#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/53/4105350.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_4105350
loop_
_publ_author_name
'Vincent N. G. Lindsay'
'Wei Lin'
'André B. Charette'
_publ_section_title
;
 Experimental Evidence for the All-Up Reactive Conformation of Chiral
 Rhodium(II) Carboxylate Catalysts: Enantioselective Synthesis of
 cis-Cyclopropane α-Amino Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16383
_journal_page_last               16385
_journal_paper_doi               10.1021/ja9044955
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C56 H42 Br16 N4 O18 Rh2'
_chemical_formula_sum            'C56 H42 Br16 N4 O18 Rh2'
_chemical_formula_weight         2543.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   19.1770(3)
_cell_length_b                   22.7929(3)
_cell_length_c                   23.4525(3)
_cell_measurement_reflns_used    23472
_cell_measurement_temperature    150
_cell_measurement_theta_max      55.72
_cell_measurement_theta_min      2.70
_cell_volume                     10251.1(2)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_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      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            166241
_diffrn_reflns_theta_full        67.90
_diffrn_reflns_theta_max         67.90
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        3.70
_diffrn_standards_interval_time  900
_diffrn_standards_number         1123
_exptl_absorpt_coefficient_mu    10.326
_exptl_absorpt_correction_T_max  0.6616
_exptl_absorpt_correction_T_min  0.3705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_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 3857.3 Å³, 
37.6 % of the total unit-cell volume, was found.
946 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         0.688
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Friedel Pairs merged'
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         18546
_refine_ls_number_restraints     602
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                12581
_reflns_number_total             18546
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja9044955_si_004.cif
_cod_data_source_block           cha175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (114 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (202
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (336 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4105350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.17776(2) 0.75295(2) 0.67618(2) 0.05738(13) Uani 1 1 d U . .
Rh2 Rh 0.05380(2) 0.75390(2) 0.68201(2) 0.05515(13) Uani 1 1 d U A .
Br13 Br 0.35589(5) 0.45763(5) 0.83887(5) 0.1211(4) Uani 1 1 d U B .
Br14 Br 0.44503(5) 0.52505(7) 0.94086(6) 0.1550(6) Uani 1 1 d U . .
Br15 Br 0.40074(8) 0.65422(8) 0.98077(7) 0.1912(8) Uani 1 1 d U B .
Br16 Br 0.26648(7) 0.72104(5) 0.92135(6) 0.1404(5) Uani 1 1 d U . .
O11 O 0.1762(2) 0.6707(2) 0.71007(19) 0.0653(12) Uani 1 1 d U B .
O12 O 0.0580(2) 0.67005(19) 0.71021(18) 0.0601(11) Uani 1 1 d U . .
N12 N 0.1730(3) 0.5848(3) 0.7910(2) 0.0637(15) Uani 1 1 d U B .
C11 C 0.1174(4) 0.6485(3) 0.7207(3) 0.0620(18) Uani 1 1 d U B .
C12 C 0.1195(3) 0.5867(3) 0.7475(3) 0.0613(18) Uani 1 1 d DU . .
H12 H 0.1354 0.5596 0.7166 0.074 Uiso 1 1 calc R B .
C13 C 0.0481(3) 0.5641(3) 0.7665(3) 0.0667(19) Uani 1 1 d DU B .
H13 H 0.0149 0.5703 0.7342 0.080 Uiso 1 1 calc R . .
C14 C 0.0518(4) 0.4992(3) 0.7776(3) 0.078(2) Uani 1 1 d DU . .
H14A H 0.0689 0.4791 0.7434 0.117 Uiso 1 1 calc R B .
H14B H 0.0053 0.4845 0.7873 0.117 Uiso 1 1 calc R . .
H14C H 0.0837 0.4917 0.8095 0.117 Uiso 1 1 calc R . .
C15 C 0.0197(4) 0.5972(4) 0.8178(3) 0.082(2) Uani 1 1 d DU . .
H15A H 0.0473 0.5874 0.8516 0.123 Uiso 1 1 calc R B .
H15B H -0.0290 0.5860 0.8241 0.123 Uiso 1 1 calc R . .
H15C H 0.0224 0.6395 0.8106 0.123 Uiso 1 1 calc R . .
O121 O 0.2242(3) 0.4987(3) 0.7652(2) 0.0871(16) Uani 1 1 d U B .
O128 O 0.1534(2) 0.6751(2) 0.8343(2) 0.0726(13) Uani 1 1 d U . .
C121 C 0.2222(4) 0.5427(4) 0.7949(3) 0.0662(19) Uani 1 1 d U . .
C122 C 0.2727(3) 0.5623(4) 0.8407(3) 0.0682(19) Uani 1 1 d U B .
C123 C 0.3291(4) 0.5326(4) 0.8641(4) 0.091(2) Uani 1 1 d U . .
C124 C 0.3676(4) 0.5637(4) 0.9079(4) 0.091(2) Uani 1 1 d U B .
C125 C 0.3461(5) 0.6151(5) 0.9239(4) 0.109(3) Uani 1 1 d U . .
C126 C 0.2878(5) 0.6491(5) 0.9011(4) 0.109(3) Uani 1 1 d U B .
C127 C 0.2542(4) 0.6155(4) 0.8604(3) 0.071(2) Uani 1 1 d U . .
C128 C 0.1878(4) 0.6323(4) 0.8295(4) 0.075(2) Uani 1 1 d U B .
Br23 Br 0.33035(4) 0.55389(4) 0.40871(3) 0.0754(2) Uani 1 1 d U B .
Br24 Br 0.36258(5) 0.42411(4) 0.46631(4) 0.0993(3) Uani 1 1 d U . .
Br25 Br 0.26496(8) 0.37616(5) 0.57081(5) 0.1351(5) Uani 1 1 d U B .
Br26 Br 0.14091(6) 0.46049(4) 0.62402(4) 0.1069(3) Uani 1 1 d U . .
O21 O 0.0523(2) 0.72694(19) 0.59951(18) 0.0632(12) Uani 1 1 d U . .
O22 O 0.1681(2) 0.71620(19) 0.59784(18) 0.0598(11) Uani 1 1 d U B .
N22 N 0.1447(3) 0.6309(2) 0.5156(2) 0.0616(15) Uani 1 1 d U B .
C21 C 0.1082(3) 0.7127(3) 0.5764(3) 0.0555(16) Uani 1 1 d U B .
C22 C 0.1082(4) 0.6872(3) 0.5164(3) 0.072(2) Uani 1 1 d DU . .
H22 H 0.1319 0.7152 0.4898 0.086 Uiso 1 1 calc R B .
C23 C 0.0299(5) 0.6761(4) 0.4951(4) 0.114(3) Uani 1 1 d DU B .
H23 H 0.0010 0.6524 0.5221 0.136 Uiso 1 1 calc R . .
