# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_bsa-30
_database_code_depnum_ccdc_archive 'CCDC 2340269'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N4'
_chemical_formula_sum            'C21 H18 N4'
_chemical_formula_weight         326.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.0408(4)
_cell_length_b                   16.6643(13)
_cell_length_c                   19.8837(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1670.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7858
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                2434
_reflns_number_total             3400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 709 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C16(H16), C15(H15), C19(H19), C13(H13), C14(H14), C2(H2),
 C3(H3), C4(H4), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9379(6) 0.26508(16) 0.71336(14) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.3991(6) 0.45068(16) 0.70440(13) 0.0255(7) Uani 1 1 d . . . . .
N2 N 0.7392(6) 0.38281(17) 0.75988(14) 0.0268(7) Uani 1 1 d . . . . .
N4 N 0.2339(6) 0.45523(17) 0.64942(14) 0.0295(7) Uani 1 1 d . . . . .
C9 C 0.5882(7) 0.3317(2) 0.65471(16) 0.0267(8) Uani 1 1 d . . . . .
H9 H 0.4705 0.3355 0.6175 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9129(7) 0.3211(2) 0.76108(16) 0.0251(8) Uani 1 1 d . . . . .
C8 C 0.5818(7) 0.38641(19) 0.70667(16) 0.0246(8) Uani 1 1 d . . . . .
C10 C 0.7750(7) 0.2707(2) 0.65940(16) 0.0237(8) Uani 1 1 d . . . . .
C1 C 1.0864(8) 0.3141(2) 0.82101(17) 0.0281(8) Uani 1 1 d . . . . .
C12 C 1.0140(7) 0.1533(2) 0.61161(17) 0.0292(9) Uani 1 1 d . . . . .
H12 H 1.1373 0.1572 0.6476 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1017(7) 0.5233(2) 0.65752(17) 0.0281(8) Uani 1 1 d . . . . .
C17 C 0.3679(7) 0.5158(2) 0.74685(17) 0.0283(8) Uani 1 1 d . . . . .
C16 C 0.6326(7) 0.2013(2) 0.55279(16) 0.0288(9) Uani 1 1 d . . . . .
H16 H 0.4911 0.2386 0.5484 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8062(7) 0.2082(2) 0.60684(16) 0.0237(8) Uani 1 1 d . . . . .
C15 C 0.6615(8) 0.1413(2) 0.50524(17) 0.0311(9) Uani 1 1 d . . . . .
H15 H 0.5404 0.1378 0.4688 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1781(7) 0.5631(2) 0.71716(17) 0.0317(9) Uani 1 1 d . . . . .
H19 H 0.1113 0.6127 0.7335 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0415(8) 0.0925(2) 0.56355(17) 0.0323(9) Uani 1 1 d . . . . .
H13 H 1.1824 0.0550 0.5674 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8655(8) 0.0868(2) 0.51073(17) 0.0303(9) Uani 1 1 d . . . . .
H14 H 0.8848 0.0454 0.4783 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5124(8) 0.5278(2) 0.81124(17) 0.0384(10) Uani 1 1 d . . . . .
H18A H 0.4758 0.4828 0.8415 0.058 Uiso 1 1 calc R U . . .
H18B H 0.4532 0.5779 0.8323 0.058 Uiso 1 1 calc R U . . .
H18C H 0.7034 0.5308 0.8024 0.058 Uiso 1 1 calc R U . . .
C2 C 1.2808(7) 0.2554(2) 0.82444(19) 0.0334(9) Uani 1 1 d . . . . .
H2 H 1.3044 0.2194 0.7878 0.040 Uiso 1 1 calc R U . . .
C21 C -0.1014(8) 0.5488(2) 0.60689(18) 0.0390(10) Uani 1 1 d . . . . .
H21A H -0.0457 0.5992 0.5859 0.059 Uiso 1 1 calc R U . . .
H21B H -0.2726 0.5565 0.6293 0.059 Uiso 1 1 calc R U . . .
H21C H -0.1188 0.5072 0.5723 0.059 Uiso 1 1 calc R U . . .
C3 C 1.4408(8) 0.2487(2) 0.88086(19) 0.0406(10) Uani 1 1 d . . . . .
H3 H 1.5740 0.2084 0.8825 0.049 Uiso 1 1 calc R U . . .
C4 C 1.4085(9) 0.3001(2) 0.9347(2) 0.0436(11) Uani 1 1 d . . . . .
H4 H 1.5176 0.2949 0.9734 0.052 Uiso 1 1 calc R U . . .
C6 C 1.0569(9) 0.3661(2) 0.87521(19) 0.0404(10) Uani 1 1 d . . . . .
H6 H 0.9256 0.4069 0.8735 0.048 Uiso 1 1 calc R U . . .
C5 C 1.2168(9) 0.3590(3) 0.9319(2) 0.0471(11) Uani 1 1 d . . . . .
H5 H 1.1941 0.3948 0.9686 0.057 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 C7 1.337(4) . ?
N1 C10 1.355(4) . ?
N3 N4 1.376(4) . ?
N3 C8 1.413(4) . ?
N3 C17 1.384(4) . ?
N2 C7 1.351(4) . ?
N2 C8 1.324(4) . ?
N4 C20 1.326(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(4) . ?
C9 C10 1.388(4) . ?
C7 C1 1.483(5) . ?
C10 C11 1.484(4) . ?
C1 C2 1.386(5) . ?
C1 C6 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(5) . ?
C12 C13 1.399(5) . ?
C20 C19 1.412(5) . ?
C20 C21 1.497(5) . ?
C17 C19 1.373(5) . ?
C17 C18 1.487(5) . ?
C16 H16 0.9500 . ?
C16 C11 1.391(5) . ?
C16 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(5) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(5) . ?
C5 H5 0.9500 . ?

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
C7 N1 C10 117.1(3) . . ?
N4 N3 C8 117.5(3) . . ?
N4 N3 C17 111.9(3) . . ?
C17 N3 C8 130.5(3) . . ?
C8 N2 C7 115.9(3) . . ?
C20 N4 N3 104.8(3) . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.7(3) . . ?
C10 C9 H9 121.6 . . ?
N1 C7 N2 125.5(3) . . ?
N1 C7 C1 117.4(3) . . ?
N2 C7 C1 117.2(3) . . ?
N2 C8 N3 116.8(3) . . ?
N2 C8 C9 123.7(3) . . ?
C9 C8 N3 119.5(3) . . ?
N1 C10 C9 121.0(3) . . ?
N1 C10 C11 116.4(3) . . ?
C9 C10 C11 122.6(3) . . ?
C2 C1 C7 120.8(3) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 C7 120.7(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
N4 C20 C19 111.5(3) . . ?
N4 C20 C21 120.3(3) . . ?
C19 C20 C21 128.2(3) . . ?
N3 C17 C18 125.1(3) . . ?
C19 C17 N3 105.5(3) . . ?
C19 C17 C18 129.4(3) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C11 121.4(3) . . ?
C12 C11 C10 119.5(3) . . ?
C16 C11 C10 122.4(3) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C20 C19 H19 126.8 . . ?
C17 C19 C20 106.4(3) . . ?
C17 C19 H19 126.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?

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
N1 C7 C1 C2 5.0(5) . . . . ?
N1 C7 C1 C6 -174.6(3) . . . . ?
N1 C10 C11 C12 -6.7(4) . . . . ?
N1 C10 C11 C16 172.4(3) . . . . ?
N3 N4 C20 C19 -0.2(4) . . . . ?
N3 N4 C20 C21 -179.6(3) . . . . ?
N3 C17 C19 C20 0.3(4) . . . . ?
N2 C7 C1 C2 -176.1(3) . . . . ?
N2 C7 C1 C6 4.2(5) . . . . ?
N4 N3 C8 N2 -180.0(3) . . . . ?
N4 N3 C8 C9 0.1(4) . . . . ?
