#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003046.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_7003046
loop_
_publ_author_name
'Ollagnier, Cecile M. A.'
'Perera, Sarath D.'
'Fitchett, Christopher M.'
'Draper, Sylvia M.'
_publ_section_title
;
 Rhodium and palladium complexes of a pyridyl-centred polyphenylene
 derivative
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1039/b709818a
_journal_year                    2008
_chemical_formula_moiety
'2(C38 H29 Cl N4 Rh), 2(F6 P), 4(C H Cl3), C H Cl3'
_chemical_formula_sum            'C81 H63 Cl17 F12 N8 P2 Rh2'
_chemical_formula_weight         2246.80
_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                 110.2170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6221(8)
_cell_length_b                   34.842(2)
_cell_length_c                   11.6836(7)
_cell_measurement_temperature    153(2)
_cell_volume                     4821.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41199
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+15.4517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                8315
_reflns_number_total             9479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709818a.txt
_cod_data_source_block           4
_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_cell_volume        4821.7(5)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003046
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 0.24944(3) 0.029122(9) 0.64894(3) 0.02895(13) Uani 1 1 d . . .
N1 N 0.3113(3) 0.08142(10) 0.6723(3) 0.0267(7) Uani 1 1 d . . .
C2 C 0.2445(4) 0.10948(13) 0.6900(4) 0.0310(9) Uani 1 1 d . . .
C3 C 0.2832(4) 0.14769(13) 0.6966(4) 0.0316(9) Uani 1 1 d . . .
C4 C 0.3854(4) 0.15500(12) 0.6804(4) 0.0298(9) Uani 1 1 d . . .
C5 C 0.4508(4) 0.12507(13) 0.6580(4) 0.0302(9) Uani 1 1 d . . .
C6 C 0.4126(4) 0.08746(12) 0.6601(4) 0.0279(9) Uani 1 1 d . . .
C7 C 0.4734(4) 0.05136(12) 0.6522(4) 0.0282(9) Uani 1 1 d . . .
N8 N 0.4120(3) 0.01842(11) 0.6408(3) 0.0313(8) Uani 1 1 d . . .
C9 C 0.4611(4) -0.01590(13) 0.6377(4) 0.0339(10) Uani 1 1 d . . .
H9A H 0.4176 -0.0386 0.6309 0.041 Uiso 1 1 calc R . .
C10 C 0.5714(4) -0.01914(14) 0.6441(4) 0.0353(10) Uani 1 1 d . . .
H10A H 0.6031 -0.0435 0.6391 0.042 Uiso 1 1 calc R . .
C11 C 0.6349(4) 0.01362(14) 0.6579(4) 0.0360(10) Uani 1 1 d . . .
H11A H 0.7116 0.0120 0.6633 0.043 Uiso 1 1 calc R . .
C12 C 0.5870(4) 0.04905(13) 0.6639(4) 0.0342(10) Uani 1 1 d . . .
H12A H 0.6315 0.0717 0.6759 0.041 Uiso 1 1 calc R . .
C13 C 0.5512(4) 0.13564(13) 0.6257(5) 0.0364(11) Uani 1 1 d . . .
C14 C 0.6460(5) 0.15284(15) 0.7119(6) 0.0479(13) Uani 1 1 d . . .
H14A H 0.6503 0.1554 0.7943 0.057 Uiso 1 1 calc R . .
C15 C 0.7326(6) 0.16594(18) 0.6764(9) 0.071(2) Uani 1 1 d . . .
H15A H 0.7963 0.1778 0.7347 0.085 Uiso 1 1 calc R . .
C16 C 0.7284(6) 0.1622(2) 0.5585(9) 0.077(2) Uani 1 1 d . . .
H16A H 0.7888 0.1716 0.5356 0.092 Uiso 1 1 calc R . .
C17 C 0.6371(7) 0.1449(2) 0.4725(7) 0.070(2) Uani 1 1 d . . .