C24 C 0.0015(7) 0.7379(5) 0.4840(6) 0.189(6) Uani 1 1 d DU . .
H24A H 0.0158 0.7641 0.5150 0.283 Uiso 1 1 calc R B .
H24B H -0.0496 0.7365 0.4821 0.283 Uiso 1 1 calc R . .
H24C H 0.0200 0.7526 0.4477 0.283 Uiso 1 1 calc R . .
C25 C 0.0391(7) 0.6481(6) 0.4372(6) 0.204(6) Uani 1 1 d DU . .
H25A H 0.0570 0.6773 0.4103 0.307 Uiso 1 1 calc R B .
H25B H -0.0059 0.6333 0.4236 0.307 Uiso 1 1 calc R . .
H25C H 0.0723 0.6155 0.4401 0.307 Uiso 1 1 calc R . .
O221 O 0.2189(3) 0.6514(2) 0.4403(2) 0.0734(13) Uani 1 1 d U B .
O228 O 0.0954(2) 0.5893(2) 0.5942(2) 0.0739(14) Uani 1 1 d U . .
C221 C 0.1987(3) 0.6193(3) 0.4771(3) 0.0614(19) Uani 1 1 d U . .
C222 C 0.2255(3) 0.5599(3) 0.4933(3) 0.0493(15) Uani 1 1 d U B .
C223 C 0.2766(3) 0.5246(3) 0.4705(3) 0.0617(18) Uani 1 1 d U . .
C224 C 0.2904(3) 0.4714(3) 0.4935(3) 0.070(2) Uani 1 1 d U B .
C225 C 0.2487(4) 0.4506(3) 0.5395(3) 0.077(2) Uani 1 1 d U . .
C226 C 0.1951(4) 0.4870(3) 0.5614(3) 0.068(2) Uani 1 1 d U B .
C227 C 0.1845(3) 0.5407(3) 0.5397(3) 0.0582(17) Uani 1 1 d U . .
C228 C 0.1355(3) 0.5864(3) 0.5552(3) 0.0561(17) Uani 1 1 d U B .
Br33 Br 0.25961(4) 0.78214(4) 0.43406(4) 0.0815(2) Uani 1 1 d U B .
Br34 Br 0.39591(4) 0.84842(5) 0.37608(4) 0.0974(3) Uani 1 1 d U . .
Br35 Br 0.44204(4) 0.97979(4) 0.41937(4) 0.0972(3) Uani 1 1 d U B .
Br36 Br 0.35027(5) 1.04598(4) 0.51966(4) 0.0958(3) Uani 1 1 d U . .
O31 O 0.1725(2) 0.8340(2) 0.64124(18) 0.0621(12) Uani 1 1 d U B .
O32 O 0.0555(2) 0.83811(19) 0.65257(18) 0.0614(12) Uani 1 1 d U . .
N32 N 0.1666(3) 0.9184(3) 0.5618(2) 0.0651(15) Uani 1 1 d U B .
C31 C 0.1126(4) 0.8569(3) 0.6351(3) 0.0567(17) Uani 1 1 d U B .
C32 C 0.1096(3) 0.9175(3) 0.6056(3) 0.0697(19) Uani 1 1 d DU . .
H32 H 0.1225 0.9471 0.6352 0.084 Uiso 1 1 calc R B .
C33 C 0.0394(4) 0.9354(3) 0.5826(3) 0.079(2) Uani 1 1 d DU B .
H33 H 0.0066 0.9339 0.6158 0.095 Uiso 1 1 calc R . .
C34 C 0.0091(4) 0.8945(4) 0.5381(3) 0.087(2) Uani 1 1 d DU . .
H34A H 0.0377 0.8961 0.5035 0.130 Uiso 1 1 calc R B .
H34B H -0.0386 0.9066 0.5291 0.130 Uiso 1 1 calc R . .
H34C H 0.0087 0.8543 0.5530 0.130 Uiso 1 1 calc R . .
C35 C 0.0414(5) 0.9987(4) 0.5640(4) 0.115(3) Uani 1 1 d DU . .
H35A H -0.0063 1.0131 0.5586 0.173 Uiso 1 1 calc R B .
H35B H 0.0671 1.0019 0.5280 0.173 Uiso 1 1 calc R . .
H35C H 0.0648 1.0223 0.5933 0.173 Uiso 1 1 calc R . .
O321 O 0.1475(2) 0.8276(2) 0.52036(19) 0.0605(11) Uani 1 1 d U B .
O328 O 0.2153(3) 1.0054(2) 0.5882(2) 0.0812(15) Uani 1 1 d U . .
C321 C 0.1817(4) 0.8721(3) 0.5250(3) 0.0634(18) Uani 1 1 d U . .
C322 C 0.2475(3) 0.8881(3) 0.4947(3) 0.0638(19) Uani 1 1 d U B .
C323 C 0.2850(3) 0.8592(3) 0.4550(3) 0.0674(19) Uani 1 1 d U . .
C324 C 0.3419(3) 0.8873(3) 0.4314(3) 0.0656(19) Uani 1 1 d U B .
C325 C 0.3615(3) 0.9425(3) 0.4502(3) 0.071(2) Uani 1 1 d U . .
C326 C 0.3245(4) 0.9712(3) 0.4919(3) 0.0679(19) Uani 1 1 d U B .
C327 C 0.2657(3) 0.9442(3) 0.5150(3) 0.0619(18) Uani 1 1 d U . .
C328 C 0.2159(4) 0.9618(4) 0.5600(3) 0.068(2) Uani 1 1 d U B .
Br43 Br 0.35169(5) 0.95275(5) 0.94208(4) 0.1036(3) Uani 1 1 d U B .
Br44 Br 0.38030(4) 1.08354(5) 0.88627(4) 0.0983(3) Uani 1 1 d U . .
Br45 Br 0.27963(5) 1.13141(5) 0.78359(5) 0.1041(3) Uani 1 1 d U B .
Br46 Br 0.15460(5) 1.04668(5) 0.73259(5) 0.1067(3) Uani 1 1 d U . .
O41 O 0.0625(2) 0.7804(2) 0.76337(19) 0.0641(12) Uani 1 1 d U . .
O42 O 0.1792(2) 0.7901(2) 0.75527(18) 0.0629(12) Uani 1 1 d U B .
N42 N 0.1630(3) 0.8745(3) 0.8427(2) 0.0674(16) Uani 1 1 d U B .
C41 C 0.1228(4) 0.7940(3) 0.7820(3) 0.0654(19) Uani 1 1 d U B .
C42 C 0.1272(3) 0.8174(3) 0.8419(3) 0.070(2) Uani 1 1 d DU . .
H42 H 0.1598 0.7901 0.8619 0.084 Uiso 1 1 calc R B .
