# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_NH-502
_database_code_depnum_ccdc_archive 'CCDC 2278040'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H20 N2 O2'
_chemical_formula_moiety         'C26 H20 N2 O2'
_chemical_formula_weight         392.46
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.3174(4)
_cell_length_b                   18.8450(7)
_cell_length_c                   10.3316(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.056(7)
_cell_angle_gamma                90.0000
_cell_volume                     1956.84(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20842
_cell_measurement_theta_min      4.39
_cell_measurement_theta_max      68.14
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824.00
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.935

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            22156
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_max         68.150
_diffrn_reflns_theta_min         4.693
_diffrn_reflns_theta_full        68.150
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3536
_reflns_number_gt                3262
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1064
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3536
_refine_ls_number_parameters     271
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0632P)²+0.5101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 1.21773(9) 0.14836(5) 0.29362(10) 0.0396(3) Uani 1 1 d . . .
O2 O 0.63840(9) -0.00548(5) 0.21677(10) 0.0397(3) Uani 1 1 d . . .
N3 N 0.82275(11) 0.05066(6) 0.33936(11) 0.0316(3) Uani 1 1 d . . .
N4 N 1.16710(11) 0.03920(6) 0.19914(11) 0.0334(3) Uani 1 1 d . . .
C5 C 0.84262(13) 0.11590(7) 0.40684(13) 0.0310(3) Uani 1 1 d . . .
C6 C 0.93076(13) 0.03739(7) 0.28333(13) 0.0309(3) Uani 1 1 d . . .
C7 C 1.03682(14) -0.13392(8) 0.06182(14) 0.0389(3) Uani 1 1 d . . .
H7 H 1.0605 -0.1704 0.0081 0.047 Uiso 1 1 calc R . .
C8 C 0.74179(13) 0.14554(7) 0.47324(13) 0.0313(3) Uani 1 1 d . . .
C9 C 0.77941(14) 0.16691(7) 0.60570(14) 0.0358(3) Uani 1 1 d . . .
H9 H 0.8699 0.1636 0.6519 0.043 Uiso 1 1 calc R . .
C10 C 0.96163(13) -0.02376(7) 0.21147(13) 0.0314(3) Uani 1 1 d . . .
C11 C 1.01412(13) 0.21457(7) 0.44473(13) 0.0314(3) Uani 1 1 d . . .
C12 C 0.60842(13) 0.15215(7) 0.40595(14) 0.0329(3) Uani 1 1 d . . .
H12 H 0.5821 0.1391 0.3150 0.039 Uiso 1 1 calc R . .
C13 C 0.93521(14) 0.27495(7) 0.41212(14) 0.0344(3) Uani 1 1 d . . .
H13 H 0.8486 0.2705 0.3566 0.041 Uiso 1 1 calc R . .
C14 C 1.01705(13) 0.09400(7) 0.31563(13) 0.0309(3) Uani 1 1 d . . .
C15 C 0.88539(14) -0.08604(7) 0.18356(14) 0.0368(3) Uani 1 1 d . . .
H15 H 0.8070 -0.0908 0.2166 0.044 Uiso 1 1 calc R . .
C16 C 0.96187(13) 0.14399(7) 0.39340(13) 0.0311(3) Uani 1 1 d . . .
C17 C 1.14035(13) 0.09807(7) 0.27024(13) 0.0323(3) Uani 1 1 d . . .
C18 C 1.10673(15) 0.34850(7) 0.54164(14) 0.0382(3) Uani 1 1 d . . .
H18 H 1.1384 0.3939 0.5743 0.046 Uiso 1 1 calc R . .
C19 C 1.08237(13) -0.01938(7) 0.16773(13) 0.0321(3) Uani 1 1 d . . .
C20 C 1.18604(14) 0.28878(8) 0.57607(14) 0.0374(3) Uani 1 1 d . . .
H20 H 1.2718 0.2933 0.6332 0.045 Uiso 1 1 calc R . .
C21 C 1.11674(14) -0.07516(7) 0.09183(14) 0.0361(3) Uani 1 1 d . . .
H21 H 1.1965 -0.0722 0.0608 0.043 Uiso 1 1 calc R . .
C22 C 0.55359(15) 0.19785(7) 0.60381(15) 0.0392(3) Uani 1 1 d . . .
H22 H 0.4893 0.2151 0.6489 0.047 Uiso 1 1 calc R . .
C23 C 0.51446(13) 0.17768(7) 0.47142(15) 0.0363(3) Uani 1 1 d . . .
H23 H 0.4238 0.1814 0.4259 0.044 Uiso 1 1 calc R . .
C24 C 1.14067(13) 0.22258(7) 0.52747(14) 0.0349(3) Uani 1 1 d . . .
H24 H 1.1962 0.1822 0.5507 0.042 Uiso 1 1 calc R . .
C25 C 1.29430(14) 0.03939(8) 0.15765(16) 0.0431(4) Uani 1 1 d . . .
H25A H 1.2773 0.0373 0.0605 0.052 Uiso 1 1 calc R . .
H25B H 1.3471 -0.0019 0.1957 0.052 Uiso 1 1 calc R . .
H25C H 1.3433 0.0829 0.1891 0.052 Uiso 1 1 calc R . .
C26 C 0.68520(15) 0.19303(8) 0.67021(15) 0.0399(3) Uani 1 1 d . . .
H26 H 0.7114 0.2076 0.7604 0.048 Uiso 1 1 calc R . .
C27 C 0.70304(13) 0.00825(7) 0.32556(14) 0.0321(3) Uani 1 1 d . . .
C28 C 0.98134(15) 0.34138(7) 0.45951(14) 0.0381(3) Uani 1 1 d . . .
H28 H 0.9267 0.3820 0.4355 0.046 Uiso 1 1 calc R . .
C29 C 0.67424(17) -0.01893(8) 0.45119(16) 0.0464(4) Uani 1 1 d . . .
H29A H 0.6949 0.0179 0.5197 0.056 Uiso 1 1 calc R . .
H29B H 0.7289 -0.0610 0.4805 0.056 Uiso 1 1 calc R . .
H29C H 0.5799 -0.0316 0.4362 0.056 Uiso 1 1 calc R . .
C30 C 0.92145(15) -0.14043(8) 0.10943(15) 0.0404(3) Uani 1 1 d . . .
H30 H 0.8681 -0.1819 0.0911 0.048 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
O1 C17 1.2275(16) . ?
O2 C27 1.1985(17) . ?
N3 C6 1.3896(16) . ?
N3 C5 1.4055(17) . ?
N3 C27 1.4509(16) . ?
N4 C17 1.3922(17) . ?
N4 C19 1.4000(18) . ?
N4 C25 1.4698(17) . ?
C5 C16 1.3748(18) . ?
C5 C8 1.4790(17) . ?
C6 C14 1.3812(18) . ?
C6 C10 1.4448(18) . ?
C7 C21 1.374(2) . ?
C7 C30 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 C12 1.4000(19) . ?
C9 C26 1.387(2) . ?
C9 H9 0.9500 . ?
C10 C15 1.4060(19) . ?
C10 C19 1.4202(18) . ?
C11 C13 1.3954(19) . ?
C11 C24 1.3979(19) . ?
C11 C16 1.4872(18) . ?
C12 C23 1.3875(19) . ?
C12 H12 0.9500 . ?
C13 C28 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C16 1.4365(18) . ?
C14 C17 1.4539(18) . ?
C15 C30 1.380(2) . ?
C15 H15 0.9500 . ?
C18 C28 1.384(2) . ?
C18 C20 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C21 1.4040(19) . ?
C20 C24 1.3861(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C26 1.379(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C29 1.486(2) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 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
C6 N3 C5 108.85(10) . . ?
C6 N3 C27 127.23(11) . . ?
C5 N3 C27 123.79(10) . . ?
C17 N4 C19 124.25(11) . . ?
C17 N4 C25 116.64(11) . . ?
C19 N4 C25 119.10(11) . . ?
C16 C5 N3 108.68(11) . . ?
C16 C5 C8 129.84(12) . . ?
N3 C5 C8 121.43(11) . . ?
C14 C6 N3 107.11(11) . . ?
C14 C6 C10 122.37(12) . . ?
N3 C6 C10 130.40(12) . . ?
C21 C7 C30 120.58(13) . . ?
C21 C7 H7 119.7 . . ?
C30 C7 H7 119.7 . . ?
C9 C8 C12 119.08(12) . . ?
C9 C8 C5 119.68(12) . . ?
C12 C8 C5 121.24(12) . . ?
C26 C9 C8 120.26(13) . . ?
C26 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C15 C10 C19 118.26(12) . . ?
C15 C10 C6 126.38(12) . . ?
C19 C10 C6 115.35(12) . . ?
C13 C11 C24 118.22(12) . . ?
C13 C11 C16 119.90(12) . . ?
C24 C11 C16 121.87(12) . . ?
C23 C12 C8 120.35(13) . . ?
C23 C12 H12 119.8 . . ?
C8 C12 H12 119.8 . . ?
C28 C13 C11 121.01(13) . . ?
C28 C13 H13 119.5 . . ?
C11 C13 H13 119.5 . . ?
C6 C14 C16 109.05(11) . . ?
C6 C14 C17 121.73(12) . . ?
C16 C14 C17 129.20(12) . . ?
C30 C15 C10 121.69(13) . . ?
C30 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C5 C16 C14 106.31(11) . . ?
C5 C16 C11 124.67(12) . . ?
C14 C16 C11 128.93(12) . . ?
O1 C17 N4 121.43(12) . . ?
O1 C17 C14 123.70(12) . . ?
N4 C17 C14 114.86(11) . . ?
C28 C18 C20 119.55(13) . . ?
C28 C18 H18 120.2 . . ?
C20 C18 H18 120.2 . . ?
N4 C19 C21 119.77(12) . . ?
N4 C19 C10 121.25(12) . . ?
C21 C19 C10 118.99(12) . . ?
C24 C20 C18 120.33(13) . . ?
C24 C20 H20 119.8 . . ?
C18 C20 H20 119.8 . . ?
C7 C21 C19 121.01(13) . . ?
C7 C21 H21 119.5 . . ?
C19 C21 H21 119.5 . . ?
C26 C22 C23 120.43(13) . . ?
C26 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C12 C23 C22 119.69(13) . . ?
C12 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C20 C24 C11 120.74(13) . . ?
C20 C24 H24 119.6 . . ?
C11 C24 H24 119.6 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C9 120.16(14) . . ?
C22 C26 H26 119.9 . . ?
C9 C26 H26 119.9 . . ?
O2 C27 N3 119.47(12) . . ?
O2 C27 C29 124.47(13) . . ?
N3 C27 C29 115.96(12) . . ?
C18 C28 C13 120.13(13) . . ?
C18 C28 H28 119.9 . . ?
C13 C28 H28 119.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 C7 119.33(13) . . ?
C15 C30 H30 120.3 . . ?
C7 C30 H30 120.3 . . ?

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
C6 N3 C5 C16 0.23(14) . . . . ?
C27 N3 C5 C16 -175.99(12) . . . . ?
C6 N3 C5 C8 177.98(12) . . . . ?
C27 N3 C5 C8 1.76(19) . . . . ?
C5 N3 C6 C14 -0.06(14) . . . . ?
C27 N3 C6 C14 176.00(12) . . . . ?
C5 N3 C6 C10 175.93(13) . . . . ?
C27 N3 C6 C10 -8.0(2) . . . . ?
C16 C5 C8 C9 -54.6(2) . . . . ?
N3 C5 C8 C9 128.16(14) . . . . ?
C16 C5 C8 C12 125.90(15) . . . . ?
N3 C5 C8 C12 -51.33(18) . . . . ?
C12 C8 C9 C26 1.2(2) . . . . ?
C5 C8 C9 C26 -178.27(12) . . . . ?
C14 C6 C10 C15 174.55(13) . . . . ?
N3 C6 C10 C15 -0.9(2) . . . . ?
C14 C6 C10 C19 -4.48(19) . . . . ?
N3 C6 C10 C19 -179.93(12) . . . . ?
C9 C8 C12 C23 -1.85(19) . . . . ?
C5 C8 C12 C23 177.65(12) . . . . ?
C24 C11 C13 C28 0.6(2) . . . . ?
C16 C11 C13 C28 179.56(12) . . . . ?
N3 C6 C14 C16 -0.13(15) . . . . ?
C10 C6 C14 C16 -176.51(12) . . . . ?
N3 C6 C14 C17 -178.77(11) . . . . ?
C10 C6 C14 C17 4.9(2) . . . . ?
C19 C10 C15 C30 -3.5(2) . . . . ?
C6 C10 C15 C30 177.46(13) . . . . ?
N3 C5 C16 C14 -0.30(14) . . . . ?
C8 C5 C16 C14 -177.80(13) . . . . ?
N3 C5 C16 C11 176.43(12) . . . . ?
C8 C5 C16 C11 -1.1(2) . . . . ?
C6 C14 C16 C5 0.27(15) . . . . ?
C17 C14 C16 C5 178.77(13) . . . . ?
C6 C14 C16 C11 -176.27(13) . . . . ?
C17 C14 C16 C11 2.2(2) . . . . ?
C13 C11 C16 C5 -52.72(19) . . . . ?
C24 C11 C16 C5 126.25(15) . . . . ?
C13 C11 C16 C14 123.25(15) . . . . ?
C24 C11 C16 C14 -57.8(2) . . . . ?
C19 N4 C17 O1 -179.15(12) . . . . ?
C25 N4 C17 O1 1.98(19) . . . . ?
C19 N4 C17 C14 2.10(19) . . . . ?
C25 N4 C17 C14 -176.77(12) . . . . ?
C6 C14 C17 O1 177.86(13) . . . . ?
C16 C14 C17 O1 -0.5(2) . . . . ?
C6 C14 C17 N4 -3.42(19) . . . . ?
C16 C14 C17 N4 178.24(13) . . . . ?
C17 N4 C19 C21 178.00(12) . . . . ?
C25 N4 C19 C21 -3.15(19) . . . . ?
C17 N4 C19 C10 -2.1(2) . . . . ?
C25 N4 C19 C10 176.71(12) . . . . ?
C15 C10 C19 N4 -176.05(12) . . . . ?
C6 C10 C19 N4 3.06(18) . . . . ?
C15 C10 C19 C21 3.81(19) . . . . ?
C6 C10 C19 C21 -177.08(12) . . . . ?
C28 C18 C20 C24 0.7(2) . . . . ?
C30 C7 C21 C19 -1.9(2) . . . . ?
N4 C19 C21 C7 178.67(12) . . . . ?
C10 C19 C21 C7 -1.2(2) . . . . ?
C8 C12 C23 C22 1.1(2) . . . . ?
C26 C22 C23 C12 0.4(2) . . . . ?
C18 C20 C24 C11 -0.9(2) . . . . ?
C13 C11 C24 C20 0.2(2) . . . . ?
C16 C11 C24 C20 -178.74(12) . . . . ?
C23 C22 C26 C9 -1.0(2) . . . . ?
C8 C9 C26 C22 0.2(2) . . . . ?
C6 N3 C27 O2 -54.90(18) . . . . ?
C5 N3 C27 O2 120.60(14) . . . . ?
C6 N3 C27 C29 121.52(14) . . . . ?
C5 N3 C27 C29 -62.97(17) . . . . ?
C20 C18 C28 C13 0.1(2) . . . . ?
C11 C13 C28 C18 -0.7(2) . . . . ?
C10 C15 C30 C7 0.5(2) . . . . ?
C21 C7 C30 C15 2.2(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NH-919
_database_code_depnum_ccdc_archive 'CCDC 2278042'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 N2 O2'
_chemical_formula_moiety         'C26 H22 N2 O2'
_chemical_formula_weight         394.47
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2867(14)
_cell_length_b                   7.6954(9)
_cell_length_c                   11.8213(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.725(7)
_cell_angle_gamma                90.0000
_cell_volume                     1014.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8689
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      68.11
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416.00
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.937

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10978
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_theta_max         68.160
_diffrn_reflns_theta_min         3.783
_diffrn_reflns_theta_full        68.160
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3580
_reflns_number_gt                1429
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2730
_refine_ls_wR_factor_gt          0.2204
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         3580
_refine_ls_number_parameters     275
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1587 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.7(9)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.2887(5) 0.6565(9) -0.2287(4) 0.0945(19) Uani 1 1 d . . .
O3 O 0.0317(5) 0.6650(9) 0.0526(4) 0.0902(18) Uani 1 1 d . . .
N5 N 0.1269(8) 0.4083(14) 0.0854(6) 0.084(3) Uani 1 1 d . . .
N6 N 0.3354(6) 0.3731(11) -0.1775(5) 0.080(2) Uani 1 1 d . . .
C2 C 0.0385(10) 0.5229(14) 0.0985(7) 0.083(3) Uani 1 1 d . . .
C7 C 0.2859(9) 0.5338(15) -0.1617(7) 0.087(3) Uani 1 1 d . . .
C8 C 0.2195(8) 0.5452(13) -0.0647(6) 0.086(3) Uani 1 1 d . . .
H8 H 0.1811 0.6513 -0.0510 0.103 Uiso 1 1 calc R . .
C9 C 0.2114(8) 0.4099(12) 0.0057(6) 0.077(3) Uani 1 1 d . . .
C10 C 0.2822(7) 0.2528(13) 0.0001(6) 0.074(2) Uani 1 1 d . . .
C11 C 0.2933(7) 0.1076(13) 0.0785(6) 0.075(2) Uani 1 1 d . . .
C12 C 0.3546(8) -0.0397(12) 0.0546(6) 0.079(2) Uani 1 1 d . . .
H12 H 0.3593 -0.1351 0.1060 0.094 Uiso 1 1 calc R . .
C13 C 0.4097(7) -0.0525(13) -0.0429(6) 0.078(2) Uani 1 1 d . . .
H13 H 0.4511 -0.1550 -0.0587 0.093 Uiso 1 1 calc R . .
C14 C 0.4021(7) 0.0903(12) -0.1167(7) 0.079(2) Uani 1 1 d . . .
H14 H 0.4424 0.0843 -0.1815 0.095 Uiso 1 1 calc R . .
C15 C 0.3393(7) 0.2391(11) -0.1001(6) 0.071(2) Uani 1 1 d . . .
C16 C 0.3863(8) 0.3516(14) -0.2848(5) 0.091(3) Uani 1 1 d . . .
H16A H 0.3431 0.2591 -0.3309 0.109 Uiso 1 1 calc R . .
H16B H 0.4713 0.3205 -0.2665 0.109 Uiso 1 1 calc R . .
H16C H 0.3783 0.4607 -0.3279 0.109 Uiso 1 1 calc R . .
C17 C 0.2519(8) 0.1151(12) 0.1941(6) 0.077(2) Uani 1 1 d . . .
C18 C 0.1682(9) -0.0029(13) 0.2141(7) 0.087(3) Uani 1 1 d . . .
H18 H 0.1301 -0.0624 0.1481 0.105 Uiso 1 1 calc R . .
C19 C 0.3126(8) 0.2405(11) 0.2779(6) 0.070(2) Uani 1 1 d . . .
C20 C 0.2491(8) 0.3437(13) 0.3479(6) 0.084(3) Uani 1 1 d . . .
H20 H 0.1648 0.3286 0.3423 0.101 Uiso 1 1 calc R . .
C21 C 0.3038(10) 0.4630(13) 0.4224(6) 0.089(3) Uani 1 1 d . . .
H21 H 0.2578 0.5282 0.4685 0.107 Uiso 1 1 calc R . .
C22 C 0.4280(11) 0.4911(13) 0.4322(6) 0.090(3) Uani 1 1 d . . .
H22 H 0.4672 0.5761 0.4829 0.108 Uiso 1 1 calc R . .
C23 C 0.4907(8) 0.3897(13) 0.3650(6) 0.086(3) Uani 1 1 d . . .
H23 H 0.5752 0.4022 0.3726 0.103 Uiso 1 1 calc R . .
C24 C 0.4341(9) 0.2696(12) 0.2862(6) 0.081(3) Uani 1 1 d . . .
H24 H 0.4795 0.2076 0.2381 0.097 Uiso 1 1 calc R . .
C25 C 0.1271(8) -0.0536(11) 0.3222(6) 0.072(2) Uani 1 1 d . . .
C26 C 0.2005(8) -0.0569(13) 0.4274(7) 0.083(2) Uani 1 1 d . . .
H26 H 0.2796 -0.0117 0.4337 0.100 Uiso 1 1 calc R . .
C27 C 0.1606(8) -0.1255(12) 0.5244(6) 0.080(2) Uani 1 1 d . . .
H27 H 0.2124 -0.1265 0.5957 0.096 Uiso 1 1 calc R . .
C28 C 0.0462(9) -0.1916(13) 0.5167(7) 0.090(3) Uani 1 1 d . . .
H28 H 0.0204 -0.2437 0.5817 0.108 Uiso 1 1 calc R . .
C29 C -0.0310(8) -0.1820(13) 0.4143(7) 0.088(3) Uani 1 1 d . . .
H29 H -0.1116 -0.2202 0.4096 0.106 Uiso 1 1 calc R . .
C30 C 0.0107(8) -0.1157(11) 0.3176(6) 0.074(2) Uani 1 1 d . . .
H30 H -0.0419 -0.1129 0.2467 0.089 Uiso 1 1 calc R . .
C32 C -0.0486(8) 0.4606(12) 0.1751(6) 0.085(3) Uani 1 1 d . . .
H32A H -0.0347 0.3370 0.1921 0.103 Uiso 1 1 calc R . .
H32B H -0.1308 0.4772 0.1362 0.103 Uiso 1 1 calc R . .
H32C H -0.0366 0.5272 0.2465 0.103 Uiso 1 1 calc R . .
H4 H 0.124(8) 0.314(12) 0.108(7) 0.08(4) Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXD97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
O1 C7 1.235(10) . ?
O3 C2 1.218(10) . ?
N5 C2 1.358(11) . ?
N5 C9 1.438(10) . ?
N5 H4 0.77(9) . ?
N6 C15 1.375(10) . ?
N6 C7 1.382(11) . ?
N6 C16 1.478(8) . ?
C2 C32 1.512(11) . ?
C7 C8 1.465(11) . ?
C8 C9 1.345(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.456(11) . ?
C10 C15 1.436(9) . ?
C10 C11 1.445(11) . ?
C11 C12 1.379(12) . ?
C11 C17 1.511(9) . ?
C12 C13 1.394(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.357(11) . ?
C17 C19 1.475(11) . ?
C18 C25 1.476(10) . ?
C18 H18 0.9500 . ?
C19 C24 1.378(10) . ?
C19 C20 1.417(10) . ?
C20 C21 1.355(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(10) . ?
C25 C30 1.391(10) . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C2 N5 C9 129.8(10) . . ?
C2 N5 H4 120(7) . . ?
C9 N5 H4 107(7) . . ?
C15 N6 C7 123.7(7) . . ?
C15 N6 C16 120.6(8) . . ?
C7 N6 C16 115.7(7) . . ?
O3 C2 N5 122.0(10) . . ?
O3 C2 C32 123.3(9) . . ?
N5 C2 C32 114.7(9) . . ?
O1 C7 N6 123.2(8) . . ?
O1 C7 C8 121.5(10) . . ?
N6 C7 C8 115.1(8) . . ?
C9 C8 C7 122.0(9) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 N5 121.8(9) . . ?
C8 C9 C10 121.7(7) . . ?
N5 C9 C10 116.4(8) . . ?
C15 C10 C11 117.8(8) . . ?
C15 C10 C9 114.6(7) . . ?
C11 C10 C9 127.5(7) . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 C17 116.8(8) . . ?
C10 C11 C17 122.8(8) . . ?
C11 C12 C13 121.9(8) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C15 C14 C13 123.3(7) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N6 C15 C14 119.6(7) . . ?
N6 C15 C10 121.4(8) . . ?
C14 C15 C10 118.9(8) . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 125.8(7) . . ?
C18 C17 C11 116.8(8) . . ?
C19 C17 C11 117.2(8) . . ?
C17 C18 C25 130.3(8) . . ?
C17 C18 H18 114.9 . . ?
C25 C18 H18 114.9 . . ?
C24 C19 C20 117.0(8) . . ?
C24 C19 C17 120.6(7) . . ?
C20 C19 C17 122.3(8) . . ?
C21 C20 C19 122.6(9) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 117.2(8) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C22 C23 C24 122.3(9) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C23 120.3(8) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 117.5(7) . . ?
C26 C25 C18 123.9(8) . . ?
C30 C25 C18 118.4(7) . . ?
C25 C26 C27 121.3(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 120.0(8) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.8(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.4(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 121.8(7) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C2 C32 H32A 109.5 . . ?
C2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C9 N5 C2 O3 -12.5(15) . . . . ?
C9 N5 C2 C32 168.2(8) . . . . ?
C15 N6 C7 O1 175.9(8) . . . . ?
C16 N6 C7 O1 -3.8(13) . . . . ?
C15 N6 C7 C8 -9.4(12) . . . . ?
C16 N6 C7 C8 170.9(7) . . . . ?
O1 C7 C8 C9 176.9(9) . . . . ?
N6 C7 C8 C9 2.2(13) . . . . ?
C7 C8 C9 N5 -166.8(8) . . . . ?
C7 C8 C9 C10 9.2(13) . . . . ?
C2 N5 C9 C8 6.3(13) . . . . ?
C2 N5 C9 C10 -169.8(9) . . . . ?
C8 C9 C10 C15 -13.0(11) . . . . ?
N5 C9 C10 C15 163.2(7) . . . . ?
C8 C9 C10 C11 171.9(8) . . . . ?
N5 C9 C10 C11 -11.9(12) . . . . ?
C15 C10 C11 C12 -1.6(11) . . . . ?
C9 C10 C11 C12 173.4(8) . . . . ?
C15 C10 C11 C17 171.6(7) . . . . ?
C9 C10 C11 C17 -13.4(12) . . . . ?
C10 C11 C12 C13 1.6(13) . . . . ?
C17 C11 C12 C13 -172.0(7) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C12 C13 C14 C15 -2.7(13) . . . . ?
C7 N6 C15 C14 -172.7(8) . . . . ?
C16 N6 C15 C14 6.9(11) . . . . ?
C7 N6 C15 C10 5.3(12) . . . . ?
C16 N6 C15 C10 -175.1(7) . . . . ?
C13 C14 C15 N6 -179.4(7) . . . . ?
C13 C14 C15 C10 2.6(13) . . . . ?
C11 C10 C15 N6 -178.4(7) . . . . ?
C9 C10 C15 N6 6.0(11) . . . . ?
C11 C10 C15 C14 -0.4(11) . . . . ?
C9 C10 C15 C14 -176.0(8) . . . . ?
C12 C11 C17 C18 -65.3(10) . . . . ?
C10 C11 C17 C18 121.3(9) . . . . ?
C12 C11 C17 C19 110.1(10) . . . . ?
C10 C11 C17 C19 -63.2(10) . . . . ?
C19 C17 C18 C25 -8.5(16) . . . . ?
C11 C17 C18 C25 166.4(8) . . . . ?
C18 C17 C19 C24 136.9(9) . . . . ?
C11 C17 C19 C24 -38.0(11) . . . . ?
C18 C17 C19 C20 -47.1(13) . . . . ?
C11 C17 C19 C20 138.0(8) . . . . ?
C24 C19 C20 C21 -1.7(11) . . . . ?
C17 C19 C20 C21 -177.9(8) . . . . ?
C19 C20 C21 C22 0.9(13) . . . . ?
C20 C21 C22 C23 -1.4(13) . . . . ?
C21 C22 C23 C24 3.0(12) . . . . ?
C20 C19 C24 C23 3.2(11) . . . . ?
C17 C19 C24 C23 179.4(7) . . . . ?
