#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:21:09 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135359.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_4135359
loop_
_publ_author_name
'Das, Anuvab'
'Wang, Chen-Hao'
'Van Trieste, 3rd, Gerard P'
'Sun, Cheng-Jun'
'Chen, Yu-Sheng'
'Reibenspies, Joseph H.'
'Powers, David C.'
_publ_section_title
;
 In Crystallo Snapshots of Rh₂-Catalyzed C-H Amination.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19862
_journal_page_last               19867
_journal_paper_doi               10.1021/jacs.0c09842
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '2(C44 H49 N3 O8 Rh2), 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H102 Cl4 N6 O16 Rh4'
_chemical_formula_weight         2077.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.259(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7128(15)
_cell_length_b                   12.9374(17)
_cell_length_c                   32.667(4)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.99
_cell_measurement_theta_min      2.22
_cell_volume                     4500.5(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 2 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'Charge-integrating Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            115026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.035
_diffrn_reflns_theta_min         1.132
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.8657.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+4.2812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7909
_reflns_number_total             9236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09842_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 4135359--4135363.cif.'
_cod_database_code               4135359
_shelx_shelxl_version_number     2014/7
_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.
;
_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
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C21(H21A,H21B), C28(H28A,H28B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C23(H23), C24(H24), C25(H25), C27(H27),
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.67074(2) 0.23774(2) 0.36626(2) 0.02003(7) Uani 1 1 d . . . . .
Rh2 Rh 0.75240(2) 0.30402(2) 0.30647(2) 0.01880(7) Uani 1 1 d . . . . .
O1 O 0.8270(2) 0.29776(16) 0.40009(7) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.9035(2) 0.35763(16) 0.34278(6) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.5816(2) 0.37493(17) 0.37267(7) 0.0244(5) Uani 1 1 d . . . . .
O4 O 0.6534(2) 0.43596(16) 0.31506(6) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.5193(2) 0.18463(16) 0.32880(7) 0.0237(5) Uani 1 1 d . . . . .
O6 O 0.5973(2) 0.24822(16) 0.27262(6) 0.0220(5) Uani 1 1 d . . . . .
O7 O 0.7606(2) 0.10349(16) 0.35823(6) 0.0241(5) Uani 1 1 d . . . . .
O8 O 0.8439(2) 0.16599(16) 0.30274(6) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.5923(3) 0.1587(2) 0.41897(9) 0.0326(7) Uani 1 1 d . . . . .
N2 N 0.4716(3) 0.1513(2) 0.41508(10) 0.0358(7) Uani 1 1 d . . . . .
N3 N 0.3643(3) 0.1520(3) 0.40937(12) 0.0440(8) Uani 1 1 d . . . . .
C1 C 0.9083(3) 0.3448(2) 0.38141(10) 0.0254(7) Uani 1 1 d . . . . .
C2 C 1.0244(3) 0.3888(3) 0.40639(10) 0.0275(7) Uani 1 1 d . . . . .
C3 C 1.0148(4) 0.3805(3) 0.45264(11) 0.0378(8) Uani 1 1 d . . . . .
H3A H 0.9412 0.4191 0.4595 0.057 Uiso 1 1 calc GR . . . .
H3B H 1.0907 0.4095 0.4679 0.057 Uiso 1 1 calc GR . . . .
H3C H 1.0065 0.3077 0.4602 0.057 Uiso 1 1 calc GR . . . .
C4 C 1.1375(4) 0.3254(3) 0.39513(14) 0.0414(9) Uani 1 1 d . . . . .
H4A H 1.1265 0.2527 0.4025 0.062 Uiso 1 1 calc GR . . . .
H4B H 1.2147 0.3522 0.4103 0.062 Uiso 1 1 calc GR . . . .
H4C H 1.1432 0.3308 0.3655 0.062 Uiso 1 1 calc GR . . . .
C5 C 1.0439(3) 0.5031(3) 0.39339(11) 0.0294(7) Uani 1 1 d . . . . .
H5A H 1.1211 0.5301 0.4092 0.035 Uiso 1 1 calc R . . . .
H5B H 1.0572 0.5046 0.3639 0.035 Uiso 1 1 calc R . . . .
C6 C 0.9360(4) 0.5740(3) 0.39996(11) 0.0320(8) Uani 1 1 d . . . . .
