#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000033.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_7000033
loop_
_publ_author_name
'Gonzalez, Veronica'
'Adams, Harry'
'Thomas, Jim A.'
_publ_section_title
;
 A convenient synthetic route to half-sandwich rhodium(III) complexes
 of the tripodal ligand tris(3,5-dimethylpyrazolyl)methane.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              110
_journal_page_last               115
_journal_paper_doi               10.1039/b410876k
_journal_year                    2005
_chemical_formula_sum            'C28 H36 Cl F12 N8 O P2 Rh'
_chemical_formula_weight         928.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 92.162(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1797(16)
_cell_length_b                   11.725(2)
_cell_length_c                   38.021(8)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.610
_cell_measurement_theta_min      4.734
_cell_volume                     3643.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23217
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.7543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8243
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                5019
_reflns_number_total             8243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410876k.txt
_cod_data_source_block           iaj184m
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      P2(1)/c
_cod_database_code               7000033
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.10115(5) 0.72838(4) 0.617411(10) 0.02409(13) Uani 1 1 d . . .
Cl1 Cl -0.07941(17) 0.84951(12) 0.58753(4) 0.0394(4) Uani 1 1 d . . .
N1 N 0.2604(4) 0.6202(3) 0.64427(10) 0.0218(9) Uani 1 1 d . . .
N2 N 0.1904(4) 0.5339(4) 0.66228(11) 0.0260(10) Uani 1 1 d . . .
N3 N -0.0385(5) 0.7301(4) 0.66122(11) 0.0272(9) Uani 1 1 d . . .
N4 N -0.0537(5) 0.6291(4) 0.67842(11) 0.0263(10) Uani 1 1 d . . .
N5 N -0.0410(5) 0.5884(4) 0.60304(11) 0.0260(9) Uani 1 1 d . . .
N6 N -0.0564(5) 0.5074(4) 0.62842(10) 0.0275(10) Uani 1 1 d . . .
N7 N 0.2421(5) 0.7352(4) 0.57501(11) 0.0270(10) Uani 1 1 d . . .
N8 N 0.2415(5) 0.8644(4) 0.63036(11) 0.0266(10) Uani 1 1 d . . .
C1 C 0.0152(5) 0.5269(5) 0.66318(13) 0.0268(11) Uani 1 1 d . . .
H1A H -0.0130 0.4606 0.6783 0.032 Uiso 1 1 calc R . .
C2 C 0.4212(6) 0.6023(4) 0.64728(12) 0.0249(11) Uani 1 1 d . . .
C3 C 0.4522(6) 0.5065(5) 0.66759(14) 0.0323(13) Uani 1 1 d . . .
H3 H 0.5569 0.4765 0.6741 0.039 Uiso 1 1 calc R . .
C4 C 0.3046(6) 0.4627(4) 0.67672(13) 0.0280(12) Uani 1 1 d . . .
C5 C -0.1251(6) 0.8065(5) 0.67927(14) 0.0327(13) Uani 1 1 d . . .
C6 C -0.1938(7) 0.7510(5) 0.70775(15) 0.0380(14) Uani 1 1 d . . .
H6 H -0.2610 0.7852 0.7246 0.046 Uiso 1 1 calc R . .
C7 C -0.1474(6) 0.6392(5) 0.70709(14) 0.0342(13) Uani 1 1 d . . .
C8 C -0.1267(6) 0.5493(5) 0.57451(14) 0.0320(13) Uani 1 1 d . . .
C9 C -0.1990(6) 0.4456(5) 0.58262(14) 0.0355(13) Uani 1 1 d . . .
H9 H -0.2688 0.4015 0.5674 0.043 Uiso 1 1 calc R . .
C10 C -0.1515(6) 0.4189(5) 0.61625(14) 0.0335(13) Uani 1 1 d . . .
C11 C 0.2589(6) 0.6526(5) 0.55085(14) 0.0323(13) Uani 1 1 d . . .