C22 C23 C24 C19 -4.0(12) . . . . ?
C17 C18 C25 C26 -33.4(15) . . . . ?
C17 C18 C25 C30 152.2(9) . . . . ?
C30 C25 C26 C27 2.1(14) . . . . ?
C18 C25 C26 C27 -172.3(8) . . . . ?
C25 C26 C27 C28 0.0(14) . . . . ?
C26 C27 C28 C29 -3.3(14) . . . . ?
C27 C28 C29 C30 4.3(14) . . . . ?
C26 C25 C30 C29 -1.1(13) . . . . ?
C18 C25 C30 C29 173.6(8) . . . . ?
C28 C29 C30 C25 -2.1(14) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NH-690-2
_database_code_depnum_ccdc_archive 'CCDC 2278041'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45 H27 Cl3 F12 N2 O2'
_chemical_formula_moiety         'C45 H27 Cl3 F12 N2 O2'
_chemical_formula_weight         962.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.1061(11)
_cell_length_b                   14.1090(14)
_cell_length_c                   14.8443(15)
_cell_angle_alpha                85.453(6)
_cell_angle_beta                 83.081(6)
_cell_angle_gamma                74.047(5)
_cell_volume                     2017.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13523
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      68.07
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972.00
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_T_max  0.863

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23137
_diffrn_reflns_av_unetI/netI     0.1702
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7190
_reflns_number_gt                2461
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 0.7 sigma(F²).
    The weighted     R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.1132
_refine_ls_wR_factor_ref         0.3232
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4507
_refine_ls_number_parameters     604
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0091Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3617(4) 0.3385(2) 0.4148(3) 0.1347(15) Uani 1 2 d . . .
Cl2 Cl 0.5202(3) 0.19193(19) 0.5357(2) 0.0982(11) Uani 1 2 d . . .
Cl3 Cl 0.6437(4) 0.2388(2) 0.3588(3) 0.1429(16) Uani 1 2 d . . .
F1 F 0.0242(10) -0.3430(6) 0.4086(6) 0.176(4) Uani 1 2 d . . .
F2 F 0.1353(6) 0.1306(5) 0.6193(4) 0.101(2) Uani 1 2 d . . .
F3 F 0.6084(6) -0.5111(4) -0.1419(5) 0.098(2) Uani 1 2 d . . .
F4 F 0.7903(7) -0.4621(4) -0.1409(5) 0.094(2) Uani 1 2 d . . .
F5 F -0.4630(7) 0.5889(5) 0.2738(5) 0.118(3) Uani 1 2 d . . .
F6 F -0.4264(8) 0.5020(4) 0.3984(6) 0.126(3) Uani 1 2 d . . .
F7 F 0.2224(11) -0.3611(6) 0.4397(6) 0.171(4) Uani 1 2 d . . .
F8 F 0.1390(8) -0.0137(5) 0.5828(4) 0.117(3) Uani 1 2 d . . .
F9 F 0.3272(6) 0.0239(4) 0.5891(4) 0.086(2) Uani 1 2 d . . .
F10 F -0.3259(7) 0.6154(4) 0.3571(4) 0.107(2) Uani 1 2 d . . .
F11 F 0.7097(7) -0.5296(4) -0.0205(4) 0.102(2) Uani 1 2 d . . .
F12 F 0.1835(9) -0.4476(5) 0.3470(5) 0.147(3) Uani 1 2 d . . .
O1 O -0.0701(7) 0.1344(4) 0.0724(5) 0.080(2) Uani 1 2 d . . .
O2 O 0.4948(7) -0.0175(4) -0.1522(5) 0.076(2) Uani 1 2 d . . .
N1 N 0.1448(9) 0.0302(5) 0.0844(5) 0.066(3) Uani 1 2 d . . .
N2 N 0.3255(8) 0.1280(5) -0.1545(6) 0.070(3) Uani 1 2 d . . .
C1 C -0.0318(12) 0.3288(6) 0.1880(7) 0.073(4) Uani 1 2 d . . .
C2 C 0.1766(10) 0.1833(6) -0.0141(7) 0.061(3) Uani 1 2 d . . .
C3 C 0.6715(14) -0.4664(7) -0.0909(8) 0.075(4) Uani 1 2 d . . .
C4 C 0.2294(10) 0.2022(6) -0.1056(7) 0.066(3) Uani 1 2 d . . .
C5 C 0.3206(12) -0.0853(6) 0.0138(7) 0.071(3) Uani 1 2 d . . .
C6 C 0.3080(10) 0.0086(6) -0.0338(7) 0.063(3) Uani 1 2 d . . .
C7 C 0.0711(11) 0.1347(6) 0.4319(7) 0.075(4) Uani 1 2 d . . .
C8 C -0.0005(12) 0.0644(7) 0.1141(8) 0.071(4) Uani 1 2 d . . .
C9 C 0.1556(9) -0.2262(7) 0.1431(7) 0.065(3) Uani 1 2 d . . .
C10 C -0.0069(11) 0.3821(7) 0.2576(7) 0.073(4) Uani 1 2 d . . .
C11 C 0.1697(11) -0.2836(7) 0.2985(8) 0.072(4) Uani 1 2 d . . .
C12 C 0.1498(16) -0.3573(8) 0.3720(9) 0.093(5) Uani 1 2 d . . .
C13 C 0.1809(11) 0.1612(6) 0.2833(7) 0.063(3) Uani 1 2 d . . .
C14 C 0.1048(10) 0.3754(7) -0.0934(8) 0.073(4) Uani 1 2 d . . .
C15 C -0.1643(11) 0.3498(6) 0.1633(7) 0.070(3) Uani 1 2 d . . .
C16 C 0.3870(12) 0.0362(7) -0.1151(8) 0.069(4) Uani 1 2 d . . .
C17 C 0.1857(9) 0.3003(6) -0.1455(7) 0.064(3) Uani 1 2 d . . .
C18 C 0.2131(10) -0.2029(7) 0.3163(7) 0.075(4) Uani 1 2 d . . .
C19 C 0.2000(10) -0.1431(7) 0.1616(8) 0.065(3) Uani 1 2 d . . .
C20 C 0.1052(10) 0.2639(6) 0.0401(7) 0.067(3) Uani 1 2 d . . .
C21 C 0.0862(10) 0.2547(6) 0.1409(7) 0.065(3) Uani 1 2 d . . .
C22 C 0.3835(10) 0.1534(7) -0.2453(7) 0.077(4) Uani 1 2 d . . .
C23 C 0.1395(10) -0.2950(6) 0.2130(8) 0.071(3) Uani 1 2 d . . .
C24 C 0.5186(11) -0.3008(7) -0.1270(7) 0.078(4) Uani 1 2 d . . .
C25 C 0.2064(10) 0.0789(6) 0.0124(7) 0.061(3) Uani 1 2 d . . .
C26 C 0.1991(12) 0.0595(8) 0.5638(9) 0.078(4) Uani 1 2 d . . .
C27 C 0.2207(11) -0.0719(6) 0.0873(8) 0.073(4) Uani 1 2 d . . .
C28 C -0.3664(14) 0.5422(9) 0.3275(9) 0.089(5) Uani 1 2 d . . .
C29 C 0.4822(10) -0.2503(6) 0.0532(7) 0.073(3) Uani 1 2 d . . .
C30 C 0.2282(10) -0.1323(7) 0.2488(7) 0.073(4) Uani 1 2 d . . .
C31 C -0.2743(10) 0.4202(7) 0.2073(8) 0.072(3) Uani 1 2 d . . .
C32 C 0.3201(11) 0.0836(6) 0.4077(8) 0.066(3) Uani 1 2 d . . .
C33 C 0.1991(13) 0.0939(6) 0.4640(8) 0.074(4) Uani 1 2 d . . .
C34 C 0.4342(10) -0.2092(6) -0.1013(8) 0.076(4) Uani 1 2 d . . .
C35 C 0.0705(11) 0.3576(7) -0.0021(8) 0.076(4) Uani 1 2 d . . .
C36 C 0.5622(10) -0.3430(6) 0.0275(8) 0.066(3) Uani 1 2 d . . .
C37 C 0.4138(11) -0.1827(6) -0.0110(7) 0.069(3) Uani 1 2 d . . .
C38 C 0.5827(10) -0.3681(6) -0.0609(8) 0.067(3) Uani 1 2 d . . .
C39 C 0.0626(12) 0.1658(7) 0.3429(7) 0.076(4) Uani 1 2 d . . .
C40 C 0.3128(11) 0.1181(6) 0.3178(7) 0.075(4) Uani 1 2 d . . .
C41 C -0.2503(13) 0.4692(7) 0.2764(8) 0.076(4) Uani 1 2 d . . .
C42 C 0.1838(10) 0.1904(6) 0.1866(7) 0.067(3) Uani 1 2 d . . .
C43 C -0.0594(11) 0.0167(7) 0.1939(8) 0.084(4) Uani 1 2 d . . .
C44 C -0.1177(13) 0.4515(7) 0.3018(8) 0.083(4) Uani 1 2 d . . .
C45 C 0.5212(12) 0.2879(7) 0.4533(8) 0.100(4) Uani 1 2 d . . .
H1 H -0.0111 0.14105 0.47202 0.0885 Uiso 1 2 calc R . .
H2 H 0.13518 -0.23452 0.08393 0.0773 Uiso 1 2 calc R . .
H3 H 0.08409 0.37074 0.27456 0.0868 Uiso 1 2 calc R . .
H4 H 0.07207 0.43971 -0.12028 0.0870 Uiso 1 2 calc R . .
H5 H -0.18067 0.31559 0.11496 0.0841 Uiso 1 2 calc R . .
H6 H 0.2148 0.31347 -0.2074 0.0773 Uiso 1 2 calc R . .
H7 H 0.23127 -0.19475 0.37614 0.0890 Uiso 1 2 calc R . .
H8 H 0.44265 0.19704 -0.24067 0.0893 Uiso 1 2 calc R . .
H9 H 0.30792 0.18714 -0.28166 0.0894 Uiso 1 2 calc R . .
H10 H 0.43848 0.09311 -0.27458 0.0894 Uiso 1 2 calc R . .
H11 H 0.10797 -0.35001 0.20163 0.0841 Uiso 1 2 calc R . .
H12 H 0.53127 -0.31816 -0.1886 0.0956 Uiso 1 2 calc R . .
H13 H 0.47278 -0.23294 0.11466 0.0880 Uiso 1 2 calc R . .
H14 H 0.25758 -0.07683 0.26167 0.0867 Uiso 1 2 calc R . .
H15 H -0.36443 0.4337 0.18833 0.0820 Uiso 1 2 calc R . .
H16 H 0.40672 0.05394 0.43049 0.0801 Uiso 1 2 calc R . .
H17 H 0.38918 -0.16431 -0.14635 0.0904 Uiso 1 2 calc R . .
H18 H 0.01909 0.41144 0.03325 0.0858 Uiso 1 2 calc R . .
H19 H 0.60269 -0.39007 0.07262 0.0817 Uiso 1 2 calc R . .
H20 H -0.02522 0.19122 0.32061 0.0895 Uiso 1 2 calc R . .
H21 H 0.3956 0.11226 0.27834 0.0879 Uiso 1 2 calc R . .
H22 H 0.26624 0.15918 0.15054 0.0808 Uiso 1 2 calc R . .
H23 H -0.13345 -0.00912 0.17736 0.0994 Uiso 1 2 calc R . .
H24 H -0.09665 0.06393 0.24157 0.0994 Uiso 1 2 calc R . .
H25 H 0.01418 -0.03793 0.21622 0.0994 Uiso 1 2 calc R . .
H26 H -0.10125 0.48762 0.34866 0.1025 Uiso 1 2 calc R . .
H27 H 0.55184 0.34046 0.47959 0.1167 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cl1 C45 1.721(12) yes .
Cl2 C45 1.752(11) yes .
Cl3 C45 1.802(11) yes .
F1 C12 1.288(18) yes .
F2 C26 1.323(13) yes .
F3 C3 1.339(16) yes .
F4 C3 1.346(15) yes .
F5 C28 1.331(15) yes .
F6 C28 1.318(15) yes .
F7 C12 1.303(19) yes .
F8 C26 1.331(15) yes .
F9 C26 1.341(13) yes .
F10 C28 1.333(16) yes .
F11 C3 1.340(12) yes .
F12 C12 1.297(13) yes .
O1 C8 1.217(12) yes .
O2 C16 1.237(12) yes .
N1 C8 1.439(14) yes .
N1 C25 1.399(13) yes .
N1 C27 1.434(10) yes .
N2 C4 1.399(11) yes .
N2 C16 1.390(11) yes .
N2 C22 1.462(12) yes .
C1 C10 1.409(16) yes .
C1 C15 1.379(16) yes .
C1 C21 1.494(12) yes .
C2 C4 1.431(14) yes .
C2 C20 1.420(13) yes .
C2 C25 1.452(12) yes .
C3 C38 1.498(13) yes .
C4 C17 1.435(12) yes .
C5 C6 1.432(13) yes .
C5 C27 1.382(15) yes .
C5 C37 1.482(12) yes .
C6 C16 1.453(15) yes .
C6 C25 1.374(12) yes .
C7 C33 1.388(16) yes .
C7 C39 1.363(15) yes .
C8 C43 1.461(15) yes .
C9 C19 1.421(15) yes .
C9 C23 1.389(14) yes .
C10 C44 1.402(14) yes .
C11 C12 1.482(16) yes .
C11 C18 1.381(16) yes .
C11 C23 1.373(17) yes .
C13 C39 1.389(15) yes .
C13 C40 1.442(15) yes .
C13 C42 1.460(14) yes .
C14 C17 1.375(13) yes .
C14 C35 1.379(16) yes .
C15 C31 1.403(12) yes .
C18 C30 1.382(15) yes .
C19 C27 1.467(14) yes .
C19 C30 1.387(16) yes .
C20 C21 1.486(15) yes .
C20 C35 1.388(13) yes .
C21 C42 1.353(13) yes .
C24 C34 1.392(12) yes .
C24 C38 1.397(14) yes .
C26 C33 1.521(17) yes .
C28 C41 1.503(15) yes .
C29 C36 1.392(11) yes .
C29 C37 1.395(13) yes .
C31 C41 1.361(17) yes .
C32 C33 1.375(16) yes .
C32 C40 1.387(15) yes .
C34 C37 1.397(16) yes .
C36 C38 1.363(16) yes .
C41 C44 1.387(19) yes .
C7 H1 0.950 no .
C9 H2 0.950 no .
C10 H3 0.950 no .
C14 H4 0.950 no .
C15 H5 0.950 no .
C17 H6 0.950 no .
C18 H7 0.950 no .
C22 H8 0.980 no .
C22 H9 0.980 no .
C22 H10 0.980 no .
C23 H11 0.950 no .
C24 H12 0.950 no .
C29 H13 0.950 no .
C30 H14 0.950 no .
C31 H15 0.950 no .
C32 H16 0.950 no .
C34 H17 0.950 no .
C35 H18 0.950 no .
C36 H19 0.950 no .
C39 H20 0.950 no .
C40 H21 0.950 no .
C42 H22 0.950 no .
C43 H23 0.980 no .
C43 H24 0.980 no .
C43 H25 0.980 no .
C44 H26 0.950 no .
C45 H27 1.000 no .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C8 N1 C25 121.2(7) yes . .
C8 N1 C27 123.4(9) yes . .
C25 N1 C27 108.3(7) yes . .
C4 N2 C16 122.7(8) yes . .
C4 N2 C22 118.7(7) yes . .
C16 N2 C22 117.5(7) yes . .
C10 C1 C15 118.4(9) yes . .
C10 C1 C21 119.5(10) yes . .
C15 C1 C21 122.1(10) yes . .
C4 C2 C20 119.3(8) yes . .
C4 C2 C25 113.2(8) yes . .
C20 C2 C25 127.5(9) yes . .
F3 C3 F4 105.4(9) yes . .
F3 C3 F11 106.2(9) yes . .
F3 C3 C38 113.0(10) yes . .
F4 C3 F11 105.4(9) yes . .
F4 C3 C38 113.9(9) yes . .
F11 C3 C38 112.2(9) yes . .
N2 C4 C2 121.1(8) yes . .
N2 C4 C17 120.3(9) yes . .
C2 C4 C17 118.5(8) yes . .
C6 C5 C27 107.4(8) yes . .
C6 C5 C37 128.7(9) yes . .
C27 C5 C37 123.8(8) yes . .
C5 C6 C16 130.3(8) yes . .
C5 C6 C25 109.1(9) yes . .
C16 C6 C25 120.5(8) yes . .
C33 C7 C39 120.5(10) yes . .
O1 C8 N1 118.2(9) yes . .
O1 C8 C43 121.9(10) yes . .
N1 C8 C43 119.8(8) yes . .
C19 C9 C23 119.5(10) yes . .
C1 C10 C44 119.3(11) yes . .
C12 C11 C18 120.7(11) yes . .
C12 C11 C23 118.8(11) yes . .
C18 C11 C23 120.5(10) yes . .
F1 C12 F7 104.8(11) yes . .
F1 C12 F12 104.2(12) yes . .
F1 C12 C11 114.2(10) yes . .
F7 C12 F12 104.1(10) yes . .
F7 C12 C11 113.9(13) yes . .
F12 C12 C11 114.5(11) yes . .
C39 C13 C40 117.6(9) yes . .
C39 C13 C42 125.7(10) yes . .
C40 C13 C42 116.6(9) yes . .
C17 C14 C35 120.3(8) yes . .
C1 C15 C31 121.7(10) yes . .
O2 C16 N2 120.6(9) yes . .
O2 C16 C6 125.1(8) yes . .
N2 C16 C6 114.1(8) yes . .
C4 C17 C14 119.8(9) yes . .
C11 C18 C30 121.1(11) yes . .
C9 C19 C27 119.5(10) yes . .
C9 C19 C30 119.6(9) yes . .
C27 C19 C30 120.8(10) yes . .
C2 C20 C21 122.6(8) yes . .
C2 C20 C35 118.2(9) yes . .
C21 C20 C35 118.5(8) yes . .
C1 C21 C20 117.2(8) yes . .
C1 C21 C42 122.2(9) yes . .
C20 C21 C42 120.0(8) yes . .
C9 C23 C11 119.9(10) yes . .
C34 C24 C38 119.3(10) yes . .
N1 C25 C2 129.9(8) yes . .
N1 C25 C6 107.5(7) yes . .
C2 C25 C6 122.6(9) yes . .
F2 C26 F8 107.3(9) yes . .
F2 C26 F9 105.9(10) yes . .
F2 C26 C33 113.1(8) yes . .
F8 C26 F9 105.3(8) yes . .
F8 C26 C33 112.0(11) yes . .
F9 C26 C33 112.7(9) yes . .
N1 C27 C5 107.3(8) yes . .
N1 C27 C19 124.0(9) yes . .
C5 C27 C19 128.4(8) yes . .
F5 C28 F6 108.4(11) yes . .
F5 C28 F10 103.2(9) yes . .
F5 C28 C41 111.4(11) yes . .
F6 C28 F10 107.2(11) yes . .
F6 C28 C41 113.4(9) yes . .
F10 C28 C41 112.7(11) yes . .
C36 C29 C37 120.1(10) yes . .
C18 C30 C19 119.3(10) yes . .
C15 C31 C41 119.5(10) yes . .
C33 C32 C40 118.6(10) yes . .
C7 C33 C26 117.0(10) yes . .
C7 C33 C32 121.4(10) yes . .
C26 C33 C32 121.6(10) yes . .
C24 C34 C37 121.3(9) yes . .
C14 C35 C20 122.8(9) yes . .
C29 C36 C38 121.4(9) yes . .
C5 C37 C29 122.3(9) yes . .
C5 C37 C34 119.5(8) yes . .
C29 C37 C34 118.2(8) yes . .
C3 C38 C24 117.9(10) yes . .
C3 C38 C36 122.5(9) yes . .
C24 C38 C36 119.6(8) yes . .
C7 C39 C13 121.1(10) yes . .
C13 C40 C32 120.8(10) yes . .
C28 C41 C31 121.0(12) yes . .
C28 C41 C44 118.6(11) yes . .
C31 C41 C44 120.4(9) yes . .
C13 C42 C21 129.5(9) yes . .
C10 C44 C41 120.6(11) yes . .
Cl1 C45 Cl2 112.6(7) yes . .
Cl1 C45 Cl3 108.8(6) yes . .
Cl2 C45 Cl3 108.1(5) yes . .
C33 C7 H1 119.854 no . .
C39 C7 H1 119.682 no . .
C19 C9 H2 120.801 no . .
C23 C9 H2 119.650 no . .
C1 C10 H3 120.191 no . .
C44 C10 H3 120.464 no . .
C17 C14 H4 120.005 no . .
C35 C14 H4 119.730 no . .
C1 C15 H5 118.559 no . .
C31 C15 H5 119.697 no . .
C4 C17 H6 119.831 no . .
C14 C17 H6 120.314 no . .
C11 C18 H7 119.871 no . .
C30 C18 H7 119.009 no . .
N2 C22 H8 109.569 no . .
N2 C22 H9 109.168 no . .
N2 C22 H10 109.662 no . .
H8 C22 H9 109.476 no . .
H8 C22 H10 109.477 no . .
H9 C22 H10 109.475 no . .
C9 C23 H11 120.206 no . .
C11 C23 H11 119.895 no . .
C34 C24 H12 120.545 no . .
C38 C24 H12 120.101 no . .
C36 C29 H13 120.206 no . .
C37 C29 H13 119.699 no . .
C18 C30 H14 120.602 no . .
C19 C30 H14 120.078 no . .
C15 C31 H15 119.913 no . .
C41 C31 H15 120.623 no . .
C33 C32 H16 120.289 no . .
C40 C32 H16 121.074 no . .
C24 C34 H17 118.960 no . .
C37 C34 H17 119.741 no . .
C14 C35 H18 118.662 no . .
C20 C35 H18 118.571 no . .
C29 C36 H19 119.259 no . .
C38 C36 H19 119.334 no . .
C7 C39 H20 120.181 no . .
C13 C39 H20 118.726 no . .
C13 C40 H21 119.646 no . .
C32 C40 H21 119.561 no . .
C13 C42 H22 115.151 no . .
C21 C42 H22 115.322 no . .
C8 C43 H23 109.952 no . .
C8 C43 H24 110.167 no . .
C8 C43 H25 108.291 no . .
H23 C43 H24 109.469 no . .
H23 C43 H25 109.466 no . .
H24 C43 H25 109.476 no . .
C10 C44 H26 119.529 no . .
C41 C44 H26 119.880 no . .
Cl1 C45 H27 109.308 no . .
Cl2 C45 H27 109.079 no . .
Cl3 C45 H27 108.828 no . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 N1 C25 C2 34.6(16) no . . . .
C8 N1 C25 C6 -145.5(9) no . . . .
C25 N1 C8 O1 3.3(15) no . . . .
C25 N1 C8 C43 -175.3(9) no . . . .
C8 N1 C27 C5 146.5(9) no . . . .
C8 N1 C27 C19 -39.0(16) no . . . .
C27 N1 C8 O1 -143.7(10) no . . . .
C27 N1 C8 C43 37.8(15) no . . . .
C25 N1 C27 C5 -4.1(12) no . . . .
C25 N1 C27 C19 170.4(9) no . . . .
C27 N1 C25 C2 -174.1(10) no . . . .
C27 N1 C25 C6 5.8(11) no . . . .
C4 N2 C16 O2 -161.3(10) no . . . .
C4 N2 C16 C6 23.5(15) no . . . .
C16 N2 C4 C2 -7.6(16) no . . . .
C16 N2 C4 C17 170.1(9) no . . . .
C22 N2 C4 C2 -175.6(8) no . . . .
C22 N2 C4 C17 2.1(14) no . . . .
C22 N2 C16 O2 6.8(16) no . . . .
C22 N2 C16 C6 -168.4(8) no . . . .
C10 C1 C15 C31 -2.0(14) no . . . .
C15 C1 C10 C44 2.5(14) no . . . .
C10 C1 C21 C20 -127.2(9) no . . . .
C10 C1 C21 C42 43.6(14) no . . . .
C21 C1 C10 C44 180.0(8) no . . . .
C15 C1 C21 C20 50.1(13) no . . . .
C15 C1 C21 C42 -139.0(10) no . . . .
C21 C1 C15 C31 -179.3(8) no . . . .
C4 C2 C20 C21 -160.2(9) no . . . .
C4 C2 C20 C35 9.9(15) no . . . .
C20 C2 C4 N2 165.7(9) no . . . .
C20 C2 C4 C17 -12.1(15) no . . . .
C4 C2 C25 N1 -161.6(10) no . . . .
C4 C2 C25 C6 18.5(14) no . . . .
C25 C2 C4 N2 -13.5(14) no . . . .
C25 C2 C4 C17 168.7(8) no . . . .
C20 C2 C25 N1 19.3(18) no . . . .
C20 C2 C25 C6 -160.6(10) no . . . .
C25 C2 C20 C21 18.9(17) no . . . .
C25 C2 C20 C35 -171.0(9) no . . . .
F3 C3 C38 C24 -50.3(13) no . . . .
F3 C3 C38 C36 129.2(10) no . . . .
F4 C3 C38 C24 69.9(13) no . . . .
F4 C3 C38 C36 -110.5(11) no . . . .
F11 C3 C38 C24 -170.4(9) no . . . .
F11 C3 C38 C36 9.2(16) no . . . .
N2 C4 C17 C14 -172.0(9) no . . . .
C2 C4 C17 C14 5.7(15) no . . . .
C6 C5 C27 N1 0.8(13) no . . . .
C6 C5 C27 C19 -173.4(10) no . . . .
C27 C5 C6 C16 179.8(10) no . . . .
C27 C5 C6 C25 2.8(13) no . . . .
C6 C5 C37 C29 138.8(11) no . . . .
C6 C5 C37 C34 -41.7(18) no . . . .
C37 C5 C6 C16 -4(2) no . . . .
C37 C5 C6 C25 178.7(11) no . . . .
C27 C5 C37 C29 -46.0(17) no . . . .
C27 C5 C37 C34 133.5(11) no . . . .
C37 C5 C27 N1 -175.3(10) no . . . .
C37 C5 C27 C19 11(2) no . . . .
C5 C6 C16 O2 -10(2) no . . . .
C5 C6 C16 N2 165.2(11) no . . . .
C5 C6 C25 N1 -5.4(12) no . . . .
C5 C6 C25 C2 174.6(9) no . . . .
C16 C6 C25 N1 177.3(9) no . . . .
C16 C6 C25 C2 -2.7(17) no . . . .
C25 C6 C16 O2 166.9(11) no . . . .
C25 C6 C16 N2 -18.2(16) no . . . .
C33 C7 C39 C13 -2.7(15) no . . . .
C39 C7 C33 C26 -178.9(8) no . . . .
C39 C7 C33 C32 0.1(15) no . . . .
C19 C9 C23 C11 -1.6(12) no . . . .
C23 C9 C19 C27 178.3(7) no . . . .
C23 C9 C19 C30 0.8(12) no . . . .
C1 C10 C44 C41 -1.1(14) no . . . .
C12 C11 C18 C30 -178.2(9) no . . . .
C18 C11 C12 F1 95.9(14) no . . . .
C18 C11 C12 F7 -24.5(14) no . . . .
C18 C11 C12 F12 -144.1(11) no . . . .
C12 C11 C23 C9 179.2(8) no . . . .
C23 C11 C12 F1 -81.8(12) no . . . .
C23 C11 C12 F7 157.8(9) no . . . .
C23 C11 C12 F12 38.2(16) no . . . .
C18 C11 C23 C9 1.5(13) no . . . .
C23 C11 C18 C30 -0.5(13) no . . . .
