#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:38:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104642.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_7104642
loop_
_publ_author_name
'Kuwabara, Junpei'
'Yoon, Hyo Jae'
'Mirkin, Chad A'
'DiPasquale, Antonio G'
'Rheingold, Arnold L'
_publ_section_title
;
 Pseudo-allosteric regulation of the anion binding affinity of a
 macrocyclic coordination complex.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4557
_journal_page_last               4559
_journal_paper_doi               10.1039/b905150c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C98 H94 Cl10 N6 O4 P4 Rh2 S4'
_chemical_formula_weight         2232.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.518(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.477(5)
_cell_length_b                   37.810(10)
_cell_length_c                   15.719(4)
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.23
_cell_volume                     9729(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            70319
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.7677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.822
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         17150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                13331
_reflns_number_total             17150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905150c.txt
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7104642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.42420(2) 0.922206(9) 0.44610(2) 0.03602(12) Uani 1 1 d . . .
Rh2 Rh 0.84554(3) 0.653944(9) 0.67661(2) 0.03731(13) Uani 1 1 d . . .
Cl1 Cl 0.34642(12) 0.94055(5) 0.83186(13) 0.0808(5) Uani 1 1 d . . .
Cl2 Cl 0.84708(7) 0.85033(3) 0.64257(7) 0.0331(2) Uani 1 1 d . . .
S1 S 0.48938(8) 0.95062(3) 0.35602(8) 0.0403(3) Uani 1 1 d . . .
S2 S 0.48835(7) 0.95894(3) 0.57205(8) 0.0346(3) Uani 1 1 d . . .
S3 S 0.97330(9) 0.66892(3) 0.66648(10) 0.0491(3) Uani 1 1 d . . .
S4 S 0.89119(9) 0.67065(3) 0.82973(8) 0.0431(3) Uani 1 1 d . . .
P1 P 0.37016(9) 0.88615(3) 0.32694(9) 0.0459(3) Uani 1 1 d . . .
P2 P 0.34555(8) 0.90423(3) 0.52376(9) 0.0413(3) Uani 1 1 d . . .
P3 P 0.81648(9) 0.63114(3) 0.53692(9) 0.0421(3) Uani 1 1 d . . .
P4 P 0.72902(9) 0.63875(3) 0.69739(9) 0.0433(3) Uani 1 1 d . . .
O1' O 0.9109(2) 0.98038(9) 0.7482(2) 0.0446(8) Uani 1 1 d . . .
O1 O 0.9024(3) 0.96940(12) 0.4659(3) 0.0823(15) Uani 1 1 d . . .
O2' O 1.1123(2) 0.82381(10) 0.9343(3) 0.0547(10) Uani 1 1 d . . .
O2 O 1.1587(3) 0.83067(14) 0.6800(6) 0.133(3) Uani 1 1 d . . .
N1 N 0.8474(2) 0.92176(10) 0.5109(3) 0.0345(9) Uani 1 1 d . . .
H1A H 0.8604 0.9018 0.5413 0.041 Uiso 1 1 calc R . .
N1' N 0.8450(2) 0.92714(9) 0.7367(2) 0.0319(8) Uani 1 1 d . . .
H1'A H 0.8551 0.9045 0.7478 0.038 Uiso 1 1 calc R . .
N2' N 0.9803(2) 0.82289(10) 0.8368(3) 0.0398(10) Uani 1 1 d . . .
H2'A H 0.9419 0.8364 0.8000 0.048 Uiso 1 1 calc R . .
N2 N 1.0208(3) 0.82428(11) 0.6278(3) 0.0473(11) Uani 1 1 d . . .
H2A H 0.9753 0.8365 0.6055 0.057 Uiso 1 1 calc R . .
N3' N 0.9866(2) 0.89410(10) 0.8183(2) 0.0353(9) Uani 1 1 d . . .
N3 N 1.0030(3) 0.89377(11) 0.5834(3) 0.0437(10) Uani 1 1 d . . .
C1 C 0.3601(3) 0.93589(13) 0.6174(3) 0.0436(12) Uani 1 1 d . . .
H1B H 0.3293 0.9579 0.5937 0.052 Uiso 1 1 calc R . .
H1C H 0.3393 0.9256 0.6630 0.052 Uiso 1 1 calc R . .
C1' C 0.4390(4) 0.88880(16) 0.2604(4) 0.0603(17) Uani 1 1 d . . .
H1D H 0.4915 0.8768 0.2933 0.072 Uiso 1 1 calc R . .
H1E H 0.4136 0.8771 0.2007 0.072 Uiso 1 1 calc R . .
C2 C 0.4500(3) 0.94414(13) 0.6612(3) 0.0411(11) Uani 1 1 d . . .
H2B H 0.4801 0.9228 0.6916 0.049 Uiso 1 1 calc R . .
H2C H 0.4582 0.9629 0.7074 0.049 Uiso 1 1 calc R . .
