#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:43:10 +0300 (Fri, 06 May 2016) $
#$Revision: 182728 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038738.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_7038738
loop_
_publ_author_name
'Lin, Lin'
'Zhang, Ying-Ying'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Half-sandwich rhodium and iridium metallamacrocycles constructed via C-H
 activation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7014
_journal_page_last               7021
_journal_paper_doi               10.1039/c5dt04777c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C88 H130 F12 N6 O30 Rh4 S4'
_chemical_formula_weight         2519.85
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.280(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.337(5)
_cell_length_b                   14.113(2)
_cell_length_c                   14.318(2)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.43
_cell_volume                     5485.5(14)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18510
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.604
_diffrn_reflns_theta_min         1.500
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 solvents (four methanol and three water molecules) which 
 could not be restrained properly. Therefore,  SQUEEZE 
 algorithm was used to omit them. 
;
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
; 
 Flack x determined using 3437 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0904P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                8574
_reflns_number_total             11168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04777c2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7038734--7038741.cif.'
_cod_original_cell_volume        5485.3(16)
_cod_database_code               7038738
_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   0.726
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Rh1 Rh 0.79013(2) 0.12059(4) 0.67804(5) 0.03921(18) Uani 1 1 d . .
Rh2 Rh 0.80066(3) -0.01054(4) 1.04519(5) 0.0451(2) Uani 1 1 d . .
N1 N 0.8123(3) 0.2624(5) 0.6796(6) 0.0479(18) Uani 1 1 d . .
N2 N 0.8666(3) 0.0873(5) 0.7258(5) 0.0405(16) Uani 1 1 d . .
N3 N 1.1230(3) 0.0124(5) 0.9023(6) 0.0493(19) Uani 1 1 d . .
O1 O 0.7931(2) 0.1292(4) 0.9802(4) 0.0453(13) Uani 1 1 d . .
O2 O 0.8052(2) 0.0077(4) 0.8997(4) 0.0462(14) Uani 1 1 d . .
O3 O 0.6476(4) 0.7262(9) 0.7260(7) 0.103(3) Uani 1 1 d . .
O4 O 0.6500(4) 0.6698(8) 0.5727(8) 0.113(4) Uani 1 1 d . .
O5 O 0.6561(4) 0.8280(8) 0.6019(8) 0.106(3) Uani 1 1 d . .
O6 O 0.8521(5) 0.7665(12) 0.9027(13) 0.162(6) Uani 1 1 d D .
O7 O 0.9340(11) 0.790(2) 0.899(3) 0.342(17) Uani 1 1 d D U
O8 O 0.8757(8) 0.7010(17) 0.7757(13) 0.254(12) Uani 1 1 d D U
S1 S 0.63782(10) 0.7441(2) 0.62470(19) 0.0597(6) Uani 1 1 d . .
S2 S 0.88721(17) 0.7241(4) 0.8790(4) 0.1177(16) Uani 1 1 d D .
F1 F 0.5590(3) 0.7708(9) 0.4670(8) 0.131(4) Uani 1 1 d . .
F2 F 0.5542(4) 0.8120(14) 0.6055(11) 0.205(8) Uani 1 1 d . U
F3 F 0.5554(5) 0.6658(16) 0.5800(13) 0.219(8) Uani 1 1 d . U
F4 F 0.9634(7) 0.625(2) 0.926(2) 0.351(15) Uani 1 1 d D U
F5 F 0.9385(8) 0.673(2) 1.0506(15) 0.295(12) Uani 1 1 d D U
F6 F 0.8940(9) 0.5639(14) 0.935(2) 0.298(12) Uani 1 1 d D U
C1 C 0.8189(3) 0.3094(6) 0.6046(7) 0.048(2) Uani 1 1 d . .
H1 H 0.8104 0.2787 0.5412 0.057 Uiso 1 1 calc R U
C2 C 0.8373(4) 0.4002(6) 0.6152(8) 0.054(2) Uani 1 1 d . .
H2 H 0.8416 0.4313 0.5603 0.065 Uiso 1 1 calc R U
C3 C 0.8496(4) 0.4455(6) 0.7074(8) 0.056(3) Uani 1 1 d . .
