#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/88/2228874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2228874
loop_
_publ_author_name
'Kutzky, Barbara'
'Neis, Christian'
'Hegetschweiler, Kaspar'
_publ_section_title
;
 fac-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III)
 chloride hemihydrate
;
_journal_coeditor_code           SI2315
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536810051846
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rh (C6 H19 N4) Cl3] Cl, 0.5H2 O'
_chemical_formula_moiety         'C6 H19 Cl3 N4 Rh +, Cl -, 0.5(H2 O)'
_chemical_formula_sum            'C6 H20 Cl4 N4 O0.5 Rh'
_chemical_formula_weight         400.97
_chemical_name_common            '[Rh(Htren)Cl~3]Cl*0.5H~2O'
_chemical_name_systematic
;
fac-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III)
chloride hemihydrate
;
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8022(6)
_cell_length_b                   14.1954(5)
_cell_length_c                   13.6208(5)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.40
_cell_measurement_theta_min      3.24
_cell_volume                     2668.11(18)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX KappaCCD'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56384
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         13775
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0252
_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)+(0.0142P)²+3.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                13026
_reflns_number_total             13775
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2315.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H20 Cl4 N4 O0.5 Rh1'
_cod_database_code               2228874
_cod_database_fobs_code          2228874
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh2 0.456131(7) 0.457663(7) 0.295722(7) 0.00764(2) Uani d . 1 C .
Cl Cl4 0.35083(2) 0.54510(2) 0.39418(2) 0.01355(5) Uani d . 1 . .
Cl Cl5 0.41181(3) 0.55130(2) 0.15758(3) 0.01525(6) Uani d . 1 . .
Cl Cl6 0.58495(2) 0.55887(2) 0.34534(3) 0.01457(5) Uani d . 1 . .
N N5 0.49273(8) 0.37552(8) 0.41469(9) 0.01239(18) Uani d . 1 . .
H H5C 0.5065 0.4125 0.4687 0.015 Uiso calc R 1 A 1
H H5D 0.4426 0.3355 0.4295 0.015 Uiso calc R 1 A 1
N N6 0.34500(9) 0.37247(9) 0.25038(9) 0.01339(18) Uani d . 1 . .
H H6C 0.3199 0.3433 0.3045 0.016 Uiso calc R 1 B 1
H H6D 0.2968 0.4094 0.2230 0.016 Uiso calc R 1 B 1
N N7 0.54171(10) 0.36156(9) 0.21917(10) 0.0158(2) Uani d . 1 . .
N N81 0.7151(7) 0.4973(11) 0.0537(10) 0.0137(10) Uani d P 0.579(3) C 1
H H81A 0.7110 0.5503 0.0162 0.021 Uiso calc PR 0.579(3) C 1
H H81B 0.7268 0.4467 0.0146 0.021 Uiso calc PR 0.579(3) C 1
H H81C 0.7643 0.5036 0.0988 0.021 Uiso calc PR 0.579(3) C 1
C C11 0.5795(8) 0.3211(6) 0.3865(7) 0.0144(8) Uani d P 0.579(3) C 1
