#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:13:43 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127074.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_7127074
loop_
_publ_author_name
'Xu, Fen'
'Song, Yuan-Yuan'
'Zhu, Wen-Jing'
'Liu, Chun-Sen'
'Lu, Ya-Zhou'
'Du, Miao'
_publ_section_title
;
 Rhodium-catalyzed multiple C-H activation/highly meta-selective
 C-H amination between amidines and alkynes.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11227
_journal_page_last               11230
_journal_paper_doi               10.1039/d0cc04885b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C23 H26 Cl N2 Rh, C7 H5 N'
_chemical_formula_sum            'C30 H31 Cl N3 Rh'
_chemical_formula_weight         571.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-26 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.426(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.7434(11)
_cell_length_b                   9.7093(4)
_cell_length_c                   22.2459(7)
_cell_measurement_reflns_used    4157
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      73.3620
_cell_measurement_theta_min      3.9910
_cell_volume                     5343.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9618
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.166
_diffrn_reflns_theta_min         3.573
_exptl_absorpt_coefficient_mu    6.255
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.660
_refine_diff_density_min         -3.043
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.3161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3832
_reflns_number_total             4744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04885b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7127071--7127077.cif.'
_cod_database_code               7127074
_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.
;
_shelx_estimated_absorpt_t_max   0.368
_shelx_estimated_absorpt_t_min   0.340
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.62537(2) 0.34006(7) 0.24751(4) 0.0388(3) Uani 1 1 d . . . . .
C1 C 0.6400(4) 0.3532(9) 0.1695(5) 0.0398(18) Uani 1 1 d . . . . .
C2 C 0.6196(4) 0.4485(13) 0.1127(6) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.5945 0.5128 0.1056 0.068 Uiso 1 1 calc R . . . .
C3 C 0.6353(4) 0.4513(12) 0.0662(6) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.6199 0.5148 0.0274 0.069 Uiso 1 1 calc R . . . .
C4 C 0.6738(5) 0.3608(11) 0.0768(6) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.6845 0.3637 0.0455 0.062 Uiso 1 1 calc R . . . .
C5 C 0.6965(4) 0.2660(10) 0.1340(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.7228 0.2055 0.1416 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6801(3) 0.2605(9) 0.1808(4) 0.0358(16) Uani 1 1 d . . . . .
C7 C 0.7014(4) 0.1647(9) 0.2428(5) 0.0397(18) Uani 1 1 d . . . . .
C8 C 0.6970(4) 0.0903(10) 0.3397(5) 0.0400(18) Uani 1 1 d . . . . .
C9 C 0.7311(5) 0.1379(9) 0.4141(6) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.7456 0.2262 0.4240 0.058 Uiso 1 1 calc R . . . .
C10 C 0.7432(5) 0.0538(12) 0.4724(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.7649 0.0880 0.5209 0.074 Uiso 1 1 calc R . . . .
C11 C 0.7248(5) -0.0743(12) 0.4610(7) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.7332 -0.1281 0.5013 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6927(5) -0.1284(13) 0.3887(8) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.6796 -0.2179 0.3805 0.077 Uiso 1 1 calc R . . . .
C13 C 0.6807(4) -0.0466(10) 0.3294(7) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.6612 -0.0843 0.2816 0.061 Uiso 1 1 calc R . . . .
C14 C 0.5544(5) 0.2316(14) 0.2187(8) 0.063(3) Uani 1 1 d . . . . .
C15 C 0.5369(5) 0.3441(15) 0.1691(9) 0.070(4) Uani 1 1 d . . . . .
C16 C 0.5561(5) 0.4628(15) 0.2161(9) 0.073(4) Uani 1 1 d . . . . .
C17 C 0.5792(4) 0.4236(12) 0.2903(7) 0.058(3) Uani 1 1 d . . . . .
C18 C 0.5776(4) 0.2773(12) 0.2913(7) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.5412(5) 0.0828(16) 0.1955(10) 0.084(4) Uani 1 1 d . . . . .
H19A H 0.5426 0.0662 0.1541 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.5056 0.0627 0.1810 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.5670 0.0249 0.2367 0.126 Uiso 1 1 calc GR . . . .
C20 C 0.5053(7) 0.344(3) 0.0892(11) 0.127(9) Uani 1 1 d . . . . .
H20A H 0.5100 0.4304 0.0725 0.191 Uiso 1 1 calc GR . . . .
H20B H 0.4678 0.3322 0.0683 0.191 Uiso 1 1 calc GR . . . .
H20C H 0.5169 0.2703 0.0731 0.191 Uiso 1 1 calc GR . . . .
