#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012902.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_7012902
loop_
_publ_author_name
'Adams, Christopher J.'
'Connelly, Neil G.'
'Emslie, David J. H.'
'Hayward, Owen D.'
'Manson, Tania'
'Guy Orpen, A.'
'Rieger, Philip H.'
_publ_section_title
;
 The substitution chemistry of the
 tris(3,5-dimethylpyrazolyl)methanerhodium complex [Rh(CO)2{HC(pz?)3}]+
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2835
_journal_paper_doi               10.1039/b302440g
_journal_year                    2003
_chemical_formula_sum            'C27 H40 F6 N6 O2 P Rh'
_chemical_formula_weight         726.51
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.89(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   8.960(2)
_cell_length_b                   12.110(3)
_cell_length_c                   14.639(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1554.3(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10053
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.672
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3605
_reflns_number_total             4700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302440g.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7012902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.66294(4) 0.80144(4) 0.57908(4) 0.02863(11) Uani 1 1 d . . .
O1 O 0.5863(5) 0.5856(3) 0.6992(3) 0.0378(11) Uani 1 1 d . . .
O2 O -0.6433(6) 0.4775(5) -0.2440(4) 0.0745(17) Uani 1 1 d . . .
N1 N 0.4985(6) 0.6294(4) 0.4511(3) 0.0278(11) Uani 1 1 d . . .
N2 N 0.3511(6) 0.6327(5) 0.4681(4) 0.0332(14) Uani 1 1 d . . .
N3 N 0.4468(5) 0.8090(4) 0.3914(3) 0.0296(10) Uani 1 1 d . . .
N6 N 0.7711(7) 0.7683(5) 0.4663(5) 0.0264(14) Uani 1 1 d . . .
N4 N 0.4860(5) 0.8667(4) 0.4724(4) 0.0270(12) Uani 1 1 d . . .
N5 N 0.6829(5) 0.7267(4) 0.3856(3) 0.0281(11) Uani 1 1 d . . .
C1 C 0.5239(6) 0.7068(5) 0.3801(4) 0.0305(13) Uani 1 1 d . . .
H1 H 0.4792 0.6754 0.3172 0.037 Uiso 1 1 calc R . .
C2 C 0.6944(7) 0.6782(5) 0.2207(4) 0.0415(16) Uani 1 1 d . . .
H2A H 0.7724 0.6764 0.1827 0.062 Uiso 1 1 calc R . .
H2B H 0.6120 0.7282 0.1921 0.062 Uiso 1 1 calc R . .
H2C H 0.6531 0.6037 0.2245 0.062 Uiso 1 1 calc R . .
C3 C 0.7632(7) 0.7177(5) 0.3157(4) 0.0340(15) Uani 1 1 d . . .
C4 C 0.9062(9) 0.7522(7) 0.3544(6) 0.045(2) Uani 1 1 d . . .
H4 H 0.9898 0.7555 0.3238 0.054 Uiso 1 1 calc R . .
C5 C 0.9094(9) 0.7825(6) 0.4479(6) 0.0305(19) Uani 1 1 d . . .
C6 C 1.0402(6) 0.8306(6) 0.5161(4) 0.0409(16) Uani 1 1 d . . .
H6A H 1.0439 0.9105 0.5064 0.061 Uiso 1 1 calc R . .
H6B H 1.1356 0.7970 0.5069 0.061 Uiso 1 1 calc R . .
H6C H 1.0271 0.8157 0.5798 0.061 Uiso 1 1 calc R . .
C7 C 0.2628(7) 0.8079(6) 0.2377(4) 0.0446(17) Uani 1 1 d . . .
H7A H 0.1716 0.8492 0.2079 0.067 Uiso 1 1 calc R . .
H7B H 0.2351 0.7308 0.2462 0.067 Uiso 1 1 calc R . .
H7C H 0.3385 0.8108 0.1981 0.067 Uiso 1 1 calc R . .
C8 C 0.3286(6) 0.8581(5) 0.3311(4) 0.0319(14) Uani 1 1 d . . .
C9 C 0.2965(7) 0.9520(5) 0.3740(4) 0.0364(15) Uani 1 1 d . . .
H9 H 0.2212 1.0051 0.3490 0.044 Uiso 1 1 calc R . .
C10 C 0.3955(6) 0.9566(5) 0.4630(4) 0.0296(14) Uani 1 1 d . . .
C11 C 0.4025(7) 1.0430(5) 0.5340(5) 0.0398(16) Uani 1 1 d . . .
H11A H 0.3588 1.0150 0.5856 0.060 Uiso 1 1 calc R . .
H11B H 0.3444 1.1076 0.5062 0.060 Uiso 1 1 calc R . .