H H11A 0.5909 0.2688 0.4335 0.017 Uiso calc PR 0.579(3) C 1
H H11B 0.6373 0.3624 0.3878 0.017 Uiso calc PR 0.579(3) C 1
C C7 0.3707(4) 0.3016(5) 0.1806(5) 0.0133(6) Uani d P 0.579(3) C 1
H H7A 0.3202 0.2980 0.1280 0.016 Uiso calc PR 0.579(3) C 1
H H7B 0.3744 0.2395 0.2135 0.016 Uiso calc PR 0.579(3) C 1
C C9 0.46844(17) 0.32497(16) 0.13587(17) 0.0126(4) Uani d P 0.579(3) C 1
H H9A 0.4597 0.3741 0.0848 0.015 Uiso calc PR 0.579(3) C 1
H H9B 0.4953 0.2681 0.1044 0.015 Uiso calc PR 0.579(3) C 1
C C13 0.56229(18) 0.28239(16) 0.28408(18) 0.0134(4) Uani d P 0.579(3) C 1
H H13A 0.6205 0.2482 0.2621 0.016 Uiso calc PR 0.579(3) C 1
H H13B 0.5069 0.2381 0.2835 0.016 Uiso calc PR 0.579(3) C 1
C C15 0.62883(18) 0.39463(17) 0.1702(2) 0.0119(4) Uani d P 0.579(3) C 1
H H15A 0.6525 0.3428 0.1285 0.014 Uiso calc PR 0.579(3) C 1
H H15B 0.6793 0.4066 0.2213 0.014 Uiso calc PR 0.579(3) C 1
C C17 0.61978(18) 0.48254(17) 0.1066(2) 0.0123(4) Uani d P 0.579(3) C 1
H H17A 0.6057 0.5379 0.1481 0.015 Uiso calc PR 0.579(3) C 1
H H17B 0.5660 0.4749 0.0581 0.015 Uiso calc PR 0.579(3) C 1
N N82 0.7010(11) 0.5007(16) 0.0506(15) 0.0137(10) Uani d P 0.421(3) C 2
H H82A 0.7544 0.4635 0.0456 0.021 Uiso calc PR 0.421(3) C 2
H H82B 0.7189 0.5623 0.0482 0.021 Uiso calc PR 0.421(3) C 2
H H82C 0.6589 0.4879 0.0001 0.021 Uiso calc PR 0.421(3) C 2
C C12 0.5738(11) 0.3072(9) 0.3985(10) 0.0144(8) Uani d P 0.421(3) C 2
H H12A 0.5479 0.2422 0.3950 0.017 Uiso calc PR 0.421(3) C 2
H H12B 0.6211 0.3105 0.4541 0.017 Uiso calc PR 0.421(3) C 2
C C8 0.3877(6) 0.3096(7) 0.1675(7) 0.0133(6) Uani d P 0.421(3) C 2
H H8A 0.3451 0.2545 0.1552 0.016 Uiso calc PR 0.421(3) C 2
H H8B 0.3917 0.3462 0.1058 0.016 Uiso calc PR 0.421(3) C 2
C C10 0.4876(2) 0.2769(2) 0.2001(3) 0.0139(6) Uani d P 0.421(3) C 2
H H10A 0.4841 0.2379 0.2601 0.017 Uiso calc PR 0.421(3) C 2
H H10B 0.5182 0.2394 0.1478 0.017 Uiso calc PR 0.421(3) C 2
C C14 0.6233(2) 0.3313(2) 0.3038(2) 0.0136(5) Uani d P 0.421(3) C 2
H H14A 0.6606 0.2762 0.2810 0.016 Uiso calc PR 0.421(3) C 2
H H14B 0.6692 0.3840 0.3152 0.016 Uiso calc PR 0.421(3) C 2
C C16 0.5993(3) 0.3907(2) 0.1350(3) 0.0132(5) Uani d P 0.421(3) C 2
H H16A 0.5551 0.3949 0.0770 0.020 Uiso calc PR 0.421(3) C 2
H H16B 0.6463 0.3398 0.1217 0.020 Uiso calc PR 0.421(3) C 2
C C18 0.6550(3) 0.4822(2) 0.1422(3) 0.0135(6) Uani d P 0.421(3) C 2
H H18A 0.6103 0.5343 0.1578 0.020 Uiso calc PR 0.421(3) C 2
H H18B 0.7045 0.4779 0.1957 0.020 Uiso calc PR 0.421(3) C 2
Rh Rh1 -0.050193(6) 0.022538(6) 0.294250(7) 0.00769(2) Uani d . 1 . .
Cl Cl1 -0.14238(2) -0.08013(2) 0.39188(2) 0.01218(5) Uani d . 1 . .
Cl Cl2 -0.08326(2) -0.07112(2) 0.15330(2) 0.01352(5) Uani d . 1 . .
Cl Cl3 0.09065(2) -0.06574(2) 0.33366(3) 0.01344(5) Uani d . 1 . .
N N1 0.02397(8) 0.12427(8) 0.21533(9) 0.01062(16) Uani d . 1 . .