C7 C 0.9346(4) 0.6305(3) 0.43602(12) 0.0471(11) Uani 1 1 d . . . . .
H7 H 1.0047 0.6283 0.4565 0.057 Uiso 1 1 calc R . . . .
C8 C 0.8303(5) 0.6905(4) 0.44220(14) 0.0611(14) Uani 1 1 d . . . . .
H8 H 0.8301 0.7294 0.4668 0.073 Uiso 1 1 calc R . . . .
C9 C 0.7269(4) 0.6940(3) 0.41282(12) 0.0448(10) Uani 1 1 d . . . . .
H9 H 0.6560 0.7345 0.4176 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7262(4) 0.6385(3) 0.37625(11) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.8320(3) 0.5815(2) 0.37008(10) 0.0290(7) Uani 1 1 d . . . . .
H11 H 0.8341 0.5462 0.3447 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6129(3) 0.6369(2) 0.34459(10) 0.0289(7) Uani 1 1 d . . . . .
H12A H 0.6419 0.6332 0.3169 0.035 Uiso 1 1 calc R . . . .
H12B H 0.5668 0.7028 0.3463 0.035 Uiso 1 1 calc R . . . .
C13 C 0.5207(3) 0.5461(3) 0.34926(10) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.4619(4) 0.5530(3) 0.38964(13) 0.0453(10) Uani 1 1 d . . . . .
H14A H 0.5283 0.5536 0.4128 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.4071 0.4932 0.3921 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.4124 0.6167 0.3900 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.4155(4) 0.5497(3) 0.31314(13) 0.0387(9) Uani 1 1 d . . . . .
H15A H 0.3697 0.6151 0.3139 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.3575 0.4919 0.3155 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.4524 0.5443 0.2871 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.5908(3) 0.4438(2) 0.34583(9) 0.0238(6) Uani 1 1 d . . . . .
C17 C 0.5136(3) 0.2018(2) 0.29044(9) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.3985(3) 0.1658(2) 0.26231(10) 0.0225(6) Uani 1 1 d . . . . .
C19 C 0.3313(3) 0.2647(3) 0.24495(11) 0.0309(7) Uani 1 1 d . . . . .
H19A H 0.3066 0.3066 0.2677 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.2565 0.2456 0.2266 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.3884 0.3046 0.2296 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.3102(3) 0.1026(3) 0.28587(10) 0.0286(7) Uani 1 1 d . . . . .
H20A H 0.3555 0.0432 0.2988 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.2394 0.0781 0.2668 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.2787 0.1458 0.3072 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.4437(3) 0.1035(2) 0.22597(10) 0.0236(6) Uani 1 1 d . . . . .
H21A H 0.3692 0.0804 0.2076 0.028 Uiso 1 1 calc R . . . .
H21B H 0.4930 0.1499 0.2098 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5230(3) 0.0099(2) 0.23913(9) 0.0229(6) Uani 1 1 d . . . . .
C23 C 0.4697(3) -0.0881(2) 0.24128(10) 0.0253(7) Uani 1 1 d . . . . .
H23 H 0.3823 -0.0971 0.2335 0.030 Uiso 1 1 calc R . . . .
C24 C 0.5426(3) -0.1721(2) 0.25454(10) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.5053 -0.2386 0.2553 0.031 Uiso 1 1 calc R . . . .
C25 C 0.6705(3) -0.1601(2) 0.26683(10) 0.0253(7) Uani 1 1 d . . . . .
H25 H 0.7194 -0.2180 0.2766 0.030 Uiso 1 1 calc R . . . .
C26 C 0.7272(3) -0.0628(2) 0.26486(9) 0.0226(6) Uani 1 1 d . . . . .
C27 C 0.6516(3) 0.0204(2) 0.24978(9) 0.0221(6) Uani 1 1 d . . . . .
H27 H 0.6896 0.0860 0.2468 0.027 Uiso 1 1 calc R . . . .
C28 C 0.8657(3) -0.0457(2) 0.27893(10) 0.0243(7) Uani 1 1 d . . . . .
H28A H 0.8990 0.0055 0.2604 0.029 Uiso 1 1 calc R . . . .
H28B H 0.9110 -0.1115 0.2759 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8949(3) -0.0075(2) 0.32390(10) 0.0238(6) Uani 1 1 d . . . . .
