#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:05:40 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716074.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_7716074
loop_
_publ_author_name
'Mitrović, Marina'
'Djukić, Maja B'
'Vukić, Milena'
'Nikolić, Ivana'
'Radovanović, Marko D'
'Luković, Jovan'
'Filipović, Ignjat P'
'Matić, Sanja'
'Marković, Tijana'
'Klisurić, Olivera R'
'Popović, Suzana'
'Matović, Zoran D'
'Ristić, Marija S'
_publ_section_title
;
 Search for new biologically active compounds: in vitro studies of
 antitumor and antimicrobial activity of dirhodium(II,II) paddlewheel
 complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9330
_journal_page_last               9349
_journal_paper_doi               10.1039/d4dt01082e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C11 H18 N2 O4 Rh), 1[C7 H8]'
_chemical_formula_sum            'C29 H44 N4 O8 Rh2'
_chemical_formula_weight         782.506
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.09 svn.r3662 for OlexSys, GUI svn.r5959)
;
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.366(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7537(6)
_cell_length_b                   13.5490(5)
_cell_length_c                   17.3153(7)
_cell_measurement_reflns_used    6505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3020
_cell_measurement_theta_min      2.6400
_cell_volume                     3464.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   7.00   1.00   44.23    --  -15.69 -77.00 150.00   39
  2  ω    -40.00  14.00   1.00   44.23    --  -15.69  77.00 120.00   54
  3  ω    -52.00  36.00   1.00   44.23    --   16.71 -37.00-150.00   88
  4  ω      0.00  53.00   1.00   44.23    --   16.71  57.00   0.00   53
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.335
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.245
_platon_squeeze_details
;
A platon squeeze results showed that 160 electrons were 
found in a volume of 996Å³. 
This is consistent with the presence of 1 toluene [C7H8] per formula moety 
which account for 200 electrons per unit cell.
;
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8088
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0629
_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)+(0.0579P)²+8.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5710
_reflns_number_total             8088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01082e2.cif
_cod_data_source_block           mj1_auto_sq
_cod_depositor_comments          'Adding full bibliography for 7716074.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716074
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_oxdiff_exptl_absorpt_empirical_full_max 1.064
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 \\sim C21-C22
 with sigma of 0.02
 C8-C9 \\sim C10-C11
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B), C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B),
 C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C18(H18), C16(H16), C7(H7), C6(H6)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C15(H15A,H15B,H15C),
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_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 0.95279(3) 0.57223(4) 0.48441(3) 0.04976(15) Uani 1 1 d . . . . .
Rh2 Rh 0.56142(3) 0.54810(4) 0.54504(3) 0.05351(16) Uani 1 1 d . . . . .
O3 O 0.9649(3) 0.3701(3) 0.4060(3) 0.0595(11) Uani 1 1 d . . . . .
O4 O 0.9645(3) 0.3704(3) 0.5726(3) 0.0624(11) Uani 1 1 d . . . . .
O8 O 0.3732(3) 0.4708(4) 0.5371(3) 0.0638(11) Uani 1 1 d . . . . .
O2 O 0.8767(3) 0.5066(3) 0.5440(3) 0.0624(11) Uani 1 1 d . . . . .
O7 O 0.3837(3) 0.5812(3) 0.3972(3) 0.0647(12) Uani 1 1 d . . . . .
O6 O 0.4878(3) 0.5618(4) 0.6209(3) 0.0671(12) Uani 1 1 d . . . . .
N1 N 0.8626(3) 0.7049(4) 0.4546(3) 0.0532(12) Uani 1 1 d . . . . .
O1 O 0.8760(3) 0.5058(3) 0.3775(3) 0.0622(11) Uani 1 1 d . . . . .
O5 O 0.4990(3) 0.6704(3) 0.4806(3) 0.0711(13) Uani 1 1 d . . . . .
N2 N 0.7418(4) 0.7959(4) 0.4245(4) 0.0687(15) Uani 1 1 d . . . . .
N3 N 0.6751(4) 0.6374(4) 0.6308(3) 0.0581(13) Uani 1 1 d . . . . .
C5 C 0.7772(4) 0.7062(5) 0.4441(4) 0.0573(15) Uani 1 1 d . . . . .