H17A H 0.6350 0.1421 0.3909 0.084 Uiso 1 1 calc R . .
C18 C 0.5475(5) 0.13138(17) 0.5059(5) 0.0502(13) Uani 1 1 d . . .
H18A H 0.4845 0.1194 0.4471 0.060 Uiso 1 1 calc R . .
C19 C 0.4254(4) 0.19578(13) 0.6845(5) 0.0344(10) Uani 1 1 d . . .
C20 C 0.4813(5) 0.21253(14) 0.7956(5) 0.0440(12) Uani 1 1 d . . .
H20A H 0.4943 0.1981 0.8682 0.053 Uiso 1 1 calc R . .
C21 C 0.5190(5) 0.25020(16) 0.8032(7) 0.0573(16) Uani 1 1 d . . .
H21A H 0.5572 0.2616 0.8804 0.069 Uiso 1 1 calc R . .
C22 C 0.5007(6) 0.27086(17) 0.6983(8) 0.0642(18) Uani 1 1 d . . .
H22A H 0.5261 0.2967 0.7026 0.077 Uiso 1 1 calc R . .
C23 C 0.4456(6) 0.25428(18) 0.5870(7) 0.0618(18) Uani 1 1 d . . .
H23A H 0.4334 0.2687 0.5145 0.074 Uiso 1 1 calc R . .
C24 C 0.4074(5) 0.21671(16) 0.5792(5) 0.0471(13) Uani 1 1 d . . .
H24A H 0.3692 0.2055 0.5019 0.056 Uiso 1 1 calc R . .
C25 C 0.2140(4) 0.18047(14) 0.7142(5) 0.0400(11) Uani 1 1 d . . .
C26 C 0.1343(5) 0.19789(18) 0.6152(7) 0.0587(16) Uani 1 1 d . . .
H26A H 0.1258 0.1900 0.5347 0.070 Uiso 1 1 calc R . .
C27 C 0.0672(7) 0.2268(2) 0.6335(9) 0.080(2) Uani 1 1 d . . .
H27A H 0.0112 0.2383 0.5657 0.096 Uiso 1 1 calc R . .
C28 C 0.0811(7) 0.2387(2) 0.7489(10) 0.083(2) Uani 1 1 d . . .
H28A H 0.0343 0.2586 0.7606 0.099 Uiso 1 1 calc R . .
C29 C 0.1610(6) 0.22262(19) 0.8483(8) 0.070(2) Uani 1 1 d . . .
H29A H 0.1701 0.2313 0.9282 0.084 Uiso 1 1 calc R . .
C30 C 0.2287(5) 0.19342(16) 0.8311(6) 0.0478(13) Uani 1 1 d . . .
H30A H 0.2852 0.1823 0.8993 0.057 Uiso 1 1 calc R . .
C31 C 0.1364(4) 0.09498(14) 0.6972(4) 0.0343(10) Uani 1 1 d . . .
C36 C 0.0569(4) 0.11668(16) 0.7275(5) 0.0450(12) Uani 1 1 d . . .
H36A H 0.0689 0.1433 0.7439 0.054 Uiso 1 1 calc R . .
C35 C -0.0393(5) 0.09923(18) 0.7333(6) 0.0560(15) Uani 1 1 d . . .
H35A H -0.0920 0.1137 0.7571 0.067 Uiso 1 1 calc R . .
C34 C -0.0593(5) 0.06079(18) 0.7049(6) 0.0547(15) Uani 1 1 d . . .
H34A H -0.1272 0.0492 0.7057 0.066 Uiso 1 1 calc R . .
C33 C 0.0192(4) 0.03931(15) 0.6755(5) 0.0416(12) Uani 1 1 d . . .
H33A H 0.0056 0.0128 0.6571 0.050 Uiso 1 1 calc R . .
C32 C 0.1162(4) 0.05573(13) 0.6724(4) 0.0309(9) Uani 1 1 d . . .
