#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:26:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179896 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/92/7019203.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_7019203
loop_
_publ_author_name
'Fuma, Yasuhiro'
'Miyashita, Osamu'
'Kawamura, Takashi'
'Ebihara, Masahiro'
_publ_section_title
;
 Change of electrical conductivities between hydrated and dehydrated
 samples of honeycomb sheet structures with mixed oxidation state
 paddlewheel dirhodium complexes and halide ions.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8242
_journal_page_last               8251
_journal_paper_doi               10.1039/c2dt11609j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H72 Br2 N12 O12 Rh6, 6(H2 O)'
_chemical_formula_sum            'C36 H84 Br2 N12 O18 Rh6'
_chemical_formula_weight         1750.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.150(10)
_cell_angle_beta                 93.74(2)
_cell_angle_gamma                113.690(10)
_cell_formula_units_Z            1
_cell_length_a                   11.446(3)
_cell_length_b                   12.754(4)
_cell_length_c                   13.172(4)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1492.1(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12344
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.00094(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0505
_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)+(0.0089P)²+5.4497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                5815
_reflns_number_total             6793
_reflns_threshold_expression     ' I>2σ(I)'
_cod_data_source_file            c2dt11609j.txt
_cod_data_source_block           '[{Rh2(pram)4}3Br2].6H2O_(5.6H2O)'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7019203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.04286(4) 0.06193(4) 0.45126(4) 0.00735(10) Uani 1 1 d . . .
Rh2 Rh 0.04074(4) 0.05970(4) 0.10840(4) 0.00767(10) Uani 1 1 d . . .
Rh3 Rh 0.38499(4) 0.40844(4) 0.45266(4) 0.00717(10) Uani 1 1 d . . .
Br1 Br 0.13325(4) 0.19835(5) 0.34528(4) 0.00781(11) Uani 1 1 d . . .
N1 N -0.0866(4) -0.1051(5) 0.3003(4) 0.0117(9) Uani 1 1 d . . .
H1 H -0.0917 -0.1038 0.2340 0.014 Uiso 1 1 calc R . .
O1 O -0.1675(3) -0.2268(4) 0.3867(3) 0.0121(8) Uani 1 1 d . . .
N2 N 0.1754(4) -0.0031(5) 0.4324(4) 0.0133(9) Uani 1 1 d . . .
H2 H 0.2370 0.0247 0.4004 0.016 Uiso 1 1 calc R . .
O2 O 0.0962(3) -0.1251(4) 0.5194(3) 0.0110(7) Uani 1 1 d . . .
N3 N 0.2204(4) 0.1509(4) 0.0959(4) 0.0100(9) Uani 1 1 d . . .
H3 H 0.2886 0.2076 0.1621 0.012 Uiso 1 1 calc R . .
O3 O 0.1484(3) 0.0491(4) -0.1068(3) 0.0122(8) Uani 1 1 d . . .
N4 N -0.0023(4) 0.1951(4) 0.1082(4) 0.0100(9) Uani 1 1 d . . .
H4 H 0.0136 0.2653 0.1779 0.012 Uiso 1 1 calc R . .
O4 O -0.0772(3) 0.0896(4) -0.0938(3) 0.0126(8) Uani 1 1 d . . .
N5 N 0.3366(4) 0.5347(4) 0.5794(4) 0.0107(9) Uani 1 1 d . . .
H5 H 0.2522 0.5048 0.5780 0.013 Uiso 1 1 calc R . .
O5 O 0.5510(3) 0.7073(4) 0.6755(3) 0.0108(7) Uani 1 1 d . . .
N6 N 0.4317(4) 0.3526(4) 0.5619(4) 0.0112(9) Uani 1 1 d . . .
H6 H 0.3684 0.2812 0.5576 0.013 Uiso 1 1 calc R . .
O6 O 0.6485(3) 0.5197(4) 0.6537(3) 0.0122(8) Uani 1 1 d . . .
C1 C -0.1653(4) -0.2175(5) 0.2936(5) 0.0100(10) Uani 1 1 d . A .
