#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509956.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_4509956
loop_
_publ_author_name
'Bhattacharya, Saurav'
'Gnanavel, M.'
'Bhattacharyya, Aninda J.'
'Natarajan, Srinivasan'
_publ_section_title
;
 Organization of Mn-Clusters inpcuandbcuNetworks: Synthesis, Structure,
 and Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              310
_journal_paper_doi               10.1021/cg401587r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C48 H30 Mn3 N2 O23 S3'
_chemical_formula_weight         1263.74
_chemical_name_common            'Manganese sulfonyldibenzoates'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.917(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9995(5)
_cell_length_b                   18.1852(7)
_cell_length_c                   24.8199(7)
_cell_measurement_temperature    120(2)
_cell_volume                     7038.7(4)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30541
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13819
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1036P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                9072
_reflns_number_total             13819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401587r_si_003.cif
_cod_data_source_block           compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.44614(4) 0.92938(3) 0.52057(2) 0.03106(16) Uani 1 1 d .
Mn2 Mn 0.59070(4) 0.88112(3) 0.42317(2) 0.03465(17) Uani 1 1 d .
Mn3 Mn 0.53544(4) 0.75007(4) 0.51480(3) 0.03836(18) Uani 1 1 d .
S1 S 0.09855(7) 0.74178(7) 0.62098(5) 0.0499(3) Uani 1 1 d .
S2 S 0.48144(7) 0.80093(9) 0.86260(4) 0.0530(3) Uani 1 1 d .
S3 S 0.95446(7) 1.00258(8) 0.70564(6) 0.0565(4) Uani 1 1 d .
O1 O 0.46072(19) 0.87809(17) 0.59708(11) 0.0453(7) Uani 1 1 d .
O2 O 0.85373(18) 0.63772(16) 0.96928(11) 0.0410(7) Uani 1 1 d .
O3 O 0.53699(14) 0.86308(13) 0.49104(9) 0.0229(5) Uani 1 1 d .
H3A H 0.5874 0.8775 0.5194 0.028 Uiso 1 1 calc R
O4 O 0.55362(16) 1.00197(15) 0.55219(9) 0.0333(6) Uani 1 1 d .
O5 O 0.35313(16) 1.00168(15) 0.54883(9) 0.0317(6) Uani 1 1 d .
O6 O 1.0560(2) 0.7085(2) 0.86898(15) 0.0639(10) Uani 1 1 d .
O7 O -0.29165(19) 0.83110(17) 0.46863(13) 0.0487(8) Uani 1 1 d .
O8 O 0.53022(17) 1.06763(17) 0.62384(10) 0.0396(7) Uani 1 1 d .
O9 O 0.33445(18) 1.05156(18) 0.62591(11) 0.0452(7) Uani 1 1 d .
O10 O 1.0295(2) 0.7882(2) 0.93148(15) 0.0691(11) Uani 1 1 d .
O11 O -0.32624(19) 0.76009(19) 0.53476(13) 0.0513(8) Uani 1 1 d .
O12 O 0.89590(19) 0.75413(17) 0.99045(13) 0.0482(8) Uani 1 1 d .
O13 O 0.5486(3) 0.6347(3) 0.53823(19) 0.0790(11) Uiso 1 1 d D
O14 O 0.53258(19) 0.77201(19) 0.60128(12) 0.0468(8) Uani 1 1 d .
O15 O 0.1244(2) 0.68238(19) 0.59034(18) 0.0693(11) Uani 1 1 d .
O16 O 0.1028(2) 0.7325(2) 0.67983(15) 0.0640(10) Uani 1 1 d .
O17 O 0.4255(2) 0.7411(3) 0.86884(14) 0.0714(12) Uani 1 1 d .
O18 O 0.4644(2) 0.8727(2) 0.88122(13) 0.0699(12) Uani 1 1 d .
O19 O 0.9794(2) 1.0721(2) 0.73271(17) 0.0770(12) Uani 1 1 d .
O20 O 0.9949(2) 0.9781(3) 0.66206(15) 0.0757(12) Uani 1 1 d .
O21 O 0.3605(5) 1.0482(5) 0.7658(4) 0.179(4) Uani 1 1 d .
O22 O 0.7510(4) 0.6971(4) 0.70762(19) 0.117(2) Uani 1 1 d .
