#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/61/4506122.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_4506122
loop_
_publ_author_name
'Lindsay, Vincent N. G.'
'Charette, André B.'
_publ_section_title
;
 Design and Synthesis of Chiral Heteroleptic Rhodium(II) Carboxylate
 Catalysts: Experimental Investigation of Halogen Bond Rigidification
 Effects in Asymmetric Cyclopropanation
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              1221
_journal_paper_doi               10.1021/cs300214v
_journal_volume                  2
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C56 H48 Cl12 N4 O18 Rh2'
_chemical_formula_sum            'C56 H48 Cl12 N4 O18 Rh2'
_chemical_formula_weight         1696.20
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   37.1893(5)
_cell_length_b                   37.1893
_cell_length_c                   37.1893
_cell_measurement_reflns_used    132453
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.52
_cell_measurement_theta_min      2.38
_cell_volume                     51434.4(7)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            512341
_diffrn_reflns_theta_full        71.22
_diffrn_reflns_theta_max         71.22
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    7.032
_exptl_absorpt_correction_T_max  0.6558
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Green-Blue
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             20400
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Attempts to  model disordered solvent molecules
were unsuccessful. PLATON/SQUEEZE  was used to correct
the data for the presence of the disordered solvent.
A potential solvent volume of 16574.6 Å³, 
32.2 % of the total unit-cell volume, was found.
4356 electrons per unit cell worth of scattering were located
in the void. The reported structure is based on the 
PLATON/SQUEEZE corrected data. The actual solvent content is
unknown, so several quantities calculated like empirical formula, density, 
absorption coefficient, F(000) etc. may be incorrect.

Ref:  Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.
;
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), 7880 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16630
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                16170
_reflns_number_total             16630
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cs300214v_si_002.cif
_cod_data_source_block           cha209
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4506122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+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
Rh1 Rh 0.579237(6) 0.732718(7) 0.772945(7) 0.04083(7) Uani 1 1 d .
Rh2 Rh 0.515820(6) 0.734558(6) 0.782558(6) 0.03757(7) Uani 1 1 d .
O11 O 0.57687(7) 0.78370(6) 0.75337(7) 0.0477(5) Uani 1 1 d .
O12 O 0.51638(7) 0.78403(6) 0.75867(6) 0.0418(5) Uani 1 1 d .
O121 O 0.59450(11) 0.89759(9) 0.71422(10) 0.0719(9) Uani 1 1 d .
O128 O 0.54537(9) 0.83893(8) 0.81084(9) 0.0595(7) Uani 1 1 d .
N12 N 0.56639(9) 0.86024(9) 0.75649(10) 0.0514(7) Uani 1 1 d .
C11 C 0.54602(9) 0.79787(9) 0.75081(10) 0.0428(7) Uani 1 1 d .
C12 C 0.54517(12) 0.83572(10) 0.73276(11) 0.0513(8) Uani 1 1 d .
C13 C 0.50682(12) 0.84912(11) 0.72905(13) 0.0597(10) Uani 1 1 d .
H13A H 0.4970 0.8545 0.7529 0.090 Uiso 1 1 calc R
H13B H 0.4921 0.8306 0.7175 0.090 Uiso 1 1 calc R
H13C H 0.5065 0.8710 0.7143 0.090 Uiso 1 1 calc R
C14 C 0.56370(19) 0.83100(13) 0.69589(13) 0.0738(14) Uani 1 1 d .
H14A H 0.5623 0.8536 0.6824 0.111 Uiso 1 1 calc R
H14B H 0.5516 0.8119 0.6823 0.111 Uiso 1 1 calc R
H14C H 0.5890 0.8245 0.6995 0.111 Uiso 1 1 calc R
C121 C 0.58852(12) 0.88879(11) 0.74526(13) 0.0574(9) Uani 1 1 d .
C122 C 0.60196(11) 0.90636(11) 0.77826(14) 0.0563(9) Uani 1 1 d .
C123 C 0.62557(12) 0.93512(13) 0.78295(18) 0.0707(13) Uani 1 1 d .
H123 H 0.6362 0.9470 0.7630 0.085 Uiso 1 1 calc R
C124 C 0.63291(12) 0.94562(13) 0.81772(18) 0.0735(14) Uani 1 1 d .
H124 H 0.6498 0.9644 0.8217 0.088 Uiso 1 1 calc R
C125 C 0.61619(14) 0.92948(12) 0.84752(18) 0.0724(14) Uani 1 1 d .
H125 H 0.6207 0.9383 0.8711 0.087 Uiso 1 1 calc R
C126 C 0.59342(14) 0.90101(12) 0.84259(14) 0.0640(11) Uani 1 1 d .
H126 H 0.5825 0.8895 0.8626 0.077 Uiso 1 1 calc R
C127 C 0.58657(11) 0.88930(10) 0.80807(13) 0.0529(9) Uani 1 1 d .
C128 C 0.56352(10) 0.85972(10) 0.79357(11) 0.0489(8) Uani 1 1 d .
Cl23 Cl 0.50480(3) 0.58021(3) 0.68600(3) 0.0630(2) Uani 1 1 d .
Cl24 Cl 0.45353(3) 0.51377(3) 0.68650(4) 0.0694(3) Uani 1 1 d .
Cl25 Cl 0.42741(3) 0.48122(3) 0.75893(4) 0.0713(3) Uani 1 1 d .
Cl26 Cl 0.45072(3) 0.51584(3) 0.83191(4) 0.0740(3) Uani 1 1 d .
O21 O 0.57920(7) 0.68308(6) 0.79502(7) 0.0429(5) Uani 1 1 d .
O22 O 0.51933(7) 0.68453(6) 0.80542(6) 0.0408(5) Uani 1 1 d .
O221 O 0.54068(7) 0.62670(7) 0.74605(7) 0.0481(5) Uani 1 1 d .
O228 O 0.49677(10) 0.58382(8) 0.85258(8) 0.0619(7) Uani 1 1 d .