H11 H 0.2052 0.5817 0.5539 0.039 Uiso 1 1 calc R . .
C12 C 0.3520(7) 0.6684(5) 0.52189(15) 0.0396(14) Uani 1 1 d . . .
H12 H 0.3601 0.6095 0.5049 0.048 Uiso 1 1 calc R . .
C13 C 0.4337(8) 0.7700(6) 0.51756(16) 0.0495(17) Uani 1 1 d . . .
H13 H 0.4977 0.7820 0.4975 0.059 Uiso 1 1 calc R . .
C14 C 0.4210(7) 0.8553(5) 0.54307(15) 0.0415(15) Uani 1 1 d . . .
H14 H 0.4774 0.9256 0.5407 0.050 Uiso 1 1 calc R . .
C15 C 0.3250(6) 0.8360(5) 0.57187(14) 0.0341(13) Uani 1 1 d . . .
C16 C 0.3222(6) 0.9089(5) 0.60292(14) 0.0314(12) Uani 1 1 d . . .
C17 C 0.4110(7) 1.0090(5) 0.60702(16) 0.0416(15) Uani 1 1 d . . .
H17 H 0.4627 1.0419 0.5875 0.050 Uiso 1 1 calc R . .
C18 C 0.4239(7) 1.0606(5) 0.63972(17) 0.0447(15) Uani 1 1 d . . .
H18 H 0.4831 1.1297 0.6429 0.054 Uiso 1 1 calc R . .
C19 C 0.3487(7) 1.0095(5) 0.66781(16) 0.0385(14) Uani 1 1 d . . .
H19 H 0.3604 1.0418 0.6907 0.046 Uiso 1 1 calc R . .
C20 C 0.2566(7) 0.9115(5) 0.66240(14) 0.0343(13) Uani 1 1 d . . .
H20 H 0.2038 0.8773 0.6816 0.041 Uiso 1 1 calc R . .
C21 C 0.5469(6) 0.6751(5) 0.63053(15) 0.0363(13) Uani 1 1 d . . .
H21A H 0.4923 0.7371 0.6174 0.054 Uiso 1 1 calc R . .
H21B H 0.6097 0.6286 0.6144 0.054 Uiso 1 1 calc R . .
H21C H 0.6209 0.7072 0.6488 0.054 Uiso 1 1 calc R . .
C22 C 0.2586(7) 0.3591(5) 0.69700(16) 0.0401(14) Uani 1 1 d . . .
H22A H 0.1393 0.3551 0.6982 0.060 Uiso 1 1 calc R . .
H22B H 0.3077 0.3635 0.7209 0.060 Uiso 1 1 calc R . .
H22C H 0.2988 0.2909 0.6852 0.060 Uiso 1 1 calc R . .
C23 C -0.1430(7) 0.9276(5) 0.66999(16) 0.0459(16) Uani 1 1 d . . .
H23A H -0.0827 0.9436 0.6487 0.069 Uiso 1 1 calc R . .
H23B H -0.0992 0.9747 0.6894 0.069 Uiso 1 1 calc R . .
H23C H -0.2591 0.9454 0.6656 0.069 Uiso 1 1 calc R . .
C24 C -0.1763(7) 0.5446(6) 0.73230(15) 0.0445(15) Uani 1 1 d . . .
H24A H -0.1259 0.4745 0.7238 0.067 Uiso 1 1 calc R . .
H24B H -0.2942 0.5328 0.7342 0.067 Uiso 1 1 calc R . .
H24C H -0.1277 0.5644 0.7555 0.067 Uiso 1 1 calc R . .
C25 C -0.1429(7) 0.6109(5) 0.54026(14) 0.0421(15) Uani 1 1 d . . .
H25A H -0.0799 0.6819 0.5417 0.063 Uiso 1 1 calc R . .
H25B H -0.2584 0.6285 0.5350 0.063 Uiso 1 1 calc R . .
H25C H -0.1012 0.5627 0.5215 0.063 Uiso 1 1 calc R . .
