#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:29:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179248 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316823.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_4316823
loop_
_publ_author_name
'Thomas Riis-Johannessen'
'Kurt Schenk'
'Kay Severin'
_publ_section_title
;
 Turn-Off-and-On: Chemosensing Ensembles for Sensing Chloride in Water by
 Fluorescence Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9546
_journal_page_last               9553
_journal_paper_doi               10.1021/ic1012878
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H29 N4 O7 Rh S2'
_chemical_formula_weight         724.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Thomas Riis-Johannessen'
_audit_contact_author_address
;
   Thomas Riis-Johannessen
   LCS, ISIC,
   EPFL
   CH-1015 Lauasanne
   Suisse
;
_audit_contact_author_email      thomas.riis-johannessen@epfl.ch
_audit_contact_author_fax        '+41 21 693 9305'
_audit_contact_author_phone      '+41 21 693 9312'
_audit_creation_date             09-10-15
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.122(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4381(15)
_cell_length_b                   11.4858(7)
_cell_length_c                   17.6243(14)
_cell_measurement_reflns_used    13435
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.20
_cell_volume                     2961.6(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 180 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17903
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.20
_diffrn_source_current           43
_diffrn_source_power             2.37
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3519
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012878_si_001_1.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316823
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh -0.07488(2) 1.13498(4) 0.72040(2) 0.02518(10) Uani 1 1 d D . .
N11 N -0.0418(2) 1.2146(4) 0.8402(2) 0.0323(9) Uani 1 1 d . . .
C12 C 0.0127(3) 1.1530(4) 0.9091(3) 0.0293(11) Uani 1 1 d . . .
C13 C 0.0286(3) 1.1819(5) 0.9904(3) 0.0392(13) Uani 1 1 d . . .
H13 H 0.0646 1.1350 1.0367 0.047 Uiso 1 1 calc R . .
C14 C -0.0109(4) 1.2833(6) 1.0014(3) 0.0500(15) Uani 1 1 d . . .
H14 H -0.0019 1.3054 1.0554 0.060 Uiso 1 1 calc R . .
C15 C -0.0631(4) 1.3504(6) 0.9319(3) 0.0561(17) Uani 1 1 d . . .
H15 H -0.0878 1.4202 0.9386 0.067 Uiso 1 1 calc R . .
C16 C -0.0790(4) 1.3133(5) 0.8514(3) 0.0458(14) Uani 1 1 d . . .
H16 H -0.1162 1.3578 0.8041 0.055 Uiso 1 1 calc R . .
N21 N 0.0299(2) 1.0314(3) 0.8075(2) 0.0269(9) Uani 1 1 d . . .
C22 C 0.0569(3) 1.0514(4) 0.8909(3) 0.0269(10) Uani 1 1 d . . .
N23 N 0.1232(2) 0.9929(3) 0.9540(2) 0.0280(9) Uani 1 1 d . . .
C24 C 0.1664(3) 0.9126(4) 0.9318(2) 0.0260(10) Uani 1 1 d . . .
C25 C 0.1313(3) 0.8802(4) 0.8444(2) 0.0261(10) Uani 1 1 d . . .
N26 N 0.0650(3) 0.9416(3) 0.7844(2) 0.0281(9) Uani 1 1 d . . .
C31 C 0.1602(3) 0.7770(4) 0.8123(3) 0.0277(10) Uani 1 1 d . . .
C32 C 0.1685(3) 0.7851(4) 0.7372(3) 0.0271(10) Uani 1 1 d . . .
H32 H 0.1605 0.8569 0.7103 0.032 Uiso 1 1 calc R . .
C33 C 0.1883(3) 0.6886(4) 0.7022(3) 0.0284(10) Uani 1 1 d . A .
C34 C 0.1997(3) 0.5816(5) 0.7417(3) 0.0384(13) Uani 1 1 d . . .
H34 H 0.2125 0.5161 0.7180 0.046 Uiso 1 1 calc R . .
C35 C 0.1922(3) 0.5715(5) 0.8171(3) 0.0398(12) Uani 1 1 d . . .
H35 H 0.2002 0.4995 0.8437 0.048 Uiso 1 1 calc R . .
S1 S 0.20145(10) 0.70280(14) 0.60758(8) 0.0442(3) Uani 1 1 d D . .