C43 C 0.0602(4) 0.8147(4) 0.8767(3) 0.089(2) Uani 1 1 d DU B .
H43 H 0.0383 0.7755 0.8701 0.107 Uiso 1 1 calc R . .
C44 C 0.0754(7) 0.8202(6) 0.9392(5) 0.181(5) Uani 1 1 d DU . .
H44A H 0.0760 0.7811 0.9566 0.272 Uiso 1 1 calc R B .
H44B H 0.0392 0.8441 0.9574 0.272 Uiso 1 1 calc R . .
H44C H 0.1209 0.8389 0.9445 0.272 Uiso 1 1 calc R . .
C45 C 0.0125(5) 0.8578(5) 0.8586(5) 0.134(4) Uani 1 1 d DU . .
H45A H 0.0048 0.8541 0.8174 0.201 Uiso 1 1 calc R B .
H45B H 0.0314 0.8969 0.8670 0.201 Uiso 1 1 calc R . .
H45C H -0.0318 0.8526 0.8787 0.201 Uiso 1 1 calc R . .
O421 O 0.2412(3) 0.8557(3) 0.9140(2) 0.0931(16) Uani 1 1 d U B .
O428 O 0.1079(3) 0.9177(2) 0.7649(2) 0.0800(14) Uani 1 1 d U . .
C421 C 0.2179(4) 0.8878(4) 0.8778(3) 0.069(2) Uani 1 1 d U . .
C422 C 0.2421(3) 0.9471(3) 0.8622(3) 0.0606(18) Uani 1 1 d U B .
C423 C 0.2965(3) 0.9807(4) 0.8830(3) 0.071(2) Uani 1 1 d U . .
C424 C 0.3063(3) 1.0355(4) 0.8597(3) 0.071(2) Uani 1 1 d U B .
C425 C 0.2620(4) 1.0560(3) 0.8131(3) 0.074(2) Uani 1 1 d U . .
C426 C 0.2102(4) 1.0221(4) 0.7934(3) 0.073(2) Uani 1 1 d U B .
C427 C 0.2011(3) 0.9676(4) 0.8172(3) 0.0675(19) Uani 1 1 d U . .
C428 C 0.1507(4) 0.9196(4) 0.8027(3) 0.073(2) Uani 1 1 d U B .
O51 O -0.0637(8) 0.7593(7) 0.6907(7) 0.0717(10) Uiso 0.50 1 d PD A -1
C52 C -0.0993(7) 0.7431(6) 0.7421(7) 0.0717(10) Uiso 0.50 1 d PD A -1
H52A H -0.0669 0.7463 0.7748 0.086 Uiso 0.50 1 calc PR A -1
H52B H -0.1148 0.7017 0.7393 0.086 Uiso 0.50 1 calc PR A -1
C53 C -0.1599(6) 0.7810(6) 0.7517(5) 0.0717(10) Uiso 0.50 1 d PD A -1
H53A H -0.1506 0.8092 0.7829 0.086 Uiso 0.50 1 calc PR A -1
H53B H -0.2015 0.7574 0.7618 0.086 Uiso 0.50 1 calc PR A -1
C54 C -0.1708(5) 0.8127(6) 0.6961(5) 0.0717(10) Uiso 0.50 1 d PD A -1
H54A H -0.2124 0.7972 0.6760 0.086 Uiso 0.50 1 calc PR A -1
H54B H -0.1772 0.8553 0.7026 0.086 Uiso 0.50 1 calc PR A -1
C55 C -0.1074(7) 0.8015(7) 0.6629(5) 0.0717(10) Uiso 0.50 1 d PD A -1
H55A H -0.1203 0.7868 0.6246 0.086 Uiso 0.50 1 calc PR A -1
H55B H -0.0814 0.8387 0.6580 0.086 Uiso 0.50 1 calc PR A -1
O61 O -0.0652(8) 0.7554(7) 0.6917(7) 0.0717(10) Uiso 0.50 1 d PD A -2
C62 C -0.0897(8) 0.7460(6) 0.7487(6) 0.0717(10) Uiso 0.50 1 d PD A -2
H62A H -0.0494 0.7411 0.7746 0.086 Uiso 0.50 1 calc PR A -2
H62B H -0.1177 0.7096 0.7500 0.086 Uiso 0.50 1 calc PR A -2
C63 C -0.1324(6) 0.7954(6) 0.7683(5) 0.0717(10) Uiso 0.50 1 d PD A -2
H63A H -0.1139 0.8116 0.8044 0.086 Uiso 0.50 1 calc PR A -2
H63B H -0.1813 0.7829 0.7744 0.086 Uiso 0.50 1 calc PR A -2
C64 C -0.1282(6) 0.8404(5) 0.7213(5) 0.0717(10) Uiso 0.50 1 d PD A -2
H64A H -0.1752 0.8551 0.7113 0.086 Uiso 0.50 1 calc PR A -2
H64B H -0.0987 0.8739 0.7329 0.086 Uiso 0.50 1 calc PR A -2
C65 C -0.0970(7) 0.8091(6) 0.6730(5) 0.0717(10) Uiso 0.50 1 d PD A -2
H65A H -0.1334 0.8003 0.6443 0.086 Uiso 0.50 1 calc PR A -2
H65B H -0.0614 0.8343 0.6547 0.086 Uiso 0.50 1 calc PR A -2
O71 O 0.3050(5) 0.7523(4) 0.6709(4) 0.183(3) Uiso 1 1 d . B -2
H71A H 0.3068 0.7219 0.6609 0.274 Uiso 1 1 d . C -2
H71B H 0.3428 0.7716 0.6784 0.274 Uiso 1 1 d . D -2
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'
Br Br -0.6763 1.2805 '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
O31 RH1 O22 90.31(17) y
O31 RH1 O11 176.17(18) y
O22 RH1 O11 88.39(18) y
O31 RH1 O42 89.45(18) y
O22 RH1 O42 175.56(18) y
O11 RH1 O42 91.56(18) y
O31 RH1 RH2 87.99(12) y
O22 RH1 RH2 87.98(12) y
O11 RH1 RH2 88.36(13) y
O42 RH1 RH2 87.58(13) y
O31 RH1 O71 92.0(3) y
O22 RH1 O71 92.5(2) y
O11 RH1 O71 91.6(3) y
O42 RH1 O71 92.0(2) y
RH2 RH1 O71 179.6(2) y
O41 RH2 O12 88.29(18) y
O41 RH2 O21 176.05(18) y
O12 RH2 O21 91.50(18) y
O41 RH2 O32 92.14(18) y
O12 RH2 O32 176.69(18) y
O21 RH2 O32 87.85(17) y
O41 RH2 O51 88.9(5) y
O12 RH2 O51 93.5(4) y
O21 RH2 O51 95.1(5) y
O32 RH2 O51 89.8(4) y
O41 RH2 O61 89.1(5) y
O12 RH2 O61 91.3(4) y
O21 RH2 O61 94.9(5) y
O32 RH2 O61 92.0(4) y
O51 RH2 O61 2.3(7) y
O41 RH2 RH1 88.55(12) y
O12 RH2 RH1 88.29(12) y
O21 RH2 RH1 87.50(12) y
O32 RH2 RH1 88.44(13) y
O51 RH2 RH1 176.8(4) y
O61 RH2 RH1 177.6(4) y
C11 O11 RH1 117.3(4) y
C11 O12 RH2 117.8(4) y
C121 N12 C128 110.8(6) y
C121 N12 C12 124.4(6) y
C128 N12 C12 124.1(6) y
O11 C11 O12 127.8(6) y
O11 C11 C12 115.0(6) y
O12 C11 C12 117.2(6) y
N12 C12 C13 114.8(5) y
N12 C12 C11 109.4(5) y
C13 C12 C11 113.7(6) y
N12 C12 H12 106.1 ?