C30 C 0.8575(4) -0.0887(2) 0.35451(11) 0.0307(7) Uani 1 1 d . . . . .
H30A H 0.7671 -0.1023 0.3493 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.8775 -0.0631 0.3827 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.9039 -0.1529 0.3510 0.046 Uiso 1 1 calc GR . . . .
C31 C 1.0367(3) 0.0152(3) 0.33188(11) 0.0315(7) Uani 1 1 d . . . . .
H31A H 1.0840 -0.0475 0.3268 0.047 Uiso 1 1 calc GR . . . .
H31B H 1.0574 0.0370 0.3605 0.047 Uiso 1 1 calc GR . . . .
H31C H 1.0587 0.0704 0.3134 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.8269(3) 0.0955(2) 0.32854(9) 0.0219(6) Uani 1 1 d . . . . .
Cl1 Cl 0.72486(13) 0.39225(10) 0.51705(4) 0.0594(3) Uani 1 1 d . . . . .
Cl2 Cl 0.46945(13) 0.35174(11) 0.48071(4) 0.0693(4) Uani 1 1 d . . . . .
C45 C 0.6194(5) 0.3992(4) 0.47311(14) 0.0589(13) Uani 1 1 d . . . . .
H45A H 0.6526 0.3590 0.4509 0.071 Uiso 1 1 calc R . . . .
H45B H 0.6115 0.4721 0.4640 0.071 Uiso 1 1 calc R . . . .
C1_1 C 0.6599(4) 0.0863(3) 0.44663(10) 0.0340(8) Uani 1 1 d . . . . .
C2_1 C 0.7693(4) 0.1245(3) 0.46833(11) 0.0386(9) Uani 1 1 d . . . . .
H2_1 H 0.7971 0.1925 0.4630 0.046 Uiso 1 1 calc R . . . .
C3_1 C 0.8378(4) 0.0639(3) 0.49769(13) 0.0448(10) Uani 1 1 d . . . . .
H3_1 H 0.9129 0.0894 0.5124 0.054 Uiso 1 1 calc R . . . .
C4_1 C 0.7945(4) -0.0356(3) 0.50520(13) 0.0475(11) Uani 1 1 d . . . . .
H4_1 H 0.8391 -0.0770 0.5259 0.057 Uiso 1 1 calc R . . . .
C5_1 C 0.6885(4) -0.0746(3) 0.48308(12) 0.0418(9) Uani 1 1 d . . . . .
H5_1 H 0.6611 -0.1423 0.4889 0.050 Uiso 1 1 calc R . . . .
C6_1 C 0.6193(4) -0.0160(3) 0.45191(11) 0.0344(8) Uani 1 1 d . . . . .
C7_1 C 0.5144(4) -0.0647(3) 0.42563(11) 0.0359(9) Uani 1 1 d . . . . .
C8_1 C 0.4188(4) -0.1176(3) 0.44265(12) 0.0411(9) Uani 1 1 d . . . . .
H8_1 H 0.4192 -0.1203 0.4717 0.049 Uiso 1 1 calc R . . . .
C9_1 C 0.3237(5) -0.1662(3) 0.41780(13) 0.0472(10) Uani 1 1 d . . . . .
H9_1 H 0.2586 -0.2006 0.4299 0.057 Uiso 1 1 calc R . . . .
C10_1 C 0.3226(4) -0.1651(3) 0.37583(13) 0.0442(10) Uani 1 1 d . . . . .
H10_1 H 0.2574 -0.1991 0.3589 0.053 Uiso 1 1 calc R . . . .
C11_1 C 0.4170(4) -0.1142(3) 0.35825(11) 0.0403(9) Uani 1 1 d . . . . .
H11_1 H 0.4173 -0.1144 0.3292 0.048 Uiso 1 1 calc R . . . .
C12_1 C 0.5108(4) -0.0630(3) 0.38253(11) 0.0366(9) Uani 1 1 d . . . . .
H12_1 H 0.5734 -0.0264 0.3700 0.044 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0554 0.0529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.3400 2.3829 '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
O1 Rh1 Rh2 87.39(6) . . ?
O1 Rh1 N1 96.38(10) . . ?
O3 Rh1 Rh2 89.37(6) . . ?
