#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:14:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179528 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342562.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_4342562
loop_
_publ_author_name
'Tian, Chong-Bin'
'He, Chao'
'Han, Yun-Hu'
'Wei, Qi'
'Li, Qi-Peng'
'Lin, Ping'
'Du, Shao-Wu'
_publ_section_title
;
 Four New Mn(II) Inorganic-Organic Hybrid Frameworks with Diverse
 Inorganic Magnetic Chain's Sequences: Syntheses, Structures, Magnetic,
 NLO, and Dielectric Properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2560
_journal_page_last               2571
_journal_paper_doi               10.1021/ic502664e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C72 H47 Mn4 N O31 S5'
_chemical_formula_weight         1802.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 116.908(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.604(8)
_cell_length_b                   41.954(12)
_cell_length_c                   11.675(4)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5127
_cell_measurement_theta_min      3.0382
_cell_volume                     10310(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2007'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39611
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.1500
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.101(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         20646
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                14198
_reflns_number_total             20646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502664e_si_002.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4342558--4342562.cif.
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4342562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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 0.82281(6) 0.122883(14) 0.51320(10) 0.05087(16) Uani 1 1 d .
Mn2 Mn 0.91077(4) 0.14929(2) 0.83268(7) 0.0516(2) Uani 1 1 d .
Mn3 Mn 0.82158(5) 0.171620(13) 1.01443(9) 0.04439(14) Uani 1 1 d .
Mn4 Mn 0.73149(5) 0.14606(2) 1.18611(8) 0.0597(3) Uani 1 1 d .
S1 S 1.00800(10) 0.27882(5) 0.3754(2) 0.0888(6) Uani 1 1 d .
S2 S 1.07260(8) -0.04053(4) 0.82010(18) 0.0645(4) Uani 1 1 d .
S3 S 0.57270(7) 0.04146(3) 0.71001(17) 0.0578(4) Uani 1 1 d .
S4 S 0.45295(12) 0.14949(5) 0.3683(2) 0.1050(9) Uani 1 1 d .
S5 S 0.70589(11) 0.35254(4) 1.1299(2) 0.1039(9) Uani 1 1 d .
O1 O 0.8843(3) 0.16315(12) 0.5838(5) 0.0847(15) Uani 1 1 d .
O2 O 0.9728(3) 0.16830(13) 0.7589(5) 0.0931(15) Uani 1 1 d .
O3 O 0.8968(3) 0.09082(12) 0.6144(4) 0.0776(14) Uani 1 1 d .
O4 O 0.9397(3) 0.10152(11) 0.8246(5) 0.0725(13) Uani 1 1 d .
O5 O 0.8054(2) 0.12824(10) 0.6801(4) 0.0585(11) Uani 1 1 d .
O6 O 0.83195(19) 0.13349(8) 0.8851(4) 0.0487(9) Uani 1 1 d .
O7 O 0.7231(2) 0.16946(10) 0.9065(5) 0.0686(12) Uani 1 1 d .
O8 O 0.6660(2) 0.14580(11) 0.9923(4) 0.0666(11) Uani 1 1 d .
O9 O 0.8131(2) 0.20395(11) 1.1473(4) 0.0738(12) Uani 1 1 d .
O10 O 0.7361(3) 0.19512(10) 1.2004(5) 0.0798(14) Uani 1 1 d .
O11 O 1.1194(4) 0.2099(3) -0.0035(10) 0.208(3) Uani 1 1 d .
O12 O 1.2031(5) 0.2131(3) 0.1747(9) 0.208(3) Uani 1 1 d .
H12B H 1.2191 0.2040 0.1340 0.312 Uiso 1 1 calc R
O13 O 0.8386(2) -0.12714(12) 0.8433(4) 0.0686(12) Uani 1 1 d .
O14 O 0.8113(2) -0.13180(9) 0.6382(4) 0.0507(9) Uani 1 1 d .
O15 O 0.7021(3) -0.10030(10) 0.7075(4) 0.0725(13) Uani 1 1 d .
O16 O 0.7543(3) -0.08736(11) 0.9169(4) 0.0737(13) Uani 1 1 d .
O17 O 0.3722(3) 0.30364(11) 0.2963(5) 0.0924(17) Uani 1 1 d .
O18 O 0.3263(2) 0.28765(10) 0.4117(5) 0.0819(14) Uani 1 1 d .
O19 O 0.4758(2) 0.34593(14) 0.5255(4) 0.0803(14) Uani 1 1 d .
O20 O 0.4211(2) 0.33111(10) 0.6309(4) 0.0647(12) Uani 1 1 d .