Cl1 Cl 0.17543(10) 0.04151(3) 0.44182(10) 0.0362(3) Uani 1 1 d . . .
N40 N 0.1841(3) -0.02444(11) 0.6239(4) 0.0344(9) Uani 1 1 d . . .
C41 C 0.1477(5) -0.05441(15) 0.6184(5) 0.0420(12) Uani 1 1 d . . .
C42 C 0.0996(5) -0.09293(15) 0.6106(6) 0.0566(16) Uani 1 1 d . . .
H42A H 0.0218 -0.0911 0.6096 0.085 Uiso 1 1 calc R . .
H42B H 0.1448 -0.1081 0.6813 0.085 Uiso 1 1 calc R . .
H42C H 0.1000 -0.1054 0.5356 0.085 Uiso 1 1 calc R . .
N50 N 0.3092(3) 0.01908(11) 0.8299(4) 0.0313(8) Uani 1 1 d . . .
C51 C 0.3351(5) 0.01396(16) 0.9292(5) 0.0426(12) Uani 1 1 d . . .
C52 C 0.3695(7) 0.0077(2) 1.0594(6) 0.074(2) Uani 1 1 d . . .
H52A H 0.4270 0.0267 1.1020 0.111 Uiso 1 1 calc R . .
H52B H 0.4008 -0.0182 1.0790 0.111 Uiso 1 1 calc R . .
H52C H 0.3039 0.0105 1.0855 0.111 Uiso 1 1 calc R . .
P1 P 0.55318(16) 0.10684(5) 0.07194(16) 0.0588(4) Uani 1 1 d . . .
F1 F 0.475(2) 0.0854(5) -0.0354(10) 0.137(8) Uani 0.67(3) 1 d P A 1
F2 F 0.4765(15) 0.1448(4) 0.0427(12) 0.115(5) Uani 0.67(3) 1 d P A 1
F3 F 0.6371(18) 0.0727(4) 0.1186(13) 0.140(8) Uani 0.67(3) 1 d P A 1
F4 F 0.4923(5) 0.0952(2) 0.1650(6) 0.122(2) Uani 1 1 d . A .
F5 F 0.6391(12) 0.1321(5) 0.1819(8) 0.096(4) Uani 0.67(3) 1 d P A 1
F6 F 0.6133(6) 0.1215(2) -0.0171(6) 0.139(2) Uani 1 1 d . A .
F1A F 0.428(2) 0.1020(11) -0.021(3) 0.127(11) Uani 0.33(3) 1 d P A 2
F2A F 0.538(3) 0.1470(6) 0.066(4) 0.191(18) Uani 0.33(3) 1 d P A 2
F3A F 0.567(3) 0.0634(6) 0.065(5) 0.180(17) Uani 0.33(3) 1 d P A 2
F5A F 0.6674(16) 0.1097(9) 0.166(2) 0.101(9) Uani 0.33(3) 1 d P A 2
C60 C 0.8028(9) 0.1894(4) 0.1373(12) 0.151(6) Uani 1 1 d . . .
H60A H 0.7376 0.1711 0.1107 0.181 Uiso 1 1 calc R . .
Cl61 Cl 0.8324(4) 0.20100(14) 0.2942(4) 0.1782(18) Uani 1 1 d . . .
Cl62 Cl 0.7684(3) 0.22795(16) 0.0566(6) 0.264(4) Uani 1 1 d . . .
Cl63 Cl 0.9217(4) 0.16561(11) 0.1404(6) 0.188(2) Uani 1 1 d . . .
C70 C 0.2609(7) 0.1376(3) 0.1719(7) 0.084(2) Uani 1 1 d D . .
H70A H 0.3412 0.1342 0.1773 0.101 Uiso 1 1 calc R . .
Cl71 Cl 0.23771(18) 0.11084(7) 0.2886(2) 0.0888(7) Uani 1 1 d D . .
Cl72 Cl 0.2367(3) 0.18651(8) 0.1918(3) 0.1172(9) Uani 1 1 d D . .