N22 N 0.52678(9) 0.60889(8) 0.80435(9) 0.0459(6) Uani 1 1 d .
C21 C 0.54978(9) 0.67006(9) 0.80656(9) 0.0401(6) Uani 1 1 d .
C22 C 0.55121(10) 0.63283(9) 0.82472(10) 0.0440(7) Uani 1 1 d .
H22 H 0.5400 0.6360 0.8490 0.053 Uiso 1 1 calc R
C23 C 0.58808(11) 0.61529(11) 0.83129(11) 0.0506(8) Uani 1 1 d .
C24 C 0.58322(15) 0.57992(13) 0.85177(14) 0.0674(11) Uani 1 1 d .
H24A H 0.5652 0.5651 0.8395 0.101 Uiso 1 1 calc R
H24B H 0.5751 0.5850 0.8763 0.101 Uiso 1 1 calc R
H24C H 0.6062 0.5670 0.8526 0.101 Uiso 1 1 calc R
C25 C 0.60853(11) 0.60730(12) 0.79561(12) 0.0569(9) Uani 1 1 d .
H25A H 0.5950 0.5896 0.7815 0.085 Uiso 1 1 calc R
H25B H 0.6324 0.5977 0.8011 0.085 Uiso 1 1 calc R
H25C H 0.6110 0.6296 0.7817 0.085 Uiso 1 1 calc R
C26 C 0.61163(13) 0.64011(13) 0.85536(13) 0.0629(11) Uani 1 1 d .
H26A H 0.6327 0.6267 0.8637 0.094 Uiso 1 1 calc R
H26B H 0.5975 0.6482 0.8761 0.094 Uiso 1 1 calc R
H26C H 0.6195 0.6610 0.8414 0.094 Uiso 1 1 calc R
C221 C 0.52452(9) 0.60777(9) 0.76691(10) 0.0428(7) Uani 1 1 d .
C222 C 0.49924(10) 0.57715(9) 0.75861(11) 0.0474(7) Uani 1 1 d .
C223 C 0.48923(11) 0.56286(10) 0.72591(11) 0.0502(8) Uani 1 1 d .
C224 C 0.46639(11) 0.53317(11) 0.72667(13) 0.0565(9) Uani 1 1 d .
C225 C 0.45443(10) 0.51916(10) 0.75942(14) 0.0576(10) Uani 1 1 d .
C226 C 0.46453(11) 0.53395(11) 0.79185(14) 0.0581(10) Uani 1 1 d .
C227 C 0.48693(10) 0.56375(10) 0.79081(12) 0.0510(8) Uani 1 1 d .
C228 C 0.50289(11) 0.58538(10) 0.82085(11) 0.0501(8) Uani 1 1 d .
Cl33 Cl 0.51426(3) 0.63787(3) 0.92415(3) 0.0625(2) Uani 1 1 d .
Cl34 Cl 0.45284(3) 0.63687(4) 0.98169(3) 0.0690(3) Uani 1 1 d .
Cl35 Cl 0.42062(3) 0.70780(4) 1.01032(3) 0.0706(3) Uani 1 1 d .
Cl36 Cl 0.45206(3) 0.78186(3) 0.98498(3) 0.0671(3) Uani 1 1 d .
O31 O 0.58643(7) 0.75388(7) 0.82280(7) 0.0502(6) Uani 1 1 d .
O32 O 0.52667(7) 0.75705(7) 0.83145(6) 0.0455(5) Uani 1 1 d .
O321 O 0.55455(8) 0.69927(7) 0.88326(7) 0.0530(6) Uani 1 1 d .
O328 O 0.51061(10) 0.80470(9) 0.92868(9) 0.0657(8) Uani 1 1 d .
N32 N 0.54094(10) 0.75658(9) 0.90321(9) 0.0539(7) Uani 1 1 d .
C31 C 0.55885(10) 0.76094(9) 0.84094(10) 0.0441(7) Uani 1 1 d .
C32 C 0.56348(11) 0.77707(10) 0.87890(11) 0.0511(8) Uani 1 1 d .
H32 H 0.5528 0.8017 0.8779 0.061 Uiso 1 1 calc R
C33 C 0.60260(13) 0.78199(13) 0.89314(12) 0.0610(10) Uani 1 1 d .
C34 C 0.62307(14) 0.74662(15) 0.89730(16) 0.0733(13) Uani 1 1 d .
H34A H 0.6480 0.7517 0.9041 0.110 Uiso 1 1 calc R
H34B H 0.6226 0.7335 0.8745 0.110 Uiso 1 1 calc R
H34C H 0.6117 0.7320 0.9160 0.110 Uiso 1 1 calc R
C35 C 0.62331(15) 0.80686(14) 0.86742(14) 0.0708(13) Uani 1 1 d .
H35A H 0.6444 0.8167 0.8798 0.106 Uiso 1 1 calc R
H35B H 0.6076 0.8266 0.8598 0.106 Uiso 1 1 calc R
H35C H 0.6311 0.7932 0.8463 0.106 Uiso 1 1 calc R
C36 C 0.59956(17) 0.80156(18) 0.92973(14) 0.0800(16) Uani 1 1 d .
H36A H 0.5872 0.7860 0.9470 0.120 Uiso 1 1 calc R
H36B H 0.5859 0.8239 0.9266 0.120 Uiso 1 1 calc R
H36C H 0.6237 0.8072 0.9387 0.120 Uiso 1 1 calc R
C321 C 0.53794(11) 0.71899(11) 0.90246(10) 0.0514(8) Uani 1 1 d .
C322 C 0.50986(10) 0.71013(11) 0.92935(9) 0.0485(8) Uani 1 1 d .
C323 C 0.49735(11) 0.67748(12) 0.94104(10) 0.0522(8) Uani 1 1 d .
C324 C 0.46923(12) 0.67722(13) 0.96658(11) 0.0570(9) Uani 1 1 d .