O21 O 0.9489(3) 0.29129(14) 0.2774(6) 0.1088(19) Uani 1 1 d .
O22 O 1.0528(3) 0.29984(14) 0.4753(6) 0.118(2) Uani 1 1 d .
O23 O 1.1211(2) -0.04259(12) 0.9493(6) 0.0876(16) Uani 1 1 d .
O24 O 1.0886(2) -0.04584(12) 0.7153(5) 0.0763(13) Uani 1 1 d .
O25 O 0.5576(2) 0.04800(11) 0.8133(6) 0.0788(14) Uani 1 1 d .
O26 O 0.5234(2) 0.04326(12) 0.5788(5) 0.0776(13) Uani 1 1 d .
O27 O 0.4072(3) 0.12713(12) 0.3691(7) 0.140(3) Uani 1 1 d .
O28 O 0.4771(4) 0.14700(18) 0.2730(6) 0.145(3) Uani 1 1 d .
O29 O 0.7558(3) 0.37083(15) 1.1101(9) 0.163(4) Uani 1 1 d .
O30 O 0.6871(4) 0.36214(14) 1.2256(5) 0.141(3) Uani 1 1 d .
O31 O 0.7434(3) 0.15641(13) 0.4072(5) 0.0854(15) Uani 1 1 d .
C1 C 0.9349(4) 0.17564(14) 0.6362(8) 0.0750(19) Uani 1 1 d .
C2 C 1.1446(8) 0.2150(6) 0.1074(18) 0.208(3) Uani 1 1 d .
C3 C 0.9359(3) 0.22960(17) 0.3869(7) 0.0796(18) Uani 1 1 d .
H3A H 0.9105 0.2332 0.2998 0.096 Uiso 1 1 calc R
C4 C 0.9198(3) 0.20678(15) 0.4496(6) 0.0714(16) Uani 1 1 d .
H4A H 0.8826 0.1952 0.4044 0.086 Uiso 1 1 calc R
C5 C 0.9574(3) 0.20014(13) 0.5797(5) 0.0569(12) Uani 1 1 d .
C6 C 1.0134(3) 0.21665(15) 0.6444(6) 0.0698(16) Uani 1 1 d .
H6A H 1.0407 0.2117 0.7295 0.084 Uiso 1 1 calc R
C7 C 1.0287(3) 0.24049(18) 0.5822(7) 0.0814(19) Uani 1 1 d .
H7A H 1.0656 0.2523 0.6272 0.098 Uiso 1 1 calc R
C8 C 0.9900(3) 0.24729(16) 0.4533(6) 0.0728(17) Uani 1 1 d .
C9 C 1.0467(4) 0.2336(3) 0.1172(9) 0.110(3) Uani 1 1 d .
H9A H 1.0233 0.2248 0.0361 0.132 Uiso 1 1 calc R
C10 C 1.0173(4) 0.2473(3) 0.1818(10) 0.102(3) Uani 1 1 d .
H10A H 0.9731 0.2478 0.1439 0.122 Uiso 1 1 calc R
C11 C 1.0513(3) 0.26030(17) 0.3016(7) 0.080(2) Uani 1 1 d .
C12 C 1.1151(4) 0.2601(3) 0.3645(9) 0.116(4) Uani 1 1 d .
H12A H 1.1375 0.2686 0.4466 0.140 Uiso 1 1 calc R
C13 C 1.1457(4) 0.2464(3) 0.2984(9) 0.123(3) Uani 1 1 d .
H13A H 1.1898 0.2460 0.3375 0.148 Uiso 1 1 calc R
C14 C 1.1120(4) 0.2332(2) 0.1748(9) 0.104(3) Uani 1 1 d .
C15 C 0.8501(3) -0.12185(13) 0.7515(5) 0.0514(14) Uani 1 1 d .
C16 C 0.9333(3) 0.08492(15) 0.7321(6) 0.0598(15) Uani 1 1 d .
C17 C 1.0436(4) 0.01612(15) 0.8998(6) 0.0619(16) Uani 1 1 d .
H17A H 1.0701 0.0093 0.9829 0.074 Uiso 1 1 calc R
C18 C 1.0120(3) 0.04378(17) 0.8804(6) 0.0622(16) Uani 1 1 d .
H18A H 1.0168 0.0560 0.9507 0.075 Uiso 1 1 calc R
C19 C 0.9715(3) 0.05463(14) 0.7554(6) 0.0612(16) Uani 1 1 d .
C20 C 0.9980(4) 0.00779(16) 0.6740(7) 0.0746(19) Uani 1 1 d .
