#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:41:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045376.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_7045376
loop_
_publ_author_name
'Shan, Wei-Long'
'Gao, Wen-Xi'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Light-initiated reversible conversion of macrocyclic endoperoxides
 derived from half-sandwich rhodium-based metallarectangles.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2769
_journal_page_last               2777
_journal_paper_doi               10.1039/c7dt03962j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C118 H132 F12 N4 O28 Rh4 S4'
_chemical_formula_weight         2822.15
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2667(5)
_cell_length_b                   13.9397(4)
_cell_length_c                   24.7859(6)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      3.63
_cell_volume                     6199.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.968
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37173
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.322
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.982
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10929
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²+35.0816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8650
_reflns_number_total             10929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03962j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7045371--7045376.cif.'
_cod_database_code               7045376
_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. 
;
_shelx_estimated_absorpt_t_min   0.190
_shelx_estimated_absorpt_t_max   0.693
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 0.09832(2) 0.66103(3) 0.37825(2) 0.04140(15) Uani 1 1 d . . . . .
Rh2 Rh -0.29699(2) 0.91339(3) 0.34955(2) 0.03887(14) Uani 1 1 d . . . . .
N2 N 0.2496(3) 1.0549(4) -0.28003(19) 0.0429(11) Uani 1 1 d . . . . .
O1 O -0.0170(2) 0.6364(3) 0.34876(17) 0.0441(9) Uani 1 1 d . . . . .
O2 O 0.0465(2) 0.7813(3) 0.40695(17) 0.0457(9) Uani 1 1 d . . . . .
O3 O -0.1871(2) 0.9253(3) 0.39508(16) 0.0434(9) Uani 1 1 d . . . . .
O4 O -0.2516(2) 0.7749(3) 0.34305(16) 0.0411(9) Uani 1 1 d . . . . .
O5 O 0.4082(4) 0.1579(4) 0.8763(2) 0.0803(17) Uani 1 1 d . . . . .
O6 O 0.3226(4) 0.2887(5) 0.8802(3) 0.0933(19) Uani 1 1 d . . . . .
O7 O 0.3928(4) 0.2824(5) 0.8080(2) 0.0882(18) Uani 1 1 d . . . . .
S1 S 0.38787(11) 0.25470(15) 0.86327(8) 0.0648(5) Uani 1 1 d . . . . .
F1 F 0.4663(5) 0.3020(6) 0.9584(3) 0.151(3) Uani 1 1 d . . . . .
F2 F 0.4512(4) 0.4133(4) 0.8994(4) 0.130(3) Uani 1 1 d . . . . .
F3 F 0.5267(3) 0.3017(5) 0.8920(4) 0.136(3) Uani 1 1 d . . . . .
C1 C -0.0607(3) 0.7003(4) 0.3600(2) 0.0390(12) Uani 1 1 d . . . . .
C2 C -0.0248(3) 0.7836(4) 0.3928(2) 0.0393(12) Uani 1 1 d . . . . .
C3 C -0.0669(3) 0.8593(4) 0.4056(2) 0.0433(13) Uani 1 1 d . . . . .
H3 H -0.0437 0.9118 0.4266 0.052 Uiso 1 1 calc R U . . .
C4 C -0.1440(3) 0.8583(4) 0.3875(2) 0.0397(12) Uani 1 1 d . . . . .
C5 C -0.1806(3) 0.7700(4) 0.3564(2) 0.0385(12) Uani 1 1 d . . . . .
C6 C -0.1378(3) 0.6954(4) 0.3441(2) 0.0409(12) Uani 1 1 d . . . . .
H6 H -0.1605 0.6409 0.3250 0.049 Uiso 1 1 calc R U . . .