C39 C13 C40 C32 -0.7(13) no . . . .
C40 C13 C39 C7 3.0(14) no . . . .
C39 C13 C42 C21 24.6(17) no . . . .
C42 C13 C39 C7 178.6(8) no . . . .
C40 C13 C42 C21 -159.7(9) no . . . .
C42 C13 C40 C32 -176.7(8) no . . . .
C17 C14 C35 C20 -5.2(17) no . . . .
C35 C14 C17 C4 2.8(16) no . . . .
C1 C15 C31 C41 -0.0(14) no . . . .
C11 C18 C30 C19 -0.3(13) no . . . .
C9 C19 C27 N1 118.5(11) no . . . .
C9 C19 C27 C5 -68.1(15) no . . . .
C9 C19 C30 C18 0.2(12) no . . . .
C27 C19 C30 C18 -177.3(7) no . . . .
C30 C19 C27 N1 -63.9(14) no . . . .
C30 C19 C27 C5 109.4(12) no . . . .
C2 C20 C21 C1 -156.9(9) no . . . .
C2 C20 C21 C42 32.0(15) no . . . .
C2 C20 C35 C14 -1.3(16) no . . . .
C21 C20 C35 C14 169.2(9) no . . . .
C35 C20 C21 C1 33.0(14) no . . . .
C35 C20 C21 C42 -138.1(9) no . . . .
C1 C21 C42 C13 16.7(17) no . . . .
C20 C21 C42 C13 -172.6(9) no . . . .
C34 C24 C38 C3 179.3(9) no . . . .
C34 C24 C38 C36 -0.3(15) no . . . .
C38 C24 C34 C37 0.9(16) no . . . .
F2 C26 C33 C7 -58.1(14) no . . . .
F2 C26 C33 C32 123.0(9) no . . . .
F8 C26 C33 C7 63.3(10) no . . . .
F8 C26 C33 C32 -115.6(10) no . . . .
F9 C26 C33 C7 -178.1(8) no . . . .
F9 C26 C33 C32 2.9(14) no . . . .
F5 C28 C41 C31 -33.0(15) no . . . .
F5 C28 C41 C44 147.9(9) no . . . .
F6 C28 C41 C31 89.6(13) no . . . .
F6 C28 C41 C44 -89.6(13) no . . . .
F10 C28 C41 C31 -148.4(9) no . . . .
F10 C28 C41 C44 32.4(14) no . . . .
C36 C29 C37 C5 176.2(9) no . . . .
C36 C29 C37 C34 -3.2(15) no . . . .
C37 C29 C36 C38 4.0(15) no . . . .
C15 C31 C41 C28 -177.6(8) no . . . .
C15 C31 C41 C44 1.5(14) no . . . .
C33 C32 C40 C13 -1.9(14) no . . . .
C40 C32 C33 C7 2.2(14) no . . . .
C40 C32 C33 C26 -178.9(8) no . . . .
C24 C34 C37 C5 -178.6(9) no . . . .
C24 C34 C37 C29 0.9(16) no . . . .
C29 C36 C38 C3 178.3(9) no . . . .
C29 C36 C38 C24 -2.2(15) no . . . .
C28 C41 C44 C10 178.2(9) no . . . .
C31 C41 C44 C10 -0.9(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 C18 3.231(15) no . .
F1 C23 3.092(14) no . .
F2 C7 2.925(12) no . .
F2 C32 3.468(12) no . .
F3 C24 2.872(10) no . .
F3 C36 3.495(12) no . .
F4 C24 3.043(10) no . .
F4 C36 3.395(11) no . .
F5 C31 2.775(10) no . .
F5 C44 3.551(14) no . .
F6 C31 3.200(13) no . .
F6 C44 3.188(14) no . .
F7 C18 2.761(13) no . .
F7 C23 3.558(14) no . .
F8 C7 2.952(11) no . .
F8 C32 3.414(13) no . .
F9 C32 2.760(12) no . .
F10 C31 3.565(12) no . .
F10 C44 2.767(11) no . .
F11 C36 2.746(9) no . .
F12 C18 3.535(13) no . .
F12 C23 2.793(12) no . .
O1 C1 3.480(13) no . .
O1 C2 2.894(12) no . .
O1 C15 3.273(11) no . .
O1 C20 2.854(13) no . .
O1 C21 2.923(13) no . .
O1 C25 2.744(11) no . .
O1 C27 3.537(11) no . .
O1 C42 3.530(14) no . .
O2 C4 3.550(10) no . .
O2 C5 3.097(13) no . .
O2 C22 2.709(10) no . .
O2 C25 3.598(11) no . .
O2 C34 2.956(12) no . .
O2 C37 3.219(12) no . .
N1 C20 3.235(11) no . .
N1 C21 3.219(11) no . .
N1 C30 3.236(12) no . .
N1 C42 2.957(13) no . .
N2 C25 2.745(13) no . .
C1 C13 3.101(13) no . .
C1 C35 2.923(15) no . .
C1 C39 3.157(14) no . .
C1 C41 2.798(14) no . .
C2 C8 3.156(15) no . .
C2 C14 2.806(13) no . .
C2 C16 2.894(13) no . .
C2 C42 3.000(14) no . .
C4 C6 2.789(12) no . .
C4 C35 2.785(13) no . .
C5 C8 3.575(14) no . .
C5 C9 3.296(15) no . .
C5 C30 3.560(15) no . .
C6 C8 3.527(15) no . .
C6 C34 3.177(12) no . .
C7 C40 2.763(15) no . .
C8 C19 3.151(13) no . .
C8 C20 3.340(15) no . .
C8 C21 3.111(16) no . .
C8 C42 3.223(17) no . .
C9 C18 2.766(15) no . .
C9 C29 3.344(13) no . .
C9 C37 3.411(14) no . .
C9 C43 3.599(12) no . .
C10 C13 3.192(12) no . .
C10 C31 2.789(16) no . .
C10 C39 3.135(13) no . .
C10 C42 3.040(12) no . .
C11 C19 2.775(14) no . .
C13 C33 2.785(15) no . .
C15 C20 3.094(13) no . .
C15 C35 3.219(14) no . .
C15 C44 2.753(16) no . .
C16 C34 3.355(13) no . .
C16 C37 3.300(13) no . .
C17 C20 2.825(14) no . .
C17 C22 2.826(12) no . .
C19 C29 3.149(13) no . .
C19 C37 3.126(14) no . .
C19 C43 2.967(12) no . .
C21 C25 3.131(13) no . .
C21 C39 3.166(14) no . .
C23 C30 2.792(16) no . .
C24 C29 2.779(15) no . .
C25 C42 3.085(14) no . .
C27 C29 3.130(12) no . .
C27 C43 3.060(14) no . .
C30 C43 3.236(14) no . .
C32 C39 2.795(16) no . .
C34 C36 2.753(14) no . .
C37 C38 2.803(11) no . .
Cl1 F6 3.532(9) no . 1_655
Cl1 F10 3.455(7) no . 2_566
Cl1 F12 3.215(7) no . 1_565
Cl2 F9 3.453(7) no . .
Cl2 F9 3.566(6) no . 2_656
Cl2 F10 3.283(6) no . 2_566
Cl2 C22 3.438(10) no . 1_556
Cl3 F8 3.442(7) no . 2_656
Cl3 C31 3.479(11) no . 1_655
F1 F2 3.009(9) no . 2_556
F2 F1 3.009(9) no . 2_556
F2 C11 3.391(11) no . 2_556
F2 C18 3.423(11) no . 2_556
F2 C22 3.492(13) no . 1_556
F2 C43 3.471(12) no . 2_556
F3 F5 3.020(11) no . 2_555
F3 F12 3.479(10) no . 2_645
F3 C23 3.327(10) no . 2_645
F3 C31 3.492(12) no . 2_555
F3 C36 3.283(12) no . 2_645
F4 F12 3.361(10) no . 2_645
F4 C1 3.449(14) no . 2_655
F4 C10 3.035(13) no . 2_655
F4 C14 3.483(11) no . 1_645
F4 C21 3.483(12) no . 2_655
F4 C23 3.529(11) no . 2_645
F4 C35 3.319(14) no . 2_655
F5 F3 3.020(11) no . 2_555
F6 Cl1 3.532(9) no . 1_455
F6 F6 3.201(11) no . 2_466
F6 F7 3.550(12) no . 1_465
F6 F7 3.487(12) no . 2_556
F6 C45 3.235(13) no . 1_455
F7 F6 3.550(12) no . 1_645
F7 F6 3.487(12) no . 2_556
F8 Cl3 3.442(7) no . 2_656
F8 C7 3.104(15) no . 2_556
F8 C39 3.385(14) no . 2_556
F8 C43 3.316(13) no . 2_556
F9 Cl2 3.453(7) no . .
F9 Cl2 3.566(6) no . 2_656
F9 C22 3.364(12) no . 1_556
F9 C32 3.473(12) no . 2_656
F10 Cl1 3.455(7) no . 2_566
F10 Cl2 3.283(6) no . 2_566
F10 C17 3.542(11) no . 2_565
F10 C22 3.474(11) no . 2_565
F10 C45 3.386(12) no . 2_566
F11 C15 3.296(11) no . 1_645
F11 C31 3.413(13) no . 1_645
F11 C35 3.589(12) no . 1_645
F12 Cl1 3.215(7) no . 1_545
F12 F3 3.479(10) no . 2_645
F12 F4 3.361(10) no . 2_645
O1 C5 3.226(15) no . 2_555
O1 C9 3.472(12) no . 2_555
O1 C27 3.263(15) no . 2_555
O1 C34 3.520(12) no . 2_555
O1 C37 3.567(13) no . 2_555
O2 C5 3.563(15) no . 2_655
O2 C40 3.119(12) no . 2_655
O2 C42 3.493(11) no . 2_655
N2 C29 3.461(15) no . 2_655
C1 F4 3.449(14) no . 2_655
C4 C29 3.358(16) no . 2_655
C5 O1 3.226(15) no . 2_555
C5 O2 3.563(15) no . 2_655
C7 F8 3.104(15) no . 2_556
C9 O1 3.472(12) no . 2_555
C10 F4 3.035(13) no . 2_655
C11 F2 3.391(11) no . 2_556
C14 F4 3.483(11) no . 1_465
C14 C36 3.517(15) no . 2_655
C15 F11 3.296(11) no . 1_465
C17 F10 3.542(11) no . 2_565
C17 C23 3.571(15) no . 2_555
C17 C36 3.465(15) no . 2_655
C18 F2 3.423(11) no . 2_556
C21 F4 3.483(12) no . 2_655
C22 Cl2 3.438(10) no . 1_554
C22 F2 3.492(13) no . 1_554
C22 F9 3.364(12) no . 1_554
C22 F10 3.474(11) no . 2_565
C23 F3 3.327(10) no . 2_645
C23 F4 3.529(11) no . 2_645
C23 C17 3.571(15) no . 2_555
C27 O1 3.263(15) no . 2_555
C29 N2 3.461(15) no . 2_655
C29 C4 3.358(16) no . 2_655
C31 Cl3 3.479(11) no . 1_455
C31 F3 3.492(12) no . 2_555
C31 F11 3.413(13) no . 1_465
C32 F9 3.473(12) no . 2_656
C34 O1 3.520(12) no . 2_555
C35 F4 3.319(14) no . 2_655
C35 F11 3.589(12) no . 1_465
C36 F3 3.283(12) no . 2_645
C36 C14 3.517(15) no . 2_655
C36 C17 3.465(15) no . 2_655
C37 O1 3.567(13) no . 2_555
C39 F8 3.385(14) no . 2_556
C40 O2 3.119(12) no . 2_655
C42 O2 3.493(11) no . 2_655
C43 F2 3.471(12) no . 2_556
C43 F8 3.316(13) no . 2_556
C45 F6 3.235(13) no . 1_655
C45 F10 3.386(12) no . 2_566
F1 H7 3.3150 no . .
F1 H11 3.0891 no . .
F2 H1 2.7570 no . .
F3 H12 2.6768 no . .
F4 H12 2.9623 no . .
F4 H19 3.5599 no . .
F5 H15 2.5169 no . .
F6 H15 3.2746 no . .
F6 H26 3.2337 no . .
F7 H7 2.4798 no . .
F8 H1 2.8254 no . .
F8 H16 3.5979 no . .
F9 H16 2.4375 no . .
F10 H26 2.4772 no . .
F11 H19 2.4200 no . .
F12 H11 2.5458 no . .
O1 H5 2.5880 no . .
O1 H23 2.6285 no . .
O1 H24 2.6371 no . .
O1 H25 3.1100 no . .
O2 H8 3.1342 no . .
O2 H9 3.5484 no . .
O2 H10 2.3172 no . .
O2 H17 2.5693 no . .
N1 H14 3.1067 no . .
N1 H22 2.7537 no . .
N1 H23 3.1500 no . .
N1 H24 3.1292 no . .
N1 H25 2.5048 no . .
N2 H6 2.6442 no . .
C1 H15 3.2797 no . .
C1 H18 2.5544 no . .
C1 H20 2.6454 no . .
C1 H22 3.3093 no . .
C1 H26 3.2831 no . .
C2 H6 3.3231 no . .
C2 H18 3.2656 no . .
C2 H22 2.6725 no . .
C3 H12 2.6219 no . .
C3 H19 2.6700 no . .
C4 H4 3.2931 no . .
C4 H8 2.7500 no . .
C4 H9 2.6454 no . .
C4 H10 3.2665 no . .
C5 H2 3.2215 no . .
C5 H13 2.6918 no . .
C5 H17 2.6402 no . .
C6 H17 2.9374 no . .
C6 H22 3.5121 no . .
C7 H16 3.2655 no . .
C8 H5 3.5112 no . .
C8 H22 3.4337 no . .
C9 H13 3.1580 no . .
C9 H14 3.2886 no . .
C9 H25 2.8757 no . .
C10 H5 3.2506 no . .
C10 H18 3.3116 no . .
C10 H20 2.8268 no . .
C11 H2 3.2456 no . .
C11 H14 3.2636 no . .
C11 H25 3.5738 no . .
C12 H7 2.6483 no . .
C12 H11 2.6042 no . .
C13 H1 3.2504 no . .
C13 H3 2.8446 no . .
C13 H14 3.2657 no . .
C13 H16 3.3247 no . .
C13 H24 3.5785 no . .
C15 H3 3.2561 no . .
C15 H18 2.7700 no . .
C15 H20 3.2671 no . .
C16 H8 2.9527 no . .
C16 H9 3.1611 no . .
C16 H10 2.4801 no . .
C16 H17 2.8965 no . .
C17 H8 2.8678 no . .
C17 H9 2.6433 no . .
C17 H18 3.2352 no . .
C18 H11 3.2468 no . .
C18 H25 3.0442 no . .
C19 H7 3.2439 no . .
C19 H11 3.2902 no . .
C19 H13 2.7294 no . .
C19 H23 3.3705 no . .
C19 H25 2.1626 no . .
C20 H4 3.2752 no . .
C20 H5 2.8832 no . .
C20 H22 2.5414 no . .
C21 H3 2.6653 no . .
C21 H5 2.6614 no . .
C21 H18 2.6033 no . .
C21 H20 2.9396 no . .
C22 H6 2.4861 no . .
C23 H7 3.2454 no . .
C23 H25 3.4994 no . .
C24 H19 3.2425 no . .
C25 H22 2.6262 no . .
C26 H1 2.6075 no . .
C26 H16 2.6936 no . .
C27 H2 2.6704 no . .
C27 H13 2.9564 no . .
C27 H14 2.6524 no . .
C27 H23 3.5598 no . .
C27 H25 2.6232 no . .
C28 H15 2.6617 no . .
C28 H26 2.6272 no . .
C29 H2 3.4287 no . .
C29 H17 3.2564 no . .
C30 H2 3.2881 no . .
C30 H13 3.0697 no . .
C30 H25 2.2918 no . .
C31 H26 3.2379 no . .
C32 H1 3.2610 no . .
C32 H14 3.4810 no . .
C33 H20 3.2472 no . .
C33 H21 3.2343 no . .
C34 H13 3.2561 no . .
C35 H5 3.0678 no . .
C35 H6 3.2459 no . .
C36 H12 3.2426 no . .
C37 H2 3.2344 no . .
C37 H12 3.2881 no . .
C37 H19 3.2659 no . .
C38 H13 3.2542 no . .
C38 H17 3.2609 no . .
C39 H3 3.0442 no . .
C39 H21 3.2796 no . .
C39 H22 3.3043 no . .
C39 H24 3.0187 no . .
C40 H14 3.1449 no . .
C40 H20 3.2816 no . .
C40 H22 2.5742 no . .
C41 H3 3.2792 no . .
C41 H5 3.2420 no . .
C42 H3 2.8278 no . .
C42 H20 2.7197 no . .
C42 H21 2.6108 no . .
C43 H14 3.3553 no . .
C43 H20 3.3291 no . .
C44 H15 3.2463 no . .
C44 H20 3.5290 no . .
H1 H20 2.3114 no . .
H2 H11 2.3372 no . .
H2 H13 3.5025 no . .
H2 H25 3.3861 no . .
H3 H20 3.0306 no . .
H3 H22 3.5668 no . .
H3 H26 2.3518 no . .
H4 H6 2.3300 no . .
H4 H18 2.3063 no . .
H5 H15 2.3476 no . .
H5 H18 2.8331 no . .
H6 H8 2.4536 no . .
H6 H9 2.1017 no . .
H6 H10 3.4432 no . .
H7 H14 2.3264 no . .
H12 H17 2.3351 no . .
H13 H14 3.3659 no . .
H13 H19 2.3345 no . .
H14 H21 3.3701 no . .
H14 H25 2.5310 no . .
H16 H21 2.3466 no . .
H20 H22 3.5932 no . .
H20 H24 2.5247 no . .
H20 H25 3.5987 no . .
H21 H22 2.3810 no . .
Cl1 H12 3.4110 no . 2_655
Cl2 H7 2.9788 no . 2_656
Cl2 H8 3.3190 no . 1_556
Cl2 H9 3.2566 no . 1_556
Cl2 H10 3.1631 no . 1_556
Cl2 H16 3.1129 no . .
Cl2 H16 3.3520 no . 2_656
Cl3 H12 3.2094 no . 2_655
Cl3 H15 3.5769 no . 1_655
Cl3 H17 3.4821 no . 2_655
Cl3 H20 3.2150 no . 1_655
Cl3 H24 3.4669 no . 1_655
F1 H1 3.4368 no . 2_556
F1 H26 3.2227 no . 1_545
F2 H7 3.5575 no . 2_556
F2 H9 2.7216 no . 1_556
F2 H10 3.5052 no . 1_556
F2 H23 3.3514 no . 2_556
F2 H24 3.3835 no . 2_556
F2 H25 3.1055 no . 2_556
F3 H11 3.0692 no . 2_645
F3 H15 2.5605 no . 2_555
F3 H19 2.9032 no . 2_645
F4 H3 2.6650 no . 2_655
F4 H4 2.8455 no . 1_645
F4 H11 2.7484 no . 2_645
F4 H18 2.9079 no . 2_655
F5 H6 3.2012 no . 2_565
F5 H8 3.0799 no . 2_565
F5 H13 3.2942 no . 1_465
F5 H19 2.9896 no . 1_465
F6 H27 2.5442 no . 1_455
F6 H27 2.8914 no . 2_566
F7 H1 3.4983 no . 2_556
F7 H27 2.7932 no . 2_656
F8 H1 2.7063 no . 2_556
F8 H20 3.2045 no . 2_556
F8 H23 3.5926 no . 2_556
F8 H24 2.6624 no . 2_556
F8 H25 3.2312 no . 2_556
F9 H9 3.0634 no . 1_556
F9 H10 2.7887 no . 1_556
F9 H16 2.6002 no . 2_656
F10 H6 2.6214 no . 2_565
F10 H8 3.0714 no . 2_565
F10 H9 2.9637 no . 2_565
F10 H27 3.0987 no . 2_566
F11 H2 3.4196 no . 2_645
F11 H5 2.9240 no . 1_645
F11 H11 3.3646 no . 2_645
F11 H15 3.1364 no . 1_645
F11 H18 3.1887 no . 1_645
F11 H18 3.5583 no . 2_655
F12 H3 3.2940 no . 1_545
F12 H26 3.2470 no . 1_545
O1 H2 2.6740 no . 2_555
O1 H17 3.2018 no . 2_555
O2 H14 3.3441 no . 2_655
O2 H21 2.3671 no . 2_655
O2 H22 2.6801 no . 2_655
N2 H13 2.9645 no . 2_655
N2 H23 2.9550 no . 2_555
C1 H4 3.2702 no . 2_565
C2 H2 3.3078 no . 2_555
C3 H11 3.3162 no . 2_645
C3 H15 3.4826 no . 2_555
C4 H2 3.5642 no . 2_555
C4 H13 3.1422 no . 2_655
C4 H23 3.4143 no . 2_555
C5 H23 3.5652 no . 2_555
C6 H23 2.9234 no . 2_555
C10 H4 3.0847 no . 2_565
C14 H2 3.5172 no . 2_555
C14 H11 2.9458 no . 2_555
C14 H18 3.0822 no . 2_565
C14 H19 3.0734 no . 2_655
C15 H4 3.3421 no . 2_565
C16 H13 3.4468 no . 2_655
C16 H21 3.4752 no . 2_655
C16 H23 2.9549 no . 2_555
C17 H11 3.0585 no . 2_555
C17 H13 3.3960 no . 2_655
C17 H19 3.0998 no . 2_655
C18 H1 3.5649 no . 2_556
C18 H8 3.5464 no . 2_655
C20 H2 3.3490 no . 2_555
C22 H13 3.0086 no . 2_655
C22 H14 3.4722 no . 2_655
C24 H5 3.4609 no . 2_555
C24 H15 2.9983 no . 2_555
C24 H21 3.5677 no . 2_655
C24 H22 3.3073 no . 2_655
C25 H23 3.2844 no . 2_555
C26 H9 3.4742 no . 1_556
C26 H24 3.4534 no . 2_556
C28 H6 3.1867 no . 2_565
C28 H27 3.4941 no . 2_566
C29 H8 3.1684 no . 2_655
C30 H8 3.1881 no . 2_655
C31 H4 3.3063 no . 2_565
C31 H12 3.3444 no . 2_555
C31 H19 3.2599 no . 1_465
C32 H10 3.5142 no . 2_655
C34 H5 3.3387 no . 2_555
C34 H21 3.3717 no . 2_655
C34 H22 3.2797 no . 2_655
C35 H2 3.4260 no . 2_555
C35 H4 3.3884 no . 2_565
C35 H18 3.1454 no . 2_565
C35 H19 3.4843 no . 2_655
C38 H15 3.4216 no . 2_555
C40 H10 3.3778 no . 2_655
C41 H4 3.1718 no . 2_565
C41 H6 3.2558 no . 2_565
C43 H17 3.5302 no . 2_555
C44 H4 3.0429 no . 2_565
C44 H6 3.4241 no . 2_565
H1 F1 3.4368 no . 2_556
H1 F7 3.4983 no . 2_556
H1 F8 2.7063 no . 2_556
H1 C18 3.5649 no . 2_556
H1 H7 2.9565 no . 2_556
H2 F11 3.4196 no . 2_645
H2 O1 2.6740 no . 2_555
H2 C2 3.3078 no . 2_555
H2 C4 3.5642 no . 2_555
H2 C14 3.5172 no . 2_555
H2 C20 3.3490 no . 2_555
H2 C35 3.4260 no . 2_555
H2 H5 3.1868 no . 2_555
H3 F4 2.6650 no . 2_655
H3 F12 3.2940 no . 1_565
H3 H4 3.5309 no . 2_565
H4 F4 2.8455 no . 1_465
H4 C1 3.2702 no . 2_565
H4 C10 3.0847 no . 2_565
H4 C15 3.3421 no . 2_565
H4 C31 3.3063 no . 2_565
H4 C35 3.3884 no . 2_565
H4 C41 3.1718 no . 2_565
H4 C44 3.0429 no . 2_565
H4 H3 3.5309 no . 2_565
H4 H11 2.8997 no . 2_555
H4 H18 2.4512 no . 2_565
H4 H19 3.3183 no . 2_655
H4 H26 3.4649 no . 2_565
H5 F11 2.9240 no . 1_465
H5 C24 3.4609 no . 2_555
H5 C34 3.3387 no . 2_555
H5 H2 3.1868 no . 2_555
H5 H12 3.5711 no . 2_555
H5 H17 3.3602 no . 2_555
H6 F5 3.2012 no . 2_565
H6 F10 2.6214 no . 2_565
H6 C28 3.1867 no . 2_565
H6 C41 3.2558 no . 2_565
H6 C44 3.4241 no . 2_565
H6 H11 3.1510 no . 2_555
H6 H13 3.4615 no . 2_655
H6 H19 3.3016 no . 2_655
H6 H26 3.3862 no . 2_565
H7 Cl2 2.9788 no . 2_656
H7 F2 3.5575 no . 2_556
H7 H1 2.9565 no . 2_556
H7 H27 3.4019 no . 2_656
H8 Cl2 3.3190 no . 1_554
H8 F5 3.0799 no . 2_565
H8 F10 3.0714 no . 2_565
H8 C18 3.5464 no . 2_655
H8 C29 3.1684 no . 2_655
H8 C30 3.1881 no . 2_655
H8 H13 2.2933 no . 2_655
H8 H14 3.0304 no . 2_655
H9 Cl2 3.2566 no . 1_554
H9 F2 2.7216 no . 1_554
H9 F9 3.0634 no . 1_554
H9 F10 2.9637 no . 2_565
H9 C26 3.4742 no . 1_554
H10 Cl2 3.1631 no . 1_554
H10 F2 3.5052 no . 1_554
H10 F9 2.7887 no . 1_554
H10 C32 3.5142 no . 2_655
H10 C40 3.3778 no . 2_655
H10 H13 3.5440 no . 2_655
H10 H14 3.0449 no . 2_655
H10 H16 3.1958 no . 2_655
H10 H21 2.9228 no . 2_655
H11 F3 3.0692 no . 2_645
H11 F4 2.7484 no . 2_645
H11 F11 3.3646 no . 2_645
H11 C3 3.3162 no . 2_645
H11 C14 2.9458 no . 2_555
H11 C17 3.0585 no . 2_555
H11 H4 2.8997 no . 2_555
H11 H6 3.1510 no . 2_555
H12 Cl1 3.4110 no . 2_655
H12 Cl3 3.2094 no . 2_655
H12 C31 3.3444 no . 2_555
H12 H5 3.5711 no . 2_555
H12 H15 2.6474 no . 2_555
H12 H21 3.3301 no . 2_655
H12 H22 3.5413 no . 2_655
H13 F5 3.2942 no . 1_645
H13 N2 2.9645 no . 2_655
H13 C4 3.1422 no . 2_655
H13 C16 3.4468 no . 2_655
H13 C17 3.3960 no . 2_655
H13 C22 3.0086 no . 2_655
H13 H6 3.4615 no . 2_655
H13 H8 2.2933 no . 2_655
H13 H10 3.5440 no . 2_655
H14 O2 3.3441 no . 2_655
H14 C22 3.4722 no . 2_655
H14 H8 3.0304 no . 2_655
H14 H10 3.0449 no . 2_655
H15 Cl3 3.5769 no . 1_455
H15 F3 2.5605 no . 2_555
H15 F11 3.1364 no . 1_465
H15 C3 3.4826 no . 2_555
H15 C24 2.9983 no . 2_555
H15 C38 3.4216 no . 2_555
H15 H12 2.6474 no . 2_555
H15 H19 2.8721 no . 1_465
H16 Cl2 3.1129 no . .