H20A H 0.9935 -0.0047 0.6044 0.089 Uiso 1 1 calc R
C21 C 1.0367(3) -0.00177(15) 0.7982(6) 0.0597(15) Uani 1 1 d .
C22 C 0.9671(5) 0.03548(17) 0.6564(7) 0.081(2) Uani 1 1 d .
H22A H 0.9413 0.0421 0.5727 0.097 Uiso 1 1 calc R
C23 C 0.9509(3) -0.09352(17) 0.8909(6) 0.0668(17) Uani 1 1 d .
H23A H 0.9460 -0.0998 0.9624 0.080 Uiso 1 1 calc R
C24 C 1.0025(3) -0.07495(17) 0.9058(7) 0.0658(17) Uani 1 1 d .
H24A H 1.0324 -0.0684 0.9870 0.079 Uiso 1 1 calc R
C25 C 1.0083(3) -0.06649(14) 0.7993(6) 0.0557(15) Uani 1 1 d .
C26 C 0.9658(3) -0.07546(14) 0.6767(6) 0.0555(14) Uani 1 1 d .
H26A H 0.9713 -0.0694 0.6058 0.067 Uiso 1 1 calc R
C27 C 0.9150(3) -0.09376(13) 0.6634(5) 0.0506(13) Uani 1 1 d .
H27A H 0.8857 -0.1002 0.5816 0.061 Uiso 1 1 calc R
C28 C 0.9058(3) -0.10288(13) 0.7664(5) 0.0495(13) Uani 1 1 d .
C58 C 0.4700(3) 0.33999(14) 0.6248(6) 0.0568(15) Uani 1 1 d .
C29 C 0.7955(3) 0.12293(12) 0.7758(5) 0.0423(12) Uani 1 1 d .
C30 C 0.7135(4) -0.08273(13) 0.8039(6) 0.0633(18) Uani 1 1 d .
C31 C 0.6798(3) 0.07518(13) 0.8464(6) 0.0514(13) Uani 1 1 d .
H31A H 0.6747 0.0688 0.9175 0.062 Uiso 1 1 calc R
C32 C 0.7324(3) 0.09327(13) 0.8646(6) 0.0493(13) Uani 1 1 d .
H32A H 0.7630 0.0986 0.9468 0.059 Uiso 1 1 calc R
C33 C 0.7385(3) 0.10337(12) 0.7552(5) 0.0459(12) Uani 1 1 d .
C34 C 0.6923(3) 0.09539(14) 0.6348(6) 0.0595(16) Uani 1 1 d .
H34A H 0.6956 0.1027 0.5629 0.071 Uiso 1 1 calc R
C35 C 0.6412(3) 0.07677(14) 0.6186(6) 0.0572(14) Uani 1 1 d .
H35A H 0.6109 0.0711 0.5366 0.069 Uiso 1 1 calc R
C36 C 0.6352(3) 0.06659(12) 0.7261(6) 0.0523(14) Uani 1 1 d .
C37 C 0.6334(4) -0.04420(13) 0.6526(7) 0.0643(17) Uani 1 1 d .
H37A H 0.6278 -0.0573 0.5840 0.077 Uiso 1 1 calc R
C38 C 0.6001(3) -0.01517(15) 0.6307(6) 0.0579(14) Uani 1 1 d .
H38A H 0.5731 -0.0087 0.5474 0.070 Uiso 1 1 calc R
C39 C 0.6082(3) 0.00393(13) 0.7355(6) 0.0505(13) Uani 1 1 d .
C40 C 0.6473(3) -0.00578(14) 0.8598(6) 0.0599(15) Uani 1 1 d .
H40A H 0.6519 0.0069 0.9289 0.072 Uiso 1 1 calc R
C41 C 0.6801(3) -0.03482(14) 0.8815(6) 0.0571(14) Uani 1 1 d .
H41A H 0.7053 -0.0418 0.9650 0.068 Uiso 1 1 calc R
C42 C 0.6745(3) -0.05310(13) 0.7774(5) 0.0531(14) Uani 1 1 d .
C43 C 0.6724(3) 0.15718(15) 0.9000(7) 0.0573(15) Uani 1 1 d .
C44 C 0.3584(3) 0.28297(14) 0.3535(6) 0.0601(15) Uani 1 1 d .
C45 C 0.4448(4) 0.21296(18) 0.3069(7) 0.0755(19) Uani 1 1 d .
H45A H 0.4756 0.2090 0.2796 0.091 Uiso 1 1 calc R
C46 C 0.4233(4) 0.24251(16) 0.3059(7) 0.0714(19) Uani 1 1 d .
