#------------------------------------------------------------------------------
#$Date: 2020-05-12 01:45:42 +0300 (Tue, 12 May 2020) $
#$Revision: 251954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134944.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_4134944
loop_
_publ_author_name
'Kim, Sangmin'
'Zhong, Hongyu'
'Park, Yoonsu'
'Loose, Florian'
'Chirik, Paul J.'
_publ_section_title
;
 Catalytic Hydrogenation of a Manganese(V) Nitride to Ammonia.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03346
_journal_year                    2020
_chemical_formula_sum            'C23 H33 Cl N O Rh'
_chemical_formula_weight         477.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-23 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 107.3570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1985(6)
_cell_length_b                   7.9910(4)
_cell_length_c                   21.6147(10)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.73
_cell_volume                     2175.88(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       rod
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_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)+(0.0362P)²+5.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5004
_reflns_number_total             5621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03346_si_002.cif
_cod_data_source_block           SMK12
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4134944
_publcif_datablock.id            {e793700a-8d3e-47e0-b8f9-d320051834e5}
_shelx_shelxl_version_number     2018/3
_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.
;
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.27948(18) 0.6165(3) 0.49107(11) 0.0104(4) Uani 1 1 d . . . . .
C1S C 0.2557(3) -0.1134(5) 0.6519(2) 0.0479(10) Uani 1 1 d . . . . .
H1S1 H 0.306726 -0.184071 0.682329 0.057 Uiso 1 1 calc R U . . .
H1S2 H 0.241666 -0.159343 0.608644 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2297(2) 0.5181(3) 0.52694(12) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.160073 0.483309 0.508102 0.019 Uiso 1 1 calc R U . . .
C2S C 0.2945(3) 0.0627(5) 0.6547(2) 0.0449(9) Uani 1 1 d . . . . .
H2S1 H 0.369767 0.067084 0.677685 0.054 Uiso 1 1 calc R U . . .
H2S2 H 0.283651 0.105292 0.611229 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2829(2) 0.4712(4) 0.59061(13) 0.0197(5) Uani 1 1 d . . . . .
H3 H 0.247664 0.408998 0.614198 0.024 Uiso 1 1 calc R U . . .
O1S O 0.2372(2) 0.1618(3) 0.68750(13) 0.0429(6) Uani 1 1 d . . . . .
C4 C 0.3886(2) 0.5169(4) 0.61902(12) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.423325 0.486577 0.661620 0.024 Uiso 1 1 calc R U . . .
C4S C 0.1776(2) 0.0524(4) 0.71466(15) 0.0294(7) Uani 1 1 d . . . . .
H4S1 H 0.112444 0.105834 0.716339 0.035 Uiso 1 1 calc R U . . .
H4S2 H 0.218264 0.019898 0.758216 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4419(2) 0.6078(3) 0.58367(12) 0.0163(5) Uani 1 1 d . . . . .
H5 H 0.513022 0.635212 0.601930 0.020 Uiso 1 1 calc R U . . .
C6 C 0.38764(18) 0.6580(3) 0.52018(11) 0.0121(4) Uani 1 1 d . . . . .
C7 C 0.43749(18) 0.7446(3) 0.47724(11) 0.0115(4) Uani 1 1 d . . . . .
C8 C 0.55356(19) 0.7872(3) 0.49766(13) 0.0171(5) Uani 1 1 d . . . . .
H8A H 0.585440 0.752770 0.541745 0.026 Uiso 1 1 calc R U . . .
H8B H 0.587445 0.730276 0.470070 0.026 Uiso 1 1 calc R U . . .
H8C H 0.562015 0.905834 0.494215 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4125(2) 0.8477(4) 0.36931(12) 0.0179(5) Uani 1 1 d . . . . .
H9A H 0.354305 0.862296 0.330572 0.027 Uiso 1 1 calc R U . . .
H9B H 0.444985 0.954135 0.383345 0.027 Uiso 1 1 calc R U . . .
H9C H 0.463953 0.773626 0.360636 0.027 Uiso 1 1 calc R U . . .
C10 C 0.06616(18) 0.7849(3) 0.41101(12) 0.0123(4) Uani 1 1 d . . . . .
C11 C 0.04676(18) 0.6713(3) 0.35794(12) 0.0130(5) Uani 1 1 d . . . . .