C325 C 0.45536(11) 0.70952(14) 0.97950(11) 0.0579(10) Uani 1 1 d .
C326 C 0.46875(11) 0.74226(13) 0.96792(11) 0.0571(9) Uani 1 1 d .
C327 C 0.49614(12) 0.74192(11) 0.94296(10) 0.0523(8) Uani 1 1 d .
C328 C 0.51534(12) 0.77292(12) 0.92542(10) 0.0558(9) Uani 1 1 d .
Cl43 Cl 0.45472(5) 0.81708(3) 0.64355(3) 0.0796(4) Uani 1 1 d .
Cl44 Cl 0.38500(4) 0.80950(5) 0.59727(4) 0.0963(5) Uani 1 1 d .
Cl45 Cl 0.35947(3) 0.73398(6) 0.57131(5) 0.0995(5) Uani 1 1 d .
Cl46 Cl 0.40009(4) 0.66533(5) 0.59606(4) 0.0861(4) Uani 1 1 d .
O41 O 0.56802(6) 0.71155(7) 0.72392(6) 0.0412(5) Uani 1 1 d .
O42 O 0.50824(6) 0.71078(6) 0.73378(6) 0.0396(5) Uani 1 1 d .
O421 O 0.51173(8) 0.76250(7) 0.67253(7) 0.0510(6) Uani 1 1 d .
O428 O 0.46864(8) 0.65101(8) 0.64346(8) 0.0571(6) Uani 1 1 d .
N42 N 0.49846(8) 0.70311(8) 0.66109(8) 0.0415(6) Uani 1 1 d .
C41 C 0.53594(9) 0.70462(8) 0.71555(8) 0.0376(6) Uani 1 1 d .
C42 C 0.52900(9) 0.68538(9) 0.67904(9) 0.0409(6) Uani 1 1 d .
H42 H 0.5205 0.6606 0.6853 0.049 Uiso 1 1 calc R
C43 C 0.56201(10) 0.68014(10) 0.65424(10) 0.0456(7) Uani 1 1 d .
C44 C 0.58002(11) 0.71577(11) 0.64373(11) 0.0534(8) Uani 1 1 d .
H44A H 0.5866 0.7290 0.6655 0.080 Uiso 1 1 calc R
H44B H 0.5632 0.7302 0.6294 0.080 Uiso 1 1 calc R
H44C H 0.6017 0.7108 0.6295 0.080 Uiso 1 1 calc R
C45 C 0.54985(12) 0.66062(12) 0.61947(10) 0.0549(9) Uani 1 1 d .
H45A H 0.5317 0.6752 0.6071 0.082 Uiso 1 1 calc R
H45B H 0.5396 0.6371 0.6257 0.082 Uiso 1 1 calc R
H45C H 0.5706 0.6572 0.6036 0.082 Uiso 1 1 calc R
C46 C 0.58894(11) 0.65489(10) 0.67303(10) 0.0488(8) Uani 1 1 d .
H46A H 0.6099 0.6512 0.6575 0.073 Uiso 1 1 calc R
H46B H 0.5774 0.6317 0.6778 0.073 Uiso 1 1 calc R
H46C H 0.5967 0.6657 0.6958 0.073 Uiso 1 1 calc R
C421 C 0.49294(9) 0.73994(10) 0.65997(8) 0.0418(7) Uani 1 1 d .
C422 C 0.45786(11) 0.74460(12) 0.64013(10) 0.0516(9) Uani 1 1 d .
C423 C 0.43950(13) 0.77531(13) 0.63057(11) 0.0606(10) Uani 1 1 d .
C424 C 0.40831(13) 0.77133(16) 0.60986(13) 0.0694(13) Uani 1 1 d .
C425 C 0.39676(12) 0.7378(2) 0.59906(14) 0.0771(15) Uani 1 1 d .
C426 C 0.41529(12) 0.70631(16) 0.60947(13) 0.0656(11) Uani 1 1 d .
C427 C 0.44507(11) 0.71077(12) 0.63034(11) 0.0528(8) Uani 1 1 d .
C428 C 0.47086(10) 0.68329(11) 0.64476(9) 0.0462(8) Uani 1 1 d .
O51 O 0.45589(7) 0.74158(9) 0.79285(9) 0.0605(7) Uani 1 1 d .
H51 H 0.4478 0.7576 0.8065 0.091 Uiso 1 1 calc R
C52 C 0.43062(17) 0.7347(2) 0.7647(3) 0.108(3) Uani 1 1 d .
H52A H 0.4063 0.7339 0.7754 0.130 Uiso 1 1 calc R
H52B H 0.4357 0.7105 0.7548 0.130 Uiso 1 1 calc R
C53 C 0.4301(2) 0.7601(3) 0.7352(3) 0.130(3) Uani 1 1 d .