N4 N3 C17 C19 -0.5(4) . . . . ?
N4 N3 C17 C18 178.5(3) . . . . ?
N4 C20 C19 C17 -0.1(4) . . . . ?
C9 C10 C11 C12 174.0(3) . . . . ?
C9 C10 C11 C16 -6.9(5) . . . . ?
C7 N1 C10 C9 -0.9(5) . . . . ?
C7 N1 C10 C11 179.8(3) . . . . ?
C7 N2 C8 N3 -179.8(3) . . . . ?
C7 N2 C8 C9 0.1(5) . . . . ?
C7 C1 C2 C3 -179.4(3) . . . . ?
C7 C1 C6 C5 179.1(4) . . . . ?
C8 N3 N4 C20 -175.1(3) . . . . ?
C8 N3 C17 C19 174.3(3) . . . . ?
C8 N3 C17 C18 -6.8(5) . . . . ?
C8 N2 C7 N1 0.5(5) . . . . ?
C8 N2 C7 C1 -178.2(3) . . . . ?
C8 C9 C10 N1 1.4(5) . . . . ?
C8 C9 C10 C11 -179.3(3) . . . . ?
C10 N1 C7 N2 -0.1(5) . . . . ?
C10 N1 C7 C1 178.6(3) . . . . ?
C10 C9 C8 N3 178.9(3) . . . . ?
C10 C9 C8 N2 -1.0(5) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C17 N3 N4 C20 0.4(4) . . . . ?
C17 N3 C8 N2 5.5(5) . . . . ?
C17 N3 C8 C9 -174.4(3) . . . . ?
C16 C15 C14 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C11 C16 C15 C14 0.0(5) . . . . ?
C15 C16 C11 C10 -178.4(3) . . . . ?
C15 C16 C11 C12 0.8(5) . . . . ?
C13 C12 C11 C10 178.1(3) . . . . ?
C13 C12 C11 C16 -1.1(5) . . . . ?
C18 C17 C19 C20 -178.6(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C21 C20 C19 C17 179.3(3) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_u
_database_code_depnum_ccdc_archive 'CCDC 2340270'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21.646 H20.292 Cl2 N4 O Rh, 0.677(C2 H6 O)'
_chemical_formula_sum            'C23 H24.35 Cl2 N4 O1.67 Rh'
_chemical_formula_weight         557.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8156(3)
_cell_length_b                   10.9113(4)
_cell_length_c                   12.2108(5)
_cell_angle_alpha                103.5000(10)
_cell_angle_beta                 92.4590(10)
_cell_angle_gamma                91.6840(10)
_cell_volume                     1140.11(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0585 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8020.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             566
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 1.00 0.0430
-1.00 1.00 -1.00 0.0470
1.00 0.00 1.00 0.0460
-1.00 0.00 -1.00 0.0520
1.00 1.00 0.00 0.0550
-1.00 -1.00 0.00 0.0650
1.00 -1.00 -1.00 0.0400
-1.00 1.00 1.00 0.0480
0.00 1.00 -1.00 0.0490
0.00 -1.00 1.00 0.0590
0.00 1.00 1.00 0.0210
0.00 -1.00 -1.00 0.0610
-1.00 0.00 1.00 0.0590

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14266
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5684
_reflns_number_total             6959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B,H2C} of C2, {H7A,H7B,H7C} of C7, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H25A,H25B,H25C} of C25, {H23A,H23B,H23C} of C23, All O(H,
  H) groups
2. Restrained distances
 H1B-O1 \\sim O1-H1A
 with sigma of 0.02
3. Others
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(O2)=Sof(H2)=Sof(H1B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C22(H22A,H22B)
4.b Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C19(H19), C14(H14), C18(H18), C10(H10), C3(H3), C20(H20),
 C9(H9), C13(H13), C11(H11)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C2(H2A,H2B,H2C)
4.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.48483(2) 0.68239(2) 0.35258(2) 0.02084(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60602(6) 0.49140(5) 0.33587(5) 0.02669(12) Uani 1 1 d . . . . .
Cl1 Cl 0.36205(7) 0.87229(5) 0.37046(6) 0.03203(13) Uani 1 1 d . . . . .
O2 O 0.4166(3) 0.9034(2) 0.6691(2) 0.0321(8) Uani 0.677(5) 1 d . . P A 1
H2 H 0.4553 0.9697 0.6566 0.048 Uiso 0.677(5) 1 calc R U P A 1
O1 O 0.5028(2) 0.70537(16) 0.52728(15) 0.0306(4) Uani 1 1 d D . . . .
H1A H 0.480(3) 0.649(3) 0.552(3) 0.046 Uiso 1 1 d D U . . .
H1B H 0.464(5) 0.764(3) 0.562(4) 0.046 Uiso 0.677(5) 1 d D U P A 1
N4 N 0.3206(2) 0.60293(18) 0.02251(17) 0.0289(4) Uani 1 1 d . . . . .
N2 N 0.7142(2) 0.76194(17) 0.21002(16) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.4758(2) 0.66589(16) 0.18985(15) 0.0206(4) Uani 1 1 d . . . . .
N1 N 0.6988(2) 0.77435(18) 0.32476(16) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.7504(4) 0.8513(4) -0.1958(3) 0.0546(9) Uani 1 1 d . . . . .
H12 H 0.7781 0.8210 -0.2713 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0979(3) 0.5106(2) 0.1615(2) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.0683 0.4986 0.0839 0.036 Uiso 1 1 calc R U . . .
C1 C 0.8371(3) 0.8001(2) 0.3729(2) 0.0275(5) Uani 1 1 d . . . . .
C21 C 0.2848(3) 0.5889(2) 0.31883(19) 0.0236(4) Uani 1 1 d . . . . .
C16 C 0.2389(3) 0.5686(2) 0.20375(19) 0.0237(4) Uani 1 1 d . . . . .
C19 C 0.0481(3) 0.4875(3) 0.3469(2) 0.0379(6) Uani 1 1 d . . . . .
H19 H -0.0174 0.4585 0.3962 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4236(3) 0.6630(2) -0.0257(2) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.4068 0.6594 -0.1038 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6369(3) 0.8150(2) -0.0296(2) 0.0285(5) Uani 1 1 d . . . . .
C18 C 0.0021(3) 0.4708(2) 0.2344(2) 0.0348(6) Uani 1 1 d . . . . .
H18 H -0.0946 0.4322 0.2074 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7440(3) 1.0204(3) -0.0310(3) 0.0439(7) Uani 1 1 d . . . . .
H10 H 0.7670 1.1060 0.0062 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9438(3) 0.8022(2) 0.2906(2) 0.0297(5) Uani 1 1 d . . . . .
H3 H 1.0501 0.8189 0.3042 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8672(3) 0.7760(2) 0.1884(2) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.1878(3) 0.5459(2) 0.3898(2) 0.0316(5) Uani 1 1 d . . . . .
H20 H 0.2168 0.5562 0.4673 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3460(3) 0.6127(2) 0.13248(19) 0.0230(4) Uani 1 1 d . . . . .
C7 C 0.9301(3) 0.7549(3) 0.0750(2) 0.0349(6) Uani 1 1 d . . . . .
H7A H 1.0360 0.7308 0.0795 0.042 Uiso 1 1 calc R U . . .
H7B H 0.9255 0.8327 0.0481 0.042 Uiso 1 1 calc R U . . .
H7C H 0.8703 0.6873 0.0225 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8619(3) 0.8190(3) 0.4968(2) 0.0370(6) Uani 1 1 d . . . . .
H2A H 0.7823 0.8712 0.5348 0.044 Uiso 1 1 calc R U . . .
H2B H 0.9615 0.8612 0.5207 0.044 Uiso 1 1 calc R U . . .
H2C H 0.8583 0.7370 0.5166 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5833(2) 0.7198(2) 0.13943(18) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.6692(3) 0.9397(2) 0.0254(2) 0.0336(6) Uani 1 1 d . . . . .