H46A H 0.4404 0.2593 0.2795 0.086 Uiso 1 1 calc R
C47 C 0.3759(3) 0.24909(13) 0.3430(6) 0.0516(13) Uani 1 1 d .
C48 C 0.3508(3) 0.22461(16) 0.3840(7) 0.0692(17) Uani 1 1 d .
H48A H 0.3199 0.2286 0.4107 0.083 Uiso 1 1 calc R
C49 C 0.3729(4) 0.19347(16) 0.3845(7) 0.0759(19) Uani 1 1 d .
H49A H 0.3554 0.1764 0.4084 0.091 Uiso 1 1 calc R
C50 C 0.4200(4) 0.18850(16) 0.3498(7) 0.0733(19) Uani 1 1 d .
C51 C 0.5628(4) 0.14105(19) 0.7485(8) 0.085(2) Uani 1 1 d .
H51A H 0.5595 0.1330 0.8195 0.102 Uiso 1 1 calc R
C52 C 0.5102(4) 0.1382(2) 0.6248(9) 0.094(3) Uani 1 1 d .
H52A H 0.4725 0.1287 0.6136 0.113 Uiso 1 1 calc R
C53 C 0.5170(4) 0.15005(16) 0.5236(8) 0.084(2) Uani 1 1 d U
C54 C 0.5753(4) 0.1644(3) 0.5423(9) 0.101(3) Uani 1 1 d U
H54A H 0.5810 0.1720 0.4734 0.122 Uiso 1 1 calc R
C55 C 0.6220(4) 0.1667(2) 0.6650(8) 0.089(3) Uani 1 1 d .
H55A H 0.6595 0.1770 0.6791 0.107 Uiso 1 1 calc R
C56 C 0.6170(3) 0.15509(15) 0.7650(7) 0.0600(16) Uani 1 1 d .
C57 C 0.7703(3) 0.21253(15) 1.1740(6) 0.0621(16) Uani 1 1 d .
C59 C 0.5813(4) 0.34254(18) 0.9805(7) 0.0746(19) Uani 1 1 d .
H59A H 0.5800 0.3397 1.0583 0.090 Uiso 1 1 calc R
C60 C 0.5272(4) 0.33868(17) 0.8669(6) 0.0685(17) Uani 1 1 d .
H60A H 0.4893 0.3330 0.8677 0.082 Uiso 1 1 calc R
C61 C 0.5290(3) 0.34331(12) 0.7503(6) 0.0492(12) Uani 1 1 d .
C62 C 0.5862(4) 0.3524(2) 0.7532(9) 0.092(3) Uani 1 1 d .
H62A H 0.5883 0.3564 0.6769 0.111 Uiso 1 1 calc R
C63 C 0.6394(4) 0.3554(2) 0.8680(9) 0.093(3) Uani 1 1 d .
H63A H 0.6779 0.3610 0.8694 0.112 Uiso 1 1 calc R
C64 C 0.6365(3) 0.35045(14) 0.9789(7) 0.0663(17) Uani 1 1 d .
C67 C 0.7300(3) 0.31243(15) 1.1546(7) 0.071(2) Uani 1 1 d .
C65 C 0.7183(3) 0.25937(16) 1.2178(7) 0.0669(17) Uani 1 1 d .
H65A H 0.7010 0.2455 1.2556 0.080 Uiso 1 1 calc R
C66 C 0.7034(4) 0.29209(17) 1.2076(8) 0.077(2) Uani 1 1 d .
H66A H 0.6755 0.2998 1.2372 0.092 Uiso 1 1 calc R
C68 C 0.7732(4) 0.30122(17) 1.1161(8) 0.079(2) Uani 1 1 d .
H68A H 0.7921 0.3153 1.0822 0.095 Uiso 1 1 calc R
C69 C 0.7887(4) 0.26997(17) 1.1266(7) 0.0721(18) Uani 1 1 d .
H69A H 0.8196 0.2629 1.1039 0.087 Uiso 1 1 calc R
C70 C 0.7582(3) 0.24825(14) 1.1718(6) 0.0585(15) Uani 1 1 d .
N1 N 0.3325(5) 0.1733(5) 0.0017(11) 0.268(10) Uani 1 1 d D
H1A H 0.3565 0.1598 0.0650 0.322 Uiso 1 1 calc R
H1B H 0.3109 0.1609 -0.0675 0.322 Uiso 1 1 calc R
C72 C 0.3756(6) 0.1883(7) -0.0268(12) 0.289(14) Uani 1 1 d .