O1A O 0.2746(7) 0.6226(11) 0.6200(6) 0.057(3) Uani 0.45 1 d PDU A 1
O2A O 0.2158(9) 0.8213(8) 0.5977(7) 0.053(3) Uani 0.45 1 d PDU A 1
O3A O 0.1124(5) 0.6582(10) 0.5395(5) 0.040(2) Uani 0.45 1 d PDU A 1
O1B O 0.1685(10) 0.8222(10) 0.5772(8) 0.045(3) Uani 0.35 1 d PDU A 2
O2B O 0.2993(7) 0.6961(17) 0.6335(9) 0.074(4) Uani 0.35 1 d PDU A 2
O3B O 0.1487(10) 0.6177(12) 0.5470(9) 0.064(4) Uani 0.35 1 d PDU A 2
O1C O 0.2262(18) 0.5904(14) 0.5907(17) 0.071(6) Uani 0.20 1 d PDU A 3
O2C O 0.2787(14) 0.784(2) 0.6337(13) 0.060(5) Uani 0.20 1 d PDU A 3
O3C O 0.1163(11) 0.749(2) 0.5504(11) 0.056(4) Uani 0.20 1 d PDU A 3
C36 C 0.1728(3) 0.6688(4) 0.8522(3) 0.0358(12) Uani 1 1 d . . .
H36 H 0.1681 0.6621 0.9026 0.043 Uiso 1 1 calc R . .
C41 C 0.2536(3) 0.8679(5) 1.0007(2) 0.0264(9) Uani 1 1 d . . .
C42 C 0.2617(3) 0.8481(4) 1.0819(2) 0.0295(11) Uani 1 1 d . . .
H42 H 0.2108 0.8531 1.0918 0.035 Uiso 1 1 calc R . .
C43 C 0.3469(3) 0.8207(4) 1.1477(3) 0.0283(10) Uani 1 1 d . B .
C44 C 0.4231(3) 0.8143(5) 1.1349(3) 0.0364(12) Uani 1 1 d . . .
H44 H 0.4797 0.7966 1.1800 0.044 Uiso 1 1 calc R . .
C45 C 0.4151(3) 0.8345(5) 1.0535(3) 0.0424(14) Uani 1 1 d . . .
H45 H 0.4664 0.8309 1.0444 0.051 Uiso 1 1 calc R . .
C46 C 0.3300(3) 0.8600(5) 0.9865(3) 0.0352(10) Uani 1 1 d . . .
H46 H 0.3241 0.8719 0.9320 0.042 Uiso 1 1 calc R . .
S2 S 0.35778(9) 0.79714(15) 1.25164(8) 0.0443(4) Uani 1 1 d D . .
O4A O 0.4511(5) 0.7605(11) 1.3024(4) 0.076(4) Uani 0.624(10) 1 d PDU B 1
O5A O 0.2942(5) 0.6962(7) 1.2361(4) 0.073(3) Uani 0.624(10) 1 d PDU B 1
O6A O 0.3292(5) 0.8972(6) 1.2764(4) 0.050(2) Uani 0.624(10) 1 d PDU B 1
O4B O 0.4123(10) 0.9032(8) 1.3015(6) 0.068(5) Uani 0.376(10) 1 d PDU B 2
O5B O 0.4035(9) 0.6952(9) 1.2893(7) 0.050(4) Uani 0.376(10) 1 d PDU B 2
O6B O 0.2673(7) 0.8071(14) 1.2477(7) 0.078(6) Uani 0.376(10) 1 d PDU B 2
C51 C -0.0525(4) 1.2719(5) 0.6496(3) 0.0413(13) Uani 1 1 d . . .
C52 C -0.1485(3) 1.2629(5) 0.6232(3) 0.0364(12) Uani 1 1 d . . .
C53 C -0.1759(3) 1.1511(5) 0.5877(3) 0.0361(12) Uani 1 1 d . . .
C54 C -0.0978(4) 1.0874(5) 0.5941(3) 0.0374(12) Uani 1 1 d . . .
C55 C -0.0222(3) 1.1657(5) 0.6309(3) 0.0380(13) Uani 1 1 d . . .
C56 C 0.0053(5) 1.3781(7) 0.6866(4) 0.078(2) Uani 1 1 d . . .
H56A H 0.0080 1.4226 0.6417 0.116 Uiso 1 1 calc R . .
H56B H 0.0659 1.3549 0.7268 0.116 Uiso 1 1 calc R . .
H56C H -0.0211 1.4247 0.7149 0.116 Uiso 1 1 calc R . .
C57 C -0.2106(4) 1.3576(7) 0.6227(4) 0.0632(17) Uani 1 1 d . . .
H57A H -0.1755 1.4171 0.6624 0.095 Uiso 1 1 calc R . .
H57B H -0.2547 1.3264 0.6388 0.095 Uiso 1 1 calc R . .
H57C H -0.2416 1.3904 0.5665 0.095 Uiso 1 1 calc R . .
C58 C -0.2711(4) 1.1044(7) 0.5510(3) 0.063(2) Uani 1 1 d . . .
H58A H -0.3019 1.1369 0.5811 0.095 Uiso 1 1 calc R . .
H58B H -0.2691 1.0212 0.5566 0.095 Uiso 1 1 calc R . .
H58C H -0.3035 1.1251 0.4918 0.095 Uiso 1 1 calc R . .
