#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:21:09 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259520 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135361.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_4135361
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(C88 H98 N2 O16 Rh4), 8(C H Cl3)'
_chemical_formula_sum            'C184 H204 Cl24 N4 O32 Rh8'
_chemical_formula_weight         4657.58
_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
_audit_creation_date             2020-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                111.577(2)
_cell_angle_beta                 94.521(2)
_cell_angle_gamma                96.215(2)
_cell_formula_units_Z            1
_cell_length_a                   15.6237(9)
_cell_length_b                   17.2551(8)
_cell_length_c                   19.6274(13)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.75
_cell_volume                     4851.2(5)
_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      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'Bruker SMART CCD APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD APEX2 area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            286378
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         19846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0386
_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)+(0.0256P)²+10.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17423
_reflns_number_total             19846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c09842_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 4135359--4135363.cif.'
_cod_database_code               4135361
_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 Ternary CH refined with riding coordinates:
 C45(H45), C46(H46), C92(H92), C91(H91)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C21(H21A,H21B), C28(H28A,H28B), C51(H51A,H51B),
 C58(H58A,H58B), C67(H67A,H67B), C74(H74A,H74B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C23(H23), C24(H24), C25(H25), C27(H27),
 C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43),
  C53(H53), C54(H54), C55(H55), C57(H57), C69(H69), C70(H70), C71(H71),
 C73(H73), C80(H80), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87), C88(H88),
  C89(H89)
2.d 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), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.68559(2) 0.74264(2) 0.76405(2) 0.00920(5) Uani 1 1 d . . . . .
Rh2 Rh 0.54376(2) 0.74385(2) 0.71033(2) 0.00989(6) Uani 1 1 d . . . . .
Rh3 Rh 0.18605(2) 0.75774(2) 0.75564(2) 0.00871(5) Uani 1 1 d . . . . .
Rh4 Rh 0.03793(2) 0.69365(2) 0.72186(2) 0.00902(5) Uani 1 1 d . . . . .
O1 O 0.62757(14) 0.71553(13) 0.84348(12) 0.0136(4) Uani 1 1 d . . . . .
O2 O 0.49333(14) 0.71622(13) 0.79298(12) 0.0140(4) Uani 1 1 d . . . . .
O3 O 0.67118(14) 0.61853(13) 0.69928(12) 0.0123(4) Uani 1 1 d . . . . .
O4 O 0.53626(14) 0.61772(13) 0.64918(12) 0.0142(4) Uani 1 1 d . . . . .
O5 O 0.73685(14) 0.77324(13) 0.68358(12) 0.0154(5) Uani 1 1 d . . . . .
O6 O 0.60273(14) 0.77130(13) 0.63126(12) 0.0145(4) Uani 1 1 d . . . . .
O7 O 0.69375(14) 0.86705(13) 0.82702(12) 0.0143(4) Uani 1 1 d . . . . .
O8 O 0.55820(14) 0.86810(13) 0.77819(12) 0.0143(4) Uani 1 1 d . . . . .
O9 O 0.18551(14) 0.74371(13) 0.85438(12) 0.0136(4) Uani 1 1 d . . . . .
O10 O 0.04571(14) 0.68306(13) 0.82221(11) 0.0130(4) Uani 1 1 d . . . . .
O11 O 0.22373(14) 0.64249(13) 0.71136(12) 0.0130(4) Uani 1 1 d . . . . .
O12 O 0.08412(14) 0.58301(13) 0.67362(12) 0.0128(4) Uani 1 1 d . . . . .
O13 O 0.18087(14) 0.76542(13) 0.65474(11) 0.0132(4) Uani 1 1 d . . . . .
O14 O 0.03957(14) 0.71021(13) 0.62383(12) 0.0132(4) Uani 1 1 d . . . . .
O15 O 0.14014(14) 0.86943(13) 0.79997(11) 0.0130(4) Uani 1 1 d . . . . .
O16 O 0.00035(14) 0.80963(13) 0.77032(12) 0.0141(4) Uani 1 1 d . . . . .
N1 N 0.82738(18) 0.73906(17) 0.81000(15) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.33227(18) 0.81786(17) 0.78267(15) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.5458(2) 0.70763(18) 0.84135(17) 0.0131(6) Uani 1 1 d . . . . .
C2 C 0.5091(2) 0.6885(2) 0.90447(18) 0.0165(7) Uani 1 1 d . . . . .
C3 C 0.5386(3) 0.7665(2) 0.9755(2) 0.0278(8) Uani 1 1 d . . . . .
H3A H 0.6022 0.7778 0.9840 0.042 Uiso 1 1 calc GR . . . .
H3B H 0.5167 0.7562 1.0174 0.042 Uiso 1 1 calc GR . . . .
H3C H 0.5158 0.8151 0.9706 0.042 Uiso 1 1 calc GR . . . .
C4 C 0.4098(2) 0.6693(2) 0.8905(2) 0.0260(8) Uani 1 1 d . . . . .
H4A H 0.3861 0.7197 0.8907 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.3881 0.6528 0.9294 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.3917 0.6233 0.8424 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.5487(2) 0.6134(2) 0.91319(18) 0.0175(7) Uani 1 1 d . . . . .
H5A H 0.6123 0.6299 0.9268 0.021 Uiso 1 1 calc R . . . .
H5B H 0.5250 0.6017 0.9543 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5311(2) 0.5333(2) 0.84446(19) 0.0175(7) Uani 1 1 d . . . . .
C7 C 0.4597(2) 0.4720(2) 0.8330(2) 0.0224(7) Uani 1 1 d . . . . .
H7 H 0.4208 0.4796 0.8691 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4452(2) 0.3992(2) 0.7686(2) 0.0251(8) Uani 1 1 d . . . . .
H8 H 0.3976 0.3567 0.7616 0.030 Uiso 1 1 calc R . . . .
C9 C 0.5001(2) 0.3890(2) 0.7146(2) 0.0226(7) Uani 1 1 d . . . . .
H9 H 0.4893 0.3399 0.6706 0.027 Uiso 1 1 calc R . . . .
C10 C 0.5710(2) 0.4501(2) 0.72432(18) 0.0172(7) Uani 1 1 d . . . . .
C11 C 0.5870(2) 0.5202(2) 0.79061(18) 0.0163(6) Uani 1 1 d . . . . .
H11 H 0.6375 0.5603 0.7993 0.020 Uiso 1 1 calc R . . . .
C12 C 0.6279(2) 0.44360(19) 0.66427(19) 0.0179(7) Uani 1 1 d . . . . .
H12A H 0.6285 0.3834 0.6343 0.022 Uiso 1 1 calc R . . . .
H12B H 0.6881 0.4691 0.6874 0.022 Uiso 1 1 calc R . . . .
C13 C 0.5973(2) 0.48786(19) 0.61250(17) 0.0135(6) Uani 1 1 d . . . . .
C14 C 0.6627(2) 0.4810(2) 0.55663(18) 0.0186(7) Uani 1 1 d . . . . .
H14A H 0.6428 0.5059 0.5218 0.028 Uiso 1 1 calc GR . . . .
H14B H 0.6672 0.4216 0.5296 0.028 Uiso 1 1 calc GR . . . .
H14C H 0.7196 0.5113 0.5830 0.028 Uiso 1 1 calc GR . . . .
C15 C 0.5062(2) 0.4470(2) 0.57300(19) 0.0188(7) Uani 1 1 d . . . . .
H15A H 0.4652 0.4546 0.6095 0.028 Uiso 1 1 calc GR . . . .