Cl73 Cl 0.1733(3) 0.12184(10) 0.0312(2) 0.1309(12) Uani 1 1 d D . .
C80 C 0.9650(19) 0.0352(6) -0.001(2) 0.23(2) Uani 0.50 1 d PD . 1
H80A H 1.0027 0.0476 -0.0496 0.275 Uiso 0.50 1 d PR . 1
Cl81 Cl 0.8513(8) 0.0634(3) -0.0131(10) 0.181(4) Uani 0.50 1 d PD B 1
Cl82 Cl 0.9383(9) -0.0110(3) -0.0584(9) 0.169(3) Uani 0.50 1 d PD . 1
Cl83 Cl 1.0581(13) 0.0349(4) 0.1404(8) 0.249(7) Uani 0.50 1 d PD . 1
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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Rh1 N50 91.63(15) . . ?
N1 Rh1 N40 179.39(16) . . ?
N50 Rh1 N40 88.71(15) . . ?
N1 Rh1 C32 82.25(17) . . ?
N50 Rh1 C32 87.95(16) . . ?
N40 Rh1 C32 97.26(18) . . ?
N1 Rh1 N8 79.92(15) . . ?
N50 Rh1 N8 89.98(15) . . ?
N40 Rh1 N8 100.59(16) . . ?
C32 Rh1 N8 161.98(17) . . ?
N1 Rh1 Cl1 88.28(11) . . ?
N50 Rh1 Cl1 178.08(12) . . ?
N40 Rh1 Cl1 91.37(11) . . ?
C32 Rh1 Cl1 90.13(12) . . ?
N8 Rh1 Cl1 91.89(10) . . ?
C6 N1 C2 124.5(4) . . ?
C6 N1 Rh1 118.4(3) . . ?
C2 N1 Rh1 116.9(3) . . ?
N1 C2 C3 117.9(4) . . ?
N1 C2 C31 113.4(4) . . ?
C3 C2 C31 128.7(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 C25 119.5(4) . . ?
C2 C3 C25 121.4(4) . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 C19 119.1(4) . . ?
C5 C4 C19 119.6(4) . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 C13 124.4(4) . . ?
C4 C5 C13 118.0(4) . . ?
N1 C6 C5 119.5(4) . . ?
N1 C6 C7 113.6(4) . . ?
C5 C6 C7 126.9(4) . . ?
N8 C7 C12 119.4(4) . . ?
N8 C7 C6 115.3(4) . . ?
C12 C7 C6 125.2(4) . . ?
C9 N8 C7 119.7(4) . . ?
C9 N8 Rh1 128.0(3) . . ?
C7 N8 Rh1 111.9(3) . . ?
N8 C9 C10 122.4(4) . . ?
N8 C9 H9A 118.8 . . ?
C10 C9 H9A 118.8 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 C5 119.6(5) . . ?
C14 C13 C5 120.8(5) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 119.7(6) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C20 C19 C24 119.3(5) . . ?
C20 C19 C4 119.2(4) . . ?
C24 C19 C4 121.4(5) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.7(6) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 119.6(6) . . ?
C19 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C30 119.4(5) . . ?
C26 C25 C3 120.7(5) . . ?
C30 C25 C3 119.9(5) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C29 C30 C25 120.1(6) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 C2 125.8(4) . . ?
C32 C31 C2 115.2(4) . . ?
C35 C36 C31 119.7(5) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 Rh1 127.5(4) . . ?
C31 C32 Rh1 112.0(3) . . ?
C41 N40 Rh1 175.0(4) . . ?
N40 C41 C42 179.5(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C51 N50 Rh1 175.5(4) . . ?
N50 C51 C52 179.3(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F2A P1 F5A 92.8(14) . . ?
F2A P1 F1 114.4(15) . . ?
F5A P1 F1 147.5(12) . . ?
F2A P1 F3A 174(3) . . ?
F5A P1 F3A 90.1(13) . . ?