H3 H 0.8620 0.5084 0.7161 0.067 Uiso 1 1 calc R U
C4 C 0.8436(4) 0.3980(6) 0.7874(8) 0.057(3) Uani 1 1 d . .
H4 H 0.8522 0.4277 0.8513 0.068 Uiso 1 1 calc R U
C5 C 0.8251(4) 0.3075(6) 0.7721(7) 0.049(2) Uani 1 1 d . .
C6 C 0.8167(3) 0.2490(6) 0.8458(7) 0.049(2) Uani 1 1 d . .
H6 H 0.8210 0.2731 0.9106 0.058 Uiso 1 1 calc R U
C7 C 0.8025(4) 0.1600(6) 0.8209(7) 0.046(2) Uani 1 1 d . .
C8 C 0.7991(3) 0.0962(5) 0.9025(7) 0.0423(19) Uani 1 1 d . .
C9 C 0.8920(4) 0.1163(8) 0.6720(7) 0.053(2) Uani 1 1 d . .
H9 H 0.8751 0.1485 0.6102 0.064 Uiso 1 1 calc R U
C10 C 0.9415(4) 0.1019(7) 0.7019(7) 0.054(2) Uani 1 1 d . .
H10 H 0.9587 0.1268 0.6630 0.065 Uiso 1 1 calc R U
C11 C 0.9668(4) 0.0508(6) 0.7896(7) 0.046(2) Uani 1 1 d . .
C12 C 0.9370(4) 0.0147(7) 0.8388(7) 0.054(2) Uani 1 1 d . .
H12 H 0.9518 -0.0234 0.8973 0.064 Uiso 1 1 calc R U
C13 C 0.8896(4) 0.0320(7) 0.8063(7) 0.048(2) Uani 1 1 d . .
H13 H 0.8709 0.0046 0.8409 0.058 Uiso 1 1 calc R U
C14 C 1.1007(4) 0.0863(6) 0.8434(7) 0.051(2) Uani 1 1 d . .
H14 H 1.1206 0.1310 0.8266 0.062 Uiso 1 1 calc R U
C15 C 1.0513(4) 0.1006(7) 0.8067(8) 0.054(2) Uani 1 1 d . .
H15 H 1.0376 0.1548 0.7665 0.064 Uiso 1 1 calc R U
C16 C 1.0210(4) 0.0365(6) 0.8276(6) 0.044(2) Uani 1 1 d . .
C17 C 1.0438(4) -0.0423(6) 0.8856(7) 0.052(2) Uani 1 1 d . .
H17 H 1.0244 -0.0898 0.8997 0.062 Uiso 1 1 calc R U
C18 C 1.0933(4) -0.0512(6) 0.9215(7) 0.050(2) Uani 1 1 d . .
H18 H 1.1079 -0.1046 0.9622 0.060 Uiso 1 1 calc R U
C19 C 0.7563(3) -0.0161(6) 0.6375(6) 0.0424(18) Uani 1 1 d . .
C20 C 0.7227(3) 0.0440(6) 0.6553(7) 0.047(2) Uani 1 1 d . .
C21 C 0.7125(3) 0.1212(8) 0.5866(7) 0.0503(19) Uani 1 1 d . .
C22 C 0.7374(3) 0.1040(6) 0.5177(6) 0.048(2) Uani 1 1 d . .
C23 C 0.7643(4) 0.0198(6) 0.5481(7) 0.049(2) Uani 1 1 d . .
C24 C 0.7766(4) -0.1100(6) 0.6893(7) 0.048(2) Uani 1 1 d . .
H24A H 0.8032 -0.0977 0.7547 0.072 Uiso 1 1 calc R U
H24B H 0.7894 -0.1471 0.6468 0.072 Uiso 1 1 calc R U
H24C H 0.7502 -0.1455 0.6998 0.072 Uiso 1 1 calc R U
C25 C 0.6978(4) 0.0259(7) 0.7274(8) 0.059(3) Uani 1 1 d . .