N N2 -0.01835(8) 0.10429(8) 0.41382(9) 0.01167(17) Uani d . 1 . .
H H2B -0.0739 0.1151 0.4482 0.014 Uiso calc R 1 . .
H H2A 0.0249 0.0730 0.4545 0.014 Uiso calc R 1 . .
N N3 -0.17010(8) 0.10130(8) 0.26043(9) 0.01160(17) Uani d . 1 . .
H H3A -0.2102 0.0679 0.2184 0.014 Uiso calc R 1 . .
H H3B -0.2036 0.1133 0.3168 0.014 Uiso calc R 1 . .
N N4 0.22326(9) 0.09829(9) 0.02885(9) 0.01396(19) Uani d . 1 . .
H H4A 0.2549 0.1396 -0.0103 0.017 Uiso calc R 1 . .
H H4B 0.1881 0.0575 -0.0091 0.017 Uiso calc R 1 . .
H H4C 0.2672 0.0656 0.0662 0.017 Uiso calc R 1 . .
C C5 0.09455(9) 0.08094(9) 0.14742(10) 0.01189(19) Uani d . 1 . .
H H5A 0.0583 0.0427 0.0983 0.014 Uiso calc R 1 . .
H H5B 0.1372 0.0377 0.1856 0.014 Uiso calc R 1 . .
C C1 0.07923(11) 0.18286(10) 0.28988(11) 0.0156(2) Uani d . 1 . .
H H1A 0.0927 0.2455 0.2614 0.019 Uiso calc R 1 . .
H H1B 0.1421 0.1522 0.3052 0.019 Uiso calc R 1 . .
C C3 -0.05095(10) 0.17878(10) 0.15695(11) 0.0154(2) Uani d . 1 . .
H H3C -0.0661 0.1448 0.0950 0.018 Uiso calc R 1 . .
H H3D -0.0243 0.2413 0.1398 0.018 Uiso calc R 1 . .
C C4 -0.14309(10) 0.19188(10) 0.21365(12) 0.0155(2) Uani d . 1 . .
H H4D -0.1331 0.2408 0.2647 0.019 Uiso calc R 1 . .
H H4E -0.1960 0.2129 0.1686 0.019 Uiso calc R 1 . .
C C2 0.02394(11) 0.19537(10) 0.38390(11) 0.0162(2) Uani d . 1 . .
H H2C 0.0682 0.2189 0.4365 0.019 Uiso calc R 1 . .
H H2D -0.0283 0.2423 0.3736 0.019 Uiso calc R 1 . .
C C6 0.15742(12) 0.15079(10) 0.09370(12) 0.0185(3) Uani d . 1 . .
H H6A 0.1162 0.1941 0.0541 0.022 Uiso calc R 1 . .
H H6B 0.1957 0.1887 0.1416 0.022 Uiso calc R 1 . .
O O1W 0.16704(14) 0.59698(11) 0.57048(15) 0.0440(5) Uani d D 1 . .
H H1WA 0.1880 0.6496 0.5480 0.053 Uiso d RD 1 . .
H H1WB 0.1240 0.6050 0.6150 0.053 Uiso d RD 1 . .
Cl Cl7 0.21905(2) 0.69611(2) 0.02866(3) 0.01468(5) Uani d . 1 . .
Cl Cl8 0.30749(3) 0.22405(2) 0.42426(3) 0.01559(6) Uani d . 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 Rh2 N5 . . 94.21(5) ?
N6 Rh2 N7 . . 83.77(5) ?
N5 Rh2 N7 . . 83.74(5) ?
N6 Rh2 Cl4 . . 90.90(4) ?
N5 Rh2 Cl4 . . 89.68(3) ?
N7 Rh2 Cl4 . . 171.19(3) ?
N6 Rh2 Cl6 . . 178.74(4) ?
N5 Rh2 Cl6 . . 87.05(3) ?
N7 Rh2 Cl6 . . 96.26(4) ?
Cl4 Rh2 Cl6 . . 89.216(13) ?
N6 Rh2 Cl5 . . 84.96(4) ?
N5 Rh2 Cl5 . . 179.17(4) ?
