#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210299.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_7210299
loop_
_publ_author_name
'Tan, Yan-Xi'
'He, Yan-Ping'
'Zhang, Ying'
'Zheng, Yan-Jun'
'Zhang, Jian'
_publ_section_title
;
 Solvent controlled assembly of four Mn(ii)-2,5-thiophenedicarboxylate
 frameworks with rod-packing architectures and magnetic properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6009
_journal_paper_doi               10.1039/c3ce40677f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H27 Mn3 N3 O15 S3'
_chemical_formula_weight         930.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.688(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4733(12)
_cell_length_b                   10.6596(6)
_cell_length_c                   21.7791(13)
_cell_measurement_reflns_used    11827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.1265
_cell_volume                     3820.2(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28075
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                7172
_reflns_number_total             8656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40677f.txt
_cod_data_source_block           2_CCDC_934688
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7210299
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.26134(4) 0.30605(6) -0.13458(3) 0.02195(18) Uani 1 1 d .
Mn2 Mn 0.24741(4) 0.26517(6) 0.02553(3) 0.02176(18) Uani 1 1 d .
Mn3 Mn 0.22672(4) 0.07881(6) 0.18757(3) 0.02095(17) Uani 1 1 d .
S1 S 0.49356(8) 0.44511(13) 0.14572(5) 0.0378(3) Uani 1 1 d .
S2 S -0.00783(7) 0.36916(13) 0.19653(5) 0.0346(3) Uani 1 1 d .
S3 S 0.22711(8) 0.71832(11) 0.04261(5) 0.0314(3) Uani 1 1 d .
O1 O 0.3419(2) 0.3265(4) 0.09011(17) 0.0445(9) Uani 1 1 d .
O2 O 0.3145(3) 0.2144(5) 0.1730(2) 0.0627(13) Uani 1 1 d .
O3 O 0.2203(3) 0.4544(3) 0.00691(17) 0.0434(9) Uani 1 1 d .
O4 O 0.2727(2) 1.0756(3) 0.03906(17) 0.0394(9) Uani 1 1 d .
O5 O 0.2895(2) 0.1240(4) -0.17248(17) 0.0428(9) Uani 1 1 d .
O6 O 0.6394(2) 0.6057(3) 0.17596(16) 0.0373(8) Uani 1 1 d .
O7 O -0.1630(2) 0.6485(4) 0.19722(15) 0.0357(8) Uani 1 1 d .
O8 O 0.2231(2) 0.9556(3) 0.11307(15) 0.0408(9) Uani 1 1 d .
O9 O -0.1357(2) 0.4893(4) 0.26131(15) 0.0407(9) Uani 1 1 d .
O10 O 0.1361(2) 0.2194(4) 0.16943(16) 0.0400(9) Uani 1 1 d .
O11 O 0.1323(2) 0.2539(3) 0.06795(15) 0.0337(8) Uani 1 1 d .
O12 O 0.2434(2) 0.4822(3) -0.09259(16) 0.0413(9) Uani 1 1 d .
O13 O 0.6865(2) 0.4860(4) 0.25482(18) 0.0498(10) Uani 1 1 d .
O14 O 0.34023(19) 0.2589(3) -0.05025(14) 0.0313(7) Uani 1 1 d .
O15 O 0.17933(19) 0.2083(3) -0.06757(14) 0.0311(7) Uani 1 1 d .
C5 C 0.4652(4) 0.1959(10) -0.0940(3) 0.084(3) Uani 1 1 d .
H5A H 0.4622 0.2552 -0.1278 0.101 Uiso 1 1 calc R
H5B H 0.4471 0.1148 -0.1096 0.101 Uiso 1 1 calc R
N2 N 0.2168(3) 0.0655(5) -0.2592(2) 0.0537(13) Uani 1 1 d .
H2A H 0.1846 0.1291 -0.2607 0.064 Uiso 1 1 calc R
N3 N 0.0520(3) 0.1600(6) -0.0393(2) 0.0506(13) Uani 1 1 d .
H3A H 0.0575 0.1881 -0.0024 0.061 Uiso 1 1 calc R
C1 C 0.5453(8) 0.2208(14) -0.0042(6) 0.143(5) Uiso 1 1 d .