C2' C 0.4533(3) 0.92708(16) 0.2478(4) 0.0517(14) Uani 1 1 d . . .
H2'B H 0.4017 0.9380 0.2077 0.062 Uiso 1 1 calc R . .
H2'C H 0.4942 0.9294 0.2177 0.062 Uiso 1 1 calc R . .
C3' C 0.5951(3) 0.94958(12) 0.6246(3) 0.0326(10) Uani 1 1 d . . .
C3 C 0.5959(3) 0.94060(12) 0.3964(3) 0.0362(11) Uani 1 1 d . . .
C4' C 0.6227(3) 0.91666(11) 0.6610(3) 0.0316(10) Uani 1 1 d . . .
H4'A H 0.5850 0.8984 0.6597 0.038 Uiso 1 1 calc R . .
C4 C 0.6271(3) 0.91132(12) 0.4526(3) 0.0334(10) Uani 1 1 d . . .
H4A H 0.5909 0.8953 0.4657 0.040 Uiso 1 1 calc R . .
C5' C 0.7057(3) 0.91058(11) 0.6992(3) 0.0339(10) Uani 1 1 d . . .
H5'A H 0.7246 0.8881 0.7253 0.041 Uiso 1 1 calc R . .
C5 C 0.7092(3) 0.90585(12) 0.4885(3) 0.0338(10) Uani 1 1 d . . .
H5A H 0.7301 0.8859 0.5262 0.041 Uiso 1 1 calc R . .
C6' C 0.7621(3) 0.93652(12) 0.7003(3) 0.0314(10) Uani 1 1 d . . .
C6 C 0.7627(3) 0.92926(11) 0.4704(3) 0.0349(11) Uani 1 1 d . . .
C7' C 0.7347(3) 0.96988(12) 0.6640(3) 0.0368(11) Uani 1 1 d . . .
H7'A H 0.7727 0.9879 0.6648 0.044 Uiso 1 1 calc R . .
C7 C 0.7321(3) 0.95825(12) 0.4125(3) 0.0405(11) Uani 1 1 d . . .
H7A H 0.7682 0.9740 0.3984 0.049 Uiso 1 1 calc R . .
C8' C 0.6506(3) 0.97646(12) 0.6265(3) 0.0342(10) Uani 1 1 d . . .
H8'A H 0.6314 0.9991 0.6023 0.041 Uiso 1 1 calc R . .
C8 C 0.6489(3) 0.96338(12) 0.3767(3) 0.0394(11) Uani 1 1 d . . .
H8A H 0.6277 0.9830 0.3378 0.047 Uiso 1 1 calc R . .
C9' C 0.9118(3) 0.94836(13) 0.7572(3) 0.0369(11) Uani 1 1 d . . .
C9 C 0.9107(3) 0.94214(14) 0.5078(4) 0.0478(13) Uani 1 1 d . . .
C10' C 0.9915(3) 0.92851(12) 0.7969(3) 0.0351(10) Uani 1 1 d . . .
C10 C 0.9934(3) 0.92822(14) 0.5606(4) 0.0451(12) Uani 1 1 d . . .
C11' C 1.0639(3) 0.94554(13) 0.8105(4) 0.0443(12) Uani 1 1 d . . .
H11A H 1.0643 0.9697 0.7940 0.053 Uiso 1 1 calc R . .
C11 C 1.0589(3) 0.95227(15) 0.5829(4) 0.0484(13) Uani 1 1 d . . .
H11B H 1.0505 0.9764 0.5649 0.058 Uiso 1 1 calc R . .
C12' C 1.1377(3) 0.92695(15) 0.8491(4) 0.0493(13) Uani 1 1 d . . .
H12A H 1.1889 0.9380 0.8586 0.059 Uiso 1 1 calc R . .
C12 C 1.1361(3) 0.93953(16) 0.6322(4) 0.0546(14) Uani 1 1 d . . .
H12B H 1.1816 0.9551 0.6505 0.065 Uiso 1 1 calc R . .
C13' C 1.1328(3) 0.89194(15) 0.8729(4) 0.0489(13) Uani 1 1 d . . .
H13A H 1.1812 0.8787 0.9015 0.059 Uiso 1 1 calc R . .
C13 C 1.1466(4) 0.90401(16) 0.6545(5) 0.0607(16) Uani 1 1 d . . .
H13B H 1.1994 0.8948 0.6866 0.073 Uiso 1 1 calc R . .
C14' C 1.0577(3) 0.87661(13) 0.8548(3) 0.0387(11) Uani 1 1 d . . .
C14 C 1.0786(3) 0.88217(15) 0.6290(4) 0.0537(14) Uani 1 1 d . . .
C15' C 1.0520(3) 0.83850(14) 0.8784(3) 0.0422(12) Uani 1 1 d . . .