N7 Rh2 Cl5 . . 96.24(4) ?
Cl4 Rh2 Cl5 . . 90.250(13) ?
Cl6 Rh2 Cl5 . . 93.777(12) ?
C11 N5 Rh2 . . 106.2(3) ?
C12 N5 Rh2 . . 115.1(5) ?
C11 N5 H5C . . 110.5 ?
C12 N5 H5C . . 110.1 ?
Rh2 N5 H5C . . 110.5 ?
C11 N5 H5D . . 110.5 ?
C12 N5 H5D . . 101.5 ?
Rh2 N5 H5D . . 110.5 ?
H5C N5 H5D . . 108.7 ?
C7 N6 Rh2 . . 115.0(2) ?
C8 N6 Rh2 . . 105.4(3) ?
C7 N6 H6C . . 108.5 ?
C8 N6 H6C . . 118.4 ?
Rh2 N6 H6C . . 108.5 ?
C7 N6 H6D . . 108.5 ?
C8 N6 H6D . . 108.2 ?
Rh2 N6 H6D . . 108.5 ?
H6C N6 H6D . . 107.5 ?
C13 N7 C15 . . 111.90(16) ?
C10 N7 C16 . . 112.5(2) ?
C13 N7 C9 . . 107.12(15) ?
C15 N7 C9 . . 107.18(17) ?
C10 N7 C14 . . 104.7(2) ?
C16 N7 C14 . . 104.2(2) ?
C10 N7 Rh2 . . 109.80(15) ?
C13 N7 Rh2 . . 107.78(12) ?
C15 N7 Rh2 . . 119.63(12) ?
C16 N7 Rh2 . . 121.67(15) ?
C9 N7 Rh2 . . 102.17(11) ?
C14 N7 Rh2 . . 101.84(13) ?
C17 N81 H81A . . 109.5 ?
C17 N81 H81B . . 109.5 ?
H81A N81 H81B . . 109.5 ?
C17 N81 H81C . . 109.5 ?
H81A N81 H81C . . 109.5 ?
H81B N81 H81C . . 109.5 ?
N5 C11 C13 . . 108.4(6) ?
N5 C11 H11A . . 110.0 ?
C13 C11 H11A . . 110.0 ?
N5 C11 H11B . . 110.0 ?
C13 C11 H11B . . 110.0 ?
H11A C11 H11B . . 108.4 ?
N6 C7 C9 . . 110.1(4) ?
N6 C7 H7A . . 109.6 ?
C9 C7 H7A . . 109.6 ?
N6 C7 H7B . . 109.6 ?
C9 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
C7 C9 N7 . . 109.9(3) ?
C7 C9 H9A . . 109.7 ?
N7 C9 H9A . . 109.7 ?
C7 C9 H9B . . 109.7 ?
N7 C9 H9B . . 109.7 ?
H9A C9 H9B . . 108.2 ?
N7 C13 C11 . . 107.7(3) ?
N7 C13 H13A . . 110.2 ?
C11 C13 H13A . . 110.2 ?
N7 C13 H13B . . 110.2 ?
C11 C13 H13B . . 110.2 ?
H13A C13 H13B . . 108.5 ?
N7 C15 C17 . . 117.61(19) ?
N7 C15 H15A . . 107.9 ?
C17 C15 H15A . . 107.9 ?
N7 C15 H15B . . 107.9 ?
C17 C15 H15B . . 107.9 ?
H15A C15 H15B . . 107.2 ?
C15 C17 N81 . . 108.6(6) ?
C15 C17 H17A . . 110.0 ?
N81 C17 H17A . . 110.0 ?
C15 C17 H17B . . 110.0 ?
N81 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.3 ?
C18 N82 H82A . . 109.5 ?
C18 N82 H82B . . 109.5 ?
H82A N82 H82B . . 109.5 ?
C18 N82 H82C . . 109.5 ?
H82A N82 H82C . . 109.5 ?
H82B N82 H82C . . 109.5 ?
N5 C12 C14 . . 109.3(7) ?
N5 C12 H12A . . 109.8 ?
C14 C12 H12A . . 109.8 ?
N5 C12 H12B . . 109.8 ?