H15B H 0.5059 0.3867 0.5454 0.028 Uiso 1 1 calc GR . . . .
H15C H 0.4888 0.4736 0.5387 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.6008(2) 0.58201(18) 0.65742(17) 0.0119(6) Uani 1 1 d . . . . .
C17 C 0.6843(2) 0.78188(18) 0.63500(17) 0.0122(6) Uani 1 1 d . . . . .
C18 C 0.7217(2) 0.8051(2) 0.57390(18) 0.0159(6) Uani 1 1 d . . . . .
C19 C 0.8206(2) 0.8210(2) 0.5864(2) 0.0204(7) Uani 1 1 d . . . . .
H19A H 0.8404 0.8682 0.6336 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.8425 0.8348 0.5462 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.8425 0.7704 0.5876 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.6897(2) 0.7309(2) 0.50014(19) 0.0230(7) Uani 1 1 d . . . . .
H20A H 0.7070 0.6791 0.5028 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.7154 0.7422 0.4601 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.6263 0.7243 0.4905 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.6844(2) 0.8840(2) 0.57081(19) 0.0195(7) Uani 1 1 d . . . . .
H21A H 0.7084 0.8984 0.5310 0.023 Uiso 1 1 calc R . . . .
H21B H 0.6207 0.8693 0.5573 0.023 Uiso 1 1 calc R . . . .
C22 C 0.7033(2) 0.9611(2) 0.6417(2) 0.0200(7) Uani 1 1 d . . . . .
C23 C 0.7740(2) 1.0234(2) 0.6539(2) 0.0238(8) Uani 1 1 d . . . . .
H23 H 0.8113 1.0179 0.6170 0.029 Uiso 1 1 calc R . . . .
C24 C 0.7900(2) 1.0934(2) 0.7199(2) 0.0288(8) Uani 1 1 d . . . . .
H24 H 0.8379 1.1359 0.7273 0.035 Uiso 1 1 calc R . . . .
C25 C 0.7373(2) 1.1020(2) 0.7748(2) 0.0248(8) Uani 1 1 d . . . . .
H25 H 0.7496 1.1498 0.8198 0.030 Uiso 1 1 calc R . . . .
C26 C 0.6659(2) 1.0406(2) 0.7642(2) 0.0200(7) Uani 1 1 d . . . . .
C27 C 0.6491(2) 0.9721(2) 0.69657(18) 0.0169(7) Uani 1 1 d . . . . .
H27 H 0.5989 0.9317 0.6877 0.020 Uiso 1 1 calc R . . . .
C28 C 0.6084(2) 1.04627(19) 0.82354(19) 0.0184(7) Uani 1 1 d . . . . .
H28A H 0.5476 1.0254 0.8000 0.022 Uiso 1 1 calc R . . . .
H28B H 0.6115 1.1062 0.8562 0.022 Uiso 1 1 calc R . . . .
C29 C 0.6326(2) 0.99569(19) 0.87135(18) 0.0171(7) Uani 1 1 d . . . . .
C30 C 0.7233(2) 1.0303(2) 0.91468(19) 0.0211(7) Uani 1 1 d . . . . .
H30A H 0.7377 0.9959 0.9429 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.7243 1.0887 0.9487 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.7658 1.0285 0.8803 0.032 Uiso 1 1 calc GR . . . .
C31 C 0.5643(2) 1.0003(2) 0.92440(19) 0.0219(7) Uani 1 1 d . . . . .
H31A H 0.5066 0.9783 0.8959 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.5656 1.0590 0.9577 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.5772 0.9664 0.9535 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.6279(2) 0.90251(18) 0.82139(17) 0.0133(6) Uani 1 1 d . . . . .
C33 C 0.85120(19) 0.66283(19) 0.76255(17) 0.0129(6) Uani 1 1 d . . . . .
C34 C 0.8715(2) 0.6440(2) 0.69079(17) 0.0152(6) Uani 1 1 d . . . . .
H34 H 0.8712 0.6839 0.6679 0.018 Uiso 1 1 calc R . . . .
C35 C 0.8924(2) 0.5634(2) 0.65442(18) 0.0188(7) Uani 1 1 d . . . . .
H35 H 0.9082 0.5484 0.6060 0.023 Uiso 1 1 calc R . . . .
C36 C 0.8904(2) 0.5046(2) 0.68788(19) 0.0188(7) Uani 1 1 d . . . . .
H36 H 0.9043 0.4501 0.6616 0.023 Uiso 1 1 calc R . . . .
C37 C 0.8685(2) 0.5244(2) 0.75899(19) 0.0177(7) Uani 1 1 d . . . . .
H37 H 0.8660 0.4837 0.7810 0.021 Uiso 1 1 calc R . . . .
C38 C 0.8502(2) 0.60536(19) 0.79728(17) 0.0135(6) Uani 1 1 d . . . . .
C39 C 0.8321(2) 0.6495(2) 0.87260(18) 0.0151(6) Uani 1 1 d . . . . .
C40 C 0.8254(2) 0.6267(2) 0.93335(19) 0.0208(7) Uani 1 1 d . . . . .
H40 H 0.8290 0.5706 0.9292 0.025 Uiso 1 1 calc R . . . .
C41 C 0.8135(2) 0.6880(3) 1.0002(2) 0.0274(8) Uani 1 1 d . . . . .
H41 H 0.8094 0.6735 1.0423 0.033 Uiso 1 1 calc R . . . .
C42 C 0.8075(2) 0.7707(2) 1.0065(2) 0.0270(8) Uani 1 1 d . . . . .
H42 H 0.8004 0.8117 1.0529 0.032 Uiso 1 1 calc R . . . .
C43 C 0.8116(2) 0.7936(2) 0.94630(19) 0.0209(7) Uani 1 1 d . . . . .
H43 H 0.8061 0.8494 0.9502 0.025 Uiso 1 1 calc R . . . .
C44 C 0.8240(2) 0.7320(2) 0.87957(17) 0.0148(6) Uani 1 1 d . . . . .
C47 C 0.1162(2) 0.70801(18) 0.86581(16) 0.0114(6) Uani 1 1 d . . . . .
C48 C 0.1146(2) 0.69445(19) 0.93856(17) 0.0147(6) Uani 1 1 d . . . . .
C49 C 0.0582(2) 0.7565(2) 0.98559(18) 0.0193(7) Uani 1 1 d . . . . .
H49A H 0.0845 0.8144 0.9956 0.029 Uiso 1 1 calc GR . . . .
H49B H 0.0545 0.7489 1.0324 0.029 Uiso 1 1 calc GR . . . .
H49C H -0.0001 0.7456 0.9587 0.029 Uiso 1 1 calc GR . . . .
C50 C 0.2059(2) 0.7112(2) 0.98010(18) 0.0183(7) Uani 1 1 d . . . . .
H50A H 0.2415 0.6717 0.9500 0.027 Uiso 1 1 calc GR . . . .
H50B H 0.2025 0.7036 1.0270 0.027 Uiso 1 1 calc GR . . . .
H50C H 0.2323 0.7691 0.9900 0.027 Uiso 1 1 calc GR . . . .
C51 C 0.0711(2) 0.60284(19) 0.92188(17) 0.0152(6) Uani 1 1 d . . . . .
H51A H 0.0668 0.5953 0.9692 0.018 Uiso 1 1 calc R . . . .
H51B H 0.0113 0.5946 0.8969 0.018 Uiso 1 1 calc R . . . .
C52 C 0.1196(2) 0.5359(2) 0.87385(18) 0.0164(6) Uani 1 1 d . . . . .