H11C H 0.5091 1.0642 0.5576 0.060 Uiso 1 1 calc R . .
C12 C 0.7127(7) 0.4932(6) 0.4463(5) 0.0462(18) Uani 1 1 d . . .
H12A H 0.7407 0.4196 0.4720 0.069 Uiso 1 1 calc R . .
H12B H 0.7903 0.5467 0.4752 0.069 Uiso 1 1 calc R . .
H12C H 0.7063 0.4922 0.3787 0.069 Uiso 1 1 calc R . .
C13 C 0.5614(7) 0.5255(5) 0.4663(4) 0.0291(13) Uani 1 1 d . . .
C14 C 0.4592(7) 0.4638(5) 0.5021(4) 0.0336(14) Uani 1 1 d . . .
H14 H 0.4723 0.3899 0.5240 0.040 Uiso 1 1 calc R . .
C15 C 0.3298(7) 0.5318(5) 0.4999(4) 0.0359(15) Uani 1 1 d . . .
C16 C 0.1842(8) 0.5027(6) 0.5310(5) 0.055(2) Uani 1 1 d . . .
H16A H 0.2023 0.5039 0.5994 0.083 Uiso 1 1 calc R . .
H16B H 0.1508 0.4288 0.5084 0.083 Uiso 1 1 calc R . .
H16C H 0.1050 0.5567 0.5056 0.083 Uiso 1 1 calc R . .
C17 C 0.6410(6) 0.6795(5) 0.7003(4) 0.0291(13) Uani 1 1 d . . .
C18 C 0.7982(6) 0.7101(5) 0.6917(4) 0.0310(14) Uani 1 1 d . . .
C19 C 0.8186(7) 0.8233(5) 0.7108(5) 0.0312(16) Uani 1 1 d . . .
C20 C 0.6720(7) 0.8715(5) 0.7144(4) 0.0313(14) Uani 1 1 d . . .
C21 C 0.5631(9) 0.7861(6) 0.7005(5) 0.0288(19) Uani 1 1 d . . .
C22 C 0.9163(8) 0.6224(7) 0.6853(6) 0.043(2) Uani 1 1 d . . .
H22A H 0.9954 0.6543 0.6549 0.051 Uiso 1 1 calc R . .
H22B H 0.8668 0.5610 0.6457 0.051 Uiso 1 1 calc R . .
C23 C 0.9915(7) 0.5775(6) 0.7804(5) 0.0496(18) Uani 1 1 d . . .
H23A H 1.0484 0.6367 0.8179 0.074 Uiso 1 1 calc R . .
H23B H 1.0616 0.5177 0.7728 0.074 Uiso 1 1 calc R . .
H23C H 0.9131 0.5490 0.8121 0.074 Uiso 1 1 calc R . .
C24 C 0.9650(7) 0.8872(6) 0.7367(5) 0.0459(17) Uani 1 1 d . . .
H24A H 0.9861 0.9033 0.8037 0.069 Uiso 1 1 calc R . .
H24B H 0.9555 0.9566 0.7015 0.069 Uiso 1 1 calc R . .
H24C H 1.0487 0.8434 0.7216 0.069 Uiso 1 1 calc R . .
C25 C 0.6527(7) 0.9883(5) 0.7450(4) 0.0378(15) Uani 1 1 d . . .
H25A H 0.5439 1.0042 0.7394 0.057 Uiso 1 1 calc R . .
H25B H 0.6958 1.0394 0.7054 0.057 Uiso 1 1 calc R . .
H25C H 0.7057 0.9974 0.8101 0.057 Uiso 1 1 calc R . .
C26 C 0.3991(9) 0.7899(6) 0.7107(6) 0.034(2) Uani 1 1 d . . .
H26A H 0.3393 0.7327 0.6706 0.041 Uiso 1 1 calc R . .
H26B H 0.3545 0.8629 0.6907 0.041 Uiso 1 1 calc R . .
C27 C 0.3925(8) 0.7693(6) 0.8126(5) 0.0358(19) Uani 1 1 d . . .
H27A H 0.4407 0.6983 0.8327 0.054 Uiso 1 1 calc R . .
H27B H 0.2858 0.7678 0.8191 0.054 Uiso 1 1 calc R . .
H27C H 0.4467 0.8285 0.8514 0.054 Uiso 1 1 calc R . .
P1 P -0.1210(2) 0.83054(15) 0.01597(13) 0.0466(5) Uani 1 1 d . . .
F1 F 0.0419(6) 0.8722(5) 0.0131(5) 0.117(2) Uani 1 1 d . . .
F2 F -0.1008(6) 0.8781(4) 0.1192(4) 0.0930(18) Uani 1 1 d . . .