H16 Cl2 3.3520 no . 2_656
H16 F9 2.6002 no . 2_656
H16 H10 3.1958 no . 2_655
H16 H16 2.9987 no . 2_656
H17 Cl3 3.4821 no . 2_655
H17 O1 3.2018 no . 2_555
H17 C43 3.5302 no . 2_555
H17 H5 3.3602 no . 2_555
H17 H21 2.9550 no . 2_655
H17 H22 3.4959 no . 2_655
H17 H23 3.0839 no . 2_555
H17 H24 3.3364 no . 2_555
H18 F4 2.9079 no . 2_655
H18 F11 3.1887 no . 1_465
H18 F11 3.5583 no . 2_655
H18 C14 3.0822 no . 2_565
H18 C35 3.1454 no . 2_565
H18 H4 2.4512 no . 2_565
H18 H18 2.5571 no . 2_565
H19 F3 2.9032 no . 2_645
H19 F5 2.9896 no . 1_645
H19 C14 3.0734 no . 2_655
H19 C17 3.0998 no . 2_655
H19 C31 3.2599 no . 1_645
H19 C35 3.4843 no . 2_655
H19 H4 3.3183 no . 2_655
H19 H6 3.3016 no . 2_655
H19 H15 2.8721 no . 1_645
H20 Cl3 3.2150 no . 1_455
H20 F8 3.2045 no . 2_556
H21 O2 2.3671 no . 2_655
H21 C16 3.4752 no . 2_655
H21 C24 3.5677 no . 2_655
H21 C34 3.3717 no . 2_655
H21 H10 2.9228 no . 2_655
H21 H12 3.3301 no . 2_655
H21 H17 2.9550 no . 2_655
H22 O2 2.6801 no . 2_655
H22 C24 3.3073 no . 2_655
H22 C34 3.2797 no . 2_655
H22 H12 3.5413 no . 2_655
H22 H17 3.4959 no . 2_655
H23 F2 3.3514 no . 2_556
H23 F8 3.5926 no . 2_556
H23 N2 2.9550 no . 2_555
H23 C4 3.4143 no . 2_555
H23 C5 3.5652 no . 2_555
H23 C6 2.9234 no . 2_555
H23 C16 2.9549 no . 2_555
H23 C25 3.2844 no . 2_555
H23 H17 3.0839 no . 2_555
H24 Cl3 3.4669 no . 1_455
H24 F2 3.3835 no . 2_556
H24 F8 2.6624 no . 2_556
H24 C26 3.4534 no . 2_556
H24 H17 3.3364 no . 2_555
H25 F2 3.1055 no . 2_556
H25 F8 3.2312 no . 2_556
H26 F1 3.2227 no . 1_565
H26 F12 3.2470 no . 1_565
H26 H4 3.4649 no . 2_565
H26 H6 3.3862 no . 2_565
H27 F6 2.5442 no . 1_655
H27 F6 2.8914 no . 2_566
H27 F7 2.7932 no . 2_656
H27 F10 3.0987 no . 2_566
H27 C28 3.4941 no . 2_566
H27 H7 3.4019 no . 2_656

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_20230413Dyasui
_database_code_depnum_ccdc_archive 'CCDC 2278043'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H22 N2 O2'
_chemical_formula_moiety         'C27 H22 N2 O2'
_chemical_formula_weight         406.48
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.0396(15)
_cell_length_b                   21.882(4)
_cell_length_c                   10.4133(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.221(4)
_cell_angle_gamma                90.0000
_cell_volume                     2043.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6146
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            17132
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.190
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4658
_reflns_number_gt                2864
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1122
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4658
_refine_ls_number_parameters     281
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0379P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0041(7)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.70634(14) 0.04319(6) 0.66711(12) 0.0286(3) Uani 1 1 d . . .
O2 O 0.62400(15) 0.10121(7) 1.09139(12) 0.0368(4) Uani 1 1 d . . .
N3 N 0.52341(15) 0.11501(6) 0.62960(13) 0.0198(3) Uani 1 1 d . . .
N4 N 0.39870(16) 0.06953(6) 0.99107(13) 0.0217(3) Uani 1 1 d . . .
C5 C 0.40923(19) 0.14003(8) 0.53421(15) 0.0190(4) Uani 1 1 d . . .
C6 C 0.22781(19) 0.08667(7) 0.64980(15) 0.0181(4) Uani 1 1 d . . .
C7 C 0.1515(2) 0.04215(8) 0.88602(17) 0.0233(4) Uani 1 1 d . . .
H7 H 0.1245 0.0279 0.9639 0.028 Uiso 1 1 calc R . .
C8 C 0.05021(19) 0.04084(8) 0.77503(17) 0.0227(4) Uani 1 1 d . . .
H8 H -0.0440 0.0243 0.7786 0.027 Uiso 1 1 calc R . .
C9 C 0.29433(19) 0.06503(7) 0.88044(16) 0.0195(4) Uani 1 1 d . . .
C10 C 0.33427(19) 0.08516(7) 0.76178(16) 0.0180(4) Uani 1 1 d . . .
C11 C 0.26683(19) 0.12254(7) 0.53927(15) 0.0189(4) Uani 1 1 d . . .
C12 C 0.08597(19) 0.06362(7) 0.65824(16) 0.0209(4) Uani 1 1 d . . .
H12 H 0.0148 0.0635 0.5855 0.025 Uiso 1 1 calc R . .
C13 C 0.48333(19) 0.10613(7) 0.75654(16) 0.0192(4) Uani 1 1 d . . .
C14 C 0.5386(2) 0.09578(8) 0.99016(17) 0.0245(4) Uani 1 1 d . . .
C15 C 0.4110(2) 0.19235(8) 0.31791(17) 0.0260(4) Uani 1 1 d . . .
H15 H 0.3440 0.1636 0.2790 0.031 Uiso 1 1 calc R . .
C16 C 0.14081(18) 0.14489(8) 0.44347(15) 0.0194(4) Uani 1 1 d . . .
C17 C 0.7344(2) 0.14034(9) 0.86728(17) 0.0276(4) Uani 1 1 d . . .
H17A H 0.7531 0.1686 0.9380 0.033 Uiso 1 1 calc R . .
H17B H 0.7419 0.1613 0.7873 0.033 Uiso 1 1 calc R . .
H17C H 0.8064 0.1079 0.8781 0.033 Uiso 1 1 calc R . .
C18 C 0.63111(19) 0.07518(8) 0.58874(17) 0.0227(4) Uani 1 1 d . . .
C19 C 0.0874(2) 0.20417(8) 0.44745(16) 0.0230(4) Uani 1 1 d . . .
H19 H 0.1318 0.2314 0.5092 0.028 Uiso 1 1 calc R . .
C20 C 0.6078(2) 0.27921(9) 0.43187(19) 0.0311(5) Uani 1 1 d . . .
H20 H 0.6728 0.3087 0.4706 0.037 Uiso 1 1 calc R . .
C21 C 0.58146(19) 0.11431(8) 0.86470(16) 0.0214(4) Uani 1 1 d . . .
C22 C 0.5608(2) 0.23217(8) 0.50568(18) 0.0263(4) Uani 1 1 d . . .
H22 H 0.5961 0.2298 0.5933 0.032 Uiso 1 1 calc R . .
C23 C 0.0728(2) 0.10480(8) 0.35021(16) 0.0237(4) Uani 1 1 d . . .
H23 H 0.1082 0.0650 0.3463 0.028 Uiso 1 1 calc R . .
C24 C 0.4606(2) 0.23884(9) 0.24443(19) 0.0308(5) Uani 1 1 d . . .
H24 H 0.4280 0.2408 0.1562 0.037 Uiso 1 1 calc R . .
C25 C -0.0473(2) 0.12361(9) 0.26316(17) 0.0281(4) Uani 1 1 d . . .
H25 H -0.0922 0.0965 0.2014 0.034 Uiso 1 1 calc R . .
C26 C -0.0326(2) 0.22316(9) 0.35939(17) 0.0281(4) Uani 1 1 d . . .
H26 H -0.0672 0.2631 0.3620 0.034 Uiso 1 1 calc R . .
C27 C 0.46068(19) 0.18812(8) 0.44985(16) 0.0200(4) Uani 1 1 d . . .
C28 C 0.3586(2) 0.04716(9) 1.11502(17) 0.0316(5) Uani 1 1 d . . .
H28A H 0.4457 0.0469 1.1782 0.038 Uiso 1 1 calc R . .
H28B H 0.3195 0.0065 1.1041 0.038 Uiso 1 1 calc R . .
H28C H 0.2846 0.0735 1.1438 0.038 Uiso 1 1 calc R . .
C29 C -0.1003(2) 0.18277(9) 0.26813(17) 0.0297(5) Uani 1 1 d . . .
H29 H -0.1813 0.1954 0.2102 0.036 Uiso 1 1 calc R . .
C30 C 0.6471(2) 0.07337(10) 0.44774(17) 0.0360(5) Uani 1 1 d . . .
H30A H 0.7240 0.0449 0.4332 0.043 Uiso 1 1 calc R . .
H30B H 0.6731 0.1133 0.4196 0.043 Uiso 1 1 calc R . .
H30C H 0.5545 0.0608 0.3998 0.043 Uiso 1 1 calc R . .
C31 C 0.5589(2) 0.28255(9) 0.3014(2) 0.0337(5) Uani 1 1 d . . .
H31 H 0.5915 0.3140 0.2518 0.040 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
O1 C18 1.2162(19) . ?
O2 C14 1.231(2) . ?
N3 C18 1.412(2) . ?
N3 C13 1.427(2) . ?
N3 C5 1.447(2) . ?
N4 C14 1.391(2) . ?
N4 C9 1.398(2) . ?
N4 C28 1.468(2) . ?
C5 C11 1.350(2) . ?
C5 C27 1.483(2) . ?
C6 C12 1.391(2) . ?
C6 C10 1.416(2) . ?
C6 C11 1.472(2) . ?
C7 C8 1.382(2) . ?
C7 C9 1.393(3) . ?
C7 H7 0.9300 . ?
C8 C12 1.390(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(2) . ?
C10 C13 1.431(2) . ?
C11 C16 1.499(2) . ?
C12 H12 0.9300 . ?
C13 C21 1.355(2) . ?
C14 C21 1.466(2) . ?
C15 C24 1.381(2) . ?
C15 C27 1.394(2) . ?
C15 H15 0.9300 . ?
C16 C19 1.387(2) . ?
C16 C23 1.393(2) . ?
C17 C21 1.492(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C30 1.494(2) . ?
C19 C26 1.393(2) . ?
C19 H19 0.9300 . ?
C20 C31 1.377(3) . ?
C20 C22 1.383(3) . ?
C20 H20 0.9300 . ?
C22 C27 1.398(2) . ?
C22 H22 0.9300 . ?
C23 C25 1.386(2) . ?
C23 H23 0.9300 . ?
C24 C31 1.387(3) . ?
C24 H24 0.9300 . ?
C25 C29 1.384(3) . ?
C25 H25 0.9300 . ?
C26 C29 1.383(3) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 N3 C13 117.40(13) . . ?
C18 N3 C5 119.09(14) . . ?
C13 N3 C5 116.43(14) . . ?
C14 N4 C9 122.95(14) . . ?
C14 N4 C28 117.97(14) . . ?
C9 N4 C28 119.06(15) . . ?
C11 C5 N3 117.85(15) . . ?
C11 C5 C27 126.58(15) . . ?
N3 C5 C27 115.18(14) . . ?
C12 C6 C10 118.43(15) . . ?
C12 C6 C11 123.78(15) . . ?
C10 C6 C11 116.84(15) . . ?
C8 C7 C9 119.53(16) . . ?
C8 C7 H7 120.2 . . ?
C9 C7 H7 120.2 . . ?
C7 C8 C12 121.47(16) . . ?
C7 C8 H8 119.3 . . ?
C12 C8 H8 119.3 . . ?
C7 C9 N4 121.61(15) . . ?
C7 C9 C10 119.52(15) . . ?
N4 C9 C10 118.86(16) . . ?
C9 C10 C6 120.65(16) . . ?
C9 C10 C13 118.86(15) . . ?
C6 C10 C13 120.46(15) . . ?
C5 C11 C6 120.32(15) . . ?
C5 C11 C16 122.01(15) . . ?
C6 C11 C16 117.24(15) . . ?
C8 C12 C6 120.21(15) . . ?
C8 C12 H12 119.9 . . ?
C6 C12 H12 119.9 . . ?
C21 C13 N3 122.41(16) . . ?
C21 C13 C10 122.13(16) . . ?
N3 C13 C10 115.40(14) . . ?
O2 C14 N4 120.44(17) . . ?
O2 C14 C21 121.95(17) . . ?
N4 C14 C21 117.57(15) . . ?
C24 C15 C27 120.55(17) . . ?
C24 C15 H15 119.7 . . ?
C27 C15 H15 119.7 . . ?
C19 C16 C23 119.01(16) . . ?
C19 C16 C11 121.59(15) . . ?
C23 C16 C11 119.37(15) . . ?
C21 C17 H17A 109.5 . . ?
C21 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C21 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 N3 120.11(16) . . ?
O1 C18 C30 121.96(17) . . ?
N3 C18 C30 117.93(15) . . ?
C16 C19 C26 120.31(16) . . ?
C16 C19 H19 119.8 . . ?
C26 C19 H19 119.8 . . ?
C31 C20 C22 120.31(18) . . ?
C31 C20 H20 119.8 . . ?
C22 C20 H20 119.8 . . ?
C13 C21 C14 119.06(16) . . ?
C13 C21 C17 125.00(16) . . ?
C14 C21 C17 115.94(15) . . ?
C20 C22 C27 120.68(17) . . ?
C20 C22 H22 119.7 . . ?
C27 C22 H22 119.7 . . ?
C25 C23 C16 120.64(17) . . ?
C25 C23 H23 119.7 . . ?
C16 C23 H23 119.7 . . ?
C15 C24 C31 120.38(18) . . ?
C15 C24 H24 119.8 . . ?
C31 C24 H24 119.8 . . ?
C29 C25 C23 119.97(17) . . ?
C29 C25 H25 120.0 . . ?
C23 C25 H25 120.0 . . ?
C29 C26 C19 120.17(17) . . ?
C29 C26 H26 119.9 . . ?
C19 C26 H26 119.9 . . ?
C15 C27 C22 118.40(16) . . ?
C15 C27 C5 123.03(15) . . ?
C22 C27 C5 118.55(15) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 C25 119.89(17) . . ?
C26 C29 H29 120.1 . . ?
C25 C29 H29 120.1 . . ?
C18 C30 H30A 109.5 . . ?
C18 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C18 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C31 C24 119.66(18) . . ?
C20 C31 H31 120.2 . . ?
C24 C31 H31 120.2 . . ?

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
C18 N3 C5 C11 113.39(18) . . . . ?
C13 N3 C5 C11 -36.4(2) . . . . ?
C18 N3 C5 C27 -73.33(19) . . . . ?
C13 N3 C5 C27 136.83(15) . . . . ?
C9 C7 C8 C12 -2.0(3) . . . . ?
C8 C7 C9 N4 177.42(16) . . . . ?
C8 C7 C9 C10 -1.4(2) . . . . ?
C14 N4 C9 C7 -175.71(16) . . . . ?
C28 N4 C9 C7 2.6(2) . . . . ?
C14 N4 C9 C10 3.1(2) . . . . ?
C28 N4 C9 C10 -178.56(15) . . . . ?
C7 C9 C10 C6 4.7(2) . . . . ?
N4 C9 C10 C6 -174.15(15) . . . . ?
C7 C9 C10 C13 -177.39(15) . . . . ?
N4 C9 C10 C13 3.8(2) . . . . ?
C12 C6 C10 C9 -4.6(2) . . . . ?
C11 C6 C10 C9 164.73(15) . . . . ?
C12 C6 C10 C13 177.54(15) . . . . ?
C11 C6 C10 C13 -13.2(2) . . . . ?
N3 C5 C11 C6 8.9(2) . . . . ?
C27 C5 C11 C6 -163.50(15) . . . . ?
N3 C5 C11 C16 -178.84(14) . . . . ?
C27 C5 C11 C16 8.7(3) . . . . ?
C12 C6 C11 C5 -175.73(16) . . . . ?
C10 C6 C11 C5 15.6(2) . . . . ?
C12 C6 C11 C16 11.7(2) . . . . ?
C10 C6 C11 C16 -156.98(15) . . . . ?
C7 C8 C12 C6 2.1(3) . . . . ?
C10 C6 C12 C8 1.2(2) . . . . ?
C11 C6 C12 C8 -167.30(15) . . . . ?
C18 N3 C13 C21 64.8(2) . . . . ?
C5 N3 C13 C21 -144.82(16) . . . . ?
C18 N3 C13 C10 -112.32(17) . . . . ?
C5 N3 C13 C10 38.0(2) . . . . ?
C9 C10 C13 C21 -8.3(2) . . . . ?
C6 C10 C13 C21 169.59(16) . . . . ?
C9 C10 C13 N3 168.81(14) . . . . ?
C6 C10 C13 N3 -13.3(2) . . . . ?
C9 N4 C14 O2 176.63(16) . . . . ?
C28 N4 C14 O2 -1.7(2) . . . . ?
C9 N4 C14 C21 -5.6(2) . . . . ?
C28 N4 C14 C21 176.07(15) . . . . ?
C5 C11 C16 C19 -73.6(2) . . . . ?
C6 C11 C16 C19 98.89(19) . . . . ?
C5 C11 C16 C23 108.20(19) . . . . ?
C6 C11 C16 C23 -79.3(2) . . . . ?
C13 N3 C18 O1 -14.0(2) . . . . ?
C5 N3 C18 O1 -163.54(16) . . . . ?
C13 N3 C18 C30 165.20(16) . . . . ?
C5 N3 C18 C30 15.7(2) . . . . ?
C23 C16 C19 C26 0.0(3) . . . . ?
C11 C16 C19 C26 -178.21(16) . . . . ?
N3 C13 C21 C14 -171.15(15) . . . . ?
C10 C13 C21 C14 5.8(2) . . . . ?
N3 C13 C21 C17 7.8(3) . . . . ?
C10 C13 C21 C17 -175.22(17) . . . . ?
O2 C14 C21 C13 178.83(17) . . . . ?
N4 C14 C21 C13 1.1(2) . . . . ?
O2 C14 C21 C17 -0.2(3) . . . . ?
N4 C14 C21 C17 -178.01(15) . . . . ?
C31 C20 C22 C27 -1.4(3) . . . . ?
C19 C16 C23 C25 -0.5(3) . . . . ?
C11 C16 C23 C25 177.80(16) . . . . ?
C27 C15 C24 C31 -1.0(3) . . . . ?
C16 C23 C25 C29 0.2(3) . . . . ?
C16 C19 C26 C29 0.7(3) . . . . ?
C24 C15 C27 C22 0.4(3) . . . . ?
C24 C15 C27 C5 178.77(16) . . . . ?
C20 C22 C27 C15 0.8(3) . . . . ?
C20 C22 C27 C5 -177.66(16) . . . . ?
C11 C5 C27 C15 -47.2(3) . . . . ?
N3 C5 C27 C15 140.25(17) . . . . ?
C11 C5 C27 C22 131.23(19) . . . . ?
N3 C5 C27 C22 -41.4(2) . . . . ?
C19 C26 C29 C25 -0.9(3) . . . . ?
C23 C25 C29 C26 0.5(3) . . . . ?
C22 C20 C31 C24 0.7(3) . . . . ?
C15 C24 C31 C20 0.5(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NH-1025-2
_database_code_depnum_ccdc_archive 'CCDC 2278044'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H70 N4 O4 Rh2'
_chemical_formula_moiety         'C72 H70 N4 O4 Rh2'
_chemical_formula_weight         1261.18
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.2877(5)
_cell_length_b                   9.8400(2)
_cell_length_c                   27.3069(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5720.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35543
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608.00
_exptl_absorpt_coefficient_mu    5.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_T_max  0.600

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            51511
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_theta_max         68.170
_diffrn_reflns_theta_min         3.237
_diffrn_reflns_theta_full        68.170
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10423
_reflns_number_gt                8614
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1241
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10423
_refine_ls_number_parameters     739
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0595P)²+3.8002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5079 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.318(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh 0.0927 3.6045
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh1 Rh 0.56211(2) 0.52453(5) 0.666169(17) 0.02459(13) Uani 1 1 d . . .
Rh2 Rh 0.58558(3) -0.02383(5) 0.380062(17) 0.02674(14) Uani 1 1 d . . .
O3 O 0.5492(2) 0.3595(5) 0.37540(19) 0.0397(13) Uani 1 1 d . . .
O5 O 0.5687(3) 0.3720(6) 0.50286(19) 0.0453(15) Uani 1 1 d . . .
O6 O 0.6970(3) 0.0814(5) 0.52371(18) 0.0371(13) Uani 1 1 d . . .
O9 O 0.5243(2) 0.1436(5) 0.6735(2) 0.0381(13) Uani 1 1 d . . .
N7 N 0.4743(3) 0.2515(6) 0.4212(2) 0.0286(15) Uani 1 1 d . . .
N8 N 0.6193(3) 0.0005(5) 0.4748(2) 0.0259(14) Uani 1 1 d . . .
N10 N 0.5934(3) 0.4945(6) 0.5710(2) 0.0288(15) Uani 1 1 d . . .
N72 N 0.4502(3) 0.2526(6) 0.6281(2) 0.0303(15) Uani 1 1 d . . .
C4 C 0.6756(4) 0.4374(8) 0.5106(3) 0.045(2) Uani 1 1 d . . .
H4A H 0.6927 0.3454 0.5073 0.054 Uiso 1 1 calc R . .
H4B H 0.7003 0.4881 0.5348 0.054 Uiso 1 1 calc R . .
H4C H 0.6776 0.4839 0.4789 0.054 Uiso 1 1 calc R . .
C11 C 0.4032(4) 0.1542(8) 0.6451(3) 0.036(2) Uani 1 1 d . . .
H11A H 0.4215 0.0970 0.6708 0.044 Uiso 1 1 calc R . .
H11B H 0.3899 0.0971 0.6176 0.044 Uiso 1 1 calc R . .
H11C H 0.3667 0.2028 0.6583 0.044 Uiso 1 1 calc R . .
C12 C 0.6567(3) 0.2634(8) 0.7222(3) 0.0328(19) Uani 1 1 d . . .
H12 H 0.6233 0.3087 0.7386 0.039 Uiso 1 1 calc R . .
C13 C 0.6440(3) 0.1376(7) 0.4051(2) 0.0259(17) Uani 1 1 d . . .
C14 C 0.6600(4) 0.0107(7) 0.4314(3) 0.0288(17) Uani 1 1 d . . .
C16 C 0.5809(4) 0.6254(8) 0.7378(3) 0.0302(18) Uani 1 1 d . . .
C17 C 0.6199(3) 0.3634(7) 0.6424(3) 0.0268(17) Uani 1 1 d . . .
C18 C 0.5801(3) 0.1611(7) 0.4182(3) 0.0217(17) Uani 1 1 d . . .
C19 C 0.5378(4) 0.4443(6) 0.5955(3) 0.0250(16) Uani 1 1 d . . .
C20 C 0.5618(4) 0.0535(8) 0.4508(3) 0.0294(17) Uani 1 1 d . . .
C21 C 0.5109(3) 0.7128(7) 0.6819(2) 0.0272(17) Uani 1 1 d . . .
C22 C 0.5544(3) 0.3376(8) 0.6293(3) 0.0277(18) Uani 1 1 d . . .
C23 C 0.5951(4) -0.2281(8) 0.3459(3) 0.0349(19) Uani 1 1 d . . .
C24 C 0.5326(4) -0.2124(8) 0.3642(3) 0.0358(19) Uani 1 1 d . . .
C25 C 0.7168(3) -0.0715(8) 0.4289(3) 0.0276(16) Uani 1 1 d . . .
C26 C 0.5053(3) -0.0979(8) 0.3385(3) 0.0304(17) Uani 1 1 d . . .
C27 C 0.5946(4) 0.0659(8) 0.5603(3) 0.0339(18) Uani 1 1 d . . .
H27A H 0.6068 0.0047 0.5870 0.041 Uiso 1 1 calc R . .
H27B H 0.5531 0.0400 0.5480 0.041 Uiso 1 1 calc R . .
H27C H 0.5933 0.1595 0.5725 0.041 Uiso 1 1 calc R . .
C28 C 0.6920(4) 0.5741(7) 0.6181(3) 0.0300(17) Uani 1 1 d . . .
C29 C 0.7193(4) 0.3258(8) 0.3006(3) 0.038(2) Uani 1 1 d . . .
H29 H 0.7128 0.3402 0.2666 0.045 Uiso 1 1 calc R . .
C30 C 0.6865(3) 0.2228(7) 0.3769(3) 0.0310(17) Uani 1 1 d . . .
C31 C 0.6417(4) 0.0558(7) 0.5196(3) 0.0321(19) Uani 1 1 d . . .
C32 C 0.7608(4) -0.0570(7) 0.3913(3) 0.0360(19) Uani 1 1 d . . .
H32 H 0.7561 0.0135 0.3678 0.043 Uiso 1 1 calc R . .
C33 C 0.5352(4) 0.2661(7) 0.4023(3) 0.0295(17) Uani 1 1 d . . .
C34 C 0.7751(3) -0.2688(8) 0.4586(3) 0.0366(19) Uani 1 1 d . . .
H34 H 0.7798 -0.3402 0.4818 0.044 Uiso 1 1 calc R . .
C35 C 0.4987(4) 0.0460(7) 0.4708(2) 0.0290(18) Uani 1 1 d . . .
C36 C 0.7103(3) 0.2037(7) 0.6488(3) 0.0278(18) Uani 1 1 d . . .
H36 H 0.7143 0.2094 0.6142 0.033 Uiso 1 1 calc R . .
C37 C 0.6353(3) 0.4853(7) 0.6143(2) 0.0262(16) Uani 1 1 d . . .
C38 C 0.4555(4) 0.1503(7) 0.4548(3) 0.0277(16) Uani 1 1 d . . .
C39 C 0.7449(4) 0.7772(8) 0.5910(3) 0.0377(19) Uani 1 1 d . . .
H39 H 0.7458 0.8553 0.5705 0.045 Uiso 1 1 calc R . .
C40 C 0.6938(4) 0.6926(8) 0.5888(3) 0.0334(18) Uani 1 1 d . . .
H40 H 0.6596 0.7136 0.5677 0.040 Uiso 1 1 calc R . .
C41 C 0.5252(4) 0.5509(7) 0.7432(3) 0.0302(18) Uani 1 1 d . . .
C42 C 0.3703(4) 0.3587(7) 0.5763(3) 0.0330(18) Uani 1 1 d . . .
H42 H 0.3406 0.2948 0.5883 0.040 Uiso 1 1 calc R . .
C43 C 0.5718(4) 0.7266(8) 0.7005(3) 0.0310(19) Uani 1 1 d . . .
C44 C 0.4314(4) 0.3550(7) 0.5936(3) 0.0278(17) Uani 1 1 d . . .
C45 C 0.6049(4) -0.1240(8) 0.3092(3) 0.0348(19) Uani 1 1 d . . .
C46 C 0.3934(4) 0.5482(9) 0.5251(3) 0.041(2) Uani 1 1 d . . .
H46 H 0.3806 0.6148 0.5020 0.049 Uiso 1 1 calc R . .
C47 C 0.5485(4) -0.0497(7) 0.3034(3) 0.0320(19) Uani 1 1 d . . .
C48 C 0.6093(4) 0.4296(8) 0.5271(3) 0.0370(19) Uani 1 1 d . . .
C49 C 0.4550(4) 0.5451(8) 0.5425(3) 0.036(2) Uani 1 1 d . . .