H5 H 0.744491 0.651093 0.449562 0.069 Uiso 1 1 calc R U . . .
N4 N 0.8077(4) 0.7046(5) 0.6956(3) 0.0702(15) Uani 1 1 d . . . . .
C2 C 0.8981(5) 0.4220(5) 0.5739(4) 0.0616(16) Uani 1 1 d . . . . .
C17 C 0.7608(5) 0.6426(5) 0.6363(4) 0.0623(16) Uani 1 1 d . . . . .
H17 H 0.785409 0.607355 0.603065 0.075 Uiso 1 1 calc R U . . .
C1 C 0.8982(4) 0.4207(6) 0.3630(4) 0.0617(17) Uani 1 1 d . . . . .
C13 C 0.4110(5) 0.5215(6) 0.6008(5) 0.0691(18) Uani 1 1 d . . . . .
C12 C 0.4255(5) 0.6588(5) 0.4222(5) 0.0688(18) Uani 1 1 d . . . . .
C18 C 0.7495(5) 0.7432(6) 0.7302(4) 0.080(2) Uani 1 1 d . . . . .
H18 H 0.762880 0.789311 0.772528 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6685(5) 0.7010(6) 0.6906(4) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.615889 0.713055 0.701907 0.090 Uiso 1 1 calc R U . . .
C7 C 0.8102(6) 0.8559(6) 0.4228(5) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.806292 0.923098 0.411071 0.104 Uiso 1 1 calc R U . . .
C14 C 0.3847(5) 0.7520(6) 0.3759(5) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.420711 0.774048 0.344511 0.134 Uiso 1 1 calc R U . . .
H14B H 0.383212 0.802340 0.414392 0.134 Uiso 1 1 calc R U . . .
H14C H 0.324150 0.738636 0.339350 0.134 Uiso 1 1 calc R U . . .
C6 C 0.8854(5) 0.7989(5) 0.4415(5) 0.0712(19) Uani 1 1 d . . . . .
H6 H 0.942722 0.820173 0.444841 0.085 Uiso 1 1 calc R U . . .
C4 C 0.8376(6) 0.3785(7) 0.6159(6) 0.093(3) Uani 1 1 d . . . . .
H4A H 0.844104 0.415368 0.664983 0.140 Uiso 1 1 calc R U . . .
H4B H 0.854231 0.311007 0.630060 0.140 Uiso 1 1 calc R U . . .
H4C H 0.775751 0.381542 0.579331 0.140 Uiso 1 1 calc R U . . .
C3 C 0.8365(5) 0.3724(6) 0.2827(4) 0.079(2) Uani 1 1 d . . . . .
H3A H 0.873051 0.339598 0.256229 0.119 Uiso 1 1 calc R U . . .
H3B H 0.800368 0.422153 0.246658 0.119 Uiso 1 1 calc R U . . .
H3C H 0.797655 0.325129 0.295073 0.119 Uiso 1 1 calc R U . . .
C15 C 0.3593(6) 0.5356(7) 0.6591(5) 0.097(3) Uani 1 1 d . . . . .
H15A H 0.302375 0.567037 0.630451 0.146 Uiso 1 1 calc R U . . .
H15B H 0.394022 0.576191 0.704582 0.146 Uiso 1 1 calc R U . . .
H15C H 0.348616 0.472533 0.679342 0.146 Uiso 1 1 calc R U . . .
C8 C 0.6460(6) 0.8230(7) 0.4039(7) 0.107(3) Uani 1 1 d D . . . .
H8A H 0.621483 0.839419 0.345771 0.128 Uiso 1 1 calc R U . . .
H8B H 0.613530 0.765601 0.412310 0.128 Uiso 1 1 calc R U . . .
C19 C 0.9042(6) 0.7293(8) 0.7156(6) 0.100(3) Uani 1 1 d D . . . .
H19A H 0.931157 0.740844 0.774387 0.120 Uiso 1 1 calc R U . . .
H19B H 0.934675 0.673083 0.702287 0.120 Uiso 1 1 calc R U . . .
C9 C 0.6276(9) 0.9056(10) 0.4506(8) 0.153(5) Uani 1 1 d D . . . .