C53 C 0.1788(2) 0.4989(2) 0.90404(19) 0.0198(7) Uani 1 1 d . . . . .
H53 H 0.1882 0.5143 0.9560 0.024 Uiso 1 1 calc R . . . .
C54 C 0.2245(2) 0.4395(2) 0.8587(2) 0.0231(7) Uani 1 1 d . . . . .
H54 H 0.2643 0.4141 0.8800 0.028 Uiso 1 1 calc R . . . .
C55 C 0.2121(2) 0.4170(2) 0.7827(2) 0.0202(7) Uani 1 1 d . . . . .
H55 H 0.2443 0.3773 0.7522 0.024 Uiso 1 1 calc R . . . .
C56 C 0.1527(2) 0.45242(19) 0.75071(18) 0.0152(6) Uani 1 1 d . . . . .
C57 C 0.1059(2) 0.51039(18) 0.79687(17) 0.0143(6) Uani 1 1 d . . . . .
H57 H 0.0636 0.5332 0.7754 0.017 Uiso 1 1 calc R . . . .
C58 C 0.1389(2) 0.42985(19) 0.66816(18) 0.0156(6) Uani 1 1 d . . . . .
H58A H 0.0763 0.4267 0.6526 0.019 Uiso 1 1 calc R . . . .
H58B H 0.1550 0.3732 0.6432 0.019 Uiso 1 1 calc R . . . .
C59 C 0.1915(2) 0.49288(19) 0.64175(17) 0.0142(6) Uani 1 1 d . . . . .
C60 C 0.2888(2) 0.4947(2) 0.6583(2) 0.0193(7) Uani 1 1 d . . . . .
H60A H 0.3204 0.5315 0.6378 0.029 Uiso 1 1 calc GR . . . .
H60B H 0.3031 0.4375 0.6360 0.029 Uiso 1 1 calc GR . . . .
H60C H 0.3054 0.5162 0.7119 0.029 Uiso 1 1 calc GR . . . .
C61 C 0.1653(2) 0.4668(2) 0.55806(18) 0.0197(7) Uani 1 1 d . . . . .
H61A H 0.1030 0.4676 0.5483 0.030 Uiso 1 1 calc GR . . . .
H61B H 0.1784 0.4098 0.5318 0.030 Uiso 1 1 calc GR . . . .
H61C H 0.1980 0.5063 0.5409 0.030 Uiso 1 1 calc GR . . . .
C62 C 0.1650(2) 0.58016(18) 0.67896(16) 0.0114(6) Uani 1 1 d . . . . .
C63 C 0.1105(2) 0.74119(18) 0.61103(16) 0.0120(6) Uani 1 1 d . . . . .
C64 C 0.1155(2) 0.7500(2) 0.53658(17) 0.0148(6) Uani 1 1 d . . . . .
C65 C 0.1767(2) 0.6902(2) 0.49520(19) 0.0213(7) Uani 1 1 d . . . . .
H65A H 0.2340 0.7052 0.5247 0.032 Uiso 1 1 calc GR . . . .
H65B H 0.1823 0.6952 0.4475 0.032 Uiso 1 1 calc GR . . . .
H65C H 0.1530 0.6321 0.4870 0.032 Uiso 1 1 calc GR . . . .
C66 C 0.0258(2) 0.7271(2) 0.49098(18) 0.0216(7) Uani 1 1 d . . . . .
H66A H 0.0032 0.6681 0.4805 0.032 Uiso 1 1 calc GR . . . .
H66B H 0.0306 0.7349 0.4444 0.032 Uiso 1 1 calc GR . . . .
H66C H -0.0137 0.7635 0.5188 0.032 Uiso 1 1 calc GR . . . .
C67 C 0.1558(2) 0.8420(2) 0.55073(18) 0.0174(7) Uani 1 1 d . . . . .
H67A H 0.2157 0.8530 0.5760 0.021 Uiso 1 1 calc R . . . .
H67B H 0.1591 0.8477 0.5026 0.021 Uiso 1 1 calc R . . . .
C68 C 0.1053(2) 0.9075(2) 0.59659(18) 0.0173(7) Uani 1 1 d . . . . .
C69 C 0.0420(2) 0.9382(2) 0.5638(2) 0.0220(7) Uani 1 1 d . . . . .
H69 H 0.0321 0.9200 0.5116 0.026 Uiso 1 1 calc R . . . .
C70 C -0.0068(2) 0.9954(2) 0.6074(2) 0.0253(8) Uani 1 1 d . . . . .
H70 H -0.0491 1.0169 0.5847 0.030 Uiso 1 1 calc R . . . .
C71 C 0.0055(2) 1.0215(2) 0.6838(2) 0.0226(7) Uani 1 1 d . . . . .
H71 H -0.0298 1.0590 0.7128 0.027 Uiso 1 1 calc R . . . .
C72 C 0.0697(2) 0.99281(19) 0.71816(19) 0.0172(7) Uani 1 1 d . . . . .
C73 C 0.1204(2) 0.93776(19) 0.67395(18) 0.0150(6) Uani 1 1 d . . . . .
H73 H 0.1662 0.9203 0.6968 0.018 Uiso 1 1 calc R . . . .
C74 C 0.0849(2) 1.01981(19) 0.80144(18) 0.0167(7) Uani 1 1 d . . . . .
H74A H 0.0688 1.0769 0.8244 0.020 Uiso 1 1 calc R . . . .
H74B H 0.1476 1.0238 0.8167 0.020 Uiso 1 1 calc R . . . .
C75 C 0.0340(2) 0.96061(19) 0.83210(18) 0.0170(7) Uani 1 1 d . . . . .
C76 C 0.0626(3) 0.9920(2) 0.91620(19) 0.0232(7) Uani 1 1 d . . . . .
H76A H 0.0332 0.9531 0.9359 0.035 Uiso 1 1 calc GR . . . .
H76B H 0.0470 1.0483 0.9406 0.035 Uiso 1 1 calc GR . . . .
H76C H 0.1255 0.9944 0.9254 0.035 Uiso 1 1 calc GR . . . .
C77 C -0.0639(2) 0.9587(2) 0.8176(2) 0.0234(8) Uani 1 1 d . . . . .
H77A H -0.0834 0.9304 0.7645 0.035 Uiso 1 1 calc GR . . . .
H77B H -0.0773 1.0164 0.8349 0.035 Uiso 1 1 calc GR . . . .
H77C H -0.0939 0.9279 0.8442 0.035 Uiso 1 1 calc GR . . . .
C78 C 0.0596(2) 0.87275(19) 0.79792(16) 0.0119(6) Uani 1 1 d . . . . .
C79 C 0.3652(2) 0.8062(2) 0.71458(17) 0.0138(6) Uani 1 1 d . . . . .
C80 C 0.3829(2) 0.7308(2) 0.66313(18) 0.0156(6) Uani 1 1 d . . . . .
H80 H 0.3744 0.6794 0.6708 0.019 Uiso 1 1 calc R . . . .
C81 C 0.4137(2) 0.7352(2) 0.59967(18) 0.0196(7) Uani 1 1 d . . . . .
H81 H 0.4292 0.6859 0.5642 0.024 Uiso 1 1 calc R . . . .
C82 C 0.4226(2) 0.8097(2) 0.58656(18) 0.0201(7) Uani 1 1 d . . . . .
H82 H 0.4417 0.8098 0.5418 0.024 Uiso 1 1 calc R . . . .
C83 C 0.4038(2) 0.8837(2) 0.63855(18) 0.0167(6) Uani 1 1 d . . . . .