N1 N 0.1006(6) 0.7465(8) 0.3090(4) 0.045(2) Uani 0.723(14) 1 d . U P A 1
C7 C 0.0738(6) 0.7126(9) 0.2585(4) 0.050(2) Uani 0.723(14) 1 d . U P A 1
H7 H 0.0488 0.6525 0.2554 0.060 Uiso 0.723(14) 1 calc R U P A 1
C8 C 0.0806(6) 0.7603(10) 0.2109(4) 0.056(3) Uani 0.723(14) 1 d . U P A 1
H8 H 0.0609 0.7328 0.1761 0.067 Uiso 0.723(14) 1 calc R U P A 1
C9 C 0.1162(6) 0.8486(10) 0.2139(4) 0.049(3) Uani 0.723(14) 1 d . U P A 1
C10 C 0.1436(5) 0.8835(8) 0.2667(4) 0.045(2) Uani 0.723(14) 1 d . U P A 1
H10 H 0.1690 0.9432 0.2712 0.054 Uiso 0.723(14) 1 calc R U P A 1
C11 C 0.1341(6) 0.8315(8) 0.3127(4) 0.048(2) Uani 0.723(14) 1 d . U P A 1
H11 H 0.1523 0.8576 0.3481 0.057 Uiso 0.723(14) 1 calc R U P A 1
C12 C 0.1301(5) 0.9035(7) 0.1666(4) 0.050(2) Uani 0.723(14) 1 d . U P A 1
H12 H 0.1409 0.9700 0.1714 0.060 Uiso 0.723(14) 1 calc R U P A 1
C13 C 0.1282(6) 0.8652(10) 0.1174(4) 0.054(3) Uani 0.723(14) 1 d D U P A 1
H13 H 0.1131 0.8001 0.1122 0.065 Uiso 0.723(14) 1 calc R U P A 1
N1' N 0.0930(15) 0.7246(16) 0.2970(9) 0.048(5) Uani 0.277(14) 1 d G U P A 2
C7' C 0.0657(13) 0.6713(16) 0.2507(8) 0.053(5) Uani 0.277(14) 1 d G U P A 2
H7' H 0.0431 0.6108 0.2542 0.063 Uiso 0.277(14) 1 calc R U P A 2
C8' C 0.0713(12) 0.7058(18) 0.1995(7) 0.058(7) Uani 0.277(14) 1 d G U P A 2
H8' H 0.0525 0.6690 0.1676 0.069 Uiso 0.277(14) 1 calc R U P A 2
C9' C 0.1042(12) 0.7936(18) 0.1945(8) 0.051(7) Uani 0.277(14) 1 d DG U P A 2
C10' C 0.1315(11) 0.8469(16) 0.2408(10) 0.044(7) Uani 0.277(14) 1 d G U P A 2
H10' H 0.1542 0.9074 0.2374 0.053 Uiso 0.277(14) 1 calc R U P A 2
C11' C 0.1259(13) 0.8125(16) 0.2920(10) 0.054(5) Uani 0.277(14) 1 d G U P A 2
H11' H 0.1447 0.8492 0.3239 0.065 Uiso 0.277(14) 1 calc R U P A 2
C12' C 0.117(2) 0.822(2) 0.1398(11) 0.083(10) Uani 0.277(14) 1 d D U P A 2
H12' H 0.1120 0.7740 0.1120 0.099 Uiso 0.277(14) 1 calc R U P A 2
C13' C 0.1342(18) 0.912(2) 0.1267(14) 0.056(7) Uani 0.277(14) 1 d D U P A 2
H13' H 0.1372 0.9654 0.1510 0.067 Uiso 0.277(14) 1 calc R U P A 2
C14 C 0.1486(4) 0.9181(6) 0.0688(3) 0.0606(19) Uani 1 1 d D . . . .
C15 C 0.2040(4) 0.8713(5) 0.0461(2) 0.0528(16) Uani 1 1 d . . . . .
C16 C 0.2441(4) 0.7895(6) 0.0718(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.2314 0.7642 0.1044 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2989(5) 0.7478(6) 0.0508(3) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.3243 0.6939 0.0689 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3192(5) 0.7833(6) 0.0020(3) 0.0652(19) Uani 1 1 d . . . . .
H18 H 0.3583 0.7539 -0.0125 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2823(4) 0.8593(6) -0.0236(3) 0.0620(18) Uani 1 1 d . . . . .
