#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506974.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_4506974
loop_
_publ_author_name
'Yi, Fei-Yan'
'Sun, Zhong-Ming'
_publ_section_title
;
 Solvent-Controlled Syntheses, Structure, and Magnetic Properties of
 Trinuclear Mn(II)-Based Metal--Organic Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5693
_journal_paper_doi               10.1021/cg3011844
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C82 H112 Mn3 N10 O31'
_chemical_formula_weight         1898.64
_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                 103.1380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4180(14)
_cell_length_b                   10.3733(6)
_cell_length_c                   34.2804(18)
_cell_measurement_temperature    273(2)
_cell_volume                     9148.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24529
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6805
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             3988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.418(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         13842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0552
_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)+(0.0951P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                11351
_reflns_number_total             13842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3011844_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4506974
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 1.16762(3) 0.23200(7) 0.16207(3) 0.01715(15) Uani 1 1 d .
Mn2 Mn 1.10180(2) -0.07657(7) 0.14474(2) 0.02019(17) Uani 1 1 d .
Mn3 Mn 1.23421(3) 0.54061(7) 0.18162(2) 0.02088(17) Uani 1 1 d .
N1 N 1.3256(2) 0.6268(6) 0.09587(18) 0.0492(14) Uani 1 1 d .
N2 N 1.0140(2) -0.1736(5) 0.23306(16) 0.0393(12) Uani 1 1 d .
N3 N 0.3369(2) 0.0735(5) 0.13022(17) 0.0415(13) Uani 1 1 d .
N4 N 0.3847(2) 0.6407(5) 0.2760(2) 0.0584(17) Uani 1 1 d .
N5 N -0.00216(19) 0.3865(5) 0.19512(16) 0.0362(12) Uani 1 1 d .
N6 N 0.0391(6) 0.9459(14) 0.4403(5) 0.157(5) Uiso 1 1 d .
N7 N 0.8126(4) 1.0033(9) 0.8787(3) 0.105(3) Uani 1 1 d .
N8 N 0.7290(3) 0.0218(7) 0.9557(3) 0.080(2) Uani 1 1 d .
N9 N 0.6436(3) 0.5093(7) 0.8740(2) 0.0698(19) Uani 1 1 d .
N10 N 0.9484(2) 0.8216(6) 0.0541(2) 0.0507(15) Uani 1 1 d .
C1 C 0.9962(2) 0.4652(6) 0.38701(17) 0.0283(12) Uani 1 1 d .
C2 C 1.0304(2) 0.3786(6) 0.36681(17) 0.0300(12) Uani 1 1 d .
H2A H 1.0407 0.3016 0.3827 0.036 Uiso 1 1 calc R
H2B H 1.0113 0.3528 0.3404 0.036 Uiso 1 1 calc R
C3 C 1.0278(2) 0.5303(6) 0.42425(17) 0.0308(13) Uani 1 1 d .
H3A H 1.0544 0.5845 0.4174 0.037 Uiso 1 1 calc R
H3B H 1.0055 0.5837 0.4364 0.037 Uiso 1 1 calc R
C4 C 0.9540(2) 0.3812(5) 0.39734(17) 0.0290(12) Uani 1 1 d .
H4B H 0.9337 0.3433 0.3732 0.043 Uiso 1 1 d R
H4A H 0.9697 0.3142 0.4154 0.043 Uiso 1 1 d R
C5 C 0.9713(2) 0.5722(6) 0.35805(18) 0.0318(13) Uani 1 1 d .
H5A H 0.9508 0.6289 0.3708 0.038 Uiso 1 1 calc R
H5B H 0.9979 0.6229 0.3498 0.038 Uiso 1 1 calc R
C6 C 1.0939(2) 0.4452(5) 0.33039(16) 0.0269(12) Uani 1 1 d .
C7 C 1.0851(2) 0.3473(5) 0.30248(17) 0.0294(12) Uani 1 1 d .
H7A H 1.0637 0.2783 0.3053 0.035 Uiso 1 1 calc R
C8 C 1.1087(2) 0.3529(5) 0.26991(16) 0.0257(11) Uani 1 1 d .
H8A H 1.1032 0.2866 0.2512 0.031 Uiso 1 1 calc R
C9 C 1.1398(2) 0.4550(5) 0.26523(16) 0.0255(11) Uani 1 1 d .
C10 C 1.1489(3) 0.5509(6) 0.29375(19) 0.0388(15) Uani 1 1 d .
H10A H 1.1705 0.6195 0.2909 0.047 Uiso 1 1 calc R
C11 C 1.1265(2) 0.5472(6) 0.32659(18) 0.0369(14) Uani 1 1 d .
H11A H 1.1332 0.6120 0.3458 0.044 Uiso 1 1 calc R
C12 C 1.1645(2) 0.4644(5) 0.22946(17) 0.0249(11) Uani 1 1 d .