F1 P1 F3A 61.4(14) . . ?
F2A P1 F3 146.8(14) . . ?
F5A P1 F3 54.9(11) . . ?
F1 P1 F3 94.8(9) . . ?
F3A P1 F3 35.4(9) . . ?
F2A P1 F6 74.2(18) . . ?
F5A P1 F6 84.3(10) . . ?
F1 P1 F6 86.5(7) . . ?
F3A P1 F6 101.4(17) . . ?
F3 P1 F6 93.1(7) . . ?
F2A P1 F4 101.7(18) . . ?
F5A P1 F4 94.9(11) . . ?
F1 P1 F4 96.3(7) . . ?
F3A P1 F4 82.8(16) . . ?
F3 P1 F4 89.8(7) . . ?
F6 P1 F4 175.8(4) . . ?
F2A P1 F1A 89.3(15) . . ?
F5A P1 F1A 175.7(16) . . ?
F1 P1 F1A 32.9(10) . . ?
F3A P1 F1A 88.1(13) . . ?
F3 P1 F1A 123.5(12) . . ?
F6 P1 F1A 99.9(14) . . ?
F4 P1 F1A 81.0(14) . . ?
F2A P1 F2 27.3(12) . . ?
F5A P1 F2 117.5(12) . . ?
F1 P1 F2 93.3(8) . . ?
F3A P1 F2 151.4(11) . . ?
F3 P1 F2 171.7(7) . . ?
F6 P1 F2 89.1(6) . . ?
F4 P1 F2 87.5(6) . . ?
F1A P1 F2 63.8(12) . . ?
F2A P1 F5 62.8(14) . . ?
F5A P1 F5 33.4(10) . . ?
F1 P1 F5 176.3(6) . . ?
F3A P1 F5 121.2(14) . . ?
F3 P1 F5 87.2(7) . . ?
F6 P1 F5 90.3(5) . . ?
F4 P1 F5 86.9(5) . . ?
F1A P1 F5 146.6(12) . . ?
F2 P1 F5 84.8(6) . . ?
Cl62 C60 Cl63 118.4(9) . . ?
Cl62 C60 Cl61 109.2(10) . . ?
Cl63 C60 Cl61 102.6(6) . . ?
Cl62 C60 H60A 108.8 . . ?
Cl63 C60 H60A 108.8 . . ?
Cl61 C60 H60A 108.8 . . ?
Cl73 C70 Cl71 110.3(4) . . ?
Cl73 C70 Cl72 110.5(5) . . ?
Cl71 C70 Cl72 109.1(5) . . ?
Cl73 C70 H70A 109.0 . . ?
Cl71 C70 H70A 109.0 . . ?
Cl72 C70 H70A 109.0 . . ?
Cl82 C80 Cl83 47.9(8) 3_755 . ?
Cl82 C80 Cl81 157(2) 3_755 . ?
Cl83 C80 Cl81 111.8(16) . . ?
Cl82 C80 Cl82 70.4(11) 3_755 . ?
Cl83 C80 Cl82 110.7(13) . . ?
Cl81 C80 Cl82 117.3(14) . . ?
Cl82 C80 H80A 92.2 3_755 . ?
Cl83 C80 H80A 105.4 . . ?
Cl81 C80 H80A 105.5 . . ?
Cl82 C80 H80A 105.1 . . ?
Cl83 Cl82 C80 75.0(11) 3_755 3_755 ?
Cl83 Cl82 C80 147.2(14) 3_755 . ?
C80 Cl82 C80 109.6(11) 3_755 . ?
Cl83 Cl82 Cl82 125.8(13) 3_755 3_755 ?
C80 Cl82 Cl82 62.0(9) 3_755 3_755 ?
C80 Cl82 Cl82 47.6(7) . 3_755 ?
Cl82 Cl83 C80 57.1(9) 3_755 . ?
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 N1 1.964(4) . ?
Rh1 N50 2.015(4) . ?
Rh1 N40 2.020(4) . ?