H19 H 0.2965 0.8824 -0.0562 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2228(4) 0.9071(5) -0.0042(3) 0.0521(16) Uani 1 1 d . . . . .
C21 C 0.1850(4) 0.9881(5) -0.0299(2) 0.0513(15) Uani 1 1 d . . . . .
C22 C 0.1314(4) 1.0360(5) -0.0058(3) 0.0532(16) Uani 1 1 d . . . . .
C23 C 0.0940(4) 1.1203(6) -0.0303(3) 0.0598(17) Uani 1 1 d . . . . .
H23 H 0.1055 1.1442 -0.0636 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0425(4) 1.1665(7) -0.0069(3) 0.070(2) Uani 1 1 d . . . . .
H24 H 0.0199 1.2237 -0.0230 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0225(4) 1.1300(8) 0.0410(3) 0.081(3) Uani 1 1 d . . . . .
H25 H -0.0148 1.1618 0.0564 0.097 Uiso 1 1 calc R U . . .
C26 C 0.0554(4) 1.0502(7) 0.0657(3) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.0401 1.0267 0.0978 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1131(4) 1.0000(6) 0.0446(3) 0.0578(18) Uani 1 1 d . . . . .
C28 C 0.2005(4) 1.0231(5) -0.0828(2) 0.0528(15) Uani 1 1 d . . . . .
H28 H 0.2144 1.0885 -0.0852 0.063 Uiso 1 1 calc R U . . .
C29 C 0.1961(4) 0.9681(6) -0.1281(3) 0.0639(19) Uani 1 1 d . . . . .
H29 H 0.1813 0.9031 -0.1256 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2173(3) 0.9706(4) -0.2753(2) 0.0420(13) Uani 1 1 d . . . . .
H30 H 0.2066 0.9296 -0.3064 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1991(4) 0.9409(5) -0.2263(2) 0.0465(14) Uani 1 1 d . . . . .
H31 H 0.1774 0.8794 -0.2239 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2123(4) 1.0005(5) -0.1804(2) 0.0501(15) Uani 1 1 d . . . . .
C33 C 0.2419(4) 1.0907(5) -0.1874(3) 0.0575(17) Uani 1 1 d . . . . .
H33 H 0.2489 1.1357 -0.1580 0.069 Uiso 1 1 calc R U . . .
C34 C 0.2611(4) 1.1145(6) -0.2367(3) 0.0583(17) Uani 1 1 d . . . . .
H34 H 0.2834 1.1752 -0.2403 0.070 Uiso 1 1 calc R U . . .
C35 C 0.2141(3) 0.6263(5) 0.3942(3) 0.0595(18) Uani 1 1 d . . . . .
C36 C 0.1904(4) 0.6478(5) 0.4444(3) 0.0578(17) Uani 1 1 d . . . . .
C37 C 0.1349(4) 0.5802(5) 0.4517(3) 0.0564(17) Uani 1 1 d . . . . .
C38 C 0.1245(4) 0.5173(5) 0.4066(3) 0.0588(17) Uani 1 1 d . . . . .
C39 C 0.1710(4) 0.5465(5) 0.3703(3) 0.0554(16) Uani 1 1 d . . . . .
C40 C 0.2730(4) 0.6785(8) 0.3707(5) 0.101(4) Uani 1 1 d . . . . .
H40A H 0.3216 0.6486 0.3840 0.151 Uiso 1 1 calc R U . . .
H40B H 0.2746 0.7458 0.3823 0.151 Uiso 1 1 calc R U . . .
H40C H 0.2613 0.6750 0.3305 0.151 Uiso 1 1 calc R U . . .
C41 C 0.2183(5) 0.7273(7) 0.4823(4) 0.091(3) Uani 1 1 d . . . . .
H41A H 0.1835 0.7382 0.5074 0.137 Uiso 1 1 calc R U . . .
H41B H 0.2224 0.7857 0.4611 0.137 Uiso 1 1 calc R U . . .
H41C H 0.2674 0.7104 0.5036 0.137 Uiso 1 1 calc R U . . .
