77 178.1(14) . . . . ?
C80 C81 C82 C77 -1(2) . . . . ?
C77 C82 C83 C84 -177.5(14) . . . . ?
C81 C82 C83 C84 2(2) . . . . ?
C82 C83 C84 C85 -3(2) . . . . ?
C82 C83 C84 S4 176.7(10) . . . . ?
C76 S4 C84 C83 25.4(14) . . . . ?
C76 S4 C84 C85 -155.0(10) . . . . ?
C83 C84 C85 C86 4(2) . . . . ?
S4 C84 C85 C86 -176.0(13) . . . . ?
C84 C85 C86 C81 -3(2) . . . . ?
C80 C81 C86 C85 -179.3(15) . . . . ?
C82 C81 C86 C85 2(2) . . . . ?
C74 O7 C87 C88 173.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        23.34
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.810
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.149