C2 C -0.2561(5) -0.3457(5) 0.1750(5) 0.0160(12) Uani 1 1 d . . .
H7A H -0.3446 -0.3510 0.1595 0.019 Uiso 0.57(7) 1 calc PR A 1
H8A H -0.2186 -0.3398 0.1110 0.019 Uiso 0.57(7) 1 calc PR A 1
H7B H -0.2329 -0.3347 0.1081 0.019 Uiso 0.43(7) 1 calc PR A 2
H8B H -0.3506 -0.3667 0.1675 0.019 Uiso 0.43(7) 1 calc PR A 2
C3A C -0.276(3) -0.4723(12) 0.1660(11) 0.016(4) Uiso 0.57(7) 1 d P A 1
H9A H -0.3130 -0.4796 0.2291 0.023 Uiso 0.57(7) 1 calc PR A 1
H10A H -0.1905 -0.4717 0.1754 0.023 Uiso 0.57(7) 1 calc PR A 1
H11A H -0.3392 -0.5495 0.0875 0.023 Uiso 0.57(7) 1 calc PR A 1
C3B C -0.237(3) -0.4646(17) 0.1700(15) 0.016(5) Uiso 0.43(7) 1 d P A 2
H9B H -0.2863 -0.5460 0.0900 0.024 Uiso 0.43(7) 1 calc PR A 2
H10B H -0.2712 -0.4827 0.2298 0.024 Uiso 0.43(7) 1 calc PR A 2
H11B H -0.1415 -0.4383 0.1872 0.024 Uiso 0.43(7) 1 calc PR A 2
C4 C 0.1756(5) -0.0847(5) 0.4651(5) 0.0113(11) Uani 1 1 d . . .
C5 C 0.2719(5) -0.1419(6) 0.4389(5) 0.0171(12) Uani 1 1 d . . .
H12 H 0.2197 -0.2414 0.3877 0.021 Uiso 1 1 calc R . .
H13 H 0.3263 -0.1084 0.3942 0.021 Uiso 1 1 calc R . .
C6 C 0.3639(6) -0.1025(8) 0.5524(6) 0.0314(16) Uani 1 1 d . . .
H14 H 0.3104 -0.1363 0.5965 0.047 Uiso 1 1 calc R . .
H15 H 0.4176 -0.0041 0.6024 0.047 Uiso 1 1 calc R . .
H16 H 0.4234 -0.1416 0.5320 0.047 Uiso 1 1 calc R . .
C7 C 0.2431(5) 0.1315(5) -0.0047(5) 0.0105(11) Uani 1 1 d . B .
C8 C 0.3810(5) 0.2038(6) -0.0113(5) 0.0139(11) Uani 1 1 d . . .
H17A H 0.4447 0.2691 0.0706 0.017 Uiso 0.74(5) 1 calc PR B 1
H18A H 0.3795 0.2545 -0.0497 0.017 Uiso 0.74(5) 1 calc PR B 1
H17B H 0.3868 0.2785 -0.0203 0.017 Uiso 0.26(5) 1 calc PR B 2
H18B H 0.4470 0.2446 0.0661 0.017 Uiso 0.26(5) 1 calc PR B 2
C9A C 0.4287(9) 0.1018(11) -0.0845(10) 0.017(3) Uiso 0.74(5) 1 d P B 1
H19A H 0.5169 0.1502 -0.0905 0.025 Uiso 0.74(5) 1 calc PR B 1
H20A H 0.3645 0.0359 -0.1651 0.025 Uiso 0.74(5) 1 calc PR B 1
H21A H 0.4348 0.0550 -0.0442 0.025 Uiso 0.74(5) 1 calc PR B 1
C9B C 0.419(3) 0.126(4) -0.103(3) 0.028(9) Uiso 0.26(5) 1 d P B 2
H19B H 0.3624 0.0947 -0.1808 0.043 Uiso 0.26(5) 1 calc PR B 2
H20B H 0.4092 0.0486 -0.0987 0.043 Uiso 0.26(5) 1 calc PR B 2
H21B H 0.5131 0.1813 -0.0940 0.043 Uiso 0.26(5) 1 calc PR B 2
C10 C -0.0524(5) 0.1876(5) 0.0125(5) 0.0131(11) Uani 1 1 d . C .