H53A H 0.4116 0.7530 0.7178 0.194 Uiso 1 1 calc R
H53B H 0.4536 0.7603 0.7233 0.194 Uiso 1 1 calc R
H53C H 0.4247 0.7842 0.7444 0.194 Uiso 1 1 calc R
O61 O 0.64014(9) 0.73211(12) 0.76316(13) 0.0800(10) Uani 1 1 d D
H61 H 0.6524(15) 0.7498(12) 0.769(2) 0.120 Uiso 1 1 d D
H62 H 0.6528(14) 0.7145(11) 0.758(2) 0.120 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O21 RH1 O41 90.60(10) y
O21 RH1 O31 89.04(10) y
O41 RH1 O31 175.68(10) y
O21 RH1 O11 176.10(11) y
O41 RH1 O11 91.79(11) y
O31 RH1 O11 88.35(11) y
O21 RH1 O61 93.22(14) y
O41 RH1 O61 93.25(13) y
O31 RH1 O61 91.07(14) y
O11 RH1 O61 89.72(14) y
O21 RH1 RH2 87.98(7) y
O41 RH1 RH2 86.70(7) y
O31 RH1 RH2 88.98(8) y
O11 RH1 RH2 89.09(7) y
O61 RH1 RH2 178.80(13) y
O42 RH2 O32 176.33(10) y
O42 RH2 O12 90.29(9) y
O32 RH2 O12 90.93(10) y
O42 RH2 O22 89.10(9) y
O32 RH2 O22 89.42(10) y
O12 RH2 O22 175.59(10) y
O42 RH2 O51 93.67(10) y
O32 RH2 O51 89.81(12) y
O12 RH2 O51 88.84(11) y
O22 RH2 O51 95.55(11) y
O42 RH2 RH1 89.48(6) y
O32 RH2 RH1 87.13(8) y
O12 RH2 RH1 87.17(7) y
O22 RH2 RH1 88.46(7) y
O51 RH2 RH1 174.93(9) y
C11 O11 RH1 117.0(2) y
C11 O12 RH2 118.8(2) y
C128 N12 C121 110.6(4) y
C128 N12 C12 122.7(3) y
C121 N12 C12 126.4(4) y
O12 C11 O11 127.6(3) y
O12 C11 C12 117.0(3) y
O11 C11 C12 115.2(3) y
N12 C12 C13 110.5(3) y
N12 C12 C14 111.0(4) y
C13 C12 C14 112.1(4) y
N12 C12 C11 106.6(3) y
C13 C12 C11 110.8(3) y
C14 C12 C11 105.7(3) y
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
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 ?
O121 C121 N12 126.1(4) y
O121 C121 C122 127.3(4) y
N12 C121 C122 106.6(4) y
C123 C122 C127 120.4(5) y
C123 C122 C121 131.0(5) y
C127 C122 C121 108.6(3) y
C124 C123 C122 117.4(5) y
C124 C123 H123 121.3 ?
C122 C123 H123 121.3 ?
C123 C124 C125 122.1(4) y
C123 C124 H124 119.0 ?
C125 C124 H124 119.0 ?
C126 C125 C124 119.9(5) y
C126 C125 H125 120.0 ?
C124 C125 H125 120.0 ?
C125 C126 C127 118.9(5) y
C125 C126 H126 120.6 ?
C127 C126 H126 120.5 ?
C126 C127 C122 121.2(4) y
C126 C127 C128 132.3(4) y
C122 C127 C128 106.4(4) y
O128 C128 N12 125.5(4) y
O128 C128 C127 126.7(4) y
N12 C128 C127 107.8(3) y
C21 O21 RH1 119.1(2) y
C21 O22 RH2 117.4(2) y
C228 N22 C221 112.6(3) y
C228 N22 C22 123.0(3) y
C221 N22 C22 124.4(3) y
O22 C21 O21 127.0(3) y
O22 C21 C22 115.5(3) y
O21 C21 C22 117.4(3) y
N22 C22 C23 111.9(3) y
N22 C22 C21 107.1(3) y
C23 C22 C21 118.8(3) y
N22 C22 H22 106.1 ?
C23 C22 H22 106.1 ?
C21 C22 H22 106.1 ?
C24 C23 C22 109.8(4) y
C24 C23 C26 106.9(4) y
C22 C23 C26 110.0(3) y
C24 C23 C25 108.5(4) y
C22 C23 C25 112.4(3) y
C26 C23 C25 109.2(4) y
C23 C24 H24A 109.5 ?
C23 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C23 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C23 C25 H25A 109.5 ?
C23 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C23 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
O221 C221 N22 126.4(3) y
O221 C221 C222 128.2(3) y
N22 C221 C222 105.3(3) y
C227 C222 C223 122.6(3) y
C227 C222 C221 107.6(3) y
C223 C222 C221 129.8(4) y
C222 C223 C224 116.9(4) y
C222 C223 CL23 121.7(3) y
C224 C223 CL23 121.4(3) y
C223 C224 C225 120.5(4) y
C223 C224 CL24 118.8(4) y
C225 C224 CL24 120.7(3) y
C226 C225 C224 121.8(3) y
C226 C225 CL25 119.5(4) y
C224 C225 CL25 118.6(4) y
C225 C226 C227 117.3(4) y
C225 C226 CL26 121.5(3) y
C227 C226 CL26 121.2(4) y
C222 C227 C226 120.9(4) y
C222 C227 C228 108.8(3) y
C226 C227 C228 130.2(4) y
O228 C228 N22 125.8(4) y
O228 C228 C227 129.1(4) y
N22 C228 C227 105.2(3) y
C31 O31 RH1 117.6(2) y
C31 O32 RH2 119.1(2) y
C328 N32 C321 113.0(4) y
C328 N32 C32 122.2(3) y
C321 N32 C32 123.9(3) y
O31 C31 O32 127.1(3) y
O31 C31 C32 118.8(3) y
O32 C31 C32 114.1(3) y
N32 C32 C31 107.5(3) y
N32 C32 C33 112.9(3) y
C31 C32 C33 117.4(4) y
N32 C32 H32 106.0 ?
C31 C32 H32 106.0 ?
C33 C32 H32 106.0 ?
C34 C33 C35 109.4(5) y
C34 C33 C36 110.6(4) y
C35 C33 C36 107.5(4) y
C34 C33 C32 113.5(3) y
C35 C33 C32 109.1(4) y
C36 C33 C32 106.6(4) y
C33 C34 H34A 109.5 ?
C33 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
C33 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
C33 C35 H35A 109.5 ?
C33 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
C33 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
C33 C36 H36A 109.5 ?