C13 C 1.0784(2) 0.4657(6) 0.48872(17) 0.0300(13) Uani 1 1 d .
C14 C 1.0909(3) 0.5895(6) 0.50109(18) 0.0359(14) Uani 1 1 d .
H14A H 1.0801 0.6586 0.4839 0.043 Uiso 1 1 calc R
C15 C 1.1203(2) 0.6100(5) 0.54029(17) 0.0319(13) Uani 1 1 d .
H15A H 1.1298 0.6934 0.5488 0.038 Uiso 1 1 calc R
C16 C 1.1352(2) 0.5082(5) 0.56616(16) 0.0231(11) Uani 1 1 d .
C17 C 1.1215(2) 0.3827(5) 0.55309(15) 0.0240(11) Uani 1 1 d .
H17A H 1.1310 0.3134 0.5704 0.029 Uiso 1 1 calc R
C18 C 1.0939(2) 0.3620(5) 0.51458(16) 0.0260(12) Uani 1 1 d .
H18A H 1.0855 0.2783 0.5057 0.031 Uiso 1 1 calc R
C19 C 1.1666(2) 0.5279(5) 0.60794(17) 0.0224(11) Uani 1 1 d .
C20 C 0.9022(2) 0.5836(5) 0.29945(16) 0.0275(12) Uani 1 1 d .
C21 C 0.8649(2) 0.5130(5) 0.27274(16) 0.0277(12) Uani 1 1 d .
H21A H 0.8660 0.4233 0.2729 0.033 Uiso 1 1 calc R
C22 C 0.82585(19) 0.5776(5) 0.24575(16) 0.0254(11) Uani 1 1 d .
H22A H 0.8010 0.5310 0.2276 0.031 Uiso 1 1 calc R
C23 C 0.82381(19) 0.7109(5) 0.24570(16) 0.0223(11) Uani 1 1 d .
C24 C 0.8615(2) 0.7800(5) 0.27255(17) 0.0288(12) Uani 1 1 d .
H24A H 0.8607 0.8696 0.2722 0.035 Uiso 1 1 calc R
C25 C 0.9004(2) 0.7163(5) 0.29992(17) 0.0298(13) Uani 1 1 d .
H25A H 0.9250 0.7627 0.3183 0.036 Uiso 1 1 calc R
C26 C 0.78075(19) 0.7808(5) 0.21667(16) 0.0242(11) Uani 1 1 d .
C27 C 0.8429(2) 0.5074(6) -0.06303(16) 0.0307(13) Uani 1 1 d .
C28 C 0.8712(2) 0.3971(6) -0.03804(17) 0.0336(13) Uani 1 1 d .
H28A H 0.8464 0.3364 -0.0314 0.040 Uiso 1 1 calc R
H28B H 0.8931 0.3518 -0.0527 0.040 Uiso 1 1 calc R
C29 C 0.8095(2) 0.5794(7) -0.03947(18) 0.0379(14) Uani 1 1 d .
H29A H 0.8305 0.6091 -0.0141 0.046 Uiso 1 1 calc R
H29B H 0.7930 0.6534 -0.0545 0.046 Uiso 1 1 calc R
C30 C 0.8107(2) 0.4534(6) -0.10128(18) 0.0361(14) Uani 1 1 d .
H30A H 0.8329 0.4116 -0.1164 0.043 Uiso 1 1 calc R
H30B H 0.7864 0.3901 -0.0955 0.043 Uiso 1 1 calc R
C31 C 0.8823(2) 0.6047(6) -0.07265(19) 0.0365(14) Uani 1 1 d .
H31A H 0.8647 0.6680 -0.0918 0.044 Uiso 1 1 calc R
H31B H 0.8998 0.6494 -0.0485 0.044 Uiso 1 1 calc R
C32 C 0.9370(2) 0.3787(6) 0.02300(18) 0.0310(13) Uani 1 1 d .
C33 C 0.9392(2) 0.2452(6) 0.02177(19) 0.0364(15) Uani 1 1 d .
H33A H 0.9161 0.1990 0.0023 0.044 Uiso 1 1 calc R
C34 C 0.9770(2) 0.1820(6) 0.05051(18) 0.0323(13) Uani 1 1 d .
H34A H 0.9780 0.0924 0.0504 0.039 Uiso 1 1 calc R
C35 C 1.0126(2) 0.2477(5) 0.07895(16) 0.0237(11) Uani 1 1 d .
C36 C 1.0098(2) 0.3824(5) 0.07922(17) 0.0289(12) Uani 1 1 d .
H36A H 1.0338 0.4292 0.0980 0.035 Uiso 1 1 calc R
C37 C 0.9721(2) 0.4457(6) 0.05201(18) 0.0347(13) Uani 1 1 d .
H37A H 0.9701 0.5351 0.0530 0.042 Uiso 1 1 calc R
C38 C 1.0546(2) 0.1785(5) 0.10873(16) 0.0245(12) Uani 1 1 d .
