#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:36:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346446.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_4346446
loop_
_publ_author_name
'Warzecha, Evan'
'Berto, Timothy C.'
'Berry, John F.'
_publ_section_title
;
 Axial Ligand Coordination to the C-H Amination Catalyst Rh2(esp)2: A
 Structural and Spectroscopic Study.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8817
_journal_page_last               8824
_journal_paper_doi               10.1021/acs.inorgchem.5b01532
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C17 H24 O5 Rh), 0.87(C1 H2 Cl2), 0.13(C H4 O)'
_chemical_formula_sum            'C35 H50.25 Cl1.75 O10.13 Rh2'
_chemical_formula_weight         900.78
_chemical_name_common            'Compound 6'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                100.665(6)
_cell_angle_beta                 91.507(6)
_cell_angle_gamma                115.278(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6239(10)
_cell_length_b                   11.9813(8)
_cell_length_c                   15.6522(9)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.06
_cell_measurement_theta_min      4.18
_cell_volume                     1923.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33048
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.073
_diffrn_reflns_theta_min         2.893
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.501
_exptl_absorpt_correction_T_max  0.6573
_exptl_absorpt_correction_T_min  0.0987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0612 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.1502.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'bluish green'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+1.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7243
_reflns_number_total             7332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01532_si_002.cif
_cod_data_source_block           berry543
_cod_original_cell_volume        1923.4(2)
_cod_database_code               4346446
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.472
_shelx_estimated_absorpt_t_min   0.086
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(O1S)=Sof(H1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C12A(H12A,H12B), C5(H5B,H5C), C12(H12C,H12D), C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A), C7(H7), C8(H8), C9(H9), C11(H11)
3.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C14A(H14A,H14B,H14C), C15A(H15A,
 H15B,H15C), C17A(H17A,H17B,H17C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14D,
 H14E,H14F), C15(H15D,H15E,H15F), C17(H17D,H17E,H17F), C2S(H2SA,H2SB,H2SC)
3.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1A Rh 0.94211(2) 0.95204(2) 0.42899(2) 0.00786(4) Uani 1 1 d . . . .
O1A O 0.80329(11) 0.82439(11) 0.48424(7) 0.0113(2) Uani 1 1 d . . . .
O2A O 0.91020(11) 0.91746(11) 0.61948(7) 0.0115(2) Uani 1 1 d . . . .
O3A O 0.86445(11) 1.07649(11) 0.45019(7) 0.0112(2) Uani 1 1 d . . . .
O4A O 0.97213(11) 1.16656(11) 0.58568(7) 0.0113(2) Uani 1 1 d . . . .
O5A O 0.82424(13) 0.85872(13) 0.29531(8) 0.0168(3) Uani 1 1 d . . . .
H5A H 0.870(2) 0.870(2) 0.2608(16) 0.022(6) Uiso 1 1 d . . . .
C1A C 0.81595(16) 0.83275(15) 0.56620(11) 0.0105(3) Uani 1 1 d . . . .
C2A C 0.70740(16) 0.73265(16) 0.60246(11) 0.0135(3) Uani 1 1 d . . . .
C3A C 0.69790(19) 0.60233(17) 0.55861(13) 0.0213(4) Uani 1 1 d . . . .
H3AA H 0.6832 0.5898 0.4949 0.032 Uiso 1 1 calc GR . . .
H3AB H 0.6265 0.5360 0.5786 0.032 Uiso 1 1 calc GR . . .
H3AC H 0.7779 0.5983 0.5745 0.032 Uiso 1 1 calc GR . . .
C4A C 0.73210(17) 0.75340(17) 0.70175(11) 0.0162(4) Uani 1 1 d . . . .
H4AA H 0.8152 0.7552 0.7174 0.024 Uiso 1 1 calc GR . . .
H4AB H 0.6643 0.6843 0.7220 0.024 Uiso 1 1 calc GR . . .
H4AC H 0.7327 0.8340 0.7296 0.024 Uiso 1 1 calc GR . . .
C5A C 0.58011(16) 0.73790(16) 0.57553(12) 0.0150(3) Uani 1 1 d . . . .
H5AA H 0.5611 0.7125 0.5109 0.018 Uiso 1 1 calc R . . .
H5AB H 0.5097 0.6754 0.6002 0.018 Uiso 1 1 calc R . . .