C59 C -0.0977(5) 0.9680(6) 0.5615(4) 0.0677(19) Uani 1 1 d . . .
H59A H -0.1161 0.9715 0.5014 0.102 Uiso 1 1 calc R . .
H59B H -0.1397 0.9198 0.5714 0.102 Uiso 1 1 calc R . .
H59C H -0.0374 0.9357 0.5905 0.102 Uiso 1 1 calc R . .
C60 C 0.0736(4) 1.1399(8) 0.6454(4) 0.0656(17) Uani 1 1 d . . .
H60A H 0.1165 1.1777 0.6967 0.098 Uiso 1 1 calc R . .
H60B H 0.0816 1.1682 0.5980 0.098 Uiso 1 1 calc R . .
H60C H 0.0838 1.0573 0.6508 0.098 Uiso 1 1 calc R . .
O7 O -0.1570(3) 1.0295(4) 0.7621(3) 0.0531(11) Uani 1 1 d D . .
H61 H -0.206(2) 1.061(2) 0.760(4) 0.080 Uiso 1 1 d D . .
H62 H -0.176(3) 0.963(2) 0.736(3) 0.080 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0260
1 0 -1 0.0200
1 -1 0 0.0540
-1 1 0 0.0490
1 1 0 0.0510
-1 -1 0 0.0420
1 2 -8 0.0500
-5 -1 8 0.0410
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
N21 Rh1 N11 76.30(14) . . ?
N21 Rh1 C51 123.04(18) . . ?
N11 Rh1 C51 103.19(19) . . ?
N21 Rh1 C55 99.20(16) . . ?
N11 Rh1 C55 130.65(18) . . ?
C51 Rh1 C55 38.5(2) . . ?
N21 Rh1 C54 108.27(17) . . ?
N11 Rh1 C54 168.23(19) . . ?
C51 Rh1 C54 65.1(2) . . ?
C55 Rh1 C54 38.81(19) . . ?
N21 Rh1 C52 161.80(17) . . ?
N11 Rh1 C52 106.94(17) . . ?
C51 Rh1 C52 38.9(2) . . ?
C55 Rh1 C52 64.77(19) . . ?
C54 Rh1 C52 65.3(2) . . ?
N21 Rh1 C53 144.32(18) . . ?
N11 Rh1 C53 138.97(18) . . ?
C51 Rh1 C53 63.91(19) . . ?
C55 Rh1 C53 63.99(18) . . ?
C54 Rh1 C53 38.79(19) . . ?
C52 Rh1 C53 38.0(2) . . ?
N21 Rh1 O7 82.25(15) . . ?
N11 Rh1 O7 79.73(17) . . ?
C51 Rh1 O7 154.65(18) . . ?
C55 Rh1 O7 149.28(18) . . ?
C54 Rh1 O7 111.38(19) . . ?
C52 Rh1 O7 115.90(18) . . ?
C53 Rh1 O7 97.09(18) . . ?
C12 N11 C16 118.4(4) . . ?
C12 N11 Rh1 115.8(3) . . ?
C16 N11 Rh1 125.4(3) . . ?
N11 C12 C13 123.3(4) . . ?
N11 C12 C22 114.3(4) . . ?
C13 C12 C22 122.4(4) . . ?
C12 C13 C14 117.9(5) . . ?
C15 C14 C13 119.4(5) . . ?
C14 C15 C16 119.4(5) . . ?
N11 C16 C15 121.5(5) . . ?
N26 N21 C22 119.5(4) . . ?
N26 N21 Rh1 123.0(3) . . ?
C22 N21 Rh1 117.2(3) . . ?
N23 C22 N21 124.2(4) . . ?
N23 C22 C12 120.8(4) . . ?
N21 C22 C12 114.7(4) . . ?
C24 N23 C22 116.7(4) . . ?
N23 C24 C25 119.5(4) . . ?
N23 C24 C41 116.5(3) . . ?
C25 C24 C41 123.9(4) . . ?
N26 C25 C24 120.3(4) . . ?
N26 C25 C31 114.3(3) . . ?
C24 C25 C31 125.3(4) . . ?
C25 N26 N21 118.8(4) . . ?
C32 C31 C36 118.8(4) . . ?
C32 C31 C25 119.7(4) . . ?
C36 C31 C25 121.3(4) . . ?
C33 C32 C31 121.1(4) . . ?
C32 C33 C34 119.7(4) . . ?
C32 C33 S1 120.0(4) . . ?
C34 C33 S1 120.4(4) . . ?
C33 C34 C35 120.2(5) . . ?
C36 C35 C34 119.9(5) . . ?
O3C S1 O2A 73.2(10) . . ?
O3C S1 O3B 69.8(10) . . ?
O2A S1 O3B 130.9(8) . . ?
O3C S1 O1C 118.8(12) . . ?
O2A S1 O1C 140.4(11) . . ?