C39 C 0.7482(2) 0.5006(7) -0.00074(16) 0.0344(13) Uani 1 1 d .
C40 C 0.7527(2) 0.6048(6) 0.02368(17) 0.0325(13) Uani 1 1 d .
H40A H 0.7720 0.6759 0.0190 0.039 Uiso 1 1 calc R
C41 C 0.7283(2) 0.6051(5) 0.05597(17) 0.0286(12) Uani 1 1 d .
H41A H 0.7322 0.6753 0.0733 0.034 Uiso 1 1 calc R
C42 C 0.6981(2) 0.4999(5) 0.06215(16) 0.0233(11) Uani 1 1 d .
C43 C 0.6936(3) 0.3978(6) 0.03614(19) 0.0409(16) Uani 1 1 d .
H43A H 0.6729 0.3280 0.0396 0.049 Uiso 1 1 calc R
C44 C 0.7189(3) 0.3956(6) 0.00486(19) 0.0421(16) Uani 1 1 d .
H44A H 0.7161 0.3245 -0.0120 0.051 Uiso 1 1 calc R
C45 C 0.6731(2) 0.4964(5) 0.09681(16) 0.0236(11) Uani 1 1 d .
C46 C 0.7565(2) 0.5357(6) -0.16251(17) 0.0316(13) Uani 1 1 d .
C47 C 0.7440(2) 0.4145(5) -0.17999(17) 0.0306(13) Uani 1 1 d .
H47A H 0.7552 0.3400 -0.1655 0.037 Uiso 1 1 calc R
C48 C 0.7150(2) 0.4062(5) -0.21857(18) 0.0278(12) Uani 1 1 d .
H48A H 0.7054 0.3256 -0.2296 0.033 Uiso 1 1 calc R
C49 C 0.69974(19) 0.5160(5) -0.24144(16) 0.0236(11) Uani 1 1 d .
C50 C 0.7138(2) 0.6379(5) -0.22359(16) 0.0293(12) Uani 1 1 d .
H50A H 0.7044 0.7125 -0.2385 0.035 Uiso 1 1 calc R
C51 C 0.7414(2) 0.6473(5) -0.18422(17) 0.0313(13) Uani 1 1 d .
H51A H 0.7497 0.7276 -0.1725 0.038 Uiso 1 1 calc R
C52 C 0.66937(19) 0.5096(5) -0.28311(16) 0.0228(11) Uani 1 1 d .
C53 C 1.2880(3) 0.5984(8) 0.1135(2) 0.0538(19) Uani 1 1 d .
H53A H 1.2545 0.6178 0.0995 0.065 Uiso 1 1 calc R
C54 C 1.3193(4) 0.6826(15) 0.0569(3) 0.113(5) Uani 1 1 d .
H54A H 1.2830 0.6903 0.0446 0.170 Uiso 1 1 calc R
H54B H 1.3357 0.6284 0.0406 0.170 Uiso 1 1 calc R
H54C H 1.3351 0.7664 0.0592 0.170 Uiso 1 1 calc R
C55 C 1.3784(3) 0.6065(11) 0.1176(3) 0.091(3) Uani 1 1 d .
H55A H 1.3786 0.5697 0.1433 0.136 Uiso 1 1 calc R
H55B H 1.3965 0.6875 0.1211 0.136 Uiso 1 1 calc R
H55C H 1.3954 0.5488 0.1027 0.136 Uiso 1 1 calc R
C56 C 1.0504(2) -0.1559(6) 0.21338(19) 0.0398(15) Uani 1 1 d .
H56A H 1.0822 -0.1965 0.2229 0.048 Uiso 1 1 calc R
C57 C 1.0230(3) -0.2583(10) 0.2675(2) 0.077(3) Uani 1 1 d .
H57A H 1.0581 -0.2896 0.2728 0.116 Uiso 1 1 calc R
H57B H 0.9994 -0.3297 0.2622 0.116 Uiso 1 1 calc R
H57C H 1.0176 -0.2116 0.2904 0.116 Uiso 1 1 calc R
C58 C 0.9643(3) -0.1182(10) 0.2199(3) 0.084(3) Uani 1 1 d .
H58A H 0.9640 -0.0642 0.1971 0.126 Uiso 1 1 calc R
H58B H 0.9563 -0.0674 0.2411 0.126 Uiso 1 1 calc R
H58C H 0.9389 -0.1853 0.2126 0.126 Uiso 1 1 calc R
C59 C 0.3069(2) -0.0039(6) 0.1457(2) 0.0364(14) Uani 1 1 d .
H59A H 0.2805 0.0335 0.1558 0.044 Uiso 1 1 calc R
C60 C 0.3790(4) 0.0273(8) 0.1122(3) 0.080(3) Uani 1 1 d .