C13 C12 H12 106.1 ?
C11 C12 H12 106.1 ?
C14 C13 C15 111.6(6) y
C14 C13 C12 109.8(6) y
C15 C13 C12 112.6(6) y
C14 C13 H13 107.5 ?
C15 C13 H13 107.5 ?
C12 C13 H13 107.5 ?
C13 C14 H14A 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C13 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 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 ?
O121 C121 N12 124.5(7) y
O121 C121 C122 128.9(7) y
N12 C121 C122 106.6(7) y
C127 C122 C123 120.7(8) y
C127 C122 C121 109.9(7) y
C123 C122 C121 129.4(8) y
C122 C123 C124 116.0(8) y
C122 C123 BR13 122.1(7) y
C124 C123 BR13 121.8(7) y
C125 C124 C123 118.9(8) y
C125 C124 BR14 123.5(8) y
C123 C124 BR14 117.6(7) y
C124 C125 C126 127.9(1) y
C124 C125 BR15 116.6(8) y
C126 C125 BR15 115.3(8) y
C127 C126 C125 108.5(9) y
C127 C126 BR16 126.5(7) y
C125 C126 BR16 125.0(8) y
C122 C127 C126 127.7(8) y
C122 C127 C128 106.7(7) y
C126 C127 C128 125.6(8) y
O128 C128 N12 124.8(7) y
O128 C128 C127 129.2(8) y
N12 C128 C127 106.0(7) y
C21 O21 RH2 118.9(4) y
C21 O22 RH1 118.2(4) y
C228 N22 C221 112.8(6) y
C228 N22 C22 125.0(6) y
C221 N22 C22 121.9(6) y
O21 C21 O22 126.6(6) y
O21 C21 C22 120.2(6) y
O22 C21 C22 113.2(6) y
N22 C22 C21 110.2(6) y
N22 C22 C23 107.8(6) y
C21 C22 C23 110.3(6) y
N22 C22 H22 109.5 ?
C21 C22 H22 109.5 ?
C23 C22 H22 109.5 ?
C25 C23 C24 106.1(9) y
C25 C23 C22 103.7(8) y
C24 C23 C22 103.9(8) y
C25 C23 H23 114 ?
C24 C23 H23 114 ?
C22 C23 H23 114 ?
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 ?
O221 C221 N22 126.1(7) y
O221 C221 C222 128.7(6) y
N22 C221 C222 105.2(6) y
C223 C222 C227 120.9(6) y
C223 C222 C221 132.5(6) y
C227 C222 C221 106.6(6) y
C224 C223 C222 120.6(7) y
C224 C223 BR23 120.9(6) y
C222 C223 BR23 118.5(5) y
C223 C224 C225 119.4(7) y
C223 C224 BR24 121.8(6) y
C225 C224 BR24 118.9(6) y
C226 C225 C224 119.2(7) y
C226 C225 BR25 120.5(6) y
C224 C225 BR25 120.3(6) y
C227 C226 C225 120.4(7) y
C227 C226 BR26 120.1(6) y
C225 C226 BR26 119.5(6) y
C226 C227 C222 119.5(6) y
C226 C227 C228 131.1(7) y
C222 C227 C228 109.3(6) y
O228 C228 N22 123.5(6) y
O228 C228 C227 130.5(7) y
N22 C228 C227 106.0(6) y
C31 O31 RH1 117.8(4) y
C31 O32 RH2 116.7(4) y
C328 N32 C321 112.6(6) y
C328 N32 C32 122.3(6) y
C321 N32 C32 124.4(6) y
O32 C31 O31 128.1(6) y
O32 C31 C32 115.0(6) y
O31 C31 C32 116.8(6) y
N32 C32 C33 113.7(6) y
N32 C32 C31 107.0(5) y
C33 C32 C31 115.8(6) y
N32 C32 H32 106.6 ?
C33 C32 H32 106.6 ?
C31 C32 H32 106.6 ?
C35 C33 C32 109.9(7) y
C35 C33 C34 113.5(7) y
C32 C33 C34 114.9(6) y
C35 C33 H33 105.9 ?
C32 C33 H33 105.9 ?
C34 C33 H33 105.9 ?
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 ?
O321 C321 N32 125.2(6) y
O321 C321 C322 128.1(7) y
N32 C321 C322 106.7(6) y
C323 C322 C327 123.0(7) y
C323 C322 C321 131.4(7) y
C327 C322 C321 105.6(6) y
C322 C323 C324 118.1(7) y
C322 C323 BR33 119.7(6) y
C324 C323 BR33 122.2(6) y
C323 C324 C325 120.6(7) y
C323 C324 BR34 119.4(6) y
C325 C324 BR34 119.8(5) y
C326 C325 C324 121.2(7) y
C326 C325 BR35 118.5(6) y
C324 C325 BR35 120.3(6) y
C325 C326 C327 118.9(7) y
C325 C326 BR36 122.6(6) y
C327 C326 BR36 118.5(6) y
C326 C327 C322 118.1(6) y
C326 C327 C328 132.7(7) y
C322 C327 C328 109.2(6) y
O328 C328 N32 125.3(7) y
O328 C328 C327 128.9(7) y
N32 C328 C327 105.8(7) y
C41 O41 RH2 118.3(4) y
C41 O42 RH1 118.2(4) y
C421 N42 C428 111.4(6) y
C421 N42 C42 124.2(6) y
C428 N42 C42 123.9(6) y
O42 C41 O41 126.5(7) y
O42 C41 C42 116.3(6) y
O41 C41 C42 117.2(6) y
N42 C42 C41 110.5(6) y
N42 C42 C43 115.1(6) y
C41 C42 C43 116.0(6) y
N42 C42 H42 104.6 ?
C41 C42 H42 104.6 ?