H9 H 0.6410 0.9705 0.1008 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6756(3) 0.7710(3) -0.1408(2) 0.0397(6) Uani 1 1 d . . . . .
H13 H 0.6509 0.6860 -0.1791 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5542(3) 0.7309(2) 0.02879(19) 0.0240(4) Uani 1 1 d . . . . .
C11 C 0.7840(4) 0.9745(3) -0.1408(3) 0.0570(9) Uani 1 1 d . . . . .
H11 H 0.8355 1.0289 -0.1787 0.068 Uiso 1 1 calc R U . . .
C25 C 0.1905(5) 0.8064(4) 0.7137(4) 0.0398(11) Uani 0.677(5) 1 d . . P A 1
H25A H 0.0795 0.8100 0.7125 0.060 Uiso 0.677(5) 1 calc R U P A 1
H25B H 0.2191 0.7248 0.6680 0.060 Uiso 0.677(5) 1 calc R U P A 1
H25C H 0.2304 0.8163 0.7916 0.060 Uiso 0.677(5) 1 calc R U P A 1
C24 C 0.2554(5) 0.9101(4) 0.6666(4) 0.0357(10) Uani 0.677(5) 1 d . . P A 1
H24A H 0.2150 0.9010 0.5881 0.043 Uiso 0.677(5) 1 calc R U P A 1
H24B H 0.2264 0.9928 0.7120 0.043 Uiso 0.677(5) 1 calc R U P A 1
C22 C 0.4362(10) 0.8234(8) 0.6092(8) 0.035(2) Uani 0.323(5) 1 d . . P A 2
H22A H 0.4866 0.8321 0.6848 0.042 Uiso 0.323(5) 1 calc R U P A 2
H22B H 0.4668 0.8992 0.5828 0.042 Uiso 0.323(5) 1 calc R U P A 2
C23 C 0.2632(11) 0.8265(11) 0.6238(9) 0.050(3) Uani 0.323(5) 1 d . . P A 2
H23A H 0.2395 0.9050 0.6768 0.075 Uiso 0.323(5) 1 calc R U P A 2
H23B H 0.2102 0.8219 0.5506 0.075 Uiso 0.323(5) 1 calc R U P A 2
H23C H 0.2300 0.7544 0.6532 0.075 Uiso 0.323(5) 1 calc R U P A 2


_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
Rh1 Cl2 2.3402(6) . ?
Rh1 Cl1 2.3353(6) . ?
Rh1 O1 2.0875(18) . ?
Rh1 N3 1.9508(18) . ?
Rh1 N1 2.1873(18) . ?
Rh1 C21 1.989(2) . ?
O2 H2 0.8400 . ?
O2 C24 1.425(5) . ?
O1 H1A 0.77(2) . ?
O1 H1B 0.78(3) . ?
O1 C22 1.581(10) . ?
N4 C14 1.339(3) . ?
N4 C15 1.331(3) . ?
N2 N1 1.389(2) . ?
N2 C4 1.397(3) . ?
N2 C5 1.408(3) . ?
N3 C15 1.356(3) . ?
N3 C5 1.345(3) . ?
N1 C1 1.324(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C12 C11 1.372(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.399(3) . ?
C17 C18 1.385(4) . ?
C1 C3 1.409(3) . ?
C1 C2 1.484(3) . ?
C21 C16 1.410(3) . ?
C21 C20 1.390(3) . ?
C16 C15 1.456(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(4) . ?
C19 C20 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C6 1.404(3) . ?
C8 C9 1.384(4) . ?
C8 C13 1.391(4) . ?
C8 C6 1.480(3) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.403(3) . ?
C10 C11 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(3) . ?
C4 C7 1.484(3) . ?
C20 H20 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 C6 1.398(3) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.494(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.543(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
Cl1 Rh1 Cl2 179.40(2) . . ?
O1 Rh1 Cl2 88.04(5) . . ?
O1 Rh1 Cl1 91.59(5) . . ?
O1 Rh1 N1 100.63(7) . . ?
N3 Rh1 Cl2 92.37(5) . . ?
N3 Rh1 Cl1 88.02(6) . . ?
N3 Rh1 O1 177.50(7) . . ?
N3 Rh1 N1 76.90(7) . . ?
N3 Rh1 C21 82.76(8) . . ?
N1 Rh1 Cl2 90.09(5) . . ?
N1 Rh1 Cl1 90.45(5) . . ?
C21 Rh1 Cl2 89.95(7) . . ?
C21 Rh1 Cl1 89.64(7) . . ?
C21 Rh1 O1 99.72(8) . . ?
C21 Rh1 N1 159.64(8) . . ?
C24 O2 H2 109.5 . . ?
Rh1 O1 H1A 119(2) . . ?
Rh1 O1 H1B 115(4) . . ?
H1A O1 H1B 107(4) . . ?
C22 O1 Rh1 121.2(3) . . ?
C22 O1 H1A 104(2) . . ?
C15 N4 C14 115.3(2) . . ?
N1 N2 C4 109.93(18) . . ?
N1 N2 C5 116.39(17) . . ?
C4 N2 C5 132.8(2) . . ?
C15 N3 Rh1 116.52(14) . . ?
C5 N3 Rh1 121.57(15) . . ?
C5 N3 C15 121.31(19) . . ?
N2 N1 Rh1 109.85(13) . . ?
C1 N1 Rh1 139.01(15) . . ?
C1 N1 N2 106.22(18) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 119.1(2) . . ?
N1 C1 C3 110.2(2) . . ?
N1 C1 C2 120.4(2) . . ?
C3 C1 C2 129.4(2) . . ?
C16 C21 Rh1 111.45(15) . . ?
C20 C21 Rh1 130.38(18) . . ?
C20 C21 C16 118.2(2) . . ?
C17 C16 C21 121.6(2) . . ?
C17 C16 C15 122.4(2) . . ?
C21 C16 C15 116.04(19) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(2) . . ?
C20 C19 H19 119.2 . . ?
N4 C14 H14 117.1 . . ?
N4 C14 C6 125.9(2) . . ?
C6 C14 H14 117.1 . . ?
C9 C8 C13 120.0(2) . . ?
C9 C8 C6 119.6(2) . . ?
C13 C8 C6 120.3(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C1 C3 H3 126.1 . . ?
C4 C3 C1 107.7(2) . . ?
C4 C3 H3 126.1 . . ?
N2 C4 C7 125.6(2) . . ?
C3 C4 N2 105.9(2) . . ?
C3 C4 C7 128.3(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N4 C15 N3 122.8(2) . . ?
N4 C15 C16 124.2(2) . . ?
N3 C15 C16 113.00(19) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C5 N2 113.12(18) . . ?
N3 C5 C6 119.0(2) . . ?
C6 C5 N2 127.84(19) . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C14 C6 C8 118.5(2) . . ?
C5 C6 C14 114.48(19) . . ?
C5 C6 C8 126.7(2) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
O2 C24 C25 108.7(3) . . ?
O2 C24 H24A 109.9 . . ?
O2 C24 H24B 109.9 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O1 C22 H22A 107.6 . . ?
O1 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C23 C22 O1 119.0(7) . . ?
C23 C22 H22A 107.6 . . ?
C23 C22 H22B 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Rh1 O1 C22 C23 77.0(7) . . . . ?
Rh1 N3 C15 N4 175.60(16) . . . . ?
Rh1 N3 C15 C16 -4.1(2) . . . . ?
Rh1 N3 C5 N2 13.4(3) . . . . ?
Rh1 N3 C5 C6 -164.95(16) . . . . ?
Rh1 N1 C1 C3 149.7(2) . . . . ?
Rh1 N1 C1 C2 -28.9(4) . . . . ?
Rh1 C21 C16 C17 -176.57(18) . . . . ?
Rh1 C21 C16 C15 2.9(3) . . . . ?