C15 C 1.0909(4) 0.84307(17) 0.6489(6) 0.071(2) Uani 1 1 d . . .
C16 C 1.0114(3) 0.78753(13) 0.6370(4) 0.0449(12) Uani 1 1 d . . .
C19' C 0.9130(3) 0.71655(13) 0.8409(3) 0.0432(12) Uani 1 1 d . . .
C17 C 1.0766(5) 0.7654(2) 0.6849(7) 0.113(4) Uani 1 1 d . . .
H17A H 1.1301 0.7747 0.7129 0.136 Uiso 1 1 calc R . .
C18' C 0.8575(3) 0.74186(13) 0.7926(4) 0.0491(13) Uani 1 1 d . . .
H18A H 0.8030 0.7351 0.7583 0.059 Uiso 1 1 calc R . .
C18 C 1.0612(4) 0.72934(19) 0.6905(7) 0.103(3) Uani 1 1 d . . .
H18B H 1.1056 0.7140 0.7205 0.124 Uiso 1 1 calc R . .
C19 C 0.9850(3) 0.71560(14) 0.6542(4) 0.0482(13) Uani 1 1 d . . .
C17' C 0.8807(3) 0.77701(13) 0.7937(4) 0.0489(13) Uani 1 1 d . . .
H19A H 0.8422 0.7939 0.7589 0.059 Uiso 1 1 calc R . .
C16' C 0.9582(3) 0.78760(12) 0.8441(3) 0.0386(11) Uani 1 1 d . . .
C20 C 0.9220(3) 0.73730(14) 0.6086(4) 0.0522(14) Uani 1 1 d . . .
H20A H 0.8683 0.7281 0.5822 0.063 Uiso 1 1 calc R . .
C20' C 0.9875(4) 0.72761(15) 0.8959(5) 0.0694(19) Uani 1 1 d . . .
H20B H 1.0240 0.7109 0.9344 0.083 Uiso 1 1 calc R . .
C21 C 0.9365(3) 0.77311(14) 0.6008(4) 0.0506(14) Uani 1 1 d . . .
H21A H 0.8919 0.7880 0.5687 0.061 Uiso 1 1 calc R . .
C21' C 1.0122(4) 0.76216(15) 0.8982(5) 0.078(2) Uani 1 1 d . . .
H21B H 1.0657 0.7689 0.9361 0.093 Uiso 1 1 calc R . .
C22 C 0.9693(4) 0.65328(15) 0.5549(4) 0.0582(16) Uani 1 1 d . . .
H22A H 1.0042 0.6686 0.5326 0.070 Uiso 1 1 calc R . .
H22B H 0.9914 0.6289 0.5607 0.070 Uiso 1 1 calc R . .
C22' C 0.8044(4) 0.66700(15) 0.8683(4) 0.0521(14) Uani 1 1 d . . .
H22C H 0.8240 0.6637 0.9349 0.063 Uiso 1 1 calc R . .
H22D H 0.7713 0.6889 0.8532 0.063 Uiso 1 1 calc R . .
C23 C 0.8839(4) 0.65345(14) 0.4869(4) 0.0527(15) Uani 1 1 d . . .
H23A H 0.8823 0.6410 0.4309 0.063 Uiso 1 1 calc R . .
H23B H 0.8653 0.6781 0.4707 0.063 Uiso 1 1 calc R . .
C23' C 0.7528(4) 0.63533(13) 0.8210(4) 0.0494(13) Uani 1 1 d . . .
H23C H 0.7015 0.6348 0.8343 0.059 Uiso 1 1 calc R . .
H23D H 0.7831 0.6131 0.8439 0.059 Uiso 1 1 calc R . .
C31' C 0.3721(3) 0.86169(14) 0.5818(4) 0.0499(14) Uani 1 1 d . . .
C31 C 0.3625(5) 0.83844(16) 0.3410(4) 0.0680(19) Uani 1 1 d . . .
C32' C 0.3291(4) 0.84836(17) 0.6340(4) 0.0657(17) Uani 1 1 d . . .
H32A H 0.2710 0.8463 0.5947 0.079 Uiso 1 1 calc R . .
H32B H 0.3321 0.8659 0.6818 0.079 Uiso 1 1 calc R . .
C32 C 0.2902(5) 0.82232(18) 0.3358(5) 0.088(3) Uani 1 1 d . . .
H32C H 0.2416 0.8358 0.3227 0.105 Uiso 1 1 calc R . .
C33' C 0.3546(5) 0.8150(2) 0.6771(5) 0.082(2) Uani 1 1 d . . .
H33A H 0.3264 0.8053 0.7136 0.099 Uiso 1 1 calc R . .
C33 C 0.2896(7) 0.7861(2) 0.3500(6) 0.111(4) Uani 1 1 d . . .
H33B H 0.2402 0.7749 0.3475 0.133 Uiso 1 1 calc R . .