C21 C 0.5487(7) 0.6133(19) 0.1951(13) 0.103(6) Uani 1 1 d . . . . .
H21A H 0.5818 0.6495 0.2063 0.155 Uiso 1 1 calc GR . . . .
H21B H 0.5392 0.6631 0.2230 0.155 Uiso 1 1 calc GR . . . .
H21C H 0.5204 0.6231 0.1426 0.155 Uiso 1 1 calc GR . . . .
C22 C 0.6022(7) 0.5166(17) 0.3563(11) 0.095(6) Uani 1 1 d . . . . .
H22A H 0.6239 0.4638 0.4014 0.143 Uiso 1 1 calc GR . . . .
H22B H 0.5733 0.5600 0.3542 0.143 Uiso 1 1 calc GR . . . .
H22C H 0.6242 0.5858 0.3555 0.143 Uiso 1 1 calc GR . . . .
C23 C 0.5973(6) 0.1873(17) 0.3590(10) 0.081(4) Uani 1 1 d . . . . .
H23A H 0.6075 0.0985 0.3521 0.121 Uiso 1 1 calc GR . . . .
H23B H 0.5689 0.1766 0.3647 0.121 Uiso 1 1 calc GR . . . .
H23C H 0.6280 0.2299 0.4030 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.5886(7) -0.1011(17) 0.4551(10) 0.091(5) Uani 1 1 d . . . . .
C25 C 0.6059(5) -0.0050(12) 0.5164(8) 0.067(3) Uani 1 1 d . . . . .
C26 C 0.6517(5) 0.0660(17) 0.5460(8) 0.076(4) Uani 1 1 d . . . . .
H26 H 0.6728 0.0526 0.5292 0.092 Uiso 1 1 calc R . . . .
C27 C 0.6668(7) 0.1577(17) 0.6012(10) 0.087(5) Uani 1 1 d . . . . .
H27 H 0.6981 0.2091 0.6213 0.104 Uiso 1 1 calc R . . . .
C28 C 0.6373(8) 0.1765(16) 0.6281(9) 0.081(4) Uani 1 1 d . . . . .
H28 H 0.6477 0.2397 0.6659 0.098 Uiso 1 1 calc R . . . .
C29 C 0.5929(10) 0.101(3) 0.5981(14) 0.121(7) Uani 1 1 d . . . . .
H29 H 0.5731 0.1100 0.6172 0.146 Uiso 1 1 calc R . . . .
C30 C 0.5752(8) 0.012(2) 0.5427(13) 0.107(6) Uani 1 1 d . . . . .
H30 H 0.5433 -0.0366 0.5222 0.128 Uiso 1 1 calc R . . . .
Cl1 Cl 0.69908(10) 0.4998(2) 0.32215(13) 0.0503(6) Uani 1 1 d . . . . .
N1 N 0.7397(3) 0.0749(8) 0.2602(5) 0.0472(18) Uani 1 1 d . . . . .
H1A H 0.7525 0.0209 0.2978 0.057 Uiso 1 1 calc R . . . .
H1B H 0.7518 0.0707 0.2340 0.057 Uiso 1 1 calc R . . . .
N2 N 0.6809(4) 0.1776(7) 0.2797(5) 0.0420(17) Uani 1 1 d . . . . .
N3 N 0.5712(10) -0.1722(16) 0.4034(14) 0.145(9) Uani 1 1 d . . . . .
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'
Rh Rh 0.0927 3.6045 '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'
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
C1 Rh1 C14 118.3(4) . . ?
C1 Rh1 C15 96.8(5) . . ?
C1 Rh1 C16 111.3(5) . . ?
C1 Rh1 C17 147.3(4) . . ?
C1 Rh1 C18 154.9(4) . . ?
C1 Rh1 Cl1 87.4(3) . . ?
C1 Rh1 N2 78.1(3) . . ?
C14 Rh1 C15 37.9(5) . . ?
C14 Rh1 C16 62.8(6) . . ?
C14 Rh1 C17 61.6(5) . . ?
C14 Rh1 C18 36.6(5) . . ?
C14 Rh1 Cl1 153.1(4) . . ?
C15 Rh1 C17 62.5(5) . . ?
C15 Rh1 C18 62.2(5) . . ?
C15 Rh1 Cl1 138.6(4) . . ?
C16 Rh1 C15 38.2(5) . . ?
C16 Rh1 C17 36.8(5) . . ?
C16 Rh1 C18 61.5(5) . . ?
C16 Rh1 Cl1 102.1(4) . . ?
C17 Rh1 Cl1 92.7(3) . . ?
C18 Rh1 C17 36.4(4) . . ?