C14 C12 H12B . . 109.8 ?
H12A C12 H12B . . 108.3 ?
C10 C8 N6 . . 108.5(7) ?
C10 C8 H8A . . 110.0 ?
N6 C8 H8A . . 110.0 ?
C10 C8 H8B . . 110.0 ?
N6 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.4 ?
N7 C10 C8 . . 105.3(4) ?
N7 C10 H10A . . 110.7 ?
C8 C10 H10A . . 110.7 ?
N7 C10 H10B . . 110.7 ?
C8 C10 H10B . . 110.7 ?
H10A C10 H10B . . 108.8 ?
C12 C14 N7 . . 109.9(6) ?
C12 C14 H14A . . 109.7 ?
N7 C14 H14A . . 109.7 ?
C12 C14 H14B . . 109.7 ?
N7 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
N7 C16 C18 . . 118.3(3) ?
N7 C16 H16A . . 107.7 ?
C18 C16 H16A . . 107.7 ?
N7 C16 H16B . . 107.7 ?
C18 C16 H16B . . 107.7 ?
H16A C16 H16B . . 107.1 ?
N82 C18 C16 . . 109.5(9) ?
N82 C18 H18A . . 109.8 ?
C16 C18 H18A . . 109.8 ?
N82 C18 H18B . . 109.8 ?
C16 C18 H18B . . 109.8 ?
H18A C18 H18B . . 108.2 ?
N2 Rh1 N3 . . 91.65(5) ?
N2 Rh1 N1 . . 85.27(5) ?
N3 Rh1 N1 . . 84.76(5) ?
N2 Rh1 Cl1 . . 90.64(3) ?
N3 Rh1 Cl1 . . 91.22(3) ?
N1 Rh1 Cl1 . . 174.17(3) ?
N2 Rh1 Cl3 . . 87.58(3) ?
N3 Rh1 Cl3 . . 178.79(3) ?
N1 Rh1 Cl3 . . 94.25(3) ?
Cl1 Rh1 Cl3 . . 89.722(12) ?
N2 Rh1 Cl2 . . 178.45(3) ?
N3 Rh1 Cl2 . . 89.02(3) ?
N1 Rh1 Cl2 . . 93.40(3) ?
Cl1 Rh1 Cl2 . . 90.746(12) ?
Cl3 Rh1 Cl2 . . 91.723(12) ?
C5 N1 C3 . . 109.57(11) ?
C5 N1 C1 . . 108.53(10) ?
C3 N1 C1 . . 113.87(11) ?
C5 N1 Rh1 . . 111.65(8) ?
C3 N1 Rh1 . . 106.83(8) ?
C1 N1 Rh1 . . 106.39(8) ?
C2 N2 Rh1 . . 110.91(9) ?
C2 N2 H2B . . 109.5 ?
Rh1 N2 H2B . . 109.5 ?
C2 N2 H2A . . 109.5 ?
Rh1 N2 H2A . . 109.5 ?
H2B N2 H2A . . 108.0 ?
C4 N3 Rh1 . . 111.17(8) ?
C4 N3 H3A . . 109.4 ?
Rh1 N3 H3A . . 109.4 ?
C4 N3 H3B . . 109.4 ?
Rh1 N3 H3B . . 109.4 ?
H3A N3 H3B . . 108.0 ?
C6 N4 H4A . . 109.5 ?
C6 N4 H4B . . 109.5 ?
H4A N4 H4B . . 109.5 ?
C6 N4 H4C . . 109.5 ?
H4A N4 H4C . . 109.5 ?
H4B N4 H4C . . 109.5 ?
N1 C5 C6 . . 114.70(11) ?
N1 C5 H5A . . 108.6 ?
C6 C5 H5A . . 108.6 ?
N1 C5 H5B . . 108.6 ?
C6 C5 H5B . . 108.6 ?
H5A C5 H5B . . 107.6 ?
N1 C1 C2 . . 112.17(11) ?
N1 C1 H1A . . 109.2 ?
C2 C1 H1A . . 109.2 ?
N1 C1 H1B . . 109.2 ?
