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#$Date: 2023-08-30 01:49:24 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713799
loop_
_publ_author_name
'Podchorodecka, Pamela'
'Dziuk, Błażej'
'Szostak, Roman'
'Szostak, Michal'
'Bisz, Elwira'
_publ_section_title
;
 IPr*Oxa -- A New Class of Sterically-Hindered, Wingtip-Flexible
 N,C-Chelating Oxazole-Donor N-Heterocyclic Carbene Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02255B
_journal_year                    2023
_chemical_formula_sum            'C46 H37 Cl N3 O2 Rh'
_chemical_formula_weight         802.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-18 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.594(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6017(3)
_cell_length_b                   14.4323(3)
_cell_length_c                   12.8068(4)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0900
_cell_measurement_theta_min      3.7170
_cell_volume                     2150.43(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.343
_diffrn_reflns_theta_min         3.738
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+0.8892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3812
_reflns_number_total             4307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02255b2.cif
_cod_data_source_block           B191_EB_auto_a
_cod_original_cell_volume        2150.43(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7713799
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.27710(2) 0.7500 0.31311(3) 0.01993(10) Uani 1 2 d S T P . .
Cl1 Cl 0.14034(9) 0.7500 0.12420(10) 0.0419(3) Uani 1 2 d S T P . .
O1 O 0.6121(2) 0.7500 0.3288(2) 0.0226(6) Uani 1 2 d S T P . .
N1 N 0.4321(2) 0.7500 0.5713(3) 0.0160(6) Uani 1 2 d S T P . .
C1 C 0.4082(3) 0.7500 0.4607(3) 0.0169(7) Uani 1 2 d S T P . .
O2 O 0.0935(2) 0.7500 0.4037(3) 0.0305(7) Uani 1 2 d S T P . .
N2 N 0.5159(3) 0.7500 0.4549(3) 0.0172(6) Uani 1 2 d S T P . .
C2 C 0.5529(3) 0.7500 0.6354(3) 0.0179(7) Uani 1 2 d S T P . .
N3 N 0.4181(3) 0.7500 0.2603(3) 0.0209(7) Uani 1 2 d S T P . .
C3 C 0.6045(3) 0.7500 0.5614(3) 0.0192(8) Uani 1 2 d S T P . .
C4 C 0.3479(3) 0.7500 0.6227(3) 0.0183(7) Uani 1 2 d S T P . .
C5 C 0.3079(2) 0.66490(17) 0.6455(2) 0.0186(5) Uani 1 1 d . . . . .
C6 C 0.2297(2) 0.66710(18) 0.6986(2) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.2024 0.6102 0.7164 0.024 Uiso 1 1 calc R U . . .
C7 C 0.1903(3) 0.7500 0.7264(3) 0.0206(8) Uani 1 2 d S T P . .
C9 C 0.2513(2) 0.50239(17) 0.5727(2) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.3492(2) 0.57330(17) 0.6137(2) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.3697 0.5872 0.5472 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1764(2) 0.50392(19) 0.4599(3) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.1899 0.5457 0.4090 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0821(2) 0.44514(19) 0.4206(3) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.0318 0.4468 0.3432 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0613(2) 0.38433(19) 0.4937(3) 0.0281(6) Uani 1 1 d . . . . .
H12 H -0.0038 0.3446 0.4669 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1352(2) 0.38136(19) 0.6057(3) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.1209 0.3394 0.6560 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2309(2) 0.43962(18) 0.6456(3) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.2822 0.4365 0.7226 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4588(2) 0.53863(17) 0.7067(2) 0.0216(6) Uani 1 1 d . . . . .
C16 C 0.5472(2) 0.50325(19) 0.6782(3) 0.0287(7) Uani 1 1 d . . . . .
H16 H 0.5375 0.5003 0.6010 0.034 Uiso 1 1 calc R U . . .
C17 C 0.6495(3) 0.4721(2) 0.7612(3) 0.0335(7) Uani 1 1 d . . . . .
