#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:47:17 +0300 (Fri, 05 May 2023) $
#$Revision: 283145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568814.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_1568814
loop_
_publ_author_name
'Yang, Eric S.'
'Combey, Emma'
'Goicoechea, Jose M.'
_publ_section_title
;
 Putting cyaphide in its place: determining the donor/acceptor properties
 of the \kC-cyaphido ligand
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4627
_journal_page_last               4632
_journal_paper_doi               10.1039/D3SC01126G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C33 H43 Cl N3 Rh, 1.333(C4 H8 O),0.666(C5 H12)'
_chemical_formula_sum            'C41.666 H61.666 Cl N3 O1.333 Rh'
_chemical_formula_weight         764.30
_chemical_name_systematic
;
 {(NDipp)2(CMe)2(C5H3N)}RhCl*1.333THF*0.666pent
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.36740(10)
_cell_length_b                   29.7047(2)
_cell_length_c                   23.95240(10)
_cell_measurement_reflns_used    44115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1710
_cell_measurement_theta_min      3.4380
_cell_volume                     12356.89(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.291
_diffrn_reflns_theta_min         2.947
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 5359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12891
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0380
_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)+(0.0599P)²+14.4201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                12153
_reflns_number_total             12891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01126g3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1568803--1568814.cif.'
_cod_original_cell_volume        12356.88(12)
_cod_database_code               1568814
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -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 0.81724(2) 0.28022(2) 0.14695(2) 0.03202(9) Uani 1 1 d . . . . .
Cl1 Cl 0.73492(8) 0.33927(5) 0.16817(5) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.8510(2) 0.29868(16) 0.06899(17) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.8110(2) 0.24347(13) 0.21857(17) 0.0334(8) Uani 1 1 d . . . . .
N3 N 0.8837(2) 0.23152(14) 0.12940(17) 0.0338(8) Uani 1 1 d . . . . .
C1 C 0.8988(3) 0.2707(2) 0.0448(2) 0.0440(12) Uani 1 1 d . . . . .
C2 C 0.9184(3) 0.23094(19) 0.0783(2) 0.0392(11) Uani 1 1 d . . . . .
C3 C 0.9662(3) 0.1956(2) 0.0640(2) 0.0462(12) Uani 1 1 d . . . . .
H3 H 0.990849 0.194831 0.028608 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9778(3) 0.1611(2) 0.1024(3) 0.0489(13) Uani 1 1 d . . . . .
H4 H 1.010515 0.136644 0.093168 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9420(3) 0.16221(18) 0.1539(3) 0.0435(11) Uani 1 1 d . . . . .
H5 H 0.949916 0.138558 0.179983 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8943(3) 0.19826(17) 0.1672(2) 0.0364(10) Uani 1 1 d . . . . .
C7 C 0.8526(3) 0.20663(16) 0.2189(2) 0.0355(10) Uani 1 1 d . . . . .
C8 C 0.9318(4) 0.2769(3) -0.0126(2) 0.0564(15) Uani 1 1 d . . . . .
H8A H 0.913156 0.252815 -0.037117 0.085 Uiso 1 1 calc R U . . .
H8B H 0.988116 0.275769 -0.010670 0.085 Uiso 1 1 calc R U . . .
H8C H 0.915620 0.306114 -0.027543 0.085 Uiso 1 1 calc R U . . .
C9 C 0.8590(3) 0.17508(19) 0.2675(2) 0.0451(12) Uani 1 1 d . . . . .
H9A H 0.910704 0.177237 0.283580 0.068 Uiso 1 1 calc R U . . .
H9B H 0.849722 0.144180 0.254801 0.068 Uiso 1 1 calc R U . . .
H9C H 0.820684 0.183196 0.295782 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8268(3) 0.33975(19) 0.0417(2) 0.0411(11) Uani 1 1 d . . . . .
C11 C 0.7645(3) 0.3375(2) 0.0042(2) 0.0475(13) Uani 1 1 d . . . . .
C12 C 0.7386(4) 0.3786(3) -0.0180(3) 0.0592(17) Uani 1 1 d . . . . .