C26 C -0.1823(7) 0.3159(5) 0.63829(16) 0.0412(14) Uani 1 1 d . . .
H26A H -0.1297 0.3260 0.6617 0.062 Uiso 1 1 calc R . .
H26B H -0.1370 0.2483 0.6270 0.062 Uiso 1 1 calc R . .
H26C H -0.3004 0.3060 0.6406 0.062 Uiso 1 1 calc R . .
P1 P 0.70698(17) 0.19342(13) 0.73915(4) 0.0347(4) Uani 1 1 d . . .
F1 F 0.8784(5) 0.2313(4) 0.72537(14) 0.0984(18) Uani 1 1 d . . .
F2 F 0.6357(5) 0.3139(3) 0.73044(17) 0.104(2) Uani 1 1 d . . .
F3 F 0.7635(6) 0.2264(5) 0.77729(12) 0.1058(19) Uani 1 1 d . . .
F4 F 0.6513(6) 0.1567(5) 0.70065(12) 0.1017(17) Uani 1 1 d . . .
F5 F 0.5329(5) 0.1525(4) 0.75099(13) 0.0874(15) Uani 1 1 d . . .
F6 F 0.7793(6) 0.0705(3) 0.74656(13) 0.0894(15) Uani 1 1 d . . .
P2 P 0.69276(19) 0.67653(14) 0.42874(4) 0.0389(4) Uani 1 1 d . . .
F7 F 0.8073(5) 0.7404(4) 0.40206(11) 0.0765(13) Uani 1 1 d . . .
F8 F 0.8493(4) 0.6359(4) 0.45192(11) 0.0743(13) Uani 1 1 d . . .
F9 F 0.7028(8) 0.5634(3) 0.40664(10) 0.106(2) Uani 1 1 d . . .
F10 F 0.6843(5) 0.7903(3) 0.45122(10) 0.0556(10) Uani 1 1 d . . .
F11 F 0.5379(5) 0.7156(3) 0.40616(12) 0.0716(13) Uani 1 1 d . . .
F12 F 0.5803(4) 0.6125(3) 0.45597(10) 0.0550(10) Uani 1 1 d . . .
O1S O 0.6911(11) 0.0614(9) 0.5408(3) 0.194(4) Uiso 1 1 d D . .
H1SA H 0.6345 0.0838 0.5574 0.291 Uiso 1 1 d R . .
C1S C 0.8280(11) 0.0965(9) 0.5444(3) 0.102(3) Uiso 1 1 d D . .
H1S1 H 0.8578 0.0701 0.5685 0.122 Uiso 1 1 calc R . .
H1S2 H 0.8085 0.1794 0.5470 0.122 Uiso 1 1 calc R . .
C2S C 0.991(2) 0.0958(16) 0.5278(5) 0.258(9) Uiso 1 1 d . . .
H2S1 H 1.0050 0.0236 0.5153 0.387 Uiso 1 1 calc R . .
H2S2 H 1.0776 0.1040 0.5461 0.387 Uiso 1 1 calc R . .
H2S3 H 0.9965 0.1593 0.5112 0.387 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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'
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
N8 Rh1 N7 80.00(17) . . ?
N8 Rh1 N3 97.07(17) . . ?
N7 Rh1 N3 176.94(18) . . ?
N8 Rh1 N1 91.29(16) . . ?
N7 Rh1 N1 92.90(16) . . ?
N3 Rh1 N1 88.00(16) . . ?
N8 Rh1 N5 178.77(17) . . ?
N7 Rh1 N5 98.78(17) . . ?
N3 Rh1 N5 84.16(17) . . ?
N1 Rh1 N5 88.91(15) . . ?
N8 Rh1 Cl1 88.93(12) . . ?
N7 Rh1 Cl1 87.53(12) . . ?
N3 Rh1 Cl1 91.58(12) . . ?
N1 Rh1 Cl1 179.55(12) . . ?
N5 Rh1 Cl1 90.88(11) . . ?
C2 N1 N2 105.8(4) . . ?