H83 H 0.4096 0.9345 0.6298 0.020 Uiso 1 1 calc R . . . .
C84 C 0.3760(2) 0.88194(19) 0.70401(17) 0.0137(6) Uani 1 1 d . . . . .
C85 C 0.3568(2) 0.9465(2) 0.77087(18) 0.0147(6) Uani 1 1 d . . . . .
C86 C 0.3586(2) 1.0337(2) 0.79329(19) 0.0192(7) Uani 1 1 d . . . . .
H86 H 0.3723 1.0616 0.7610 0.023 Uiso 1 1 calc R . . . .
C87 C 0.3401(2) 1.0780(2) 0.8636(2) 0.0231(7) Uani 1 1 d . . . . .
H87 H 0.3415 1.1372 0.8800 0.028 Uiso 1 1 calc R . . . .
C88 C 0.3193(2) 1.0371(2) 0.91127(19) 0.0227(7) Uani 1 1 d . . . . .
H88 H 0.3076 1.0693 0.9595 0.027 Uiso 1 1 calc R . . . .
C89 C 0.3155(2) 0.9508(2) 0.88962(18) 0.0182(7) Uani 1 1 d . . . . .
H89 H 0.3002 0.9228 0.9214 0.022 Uiso 1 1 calc R . . . .
C90 C 0.3353(2) 0.90703(19) 0.81889(18) 0.0149(6) Uani 1 1 d . . . . .
Cl1 Cl 1.02966(9) 0.23933(7) 0.81978(7) 0.0486(3) Uani 1 1 d . . . . .
Cl2 Cl 0.94902(8) 0.38818(8) 0.88032(6) 0.0447(3) Uani 1 1 d . . . . .
Cl3 Cl 0.93716(9) 0.30165(7) 0.72192(6) 0.0477(3) Uani 1 1 d . . . . .
C45 C 1.0020(3) 0.3288(2) 0.8069(2) 0.0253(8) Uani 1 1 d . . . . .
H45 H 1.0568 0.3644 0.8066 0.030 Uiso 1 1 calc R . . . .
Cl4 Cl 0.62514(9) 0.43948(8) 0.96047(6) 0.0485(3) Uani 1 1 d . . . . .
Cl5 Cl 0.73417(9) 0.36700(10) 0.84950(9) 0.0592(4) Uani 1 1 d . . . . .
Cl6 Cl 0.57490(10) 0.26924(8) 0.85490(9) 0.0624(4) Uani 1 1 d . . . . .
C46 C 0.6268(3) 0.3700(2) 0.8689(2) 0.0295(8) Uani 1 1 d . . . . .
H46 H 0.5949 0.3914 0.8349 0.035 Uiso 1 1 calc R . . . .
Cl7 Cl 0.67058(13) 1.22730(11) 0.64025(15) 0.1027(7) Uani 1 1 d . . . . .
Cl8 Cl 0.61444(19) 1.06225(13) 0.52874(8) 0.1188(10) Uani 1 1 d . . . . .
Cl9 Cl 0.50359(11) 1.13953(11) 0.63497(11) 0.0822(5) Uani 1 1 d . . . . .
C92 C 0.6111(3) 1.1290(3) 0.6197(2) 0.0403(11) Uani 1 1 d . . . . .
H92 H 0.6365 1.1034 0.6534 0.048 Uiso 1 1 calc R . . . .
Cl10 Cl 0.25095(12) 1.19603(8) 0.75267(8) 0.0715(5) Uani 1 1 d . . . . .
Cl11 Cl 0.27786(11) 1.08056(12) 0.60873(9) 0.0755(5) Uani 1 1 d . . . . .
Cl12 Cl 0.14550(8) 1.18900(7) 0.62223(7) 0.0462(3) Uani 1 1 d . . . . .
C91 C 0.2020(3) 1.1313(2) 0.6636(2) 0.0320(9) Uani 1 1 d . . . . .
H91 H 0.1587 1.0868 0.6681 0.038 Uiso 1 1 calc R . . . .
H1 H 0.858(2) 0.781(2) 0.810(2) 0.015(9) Uiso 1 1 d . . . . .
H2 H 0.354(3) 0.798(3) 0.808(2) 0.030(12) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Rh1 Rh2 87.06(6) . . ?
O1 Rh1 N1 95.84(9) . . ?
O3 Rh1 Rh2 87.39(6) . . ?
O3 Rh1 O1 90.72(9) . . ?
O3 Rh1 O5 90.69(9) . . ?
O3 Rh1 O7 177.10(9) . . ?
O3 Rh1 N1 90.99(9) . . ?
O5 Rh1 Rh2 89.59(6) . . ?
O5 Rh1 O1 176.30(9) . . ?
O5 Rh1 N1 87.55(9) . . ?
O7 Rh1 Rh2 89.72(6) . . ?
O7 Rh1 O1 88.91(9) . . ?
O7 Rh1 O5 89.51(9) . . ?
O7 Rh1 N1 91.91(9) . . ?
N1 Rh1 Rh2 176.70(7) . . ?
Rh1 Rh2 C80 171.15(8) . . ?
O2 Rh2 Rh1 89.21(6) . . ?
O2 Rh2 O4 89.73(9) . . ?
O2 Rh2 C80 82.63(10) . . ?
O4 Rh2 Rh1 88.87(6) . . ?
O4 Rh2 C80 87.67(9) . . ?
O6 Rh2 Rh1 86.67(6) . . ?
O6 Rh2 O2 175.88(9) . . ?
O6 Rh2 O4 90.19(9) . . ?
O6 Rh2 O8 92.02(9) . . ?
O6 Rh2 C80 101.48(10) . . ?
O8 Rh2 Rh1 86.78(6) . . ?
O8 Rh2 O2 87.75(9) . . ?
O8 Rh2 O4 175.00(9) . . ?
O8 Rh2 C80 96.28(9) . . ?
O9 Rh3 Rh4 89.73(6) . . ?
O9 Rh3 N2 92.67(9) . . ?
O11 Rh3 Rh4 89.77(6) . . ?
O11 Rh3 O9 89.24(9) . . ?
O11 Rh3 O15 176.16(9) . . ?
O11 Rh3 N2 88.82(9) . . ?
O13 Rh3 Rh4 87.17(6) . . ?
O13 Rh3 O9 176.49(8) . . ?
O13 Rh3 O11 89.10(9) . . ?
O13 Rh3 O15 91.77(8) . . ?
O13 Rh3 N2 90.38(9) . . ?
O15 Rh3 Rh4 86.53(6) . . ?
O15 Rh3 O9 89.69(8) . . ?
O15 Rh3 N2 94.92(9) . . ?
N2 Rh3 Rh4 177.20(7) . . ?
Rh3 Rh4 C34 172.39(7) . 1_455 ?
O10 Rh4 Rh3 86.53(6) . . ?
O10 Rh4 O14 175.44(9) . . ?
O10 Rh4 O16 88.70(9) . . ?
O10 Rh4 C34 94.47(9) . 1_455 ?
O12 Rh4 Rh3 86.35(6) . . ?
O12 Rh4 O10 92.39(9) . . ?
O12 Rh4 O14 88.11(8) . . ?
O12 Rh4 O16 175.71(9) . . ?
O12 Rh4 C34 101.13(9) . 1_455 ?
O14 Rh4 Rh3 88.97(6) . . ?
O14 Rh4 O16 90.48(9) . . ?
O14 Rh4 C34 89.89(9) . 1_455 ?