C42 C 0.0952(6) 0.5756(9) 0.4995(4) 0.100(4) Uani 1 1 d . . . . .
H42A H 0.0424 0.5610 0.4862 0.150 Uiso 1 1 calc R U . . .
H42B H 0.0996 0.6375 0.5185 0.150 Uiso 1 1 calc R U . . .
H42C H 0.1175 0.5253 0.5249 0.150 Uiso 1 1 calc R U . . .
C43 C 0.0681(5) 0.4378(6) 0.3965(5) 0.089(3) Uani 1 1 d . . . . .
H43A H 0.0854 0.3836 0.4206 0.133 Uiso 1 1 calc R U . . .
H43B H 0.0616 0.4172 0.3581 0.133 Uiso 1 1 calc R U . . .
H43C H 0.0203 0.4609 0.4040 0.133 Uiso 1 1 calc R U . . .
C44 C 0.1783(6) 0.4955(8) 0.3173(4) 0.091(3) Uani 1 1 d . . . . .
H44A H 0.2138 0.4424 0.3256 0.137 Uiso 1 1 calc R U . . .
H44B H 0.1963 0.5409 0.2925 0.137 Uiso 1 1 calc R U . . .
H44C H 0.1296 0.4704 0.2996 0.137 Uiso 1 1 calc R U . . .
C45 C -0.3746(3) 1.0307(5) 0.3435(3) 0.0508(15) Uani 1 1 d . . . . .
C46 C -0.4092(3) 0.9479(5) 0.3140(3) 0.0503(15) Uani 1 1 d . . . . .
C47 C -0.4089(3) 0.8708(5) 0.3513(3) 0.0502(15) Uani 1 1 d . . . . .
C48 C -0.3731(3) 0.9052(5) 0.4048(3) 0.0523(16) Uani 1 1 d . . . . .
C49 C -0.3524(3) 1.0018(5) 0.3996(3) 0.0537(16) Uani 1 1 d . . . . .
C50 C -0.3667(5) 1.1270(6) 0.3206(4) 0.076(2) Uani 1 1 d . . . . .
H50A H -0.4080 1.1678 0.3269 0.113 Uiso 1 1 calc R U . . .
H50B H -0.3675 1.1219 0.2811 0.113 Uiso 1 1 calc R U . . .
H50C H -0.3194 1.1554 0.3387 0.113 Uiso 1 1 calc R U . . .
C51 C -0.4426(4) 0.9460(8) 0.2533(3) 0.077(2) Uani 1 1 d . . . . .
H51A H -0.4354 0.8822 0.2384 0.115 Uiso 1 1 calc R U . . .
H51B H -0.4179 0.9942 0.2341 0.115 Uiso 1 1 calc R U . . .
H51C H -0.4960 0.9602 0.2481 0.115 Uiso 1 1 calc R U . . .
C52 C -0.4374(4) 0.7733(6) 0.3369(4) 0.074(2) Uani 1 1 d . . . . .
H52A H -0.4907 0.7709 0.3380 0.111 Uiso 1 1 calc R U . . .
H52B H -0.4106 0.7272 0.3633 0.111 Uiso 1 1 calc R U . . .
H52C H -0.4298 0.7571 0.2999 0.111 Uiso 1 1 calc R U . . .
C53 C -0.3629(5) 0.8483(8) 0.4574(4) 0.088(3) Uani 1 1 d . . . . .
H53A H -0.3182 0.8706 0.4825 0.133 Uiso 1 1 calc R U . . .
H53B H -0.3575 0.7801 0.4493 0.133 Uiso 1 1 calc R U . . .
H53C H -0.4065 0.8571 0.4747 0.133 Uiso 1 1 calc R U . . .
C54 C -0.3145(5) 1.0671(7) 0.4433(3) 0.079(2) Uani 1 1 d . . . . .
H54A H -0.2971 1.0304 0.4770 0.119 Uiso 1 1 calc R U . . .
H54B H -0.3495 1.1167 0.4505 0.119 Uiso 1 1 calc R U . . .