C2 N1 Rh1 138.0(3) . . ?
N2 N1 Rh1 115.9(3) . . ?
C4 N2 N1 111.4(4) . . ?
C4 N2 C1 129.0(4) . . ?
N1 N2 C1 119.6(4) . . ?
C5 N3 N4 106.0(4) . . ?
C5 N3 Rh1 137.7(4) . . ?
N4 N3 Rh1 116.4(3) . . ?
N3 N4 C7 111.9(4) . . ?
N3 N4 C1 118.8(4) . . ?
C7 N4 C1 129.0(5) . . ?
C8 N5 N6 105.9(4) . . ?
C8 N5 Rh1 138.6(4) . . ?
N6 N5 Rh1 115.5(3) . . ?
N5 N6 C10 110.8(4) . . ?
N5 N6 C1 119.5(4) . . ?
C10 N6 C1 129.5(4) . . ?
C11 N7 C15 119.9(5) . . ?
C11 N7 Rh1 126.3(4) . . ?
C15 N7 Rh1 113.8(3) . . ?
C20 N8 C16 120.6(5) . . ?
C20 N8 Rh1 125.5(4) . . ?
C16 N8 Rh1 113.9(3) . . ?
N2 C1 N6 110.9(4) . . ?
N2 C1 N4 111.4(4) . . ?
N6 C1 N4 110.2(4) . . ?
N2 C1 H1A 108.1 . . ?
N6 C1 H1A 108.1 . . ?
N4 C1 H1A 108.1 . . ?
N1 C2 C3 109.6(4) . . ?
N1 C2 C21 124.4(4) . . ?
C3 C2 C21 126.0(4) . . ?
C4 C3 C2 107.6(4) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N2 C4 C3 105.5(4) . . ?
N2 C4 C22 121.8(5) . . ?
C3 C4 C22 132.6(5) . . ?
N3 C5 C6 108.7(5) . . ?
N3 C5 C23 124.8(5) . . ?
C6 C5 C23 126.6(5) . . ?
C7 C6 C5 108.2(5) . . ?
C7 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
N4 C7 C6 105.3(5) . . ?
N4 C7 C24 123.9(5) . . ?
C6 C7 C24 130.7(5) . . ?
N5 C8 C9 109.3(5) . . ?
N5 C8 C25 124.4(5) . . ?
C9 C8 C25 126.3(5) . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 N6 106.4(5) . . ?
C9 C10 C26 131.6(5) . . ?
N6 C10 C26 121.9(5) . . ?
N7 C11 C12 121.6(5) . . ?
N7 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.2(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N7 C15 C14 120.4(5) . . ?
N7 C15 C16 114.4(5) . . ?
C14 C15 C16 124.6(5) . . ?
N8 C16 C17 120.4(5) . . ?
N8 C16 C15 114.8(5) . . ?
C17 C16 C15 124.3(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.8(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N8 C20 C19 120.6(5) . . ?
N8 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 H25A 109.5 . . ?
C8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F3 P1 F2 93.9(3) . . ?
F3 P1 F4 178.5(3) . . ?
F2 P1 F4 87.6(3) . . ?
F3 P1 F1 90.2(3) . . ?
F2 P1 F1 90.2(3) . . ?
F4 P1 F1 89.9(3) . . ?
F3 P1 F6 87.9(3) . . ?
F2 P1 F6 178.0(3) . . ?
F4 P1 F6 90.6(3) . . ?
F1 P1 F6 89.1(3) . . ?
F3 P1 F5 92.8(3) . . ?
F2 P1 F5 90.1(3) . . ?
F4 P1 F5 87.1(3) . . ?
F1 P1 F5 177.0(3) . . ?
F6 P1 F5 90.4(3) . . ?
F11 P2 F9 90.7(3) . . ?
F11 P2 F10 89.9(2) . . ?
F9 P2 F10 179.4(3) . . ?
F11 P2 F7 89.8(2) . . ?