H1B H 0.5813 0.2906 0.0058 0.171 Uiso 1 1 calc R
H1C H 0.5605 0.1502 0.0220 0.171 Uiso 1 1 calc R
C2 C 0.5482(7) 0.1866(12) -0.0696(5) 0.114(4) Uiso 1 1 d .
H2B H 0.5831 0.2438 -0.0909 0.137 Uiso 1 1 calc R
H2C H 0.5686 0.1019 -0.0741 0.137 Uiso 1 1 calc R
C3 C 0.0046(6) 0.0297(10) -0.1203(5) 0.098(3) Uiso 1 1 d .
H3B H 0.0141 -0.0570 -0.1086 0.117 Uiso 1 1 calc R
H3C H -0.0348 0.0322 -0.1548 0.117 Uiso 1 1 calc R
C4 C 0.2701(6) -0.1283(11) -0.2788(5) 0.112(3) Uiso 1 1 d .
H4A H 0.3074 -0.1530 -0.3098 0.134 Uiso 1 1 calc R
H4B H 0.2410 -0.2023 -0.2661 0.134 Uiso 1 1 calc R
N1 N 0.4594(6) 0.2564(9) 0.0031(5) 0.120(3) Uiso 1 1 d .
H1A H 0.4415 0.2868 0.0365 0.144 Uiso 1 1 calc R
C6 C 0.0829(4) 0.0929(8) -0.1363(3) 0.069(2) Uani 1 1 d .
H6A H 0.0734 0.1520 -0.1698 0.082 Uiso 1 1 calc R
H6B H 0.1226 0.0315 -0.1483 0.082 Uiso 1 1 calc R
C7 C 0.4133(3) 0.2365(7) -0.0469(2) 0.0483(15) Uani 1 1 d .
C8 C -0.0249(4) 0.1071(10) -0.0657(4) 0.089(3) Uani 1 1 d .
H8A H -0.0623 0.1727 -0.0795 0.106 Uiso 1 1 calc R
H8B H -0.0511 0.0541 -0.0362 0.106 Uiso 1 1 calc R
C9 C 0.3160(5) -0.0718(6) -0.2248(3) 0.068(2) Uani 1 1 d .
H9A H 0.3726 -0.0591 -0.2336 0.082 Uiso 1 1 calc R
H9B H 0.3132 -0.1252 -0.1889 0.082 Uiso 1 1 calc R
C10 C 0.4658(4) 0.2887(6) 0.2298(3) 0.0522(17) Uani 1 1 d .
H10A H 0.4413 0.2277 0.2532 0.063 Uiso 1 1 calc R
C11 C 0.2120(6) -0.0335(8) -0.3045(3) 0.082(3) Uani 1 1 d .
H11A H 0.2281 -0.0036 -0.3442 0.098 Uiso 1 1 calc R
H11B H 0.1574 -0.0676 -0.3088 0.098 Uiso 1 1 calc R
C12 C -0.0458(4) 0.5284(6) 0.1129(2) 0.0455(14) Uani 1 1 d .
H12A H -0.0702 0.5951 0.0915 0.055 Uiso 1 1 calc R
C13 C 0.2509(3) 0.8706(5) -0.0457(2) 0.0376(11) Uani 1 1 d .
H13A H 0.2597 0.9435 -0.0679 0.045 Uiso 1 1 calc R
C14 C 0.4333(3) 0.3306(5) 0.1755(2) 0.0360(11) Uani 1 1 d .
C15 C 0.5402(4) 0.3458(6) 0.2477(3) 0.0535(17) Uani 1 1 d .
H15A H 0.5702 0.3261 0.2836 0.064 Uiso 1 1 calc R
C16 C 0.0144(3) 0.4522(6) 0.0887(2) 0.0406(13) Uani 1 1 d .
H16A H 0.0331 0.4616 0.0493 0.049 Uiso 1 1 calc R
C17 C 0.1115(3) 0.1599(5) -0.0783(2) 0.0329(10) Uani 1 1 d .
C18 C 0.3571(3) 0.2879(5) 0.1437(2) 0.0345(11) Uani 1 1 d .
C19 C 0.0422(3) 0.3632(5) 0.1289(2) 0.0305(10) Uani 1 1 d .
C20 C 0.2744(4) 0.0513(5) -0.2149(2) 0.0385(11) Uani 1 1 d .
C21 C 0.2461(4) 0.7491(5) -0.0724(2) 0.0419(13) Uani 1 1 d .