H12 H 0.696997 0.378557 -0.043775 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7719(5) 0.4185(3) -0.0034(3) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.753302 0.445743 -0.019240 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8323(4) 0.4198(2) 0.0342(3) 0.0599(16) Uani 1 1 d . . . . .
H14 H 0.854948 0.447806 0.043948 0.072 Uiso 1 1 calc R U . . .
C15 C 0.8600(4) 0.3800(2) 0.0578(2) 0.0468(12) Uani 1 1 d . . . . .
C16 C 0.7255(4) 0.2942(3) -0.0110(3) 0.0598(17) Uani 1 1 d . . . . .
H16 H 0.762977 0.269184 -0.004580 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6568(5) 0.2865(3) 0.0275(3) 0.074(2) Uani 1 1 d . . . . .
H17A H 0.675099 0.281702 0.065715 0.111 Uiso 1 1 calc R U . . .
H17B H 0.628056 0.260011 0.014952 0.111 Uiso 1 1 calc R U . . .
H17C H 0.623105 0.312994 0.026514 0.111 Uiso 1 1 calc R U . . .
C18 C 0.7004(5) 0.2923(3) -0.0726(3) 0.085(3) Uani 1 1 d . . . . .
H18A H 0.663125 0.316414 -0.079956 0.128 Uiso 1 1 calc R U . . .
H18B H 0.676523 0.263113 -0.080369 0.128 Uiso 1 1 calc R U . . .
H18C H 0.745471 0.296347 -0.096679 0.128 Uiso 1 1 calc R U . . .
C19 C 0.9264(4) 0.3819(2) 0.0989(3) 0.0525(14) Uani 1 1 d . . . . .
H19 H 0.929535 0.351836 0.117520 0.063 Uiso 1 1 calc R U . . .
C20 C 0.9122(4) 0.4166(2) 0.1444(3) 0.0587(15) Uani 1 1 d . . . . .
H20A H 0.909241 0.446680 0.127648 0.088 Uiso 1 1 calc R U . . .
H20B H 0.954589 0.415769 0.171390 0.088 Uiso 1 1 calc R U . . .
H20C H 0.863664 0.409815 0.163450 0.088 Uiso 1 1 calc R U . . .
C21 C 1.0011(5) 0.3893(4) 0.0690(4) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.998728 0.417581 0.048028 0.123 Uiso 1 1 calc R U . . .
H21B H 1.010300 0.364281 0.043103 0.123 Uiso 1 1 calc R U . . .
H21C H 1.043185 0.390760 0.096179 0.123 Uiso 1 1 calc R U . . .
C22 C 0.7690(3) 0.25775(16) 0.2673(2) 0.0338(9) Uani 1 1 d . . . . .
C23 C 0.6934(3) 0.24192(17) 0.2755(2) 0.0404(11) Uani 1 1 d . . . . .
C24 C 0.6522(3) 0.2604(2) 0.3196(3) 0.0465(13) Uani 1 1 d . . . . .
H24 H 0.601029 0.250445 0.326238 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6836(3) 0.2926(2) 0.3541(2) 0.0492(12) Uani 1 1 d . . . . .
H25 H 0.654146 0.304567 0.384014 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7579(3) 0.3075(2) 0.3452(2) 0.0447(12) Uani 1 1 d . . . . .
H26 H 0.779192 0.329704 0.369127 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8018(3) 0.29027(18) 0.3017(2) 0.0377(10) Uani 1 1 d . . . . .
C28 C 0.6573(3) 0.20722(19) 0.2363(3) 0.0533(16) Uani 1 1 d . . . . .
H28 H 0.700163 0.190677 0.217390 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6095(5) 0.2301(3) 0.1910(3) 0.0694(19) Uani 1 1 d . . . . .
H29A H 0.594982 0.207908 0.162644 0.104 Uiso 1 1 calc R U . . .
H29B H 0.639934 0.254095 0.173632 0.104 Uiso 1 1 calc R U . . .