O3B S1 O1C 49.6(10) . . ?
O3C S1 O1A 146.7(9) . . ?
O2A S1 O1A 117.4(7) . . ?
O3B S1 O1A 81.7(7) . . ?
O1C S1 O1A 32.8(9) . . ?
O3C S1 O2B 147.0(11) . . ?
O2A S1 O2B 82.3(8) . . ?
O3B S1 O2B 114.2(8) . . ?
O1C S1 O2B 68.8(10) . . ?
O1A S1 O2B 36.9(7) . . ?
O3C S1 O2C 114.6(12) . . ?
O2A S1 O2C 41.7(9) . . ?
O3B S1 O2C 145.1(10) . . ?
O1C S1 O2C 110.7(11) . . ?
O1A S1 O2C 79.6(10) . . ?
O2B S1 O2C 42.8(9) . . ?
O3C S1 O1B 46.2(10) . . ?
O2A S1 O1B 27.5(5) . . ?
O3B S1 O1B 111.7(8) . . ?
O1C S1 O1B 148.7(12) . . ?
O1A S1 O1B 141.6(7) . . ?
O2B S1 O1B 109.3(8) . . ?
O2C S1 O1B 69.2(10) . . ?
O3C S1 O3A 42.7(10) . . ?
O2A S1 O3A 112.9(6) . . ?
O3B S1 O3A 28.4(6) . . ?
O1C S1 O3A 78.0(10) . . ?
O1A S1 O3A 110.1(6) . . ?
O2B S1 O3A 140.2(7) . . ?
O2C S1 O3A 149.0(10) . . ?
O1B S1 O3A 88.0(7) . . ?
O3C S1 C33 101.6(8) . . ?
O2A S1 C33 107.6(5) . . ?
O3B S1 C33 110.3(7) . . ?
O1C S1 C33 106.3(11) . . ?
O1A S1 C33 104.3(4) . . ?
O2B S1 C33 106.8(6) . . ?
O2C S1 C33 102.7(8) . . ?
O1B S1 C33 104.0(5) . . ?
O3A S1 C33 103.1(4) . . ?
C35 C36 C31 120.4(4) . . ?
C46 C41 C42 120.2(4) . . ?
C46 C41 C24 119.3(4) . . ?
C42 C41 C24 120.1(4) . . ?
C43 C42 C41 118.8(4) . . ?
C44 C43 C42 121.7(4) . . ?
C44 C43 S2 119.4(3) . . ?
C42 C43 S2 119.0(3) . . ?
C43 C44 C45 119.6(4) . . ?
C46 C45 C44 119.6(4) . . ?
C45 C46 C41 120.1(4) . . ?
O6A S2 O5B 137.5(5) . . ?
O6A S2 O4A 117.6(5) . . ?
O5B S2 O4A 42.7(5) . . ?
O6A S2 O6B 57.7(6) . . ?
O5B S2 O6B 114.0(8) . . ?
O4A S2 O6B 145.5(5) . . ?
O6A S2 O5A 113.0(4) . . ?
O5B S2 O5A 67.3(6) . . ?
O4A S2 O5A 110.1(6) . . ?
O6B S2 O5A 56.1(6) . . ?
O6A S2 O4B 49.6(5) . . ?
O5B S2 O4B 110.5(7) . . ?
O4A S2 O4B 72.3(7) . . ?
O6B S2 O4B 106.4(8) . . ?
O5A S2 O4B 153.7(5) . . ?
O6A S2 C43 108.0(3) . . ?
O5B S2 C43 113.6(5) . . ?
O4A S2 C43 105.2(3) . . ?
O6B S2 C43 108.4(4) . . ?
O5A S2 C43 101.3(3) . . ?
O4B S2 C43 103.2(4) . . ?
C55 C51 C52 108.4(5) . . ?
C55 C51 C56 125.6(5) . . ?
C52 C51 C56 125.9(6) . . ?
C55 C51 Rh1 71.0(3) . . ?
C52 C51 Rh1 71.3(3) . . ?
C56 C51 Rh1 126.0(4) . . ?
C53 C52 C51 107.0(5) . . ?
C53 C52 C57 125.7(5) . . ?
C51 C52 C57 126.9(6) . . ?
C53 C52 Rh1 71.5(3) . . ?
C51 C52 Rh1 69.8(3) . . ?
C57 C52 Rh1 129.5(4) . . ?
C52 C53 C54 109.6(4) . . ?
C52 C53 C58 125.4(5) . . ?
C54 C53 C58 125.0(5) . . ?
C52 C53 Rh1 70.5(2) . . ?
C54 C53 Rh1 69.8(2) . . ?
C58 C53 Rh1 124.8(3) . . ?
C55 C54 C53 106.1(5) . . ?
C55 C54 C59 127.0(5) . . ?
C53 C54 C59 126.7(5) . . ?