H21A H 0.2507 0.7335 -0.1141 0.050 Uiso 1 1 calc R
C22 C 0.2454(3) 0.9752(4) 0.0592(2) 0.0281(9) Uani 1 1 d .
C23 C 0.6360(3) 0.5152(5) 0.2124(2) 0.0307(10) Uani 1 1 d .
C24 C 0.5629(3) 0.4328(5) 0.2065(2) 0.0310(10) Uani 1 1 d .
C25 C 0.2341(3) 0.6581(4) -0.0299(2) 0.0290(10) Uani 1 1 d .
C26 C -0.1257(3) 0.5472(5) 0.2122(2) 0.0305(10) Uani 1 1 d .
C27 C 0.1086(3) 0.2714(4) 0.12172(19) 0.0257(9) Uani 1 1 d .
C28 C 0.2410(3) 0.8681(4) 0.0166(2) 0.0278(9) Uani 1 1 d .
C29 C 0.2319(3) 0.5196(4) -0.0392(2) 0.0309(10) Uani 1 1 d .
C30 C -0.0650(3) 0.4946(5) 0.1711(2) 0.0313(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O12 Mn1 O6 85.18(15) . 3_665
O12 Mn1 O7 87.54(14) . 3_565
O6 Mn1 O7 101.85(14) 3_665 3_565
O12 Mn1 O5 174.92(15) . .
O6 Mn1 O5 93.02(15) 3_665 .
O7 Mn1 O5 97.47(14) 3_565 .
O12 Mn1 O14 86.13(14) . .
O6 Mn1 O14 91.06(13) 3_665 .
O7 Mn1 O14 165.08(13) 3_565 .
O5 Mn1 O14 89.17(14) . .
O12 Mn1 O15 91.72(14) . .
O6 Mn1 O15 164.32(13) 3_665 .
O7 Mn1 O15 93.34(13) 3_565 .
O5 Mn1 O15 88.76(14) . .
O14 Mn1 O15 73.38(12) . .
O4 Mn2 O3 176.94(15) 1_545 .
O4 Mn2 O1 93.91(15) 1_545 .
O3 Mn2 O1 88.60(16) . .
O4 Mn2 O11 93.42(14) 1_545 .
O3 Mn2 O11 87.30(14) . .
O1 Mn2 O11 111.21(14) . .
O4 Mn2 O14 86.45(14) 1_545 .
O3 Mn2 O14 91.82(13) . .
O1 Mn2 O14 89.59(14) . .
O11 Mn2 O14 159.14(13) . .
O4 Mn2 O15 87.48(14) 1_545 .
O3 Mn2 O15 89.57(14) . .
O1 Mn2 O15 160.79(14) . .
O11 Mn2 O15 87.79(12) . .
O14 Mn2 O15 71.35(11) . .
O2 Mn3 O8 108.25(17) . 1_545
O2 Mn3 O13 87.72(19) . 2_645
O8 Mn3 O13 99.30(16) 1_545 2_645
O2 Mn3 O9 154.30(17) . 2_545
O8 Mn3 O9 97.44(14) 1_545 2_545
O13 Mn3 O9 87.32(16) 2_645 2_545
O2 Mn3 O10 88.23(19) . .
O8 Mn3 O10 107.65(15) 1_545 .
O13 Mn3 O10 152.64(15) 2_645 .
O9 Mn3 O10 84.71(15) 2_545 .
C24 S1 C14 91.7(2) . .
C30 S2 C19 91.8(2) . .
C28 S3 C25 91.6(2) . .
C18 O1 Mn2 128.1(3) . .
C18 O2 Mn3 158.0(4) . .
C29 O3 Mn2 130.8(3) . .
C22 O4 Mn2 144.0(3) . 1_565
C20 O5 Mn1 144.7(4) . .
C23 O6 Mn1 132.0(3) . 3_665
C26 O7 Mn1 134.4(3) . 3_565
C22 O8 Mn3 128.3(3) . 1_565
C26 O9 Mn3 110.4(3) . 2
C27 O10 Mn3 133.6(3) . .
C27 O11 Mn2 134.8(3) . .
C29 O12 Mn1 135.6(3) . .
C23 O13 Mn3 137.1(4) . 2_655
C7 O14 Mn1 128.2(3) . .
C7 O14 Mn2 130.2(3) . .
Mn1 O14 Mn2 101.57(13) . .