H29C H 0.562983 0.243003 0.207714 0.104 Uiso 1 1 calc R U . . .
C30 C 0.6087(4) 0.1725(2) 0.2680(4) 0.076(3) Uani 1 1 d . . . . .
H30A H 0.563957 0.187432 0.284700 0.114 Uiso 1 1 calc R U . . .
H30B H 0.639883 0.158697 0.297478 0.114 Uiso 1 1 calc R U . . .
H30C H 0.591101 0.149114 0.242056 0.114 Uiso 1 1 calc R U . . .
C31 C 0.8845(3) 0.3061(2) 0.2926(2) 0.0433(11) Uani 1 1 d . . . . .
H31 H 0.902005 0.293892 0.255796 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8905(4) 0.3569(2) 0.2897(3) 0.0544(14) Uani 1 1 d . . . . .
H33A H 0.859461 0.368023 0.258463 0.082 Uiso 1 1 calc R U . . .
H33B H 0.944456 0.365502 0.284078 0.082 Uiso 1 1 calc R U . . .
H33C H 0.871640 0.369971 0.324645 0.082 Uiso 1 1 calc R U . . .
C34 C 0.9380(4) 0.2873(2) 0.3373(3) 0.0595(16) Uani 1 1 d . . . . .
H34A H 0.990532 0.298069 0.330675 0.089 Uiso 1 1 calc R U . . .
H34B H 0.937298 0.254288 0.335787 0.089 Uiso 1 1 calc R U . . .
H34C H 0.920598 0.297291 0.374169 0.089 Uiso 1 1 calc R U . . .
Rh2 Rh 0.500000 0.49352(2) 0.250000 0.03021(11) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.57230(5) 0.250000 0.0444(4) Uani 1 2 d S T P . .
N101 N 0.3868(2) 0.48079(13) 0.23452(16) 0.0323(8) Uani 1 1 d . . . . .
N103 N 0.500000 0.42960(18) 0.250000 0.0340(11) Uani 1 2 d S T P . .
C101 C 0.3683(3) 0.43847(16) 0.23358(19) 0.0343(9) Uani 1 1 d . . . . .
C102 C 0.4325(3) 0.40751(15) 0.2420(2) 0.0357(10) Uani 1 1 d . . . . .
C103 C 0.4305(3) 0.36077(17) 0.2431(3) 0.0454(12) Uani 1 1 d . . . . .
H103 H 0.383399 0.344825 0.239303 0.055 Uiso 1 1 calc R U . . .
C104 C 0.500000 0.3381(2) 0.250000 0.0548(19) Uani 1 2 d S T P . .
H104 H 0.500002 0.306164 0.249999 0.066 Uiso 1 2 calc R U P . .
C105 C 0.2895(3) 0.42101(19) 0.2222(3) 0.0457(12) Uani 1 1 d . . . . .
H10A H 0.253141 0.446202 0.220648 0.069 Uiso 1 1 calc R U . . .
H10B H 0.274283 0.400272 0.252023 0.069 Uiso 1 1 calc R U . . .
H10C H 0.289247 0.405060 0.186365 0.069 Uiso 1 1 calc R U . . .
C106 C 0.3306(3) 0.51513(16) 0.2238(2) 0.0370(10) Uani 1 1 d . . . . .
C107 C 0.2982(3) 0.53723(18) 0.2697(2) 0.0427(11) Uani 1 1 d . . . . .
C108 C 0.2443(3) 0.5709(2) 0.2585(3) 0.0539(15) Uani 1 1 d . . . . .
H108 H 0.219664 0.585891 0.288615 0.065 Uiso 1 1 calc R U . . .
C109 C 0.2263(4) 0.5827(2) 0.2045(3) 0.0620(17) Uani 1 1 d . . . . .
H109 H 0.189604 0.605772 0.197706 0.074 Uiso 1 1 calc R U . . .
C110 C 0.2613(5) 0.5611(2) 0.1602(3) 0.0618(18) Uani 1 1 d . . . . .