O23 O 0.6534(5) 0.5972(5) 0.6434(3) 0.164(3) Uiso 1 1 d D
N1 N 0.5037(3) 1.0651(3) 0.79373(19) 0.0691(13) Uani 1 1 d .
N2 N 0.7413(3) 0.8067(3) 0.7517(2) 0.0723(14) Uani 1 1 d .
C1 C 0.3217(3) 1.0005(2) 0.59112(15) 0.0364(9) Uani 1 1 d .
C2 C 0.2645(2) 0.9365(2) 0.59917(15) 0.0351(9) Uani 1 1 d .
C3 C 0.2375(3) 0.8870(3) 0.55699(18) 0.0466(11) Uani 1 1 d .
H3 H 0.2541 0.8929 0.5237 0.056 Uiso 1 1 calc R
C4 C 0.1862(3) 0.8288(3) 0.56379(19) 0.0471(11) Uani 1 1 d .
H4 H 0.1688 0.7952 0.5352 0.057 Uiso 1 1 calc R
C5 C 0.1606(3) 0.8198(2) 0.61233(17) 0.0400(10) Uani 1 1 d .
C6 C 0.1862(3) 0.8688(3) 0.65470(19) 0.0580(14) Uani 1 1 d .
H6 H 0.1681 0.8627 0.6875 0.070 Uiso 1 1 calc R
C7 C 0.2391(3) 0.9281(3) 0.64905(18) 0.0544(13) Uani 1 1 d .
H7 H 0.2570 0.9611 0.6779 0.065 Uiso 1 1 calc R
C8 C -0.0091(3) 0.7623(2) 0.5883(2) 0.0444(11) Uani 1 1 d .
C9 C -0.0315(3) 0.7832(4) 0.5345(2) 0.0726(17) Uani 1 1 d .
H9 H 0.0105 0.7896 0.5145 0.087 Uiso 1 1 calc R
C10 C -0.1175(3) 0.7951(4) 0.5092(2) 0.0689(16) Uani 1 1 d .
H10 H -0.1327 0.8116 0.4728 0.083 Uiso 1 1 calc R
C11 C -0.1807(3) 0.7820(2) 0.53883(18) 0.0418(10) Uani 1 1 d .
C12 C -0.1579(3) 0.7583(3) 0.59190(18) 0.0506(12) Uani 1 1 d .
H12 H -0.2003 0.7474 0.6109 0.061 Uiso 1 1 calc R
C13 C -0.0713(3) 0.7499(3) 0.61871(19) 0.0525(12) Uani 1 1 d .
H13 H -0.0559 0.7364 0.6558 0.063 Uiso 1 1 calc R
C14 C -0.2750(3) 0.7921(3) 0.51121(19) 0.0444(10) Uani 1 1 d .
C15 C 0.4959(3) 0.8217(3) 0.62162(16) 0.0393(10) Uani 1 1 d .
C16 C 0.4930(3) 0.8168(3) 0.68188(16) 0.0402(10) Uani 1 1 d .
C17 C 0.4641(3) 0.8757(2) 0.70764(16) 0.0427(10) Uani 1 1 d .
H17 H 0.4467 0.9185 0.6878 0.051 Uiso 1 1 calc R
C18 C 0.4607(3) 0.8717(3) 0.76337(17) 0.0477(11) Uani 1 1 d .
H18 H 0.4412 0.9114 0.7808 0.057 Uiso 1 1 calc R
C19 C 0.4869(3) 0.8075(3) 0.79200(16) 0.0421(10) Uani 1 1 d .
C20 C 0.5148(3) 0.7472(3) 0.76686(18) 0.0463(11) Uani 1 1 d .
H20 H 0.5311 0.7041 0.7867 0.056 Uiso 1 1 calc R
C21 C 0.5182(3) 0.7519(3) 0.71106(18) 0.0450(11) Uani 1 1 d .
H21 H 0.5372 0.7121 0.6936 0.054 Uiso 1 1 calc R
C22 C 0.5864(3) 0.7737(3) 0.89540(16) 0.0417(10) Uani 1 1 d .
C23 C 0.6481(3) 0.8277(3) 0.91561(17) 0.0473(11) Uani 1 1 d .
H23 H 0.6334 0.8772 0.9127 0.057 Uiso 1 1 calc R
C24 C 0.7309(3) 0.8063(3) 0.93984(17) 0.0441(11) Uani 1 1 d .