Rh1 C21 C20 C19 176.7(2) . . . . ?
N4 C14 C6 C8 -166.4(2) . . . . ?
N4 C14 C6 C5 7.7(4) . . . . ?
N2 N1 C1 C3 -1.2(2) . . . . ?
N2 N1 C1 C2 -179.8(2) . . . . ?
N2 C5 C6 C14 170.8(2) . . . . ?
N2 C5 C6 C8 -15.6(4) . . . . ?
N3 C5 C6 C14 -11.0(3) . . . . ?
N3 C5 C6 C8 162.5(2) . . . . ?
N1 N2 C4 C3 -2.5(2) . . . . ?
N1 N2 C4 C7 172.8(2) . . . . ?
N1 N2 C5 N3 -17.0(3) . . . . ?
N1 N2 C5 C6 161.2(2) . . . . ?
N1 C1 C3 C4 -0.3(3) . . . . ?
C17 C16 C15 N4 0.4(4) . . . . ?
C17 C16 C15 N3 -179.9(2) . . . . ?
C1 C3 C4 N2 1.7(3) . . . . ?
C1 C3 C4 C7 -173.4(2) . . . . ?
C21 C16 C15 N4 -179.0(2) . . . . ?
C21 C16 C15 N3 0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C16 C21 C20 C19 -1.6(4) . . . . ?
C14 N4 C15 N3 -7.9(3) . . . . ?
C14 N4 C15 C16 171.8(2) . . . . ?
C18 C17 C16 C21 -0.8(4) . . . . ?
C18 C17 C16 C15 179.8(2) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C4 N2 N1 Rh1 -157.87(14) . . . . ?
C4 N2 N1 C1 2.3(2) . . . . ?
C4 N2 C5 N3 150.9(2) . . . . ?
C4 N2 C5 C6 -30.9(4) . . . . ?
C20 C21 C16 C17 2.0(3) . . . . ?
C20 C21 C16 C15 -178.5(2) . . . . ?
C20 C19 C18 C17 1.2(4) . . . . ?
C15 N4 C14 C6 1.6(4) . . . . ?
C15 N3 C5 N2 -175.80(19) . . . . ?
C15 N3 C5 C6 5.8(3) . . . . ?
C2 C1 C3 C4 178.1(2) . . . . ?
C5 N2 N1 Rh1 12.7(2) . . . . ?
C5 N2 N1 C1 172.87(19) . . . . ?
C5 N2 C4 C3 -170.9(2) . . . . ?
C5 N2 C4 C7 4.3(4) . . . . ?
C5 N3 C15 N4 4.4(3) . . . . ?
C5 N3 C15 C16 -175.32(19) . . . . ?
C9 C8 C13 C12 1.7(4) . . . . ?
C9 C8 C6 C14 127.5(3) . . . . ?
C9 C8 C6 C5 -45.8(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C13 C12 C11 C10 -0.2(5) . . . . ?
C13 C8 C9 C10 -1.4(4) . . . . ?
C13 C8 C6 C14 -49.5(3) . . . . ?
C13 C8 C6 C5 137.2(3) . . . . ?
C6 C8 C9 C10 -178.3(2) . . . . ?
C6 C8 C13 C12 178.6(2) . . . . ?
C11 C12 C13 C8 -0.9(5) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_bsa-18
_database_code_depnum_ccdc_archive 'CCDC 2340271'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22.2 H21.4 Cl2 N4 O Rh, 0.4(C2 H6 O)'
_chemical_formula_sum            'C23 H23.8 Cl2 N4 O1.4 Rh'
_chemical_formula_weight         552.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7080(3)
_cell_length_b                   9.5487(4)
_cell_length_c                   14.4311(6)
_cell_angle_alpha                84.660(2)
_cell_angle_beta                 80.9050(10)
_cell_angle_gamma                79.224(2)
_cell_volume                     1161.47(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             557
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             7138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O1B, O1A}
3. Restrained distances
 C23-C22 = C25-C24
 1.55 with sigma of 0.02
 O2-C24
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O1B) = Uanis(O1A)
5. Rigid body (RIGU) restrains
 O1B, C23, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O1B)=Sof(O2)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=1-FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(O1A)=
 FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C17(H17), C14(H14), C12(H12), C18(H18), C3(H3),
 C13(H13), C19(H19), C20(H20)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh01 Rh 0.55465(2) 0.47328(2) 0.79613(2) 0.02464(6) Uani 1 1 d . . . . .
Cl1 Cl 0.73098(7) 0.30463(7) 0.70557(5) 0.03404(14) Uani 1 1 d . . . . .
Cl2 Cl 0.38053(7) 0.63987(7) 0.88841(4) 0.03266(14) Uani 1 1 d . . . . .
O1B O 0.5471(2) 0.3274(2) 0.91395(12) 0.0366(4) Uani 0.420(8) 1 d . . P A 2
N3 N 0.5569(2) 0.6040(2) 0.68485(13) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.7012(2) 0.7613(2) 0.58737(14) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.3407(2) 0.5246(2) 0.65147(14) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.3540(2) 0.4363(2) 0.73314(14) 0.0270(4) Uani 1 1 d . . . . .
C9 C 0.6316(3) 0.8607(3) 0.43770(16) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.7696(3) 0.6647(3) 0.74255(17) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.4570(3) 0.6076(3) 0.62164(16) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.6756(3) 0.6804(3) 0.66586(16) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.4784(3) 0.6881(3) 0.53775(16) 0.0259(5) Uani 1 1 d . . . . .
H7 H 0.411793 0.690355 0.491295 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6017(3) 0.7665(3) 0.52340(16) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.5193(3) 0.9042(3) 0.37733(17) 0.0309(5) Uani 1 1 d . . . . .
H10 H 0.421607 0.870607 0.389783 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7336(3) 0.5641(3) 0.81671(17) 0.0265(5) Uani 1 1 d . . . . .
C11 C 0.5493(3) 0.9966(3) 0.29888(18) 0.0366(6) Uani 1 1 d . . . . .
H11 H 0.471762 1.025829 0.258252 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8858(3) 0.7467(3) 0.74336(18) 0.0328(6) Uani 1 1 d . . . . .
H17 H 0.906529 0.815580 0.693269 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7757(4) 0.9099(3) 0.4169(2) 0.0413(7) Uani 1 1 d . . . . .
H14 H 0.854411 0.880103 0.456713 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2240(3) 0.3801(3) 0.75104(17) 0.0281(5) Uani 1 1 d . . . . .
C4 C 0.1978(3) 0.5221(3) 0.62038(18) 0.0314(6) Uani 1 1 d . . . . .
C12 C 0.6895(4) 1.0457(3) 0.2797(2) 0.0437(7) Uani 1 1 d . . . . .
H12 H 0.708824 1.109527 0.226414 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9709(3) 0.7260(3) 0.81871(19) 0.0377(6) Uani 1 1 d . . . . .
H18 H 1.051973 0.779615 0.819972 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1253(3) 0.4308(3) 0.68190(19) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.025872 0.405322 0.679073 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1955(3) 0.2846(3) 0.8365(2) 0.0384(6) Uani 1 1 d . . . . .
H1A H 0.248503 0.186888 0.823950 0.058 Uiso 1 1 calc R U . . .
H1B H 0.081699 0.286471 0.853742 0.058 Uiso 1 1 calc R U . . .
H1C H 0.237356 0.317256 0.888238 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8040(4) 1.0015(4) 0.3389(2) 0.0505(8) Uani 1 1 d . . . . .
H13 H 0.901908 1.034619 0.325435 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9373(3) 0.6275(3) 0.89156(19) 0.0365(6) Uani 1 1 d . . . . .
H19 H 0.995985 0.614226 0.942843 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8191(3) 0.5467(3) 0.89180(18) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.797241 0.480040 0.943110 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1402(3) 0.6138(4) 0.53895(19) 0.0427(7) Uani 1 1 d . . . . .