F9 P2 F7 90.7(3) . . ?
F10 P2 F7 89.2(2) . . ?
F11 P2 F12 91.1(2) . . ?
F9 P2 F12 89.6(3) . . ?
F10 P2 F12 90.5(2) . . ?
F7 P2 F12 179.0(2) . . ?
F11 P2 F8 179.4(3) . . ?
F9 P2 F8 89.2(3) . . ?
F10 P2 F8 90.2(2) . . ?
F7 P2 F8 90.7(2) . . ?
F12 P2 F8 88.3(2) . . ?
C1S O1S H1SA 110.1 . . ?
O1S C1S C2S 142.5(13) . . ?
O1S C1S H1S1 101.3 . . ?
C2S C1S H1S1 101.3 . . ?
O1S C1S H1S2 101.3 . . ?
C2S C1S H1S2 101.3 . . ?
H1S1 C1S H1S2 104.6 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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 N8 2.015(4) . ?
Rh1 N7 2.019(4) . ?
Rh1 N3 2.055(4) . ?
Rh1 N1 2.062(4) . ?
Rh1 N5 2.073(4) . ?
Rh1 Cl1 2.3157(13) . ?
N1 C2 1.332(6) . ?
N1 N2 1.360(5) . ?
N2 C4 1.353(6) . ?
N2 C1 1.438(6) . ?
N3 C5 1.346(6) . ?
N3 N4 1.361(6) . ?
N4 C7 1.361(6) . ?
N4 C1 1.453(6) . ?
N5 C8 1.349(6) . ?
N5 N6 1.363(5) . ?
N6 C10 1.367(7) . ?
N6 C1 1.443(6) . ?
N7 C11 1.346(7) . ?
N7 C15 1.369(7) . ?
N8 C20 1.339(7) . ?
N8 C16 1.360(6) . ?
C1 H1A 1.0000 . ?
C2 C3 1.380(7) . ?
C2 C21 1.497(7) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C22 1.494(7) . ?
C5 C6 1.399(8) . ?
C5 C23 1.470(8) . ?
C6 C7 1.365(8) . ?
C6 H6 0.9500 . ?
C7 C24 1.491(8) . ?
C8 C9 1.392(8) . ?
C8 C25 1.490(7) . ?
C9 C10 1.359(7) . ?
C9 H9 0.9500 . ?
C10 C26 1.496(7) . ?
C11 C12 1.374(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.459(8) . ?
C16 C17 1.385(8) . ?
C17 C18 1.383(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F3 1.554(4) . ?
P1 F2 1.560(4) . ?
P1 F4 1.576(5) . ?
P1 F1 1.579(4) . ?
P1 F6 1.580(4) . ?
P1 F5 1.584(4) . ?
P2 F11 1.571(4) . ?
P2 F9 1.574(4) . ?
P2 F10 1.588(4) . ?
P2 F7 1.594(4) . ?
P2 F12 1.598(4) . ?
P2 F8 1.600(4) . ?
O1S C1S 1.196(2) . ?
O1S H1SA 0.8400 . ?
C1S C2S 1.495(18) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
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
N8 Rh1 N1 C2 -46.1(5) . . . . ?
N7 Rh1 N1 C2 34.0(5) . . . . ?
N3 Rh1 N1 C2 -143.1(5) . . . . ?
N5 Rh1 N1 C2 132.7(5) . . . . ?
Cl1 Rh1 N1 C2 -165(100) . . . . ?
N8 Rh1 N1 N2 141.4(3) . . . . ?
N7 Rh1 N1 N2 -138.6(3) . . . . ?
N3 Rh1 N1 N2 44.3(3) . . . . ?
N5 Rh1 N1 N2 -39.8(3) . . . . ?
Cl1 Rh1 N1 N2 22(18) . . . . ?
C2 N1 N2 C4 0.4(5) . . . . ?
Rh1 N1 N2 C4 175.3(3) . . . . ?
C2 N1 N2 C1 -178.2(4) . . . . ?