Rh1 C32 2.020(5) . ?
Rh1 N8 2.119(4) . ?
Rh1 Cl1 2.3136(11) . ?
N1 C6 1.351(6) . ?
N1 C2 1.353(6) . ?
C2 C3 1.411(6) . ?
C2 C31 1.484(7) . ?
C3 C4 1.390(7) . ?
C3 C25 1.495(7) . ?
C4 C5 1.409(6) . ?
C4 C19 1.503(6) . ?
C5 C6 1.400(6) . ?
C5 C13 1.488(7) . ?
C6 C7 1.493(6) . ?
C7 N8 1.366(6) . ?
C7 C12 1.395(7) . ?
N8 C9 1.353(6) . ?
C9 C10 1.373(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.392(8) . ?
C13 C14 1.405(8) . ?
C14 C15 1.374(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.366(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(7) . ?
C19 C24 1.379(7) . ?
C20 C21 1.388(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.370(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.372(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(8) . ?
C25 C30 1.388(8) . ?
C26 C27 1.379(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.363(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.367(12) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.396(7) . ?
C31 C32 1.403(6) . ?
C36 C35 1.381(8) . ?
C36 H36A 0.9500 . ?
C35 C34 1.382(9) . ?
C35 H35A 0.9500 . ?
C34 C33 1.377(8) . ?
C34 H34A 0.9500 . ?
C33 C32 1.363(7) . ?
C33 H33A 0.9500 . ?
N40 C41 1.134(6) . ?
C41 C42 1.462(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N50 C51 1.106(6) . ?
C51 C52 1.447(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
P1 F2A 1.41(2) . ?
P1 F5A 1.484(16) . ?
P1 F1 1.501(9) . ?
P1 F3A 1.53(2) . ?
P1 F3 1.561(10) . ?
P1 F6 1.570(6) . ?
P1 F4 1.585(6) . ?
P1 F1A 1.59(3) . ?
P1 F2 1.606(11) . ?
P1 F5 1.624(9) . ?
C60 Cl62 1.613(13) . ?
C60 Cl63 1.704(16) . ?
C60 Cl61 1.786(15) . ?
C60 H60A 1.0000 . ?
C70 Cl73 1.724(9) . ?
C70 Cl71 1.758(7) . ?
C70 Cl72 1.761(10) . ?
C70 H70A 1.0000 . ?
C80 Cl82 1.448(19) 3_755 ?
C80 Cl83 1.665(18) . ?
C80 Cl81 1.704(18) . ?
C80 Cl82 1.732(17) . ?
C80 H80A 0.9600 . ?
Cl82 Cl83 1.280(15) 3_755 ?
Cl82 C80 1.448(19) 3_755 ?
Cl82 Cl82 1.847(19) 3_755 ?
Cl83 Cl82 1.280(15) 3_755 ?
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
N50 Rh1 N1 C6 96.6(3) . . . . ?
N40 Rh1 N1 C6 -140(15) . . . . ?
C32 Rh1 N1 C6 -175.7(3) . . . . ?
N8 Rh1 N1 C6 6.9(3) . . . . ?
Cl1 Rh1 N1 C6 -85.4(3) . . . . ?
N50 Rh1 N1 C2 -88.7(3) . . . . ?
N40 Rh1 N1 C2 35(15) . . . . ?
C32 Rh1 N1 C2 -1.0(3) . . . . ?
N8 Rh1 N1 C2 -178.4(3) . . . . ?
Cl1 Rh1 N1 C2 89.4(3) . . . . ?
C6 N1 C2 C3 -0.3(6) . . . . ?
Rh1 N1 C2 C3 -174.7(3) . . . . ?
C6 N1 C2 C31 178.5(4) . . . . ?
Rh1 N1 C2 C31 4.1(5) . . . . ?
N1 C2 C3 C4 2.3(6) . . . . ?
C31 C2 C3 C4 -176.2(4) . . . . ?