C34' C 0.4176(5) 0.79671(18) 0.6675(5) 0.077(2) Uani 1 1 d . . .
H34A H 0.4320 0.7742 0.6955 0.093 Uiso 1 1 calc R . .
C34 C 0.3597(9) 0.7660(2) 0.3677(6) 0.124(4) Uani 1 1 d . . .
H34B H 0.3577 0.7411 0.3751 0.149 Uiso 1 1 calc R . .
C35' C 0.4603(4) 0.81060(15) 0.6176(4) 0.0654(18) Uani 1 1 d . . .
H35A H 0.5059 0.7983 0.6125 0.078 Uiso 1 1 calc R . .
C35 C 0.4309(8) 0.7816(2) 0.3745(6) 0.125(5) Uani 1 1 d . . .
H35B H 0.4794 0.7680 0.3881 0.150 Uiso 1 1 calc R . .
C36' C 0.4367(4) 0.84282(14) 0.5743(4) 0.0508(14) Uani 1 1 d . . .
H36A H 0.4659 0.8521 0.5385 0.061 Uiso 1 1 calc R . .
C36 C 0.4329(5) 0.81756(16) 0.3615(4) 0.082(2) Uani 1 1 d . . .
H36B H 0.4833 0.8285 0.3666 0.099 Uiso 1 1 calc R . .
C41 C 0.2715(3) 0.89856(14) 0.2432(3) 0.0453(12) Uani 1 1 d . . .
C41' C 0.2346(3) 0.90508(16) 0.4684(4) 0.0533(14) Uani 1 1 d . . .
C42 C 0.2334(3) 0.87706(14) 0.1675(3) 0.0450(12) Uani 1 1 d . . .
H42A H 0.2568 0.8550 0.1605 0.054 Uiso 1 1 calc R . .
C42' C 0.1872(4) 0.8744(2) 0.4483(4) 0.0711(19) Uani 1 1 d . . .
H42B H 0.2129 0.8521 0.4669 0.085 Uiso 1 1 calc R . .
C43 C 0.1611(3) 0.88851(15) 0.1030(4) 0.0496(13) Uani 1 1 d . . .
H43A H 0.1358 0.8746 0.0503 0.060 Uiso 1 1 calc R . .
C43' C 0.1073(5) 0.8754(3) 0.4040(5) 0.085(2) Uani 1 1 d . . .
H43B H 0.0772 0.8539 0.3898 0.102 Uiso 1 1 calc R . .
C44 C 0.1249(3) 0.91987(14) 0.1138(4) 0.0510(14) Uani 1 1 d . . .
H44A H 0.0751 0.9273 0.0689 0.061 Uiso 1 1 calc R . .
C44' C 0.0671(4) 0.9073(3) 0.3782(4) 0.090(3) Uani 1 1 d . . .
H44B H 0.0096 0.9078 0.3483 0.108 Uiso 1 1 calc R . .
C45 C 0.1611(3) 0.94049(14) 0.1900(4) 0.0488(13) Uani 1 1 d . . .
H45A H 0.1355 0.9616 0.1990 0.059 Uiso 1 1 calc R . .
C45' C 0.1132(4) 0.9393(2) 0.3968(4) 0.076(2) Uani 1 1 d . . .
H45B H 0.0869 0.9615 0.3794 0.091 Uiso 1 1 calc R . .
C46 C 0.2354(3) 0.92996(13) 0.2531(3) 0.0451(12) Uani 1 1 d . . .
H46A H 0.2618 0.9446 0.3039 0.054 Uiso 1 1 calc R . .
C46' C 0.1949(3) 0.93742(19) 0.4399(4) 0.0576(15) Uani 1 1 d . . .
H46B H 0.2262 0.9586 0.4511 0.069 Uiso 1 1 calc R . .
C51 C 0.7154(4) 0.63240(13) 0.4481(3) 0.0491(14) Uani 1 1 d . . .
C51' C 0.6496(3) 0.67148(15) 0.6613(4) 0.0514(14) Uani 1 1 d . . .
C52 C 0.6585(4) 0.60612(14) 0.4407(4) 0.0508(14) Uani 1 1 d . . .
H52A H 0.6736 0.5860 0.4790 0.061 Uiso 1 1 calc R . .
C52' C 0.5917(5) 0.6769(3) 0.7042(6) 0.098(3) Uani 1 1 d . . .
H52B H 0.5678 0.6535 0.7084 0.118 Uiso 1 1 calc R . .
H52C H 0.6224 0.6845 0.7672 0.118 Uiso 1 1 calc R . .
C53 C 0.5797(4) 0.60878(17) 0.3779(4) 0.0594(16) Uani 1 1 d . . .
H53A H 0.5417 0.5902 0.3723 0.071 Uiso 1 1 calc R . .
C53' C 0.5273(6) 0.7003(3) 0.6690(7) 0.118(4) Uani 1 1 d . . .