H60A H 0.3800 -0.0652 0.1129 0.120 Uiso 1 1 calc R
H60B H 0.4116 0.0610 0.1270 0.120 Uiso 1 1 calc R
H60C H 0.3728 0.0560 0.0849 0.120 Uiso 1 1 calc R
C61 C 0.3304(3) 0.2126(6) 0.1308(2) 0.0491(18) Uani 1 1 d .
H61A H 0.3027 0.2332 0.1437 0.074 Uiso 1 1 calc R
H61B H 0.3221 0.2448 0.1039 0.074 Uiso 1 1 calc R
H61C H 0.3620 0.2516 0.1453 0.074 Uiso 1 1 calc R
C62 C 0.4328(4) 0.6341(8) 0.3015(3) 0.073(3) Uani 1 1 d .
H62A H 0.4340 0.6253 0.3287 0.087 Uiso 1 1 calc R
C63 C 0.3788(3) 0.6482(7) 0.2339(3) 0.0547(19) Uani 1 1 d .
H63A H 0.4124 0.6449 0.2276 0.082 Uiso 1 1 calc R
H63B H 0.3619 0.7276 0.2242 0.082 Uiso 1 1 calc R
H63C H 0.3581 0.5770 0.2213 0.082 Uiso 1 1 calc R
C64 C 0.3378(4) 0.6427(9) 0.2913(3) 0.086(3) Uani 1 1 d .
H64A H 0.3469 0.6367 0.3200 0.129 Uiso 1 1 calc R
H64B H 0.3161 0.5711 0.2805 0.129 Uiso 1 1 calc R
H64C H 0.3193 0.7218 0.2835 0.129 Uiso 1 1 calc R
C65 C 0.0287(2) 0.4643(6) 0.18017(18) 0.0346(14) Uani 1 1 d .
H65A H 0.0559 0.4263 0.1713 0.042 Uiso 1 1 calc R
C66 C -0.0441(3) 0.4385(8) 0.2095(3) 0.062(2) Uani 1 1 d .
H66A H -0.0442 0.5307 0.2070 0.093 Uiso 1 1 calc R
H66B H -0.0403 0.4156 0.2371 0.093 Uiso 1 1 calc R
H66C H -0.0763 0.4045 0.1941 0.093 Uiso 1 1 calc R
C67 C 0.0053(3) 0.2484(6) 0.1966(2) 0.0438(16) Uani 1 1 d .
H67A H 0.0349 0.2269 0.1860 0.066 Uiso 1 1 calc R
H67B H -0.0251 0.2070 0.1810 0.066 Uiso 1 1 calc R
H67C H 0.0111 0.2196 0.2239 0.066 Uiso 1 1 calc R
C68 C 0.0365(7) 0.8756(17) 0.4015(6) 0.157(6) Uiso 1 1 d .
H68A H 0.0650 0.8297 0.3973 0.189 Uiso 1 1 calc R
C69 C 0.0823(7) 0.9454(19) 0.4781(6) 0.176(7) Uiso 1 1 d .
H69A H 0.0728 1.0000 0.4979 0.265 Uiso 1 1 calc R
H69B H 0.1138 0.9767 0.4720 0.265 Uiso 1 1 calc R
H69C H 0.0876 0.8590 0.4883 0.265 Uiso 1 1 calc R
C70 C -0.0058(17) 0.997(5) 0.4416(16) 0.48(3) Uiso 1 1 d .
H70A H -0.0275 1.0008 0.4151 0.726 Uiso 1 1 calc R
H70B H -0.0005 1.0829 0.4524 0.726 Uiso 1 1 calc R
H70C H -0.0224 0.9456 0.4584 0.726 Uiso 1 1 calc R
C71 C 0.8233(8) 0.9134(13) 0.9052(6) 0.164(7) Uani 1 1 d .
H71A H 0.7996 0.8497 0.9080 0.197 Uiso 1 1 calc R
C72 C 0.8496(6) 1.1162(14) 0.8785(5) 0.154(6) Uani 1 1 d .
H72A H 0.8839 1.0925 0.8928 0.231 Uiso 1 1 calc R
H72B H 0.8380 1.1895 0.8911 0.231 Uiso 1 1 calc R
H72C H 0.8502 1.1375 0.8513 0.231 Uiso 1 1 calc R
C73 C 0.7588(5) 1.0165(16) 0.8568(8) 0.245(13) Uani 1 1 d .
H73A H 0.7405 0.9378 0.8588 0.368 Uiso 1 1 calc R
H73B H 0.7578 1.0345 0.8292 0.368 Uiso 1 1 calc R
H73C H 0.7427 1.0860 0.8680 0.368 Uiso 1 1 calc R
C74 C 0.7707(5) 0.0867(13) 0.9572(4) 0.107(4) Uani 1 1 d .
H74A H 0.8027 0.0593 0.9723 0.129 Uiso 1 1 calc R
C75 C 0.7314(5) -0.0882(14) 0.9816(4) 0.133(5) Uiso 1 1 d .