H5A H 0.148478 0.713178 0.545605 0.064 Uiso 1 1 calc R U . . .
H5B H 0.029646 0.607196 0.537446 0.064 Uiso 1 1 calc R U . . .
H5C H 0.204602 0.581079 0.480376 0.064 Uiso 1 1 calc R U . . .
O2 O 0.6702(15) 0.0703(15) 0.8897(8) 0.136(5) Uiso 0.420(8) 1 d D . P A 2
C22 C 0.7872(12) 0.1283(12) 0.9167(7) 0.120(5) Uani 0.580(8) 1 d D . P A 1
H22A H 0.838727 0.211048 0.896205 0.181 Uiso 0.580(8) 1 calc R U P A 1
H22B H 0.828519 0.052484 0.873393 0.181 Uiso 0.580(8) 1 calc R U P A 1
H22C H 0.808520 0.093253 0.980245 0.181 Uiso 0.580(8) 1 calc R U P A 1
C23 C 0.6006(11) 0.1743(8) 0.9172(5) 0.083(3) Uani 0.580(8) 1 d D . P A 1
H23A H 0.571032 0.135822 0.862458 0.100 Uiso 0.580(8) 1 calc R U P A 1
H23B H 0.545353 0.130574 0.974821 0.100 Uiso 0.580(8) 1 calc R U P A 1
C24 C 0.723(2) -0.009(2) 0.9681(12) 0.150(7) Uiso 0.420(8) 1 d D . P A 2
H24A H 0.736885 -0.112712 0.960817 0.180 Uiso 0.420(8) 1 calc R U P A 2
H24B H 0.649128 0.015260 1.026228 0.180 Uiso 0.420(8) 1 calc R U P A 2
C25 C 0.880(2) 0.038(2) 0.9689(14) 0.171(9) Uiso 0.420(8) 1 d D . P A 2
H25A H 0.942229 0.030238 0.906183 0.257 Uiso 0.420(8) 1 calc R U P A 2
H25B H 0.937697 -0.024153 1.014714 0.257 Uiso 0.420(8) 1 calc R U P A 2
H25C H 0.861281 0.136838 0.986247 0.257 Uiso 0.420(8) 1 calc R U P A 2
O1A O 0.5471(2) 0.3274(2) 0.91395(12) 0.0366(4) Uani 0.580(8) 1 d . . P A 1


_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
Rh01 Cl1 2.3434(7) . ?
Rh01 Cl2 2.3360(7) . ?
Rh01 O1B 2.0959(17) . ?
Rh01 N3 1.9400(19) . ?
Rh01 N1 2.1898(19) . ?
Rh01 C21 1.992(2) . ?
Rh01 O1A 2.0959(17) . ?
N3 C6 1.351(3) . ?
N3 C15 1.353(3) . ?
N4 C15 1.323(3) . ?
N4 C8 1.354(3) . ?
N2 N1 1.391(3) . ?
N2 C6 1.391(3) . ?
N2 C4 1.393(3) . ?
N1 C2 1.321(3) . ?
C9 C8 1.479(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.400(4) . ?
C16 C15 1.459(3) . ?
C16 C21 1.408(3) . ?
C16 C17 1.392(3) . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C21 C20 1.390(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.378(4) . ?
C2 C3 1.412(4) . ?
C2 C1 1.480(4) . ?
C4 C3 1.353(4) . ?
C4 C5 1.493(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 H20 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O2 C24 1.391(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.601(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O1A 1.448(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
Cl2 Rh01 Cl1 179.14(2) . . ?
O1B Rh01 Cl1 91.39(6) . . ?
O1B Rh01 Cl2 87.87(6) . . ?
O1B Rh01 N1 101.02(8) . . ?
N3 Rh01 Cl1 87.90(6) . . ?
N3 Rh01 Cl2 92.85(6) . . ?
N3 Rh01 O1B 177.78(7) . . ?
N3 Rh01 N1 76.90(8) . . ?
N3 Rh01 C21 82.36(9) . . ?
N3 Rh01 O1A 177.78(7) . . ?
N1 Rh01 Cl1 92.03(6) . . ?
N1 Rh01 Cl2 88.56(6) . . ?
C21 Rh01 Cl1 90.15(7) . . ?
C21 Rh01 Cl2 89.53(7) . . ?
C21 Rh01 O1B 99.76(9) . . ?
C21 Rh01 N1 159.05(9) . . ?
C21 Rh01 O1A 99.76(9) . . ?
O1A Rh01 Cl1 91.39(6) . . ?
O1A Rh01 Cl2 87.87(6) . . ?
O1A Rh01 N1 101.02(8) . . ?
C6 N3 Rh01 122.12(16) . . ?
C6 N3 C15 119.9(2) . . ?
C15 N3 Rh01 117.49(15) . . ?
C15 N4 C8 117.2(2) . . ?
N1 N2 C6 117.66(19) . . ?
N1 N2 C4 110.05(19) . . ?
C6 N2 C4 131.9(2) . . ?
N2 N1 Rh01 109.52(13) . . ?
C2 N1 Rh01 143.02(17) . . ?
C2 N1 N2 106.01(19) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 C14 118.6(2) . . ?
C14 C9 C8 119.5(2) . . ?
C21 C16 C15 116.1(2) . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 C21 121.9(2) . . ?
N3 C6 N2 113.2(2) . . ?
N3 C6 C7 119.4(2) . . ?
C7 C6 N2 127.4(2) . . ?
N3 C15 C16 112.0(2) . . ?
N4 C15 N3 123.7(2) . . ?
N4 C15 C16 124.3(2) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(2) . . ?
C8 C7 H7 121.1 . . ?
N4 C8 C9 115.6(2) . . ?
N4 C8 C7 122.1(2) . . ?
C7 C8 C9 122.3(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C16 C21 Rh01 111.46(16) . . ?
C20 C21 Rh01 130.42(19) . . ?
C20 C21 C16 118.1(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
N1 C2 C3 110.2(2) . . ?
N1 C2 C1 120.5(2) . . ?
C3 C2 C1 129.2(2) . . ?
N2 C4 C5 124.0(2) . . ?
C3 C4 N2 106.0(2) . . ?
C3 C4 C5 129.9(2) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.7(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(2) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O1A C23 C22 113.6(7) . . ?
O1A C23 H23A 108.9 . . ?
O1A C23 H23B 108.9 . . ?
O2 C24 H24A 111.4 . . ?
O2 C24 H24B 111.4 . . ?
O2 C24 C25 102.1(14) . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 O1A Rh01 128.0(3) . . ?

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
Rh01 N3 C6 N2 8.7(3) . . . . ?
Rh01 N3 C6 C7 -171.04(17) . . . . ?
Rh01 N3 C15 N4 172.33(19) . . . . ?
Rh01 N3 C15 C16 -8.5(3) . . . . ?
Rh01 N1 C2 C3 163.5(2) . . . . ?
Rh01 N1 C2 C1 -13.7(4) . . . . ?
Rh01 C21 C20 C19 -177.6(2) . . . . ?
N3 C6 C7 C8 -1.8(3) . . . . ?
N2 N1 C2 C3 0.0(3) . . . . ?
N2 N1 C2 C1 -177.2(2) . . . . ?
N2 C6 C7 C8 178.4(2) . . . . ?
N2 C4 C3 C2 0.9(3) . . . . ?
N1 N2 C6 N3 -8.5(3) . . . . ?
N1 N2 C6 C7 171.2(2) . . . . ?
N1 N2 C4 C3 -1.0(3) . . . . ?
N1 N2 C4 C5 174.9(2) . . . . ?
N1 C2 C3 C4 -0.6(3) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C9 C14 C13 C12 -0.2(5) . . . . ?
C16 C21 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C6 N3 C15 N4 0.2(4) . . . . ?
C6 N3 C15 C16 179.3(2) . . . . ?