H53B H 0.4896 0.7038 0.6995 0.142 Uiso 1 1 calc R . .
C54 C 0.5566(5) 0.63807(18) 0.3243(4) 0.076(2) Uani 1 1 d . . .
H54A H 0.5021 0.6402 0.2828 0.091 Uiso 1 1 calc R . .
C54' C 0.5176(4) 0.7182(2) 0.5912(6) 0.080(2) Uani 1 1 d . . .
H54B H 0.4729 0.7340 0.5669 0.096 Uiso 1 1 calc R . .
C55 C 0.6128(5) 0.66482(18) 0.3305(4) 0.078(2) Uani 1 1 d . . .
H55A H 0.5966 0.6850 0.2923 0.094 Uiso 1 1 calc R . .
C55' C 0.5721(4) 0.7136(2) 0.5477(6) 0.079(2) Uani 1 1 d . . .
H55B H 0.5657 0.7263 0.4934 0.095 Uiso 1 1 calc R . .
C56 C 0.6926(4) 0.66250(16) 0.3918(4) 0.0647(17) Uani 1 1 d . . .
H56A H 0.7309 0.6808 0.3956 0.078 Uiso 1 1 calc R . .
C56' C 0.6370(4) 0.69037(17) 0.5830(5) 0.0653(17) Uani 1 1 d . . .
H56B H 0.6742 0.6874 0.5517 0.078 Uiso 1 1 calc R . .
C61 C 0.8510(4) 0.58543(13) 0.5366(3) 0.0462(13) Uani 1 1 d . . .
C61' C 0.6745(4) 0.59693(16) 0.6596(4) 0.0578(16) Uani 1 1 d . . .
C62 C 0.8321(4) 0.56608(14) 0.4572(4) 0.0552(15) Uani 1 1 d . . .
H62A H 0.7963 0.5758 0.4018 0.066 Uiso 1 1 calc R . .
C62' C 0.5906(4) 0.5955(2) 0.6060(5) 0.073(2) Uani 1 1 d . . .
H62B H 0.5604 0.6168 0.5877 0.088 Uiso 1 1 calc R . .
C63 C 0.8648(4) 0.53275(15) 0.4577(4) 0.0626(17) Uani 1 1 d . . .
H63A H 0.8511 0.5195 0.4030 0.075 Uiso 1 1 calc R . .
C63' C 0.5524(5) 0.5633(3) 0.5803(5) 0.085(2) Uani 1 1 d . . .
H63B H 0.4966 0.5621 0.5421 0.102 Uiso 1 1 calc R . .
C64 C 0.9172(4) 0.51877(14) 0.5378(4) 0.0580(16) Uani 1 1 d . . .
H64A H 0.9415 0.4963 0.5376 0.070 Uiso 1 1 calc R . .
C64' C 0.5972(7) 0.5328(2) 0.6113(6) 0.094(3) Uani 1 1 d . . .
H64B H 0.5705 0.5105 0.5965 0.113 Uiso 1 1 calc R . .
C65 C 0.9349(4) 0.53725(14) 0.6186(4) 0.0546(15) Uani 1 1 d . . .
H65A H 0.9697 0.5272 0.6741 0.066 Uiso 1 1 calc R . .
C65' C 0.6786(6) 0.5334(2) 0.6625(5) 0.080(2) Uani 1 1 d . . .
H65B H 0.7079 0.5120 0.6819 0.096 Uiso 1 1 calc R . .
C66 C 0.9009(3) 0.57071(13) 0.6175(4) 0.0465(13) Uani 1 1 d . . .
H66A H 0.9121 0.5834 0.6726 0.056 Uiso 1 1 calc R . .
C66' C 0.7183(5) 0.56606(16) 0.6861(4) 0.0669(18) Uani 1 1 d . . .
H66B H 0.7751 0.5669 0.7203 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
P1 Rh1 P2 96.40(6) . . ?
P1 Rh1 S2 176.78(5) . . ?
P2 Rh1 S2 85.58(5) . . ?
P1 Rh1 S1 85.77(6) . . ?
P2 Rh1 S1 168.80(5) . . ?
S2 Rh1 S1 92.77(5) . . ?
P3 Rh2 P4 97.94(5) . . ?
P3 Rh2 S4 171.00(5) . . ?
P4 Rh2 S4 85.36(5) . . ?
P3 Rh2 S3 85.48(5) . . ?
P4 Rh2 S3 175.67(5) . . ?
S4 Rh2 S3 90.87(5) . . ?
C3 S1 C2' 101.8(2) . . ?
C3 S1 Rh1 110.63(16) . . ?
C2' S1 Rh1 104.8(2) . . ?
C3' S2 C2 100.8(2) . . ?
C3' S2 Rh1 112.52(15) . . ?
C2 S2 Rh1 105.54(16) . . ?
C19 S3 C22 100.5(3) . . ?