H72A H 0.3998 0.1727 -0.0461 0.433 Uiso 1 1 calc R
H72B H 0.4036 0.2008 0.0455 0.433 Uiso 1 1 calc R
H72C H 0.3538 0.2019 -0.0998 0.433 Uiso 1 1 calc R
C71 C 0.2872(6) 0.1830(6) 0.0360(14) 0.34(2) Uani 1 1 d D
H71A H 0.2669 0.1647 0.0506 0.510 Uiso 1 1 calc R
H71B H 0.2561 0.1957 -0.0317 0.510 Uiso 1 1 calc R
H71C H 0.3066 0.1955 0.1132 0.510 Uiso 1 1 calc R
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
O3 Mn1 O16 95.12(17) . 2_554
O3 Mn1 O1 92.4(2) . .
O16 Mn1 O1 171.0(2) 2_554 .
O3 Mn1 O5 90.49(18) . .
O16 Mn1 O5 98.07(17) 2_554 .
O1 Mn1 O5 86.76(18) . .
O3 Mn1 O13 97.10(19) . 2_554
O16 Mn1 O13 88.74(19) 2_554 2_554
O1 Mn1 O13 85.4(2) . 2_554
O5 Mn1 O13 169.34(13) . 2_554
O3 Mn1 O31 179.0(2) . .
O16 Mn1 O31 84.3(2) 2_554 .
O1 Mn1 O31 88.2(2) . .
O5 Mn1 O31 88.82(19) . .
O13 Mn1 O31 83.68(19) 2_554 .
O19 Mn2 O17 99.5(2) 4 4
O19 Mn2 O4 92.5(2) 4 .
O17 Mn2 O4 167.5(2) 4 .
O19 Mn2 O2 95.4(2) 4 .
O17 Mn2 O2 83.3(2) 4 .
O4 Mn2 O2 92.4(2) . .
O19 Mn2 O6 91.65(17) 4 .
O17 Mn2 O6 89.77(18) 4 .
O4 Mn2 O6 93.10(17) . .
O2 Mn2 O6 170.84(19) . .
O19 Mn2 O5 145.20(17) 4 .
O17 Mn2 O5 89.3(2) 4 .
O4 Mn2 O5 82.55(18) . .
O2 Mn2 O5 119.12(18) . .
O6 Mn2 O5 54.51(13) . .
O7 Mn3 O18 91.29(19) . 4
O7 Mn3 O20 173.95(15) . 4
O18 Mn3 O20 94.58(19) 4 4
O7 Mn3 O9 91.20(19) . .
O18 Mn3 O9 86.9(2) 4 .
O20 Mn3 O9 90.57(18) 4 .
O7 Mn3 O6 89.64(18) . .
O18 Mn3 O6 98.14(17) 4 .
O20 Mn3 O6 88.10(16) 4 .
O9 Mn3 O6 174.91(17) . .
O7 Mn3 O14 86.67(17) . 2
O18 Mn3 O14 172.70(17) 4 2
O20 Mn3 O14 87.68(17) 4 2
O9 Mn3 O14 86.17(17) . 2
O6 Mn3 O14 88.86(10) . 2
O10 Mn4 O8 94.5(2) . .
O10 Mn4 O15 155.9(2) . 2
O8 Mn4 O15 90.09(18) . 2
O10 Mn4 O14 105.27(17) . 2
O8 Mn4 O14 91.24(16) . 2
O15 Mn4 O14 98.29(19) 2 2
O10 Mn4 O13 105.1(2) . 2
O8 Mn4 O13 143.70(16) . 2
O15 Mn4 O13 84.30(19) 2 2
O14 Mn4 O13 54.49(13) 2 2
O10 Mn4 O31 76.51(18) . 1_556
O8 Mn4 O31 143.30(18) . 1_556
O15 Mn4 O31 85.67(18) 2 1_556
O14 Mn4 O31 125.45(16) 2 1_556
O13 Mn4 O31 72.11(15) 2 1_556
O21 S1 O22 120.3(4) . .
O21 S1 C8 108.0(3) . .
O22 S1 C8 107.3(3) . .
O21 S1 C11 109.5(4) . .
O22 S1 C11 106.4(4) . .
C8 S1 C11 104.3(3) . .
O23 S2 O24 119.5(3) . .
O23 S2 C21 107.9(3) . .
O24 S2 C21 107.7(3) . .
O23 S2 C25 109.4(3) . .
O24 S2 C25 108.6(3) . .
C21 S2 C25 102.4(3) . .
O25 S3 O26 119.6(3) . .
O25 S3 C39 108.3(3) . .
O26 S3 C39 108.8(3) . .