O16 Rh4 Rh3 89.57(6) . . ?
O16 Rh4 C34 82.91(9) . 1_455 ?
C1 O1 Rh1 120.4(2) . . ?
C1 O2 Rh2 117.8(2) . . ?
C16 O3 Rh1 120.53(19) . . ?
C16 O4 Rh2 117.89(19) . . ?
C17 O5 Rh1 117.5(2) . . ?
C17 O6 Rh2 120.54(19) . . ?
C32 O7 Rh1 117.43(19) . . ?
C32 O8 Rh2 120.00(19) . . ?
C47 O9 Rh3 117.45(19) . . ?
C47 O10 Rh4 120.78(19) . . ?
C62 O11 Rh3 117.4(2) . . ?
C62 O12 Rh4 120.70(19) . . ?
C63 O13 Rh3 120.49(19) . . ?
C63 O14 Rh4 117.72(19) . . ?
C78 O15 Rh3 121.34(19) . . ?
C78 O16 Rh4 117.5(2) . . ?
Rh1 N1 H1 107(3) . . ?
C33 N1 Rh1 106.42(19) . . ?
C33 N1 C44 106.2(3) . . ?
C33 N1 H1 112(3) . . ?
C44 N1 Rh1 107.3(2) . . ?
C44 N1 H1 117(3) . . ?
Rh3 N2 H2 107(3) . . ?
C79 N2 Rh3 107.79(19) . . ?
C79 N2 C90 105.3(3) . . ?
C79 N2 H2 117(3) . . ?
C90 N2 Rh3 107.25(19) . . ?
C90 N2 H2 112(3) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 O1 125.5(3) . . ?
O2 C1 C2 118.4(3) . . ?
C1 C2 C3 107.2(3) . . ?
C1 C2 C4 110.9(3) . . ?
C1 C2 C5 109.3(3) . . ?
C3 C2 C5 108.1(3) . . ?
C4 C2 C3 110.3(3) . . ?
C4 C2 C5 110.9(3) . . ?
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 H5A 108.7 . . ?
C2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C2 114.0(3) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C7 C6 C5 121.8(3) . . ?
C11 C6 C5 119.5(3) . . ?
C11 C6 C7 118.7(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 C12 121.8(3) . . ?
C11 C10 C12 119.9(3) . . ?
C6 C11 C10 121.9(3) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C12 H12A 108.9 . . ?
C10 C12 H12B 108.9 . . ?
C10 C12 C13 113.2(3) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 108.3(3) . . ?
C15 C13 C12 110.3(3) . . ?
C15 C13 C14 110.9(3) . . ?
C15 C13 C16 111.5(3) . . ?
C16 C13 C12 109.5(3) . . ?
C16 C13 C14 106.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C13 115.5(3) . . ?
O4 C16 O3 125.3(3) . . ?
O4 C16 C13 119.2(3) . . ?
O5 C17 C18 118.3(3) . . ?
O6 C17 O5 125.7(3) . . ?
O6 C17 C18 116.1(3) . . ?
C17 C18 C20 107.3(3) . . ?
C17 C18 C21 108.9(3) . . ?
C19 C18 C17 111.4(3) . . ?
C19 C18 C20 110.0(3) . . ?
C19 C18 C21 110.9(3) . . ?
C20 C18 C21 108.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 108.5 . . ?
C18 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C18 115.0(3) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 C27 118.2(3) . . ?
C27 C22 C21 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C28 121.9(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C28 120.0(3) . . ?
C22 C27 C26 122.3(3) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C26 C28 H28A 108.8 . . ?
C26 C28 H28B 108.8 . . ?
C26 C28 C29 114.0(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C30 C29 C28 111.2(3) . . ?
C30 C29 C31 110.4(3) . . ?
C30 C29 C32 110.3(3) . . ?
C31 C29 C28 108.5(3) . . ?
C32 C29 C28 109.4(3) . . ?
C32 C29 C31 106.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C32 C29 117.4(3) . . ?
O8 C32 O7 126.0(3) . . ?
O8 C32 C29 116.5(3) . . ?
C34 C33 N1 127.0(3) . . ?
C38 C33 N1 109.9(3) . . ?
C38 C33 C34 123.1(3) . . ?
Rh4 C34 H34 85.6 1_655 . ?
C33 C34 Rh4 98.6(2) . 1_655 ?
C33 C34 H34 121.8 . . ?
C33 C34 C35 116.4(3) . . ?
C35 C34 Rh4 86.05(19) . 1_655 ?
C35 C34 H34 121.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
C33 C38 C39 106.9(3) . . ?
C37 C38 C33 119.4(3) . . ?
C37 C38 C39 133.5(3) . . ?
C40 C39 C38 133.8(3) . . ?
C40 C39 C44 119.6(3) . . ?
C44 C39 C38 106.6(3) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(3) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 121.2 . . ?
C42 C43 C44 117.5(3) . . ?
C44 C43 H43 121.2 . . ?
C39 C44 N1 109.6(3) . . ?
C43 C44 N1 128.2(3) . . ?
C43 C44 C39 122.1(3) . . ?
O9 C47 O10 125.4(3) . . ?
O9 C47 C48 118.6(3) . . ?
O10 C47 C48 115.9(3) . . ?
C47 C48 C49 106.9(3) . . ?
C47 C48 C51 109.0(2) . . ?
C49 C48 C51 108.8(3) . . ?
C50 C48 C47 111.5(3) . . ?
C50 C48 C49 109.8(3) . . ?
C50 C48 C51 110.7(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 108.8 . . ?
C48 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C48 113.6(3) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 C57 118.2(3) . . ?
C57 C52 C51 120.0(3) . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 118.4(3) . . ?
C55 C56 C58 121.5(3) . . ?
C57 C56 C58 120.1(3) . . ?
C52 C57 H57 119.0 . . ?
C56 C57 C52 121.9(3) . . ?
C56 C57 H57 119.0 . . ?
C56 C58 H58A 108.7 . . ?
C56 C58 H58B 108.7 . . ?
C56 C58 C59 114.3(3) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C60 C59 C58 111.0(3) . . ?
C60 C59 C61 110.3(3) . . ?
C60 C59 C62 111.5(3) . . ?
C61 C59 C58 108.9(3) . . ?
C62 C59 C58 108.7(2) . . ?
C62 C59 C61 106.3(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 C62 O12 125.5(3) . . ?
O11 C62 C59 118.8(3) . . ?
O12 C62 C59 115.7(3) . . ?
O13 C63 C64 115.3(3) . . ?
O14 C63 O13 125.5(3) . . ?
O14 C63 C64 119.2(3) . . ?
C63 C64 C65 107.4(3) . . ?
C63 C64 C67 108.8(2) . . ?
C65 C64 C67 108.4(3) . . ?
C66 C64 C63 111.2(3) . . ?
C66 C64 C65 109.9(3) . . ?
C66 C64 C67 111.0(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 108.8 . . ?
C64 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 C64 113.6(3) . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C69 C68 C67 121.3(3) . . ?
C69 C68 C73 118.5(3) . . ?
C73 C68 C67 120.2(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.8(3) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(3) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C74 121.6(3) . . ?
C73 C72 C71 118.4(3) . . ?
C73 C72 C74 119.9(3) . . ?
C68 C73 H73 119.1 . . ?
C72 C73 C68 121.8(3) . . ?
C72 C73 H73 119.1 . . ?
C72 C74 H74A 108.5 . . ?
C72 C74 H74B 108.5 . . ?
C72 C74 C75 114.9(3) . . ?