C11 C -0.0899(7) 0.2908(7) 0.0188(6) 0.0292(15) Uani 1 1 d . . .
H22A H -0.1854 0.2586 0.0152 0.035 Uiso 0.79(3) 1 calc PR C 1
H23A H -0.0362 0.3760 0.0971 0.035 Uiso 0.79(3) 1 calc PR C 1
H22B H -0.1606 0.2860 0.0586 0.035 Uiso 0.21(3) 1 calc PR C 2
H23B H -0.0105 0.3805 0.0734 0.035 Uiso 0.21(3) 1 calc PR C 2
C12A C -0.0691(13) 0.3198(10) -0.0788(8) 0.028(3) Uiso 0.79(3) 1 d P C 1
H24A H -0.1069 0.3775 -0.0753 0.042 Uiso 0.79(3) 1 calc PR C 1
H25A H -0.1137 0.2349 -0.1568 0.042 Uiso 0.79(3) 1 calc PR C 1
H26A H 0.0271 0.3658 -0.0682 0.042 Uiso 0.79(3) 1 calc PR C 1
C12B C -0.133(4) 0.289(3) -0.081(3) 0.022(10) Uiso 0.21(3) 1 d P C 2
H24B H -0.2229 0.2117 -0.1285 0.033 Uiso 0.21(3) 1 calc PR C 2
H25B H -0.0714 0.2823 -0.1283 0.033 Uiso 0.21(3) 1 calc PR C 2
H26B H -0.1365 0.3727 -0.0568 0.033 Uiso 0.21(3) 1 calc PR C 2
C13 C 0.4231(5) 0.6573(5) 0.6626(5) 0.0099(10) Uani 1 1 d . . .
C14 C 0.3850(5) 0.7547(6) 0.7527(5) 0.0137(11) Uani 1 1 d . . .
H27 H 0.4227 0.7744 0.8330 0.016 Uiso 1 1 calc R . .
H28 H 0.4286 0.8404 0.7544 0.016 Uiso 1 1 calc R . .
C15 C 0.2367(5) 0.7096(6) 0.7316(5) 0.0205(13) Uani 1 1 d . . .
H29 H 0.1935 0.6315 0.7400 0.031 Uiso 1 1 calc R . .
H30 H 0.1962 0.6846 0.6506 0.031 Uiso 1 1 calc R . .
H31 H 0.2245 0.7834 0.7904 0.031 Uiso 1 1 calc R . .
C16 C 0.5490(5) 0.4144(5) 0.6390(4) 0.0096(10) Uani 1 1 d . . .
C17 C 0.5746(5) 0.3614(6) 0.7154(5) 0.0151(11) Uani 1 1 d . . .
H32 H 0.6298 0.3179 0.6849 0.018 Uiso 1 1 calc R . .
H33 H 0.4880 0.2919 0.7080 0.018 Uiso 1 1 calc R . .
C18 C 0.6458(6) 0.4718(7) 0.8472(5) 0.0275(14) Uani 1 1 d . . .
H34 H 0.5902 0.5132 0.8787 0.041 Uiso 1 1 calc R . .
H35 H 0.7320 0.5405 0.8553 0.041 Uiso 1 1 calc R . .
H36 H 0.6608 0.4326 0.8923 0.041 Uiso 1 1 calc R . .
O7 O 0.3273(4) 0.0250(4) 0.2684(4) 0.0165(9) Uani 1 1 d . . .
H37 H 0.254(6) -0.012(7) 0.217(6) 0.025 Uiso 1 1 d . . .
H38 H 0.363(6) 0.096(7) 0.293(6) 0.025 Uiso 1 1 d . . .