H75A H 0.7669 -0.1044 0.9949 0.199 Uiso 1 1 calc R
H75B H 0.7175 -0.1623 0.9661 0.199 Uiso 1 1 calc R
H75C H 0.7114 -0.0713 1.0012 0.199 Uiso 1 1 calc R
C76 C 0.6785(4) 0.0485(11) 0.9350(3) 0.086(3) Uani 1 1 d .
H76A H 0.6783 0.1252 0.9192 0.128 Uiso 1 1 calc R
H76B H 0.6569 0.0614 0.9537 0.128 Uiso 1 1 calc R
H76C H 0.6653 -0.0225 0.9177 0.128 Uiso 1 1 calc R
C77 C 0.6680(5) 0.6020(10) 0.8980(3) 0.097(4) Uani 1 1 d .
H77A H 0.6916 0.5771 0.9212 0.117 Uiso 1 1 calc R
C78 C 0.6535(3) 0.3739(9) 0.8841(3) 0.079(3) Uani 1 1 d .
H78A H 0.6769 0.3671 0.9099 0.119 Uiso 1 1 calc R
H78B H 0.6687 0.3336 0.8643 0.119 Uiso 1 1 calc R
H78C H 0.6213 0.3317 0.8848 0.119 Uiso 1 1 calc R
C79 C 0.6092(4) 0.5329(14) 0.8347(3) 0.111(4) Uani 1 1 d .
H79A H 0.6052 0.6241 0.8303 0.166 Uiso 1 1 calc R
H79B H 0.5758 0.4948 0.8339 0.166 Uiso 1 1 calc R
H79C H 0.6240 0.4953 0.8143 0.166 Uiso 1 1 calc R
C80 C 0.9023(4) 0.8321(8) 0.0302(3) 0.066(2) Uani 1 1 d .
H80A H 0.9007 0.8337 0.0028 0.079 Uiso 1 1 calc R
C81 C 0.9546(3) 0.8248(8) 0.0968(3) 0.065(2) Uani 1 1 d .
H81A H 0.9211 0.8306 0.1031 0.097 Uiso 1 1 calc R
H81B H 0.9752 0.8983 0.1076 0.097 Uiso 1 1 calc R
H81C H 0.9718 0.7475 0.1083 0.097 Uiso 1 1 calc R
C82 C 0.9954(3) 0.8110(9) 0.0393(3) 0.082(3) Uani 1 1 d .
H82A H 0.9866 0.8106 0.0105 0.123 Uiso 1 1 calc R
H82B H 1.0130 0.7323 0.0489 0.123 Uiso 1 1 calc R
H82C H 1.0177 0.8830 0.0487 0.123 Uiso 1 1 calc R
O1W O 1.08607(15) -0.2823(3) 0.13609(12) 0.0296(9) Uani 1 1 d .
O1 O 0.91874(18) 0.5356(4) -0.08880(15) 0.0343(9) Uani 1 1 d .
O2W O 1.25177(14) 0.7453(3) 0.19086(12) 0.0272(9) Uani 1 1 d .
O2 O 1.07449(15) 0.4509(5) 0.36399(12) 0.0414(11) Uani 1 1 d .
O3 O 1.05121(17) 0.4306(4) 0.45149(12) 0.0357(10) Uani 1 1 d .
O4 O 0.93916(16) 0.5104(4) 0.32438(12) 0.0375(10) Uani 1 1 d .
O5 O 1.15415(14) 0.3789(3) 0.20319(12) 0.0285(8) Uani 1 1 d .
O6 O 1.19333(15) 0.5591(4) 0.22803(12) 0.0302(9) Uani 1 1 d .
O7 O 1.18705(14) 0.6352(3) 0.61849(11) 0.0270(8) Uani 1 1 d .
O8 O 1.17191(13) 0.4307(3) 0.63130(11) 0.0246(8) Uani 1 1 d .
O9 O 0.78283(15) 0.9027(4) 0.21661(13) 0.0332(10) Uani 1 1 d .
O10 O 0.74646(13) 0.7136(3) 0.19516(11) 0.0265(8) Uani 1 1 d .
O11 O 0.90201(16) 0.4538(4) -0.00233(13) 0.0430(11) Uani 1 1 d .
O12 O 0.77068(16) 0.4881(5) -0.03305(12) 0.0436(11) Uani 1 1 d .
O13 O 0.78338(17) 0.5573(4) -0.12370(13) 0.0415(11) Uani 1 1 d .
O14 O 1.08853(14) 0.2476(4) 0.13050(11) 0.0285(9) Uani 1 1 d .
O15 O 1.05173(15) 0.0577(4) 0.10964(12) 0.0312(9) Uani 1 1 d .
O16 O 0.68329(14) 0.5841(4) 0.12256(12) 0.0296(9) Uani 1 1 d .