O25 S3 C36 108.2(3) . .
O26 S3 C36 108.5(3) . .
C39 S3 C36 102.0(3) . .
O27 S4 O28 120.7(5) . .
O27 S4 C53 107.5(5) . .
O28 S4 C53 109.6(5) . .
O27 S4 C50 108.2(4) . .
O28 S4 C50 105.8(4) . .
C53 S4 C50 103.7(3) . .
O30 S5 O29 121.0(5) . .
O30 S5 C67 109.4(4) . .
O29 S5 C67 107.2(4) . .
O30 S5 C64 108.3(4) . .
O29 S5 C64 107.7(4) . .
C67 S5 C64 101.5(3) . .
C1 O1 Mn1 153.7(5) . .
C1 O2 Mn2 105.4(4) . .
C16 O3 Mn1 135.9(4) . .
C16 O4 Mn2 130.8(4) . .
C29 O5 Mn1 163.9(4) . .
C29 O5 Mn2 87.4(3) . .
Mn1 O5 Mn2 98.38(16) . .
C29 O6 Mn3 133.6(4) . .
C29 O6 Mn2 95.5(3) . .
Mn3 O6 Mn2 108.35(14) . .
C43 O7 Mn3 144.5(5) . .
C43 O8 Mn4 128.0(4) . .
C57 O9 Mn3 136.3(5) . .
C57 O10 Mn4 126.2(4) . .
C15 O13 Mn1 164.7(4) . 2
C15 O13 Mn4 88.1(4) . 2_554
Mn1 O13 Mn4 99.33(18) 2 2_554
C15 O14 Mn4 96.7(3) . 2_554
C15 O14 Mn3 130.7(4) . 2_554
Mn4 O14 Mn3 107.42(16) 2_554 2_554
C30 O15 Mn4 133.6(4) . 2_554
C30 O16 Mn1 135.4(4) . 2
C44 O17 Mn2 137.8(4) . 4_454
C44 O18 Mn3 129.7(4) . 4_454
C58 O19 Mn2 133.3(5) . 4_454
C58 O20 Mn3 140.1(4) . 4_454
Mn1 O31 Mn4 97.9(2) . 1_554
O1 C1 O2 118.6(6) . .
O1 C1 C5 124.7(8) . .
O2 C1 C5 116.5(6) . .
O11 C2 O12 123.2(17) . .
O11 C2 C14 122.5(16) . .
O12 C2 C14 112.3(15) . .
C4 C3 C8 119.5(6) . .
C3 C4 C5 122.1(5) . .
C6 C5 C4 118.4(5) . .
C6 C5 C1 124.6(6) . .
C4 C5 C1 117.0(5) . .
C5 C6 C7 119.5(6) . .
C6 C7 C8 121.3(6) . .
C3 C8 C7 119.2(6) . .
C3 C8 S1 119.6(5) . .
C7 C8 S1 121.2(4) . .
C10 C9 C14 118.3(10) . .
C9 C10 C11 121.5(8) . .
C12 C11 C10 123.2(9) . .
C12 C11 S1 118.9(8) . .
C10 C11 S1 117.8(6) . .
C11 C12 C13 115.6(9) . .
C12 C13 C14 122.4(9) . .
C9 C14 C13 119.0(10) . .
C9 C14 C2 117.8(11) . .
C13 C14 C2 122.8(11) . .
O13 C15 O14 119.7(6) . .
O13 C15 C28 121.8(5) . .
O14 C15 C28 118.4(5) . .
O4 C16 O3 126.1(6) . .
O4 C16 C19 119.3(6) . .
O3 C16 C19 114.5(6) . .
C18 C17 C21 119.7(6) . .
C17 C18 C19 121.2(6) . .
C22 C19 C18 116.2(6) . .
C22 C19 C16 122.0(7) . .
C18 C19 C16 121.8(6) . .
C22 C20 C21 118.0(6) . .
C17 C21 C20 121.4(6) . .
C17 C21 S2 121.1(5) . .
C20 C21 S2 117.3(5) . .
C20 C22 C19 123.5(7) . .
C24 C23 C28 119.6(6) . .
C25 C24 C23 118.5(6) . .
C24 C25 C26 123.5(6) . .
C24 C25 S2 117.7(5) . .
C26 C25 S2 118.7(5) . .
C27 C26 C25 117.3(5) . .
C28 C27 C26 122.3(6) . .
C27 C28 C23 118.8(6) . .
C27 C28 C15 122.2(5) . .
C23 C28 C15 119.0(5) . .
O20 C58 O19 127.1(6) . .
O20 C58 C61 116.5(5) . .