C43 C42 H42 104.6 ?
C45 C43 C44 111.2(9) y
C45 C43 C42 111.0(8) y
C44 C43 C42 110.8(8) y
C45 C43 H43 107.9 ?
C44 C43 H43 107.9 ?
C42 C43 H43 107.9 ?
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 ?
O421 C421 N42 124.9(7) y
O421 C421 C422 127.9(7) y
N42 C421 C422 107.2(6) y
C423 C422 C427 120.3(7) y
C423 C422 C421 131.1(7) y
C427 C422 C421 108.5(6) y
C424 C423 C422 117.8(7) y
C424 C423 BR43 122.0(6) y
C422 C423 BR43 120.2(6) y
C423 C424 C425 120.5(7) y
C423 C424 BR44 119.7(6) y
C425 C424 BR44 119.8(6) y
C426 C425 C424 120.3(7) y
C426 C425 BR45 122.1(6) y
C424 C425 BR45 117.5(5) y
C425 C426 C427 118.3(7) y
C425 C426 BR46 120.9(7) y
C427 C426 BR46 120.7(6) y
C426 C427 C422 122.7(7) y
C426 C427 C428 130.5(7) y
C422 C427 C428 106.9(7) y
O428 C428 N42 125.0(7) y
O428 C428 C427 129.1(8) y
N42 C428 C427 105.8(6) y
C55 O51 C52 106.1(6) y
C55 O51 RH2 125.3(9) y
C52 O51 RH2 122.4(9) y
O51 C52 C53 110.8(5) y
O51 C52 H52A 109.5 ?
C53 C52 H52A 109.5 ?
O51 C52 H52B 109.5 ?
C53 C52 H52B 109.5 ?
H52A C52 H52B 108.1 ?
C52 C53 C54 105.0(3) y
C52 C53 H53A 110.7 ?
C54 C53 H53A 110.7 ?
C52 C53 H53B 110.7 ?
C54 C53 H53B 110.7 ?
H53A C53 H53B 108.8 ?
C55 C54 C53 105.2(3) y
C55 C54 H54A 110.7 ?
C53 C54 H54A 110.7 ?
C55 C54 H54B 110.7 ?
C53 C54 H54B 110.7 ?
H54A C54 H54B 108.8 ?
O51 C55 C54 111.1(5) y
O51 C55 H55A 109.4 ?
C54 C55 H55A 109.4 ?
O51 C55 H55B 109.4 ?
C54 C55 H55B 109.4 ?
H55A C55 H55B 108 ?
C62 O61 C65 105.9(6) y
C62 O61 RH2 114.6(1) y
C65 O61 RH2 113.9(9) y
O61 C62 C63 111.1(5) y
O61 C62 H62A 109.4 ?
C63 C62 H62A 109.4 ?
O61 C62 H62B 109.4 ?
C63 C62 H62B 109.4 ?
H62A C62 H62B 108 ?
C62 C63 C64 105.2(3) y
C62 C63 H63A 110.7 ?
C64 C63 H63A 110.7 ?
C62 C63 H63B 110.7 ?
C64 C63 H63B 110.7 ?
H63A C63 H63B 108.8 ?
C65 C64 C63 104.9(3) y
C65 C64 H64A 110.8 ?
C63 C64 H64A 110.8 ?
C65 C64 H64B 110.8 ?
C63 C64 H64B 110.8 ?
H64A C64 H64B 108.8 ?
O61 C65 C64 110.5(5) y
O61 C65 H65A 109.5 ?
C64 C65 H65A 109.5 ?
O61 C65 H65B 109.5 ?
C64 C65 H65B 109.5 ?
H65A C65 H65B 108.1 ?
RH1 O71 H71A 94 ?
RH1 O71 H71B 145.4 ?
H71A O71 H71B 120.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 O31 2.023(5) y
Rh1 O22 2.028(4) y
Rh1 O11 2.037(5) y
Rh1 O42 2.039(4) y
Rh1 Rh2 2.3813(6) y
Rh1 O71 2.443(10) y
Rh2 O41 2.008(4) y
Rh2 O12 2.024(4) y
Rh2 O21 2.030(4) y
Rh2 O32 2.040(4) y
Rh2 O51 2.265(14) y
Rh2 O61 2.295(14) y
Br13 C123 1.881(9) y
Br14 C124 1.891(8) y
Br15 C125 1.915(10) y
Br16 C126 1.757(11) y
O11 C11 1.260(8) y
O12 C11 1.264(8) y
N12 C121 1.350(9) y
N12 C128 1.439(10) y
N12 C12 1.447(8) y
C11 C12 1.545(9) y
C12 C13 1.530(8) y
C12 H12 1 ?
C13 C14 1.503(9) y
C13 C15 1.520(9) y
C13 H13 1 ?
C14 H14a 0.98 ?
C14 H14b 0.98 ?
C14 H14c 0.98 ?
C15 H15a 0.98 ?
C15 H15b 0.98 ?
C15 H15c 0.98 ?
O121 C121 1.221(9) y
O128 C128 1.184(9) y
C121 C122 1.514(10) y
C122 C127 1.344(10) y
C122 C123 1.388(10) y
C123 C124 1.449(12) y
C124 C125 1.299(12) y
C125 C126 1.461(12) y
C126 C127 1.383(12) y
C127 C128 1.513(10) y
Br23 C223 1.900(7) y
Br24 C224 1.867(7) y
Br25 C225 1.875(8) y
Br26 C226 1.897(7) y
O21 C21 1.243(7) y
O22 C21 1.258(7) y
N22 C228 1.388(8) y
N22 C221 1.400(8) y
N22 C22 1.462(9) y
C21 C22 1.522(9) y
C22 C23 1.604(10) y
C22 H22 1 ?
C23 C25 1.511(12) y
C23 C24 1.533(12) y
C23 H23 1 ?
C24 H24a 0.98 ?
C24 H24b 0.98 ?
C24 H24c 0.98 ?
C25 H25a 0.98 ?
C25 H25b 0.98 ?
C25 H25c 0.98 ?
O221 C221 1.196(8) y
O228 C228 1.196(7) y
C221 C222 1.496(9) y
C222 C223 1.377(9) y
C222 C227 1.412(9) y
C223 C224 1.352(10) y
C224 C225 1.425(10) y
C225 C226 1.417(10) y
C226 C227 1.341(9) y
C227 C228 1.450(9) y
Br33 C323 1.887(8) y
Br34 C324 1.883(7) y
Br35 C325 1.905(7) y
Br36 C326 1.891(7) y
O31 C31 1.270(7) y
O32 C31 1.244(7) y
N32 C328 1.370(9) y
N32 C321 1.394(9) y
N32 C32 1.499(8) y
C31 C32 1.545(9) y
C32 C33 1.508(9) y
C32 H32 1 ?