C6 N2 N1 Rh01 4.8(2) . . . . ?
C6 N2 N1 C2 174.3(2) . . . . ?
C6 N2 C4 C3 -173.5(2) . . . . ?
C6 N2 C4 C5 2.4(4) . . . . ?
C6 C7 C8 N4 2.2(4) . . . . ?
C6 C7 C8 C9 -177.6(2) . . . . ?
C15 N3 C6 N2 -179.5(2) . . . . ?
C15 N3 C6 C7 0.8(3) . . . . ?
C15 N4 C8 C9 178.5(2) . . . . ?
C15 N4 C8 C7 -1.3(4) . . . . ?
C15 C16 C21 Rh01 -1.6(3) . . . . ?
C15 C16 C21 C20 -179.3(2) . . . . ?
C15 C16 C17 C18 -180.0(3) . . . . ?
C8 N4 C15 N3 0.1(4) . . . . ?
C8 N4 C15 C16 -178.9(2) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
C8 C9 C14 C13 -177.9(3) . . . . ?
C10 C9 C8 N4 -164.0(2) . . . . ?
C10 C9 C8 C7 15.8(4) . . . . ?
C10 C9 C14 C13 1.0(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C21 C16 C15 N3 6.4(3) . . . . ?
C21 C16 C15 N4 -174.4(2) . . . . ?
C21 C16 C17 C18 1.5(4) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C17 C16 C15 N3 -172.2(2) . . . . ?
C17 C16 C15 N4 6.9(4) . . . . ?
C17 C16 C21 Rh01 177.0(2) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C14 C9 C8 N4 14.9(4) . . . . ?
C14 C9 C8 C7 -165.3(3) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C4 N2 N1 Rh01 -168.94(16) . . . . ?
C4 N2 N1 C2 0.6(3) . . . . ?
C4 N2 C6 N3 163.6(2) . . . . ?
C4 N2 C6 C7 -16.7(4) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
C5 C4 C3 C2 -174.6(3) . . . . ?
C22 C23 O1A Rh01 80.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_bsa-29
_database_code_depnum_ccdc_archive 'CCDC 2340272'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-04-13 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N4'
_chemical_formula_sum            'C21 H18 N4'
_chemical_formula_weight         326.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1096(3)
_cell_length_b                   7.69100(10)
_cell_length_c                   26.8277(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.2630(10)
_cell_angle_gamma                90
_cell_volume                     3421.44(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6791
_reflns_number_total             10420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+0.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1475
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C36(H36), C8(H8), C24(H24), C11(H11), C35(H35), C42(H42), C32(H32),
 C17(H17), C3(H3), C34(H34), C15(H15), C38(H38), C21(H21), C19(H19), C18(H18),
 C39(H39), C40(H40), C41(H41), C33(H33), C12(H12), C13(H13), C14(H14), C20(H20)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.61812(7) 0.54013(16) 0.27161(5) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.53060(7) 0.52474(17) 0.19108(5) 0.0234(3) Uani 1 1 d . . . . .
N6 N 0.93179(7) 0.04927(16) 0.18883(5) 0.0227(3) Uani 1 1 d . . . . .
N7 N 0.89510(7) 0.05443(16) 0.26578(5) 0.0221(3) Uani 1 1 d . . . . .
N8 N 0.77843(7) 0.19658(18) 0.27873(5) 0.0270(3) Uani 1 1 d . . . . .
N4 N 0.74187(7) 0.69609(17) 0.28967(5) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.53112(8) 0.45407(18) 0.14430(5) 0.0285(3) Uani 1 1 d . . . . .
N5 N 0.90318(8) -0.01639(18) 0.14012(5) 0.0291(3) Uani 1 1 d . . . . .
C6 C 0.60320(8) 0.59054(19) 0.22288(6) 0.0213(3) Uani 1 1 d . . . . .
C25 C 1.01474(8) 0.04460(19) 0.20473(6) 0.0224(3) Uani 1 1 d . . . . .
C30 C 0.84609(8) 0.10312(19) 0.29530(6) 0.0221(3) Uani 1 1 d . . . . .
C27 C 0.87686(8) 0.10661(19) 0.21701(6) 0.0213(3) Uani 1 1 d . . . . .
C4 C 0.45503(8) 0.52574(19) 0.20038(6) 0.0241(3) Uani 1 1 d . . . . .
C16 C 0.70288(9) 0.5402(2) 0.35794(6) 0.0239(3) Uani 1 1 d . . . . .
C31 C 0.86884(8) 0.04796(19) 0.34973(6) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.68685(8) 0.59545(19) 0.30354(6) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.64057(9) 0.77078(19) 0.15087(6) 0.0233(3) Uani 1 1 d . . . . .
C9 C 0.65459(8) 0.69978(19) 0.20361(6) 0.0225(3) Uani 1 1 d . . . . .
C37 C 0.78764(9) 0.28571(19) 0.14296(6) 0.0235(3) Uani 1 1 d . . . . .
C29 C 0.76217(9) 0.2467(2) 0.22972(6) 0.0260(3) Uani 1 1 d . . . . .
H29 H 0.7147 0.3135 0.2172 0.031 Uiso 1 1 calc R U . . .
C36 C 0.92939(9) -0.0754(2) 0.36632(6) 0.0263(3) Uani 1 1 d . . . . .
H36 H 0.9557 -0.1247 0.3424 0.032 Uiso 1 1 calc R U . . .
C8 C 0.72415(9) 0.7461(2) 0.24070(6) 0.0256(3) Uani 1 1 d . . . . .
H8 H 0.7618 0.8192 0.2301 0.031 Uiso 1 1 calc R U . . .
C28 C 0.80926(8) 0.20923(19) 0.19527(6) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.96923(10) -0.0604(2) 0.12565(6) 0.0284(3) Uani 1 1 d . . . . .
C24 C 1.03954(9) -0.0239(2) 0.16425(6) 0.0268(3) Uani 1 1 d . . . . .
H24 H 1.0936 -0.0431 0.1625 0.032 Uiso 1 1 calc R U . . .
C11 C 0.70510(9) 0.7888(2) 0.12812(6) 0.0287(3) Uani 1 1 d . . . . .
H11 H 0.7573 0.7512 0.1461 0.034 Uiso 1 1 calc R U . . .
C35 C 0.95153(9) -0.1267(2) 0.41738(6) 0.0290(3) Uani 1 1 d . . . . .
H35 H 0.9927 -0.2111 0.4283 0.035 Uiso 1 1 calc R U . . .
C2 C 0.45478(10) 0.4108(2) 0.12413(7) 0.0301(4) Uani 1 1 d . . . . .
C42 C 0.84592(9) 0.3570(2) 0.12072(6) 0.0292(3) Uani 1 1 d . . . . .
H42 H 0.9013 0.3503 0.1384 0.035 Uiso 1 1 calc R U . . .
C32 C 0.83060(10) 0.1183(2) 0.38527(6) 0.0302(4) Uani 1 1 d . . . . .
H32 H 0.7889 0.2017 0.3745 0.036 Uiso 1 1 calc R U . . .
C17 C 0.65574(9) 0.4126(2) 0.37331(6) 0.0280(3) Uani 1 1 d . . . . .
H17 H 0.6124 0.3612 0.3487 0.034 Uiso 1 1 calc R U . . .
C3 C 0.40566(9) 0.4541(2) 0.15746(7) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.3491 0.4368 0.1513 0.036 Uiso 1 1 calc R U . . .
C34 C 0.91353(10) -0.0549(2) 0.45247(6) 0.0300(3) Uani 1 1 d . . . . .
H34 H 0.9289 -0.0893 0.4875 0.036 Uiso 1 1 calc R U . . .
C15 C 0.56461(9) 0.8274(2) 0.12344(7) 0.0310(4) Uani 1 1 d . . . . .
H15 H 0.5198 0.8176 0.1383 0.037 Uiso 1 1 calc R U . . .