O3 Rh1 O1 88.81(9) . . ?
O3 Rh1 O5 90.22(9) . . ?
O3 Rh1 N1 95.69(10) . . ?
O5 Rh1 Rh2 88.20(6) . . ?
O5 Rh1 O1 175.49(8) . . ?
O5 Rh1 N1 88.10(10) . . ?
O7 Rh1 Rh2 88.86(6) . . ?
O7 Rh1 O1 91.32(9) . . ?
O7 Rh1 O3 178.21(8) . . ?
O7 Rh1 O5 89.52(9) . . ?
O7 Rh1 N1 86.06(10) . . ?
N1 Rh1 Rh2 173.74(8) . . ?
O2 Rh2 Rh1 89.11(6) . . ?
O2 Rh2 O4 91.56(9) . . ?
O2 Rh2 O6 177.18(8) . . ?
O2 Rh2 O8 88.66(9) . . ?
O4 Rh2 Rh1 86.88(6) . . ?
O4 Rh2 O8 174.34(8) . . ?
O6 Rh2 Rh1 88.08(6) . . ?
O6 Rh2 O4 88.01(9) . . ?
O6 Rh2 O8 91.50(8) . . ?
O8 Rh2 Rh1 87.47(6) . . ?
C1 O1 Rh1 118.9(2) . . ?
C1 O2 Rh2 118.8(2) . . ?
C16 O3 Rh1 118.10(19) . . ?
C16 O4 Rh2 120.1(2) . . ?
C17 O5 Rh1 118.9(2) . . ?
C17 O6 Rh2 119.7(2) . . ?
C32 O7 Rh1 119.03(19) . . ?
C32 O8 Rh2 118.92(19) . . ?
N2 N1 Rh1 114.5(2) . . ?
N2 N1 C1_1 116.4(3) . . ?
C1_1 N1 Rh1 125.0(2) . . ?
N3 N2 N1 174.0(4) . . ?
O1 C1 C2 119.0(3) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 115.3(3) . . ?
C1 C2 C3 111.4(3) . . ?
C1 C2 C4 106.9(3) . . ?
C1 C2 C5 109.5(3) . . ?
C3 C2 C4 109.7(3) . . ?
C3 C2 C5 111.1(3) . . ?
C4 C2 C5 108.0(3) . . ?
C6 C5 C2 114.2(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 C11 118.2(3) . . ?
C11 C6 C5 120.4(3) . . ?
C6 C7 C8 120.0(4) . . ?
C9 C8 C7 120.8(4) . . ?
C8 C9 C10 120.5(4) . . ?
C9 C10 C12 121.7(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C12 120.2(3) . . ?
C10 C11 C6 122.4(3) . . ?
C10 C12 C13 114.6(3) . . ?
C14 C13 C12 111.6(3) . . ?
C14 C13 C15 108.9(3) . . ?
C14 C13 C16 111.5(3) . . ?
C15 C13 C12 108.8(3) . . ?
C16 C13 C12 108.9(3) . . ?
C16 C13 C15 107.1(3) . . ?
O3 C16 O4 125.5(3) . . ?
O3 C16 C13 118.9(3) . . ?
O4 C16 C13 115.6(3) . . ?
O5 C17 O6 125.1(3) . . ?
O5 C17 C18 119.3(3) . . ?
O6 C17 C18 115.6(3) . . ?
C17 C18 C19 106.3(3) . . ?
C17 C18 C21 108.6(2) . . ?
C19 C18 C21 108.7(3) . . ?
C20 C18 C17 111.4(3) . . ?
C20 C18 C19 109.9(3) . . ?
C20 C18 C21 111.7(3) . . ?
C22 C21 C18 114.2(3) . . ?
C23 C22 C21 121.4(3) . . ?
C27 C22 C21 120.2(3) . . ?
C27 C22 C23 118.4(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 120.5(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C28 122.1(3) . . ?
C27 C26 C28 120.0(3) . . ?
C22 C27 C26 122.0(3) . . ?
C26 C28 C29 115.0(3) . . ?
C30 C29 C28 111.1(3) . . ?
C30 C29 C31 110.0(3) . . ?
C31 C29 C28 108.3(3) . . ?
C32 C29 C28 108.8(3) . . ?
C32 C29 C30 111.8(3) . . ?