C33 C35 1.508(9) y
C33 C34 1.515(9) y
C33 H33 1 ?
C34 H34a 0.98 ?
C34 H34b 0.98 ?
C34 H34c 0.98 ?
C35 H35a 0.98 ?
C35 H35b 0.98 ?
C35 H35c 0.98 ?
O321 C321 1.214(8) y
O328 C328 1.193(8) y
C321 C322 1.494(9) y
C322 C323 1.348(9) y
C322 C327 1.408(9) y
C323 C324 1.381(9) y
C324 C325 1.384(10) y
C325 C326 1.375(10) y
C326 C327 1.394(9) y
C327 C328 1.479(9) y
Br43 C423 1.857(8) y
Br44 C424 1.898(7) y
Br45 C425 1.884(8) y
Br46 C426 1.866(7) y
O41 C41 1.275(8) y
O42 C41 1.254(8) y
N42 C421 1.371(9) y
N42 C428 1.412(10) y
N42 C42 1.471(9) y
C41 C42 1.506(10) y
C42 C43 1.523(9) y
C42 H42 1 ?
C43 C45 1.408(10) y
C43 C44 1.501(11) y
C43 H43 1 ?
C44 H44a 0.98 ?
C44 H44b 0.98 ?
C44 H44c 0.98 ?
C45 H45a 0.98 ?
C45 H45b 0.98 ?
C45 H45c 0.98 ?
O421 C421 1.206(8) y
O428 C428 1.209(8) y
C421 C422 1.474(10) y
C422 C423 1.384(9) y
C422 C427 1.396(9) y
C423 C424 1.376(10) y
C424 C425 1.46(1) y
C425 C426 1.341(9) y
C426 C427 1.373(10) y
C427 C428 1.499(10) y
O51 C55 1.433(6) y
O51 C52 1.434(6) y
C52 C53 1.466(8) y
C52 H52a 0.99 ?
C52 H52b 0.99 ?
C53 C54 1.506(12) y
C53 H53a 0.99 ?
C53 H53b 0.99 ?
C54 C55 1.466(8) y
C54 H54a 0.99 ?
C54 H54b 0.99 ?
C55 H55a 0.99 ?
C55 H55b 0.99 ?
O61 C62 1.434(6) y
O61 C65 1.434(6) y
C62 C63 1.466(8) y
C62 H62a 0.99 ?
C62 H62b 0.99 ?
C63 C64 1.506(12) y
C63 H63a 0.99 ?
C63 H63b 0.99 ?
C64 C65 1.467(8) y
C64 H64a 0.99 ?
C64 H64b 0.99 ?
C65 H65a 0.99 ?
C65 H65b 0.99 ?
O71 H71a 0.7323 ?
O71 H71b 0.8661 ?
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
O31 RH1 RH2 O41 -96.53(18) y
O22 RH1 RH2 O41 173.08(18) y
O11 RH1 RH2 O41 84.63(19) y
O42 RH1 RH2 O41 -7.00(19) y
O71 RH1 RH2 O41 -6(33) y
O31 RH1 RH2 O12 175.13(17) y
O22 RH1 RH2 O12 84.75(17) y
O11 RH1 RH2 O12 -3.70(18) y
O42 RH1 RH2 O12 -95.33(18) y
O71 RH1 RH2 O12 -94(33) y
O31 RH1 RH2 O21 83.56(17) y
O22 RH1 RH2 O21 -6.82(18) y
O11 RH1 RH2 O21 -95.27(18) y
O42 RH1 RH2 O21 173.09(18) y
O71 RH1 RH2 O21 174(10) y
O31 RH1 RH2 O32 -4.35(17) y
O22 RH1 RH2 O32 -94.74(17) y
O11 RH1 RH2 O32 176.81(17) y
O42 RH1 RH2 O32 85.18(18) y
O71 RH1 RH2 O32 86(33) y
O31 RH1 RH2 O51 -60(7) y
O22 RH1 RH2 O51 -150(7) y
O11 RH1 RH2 O51 121(7) y
O42 RH1 RH2 O51 30(7) y
O71 RH1 RH2 O51 30(34) y
O31 RH1 RH2 O61 -105(9) y
O22 RH1 RH2 O61 164(9) y
O11 RH1 RH2 O61 76(9) y
O42 RH1 RH2 O61 -16(9) y
O71 RH1 RH2 O61 -15(35) y
O31 RH1 O11 C11 -16(3) y
O22 RH1 O11 C11 -86.4(5) y
O42 RH1 O11 C11 89.2(5) y
RH2 RH1 O11 C11 1.6(5) y
O71 RH1 O11 C11 -178.8(5) y
O41 RH2 O12 C11 -81.7(5) y
O21 RH2 O12 C11 94.4(5) y
O32 RH2 O12 C11 16(3) y
O51 RH2 O12 C11 -170.4(6) y
O61 RH2 O12 C11 -170.7(6) y
RH1 RH2 O12 C11 6.9(4) y
RH1 O11 C11 O12 3.8(9) y
RH1 O11 C11 C12 -178.7(4) y
RH2 O12 C11 O11 -8.2(9) y
RH2 O12 C11 C12 174.4(4) y
C121 N12 C12 C13 100.0(8) y
C128 N12 C12 C13 -90.9(8) y
C121 N12 C12 C11 -130.7(7) y
C128 N12 C12 C11 38.4(8) y
O11 C11 C12 N12 43.1(8) y
O12 C11 C12 N12 -139.2(6) y
O11 C11 C12 C13 172.9(6) y
O12 C11 C12 C13 -9.3(8) y
N12 C12 C13 C14 -67.5(8) y
C11 C12 C13 C14 165.4(6) y
N12 C12 C13 C15 57.6(8) y
C11 C12 C13 C15 -69.5(8) y
C128 N12 C121 O121 -176.6(7) y
C12 N12 C121 O121 -6.2(11) y
C128 N12 C121 C122 1.8(7) y
C12 N12 C121 C122 172.2(6) y
O121 C121 C122 C127 175.6(7) y
N12 C121 C122 C127 -2.7(8) y
O121 C121 C122 C123 -7.4(13) y
N12 C121 C122 C123 174.3(7) y
C127 C122 C123 C124 -3.2(11) y
C121 C122 C123 C124 -179.9(7) y
C127 C122 C123 BR13 178.9(6) y
C121 C122 C123 BR13 2.2(11) y
C122 C123 C124 C125 2.7(12) y
BR13 C123 C124 C125 -179.3(7) y
C122 C123 C124 BR14 -179.8(6) y
BR13 C123 C124 BR14 -1.9(1) y
C123 C124 C125 C126 -3.5(15) y
BR14 C124 C125 C126 179.2(7) y
C123 C124 C125 BR15 -178.8(6) y
BR14 C124 C125 BR15 4(11) y
C124 C125 C126 C127 4(14) y
BR15 C125 C126 C127 179.3(6) y
C124 C125 C126 BR16 -174.5(8) y