H49 H 0.4840 0.6109 0.5309 0.043 Uiso 1 1 calc R . .
C50 C 0.6402(4) -0.3365(8) 0.3601(3) 0.043(2) Uani 1 1 d . . .
H50A H 0.6195 -0.4005 0.3824 0.052 Uiso 1 1 calc R . .
H50B H 0.6765 -0.2956 0.3766 0.052 Uiso 1 1 calc R . .
H50C H 0.6543 -0.3850 0.3308 0.052 Uiso 1 1 calc R . .
C51 C 0.5012(4) -0.2989(8) 0.4010(3) 0.041(2) Uani 1 1 d . . .
H51A H 0.4750 -0.2423 0.4223 0.050 Uiso 1 1 calc R . .
H51B H 0.5329 -0.3458 0.4207 0.050 Uiso 1 1 calc R . .
H51C H 0.4748 -0.3662 0.3843 0.050 Uiso 1 1 calc R . .
C52 C 0.7940(4) 0.7536(8) 0.6212(3) 0.036(2) Uani 1 1 d . . .
H52 H 0.8289 0.8135 0.6222 0.044 Uiso 1 1 calc R . .
C53 C 0.6387(4) 0.6143(8) 0.7687(3) 0.040(2) Uani 1 1 d . . .
H53A H 0.6470 0.5185 0.7760 0.049 Uiso 1 1 calc R . .
H53B H 0.6325 0.6643 0.7994 0.049 Uiso 1 1 calc R . .
H53C H 0.6745 0.6529 0.7510 0.049 Uiso 1 1 calc R . .
C54 C 0.7390(3) 0.2811(7) 0.3994(3) 0.0306(18) Uani 1 1 d . . .
H54 H 0.7469 0.2642 0.4331 0.037 Uiso 1 1 calc R . .
C55 C 0.8123(3) -0.1477(7) 0.3884(3) 0.0346(18) Uani 1 1 d . . .
H55 H 0.8426 -0.1368 0.3632 0.041 Uiso 1 1 calc R . .
C56 C 0.4753(4) 0.4487(7) 0.5765(3) 0.0300(17) Uani 1 1 d . . .
C57 C 0.3753(4) 0.0473(8) 0.5057(3) 0.039(2) Uani 1 1 d . . .
H57 H 0.3335 0.0479 0.5180 0.046 Uiso 1 1 calc R . .
C58 C 0.4766(4) -0.0564(7) 0.5013(3) 0.0326(19) Uani 1 1 d . . .
H58 H 0.5040 -0.1284 0.5103 0.039 Uiso 1 1 calc R . .
C59 C 0.5109(4) 0.4425(8) 0.7802(3) 0.039(2) Uani 1 1 d . . .
H59A H 0.4841 0.3729 0.7653 0.047 Uiso 1 1 calc R . .
H59B H 0.4891 0.4830 0.8083 0.047 Uiso 1 1 calc R . .
H59C H 0.5502 0.4008 0.7914 0.047 Uiso 1 1 calc R . .
C60 C 0.7519(4) 0.1234(8) 0.6746(3) 0.0381(19) Uani 1 1 d . . .
H60 H 0.7838 0.0738 0.6581 0.046 Uiso 1 1 calc R . .
C61 C 0.4166(4) -0.0558(9) 0.5185(3) 0.039(2) Uani 1 1 d . . .
H61 H 0.4029 -0.1267 0.5395 0.046 Uiso 1 1 calc R . .
C62 C 0.7710(4) 0.3832(8) 0.3231(3) 0.0375(19) Uani 1 1 d . . .
H62 H 0.8000 0.4355 0.3046 0.045 Uiso 1 1 calc R . .
C63 C 0.7802(4) 0.3641(8) 0.3729(3) 0.039(2) Uani 1 1 d . . .
H63 H 0.8143 0.4072 0.3890 0.047 Uiso 1 1 calc R . .
C64 C 0.6180(4) 0.8353(8) 0.6872(3) 0.042(2) Uani 1 1 d . . .
H64A H 0.6083 0.8705 0.6545 0.050 Uiso 1 1 calc R . .
H64B H 0.6606 0.7973 0.6873 0.050 Uiso 1 1 calc R . .
H64C H 0.6155 0.9094 0.7111 0.050 Uiso 1 1 calc R . .
C65 C 0.6631(3) 0.2756(7) 0.6715(3) 0.0269(16) Uani 1 1 d . . .
C66 C 0.5360(4) 0.0620(8) 0.2663(3) 0.040(2) Uani 1 1 d . . .
H66A H 0.5755 0.0889 0.2508 0.048 Uiso 1 1 calc R . .
H66B H 0.5174 0.1406 0.2829 0.048 Uiso 1 1 calc R . .
H66C H 0.5068 0.0286 0.2413 0.048 Uiso 1 1 calc R . .
C67 C 0.7465(4) 0.1165(8) 0.7246(3) 0.0374(19) Uani 1 1 d . . .
H67 H 0.7757 0.0639 0.7429 0.045 Uiso 1 1 calc R . .
C68 C 0.7916(4) 0.6367(8) 0.6514(3) 0.043(2) Uani 1 1 d . . .
H68 H 0.8255 0.6175 0.6730 0.052 Uiso 1 1 calc R . .
C69 C 0.4786(4) 0.7976(7) 0.6438(3) 0.0366(19) Uani 1 1 d . . .
H69A H 0.4521 0.7392 0.6233 0.044 Uiso 1 1 calc R . .
H69B H 0.5101 0.8428 0.6233 0.044 Uiso 1 1 calc R . .
H69C H 0.4524 0.8662 0.6599 0.044 Uiso 1 1 calc R . .
C70 C 0.3962(4) 0.1506(8) 0.4742(3) 0.0329(19) Uani 1 1 d . . .
H70 H 0.3685 0.2229 0.4662 0.039 Uiso 1 1 calc R . .
C71 C 0.7249(3) -0.1827(8) 0.4616(3) 0.0329(18) Uani 1 1 d . . .
H71 H 0.6944 -0.1975 0.4864 0.039 Uiso 1 1 calc R . .
C73 C 0.7410(4) 0.5513(8) 0.6499(3) 0.036(2) Uani 1 1 d . . .
H73 H 0.7396 0.4749 0.6711 0.043 Uiso 1 1 calc R . .
C74 C 0.8189(4) -0.2520(8) 0.4220(3) 0.038(2) Uani 1 1 d . . .
H74 H 0.8538 -0.3120 0.4199 0.045 Uiso 1 1 calc R . .
C75 C 0.5106(4) 0.2374(7) 0.6460(3) 0.0265(17) Uani 1 1 d . . .
C76 C 0.4151(3) 0.5556(9) 0.7017(3) 0.040(2) Uani 1 1 d . . .
H76A H 0.4067 0.5402 0.6668 0.048 Uiso 1 1 calc R . .
H76B H 0.3869 0.6264 0.7140 0.048 Uiso 1 1 calc R . .
H76C H 0.4081 0.4712 0.7199 0.048 Uiso 1 1 calc R . .
C77 C 0.3517(4) 0.4525(8) 0.5422(3) 0.037(2) Uani 1 1 d . . .
H77 H 0.3097 0.4515 0.5303 0.044 Uiso 1 1 calc R . .
C78 C 0.4384(4) -0.0508(9) 0.3436(4) 0.046(3) Uani 1 1 d . . .
H78A H 0.4296 -0.0304 0.3780 0.056 Uiso 1 1 calc R . .
H78B H 0.4100 -0.1224 0.3322 0.056 Uiso 1 1 calc R . .
H78C H 0.4321 0.0313 0.3239 0.056 Uiso 1 1 calc R . .
C79 C 0.6989(3) 0.1856(8) 0.7488(3) 0.0341(18) Uani 1 1 d . . .
H79 H 0.6953 0.1797 0.7834 0.041 Uiso 1 1 calc R . .
C80 C 0.6776(4) 0.2488(7) 0.3264(3) 0.036(2) Uani 1 1 d . . .
H80 H 0.6419 0.2121 0.3102 0.043 Uiso 1 1 calc R . .
C81 C 0.6640(4) -0.1109(8) 0.2789(3) 0.046(2) Uani 1 1 d . . .
H81A H 0.6717 -0.0149 0.2715 0.055 Uiso 1 1 calc R . .
H81B H 0.6589 -0.1615 0.2482 0.055 Uiso 1 1 calc R . .
H81C H 0.6997 -0.1480 0.2972 0.055 Uiso 1 1 calc R . .
C82 C 0.4285(4) 0.3543(9) 0.4060(3) 0.040(2) Uani 1 1 d . . .
H82A H 0.4457 0.4072 0.3787 0.048 Uiso 1 1 calc R . .
H82B H 0.4194 0.4150 0.4335 0.048 Uiso 1 1 calc R . .
H82C H 0.3896 0.3093 0.3955 0.048 Uiso 1 1 calc R . .
C84 C 0.4811(3) 0.5996(7) 0.7081(3) 0.0264(17) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C22 2.103(7) . ?
Rh1 C17 2.109(7) . ?
Rh1 C37 2.141(7) . ?
Rh1 C19 2.149(7) . ?
Rh1 C21 2.191(7) . ?
Rh1 C84 2.198(7) . ?
Rh1 C43 2.207(8) . ?
Rh1 C16 2.230(7) . ?
Rh1 C41 2.260(7) . ?
Rh2 C18 2.099(7) . ?
Rh2 C13 2.130(7) . ?
Rh2 C20 2.138(8) . ?
Rh2 C14 2.143(7) . ?
Rh2 C26 2.177(7) . ?
Rh2 C45 2.210(7) . ?
Rh2 C24 2.214(8) . ?
Rh2 C23 2.225(8) . ?
Rh2 C47 2.252(8) . ?
O3 C33 1.214(8) . ?
O5 C48 1.228(9) . ?
O6 C31 1.209(8) . ?
O9 C75 1.224(8) . ?
N7 C33 1.403(9) . ?
N7 C38 1.411(9) . ?
N7 C82 1.467(9) . ?
N8 C31 1.423(9) . ?
N8 C14 1.470(9) . ?
N8 C20 1.483(9) . ?
N10 C48 1.399(10) . ?
N10 C19 1.447(9) . ?
N10 C37 1.483(9) . ?
N72 C75 1.383(9) . ?
N72 C44 1.437(9) . ?
N72 C11 1.467(9) . ?
C4 C48 1.485(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C79 1.386(10) . ?
C12 C65 1.397(10) . ?
C12 H12 0.9500 . ?
C13 C18 1.425(9) . ?
C13 C30 1.454(9) . ?
C13 C14 1.481(9) . ?
C14 C25 1.455(10) . ?
C16 C41 1.403(10) . ?
C16 C43 1.439(11) . ?
C16 C53 1.495(10) . ?
C17 C37 1.461(10) . ?
C17 C22 1.463(10) . ?
C17 C65 1.490(9) . ?
C18 C20 1.438(10) . ?
C18 C33 1.472(9) . ?
C19 C56 1.427(10) . ?
C19 C22 1.443(10) . ?
C20 C35 1.453(10) . ?
C21 C43 1.399(9) . ?
C21 C84 1.469(9) . ?
C21 C69 1.500(9) . ?
C22 C75 1.432(10) . ?
C23 C24 1.429(10) . ?
C23 C45 1.450(10) . ?
C23 C50 1.486(10) . ?
C24 C26 1.448(10) . ?
C24 C51 1.477(10) . ?
C25 C32 1.395(10) . ?
C25 C71 1.424(10) . ?
C26 C47 1.411(10) . ?
C26 C78 1.503(11) . ?
C27 C31 1.499(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C73 1.375(10) . ?
C28 C40 1.415(10) . ?
C28 C37 1.495(10) . ?
C29 C80 1.363(10) . ?
C29 C62 1.381(10) . ?
C29 H29 0.9500 . ?
C30 C54 1.399(9) . ?
C30 C80 1.416(11) . ?
C32 C55 1.417(10) . ?
C32 H32 0.9500 . ?
C34 C71 1.366(10) . ?
C34 C74 1.377(10) . ?
C34 H34 0.9500 . ?
C35 C58 1.388(10) . ?
C35 C38 1.446(10) . ?
C36 C65 1.377(9) . ?
C36 C60 1.382(10) . ?
C36 H36 0.9500 . ?
C38 C70 1.368(9) . ?
C39 C52 1.353(10) . ?
C39 C40 1.371(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C84 1.425(10) . ?
C41 C59 1.502(10) . ?
C42 C77 1.369(10) . ?
C42 C44 1.385(10) . ?
C42 H42 0.9500 . ?
C43 C64 1.498(10) . ?
C44 C56 1.395(10) . ?
C45 C47 1.414(10) . ?
C45 C81 1.512(10) . ?
C46 C77 1.377(12) . ?
C46 C49 1.395(11) . ?
C46 H46 0.9500 . ?
C47 C66 1.518(10) . ?
C49 C56 1.395(10) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C68 1.415(10) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C63 1.399(10) . ?
C54 H54 0.9500 . ?
C55 C74 1.384(10) . ?
C55 H55 0.9500 . ?
C57 C61 1.388(12) . ?
C57 C70 1.404(10) . ?
C57 H57 0.9500 . ?
C58 C61 1.361(11) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C67 1.371(11) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.385(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C79 1.388(10) . ?
C67 H67 0.9500 . ?
C68 C73 1.367(10) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C84 1.479(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
C22 Rh1 C17 40.6(3) . . ?
C22 Rh1 C37 65.3(3) . . ?
C17 Rh1 C37 40.2(3) . . ?
C22 Rh1 C19 39.7(3) . . ?
C17 Rh1 C19 65.7(3) . . ?
C37 Rh1 C19 61.0(3) . . ?
C22 Rh1 C21 142.6(3) . . ?
C17 Rh1 C21 170.3(3) . . ?
C37 Rh1 C21 130.1(3) . . ?
C19 Rh1 C21 111.5(3) . . ?
C22 Rh1 C84 118.8(3) . . ?
C17 Rh1 C84 150.5(3) . . ?
C37 Rh1 C84 167.5(3) . . ?
C19 Rh1 C84 113.7(3) . . ?
C21 Rh1 C84 39.1(2) . . ?
C22 Rh1 C43 176.4(3) . . ?
C17 Rh1 C43 138.8(3) . . ?
C37 Rh1 C43 112.0(3) . . ?
C19 Rh1 C43 137.3(3) . . ?
C21 Rh1 C43 37.1(2) . . ?
C84 Rh1 C43 63.3(3) . . ?
C22 Rh1 C16 145.4(3) . . ?
C17 Rh1 C16 119.9(3) . . ?
C37 Rh1 C16 122.0(3) . . ?
C19 Rh1 C16 174.2(3) . . ?
C21 Rh1 C16 62.7(3) . . ?
C84 Rh1 C16 62.3(3) . . ?
C43 Rh1 C16 37.8(3) . . ?
C22 Rh1 C41 121.2(3) . . ?
C17 Rh1 C41 125.1(3) . . ?
C37 Rh1 C41 152.8(3) . . ?
C19 Rh1 C41 142.6(3) . . ?
C21 Rh1 C41 63.1(3) . . ?
C84 Rh1 C41 37.2(3) . . ?
C43 Rh1 C41 62.3(3) . . ?
C16 Rh1 C41 36.4(3) . . ?
C18 Rh2 C13 39.4(3) . . ?
C18 Rh2 C20 39.7(3) . . ?
C13 Rh2 C20 65.3(3) . . ?
C18 Rh2 C14 65.1(3) . . ?
C13 Rh2 C14 40.6(2) . . ?
C20 Rh2 C14 61.8(3) . . ?
C18 Rh2 C26 120.3(3) . . ?
C13 Rh2 C26 151.1(3) . . ?
C20 Rh2 C26 113.8(3) . . ?
C14 Rh2 C26 167.0(3) . . ?
C18 Rh2 C45 146.2(3) . . ?
C13 Rh2 C45 120.3(3) . . ?
C20 Rh2 C45 173.9(3) . . ?
C14 Rh2 C45 120.4(3) . . ?
C26 Rh2 C45 62.7(3) . . ?
C18 Rh2 C24 142.7(3) . . ?
C13 Rh2 C24 170.1(3) . . ?
C20 Rh2 C24 110.8(3) . . ?
C14 Rh2 C24 129.6(3) . . ?
C26 Rh2 C24 38.5(3) . . ?
C45 Rh2 C24 63.2(3) . . ?
C18 Rh2 C23 174.7(3) . . ?
C13 Rh2 C23 139.0(3) . . ?
C20 Rh2 C23 136.2(3) . . ?
C14 Rh2 C23 110.5(3) . . ?
C26 Rh2 C23 63.3(3) . . ?
C45 Rh2 C23 38.2(3) . . ?
C24 Rh2 C23 37.6(3) . . ?
C18 Rh2 C47 122.7(3) . . ?
C13 Rh2 C47 126.0(3) . . ?
C20 Rh2 C47 142.9(3) . . ?
C14 Rh2 C47 152.3(3) . . ?
C26 Rh2 C47 37.1(3) . . ?
C45 Rh2 C47 36.9(3) . . ?
C24 Rh2 C47 62.9(3) . . ?
C23 Rh2 C47 62.6(3) . . ?
C33 N7 C38 125.0(6) . . ?
C33 N7 C82 116.1(6) . . ?
C38 N7 C82 118.8(6) . . ?
C31 N8 C14 118.0(6) . . ?
C31 N8 C20 121.4(6) . . ?
C14 N8 C20 96.2(6) . . ?
C48 N10 C19 115.9(6) . . ?
C48 N10 C37 120.7(6) . . ?
C19 N10 C37 95.9(6) . . ?
C75 N72 C44 124.5(6) . . ?
C75 N72 C11 116.8(6) . . ?
C44 N72 C11 118.7(6) . . ?
C48 C4 H4A 109.5 . . ?
C48 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C48 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N72 C11 H11A 109.5 . . ?
N72 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N72 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C79 C12 C65 120.3(7) . . ?
C79 C12 H12 119.9 . . ?
C65 C12 H12 119.9 . . ?
C18 C13 C30 129.3(7) . . ?
C18 C13 C14 103.6(6) . . ?
C30 C13 C14 126.8(7) . . ?
C18 C13 Rh2 69.1(4) . . ?
C30 C13 Rh2 128.6(5) . . ?
C14 C13 Rh2 70.2(4) . . ?
C25 C14 N8 119.3(6) . . ?
C25 C14 C13 129.6(7) . . ?
N8 C14 C13 108.2(6) . . ?
C25 C14 Rh2 119.7(5) . . ?
N8 C14 Rh2 94.6(4) . . ?
C13 C14 Rh2 69.2(4) . . ?
C41 C16 C43 108.7(7) . . ?
C41 C16 C53 126.8(7) . . ?
C43 C16 C53 124.1(7) . . ?
C41 C16 Rh1 73.0(4) . . ?
C43 C16 Rh1 70.2(4) . . ?
C53 C16 Rh1 127.6(5) . . ?
C37 C17 C22 103.1(6) . . ?
C37 C17 C65 128.2(6) . . ?
C22 C17 C65 128.2(6) . . ?
C37 C17 Rh1 71.0(4) . . ?
C22 C17 Rh1 69.4(4) . . ?
C65 C17 Rh1 129.2(5) . . ?
C13 C18 C20 107.1(6) . . ?
C13 C18 C33 131.2(7) . . ?
C20 C18 C33 121.6(7) . . ?
C13 C18 Rh2 71.5(4) . . ?
C20 C18 Rh2 71.6(4) . . ?
C33 C18 Rh2 119.9(5) . . ?
C56 C19 C22 118.9(6) . . ?
C56 C19 N10 125.7(7) . . ?
C22 C19 N10 110.1(6) . . ?
C56 C19 Rh1 122.7(5) . . ?
C22 C19 Rh1 68.4(4) . . ?
N10 C19 Rh1 95.3(4) . . ?
C18 C20 C35 121.4(7) . . ?
C18 C20 N8 108.0(6) . . ?
C35 C20 N8 125.5(7) . . ?
C18 C20 Rh2 68.7(4) . . ?
C35 C20 Rh2 122.7(5) . . ?
N8 C20 Rh2 94.5(4) . . ?
C43 C21 C84 107.3(6) . . ?
C43 C21 C69 128.5(7) . . ?
C84 C21 C69 124.1(7) . . ?
C43 C21 Rh1 72.1(4) . . ?
C84 C21 Rh1 70.7(4) . . ?
C69 C21 Rh1 124.3(5) . . ?
C75 C22 C19 123.0(7) . . ?
C75 C22 C17 131.5(7) . . ?
C19 C22 C17 105.3(6) . . ?
C75 C22 Rh1 120.1(5) . . ?
C19 C22 Rh1 71.9(4) . . ?
C17 C22 Rh1 69.9(4) . . ?
C24 C23 C45 107.4(7) . . ?
C24 C23 C50 126.0(7) . . ?
C45 C23 C50 126.5(8) . . ?
C24 C23 Rh2 70.8(4) . . ?
C45 C23 Rh2 70.4(4) . . ?
C50 C23 Rh2 126.8(5) . . ?
C23 C24 C26 106.8(7) . . ?
C23 C24 C51 126.6(7) . . ?
C26 C24 C51 126.5(7) . . ?
C23 C24 Rh2 71.6(4) . . ?
C26 C24 Rh2 69.3(4) . . ?
C51 C24 Rh2 125.5(5) . . ?
C32 C25 C71 117.3(7) . . ?
C32 C25 C14 122.3(7) . . ?
C71 C25 C14 119.9(7) . . ?
C47 C26 C24 109.2(7) . . ?
C47 C26 C78 125.1(7) . . ?
C24 C26 C78 125.2(8) . . ?
C47 C26 Rh2 74.4(4) . . ?
C24 C26 Rh2 72.1(4) . . ?
C78 C26 Rh2 126.3(5) . . ?
C31 C27 H27A 109.5 . . ?
C31 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C31 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C73 C28 C40 118.1(7) . . ?
C73 C28 C37 124.1(7) . . ?
C40 C28 C37 117.7(7) . . ?
C80 C29 C62 121.2(7) . . ?
C80 C29 H29 119.4 . . ?
C62 C29 H29 119.4 . . ?
C54 C30 C80 117.5(7) . . ?
C54 C30 C13 120.1(7) . . ?
C80 C30 C13 122.4(7) . . ?
O6 C31 N8 119.0(7) . . ?
O6 C31 C27 124.7(7) . . ?
N8 C31 C27 116.0(7) . . ?
C25 C32 C55 119.8(7) . . ?
C25 C32 H32 120.1 . . ?
C55 C32 H32 120.1 . . ?
O3 C33 N7 121.8(6) . . ?
O3 C33 C18 123.4(7) . . ?
N7 C33 C18 114.8(6) . . ?
C71 C34 C74 119.9(8) . . ?
C71 C34 H34 120.0 . . ?
C74 C34 H34 120.0 . . ?
C58 C35 C38 118.8(7) . . ?
C58 C35 C20 125.1(7) . . ?
C38 C35 C20 116.0(7) . . ?
C65 C36 C60 122.1(7) . . ?
C65 C36 H36 118.9 . . ?
C60 C36 H36 118.9 . . ?
C17 C37 N10 109.6(6) . . ?
C17 C37 C28 128.6(7) . . ?
N10 C37 C28 120.3(6) . . ?
C17 C37 Rh1 68.7(4) . . ?
N10 C37 Rh1 94.6(4) . . ?
C28 C37 Rh1 115.9(5) . . ?
C70 C38 N7 120.9(7) . . ?
C70 C38 C35 118.0(7) . . ?
N7 C38 C35 121.1(7) . . ?
C52 C39 C40 122.4(8) . . ?
C52 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C28 119.8(7) . . ?
C39 C40 H40 120.1 . . ?
C28 C40 H40 120.1 . . ?
C16 C41 C84 108.2(7) . . ?
C16 C41 C59 127.8(7) . . ?
C84 C41 C59 124.0(7) . . ?
C16 C41 Rh1 70.6(4) . . ?
C84 C41 Rh1 69.0(4) . . ?
C59 C41 Rh1 128.0(5) . . ?
C77 C42 C44 121.5(7) . . ?
C77 C42 H42 119.3 . . ?
C44 C42 H42 119.3 . . ?
C21 C43 C16 108.4(7) . . ?
C21 C43 C64 126.2(7) . . ?
C16 C43 C64 125.3(7) . . ?
C21 C43 Rh1 70.8(4) . . ?
C16 C43 Rh1 72.0(4) . . ?
C64 C43 Rh1 127.0(5) . . ?
C42 C44 C56 119.9(7) . . ?
C42 C44 N72 120.3(7) . . ?
C56 C44 N72 119.8(7) . . ?
C47 C45 C23 108.7(7) . . ?
C47 C45 C81 127.0(7) . . ?
C23 C45 C81 124.0(7) . . ?
C47 C45 Rh2 73.1(4) . . ?
C23 C45 Rh2 71.5(4) . . ?
C81 C45 Rh2 126.6(5) . . ?
C77 C46 C49 118.4(8) . . ?
C77 C46 H46 120.8 . . ?
C49 C46 H46 120.8 . . ?
C26 C47 C45 107.7(7) . . ?
C26 C47 C66 125.6(7) . . ?
C45 C47 C66 126.7(7) . . ?
C26 C47 Rh2 68.5(4) . . ?
C45 C47 Rh2 69.9(4) . . ?
C66 C47 Rh2 126.8(5) . . ?
O5 C48 N10 120.3(8) . . ?
O5 C48 C4 122.0(7) . . ?
N10 C48 C4 117.7(7) . . ?
C46 C49 C56 122.3(8) . . ?
C46 C49 H49 118.9 . . ?
C56 C49 H49 118.9 . . ?
C23 C50 H50A 109.5 . . ?
C23 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C23 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C24 C51 H51A 109.5 . . ?
C24 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C24 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C39 C52 C68 117.9(8) . . ?
C39 C52 H52 121.1 . . ?
C68 C52 H52 121.1 . . ?
C16 C53 H53A 109.5 . . ?
C16 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C16 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C63 C54 C30 120.8(7) . . ?
C63 C54 H54 119.6 . . ?
C30 C54 H54 119.6 . . ?
C74 C55 C32 120.6(7) . . ?
C74 C55 H55 119.7 . . ?
C32 C55 H55 119.7 . . ?
C44 C56 C49 117.6(7) . . ?
C44 C56 C19 118.8(7) . . ?
C49 C56 C19 123.5(7) . . ?
C61 C57 C70 118.8(8) . . ?
C61 C57 H57 120.6 . . ?
C70 C57 H57 120.6 . . ?
C61 C58 C35 121.4(7) . . ?
C61 C58 H58 119.3 . . ?
C35 C58 H58 119.3 . . ?
C41 C59 H59A 109.5 . . ?
C41 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C41 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C67 C60 C36 118.9(7) . . ?
C67 C60 H60 120.6 . . ?
C36 C60 H60 120.6 . . ?
C58 C61 C57 120.8(8) . . ?
C58 C61 H61 119.6 . . ?
C57 C61 H61 119.6 . . ?
C29 C62 C63 119.5(7) . . ?
C29 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C54 119.9(7) . . ?
C62 C63 H63 120.0 . . ?
C54 C63 H63 120.0 . . ?
C43 C64 H64A 109.5 . . ?
C43 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C43 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C36 C65 C12 118.3(7) . . ?
C36 C65 C17 120.5(7) . . ?
C12 C65 C17 121.2(7) . . ?
C47 C66 H66A 109.5 . . ?
C47 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C47 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C67 C79 120.8(7) . . ?
C60 C67 H67 119.6 . . ?
C79 C67 H67 119.6 . . ?
C73 C68 C52 120.6(8) . . ?
C73 C68 H68 119.7 . . ?