C6A C 0.58202(16) 0.86617(17) 0.60538(11) 0.0140(3) Uani 1 1 d . . . .
C7A C 0.53702(17) 0.89799(18) 0.68377(12) 0.0173(4) Uani 1 1 d . . . .
H7A H 0.5031 0.8379 0.7194 0.021 Uiso 1 1 calc R . . .
C8A C 0.54181(18) 1.01724(19) 0.70964(12) 0.0200(4) Uani 1 1 d . . . .
H8A H 0.5112 1.0381 0.7630 0.024 Uiso 1 1 calc R . . .
C9A C 0.59080(17) 1.10635(18) 0.65853(12) 0.0182(4) Uani 1 1 d . . . .
H9A H 0.5942 1.1879 0.6774 0.022 Uiso 1 1 calc R . . .
C10A C 0.63508(16) 1.07688(17) 0.57947(12) 0.0147(3) Uani 1 1 d . . . .
C11A C 0.62843(16) 0.95605(17) 0.55389(11) 0.0134(3) Uani 1 1 d . . . .
H11A H 0.6565 0.9343 0.4996 0.016 Uiso 1 1 calc R . . .
C12A C 0.68640(17) 1.16964(17) 0.52040(12) 0.0147(3) Uani 1 1 d . . . .
H12A H 0.6470 1.2289 0.5310 0.018 Uiso 1 1 calc R . . .
H12B H 0.6585 1.1222 0.4588 0.018 Uiso 1 1 calc R . . .
C13A C 0.83441(17) 1.24823(16) 0.53177(11) 0.0137(3) Uani 1 1 d . . . .
C14A C 0.88086(18) 1.34242(17) 0.62029(12) 0.0181(4) Uani 1 1 d . . . .
H14A H 0.8608 1.2962 0.6676 0.027 Uiso 1 1 calc GR . . .
H14B H 0.8378 1.3976 0.6251 0.027 Uiso 1 1 calc GR . . .
H14C H 0.9737 1.3937 0.6249 0.027 Uiso 1 1 calc GR . . .
C15A C 0.87071(19) 1.32009(17) 0.45732(12) 0.0197(4) Uani 1 1 d . . . .
H15A H 0.9639 1.3698 0.4632 0.030 Uiso 1 1 calc GR . . .
H15B H 0.8295 1.3768 0.4605 0.030 Uiso 1 1 calc GR . . .
H15C H 0.8419 1.2595 0.4008 0.030 Uiso 1 1 calc GR . . .
C16A C 0.89587(15) 1.15700(15) 0.52240(11) 0.0104(3) Uani 1 1 d . . . .
C17A C 0.7258(2) 0.8919(3) 0.27262(14) 0.0350(5) Uani 1 1 d . . . .
H17A H 0.6684 0.8286 0.2222 0.053 Uiso 1 1 calc GR . . .
H17B H 0.7639 0.9750 0.2575 0.053 Uiso 1 1 calc GR . . .
H17C H 0.6770 0.8948 0.3224 0.053 Uiso 1 1 calc GR . . .
Rh1 Rh 1.00863(2) 0.98017(2) 1.07090(2) 0.00790(4) Uani 1 1 d . . . .
O1 O 0.81251(11) 0.89081(11) 1.05920(7) 0.0118(2) Uani 1 1 d . . . .
O2 O 0.79829(11) 0.92708(11) 0.92382(7) 0.0114(2) Uani 1 1 d . . . .
O3 O 1.01750(11) 0.81830(11) 1.01188(8) 0.0123(2) Uani 1 1 d . . . .
O4 O 0.99948(11) 0.85534(11) 0.87705(8) 0.0123(2) Uani 1 1 d . . . .
O5 O 1.03603(12) 0.94109(12) 1.20786(8) 0.0127(2) Uani 1 1 d . . . .
H5 H 1.058(2) 0.996(2) 1.2445(18) 0.031(7) Uiso 1 1 d . . . .
C1 C 0.74985(16) 0.88299(15) 0.98862(11) 0.0105(3) Uani 1 1 d . . . .
C2 C 0.60329(16) 0.81422(16) 0.98184(11) 0.0130(3) Uani 1 1 d . . . .
C3 C 0.55879(18) 0.88605(18) 1.05490(12) 0.0184(4) Uani 1 1 d . . . .