F3 F -0.1522(7) 0.7798(4) -0.0854(3) 0.0938(18) Uani 1 1 d . . .
F4 F -0.2879(5) 0.7895(4) 0.0227(3) 0.0753(14) Uani 1 1 d . . .
F5 F -0.0567(5) 0.7177(3) 0.0593(3) 0.0655(12) Uani 1 1 d . . .
F6 F -0.1897(7) 0.9452(4) -0.0259(5) 0.117(2) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N6 Rh1 N4 83.7(2) . . ?
N6 Rh1 C20 149.3(2) . . ?
N4 Rh1 C20 114.3(2) . . ?
N6 Rh1 C18 103.0(2) . . ?
N4 Rh1 C18 166.3(2) . . ?
C20 Rh1 C18 65.5(2) . . ?
N6 Rh1 C19 114.0(2) . . ?
N4 Rh1 C19 149.0(2) . . ?
C20 Rh1 C19 39.4(2) . . ?
C18 Rh1 C19 38.2(2) . . ?
N6 Rh1 C21 163.85(19) . . ?
N4 Rh1 C21 105.2(2) . . ?
C20 Rh1 C21 38.2(3) . . ?
C18 Rh1 C21 65.5(3) . . ?
C19 Rh1 C21 64.8(3) . . ?
N6 Rh1 C17 126.4(2) . . ?
N4 Rh1 C17 128.35(19) . . ?
C20 Rh1 C17 62.8(2) . . ?
C18 Rh1 C17 38.3(2) . . ?
C19 Rh1 C17 62.6(2) . . ?
C21 Rh1 C17 37.7(2) . . ?
N6 Rh1 C1 50.6(2) . . ?
N4 Rh1 C1 50.46(18) . . ?
C20 Rh1 C1 159.28(19) . . ?
C18 Rh1 C1 125.4(2) . . ?
C19 Rh1 C1 159.6(2) . . ?
C21 Rh1 C1 125.5(2) . . ?
C17 Rh1 C1 113.15(18) . . ?
N6 Rh1 N2 88.7(2) . . ?
N4 Rh1 N2 59.03(17) . . ?
C20 Rh1 N2 121.6(2) . . ?
C18 Rh1 N2 108.7(2) . . ?
C19 Rh1 N2 141.3(2) . . ?
C21 Rh1 N2 84.7(2) . . ?
C17 Rh1 N2 78.73(17) . . ?
C1 Rh1 N2 41.01(14) . . ?
C13 N1 N2 111.7(5) . . ?
C13 N1 C1 125.8(5) . . ?
N2 N1 C1 113.7(5) . . ?
C15 N2 N1 104.1(5) . . ?
C15 N2 Rh1 121.3(4) . . ?
N1 N2 Rh1 54.3(3) . . ?
N4 N3 C8 111.5(5) . . ?
N4 N3 C1 119.8(5) . . ?
C8 N3 C1 128.6(5) . . ?
C5 N6 N5 105.5(7) . . ?
C5 N6 Rh1 136.6(6) . . ?
N5 N6 Rh1 117.7(4) . . ?
C10 N4 N3 106.5(5) . . ?
C10 N4 Rh1 135.6(4) . . ?
N3 N4 Rh1 117.9(4) . . ?
C3 N5 N6 111.9(5) . . ?
C3 N5 C1 127.9(5) . . ?
N6 N5 C1 120.0(5) . . ?
N5 C1 N3 110.2(5) . . ?
N5 C1 N1 111.6(4) . . ?
N3 C1 N1 108.8(5) . . ?
N5 C1 Rh1 71.7(3) . . ?
N3 C1 Rh1 71.9(3) . . ?
N1 C1 Rh1 70.2(3) . . ?
C4 C3 N5 105.1(6) . . ?
C4 C3 C2 131.9(6) . . ?
N5 C3 C2 123.1(6) . . ?
C3 C4 C5 108.3(7) . . ?
N6 C5 C4 109.2(7) . . ?
N6 C5 C6 123.3(8) . . ?
C4 C5 C6 127.4(8) . . ?
C9 C8 N3 105.9(5) . . ?
C9 C8 C7 132.8(5) . . ?
N3 C8 C7 121.2(6) . . ?
C8 C9 C10 107.8(5) . . ?
N4 C10 C9 108.2(6) . . ?
N4 C10 C11 124.5(6) . . ?
C9 C10 C11 127.3(5) . . ?
C14 C13 N1 106.1(5) . . ?
C14 C13 C12 129.5(6) . . ?
N1 C13 C12 124.4(5) . . ?
C13 C14 C15 106.4(5) . . ?
N2 C15 C14 111.4(5) . . ?