H24 H 0.7724 0.8413 0.9541 0.053 Uiso 1 1 calc R
C25 C 0.7515(3) 0.7309(2) 0.94263(15) 0.0368(9) Uani 1 1 d .
C26 C 0.6907(3) 0.6785(3) 0.92177(15) 0.0413(10) Uani 1 1 d .
H26 H 0.7056 0.6290 0.9229 0.050 Uiso 1 1 calc R
C27 C 0.6062(3) 0.7004(3) 0.89873(16) 0.0427(10) Uani 1 1 d .
H27 H 0.5641 0.6655 0.8858 0.051 Uiso 1 1 calc R
C28 C 0.8422(3) 0.7064(2) 0.96958(16) 0.0362(9) Uani 1 1 d .
C29 C 0.5776(3) 1.0308(2) 0.60033(15) 0.0353(9) Uani 1 1 d .
C30 C 0.6710(3) 1.0202(2) 0.62847(14) 0.0338(9) Uani 1 1 d .
C31 C 0.7069(3) 1.0620(3) 0.67484(15) 0.0417(10) Uani 1 1 d .
H31 H 0.6724 1.0938 0.6896 0.050 Uiso 1 1 calc R
C32 C 0.7935(3) 1.0566(2) 0.69928(17) 0.0424(10) Uani 1 1 d .
H32 H 0.8179 1.0857 0.7295 0.051 Uiso 1 1 calc R
C33 C 0.8426(3) 1.0070(3) 0.67779(17) 0.0426(10) Uani 1 1 d .
C34 C 0.8065(3) 0.9634(3) 0.63259(18) 0.0519(12) Uani 1 1 d .
H34 H 0.8402 0.9297 0.6189 0.062 Uiso 1 1 calc R
C35 C 0.7202(3) 0.9704(3) 0.60792(17) 0.0455(11) Uani 1 1 d .
H35 H 0.6957 0.9414 0.5776 0.055 Uiso 1 1 calc R
C36 C 0.9713(3) 0.9334(3) 0.75663(18) 0.0452(11) Uani 1 1 d .
C37 C 0.9604(4) 0.9492(3) 0.8093(2) 0.0688(16) Uani 1 1 d .
H37 H 0.9397 0.9949 0.8171 0.083 Uiso 1 1 calc R
C38 C 0.9807(4) 0.8960(3) 0.8500(2) 0.0697(16) Uani 1 1 d .
H38 H 0.9752 0.9067 0.8857 0.084 Uiso 1 1 calc R
C39 C 1.0090(3) 0.8275(3) 0.8384(2) 0.0488(12) Uani 1 1 d .
C40 C 1.0168(3) 0.8120(3) 0.78519(18) 0.0520(12) Uani 1 1 d .
H40 H 1.0353 0.7657 0.7769 0.062 Uiso 1 1 calc R
C41 C 0.9970(3) 0.8655(3) 0.7439(2) 0.0540(12) Uani 1 1 d .
H41 H 1.0014 0.8549 0.7080 0.065 Uiso 1 1 calc R
C42 C 1.0331(3) 0.7707(3) 0.8830(2) 0.0549(13) Uani 1 1 d .
C43 C 0.4384(8) 1.0696(5) 0.7515(3) 0.131(4) Uani 1 1 d .
C44 C 0.5867(8) 1.0838(10) 0.7776(5) 0.201(7) Uani 1 1 d .
C45 C 0.5044(9) 1.0483(5) 0.8480(3) 0.158(5) Uani 1 1 d .
C46 C 0.7300(5) 0.7662(6) 0.7075(3) 0.095(2) Uani 1 1 d .
C47 C 0.7094(5) 0.8831(4) 0.7511(4) 0.106(3) Uani 1 1 d .
C48 C 0.7786(4) 0.7741(4) 0.8057(3) 0.0793(18) Uani 1 1 d .
H13A H 0.515(2) 0.629(2) 0.5599(13) 0.048(12) Uiso 1 1 d DU
H13B H 0.538(4) 0.609(3) 0.5088(16) 0.13(2) Uiso 1 1 d DU
H23A H 0.689(4) 0.636(4) 0.662(4) 0.27(4) Uiso 1 1 d DU
H23B H 0.686(4) 0.570(3) 0.622(2) 0.12(2) Uiso 1 1 d DU
H23C H 0.606(4) 0.619(5) 0.618(3) 0.30(4) Uiso 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'
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
O1 Mn1 O2 102.22(12) . 4_575
O1 Mn1 O3 96.54(11) . .