H54C H -0.2718 1.0974 0.4314 0.119 Uiso 1 1 calc R U . . .
C55 C 0.4607(6) 0.3216(7) 0.9051(5) 0.094(3) Uani 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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Rh1 C39 104.2(4) . .
N1 Rh1 O2 84.5(3) . .
C39 Rh1 O2 164.1(2) . .
N1 Rh1 O1 88.9(3) . .
C39 Rh1 O1 116.5(2) . .
O2 Rh1 O1 76.49(15) . .
N1 Rh1 C36 123.1(4) . .
C39 Rh1 C36 65.5(3) . .
O2 Rh1 C36 98.6(2) . .
O1 Rh1 C36 147.3(2) . .
N1 Rh1 C35 96.3(4) . .
C39 Rh1 C35 39.3(3) . .
O2 Rh1 C35 127.5(3) . .
O1 Rh1 C35 155.8(3) . .
C36 Rh1 C35 39.0(3) . .
N1 Rh1 C37 161.0(4) . .
C39 Rh1 C37 65.1(3) . .
O2 Rh1 C37 102.7(2) . .
O1 Rh1 C37 109.8(2) . .
C36 Rh1 C37 38.9(3) . .
C35 Rh1 C37 65.3(3) . .
N1 Rh1 C38 139.6(4) . .
C39 Rh1 C38 38.6(3) . .
O2 Rh1 C38 135.7(2) . .
O1 Rh1 C38 96.1(2) . .
C36 Rh1 C38 64.6(3) . .
C35 Rh1 C38 64.9(3) . .
C37 Rh1 C38 38.3(3) . .
C39 Rh1 N1' 98.1(7) . .
O2 Rh1 N1' 92.5(7) . .
O1 Rh1 N1' 83.0(7) . .
C36 Rh1 N1' 129.6(7) . .
C35 Rh1 N1' 97.7(8) . .
C37 Rh1 N1' 162.0(8) . .
C38 Rh1 N1' 130.5(7) . .
N2 Rh2 O3 85.72(17) 3_575 .
N2 Rh2 O4 84.41(18) 3_575 .
O3 Rh2 O4 76.50(15) . .
N2 Rh2 C46 97.2(2) 3_575 .
O3 Rh2 C46 161.1(2) . .
O4 Rh2 C46 122.3(2) . .
N2 Rh2 C48 162.1(2) 3_575 .
O3 Rh2 C48 109.2(2) . .
O4 Rh2 C48 108.2(2) . .
C46 Rh2 C48 65.4(2) . .
N2 Rh2 C49 131.6(3) 3_575 .
O3 Rh2 C49 98.7(2) . .
O4 Rh2 C49 143.6(2) . .
C46 Rh2 C49 65.5(2) . .
C48 Rh2 C49 38.6(3) . .
N2 Rh2 C47 127.9(2) 3_575 .
O3 Rh2 C47 145.7(2) . .
O4 Rh2 C47 97.9(2) . .
C46 Rh2 C47 38.8(3) . .
C48 Rh2 C47 39.6(3) . .
C49 Rh2 C47 65.7(3) . .
N2 Rh2 C45 98.6(2) 3_575 .
O3 Rh2 C45 121.6(2) . .
O4 Rh2 C45 161.7(2) . .
C46 Rh2 C45 39.5(3) . .
C48 Rh2 C45 65.4(3) . .
C49 Rh2 C45 39.0(3) . .
C47 Rh2 C45 65.9(3) . .
C30 N2 C34 118.9(5) . .
C30 N2 Rh2 120.8(4) . 3_575
C34 N2 Rh2 119.7(4) . 3_575
C1 O1 Rh1 116.0(4) . .
C2 O2 Rh1 115.0(4) . .
C4 O3 Rh2 114.8(4) . .
C5 O4 Rh2 114.9(4) . .
O6 S1 O5 116.7(4) . .
O6 S1 O7 113.4(4) . .
O5 S1 O7 114.2(4) . .
O6 S1 C55 103.3(5) . .