C17 O15 Mn1 128.5(3) . .
C17 O15 Mn2 131.1(3) . .
Mn1 O15 Mn2 99.25(12) . .
C7 C5 C2 110.1(7) . .
C7 C5 H5A 109.6 . .
C2 C5 H5A 109.6 . .
C7 C5 H5B 109.6 . .
C2 C5 H5B 109.6 . .
H5A C5 H5B 108.2 . .
C20 N2 C11 115.3(6) . .
C20 N2 H2A 122.4 . .
C11 N2 H2A 122.4 . .
C17 N3 C8 113.4(5) . .
C17 N3 H3A 123.3 . .
C8 N3 H3A 123.3 . .
C2 C1 N1 104.0(11) . .
C2 C1 H1B 111.0 . .
N1 C1 H1B 111.0 . .
C2 C1 H1C 110.9 . .
N1 C1 H1C 111.0 . .
H1B C1 H1C 109.0 . .
C5 C2 C1 105.3(10) . .
C5 C2 H2B 110.7 . .
C1 C2 H2B 110.7 . .
C5 C2 H2C 110.7 . .
C1 C2 H2C 110.7 . .
H2B C2 H2C 108.8 . .
C6 C3 C8 104.1(7) . .
C6 C3 H3B 110.9 . .
C8 C3 H3B 110.9 . .
C6 C3 H3C 110.9 . .
C8 C3 H3C 110.9 . .
H3B C3 H3C 109.0 . .
C11 C4 C9 108.4(8) . .
C11 C4 H4A 110.0 . .
C9 C4 H4A 110.0 . .
C11 C4 H4B 110.0 . .
C9 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
C7 N1 C1 112.8(10) . .
C7 N1 H1A 123.6 . .
C1 N1 H1A 123.6 . .
C3 C6 C17 104.8(5) . .
C3 C6 H6A 110.8 . .
C17 C6 H6A 110.8 . .
C3 C6 H6B 110.8 . .
C17 C6 H6B 110.8 . .
H6A C6 H6B 108.9 . .
O14 C7 N1 123.1(7) . .
O14 C7 C5 129.2(5) . .
N1 C7 C5 107.5(7) . .
N3 C8 C3 102.0(6) . .
N3 C8 H8A 111.4 . .
C3 C8 H8A 111.4 . .
N3 C8 H8B 111.4 . .
C3 C8 H8B 111.4 . .
H8A C8 H8B 109.2 . .
C4 C9 C20 104.3(7) . .
C4 C9 H9A 110.9 . .
C20 C9 H9A 110.9 . .
C4 C9 H9B 110.9 . .
C20 C9 H9B 110.9 . .
H9A C9 H9B 108.9 . .
C14 C10 C15 113.8(5) . .
C14 C10 H10A 123.1 . .
C15 C10 H10A 123.1 . .
N2 C11 C4 103.1(7) . .
N2 C11 H11A 111.1 . .
C4 C11 H11A 111.1 . .
N2 C11 H11B 111.1 . .
C4 C11 H11B 111.1 . .
H11A C11 H11B 109.1 . .
C30 C12 C16 113.2(4) . .
C30 C12 H12A 123.4 . .
C16 C12 H12A 123.4 . .
C28 C13 C21 112.3(4) . .
C28 C13 H13A 123.8 . .
C21 C13 H13A 123.8 . .
C10 C14 C18 127.0(5) . .
C10 C14 S1 110.7(4) . .
C18 C14 S1 122.3(4) . .
C24 C15 C10 112.2(5) . .
C24 C15 H15A 123.9 . .
C10 C15 H15A 123.9 . .
C19 C16 C12 112.6(4) . .
C19 C16 H16A 123.7 . .
C12 C16 H16A 123.7 . .
O15 C17 N3 124.4(5) . .
O15 C17 C6 126.7(5) . .
N3 C17 C6 108.9(4) . .
O2 C18 O1 126.1(5) . .
O2 C18 C14 116.2(5) . .
O1 C18 C14 117.7(4) . .
C16 C19 C27 128.5(4) . .
C16 C19 S2 111.5(3) . .
C27 C19 S2 120.0(3) . .
O5 C20 N2 126.1(5) . .
O5 C20 C9 125.8(6) . .
N2 C20 C9 108.1(5) . .
C25 C21 C13 112.3(4) . .
C25 C21 H21A 123.9 . .