O19 C58 C61 116.4(6) . .
O6 C29 O5 121.5(5) . .
O6 C29 C33 120.6(4) . .
O5 C29 C33 117.8(5) . .
O16 C30 O15 126.9(6) . .
O16 C30 C42 117.2(5) . .
O15 C30 C42 115.9(6) . .
C36 C31 C32 121.4(5) . .
C31 C32 C33 118.4(6) . .
C34 C33 C32 119.6(5) . .
C34 C33 C29 122.5(5) . .
C32 C33 C29 118.0(5) . .
C33 C34 C35 121.3(5) . .
C34 C35 C36 119.3(6) . .
C31 C36 C35 120.0(5) . .
C31 C36 S3 119.2(5) . .
C35 C36 S3 120.7(5) . .
C42 C37 C38 119.4(6) . .
C37 C38 C39 119.4(6) . .
C40 C39 C38 120.7(5) . .
C40 C39 S3 119.0(4) . .
C38 C39 S3 120.1(5) . .
C39 C40 C41 119.8(5) . .
C42 C41 C40 119.6(6) . .
C41 C42 C37 120.9(5) . .
C41 C42 C30 118.2(5) . .
C37 C42 C30 121.0(5) . .
O8 C43 O7 125.5(6) . .
O8 C43 C56 119.1(6) . .
O7 C43 C56 115.3(6) . .
O17 C44 O18 124.4(6) . .
O17 C44 C47 118.4(6) . .
O18 C44 C47 116.9(6) . .
C46 C45 C50 118.0(7) . .
C45 C46 C47 122.3(7) . .
C48 C47 C46 119.4(6) . .
C48 C47 C44 120.1(6) . .
C46 C47 C44 120.0(6) . .
C47 C48 C49 118.6(6) . .
C50 C49 C48 119.5(7) . .
C49 C50 C45 122.1(6) . .
C49 C50 S4 118.4(6) . .
C45 C50 S4 119.4(6) . .
C56 C51 C52 121.4(8) . .
C53 C52 C51 117.5(8) . .
C52 C53 C54 120.5(8) . .
C52 C53 S4 120.5(8) . .
C54 C53 S4 118.9(7) . .
C55 C54 C53 117.3(8) . .
C56 C55 C54 123.4(8) . .
C55 C56 C51 119.8(7) . .
C55 C56 C43 120.9(7) . .
C51 C56 C43 119.3(7) . .
O10 C57 O9 126.5(6) . .
O10 C57 C70 116.8(6) . .
O9 C57 C70 116.7(6) . .
C64 C59 C60 119.7(7) . .
C59 C60 C61 120.1(7) . .
C60 C61 C62 118.2(6) . .
C60 C61 C58 121.0(6) . .
C62 C61 C58 120.7(6) . .
C63 C62 C61 120.1(8) . .
C62 C63 C64 120.3(8) . .
C59 C64 C63 121.4(7) . .
C59 C64 S5 117.2(6) . .
C63 C64 S5 121.3(6) . .
C66 C67 C68 119.8(6) . .
C66 C67 S5 119.6(6) . .
C68 C67 S5 120.5(6) . .
C70 C65 C66 119.5(7) . .
C67 C66 C65 120.0(7) . .
C69 C68 C67 121.0(7) . .
C68 C69 C70 120.0(7) . .
C65 C70 C69 119.3(6) . .
C65 C70 C57 119.2(6) . .
C69 C70 C57 121.4(6) . .
C72 N1 C71 135(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.095(5) .
Mn1 O16 2.110(5) 2_554
Mn1 O1 2.135(5) .
Mn1 O5 2.177(4) .
Mn1 O13 2.185(4) 2_554
Mn1 O31 2.219(5) .
Mn2 O19 2.082(5) 4
Mn2 O17 2.135(5) 4
Mn2 O4 2.133(5) .
Mn2 O2 2.160(5) .
Mn2 O6 2.304(4) .
Mn2 O5 2.476(5) .
Mn3 O7 2.086(5) .
Mn3 O18 2.119(4) 4
Mn3 O20 2.120(5) 4
Mn3 O9 2.137(4) .
Mn3 O6 2.287(4) .
Mn3 O14 2.293(4) 2
Mn4 O10 2.064(4) .
Mn4 O8 2.084(5) .
Mn4 O15 2.095(4) 2
Mn4 O14 2.273(4) 2
Mn4 O13 2.488(5) 2
Mn4 O31 2.505(5) 1_556
S1 O21 1.444(6) .
S1 O22 1.463(6) .
S1 C8 1.763(6) .