H3A H 0.4655 0.8417 1.0531 0.028 Uiso 1 1 calc GR . . .
H3B H 0.5831 0.9719 1.0463 0.028 Uiso 1 1 calc GR . . .
H3C H 0.5994 0.8903 1.1118 0.028 Uiso 1 1 calc GR . . .
C4 C 0.54209(17) 0.80994(17) 0.89304(11) 0.0155(4) Uani 1 1 d . . . .
H4A H 0.4486 0.7653 0.8901 0.023 Uiso 1 1 calc GR . . .
H4B H 0.5715 0.7654 0.8464 0.023 Uiso 1 1 calc GR . . .
H4C H 0.5668 0.8964 0.8856 0.023 Uiso 1 1 calc GR . . .
C5 C 0.56448(17) 0.67843(17) 0.99637(12) 0.0160(4) Uani 1 1 d . . . .
H5B H 0.5970 0.6847 1.0570 0.019 Uiso 1 1 calc R . . .
H5C H 0.4698 0.6331 0.9905 0.019 Uiso 1 1 calc R . . .
C6 C 0.61346(17) 0.60112(16) 0.93408(12) 0.0161(4) Uani 1 1 d . . . .
C7 C 0.54138(18) 0.52225(17) 0.85525(13) 0.0198(4) Uani 1 1 d . . . .
H7 H 0.4591 0.5164 0.8399 0.024 Uiso 1 1 calc R . . .
C8 C 0.5891(2) 0.45249(18) 0.79927(13) 0.0233(4) Uani 1 1 d . . . .
H8 H 0.5385 0.3979 0.7465 0.028 Uiso 1 1 calc R . . .
C9 C 0.71027(19) 0.46176(17) 0.81973(13) 0.0215(4) Uani 1 1 d . . . .
H9 H 0.7423 0.4141 0.7807 0.026 Uiso 1 1 calc R . . .
C10 C 0.78527(18) 0.54096(16) 0.89747(12) 0.0174(4) Uani 1 1 d . . . .
C11 C 0.73422(17) 0.60761(16) 0.95415(12) 0.0156(4) Uani 1 1 d . . . .
H11 H 0.7833 0.6591 1.0082 0.019 Uiso 1 1 calc R . . .
C12 C 0.91991(18) 0.55786(17) 0.92016(13) 0.0188(4) Uani 1 1 d . . . .
H12C H 0.9258 0.4795 0.8925 0.023 Uiso 1 1 calc R . . .
H12D H 0.9361 0.5696 0.9844 0.023 Uiso 1 1 calc R . . .
C13 C 1.02641(18) 0.67140(17) 0.89070(12) 0.0161(4) Uani 1 1 d . . . .
C14 C 1.0190(2) 0.64830(18) 0.79084(12) 0.0213(4) Uani 1 1 d . . . .
H14D H 0.9344 0.6347 0.7663 0.032 Uiso 1 1 calc GR . . .
H14E H 1.0325 0.5734 0.7683 0.032 Uiso 1 1 calc GR . . .
H14F H 1.0853 0.7220 0.7739 0.032 Uiso 1 1 calc GR . . .
C15 C 1.15841(19) 0.69067(19) 0.92968(14) 0.0230(4) Uani 1 1 d . . . .
H15D H 1.2259 0.7634 0.9125 0.034 Uiso 1 1 calc GR . . .
H15E H 1.1703 0.6147 0.9076 0.034 Uiso 1 1 calc GR . . .
H15F H 1.1630 0.7062 0.9937 0.034 Uiso 1 1 calc GR . . .
C16 C 1.01268(16) 0.79130(16) 0.92916(11) 0.0122(3) Uani 1 1 d . . . .
C17 C 1.12484(19) 0.88620(19) 1.21191(12) 0.0194(4) Uani 1 1 d . . . .
H17D H 1.0872 0.8007 1.1750 0.029 Uiso 1 1 calc GR . . .
H17E H 1.1425 0.8822 1.2726 0.029 Uiso 1 1 calc GR . . .
H17F H 1.2049 0.9385 1.1910 0.029 Uiso 1 1 calc GR . . .