C12 C 0.08355(18) 0.7509(3) 0.30761(11) 0.0125(4) Uani 1 1 d . . . . .
C13 C 0.12828(17) 0.9058(3) 0.33074(11) 0.0115(4) Uani 1 1 d . . . . .
C14 C 0.12450(18) 0.9250(3) 0.39743(11) 0.0116(4) Uani 1 1 d . . . . .
C15 C 0.0260(2) 0.7701(4) 0.46884(13) 0.0195(5) Uani 1 1 d . . . . .
H15A H 0.050852 0.863509 0.497243 0.029 Uiso 1 1 calc R U . . .
H15B H -0.050157 0.769213 0.454773 0.029 Uiso 1 1 calc R U . . .
H15C H 0.051780 0.667985 0.491511 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0128(2) 0.5094(3) 0.35002(14) 0.0197(5) Uani 1 1 d . . . . .
H16A H -0.013652 0.458496 0.309630 0.030 Uiso 1 1 calc R U . . .
H16B H 0.021402 0.435593 0.385090 0.030 Uiso 1 1 calc R U . . .
H16C H -0.084315 0.530134 0.350263 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0741(2) 0.6750(3) 0.24280(12) 0.0169(5) Uani 1 1 d . . . . .
H17A H 0.040121 0.567808 0.239706 0.025 Uiso 1 1 calc R U . . .
H17B H 0.032515 0.747138 0.209249 0.025 Uiso 1 1 calc R U . . .
H17C H 0.143545 0.661509 0.237883 0.025 Uiso 1 1 calc R U . . .
C18 C 0.1684(2) 1.0361(3) 0.29424(12) 0.0177(5) Uani 1 1 d . . . . .
H18A H 0.194871 1.129990 0.322106 0.027 Uiso 1 1 calc R U . . .
H18B H 0.224473 0.989960 0.279722 0.027 Uiso 1 1 calc R U . . .
H18C H 0.111527 1.072194 0.257484 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1572(2) 1.0784(3) 0.43826(12) 0.0164(5) Uani 1 1 d . . . . .
H19A H 0.195234 1.152264 0.418082 0.025 Uiso 1 1 calc R U . . .
H19B H 0.095180 1.134332 0.442468 0.025 Uiso 1 1 calc R U . . .
H19C H 0.202031 1.047076 0.480413 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26563(4) 0.44179(7) 0.36012(3) 0.01368(12) Uani 1 1 d . . . . .
N1 N 0.37359(15) 0.7761(3) 0.42008(10) 0.0113(4) Uani 1 1 d . . . . .
Rh1 Rh 0.21661(2) 0.70057(2) 0.39959(2) 0.00824(6) Uani 1 1 d . . . . .
C3S C 0.1537(3) -0.0969(4) 0.6707(2) 0.0410(9) Uani 1 1 d . . . . .
H3S1 H 0.092933 -0.076944 0.633051 0.049 Uiso 1 1 calc R U . . .
H3S2 H 0.140718 -0.195829 0.693242 0.049 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C1 C6 117.6(2) . . ?
C2 C1 Rh1 127.37(17) . . ?
C6 C1 Rh1 115.00(17) . . ?
C2S C1S C3S 103.1(3) . . ?
C2S C1S H1S1 111.1 . . ?
C3S C1S H1S1 111.1 . . ?
C2S C1S H1S2 111.1 . . ?
C3S C1S H1S2 111.1 . . ?
H1S1 C1S H1S2 109.1 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
O1S C2S C1S 108.6(3) . . ?
O1S C2S H2S1 110.0 . . ?
C1S C2S H2S1 110.0 . . ?
O1S C2S H2S2 110.0 . . ?
C1S C2S H2S2 110.0 . . ?
H2S1 C2S H2S2 108.4 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4S O1S C2S 107.9(3) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
O1S C4S C3S 105.5(3) . . ?
O1S C4S H4S1 110.6 . . ?
C3S C4S H4S1 110.6 . . ?
O1S C4S H4S2 110.6 . . ?
C3S C4S H4S2 110.6 . . ?
H4S1 C4S H4S2 108.8 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 C7 124.1(2) . . ?
C1 C6 C7 114.4(2) . . ?
N1 C7 C6 114.2(2) . . ?
N1 C7 C8 123.6(2) . . ?