H110 H 0.249138 0.570054 0.123142 0.074 Uiso 1 1 calc R U . . .
C111 C 0.3136(4) 0.52674(19) 0.1687(3) 0.0496(13) Uani 1 1 d . . . . .
C112 C 0.3207(4) 0.5247(2) 0.3290(2) 0.0515(13) Uani 1 1 d . . . . .
H112 H 0.366324 0.504313 0.326667 0.062 Uiso 1 1 calc R U . . .
C113 C 0.3451(5) 0.5666(3) 0.3621(3) 0.0654(18) Uani 1 1 d . . . . .
H11A H 0.387663 0.581649 0.342761 0.098 Uiso 1 1 calc R U . . .
H11B H 0.361771 0.557610 0.399530 0.098 Uiso 1 1 calc R U . . .
H11C H 0.301368 0.587350 0.365098 0.098 Uiso 1 1 calc R U . . .
C114 C 0.2572(7) 0.4994(4) 0.3587(4) 0.096(3) Uani 1 1 d . . . . .
H11G H 0.211187 0.518401 0.360988 0.144 Uiso 1 1 calc R U . . .
H11H H 0.274251 0.491443 0.396419 0.144 Uiso 1 1 calc R U . . .
H11I H 0.245000 0.471872 0.337896 0.144 Uiso 1 1 calc R U . . .
C115 C 0.3518(5) 0.5043(2) 0.1193(2) 0.0633(18) Uani 1 1 d . . . . .
H115 H 0.382586 0.478352 0.133732 0.076 Uiso 1 1 calc R U . . .
C116 C 0.4070(7) 0.5364(3) 0.0907(4) 0.088(3) Uani 1 1 d . . . . .
H11J H 0.378365 0.562465 0.076504 0.133 Uiso 1 1 calc R U . . .
H11K H 0.432342 0.520987 0.059584 0.133 Uiso 1 1 calc R U . . .
H11L H 0.445831 0.546605 0.117542 0.133 Uiso 1 1 calc R U . . .
C117 C 0.2918(8) 0.4855(4) 0.0784(4) 0.103(4) Uani 1 1 d . . . . .
H11D H 0.256858 0.465234 0.098361 0.154 Uiso 1 1 calc R U . . .
H11E H 0.318020 0.468917 0.048597 0.154 Uiso 1 1 calc R U . . .
H11F H 0.262344 0.510422 0.062198 0.154 Uiso 1 1 calc R U . . .
O1S O 0.9948(7) 0.1392(5) 0.9458(5) 0.198(6) Uani 1 1 d D U . . .
C1S C 0.9874(15) 0.0950(7) 0.9674(7) 0.262(11) Uani 1 1 d D U . . .
H1S1 H 0.937724 0.081831 0.955583 0.315 Uiso 1 1 calc R U . . .
H1S2 H 0.988731 0.095815 1.008729 0.315 Uiso 1 1 calc R U . . .
C2S C 1.0516(13) 0.0677(7) 0.9461(8) 0.209(7) Uani 1 1 d D U . . .
H2S1 H 1.093514 0.065440 0.974000 0.251 Uiso 1 1 calc R U . . .
H2S2 H 1.034074 0.036965 0.936195 0.251 Uiso 1 1 calc R U . . .
C3S C 1.0763(11) 0.0922(6) 0.8973(6) 0.145(6) Uani 1 1 d D U . . .
H3S1 H 1.131962 0.099177 0.899746 0.174 Uiso 1 1 calc R U . . .
H3S2 H 1.067281 0.074099 0.863167 0.174 Uiso 1 1 calc R U . . .
C4S C 1.0328(9) 0.1323(6) 0.8954(5) 0.137(5) Uani 1 1 d D U . . .
H4S1 H 1.067290 0.158126 0.887752 0.164 Uiso 1 1 calc R U . . .
H4S2 H 0.994623 0.130490 0.864792 0.164 Uiso 1 1 calc R U . . .
O1T O 0.1788(10) 0.3863(6) -0.0106(10) 0.268(9) Uani 1 1 d D U . . .