Cl1S Cl 0.17635(6) 0.39358(5) 0.81329(4) 0.02774(17) Uani 0.8735(18) 1 d . P A
1
Cl2S Cl 0.28246(6) 0.55754(5) 0.69089(4) 0.02696(17) Uani 0.8735(18) 1 d . P A
1
C1S C 0.2268(2) 0.4014(2) 0.70845(14) 0.0186(4) Uani 0.8735(18) 1 d . P A 1
H1SA H 0.1545 0.3427 0.6634 0.022 Uiso 0.8735(18) 1 calc R P A 1
H1SB H 0.2964 0.3747 0.7027 0.022 Uiso 0.8735(18) 1 calc R P A 1
O1S O 0.343(2) 0.428(2) 0.6589(14) 0.076(6) Uiso 0.1265(18) 1 d . P A 2
H1S H 0.3980 0.4830 0.6363 0.114 Uiso 0.1265(18) 1 calc GR P A 2
C2S C 0.259(2) 0.475(3) 0.6981(13) 0.037(5) Uiso 0.1265(18) 1 d . P A 2
H2SA H 0.3072 0.5651 0.7243 0.055 Uiso 0.1265(18) 1 calc GR P A 2
H2SB H 0.2202 0.4291 0.7436 0.055 Uiso 0.1265(18) 1 calc GR P A 2
H2SC H 0.1915 0.4622 0.6533 0.055 Uiso 0.1265(18) 1 calc GR P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
O1A Rh1A Rh1A 87.95(3) . 2_776
O1A Rh1A O2A 176.22(4) . 2_776
O1A Rh1A O4A 87.68(5) . 2_776
O1A Rh1A O5A 90.31(5) . .
O2A Rh1A Rh1A 88.53(3) 2_776 2_776
O2A Rh1A O5A 93.24(5) 2_776 .
O3A Rh1A Rh1A 87.87(3) . 2_776
O3A Rh1A O1A 92.90(5) . .
O3A Rh1A O2A 88.35(5) . 2_776
O3A Rh1A O4A 176.51(4) . 2_776
O3A Rh1A O5A 90.93(5) . .
O4A Rh1A Rh1A 88.71(3) 2_776 2_776
O4A Rh1A O2A 90.86(5) 2_776 2_776
O4A Rh1A O5A 92.51(5) 2_776 .
O5A Rh1A Rh1A 177.84(4) . 2_776
C1A O1A Rh1A 119.78(11) . .
C1A O2A Rh1A 118.62(10) . 2_776
C16A O3A Rh1A 119.59(11) . .
C16A O4A Rh1A 118.33(11) . 2_776
Rh1A O5A H5A 108.1(18) . .
C17A O5A Rh1A 118.84(12) . .
C17A O5A H5A 109.1(19) . .
O1A C1A O2A 125.06(15) . .
O1A C1A C2A 116.46(14) . .
O2A C1A C2A 118.47(14) . .
C1A C2A C3A 107.63(14) . .
C1A C2A C5A 107.96(13) . .
C3A C2A C5A 108.73(14) . .
C4A C2A C1A 111.78(14) . .
C4A C2A C3A 109.70(15) . .
C4A C2A C5A 110.93(15) . .
C2A C3A H3AA 109.5 . .
C2A C3A H3AB 109.5 . .
C2A C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C2A C4A H4AA 109.5 . .
C2A C4A H4AB 109.5 . .
C2A C4A H4AC 109.5 . .
H4AA C4A H4AB 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
C2A C5A H5AA 108.7 . .
C2A C5A H5AB 108.7 . .
H5AA C5A H5AB 107.6 . .
C6A C5A C2A 114.33(14) . .
C6A C5A H5AA 108.7 . .
C6A C5A H5AB 108.7 . .
C7A C6A C5A 121.71(16) . .
C11A C6A C5A 120.04(16) . .
C11A C6A C7A 118.25(17) . .
C6A C7A H7A 119.9 . .
C8A C7A C6A 120.11(17) . .
C8A C7A H7A 119.9 . .
C7A C8A H8A 119.6 . .
C9A C8A C7A 120.84(18) . .
C9A C8A H8A 119.6 . .
C8A C9A H9A 119.8 . .
C8A C9A C10A 120.37(18) . .
C10A C9A H9A 119.8 . .
C9A C10A C11A 118.12(17) . .
C9A C10A C12A 122.37(17) . .
C11A C10A C12A 119.50(16) . .
C6A C11A C10A 122.28(17) . .
C6A C11A H11A 118.9 . .