C32 C29 C31 106.7(3) . . ?
O7 C32 O8 125.6(3) . . ?
O7 C32 C29 117.3(3) . . ?
O8 C32 C29 117.1(3) . . ?
Cl1 C45 Cl2 112.8(3) . . ?
C2_1 C1_1 N1 115.2(3) . . ?
C2_1 C1_1 C6_1 121.7(3) . . ?
C6_1 C1_1 N1 123.1(4) . . ?
C3_1 C2_1 C1_1 120.2(4) . . ?
C2_1 C3_1 C4_1 118.8(4) . . ?
C5_1 C4_1 C3_1 121.1(4) . . ?
C4_1 C5_1 C6_1 121.4(4) . . ?
C1_1 C6_1 C5_1 116.6(4) . . ?
C1_1 C6_1 C7_1 123.6(3) . . ?
C5_1 C6_1 C7_1 119.7(3) . . ?
C8_1 C7_1 C6_1 121.4(3) . . ?
C8_1 C7_1 C12_1 117.7(4) . . ?
C12_1 C7_1 C6_1 120.8(4) . . ?
C9_1 C8_1 C7_1 121.0(4) . . ?
C10_1 C9_1 C8_1 120.5(4) . . ?
C9_1 C10_1 C11_1 119.6(4) . . ?
C12_1 C11_1 C10_1 120.6(4) . . ?
C11_1 C12_1 C7_1 120.5(4) . . ?
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 Rh2 2.3850(4) . ?
Rh1 O1 2.055(2) . ?
Rh1 O3 2.037(2) . ?
Rh1 O5 2.042(2) . ?
Rh1 O7 2.017(2) . ?
Rh1 N1 2.244(3) . ?
Rh2 O2 2.022(2) . ?
Rh2 O4 2.045(2) . ?
Rh2 O6 2.026(2) . ?
Rh2 O8 2.047(2) . ?
O1 C1 1.272(4) . ?
O2 C1 1.268(4) . ?
O3 C16 1.262(4) . ?
O4 C16 1.272(4) . ?
O5 C17 1.267(4) . ?
O6 C17 1.271(4) . ?
O7 C32 1.267(4) . ?
O8 C32 1.268(4) . ?
N1 N2 1.288(5) . ?
N1 C1_1 1.441(5) . ?
N2 N3 1.145(4) . ?
C1 C2 1.522(5) . ?
C2 C3 1.529(5) . ?
C2 C4 1.541(5) . ?
C2 C5 1.559(5) . ?
C5 C6 1.510(5) . ?
C6 C7 1.388(5) . ?
C6 C11 1.402(5) . ?
C7 C8 1.392(6) . ?
C8 C9 1.385(6) . ?
C9 C10 1.393(5) . ?
C10 C11 1.385(5) . ?
C10 C12 1.506(5) . ?
C12 C13 1.554(5) . ?
C13 C14 1.525(5) . ?
C13 C15 1.541(5) . ?
C13 C16 1.531(4) . ?
C17 C18 1.528(4) . ?
C18 C19 1.545(4) . ?
C18 C20 1.521(4) . ?
C18 C21 1.555(4) . ?
C21 C22 1.514(4) . ?
C22 C23 1.396(4) . ?
C22 C27 1.391(4) . ?
C23 C24 1.380(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.402(4) . ?
C26 C27 1.404(4) . ?
C26 C28 1.521(4) . ?
C28 C29 1.549(4) . ?
C29 C30 1.534(4) . ?
C29 C31 1.541(5) . ?
C29 C32 1.534(4) . ?
Cl1 C45 1.730(5) . ?
Cl2 C45 1.762(6) . ?
C1_1 C2_1 1.393(6) . ?
C1_1 C6_1 1.409(5) . ?
C2_1 C3_1 1.386(5) . ?
C3_1 C4_1 1.399(6) . ?
C4_1 C5_1 1.374(6) . ?
C5_1 C6_1 1.412(5) . ?
C6_1 C7_1 1.479(6) . ?
C7_1 C8_1 1.397(5) . ?
C7_1 C12_1 1.404(5) . ?
C8_1 C9_1 1.383(6) . ?
C9_1 C10_1 1.370(6) . ?
C10_1 C11_1 1.383(6) . ?
C11_1 C12_1 1.379(6) . ?