H25A H 0.6723 -0.0227 0.6994 0.089 Uiso 1 1 calc R U
H25B H 0.6825 0.0846 0.7380 0.089 Uiso 1 1 calc R U
H25C H 0.7221 0.0039 0.7919 0.089 Uiso 1 1 calc R U
C26 C 0.6770(5) 0.2018(8) 0.5812(12) 0.080(4) Uani 1 1 d . .
H26A H 0.6639 0.1935 0.6342 0.119 Uiso 1 1 calc R U
H26B H 0.6498 0.2012 0.5150 0.119 Uiso 1 1 calc R U
H26C H 0.6945 0.2624 0.5908 0.119 Uiso 1 1 calc R U
C27 C 0.7315(4) 0.1657(10) 0.4302(8) 0.070(3) Uani 1 1 d . .
H27A H 0.7594 0.1564 0.4095 0.106 Uiso 1 1 calc R U
H27B H 0.7303 0.2321 0.4491 0.106 Uiso 1 1 calc R U
H27C H 0.7008 0.1494 0.3740 0.106 Uiso 1 1 calc R U
C28 C 0.7949(4) -0.0259(8) 0.4988(8) 0.061(3) Uani 1 1 d . .
H28A H 0.7773 -0.0806 0.4594 0.091 Uiso 1 1 calc R U
H28B H 0.8261 -0.0471 0.5506 0.091 Uiso 1 1 calc R U
H28C H 0.8016 0.0197 0.4541 0.091 Uiso 1 1 calc R U
C29 C 0.7980(4) -0.0725(7) 1.1796(7) 0.050(2) Uani 1 1 d . .
C30 C 0.7582(4) -0.0109(8) 1.1363(7) 0.057(2) Uani 1 1 d . .
C31 C 0.7278(5) -0.0417(8) 1.0383(9) 0.066(3) Uani 1 1 d . .
C32 C 0.7485(5) -0.1233(8) 1.0177(8) 0.070(3) Uani 1 1 d . .
C33 C 0.7939(4) -0.1441(7) 1.1043(9) 0.064(3) Uani 1 1 d D .
C34 C 0.8393(5) -0.0630(8) 1.2814(8) 0.071(3) Uani 1 1 d . .
H34A H 0.8403 0.0020 1.3060 0.106 Uiso 1 1 calc R U
H34B H 0.8707 -0.0779 1.2752 0.106 Uiso 1 1 calc R U
H34C H 0.8339 -0.1070 1.3291 0.106 Uiso 1 1 calc R U
C35 C 0.7484(5) 0.0770(8) 1.1880(10) 0.070(3) Uani 1 1 d . .
H35A H 0.7207 0.0649 1.2086 0.106 Uiso 1 1 calc R U
H35B H 0.7404 0.1306 1.1409 0.106 Uiso 1 1 calc R U
H35C H 0.7778 0.0921 1.2476 0.106 Uiso 1 1 calc R U
C36 C 0.6802(5) 0.0029(13) 0.9693(11) 0.098(5) Uani 1 1 d . .
H36A H 0.6773 -0.0030 0.8991 0.147 Uiso 1 1 calc R U
H36B H 0.6798 0.0700 0.9864 0.147 Uiso 1 1 calc R U
H36C H 0.6524 -0.0295 0.9775 0.147 Uiso 1 1 calc R U
C37 C 0.7337(6) -0.1829(10) 0.9236(9) 0.093(5) Uani 1 1 d . .
H37A H 0.7201 -0.2432 0.9350 0.139 Uiso 1 1 calc R U
H37B H 0.7627 -0.1951 0.9071 0.139 Uiso 1 1 calc R U
H37C H 0.7088 -0.1492 0.8676 0.139 Uiso 1 1 calc R U
C38 C 0.8249(5) -0.2264(8) 1.1165(10) 0.080(4) Uani 1 1 d D .
H38A H 0.8576 -0.2135 1.1681 0.120 Uiso 1 1 calc R U
H38B H 0.8281 -0.2408 1.0522 0.120 Uiso 1 1 calc R U
H38C H 0.8102 -0.2806 1.1374 0.120 Uiso 1 1 calc R U
C39 C 0.5733(8) 0.754(2) 0.5636(19) 0.146(9) Uani 1 1 d . .