C10A C11A H11A 118.9 . .
C10A C12A H12A 108.4 . .
C10A C12A H12B 108.4 . .
C10A C12A C13A 115.59(14) . .
H12A C12A H12B 107.4 . .
C13A C12A H12A 108.4 . .
C13A C12A H12B 108.4 . .
C14A C13A C12A 110.86(15) . .
C14A C13A C15A 109.68(15) . .
C15A C13A C12A 108.36(14) . .
C16A C13A C12A 108.50(14) . .
C16A C13A C14A 111.44(14) . .
C16A C13A C15A 107.91(14) . .
C13A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
C13A C14A H14C 109.5 . .
H14A C14A H14B 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C13A C15A H15A 109.5 . .
C13A C15A H15B 109.5 . .
C13A C15A H15C 109.5 . .
H15A C15A H15B 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
O3A C16A C13A 115.86(14) . .
O4A C16A O3A 125.46(16) . .
O4A C16A C13A 118.68(14) . .
O5A C17A H17A 109.5 . .
O5A C17A H17B 109.5 . .
O5A C17A H17C 109.5 . .
H17A C17A H17B 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
O1 Rh1 Rh1 88.02(3) . 2_777
O1 Rh1 O5 94.69(4) . .
O2 Rh1 Rh1 88.63(3) 2_777 2_777
O2 Rh1 O1 176.55(4) 2_777 .
O2 Rh1 O3 88.83(5) 2_777 .
O2 Rh1 O4 90.61(5) 2_777 2_777
O2 Rh1 O5 88.68(4) 2_777 .
O3 Rh1 Rh1 87.55(3) . 2_777
O3 Rh1 O1 91.84(5) . .
O3 Rh1 O5 90.78(5) . .
O4 Rh1 Rh1 89.14(3) 2_777 2_777
O4 Rh1 O1 88.52(5) 2_777 .
O4 Rh1 O3 176.65(5) 2_777 .
O4 Rh1 O5 92.51(5) 2_777 .
O5 Rh1 Rh1 176.86(3) . 2_777
C1 O1 Rh1 118.56(11) . .
C1 O2 Rh1 119.26(10) . 2_777
C16 O3 Rh1 119.42(11) . .
C16 O4 Rh1 117.95(11) . 2_777
Rh1 O5 H5 115.7(17) . .
C17 O5 Rh1 112.35(10) . .
C17 O5 H5 106.8(15) . .
O1 C1 C2 117.09(14) . .
O2 C1 O1 125.51(15) . .
O2 C1 C2 117.40(14) . .
C1 C2 C3 108.19(14) . .
C1 C2 C5 108.43(14) . .
C3 C2 C5 108.94(14) . .
C4 C2 C1 110.94(14) . .
C4 C2 C3 109.43(14) . .
C4 C2 C5 110.84(14) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5B 108.6 . .
C2 C5 H5C 108.6 . .
H5B C5 H5C 107.6 . .
C6 C5 C2 114.58(14) . .
C6 C5 H5B 108.6 . .
C6 C5 H5C 108.6 . .
C7 C6 C5 121.88(17) . .
C11 C6 C5 120.08(16) . .
C11 C6 C7 118.04(18) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.54(18) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.57(18) . .
C9 C8 H8 119.7 . .
C8 C9 H9 119.9 . .
C8 C9 C10 120.25(18) . .
C10 C9 H9 119.9 . .
C9 C10 C12 121.77(17) . .
C11 C10 C9 118.37(18) . .
C11 C10 C12 119.85(16) . .
C6 C11 H11 118.9 . .
C10 C11 C6 122.20(17) . .
C10 C11 H11 118.9 . .
C10 C12 H12C 108.7 . .
C10 C12 H12D 108.7 . .
C10 C12 C13 114.28(15) . .
H12C C12 H12D 107.6 . .
C13 C12 H12C 108.7 . .
C13 C12 H12D 108.7 . .
C14 C13 C12 111.02(15) . .
C14 C13 C15 109.79(16) . .
C15 C13 C12 109.07(15) . .
C16 C13 C12 108.71(15) . .
C16 C13 C14 111.31(15) . .
C16 C13 C15 106.82(14) . .
C13 C14 H14D 109.5 . .
C13 C14 H14E 109.5 . .
C13 C14 H14F 109.5 . .