C6 C7 C8 122.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C14 108.1(2) . . ?
C11 C10 C15 126.6(2) . . ?
C14 C10 C15 125.1(2) . . ?
C11 C10 Rh1 70.29(13) . . ?
C14 C10 Rh1 69.88(13) . . ?
C15 C10 Rh1 129.02(17) . . ?
C10 C11 C12 107.6(2) . . ?
C10 C11 C16 127.2(2) . . ?
C12 C11 C16 124.8(2) . . ?
C10 C11 Rh1 71.42(13) . . ?
C12 C11 Rh1 74.33(13) . . ?
C16 C11 Rh1 125.73(17) . . ?
C13 C12 C11 108.5(2) . . ?
C13 C12 C17 127.0(2) . . ?
C11 C12 C17 124.5(2) . . ?
C13 C12 Rh1 73.06(13) . . ?
C11 C12 Rh1 67.17(13) . . ?
C17 C12 Rh1 125.23(17) . . ?
C12 C13 C14 108.0(2) . . ?
C12 C13 C18 127.3(2) . . ?
C14 C13 C18 124.5(2) . . ?
C12 C13 Rh1 71.14(14) . . ?
C14 C13 Rh1 66.12(13) . . ?
C18 C13 Rh1 130.61(16) . . ?
C10 C14 C13 107.3(2) . . ?
C10 C14 C19 126.5(2) . . ?
C13 C14 C19 125.3(2) . . ?
C10 C14 Rh1 71.43(13) . . ?
C13 C14 Rh1 75.53(13) . . ?
C19 C14 Rh1 127.32(16) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 N1 C9 121.2(2) . . ?
C7 N1 Rh1 118.12(16) . . ?
C9 N1 Rh1 120.43(15) . . ?
C1 Rh1 N1 78.18(9) . . ?
C1 Rh1 C14 111.22(9) . . ?
N1 Rh1 C14 106.43(8) . . ?
C1 Rh1 C11 116.34(9) . . ?
N1 Rh1 C11 164.65(9) . . ?
C14 Rh1 C11 64.79(9) . . ?
C1 Rh1 C10 96.56(9) . . ?
N1 Rh1 C10 140.46(9) . . ?
C14 Rh1 C10 38.69(9) . . ?
C11 Rh1 C10 38.29(9) . . ?
C1 Rh1 C12 154.84(9) . . ?
N1 Rh1 C12 126.87(8) . . ?
C14 Rh1 C12 63.18(9) . . ?
C11 Rh1 C12 38.50(9) . . ?
C10 Rh1 C12 63.25(9) . . ?
C1 Rh1 C13 149.04(9) . . ?
N1 Rh1 C13 102.30(8) . . ?
C14 Rh1 C13 38.36(8) . . ?
C11 Rh1 C13 62.81(9) . . ?
C10 Rh1 C13 63.07(8) . . ?
C12 Rh1 C13 35.80(9) . . ?
C1 Rh1 Cl1 89.18(7) . . ?
N1 Rh1 Cl1 88.21(6) . . ?
C14 Rh1 Cl1 156.68(6) . . ?
C11 Rh1 Cl1 96.59(7) . . ?
C10 Rh1 Cl1 131.19(7) . . ?
C12 Rh1 Cl1 93.54(7) . . ?
C13 Rh1 Cl1 121.74(6) . . ?
C4S C3S C1S 101.7(3) . . ?
C4S C3S H3S1 111.4 . . ?
C1S C3S H3S1 111.4 . . ?
C4S C3S H3S2 111.4 . . ?
C1S C3S H3S2 111.4 . . ?
H3S1 C3S H3S2 109.3 . . ?
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
C1 C2 1.398(3) . ?
C1 C6 1.417(3) . ?
C1 Rh1 2.018(2) . ?
C1S C2S 1.493(6) . ?
C1S C3S 1.523(5) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9300 . ?
C2S O1S 1.421(4) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3 C4 1.395(4) . ?
C3 H3 0.9300 . ?
O1S C4S 1.416(4) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C4S C3S 1.499(5) . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(3) . ?
C7 N1 1.296(3) . ?
C7 C8 1.501(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.460(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.425(3) . ?
C10 C14 1.437(3) . ?
C10 C15 1.501(3) . ?
C10 Rh1 2.180(2) . ?
C11 C12 1.462(3) . ?