O5 S1 C55 103.2(4) . .
O7 S1 C55 103.8(5) . .
O1 C1 C6 123.6(6) . .
O1 C1 C2 115.9(5) . .
C6 C1 C2 120.6(5) . .
O2 C2 C3 122.5(5) . .
O2 C2 C1 116.6(5) . .
C3 C2 C1 120.8(5) . .
C2 C3 C4 119.4(6) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
O3 C4 C3 124.4(6) . .
O3 C4 C5 116.3(5) . .
C3 C4 C5 119.3(5) . .
O4 C5 C6 125.2(5) . .
O4 C5 C4 114.4(5) . .
C6 C5 C4 120.3(5) . .
C5 C6 C1 119.4(6) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
C11 N1 C7 117.5(9) . .
C11 N1 Rh1 122.0(7) . .
C7 N1 Rh1 120.2(8) . .
N1 C7 C8 123.5(10) . .
N1 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C7 C8 C9 119.8(9) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C8 C9 C10 116.2(9) . .
C8 C9 C12 124.8(10) . .
C10 C9 C12 118.9(10) . .
C11 C10 C9 120.6(9) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
N1 C11 C10 122.4(9) . .
N1 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C13 C12 C9 123.3(10) . .
C13 C12 H12 118.4 . .
C9 C12 H12 118.4 . .
C12 C13 C14 124.5(11) . .
C12 C13 H13 117.7 . .
C14 C13 H13 117.7 . .
C11' N1' C7' 120.0 . .
C11' N1' Rh1 119.8(11) . .
C7' N1' Rh1 119.6(11) . .
C8' C7' N1' 120.0 . .
C8' C7' H7' 120.0 . .
N1' C7' H7' 120.0 . .
C7' C8' C9' 120.0 . .
C7' C8' H8' 120.0 . .
C9' C8' H8' 120.0 . .
C10' C9' C8' 120.0 . .
C10' C9' C12' 122(2) . .
C8' C9' C12' 118(2) . .
C9' C10' C11' 120.0 . .
C9' C10' H10' 120.0 . .
C11' C10' H10' 120.0 . .
C10' C11' N1' 120.0 . .
C10' C11' H11' 120.0 . .
N1' C11' H11' 120.0 . .
C13' C12' C9' 124(3) . .
C13' C12' H12' 118.2 . .
C9' C12' H12' 118.2 . .
C12' C13' C14 112(2) . .
C12' C13' H13' 124.2 . .
C14 C13' H13' 124.2 . .
C27 C14 C15 121.3(6) . .
C27 C14 C13' 107.8(12) . .
C15 C14 C13' 128.4(13) . .
C27 C14 C13 125.3(8) . .
C15 C14 C13 113.2(8) . .
C14 C15 C16 122.4(6) . .
C14 C15 C20 119.4(7) . .
C16 C15 C20 118.2(7) . .
C17 C16 C15 121.8(7) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 120.7(8) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.2(7) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 123.4(7) . .
C18 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C21 C20 C19 124.0(6) . .
C21 C20 C15 119.3(6) . .
C19 C20 C15 116.6(7) . .
C22 C21 C20 120.6(6) . .
C22 C21 C28 119.0(7) . .
C20 C21 C28 120.4(6) . .
C21 C22 C23 121.5(6) . .
C21 C22 C27 119.6(7) . .
C23 C22 C27 118.9(6) . .
C24 C23 C22 121.3(7) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 120.1(9) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 121.1(8) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 121.8(7) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C14 C27 C22 119.7(6) . .
C14 C27 C26 123.6(7) . .
C22 C27 C26 116.6(7) . .
C29 C28 C21 124.0(7) . .
C29 C28 H28 118.0 . .
C21 C28 H28 118.0 . .
C28 C29 C32 125.0(7) . .
C28 C29 H29 117.5 . .
C32 C29 H29 117.5 . .
N2 C30 C31 121.7(5) . .
N2 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C30 C31 C32 120.4(6) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C33 116.8(5) . .
C31 C32 C29 120.6(6) . .