C33 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C33 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
O321 C321 N32 125.6(4) y
O321 C321 C322 129.1(4) y
N32 C321 C322 105.3(4) y
C323 C322 C327 121.0(4) y
C323 C322 C321 130.5(4) y
C327 C322 C321 108.5(4) y
C322 C323 C324 118.1(4) y
C322 C323 CL33 121.2(3) y
C324 C323 CL33 120.7(3) y
C325 C324 C323 120.0(4) y
C325 C324 CL34 120.7(3) y
C323 C324 CL34 119.3(4) y
C326 C325 C324 121.2(4) y
C326 C325 CL35 120.5(4) y
C324 C325 CL35 118.3(4) y
C327 C326 C325 117.9(4) y
C327 C326 CL36 121.6(4) y
C325 C326 CL36 120.6(3) y
C326 C327 C322 121.8(4) y
C326 C327 C328 129.5(4) y
C322 C327 C328 108.7(4) y
O328 C328 N32 125.9(4) y
O328 C328 C327 129.8(4) y
N32 C328 C327 104.2(4) y
C41 O41 RH1 119.7(2) y
C41 O42 RH2 116.5(2) y
C421 N42 C428 113.5(3) y
C421 N42 C42 124.8(3) y
C428 N42 C42 121.7(3) y
O42 C41 O41 127.4(3) y
O42 C41 C42 114.8(3) y
O41 C41 C42 117.8(3) y
N42 C42 C43 113.4(3) y
N42 C42 C41 108.5(3) y
C43 C42 C41 116.5(3) y
N42 C42 H42 105.8 ?
C43 C42 H42 105.8 ?
C41 C42 H42 105.8 ?
C44 C43 C46 111.0(3) y
C44 C43 C42 112.9(3) y
C46 C43 C42 108.8(3) y
C44 C43 C45 108.6(3) y
C46 C43 C45 106.4(3) y
C42 C43 C45 109.0(3) y
C43 C44 H44A 109.5 ?
C43 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C43 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
C43 C45 H45A 109.5 ?
C43 C45 H45B 109.5 ?
H45A C45 H45B 109.5 ?
C43 C45 H45C 109.5 ?
H45A C45 H45C 109.5 ?
H45B C45 H45C 109.5 ?
C43 C46 H46A 109.5 ?
C43 C46 H46B 109.5 ?
H46A C46 H46B 109.5 ?
C43 C46 H46C 109.5 ?
H46A C46 H46C 109.5 ?
H46B C46 H46C 109.5 ?
O421 C421 N42 126.8(3) y
O421 C421 C422 128.3(3) y
N42 C421 C422 104.8(3) y
C423 C422 C427 120.8(4) y
C423 C422 C421 130.5(4) y
C427 C422 C421 108.6(3) y
C422 C423 C424 117.7(5) y
C422 C423 CL43 120.9(4) y
C424 C423 CL43 121.4(4) y
C425 C424 C423 120.9(4) y
C425 C424 CL44 120.5(4) y
C423 C424 CL44 118.5(5) y
C424 C425 C426 121.2(4) y
C424 C425 CL45 119.8(4) y
C426 C425 CL45 118.9(5) y
C427 C426 C425 116.8(5) y
C427 C426 CL46 123.1(4) y
C425 C426 CL46 120.1(4) y
C426 C427 C422 122.4(4) y
C426 C427 C428 129.8(4) y
C422 C427 C428 107.6(3) y
O428 C428 N42 126.3(4) y
O428 C428 C427 128.4(4) y
N42 C428 C427 105.4(3) y
C52 O51 RH2 120.0(4) y
C52 O51 H51 109.5 ?
RH2 O51 H51 122.4 ?
O51 C52 C53 116.5(7) y
O51 C52 H52A 108.2 ?
C53 C52 H52A 108.2 ?
O51 C52 H52B 108.2 ?
C53 C52 H52B 108.2 ?
H52A C52 H52B 107.3 ?
C52 C53 H53A 109.5 ?
C52 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C52 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
RH1 O61 H61 119(5) ?
RH1 O61 H62 127(5) ?
H61 O61 H62 112(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 O21 2.020(2) y
Rh1 O41 2.029(2) y
Rh1 O31 2.032(3) y
Rh1 O11 2.033(2) y
Rh1 O61 2.294(3) y
Rh1 Rh2 2.3864(3) y
Rh2 O42 2.038(2) y
Rh2 O32 2.042(2) y
Rh2 O12 2.043(2) y
Rh2 O22 2.050(2) y
Rh2 O51 2.276(3) y
O11 C11 1.266(5) y
O12 C11 1.251(4) y
O121 C121 1.220(6) y
O128 C128 1.210(5) y
N12 C128 1.383(6) y
N12 C121 1.407(5) y
N12 C12 1.494(5) y
C11 C12 1.560(5) y
C12 C13 1.517(6) y
C12 C14 1.544(6) y
C13 H13a 0.9800 ?
C13 H13b 0.9800 ?
C13 H13c 0.9800 ?
C14 H14a 0.9800 ?
C14 H14b 0.9800 ?
C14 H14c 0.9800 ?
C121 C122 1.478(7) y
C122 C123 1.394(6) y
C122 C127 1.400(6) y
C123 C124 1.378(9) y
C123 H123 0.9500 ?
C124 C125 1.405(9) y
C124 H124 0.9500 ?
C125 C126 1.368(7) y
C125 H125 0.9500 ?
C126 C127 1.379(7) y
C126 H126 0.9500 ?
C127 C128 1.495(5) y
Cl23 C223 1.719(4) y
Cl24 C224 1.727(4) y
Cl25 C225 1.732(4) y
Cl26 C226 1.714(5) y
O21 C21 1.271(4) y
O22 C21 1.255(4) y
O221 C221 1.208(5) y
O228 C228 1.203(5) y
N22 C228 1.389(5) y
N22 C221 1.395(5) y
N22 C22 1.481(5) y
C21 C22 1.541(4) y
C22 C23 1.538(5) y
C22 H22 1.0000 ?
C23 C24 1.531(6) y
C23 C26 1.555(6) y
C23 C25 1.558(6) y
C24 H24a 0.9800 ?
C24 H24b 0.9800 ?
C24 H24c 0.9800 ?
C25 H25a 0.9800 ?
C25 H25b 0.9800 ?