C2 C1 H1B . . 109.2 ?
H1A C1 H1B . . 107.9 ?
N1 C3 C4 . . 111.65(11) ?
N1 C3 H3C . . 109.3 ?
C4 C3 H3C . . 109.3 ?
N1 C3 H3D . . 109.3 ?
C4 C3 H3D . . 109.3 ?
H3C C3 H3D . . 108.0 ?
N3 C4 C3 . . 109.49(11) ?
N3 C4 H4D . . 109.8 ?
C3 C4 H4D . . 109.8 ?
N3 C4 H4E . . 109.8 ?
C3 C4 H4E . . 109.8 ?
H4D C4 H4E . . 108.2 ?
N2 C2 C1 . . 109.82(11) ?
N2 C2 H2C . . 109.7 ?
C1 C2 H2C . . 109.7 ?
N2 C2 H2D . . 109.7 ?
C1 C2 H2D . . 109.7 ?
H2C C2 H2D . . 108.2 ?
N4 C6 C5 . . 108.85(12) ?
N4 C6 H6A . . 109.9 ?
C5 C6 H6A . . 109.9 ?
N4 C6 H6B . . 109.9 ?
C5 C6 H6B . . 109.9 ?
H6A C6 H6B . . 108.3 ?
H1WA O1W H1WB . . 112.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh2 N6 . 2.0389(12) y
Rh2 N5 . 2.0510(12) y
Rh2 N7 . 2.0964(12) y
Rh2 Cl4 . 2.3522(3) y
Rh2 Cl6 . 2.3731(3) y
Rh2 Cl5 . 2.3735(3) y
N5 C11 . 1.482(12) ?
N5 C12 . 1.501(17) ?
N5 H5C . 0.9200 ?
N5 H5D . 0.9200 ?
N6 C7 . 1.434(7) ?
N6 C8 . 1.564(10) ?
N6 H6C . 0.9200 ?
N6 H6D . 0.9200 ?
N7 C10 . 1.435(3) ?
N7 C13 . 1.454(3) ?
N7 C15 . 1.465(3) ?
N7 C16 . 1.468(4) ?
N7 C9 . 1.591(3) ?
N7 C14 . 1.652(3) ?
N81 C17 . 1.527(13) ?
N81 H81A . 0.9100 ?
N81 H81B . 0.9100 ?
N81 H81C . 0.9100 ?
C11 C13 . 1.514(11) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C7 C9 . 1.529(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C15 C17 . 1.522(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
N82 C18 . 1.44(2) ?
N82 H82A . 0.9100 ?
N82 H82B . 0.9100 ?
N82 H82C . 0.9100 ?
C12 C14 . 1.511(13) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C8 C10 . 1.513(11) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C16 C18 . 1.511(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
Rh1 N2 . 2.0402(11) y
Rh1 N3 . 2.0420(11) y
Rh1 N1 . 2.0820(11) y
Rh1 Cl1 . 2.3626(3) y
Rh1 Cl3 . 2.3652(3) y
Rh1 Cl2 . 2.3718(3) y
N1 C5 . 1.4901(18) ?
N1 C3 . 1.5054(18) ?
N1 C1 . 1.5074(18) ?
N2 C2 . 1.4793(18) ?
N2 H2B . 0.9200 ?
N2 H2A . 0.9200 ?
N3 C4 . 1.4860(18) ?
N3 H3A . 0.9200 ?
N3 H3B . 0.9200 ?
N4 C6 . 1.4816(19) ?
N4 H4A . 0.9100 ?
N4 H4B . 0.9100 ?
N4 H4C . 0.9100 ?
C5 C6 . 1.516(2) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C1 C2 . 1.515(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C3 C4 . 1.513(2) ?
C3 H3C . 0.9900 ?
C3 H3D . 0.9900 ?
C4 H4D . 0.9900 ?
C4 H4E . 0.9900 ?
C2 H2C . 0.9900 ?
C2 H2D . 0.9900 ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
O1W H1WA . 0.8603 ?