O17 O 0.64248(16) 0.4037(4) 0.09832(12) 0.0346(10) Uani 1 1 d .
O18 O 0.64583(14) 0.4078(4) -0.29683(12) 0.0304(9) Uani 1 1 d .
O19 O 0.66493(14) 0.6114(3) -0.30455(11) 0.0278(8) Uani 1 1 d .
O20 O 1.29230(17) 0.5502(4) 0.14579(13) 0.0363(10) Uani 1 1 d .
O21 O 1.04537(15) -0.0888(4) 0.18286(13) 0.0325(9) Uani 1 1 d .
O22 O 0.31136(17) -0.1219(4) 0.14773(16) 0.0492(12) Uani 1 1 d .
O23 O 0.4735(2) 0.6389(7) 0.2914(2) 0.088(2) Uani 1 1 d .
O24 O 0.02440(18) 0.5814(4) 0.17704(15) 0.0445(12) Uani 1 1 d .
O25 O -0.0044(5) 0.8802(12) 0.3752(4) 0.175(4) Uiso 1 1 d .
O26 O 0.8732(7) 0.9195(14) 0.9291(4) 0.225(7) Uani 1 1 d .
O27 O 0.7659(4) 0.1940(8) 0.9363(3) 0.135(3) Uani 1 1 d .
O28 O 0.6617(5) 0.7173(8) 0.8915(3) 0.180(5) Uani 1 1 d .
O29 O 0.8602(2) 0.8402(7) 0.0407(2) 0.086(2) 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'
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
O14 Mn1 O10 178.39(18) . 3_545
O14 Mn1 O16 92.36(14) . 3_545
O10 Mn1 O16 88.09(14) 3_545 3_545
O14 Mn1 O5 89.42(15) . .
O10 Mn1 O5 90.11(14) 3_545 .
O16 Mn1 O5 178.13(18) 3_545 .
O14 Mn1 O7 87.73(14) . 2_564
O10 Mn1 O7 93.85(14) 3_545 2_564
O16 Mn1 O7 84.85(15) 3_545 2_564
O5 Mn1 O7 95.79(14) . 2_564
O14 Mn1 O18 90.35(15) . 4
O10 Mn1 O18 88.08(14) 3_545 4
O16 Mn1 O18 92.81(15) 3_545 4
O5 Mn1 O18 86.61(15) . 4
O7 Mn1 O18 176.91(17) 2_564 4
O15 Mn2 O17 89.70(16) . 3_545
O15 Mn2 O19 147.86(15) . 4
O17 Mn2 O19 99.10(16) 3_545 4
O15 Mn2 O1W 119.68(15) . .
O17 Mn2 O1W 85.24(15) 3_545 .
O19 Mn2 O1W 91.97(14) 4 .
O15 Mn2 O21 87.42(16) . .
O17 Mn2 O21 165.32(15) 3_545 .
O19 Mn2 O21 90.91(15) 4 .
O1W Mn2 O21 83.71(15) . .
O9 Mn3 O8 145.10(15) 3_545 2_564
O9 Mn3 O6 89.01(16) 3_545 .
O8 Mn3 O6 99.45(15) 2_564 .
O9 Mn3 O20 86.30(16) 3_545 .
O8 Mn3 O20 92.92(15) 2_564 .
O6 Mn3 O20 164.29(16) . .
O9 Mn3 O2W 119.78(15) 3_545 .
O8 Mn3 O2W 94.69(14) 2_564 .
O6 Mn3 O2W 86.05(14) . .
O20 Mn3 O2W 83.31(15) . .
C53 N1 C54 125.8(7) . .
C53 N1 C55 118.4(7) . .
C54 N1 C55 115.7(7) . .
C56 N2 C58 121.3(6) . .
C56 N2 C57 120.1(6) . .
C58 N2 C57 118.5(6) . .
C59 N3 C61 120.8(5) . .
C59 N3 C60 123.5(6) . .
C61 N3 C60 115.7(5) . .
C62 N4 C63 121.5(7) . .
C62 N4 C64 121.0(9) . .
C63 N4 C64 117.5(7) . .
C65 N5 C66 119.9(6) . .
C65 N5 C67 121.6(5) . .
C66 N5 C67 118.5(5) . .
C70 N6 C68 112(3) . .
C70 N6 C69 119(3) . .
C68 N6 C69 128.7(15) . .
C71 N7 C73 117.7(16) . .
C71 N7 C72 121.4(14) . .
C73 N7 C72 118.5(12) . .
C74 N8 C76 129.2(10) . .
C74 N8 C75 118.3(10) . .
C76 N8 C75 112.1(9) . .
C77 N9 C78 121.0(8) . .
C77 N9 C79 124.0(9) . .
C78 N9 C79 114.8(9) . .
C80 N10 C81 120.8(6) . .
C80 N10 C82 122.4(8) . .
C81 N10 C82 116.7(7) . .
C3 C1 C4 110.6(5) . .