C40 C 0.9251(11) 0.634(2) 0.958(2) 0.28(2) Uiso 1 1 d 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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C7 Rh1 N1 77.9(3) . .
C7 Rh1 N2 88.5(3) . .
N1 Rh1 N2 85.6(3) . .
C7 Rh1 C19 114.2(3) . .
N1 Rh1 C19 165.5(3) . .
N2 Rh1 C19 102.1(3) . .
C7 Rh1 C21 111.0(4) . .
N1 Rh1 C21 104.7(4) . .
N2 Rh1 C21 159.4(3) . .
C19 Rh1 C21 64.3(4) . .
C7 Rh1 C20 95.3(3) . .
N1 Rh1 C20 137.5(3) . .
N2 Rh1 C20 136.6(3) . .
C19 Rh1 C20 37.7(3) . .
C21 Rh1 C20 38.4(4) . .
C7 Rh1 C23 153.5(3) . .
N1 Rh1 C23 128.4(3) . .
N2 Rh1 C23 96.3(3) . .
C19 Rh1 C23 39.3(3) . .
C21 Rh1 C23 63.2(4) . .
C20 Rh1 C23 63.6(3) . .
C7 Rh1 C22 149.0(4) . .
N1 Rh1 C22 101.6(3) . .
N2 Rh1 C22 122.6(3) . .
C19 Rh1 C22 63.9(3) . .
C21 Rh1 C22 38.6(3) . .
C20 Rh1 C22 63.8(3) . .
C23 Rh1 C22 36.5(4) . .
N3 Rh2 C33 104.1(4) 2_757 .
N3 Rh2 C30 125.2(3) 2_757 .
C33 Rh2 C30 65.4(4) . .
N3 Rh2 C32 140.6(4) 2_757 .
C33 Rh2 C32 40.4(5) . .
C30 Rh2 C32 64.2(4) . .
N3 Rh2 C29 98.0(3) 2_757 .
C33 Rh2 C29 39.9(4) . .
C30 Rh2 C29 38.3(4) . .
C32 Rh2 C29 66.0(4) . .
N3 Rh2 C31 162.9(4) 2_757 .
C33 Rh2 C31 65.9(4) . .
C30 Rh2 C31 38.8(4) . .
C32 Rh2 C31 37.7(5) . .
C29 Rh2 C31 65.3(4) . .
N3 Rh2 O2 83.1(3) 2_757 .
C33 Rh2 O2 123.1(3) . .
C30 Rh2 O2 149.6(3) . .
C32 Rh2 O2 102.3(3) . .
C29 Rh2 O2 162.7(3) . .
C31 Rh2 O2 113.9(4) . .
N3 Rh2 O1 86.3(3) 2_757 .
C33 Rh2 O1 169.2(4) . .
C30 Rh2 O1 106.2(3) . .
C32 Rh2 O1 130.7(4) . .
C29 Rh2 O1 136.7(3) . .
C31 Rh2 O1 103.3(4) . .
O2 Rh2 O1 60.48(19) . .
N3 Rh2 C8 83.5(3) 2_757 .
C33 Rh2 C8 152.1(4) . .
C30 Rh2 C8 131.7(4) . .
C32 Rh2 C8 120.2(4) . .
C29 Rh2 C8 167.1(3) . .
C31 Rh2 C8 111.9(4) . .
O2 Rh2 C8 30.0(2) . .
O1 Rh2 C8 30.4(2) . .
C1 N1 C5 118.1(8) . .
C1 N1 Rh1 127.0(6) . .
C5 N1 Rh1 114.7(6) . .
C9 N2 C13 118.0(8) . .
C9 N2 Rh1 120.1(6) . .
C13 N2 Rh1 121.8(6) . .
C14 N3 C18 116.4(8) . .
C14 N3 Rh2 123.0(6) . 2_757
C18 N3 Rh2 120.5(6) . 2_757
C8 O1 Rh2 90.9(5) . .
C8 O2 Rh2 91.5(5) . .