C38 C 0.70684(9) 0.2975(2) 0.11611(6) 0.0300(4) Uani 1 1 d . . . . .
H38 H 0.6662 0.2497 0.1306 0.036 Uiso 1 1 calc R U . . .
C26 C 1.06242(9) 0.1115(2) 0.25507(6) 0.0296(3) Uani 1 1 d . . . . .
H26A H 1.0444 0.2292 0.2606 0.044 Uiso 1 1 calc R U . . .
H26B H 1.1197 0.1141 0.2551 0.044 Uiso 1 1 calc R U . . .
H26C H 1.0546 0.0351 0.2827 0.044 Uiso 1 1 calc R U . . .
C21 C 0.76617(10) 0.6145(2) 0.39465(7) 0.0335(4) Uani 1 1 d . . . . .
H21 H 0.7990 0.7010 0.3848 0.040 Uiso 1 1 calc R U . . .
C19 C 0.73458(11) 0.4355(2) 0.46051(7) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.7455 0.3999 0.4955 0.040 Uiso 1 1 calc R U . . .
C5 C 0.43718(9) 0.5969(2) 0.24794(7) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.4579 0.5171 0.2767 0.049 Uiso 1 1 calc R U . . .
H5B H 0.3787 0.6097 0.2428 0.049 Uiso 1 1 calc R U . . .
H5C H 0.4632 0.7106 0.2557 0.049 Uiso 1 1 calc R U . . .
C18 C 0.67173(10) 0.3606(2) 0.42412(7) 0.0315(4) Uani 1 1 d . . . . .
H18 H 0.6395 0.2732 0.4342 0.038 Uiso 1 1 calc R U . . .
C39 C 0.68532(10) 0.3782(2) 0.06855(7) 0.0367(4) Uani 1 1 d . . . . .
H39 H 0.6301 0.3856 0.0507 0.044 Uiso 1 1 calc R U . . .
C40 C 0.74331(11) 0.4478(2) 0.04693(7) 0.0362(4) Uani 1 1 d . . . . .
H40 H 0.7283 0.5025 0.0142 0.043 Uiso 1 1 calc R U . . .
C41 C 0.82385(11) 0.4375(2) 0.07319(7) 0.0342(4) Uani 1 1 d . . . . .
H41 H 0.8641 0.4860 0.0585 0.041 Uiso 1 1 calc R U . . .
C33 C 0.85326(11) 0.0671(2) 0.43643(7) 0.0343(4) Uani 1 1 d . . . . .
H33 H 0.8272 0.1162 0.4605 0.041 Uiso 1 1 calc R U . . .
C12 C 0.69408(11) 0.8608(2) 0.07951(7) 0.0349(4) Uani 1 1 d . . . . .
H12 H 0.7387 0.8734 0.0646 0.042 Uiso 1 1 calc R U . . .
C13 C 0.61871(11) 0.9142(2) 0.05274(7) 0.0367(4) Uani 1 1 d . . . . .
H13 H 0.6110 0.9622 0.0193 0.044 Uiso 1 1 calc R U . . .
C14 C 0.55401(11) 0.8975(2) 0.07492(7) 0.0385(4) Uani 1 1 d . . . . .
H14 H 0.5019 0.9346 0.0565 0.046 Uiso 1 1 calc R U . . .
C20 C 0.78106(11) 0.5621(2) 0.44548(7) 0.0388(4) Uani 1 1 d . . . . .
H20 H 0.8239 0.6141 0.4704 0.047 Uiso 1 1 calc R U . . .
C22 C 0.96242(12) -0.1389(3) 0.07369(7) 0.0438(5) Uani 1 1 d . . . . .
H22A H 0.9054 -0.1551 0.0564 0.066 Uiso 1 1 calc R U . . .
H22B H 0.9899 -0.2517 0.0776 0.066 Uiso 1 1 calc R U . . .
H22C H 0.9875 -0.0613 0.0532 0.066 Uiso 1 1 calc R U . . .
C1 C 0.43122(12) 0.3286(3) 0.07224(7) 0.0459(5) Uani 1 1 d . . . . .
H1A H 0.4009 0.4124 0.0473 0.069 Uiso 1 1 calc R U . . .
H1B H 0.3975 0.2265 0.0735 0.069 Uiso 1 1 calc R U . . .
H1C H 0.4798 0.2928 0.0618 0.069 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
N3 C6 1.3268(19) . ?
N3 C7 1.3421(18) . ?
N2 N1 1.3697(18) . ?
N2 C6 1.4159(18) . ?
N2 C4 1.3759(18) . ?
N6 N5 1.3738(17) . ?
N6 C25 1.3781(18) . ?
N6 C27 1.4140(18) . ?
N7 C30 1.3407(18) . ?
N7 C27 1.3302(19) . ?
N8 C30 1.3419(19) . ?
N8 C29 1.332(2) . ?
N4 C7 1.3403(19) . ?
N4 C8 1.330(2) . ?
N1 C2 1.327(2) . ?
N5 C23 1.3261(19) . ?
C6 C9 1.404(2) . ?
C25 C24 1.365(2) . ?
C25 C26 1.487(2) . ?
C30 C31 1.478(2) . ?
C27 C28 1.403(2) . ?
C4 C3 1.365(2) . ?
C4 C5 1.487(2) . ?
C16 C7 1.480(2) . ?
C16 C17 1.395(2) . ?
C16 C21 1.394(2) . ?
C31 C36 1.394(2) . ?
C31 C32 1.392(2) . ?
C10 C9 1.480(2) . ?
C10 C11 1.394(2) . ?
C10 C15 1.396(2) . ?
C9 C8 1.396(2) . ?
C37 C28 1.482(2) . ?
C37 C42 1.394(2) . ?
C37 C38 1.396(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.398(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(2) . ?
C8 H8 0.9500 . ?
C23 C24 1.409(2) . ?
C23 C22 1.497(2) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(2) . ?
C2 C3 1.410(2) . ?
C2 C1 1.491(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.384(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(2) . ?
C3 H3 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(2) . ?
C19 C20 1.379(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(2) . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.375(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
C6 N3 C7 117.51(13) . . ?
N1 N2 C6 119.42(12) . . ?
N1 N2 C4 112.77(12) . . ?
C4 N2 C6 127.79(13) . . ?
N5 N6 C25 112.53(12) . . ?
N5 N6 C27 119.68(12) . . ?
C25 N6 C27 127.75(13) . . ?
C27 N7 C30 117.87(12) . . ?
C29 N8 C30 115.81(13) . . ?
C8 N4 C7 115.87(13) . . ?
C2 N1 N2 104.20(13) . . ?
C23 N5 N6 104.04(13) . . ?
N3 C6 N2 114.62(12) . . ?
N3 C6 C9 123.50(13) . . ?
C9 C6 N2 121.89(13) . . ?
N6 C25 C26 124.38(13) . . ?
C24 C25 N6 105.20(13) . . ?
C24 C25 C26 130.35(14) . . ?
N7 C30 N8 124.61(14) . . ?
N7 C30 C31 116.91(13) . . ?
N8 C30 C31 118.48(13) . . ?
N7 C27 N6 113.96(12) . . ?
N7 C27 C28 123.25(13) . . ?
C28 C27 N6 122.80(13) . . ?
N2 C4 C5 123.95(14) . . ?
C3 C4 N2 104.98(14) . . ?
C3 C4 C5 131.05(14) . . ?
C17 C16 C7 120.89(14) . . ?
C21 C16 C7 120.13(14) . . ?
C21 C16 C17 118.98(15) . . ?
C36 C31 C30 120.32(13) . . ?
C32 C31 C30 120.76(14) . . ?
C32 C31 C36 118.92(15) . . ?
N3 C7 C16 117.31(13) . . ?
N4 C7 N3 124.81(14) . . ?
N4 C7 C16 117.88(13) . . ?