C3 C1 C5 107.2(5) . .
C4 C1 C5 109.7(4) . .
C3 C1 C2 111.7(4) . .
C4 C1 C2 107.9(5) . .
C5 C1 C2 109.8(5) . .
O2 C2 C1 107.4(5) . .
O3 C3 C1 107.5(5) . .
O1 C4 C1 107.4(5) 2_565 .
O4 C5 C1 106.8(5) . .
O2 C6 C7 125.5(5) . .
O2 C6 C11 113.9(5) . .
C7 C6 C11 120.5(5) . .
C6 C7 C8 119.1(5) . .
C9 C8 C7 120.9(5) . .
C8 C9 C10 119.2(5) . .
C8 C9 C12 121.6(5) . .
C10 C9 C12 119.2(5) . .
C9 C10 C11 121.2(5) . .
C10 C11 C6 119.1(5) . .
O5 C12 O6 124.3(5) . .
O5 C12 C9 118.2(4) . .
O6 C12 C9 117.4(5) . .
O3 C13 C14 125.4(5) . .
O3 C13 C18 113.9(5) . .
C14 C13 C18 120.7(5) . .
C13 C14 C15 118.7(5) . .
C16 C15 C14 120.9(5) . .
C15 C16 C17 119.5(5) . .
C15 C16 C19 121.8(5) . .
C17 C16 C19 118.7(5) . .
C18 C17 C16 119.7(5) . .
C17 C18 C13 120.4(5) . .
O7 C19 O8 122.8(5) . .
O7 C19 C16 120.4(5) . .
O8 C19 C16 116.8(4) . .
O4 C20 C25 124.5(5) . .
O4 C20 C21 114.6(5) . .
C25 C20 C21 120.9(5) . .
C22 C21 C20 119.4(5) . .
C23 C22 C21 120.3(5) . .
C22 C23 C24 119.5(5) . .
C22 C23 C26 120.1(5) . .
C24 C23 C26 120.4(5) . .
C25 C24 C23 120.6(5) . .
C20 C25 C24 119.3(5) . .
O10 C26 O9 125.8(5) . .
O10 C26 C23 117.3(5) . .
O9 C26 C23 116.9(5) . .
C30 C27 C29 111.5(5) . .
C30 C27 C28 108.6(5) . .
C29 C27 C28 109.9(5) . .
C30 C27 C31 109.5(5) . .
C29 C27 C31 107.1(5) . .
C28 C27 C31 110.1(5) . .
O11 C28 C27 106.5(5) . .
O12 C29 C27 106.0(5) . .
O13 C30 C27 107.8(5) . .
O1 C31 C27 107.9(5) . .
O11 C32 C37 114.7(5) . .
O11 C32 C33 125.4(5) . .
C37 C32 C33 119.9(5) . .
C32 C33 C34 118.4(5) . .
C35 C34 C33 122.2(5) . .
C34 C35 C36 118.2(5) . .
C34 C35 C38 121.7(5) . .
C36 C35 C38 120.2(5) . .
C37 C36 C35 120.4(5) . .
C36 C37 C32 121.0(6) . .
O14 C38 O15 126.5(5) . .
O14 C38 C35 116.6(5) . .
O15 C38 C35 116.9(5) . .
C40 C39 C44 121.2(5) . .
C40 C39 O12 125.4(6) . .
C44 C39 O12 113.4(6) . .
C39 C40 C41 119.9(5) . .
C42 C41 C40 119.9(5) . .
C43 C42 C41 118.3(5) . .
C43 C42 C45 120.8(5) . .
C41 C42 C45 120.9(5) . .
C42 C43 C44 121.9(5) . .
C39 C44 C43 118.8(6) . .
O16 C45 O17 124.0(5) . .
O16 C45 C42 118.9(5) . .
O17 C45 C42 117.1(5) . .
O13 C46 C51 114.0(5) . .
O13 C46 C47 125.4(5) . .
C51 C46 C47 120.6(5) . .
C48 C47 C46 119.7(5) . .
C47 C48 C49 121.3(5) . .
C48 C49 C50 118.3(5) . .
C48 C49 C52 122.3(5) . .
C50 C49 C52 119.4(5) . .
C51 C50 C49 120.8(5) . .
C50 C51 C46 119.3(5) . .
O18 C52 O19 120.3(5) . .
O18 C52 C49 120.9(5) . .
O19 C52 C49 118.7(5) . .
O20 C53 N1 126.9(7) . .
O21 C56 N2 124.4(6) . .
O22 C59 N3 124.6(6) . .
O23 C62 N4 125.1(10) . .
O24 C65 N5 125.8(6) . .
O25 C68 N6 118.7(17) . .
N7 C71 O26 114.3(16) . .
N8 C74 O27 116.6(12) . .
O28 C77 N9 124.7(10) . .
O29 C80 N10 125.9(8) . .