C1T C 0.1628(9) 0.3536(6) -0.0546(11) 0.213(9) Uani 1 1 d D U . . .
H1T1 H 0.144013 0.368749 -0.088794 0.255 Uiso 1 1 calc R U . . .
H1T2 H 0.123798 0.331402 -0.042231 0.255 Uiso 1 1 calc R U . . .
C2T C 0.2377(8) 0.3318(5) -0.0644(6) 0.126(4) Uani 1 1 d D U . . .
H2T1 H 0.231842 0.299204 -0.072153 0.151 Uiso 1 1 calc R U . . .
H2T2 H 0.266077 0.346186 -0.095473 0.151 Uiso 1 1 calc R U . . .
C3T C 0.2746(11) 0.3397(6) -0.0114(10) 0.188(8) Uani 1 1 d D U . . .
H3T1 H 0.260523 0.315596 0.015269 0.226 Uiso 1 1 calc R U . . .
H3T2 H 0.331248 0.339469 -0.016122 0.226 Uiso 1 1 calc R U . . .
C4T C 0.2514(15) 0.3802(8) 0.0084(13) 0.258(12) Uani 1 1 d D U . . .
H4T1 H 0.252235 0.380323 0.049705 0.309 Uiso 1 1 calc R U . . .
H4T2 H 0.285580 0.404393 -0.005381 0.309 Uiso 1 1 calc R U . . .
C1R C 0.9505(16) 0.6043(9) 0.1026(8) 0.220(12) Uani 1 1 d D U . . .
H1R1 H 0.925555 0.615038 0.068398 0.329 Uiso 1 1 calc R U . . .
H1R2 H 0.912574 0.602821 0.132787 0.329 Uiso 1 1 calc R U . . .
H1R3 H 0.991936 0.625087 0.113031 0.329 Uiso 1 1 calc R U . . .
C2R C 0.985(2) 0.5570(10) 0.0924(13) 0.310(16) Uani 1 1 d D U . . .
H2R1 H 0.944947 0.534045 0.083881 0.372 Uiso 1 1 calc R U . . .
H2R2 H 1.025671 0.556694 0.063786 0.372 Uiso 1 1 calc R U . . .
C3R C 1.0144(16) 0.5541(11) 0.1504(13) 0.345(17) Uani 1 1 d D U . . .
H3R1 H 1.046953 0.580502 0.159487 0.413 Uiso 1 1 calc R U . . .
H3R2 H 0.971640 0.552396 0.177701 0.413 Uiso 1 1 calc R U . . .
C4R C 1.0579(17) 0.5143(10) 0.1506(17) 0.398(19) Uani 1 1 d D U . . .
H4R1 H 1.103688 0.521144 0.127416 0.478 Uiso 1 1 calc R U . . .
H4R2 H 1.027065 0.492516 0.128706 0.478 Uiso 1 1 calc R U . . .
C5R C 1.090(2) 0.4866(11) 0.2014(19) 0.46(3) Uani 1 1 d D U . . .
H5R1 H 1.118170 0.460271 0.187571 0.695 Uiso 1 1 calc R U . . .
H5R2 H 1.124519 0.505549 0.223486 0.695 Uiso 1 1 calc R U . . .
H5R3 H 1.046888 0.476544 0.224792 0.695 Uiso 1 1 calc R U . . .
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'
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'
O O 0.0492 0.0322 '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
N3 Rh1 N1 80.03(17) . . ?
N3 Rh1 N2 79.05(17) . . ?
N1 Rh1 N2 159.06(16) . . ?
N3 Rh1 Cl1 179.38(13) . . ?
N1 Rh1 Cl1 100.08(13) . . ?
N2 Rh1 Cl1 100.85(12) . . ?
C1 N1 C10 121.3(4) . . ?
C1 N1 Rh1 114.7(4) . . ?
C10 N1 Rh1 124.0(3) . . ?
C7 N2 C22 121.4(4) . . ?
C7 N2 Rh1 115.1(3) . . ?
C22 N2 Rh1 123.5(3) . . ?