C25 H25c 0.9800 ?
C26 H26a 0.9800 ?
C26 H26b 0.9800 ?
C26 H26c 0.9800 ?
C221 C222 1.508(5) y
C222 C227 1.375(6) y
C222 C223 1.379(6) y
C223 C224 1.393(6) y
C224 C225 1.397(7) y
C225 C226 1.378(7) y
C226 C227 1.387(6) y
C227 C228 1.499(6) y
Cl33 C323 1.720(4) y
Cl34 C324 1.714(5) y
Cl35 C325 1.728(4) y
Cl36 C326 1.720(4) y
O31 C31 1.255(5) y
O32 C31 1.256(5) y
O321 C321 1.196(5) y
O328 C328 1.201(6) y
N32 C328 1.399(6) y
N32 C321 1.403(5) y
N32 C32 1.449(6) y
C31 C32 1.544(5) y
C32 C33 1.559(6) y
C32 H32 1.0000 ?
C33 C34 1.528(8) y
C33 C35 1.538(6) y
C33 C36 1.547(7) y
C34 H34a 0.9800 ?
C34 H34b 0.9800 ?
C34 H34c 0.9800 ?
C35 H35a 0.9800 ?
C35 H35b 0.9800 ?
C35 H35c 0.9800 ?
C36 H36a 0.9800 ?
C36 H36b 0.9800 ?
C36 H36c 0.9800 ?
C321 C322 1.483(6) y
C322 C323 1.371(6) y
C322 C327 1.384(6) y
C323 C324 1.413(6) y
C324 C325 1.392(7) y
C325 C326 1.384(7) y
C326 C327 1.378(6) y
C327 C328 1.505(6) y
Cl43 C423 1.722(5) y
Cl44 C424 1.728(5) y
Cl45 C425 1.735(5) y
Cl46 C426 1.700(6) y
O41 C41 1.260(4) y
O42 C41 1.254(4) y
O421 C421 1.187(5) y
O428 C428 1.204(5) y
N42 C421 1.386(5) y
N42 C428 1.402(5) y
N42 C42 1.473(4) y
C41 C42 1.556(4) y
C42 C43 1.548(5) y
C42 H42 1.0000 ?
C43 C44 1.535(5) y
C43 C46 1.540(5) y
C43 C45 1.550(5) y
C44 H44a 0.9800 ?
C44 H44b 0.9800 ?
C44 H44c 0.9800 ?
C45 H45a 0.9800 ?
C45 H45b 0.9800 ?
C45 H45c 0.9800 ?
C46 H46a 0.9800 ?
C46 H46b 0.9800 ?
C46 H46c 0.9800 ?
C421 C422 1.509(5) y
C422 C423 1.377(6) y
C422 C427 1.394(6) y
C423 C424 1.400(7) y
C424 C425 1.377(9) y
C425 C426 1.414(8) y
C426 C427 1.362(6) y
C427 C428 1.500(5) y
O51 C52 1.430(8) y
O51 H51 0.8400 ?
C52 C53 1.450(13) y
C52 H52a 0.9900 ?
C52 H52b 0.9900 ?
C53 H53a 0.9800 ?
C53 H53b 0.9800 ?
C53 H53c 0.9800 ?
O61 H61 0.8301(13) ?
O61 H62 0.8302(11) ?
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_publ_flag
O21 RH1 RH2 O42 -87.99(10) y
O41 RH1 RH2 O42 2.73(9) y
O31 RH1 RH2 O42 -177.06(10) y
O11 RH1 RH2 O42 94.58(10) y
O21 RH1 RH2 O32 90.62(10) y
O41 RH1 RH2 O32 -178.66(10) y
O31 RH1 RH2 O32 1.55(11) y
O11 RH1 RH2 O32 -86.82(11) y
O21 RH1 RH2 O12 -178.31(10) y
O41 RH1 RH2 O12 -87.59(10) y
O31 RH1 RH2 O12 92.62(10) y
O11 RH1 RH2 O12 4.26(10) y
O21 RH1 RH2 O22 1.13(9) y
O41 RH1 RH2 O22 91.84(9) y
O31 RH1 RH2 O22 -87.95(10) y
O11 RH1 RH2 O22 -176.31(10) y
O41 RH1 O11 C11 83.1(3) y
O31 RH1 O11 C11 -92.5(3) y
O61 RH1 O11 C11 176.4(3) y
RH2 RH1 O11 C11 -3.5(3) y
O42 RH2 O12 C11 -95.9(3) y
O32 RH2 O12 C11 80.7(3) y
O51 RH2 O12 C11 170.4(3) y
RH1 RH2 O12 C11 -6.4(2) y
RH2 O12 C11 O11 5.8(5) y
RH2 O12 C11 C12 -179.8(2) y
RH1 O11 C11 O12 -0.7(5) y
RH1 O11 C11 C12 -175.2(2) y
C128 N12 C12 C13 77.8(5) y
C121 N12 C12 C13 -95.1(5) y
C128 N12 C12 C14 -157.2(4) y
C121 N12 C12 C14 29.8(6) y
C128 N12 C12 C11 -42.6(5) y
C121 N12 C12 C11 144.5(4) y
O12 C11 C12 N12 121.7(4) y
O11 C11 C12 N12 -63.2(4) y
O12 C11 C12 C13 1.5(5) y
O11 C11 C12 C13 176.6(3) y
O12 C11 C12 C14 -120.2(4) y
O11 C11 C12 C14 54.9(5) y
C128 N12 C121 O121 -175.4(5) y
C12 N12 C121 O121 -1.7(7) y
C128 N12 C121 C122 3.0(5) y
C12 N12 C121 C122 176.7(4) y
O121 C121 C122 C123 -3.9(8) y
N12 C121 C122 C123 177.8(4) y
O121 C121 C122 C127 175.7(5) y
N12 C121 C122 C127 -2.6(4) y
C127 C122 C123 C124 0.2(6) y
C121 C122 C123 C124 179.7(4) y
C122 C123 C124 C125 -3.0(7) y
C123 C124 C125 C126 3.9(7) y