C52 C68 H68 119.7 . . ?
C21 C69 H69A 109.5 . . ?
C21 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C21 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C38 C70 C57 121.9(7) . . ?
C38 C70 H70 119.0 . . ?
C57 C70 H70 119.0 . . ?
C34 C71 C25 122.3(7) . . ?
C34 C71 H71 118.9 . . ?
C25 C71 H71 118.9 . . ?
C68 C73 C28 121.1(8) . . ?
C68 C73 H73 119.4 . . ?
C28 C73 H73 119.4 . . ?
C34 C74 C55 120.1(7) . . ?
C34 C74 H74 120.0 . . ?
C55 C74 H74 120.0 . . ?
O9 C75 N72 121.3(7) . . ?
O9 C75 C22 124.0(7) . . ?
N72 C75 C22 114.7(6) . . ?
C84 C76 H76A 109.5 . . ?
C84 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C84 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C42 C77 C46 120.3(8) . . ?
C42 C77 H77 119.8 . . ?
C46 C77 H77 119.8 . . ?
C26 C78 H78A 109.5 . . ?
C26 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C26 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C12 C79 C67 119.6(7) . . ?
C12 C79 H79 120.2 . . ?
C67 C79 H79 120.2 . . ?
C29 C80 C30 121.0(7) . . ?
C29 C80 H80 119.5 . . ?
C30 C80 H80 119.5 . . ?
C45 C81 H81A 109.5 . . ?
C45 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C45 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N7 C82 H82A 109.5 . . ?
N7 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N7 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C41 C84 C21 107.3(6) . . ?
C41 C84 C76 127.3(7) . . ?
C21 C84 C76 125.1(7) . . ?
C41 C84 Rh1 73.8(4) . . ?
C21 C84 Rh1 70.2(4) . . ?
C76 C84 Rh1 125.8(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
C20 Rh2 C13 C18 -39.1(4) . . . . ?
C14 Rh2 C13 C18 -113.8(6) . . . . ?
C26 Rh2 C13 C18 56.0(7) . . . . ?
C45 Rh2 C13 C18 143.6(4) . . . . ?
C24 Rh2 C13 C18 -108.0(17) . . . . ?
C23 Rh2 C13 C18 -172.2(5) . . . . ?
C47 Rh2 C13 C18 99.6(5) . . . . ?
C18 Rh2 C13 C30 -124.3(8) . . . . ?
C20 Rh2 C13 C30 -163.4(8) . . . . ?
C14 Rh2 C13 C30 121.8(9) . . . . ?
C26 Rh2 C13 C30 -68.3(9) . . . . ?
C45 Rh2 C13 C30 19.2(8) . . . . ?
C24 Rh2 C13 C30 127.7(15) . . . . ?
C23 Rh2 C13 C30 63.5(8) . . . . ?
C47 Rh2 C13 C30 -24.7(8) . . . . ?
C18 Rh2 C13 C14 113.8(6) . . . . ?
C20 Rh2 C13 C14 74.7(4) . . . . ?
C26 Rh2 C13 C14 169.8(5) . . . . ?
C45 Rh2 C13 C14 -102.6(4) . . . . ?
C24 Rh2 C13 C14 5.9(19) . . . . ?
C23 Rh2 C13 C14 -58.3(6) . . . . ?
C47 Rh2 C13 C14 -146.6(4) . . . . ?
C31 N8 C14 C25 70.7(8) . . . . ?
C20 N8 C14 C25 -158.6(6) . . . . ?
C31 N8 C14 C13 -91.7(7) . . . . ?
C20 N8 C14 C13 38.9(6) . . . . ?
C31 N8 C14 Rh2 -161.4(5) . . . . ?
C20 N8 C14 Rh2 -30.7(4) . . . . ?
C18 C13 C14 C25 173.5(7) . . . . ?
C30 C13 C14 C25 -12.0(12) . . . . ?
Rh2 C13 C14 C25 111.9(8) . . . . ?
C18 C13 C14 N8 -26.5(7) . . . . ?
C30 C13 C14 N8 148.0(7) . . . . ?
Rh2 C13 C14 N8 -88.0(5) . . . . ?
C18 C13 C14 Rh2 61.6(4) . . . . ?
C30 C13 C14 Rh2 -123.9(7) . . . . ?
C18 Rh2 C14 C25 -164.4(7) . . . . ?
C13 Rh2 C14 C25 -124.6(8) . . . . ?
C20 Rh2 C14 C25 151.2(7) . . . . ?
C26 Rh2 C14 C25 77.8(14) . . . . ?
C45 Rh2 C14 C25 -22.2(7) . . . . ?
C24 Rh2 C14 C25 56.7(7) . . . . ?
C23 Rh2 C14 C25 18.8(7) . . . . ?
C47 Rh2 C14 C25 -51.0(9) . . . . ?
C18 Rh2 C14 N8 68.0(4) . . . . ?
C13 Rh2 C14 N8 107.8(6) . . . . ?
C20 Rh2 C14 N8 23.6(4) . . . . ?
C26 Rh2 C14 N8 -49.8(14) . . . . ?
C45 Rh2 C14 N8 -149.9(4) . . . . ?
C24 Rh2 C14 N8 -70.9(5) . . . . ?
C23 Rh2 C14 N8 -108.8(4) . . . . ?
C47 Rh2 C14 N8 -178.7(5) . . . . ?
C18 Rh2 C14 C13 -39.8(4) . . . . ?
C20 Rh2 C14 C13 -84.2(5) . . . . ?
C26 Rh2 C14 C13 -157.6(11) . . . . ?
C45 Rh2 C14 C13 102.4(5) . . . . ?
C24 Rh2 C14 C13 -178.7(4) . . . . ?
C23 Rh2 C14 C13 143.4(4) . . . . ?
C47 Rh2 C14 C13 73.6(7) . . . . ?
C22 Rh1 C16 C41 -64.7(7) . . . . ?
C17 Rh1 C16 C41 -109.7(5) . . . . ?
C37 Rh1 C16 C41 -156.9(4) . . . . ?
C19 Rh1 C16 C41 84(3) . . . . ?
C21 Rh1 C16 C41 80.9(5) . . . . ?
C84 Rh1 C16 C41 36.6(4) . . . . ?
C43 Rh1 C16 C41 117.9(7) . . . . ?
C22 Rh1 C16 C43 177.4(5) . . . . ?
C17 Rh1 C16 C43 132.4(5) . . . . ?
C37 Rh1 C16 C43 85.2(5) . . . . ?
C19 Rh1 C16 C43 -34(3) . . . . ?
C21 Rh1 C16 C43 -36.9(4) . . . . ?
C84 Rh1 C16 C43 -81.3(5) . . . . ?
C41 Rh1 C16 C43 -117.9(7) . . . . ?
C22 Rh1 C16 C53 59.0(9) . . . . ?
C17 Rh1 C16 C53 14.0(8) . . . . ?
C37 Rh1 C16 C53 -33.2(8) . . . . ?
C19 Rh1 C16 C53 -153(2) . . . . ?
C21 Rh1 C16 C53 -155.3(8) . . . . ?
C84 Rh1 C16 C53 160.4(8) . . . . ?
C43 Rh1 C16 C53 -118.4(8) . . . . ?
C41 Rh1 C16 C53 123.8(9) . . . . ?
C22 Rh1 C17 C37 112.6(6) . . . . ?
C19 Rh1 C17 C37 73.1(4) . . . . ?
C21 Rh1 C17 C37 -2.2(18) . . . . ?
C84 Rh1 C17 C37 168.7(5) . . . . ?
C43 Rh1 C17 C37 -62.0(6) . . . . ?
C16 Rh1 C17 C37 -105.5(4) . . . . ?
C41 Rh1 C17 C37 -148.5(4) . . . . ?
C37 Rh1 C17 C22 -112.6(6) . . . . ?
C19 Rh1 C17 C22 -39.6(4) . . . . ?
C21 Rh1 C17 C22 -114.8(16) . . . . ?
C84 Rh1 C17 C22 56.0(7) . . . . ?
C43 Rh1 C17 C22 -174.6(5) . . . . ?
C16 Rh1 C17 C22 141.9(4) . . . . ?
C41 Rh1 C17 C22 98.8(5) . . . . ?
C22 Rh1 C17 C65 -123.1(8) . . . . ?
C37 Rh1 C17 C65 124.3(8) . . . . ?
C19 Rh1 C17 C65 -162.6(7) . . . . ?
C21 Rh1 C17 C65 122.1(15) . . . . ?
C84 Rh1 C17 C65 -67.0(9) . . . . ?
C43 Rh1 C17 C65 62.3(8) . . . . ?
C16 Rh1 C17 C65 18.8(8) . . . . ?
C41 Rh1 C17 C65 -24.2(8) . . . . ?
C30 C13 C18 C20 -173.4(7) . . . . ?
C14 C13 C18 C20 0.9(7) . . . . ?
Rh2 C13 C18 C20 63.2(5) . . . . ?
C30 C13 C18 C33 9.4(12) . . . . ?
C14 C13 C18 C33 -176.3(7) . . . . ?
Rh2 C13 C18 C33 -114.0(8) . . . . ?
C30 C13 C18 Rh2 123.4(7) . . . . ?
C14 C13 C18 Rh2 -62.3(4) . . . . ?
C20 Rh2 C18 C13 116.0(6) . . . . ?
C14 Rh2 C18 C13 41.0(4) . . . . ?
C26 Rh2 C18 C13 -152.3(4) . . . . ?
C45 Rh2 C18 C13 -67.1(6) . . . . ?
C24 Rh2 C18 C13 164.4(5) . . . . ?
C23 Rh2 C18 C13 75(3) . . . . ?
C47 Rh2 C18 C13 -108.6(4) . . . . ?
C13 Rh2 C18 C20 -116.0(6) . . . . ?
C14 Rh2 C18 C20 -75.1(5) . . . . ?
C26 Rh2 C18 C20 91.6(5) . . . . ?
C45 Rh2 C18 C20 176.9(5) . . . . ?
C24 Rh2 C18 C20 48.4(7) . . . . ?
C23 Rh2 C18 C20 -41(3) . . . . ?
C47 Rh2 C18 C20 135.4(4) . . . . ?
C13 Rh2 C18 C33 127.5(8) . . . . ?
C20 Rh2 C18 C33 -116.4(8) . . . . ?
C14 Rh2 C18 C33 168.5(7) . . . . ?
C26 Rh2 C18 C33 -24.8(7) . . . . ?
C45 Rh2 C18 C33 60.4(8) . . . . ?
C24 Rh2 C18 C33 -68.1(8) . . . . ?
C23 Rh2 C18 C33 -157(3) . . . . ?
C47 Rh2 C18 C33 18.9(7) . . . . ?
C48 N10 C19 C56 -63.3(9) . . . . ?
C37 N10 C19 C56 168.4(7) . . . . ?
C48 N10 C19 C22 90.5(8) . . . . ?
C37 N10 C19 C22 -37.8(7) . . . . ?
C48 N10 C19 Rh1 159.4(5) . . . . ?
C37 N10 C19 Rh1 31.2(4) . . . . ?
C22 Rh1 C19 C56 111.4(7) . . . . ?
C17 Rh1 C19 C56 151.9(6) . . . . ?
C37 Rh1 C19 C56 -163.2(6) . . . . ?
C21 Rh1 C19 C56 -38.2(6) . . . . ?
C84 Rh1 C19 C56 4.2(6) . . . . ?
C43 Rh1 C19 C56 -71.4(7) . . . . ?
C16 Rh1 C19 C56 -41(3) . . . . ?
C41 Rh1 C19 C56 35.3(8) . . . . ?
C17 Rh1 C19 C22 40.5(4) . . . . ?
C37 Rh1 C19 C22 85.5(5) . . . . ?
C21 Rh1 C19 C22 -149.6(4) . . . . ?
C84 Rh1 C19 C22 -107.1(4) . . . . ?
C43 Rh1 C19 C22 177.3(4) . . . . ?
C16 Rh1 C19 C22 -152(3) . . . . ?
C41 Rh1 C19 C22 -76.1(6) . . . . ?
C22 Rh1 C19 N10 -109.6(6) . . . . ?
C17 Rh1 C19 N10 -69.0(4) . . . . ?
C37 Rh1 C19 N10 -24.1(4) . . . . ?
C21 Rh1 C19 N10 100.9(4) . . . . ?
C84 Rh1 C19 N10 143.3(4) . . . . ?
C43 Rh1 C19 N10 67.7(6) . . . . ?
C16 Rh1 C19 N10 98(3) . . . . ?
C41 Rh1 C19 N10 174.3(4) . . . . ?
C13 C18 C20 C35 -179.3(6) . . . . ?
C33 C18 C20 C35 -1.8(11) . . . . ?
Rh2 C18 C20 C35 -116.2(7) . . . . ?
C13 C18 C20 N8 24.7(8) . . . . ?
C33 C18 C20 N8 -157.8(6) . . . . ?
Rh2 C18 C20 N8 87.8(5) . . . . ?
C13 C18 C20 Rh2 -63.1(5) . . . . ?
C33 C18 C20 Rh2 114.4(7) . . . . ?
C31 N8 C20 C18 90.0(8) . . . . ?
C14 N8 C20 C18 -38.3(7) . . . . ?
C31 N8 C20 C35 -64.7(10) . . . . ?
C14 N8 C20 C35 167.0(7) . . . . ?
C31 N8 C20 Rh2 159.1(6) . . . . ?
C14 N8 C20 Rh2 30.8(5) . . . . ?
C13 Rh2 C20 C18 38.8(4) . . . . ?
C14 Rh2 C20 C18 84.2(5) . . . . ?
C26 Rh2 C20 C18 -109.4(5) . . . . ?
C45 Rh2 C20 C18 -163(3) . . . . ?
C24 Rh2 C20 C18 -151.0(4) . . . . ?
C23 Rh2 C20 C18 175.0(4) . . . . ?
C47 Rh2 C20 C18 -78.8(6) . . . . ?
C18 Rh2 C20 C35 114.5(8) . . . . ?
C13 Rh2 C20 C35 153.3(7) . . . . ?
C14 Rh2 C20 C35 -161.3(7) . . . . ?
C26 Rh2 C20 C35 5.1(7) . . . . ?
C45 Rh2 C20 C35 -49(3) . . . . ?
C24 Rh2 C20 C35 -36.5(7) . . . . ?
C23 Rh2 C20 C35 -70.5(8) . . . . ?
C47 Rh2 C20 C35 35.6(9) . . . . ?
C18 Rh2 C20 N8 -107.6(6) . . . . ?
C13 Rh2 C20 N8 -68.7(4) . . . . ?
C14 Rh2 C20 N8 -23.4(4) . . . . ?
C26 Rh2 C20 N8 143.1(4) . . . . ?
C45 Rh2 C20 N8 89(3) . . . . ?
C24 Rh2 C20 N8 101.4(4) . . . . ?
C23 Rh2 C20 N8 67.4(6) . . . . ?
C47 Rh2 C20 N8 173.6(4) . . . . ?
C22 Rh1 C21 C43 -174.2(5) . . . . ?
C17 Rh1 C21 C43 -70.7(17) . . . . ?
C37 Rh1 C21 C43 -72.5(5) . . . . ?
C19 Rh1 C21 C43 -142.0(5) . . . . ?
C84 Rh1 C21 C43 116.4(6) . . . . ?
C16 Rh1 C21 C43 37.7(4) . . . . ?
C41 Rh1 C21 C43 78.7(5) . . . . ?
C22 Rh1 C21 C84 69.4(6) . . . . ?
C17 Rh1 C21 C84 172.9(15) . . . . ?
C37 Rh1 C21 C84 171.0(4) . . . . ?
C19 Rh1 C21 C84 101.6(4) . . . . ?
C43 Rh1 C21 C84 -116.4(6) . . . . ?
C16 Rh1 C21 C84 -78.7(4) . . . . ?
C41 Rh1 C21 C84 -37.7(4) . . . . ?
C22 Rh1 C21 C69 -49.3(8) . . . . ?
C17 Rh1 C21 C69 54.2(18) . . . . ?
C37 Rh1 C21 C69 52.3(7) . . . . ?
C19 Rh1 C21 C69 -17.1(7) . . . . ?
C84 Rh1 C21 C69 -118.7(8) . . . . ?
C43 Rh1 C21 C69 124.9(8) . . . . ?
C16 Rh1 C21 C69 162.6(7) . . . . ?
C41 Rh1 C21 C69 -156.4(7) . . . . ?
C56 C19 C22 C75 -1.8(10) . . . . ?
N10 C19 C22 C75 -157.6(6) . . . . ?
Rh1 C19 C22 C75 114.6(7) . . . . ?
C56 C19 C22 C17 -178.8(6) . . . . ?
N10 C19 C22 C17 25.4(7) . . . . ?
Rh1 C19 C22 C17 -62.4(5) . . . . ?
C56 C19 C22 Rh1 -116.4(6) . . . . ?
N10 C19 C22 Rh1 87.7(5) . . . . ?
C37 C17 C22 C75 -176.6(7) . . . . ?
C65 C17 C22 C75 11.4(12) . . . . ?
Rh1 C17 C22 C75 -112.9(8) . . . . ?
C37 C17 C22 C19 0.0(7) . . . . ?
C65 C17 C22 C19 -172.0(7) . . . . ?
Rh1 C17 C22 C19 63.7(5) . . . . ?
C37 C17 C22 Rh1 -63.7(4) . . . . ?
C65 C17 C22 Rh1 124.3(7) . . . . ?
C17 Rh1 C22 C75 127.2(8) . . . . ?
C37 Rh1 C22 C75 168.1(7) . . . . ?
C19 Rh1 C22 C75 -118.3(8) . . . . ?
C21 Rh1 C22 C75 -67.4(8) . . . . ?
C84 Rh1 C22 C75 -25.1(7) . . . . ?
C43 Rh1 C22 C75 -149(4) . . . . ?
C16 Rh1 C22 C75 57.0(8) . . . . ?
C41 Rh1 C22 C75 18.1(7) . . . . ?
C17 Rh1 C22 C19 -114.6(6) . . . . ?
C37 Rh1 C22 C19 -73.6(5) . . . . ?
C21 Rh1 C22 C19 50.8(6) . . . . ?
C84 Rh1 C22 C19 93.2(5) . . . . ?
C43 Rh1 C22 C19 -31(5) . . . . ?
C16 Rh1 C22 C19 175.2(5) . . . . ?
C41 Rh1 C22 C19 136.4(4) . . . . ?
C37 Rh1 C22 C17 41.0(4) . . . . ?
C19 Rh1 C22 C17 114.6(6) . . . . ?
C21 Rh1 C22 C17 165.4(4) . . . . ?
C84 Rh1 C22 C17 -152.3(4) . . . . ?
C43 Rh1 C22 C17 83(5) . . . . ?
C16 Rh1 C22 C17 -70.2(6) . . . . ?
C41 Rh1 C22 C17 -109.1(4) . . . . ?
C18 Rh2 C23 C24 96(3) . . . . ?
C13 Rh2 C23 C24 165.3(4) . . . . ?
C20 Rh2 C23 C24 59.0(6) . . . . ?
C14 Rh2 C23 C24 129.1(4) . . . . ?
C26 Rh2 C23 C24 -38.4(4) . . . . ?
C45 Rh2 C23 C24 -117.3(7) . . . . ?
C47 Rh2 C23 C24 -80.3(5) . . . . ?
C18 Rh2 C23 C45 -147(3) . . . . ?
C13 Rh2 C23 C45 -77.3(6) . . . . ?
C20 Rh2 C23 C45 176.4(4) . . . . ?
C14 Rh2 C23 C45 -113.5(5) . . . . ?
C26 Rh2 C23 C45 78.9(5) . . . . ?
C24 Rh2 C23 C45 117.3(7) . . . . ?
C47 Rh2 C23 C45 37.0(4) . . . . ?
C18 Rh2 C23 C50 -25(4) . . . . ?
C13 Rh2 C23 C50 44.2(9) . . . . ?
C20 Rh2 C23 C50 -62.1(9) . . . . ?
C14 Rh2 C23 C50 8.0(8) . . . . ?
C26 Rh2 C23 C50 -159.6(8) . . . . ?
C45 Rh2 C23 C50 121.5(10) . . . . ?
C24 Rh2 C23 C50 -121.1(9) . . . . ?
C47 Rh2 C23 C50 158.6(9) . . . . ?
C45 C23 C24 C26 -0.5(8) . . . . ?
C50 C23 C24 C26 -177.2(7) . . . . ?
Rh2 C23 C24 C26 60.7(5) . . . . ?
C45 C23 C24 C51 177.7(7) . . . . ?
C50 C23 C24 C51 1.0(12) . . . . ?
Rh2 C23 C24 C51 -121.0(7) . . . . ?
C45 C23 C24 Rh2 -61.2(5) . . . . ?
C50 C23 C24 Rh2 122.0(8) . . . . ?
C18 Rh2 C24 C23 -171.3(5) . . . . ?
C13 Rh2 C24 C23 -75.6(18) . . . . ?
C20 Rh2 C24 C23 -140.6(4) . . . . ?
C14 Rh2 C24 C23 -70.6(5) . . . . ?
C26 Rh2 C24 C23 116.8(6) . . . . ?
C45 Rh2 C24 C23 37.9(4) . . . . ?
C47 Rh2 C24 C23 79.5(5) . . . . ?
C18 Rh2 C24 C26 71.9(6) . . . . ?
C13 Rh2 C24 C26 167.6(15) . . . . ?
C20 Rh2 C24 C26 102.6(5) . . . . ?
C14 Rh2 C24 C26 172.5(4) . . . . ?
C45 Rh2 C24 C26 -78.9(5) . . . . ?
C23 Rh2 C24 C26 -116.8(6) . . . . ?
C47 Rh2 C24 C26 -37.3(4) . . . . ?
C18 Rh2 C24 C51 -49.0(9) . . . . ?
C13 Rh2 C24 C51 47(2) . . . . ?
C20 Rh2 C24 C51 -18.3(8) . . . . ?
C14 Rh2 C24 C51 51.7(8) . . . . ?
C26 Rh2 C24 C51 -120.8(9) . . . . ?
C45 Rh2 C24 C51 160.2(8) . . . . ?
C23 Rh2 C24 C51 122.3(9) . . . . ?
C47 Rh2 C24 C51 -158.1(8) . . . . ?
N8 C14 C25 C32 -173.3(6) . . . . ?
C13 C14 C25 C32 -15.1(12) . . . . ?
Rh2 C14 C25 C32 71.5(9) . . . . ?
N8 C14 C25 C71 15.0(10) . . . . ?
C13 C14 C25 C71 173.2(7) . . . . ?
Rh2 C14 C25 C71 -100.2(7) . . . . ?
C23 C24 C26 C47 3.5(8) . . . . ?
C51 C24 C26 C47 -174.8(7) . . . . ?
Rh2 C24 C26 C47 65.7(5) . . . . ?
C23 C24 C26 C78 175.5(7) . . . . ?
C51 C24 C26 C78 -2.8(12) . . . . ?
Rh2 C24 C26 C78 -122.3(7) . . . . ?
C23 C24 C26 Rh2 -62.2(5) . . . . ?
C51 C24 C26 Rh2 119.5(7) . . . . ?
C18 Rh2 C26 C47 105.2(5) . . . . ?
C13 Rh2 C26 C47 67.7(7) . . . . ?
C20 Rh2 C26 C47 149.5(4) . . . . ?
C14 Rh2 C26 C47 -143.1(11) . . . . ?
C45 Rh2 C26 C47 -36.1(5) . . . . ?
C24 Rh2 C26 C47 -116.6(6) . . . . ?
C23 Rh2 C26 C47 -79.1(5) . . . . ?
C18 Rh2 C26 C24 -138.1(4) . . . . ?
C13 Rh2 C26 C24 -175.6(5) . . . . ?
C20 Rh2 C26 C24 -93.9(5) . . . . ?
C14 Rh2 C26 C24 -26.5(14) . . . . ?
C45 Rh2 C26 C24 80.5(5) . . . . ?
C23 Rh2 C26 C24 37.5(4) . . . . ?
C47 Rh2 C26 C24 116.6(6) . . . . ?
C18 Rh2 C26 C78 -17.2(8) . . . . ?
C13 Rh2 C26 C78 -54.7(10) . . . . ?
C20 Rh2 C26 C78 27.1(8) . . . . ?
C14 Rh2 C26 C78 94.5(14) . . . . ?
C45 Rh2 C26 C78 -158.5(8) . . . . ?
C24 Rh2 C26 C78 120.9(9) . . . . ?
C23 Rh2 C26 C78 158.4(8) . . . . ?
C47 Rh2 C26 C78 -122.4(9) . . . . ?
C18 C13 C30 C54 113.6(8) . . . . ?
C14 C13 C30 C54 -59.5(10) . . . . ?
Rh2 C13 C30 C54 -152.7(6) . . . . ?
C18 C13 C30 C80 -67.2(10) . . . . ?
C14 C13 C30 C80 119.8(8) . . . . ?
Rh2 C13 C30 C80 26.5(10) . . . . ?
C14 N8 C31 O6 -16.1(10) . . . . ?
C20 N8 C31 O6 -134.0(8) . . . . ?
C14 N8 C31 C27 169.3(6) . . . . ?
C20 N8 C31 C27 51.4(9) . . . . ?
C71 C25 C32 C55 -2.7(11) . . . . ?
C14 C25 C32 C55 -174.6(7) . . . . ?
C38 N7 C33 O3 -176.4(7) . . . . ?
C82 N7 C33 O3 0.9(10) . . . . ?
C38 N7 C33 C18 3.0(9) . . . . ?
C82 N7 C33 C18 -179.7(6) . . . . ?
C13 C18 C33 O3 -4.3(12) . . . . ?
C20 C18 C33 O3 178.9(7) . . . . ?
Rh2 C18 C33 O3 -95.3(8) . . . . ?
C13 C18 C33 N7 176.3(7) . . . . ?
C20 C18 C33 N7 -0.5(10) . . . . ?
Rh2 C18 C33 N7 85.3(7) . . . . ?
C18 C20 C35 C58 177.9(7) . . . . ?
N8 C20 C35 C58 -30.5(11) . . . . ?
Rh2 C20 C35 C58 94.4(8) . . . . ?
C18 C20 C35 C38 1.7(10) . . . . ?
N8 C20 C35 C38 153.3(6) . . . . ?
Rh2 C20 C35 C38 -81.8(8) . . . . ?
C22 C17 C37 N10 -24.7(7) . . . . ?
C65 C17 C37 N10 147.3(7) . . . . ?
Rh1 C17 C37 N10 -87.2(5) . . . . ?
C22 C17 C37 C28 169.4(7) . . . . ?
C65 C17 C37 C28 -18.6(12) . . . . ?
Rh1 C17 C37 C28 106.8(7) . . . . ?
C22 C17 C37 Rh1 62.5(4) . . . . ?
C65 C17 C37 Rh1 -125.5(7) . . . . ?
C48 N10 C37 C17 -87.0(8) . . . . ?
C19 N10 C37 C17 37.8(6) . . . . ?
C48 N10 C37 C28 80.2(9) . . . . ?
C19 N10 C37 C28 -154.9(6) . . . . ?
C48 N10 C37 Rh1 -156.1(6) . . . . ?
C19 N10 C37 Rh1 -31.3(4) . . . . ?
C73 C28 C37 C17 1.0(12) . . . . ?
C40 C28 C37 C17 -175.6(7) . . . . ?
C73 C28 C37 N10 -163.6(7) . . . . ?
C40 C28 C37 N10 19.8(10) . . . . ?
C73 C28 C37 Rh1 83.6(8) . . . . ?
C40 C28 C37 Rh1 -92.9(7) . . . . ?