C55 C54 Rh1 70.5(3) . . ?
C53 C54 Rh1 71.4(3) . . ?
C59 C54 Rh1 127.2(4) . . ?
C51 C55 C54 108.8(4) . . ?
C51 C55 C60 125.7(6) . . ?
C54 C55 C60 125.5(5) . . ?
C51 C55 Rh1 70.5(3) . . ?
C54 C55 Rh1 70.7(3) . . ?
C60 C55 Rh1 125.7(3) . . ?
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 N21 2.080(3) . ?
Rh1 N11 2.132(4) . ?
Rh1 C51 2.141(5) . ?
Rh1 C55 2.148(5) . ?
Rh1 C54 2.151(4) . ?
Rh1 C52 2.160(5) . ?
Rh1 C53 2.173(4) . ?
Rh1 O7 2.176(4) . ?
N11 C12 1.336(6) . ?
N11 C16 1.345(6) . ?
C12 C13 1.376(6) . ?
C12 C22 1.485(6) . ?
C13 C14 1.389(8) . ?
C14 C15 1.367(8) . ?
C15 C16 1.388(7) . ?
N21 N26 1.333(5) . ?
N21 C22 1.349(5) . ?
C22 N23 1.330(5) . ?
N23 C24 1.327(6) . ?
C24 C25 1.426(6) . ?
C24 C41 1.485(5) . ?
C25 N26 1.324(5) . ?
C25 C31 1.482(6) . ?
C31 C32 1.394(6) . ?
C31 C36 1.396(7) . ?
C32 C33 1.378(6) . ?
C33 C34 1.383(7) . ?
C33 S1 1.784(5) . ?
C34 C35 1.394(7) . ?
C35 C36 1.383(7) . ?
S1 O3C 1.405(13) . ?
S1 O2A 1.406(9) . ?
S1 O3B 1.415(11) . ?
S1 O1C 1.426(14) . ?
S1 O1A 1.449(8) . ?
S1 O2B 1.459(11) . ?
S1 O2C 1.472(13) . ?
S1 O1B 1.481(10) . ?
S1 O3A 1.498(7) . ?
C41 C46 1.391(6) . ?
C41 C42 1.394(6) . ?
C42 C43 1.387(6) . ?
C43 C44 1.372(7) . ?
C43 S2 1.779(4) . ?
C44 C45 1.398(7) . ?
C45 C46 1.390(6) . ?
S2 O6A 1.385(6) . ?
S2 O5B 1.386(9) . ?
S2 O4A 1.442(6) . ?
S2 O6B 1.462(9) . ?
S2 O5A 1.500(7) . ?
S2 O4B 1.531(9) . ?
C51 C55 1.413(7) . ?
C51 C52 1.432(7) . ?
C51 C56 1.500(8) . ?
C52 C53 1.409(8) . ?
C52 C57 1.489(8) . ?
C53 C54 1.436(7) . ?
C53 C58 1.494(7) . ?
C54 C55 1.428(7) . ?
C54 C59 1.487(8) . ?
C55 C60 1.505(7) . ?
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
N21 Rh1 N11 C12 -11.6(3) . . . . ?
C51 Rh1 N11 C12 -132.9(4) . . . . ?
C55 Rh1 N11 C12 -102.1(4) . . . . ?
C54 Rh1 N11 C12 -126.0(8) . . . . ?
C52 Rh1 N11 C12 -173.1(3) . . . . ?
C53 Rh1 N11 C12 161.8(3) . . . . ?
O7 Rh1 N11 C12 72.8(4) . . . . ?
N21 Rh1 N11 C16 176.2(5) . . . . ?
C51 Rh1 N11 C16 54.9(5) . . . . ?
C55 Rh1 N11 C16 85.8(5) . . . . ?
C54 Rh1 N11 C16 61.9(10) . . . . ?
C52 Rh1 N11 C16 14.8(5) . . . . ?
C53 Rh1 N11 C16 -10.3(6) . . . . ?
O7 Rh1 N11 C16 -99.3(5) . . . . ?
C16 N11 C12 C13 3.8(7) . . . . ?
Rh1 N11 C12 C13 -168.9(4) . . . . ?
C16 N11 C12 C22 -174.8(4) . . . . ?
Rh1 N11 C12 C22 12.5(5) . . . . ?
N11 C12 C13 C14 -3.1(8) . . . . ?
C22 C12 C13 C14 175.4(5) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C16 2.8(9) . . . . ?
C12 N11 C16 C15 -1.1(8) . . . . ?
Rh1 N11 C16 C15 170.8(5) . . . . ?
C14 C15 C16 N11 -2.1(9) . . . . ?
N11 Rh1 N21 N26 -177.1(4) . . . . ?
C51 Rh1 N21 N26 -80.1(4) . . . . ?
C55 Rh1 N21 N26 -47.4(4) . . . . ?