H9A H 0.662689 0.962313 0.445094 0.184 Uiso 1 1 calc R U . . .
H9B H 0.564079 0.923026 0.426549 0.184 Uiso 1 1 calc R U . . .
C10 C 0.6481(10) 0.8855(10) 0.5349(7) 0.158(5) Uani 1 1 d D . . . .
H10A H 0.710223 0.862533 0.557170 0.190 Uiso 1 1 calc R U . . .
H10B H 0.609690 0.831689 0.539719 0.190 Uiso 1 1 calc R U . . .
C11 C 0.6371(8) 0.9723(8) 0.5895(8) 0.148(5) Uani 1 1 d D . . . .
H11A H 0.674442 1.026587 0.585411 0.222 Uiso 1 1 calc R U . . .
H11B H 0.655279 0.950888 0.645836 0.222 Uiso 1 1 calc R U . . .
H11C H 0.574952 0.992790 0.571130 0.222 Uiso 1 1 calc R U . . .
C20 C 0.9198(10) 0.8166(10) 0.6716(8) 0.170(6) Uani 1 1 d D . . . .
H20A H 0.975446 0.802054 0.661694 0.204 Uiso 1 1 calc R U . . .
H20B H 0.872116 0.814085 0.618060 0.204 Uiso 1 1 calc R U . . .
C21 C 0.9263(14) 0.9096(11) 0.6918(9) 0.225(9) Uani 1 1 d D . . . .
H21A H 0.967659 0.914000 0.748318 0.270 Uiso 1 1 calc R U . . .
H21B H 0.867354 0.930155 0.691932 0.270 Uiso 1 1 calc R U . . .
C22 C 0.9556(13) 0.9837(11) 0.6440(10) 0.212(8) Uani 1 1 d D . . . .
H22A H 1.011881 1.012403 0.678119 0.317 Uiso 1 1 calc R U . . .
H22B H 0.910454 1.034362 0.625569 0.317 Uiso 1 1 calc R U . . .
H22C H 0.963593 0.952507 0.597225 0.317 Uiso 1 1 calc R U . . .
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 O2 89.96(19) . . ?
O1 Rh1 O4 90.33(18) . 3_766 ?
O2 Rh1 O4 175.85(18) . 3_766 ?
O1 Rh1 O3 175.93(17) . 3_766 ?
O2 Rh1 O3 89.55(18) . 3_766 ?
O4 Rh1 O3 89.87(18) 3_766 3_766 ?
O1 Rh1 N1 90.95(18) . . ?
O2 Rh1 N1 91.66(18) . . ?
O4 Rh1 N1 92.48(18) 3_766 . ?
O3 Rh1 N1 93.10(17) 3_766 . ?
O1 Rh1 Rh1 88.27(13) . 3_766 ?
O2 Rh1 Rh1 87.61(13) . 3_766 ?
O4 Rh1 Rh1 88.26(13) 3_766 3_766 ?
O3 Rh1 Rh1 87.67(12) 3_766 3_766 ?
N1 Rh1 Rh1 178.92(13) . 3_766 ?
O6 Rh2 O8 175.66(19) . 3_666 ?
O6 Rh2 O5 90.23(19) . . ?
O8 Rh2 O5 89.16(19) 3_666 . ?
O6 Rh2 O7 90.09(19) . 3_666 ?
O8 Rh2 O7 90.17(19) 3_666 3_666 ?
O5 Rh2 O7 175.41(19) . 3_666 ?
O6 Rh2 N3 91.53(19) . . ?
O8 Rh2 N3 92.79(19) 3_666 . ?
O5 Rh2 N3 92.61(19) . . ?
O7 Rh2 N3 91.96(18) 3_666 . ?
O6 Rh2 Rh2 87.57(14) . 3_666 ?
O8 Rh2 Rh2 88.12(14) 3_666 3_666 ?
O5 Rh2 Rh2 87.69(14) . 3_666 ?
O7 Rh2 Rh2 87.75(13) 3_666 3_666 ?
N3 Rh2 Rh2 179.05(13) . 3_666 ?
C1 O3 Rh1 118.1(4) . 3_766 ?