O1W H1WB . 0.8650 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3B Cl7 2_545 0.92 2.42 3.2560(13) 150.4
N3 H3A Cl4 2_545 0.92 2.47 3.3279(12) 155.4
N2 H2B Cl7 2_545 0.92 2.34 3.1744(12) 151.2
N5 H5D Cl8 . 0.92 2.45 3.3452(13) 165.6
N4 H4A Cl8 4_565 0.91 2.26 3.1322(13) 161.0
N5 H5C Cl4 3_666 0.92 2.75 3.5319(12) 143.1
N6 H6D Cl1 2 0.92 2.62 3.4354(13) 147.8
N4 H4C Cl6 2_645 0.91 2.35 3.1729(13) 150.2
N81 H81B Cl7 3_665 0.91 2.24 3.109(14) 158.5
O1W H1WA Cl7 4_576 0.86 2.25 3.0797(15) 162.6
N2 H2A Cl1 3_556 0.92 2.62 3.4348(12) 147.7
N6 H6C Cl8 . 0.92 2.36 3.2199(13) 155.7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N6 Rh2 N5 C11 . . . . 102.0(4) ?
N7 Rh2 N5 C11 . . . . 18.7(4) ?
Cl4 Rh2 N5 C11 . . . . -167.1(4) ?
Cl6 Rh2 N5 C11 . . . . -77.9(4) ?
N6 Rh2 N5 C12 . . . . 96.3(6) ?
N7 Rh2 N5 C12 . . . . 13.1(6) ?
Cl4 Rh2 N5 C12 . . . . -172.8(6) ?
Cl6 Rh2 N5 C12 . . . . -83.5(6) ?
N5 Rh2 N6 C7 . . . . -92.1(3) ?
N7 Rh2 N6 C7 . . . . -8.9(3) ?
Cl4 Rh2 N6 C7 . . . . 178.1(3) ?
Cl5 Rh2 N6 C7 . . . . 87.9(3) ?
N5 Rh2 N6 C8 . . . . -98.1(4) ?
N7 Rh2 N6 C8 . . . . -14.9(4) ?
Cl4 Rh2 N6 C8 . . . . 172.1(4) ?
Cl5 Rh2 N6 C8 . . . . 81.9(4) ?
N6 Rh2 N7 C10 . . . . -15.86(17) ?
N5 Rh2 N7 C10 . . . . 79.09(17) ?
Cl6 Rh2 N7 C10 . . . . 165.41(16) ?
Cl5 Rh2 N7 C10 . . . . -100.08(16) ?
N6 Rh2 N7 C13 . . . . -83.64(13) ?
N5 Rh2 N7 C13 . . . . 11.31(13) ?
Cl6 Rh2 N7 C13 . . . . 97.63(12) ?
Cl5 Rh2 N7 C13 . . . . -167.86(12) ?
N6 Rh2 N7 C15 . . . . 147.09(17) ?
N5 Rh2 N7 C15 . . . . -117.96(17) ?
Cl6 Rh2 N7 C15 . . . . -31.64(16) ?
Cl5 Rh2 N7 C15 . . . . 62.87(16) ?
N6 Rh2 N7 C16 . . . . 118.5(2) ?
N5 Rh2 N7 C16 . . . . -146.5(2) ?
Cl6 Rh2 N7 C16 . . . . -60.2(2) ?
Cl5 Rh2 N7 C16 . . . . 34.3(2) ?
N6 Rh2 N7 C9 . . . . 29.04(11) ?
N5 Rh2 N7 C9 . . . . 123.98(11) ?
Cl6 Rh2 N7 C9 . . . . -149.69(10) ?
Cl5 Rh2 N7 C9 . . . . -55.18(10) ?
N6 Rh2 N7 C14 . . . . -126.39(14) ?
N5 Rh2 N7 C14 . . . . -31.44(14) ?
Cl6 Rh2 N7 C14 . . . . 54.89(13) ?
Cl5 Rh2 N7 C14 . . . . 149.40(13) ?
Rh2 N5 C11 C13 . . . . -45.3(4) ?
Rh2 N6 C7 C9 . . . . -15.9(5) ?
N6 C7 C9 N7 . . . . 41.9(5) ?
C13 N7 C9 C7 . . . . 67.3(3) ?