Rh1 N1 N2 C1 -3.4(5) . . . . ?
N8 Rh1 N3 C5 49.3(5) . . . . ?
N7 Rh1 N3 C5 33(3) . . . . ?
N1 Rh1 N3 C5 140.3(5) . . . . ?
N5 Rh1 N3 C5 -130.6(5) . . . . ?
Cl1 Rh1 N3 C5 -39.9(5) . . . . ?
N8 Rh1 N3 N4 -130.6(3) . . . . ?
N7 Rh1 N3 N4 -147(3) . . . . ?
N1 Rh1 N3 N4 -39.5(3) . . . . ?
N5 Rh1 N3 N4 49.6(3) . . . . ?
Cl1 Rh1 N3 N4 140.3(3) . . . . ?
C5 N3 N4 C7 -0.2(5) . . . . ?
Rh1 N3 N4 C7 179.6(3) . . . . ?
C5 N3 N4 C1 174.5(4) . . . . ?
Rh1 N3 N4 C1 -5.7(5) . . . . ?
N8 Rh1 N5 C8 -40(8) . . . . ?
N7 Rh1 N5 C8 -46.8(5) . . . . ?
N3 Rh1 N5 C8 132.3(5) . . . . ?
N1 Rh1 N5 C8 -139.6(5) . . . . ?
Cl1 Rh1 N5 C8 40.8(5) . . . . ?
N8 Rh1 N5 N6 139(7) . . . . ?
N7 Rh1 N5 N6 132.1(3) . . . . ?
N3 Rh1 N5 N6 -48.7(3) . . . . ?
N1 Rh1 N5 N6 39.4(3) . . . . ?
Cl1 Rh1 N5 N6 -140.2(3) . . . . ?
C8 N5 N6 C10 -0.5(5) . . . . ?
Rh1 N5 N6 C10 -179.7(3) . . . . ?
C8 N5 N6 C1 -176.7(4) . . . . ?
Rh1 N5 N6 C1 4.1(5) . . . . ?
N8 Rh1 N7 C11 165.4(4) . . . . ?
N3 Rh1 N7 C11 -178(100) . . . . ?
N1 Rh1 N7 C11 74.6(4) . . . . ?
N5 Rh1 N7 C11 -14.8(4) . . . . ?
Cl1 Rh1 N7 C11 -105.3(4) . . . . ?
N8 Rh1 N7 C15 -15.0(3) . . . . ?
N3 Rh1 N7 C15 1(3) . . . . ?
N1 Rh1 N7 C15 -105.8(3) . . . . ?
N5 Rh1 N7 C15 164.9(3) . . . . ?
Cl1 Rh1 N7 C15 74.4(3) . . . . ?
N7 Rh1 N8 C20 -165.2(4) . . . . ?
N3 Rh1 N8 C20 15.7(4) . . . . ?
N1 Rh1 N8 C20 -72.5(4) . . . . ?
N5 Rh1 N8 C20 -172(7) . . . . ?
Cl1 Rh1 N8 C20 107.1(4) . . . . ?
N7 Rh1 N8 C16 15.9(3) . . . . ?
N3 Rh1 N8 C16 -163.3(3) . . . . ?
N1 Rh1 N8 C16 108.6(3) . . . . ?
N5 Rh1 N8 C16 9(8) . . . . ?
Cl1 Rh1 N8 C16 -71.8(3) . . . . ?
C4 N2 C1 N6 -114.3(6) . . . . ?
N1 N2 C1 N6 64.0(6) . . . . ?
C4 N2 C1 N4 122.5(5) . . . . ?
N1 N2 C1 N4 -59.2(6) . . . . ?
N5 N6 C1 N2 -64.4(6) . . . . ?
C10 N6 C1 N2 120.2(5) . . . . ?
N5 N6 C1 N4 59.5(5) . . . . ?
C10 N6 C1 N4 -115.9(5) . . . . ?
N3 N4 C1 N2 64.9(5) . . . . ?