C13 C21 H21A 123.9 . .
O4 C22 O8 126.4(4) . .
O4 C22 C28 116.8(4) . .
O8 C22 C28 116.8(4) . .
O6 C23 O13 127.6(4) . .
O6 C23 C24 117.4(4) . .
O13 C23 C24 115.0(4) . .
C15 C24 C23 126.4(5) . .
C15 C24 S1 111.6(4) . .
C23 C24 S1 121.9(4) . .
C21 C25 C29 128.1(4) . .
C21 C25 S3 112.2(4) . .
C29 C25 S3 119.6(3) . .
O9 C26 O7 123.7(4) . .
O9 C26 C30 116.6(4) . .
O7 C26 C30 119.7(4) . .
O10 C27 O11 126.2(4) . .
O10 C27 C19 116.6(4) . .
O11 C27 C19 117.2(4) . .
C13 C28 C22 127.1(4) . .
C13 C28 S3 111.6(4) . .
C22 C28 S3 121.2(3) . .
O3 C29 O12 127.4(4) . .
O3 C29 C25 116.7(4) . .
O12 C29 C25 115.9(4) . .
C12 C30 C26 130.6(4) . .
C12 C30 S2 110.9(4) . .
C26 C30 S2 118.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O12 2.116(3) .
Mn1 O6 2.123(3) 3_665
Mn1 O7 2.125(3) 3_565
Mn1 O5 2.167(4) .
Mn1 O14 2.256(3) .
Mn1 O15 2.286(3) .
Mn2 O4 2.081(3) 1_545
Mn2 O3 2.101(4) .
Mn2 O1 2.150(3) .
Mn2 O11 2.152(3) .
Mn2 O14 2.303(3) .
Mn2 O15 2.350(3) .
Mn3 O2 2.079(4) .
Mn3 O8 2.086(3) 1_545
Mn3 O13 2.104(3) 2_645
Mn3 O9 2.135(3) 2_545
Mn3 O10 2.139(3) .
S1 C24 1.713(5) .
S1 C14 1.719(5) .
S2 C30 1.712(5) .
S2 C19 1.722(5) .
S3 C28 1.713(5) .
S3 C25 1.714(4) .
O1 C18 1.252(6) .
O2 C18 1.247(6) .
O3 C29 1.243(6) .
O4 C22 1.249(6) .
O4 Mn2 2.081(3) 1_565
O5 C20 1.222(6) .
O6 C23 1.252(6) .
O6 Mn1 2.123(3) 3_665
O7 C26 1.276(6) .
O7 Mn1 2.125(3) 3_565
O8 C22 1.263(6) .
O8 Mn3 2.086(3) 1_565
O9 C26 1.252(6) .
O9 Mn3 2.135(3) 2
O10 C27 1.244(5) .
O11 C27 1.265(5) .
O12 C29 1.253(6) .
O13 C23 1.253(6) .
O13 Mn3 2.104(3) 2_655
O14 C7 1.225(6) .
O15 C17 1.242(5) .
C5 C7 1.434(9) .
C5 C2 1.447(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
N2 C20 1.330(7) .
N2 C11 1.444(8) .
N2 H2A 0.8600 .
N3 C17 1.327(7) .
N3 C8 1.478(8) .
N3 H3A 0.8600 .
C1 C2 1.475(16) .
C1 N1 1.480(15) .
C1 H1B 0.9700 .
C1 H1C 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C6 1.509(11) .
C3 C8 1.546(13) .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 C11 1.483(12) .
C4 C9 1.495(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
N1 C7 1.315(11) .
N1 H1A 0.8600 .
C6 C17 1.509(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C20 1.501(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C14 1.351(7) .
C10 C15 1.407(7) .
C10 H10A 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C30 1.370(6) .
C12 C16 1.404(7) .
C12 H12A 0.9300 .
C13 C28 1.374(6) .
C13 C21 1.420(7) .
C13 H13A 0.9300 .
C14 C18 1.476(6) .
C15 C24 1.354(7) .
C15 H15A 0.9300 .
C16 C19 1.357(7) .
C16 H16A 0.9300 .
C19 C27 1.481(6) .
C21 C25 1.361(7) .
C21 H21A 0.9300 .
C22 C28 1.471(6) .
C23 C24 1.491(6) .
C25 C29 1.490(6) .
C26 C30 1.483(6) .