C18 Rh1 Cl1 117.3(3) . . ?
N2 Rh1 C14 102.0(4) . . ?
N2 Rh1 C15 130.8(5) . . ?
N2 Rh1 C16 164.4(5) . . ?
N2 Rh1 C17 134.6(4) . . ?
N2 Rh1 C18 104.6(4) . . ?
N2 Rh1 Cl1 90.4(2) . . ?
C2 C1 Rh1 127.8(7) . . ?
C2 C1 C6 117.3(8) . . ?
C6 C1 Rh1 114.6(6) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(10) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(9) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(9) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 115.1(7) . . ?
C5 C6 C1 120.1(8) . . ?
C5 C6 C7 124.8(8) . . ?
N1 C7 C6 121.3(8) . . ?
N2 C7 C6 114.9(8) . . ?
N2 C7 N1 123.8(9) . . ?
C13 C8 C9 116.8(9) . . ?
C13 C8 N2 122.1(8) . . ?
N2 C8 C9 121.1(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(10) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(9) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(11) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.5(10) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 Rh1 72.8(7) . . ?
C15 C14 C19 125.0(14) . . ?
C18 C14 Rh1 76.7(6) . . ?
C18 C14 C15 110.7(12) . . ?
C18 C14 C19 123.4(13) . . ?
C19 C14 Rh1 126.3(9) . . ?
C14 C15 Rh1 69.3(7) . . ?
C14 C15 C16 104.6(14) . . ?
C14 C15 C20 129.3(16) . . ?
C16 C15 Rh1 69.8(7) . . ?
C20 C15 Rh1 126.3(11) . . ?
C20 C15 C16 126.1(16) . . ?
C15 C16 Rh1 72.0(6) . . ?
C15 C16 C21 129.3(16) . . ?
C17 C16 Rh1 76.0(6) . . ?
C17 C16 C15 110.0(12) . . ?
C17 C16 C21 120.2(15) . . ?
C21 C16 Rh1 124.8(9) . . ?
C16 C17 Rh1 67.2(5) . . ?
C16 C17 C18 106.9(11) . . ?
C16 C17 C22 127.0(14) . . ?
C18 C17 Rh1 71.8(5) . . ?
C18 C17 C22 126.1(13) . . ?
C22 C17 Rh1 125.2(8) . . ?
C14 C18 Rh1 66.7(6) . . ?
C14 C18 C17 107.4(11) . . ?
C14 C18 C23 126.3(13) . . ?
C17 C18 Rh1 71.8(5) . . ?
C17 C18 C23 126.3(12) . . ?
C23 C18 Rh1 126.7(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C25 175(2) . . ?
C26 C25 C24 118.7(14) . . ?
C26 C25 C30 120.8(15) . . ?
C30 C25 C24 120.5(15) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(14) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(15) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(16) . . ?
C29 C28 H28 121.4 . . ?
C28 C29 H29 118.0 . . ?
C30 C29 C28 123.9(17) . . ?
C30 C29 H29 118.0 . . ?
C25 C30 H30 121.1 . . ?
C29 C30 C25 117.8(17) . . ?
C29 C30 H30 121.1 . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 Rh1 116.9(6) . . ?
C7 N2 C8 120.7(8) . . ?
C8 N2 Rh1 122.3(6) . . ?
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 C1 2.037(9) . ?
Rh1 C14 2.148(11) . ?
Rh1 C15 2.194(12) . ?
Rh1 C16 2.164(10) . ?
Rh1 C17 2.277(9) . ?
Rh1 C18 2.277(9) . ?
Rh1 Cl1 2.415(2) . ?
Rh1 N2 2.112(8) . ?
C1 C2 1.381(13) . ?
C1 C6 1.424(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(12) . ?
C6 C7 1.457(12) . ?
C7 N1 1.324(12) . ?
C7 N2 1.307(11) . ?
C8 C9 1.411(13) . ?
C8 C13 1.391(13) . ?
C8 N2 1.400(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.327(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.412(19) . ?
C14 C18 1.396(18) . ?
C14 C19 1.506(19) . ?
C15 C16 1.43(2) . ?
C15 C20 1.43(2) . ?
C16 C17 1.41(2) . ?
C16 C21 1.51(2) . ?
C17 C18 1.422(17) . ?
C17 C22 1.495(18) . ?
C18 C23 1.522(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.47(2) . ?
C24 N3 1.16(3) . ?
C25 C26 1.338(19) . ?
C25 C30 1.38(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.36(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.33(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.32(3) . ?
C30 H30 0.9300 . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 C1 C2 C3 175.9(9) . . . . ?