C7 N4 C1 N2 -121.4(5) . . . . ?
N3 N4 C1 N6 -58.6(5) . . . . ?
C7 N4 C1 N6 115.0(5) . . . . ?
N2 N1 C2 C3 -1.1(5) . . . . ?
Rh1 N1 C2 C3 -174.1(4) . . . . ?
N2 N1 C2 C21 178.1(5) . . . . ?
Rh1 N1 C2 C21 5.1(8) . . . . ?
N1 C2 C3 C4 1.3(6) . . . . ?
C21 C2 C3 C4 -177.9(5) . . . . ?
N1 N2 C4 C3 0.4(6) . . . . ?
C1 N2 C4 C3 178.8(5) . . . . ?
N1 N2 C4 C22 -178.2(5) . . . . ?
C1 N2 C4 C22 0.2(8) . . . . ?
C2 C3 C4 N2 -1.0(6) . . . . ?
C2 C3 C4 C22 177.4(6) . . . . ?
N4 N3 C5 C6 0.0(5) . . . . ?
Rh1 N3 C5 C6 -179.9(4) . . . . ?
N4 N3 C5 C23 -179.9(5) . . . . ?
Rh1 N3 C5 C23 0.2(8) . . . . ?
N3 C5 C6 C7 0.3(6) . . . . ?
C23 C5 C6 C7 -179.8(5) . . . . ?
N3 N4 C7 C6 0.4(5) . . . . ?
C1 N4 C7 C6 -173.6(4) . . . . ?
N3 N4 C7 C24 -175.8(4) . . . . ?
C1 N4 C7 C24 10.2(8) . . . . ?
C5 C6 C7 N4 -0.4(6) . . . . ?
C5 C6 C7 C24 175.5(5) . . . . ?
N6 N5 C8 C9 1.7(5) . . . . ?
Rh1 N5 C8 C9 -179.3(4) . . . . ?
N6 N5 C8 C25 -179.7(5) . . . . ?
Rh1 N5 C8 C25 -0.8(8) . . . . ?
N5 C8 C9 C10 -2.3(6) . . . . ?
C25 C8 C9 C10 179.2(5) . . . . ?
C8 C9 C10 N6 1.9(6) . . . . ?
C8 C9 C10 C26 -176.1(6) . . . . ?
N5 N6 C10 C9 -0.9(6) . . . . ?
C1 N6 C10 C9 174.8(5) . . . . ?
N5 N6 C10 C26 177.3(5) . . . . ?
C1 N6 C10 C26 -7.0(8) . . . . ?
C15 N7 C11 C12 -3.0(7) . . . . ?
Rh1 N7 C11 C12 176.6(4) . . . . ?
N7 C11 C12 C13 1.4(8) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
C11 N7 C15 C14 2.7(7) . . . . ?
Rh1 N7 C15 C14 -177.0(4) . . . . ?
C11 N7 C15 C16 -168.6(4) . . . . ?
Rh1 N7 C15 C16 11.7(5) . . . . ?
C13 C14 C15 N7 -0.8(8) . . . . ?
C13 C14 C15 C16 169.5(5) . . . . ?
C20 N8 C16 C17 -5.1(7) . . . . ?
Rh1 N8 C16 C17 173.9(4) . . . . ?
C20 N8 C16 C15 166.8(5) . . . . ?
Rh1 N8 C16 C15 -14.2(5) . . . . ?
N7 C15 C16 N8 1.6(6) . . . . ?
C14 C15 C16 N8 -169.3(5) . . . . ?
N7 C15 C16 C17 173.2(5) . . . . ?
C14 C15 C16 C17 2.3(8) . . . . ?
N8 C16 C17 C18 3.1(8) . . . . ?
C15 C16 C17 C18 -168.0(5) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -2.9(9) . . . . ?
C16 N8 C20 C19 3.0(7) . . . . ?
Rh1 N8 C20 C19 -175.9(4) . . . . ?
C18 C19 C20 N8 1.0(8) . . . . ?