H14D C14 H14E 109.5 . .
H14D C14 H14F 109.5 . .
H14E C14 H14F 109.5 . .
C13 C15 H15D 109.5 . .
C13 C15 H15E 109.5 . .
C13 C15 H15F 109.5 . .
H15D C15 H15E 109.5 . .
H15D C15 H15F 109.5 . .
H15E C15 H15F 109.5 . .
O3 C16 C13 115.92(15) . .
O4 C16 O3 125.91(16) . .
O4 C16 C13 118.16(15) . .
O5 C17 H17D 109.5 . .
O5 C17 H17E 109.5 . .
O5 C17 H17F 109.5 . .
H17D C17 H17E 109.5 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
Cl1S C1S Cl2S 110.88(12) . .
Cl1S C1S H1SA 109.5 . .
Cl1S C1S H1SB 109.5 . .
Cl2S C1S H1SA 109.5 . .
Cl2S C1S H1SB 109.5 . .
H1SA C1S H1SB 108.1 . .
C2S O1S H1S 109.5 . .
O1S C2S H2SA 109.5 . .
O1S C2S H2SB 109.5 . .
O1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1A Rh1A 2.3769(3) 2_776
Rh1A O1A 2.0362(12) .
Rh1A O2A 2.0451(12) 2_776
Rh1A O3A 2.0323(12) .
Rh1A O4A 2.0413(12) 2_776
Rh1A O5A 2.2760(12) .
O1A C1A 1.268(2) .
O2A Rh1A 2.0452(12) 2_776
O2A C1A 1.271(2) .
O3A C16A 1.271(2) .
O4A Rh1A 2.0413(12) 2_776
O4A C16A 1.267(2) .
O5A H5A 0.76(3) .
O5A C17A 1.419(2) .
C1A C2A 1.533(2) .
C2A C3A 1.541(2) .
C2A C4A 1.527(2) .
C2A C5A 1.558(2) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.512(2) .
C6A C7A 1.398(3) .
C6A C11A 1.396(2) .
C7A H7A 0.9500 .
C7A C8A 1.388(3) .
C8A H8A 0.9500 .
C8A C9A 1.387(3) .
C9A H9A 0.9500 .
C9A C10A 1.396(3) .
C10A C11A 1.397(3) .
C10A C12A 1.513(2) .
C11A H11A 0.9500 .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C12A C13A 1.555(2) .
C13A C14A 1.532(2) .
C13A C15A 1.538(2) .
C13A C16A 1.530(2) .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
Rh1 Rh1 2.3750(2) 2_777
Rh1 O1 2.0488(12) .
Rh1 O2 2.0262(12) 2_777
Rh1 O3 2.0342(12) .
Rh1 O4 2.0311(12) 2_777
Rh1 O5 2.3192(12) .
O1 C1 1.273(2) .
O2 Rh1 2.0262(12) 2_777
O2 C1 1.265(2) .
O3 C16 1.269(2) .
O4 Rh1 2.0311(12) 2_777
O4 C16 1.266(2) .
O5 H5 0.73(3) .
O5 C17 1.447(2) .
C1 C2 1.534(2) .
C2 C3 1.537(2) .
C2 C4 1.527(2) .
C2 C5 1.555(2) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5B 0.9900 .
C5 H5C 0.9900 .
C5 C6 1.509(3) .
C6 C7 1.398(3) .
C6 C11 1.396(3) .
C7 H7 0.9500 .
C7 C8 1.387(3) .
C8 H8 0.9500 .
C8 C9 1.388(3) .
C9 H9 0.9500 .
C9 C10 1.397(3) .
C10 C11 1.395(3) .
C10 C12 1.513(3) .
C11 H11 0.9500 .
C12 H12C 0.9900 .
C12 H12D 0.9900 .
C12 C13 1.556(3) .
C13 C14 1.530(3) .
C13 C15 1.541(2) .
C13 C16 1.527(2) .
C14 H14D 0.9800 .
C14 H14E 0.9800 .
C14 H14F 0.9800 .
C15 H15D 0.9800 .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C17 H17D 0.9800 .
C17 H17E 0.9800 .
C17 H17F 0.9800 .
Cl1S C1S 1.763(2) .
Cl2S C1S 1.777(2) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
O1S H1S 0.8400 .