H74A C74 H74B 107.5 . . ?
C75 C74 H74A 108.5 . . ?
C75 C74 H74B 108.5 . . ?
C74 C75 C76 108.6(3) . . ?
C77 C75 C74 111.5(3) . . ?
C77 C75 C76 109.6(3) . . ?
C77 C75 C78 111.6(3) . . ?
C78 C75 C74 108.8(3) . . ?
C78 C75 C76 106.6(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O15 C78 O16 125.1(3) . . ?
O15 C78 C75 116.0(3) . . ?
O16 C78 C75 119.0(3) . . ?
C80 C79 N2 126.8(3) . . ?
C84 C79 N2 110.3(3) . . ?
C84 C79 C80 122.9(3) . . ?
Rh2 C80 H80 87.1 . . ?
C79 C80 Rh2 98.4(2) . . ?
C79 C80 H80 121.9 . . ?
C79 C80 C81 116.1(3) . . ?
C81 C80 Rh2 84.68(19) . . ?
C81 C80 H80 121.9 . . ?
C80 C81 H81 118.9 . . ?
C82 C81 C80 122.2(3) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.4(3) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.6 . . ?
C82 C83 C84 118.7(3) . . ?
C84 C83 H83 120.6 . . ?
C79 C84 C83 119.6(3) . . ?
C79 C84 C85 106.8(3) . . ?
C83 C84 C85 133.5(3) . . ?
C86 C85 C84 133.1(3) . . ?
C90 C85 C84 107.2(3) . . ?
C90 C85 C86 119.7(3) . . ?
C85 C86 H86 120.9 . . ?
C87 C86 C85 118.2(3) . . ?
C87 C86 H86 120.9 . . ?
C86 C87 H87 119.4 . . ?
C86 C87 C88 121.2(3) . . ?
C88 C87 H87 119.4 . . ?
C87 C88 H88 119.3 . . ?
C89 C88 C87 121.5(3) . . ?
C89 C88 H88 119.3 . . ?
C88 C89 H89 121.6 . . ?
C88 C89 C90 116.8(3) . . ?
C90 C89 H89 121.6 . . ?
C85 C90 N2 109.8(3) . . ?
C85 C90 C89 122.7(3) . . ?
C89 C90 N2 127.4(3) . . ?
Cl1 C45 Cl2 110.4(2) . . ?
Cl1 C45 Cl3 111.2(2) . . ?
Cl1 C45 H45 108.1 . . ?
Cl2 C45 H45 108.1 . . ?
Cl3 C45 Cl2 110.7(2) . . ?
Cl3 C45 H45 108.1 . . ?
Cl4 C46 H46 108.6 . . ?
Cl5 C46 Cl4 109.8(2) . . ?
Cl5 C46 H46 108.6 . . ?
Cl6 C46 Cl4 110.4(2) . . ?
Cl6 C46 Cl5 110.8(2) . . ?
Cl6 C46 H46 108.6 . . ?
Cl7 C92 Cl8 111.5(3) . . ?
Cl7 C92 Cl9 109.8(2) . . ?
Cl7 C92 H92 108.5 . . ?
Cl8 C92 Cl9 109.9(3) . . ?
Cl8 C92 H92 108.5 . . ?
Cl9 C92 H92 108.5 . . ?
Cl10 C91 Cl11 111.5(2) . . ?
Cl10 C91 Cl12 110.8(2) . . ?
Cl10 C91 H91 107.7 . . ?
Cl11 C91 Cl12 111.3(2) . . ?
Cl11 C91 H91 107.7 . . ?
Cl12 C91 H91 107.7 . . ?
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 2.3835(3) . ?
Rh1 O1 2.034(2) . ?
Rh1 O3 2.025(2) . ?
Rh1 O5 2.034(2) . ?
Rh1 O7 2.029(2) . ?
Rh1 N1 2.341(3) . ?
Rh2 O2 2.042(2) . ?
Rh2 O4 2.048(2) . ?
Rh2 O6 2.038(2) . ?
Rh2 O8 2.042(2) . ?
Rh2 C80 2.566(3) . ?
Rh3 Rh4 2.3838(3) . ?
Rh3 O9 2.040(2) . ?
Rh3 O11 2.030(2) . ?
Rh3 O13 2.029(2) . ?
Rh3 O15 2.037(2) . ?
Rh3 N2 2.338(3) . ?
Rh4 O10 2.039(2) . ?
Rh4 O12 2.034(2) . ?
Rh4 O14 2.048(2) . ?
Rh4 O16 2.049(2) . ?
Rh4 C34 2.598(3) 1_455 ?
O1 C1 1.266(4) . ?
O2 C1 1.266(4) . ?
O3 C16 1.268(4) . ?
O4 C16 1.266(4) . ?
O5 C17 1.270(4) . ?
O6 C17 1.260(4) . ?
O7 C32 1.270(4) . ?
O8 C32 1.266(4) . ?
O9 C47 1.264(4) . ?
O10 C47 1.268(4) . ?
O11 C62 1.262(4) . ?
O12 C62 1.268(4) . ?
O13 C63 1.268(4) . ?
O14 C63 1.262(4) . ?
O15 C78 1.264(4) . ?
O16 C78 1.267(4) . ?
N1 C33 1.413(4) . ?
N1 C44 1.419(4) . ?
N1 H1 0.83(4) . ?
N2 C79 1.423(4) . ?
N2 C90 1.432(4) . ?
N2 H2 0.78(4) . ?
C1 C2 1.531(4) . ?
C2 C3 1.534(5) . ?
C2 C4 1.532(5) . ?
C2 C5 1.553(4) . ?
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 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(5) . ?
C6 C7 1.395(5) . ?
C6 C11 1.394(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.397(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.395(5) . ?
C10 C12 1.510(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.555(4) . ?
C13 C14 1.538(4) . ?
C13 C15 1.528(4) . ?
C13 C16 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.534(4) . ?
C18 C19 1.525(5) . ?
C18 C20 1.538(5) . ?
C18 C21 1.558(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(5) . ?
C22 C23 1.394(5) . ?
C22 C27 1.394(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(5) . ?
C26 C27 1.397(5) . ?
C26 C28 1.507(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.550(5) . ?
C29 C30 1.529(5) . ?
C29 C31 1.537(5) . ?
C29 C32 1.535(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C34 1.395(4) . ?
C33 C38 1.394(4) . ?
C34 Rh4 2.598(3) 1_655 ?
C34 H34 0.9500 . ?
C34 C35 1.398(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 C39 1.459(4) . ?
C39 C40 1.394(5) . ?
C39 C44 1.400(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(5) . ?
C47 C48 1.531(4) . ?
C48 C49 1.543(4) . ?
C48 C50 1.529(4) . ?
C48 C51 1.556(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.516(5) . ?
C52 C53 1.391(5) . ?
C52 C57 1.401(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(5) . ?
C56 C57 1.397(5) . ?
C56 C58 1.512(4) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.554(4) . ?
C59 C60 1.524(4) . ?
C59 C61 1.542(4) . ?
C59 C62 1.532(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 C64 1.531(4) . ?
C64 C65 1.536(5) . ?
C64 C66 1.530(4) . ?
C64 C67 1.558(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.505(5) . ?
C68 C69 1.392(5) . ?
C68 C73 1.403(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.391(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(5) . ?
C72 C73 1.395(5) . ?
C72 C74 1.516(5) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.546(4) . ?
C75 C76 1.546(5) . ?
C75 C77 1.528(5) . ?
C75 C78 1.528(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 C80 1.394(4) . ?