C22 Rh1 C37 C17 -41.4(4) . . . . ?
C19 Rh1 C37 C17 -85.9(4) . . . . ?
C21 Rh1 C37 C17 179.5(4) . . . . ?
C84 Rh1 C37 C17 -153.5(11) . . . . ?
C43 Rh1 C37 C17 141.2(4) . . . . ?
C16 Rh1 C37 C17 99.9(5) . . . . ?
C41 Rh1 C37 C17 69.3(7) . . . . ?
C22 Rh1 C37 N10 67.9(4) . . . . ?
C17 Rh1 C37 N10 109.3(6) . . . . ?
C19 Rh1 C37 N10 23.4(4) . . . . ?
C21 Rh1 C37 N10 -71.2(5) . . . . ?
C84 Rh1 C37 N10 -44.2(14) . . . . ?
C43 Rh1 C37 N10 -109.6(4) . . . . ?
C16 Rh1 C37 N10 -150.8(4) . . . . ?
C41 Rh1 C37 N10 178.6(5) . . . . ?
C22 Rh1 C37 C28 -165.2(6) . . . . ?
C17 Rh1 C37 C28 -123.7(7) . . . . ?
C19 Rh1 C37 C28 150.4(6) . . . . ?
C21 Rh1 C37 C28 55.8(7) . . . . ?
C84 Rh1 C37 C28 82.8(14) . . . . ?
C43 Rh1 C37 C28 17.4(6) . . . . ?
C16 Rh1 C37 C28 -23.8(7) . . . . ?
C41 Rh1 C37 C28 -54.4(8) . . . . ?
C33 N7 C38 C70 174.7(6) . . . . ?
C82 N7 C38 C70 -2.5(10) . . . . ?
C33 N7 C38 C35 -3.2(10) . . . . ?
C82 N7 C38 C35 179.6(6) . . . . ?
C58 C35 C38 C70 6.3(10) . . . . ?
C20 C35 C38 C70 -177.3(6) . . . . ?
C58 C35 C38 N7 -175.8(6) . . . . ?
C20 C35 C38 N7 0.7(10) . . . . ?
C52 C39 C40 C28 -1.5(12) . . . . ?
C73 C28 C40 C39 3.2(11) . . . . ?
C37 C28 C40 C39 -180.0(7) . . . . ?
C43 C16 C41 C84 2.5(9) . . . . ?
C53 C16 C41 C84 176.4(7) . . . . ?
Rh1 C16 C41 C84 -59.0(5) . . . . ?
C43 C16 C41 C59 -174.9(7) . . . . ?
C53 C16 C41 C59 -1.0(13) . . . . ?
Rh1 C16 C41 C59 123.6(8) . . . . ?
C43 C16 C41 Rh1 61.4(5) . . . . ?
C53 C16 C41 Rh1 -124.6(8) . . . . ?
C22 Rh1 C41 C16 143.1(5) . . . . ?
C17 Rh1 C41 C16 94.3(5) . . . . ?
C37 Rh1 C41 C16 46.7(8) . . . . ?
C19 Rh1 C41 C16 -170.5(5) . . . . ?
C21 Rh1 C41 C16 -79.7(5) . . . . ?
C84 Rh1 C41 C16 -119.3(7) . . . . ?
C43 Rh1 C41 C16 -37.8(5) . . . . ?
C22 Rh1 C41 C84 -97.7(5) . . . . ?
C17 Rh1 C41 C84 -146.5(4) . . . . ?
C37 Rh1 C41 C84 165.9(5) . . . . ?
C19 Rh1 C41 C84 -51.2(6) . . . . ?
C21 Rh1 C41 C84 39.6(4) . . . . ?
C43 Rh1 C41 C84 81.5(5) . . . . ?
C16 Rh1 C41 C84 119.3(7) . . . . ?
C22 Rh1 C41 C59 19.7(8) . . . . ?
C17 Rh1 C41 C59 -29.1(8) . . . . ?
C37 Rh1 C41 C59 -76.7(9) . . . . ?
C19 Rh1 C41 C59 66.2(8) . . . . ?
C21 Rh1 C41 C59 157.0(8) . . . . ?
C84 Rh1 C41 C59 117.4(9) . . . . ?
C43 Rh1 C41 C59 -161.1(8) . . . . ?
C16 Rh1 C41 C59 -123.3(9) . . . . ?
C84 C21 C43 C16 -0.2(8) . . . . ?
C69 C21 C43 C16 177.5(7) . . . . ?
Rh1 C21 C43 C16 -62.5(5) . . . . ?
C84 C21 C43 C64 -175.3(7) . . . . ?
C69 C21 C43 C64 2.4(12) . . . . ?
Rh1 C21 C43 C64 122.4(8) . . . . ?
C84 C21 C43 Rh1 62.3(5) . . . . ?
C69 C21 C43 Rh1 -120.0(7) . . . . ?
C41 C16 C43 C21 -1.4(9) . . . . ?
C53 C16 C43 C21 -175.6(7) . . . . ?
Rh1 C16 C43 C21 61.8(5) . . . . ?
C41 C16 C43 C64 173.7(7) . . . . ?
C53 C16 C43 C64 -0.4(12) . . . . ?
Rh1 C16 C43 C64 -123.1(8) . . . . ?
C41 C16 C43 Rh1 -63.2(5) . . . . ?
C53 C16 C43 Rh1 122.6(7) . . . . ?
C22 Rh1 C43 C21 87(5) . . . . ?
C17 Rh1 C43 C21 166.0(4) . . . . ?
C37 Rh1 C43 C21 128.0(4) . . . . ?
C19 Rh1 C43 C21 57.5(6) . . . . ?
C84 Rh1 C43 C21 -39.2(4) . . . . ?
C16 Rh1 C43 C21 -117.7(6) . . . . ?
C41 Rh1 C43 C21 -81.3(5) . . . . ?
C22 Rh1 C43 C16 -156(5) . . . . ?
C17 Rh1 C43 C16 -76.3(6) . . . . ?
C37 Rh1 C43 C16 -114.3(5) . . . . ?
C19 Rh1 C43 C16 175.2(4) . . . . ?
C21 Rh1 C43 C16 117.7(6) . . . . ?
C84 Rh1 C43 C16 78.4(5) . . . . ?
C41 Rh1 C43 C16 36.3(4) . . . . ?
C22 Rh1 C43 C64 -35(5) . . . . ?
C17 Rh1 C43 C64 44.7(9) . . . . ?
C37 Rh1 C43 C64 6.7(8) . . . . ?
C19 Rh1 C43 C64 -63.8(8) . . . . ?
C21 Rh1 C43 C64 -121.3(9) . . . . ?
C84 Rh1 C43 C64 -160.6(8) . . . . ?
C16 Rh1 C43 C64 121.0(9) . . . . ?
C41 Rh1 C43 C64 157.3(8) . . . . ?
C77 C42 C44 C56 0.4(11) . . . . ?
C77 C42 C44 N72 -177.9(7) . . . . ?
C75 N72 C44 C42 177.3(6) . . . . ?
C11 N72 C44 C42 -0.9(10) . . . . ?
C75 N72 C44 C56 -1.0(10) . . . . ?
C11 N72 C44 C56 -179.2(7) . . . . ?
C24 C23 C45 C47 -2.6(8) . . . . ?
C50 C23 C45 C47 174.1(7) . . . . ?
Rh2 C23 C45 C47 -64.1(5) . . . . ?
C24 C23 C45 C81 -176.3(7) . . . . ?
C50 C23 C45 C81 0.4(12) . . . . ?
Rh2 C23 C45 C81 122.2(7) . . . . ?
C24 C23 C45 Rh2 61.5(5) . . . . ?
C50 C23 C45 Rh2 -121.8(8) . . . . ?
C18 Rh2 C45 C47 -68.1(7) . . . . ?
C13 Rh2 C45 C47 -110.8(5) . . . . ?
C20 Rh2 C45 C47 93(3) . . . . ?
C14 Rh2 C45 C47 -158.1(4) . . . . ?
C26 Rh2 C45 C47 36.3(4) . . . . ?
C24 Rh2 C45 C47 79.7(5) . . . . ?
C23 Rh2 C45 C47 117.1(7) . . . . ?
C18 Rh2 C45 C23 174.8(5) . . . . ?
C13 Rh2 C45 C23 132.2(5) . . . . ?
C20 Rh2 C45 C23 -24(3) . . . . ?
C14 Rh2 C45 C23 84.8(5) . . . . ?
C26 Rh2 C45 C23 -80.8(5) . . . . ?
C24 Rh2 C45 C23 -37.3(4) . . . . ?
C47 Rh2 C45 C23 -117.1(7) . . . . ?
C18 Rh2 C45 C81 55.8(9) . . . . ?
C13 Rh2 C45 C81 13.2(8) . . . . ?
C20 Rh2 C45 C81 -143(2) . . . . ?
C14 Rh2 C45 C81 -34.2(8) . . . . ?
C26 Rh2 C45 C81 160.2(8) . . . . ?
C24 Rh2 C45 C81 -156.3(8) . . . . ?
C23 Rh2 C45 C81 -119.0(9) . . . . ?
C47 Rh2 C45 C81 123.9(9) . . . . ?
C24 C26 C47 C45 -5.1(8) . . . . ?
C78 C26 C47 C45 -177.1(7) . . . . ?
Rh2 C26 C47 C45 59.2(5) . . . . ?
C24 C26 C47 C66 175.0(7) . . . . ?
C78 C26 C47 C66 3.0(12) . . . . ?
Rh2 C26 C47 C66 -120.7(7) . . . . ?
C24 C26 C47 Rh2 -64.3(5) . . . . ?
C78 C26 C47 Rh2 123.7(7) . . . . ?
C23 C45 C47 C26 4.7(8) . . . . ?
C81 C45 C47 C26 178.2(7) . . . . ?
Rh2 C45 C47 C26 -58.3(5) . . . . ?
C23 C45 C47 C66 -175.4(7) . . . . ?
C81 C45 C47 C66 -1.9(13) . . . . ?
Rh2 C45 C47 C66 121.6(7) . . . . ?
C23 C45 C47 Rh2 63.0(5) . . . . ?
C81 C45 C47 Rh2 -123.5(8) . . . . ?
C18 Rh2 C47 C26 -98.4(5) . . . . ?
C13 Rh2 C47 C26 -146.4(4) . . . . ?
C20 Rh2 C47 C26 -50.4(7) . . . . ?
C14 Rh2 C47 C26 163.2(5) . . . . ?
C45 Rh2 C47 C26 119.4(7) . . . . ?
C24 Rh2 C47 C26 38.7(4) . . . . ?
C23 Rh2 C47 C26 81.2(5) . . . . ?
C18 Rh2 C47 C45 142.1(5) . . . . ?
C13 Rh2 C47 C45 94.2(5) . . . . ?
C20 Rh2 C47 C45 -169.8(5) . . . . ?
C14 Rh2 C47 C45 43.8(8) . . . . ?
C26 Rh2 C47 C45 -119.4(7) . . . . ?
C24 Rh2 C47 C45 -80.7(5) . . . . ?
C23 Rh2 C47 C45 -38.3(5) . . . . ?
C18 Rh2 C47 C66 20.7(8) . . . . ?
C13 Rh2 C47 C66 -27.3(8) . . . . ?
C20 Rh2 C47 C66 68.8(9) . . . . ?
C14 Rh2 C47 C66 -77.7(9) . . . . ?
C26 Rh2 C47 C66 119.1(9) . . . . ?
C45 Rh2 C47 C66 -121.4(9) . . . . ?
C24 Rh2 C47 C66 157.8(8) . . . . ?
C23 Rh2 C47 C66 -159.7(8) . . . . ?
C19 N10 C48 O5 25.0(11) . . . . ?
C37 N10 C48 O5 139.8(7) . . . . ?
C19 N10 C48 C4 -157.1(7) . . . . ?
C37 N10 C48 C4 -42.3(10) . . . . ?
C77 C46 C49 C56 0.1(12) . . . . ?
C40 C39 C52 C68 0.0(12) . . . . ?
C80 C30 C54 C63 1.2(10) . . . . ?
C13 C30 C54 C63 -179.5(7) . . . . ?
C25 C32 C55 C74 1.0(11) . . . . ?
C42 C44 C56 C49 1.0(11) . . . . ?
N72 C44 C56 C49 179.3(7) . . . . ?
C42 C44 C56 C19 178.9(6) . . . . ?
N72 C44 C56 C19 -2.7(10) . . . . ?
C46 C49 C56 C44 -1.2(11) . . . . ?
C46 C49 C56 C19 -179.1(7) . . . . ?
C22 C19 C56 C44 4.0(10) . . . . ?
N10 C19 C56 C44 155.8(7) . . . . ?
Rh1 C19 C56 C44 -77.7(8) . . . . ?
C22 C19 C56 C49 -178.2(7) . . . . ?
N10 C19 C56 C49 -26.4(11) . . . . ?
Rh1 C19 C56 C49 100.1(8) . . . . ?
C38 C35 C58 C61 -4.0(10) . . . . ?
C20 C35 C58 C61 179.9(7) . . . . ?
C65 C36 C60 C67 -0.8(11) . . . . ?
C35 C58 C61 C57 0.6(12) . . . . ?
C70 C57 C61 C58 0.5(12) . . . . ?
C80 C29 C62 C63 -0.9(12) . . . . ?
C29 C62 C63 C54 3.4(12) . . . . ?
C30 C54 C63 C62 -3.5(11) . . . . ?
C60 C36 C65 C12 -1.6(11) . . . . ?
C60 C36 C65 C17 178.7(7) . . . . ?
C79 C12 C65 C36 3.0(11) . . . . ?
C79 C12 C65 C17 -177.4(7) . . . . ?
C37 C17 C65 C36 -64.5(10) . . . . ?
C22 C17 C65 C36 105.6(9) . . . . ?
Rh1 C17 C65 C36 -160.7(6) . . . . ?
C37 C17 C65 C12 115.9(8) . . . . ?
C22 C17 C65 C12 -74.0(10) . . . . ?
Rh1 C17 C65 C12 19.7(10) . . . . ?
C36 C60 C67 C79 1.9(12) . . . . ?
C39 C52 C68 C73 -0.2(12) . . . . ?
N7 C38 C70 C57 176.7(7) . . . . ?
C35 C38 C70 C57 -5.3(11) . . . . ?
C61 C57 C70 C38 2.0(11) . . . . ?
C74 C34 C71 C25 -2.0(12) . . . . ?
C32 C25 C71 C34 3.2(11) . . . . ?
C14 C25 C71 C34 175.3(7) . . . . ?
C52 C68 C73 C28 1.9(12) . . . . ?
C40 C28 C73 C68 -3.4(11) . . . . ?
C37 C28 C73 C68 -180.0(7) . . . . ?
C71 C34 C74 C55 0.2(12) . . . . ?
C32 C55 C74 C34 0.3(11) . . . . ?
C44 N72 C75 O9 -176.2(6) . . . . ?
C11 N72 C75 O9 2.1(9) . . . . ?
C44 N72 C75 C22 3.1(9) . . . . ?
C11 N72 C75 C22 -178.6(6) . . . . ?
C19 C22 C75 O9 177.5(7) . . . . ?
C17 C22 C75 O9 -6.3(12) . . . . ?
Rh1 C22 C75 O9 -95.4(8) . . . . ?
C19 C22 C75 N72 -1.7(10) . . . . ?
C17 C22 C75 N72 174.4(7) . . . . ?
Rh1 C22 C75 N72 85.4(7) . . . . ?
C44 C42 C77 C46 -1.6(11) . . . . ?
C49 C46 C77 C42 1.3(12) . . . . ?
C65 C12 C79 C67 -1.9(12) . . . . ?
C60 C67 C79 C12 -0.6(12) . . . . ?
C62 C29 C80 C30 -1.4(12) . . . . ?
C54 C30 C80 C29 1.2(11) . . . . ?
C13 C30 C80 C29 -178.0(7) . . . . ?
C16 C41 C84 C21 -2.6(8) . . . . ?
C59 C41 C84 C21 174.9(6) . . . . ?
Rh1 C41 C84 C21 -62.6(4) . . . . ?
C16 C41 C84 C76 -177.0(7) . . . . ?
C59 C41 C84 C76 0.5(12) . . . . ?
Rh1 C41 C84 C76 123.0(7) . . . . ?
C16 C41 C84 Rh1 60.0(5) . . . . ?
C59 C41 C84 Rh1 -122.5(7) . . . . ?
C43 C21 C84 C41 1.7(8) . . . . ?
C69 C21 C84 C41 -176.1(6) . . . . ?
Rh1 C21 C84 C41 64.9(5) . . . . ?
C43 C21 C84 C76 176.3(7) . . . . ?
C69 C21 C84 C76 -1.5(11) . . . . ?
Rh1 C21 C84 C76 -120.5(7) . . . . ?
C43 C21 C84 Rh1 -63.2(5) . . . . ?
C69 C21 C84 Rh1 118.9(6) . . . . ?
C22 Rh1 C84 C41 104.7(5) . . . . ?
C17 Rh1 C84 C41 66.7(7) . . . . ?
C37 Rh1 C84 C41 -149.2(11) . . . . ?
C19 Rh1 C84 C41 148.8(4) . . . . ?
C21 Rh1 C84 C41 -115.7(6) . . . . ?
C43 Rh1 C84 C41 -78.5(5) . . . . ?
C16 Rh1 C84 C41 -35.8(4) . . . . ?
C22 Rh1 C84 C21 -139.5(4) . . . . ?
C17 Rh1 C84 C21 -177.6(5) . . . . ?
C37 Rh1 C84 C21 -33.4(14) . . . . ?
C19 Rh1 C84 C21 -95.4(4) . . . . ?
C43 Rh1 C84 C21 37.2(4) . . . . ?
C16 Rh1 C84 C21 80.0(4) . . . . ?
C41 Rh1 C84 C21 115.7(6) . . . . ?
C22 Rh1 C84 C76 -19.9(8) . . . . ?
C17 Rh1 C84 C76 -58.0(9) . . . . ?
C37 Rh1 C84 C76 86.2(14) . . . . ?
C19 Rh1 C84 C76 24.2(7) . . . . ?
C21 Rh1 C84 C76 119.6(8) . . . . ?
C43 Rh1 C84 C76 156.8(8) . . . . ?
C16 Rh1 C84 C76 -160.4(8) . . . . ?
C41 Rh1 C84 C76 -124.7(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_NH-1031
_database_code_depnum_ccdc_archive 'CCDC 2278045'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yasui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H37 N2 O2 Rh'
_chemical_formula_moiety         'C37 H37 N2 O2 Rh'
_chemical_formula_weight         644.62
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.6227(4)
_cell_length_b                   18.3009(4)
_cell_length_c                   18.5577(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5985.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41880
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      68.23
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672.00
_exptl_absorpt_coefficient_mu    4.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.613

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            63038
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.220
_diffrn_reflns_theta_full        68.240
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5468
_reflns_number_gt                4628
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1171
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5468
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0564P)²+6.3402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh 0.0927 3.6045
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Rh1 Rh 0.398029(16) 0.267540(15) 0.549314(16) 0.03279(12) Uani 1 1 d . . .
O2 O 0.29215(15) 0.20991(15) 0.51862(16) 0.0398(7) Uani 1 1 d . . .
O3 O 0.53198(17) 0.06961(17) 0.27844(17) 0.0547(8) Uani 1 1 d . . .
N5 N 0.56160(19) 0.18937(19) 0.29589(18) 0.0418(8) Uani 1 1 d . . .
N43 N 0.39367(17) 0.20840(19) 0.45215(17) 0.0337(8) Uani 1 1 d . . .
C6 C 0.4813(2) 0.2658(2) 0.3697(2) 0.0341(9) Uani 1 1 d . . .
C7 C 0.3571(2) 0.3501(2) 0.4859(2) 0.0331(9) Uani 1 1 d . . .
C8 C 0.4607(2) 0.1334(2) 0.3656(2) 0.0384(9) Uani 1 1 d . . .
C9 C 0.3356(2) 0.4009(2) 0.3637(2) 0.0346(9) Uani 1 1 d . . .
C10 C 0.2951(2) 0.3955(2) 0.5160(2) 0.0365(9) Uani 1 1 d . . .
C11 C 0.3826(2) 0.3609(2) 0.4186(2) 0.0334(9) Uani 1 1 d . . .
C12 C 0.4841(3) 0.3281(2) 0.6029(2) 0.0447(11) Uani 1 1 d . . .
C13 C 0.4077(2) 0.2496(3) 0.6658(3) 0.0454(11) Uani 1 1 d . . .
C14 C 0.4414(2) 0.2004(2) 0.3925(2) 0.0342(9) Uani 1 1 d . . .
C15 C 0.5184(2) 0.1278(2) 0.3092(2) 0.0432(10) Uani 1 1 d . . .
C16 C 0.3627(2) 0.4508(2) 0.3131(2) 0.0404(10) Uani 1 1 d . . .
H16 H 0.4153 0.4623 0.3123 0.048 Uiso 1 1 calc R . .
C17 C 0.2580(2) 0.3832(2) 0.3597(2) 0.0373(9) Uani 1 1 d . . .
H17 H 0.2380 0.3475 0.3917 0.045 Uiso 1 1 calc R . .
C18 C 0.4641(2) 0.2066(2) 0.6334(2) 0.0410(10) Uani 1 1 d . . .
C19 C 0.2383(3) 0.4670(2) 0.2630(2) 0.0471(11) Uani 1 1 d . . .
H19 H 0.2053 0.4901 0.2296 0.057 Uiso 1 1 calc R . .
C20 C 0.4605(2) 0.3372(2) 0.3923(2) 0.0344(9) Uani 1 1 d . . .
C21 C 0.4193(3) 0.3240(2) 0.6485(2) 0.0469(11) Uani 1 1 d . . .
C22 C 0.5978(2) 0.3146(3) 0.3190(3) 0.0489(11) Uani 1 1 d . . .
H22 H 0.6431 0.3080 0.2920 0.059 Uiso 1 1 calc R . .
C23 C 0.3144(3) 0.4840(2) 0.2638(2) 0.0481(11) Uani 1 1 d . . .
H23 H 0.3341 0.5186 0.2305 0.058 Uiso 1 1 calc R . .
C24 C 0.2106(2) 0.4161(2) 0.3111(2) 0.0431(10) Uani 1 1 d . . .
H24 H 0.1582 0.4039 0.3106 0.052 Uiso 1 1 calc R . .
C25 C 0.2295(2) 0.3665(3) 0.5473(2) 0.0454(11) Uani 1 1 d . . .
H25 H 0.2231 0.3150 0.5505 0.054 Uiso 1 1 calc R . .
C26 C 0.5103(2) 0.2549(2) 0.5916(3) 0.0431(10) Uani 1 1 d . . .
C27 C 0.2737(2) 0.1579(2) 0.3996(2) 0.0442(10) Uani 1 1 d . . .
H27A H 0.2632 0.1068 0.4117 0.053 Uiso 1 1 calc R . .
H27B H 0.3010 0.1602 0.3537 0.053 Uiso 1 1 calc R . .
H27C H 0.2257 0.1847 0.3955 0.053 Uiso 1 1 calc R . .
C28 C 0.3214(2) 0.1916(2) 0.4579(2) 0.0368(9) Uani 1 1 d . . .
C29 C 0.3039(3) 0.4719(2) 0.5169(2) 0.0442(10) Uani 1 1 d . . .
H29 H 0.3487 0.4929 0.4974 0.053 Uiso 1 1 calc R . .
C30 C 0.4306(3) 0.0627(2) 0.3936(3) 0.0505(12) Uani 1 1 d . . .
H30A H 0.4056 0.0710 0.4401 0.061 Uiso 1 1 calc R . .
H30B H 0.4726 0.0281 0.3999 0.061 Uiso 1 1 calc R . .
H30C H 0.3939 0.0426 0.3593 0.061 Uiso 1 1 calc R . .
C31 C 0.5128(2) 0.3928(2) 0.3833(2) 0.0415(10) Uani 1 1 d . . .
H31 H 0.5012 0.4402 0.4010 0.050 Uiso 1 1 calc R . .
C32 C 0.5821(2) 0.3812(2) 0.3492(3) 0.0493(12) Uani 1 1 d . . .
H32 H 0.6184 0.4195 0.3468 0.059 Uiso 1 1 calc R . .
C33 C 0.5475(2) 0.2567(2) 0.3281(2) 0.0399(10) Uani 1 1 d . . .
C34 C 0.6247(3) 0.1821(3) 0.2450(3) 0.0533(12) Uani 1 1 d . . .
H34A H 0.6242 0.2234 0.2114 0.064 Uiso 1 1 calc R . .
H34B H 0.6193 0.1363 0.2181 0.064 Uiso 1 1 calc R . .
H34C H 0.6728 0.1818 0.2716 0.064 Uiso 1 1 calc R . .
C35 C 0.2486(3) 0.5172(3) 0.5457(2) 0.0571(14) Uani 1 1 d . . .
H35 H 0.2558 0.5687 0.5464 0.069 Uiso 1 1 calc R . .
C36 C 0.5765(3) 0.2323(3) 0.5457(3) 0.0650(16) Uani 1 1 d . . .
H36A H 0.6222 0.2290 0.5756 0.078 Uiso 1 1 calc R . .
H36B H 0.5845 0.2686 0.5076 0.078 Uiso 1 1 calc R . .
H36C H 0.5661 0.1846 0.5239 0.078 Uiso 1 1 calc R . .
C37 C 0.1828(3) 0.4869(3) 0.5735(3) 0.0642(15) Uani 1 1 d . . .
H37 H 0.1442 0.5177 0.5924 0.077 Uiso 1 1 calc R . .
C38 C 0.3759(3) 0.3886(3) 0.6783(3) 0.0742(17) Uani 1 1 d . . .
H38A H 0.4010 0.4064 0.7220 0.089 Uiso 1 1 calc R . .
H38B H 0.3240 0.3736 0.6898 0.089 Uiso 1 1 calc R . .
H38C H 0.3747 0.4278 0.6422 0.089 Uiso 1 1 calc R . .
C39 C 0.1734(3) 0.4130(3) 0.5739(3) 0.0602(14) Uani 1 1 d . . .
H39 H 0.1277 0.3928 0.5925 0.072 Uiso 1 1 calc R . .
C40 C 0.5214(3) 0.3973(3) 0.5769(3) 0.0740(17) Uani 1 1 d . . .
H40A H 0.4860 0.4242 0.5459 0.089 Uiso 1 1 calc R . .
H40B H 0.5672 0.3851 0.5496 0.089 Uiso 1 1 calc R . .
H40C H 0.5350 0.4278 0.6184 0.089 Uiso 1 1 calc R . .
C41 C 0.3422(3) 0.2221(3) 0.7100(3) 0.0660(15) Uani 1 1 d . . .
H41A H 0.3567 0.2210 0.7610 0.079 Uiso 1 1 calc R . .
H41B H 0.3285 0.1728 0.6942 0.079 Uiso 1 1 calc R . .
H41C H 0.2986 0.2548 0.7037 0.079 Uiso 1 1 calc R . .
C42 C 0.4759(3) 0.1258(2) 0.6424(3) 0.0652(15) Uani 1 1 d . . .
H42A H 0.4982 0.1056 0.5983 0.078 Uiso 1 1 calc R . .
H42B H 0.4270 0.1021 0.6516 0.078 Uiso 1 1 calc R . .
H42C H 0.5102 0.1169 0.6830 0.078 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 2.046(4) . ?
Rh1 N43 2.105(3) . ?
Rh1 C12 2.126(4) . ?
Rh1 C26 2.141(4) . ?
Rh1 C21 2.145(4) . ?
Rh1 C13 2.193(5) . ?
Rh1 O2 2.218(3) . ?