O1S C2S 1.43(3) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 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
Rh1A O1A C1A O2A 0.8(2) .
Rh1A O1A C1A C2A -179.76(10) .
Rh1A O2A C1A O1A -2.5(2) 2_776
Rh1A O2A C1A C2A 178.12(11) 2_776
Rh1A O3A C16A O4A -1.3(2) .
Rh1A O3A C16A C13A 178.94(10) .
Rh1A O4A C16A O3A 2.2(2) 2_776
Rh1A O4A C16A C13A -178.12(11) 2_776
O1A C1A C2A C3A 60.36(19) .
O1A C1A C2A C4A -179.12(15) .
O1A C1A C2A C5A -56.85(19) .
O2A C1A C2A C3A -120.20(17) .
O2A C1A C2A C4A 0.3(2) .
O2A C1A C2A C5A 122.59(16) .
C1A C2A C5A C6A -56.67(19) .
C2A C5A C6A C7A -94.13(19) .
C2A C5A C6A C11A 86.48(19) .
C3A C2A C5A C6A -173.17(15) .
C4A C2A C5A C6A 66.12(19) .
C5A C6A C7A C8A 179.16(16) .
C5A C6A C11A C10A -178.45(15) .
C6A C7A C8A C9A 0.1(3) .
C7A C6A C11A C10A 2.1(2) .
C7A C8A C9A C10A 0.6(3) .
C8A C9A C10A C11A 0.0(3) .
C8A C9A C10A C12A 178.52(16) .
C9A C10A C11A C6A -1.4(2) .
C9A C10A C12A C13A 95.7(2) .
C10A C12A C13A C14A -68.83(19) .
C10A C12A C13A C15A 170.76(15) .
C10A C12A C13A C16A 53.84(19) .
C11A C6A C7A C8A -1.4(2) .
C11A C10A C12A C13A -85.8(2) .
C12A C10A C11A C6A -179.98(15) .
C12A C13A C16A O3A 58.78(19) .
C12A C13A C16A O4A -120.97(16) .
C14A C13A C16A O3A -178.90(15) .
C14A C13A C16A O4A 1.4(2) .
C15A C13A C16A O3A -58.42(19) .
C15A C13A C16A O4A 121.83(16) .
Rh1 O1 C1 O2 -0.6(2) .
Rh1 O1 C1 C2 179.36(11) .
Rh1 O2 C1 O1 -0.3(2) 2_777
Rh1 O2 C1 C2 179.65(11) 2_777
Rh1 O3 C16 O4 -1.8(2) .
Rh1 O3 C16 C13 177.18(11) .
Rh1 O4 C16 O3 2.3(2) 2_777
Rh1 O4 C16 C13 -176.61(11) 2_777
O1 C1 C2 C3 61.26(19) .
O1 C1 C2 C4 -178.69(14) .
O1 C1 C2 C5 -56.75(19) .
O2 C1 C2 C3 -118.73(16) .
O2 C1 C2 C4 1.3(2) .
O2 C1 C2 C5 123.25(16) .
C1 C2 C5 C6 -56.91(19) .
C2 C5 C6 C7 -91.8(2) .
C2 C5 C6 C11 87.8(2) .
C3 C2 C5 C6 -174.44(15) .
C4 C2 C5 C6 65.10(19) .
C5 C6 C7 C8 179.89(17) .
C5 C6 C11 C10 -178.00(16) .
C6 C7 C8 C9 -1.3(3) .
C7 C6 C11 C10 1.6(3) .
C7 C8 C9 C10 0.5(3) .
C8 C9 C10 C11 1.3(3) .
C8 C9 C10 C12 -177.32(17) .
C9 C10 C11 C6 -2.4(3) .
C9 C10 C12 C13 92.6(2) .
C10 C12 C13 C14 -67.5(2) .
C10 C12 C13 C15 171.40(15) .
C10 C12 C13 C16 55.3(2) .
C11 C6 C7 C8 0.3(3) .
C11 C10 C12 C13 -86.1(2) .
C12 C10 C11 C6 176.26(16) .
C12 C13 C16 O3 57.32(19) .
C12 C13 C16 O4 -123.63(16) .
C14 C13 C16 O3 179.92(15) .
C14 C13 C16 O4 -1.0(2) .
C15 C13 C16 O3 -60.2(2) .
C15 C13 C16 O4 118.80(17) .