C54 Rh1 N21 N26 -8.4(4) . . . . ?
C52 Rh1 N21 N26 -74.5(7) . . . . ?
C53 Rh1 N21 N26 10.2(5) . . . . ?
O7 Rh1 N21 N26 101.6(4) . . . . ?
N11 Rh1 N21 C22 8.8(3) . . . . ?
C51 Rh1 N21 C22 105.8(4) . . . . ?
C55 Rh1 N21 C22 138.6(3) . . . . ?
C54 Rh1 N21 C22 177.5(3) . . . . ?
C52 Rh1 N21 C22 111.5(6) . . . . ?
C53 Rh1 N21 C22 -163.8(3) . . . . ?
O7 Rh1 N21 C22 -72.4(3) . . . . ?
N26 N21 C22 N23 6.1(7) . . . . ?
Rh1 N21 C22 N23 -179.6(3) . . . . ?
N26 N21 C22 C12 -179.4(4) . . . . ?
Rh1 N21 C22 C12 -5.2(5) . . . . ?
N11 C12 C22 N23 169.6(4) . . . . ?
C13 C12 C22 N23 -9.0(7) . . . . ?
N11 C12 C22 N21 -5.0(6) . . . . ?
C13 C12 C22 N21 176.4(5) . . . . ?
N21 C22 N23 C24 2.0(7) . . . . ?
C12 C22 N23 C24 -172.1(4) . . . . ?
C22 N23 C24 C25 -9.9(6) . . . . ?
C22 N23 C24 C41 165.8(4) . . . . ?
N23 C24 C25 N26 10.4(7) . . . . ?
C41 C24 C25 N26 -165.0(4) . . . . ?
N23 C24 C25 C31 -166.9(4) . . . . ?
C41 C24 C25 C31 17.7(7) . . . . ?
C24 C25 N26 N21 -2.2(6) . . . . ?
C31 C25 N26 N21 175.4(4) . . . . ?
C22 N21 N26 C25 -5.7(6) . . . . ?
Rh1 N21 N26 C25 -179.6(3) . . . . ?
N26 C25 C31 C32 41.0(6) . . . . ?
C24 C25 C31 C32 -141.6(4) . . . . ?
N26 C25 C31 C36 -134.1(4) . . . . ?
C24 C25 C31 C36 43.4(7) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
C25 C31 C32 C33 -174.9(4) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C31 C32 C33 S1 -178.3(3) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
S1 C33 C34 C35 178.0(4) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C32 C33 S1 O3C -58.3(12) . . . . ?
C34 C33 S1 O3C 123.0(12) . . . . ?
C32 C33 S1 O2A 17.6(7) . . . . ?
C34 C33 S1 O2A -161.1(7) . . . . ?
C32 C33 S1 O3B -130.8(8) . . . . ?
C34 C33 S1 O3B 50.5(8) . . . . ?
C32 C33 S1 O1C 176.9(12) . . . . ?
C34 C33 S1 O1C -1.8(12) . . . . ?
C32 C33 S1 O1A 142.9(7) . . . . ?
C34 C33 S1 O1A -35.8(7) . . . . ?
C32 C33 S1 O2B 104.6(9) . . . . ?
C34 C33 S1 O2B -74.1(9) . . . . ?
C32 C33 S1 O2C 60.5(11) . . . . ?
C34 C33 S1 O2C -118.1(11) . . . . ?
C32 C33 S1 O1B -10.9(7) . . . . ?
C34 C33 S1 O1B 170.4(7) . . . . ?
C32 C33 S1 O3A -102.0(6) . . . . ?
C34 C33 S1 O3A 79.3(6) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
C25 C31 C36 C35 174.5(4) . . . . ?
N23 C24 C41 C46 -132.6(5) . . . . ?
C25 C24 C41 C46 43.0(7) . . . . ?
N23 C24 C41 C42 39.4(7) . . . . ?
C25 C24 C41 C42 -145.1(5) . . . . ?
C46 C41 C42 C43 0.1(8) . . . . ?
C24 C41 C42 C43 -171.8(4) . . . . ?
C41 C42 C43 C44 0.8(8) . . . . ?
C41 C42 C43 S2 179.2(4) . . . . ?
C42 C43 C44 C45 -0.6(8) . . . . ?
S2 C43 C44 C45 -179.0(4) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C44 C45 C46 C41 1.4(9) . . . . ?
C42 C41 C46 C45 -1.2(8) . . . . ?
C24 C41 C46 C45 170.8(5) . . . . ?
C44 C43 S2 O6A 119.7(5) . . . . ?
C42 C43 S2 O6A -58.7(5) . . . . ?
C44 C43 S2 O5B -51.3(8) . . . . ?
C42 C43 S2 O5B 130.2(8) . . . . ?
C44 C43 S2 O4A -6.7(7) . . . . ?