C11 C16 1.497(3) . ?
C11 Rh1 2.165(2) . ?
C12 C13 1.398(4) . ?
C12 C17 1.497(3) . ?
C12 Rh1 2.262(2) . ?
C13 C14 1.465(3) . ?
C13 C18 1.496(3) . ?
C13 Rh1 2.286(2) . ?
C14 C19 1.497(3) . ?
C14 Rh1 2.159(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl1 Rh1 2.3983(6) . ?
N1 Rh1 2.0751(19) . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
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 C1 C2 C3 3.8(4) . . . . ?
Rh1 C1 C2 C3 -178.96(19) . . . . ?
C3S C1S C2S O1S 13.6(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C1S C2S O1S C4S 9.6(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2S O1S C4S C3S -29.5(4) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -175.9(2) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
Rh1 C1 C6 C5 -179.99(19) . . . . ?
C2 C1 C6 C7 173.4(2) . . . . ?
Rh1 C1 C6 C7 -4.2(3) . . . . ?
C5 C6 C7 N1 178.5(2) . . . . ?
C1 C6 C7 N1 2.8(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C1 C6 C7 C8 -175.3(2) . . . . ?
C14 C10 C11 C12 -6.2(3) . . . . ?
C15 C10 C11 C12 169.4(2) . . . . ?
Rh1 C10 C11 C12 -66.08(15) . . . . ?
C14 C10 C11 C16 -178.9(2) . . . . ?
C15 C10 C11 C16 -3.3(4) . . . . ?
Rh1 C10 C11 C16 121.2(2) . . . . ?
C14 C10 C11 Rh1 59.92(16) . . . . ?
C15 C10 C11 Rh1 -124.5(2) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C16 C11 C12 C13 175.4(2) . . . . ?
Rh1 C11 C12 C13 -61.69(16) . . . . ?
C10 C11 C12 C17 -177.8(2) . . . . ?
C16 C11 C12 C17 -4.9(4) . . . . ?
Rh1 C11 C12 C17 118.0(2) . . . . ?
C10 C11 C12 Rh1 64.15(16) . . . . ?
C16 C11 C12 Rh1 -122.9(2) . . . . ?
C11 C12 C13 C14 2.2(3) . . . . ?
C17 C12 C13 C14 -177.6(2) . . . . ?
Rh1 C12 C13 C14 -55.86(15) . . . . ?
C11 C12 C13 C18 -174.8(2) . . . . ?
C17 C12 C13 C18 5.5(4) . . . . ?
Rh1 C12 C13 C18 127.2(2) . . . . ?
C11 C12 C13 Rh1 58.02(16) . . . . ?
C17 C12 C13 Rh1 -121.7(2) . . . . ?
C11 C10 C14 C13 7.5(3) . . . . ?
C15 C10 C14 C13 -168.2(2) . . . . ?
Rh1 C10 C14 C13 67.63(15) . . . . ?
C11 C10 C14 C19 176.7(2) . . . . ?
C15 C10 C14 C19 1.0(4) . . . . ?
Rh1 C10 C14 C19 -123.2(2) . . . . ?
C11 C10 C14 Rh1 -60.18(16) . . . . ?
C15 C10 C14 Rh1 124.2(2) . . . . ?
C12 C13 C14 C10 -5.9(3) . . . . ?
C18 C13 C14 C10 171.1(2) . . . . ?
Rh1 C13 C14 C10 -64.87(15) . . . . ?
C12 C13 C14 C19 -175.3(2) . . . . ?
C18 C13 C14 C19 1.7(4) . . . . ?
Rh1 C13 C14 C19 125.8(2) . . . . ?
C12 C13 C14 Rh1 58.93(16) . . . . ?
C18 C13 C14 Rh1 -124.0(2) . . . . ?
C6 C7 N1 C9 -174.2(2) . . . . ?
C8 C7 N1 C9 3.9(4) . . . . ?
C6 C7 N1 Rh1 -0.2(3) . . . . ?
C8 C7 N1 Rh1 177.91(18) . . . . ?
O1S C4S C3S C1S 36.8(3) . . . . ?
C2S C1S C3S C4S -29.9(4) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{e793700a-8d3e-47e0-b8f9-d320051834e5} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{e793700a-8d3e-47e0-b8f9-d320051834e5} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