C6 N3 C2 122.1(4) . . ?
C6 N3 Rh1 119.4(3) . . ?
C2 N3 Rh1 118.5(3) . . ?
N1 C1 C2 114.6(5) . . ?
N1 C1 C8 124.7(5) . . ?
C2 C1 C8 120.7(5) . . ?
N3 C2 C3 119.8(5) . . ?
N3 C2 C1 112.2(4) . . ?
C3 C2 C1 128.1(5) . . ?
C2 C3 C4 118.8(5) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N3 C6 C5 119.3(5) . . ?
N3 C6 C7 112.1(4) . . ?
C5 C6 C7 128.5(5) . . ?
N2 C7 C6 114.3(4) . . ?
N2 C7 C9 124.6(5) . . ?
C6 C7 C9 121.1(4) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 122.7(5) . . ?
C15 C10 N1 118.9(5) . . ?
C11 C10 N1 118.1(5) . . ?
C12 C11 C10 116.5(6) . . ?
C12 C11 C16 120.6(5) . . ?
C10 C11 C16 122.9(5) . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 118.4(6) . . ?
C10 C15 C19 122.0(5) . . ?
C14 C15 C19 119.5(6) . . ?
C11 C16 C17 109.6(6) . . ?
C11 C16 C18 113.0(7) . . ?
C17 C16 C18 110.6(6) . . ?
C11 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 110.6(6) . . ?
C21 C19 C20 112.6(6) . . ?
C15 C19 C20 111.6(5) . . ?
C21 C19 H19 107.2 . . ?
C15 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.1(5) . . ?
C27 C22 N2 118.4(4) . . ?
C23 C22 N2 119.2(5) . . ?
C24 C23 C22 117.0(5) . . ?
C24 C23 C28 121.5(5) . . ?
C22 C23 C28 121.4(5) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 118.3(5) . . ?
C26 C27 C31 120.7(5) . . ?
C22 C27 C31 121.0(4) . . ?
C29 C28 C23 111.1(5) . . ?
C29 C28 C30 110.6(6) . . ?
C23 C28 C30 112.0(6) . . ?
C29 C28 H28 107.6 . . ?
C23 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C34 110.8(5) . . ?
C33 C31 C27 112.3(5) . . ?
C34 C31 C27 111.1(5) . . ?
C33 C31 H31 107.5 . . ?
C34 C31 H31 107.5 . . ?
C27 C31 H31 107.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N103 Rh2 N101 79.29(11) . 3_655 ?
N103 Rh2 N101 79.29(11) . . ?
N101 Rh2 N101 158.6(2) 3_655 . ?
N103 Rh2 Cl2 180.0 . . ?
N101 Rh2 Cl2 100.71(11) 3_655 . ?
N101 Rh2 Cl2 100.71(11) . . ?
C101 N101 C106 121.1(4) . . ?
C101 N101 Rh2 115.0(3) . . ?
C106 N101 Rh2 123.9(3) . . ?
C102 N103 C102 122.1(6) . 3_655 ?
C102 N103 Rh2 118.9(3) . . ?
C102 N103 Rh2 118.9(3) 3_655 . ?
N101 C101 C102 114.7(4) . . ?
N101 C101 C105 124.7(5) . . ?
C102 C101 C105 120.5(4) . . ?
N103 C102 C103 120.2(5) . . ?
N103 C102 C101 112.0(4) . . ?
C103 C102 C101 127.8(5) . . ?
C102 C103 C104 117.6(5) . . ?
C102 C103 H103 121.2 . . ?
C104 C103 H103 121.2 . . ?
C103 C104 C103 122.2(7) . 3_655 ?
C103 C104 H104 118.9 . . ?
C103 C104 H104 118.9 3_655 . ?
C101 C105 H10A 109.5 . . ?
C101 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C101 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C111 C106 C107 122.9(5) . . ?
C111 C106 N101 119.3(5) . . ?
C107 C106 N101 117.8(5) . . ?
C108 C107 C106 117.0(6) . . ?
C108 C107 C112 121.9(5) . . ?
