#------------------------------------------------------------------------------
#$Date: 2020-05-12 01:45:42 +0300 (Tue, 12 May 2020) $
#$Revision: 251954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134945.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_4134945
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            'C19 H26 N Rh'
_chemical_formula_weight         371.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-23 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 102.900(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8238(7)
_cell_length_b                   7.5442(4)
_cell_length_c                   17.2155(10)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.43
_cell_volume                     1623.48(16)
_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 0.996
_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  0.1055
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.693
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       rod
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0615
_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)+(0.0291P)²+12.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3015
_reflns_number_total             4165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03346_si_002.cif
_cod_data_source_block           SMK13
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134945
_publcif_datablock.id            {f57bf548-b67b-4193-a055-d684f18a0aef}
_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.
;
_shelx_estimated_absorpt_t_min   0.6995
_shelx_estimated_absorpt_t_max   0.7458
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5823(4) 0.7766(6) 0.6934(3) 0.0131(10) Uani 1 1 d . . . . .
C2 C 0.6750(4) 0.8882(7) 0.6989(3) 0.0131(9) Uani 1 1 d . . . . .
C3 C 0.6916(4) 0.9103(6) 0.6207(3) 0.0138(10) Uani 1 1 d . . . . .
C4 C 0.6070(4) 0.8195(6) 0.5656(3) 0.0137(10) Uani 1 1 d . . . . .
C5 C 0.5385(4) 0.7420(6) 0.6096(3) 0.0132(10) Uani 1 1 d . . . . .
C6 C 0.5261(4) 0.7362(7) 0.7591(3) 0.0158(11) Uani 1 1 d . . . . .
H6A H 0.466757 0.658511 0.739360 0.024 Uiso 1 1 calc R U . . .
H6B H 0.575051 0.679753 0.802341 0.024 Uiso 1 1 calc R U . . .
H6C H 0.500450 0.844370 0.777521 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7399(4) 0.9689(7) 0.7735(3) 0.0168(11) Uani 1 1 d . . . . .
H7A H 0.711560 0.932498 0.818119 0.025 Uiso 1 1 calc R U . . .
H7B H 0.812811 0.930390 0.781231 0.025 Uiso 1 1 calc R U . . .
H7C H 0.736877 1.095767 0.769082 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7756(4) 1.0237(7) 0.5973(3) 0.0205(12) Uani 1 1 d . . . . .
H8A H 0.769545 1.015302 0.540778 0.031 Uiso 1 1 calc R U . . .
H8B H 0.765924 1.144756 0.611359 0.031 Uiso 1 1 calc R U . . .
H8C H 0.845206 0.983749 0.624655 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5877(4) 0.8299(7) 0.4763(3) 0.0190(11) Uani 1 1 d . . . . .
H9A H 0.646755 0.889269 0.461678 0.029 Uiso 1 1 calc R U . . .
H9B H 0.581132 0.712382 0.454394 0.029 Uiso 1 1 calc R U . . .
H9C H 0.523036 0.894793 0.455822 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4335(4) 0.6520(7) 0.5772(3) 0.0169(11) Uani 1 1 d . . . . .
H10A H 0.403851 0.611513 0.620580 0.025 Uiso 1 1 calc R U . . .
H10B H 0.385020 0.734190 0.545232 0.025 Uiso 1 1 calc R U . . .
H10C H 0.444455 0.552634 0.545130 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7926(4) 0.4990(7) 0.7462(3) 0.0138(10) Uani 1 1 d . . . . .
C12 C 0.7761(4) 0.4895(7) 0.8243(3) 0.0180(11) Uani 1 1 d . . . . .
H12 H 0.714141 0.537412 0.835253 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8505(4) 0.4099(7) 0.8850(3) 0.0218(12) Uani 1 1 d . . . . .
H13 H 0.838932 0.407973 0.936441 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9430(4) 0.3325(7) 0.8696(3) 0.0230(12) Uani 1 1 d . . . . .
H14 H 0.992718 0.280189 0.910864 0.028 Uiso 1 1 calc R U . . .
C15 C 0.9607(4) 0.3334(7) 0.7939(3) 0.0178(11) Uani 1 1 d . . . . .
H15 H 1.021571 0.280054 0.783500 0.021 Uiso 1 1 calc R U . . .
C16 C 0.8863(4) 0.4155(6) 0.7322(3) 0.0143(10) Uani 1 1 d . . . . .
C17 C 0.8965(4) 0.4248(6) 0.6499(3) 0.0146(11) Uani 1 1 d . . . . .