O2 Mn1 O3 84.58(10) 4_575 .
O1 Mn1 O4 91.40(11) . .
O2 Mn1 O4 163.99(10) 4_575 .
O3 Mn1 O4 85.56(10) . .
O1 Mn1 O4 169.91(11) . 3_676
O2 Mn1 O4 87.85(10) 4_575 3_676
O3 Mn1 O4 84.98(10) . 3_676
O4 Mn1 O4 78.74(9) . 3_676
O1 Mn1 O5 85.60(11) . .
O2 Mn1 O5 96.00(11) 4_575 .
O3 Mn1 O5 177.62(9) . .
O4 Mn1 O5 93.35(10) . .
O4 Mn1 O5 92.74(10) 3_676 .
O3 Mn2 O6 107.30(14) . 4_575
O3 Mn2 O7 88.87(11) . 1_655
O6 Mn2 O7 94.71(13) 4_575 1_655
O3 Mn2 O8 91.29(10) . 3_676
O6 Mn2 O8 85.13(12) 4_575 3_676
O7 Mn2 O8 179.80(12) 1_655 3_676
O3 Mn2 O9 152.81(10) . 3_676
O6 Mn2 O9 99.86(14) 4_575 3_676
O7 Mn2 O9 90.27(12) 1_655 3_676
O8 Mn2 O9 89.65(11) 3_676 3_676
O3 Mn2 O5 95.92(9) . 3_676
O6 Mn2 O5 156.41(14) 4_575 3_676
O7 Mn2 O5 89.80(11) 1_655 3_676
O8 Mn2 O5 90.31(10) 3_676 3_676
O9 Mn2 O5 56.90(9) 3_676 3_676
O3 Mn2 C1 124.46(11) . 3_676
O6 Mn2 C1 128.17(15) 4_575 3_676
O7 Mn2 C1 89.25(12) 1_655 3_676
O8 Mn2 C1 90.76(12) 3_676 3_676
O9 Mn2 C1 28.35(11) 3_676 3_676
O5 Mn2 C1 28.57(10) 3_676 3_676
O3 Mn3 O10 92.65(13) . 4_575
O3 Mn3 O11 84.72(11) . 1_655
O10 Mn3 O11 94.00(14) 4_575 1_655
O3 Mn3 O13 173.67(13) . .
O10 Mn3 O13 85.76(17) 4_575 .
O11 Mn3 O13 89.28(15) 1_655 .
O3 Mn3 O12 91.81(10) . 4_575
O10 Mn3 O12 84.29(13) 4_575 4_575
O11 Mn3 O12 176.06(12) 1_655 4_575
O13 Mn3 O12 94.13(14) . 4_575
O3 Mn3 O14 95.69(11) . .
O10 Mn3 O14 170.95(14) 4_575 .
O11 Mn3 O14 90.27(12) 1_655 .
O13 Mn3 O14 86.32(15) . .
O12 Mn3 O14 91.92(12) 4_575 .
O15 S1 O16 119.3(2) . .
O15 S1 C8 106.4(2) . .
O16 S1 C8 107.8(2) . .
O15 S1 C5 107.6(2) . .
O16 S1 C5 108.2(2) . .
C8 S1 C5 106.8(2) . .
O18 S2 O17 119.2(2) . .
O18 S2 C22 109.7(2) . .
O17 S2 C22 106.8(2) . .
O18 S2 C19 108.2(2) . .
O17 S2 C19 109.0(2) . .
C22 S2 C19 102.81(19) . .
O19 S3 O20 119.5(3) . .
O19 S3 C36 108.0(2) . .
O20 S3 C36 107.1(2) . .
O19 S3 C33 107.0(2) . .
O20 S3 C33 107.7(2) . .
C36 S3 C33 107.0(2) . .
C15 O1 Mn1 138.9(3) . .
C28 O2 Mn1 130.7(3) . 4_676
Mn2 O3 Mn3 114.01(11) . .
Mn2 O3 Mn1 128.57(12) . .
Mn3 O3 Mn1 113.33(10) . .
C29 O4 Mn1 129.3(2) . .
C29 O4 Mn1 118.6(2) . 3_676
Mn1 O4 Mn1 101.26(9) . 3_676
C1 O5 Mn1 132.4(3) . .