C11 C10 C9 119.73(13) . . ?
C11 C10 C15 118.25(15) . . ?
C15 C10 C9 121.97(14) . . ?
C6 C9 C10 127.17(13) . . ?
C8 C9 C6 113.06(14) . . ?
C8 C9 C10 119.73(13) . . ?
C42 C37 C28 121.55(14) . . ?
C42 C37 C38 118.39(15) . . ?
C38 C37 C28 119.94(14) . . ?
N8 C29 H29 117.3 . . ?
N8 C29 C28 125.36(14) . . ?
C28 C29 H29 117.3 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.67(15) . . ?
C35 C36 H36 119.7 . . ?
N4 C8 C9 125.22(14) . . ?
N4 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C27 C28 C37 127.22(13) . . ?
C29 C28 C27 113.06(14) . . ?
C29 C28 C37 119.61(13) . . ?
N5 C23 C24 111.65(14) . . ?
N5 C23 C22 119.93(15) . . ?
C24 C23 C22 128.42(15) . . ?
C25 C24 C23 106.57(13) . . ?
C25 C24 H24 126.7 . . ?
C23 C24 H24 126.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.84(15) . . ?
C12 C11 H11 119.6 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 119.91(15) . . ?
C34 C35 H35 120.0 . . ?
N1 C2 C3 111.27(15) . . ?
N1 C2 C1 119.98(16) . . ?
C3 C2 C1 128.76(15) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.59(15) . . ?
C41 C42 H42 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.20(15) . . ?
C33 C32 H32 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.44(15) . . ?
C18 C17 H17 119.8 . . ?
C4 C3 C2 106.78(13) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 119.92(16) . . ?
C33 C34 H34 120.0 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.55(15) . . ?
C14 C15 H15 119.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.63(15) . . ?
C39 C38 H38 119.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.93(16) . . ?
C20 C21 H21 120.0 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.37(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C18 C19 120.33(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.49(16) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.58(16) . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.33(16) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.37(15) . . ?
C34 C33 H33 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.22(16) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.57(16) . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.56(16) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.95(17) . . ?
C19 C20 H20 119.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
N3 C6 C9 C10 -176.07(14) . . . . ?
N3 C6 C9 C8 1.7(2) . . . . ?
N2 N1 C2 C3 0.35(18) . . . . ?
N2 N1 C2 C1 179.93(15) . . . . ?
N2 C6 C9 C10 4.1(2) . . . . ?
N2 C6 C9 C8 -178.14(13) . . . . ?
N2 C4 C3 C2 0.72(17) . . . . ?
N6 N5 C23 C24 -0.04(18) . . . . ?
N6 N5 C23 C22 179.78(15) . . . . ?
N6 C25 C24 C23 -0.96(17) . . . . ?
N6 C27 C28 C37 -5.5(2) . . . . ?
N6 C27 C28 C29 178.36(13) . . . . ?
N7 C30 C31 C36 -11.7(2) . . . . ?
N7 C30 C31 C32 168.03(14) . . . . ?
N7 C27 C28 C37 174.51(14) . . . . ?
N7 C27 C28 C29 -1.6(2) . . . . ?
N8 C30 C31 C36 167.91(14) . . . . ?
N8 C30 C31 C32 -12.3(2) . . . . ?
N8 C29 C28 C27 1.5(2) . . . . ?
N8 C29 C28 C37 -174.93(15) . . . . ?
N1 N2 C6 N3 -132.92(14) . . . . ?
N1 N2 C6 C9 46.9(2) . . . . ?
N1 N2 C4 C3 -0.56(17) . . . . ?
N1 N2 C4 C5 -179.26(14) . . . . ?
N1 C2 C3 C4 -0.70(19) . . . . ?
N5 N6 C25 C24 1.01(17) . . . . ?
N5 N6 C25 C26 178.23(14) . . . . ?
N5 N6 C27 N7 135.48(14) . . . . ?
N5 N6 C27 C28 -44.5(2) . . . . ?
N5 C23 C24 C25 0.66(19) . . . . ?
C6 N3 C7 N4 -0.8(2) . . . . ?
C6 N3 C7 C16 179.48(13) . . . . ?
C6 N2 N1 C2 -178.21(13) . . . . ?
C6 N2 C4 C3 177.62(14) . . . . ?
C6 N2 C4 C5 -1.1(2) . . . . ?
C6 C9 C8 N4 -0.6(2) . . . . ?
C25 N6 N5 C23 -0.60(17) . . . . ?
C25 N6 C27 N7 -42.2(2) . . . . ?
C25 N6 C27 C28 137.79(15) . . . . ?
C30 N7 C27 N6 180.00(12) . . . . ?
C30 N7 C27 C28 0.0(2) . . . . ?
C30 N8 C29 C28 0.2(2) . . . . ?
C30 C31 C36 C35 179.47(14) . . . . ?
C30 C31 C32 C33 -179.16(15) . . . . ?
C27 N6 N5 C23 -178.65(13) . . . . ?
C27 N6 C25 C24 178.86(14) . . . . ?
C27 N6 C25 C26 -3.9(2) . . . . ?
C27 N7 C30 N8 2.1(2) . . . . ?
C27 N7 C30 C31 -178.26(13) . . . . ?
C4 N2 N1 C2 0.13(17) . . . . ?
C4 N2 C6 N3 49.0(2) . . . . ?
C4 N2 C6 C9 -131.17(16) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C16 C21 C20 C19 0.7(3) . . . . ?
C31 C36 C35 C34 -0.2(2) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C7 N3 C6 N2 178.75(12) . . . . ?
C7 N3 C6 C9 -1.1(2) . . . . ?
C7 N4 C8 C9 -1.1(2) . . . . ?
C7 C16 C17 C18 179.34(14) . . . . ?
C7 C16 C21 C20 -179.87(16) . . . . ?
C10 C9 C8 N4 177.37(14) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C10 C15 C14 C13 -0.6(3) . . . . ?
C9 C10 C11 C12 -177.61(15) . . . . ?
C9 C10 C15 C14 178.16(16) . . . . ?
C37 C42 C41 C40 -0.2(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C29 N8 C30 N7 -2.2(2) . . . . ?
C29 N8 C30 C31 178.19(13) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
C36 C35 C34 C33 0.4(2) . . . . ?
C8 N4 C7 N3 1.8(2) . . . . ?
C8 N4 C7 C16 -178.48(13) . . . . ?
C28 C37 C42 C41 -175.90(15) . . . . ?
C28 C37 C38 C39 176.01(15) . . . . ?
C11 C10 C9 C6 -143.57(16) . . . . ?
C11 C10 C9 C8 38.8(2) . . . . ?
C11 C10 C15 C14 0.7(2) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C35 C34 C33 C32 -0.1(3) . . . . ?
C42 C37 C28 C27 -39.9(2) . . . . ?
C42 C37 C28 C29 135.98(16) . . . . ?
C42 C37 C38 C39 0.0(2) . . . . ?
C32 C31 C36 C35 -0.3(2) . . . . ?
C17 C16 C7 N3 10.7(2) . . . . ?
C17 C16 C7 N4 -169.04(14) . . . . ?
C17 C16 C21 C20 -0.4(2) . . . . ?
C15 C10 C9 C6 39.0(2) . . . . ?
C15 C10 C9 C8 -138.60(16) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
C38 C37 C28 C27 144.19(16) . . . . ?
C38 C37 C28 C29 -39.9(2) . . . . ?
C38 C37 C42 C41 0.1(2) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C26 C25 C24 C23 -177.95(16) . . . . ?
C21 C16 C7 N3 -169.84(14) . . . . ?
C21 C16 C7 N4 10.4(2) . . . . ?
C21 C16 C17 C18 -0.1(2) . . . . ?
C5 C4 C3 C2 179.30(16) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
C22 C23 C24 C25 -179.15(17) . . . . ?
C1 C2 C3 C4 179.77(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