C19 S3 Rh2 112.90(19) . . ?
C22 S3 Rh2 105.5(2) . . ?
C19' S4 C22' 102.5(3) . . ?
C19' S4 Rh2 110.47(17) . . ?
C22' S4 Rh2 107.31(19) . . ?
C41 P1 C31 104.5(3) . . ?
C41 P1 C1' 102.4(3) . . ?
C31 P1 C1' 102.2(3) . . ?
C41 P1 Rh1 117.45(17) . . ?
C31 P1 Rh1 121.80(19) . . ?
C1' P1 Rh1 105.77(19) . . ?
C41' P2 C31' 107.1(3) . . ?
C41' P2 C1 101.3(3) . . ?
C31' P2 C1 103.5(2) . . ?
C41' P2 Rh1 119.15(18) . . ?
C31' P2 Rh1 116.2(2) . . ?
C1 P2 Rh1 107.38(18) . . ?
C51 P3 C61 104.7(2) . . ?
C51 P3 C23 104.7(3) . . ?
C61 P3 C23 99.8(3) . . ?
C51 P3 Rh2 124.30(17) . . ?
C61 P3 Rh2 113.76(17) . . ?
C23 P3 Rh2 106.5(2) . . ?
C51' P4 C61' 103.6(3) . . ?
C51' P4 C23' 104.2(3) . . ?
C61' P4 C23' 100.4(2) . . ?
C51' P4 Rh2 114.65(18) . . ?
C61' P4 Rh2 124.6(2) . . ?
C23' P4 Rh2 106.8(2) . . ?
C9 N1 C6 127.0(4) . . ?
C9' N1' C6' 128.7(4) . . ?
C15' N2' C16' 128.3(4) . . ?
C15 N2 C16 128.3(5) . . ?
C14' N3' C10' 116.6(4) . . ?
C14 N3 C10 117.9(4) . . ?
C2 C1 P2 109.2(4) . . ?
C2' C1' P1 107.4(4) . . ?
C1 C2 S2 108.3(3) . . ?
C1' C2' S1 111.6(4) . . ?
C4' C3' C8' 120.4(4) . . ?
C4' C3' S2 121.6(4) . . ?
C8' C3' S2 118.0(3) . . ?
C8 C3 C4 119.5(4) . . ?
C8 C3 S1 119.2(4) . . ?
C4 C3 S1 121.2(4) . . ?
C5' C4' C3' 119.4(4) . . ?
C5 C4 C3 120.1(4) . . ?
C4' C5' C6' 121.4(4) . . ?
C4 C5 C6 120.4(4) . . ?
C5' C6' C7' 119.5(4) . . ?
C5' C6' N1' 117.0(4) . . ?
C7' C6' N1' 123.5(4) . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 N1 116.8(4) . . ?
C7 C6 N1 123.2(4) . . ?
C6' C7' C8' 119.4(4) . . ?
C8 C7 C6 118.9(5) . . ?
C3' C8' C7' 119.9(4) . . ?
C7 C8 C3 121.2(4) . . ?
O1' C9' N1' 125.7(4) . . ?
O1' C9' C10' 120.9(4) . . ?
N1' C9' C10' 113.3(4) . . ?
O1 C9 N1 124.0(5) . . ?
O1 C9 C10 121.0(5) . . ?
N1 C9 C10 115.0(4) . . ?
N3' C10' C11' 123.3(4) . . ?
N3' C10' C9' 116.7(4) . . ?
C11' C10' C9' 119.9(4) . . ?
N3 C10 C11 123.0(5) . . ?
N3 C10 C9 119.8(4) . . ?
C11 C10 C9 117.2(5) . . ?
C10' C11' C12' 119.4(5) . . ?
C12 C11 C10 117.6(5) . . ?
C13' C12' C11' 117.4(5) . . ?
C13 C12 C11 119.7(5) . . ?
C14' C13' C12' 119.5(5) . . ?
C14 C13 C12 118.7(6) . . ?
N3' C14' C13' 123.7(5) . . ?
N3' C14' C15' 116.5(4) . . ?
C13' C14' C15' 119.8(5) . . ?
N3 C14 C13 123.1(5) . . ?
N3 C14 C15 118.3(5) . . ?
C13 C14 C15 118.6(5) . . ?
O2' C15' N2' 124.7(5) . . ?
O2' C15' C14' 119.4(5) . . ?
N2' C15' C14' 115.9(4) . . ?
O2 C15 N2 124.8(6) . . ?
O2 C15 C14 120.8(6) . . ?
N2 C15 C14 114.4(5) . . ?
C21 C16 C17 118.2(5) . . ?
C21 C16 N2 119.1(5) . . ?
C17 C16 N2 122.7(5) . . ?
C20' C19' C18' 118.0(5) . . ?
C20' C19' S4 119.5(4) . . ?
C18' C19' S4 122.5(4) . . ?