C79 C84 1.392(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.395(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.395(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.397(5) . ?
C84 C85 1.454(4) . ?
C85 C86 1.400(4) . ?
C85 C90 1.392(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.400(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.382(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(5) . ?
Cl1 C45 1.747(4) . ?
Cl2 C45 1.760(4) . ?
Cl3 C45 1.755(4) . ?
C45 H45 1.0000 . ?
Cl4 C46 1.759(4) . ?
Cl5 C46 1.751(4) . ?
Cl6 C46 1.751(4) . ?
C46 H46 1.0000 . ?
Cl7 C92 1.732(5) . ?
Cl8 C92 1.742(5) . ?
Cl9 C92 1.746(5) . ?
C92 H92 1.0000 . ?
Cl10 C91 1.748(4) . ?
Cl11 C91 1.750(4) . ?
Cl12 C91 1.762(4) . ?
C91 H91 1.0000 . ?
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
Rh1 O1 C1 O2 -0.9(4) . . . . ?
Rh1 O1 C1 C2 -179.13(19) . . . . ?
Rh1 O3 C16 O4 3.2(4) . . . . ?
Rh1 O3 C16 C13 -178.78(19) . . . . ?
Rh1 O5 C17 O6 -1.7(4) . . . . ?
Rh1 O5 C17 C18 179.93(19) . . . . ?
Rh1 O7 C32 O8 -2.5(4) . . . . ?
Rh1 O7 C32 C29 177.5(2) . . . . ?
Rh1 N1 C33 C34 73.2(3) . . . . ?
Rh1 N1 C33 C38 -105.6(2) . . . . ?
Rh1 N1 C44 C39 104.6(2) . . . . ?
Rh1 N1 C44 C43 -73.2(4) . . . . ?
Rh2 O2 C1 O1 0.7(4) . . . . ?
Rh2 O2 C1 C2 178.9(2) . . . . ?
Rh2 O4 C16 O3 -2.0(4) . . . . ?
Rh2 O4 C16 C13 -179.9(2) . . . . ?
Rh2 O6 C17 O5 3.5(4) . . . . ?
Rh2 O6 C17 C18 -178.10(19) . . . . ?
Rh2 O8 C32 O7 1.0(4) . . . . ?
Rh2 O8 C32 C29 -179.0(2) . . . . ?
Rh2 C80 C81 C82 -99.6(3) . . . . ?
Rh3 O9 C47 O10 -2.9(4) . . . . ?
Rh3 O9 C47 C48 178.36(19) . . . . ?
Rh3 O11 C62 O12 -2.3(4) . . . . ?
Rh3 O11 C62 C59 177.1(2) . . . . ?
Rh3 O13 C63 O14 -0.9(4) . . . . ?
Rh3 O13 C63 C64 -179.73(19) . . . . ?
Rh3 O15 C78 O16 1.1(4) . . . . ?
Rh3 O15 C78 C75 -179.07(19) . . . . ?
Rh3 N2 C79 C80 -72.4(3) . . . . ?
Rh3 N2 C79 C84 106.0(2) . . . . ?
Rh3 N2 C90 C85 -106.4(2) . . . . ?
Rh3 N2 C90 C89 70.2(4) . . . . ?
Rh4 O10 C47 O9 2.9(4) . . . . ?
Rh4 O10 C47 C48 -178.34(18) . . . . ?
Rh4 O12 C62 O11 -1.9(4) . . . . ?
Rh4 O12 C62 C59 178.66(19) . . . . ?
Rh4 O14 C63 O13 -2.2(4) . . . . ?
Rh4 O14 C63 C64 176.7(2) . . . . ?
Rh4 O16 C78 O15 -2.4(4) . . . . ?
Rh4 O16 C78 C75 177.9(2) . . . . ?
Rh4 C34 C35 C36 99.4(3) 1_655 . . . ?
O1 C1 C2 C3 66.8(3) . . . . ?
O1 C1 C2 C4 -172.8(3) . . . . ?
O1 C1 C2 C5 -50.1(4) . . . . ?
O2 C1 C2 C3 -111.6(3) . . . . ?
O2 C1 C2 C4 8.9(4) . . . . ?
O2 C1 C2 C5 131.5(3) . . . . ?
O5 C17 C18 C19 -4.6(4) . . . . ?
O5 C17 C18 C20 115.9(3) . . . . ?
O5 C17 C18 C21 -127.3(3) . . . . ?
O6 C17 C18 C19 176.8(3) . . . . ?
O6 C17 C18 C20 -62.6(4) . . . . ?
O6 C17 C18 C21 54.2(4) . . . . ?
O9 C47 C48 C49 108.2(3) . . . . ?
O9 C47 C48 C50 -11.8(4) . . . . ?
O9 C47 C48 C51 -134.3(3) . . . . ?
O10 C47 C48 C49 -70.6(3) . . . . ?
O10 C47 C48 C50 169.4(3) . . . . ?
O10 C47 C48 C51 46.9(4) . . . . ?
O13 C63 C64 C65 65.1(3) . . . . ?
O13 C63 C64 C66 -174.6(3) . . . . ?
O13 C63 C64 C67 -52.1(4) . . . . ?
O14 C63 C64 C65 -113.9(3) . . . . ?
O14 C63 C64 C66 6.4(4) . . . . ?
O14 C63 C64 C67 128.9(3) . . . . ?
N1 C33 C34 Rh4 90.8(3) . . . 1_655 ?
N1 C33 C34 C35 -179.4(3) . . . . ?
N1 C33 C38 C37 177.5(3) . . . . ?
N1 C33 C38 C39 -5.0(3) . . . . ?
N2 C79 C80 Rh2 -92.7(3) . . . . ?
N2 C79 C80 C81 179.1(3) . . . . ?
N2 C79 C84 C83 -176.8(3) . . . . ?
N2 C79 C84 C85 5.1(3) . . . . ?
C1 C2 C5 C6 -58.9(4) . . . . ?
C2 C5 C6 C7 -92.7(4) . . . . ?
C2 C5 C6 C11 86.8(4) . . . . ?
C3 C2 C5 C6 -175.3(3) . . . . ?
C4 C2 C5 C6 63.7(4) . . . . ?
C5 C6 C7 C8 179.4(3) . . . . ?
C5 C6 C11 C10 -176.1(3) . . . . ?
C6 C7 C8 C9 -2.1(5) . . . . ?
C7 C6 C11 C10 3.4(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C12 -175.4(3) . . . . ?
C9 C10 C11 C6 -4.4(5) . . . . ?
C9 C10 C12 C13 91.1(4) . . . . ?
C10 C12 C13 C14 177.0(3) . . . . ?
C10 C12 C13 C15 -61.4(3) . . . . ?
C10 C12 C13 C16 61.7(3) . . . . ?
C11 C6 C7 C8 -0.1(5) . . . . ?
C11 C10 C12 C13 -86.4(4) . . . . ?
C12 C10 C11 C6 173.2(3) . . . . ?
C12 C13 C16 O3 49.1(4) . . . . ?
C12 C13 C16 O4 -132.7(3) . . . . ?
C14 C13 C16 O3 -67.6(3) . . . . ?
C14 C13 C16 O4 110.5(3) . . . . ?
C15 C13 C16 O3 171.5(3) . . . . ?
C15 C13 C16 O4 -10.4(4) . . . . ?
C17 C18 C21 C22 58.7(4) . . . . ?
C18 C21 C22 C23 95.2(4) . . . . ?
C18 C21 C22 C27 -85.7(4) . . . . ?