O8 O 0.0950(4) 0.4540(4) 0.3465(4) 0.0162(8) Uani 1 1 d . . .
H39 H 0.170(6) 0.461(6) 0.349(6) 0.024 Uiso 1 1 d . . .
H40 H 0.073(6) 0.423(7) 0.393(6) 0.024 Uiso 1 1 d . . .
O9 O 0.0251(4) 0.3937(4) 0.5256(4) 0.0195(9) Uani 1 1 d . . .
H41 H -0.008(6) 0.314(7) 0.507(6) 0.029 Uiso 1 1 d . . .
H42 H -0.021(6) 0.421(7) 0.563(6) 0.029 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'
Br Br -0.2901 2.4595 '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'
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
N1 Rh1 N2 90.06(17) . .
N1 Rh1 O1 175.36(16) . 2_556
N2 Rh1 O1 90.82(16) . 2_556
N1 Rh1 O2 91.00(16) . 2_556
N2 Rh1 O2 175.51(17) . 2_556
O1 Rh1 O2 87.77(14) 2_556 2_556
N1 Rh1 Rh1 86.42(13) . 2_556
N2 Rh1 Rh1 86.39(14) . 2_556
O1 Rh1 Rh1 89.09(11) 2_556 2_556
O2 Rh1 Rh1 89.33(10) 2_556 2_556
N1 Rh1 Br1 93.54(13) . .
N2 Rh1 Br1 94.58(13) . .
O1 Rh1 Br1 90.93(11) 2_556 .
O2 Rh1 Br1 89.71(10) 2_556 .
Rh1 Rh1 Br1 179.03(3) 2_556 .
N3 Rh2 N4 91.10(17) . .
N3 Rh2 O4 89.40(16) . 2
N4 Rh2 O4 175.29(16) . 2
N3 Rh2 O3 174.88(16) . 2
N4 Rh2 O3 91.26(16) . 2
O4 Rh2 O3 87.88(14) 2 2
N3 Rh2 Rh2 87.02(13) . 2
N4 Rh2 Rh2 85.95(12) . 2
O4 Rh2 Rh2 89.40(10) 2 2
O3 Rh2 Rh2 88.61(11) 2 2
N3 Rh2 Br1 91.81(13) . .
N4 Rh2 Br1 92.37(12) . .
O4 Rh2 Br1 92.30(10) 2 .
O3 Rh2 Br1 92.63(11) 2 .
Rh2 Rh2 Br1 177.93(3) 2 .
N6 Rh3 N5 90.93(17) . .
N6 Rh3 O5 90.69(16) . 2_666
N5 Rh3 O5 175.16(16) . 2_666
N6 Rh3 O6 175.39(16) . 2_666
N5 Rh3 O6 88.29(16) . 2_666
O5 Rh3 O6 89.74(14) 2_666 2_666
N6 Rh3 Rh3 85.62(12) . 2_666
N5 Rh3 Rh3 86.92(12) . 2_666
O5 Rh3 Rh3 88.66(10) 2_666 2_666
O6 Rh3 Rh3 89.80(10) 2_666 2_666
N6 Rh3 Br1 93.16(12) . .
N5 Rh3 Br1 94.94(12) . .
O5 Rh3 Br1 89.53(9) 2_666 .
O6 Rh3 Br1 91.44(10) 2_666 .
Rh3 Rh3 Br1 177.80(3) 2_666 .
Rh1 Br1 Rh2 116.47(3) . .
Rh1 Br1 Rh3 117.43(3) . .
Rh2 Br1 Rh3 118.17(3) . .
C1 N1 Rh1 123.6(4) . .
C1 N1 H1 118.2 . .
Rh1 N1 H1 118.2 . .
C1 O1 Rh1 118.7(3) . 2_556
C4 N2 Rh1 123.0(4) . .
C4 N2 H2 118.5 . .
Rh1 N2 H2 118.5 . .
C4 O2 Rh1 117.3(3) . 2_556
C7 N3 Rh2 123.4(3) . .
C7 N3 H3 118.3 . .