BR15 C125 C126 BR16 0.8(11) y
C123 C122 C127 C126 4.6(13) y
C121 C122 C127 C126 -178.1(8) y
C123 C122 C127 C128 -175.0(7) y
C121 C122 C127 C128 2.3(8) y
C125 C126 C127 C122 -4.5(12) y
BR16 C126 C127 C122 174.0(7) y
C125 C126 C127 C128 175.0(7) y
BR16 C126 C127 C128 -6.4(13) y
C121 N12 C128 O128 179.2(7) y
C12 N12 C128 O128 8.8(12) y
C121 N12 C128 C127 -0.5(8) y
C12 N12 C128 C127 -170.9(6) y
C122 C127 C128 O128 179.1(8) y
C126 C127 C128 O128 -0.5(14) y
C122 C127 C128 N12 -1.2(8) y
C126 C127 C128 N12 179.2(8) y
O41 RH2 O21 C21 7(3) y
O12 RH2 O21 C21 -80.0(5) y
O32 RH2 O21 C21 96.7(5) y
O51 RH2 O21 C21 -173.7(6) y
O61 RH2 O21 C21 -171.4(6) y
RH1 RH2 O21 C21 8.2(5) y
O31 RH1 O22 C21 -80.1(5) y
O11 RH1 O22 C21 96.3(5) y
O42 RH1 O22 C21 7(3) y
RH2 RH1 O22 C21 7.9(4) y
O71 RH1 O22 C21 -172.1(5) y
RH2 O21 C21 O22 -4.4(9) y
RH2 O21 C21 C22 174.7(5) y
RH1 O22 C21 O21 -3.8(9) y
RH1 O22 C21 C22 177.0(4) y
C228 N22 C22 C21 45.5(8) y
C221 N22 C22 C21 -127.7(6) y
C228 N22 C22 C23 -74.9(8) y
C221 N22 C22 C23 111.8(7) y
O21 C21 C22 N22 -125.7(6) y
O22 C21 C22 N22 53.5(8) y
O21 C21 C22 C23 -6.8(9) y
O22 C21 C22 C23 172.5(6) y
N22 C22 C23 C25 -56.5(1) y
C21 C22 C23 C25 -176.9(8) y
N22 C22 C23 C24 -167.3(8) y
C21 C22 C23 C24 72.3(9) y
C228 N22 C221 O221 -177.0(7) y
C22 N22 C221 O221 -3(1) y
C228 N22 C221 C222 1.5(7) y
C22 N22 C221 C222 175.5(5) y
O221 C221 C222 C223 -3.4(12) y
N22 C221 C222 C223 178.1(6) y
O221 C221 C222 C227 179.3(7) y
N22 C221 C222 C227 0.8(7) y
C227 C222 C223 C224 -2.4(9) y
C221 C222 C223 C224 -179.4(7) y
C227 C222 C223 BR23 -179.2(4) y
C221 C222 C223 BR23 3.8(9) y
C222 C223 C224 C225 3.6(1) y
BR23 C223 C224 C225 -179.6(5) y
C222 C223 C224 BR24 -176.5(5) y
BR23 C223 C224 BR24 0.3(8) y
C223 C224 C225 C226 -1.9(11) y
BR24 C224 C225 C226 178.2(5) y
C223 C224 C225 BR25 178.2(5) y
BR24 C224 C225 BR25 -1.6(8) y
C224 C225 C226 C227 -1.1(11) y
BR25 C225 C226 C227 178.7(6) y
C224 C225 C226 BR26 -178.4(5) y
BR25 C225 C226 BR26 1.4(8) y
C225 C226 C227 C222 2.4(1) y
BR26 C226 C227 C222 179.7(5) y
C225 C226 C227 C228 -177.9(7) y
BR26 C226 C227 C228 -0.7(11) y
C223 C222 C227 C226 -0.7(9) y
C221 C222 C227 C226 177.0(6) y
C223 C222 C227 C228 179.5(6) y
C221 C222 C227 C228 -2.8(7) y
C221 N22 C228 O228 174.8(6) y
C22 N22 C228 O228 1(1) y
C221 N22 C228 C227 -3.2(7) y
C22 N22 C228 C227 -177.0(6) y
C226 C227 C228 O228 6.2(13) y
C222 C227 C228 O228 -174.1(7) y
C226 C227 C228 N22 -176.0(7) y
C222 C227 C228 N22 3.7(7) y
O22 RH1 O31 C31 88.8(4) y
O11 RH1 O31 C31 19(3) y
O42 RH1 O31 C31 -86.7(4) y
RH2 RH1 O31 C31 0.9(4) y
O71 RH1 O31 C31 -178.7(5) y
O41 RH2 O32 C31 97.7(5) y
O12 RH2 O32 C31 0(3) y
O21 RH2 O32 C31 -78.3(4) y
O51 RH2 O32 C31 -173.4(6) y
O61 RH2 O32 C31 -173.1(6) y
RH1 RH2 O32 C31 9.2(4) y
RH2 O32 C31 O31 -12.2(9) y
RH2 O32 C31 C32 171.9(4) y
RH1 O31 C31 O32 7.1(9) y
RH1 O31 C31 C32 -177.1(4) y
C328 N32 C32 C33 104.7(8) y
C321 N32 C32 C33 -85.7(8) y
C328 N32 C32 C31 -126.2(7) y
C321 N32 C32 C31 43.4(8) y
O32 C31 C32 N32 -149.6(6) y
O31 C31 C32 N32 34.1(8) y
O32 C31 C32 C33 -21.7(9) y
O31 C31 C32 C33 162.0(6) y
N32 C32 C33 C35 -64.7(9) y
C31 C32 C33 C35 170.7(7) y
N32 C32 C33 C34 64.8(8) y
C31 C32 C33 C34 -59.8(8) y
C328 N32 C321 O321 177.2(7) y
C32 N32 C321 O321 6.7(11) y
C328 N32 C321 C322 -1.8(8) y
C32 N32 C321 C322 -172.3(6) y
O321 C321 C322 C323 0.8(13) y
N32 C321 C322 C323 179.7(7) y
O321 C321 C322 C327 179.6(7) y
N32 C321 C322 C327 -1.5(8) y
C327 C322 C323 C324 -3.2(11) y
C321 C322 C323 C324 175.5(7) y
C327 C322 C323 BR33 176.0(5) y
C321 C322 C323 BR33 -5.3(11) y
C322 C323 C324 C325 3(11) y
BR33 C323 C324 C325 -176.2(5) y
C322 C323 C324 BR34 179.8(5) y
BR33 C323 C324 BR34 0.6(8) y
C323 C324 C325 C326 -1(11) y
BR34 C324 C325 C326 -177.8(5) y