C124 C125 C126 C127 -1.7(7) y
C125 C126 C127 C122 -1.1(6) y
C125 C126 C127 C128 -179.8(4) y
C123 C122 C127 C126 1.9(6) y
C121 C122 C127 C126 -177.7(4) y
C123 C122 C127 C128 -179.1(4) y
C121 C122 C127 C128 1.3(4) y
C121 N12 C128 O128 177.5(4) y
C12 N12 C128 O128 3.6(6) y
C121 N12 C128 C127 -2.2(4) y
C12 N12 C128 C127 -176.2(3) y
C126 C127 C128 O128 -0.4(7) y
C122 C127 C128 O128 -179.2(4) y
C126 C127 C128 N12 179.4(4) y
C122 C127 C128 N12 0.5(4) y
O41 RH1 O21 C21 -88.3(2) y
O31 RH1 O21 C21 87.4(2) y
O61 RH1 O21 C21 178.5(3) y
RH2 RH1 O21 C21 -1.6(2) y
O42 RH2 O22 C21 88.4(2) y
O32 RH2 O22 C21 -88.2(2) y
O51 RH2 O22 C21 -178.0(2) y
RH1 RH2 O22 C21 -1.1(2) y
RH2 O22 C21 O21 0.1(4) y
RH2 O22 C21 C22 178.7(2) y
RH1 O21 C21 O22 1.2(5) y
RH1 O21 C21 C22 -177.4(2) y
C228 N22 C22 C23 92.2(4) y
C221 N22 C22 C23 -89.1(4) y
C228 N22 C22 C21 -136.0(3) y
C221 N22 C22 C21 42.7(4) y
O22 C21 C22 N22 59.3(4) y
O21 C21 C22 N22 -121.9(3) y
O22 C21 C22 C23 -172.7(3) y
O21 C21 C22 C23 6.0(5) y
N22 C22 C23 C24 -58.1(4) y
C21 C22 C23 C24 176.2(3) y
N22 C22 C23 C26 -175.4(3) y
C21 C22 C23 C26 58.9(5) y
N22 C22 C23 C25 62.7(4) y
C21 C22 C23 C25 -63.0(4) y
C228 N22 C221 O221 175.7(4) y
C22 N22 C221 O221 -3.1(6) y
C228 N22 C221 C222 -6.8(4) y
C22 N22 C221 C222 174.4(3) y
O221 C221 C222 C227 -179.4(4) y
N22 C221 C222 C227 3.2(4) y
O221 C221 C222 C223 1.8(6) y
N22 C221 C222 C223 -175.6(4) y
C227 C222 C223 C224 -1.5(6) y
C221 C222 C223 C224 177.1(4) y
C227 C222 C223 CL23 179.7(3) y
C221 C222 C223 CL23 -1.7(6) y
C222 C223 C224 C225 0.3(6) y
CL23 C223 C224 C225 179.1(3) y
C222 C223 C224 CL24 -179.1(3) y
CL23 C223 C224 CL24 -0.2(5) y
C223 C224 C225 C226 0.1(6) y
CL24 C224 C225 C226 179.5(3) y
C223 C224 C225 CL25 -177.6(3) y
CL24 C224 C225 CL25 1.7(5) y
C224 C225 C226 C227 0.6(6) y
CL25 C225 C226 C227 178.4(3) y
C224 C225 C226 CL26 -178.2(3) y
CL25 C225 C226 CL26 -0.4(5) y
C223 C222 C227 C226 2.3(6) y
C221 C222 C227 C226 -176.6(3) y
C223 C222 C227 C228 -179.9(3) y
C221 C222 C227 C228 1.2(4) y
C225 C226 C227 C222 -1.8(6) y
CL26 C226 C227 C222 177.0(3) y
C225 C226 C227 C228 -179.0(4) y
CL26 C226 C227 C228 -0.2(6) y
C221 N22 C228 O228 -171.7(4) y
C22 N22 C228 O228 7.1(6) y
C221 N22 C228 C227 7.5(4) y
C22 N22 C228 C227 -173.6(3) y
C222 C227 C228 O228 174.0(4) y
C226 C227 C228 O228 -8.5(7) y
C222 C227 C228 N22 -5.2(4) y
C226 C227 C228 N22 172.3(4) y
O21 RH1 O31 C31 -88.7(3) y
O11 RH1 O31 C31 88.4(3) y
O61 RH1 O31 C31 178.1(3) y
RH2 RH1 O31 C31 -0.7(3) y
O12 RH2 O32 C31 -90.1(3) y
O22 RH2 O32 C31 85.5(3) y
O51 RH2 O32 C31 -178.9(3) y
RH1 RH2 O32 C31 -2.9(3) y
RH1 O31 C31 O32 -1.6(5) y
RH1 O31 C31 C32 -180.0(2) y
RH2 O32 C31 O31 3.5(5) y
RH2 O32 C31 C32 -178.1(2) y
C328 N32 C32 C31 -125.8(4) y
C321 N32 C32 C31 42.6(5) y
C328 N32 C32 C33 103.0(4) y
C321 N32 C32 C33 -88.5(5) y
O31 C31 C32 N32 -131.4(4) y
O32 C31 C32 N32 50.0(4) y
O31 C31 C32 C33 -2.8(5) y
O32 C31 C32 C33 178.7(3) y
N32 C32 C33 C34 63.0(5) y
C31 C32 C33 C34 -63.0(5) y
N32 C32 C33 C35 -174.8(4) y
C31 C32 C33 C35 59.2(5) y
N32 C32 C33 C36 -59.0(5) y
C31 C32 C33 C36 175.0(4) y
C328 N32 C321 O321 173.2(4) y
C32 N32 C321 O321 3.8(7) y
C328 N32 C321 C322 -5.5(4) y
C32 N32 C321 C322 -174.9(3) y
O321 C321 C322 C323 5.1(7) y
N32 C321 C322 C323 -176.3(4) y
O321 C321 C322 C327 -175.1(4) y