O5 S1 O3 117.0(7) . .
O5 S1 O4 108.2(7) . .
O3 S1 O4 115.1(7) . .
O5 S1 C39 104.7(12) . .
O3 S1 C39 106.9(10) . .
O4 S1 C39 103.6(9) . .
O6 S2 O8 117.5(11) . .
O6 S2 O7 112.8(16) . .
O8 S2 O7 99.7(17) . .
O6 S2 C40 120.9(14) . .
O8 S2 C40 109.9(13) . .
O7 S2 C40 90.8(16) . .
N1 C1 C2 122.9(9) . .
C1 C2 C3 118.9(9) . .
C2 C3 C4 119.5(8) . .
C5 C4 C3 118.8(9) . .
C4 C5 N1 121.8(9) . .
C4 C5 C6 125.9(9) . .
N1 C5 C6 112.3(8) . .
C7 C6 C5 118.1(8) . .
C6 C7 C8 117.5(8) . .
C6 C7 Rh1 116.8(7) . .
C8 C7 Rh1 125.6(6) . .
O2 C8 O1 117.0(7) . .
O2 C8 C7 121.0(7) . .
O1 C8 C7 121.9(7) . .
O2 C8 Rh2 58.4(4) . .
O1 C8 Rh2 58.6(4) . .
C7 C8 Rh2 175.6(7) . .
N2 C9 C10 122.6(9) . .
C9 C10 C11 119.9(9) . .
C10 C11 C12 114.8(9) . .
C10 C11 C16 122.0(7) . .
C12 C11 C16 123.2(8) . .
C13 C12 C11 122.0(9) . .
C12 C13 N2 122.1(8) . .
N3 C14 C15 123.6(8) . .
C14 C15 C16 120.1(9) . .
C15 C16 C17 116.6(9) . .
C15 C16 C11 121.4(8) . .
C17 C16 C11 122.0(8) . .
C18 C17 C16 120.2(9) . .
C17 C18 N3 123.1(9) . .
C20 C19 C23 107.8(8) . .
C20 C19 C24 127.7(8) . .
C23 C19 C24 124.0(8) . .
C20 C19 Rh1 72.0(5) . .
C23 C19 Rh1 73.6(5) . .
C24 C19 Rh1 126.5(6) . .
C19 C20 C21 108.5(8) . .
C19 C20 C25 125.9(9) . .
C21 C20 C25 125.4(9) . .
C19 C20 Rh1 70.3(5) . .
C21 C20 Rh1 70.2(5) . .
C25 C20 Rh1 129.7(7) . .
C20 C21 C22 108.3(8) . .
C20 C21 C26 124.5(9) . .
C22 C21 C26 126.9(10) . .
C20 C21 Rh1 71.4(5) . .
C22 C21 Rh1 74.0(5) . .
C26 C21 Rh1 125.4(8) . .
C23 C22 C21 107.4(8) . .
C23 C22 C27 129.3(9) . .
C21 C22 C27 123.2(9) . .
C23 C22 Rh1 71.5(5) . .
C21 C22 Rh1 67.4(5) . .
C27 C22 Rh1 128.3(7) . .
C22 C23 C19 107.7(8) . .
C22 C23 C28 126.3(9) . .
C19 C23 C28 126.0(9) . .
C22 C23 Rh1 72.0(5) . .
C19 C23 Rh1 67.1(5) . .
C28 C23 Rh1 126.7(7) . .
C30 C29 C33 106.5(9) . .
C30 C29 C34 127.2(9) . .
C33 C29 C34 126.2(10) . .
C30 C29 Rh2 69.9(5) . .
C33 C29 Rh2 68.7(5) . .
C34 C29 Rh2 122.8(7) . .
C29 C30 C31 110.8(10) . .
C29 C30 C35 124.7(9) . .
C31 C30 C35 124.5(11) . .
C29 C30 Rh2 71.8(5) . .
C31 C30 Rh2 71.7(6) . .
C35 C30 Rh2 124.0(7) . .
C32 C31 C30 107.8(11) . .
C32 C31 C36 125.4(12) . .
C30 C31 C36 126.8(12) . .