C33 C32 C29 122.6(6) . .
C34 C33 C32 119.8(6) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
N2 C34 C33 122.3(7) . .
N2 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
C36 C35 C39 107.0(6) . .
C36 C35 C40 126.4(8) . .
C39 C35 C40 126.6(9) . .
C36 C35 Rh1 70.2(4) . .
C39 C35 Rh1 69.5(3) . .
C40 C35 Rh1 125.1(5) . .
C37 C36 C35 108.3(6) . .
C37 C36 C41 125.7(8) . .
C35 C36 C41 126.0(8) . .
C37 C36 Rh1 71.1(4) . .
C35 C36 Rh1 70.7(4) . .
C41 C36 Rh1 123.6(5) . .
C38 C37 C36 107.7(6) . .
C38 C37 C42 126.0(8) . .
C36 C37 C42 126.3(8) . .
C38 C37 Rh1 71.2(4) . .
C36 C37 Rh1 70.0(4) . .
C42 C37 Rh1 125.0(5) . .
C37 C38 C39 108.7(7) . .
C37 C38 C43 125.4(8) . .
C39 C38 C43 125.6(8) . .
C37 C38 Rh1 70.6(4) . .
C39 C38 Rh1 69.2(4) . .
C43 C38 Rh1 122.0(5) . .
C38 C39 C35 108.2(6) . .
C38 C39 C44 125.3(8) . .
C35 C39 C44 126.3(8) . .
C38 C39 Rh1 72.1(4) . .
C35 C39 Rh1 71.2(4) . .
C44 C39 Rh1 126.4(5) . .
C35 C40 H40A 109.5 . .
C35 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C35 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C36 C41 H41A 109.5 . .
C36 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C36 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C37 C42 H42A 109.5 . .
C37 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C37 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C49 C45 C46 106.5(6) . .
C49 C45 C50 126.8(7) . .
C46 C45 C50 126.6(7) . .
C49 C45 Rh2 69.9(3) . .
C46 C45 Rh2 69.4(3) . .
C50 C45 Rh2 127.4(5) . .
C47 C46 C45 109.1(6) . .
C47 C46 C51 125.9(7) . .
C45 C46 C51 125.0(7) . .
C47 C46 Rh2 70.9(3) . .
C45 C46 Rh2 71.1(3) . .
C51 C46 Rh2 125.8(4) . .
C46 C47 C48 107.0(6) . .
C46 C47 C52 125.7(7) . .
C48 C47 C52 127.3(7) . .
C46 C47 Rh2 70.3(3) . .
C48 C47 Rh2 70.0(3) . .
C52 C47 Rh2 123.2(4) . .
C49 C48 C47 108.4(6) . .
C49 C48 C53 126.1(7) . .
C47 C48 C53 125.5(8) . .
C49 C48 Rh2 70.9(3) . .
C47 C48 Rh2 70.4(3) . .
C53 C48 Rh2 126.5(5) . .
C48 C49 C45 109.0(6) . .
C48 C49 C54 128.0(7) . .
C45 C49 C54 123.0(7) . .
C48 C49 Rh2 70.5(3) . .
C45 C49 Rh2 71.1(3) . .
C54 C49 Rh2 124.8(5) . .
C45 C50 H50A 109.5 . .
C45 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C45 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C46 C51 H51A 109.5 . .
C46 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C46 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C47 C52 H52A 109.5 . .
C47 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C47 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C48 C53 H53A 109.5 . .
C48 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C48 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C49 C54 H54A 109.5 . .
C49 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C49 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
F2 C55 F3 106.7(10) . .
F2 C55 F1 107.1(10) . .
F3 C55 F1 107.0(10) . .
F2 C55 S1 112.4(8) . .
F3 C55 S1 111.0(8) . .
F1 C55 S1 112.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.096(9) .
Rh1 C39 2.109(6) .
Rh1 O2 2.113(4) .
Rh1 O1 2.124(4) .
Rh1 C36 2.126(6) .
Rh1 C35 2.133(6) .
Rh1 C37 2.140(6) .