Rh1 C1 C6 C5 -175.6(7) . . . . ?
Rh1 C1 C6 C7 4.3(10) . . . . ?
Rh1 C14 C15 C16 -61.3(8) . . . . ?
Rh1 C14 C15 C20 120.6(15) . . . . ?
Rh1 C14 C18 C17 60.6(7) . . . . ?
Rh1 C14 C18 C23 -119.5(10) . . . . ?
Rh1 C15 C16 C17 -67.1(7) . . . . ?
Rh1 C15 C16 C21 120.6(13) . . . . ?
Rh1 C16 C17 C18 -61.2(7) . . . . ?
Rh1 C16 C17 C22 117.8(11) . . . . ?
Rh1 C17 C18 C14 -57.4(7) . . . . ?
Rh1 C17 C18 C23 122.7(10) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C6 C7 N1 -178.6(8) . . . . ?
C1 C6 C7 N2 -0.4(11) . . . . ?
C2 C1 C6 C5 -1.5(13) . . . . ?
C2 C1 C6 C7 178.3(9) . . . . ?
C2 C3 C4 C5 0.5(19) . . . . ?
C3 C4 C5 C6 0.7(17) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C4 C5 C6 C7 -180.0(9) . . . . ?
C5 C6 C7 N1 1.2(14) . . . . ?
C5 C6 C7 N2 179.4(9) . . . . ?
C6 C1 C2 C3 2.8(17) . . . . ?
C6 C7 N2 Rh1 -3.6(10) . . . . ?
C6 C7 N2 C8 178.8(8) . . . . ?
C8 C9 C10 C11 2.0(18) . . . . ?
C9 C8 C13 C12 6.5(14) . . . . ?
C9 C8 N2 Rh1 -71.2(11) . . . . ?
C9 C8 N2 C7 106.2(11) . . . . ?
C9 C10 C11 C12 0.7(19) . . . . ?
C10 C11 C12 C13 0.2(19) . . . . ?
C11 C12 C13 C8 -4.0(17) . . . . ?
C13 C8 C9 C10 -5.5(15) . . . . ?
C13 C8 N2 Rh1 109.1(9) . . . . ?
C13 C8 N2 C7 -73.5(12) . . . . ?
C14 C15 C16 Rh1 60.9(8) . . . . ?
C14 C15 C16 C17 -6.1(12) . . . . ?
C14 C15 C16 C21 -178.4(11) . . . . ?
C15 C14 C18 Rh1 -65.5(8) . . . . ?
C15 C14 C18 C17 -4.9(12) . . . . ?
C15 C14 C18 C23 175.1(10) . . . . ?
C15 C16 C17 Rh1 64.6(7) . . . . ?
C15 C16 C17 C18 3.4(11) . . . . ?
C15 C16 C17 C22 -177.7(11) . . . . ?
C16 C17 C18 Rh1 58.2(7) . . . . ?
C16 C17 C18 C14 0.9(11) . . . . ?
C16 C17 C18 C23 -179.1(10) . . . . ?
C18 C14 C15 Rh1 68.0(8) . . . . ?
C18 C14 C15 C16 6.7(13) . . . . ?
C18 C14 C15 C20 -171.4(14) . . . . ?
C19 C14 C15 Rh1 -122.7(12) . . . . ?
C19 C14 C15 C16 176.1(10) . . . . ?
C19 C14 C15 C20 -2(2) . . . . ?
C19 C14 C18 Rh1 124.9(12) . . . . ?
C19 C14 C18 C17 -174.4(10) . . . . ?
C19 C14 C18 C23 5.5(17) . . . . ?
C20 C15 C16 Rh1 -120.8(14) . . . . ?
C20 C15 C16 C17 172.1(13) . . . . ?
C20 C15 C16 C21 0(2) . . . . ?
C21 C16 C17 Rh1 -122.3(12) . . . . ?
C21 C16 C17 C18 176.5(10) . . . . ?
C21 C16 C17 C22 -4.5(17) . . . . ?
C22 C17 C18 Rh1 -120.7(11) . . . . ?
C22 C17 C18 C14 -178.1(11) . . . . ?
C22 C17 C18 C23 2.0(16) . . . . ?
C24 C25 C26 C27 178.2(15) . . . . ?
C24 C25 C30 C29 -180.0(19) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C26 C25 C30 C29 0(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C28 C29 C30 C25 2(4) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
N1 C7 N2 Rh1 174.5(7) . . . . ?
N1 C7 N2 C8 -3.0(14) . . . . ?
N2 C8 C9 C10 174.8(10) . . . . ?
N2 C8 C13 C12 -173.7(10) . . . . ?