C1 O5 Mn2 88.1(2) . 3_676
Mn1 O5 Mn2 113.05(11) . 3_676
C42 O6 Mn2 124.6(3) . 4_676
C14 O7 Mn2 132.4(3) . 1_455
C29 O8 Mn2 121.7(2) . 3_676
C1 O9 Mn2 93.1(2) . 3_676
C42 O10 Mn3 146.2(4) . 4_676
C14 O11 Mn3 132.5(3) . 1_455
C28 O12 Mn3 131.1(3) . 4_676
C15 O14 Mn3 130.1(3) . .
C43 N1 C45 128.9(9) . .
C43 N1 C44 111.4(8) . .
C45 N1 C44 119.6(8) . .
C46 N2 C48 119.6(6) . .
C46 N2 C47 122.7(6) . .
C48 N2 C47 117.3(6) . .
O9 C1 O5 121.9(4) . .
O9 C1 C2 119.1(3) . .
O5 C1 C2 119.1(4) . .
O9 C1 Mn2 58.6(2) . 3_676
O5 C1 Mn2 63.4(2) . 3_676
C2 C1 Mn2 175.0(3) . 3_676
C3 C2 C7 119.9(4) . .
C3 C2 C1 119.8(3) . .
C7 C2 C1 120.3(4) . .
C4 C3 C2 120.4(4) . .
C5 C4 C3 120.4(4) . .
C4 C5 C6 120.1(4) . .
C4 C5 S1 119.3(4) . .
C6 C5 S1 120.5(3) . .
C5 C6 C7 120.6(4) . .
C2 C7 C6 118.5(4) . .
C9 C8 C13 120.9(4) . .
C9 C8 S1 121.7(4) . .
C13 C8 S1 117.2(4) . .
C8 C9 C10 120.3(5) . .
C9 C10 C11 119.5(5) . .
C12 C11 C10 119.7(4) . .
C12 C11 C14 120.1(4) . .
C10 C11 C14 120.2(4) . .
C11 C12 C13 121.2(4) . .
C8 C13 C12 118.3(4) . .
O7 C14 O11 128.3(4) . .
O7 C14 C11 116.8(4) . .
O11 C14 C11 114.8(4) . .
O14 C15 O1 126.5(4) . .
O14 C15 C16 118.7(4) . .
O1 C15 C16 114.8(4) . .
C17 C16 C21 120.3(4) . .
C17 C16 C15 120.0(4) . .
C21 C16 C15 119.7(4) . .
C16 C17 C18 120.6(4) . .
C19 C18 C17 118.5(4) . .
C18 C19 C20 122.0(4) . .
C18 C19 S2 119.1(3) . .
C20 C19 S2 118.9(3) . .
C19 C20 C21 119.0(4) . .
C16 C21 C20 119.6(4) . .
C27 C22 C23 121.7(4) . .
C27 C22 S2 118.9(4) . .
C23 C22 S2 119.3(4) . .
C24 C23 C22 119.2(4) . .
C23 C24 C25 119.0(4) . .
C26 C25 C24 121.1(4) . .
C26 C25 C28 119.1(4) . .
C24 C25 C28 119.8(4) . .
C25 C26 C27 119.5(4) . .
C22 C27 C26 119.3(4) . .
O12 C28 O2 127.0(4) . .
O12 C28 C25 118.5(4) . .
O2 C28 C25 114.4(4) . .
O8 C29 O4 124.6(4) . .
O8 C29 C30 119.5(3) . .
O4 C29 C30 115.9(4) . .
C35 C30 C31 120.3(4) . .
C35 C30 C29 120.1(3) . .
C31 C30 C29 119.6(4) . .
C32 C31 C30 120.7(4) . .
C33 C32 C31 118.5(4) . .
C32 C33 C34 121.0(4) . .
C32 C33 S3 119.5(3) . .
C34 C33 S3 119.4(4) . .
C35 C34 C33 119.9(4) . .
C30 C35 C34 119.6(4) . .
C41 C36 C37 121.0(4) . .
C41 C36 S3 119.1(4) . .
C37 C36 S3 119.8(4) . .
C38 C37 C36 119.0(5) . .
C39 C38 C37 120.9(5) . .
C38 C39 C40 119.2(4) . .
C38 C39 C42 120.6(5) . .