C18 C17 C16 118.6(6) . . ?
C19' C18' C17' 120.6(5) . . ?
C19 C18 C17 122.0(6) . . ?
C18 C19 C20 119.1(5) . . ?
C18 C19 S3 117.6(4) . . ?
C20 C19 S3 123.3(4) . . ?
C16' C17' C18' 120.9(5) . . ?
C17' C16' N2' 118.4(4) . . ?
C17' C16' C21' 118.0(5) . . ?
N2' C16' C21' 123.6(5) . . ?
C19 C20 C21 119.7(5) . . ?
C19' C20' C21' 122.3(5) . . ?
C16 C21 C20 122.5(5) . . ?
C20' C21' C16' 119.8(6) . . ?
C23 C22 S3 112.1(4) . . ?
C23' C22' S4 108.4(4) . . ?
C22 C23 P3 108.7(4) . . ?
C22' C23' P4 109.6(3) . . ?
C36' C31' C32' 119.6(5) . . ?
C36' C31' P2 119.1(4) . . ?
C32' C31' P2 121.3(5) . . ?
C32 C31 C36 118.5(7) . . ?
C32 C31 P1 122.2(6) . . ?
C36 C31 P1 119.3(6) . . ?
C31' C32' C33' 117.3(7) . . ?
C31 C32 C33 119.0(9) . . ?
C34' C33' C32' 122.0(7) . . ?
C34 C33 C32 121.1(10) . . ?
C33' C34' C35' 119.9(6) . . ?
C35 C34 C33 120.2(8) . . ?
C34' C35' C36' 119.5(7) . . ?
C34 C35 C36 119.5(10) . . ?
C31' C36' C35' 121.7(6) . . ?
C35 C36 C31 121.7(10) . . ?
C46 C41 C42 119.6(5) . . ?
C46 C41 P1 119.6(4) . . ?
C42 C41 P1 120.7(4) . . ?
C42' C41' C46' 117.7(6) . . ?
C42' C41' P2 122.7(5) . . ?
C46' C41' P2 119.5(4) . . ?
C43 C42 C41 118.7(5) . . ?
C43' C42' C41' 121.9(8) . . ?
C44 C43 C42 121.2(5) . . ?
C42' C43' C44' 120.8(8) . . ?
C43 C44 C45 119.9(5) . . ?
C43' C44' C45' 119.3(6) . . ?
C44 C45 C46 119.2(5) . . ?
C46' C45' C44' 118.6(8) . . ?
C41 C46 C45 121.2(5) . . ?
C45' C46' C41' 121.7(7) . . ?
C52 C51 C56 119.4(6) . . ?
C52 C51 P3 121.3(4) . . ?
C56 C51 P3 119.0(5) . . ?
C56' C51' C52' 115.9(6) . . ?
C56' C51' P4 120.3(5) . . ?
C52' C51' P4 123.5(5) . . ?
C51 C52 C53 120.9(5) . . ?
C53' C52' C51' 121.2(7) . . ?
C54 C53 C52 120.1(7) . . ?
C54' C53' C52' 120.4(7) . . ?
C53 C54 C55 119.9(7) . . ?
C53' C54' C55' 120.0(7) . . ?
C54 C55 C56 121.0(6) . . ?
C54' C55' C56' 119.8(7) . . ?
C55 C56 C51 118.6(6) . . ?
C51' C56' C55' 122.7(6) . . ?
C66 C61 C62 119.4(5) . . ?
C66 C61 P3 118.7(4) . . ?
C62 C61 P3 121.8(4) . . ?
C66' C61' C62' 119.9(6) . . ?
C66' C61' P4 117.5(5) . . ?
C62' C61' P4 122.6(5) . . ?
C63 C62 C61 120.6(5) . . ?
C63' C62' C61' 120.2(8) . . ?
C64 C63 C62 119.8(5) . . ?
C62' C63' C64' 118.4(8) . . ?
C63 C64 C65 120.5(5) . . ?
C65' C64' C63' 122.4(8) . . ?
C64 C65 C66 119.2(5) . . ?
C64' C65' C66' 119.3(8) . . ?
C61 C66 C65 120.4(5) . . ?
C61' C66' C65' 119.7(8) . . ?
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 P1 2.2404(14) . ?
Rh1 P2 2.2402(15) . ?
Rh1 S2 2.3558(12) . ?
Rh1 S1 2.3636(14) . ?
Rh2 P3 2.2453(14) . ?
Rh2 P4 2.2474(16) . ?
Rh2 S4 2.3414(14) . ?
Rh2 S3 2.3624(16) . ?
S1 C3 1.784(5) . ?
S1 C2' 1.825(5) . ?
S2 C3' 1.791(5) . ?
S2 C2 1.839(5) . ?
S3 C19 1.795(5) . ?
S3 C22 1.830(6) . ?
S4 C19' 1.772(5) . ?