Rh2 N3 H3 118.3 . .
C7 O3 Rh2 118.4(3) . 2
C10 N4 Rh2 124.5(4) . .
C10 N4 H4 117.8 . .
Rh2 N4 H4 117.8 . .
C10 O4 Rh2 117.9(3) . 2
C13 N5 Rh3 123.5(3) . .
C13 N5 H5 118.2 . .
Rh3 N5 H5 118.2 . .
C13 O5 Rh3 118.3(3) . 2_666
C16 N6 Rh3 124.7(4) . .
C16 N6 H6 117.6 . .
Rh3 N6 H6 117.6 . .
C16 O6 Rh3 116.6(3) . 2_666
O1 C1 N1 122.2(5) . .
O1 C1 C2 115.9(5) . .
N1 C1 C2 121.9(5) . .
C3A C2 C1 115.7(8) . .
C1 C2 C3B 108.3(9) . .
C3A C2 H7A 108.4 . .
C1 C2 H7A 108.4 . .
C3A C2 H8A 108.4 . .
C1 C2 H8A 108.4 . .
H7A C2 H8A 107.4 . .
C1 C2 H7B 110.0 . .
C3B C2 H7B 110.0 . .
C3A C2 H8B 95.0 . .
C1 C2 H8B 110.0 . .
C3B C2 H8B 110.0 . .
H7B C2 H8B 108.4 . .
C2 C3A H9A 109.5 . .
C2 C3A H10A 109.5 . .
C2 C3A H11A 109.5 . .
C2 C3B H9B 109.5 . .
C2 C3B H10B 109.5 . .
H9B C3B H10B 109.5 . .
C2 C3B H11B 109.5 . .
H9B C3B H11B 109.5 . .
H10B C3B H11B 109.5 . .
O2 C4 N2 123.9(5) . .
O2 C4 C5 114.9(5) . .
N2 C4 C5 121.2(5) . .
C6 C5 C4 111.9(5) . .
C6 C5 H12 109.2 . .
C4 C5 H12 109.2 . .
C6 C5 H13 109.2 . .
C4 C5 H13 109.2 . .
H12 C5 H13 107.9 . .
C5 C6 H14 109.5 . .
C5 C6 H15 109.5 . .
H14 C6 H15 109.5 . .
C5 C6 H16 109.5 . .
H14 C6 H16 109.5 . .
H15 C6 H16 109.5 . .
N3 C7 O3 122.4(4) . .
N3 C7 C8 122.3(4) . .
O3 C7 C8 115.3(4) . .
C9B C8 C7 116.7(14) . .
C7 C8 C9A 110.7(5) . .
C7 C8 H17A 109.5 . .
C9A C8 H17A 109.5 . .
C7 C8 H18A 109.5 . .
C9A C8 H18A 109.5 . .
H17A C8 H18A 108.1 . .
C9B C8 H17B 108.1 . .
C7 C8 H17B 108.1 . .
C9B C8 H18B 108.1 . .
C7 C8 H18B 108.1 . .
H17B C8 H18B 107.3 . .
C8 C9A H19A 109.5 . .
C8 C9A H20A 109.5 . .
C8 C9A H21A 109.5 . .
C8 C9B H19B 109.5 . .
C8 C9B H20B 109.5 . .
H19B C9B H20B 109.5 . .
C8 C9B H21B 109.5 . .
H19B C9B H21B 109.5 . .
H20B C9B H21B 109.5 . .
O4 C10 N4 122.3(5) . .
O4 C10 C11 115.9(5) . .
N4 C10 C11 121.7(5) . .
C12B C11 C10 122.1(14) . .
C12A C11 C10 114.4(6) . .
C12B C11 H22A 82.3 . .
C12A C11 H22A 108.7 . .
C10 C11 H22A 108.7 . .
C12B C11 H23A 122.0 . .
C12A C11 H23A 108.7 . .
C10 C11 H23A 108.7 . .
H22A C11 H23A 107.6 . .
C12B C11 H22B 106.8 . .