N2 C15 C16 120.9(6) . . ?
C14 C15 C16 127.7(6) . . ?
O1 C17 C21 128.4(6) . . ?
O1 C17 C18 127.4(6) . . ?
C21 C17 C18 103.9(5) . . ?
O1 C17 Rh1 131.5(4) . . ?
C21 C17 Rh1 64.0(4) . . ?
C18 C17 Rh1 63.3(3) . . ?
C19 C18 C17 108.3(5) . . ?
C19 C18 C22 129.2(6) . . ?
C17 C18 C22 121.1(6) . . ?
C19 C18 Rh1 71.3(4) . . ?
C17 C18 Rh1 78.4(3) . . ?
C22 C18 Rh1 127.2(5) . . ?
C18 C19 C20 108.6(5) . . ?
C18 C19 C24 128.6(6) . . ?
C20 C19 C24 122.3(6) . . ?
C18 C19 Rh1 70.6(3) . . ?
C20 C19 Rh1 69.9(4) . . ?
C24 C19 Rh1 131.3(5) . . ?
C21 C20 C19 107.8(6) . . ?
C21 C20 C25 127.9(6) . . ?
C19 C20 C25 123.4(5) . . ?
C21 C20 Rh1 71.5(4) . . ?
C19 C20 Rh1 70.7(4) . . ?
C25 C20 Rh1 131.6(4) . . ?
C20 C21 C17 109.3(6) . . ?
C20 C21 C26 128.7(7) . . ?
C17 C21 C26 120.0(6) . . ?
C20 C21 Rh1 70.3(4) . . ?
C17 C21 Rh1 78.3(4) . . ?
C26 C21 Rh1 131.1(6) . . ?
C18 C22 C23 112.2(6) . . ?
C21 C26 C27 109.1(7) . . ?
F1 P1 F5 91.5(3) . . ?
F1 P1 F3 95.0(4) . . ?
F5 P1 F3 91.2(3) . . ?
F1 P1 F6 89.8(3) . . ?
F5 P1 F6 178.3(4) . . ?
F3 P1 F6 89.9(3) . . ?
F1 P1 F2 89.1(3) . . ?
F5 P1 F2 88.3(3) . . ?
F3 P1 F2 175.9(3) . . ?
F6 P1 F2 90.5(3) . . ?
F1 P1 F4 177.9(4) . . ?
F5 P1 F4 88.5(3) . . ?
F3 P1 F4 87.1(3) . . ?
F6 P1 F4 90.2(3) . . ?
F2 P1 F4 88.8(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 N6 2.118(7) . ?
Rh1 N4 2.135(5) . ?
Rh1 C20 2.141(6) . ?
Rh1 C18 2.142(6) . ?
Rh1 C19 2.151(7) . ?
Rh1 C21 2.156(8) . ?
Rh1 C17 2.348(6) . ?
Rh1 C1 3.140(6) . ?
Rh1 N2 3.570(6) . ?
O1 C17 1.237(7) . ?
N1 C13 1.377(7) . ?
N1 N2 1.394(6) . ?
N1 C1 1.453(7) . ?
N2 C15 1.336(8) . ?
N3 N4 1.359(7) . ?
N3 C8 1.367(7) . ?
N3 C1 1.444(7) . ?
N6 C5 1.333(10) . ?
N6 N5 1.375(8) . ?
N4 C10 1.347(7) . ?
N5 C3 1.371(7) . ?
N5 C1 1.430(7) . ?
C2 C3 1.480(8) . ?
C3 C4 1.355(10) . ?
C4 C5 1.411(12) . ?
C5 C6 1.493(9) . ?
C7 C8 1.501(8) . ?
C8 C9 1.359(9) . ?
C9 C10 1.418(8) . ?
C10 C11 1.467(9) . ?
C12 C13 1.497(8) . ?
C13 C14 1.368(8) . ?
C14 C15 1.417(8) . ?
C15 C16 1.509(9) . ?
C17 C21 1.468(9) . ?
C17 C18 1.486(8) . ?
C18 C19 1.403(9) . ?
C18 C22 1.516(9) . ?
C19 C20 1.448(9) . ?
C19 C24 1.503(8) . ?
C20 C21 1.407(10) . ?
C20 C25 1.505(8) . ?
C21 C26 1.508(11) . ?
C22 C23 1.518(9) . ?
C26 C27 1.526(11) . ?
P1 F1 1.553(5) . ?
P1 F5 1.565(4) . ?
P1 F3 1.577(5) . ?
P1 F6 1.590(5) . ?
P1 F2 1.592(5) . ?
P1 F4 1.598(5) . ?
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 N1 N2 101.4(5) . . . . ?