C42 C43 S2 O4A 174.9(6) . . . . ?
C44 C43 S2 O6B -179.2(8) . . . . ?
C42 C43 S2 O6B 2.4(8) . . . . ?
C44 C43 S2 O5A -121.3(5) . . . . ?
C42 C43 S2 O5A 60.2(5) . . . . ?
C44 C43 S2 O4B 68.3(7) . . . . ?
C42 C43 S2 O4B -110.2(7) . . . . ?
N21 Rh1 C51 C55 59.2(3) . . . . ?
N11 Rh1 C51 C55 141.3(3) . . . . ?
C54 Rh1 C51 C55 -37.1(3) . . . . ?
C52 Rh1 C51 C55 -118.0(4) . . . . ?
C53 Rh1 C51 C55 -80.3(3) . . . . ?
O7 Rh1 C51 C55 -124.8(4) . . . . ?
N21 Rh1 C51 C52 177.2(3) . . . . ?
N11 Rh1 C51 C52 -100.7(3) . . . . ?
C55 Rh1 C51 C52 118.0(4) . . . . ?
C54 Rh1 C51 C52 80.8(3) . . . . ?
C53 Rh1 C51 C52 37.7(3) . . . . ?
O7 Rh1 C51 C52 -6.9(6) . . . . ?
N21 Rh1 C51 C56 -61.6(6) . . . . ?
N11 Rh1 C51 C56 20.5(6) . . . . ?
C55 Rh1 C51 C56 -120.8(7) . . . . ?
C54 Rh1 C51 C56 -157.9(6) . . . . ?
C52 Rh1 C51 C56 121.3(7) . . . . ?
C53 Rh1 C51 C56 158.9(6) . . . . ?
O7 Rh1 C51 C56 114.4(6) . . . . ?
C55 C51 C52 C53 -0.6(5) . . . . ?
C56 C51 C52 C53 176.4(5) . . . . ?
Rh1 C51 C52 C53 -62.3(3) . . . . ?
C55 C51 C52 C57 -173.4(5) . . . . ?
C56 C51 C52 C57 3.5(8) . . . . ?
Rh1 C51 C52 C57 124.9(5) . . . . ?
C55 C51 C52 Rh1 61.7(3) . . . . ?
C56 C51 C52 Rh1 -121.4(5) . . . . ?
N21 Rh1 C52 C53 109.2(6) . . . . ?
N11 Rh1 C52 C53 -153.1(3) . . . . ?
C51 Rh1 C52 C53 116.8(4) . . . . ?
C55 Rh1 C52 C53 79.4(3) . . . . ?
C54 Rh1 C52 C53 36.4(3) . . . . ?
O7 Rh1 C52 C53 -66.5(3) . . . . ?
N21 Rh1 C52 C51 -7.6(7) . . . . ?
N11 Rh1 C52 C51 90.1(3) . . . . ?
C55 Rh1 C52 C51 -37.4(3) . . . . ?
C54 Rh1 C52 C51 -80.4(3) . . . . ?
C53 Rh1 C52 C51 -116.8(4) . . . . ?
O7 Rh1 C52 C51 176.7(3) . . . . ?
N21 Rh1 C52 C57 -129.3(6) . . . . ?
N11 Rh1 C52 C57 -31.6(6) . . . . ?
C51 Rh1 C52 C57 -121.7(7) . . . . ?
C55 Rh1 C52 C57 -159.1(6) . . . . ?
C54 Rh1 C52 C57 157.9(6) . . . . ?
C53 Rh1 C52 C57 121.5(7) . . . . ?
O7 Rh1 C52 C57 55.0(6) . . . . ?
C51 C52 C53 C54 2.2(5) . . . . ?
C57 C52 C53 C54 175.1(4) . . . . ?
Rh1 C52 C53 C54 -59.0(3) . . . . ?
C51 C52 C53 C58 -179.4(4) . . . . ?
C57 C52 C53 C58 -6.5(8) . . . . ?
Rh1 C52 C53 C58 119.4(5) . . . . ?
C51 C52 C53 Rh1 61.2(3) . . . . ?
C57 C52 C53 Rh1 -125.9(5) . . . . ?
N21 Rh1 C53 C52 -149.6(3) . . . . ?
N11 Rh1 C53 C52 41.3(4) . . . . ?
C51 Rh1 C53 C52 -38.6(3) . . . . ?
C55 Rh1 C53 C52 -81.6(3) . . . . ?
C54 Rh1 C53 C52 -120.7(4) . . . . ?
O7 Rh1 C53 C52 123.8(3) . . . . ?
N21 Rh1 C53 C54 -29.0(5) . . . . ?
N11 Rh1 C53 C54 161.9(3) . . . . ?
C51 Rh1 C53 C54 82.1(3) . . . . ?
C55 Rh1 C53 C54 39.0(3) . . . . ?