C10 C11 H22B 106.8 . .
C12B C11 H23B 106.8 . .
C10 C11 H23B 106.8 . .
H22B C11 H23B 106.7 . .
C11 C12A H24A 109.5 . .
C11 C12A H25A 109.5 . .
C11 C12A H26A 109.5 . .
C11 C12B H24B 109.5 . .
C11 C12B H25B 109.5 . .
H24B C12B H25B 109.5 . .
C11 C12B H26B 109.5 . .
H24B C12B H26B 109.5 . .
H25B C12B H26B 109.5 . .
N5 C13 O5 122.4(5) . .
N5 C13 C14 123.3(4) . .
O5 C13 C14 114.3(4) . .
C15 C14 C13 116.7(4) . .
C15 C14 H27 108.1 . .
C13 C14 H27 108.1 . .
C15 C14 H28 108.1 . .
C13 C14 H28 108.1 . .
H27 C14 H28 107.3 . .
C14 C15 H29 109.5 . .
C14 C15 H30 109.5 . .
H29 C15 H30 109.5 . .
C14 C15 H31 109.5 . .
H29 C15 H31 109.5 . .
H30 C15 H31 109.5 . .
O6 C16 N6 123.2(5) . .
O6 C16 C17 116.4(4) . .
N6 C16 C17 120.4(5) . .
C16 C17 C18 112.7(5) . .
C16 C17 H32 109.0 . .
C18 C17 H32 109.0 . .
C16 C17 H33 109.0 . .
C18 C17 H33 109.0 . .
H32 C17 H33 107.8 . .
C17 C18 H34 109.5 . .
C17 C18 H35 109.5 . .
H34 C18 H35 109.5 . .
C17 C18 H36 109.5 . .
H34 C18 H36 109.5 . .
H35 C18 H36 109.5 . .
H37 O7 H38 112(7) . .
H39 O8 H40 101(6) . .
H41 O9 H42 104(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 1.975(4) .
Rh1 N2 1.981(4) .
Rh1 O1 2.027(4) 2_556
Rh1 O2 2.039(3) 2_556
Rh1 Rh1 2.4242(10) 2_556
Rh1 Br1 2.6467(9) .
Rh2 N3 1.976(4) .
Rh2 N4 1.979(4) .
Rh2 O4 2.038(4) 2
Rh2 O3 2.041(3) 2
Rh2 Rh2 2.4261(12) 2
Rh2 Br1 2.6481(12) .
Rh3 N6 2.001(4) .
Rh3 N5 2.017(4) .
Rh3 O5 2.079(3) 2_666
Rh3 O6 2.082(4) 2_666
Rh3 Rh3 2.4318(11) 2_666
Rh3 Br1 2.6996(11) .
N1 C1 1.307(7) .
N1 H1 0.8800 .
O1 C1 1.286(6) .
N2 C4 1.296(7) .
N2 H2 0.8800 .
O2 C4 1.284(6) .
N3 C7 1.297(6) .
N3 H3 0.8800 .
O3 C7 1.301(6) .
N4 C10 1.296(6) .
N4 H4 0.8800 .
O4 C10 1.292(6) .
N5 C13 1.295(7) .
N5 H5 0.8800 .
O5 C13 1.303(6) .
N6 C16 1.302(6) .
N6 H6 0.8800 .
O6 C16 1.282(6) .
C1 C2 1.511(7) .
C2 C3A 1.481(13) .
C2 C3B 1.59(2) .
C2 H7A 0.9900 .
C2 H8A 0.9900 .
C2 H7B 0.9900 .
C2 H8B 0.9900 .
C3A H9A 0.9800 .
C3A H10A 0.9800 .
C3A H11A 0.9800 .
C3B H9B 0.9800 .
C3B H10B 0.9800 .
C3B H11B 0.9800 .
C4 C5 1.526(7) .
C5 C6 1.510(8) .
C5 H12 0.9900 .
C5 H13 0.9900 .
C6 H14 0.9800 .
C6 H15 0.9800 .