N1 C2 C3 C25 179.2(4) . . . . ?
C31 C2 C3 C25 0.6(8) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C25 C3 C4 C5 -177.1(4) . . . . ?
C2 C3 C4 C19 178.6(4) . . . . ?
C25 C3 C4 C19 1.7(7) . . . . ?
C3 C4 C5 C6 -3.9(6) . . . . ?
C19 C4 C5 C6 177.4(4) . . . . ?
C3 C4 C5 C13 172.2(4) . . . . ?
C19 C4 C5 C13 -6.6(6) . . . . ?
C2 N1 C6 C5 -3.9(6) . . . . ?
Rh1 N1 C6 C5 170.4(3) . . . . ?
C2 N1 C6 C7 175.1(4) . . . . ?
Rh1 N1 C6 C7 -10.6(5) . . . . ?
C4 C5 C6 N1 5.8(6) . . . . ?
C13 C5 C6 N1 -169.9(4) . . . . ?
C4 C5 C6 C7 -173.0(4) . . . . ?
C13 C5 C6 C7 11.3(7) . . . . ?
N1 C6 C7 N8 9.1(5) . . . . ?
C5 C6 C7 N8 -172.1(4) . . . . ?
N1 C6 C7 C12 -166.4(4) . . . . ?
C5 C6 C7 C12 12.4(7) . . . . ?
C12 C7 N8 C9 -1.7(6) . . . . ?
C6 C7 N8 C9 -177.5(4) . . . . ?
C12 C7 N8 Rh1 172.2(3) . . . . ?
C6 C7 N8 Rh1 -3.6(5) . . . . ?
N1 Rh1 N8 C9 171.8(4) . . . . ?
N50 Rh1 N8 C9 80.2(4) . . . . ?
N40 Rh1 N8 C9 -8.5(4) . . . . ?
C32 Rh1 N8 C9 163.5(5) . . . . ?
Cl1 Rh1 N8 C9 -100.3(4) . . . . ?
N1 Rh1 N8 C7 -1.4(3) . . . . ?
N50 Rh1 N8 C7 -93.0(3) . . . . ?
N40 Rh1 N8 C7 178.3(3) . . . . ?
C32 Rh1 N8 C7 -9.7(7) . . . . ?
Cl1 Rh1 N8 C7 86.5(3) . . . . ?
C7 N8 C9 C10 -0.9(7) . . . . ?
Rh1 N8 C9 C10 -173.6(3) . . . . ?
N8 C9 C10 C11 2.0(7) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C7 -1.9(7) . . . . ?
N8 C7 C12 C11 3.1(7) . . . . ?
C6 C7 C12 C11 178.4(4) . . . . ?
C6 C5 C13 C18 69.4(6) . . . . ?
C4 C5 C13 C18 -106.3(5) . . . . ?
C6 C5 C13 C14 -116.0(5) . . . . ?
C4 C5 C13 C14 68.3(6) . . . . ?
C18 C13 C14 C15 1.4(8) . . . . ?
C5 C13 C14 C15 -173.2(5) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C14 C13 C18 C17 -1.2(8) . . . . ?
C5 C13 C18 C17 173.5(5) . . . . ?
C16 C17 C18 C13 0.1(9) . . . . ?
C3 C4 C19 C20 83.2(6) . . . . ?
C5 C4 C19 C20 -98.0(6) . . . . ?
C3 C4 C19 C24 -96.9(6) . . . . ?
C5 C4 C19 C24 81.8(6) . . . . ?
C24 C19 C20 C21 0.5(8) . . . . ?
C4 C19 C20 C21 -179.6(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C20 C19 C24 C23 -0.2(8) . . . . ?
C4 C19 C24 C23 179.9(5) . . . . ?
C22 C23 C24 C19 -0.2(9) . . . . ?
C4 C3 C25 C26 89.6(6) . . . . ?
C2 C3 C25 C26 -87.2(6) . . . . ?