C40 C39 C42 120.1(5) . .
C39 C40 C41 120.3(5) . .
C36 C41 C40 119.5(5) . .
O10 C42 O6 124.7(5) . .
O10 C42 C39 118.3(5) . .
O6 C42 C39 117.1(5) . .
N1 C43 O21 111.6(8) . .
O22 C46 N2 123.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.081(3) .
Mn1 O2 2.110(3) 4_575
Mn1 O3 2.140(2) .
Mn1 O4 2.171(3) .
Mn1 O4 2.196(2) 3_676
Mn1 O5 2.214(3) .
Mn2 O3 2.081(2) .
Mn2 O6 2.107(3) 4_575
Mn2 O7 2.167(3) 1_655
Mn2 O8 2.228(3) 3_676
Mn2 O9 2.252(3) 3_676
Mn2 O5 2.357(3) 3_676
Mn2 C1 2.635(4) 3_676
Mn3 O3 2.140(2) .
Mn3 O10 2.164(3) 4_575
Mn3 O11 2.165(3) 1_655
Mn3 O13 2.175(5) .
Mn3 O12 2.180(3) 4_575
Mn3 O14 2.194(3) .
S1 O15 1.434(4) .
S1 O16 1.457(4) .
S1 C8 1.771(4) .
S1 C5 1.772(4) .
S2 O18 1.431(4) .
S2 O17 1.440(4) .
S2 C22 1.766(4) .
S2 C19 1.778(4) .
S3 O19 1.445(4) .
S3 O20 1.449(4) .
S3 C36 1.762(4) .
S3 C33 1.771(4) .
O1 C15 1.259(5) .
O2 C28 1.262(5) .
O2 Mn1 2.110(3) 4_676
O4 C29 1.282(4) .
O4 Mn1 2.196(2) 3_676
O5 C1 1.261(5) .
O5 Mn2 2.357(3) 3_676
O6 C42 1.263(7) .
O6 Mn2 2.107(3) 4_676
O7 C14 1.251(5) .
O7 Mn2 2.167(3) 1_455
O8 C29 1.250(5) .
O8 Mn2 2.228(3) 3_676
O9 C1 1.253(5) .
O9 Mn2 2.252(3) 3_676
O10 C42 1.257(6) .
O10 Mn3 2.164(3) 4_676
O11 C14 1.252(5) .
O11 Mn3 2.165(3) 1_455
O12 C28 1.250(5) .
O12 Mn3 2.180(3) 4_676
O14 C15 1.245(5) .
O21 C43 1.425(13) .
O22 C46 1.301(10) .
N1 C43 1.306(9) .
N1 C45 1.380(8) .
N1 C44 1.510(12) .
N2 C46 1.301(9) .
N2 C48 1.464(7) .
N2 C47 1.479(9) .
C1 C2 1.521(6) .
C1 Mn2 2.635(4) 3_676
C2 C3 1.376(6) .
C2 C7 1.395(6) .
C3 C4 1.372(6) .
C4 C5 1.366(6) .
C5 C6 1.370(7) .
C6 C7 1.396(7) .
C8 C9 1.357(7) .
C8 C13 1.396(7) .
C9 C10 1.396(7) .
C10 C11 1.398(7) .
C11 C12 1.356(6) .
C11 C14 1.522(6) .
C12 C13 1.404(6) .
C15 C16 1.509(6) .
C16 C17 1.380(6) .
C16 C21 1.396(6) .
C17 C18 1.398(6) .
C18 C19 1.383(6) .
C19 C20 1.385(6) .
C20 C21 1.401(6) .
C22 C27 1.369(7) .
C22 C23 1.402(7) .
C23 C24 1.383(6) .
C24 C25 1.409(6) .
C25 C26 1.377(6) .
C25 C28 1.522(5) .
C26 C27 1.403(6) .
C29 C30 1.514(5) .
C30 C35 1.371(6) .
C30 C31 1.391(5) .
C31 C32 1.387(6) .
C32 C33 1.378(6) .
C33 C34 1.389(6) .
C34 C35 1.386(6) .
C36 C41 1.360(7) .
C36 C37 1.387(7) .
C37 C38 1.385(7) .
C38 C39 1.378(7) .
C39 C40 1.383(7) .
C39 C42 1.500(6) .
C40 C41 1.398(6) .
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 -0.052 -0.026 0.432 2187 223 ' '