H17 H 0.7091 0.4489 0.7405 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6640(3) 0.4751(2) 0.8729(3) 0.0357(8) Uani 1 1 d . . . . .
H18 H 0.7332 0.4528 0.9294 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5777(3) 0.5108(2) 0.9036(3) 0.0327(7) Uani 1 1 d . . . . .
H19 H 0.5883 0.5140 0.9810 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4756(2) 0.54173(19) 0.8201(3) 0.0258(6) Uani 1 1 d . . . . .
H20 H 0.4164 0.5654 0.8413 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1059(3) 0.7500 0.7835(4) 0.0251(9) Uani 1 2 d S T P . .
H21A H 0.1066 0.6893 0.8180 0.038 Uiso 0.5 1 calc R U P . .
H21B H 0.0286 0.7628 0.7275 0.038 Uiso 0.5 1 calc R U P . .
H21C H 0.1275 0.7979 0.8423 0.038 Uiso 0.5 1 calc R U P . .
C22 C 0.6039(3) 0.7500 0.7608(3) 0.0225(8) Uani 1 2 d S T P . .
H22A H 0.5552 0.7136 0.7895 0.034 Uiso 0.5 1 calc R U P . .
H22B H 0.6091 0.8138 0.7886 0.034 Uiso 0.5 1 calc R U P . .
H22C H 0.6809 0.7226 0.7872 0.034 Uiso 0.5 1 calc R U P . .
C23 C 0.7289(3) 0.7500 0.5797(4) 0.0256(9) Uani 1 2 d S T P . .
H23A H 0.7502 0.6889 0.5605 0.038 Uiso 0.5 1 calc R U P . .
H23B H 0.7752 0.7639 0.6592 0.038 Uiso 0.5 1 calc R U P . .
H23C H 0.7429 0.7972 0.5315 0.038 Uiso 0.5 1 calc R U P . .
C24 C 0.5144(3) 0.7500 0.3465(3) 0.0197(8) Uani 1 2 d S T P . .
C25 C 0.4526(3) 0.7500 0.1669(3) 0.0204(8) Uani 1 2 d S T P . .
C26 C 0.5713(3) 0.7500 0.2099(3) 0.0241(8) Uani 1 2 d S T P . .
C27 C 0.6364(4) 0.7500 0.1448(4) 0.0320(10) Uani 1 2 d S T P . .
H27 H 0.7180 0.7500 0.1769 0.038 Uiso 1 2 calc R U P . .
C28 C 0.5746(4) 0.7500 0.0301(4) 0.0324(10) Uani 1 2 d S T P . .
H28 H 0.6148 0.7500 -0.0192 0.039 Uiso 1 2 calc R U P . .
C29 C 0.4541(4) 0.7500 -0.0165(4) 0.0307(9) Uani 1 2 d S T P . .
H29 H 0.4148 0.7500 -0.0964 0.037 Uiso 1 2 calc R U P . .
C30 C 0.3907(4) 0.7500 0.0517(4) 0.0274(9) Uani 1 2 d S T P . .
H30 H 0.3091 0.7500 0.0205 0.033 Uiso 1 2 calc R U P . .
C31 C 0.1673(3) 0.7500 0.3702(3) 0.0218(8) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Rh1 C1 95.87(16) . . ?
C31 Rh1 N3 174.98(15) . . ?
C1 Rh1 N3 79.11(13) . . ?
C31 Rh1 Cl1 92.50(13) . . ?
C1 Rh1 Cl1 171.63(11) . . ?
N3 Rh1 Cl1 92.52(9) . . ?
C24 O1 C26 101.9(3) . . ?
C1 N1 C2 111.6(3) . . ?
C1 N1 C4 125.3(3) . . ?
C2 N1 C4 123.0(3) . . ?
N1 C1 N2 103.3(3) . . ?
N1 C1 Rh1 141.6(3) . . ?
N2 C1 Rh1 115.1(3) . . ?
C24 N2 C1 114.7(3) . . ?
C24 N2 C3 132.9(3) . . ?
C1 N2 C3 112.4(3) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 C22 129.8(3) . . ?