C15 N7 C9 C7 . . . . -172.5(3) ?
Rh2 N7 C9 C7 . . . . -45.9(3) ?
C15 N7 C13 C11 . . . . 94.9(5) ?
C9 N7 C13 C11 . . . . -147.9(4) ?
Rh2 N7 C13 C11 . . . . -38.6(4) ?
N5 C11 C13 N7 . . . . 57.2(4) ?
C13 N7 C15 C17 . . . . -174.9(2) ?
C9 N7 C15 C17 . . . . 67.9(3) ?
Rh2 N7 C15 C17 . . . . -47.5(3) ?
N7 C15 C17 N81 . . . . -173.4(6) ?
Rh2 N5 C12 C14 . . . . 12.4(11) ?
Rh2 N6 C8 C10 . . . . 43.2(5) ?
C16 N7 C10 C8 . . . . -95.7(4) ?
C9 N7 C10 C8 . . . . -43.9(4) ?
C14 N7 C10 C8 . . . . 151.7(4) ?
Rh2 N7 C10 C8 . . . . 43.1(4) ?
N6 C8 C10 N7 . . . . -57.6(5) ?
N5 C12 C14 N7 . . . . -40.2(10) ?
C10 N7 C14 C12 . . . . -66.4(6) ?
C16 N7 C14 C12 . . . . 175.3(6) ?
Rh2 N7 C14 C12 . . . . 47.9(6) ?
C10 N7 C16 C18 . . . . 176.1(3) ?
C14 N7 C16 C18 . . . . -71.1(4) ?
Rh2 N7 C16 C18 . . . . 42.8(4) ?
N7 C16 C18 N82 . . . . -176.3(8) ?
N2 Rh1 N1 C5 . . . . 132.69(9) ?
N3 Rh1 N1 C5 . . . . -135.22(9) ?
Cl3 Rh1 N1 C5 . . . . 45.47(8) ?
Cl2 Rh1 N1 C5 . . . . -46.51(8) ?
N2 Rh1 N1 C3 . . . . -107.53(9) ?
N3 Rh1 N1 C3 . . . . -15.44(9) ?
Cl3 Rh1 N1 C3 . . . . 165.25(8) ?
Cl2 Rh1 N1 C3 . . . . 73.27(8) ?
N2 Rh1 N1 C1 . . . . 14.44(9) ?
N3 Rh1 N1 C1 . . . . 106.54(9) ?
Cl3 Rh1 N1 C1 . . . . -72.77(8) ?
Cl2 Rh1 N1 C1 . . . . -164.76(8) ?
N3 Rh1 N2 C2 . . . . -75.84(10) ?
N1 Rh1 N2 C2 . . . . 8.76(9) ?
Cl1 Rh1 N2 C2 . . . . -167.08(9) ?
Cl3 Rh1 N2 C2 . . . . 103.23(9) ?
N2 Rh1 N3 C4 . . . . 76.85(10) ?
N1 Rh1 N3 C4 . . . . -8.24(9) ?
Cl1 Rh1 N3 C4 . . . . 167.53(9) ?
Cl2 Rh1 N3 C4 . . . . -101.75(9) ?
C3 N1 C5 C6 . . . . 66.79(15) ?
C1 N1 C5 C6 . . . . -58.10(15) ?
Rh1 N1 C5 C6 . . . . -175.06(10) ?
C5 N1 C1 C2 . . . . -155.76(12) ?
C3 N1 C1 C2 . . . . 81.92(15) ?
Rh1 N1 C1 C2 . . . . -35.48(14) ?
C5 N1 C3 C4 . . . . 157.88(12) ?
C1 N1 C3 C4 . . . . -80.38(15) ?
Rh1 N1 C3 C4 . . . . 36.77(13) ?
Rh1 N3 C4 C3 . . . . 30.36(14) ?
N1 C3 C4 N3 . . . . -45.09(16) ?
Rh1 N2 C2 C1 . . . . -30.32(14) ?
N1 C1 C2 N2 . . . . 44.48(17) ?
N1 C5 C6 N4 . . . . -179.70(12) ?