C52 Rh1 C53 C54 120.7(4) . . . . ?
O7 Rh1 C53 C54 -115.6(3) . . . . ?
N21 Rh1 C53 C58 90.3(6) . . . . ?
N11 Rh1 C53 C58 -78.8(6) . . . . ?
C51 Rh1 C53 C58 -158.7(6) . . . . ?
C55 Rh1 C53 C58 158.3(6) . . . . ?
C54 Rh1 C53 C58 119.2(7) . . . . ?
C52 Rh1 C53 C58 -120.1(6) . . . . ?
O7 Rh1 C53 C58 3.7(5) . . . . ?
C52 C53 C54 C55 -2.9(5) . . . . ?
C58 C53 C54 C55 178.7(4) . . . . ?
Rh1 C53 C54 C55 -62.3(3) . . . . ?
C52 C53 C54 C59 -177.6(5) . . . . ?
C58 C53 C54 C59 4.0(8) . . . . ?
Rh1 C53 C54 C59 123.0(5) . . . . ?
C52 C53 C54 Rh1 59.4(3) . . . . ?
C58 C53 C54 Rh1 -119.0(5) . . . . ?
N21 Rh1 C54 C55 -81.9(3) . . . . ?
N11 Rh1 C54 C55 29.4(10) . . . . ?
C51 Rh1 C54 C55 36.8(3) . . . . ?
C52 Rh1 C54 C55 79.8(3) . . . . ?
C53 Rh1 C54 C55 115.5(4) . . . . ?
O7 Rh1 C54 C55 -170.5(3) . . . . ?
N21 Rh1 C54 C53 162.7(3) . . . . ?
N11 Rh1 C54 C53 -86.1(9) . . . . ?
C51 Rh1 C54 C53 -78.6(3) . . . . ?
C55 Rh1 C54 C53 -115.5(4) . . . . ?
C52 Rh1 C54 C53 -35.6(3) . . . . ?
O7 Rh1 C54 C53 74.0(3) . . . . ?
N21 Rh1 C54 C59 40.3(6) . . . . ?
N11 Rh1 C54 C59 151.5(8) . . . . ?
C51 Rh1 C54 C59 158.9(6) . . . . ?
C55 Rh1 C54 C59 122.1(6) . . . . ?
C52 Rh1 C54 C59 -158.1(6) . . . . ?
C53 Rh1 C54 C59 -122.4(7) . . . . ?
O7 Rh1 C54 C59 -48.4(6) . . . . ?
C52 C51 C55 C54 -1.2(5) . . . . ?
C56 C51 C55 C54 -178.2(5) . . . . ?
Rh1 C51 C55 C54 60.6(3) . . . . ?
C52 C51 C55 C60 177.6(4) . . . . ?
C56 C51 C55 C60 0.6(8) . . . . ?
Rh1 C51 C55 C60 -120.6(5) . . . . ?
C52 C51 C55 Rh1 -61.8(3) . . . . ?
C56 C51 C55 Rh1 121.2(5) . . . . ?
C53 C54 C55 C51 2.5(5) . . . . ?
C59 C54 C55 C51 177.2(5) . . . . ?
Rh1 C54 C55 C51 -60.5(3) . . . . ?
C53 C54 C55 C60 -176.3(4) . . . . ?
C59 C54 C55 C60 -1.7(8) . . . . ?
Rh1 C54 C55 C60 120.7(5) . . . . ?
C53 C54 C55 Rh1 63.0(3) . . . . ?
C59 C54 C55 Rh1 -122.4(5) . . . . ?
N21 Rh1 C55 C51 -133.1(3) . . . . ?
N11 Rh1 C55 C51 -53.3(3) . . . . ?
C54 Rh1 C55 C51 119.1(4) . . . . ?
C52 Rh1 C55 C51 37.8(3) . . . . ?
C53 Rh1 C55 C51 80.1(3) . . . . ?
O7 Rh1 C55 C51 136.5(3) . . . . ?
N21 Rh1 C55 C54 107.8(3) . . . . ?
N11 Rh1 C55 C54 -172.4(3) . . . . ?
C51 Rh1 C55 C54 -119.1(4) . . . . ?
C52 Rh1 C55 C54 -81.3(3) . . . . ?
C53 Rh1 C55 C54 -39.0(3) . . . . ?
O7 Rh1 C55 C54 17.5(5) . . . . ?
N21 Rh1 C55 C60 -12.6(6) . . . . ?
N11 Rh1 C55 C60 67.2(6) . . . . ?
C51 Rh1 C55 C60 120.5(7) . . . . ?
C54 Rh1 C55 C60 -120.4(7) . . . . ?
C52 Rh1 C55 C60 158.3(6) . . . . ?
C53 Rh1 C55 C60 -159.4(6) . . . . ?
O7 Rh1 C55 C60 -103.0(6) . . . . ?