C6 H16 0.9800 .
C7 C8 1.508(7) .
C8 C9B 1.40(3) .
C8 C9A 1.553(12) .
C8 H17A 0.9900 .
C8 H18A 0.9900 .
C8 H17B 0.9900 .
C8 H18B 0.9900 .
C9A H19A 0.9800 .
C9A H20A 0.9800 .
C9A H21A 0.9800 .
C9B H19B 0.9800 .
C9B H20B 0.9800 .
C9B H21B 0.9800 .
C10 C11 1.511(8) .
C11 C12B 1.36(3) .
C11 C12A 1.499(11) .
C11 H22A 0.9900 .
C11 H23A 0.9900 .
C11 H22B 0.9900 .
C11 H23B 0.9900 .
C12A H24A 0.9800 .
C12A H25A 0.9800 .
C12A H26A 0.9800 .
C12B H24B 0.9800 .
C12B H25B 0.9800 .
C12B H26B 0.9800 .
C13 C14 1.517(7) .
C14 C15 1.515(6) .
C14 H27 0.9900 .
C14 H28 0.9900 .
C15 H29 0.9800 .
C15 H30 0.9800 .
C15 H31 0.9800 .
C16 C17 1.516(7) .
C17 C18 1.524(8) .
C17 H32 0.9900 .
C17 H33 0.9900 .
C18 H34 0.9800 .
C18 H35 0.9800 .
C18 H36 0.9800 .
O7 H37 0.84(6) .
O7 H38 0.72(7) .
O8 H39 0.82(6) .
O8 H40 0.87(7) .
O9 H41 0.83(7) .
O9 H42 0.82(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.88 2.24 3.056(6) 154.8 2
N2 H2 O7 0.88 2.08 2.918(6) 158.6 .
N3 H3 O5 0.88 2.21 3.063(5) 162.6 2_666
N4 H4 O8 0.88 2.15 3.020(6) 167.9 .
N5 H5 O9 0.88 2.27 3.131(6) 165.9 .
N6 H6 O1 0.88 2.39 3.088(5) 136.5 2_556
O7 H37 O4 0.84(6) 2.05(6) 2.886(5) 176(6) 2
O7 H38 O5 0.72(7) 2.11(7) 2.808(6) 166(8) 2_666
O8 H39 O6 0.82(6) 2.00(6) 2.817(5) 176(6) 2_666
O8 H40 O9 0.87(7) 2.01(7) 2.865(6) 166(6) .
O9 H41 O2 0.83(7) 2.05(7) 2.869(6) 173(7) 2_556
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
N1 Rh1 Br1 Rh2 -5.95(12) .
N2 Rh1 Br1 Rh2 84.40(13) .
O1 Rh1 Br1 Rh2 175.30(10) 2_556
O2 Rh1 Br1 Rh2 -96.93(11) 2_556
N1 Rh1 Br1 Rh3 -154.44(12) .
N2 Rh1 Br1 Rh3 -64.09(13) .
O1 Rh1 Br1 Rh3 26.81(10) 2_556
O2 Rh1 Br1 Rh3 114.58(10) 2_556
N3 Rh2 Br1 Rh1 -137.61(12) .
N4 Rh2 Br1 Rh1 131.21(12) .
O4 Rh2 Br1 Rh1 -48.13(10) 2
O3 Rh2 Br1 Rh1 39.85(10) 2
N3 Rh2 Br1 Rh3 10.64(13) .
N4 Rh2 Br1 Rh3 -80.54(12) .
O4 Rh2 Br1 Rh3 100.12(10) 2
O3 Rh2 Br1 Rh3 -171.90(10) 2
N6 Rh3 Br1 Rh1 14.16(12) .
N5 Rh3 Br1 Rh1 -77.04(12) .
O5 Rh3 Br1 Rh1 104.82(10) 2_666
O6 Rh3 Br1 Rh1 -165.45(10) 2_666
N6 Rh3 Br1 Rh2 -133.79(12) .
N5 Rh3 Br1 Rh2 135.01(12) .