C2 O4 Rh1 117.9(4) . 3_766 ?
C13 O8 Rh2 118.6(4) . 3_666 ?
C2 O2 Rh1 119.1(4) . . ?
C12 O7 Rh2 118.2(4) . 3_666 ?
C13 O6 Rh2 119.3(5) . . ?
C5 N1 C6 106.6(6) . . ?
C5 N1 Rh1 126.1(4) . . ?
C6 N1 Rh1 127.3(4) . . ?
C1 O1 Rh1 118.0(4) . . ?
C12 O5 Rh2 118.1(4) . . ?
C5 N2 C7 106.6(6) . . ?
C5 N2 C8 126.4(7) . . ?
C7 N2 C8 126.9(7) . . ?
C17 N3 C16 104.8(6) . . ?
C17 N3 Rh2 129.6(4) . . ?
C16 N3 Rh2 125.6(5) . . ?
N1 C5 N2 111.8(6) . . ?
N1 C5 H5 124.1 . . ?
N2 C5 H5 124.1 . . ?
C17 N4 C18 107.6(6) . . ?
C17 N4 C19 124.9(7) . . ?
C18 N4 C19 127.4(7) . . ?
O2 C2 O4 127.1(6) . . ?
O2 C2 C4 115.6(6) . . ?
O4 C2 C4 117.3(7) . . ?
N3 C17 N4 111.5(6) . . ?
N3 C17 H17 124.2 . . ?
N4 C17 H17 124.2 . . ?
O1 C1 O3 127.9(6) . . ?
O1 C1 C3 116.1(6) . . ?
O3 C1 C3 116.0(6) . . ?
O8 C13 O6 126.4(6) . . ?
O8 C13 C15 116.9(7) . . ?
O6 C13 C15 116.7(7) . . ?
O7 C12 O5 128.2(7) . . ?
O7 C12 C14 116.6(7) . . ?
O5 C12 C14 115.2(7) . . ?
C16 C18 N4 106.1(7) . . ?
C16 C18 H18 127.0 . . ?
N4 C18 H18 127.0 . . ?
C18 C16 N3 110.0(6) . . ?
C18 C16 H16 125.0 . . ?
N3 C16 H16 125.0 . . ?
C6 C7 N2 106.7(7) . . ?
C6 C7 H7 126.6 . . ?
N2 C7 H7 126.6 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C6 N1 108.2(6) . . ?
C7 C6 H6 125.9 . . ?
N1 C6 H6 125.9 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 N2 116.1(9) . . ?
C9 C8 H8A 108.3 . . ?
N2 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
N2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C20 C19 N4 113.9(9) . . ?
C20 C19 H19A 108.8 . . ?
N4 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N4 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C10 C9 C8 114.0(12) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 116.8(13) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C20 C19 130.5(14) . . ?
C21 C20 H20A 104.6 . . ?
C19 C20 H20A 104.6 . . ?
C21 C20 H20B 104.6 . . ?
C19 C20 H20B 104.6 . . ?
H20A C20 H20B 105.7 . . ?
C20 C21 C22 121.2(16) . . ?
C20 C21 H21A 107.0 . . ?
C22 C21 H21A 107.0 . . ?
C20 C21 H21B 107.0 . . ?
C22 C21 H21B 107.0 . . ?
H21A C21 H21B 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 O1 2.035(4) . ?
Rh1 O2 2.038(4) . ?
Rh1 O4 2.043(4) 3_766 ?
Rh1 O3 2.044(4) 3_766 ?
Rh1 N1 2.237(5) . ?
Rh1 Rh1 2.4032(9) 3_766 ?
Rh2 O6 2.040(4) . ?
Rh2 O8 2.042(4) 3_666 ?
Rh2 O5 2.048(5) . ?
Rh2 O7 2.053(4) 3_666 ?
Rh2 N3 2.242(6) . ?
Rh2 Rh2 2.4032(10) 3_666 ?
O3 C1 1.258(8) . ?
O4 C2 1.265(8) . ?
O8 C13 1.259(8) . ?
O2 C2 1.255(8) . ?
O7 C12 1.236(8) . ?
O6 C13 1.262(8) . ?
N1 C5 1.294(7) . ?