S1 C11 1.784(8) .
S2 O23 1.425(6) .
S2 O24 1.452(5) .
S2 C21 1.798(6) .
S2 C25 1.793(6) .
S3 O25 1.430(5) .
S3 O26 1.446(5) .
S3 C39 1.745(6) .
S3 C36 1.753(6) .
S4 O27 1.433(8) .
S4 O28 1.467(8) .
S4 C53 1.759(8) .
S4 C50 1.783(7) .
S5 O30 1.434(8) .
S5 O29 1.509(9) .
S5 C67 1.758(6) .
S5 C64 1.785(7) .
O1 C1 1.188(8) .
O2 C1 1.338(9) .
O3 C16 1.272(7) .
O4 C16 1.236(8) .
O5 C29 1.261(6) .
O6 C29 1.254(6) .
O7 C43 1.273(8) .
O8 C43 1.249(8) .
O9 C57 1.238(8) .
O10 C57 1.227(8) .
O11 C2 1.174(17) .
O12 C2 1.245(18) .
O13 C15 1.239(7) .
O13 Mn1 2.185(4) 2
O13 Mn4 2.488(5) 2_554
O14 C15 1.291(7) .
O14 Mn4 2.273(4) 2_554
O14 Mn3 2.293(4) 2_554
O15 C30 1.268(7) .
O15 Mn4 2.095(4) 2_554
O16 C30 1.247(8) .
O16 Mn1 2.110(5) 2
O17 C44 1.225(8) .
O17 Mn2 2.135(5) 4_454
O18 C44 1.241(7) .
O18 Mn3 2.119(4) 4_454
O19 C58 1.252(8) .
O19 Mn2 2.082(5) 4_454
O20 C58 1.245(8) .
O20 Mn3 2.120(5) 4_454
O31 Mn4 2.505(5) 1_554
C1 C5 1.446(8) .
C2 C14 1.530(19) .
C3 C4 1.359(8) .
C3 C8 1.373(9) .
C4 C5 1.397(8) .
C5 C6 1.376(8) .
C6 C7 1.377(9) .
C7 C8 1.392(9) .
C9 C10 1.363(13) .
C9 C14 1.375(13) .
C10 C11 1.372(12) .
C11 C12 1.345(11) .
C12 C13 1.396(14) .
C13 C14 1.408(13) .
C15 C28 1.479(8) .
C16 C19 1.511(9) .
C17 C18 1.342(9) .
C17 C21 1.351(9) .
C18 C19 1.410(9) .
C19 C22 1.372(9) .
C20 C22 1.337(10) .
C20 C21 1.378(9) .
C23 C24 1.388(10) .
C23 C28 1.414(8) .
C24 C25 1.359(9) .
C25 C26 1.377(9) .
C26 C27 1.373(8) .
C27 C28 1.368(7) .
C58 C61 1.502(9) .
C29 C33 1.500(7) .
C30 C42 1.493(8) .
C31 C36 1.368(9) .
C31 C32 1.388(8) .
C32 C33 1.413(7) .
C33 C34 1.374(8) .
C34 C35 1.377(9) .
C35 C36 1.392(8) .
C37 C42 1.387(9) .
C37 C38 1.408(8) .
C38 C39 1.402(8) .
C39 C40 1.383(8) .
C40 C41 1.403(8) .
C41 C42 1.393(8) .
C43 C56 1.528(9) .
C44 C47 1.501(8) .
C45 C46 1.338(9) .
C45 C50 1.384(11) .
C46 C47 1.399(9) .
C47 C48 1.374(9) .
C48 C49 1.405(9) .
C49 C50 1.361(11) .
C51 C56 1.341(10) .
C51 C52 1.420(11) .
C52 C53 1.356(12) .
C53 C54 1.424(13) .
C54 C55 1.359(11) .
C55 C56 1.320(10) .
C57 C70 1.523(8) .
C59 C64 1.353(10) .
C59 C60 1.372(10) .
C60 C61 1.394(8) .
C61 C62 1.389(9) .
C62 C63 1.366(12) .
C63 C64 1.344(11) .
C67 C66 1.362(11) .
C67 C68 1.371(11) .
C65 C70 1.360(9) .
C65 C66 1.409(9) .
C68 C69 1.352(10) .
C69 C70 1.404(9) .
N1 C72 1.36(2) .
N1 C71 1.364(5) .
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 0.371 0.000 0.144 1546.9 42.4
2 0.823 0.000 0.005 304.7 11.0
3 -0.129 0.500 -0.524 1546.9 42.4
4 0.323 0.500 -0.004 304.7 11.0