Rh1 C18 2.243(4) . ?
Rh1 C28 2.575(4) . ?
O2 C28 1.284(5) . ?
O3 C15 1.231(5) . ?
N5 C15 1.382(6) . ?
N5 C33 1.392(5) . ?
N5 C34 1.464(5) . ?
N43 C28 1.314(5) . ?
N43 C14 1.398(5) . ?
C6 C33 1.409(6) . ?
C6 C20 1.420(5) . ?
C6 C14 1.450(5) . ?
C7 C11 1.344(6) . ?
C7 C10 1.481(5) . ?
C8 C14 1.368(5) . ?
C8 C15 1.463(6) . ?
C8 C30 1.492(6) . ?
C9 C16 1.394(5) . ?
C9 C17 1.406(5) . ?
C9 C11 1.503(5) . ?
C10 C25 1.399(6) . ?
C10 C29 1.408(6) . ?
C11 C20 1.520(5) . ?
C12 C21 1.423(6) . ?
C12 C26 1.432(6) . ?
C12 C40 1.507(6) . ?
C13 C18 1.403(6) . ?
C13 C21 1.414(6) . ?
C13 C41 1.504(7) . ?
C16 C23 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C24 1.370(6) . ?
C17 H17 0.9500 . ?
C18 C26 1.430(6) . ?
C18 C42 1.503(6) . ?
C19 C23 1.377(6) . ?
C19 C24 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C31 1.383(5) . ?
C21 C38 1.513(6) . ?
C22 C32 1.369(6) . ?
C22 C33 1.393(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C39 1.395(6) . ?
C25 H25 0.9500 . ?
C26 C36 1.504(6) . ?
C27 C28 1.502(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C35 1.387(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.385(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.363(7) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C7 Rh1 N43 82.79(14) . . ?
C7 Rh1 C12 97.82(15) . . ?
N43 Rh1 C12 134.04(16) . . ?
C7 Rh1 C26 128.06(16) . . ?
N43 Rh1 C26 106.99(15) . . ?
C12 Rh1 C26 39.22(16) . . ?
C7 Rh1 C21 101.48(16) . . ?
N43 Rh1 C21 171.84(15) . . ?
C12 Rh1 C21 38.92(17) . . ?
C26 Rh1 C21 64.89(17) . . ?
C7 Rh1 C13 134.79(17) . . ?
N43 Rh1 C13 140.38(16) . . ?
C12 Rh1 C13 63.96(17) . . ?
C26 Rh1 C13 63.29(17) . . ?
C21 Rh1 C13 38.05(17) . . ?
C7 Rh1 O2 84.65(13) . . ?
N43 Rh1 O2 60.31(11) . . ?
C12 Rh1 O2 165.58(15) . . ?
C26 Rh1 O2 145.11(14) . . ?
C21 Rh1 O2 126.66(16) . . ?
C13 Rh1 O2 104.33(14) . . ?
C7 Rh1 C18 161.78(15) . . ?
N43 Rh1 C18 111.03(14) . . ?
C12 Rh1 C18 64.11(15) . . ?
C26 Rh1 C18 37.99(16) . . ?
C21 Rh1 C18 63.40(16) . . ?
C13 Rh1 C18 36.85(16) . . ?
O2 Rh1 C18 112.25(13) . . ?
C7 Rh1 C28 80.48(14) . . ?
N43 Rh1 C28 30.55(12) . . ?
C12 Rh1 C28 164.51(16) . . ?
C26 Rh1 C28 131.89(15) . . ?
C21 Rh1 C28 156.57(16) . . ?
C13 Rh1 C28 127.56(16) . . ?
O2 Rh1 C28 29.91(11) . . ?
C18 Rh1 C28 117.51(14) . . ?
C28 O2 Rh1 90.6(2) . . ?
C15 N5 C33 123.2(3) . . ?
C15 N5 C34 117.3(4) . . ?
C33 N5 C34 119.5(4) . . ?
C28 N43 C14 128.5(3) . . ?
C28 N43 Rh1 94.9(3) . . ?
C14 N43 Rh1 135.2(3) . . ?
C33 C6 C20 118.9(4) . . ?
C33 C6 C14 117.6(4) . . ?
C20 C6 C14 123.2(4) . . ?
C11 C7 C10 121.0(3) . . ?
C11 C7 Rh1 121.7(3) . . ?
C10 C7 Rh1 117.2(3) . . ?
C14 C8 C15 119.8(4) . . ?
C14 C8 C30 124.2(4) . . ?
C15 C8 C30 115.9(4) . . ?
C16 C9 C17 116.7(4) . . ?
C16 C9 C11 125.9(4) . . ?
C17 C9 C11 117.3(3) . . ?
C25 C10 C29 117.6(4) . . ?
C25 C10 C7 123.6(4) . . ?
C29 C10 C7 118.7(4) . . ?
C7 C11 C9 121.2(3) . . ?
C7 C11 C20 124.0(4) . . ?
C9 C11 C20 114.8(3) . . ?
C21 C12 C26 107.3(4) . . ?
C21 C12 C40 125.7(5) . . ?
C26 C12 C40 126.8(5) . . ?
C21 C12 Rh1 71.3(2) . . ?
C26 C12 Rh1 71.0(2) . . ?
C40 C12 Rh1 126.8(3) . . ?
C18 C13 C21 109.9(4) . . ?
C18 C13 C41 126.2(5) . . ?
C21 C13 C41 123.8(5) . . ?
C18 C13 Rh1 73.5(3) . . ?
C21 C13 Rh1 69.1(3) . . ?
C41 C13 Rh1 121.9(3) . . ?
C8 C14 N43 122.2(4) . . ?
C8 C14 C6 120.8(4) . . ?
N43 C14 C6 115.9(4) . . ?
O3 C15 N5 121.1(4) . . ?
O3 C15 C8 121.8(4) . . ?
N5 C15 C8 117.0(4) . . ?
C23 C16 C9 121.3(4) . . ?
C23 C16 H16 119.4 . . ?
C9 C16 H16 119.4 . . ?
C24 C17 C9 121.8(4) . . ?
C24 C17 H17 119.1 . . ?
C9 C17 H17 119.1 . . ?
C13 C18 C26 106.8(4) . . ?
C13 C18 C42 127.1(4) . . ?
C26 C18 C42 126.2(4) . . ?
C13 C18 Rh1 69.6(2) . . ?
C26 C18 Rh1 67.1(2) . . ?
C42 C18 Rh1 129.7(3) . . ?
C23 C19 C24 119.4(4) . . ?
C23 C19 H19 120.3 . . ?
C24 C19 H19 120.3 . . ?
C31 C20 C6 118.0(4) . . ?
C31 C20 C11 115.5(3) . . ?
C6 C20 C11 126.1(3) . . ?
C13 C21 C12 107.5(4) . . ?
C13 C21 C38 126.7(5) . . ?
C12 C21 C38 125.6(5) . . ?
C13 C21 Rh1 72.8(3) . . ?
C12 C21 Rh1 69.8(2) . . ?
C38 C21 Rh1 127.0(3) . . ?
C32 C22 C33 119.9(4) . . ?
C32 C22 H22 120.0 . . ?
C33 C22 H22 120.0 . . ?
C19 C23 C16 120.4(4) . . ?
C19 C23 H23 119.8 . . ?
C16 C23 H23 119.8 . . ?
C17 C24 C19 120.4(4) . . ?
C17 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C39 C25 C10 120.0(5) . . ?
C39 C25 H25 120.0 . . ?
C10 C25 H25 120.0 . . ?
C18 C26 C12 108.4(4) . . ?
C18 C26 C36 125.4(4) . . ?
C12 C26 C36 126.2(5) . . ?
C18 C26 Rh1 74.9(2) . . ?
C12 C26 Rh1 69.8(2) . . ?
C36 C26 Rh1 122.7(3) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 N43 113.5(4) . . ?
O2 C28 C27 120.9(4) . . ?
N43 C28 C27 125.5(4) . . ?
O2 C28 Rh1 59.4(2) . . ?
N43 C28 Rh1 54.5(2) . . ?
C27 C28 Rh1 171.6(3) . . ?
C35 C29 C10 121.4(4) . . ?
C35 C29 H29 119.3 . . ?
C10 C29 H29 119.3 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C31 C32 121.9(4) . . ?
C20 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C22 C32 C31 120.0(4) . . ?
C22 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N5 C33 C22 120.6(4) . . ?
N5 C33 C6 119.2(4) . . ?
C22 C33 C6 120.2(4) . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C29 119.5(5) . . ?
C37 C35 H35 120.2 . . ?
C29 C35 H35 120.2 . . ?
C26 C36 H36A 109.5 . . ?
C26 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C26 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C35 120.1(5) . . ?
C39 C37 H37 120.0 . . ?
C35 C37 H37 120.0 . . ?
C21 C38 H38A 109.5 . . ?
C21 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C21 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C25 121.2(5) . . ?
C37 C39 H39 119.4 . . ?
C25 C39 H39 119.4 . . ?
C12 C40 H40A 109.5 . . ?
C12 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C12 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C41 H41A 109.5 . . ?
C13 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C13 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C42 H42A 109.5 . . ?
C18 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C18 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 Rh1 O2 C28 80.2(2) . . . . ?
N43 Rh1 O2 C28 -4.5(2) . . . . ?
C12 Rh1 O2 C28 -179.2(5) . . . . ?
C26 Rh1 O2 C28 -81.3(3) . . . . ?
C21 Rh1 O2 C28 -179.5(2) . . . . ?
C13 Rh1 O2 C28 -144.9(2) . . . . ?
C18 Rh1 O2 C28 -106.8(2) . . . . ?
C7 Rh1 N43 C28 -83.5(3) . . . . ?
C12 Rh1 N43 C28 -177.4(2) . . . . ?
C26 Rh1 N43 C28 148.9(3) . . . . ?
C21 Rh1 N43 C28 154.4(10) . . . . ?
C13 Rh1 N43 C28 80.4(3) . . . . ?
O2 Rh1 N43 C28 4.5(2) . . . . ?
C18 Rh1 N43 C28 108.8(3) . . . . ?
C7 Rh1 N43 C14 83.7(4) . . . . ?
C12 Rh1 N43 C14 -10.2(5) . . . . ?
C26 Rh1 N43 C14 -43.9(4) . . . . ?
C21 Rh1 N43 C14 -38.4(13) . . . . ?
C13 Rh1 N43 C14 -112.4(4) . . . . ?
O2 Rh1 N43 C14 171.7(4) . . . . ?
C18 Rh1 N43 C14 -84.0(4) . . . . ?
C28 Rh1 N43 C14 167.2(5) . . . . ?
N43 Rh1 C7 C11 -40.3(3) . . . . ?
C12 Rh1 C7 C11 93.3(3) . . . . ?
C26 Rh1 C7 C11 65.7(4) . . . . ?
C21 Rh1 C7 C11 132.7(3) . . . . ?
C13 Rh1 C7 C11 154.1(3) . . . . ?
O2 Rh1 C7 C11 -101.0(3) . . . . ?
C18 Rh1 C7 C11 100.3(6) . . . . ?
C28 Rh1 C7 C11 -71.1(3) . . . . ?
N43 Rh1 C7 C10 136.7(3) . . . . ?
C12 Rh1 C7 C10 -89.7(3) . . . . ?
C26 Rh1 C7 C10 -117.4(3) . . . . ?
C21 Rh1 C7 C10 -50.4(3) . . . . ?
C13 Rh1 C7 C10 -28.9(4) . . . . ?
O2 Rh1 C7 C10 76.0(3) . . . . ?
C18 Rh1 C7 C10 -82.7(6) . . . . ?
C28 Rh1 C7 C10 105.9(3) . . . . ?
C11 C7 C10 C25 127.5(4) . . . . ?
Rh1 C7 C10 C25 -49.5(5) . . . . ?
C11 C7 C10 C29 -56.1(5) . . . . ?
Rh1 C7 C10 C29 126.9(3) . . . . ?
C10 C7 C11 C9 -19.6(6) . . . . ?
Rh1 C7 C11 C9 157.3(3) . . . . ?
C10 C7 C11 C20 158.0(4) . . . . ?
Rh1 C7 C11 C20 -25.2(5) . . . . ?
C16 C9 C11 C7 140.4(4) . . . . ?
C17 C9 C11 C7 -43.8(5) . . . . ?
C16 C9 C11 C20 -37.3(5) . . . . ?
C17 C9 C11 C20 138.4(4) . . . . ?
C7 Rh1 C12 C21 98.6(3) . . . . ?
N43 Rh1 C12 C21 -173.9(2) . . . . ?
C26 Rh1 C12 C21 -116.7(4) . . . . ?
C13 Rh1 C12 C21 -37.8(2) . . . . ?
O2 Rh1 C12 C21 -0.3(7) . . . . ?
C18 Rh1 C12 C21 -79.0(3) . . . . ?
C28 Rh1 C12 C21 -178.8(5) . . . . ?
C7 Rh1 C12 C26 -144.7(3) . . . . ?
N43 Rh1 C12 C26 -57.2(3) . . . . ?
C21 Rh1 C12 C26 116.7(4) . . . . ?
C13 Rh1 C12 C26 78.9(3) . . . . ?
O2 Rh1 C12 C26 116.4(6) . . . . ?
C18 Rh1 C12 C26 37.7(3) . . . . ?
C28 Rh1 C12 C26 -62.1(6) . . . . ?
C7 Rh1 C12 C40 -22.4(5) . . . . ?
N43 Rh1 C12 C40 65.1(5) . . . . ?
C26 Rh1 C12 C40 122.2(6) . . . . ?
C21 Rh1 C12 C40 -121.1(6) . . . . ?
C13 Rh1 C12 C40 -158.9(5) . . . . ?
O2 Rh1 C12 C40 -121.4(6) . . . . ?
C18 Rh1 C12 C40 160.0(5) . . . . ?
C28 Rh1 C12 C40 60.1(8) . . . . ?
C7 Rh1 C13 C18 -155.1(2) . . . . ?
N43 Rh1 C13 C18 47.7(4) . . . . ?
C12 Rh1 C13 C18 -80.9(3) . . . . ?
C26 Rh1 C13 C18 -36.9(2) . . . . ?
C21 Rh1 C13 C18 -119.6(4) . . . . ?
O2 Rh1 C13 C18 108.1(2) . . . . ?
C28 Rh1 C13 C18 86.9(3) . . . . ?
C7 Rh1 C13 C21 -35.6(3) . . . . ?
N43 Rh1 C13 C21 167.2(2) . . . . ?
C12 Rh1 C13 C21 38.7(3) . . . . ?
C26 Rh1 C13 C21 82.7(3) . . . . ?
O2 Rh1 C13 C21 -132.3(3) . . . . ?
C18 Rh1 C13 C21 119.6(4) . . . . ?
C28 Rh1 C13 C21 -153.6(2) . . . . ?
C7 Rh1 C13 C41 82.1(5) . . . . ?
N43 Rh1 C13 C41 -75.1(5) . . . . ?
C12 Rh1 C13 C41 156.3(5) . . . . ?
C26 Rh1 C13 C41 -159.7(5) . . . . ?
C21 Rh1 C13 C41 117.7(5) . . . . ?
O2 Rh1 C13 C41 -14.7(4) . . . . ?
C18 Rh1 C13 C41 -122.8(5) . . . . ?
C28 Rh1 C13 C41 -35.9(5) . . . . ?
C15 C8 C14 N43 -172.1(3) . . . . ?
C30 C8 C14 N43 3.2(6) . . . . ?
C15 C8 C14 C6 -4.4(6) . . . . ?
C30 C8 C14 C6 170.8(4) . . . . ?
C28 N43 C14 C8 -65.8(6) . . . . ?
Rh1 N43 C14 C8 130.6(4) . . . . ?
C28 N43 C14 C6 126.0(4) . . . . ?
Rh1 N43 C14 C6 -37.6(5) . . . . ?
C33 C6 C14 C8 -9.8(6) . . . . ?
C20 C6 C14 C8 175.7(4) . . . . ?
C33 C6 C14 N43 158.6(4) . . . . ?
C20 C6 C14 N43 -15.9(5) . . . . ?
C33 N5 C15 O3 178.6(4) . . . . ?
C34 N5 C15 O3 -1.2(6) . . . . ?
C33 N5 C15 C8 -6.5(6) . . . . ?
C34 N5 C15 C8 173.7(4) . . . . ?
C14 C8 C15 O3 -172.6(4) . . . . ?
C30 C8 C15 O3 11.8(6) . . . . ?
C14 C8 C15 N5 12.5(6) . . . . ?
C30 C8 C15 N5 -163.1(4) . . . . ?
C17 C9 C16 C23 3.2(6) . . . . ?
C11 C9 C16 C23 178.9(4) . . . . ?
C16 C9 C17 C24 -3.3(6) . . . . ?
C11 C9 C17 C24 -179.4(4) . . . . ?
C21 C13 C18 C26 -2.9(5) . . . . ?
C41 C13 C18 C26 174.8(4) . . . . ?
Rh1 C13 C18 C26 57.0(3) . . . . ?
C21 C13 C18 C42 175.2(4) . . . . ?
C41 C13 C18 C42 -7.1(7) . . . . ?
Rh1 C13 C18 C42 -125.0(4) . . . . ?
C21 C13 C18 Rh1 -59.8(3) . . . . ?
C41 C13 C18 Rh1 117.8(5) . . . . ?
C7 Rh1 C18 C13 72.8(6) . . . . ?
N43 Rh1 C18 C13 -149.7(3) . . . . ?
C12 Rh1 C18 C13 80.4(3) . . . . ?
C26 Rh1 C18 C13 119.4(4) . . . . ?
C21 Rh1 C18 C13 36.8(3) . . . . ?
O2 Rh1 C18 C13 -84.3(3) . . . . ?
C28 Rh1 C18 C13 -116.8(3) . . . . ?
C7 Rh1 C18 C26 -46.6(6) . . . . ?
N43 Rh1 C18 C26 90.9(3) . . . . ?
C12 Rh1 C18 C26 -38.9(3) . . . . ?
C21 Rh1 C18 C26 -82.5(3) . . . . ?
C13 Rh1 C18 C26 -119.4(4) . . . . ?
O2 Rh1 C18 C26 156.3(2) . . . . ?
C28 Rh1 C18 C26 123.8(2) . . . . ?
C7 Rh1 C18 C42 -165.4(5) . . . . ?
N43 Rh1 C18 C42 -27.9(5) . . . . ?
C12 Rh1 C18 C42 -157.8(5) . . . . ?
C26 Rh1 C18 C42 -118.8(5) . . . . ?
C21 Rh1 C18 C42 158.6(5) . . . . ?
C13 Rh1 C18 C42 121.8(6) . . . . ?
O2 Rh1 C18 C42 37.5(5) . . . . ?
C28 Rh1 C18 C42 5.0(5) . . . . ?
C33 C6 C20 C31 -11.2(6) . . . . ?
C14 C6 C20 C31 163.2(4) . . . . ?
C33 C6 C20 C11 162.0(4) . . . . ?
C14 C6 C20 C11 -23.6(6) . . . . ?
C7 C11 C20 C31 -105.6(5) . . . . ?
C9 C11 C20 C31 72.1(5) . . . . ?
C7 C11 C20 C6 81.0(5) . . . . ?
C9 C11 C20 C6 -101.3(5) . . . . ?
C18 C13 C21 C12 1.0(5) . . . . ?
C41 C13 C21 C12 -176.8(4) . . . . ?
Rh1 C13 C21 C12 -61.6(3) . . . . ?
C18 C13 C21 C38 -173.7(4) . . . . ?
C41 C13 C21 C38 8.5(7) . . . . ?
Rh1 C13 C21 C38 123.7(5) . . . . ?
C18 C13 C21 Rh1 62.6(3) . . . . ?
C41 C13 C21 Rh1 -115.2(4) . . . . ?
C26 C12 C21 C13 1.3(5) . . . . ?
C40 C12 C21 C13 -174.1(4) . . . . ?
Rh1 C12 C21 C13 63.5(3) . . . . ?
C26 C12 C21 C38 176.1(4) . . . . ?
C40 C12 C21 C38 0.7(7) . . . . ?
Rh1 C12 C21 C38 -121.7(4) . . . . ?
C26 C12 C21 Rh1 -62.2(3) . . . . ?
C40 C12 C21 Rh1 122.4(4) . . . . ?
C7 Rh1 C21 C13 155.1(3) . . . . ?
N43 Rh1 C21 C13 -84.0(12) . . . . ?
C12 Rh1 C21 C13 -116.7(4) . . . . ?
C26 Rh1 C21 C13 -78.1(3) . . . . ?
O2 Rh1 C21 C13 63.2(3) . . . . ?
C18 Rh1 C21 C13 -35.7(2) . . . . ?
C28 Rh1 C21 C13 62.6(5) . . . . ?
C7 Rh1 C21 C12 -88.2(3) . . . . ?
N43 Rh1 C21 C12 32.7(12) . . . . ?
C26 Rh1 C21 C12 38.6(2) . . . . ?
C13 Rh1 C21 C12 116.7(4) . . . . ?
O2 Rh1 C21 C12 179.9(2) . . . . ?
C18 Rh1 C21 C12 81.0(3) . . . . ?
C28 Rh1 C21 C12 179.2(3) . . . . ?
C7 Rh1 C21 C38 31.7(5) . . . . ?
N43 Rh1 C21 C38 152.7(9) . . . . ?
C12 Rh1 C21 C38 120.0(6) . . . . ?
C26 Rh1 C21 C38 158.6(5) . . . . ?
C13 Rh1 C21 C38 -123.3(6) . . . . ?
O2 Rh1 C21 C38 -60.1(5) . . . . ?
C18 Rh1 C21 C38 -159.0(5) . . . . ?
C28 Rh1 C21 C38 -60.8(7) . . . . ?
C24 C19 C23 C16 -0.6(7) . . . . ?
C9 C16 C23 C19 -1.3(7) . . . . ?
C9 C17 C24 C19 1.5(6) . . . . ?
C23 C19 C24 C17 0.6(7) . . . . ?
C29 C10 C25 C39 4.1(6) . . . . ?
C7 C10 C25 C39 -179.4(4) . . . . ?
C13 C18 C26 C12 3.7(5) . . . . ?
C42 C18 C26 C12 -174.4(4) . . . . ?
Rh1 C18 C26 C12 62.2(3) . . . . ?
C13 C18 C26 C36 -178.1(4) . . . . ?
C42 C18 C26 C36 3.8(7) . . . . ?
Rh1 C18 C26 C36 -119.6(4) . . . . ?
C13 C18 C26 Rh1 -58.5(3) . . . . ?
C42 C18 C26 Rh1 123.4(4) . . . . ?
C21 C12 C26 C18 -3.1(5) . . . . ?
C40 C12 C26 C18 172.3(4) . . . . ?
Rh1 C12 C26 C18 -65.5(3) . . . . ?
C21 C12 C26 C36 178.7(4) . . . . ?
C40 C12 C26 C36 -5.9(7) . . . . ?
Rh1 C12 C26 C36 116.3(5) . . . . ?
C21 C12 C26 Rh1 62.4(3) . . . . ?
C40 C12 C26 Rh1 -122.2(4) . . . . ?
C7 Rh1 C26 C18 163.2(2) . . . . ?
N43 Rh1 C26 C18 -102.6(3) . . . . ?
C12 Rh1 C26 C18 116.6(4) . . . . ?
C21 Rh1 C26 C18 78.3(3) . . . . ?
C13 Rh1 C26 C18 35.8(3) . . . . ?
O2 Rh1 C26 C18 -40.5(4) . . . . ?
C28 Rh1 C26 C18 -81.9(3) . . . . ?
C7 Rh1 C26 C12 46.7(3) . . . . ?
N43 Rh1 C26 C12 140.8(3) . . . . ?
C21 Rh1 C26 C12 -38.3(3) . . . . ?
C13 Rh1 C26 C12 -80.8(3) . . . . ?
O2 Rh1 C26 C12 -157.0(2) . . . . ?
C18 Rh1 C26 C12 -116.6(4) . . . . ?
C28 Rh1 C26 C12 161.5(2) . . . . ?
C7 Rh1 C26 C36 -74.1(4) . . . . ?
N43 Rh1 C26 C36 20.0(4) . . . . ?
C12 Rh1 C26 C36 -120.8(5) . . . . ?
C21 Rh1 C26 C36 -159.1(5) . . . . ?
C13 Rh1 C26 C36 158.4(5) . . . . ?
O2 Rh1 C26 C36 82.2(5) . . . . ?
C18 Rh1 C26 C36 122.6(5) . . . . ?
C28 Rh1 C26 C36 40.7(5) . . . . ?
Rh1 O2 C28 N43 6.9(3) . . . . ?
Rh1 O2 C28 C27 -170.2(3) . . . . ?
C14 N43 C28 O2 -175.8(4) . . . . ?
Rh1 N43 C28 O2 -7.3(4) . . . . ?
C14 N43 C28 C27 1.2(7) . . . . ?
Rh1 N43 C28 C27 169.7(4) . . . . ?
C14 N43 C28 Rh1 -168.5(5) . . . . ?
C7 Rh1 C28 O2 -95.8(2) . . . . ?
N43 Rh1 C28 O2 172.2(4) . . . . ?
C12 Rh1 C28 O2 179.2(5) . . . . ?
C26 Rh1 C28 O2 130.6(3) . . . . ?
C21 Rh1 C28 O2 1.1(5) . . . . ?
C13 Rh1 C28 O2 44.7(3) . . . . ?
C18 Rh1 C28 O2 87.2(3) . . . . ?
C7 Rh1 C28 N43 91.9(3) . . . . ?
C12 Rh1 C28 N43 7.0(7) . . . . ?
C26 Rh1 C28 N43 -41.6(3) . . . . ?
C21 Rh1 C28 N43 -171.1(3) . . . . ?
C13 Rh1 C28 N43 -127.5(3) . . . . ?
O2 Rh1 C28 N43 -172.2(4) . . . . ?
C18 Rh1 C28 N43 -85.0(3) . . . . ?
C7 Rh1 C28 C27 -1(2) . . . . ?
N43 Rh1 C28 C27 -93(2) . . . . ?
C12 Rh1 C28 C27 -86(2) . . . . ?
C26 Rh1 C28 C27 -135(2) . . . . ?
C21 Rh1 C28 C27 96(2) . . . . ?
C13 Rh1 C28 C27 140(2) . . . . ?
O2 Rh1 C28 C27 95(2) . . . . ?
C18 Rh1 C28 C27 -178(2) . . . . ?
C25 C10 C29 C35 -2.0(6) . . . . ?
C7 C10 C29 C35 -178.6(4) . . . . ?
C6 C20 C31 C32 4.1(6) . . . . ?
C11 C20 C31 C32 -169.8(4) . . . . ?
C33 C22 C32 C31 -5.7(7) . . . . ?
C20 C31 C32 C22 4.4(7) . . . . ?
C15 N5 C33 C22 172.7(4) . . . . ?
C34 N5 C33 C22 -7.5(6) . . . . ?
C15 N5 C33 C6 -7.8(6) . . . . ?
C34 N5 C33 C6 172.0(4) . . . . ?
C32 C22 C33 N5 177.9(4) . . . . ?
C32 C22 C33 C6 -1.6(7) . . . . ?
C20 C6 C33 N5 -169.4(4) . . . . ?
C14 C6 C33 N5 15.8(6) . . . . ?
C20 C6 C33 C22 10.1(6) . . . . ?
C14 C6 C33 C22 -164.7(4) . . . . ?
C10 C29 C35 C37 -0.7(7) . . . . ?
C29 C35 C37 C39 1.4(7) . . . . ?
C35 C37 C39 C25 0.8(8) . . . . ?
C10 C25 C39 C37 -3.6(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