C18 C 0.9864(4) 0.3338(7) 0.6210(3) 0.0209(12) Uani 1 1 d . . . . .
H18A H 1.032798 0.274919 0.664955 0.031 Uiso 1 1 calc R U . . .
H18B H 0.956858 0.248334 0.580799 0.031 Uiso 1 1 calc R U . . .
H18C H 1.026528 0.420443 0.599069 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8205(4) 0.5360(8) 0.5182(3) 0.0192(11) Uani 1 1 d . . . . .
H19A H 0.759769 0.606130 0.493245 0.029 Uiso 1 1 calc R U . . .
H19B H 0.884958 0.594217 0.512549 0.029 Uiso 1 1 calc R U . . .
H19C H 0.815978 0.421577 0.493331 0.029 Uiso 1 1 calc R U . . .
N1 N 0.8217(3) 0.5149(5) 0.6032(2) 0.0134(9) Uani 1 1 d . . . . .
Rh1 Rh 0.69982(3) 0.61650(5) 0.65104(2) 0.01058(12) Uani 1 1 d . . . . .
H1 H 0.652(4) 0.428(7) 0.644(3) 0.023(15) Uiso 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 0.0033 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'
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'
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 C5 107.5(4) . . ?
C2 C1 C6 126.6(4) . . ?
C5 C1 C6 124.6(4) . . ?
C2 C1 Rh1 74.0(3) . . ?
C5 C1 Rh1 73.2(3) . . ?
C6 C1 Rh1 128.5(3) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 C7 126.5(4) . . ?
C1 C2 C7 125.9(4) . . ?
C3 C2 Rh1 72.4(3) . . ?
C1 C2 Rh1 68.1(3) . . ?
C7 C2 Rh1 125.9(3) . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 C8 125.0(5) . . ?
C2 C3 Rh1 71.1(3) . . ?
C4 C3 Rh1 71.2(3) . . ?
C8 C3 Rh1 128.2(3) . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 C9 126.3(5) . . ?
C3 C4 C9 125.0(4) . . ?
C5 C4 Rh1 70.8(3) . . ?
C3 C4 Rh1 71.7(3) . . ?
C9 C4 Rh1 129.9(3) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 C10 127.1(5) . . ?
C1 C5 C10 124.6(4) . . ?
C4 C5 Rh1 72.8(3) . . ?
C1 C5 Rh1 68.6(3) . . ?
C10 C5 Rh1 127.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.8(5) . . ?
C12 C11 Rh1 128.0(4) . . ?
C16 C11 Rh1 115.3(4) . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 C17 124.4(5) . . ?
C11 C16 C17 114.0(4) . . ?
N1 C17 C16 114.5(4) . . ?
N1 C17 C18 123.0(5) . . ?
C16 C17 C18 122.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 N1 C19 121.0(4) . . ?
C17 N1 Rh1 117.9(3) . . ?
C19 N1 Rh1 121.0(3) . . ?
C11 Rh1 N1 78.36(18) . . ?
C11 Rh1 C1 107.46(19) . . ?
N1 Rh1 C1 168.01(17) . . ?
C11 Rh1 C5 141.62(19) . . ?
N1 Rh1 C5 139.06(17) . . ?
C1 Rh1 C5 38.23(18) . . ?
C11 Rh1 C2 102.07(19) . . ?
N1 Rh1 C2 131.44(16) . . ?
C1 Rh1 C2 37.89(17) . . ?
C5 Rh1 C2 62.46(17) . . ?
C11 Rh1 C4 163.49(19) . . ?
N1 Rh1 C4 109.01(17) . . ?
C1 Rh1 C4 62.67(18) . . ?
C5 Rh1 C4 36.41(17) . . ?
C2 Rh1 C4 61.81(17) . . ?
C11 Rh1 C3 127.4(2) . . ?
N1 Rh1 C3 105.65(16) . . ?
C1 Rh1 C3 62.42(17) . . ?
C5 Rh1 C3 61.52(17) . . ?
C2 Rh1 C3 36.52(18) . . ?
C4 Rh1 C3 37.08(18) . . ?
C11 Rh1 H1 79(2) . . ?
N1 Rh1 H1 87(2) . . ?
C1 Rh1 H1 104(2) . . ?
C5 Rh1 H1 92(2) . . ?
C2 Rh1 H1 141(2) . . ?
C4 Rh1 H1 115(2) . . ?
C3 Rh1 H1 152(2) . . ?
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 1.443(7) . ?
C1 C5 1.450(7) . ?
C1 C6 1.502(7) . ?