C4 C3 C25 C30 -91.0(6) . . . . ?
C2 C3 C25 C30 92.1(6) . . . . ?
C30 C25 C26 C27 -2.7(9) . . . . ?
C3 C25 C26 C27 176.6(6) . . . . ?
C25 C26 C27 C28 1.5(12) . . . . ?
C26 C27 C28 C29 0.1(13) . . . . ?
C27 C28 C29 C30 -0.4(12) . . . . ?
C28 C29 C30 C25 -0.9(10) . . . . ?
C26 C25 C30 C29 2.4(9) . . . . ?
C3 C25 C30 C29 -176.9(5) . . . . ?
N1 C2 C31 C36 172.9(5) . . . . ?
C3 C2 C31 C36 -8.5(8) . . . . ?
N1 C2 C31 C32 -6.2(6) . . . . ?
C3 C2 C31 C32 172.4(4) . . . . ?
C32 C31 C36 C35 0.5(8) . . . . ?
C2 C31 C36 C35 -178.6(5) . . . . ?
C31 C36 C35 C34 -2.5(10) . . . . ?
C36 C35 C34 C33 2.7(10) . . . . ?
C35 C34 C33 C32 -0.9(9) . . . . ?
C34 C33 C32 C31 -1.2(8) . . . . ?
C34 C33 C32 Rh1 173.2(4) . . . . ?
C36 C31 C32 C33 1.4(7) . . . . ?
C2 C31 C32 C33 -179.5(4) . . . . ?
C36 C31 C32 Rh1 -173.8(4) . . . . ?
C2 C31 C32 Rh1 5.3(5) . . . . ?
N1 Rh1 C32 C33 -177.3(4) . . . . ?
N50 Rh1 C32 C33 -85.3(4) . . . . ?
N40 Rh1 C32 C33 3.1(4) . . . . ?
N8 Rh1 C32 C33 -169.0(4) . . . . ?
Cl1 Rh1 C32 C33 94.5(4) . . . . ?
N1 Rh1 C32 C31 -2.5(3) . . . . ?
N50 Rh1 C32 C31 89.4(3) . . . . ?
N40 Rh1 C32 C31 177.9(3) . . . . ?
N8 Rh1 C32 C31 5.8(7) . . . . ?
Cl1 Rh1 C32 C31 -90.7(3) . . . . ?
N1 Rh1 N40 C41 -101(15) . . . . ?
N50 Rh1 N40 C41 22(5) . . . . ?
C32 Rh1 N40 C41 -65(5) . . . . ?
N8 Rh1 N40 C41 112(5) . . . . ?
Cl1 Rh1 N40 C41 -156(5) . . . . ?
Rh1 N40 C41 C42 105(72) . . . . ?
N1 Rh1 N50 C51 102(5) . . . . ?
N40 Rh1 N50 C51 -78(5) . . . . ?
C32 Rh1 N50 C51 20(5) . . . . ?
N8 Rh1 N50 C51 -178(100) . . . . ?
Cl1 Rh1 N50 C51 15(8) . . . . ?
Rh1 N50 C51 C52 -95(100) . . . . ?
Cl82 C80 Cl82 Cl83 -93(2) 3_755 . . 3_755 ?
Cl83 C80 Cl82 Cl83 -119(2) . . . 3_755 ?
Cl81 C80 Cl82 Cl83 111(3) . . . 3_755 ?
Cl82 C80 Cl82 C80 0.0 3_755 . . 3_755 ?
Cl83 C80 Cl82 C80 -26.4(11) . . . 3_755 ?
Cl81 C80 Cl82 C80 -156(3) . . . 3_755 ?
Cl83 C80 Cl82 Cl82 -26.4(11) . . . 3_755 ?
Cl81 C80 Cl82 Cl82 -156(3) . . . 3_755 ?
Cl81 C80 Cl83 Cl82 167(2) . . . 3_755 ?
Cl82 C80 Cl83 Cl82 34.4(14) . . . 3_755 ?