N32 C321 C322 C327 3.6(4) y
C327 C322 C323 C324 2.0(6) y
C321 C322 C323 C324 -178.2(4) y
C327 C322 C323 CL33 179.9(3) y
C321 C322 C323 CL33 -0.3(6) y
C322 C323 C324 C325 -0.8(6) y
CL33 C323 C324 C325 -178.8(3) y
C322 C323 C324 CL34 179.8(3) y
CL33 C323 C324 CL34 1.9(5) y
C323 C324 C325 C326 -0.3(6) y
CL34 C324 C325 C326 179.0(3) y
C323 C324 C325 CL35 179.3(3) y
CL34 C324 C325 CL35 -1.4(5) y
C324 C325 C326 C327 0.4(6) y
CL35 C325 C326 C327 -179.2(3) y
C324 C325 C326 CL36 -178.4(3) y
CL35 C325 C326 CL36 2.0(5) y
C325 C326 C327 C322 0.7(6) y
CL36 C326 C327 C322 179.5(3) y
C325 C326 C327 C328 179.1(4) y
CL36 C326 C327 C328 -2.1(6) y
C323 C322 C327 C326 -2.0(6) y
C321 C322 C327 C326 178.2(4) y
C323 C322 C327 C328 179.3(3) y
C321 C322 C327 C328 -0.6(4) y
C321 N32 C328 O328 -174.4(4) y
C32 N32 C328 O328 -4.8(6) y
C321 N32 C328 C327 5.1(4) y
C32 N32 C328 C327 174.7(3) y
C326 C327 C328 O328 -1.7(7) y
C322 C327 C328 O328 176.9(4) y
C326 C327 C328 N32 178.8(4) y
C322 C327 C328 N32 -2.7(4) y
O21 RH1 O41 C41 83.9(2) y
O11 RH1 O41 C41 -93.0(2) y
O61 RH1 O41 C41 177.2(3) y
RH2 RH1 O41 C41 -4.0(2) y
O12 RH2 O42 C41 84.8(2) y
O22 RH2 O42 C41 -90.8(2) y
O51 RH2 O42 C41 173.6(2) y
RH1 RH2 O42 C41 -2.4(2) y
RH2 O42 C41 O41 -0.2(4) y
RH2 O42 C41 C42 178.19(19) y
RH1 O41 C41 O42 3.5(5) y
RH1 O41 C41 C42 -174.8(2) y
C421 N42 C42 C43 -89.8(4) y
C428 N42 C42 C43 93.5(4) y
C421 N42 C42 C41 41.4(4) y
C428 N42 C42 C41 -135.4(3) y
O42 C41 C42 N42 45.5(4) y
O41 C41 C42 N42 -135.9(3) y
O42 C41 C42 C43 175.0(3) y
O41 C41 C42 C43 -6.5(4) y
N42 C42 C43 C44 67.8(4) y
C41 C42 C43 C44 -59.3(4) y
N42 C42 C43 C46 -168.6(3) y
C41 C42 C43 C46 64.3(4) y
N42 C42 C43 C45 -53.0(4) y
C41 C42 C43 C45 179.9(3) y
C428 N42 C421 O421 178.1(3) y
C42 N42 C421 O421 1.1(6) y
C428 N42 C421 C422 -0.8(4) y
C42 N42 C421 C422 -177.8(3) y
O421 C421 C422 C423 2.4(6) y
N42 C421 C422 C423 -178.7(4) y
O421 C421 C422 C427 -179.7(4) y
N42 C421 C422 C427 -0.8(4) y
C427 C422 C423 C424 -1.9(6) y
C421 C422 C423 C424 175.8(4) y
C427 C422 C423 CL43 178.5(3) y
C421 C422 C423 CL43 -3.9(6) y
C422 C423 C424 C425 -0.9(7) y
CL43 C423 C424 C425 178.8(4) y
C422 C423 C424 CL44 -179.5(3) y
CL43 C423 C424 CL44 0.1(5) y
C423 C424 C425 C426 2.1(7) y
CL44 C424 C425 C426 -179.3(4) y
C423 C424 C425 CL45 -176.4(4) y
CL44 C424 C425 CL45 2.3(6) y
C424 C425 C426 C427 -0.5(7) y
CL45 C425 C426 C427 178.0(4) y
C424 C425 C426 CL46 179.4(4) y
CL45 C425 C426 CL46 -2.2(6) y
C425 C426 C427 C422 -2.4(6) y
CL46 C426 C427 C422 177.8(3) y
C425 C426 C427 C428 -178.0(4) y
CL46 C426 C427 C428 2.2(7) y
C423 C422 C427 C426 3.6(6) y
C421 C422 C427 C426 -174.5(4) y
C423 C422 C427 C428 -179.9(3) y
C421 C422 C427 C428 2.0(4) y
C421 N42 C428 O428 -176.9(4) y
C42 N42 C428 O428 0.2(5) y
C421 N42 C428 C427 2.0(4) y
C42 N42 C428 C427 179.1(3) y
C426 C427 C428 O428 -7.4(7) y
C422 C427 C428 O428 176.4(4) y
C426 C427 C428 N42 173.7(4) y
C422 C427 C428 N42 -2.4(4) y
O42 RH2 O51 C52 -9.5(5) y
O32 RH2 O51 C52 171.6(5) y
O12 RH2 O51 C52 80.7(5) y
O22 RH2 O51 C52 -99.0(5) y
RH2 O51 C52 C53 -70.2(7) y
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 0.000 0.000 997.5 237.4
2 0.448 -0.004 -0.002 7258.9 1940.7
3 0.494 -0.010 0.438 7258.7 1940.7
4 0.500 0.500 0.500 997.5 237.4
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345108