Rh1 C38 2.148(7) .
Rh1 N1' 2.19(2) .
Rh2 N2 2.115(5) 3_575
Rh2 O3 2.118(4) .
Rh2 O4 2.119(4) .
Rh2 C46 2.128(6) .
Rh2 C48 2.130(5) .
Rh2 C49 2.135(6) .
Rh2 C47 2.136(6) .
Rh2 C45 2.151(6) .
N2 C30 1.330(8) .
N2 C34 1.342(9) .
N2 Rh2 2.115(5) 3_575
O1 C1 1.262(7) .
O2 C2 1.284(7) .
O3 C4 1.259(7) .
O4 C5 1.279(7) .
O5 S1 1.421(6) .
O6 S1 1.418(6) .
O7 S1 1.442(6) .
S1 C55 1.788(11) .
F1 C55 1.334(13) .
F2 C55 1.295(11) .
F3 C55 1.334(13) .
C1 C6 1.390(8) .
C1 C2 1.497(8) .
C2 C3 1.378(8) .
C3 C4 1.395(8) .
C3 H3 0.9500 .
C4 C5 1.536(8) .
C5 C6 1.370(8) .
C6 H6 0.9500 .
N1 C11 1.329(13) .
N1 C7 1.342(12) .
C7 C8 1.382(14) .
C7 H7 0.9500 .
C8 C9 1.387(16) .
C8 H8 0.9500 .
C9 C10 1.398(13) .
C9 C12 1.462(13) .
C10 C11 1.388(13) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.326(14) .
C12 H12 0.9500 .
C13 C14 1.517(11) .
C13 H13 0.9500 .
N1' C11' 1.379(13) .
N1' C7' 1.379(13) .
C7' C8' 1.379(13) .
C7' H7' 0.9500 .
C8' C9' 1.379(13) .
C8' H8' 0.9500 .
C9' C10' 1.379(13) .
C9' C12' 1.471(19) .
C10' C11' 1.379(13) .
C10' H10' 0.9500 .
C11' H11' 0.9500 .
C12' C13' 1.355(19) .
C12' H12' 0.9500 .
C13' C14 1.51(3) .
C13' H13' 0.9500 .
C14 C27 1.391(11) .
C14 C15 1.408(10) .
C15 C16 1.438(11) .
C15 C20 1.444(9) .
C16 C17 1.342(11) .
C16 H16 0.9500 .
C17 C18 1.421(11) .
C17 H17 0.9500 .
C18 C19 1.349(11) .
C18 H18 0.9500 .
C19 C20 1.432(10) .
C19 H19 0.9500 .
C20 C21 1.411(10) .
C21 C22 1.407(9) .
C21 C28 1.477(8) .
C22 C23 1.436(11) .
C22 C27 1.440(9) .
C23 C24 1.357(11) .
C23 H23 0.9500 .
C24 C25 1.401(12) .
C24 H24 0.9500 .
C25 C26 1.355(13) .
C25 H25 0.9500 .
C26 C27 1.443(10) .
C26 H26 0.9500 .
C28 C29 1.350(9) .
C28 H28 0.9500 .
C29 C32 1.455(9) .
C29 H29 0.9500 .
C30 C31 1.382(8) .
C30 H30 0.9500 .
C31 C32 1.392(9) .
C31 H31 0.9500 .
C32 C33 1.393(9) .
C33 C34 1.376(9) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.423(11) .
C35 C39 1.427(11) .
C35 C40 1.504(11) .
C36 C37 1.422(11) .
C36 C41 1.480(11) .
C37 C38 1.406(11) .
C37 C42 1.501(11) .
C38 C39 1.409(10) .
C38 C43 1.502(11) .
C39 C44 1.521(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C49 1.432(9) .
C45 C46 1.446(10) .
C45 C50 1.476(11) .
C46 C47 1.417(10) .
C46 C51 1.515(9) .
C47 C48 1.446(10) .
C47 C52 1.475(11) .
C48 C49 1.411(10) .
C48 C53 1.508(10) .
C49 C54 1.484(10) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