C323 C324 C325 BR35 177.8(5) y
BR34 C324 C325 BR35 1.0(8) y
C324 C325 C326 C327 -0.9(11) y
BR35 C325 C326 C327 -179.7(5) y
C324 C325 C326 BR36 178.9(5) y
BR35 C325 C326 BR36 0.1(8) y
C325 C326 C327 C322 0.8(1) y
BR36 C326 C327 C322 -179.1(5) y
C325 C326 C327 C328 178.8(7) y
BR36 C326 C327 C328 -1(11) y
C323 C322 C327 C326 1.3(11) y
C321 C322 C327 C326 -177.6(6) y
C323 C322 C327 C328 -177.1(7) y
C321 C322 C327 C328 3.9(8) y
C321 N32 C328 O328 -178.6(7) y
C32 N32 C328 O328 -7.9(11) y
C321 N32 C328 C327 4.1(8) y
C32 N32 C328 C327 174.8(6) y
C326 C327 C328 O328 -0.3(14) y
C322 C327 C328 O328 177.9(8) y
C326 C327 C328 N32 176.9(7) y
C322 C327 C328 N32 -5.0(8) y
O12 RH2 O41 C41 96.3(5) y
O21 RH2 O41 C41 9(3) y
O32 RH2 O41 C41 -80.5(5) y
O51 RH2 O41 C41 -170.2(6) y
O61 RH2 O41 C41 -172.5(6) y
RH1 RH2 O41 C41 7.9(5) y
O31 RH1 O42 C41 96.4(5) y
O22 RH1 O42 C41 9(3) y
O11 RH1 O42 C41 -79.9(5) y
RH2 RH1 O42 C41 8.4(5) y
O71 RH1 O42 C41 -171.6(5) y
RH1 O42 C41 O41 -4.8(9) y
RH1 O42 C41 C42 175.4(5) y
RH2 O41 C41 O42 -3.6(9) y
RH2 O41 C41 C42 176.2(5) y
C421 N42 C42 C41 -128.9(7) y
C428 N42 C42 C41 43.2(9) y
C421 N42 C42 C43 97.4(8) y
C428 N42 C42 C43 -90.4(8) y
O42 C41 C42 N42 54.4(8) y
O41 C41 C42 N42 -125.5(6) y
O42 C41 C42 C43 -172.4(7) y
O41 C41 C42 C43 7.7(1) y
N42 C42 C43 C45 56.8(1) y
C41 C42 C43 C45 -74.2(1) y
N42 C42 C43 C44 -67.3(1) y
C41 C42 C43 C44 161.6(8) y
C428 N42 C421 O421 -176.6(7) y
C42 N42 C421 O421 -3.6(12) y
C428 N42 C421 C422 2.6(8) y
C42 N42 C421 C422 175.6(6) y
O421 C421 C422 C423 0.9(13) y
N42 C421 C422 C423 -178.2(7) y
O421 C421 C422 C427 178.5(8) y
N42 C421 C422 C427 -0.6(8) y
C427 C422 C423 C424 2.9(1) y
C421 C422 C423 C424 -179.7(7) y
C427 C422 C423 BR43 -179.0(5) y
C421 C422 C423 BR43 -1.6(11) y
C422 C423 C424 C425 -2.2(1) y
BR43 C423 C424 C425 179.8(5) y
C422 C423 C424 BR44 -179.7(5) y
BR43 C423 C424 BR44 2.2(9) y
C423 C424 C425 C426 1.5(11) y
BR44 C424 C425 C426 179.0(6) y
C423 C424 C425 BR45 -179.7(5) y
BR44 C424 C425 BR45 -2.2(8) y
C424 C425 C426 C427 -1.4(11) y
BR45 C425 C426 C427 179.8(6) y
C424 C425 C426 BR46 -178.4(5) y
BR45 C425 C426 BR46 2.8(9) y
C425 C426 C427 C422 2.2(11) y
BR46 C426 C427 C422 179.1(5) y
C425 C426 C427 C428 -177.1(7) y
BR46 C426 C427 C428 -0.2(11) y
C423 C422 C427 C426 -3(11) y
C421 C422 C427 C426 179.1(7) y
C423 C422 C427 C428 176.5(6) y
C421 C422 C427 C428 -1.4(8) y
C421 N42 C428 O428 175.8(7) y
C42 N42 C428 O428 2.8(11) y
C421 N42 C428 C427 -3.4(8) y
C42 N42 C428 C427 -176.5(6) y
C426 C427 C428 O428 3.1(13) y
C422 C427 C428 O428 -176.3(8) y
C426 C427 C428 N42 -177.7(7) y
C422 C427 C428 N42 2.9(7) y
O41 RH2 O51 C55 110.8(12) y
O12 RH2 O51 C55 -161(12) y
O21 RH2 O51 C55 -69.1(12) y
O32 RH2 O51 C55 18.7(12) y
O61 RH2 O51 C55 -154(22) y
RH1 RH2 O51 C55 74(8) y
O41 RH2 O51 C52 -37.4(1) y
O12 RH2 O51 C52 50.8(11) y
O21 RH2 O51 C52 142.6(1) y
O32 RH2 O51 C52 -129.6(1) y
O61 RH2 O51 C52 58(21) y
RH1 RH2 O51 C52 -74(7) y
C55 O51 C52 C53 -8.8(14) y
RH2 O51 C52 C53 144.6(12) y
O51 C52 C53 C54 13.6(13) y
C52 C53 C54 C55 -12.7(13) y
C52 O51 C55 C54 0.2(15) y
RH2 O51 C55 C54 -152.3(11) y
C53 C54 C55 O51 8(15) y
O41 RH2 O61 C62 -27.4(9) y
O12 RH2 O61 C62 60.9(9) y
O21 RH2 O61 C62 152.5(9) y
O32 RH2 O61 C62 -119.5(9) y
O51 RH2 O61 C62 -112(22) y
RH1 RH2 O61 C62 -18(10) y
O41 RH2 O61 C65 94.8(9) y
O12 RH2 O61 C65 -176.9(9) y
O21 RH2 O61 C65 -85.3(9) y
O32 RH2 O61 C65 2.7(9) y
O51 RH2 O61 C65 10(21) y
RH1 RH2 O61 C65 104(9) y
C65 O61 C62 C63 -4.5(15) y
RH2 O61 C62 C63 121.9(12) y
O61 C62 C63 C64 -5.1(16) y
C62 C63 C64 C65 12.3(13) y
C62 O61 C65 C64 12.8(12) y
RH2 O61 C65 C64 -114(11) y
C63 C64 C65 O61 -15.8(11) 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 0.084 -0.019 0.202 3845.3 945.9