S4 C22' 1.824(6) . ?
P1 C41 1.826(5) . ?
P1 C31 1.828(6) . ?
P1 C1' 1.853(7) . ?
P2 C41' 1.826(6) . ?
P2 C31' 1.827(5) . ?
P2 C1 1.844(5) . ?
P3 C51 1.829(6) . ?
P3 C61 1.831(5) . ?
P3 C23 1.835(6) . ?
P4 C51' 1.797(6) . ?
P4 C61' 1.834(6) . ?
P4 C23' 1.843(5) . ?
O1' C9' 1.218(6) . ?
O1 C9 1.204(6) . ?
O2' C15' 1.242(6) . ?
O2 C15 1.207(7) . ?
N1 C9 1.363(6) . ?
N1 C6 1.419(6) . ?
N1' C9' 1.359(6) . ?
N1' C6' 1.404(6) . ?
N2' C15' 1.331(7) . ?
N2' C16' 1.405(6) . ?
N2 C15 1.352(7) . ?
N2 C16 1.412(6) . ?
N3' C14' 1.346(6) . ?
N3' C10' 1.354(6) . ?
N3 C14 1.338(7) . ?
N3 C10 1.345(6) . ?
C1 C2 1.511(7) . ?
C1' C2' 1.494(9) . ?
C3' C4' 1.384(6) . ?
C3' C8' 1.398(6) . ?
C3 C8 1.377(7) . ?
C3 C4 1.402(6) . ?
C4' C5' 1.381(7) . ?
C4 C5 1.362(7) . ?
C5' C6' 1.387(6) . ?
C5 C6 1.388(7) . ?
C6' C7' 1.398(6) . ?
C6 C7 1.405(7) . ?
C7' C8' 1.400(7) . ?
C7 C8 1.377(7) . ?
C9' C10' 1.512(7) . ?
C9 C10 1.488(8) . ?
C10' C11' 1.368(7) . ?
C10 C11 1.407(7) . ?
C11' C12' 1.406(8) . ?
C11 C12 1.386(8) . ?
C12' C13' 1.386(8) . ?
C12 C13 1.384(8) . ?
C13' C14' 1.370(7) . ?
C13 C14 1.386(8) . ?
C14' C15' 1.500(7) . ?
C14 C15 1.511(8) . ?
C16 C21 1.346(7) . ?
C16 C17 1.402(9) . ?
C19' C20' 1.352(8) . ?
C19' C18' 1.385(7) . ?
C17 C18 1.398(10) . ?
C18' C17' 1.388(7) . ?
C18 C19 1.355(9) . ?
C19 C20 1.359(7) . ?
C17' C16' 1.368(7) . ?
C16' C21' 1.406(7) . ?
C20 C21 1.391(7) . ?
C20' C21' 1.372(9) . ?
C22 C23 1.501(9) . ?
C22' C23' 1.526(8) . ?
C31' C36' 1.375(8) . ?
C31' C32' 1.388(9) . ?
C31 C32 1.380(11) . ?
C31 C36 1.401(10) . ?
C32' C33' 1.427(10) . ?
C32 C33 1.389(10) . ?
C33' C34' 1.352(11) . ?
C33 C34 1.386(15) . ?
C34' C35' 1.364(11) . ?
C34 C35 1.348(16) . ?
C35' C36' 1.385(8) . ?
C35 C36 1.375(11) . ?
C41 C46 1.379(7) . ?
C41 C42 1.402(7) . ?
C41' C42' 1.398(8) . ?
C41' C46' 1.400(9) . ?
C42 C43 1.383(7) . ?
C42' C43' 1.325(10) . ?
C43 C44 1.382(8) . ?
C43' C44' 1.382(12) . ?
C44 C45 1.382(7) . ?
C44' C45' 1.428(12) . ?
C45 C46 1.387(7) . ?
C45' C46' 1.351(9) . ?
C51 C52 1.381(8) . ?
C51 C56 1.411(8) . ?
C51' C56' 1.373(8) . ?
C51' C52' 1.413(9) . ?
C52 C53 1.390(8) . ?
C52' C53' 1.386(11) . ?
C53 C54 1.364(9) . ?
C53' C54' 1.356(12) . ?
C54 C55 1.390(11) . ?
C54' C55' 1.364(10) . ?
C55 C56 1.392(9) . ?
C55' C56' 1.388(9) . ?
C61 C66 1.381(7) . ?
C61 C62 1.384(7) . ?
C61' C66' 1.377(9) . ?
C61' C62' 1.414(9) . ?
C62 C63 1.383(8) . ?
C62' C63' 1.378(10) . ?
C63 C64 1.376(9) . ?
C63' C64' 1.385(12) . ?
C64 C65 1.387(9) . ?
C64' C65' 1.367(12) . ?
C65 C66 1.395(7) . ?
C65' C66' 1.400(9) . ?