C106 C107 C112 121.1(5) . . ?
C109 C108 C107 121.1(6) . . ?
C109 C108 H108 119.5 . . ?
C107 C108 H108 119.5 . . ?
C108 C109 C110 120.3(6) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C109 C110 C111 121.2(6) . . ?
C109 C110 H110 119.4 . . ?
C111 C110 H110 119.4 . . ?
C110 C111 C106 117.5(6) . . ?
C110 C111 C115 119.9(6) . . ?
C106 C111 C115 122.6(5) . . ?
C114 C112 C107 112.0(7) . . ?
C114 C112 C113 111.2(6) . . ?
C107 C112 C113 110.9(5) . . ?
C114 C112 H112 107.5 . . ?
C107 C112 H112 107.5 . . ?
C113 C112 H112 107.5 . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C111 C115 C116 110.7(6) . . ?
C111 C115 C117 111.3(7) . . ?
C116 C115 C117 111.7(7) . . ?
C111 C115 H115 107.7 . . ?
C116 C115 H115 107.7 . . ?
C117 C115 H115 107.7 . . ?
C115 C116 H11J 109.5 . . ?
C115 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C115 C117 H11D 109.5 . . ?
C115 C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C115 C117 H11F 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C4S O1S C1S 103.0(12) . . ?
O1S C1S C2S 108.5(12) . . ?
O1S C1S H1S1 110.0 . . ?
C2S C1S H1S1 110.0 . . ?
O1S C1S H1S2 110.0 . . ?
C2S C1S H1S2 110.0 . . ?
H1S1 C1S H1S2 108.4 . . ?
C3S C2S C1S 103.1(16) . . ?
C3S C2S H2S1 111.1 . . ?
C1S C2S H2S1 111.1 . . ?
C3S C2S H2S2 111.1 . . ?
C1S C2S H2S2 111.1 . . ?
H2S1 C2S H2S2 109.1 . . ?
C4S C3S C2S 106.9(15) . . ?
C4S C3S H3S1 110.3 . . ?
C2S C3S H3S1 110.3 . . ?
C4S C3S H3S2 110.3 . . ?
C2S C3S H3S2 110.3 . . ?
H3S1 C3S H3S2 108.6 . . ?
O1S C4S C3S 110.5(14) . . ?
O1S C4S H4S1 109.5 . . ?
C3S C4S H4S1 109.5 . . ?
O1S C4S H4S2 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 108.1 . . ?
C4T O1T C1T 109.3(14) . . ?
O1T C1T C2T 103.9(13) . . ?
O1T C1T H1T1 111.0 . . ?
C2T C1T H1T1 111.0 . . ?
O1T C1T H1T2 111.0 . . ?
C2T C1T H1T2 111.0 . . ?
H1T1 C1T H1T2 109.0 . . ?
C3T C2T C1T 100.4(14) . . ?
C3T C2T H2T1 111.7 . . ?
C1T C2T H2T1 111.7 . . ?
C3T C2T H2T2 111.7 . . ?
C1T C2T H2T2 111.7 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C3T C2T 108.7(18) . . ?
C4T C3T H3T1 110.0 . . ?
C2T C3T H3T1 110.0 . . ?
C4T C3T H3T2 110.0 . . ?
C2T C3T H3T2 110.0 . . ?
H3T1 C3T H3T2 108.3 . . ?
O1T C4T C3T 106.3(17) . . ?
O1T C4T H4T1 110.5 . . ?
C3T C4T H4T1 110.5 . . ?
O1T C4T H4T2 110.5 . . ?
C3T C4T H4T2 110.5 . . ?
H4T1 C4T H4T2 108.7 . . ?
C2R C1R H1R1 109.5 . . ?
C2R C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C2R C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C3R C2R C1R 92(2) . . ?
C3R C2R H2R1 113.3 . . ?
C1R C2R H2R1 113.3 . . ?
C3R C2R H2R2 113.3 . . ?
C1R C2R H2R2 113.3 . . ?
H2R1 C2R H2R2 110.6 . . ?