N1 C6 1.363(8) . ?
O1 C1 1.256(8) . ?
O5 C12 1.254(9) . ?
N2 C5 1.331(8) . ?
N2 C7 1.360(10) . ?
N2 C8 1.471(9) . ?
N3 C17 1.322(8) . ?
N3 C16 1.379(8) . ?
C5 H5 0.9300 . ?
N4 C17 1.333(8) . ?
N4 C18 1.362(9) . ?
N4 C19 1.475(9) . ?
C2 C4 1.505(9) . ?
C17 H17 0.9300 . ?
C1 C3 1.539(9) . ?
C13 C15 1.514(9) . ?
C12 C14 1.514(10) . ?
C18 C16 1.347(10) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C7 C6 1.356(10) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 H6 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 C9 1.467(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C19 C20 1.473(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 C10 1.407(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.556(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 C21 1.303(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.474(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O8 0.93 2.55 3.465(8) 166.8 3_666 yes
C17 H17 O2 0.93 2.45 3.364(8) 167.4 . yes
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
C6 N1 C5 N2 0.2(8) . . . . ?
Rh1 N1 C5 N2 -178.0(4) . . . . ?
C7 N2 C5 N1 -0.2(8) . . . . ?
C8 N2 C5 N1 176.5(7) . . . . ?
Rh1 O2 C2 O4 0.8(10) . . . . ?
Rh1 O2 C2 C4 -179.2(5) . . . . ?
Rh1 O4 C2 O2 -0.3(9) 3_766 . . . ?
Rh1 O4 C2 C4 179.8(5) 3_766 . . . ?
C16 N3 C17 N4 0.3(8) . . . . ?
Rh2 N3 C17 N4 -180.0(4) . . . . ?
C18 N4 C17 N3 -0.8(8) . . . . ?
C19 N4 C17 N3 -177.8(7) . . . . ?
Rh1 O1 C1 O3 -1.9(9) . . . . ?
Rh1 O1 C1 C3 178.3(5) . . . . ?
Rh1 O3 C1 O1 2.3(9) 3_766 . . . ?
Rh1 O3 C1 C3 -177.9(4) 3_766 . . . ?
Rh2 O8 C13 O6 -1.3(10) 3_666 . . . ?
Rh2 O8 C13 C15 178.6(6) 3_666 . . . ?
Rh2 O6 C13 O8 0.8(10) . . . . ?
Rh2 O6 C13 C15 -179.2(6) . . . . ?
Rh2 O7 C12 O5 -1.0(11) 3_666 . . . ?
Rh2 O7 C12 C14 177.7(5) 3_666 . . . ?
Rh2 O5 C12 O7 0.4(11) . . . . ?
Rh2 O5 C12 C14 -178.3(5) . . . . ?
C17 N4 C18 C16 1.0(9) . . . . ?
C19 N4 C18 C16 177.9(8) . . . . ?
N4 C18 C16 N3 -0.8(9) . . . . ?
C17 N3 C16 C18 0.4(8) . . . . ?
Rh2 N3 C16 C18 -179.4(5) . . . . ?
C5 N2 C7 C6 0.2(9) . . . . ?
C8 N2 C7 C6 -176.5(8) . . . . ?
N2 C7 C6 N1 -0.1(9) . . . . ?
C5 N1 C6 C7 0.0(8) . . . . ?
Rh1 N1 C6 C7 178.1(5) . . . . ?
C5 N2 C8 C9 127.5(10) . . . . ?
C7 N2 C8 C9 -56.4(13) . . . . ?
C17 N4 C19 C20 91.8(11) . . . . ?
C18 N4 C19 C20 -84.7(11) . . . . ?
N2 C8 C9 C10 -66.8(16) . . . . ?
C8 C9 C10 C11 175.6(11) . . . . ?
N4 C19 C20 C21 90(2) . . . . ?
C19 C20 C21 C22 170.8(16) . . . . ?
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
_platon_squeeze_void_content
1 0.295 -0.140 0.621 249 40 toluene
2 0.703 0.141 0.378 247 40 toluene
3 0.705 0.360 0.879 249 40 toluene
4 0.297 0.641 0.122 248 40 toluene