O5 Rh3 Br1 Rh2 -43.13(10) 2_666
O6 Rh3 Br1 Rh2 46.60(10) 2_666
N2 Rh1 N1 C1 84.2(4) .
O2 Rh1 N1 C1 -91.5(4) 2_556
Rh1 Rh1 N1 C1 -2.2(4) 2_556
Br1 Rh1 N1 C1 178.8(4) .
N1 Rh1 N2 C4 -83.1(4) .
O1 Rh1 N2 C4 92.4(4) 2_556
Rh1 Rh1 N2 C4 3.3(4) 2_556
Br1 Rh1 N2 C4 -176.6(4) .
N4 Rh2 N3 C7 -83.3(4) .
O4 Rh2 N3 C7 92.0(4) 2
Rh2 Rh2 N3 C7 2.6(4) 2
Br1 Rh2 N3 C7 -175.7(4) .
N3 Rh2 N4 C10 86.8(4) .
O3 Rh2 N4 C10 -88.6(4) 2
Rh2 Rh2 N4 C10 -0.1(4) 2
Br1 Rh2 N4 C10 178.7(4) .
N6 Rh3 N5 C13 85.7(4) .
O6 Rh3 N5 C13 -89.8(4) 2_666
Rh3 Rh3 N5 C13 0.1(4) 2_666
Br1 Rh3 N5 C13 178.9(4) .
N5 Rh3 N6 C16 -87.5(4) .
O5 Rh3 N6 C16 87.9(4) 2_666
Rh3 Rh3 N6 C16 -0.7(4) 2_666
Br1 Rh3 N6 C16 177.5(4) .
Rh1 O1 C1 N1 -0.8(6) 2_556
Rh1 O1 C1 C2 177.3(3) 2_556
Rh1 N1 C1 O1 2.4(7) .
Rh1 N1 C1 C2 -175.7(3) .
O1 C1 C2 C3A -32.7(13) .
N1 C1 C2 C3A 145.5(12) .
O1 C1 C2 C3B -46.8(13) .
N1 C1 C2 C3B 131.4(12) .
Rh1 O2 C4 N2 2.7(7) 2_556
Rh1 O2 C4 C5 -176.5(3) 2_556
Rh1 N2 C4 O2 -4.5(7) .
Rh1 N2 C4 C5 174.6(4) .
O2 C4 C5 C6 -61.2(7) .
N2 C4 C5 C6 119.6(6) .
Rh2 N3 C7 O3 -0.3(7) .
Rh2 N3 C7 C8 179.3(4) .
Rh2 O3 C7 N3 -2.9(7) 2
Rh2 O3 C7 C8 177.4(3) 2
N3 C7 C8 C9B 137(3) .
O3 C7 C8 C9B -44(3) .
N3 C7 C8 C9A 116.8(8) .
O3 C7 C8 C9A -63.6(8) .
Rh2 O4 C10 N4 2.0(6) 2
Rh2 O4 C10 C11 -176.0(4) 2
Rh2 N4 C10 O4 -1.2(7) .
Rh2 N4 C10 C11 176.7(4) .
O4 C10 C11 C12B -7(2) .
N4 C10 C11 C12B 175(2) .
O4 C10 C11 C12A -35.9(9) .
N4 C10 C11 C12A 146.1(7) .
Rh3 N5 C13 O5 -3.9(7) .
Rh3 N5 C13 C14 175.8(4) .
Rh3 O5 C13 N5 6.1(6) 2_666
Rh3 O5 C13 C14 -173.6(3) 2_666
N5 C13 C14 C15 -8.3(8) .
O5 C13 C14 C15 171.5(5) .
Rh3 O6 C16 N6 0.3(6) 2_666
Rh3 O6 C16 C17 179.2(3) 2_666
Rh3 N6 C16 O6 0.4(7) .
Rh3 N6 C16 C17 -178.5(4) .
O6 C16 C17 C18 48.1(6) .
N6 C16 C17 C18 -133.0(5) .