C4R C3R C2R 104(3) . . ?
C4R C3R H3R1 111.0 . . ?
C2R C3R H3R1 111.0 . . ?
C4R C3R H3R2 111.0 . . ?
C2R C3R H3R2 111.0 . . ?
H3R1 C3R H3R2 109.0 . . ?
C3R C4R C5R 129(4) . . ?
C3R C4R H4R1 105.0 . . ?
C5R C4R H4R1 105.0 . . ?
C3R C4R H4R2 105.0 . . ?
C5R C4R H4R2 105.0 . . ?
H4R1 C4R H4R2 105.8 . . ?
C4R C5R H5R1 109.5 . . ?
C4R C5R H5R2 109.5 . . ?
H5R1 C5R H5R2 109.5 . . ?
C4R C5R H5R3 109.5 . . ?
H5R1 C5R H5R3 109.5 . . ?
H5R2 C5R H5R3 109.5 . . ?
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 N3 1.897(4) . ?
Rh1 N1 2.032(4) . ?
Rh1 N2 2.036(4) . ?
Rh1 Cl1 2.3191(12) . ?
N1 C1 1.310(7) . ?
N1 C10 1.446(7) . ?
N2 C7 1.311(6) . ?
N2 C22 1.440(6) . ?
N3 C6 1.353(7) . ?
N3 C2 1.365(6) . ?
C1 C2 1.467(8) . ?
C1 C8 1.502(8) . ?
C2 C3 1.382(7) . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(7) . ?
C7 C9 1.498(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.382(9) . ?
C10 C11 1.409(7) . ?
C11 C12 1.405(9) . ?
C11 C16 1.498(10) . ?
C12 C13 1.365(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(8) . ?
C14 H14 0.9500 . ?
C15 C19 1.518(8) . ?
C16 C17 1.524(11) . ?
C16 C18 1.539(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.499(11) . ?
C19 C20 1.519(10) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.391(7) . ?
C22 C23 1.408(7) . ?
C23 C24 1.389(8) . ?
C23 C28 1.530(8) . ?
C24 C25 1.376(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26 0.9500 . ?
C27 C31 1.527(7) . ?
C28 C29 1.524(11) . ?
C28 C30 1.535(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.513(9) . ?
C31 C34 1.525(8) . ?
C31 H31 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Rh2 N103 1.899(5) . ?
Rh2 N101 2.035(4) 3_655 ?
Rh2 N101 2.035(4) . ?
Rh2 Cl2 2.3400(15) . ?
N101 C101 1.298(6) . ?
N101 C106 1.436(6) . ?
N103 C102 1.357(5) . ?
N103 C102 1.357(5) 3_655 ?
C101 C102 1.460(7) . ?
C101 C105 1.488(7) . ?
C102 C103 1.389(7) . ?
C103 C104 1.391(7) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 C111 1.394(8) . ?
C106 C107 1.400(7) . ?
C107 C108 1.395(8) . ?
C107 C112 1.518(9) . ?
C108 C109 1.376(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.381(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.382(9) . ?
C110 H110 0.9500 . ?
C111 C115 1.512(9) . ?
C112 C114 1.513(10) . ?
C112 C113 1.535(9) . ?
C112 H112 1.0000 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 C116 1.516(13) . ?
C115 C117 1.534(12) . ?
C115 H115 1.0000 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
O1S C4S 1.390(13) . ?
O1S C1S 1.42(2) . ?
C1S C2S 1.47(2) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.445(18) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.41(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1T C4T 1.35(2) . ?
O1T C1T 1.46(2) . ?
C1T C2T 1.473(18) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.44(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.35(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C1R C2R 1.54(2) . ?
C1R H1R1 0.9800 . ?
C1R H1R2 0.9800 . ?
C1R H1R3 0.9800 . ?
C2R C3R 1.49(2) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.40(2) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R C5R 1.57(2) . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
C5R H5R1 0.9800 . ?
C5R H5R2 0.9800 . ?
C5R H5R3 0.9800 . ?