C1 Rh1 2.180(5) . ?
C2 C3 1.420(7) . ?
C2 C7 1.495(7) . ?
C2 Rh1 2.258(5) . ?
C3 C4 1.444(7) . ?
C3 C8 1.500(7) . ?
C3 Rh1 2.274(5) . ?
C4 C5 1.409(7) . ?
C4 C9 1.503(7) . ?
C4 Rh1 2.268(5) . ?
C5 C10 1.500(7) . ?
C5 Rh1 2.242(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.408(7) . ?
C11 C16 1.425(7) . ?
C11 Rh1 2.003(5) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.454(7) . ?
C17 N1 1.298(6) . ?
C17 C18 1.518(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N1 1.469(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 Rh1 2.069(4) . ?
Rh1 H1 1.55(6) . ?
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
C5 C1 C2 C3 -4.0(5) . . . . ?
C6 C1 C2 C3 -171.5(5) . . . . ?
Rh1 C1 C2 C3 62.0(3) . . . . ?
C5 C1 C2 C7 174.6(5) . . . . ?
C6 C1 C2 C7 7.1(8) . . . . ?
Rh1 C1 C2 C7 -119.4(5) . . . . ?
C5 C1 C2 Rh1 -66.0(3) . . . . ?
C6 C1 C2 Rh1 126.4(5) . . . . ?
C1 C2 C3 C4 2.5(5) . . . . ?
C7 C2 C3 C4 -176.2(5) . . . . ?
Rh1 C2 C3 C4 61.8(3) . . . . ?
C1 C2 C3 C8 176.6(5) . . . . ?
C7 C2 C3 C8 -2.0(8) . . . . ?
Rh1 C2 C3 C8 -124.1(5) . . . . ?
C1 C2 C3 Rh1 -59.3(3) . . . . ?
C7 C2 C3 Rh1 122.1(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C8 C3 C4 C5 -174.2(5) . . . . ?
Rh1 C3 C4 C5 61.8(3) . . . . ?
C2 C3 C4 C9 172.0(5) . . . . ?
C8 C3 C4 C9 -2.3(8) . . . . ?
Rh1 C3 C4 C9 -126.3(5) . . . . ?
C2 C3 C4 Rh1 -61.7(3) . . . . ?
C8 C3 C4 Rh1 124.1(5) . . . . ?
C3 C4 C5 C1 -2.6(5) . . . . ?
C9 C4 C5 C1 -174.3(5) . . . . ?
Rh1 C4 C5 C1 59.8(3) . . . . ?
C3 C4 C5 C10 172.7(5) . . . . ?
C9 C4 C5 C10 1.0(8) . . . . ?
Rh1 C4 C5 C10 -124.9(5) . . . . ?
C3 C4 C5 Rh1 -62.4(3) . . . . ?
C9 C4 C5 Rh1 125.9(5) . . . . ?
C2 C1 C5 C4 4.1(5) . . . . ?
C6 C1 C5 C4 171.9(5) . . . . ?
Rh1 C1 C5 C4 -62.4(3) . . . . ?
C2 C1 C5 C10 -171.3(4) . . . . ?
C6 C1 C5 C10 -3.5(8) . . . . ?
Rh1 C1 C5 C10 122.1(5) . . . . ?
C2 C1 C5 Rh1 66.5(3) . . . . ?
C6 C1 C5 Rh1 -125.6(5) . . . . ?
C16 C11 C12 C13 3.1(8) . . . . ?
Rh1 C11 C12 C13 -177.0(4) . . . . ?
C11 C12 C13 C14 -1.8(8) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C14 C15 C16 C17 180.0(5) . . . . ?
C12 C11 C16 C15 -2.3(7) . . . . ?
Rh1 C11 C16 C15 177.7(4) . . . . ?
C12 C11 C16 C17 177.9(4) . . . . ?
Rh1 C11 C16 C17 -2.0(6) . . . . ?
C15 C16 C17 N1 -176.5(5) . . . . ?
C11 C16 C17 N1 3.2(6) . . . . ?
C15 C16 C17 C18 4.5(8) . . . . ?
C11 C16 C17 C18 -175.8(4) . . . . ?
C16 C17 N1 C19 -179.7(4) . . . . ?
C18 C17 N1 C19 -0.8(7) . . . . ?
C16 C17 N1 Rh1 -2.9(6) . . . . ?
C18 C17 N1 Rh1 176.1(4) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{f57bf548-b67b-4193-a055-d684f18a0aef} '_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
{f57bf548-b67b-4193-a055-d684f18a0aef} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