C32 C31 Rh2 70.9(7) . .
C30 C31 Rh2 69.5(6) . .
C36 C31 Rh2 127.1(8) . .
C31 C32 C33 108.5(10) . .
C31 C32 C37 130.9(13) . .
C33 C32 C37 120.3(12) . .
C31 C32 Rh2 71.5(6) . .
C33 C32 Rh2 68.6(5) . .
C37 C32 Rh2 121.5(7) . .
C38 C33 C29 126.9(11) . .
C38 C33 C32 126.3(11) . .
C29 C33 C32 106.4(9) . .
C38 C33 Rh2 128.1(8) . .
C29 C33 Rh2 71.4(5) . .
C32 C33 Rh2 71.0(5) . .
F2 C39 F1 111(3) . .
F2 C39 F3 104(2) . .
F1 C39 F3 110.5(17) . .
F2 C39 S1 113.5(15) . .
F1 C39 S1 113.1(15) . .
F3 C39 S1 104(2) . .
F6 C40 F5 118(3) . .
F6 C40 F4 115(3) . .
F5 C40 F4 113(3) . .
F6 C40 S2 100.1(19) . .
F5 C40 S2 102.5(19) . .
F4 C40 S2 104.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C7 2.016(9) .
Rh1 N1 2.102(7) .
Rh1 N2 2.135(7) .
Rh1 C19 2.146(8) .
Rh1 C21 2.153(9) .
Rh1 C20 2.169(9) .
Rh1 C23 2.235(9) .
Rh1 C22 2.241(9) .
Rh2 N3 2.099(8) 2_757
Rh2 C33 2.106(9) .
Rh2 C30 2.119(8) .
Rh2 C32 2.139(10) .
Rh2 C29 2.143(8) .
Rh2 C31 2.147(12) .
Rh2 O2 2.153(6) .
Rh2 O1 2.156(6) .
Rh2 C8 2.525(8) .
N1 C1 1.336(11) .
N1 C5 1.385(12) .
N2 C9 1.324(11) .
N2 C13 1.342(11) .
N3 C14 1.345(12) .
N3 C18 1.351(12) .
N3 Rh2 2.099(8) 2_757
O1 C8 1.280(9) .
O2 C8 1.265(9) .
O3 S1 1.390(9) .
O4 S1 1.408(11) .
O5 S1 1.390(11) .
O6 S2 1.342(12) .
O7 S2 1.59(2) .
O8 S2 1.424(17) .
S1 C39 1.76(2) .
S2 C40 1.78(3) .
F1 C39 1.31(3) .
F2 C39 1.27(2) .
F3 C39 1.40(3) .
F4 C40 1.37(2) .
F5 C40 1.35(2) .
F6 C40 1.30(2) .
C1 C2 1.378(13) .
C2 C3 1.385(14) .
C3 C4 1.394(14) .
C4 C5 1.373(13) .
C5 C6 1.435(12) .
C6 C7 1.328(13) .
C7 C8 1.506(12) .
C9 C10 1.364(13) .
C10 C11 1.394(13) .
C11 C12 1.408(12) .
C11 C16 1.488(12) .
C12 C13 1.313(14) .
C14 C15 1.355(14) .
C15 C16 1.379(13) .
C16 C17 1.397(13) .
C17 C18 1.350(14) .
C19 C20 1.396(12) .
C19 C23 1.476(12) .
C19 C24 1.525(13) .
C20 C21 1.422(14) .
C20 C25 1.496(13) .
C21 C22 1.453(12) .
C21 C26 1.524(15) .
C22 C23 1.402(13) .
C22 C27 1.481(14) .
C23 C28 1.483(13) .
C29 C30 1.398(15) .
C29 C33 1.449(14) .
C29 C34 1.507(16) .
C30 C31 1.416(16) .
C30 C35 1.527(15) .
C31 C32 1.383(18) .
C31 C36 1.510(19) .
C32 C33 1.466(18) .
C32 C37 1.506(17) .
C33 C38 1.445(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.419 0.443 863.8 194.1
2 0.500 0.081 0.549 863.8 194.1