N1 C2 C22 123.1(3) . . ?
C24 N3 C25 103.3(3) . . ?
C24 N3 Rh1 110.7(3) . . ?
C25 N3 Rh1 146.0(3) . . ?
C2 C3 N2 105.5(3) . . ?
C2 C3 C23 130.9(4) . . ?
N2 C3 C23 123.6(3) . . ?
C5 C4 C5 122.6(3) . 4_575 ?
C5 C4 N1 118.70(16) . . ?
C5 C4 N1 118.70(16) 4_575 . ?
C6 C5 C4 117.4(2) . . ?
C6 C5 C8 121.6(2) . . ?
C4 C5 C8 121.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C6 118.4(3) 4_575 . ?
C6 C7 C21 120.78(16) 4_575 . ?
C6 C7 C21 120.78(16) . . ?
C10 C9 C14 118.7(2) . . ?
C10 C9 C8 118.8(2) . . ?
C14 C9 C8 122.4(3) . . ?
C15 C8 C5 112.1(2) . . ?
C15 C8 C9 114.7(2) . . ?
C5 C8 C9 110.9(2) . . ?
C15 C8 H8 106.2 . . ?
C5 C8 H8 106.2 . . ?
C9 C8 H8 106.2 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 C8 122.5(2) . . ?
C16 C15 C8 119.5(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.2(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 O1 118.6(3) . . ?
N3 C24 N2 120.4(3) . . ?
O1 C24 N2 120.9(3) . . ?
C30 C25 C26 120.4(4) . . ?
C30 C25 N3 132.2(4) . . ?
C26 C25 N3 107.4(3) . . ?
C27 C26 C25 124.4(4) . . ?
C27 C26 O1 126.9(4) . . ?
C25 C26 O1 108.7(3) . . ?
C28 C27 C26 115.0(4) . . ?
C28 C27 H27 122.5 . . ?
C26 C27 H27 122.5 . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C25 C30 C29 116.6(4) . . ?
C25 C30 H30 121.7 . . ?
C29 C30 H30 121.7 . . ?
O2 C31 Rh1 177.9(3) . . ?
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 C31 1.796(4) . ?
Rh1 C1 1.976(4) . ?
Rh1 N3 2.131(3) . ?
Rh1 Cl1 2.3705(11) . ?
O1 C24 1.336(4) . ?
O1 C26 1.407(5) . ?
N1 C1 1.329(5) . ?
N1 C2 1.425(4) . ?
N1 C4 1.448(4) . ?
C1 N2 1.387(4) . ?
O2 C31 1.165(5) . ?
N2 C24 1.381(5) . ?
N2 C3 1.391(5) . ?
C2 C3 1.340(5) . ?
C2 C22 1.484(5) . ?
N3 C24 1.289(5) . ?
N3 C25 1.420(5) . ?
C3 C23 1.493(5) . ?
C4 C5 1.400(3) . ?
C4 C5 1.400(3) 4_575 ?
C5 C6 1.397(3) . ?
C5 C8 1.532(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C6 1.393(3) 4_575 ?
C7 C21 1.505(5) . ?
C9 C10 1.389(4) . ?
C9 C14 1.394(4) . ?
C9 C8 1.533(3) . ?
C8 C15 1.520(4) . ?
C8 H8 1.0000 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.386(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C30 1.378(6) . ?
C25 C26 1.381(5) . ?
C26 C27 1.376(6) . ?
C27 C28 1.373(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
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
C2 N1 C1 N2 0.000(1) . . . . ?
C4 N1 C1 N2 180.000(1) . . . . ?
C2 N1 C1 Rh1 180.000(1) . . . . ?
C4 N1 C1 Rh1 0.000(2) . . . . ?
N1 C1 N2 C24 180.000(1) . . . . ?
Rh1 C1 N2 C24 0.000(1) . . . . ?
N1 C1 N2 C3 0.000(1) . . . . ?
Rh1 C1 N2 C3 180.000(1) . . . . ?
C1 N1 C2 C3 0.000(1) . . . . ?