C19 C18 C21 C22 -64.3(4) . . . . ?
C20 C18 C21 C22 175.0(3) . . . . ?
C21 C22 C23 C24 -179.6(3) . . . . ?
C21 C22 C27 C26 177.3(3) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C22 C27 C26 -3.5(5) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C24 C25 C26 C28 178.1(3) . . . . ?
C25 C26 C27 C22 3.5(5) . . . . ?
C25 C26 C28 C29 -95.7(4) . . . . ?
C26 C28 C29 C30 63.5(4) . . . . ?
C26 C28 C29 C31 -174.9(3) . . . . ?
C26 C28 C29 C32 -58.6(4) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
C27 C26 C28 C29 83.6(4) . . . . ?
C28 C26 C27 C22 -175.8(3) . . . . ?
C28 C29 C32 O7 128.0(3) . . . . ?
C28 C29 C32 O8 -52.0(4) . . . . ?
C30 C29 C32 O7 5.4(4) . . . . ?
C30 C29 C32 O8 -174.6(3) . . . . ?
C31 C29 C32 O7 -114.7(3) . . . . ?
C31 C29 C32 O8 65.3(4) . . . . ?
C33 N1 C44 C39 -8.9(3) . . . . ?
C33 N1 C44 C43 173.3(3) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C33 C38 C39 C40 -178.0(4) . . . . ?
C33 C38 C39 C44 -0.6(3) . . . . ?
C34 C33 C38 C37 -1.3(5) . . . . ?
C34 C33 C38 C39 176.2(3) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 -1.4(5) . . . . ?
C36 C37 C38 C33 2.4(5) . . . . ?
C36 C37 C38 C39 -174.4(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
C37 C38 C39 C44 176.5(3) . . . . ?
C38 C33 C34 Rh4 -90.6(3) . . . 1_655 ?
C38 C33 C34 C35 -0.7(5) . . . . ?
C38 C39 C40 C41 175.1(3) . . . . ?
C38 C39 C44 N1 5.9(3) . . . . ?
C38 C39 C44 C43 -176.1(3) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C39 C44 N1 -176.3(3) . . . . ?
C40 C39 C44 C43 1.7(5) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C42 C43 C44 N1 177.6(3) . . . . ?
C42 C43 C44 C39 0.0(5) . . . . ?
C44 N1 C33 C34 -172.7(3) . . . . ?
C44 N1 C33 C38 8.5(3) . . . . ?
C44 C39 C40 C41 -2.0(5) . . . . ?
C47 C48 C51 C52 62.1(3) . . . . ?
C48 C51 C52 C53 95.6(4) . . . . ?
C48 C51 C52 C57 -83.8(4) . . . . ?
C49 C48 C51 C52 178.3(3) . . . . ?
C50 C48 C51 C52 -61.0(3) . . . . ?
C51 C52 C53 C54 -178.0(3) . . . . ?
C51 C52 C57 C56 176.4(3) . . . . ?
C52 C53 C54 C55 0.7(5) . . . . ?
C53 C52 C57 C56 -3.0(5) . . . . ?
C53 C54 C55 C56 -1.2(5) . . . . ?
C54 C55 C56 C57 -0.3(5) . . . . ?
C54 C55 C56 C58 179.2(3) . . . . ?
C55 C56 C57 C52 2.5(5) . . . . ?
C55 C56 C58 C59 -96.4(4) . . . . ?
C56 C58 C59 C60 63.3(3) . . . . ?
C56 C58 C59 C61 -175.1(3) . . . . ?
C56 C58 C59 C62 -59.7(3) . . . . ?
C57 C52 C53 C54 1.4(5) . . . . ?
C57 C56 C58 C59 83.2(4) . . . . ?
C58 C56 C57 C52 -177.1(3) . . . . ?
C58 C59 C62 O11 129.4(3) . . . . ?
C58 C59 C62 O12 -51.1(3) . . . . ?
C60 C59 C62 O11 6.7(4) . . . . ?
C60 C59 C62 O12 -173.9(3) . . . . ?
C61 C59 C62 O11 -113.6(3) . . . . ?
C61 C59 C62 O12 65.9(3) . . . . ?
C63 C64 C67 C68 -58.7(4) . . . . ?
C64 C67 C68 C69 -93.3(4) . . . . ?
C64 C67 C68 C73 85.4(4) . . . . ?
C65 C64 C67 C68 -175.2(3) . . . . ?
C66 C64 C67 C68 64.0(4) . . . . ?
C67 C68 C69 C70 176.6(3) . . . . ?
C67 C68 C73 C72 -174.3(3) . . . . ?
C68 C69 C70 C71 -1.3(5) . . . . ?
C69 C68 C73 C72 4.5(5) . . . . ?
C69 C70 C71 C72 2.4(5) . . . . ?
C70 C71 C72 C73 -0.1(5) . . . . ?
C70 C71 C72 C74 -179.8(3) . . . . ?
C71 C72 C73 C68 -3.4(5) . . . . ?
C71 C72 C74 C75 92.1(4) . . . . ?
C72 C74 C75 C76 174.9(3) . . . . ?
C72 C74 C75 C77 -64.3(4) . . . . ?
C72 C74 C75 C78 59.2(4) . . . . ?
C73 C68 C69 C70 -2.1(5) . . . . ?
C73 C72 C74 C75 -87.6(4) . . . . ?
C74 C72 C73 C68 176.4(3) . . . . ?
C74 C75 C78 O15 49.0(4) . . . . ?
C74 C75 C78 O16 -131.2(3) . . . . ?
C76 C75 C78 O15 -67.9(3) . . . . ?
C76 C75 C78 O16 111.8(3) . . . . ?
C77 C75 C78 O15 172.4(3) . . . . ?
C77 C75 C78 O16 -7.8(4) . . . . ?
C79 N2 C90 C85 8.2(3) . . . . ?
C79 N2 C90 C89 -175.2(3) . . . . ?
C79 C80 C81 C82 -2.9(5) . . . . ?
C79 C84 C85 C86 178.1(3) . . . . ?
C79 C84 C85 C90 0.1(3) . . . . ?
C80 C79 C84 C83 1.7(5) . . . . ?
C80 C79 C84 C85 -176.3(3) . . . . ?
C80 C81 C82 C83 2.5(5) . . . . ?
C81 C82 C83 C84 0.1(5) . . . . ?
C82 C83 C84 C79 -2.2(5) . . . . ?
C82 C83 C84 C85 175.2(3) . . . . ?
C83 C84 C85 C86 0.4(6) . . . . ?
C83 C84 C85 C90 -177.5(3) . . . . ?
C84 C79 C80 Rh2 89.0(3) . . . . ?
C84 C79 C80 C81 0.8(5) . . . . ?
C84 C85 C86 C87 -176.8(3) . . . . ?
C84 C85 C90 N2 -5.3(3) . . . . ?
C84 C85 C90 C89 178.0(3) . . . . ?
C85 C86 C87 C88 -0.5(5) . . . . ?
C86 C85 C90 N2 176.4(3) . . . . ?
C86 C85 C90 C89 -0.3(5) . . . . ?
C86 C87 C88 C89 -0.8(5) . . . . ?
C87 C88 C89 C90 1.4(5) . . . . ?
C88 C89 C90 N2 -177.0(3) . . . . ?
C88 C89 C90 C85 -0.9(5) . . . . ?
C90 N2 C79 C80 173.3(3) . . . . ?
C90 N2 C79 C84 -8.2(3) . . . . ?
C90 C85 C86 C87 1.0(5) . . . . ?