C4 N1 C2 C3 180.000(1) . . . . ?
C1 N1 C2 C22 180.000(1) . . . . ?
C4 N1 C2 C22 0.000(2) . . . . ?
N1 C2 C3 N2 0.000(1) . . . . ?
C22 C2 C3 N2 180.000(1) . . . . ?
N1 C2 C3 C23 180.000(1) . . . . ?
C22 C2 C3 C23 0.000(2) . . . . ?
C24 N2 C3 C2 180.000(1) . . . . ?
C1 N2 C3 C2 0.000(1) . . . . ?
C24 N2 C3 C23 0.000(2) . . . . ?
C1 N2 C3 C23 180.000(1) . . . . ?
C1 N1 C4 C5 89.4(3) . . . . ?
C2 N1 C4 C5 -90.6(3) . . . . ?
C1 N1 C4 C5 -89.4(3) . . . 4_575 ?
C2 N1 C4 C5 90.6(3) . . . 4_575 ?
C5 C4 C5 C6 -3.5(5) 4_575 . . . ?
N1 C4 C5 C6 177.8(3) . . . . ?
C5 C4 C5 C8 176.8(2) 4_575 . . . ?
N1 C4 C5 C8 -1.8(5) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C8 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C6 0.8(5) . . . 4_575 ?
C5 C6 C7 C21 179.9(3) . . . . ?
C6 C5 C8 C15 -92.0(3) . . . . ?
C4 C5 C8 C15 87.6(3) . . . . ?
C6 C5 C8 C9 37.6(3) . . . . ?
C4 C5 C8 C9 -142.8(3) . . . . ?
C10 C9 C8 C15 -147.0(2) . . . . ?
C14 C9 C8 C15 36.5(3) . . . . ?
C10 C9 C8 C5 84.8(3) . . . . ?
C14 C9 C8 C5 -91.7(3) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C8 C9 C10 C11 -175.7(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C10 C9 C14 C13 -1.6(4) . . . . ?
C8 C9 C14 C13 175.0(2) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C5 C8 C15 C20 42.4(3) . . . . ?
C9 C8 C15 C20 -85.1(3) . . . . ?
C5 C8 C15 C16 -136.7(2) . . . . ?
C9 C8 C15 C16 95.7(3) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C8 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
C8 C15 C20 C19 -179.0(2) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C25 N3 C24 O1 0.000(1) . . . . ?
Rh1 N3 C24 O1 180.000(0) . . . . ?
C25 N3 C24 N2 180.000(0) . . . . ?
Rh1 N3 C24 N2 0.000(1) . . . . ?
C26 O1 C24 N3 0.000(1) . . . . ?
C26 O1 C24 N2 180.000(1) . . . . ?
C1 N2 C24 N3 0.000(1) . . . . ?
C3 N2 C24 N3 180.000(1) . . . . ?
C1 N2 C24 O1 180.000(1) . . . . ?
C3 N2 C24 O1 0.000(1) . . . . ?
C24 N3 C25 C30 180.000(0) . . . . ?
Rh1 N3 C25 C30 0.000(1) . . . . ?
C24 N3 C25 C26 0.000(1) . . . . ?
Rh1 N3 C25 C26 180.000(1) . . . . ?
C30 C25 C26 C27 0.000(1) . . . . ?
N3 C25 C26 C27 180.000(1) . . . . ?
C30 C25 C26 O1 180.000(0) . . . . ?
N3 C25 C26 O1 0.000(1) . . . . ?
C24 O1 C26 C27 180.000(1) . . . . ?
C24 O1 C26 C25 0.000(0) . . . . ?
C25 C26 C27 C28 0.000(1) . . . . ?
O1 C26 C27 C28 180.000(0) . . . . ?
C26 C27 C28 C29 0.000(1) . . . . ?
C27 C28 C29 C30 0.000(1) . . . . ?
C26 C25 C30 C29 0.000(0) . . . . ?
N3 C25 C30 C29 180.000(1) . . . . ?
C28 C29 C30 C25 0.000(0) . . . . ?