C31 O1 C4 112.2(4) . 2_564
C6 O2 C2 120.7(4) . .
C13 O3 C3 118.3(4) . .
C20 O4 C5 117.8(4) . .
C12 O5 Mn1 158.5(4) . .
C12 O6 Mn3 112.1(3) . .
C19 O7 Mn1 127.3(3) . 2_565
C19 O8 Mn3 110.8(3) . 2_565
C26 O9 Mn3 131.2(3) . 3_455
C26 O10 Mn1 138.9(3) . 3_455
C32 O11 C28 118.8(5) . .
C39 O12 C29 120.7(5) . .
C46 O13 C30 119.1(5) . .
C38 O14 Mn1 138.2(4) . .
C38 O15 Mn2 129.9(4) . .
C45 O16 Mn1 157.1(4) . 3_455
C45 O17 Mn2 113.3(3) . 3_455
C52 O18 Mn1 128.0(3) . 4_454
C52 O19 Mn2 106.2(3) . 4_454
C53 O20 Mn3 127.7(4) . .
C56 O21 Mn2 125.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O14 2.130(4) .
Mn1 O10 2.142(3) 3_545
Mn1 O16 2.148(4) 3_545
Mn1 O5 2.160(4) .
Mn1 O7 2.177(4) 2_564
Mn1 O18 2.188(4) 4
Mn2 O15 2.101(4) .
Mn2 O17 2.123(4) 3_545
Mn2 O19 2.148(4) 4
Mn2 O1W 2.182(4) .
Mn2 O21 2.198(4) .
Mn3 O9 2.106(4) 3_545
Mn3 O8 2.117(4) 2_564
Mn3 O6 2.125(4) .
Mn3 O20 2.175(4) .
Mn3 O2W 2.181(4) .
N1 C53 1.308(9) .
N1 C54 1.432(11) .
N1 C55 1.440(11) .
N2 C56 1.308(8) .
N2 C58 1.408(10) .
N2 C57 1.448(9) .
N3 C59 1.322(8) .
N3 C61 1.454(8) .
N3 C60 1.468(9) .
N4 C62 1.369(11) .
N4 C63 1.420(10) .
N4 C64 1.452(10) .
N5 C65 1.330(8) .
N5 C66 1.418(9) .
N5 C67 1.445(8) .
N6 C70 1.31(4) .
N6 C68 1.51(2) .
N6 C69 1.52(2) .
N7 C71 1.286(17) .
N7 C73 1.453(16) .
N7 C72 1.527(16) .
N8 C74 1.280(12) .
N8 C76 1.390(11) .
N8 C75 1.440(15) .
N9 C77 1.332(12) .
N9 C78 1.456(11) .
N9 C79 1.464(11) .
N10 C80 1.310(11) .
N10 C81 1.436(10) .
N10 C82 1.449(10) .
C1 C3 1.516(8) .
C1 C4 1.519(8) .
C1 C5 1.534(8) .
C1 C2 1.545(8) .
C2 O2 1.407(7) .
C3 O3 1.436(6) .
C4 O1 1.428(6) 2_565
C5 O4 1.420(7) .
C6 O2 1.365(6) .
C6 C7 1.378(8) .
C6 C11 1.388(8) .
C7 C8 1.398(7) .
C8 C9 1.371(8) .
C9 C10 1.378(8) .
C9 C12 1.518(8) .
C10 C11 1.386(8) .
C12 O5 1.249(6) .
C12 O6 1.251(6) .
C13 O3 1.364(7) .
C13 C14 1.369(8) .
C13 C18 1.395(7) .
C14 C15 1.407(8) .
C15 C16 1.377(8) .
C16 C17 1.398(7) .
C16 C19 1.497(7) .
C17 C18 1.372(7) .
C19 O7 1.254(6) .
C19 O8 1.275(6) .
C20 O4 1.371(6) .
C20 C25 1.378(8) .
C20 C21 1.391(8) .
C21 C22 1.391(7) .
C22 C23 1.384(7) .
C23 C24 1.392(7) .
C23 C26 1.515(7) .
C24 C25 1.391(7) .
C26 O10 1.243(6) .
C26 O9 1.266(7) .
C27 C30 1.499(8) .
C27 C29 1.520(8) .
C27 C28 1.520(8) .
C27 C31 1.539(8) .
C28 O11 1.434(7) .
C29 O12 1.448(7) .
C30 O13 1.422(7) .
C31 O1 1.410(7) .
C32 O11 1.361(7) .
C32 C37 1.383(8) .
C32 C33 1.387(8) .
C33 C34 1.396(8) .
C34 C35 1.373(8) .
C35 C36 1.400(8) .
C35 C38 1.508(7) .
C36 C37 1.368(8) .
C38 O14 1.253(6) .
C38 O15 1.256(6) .
C39 C40 1.355(9) .
C39 C44 1.375(9) .
C39 O12 1.376(7) .
C40 C41 1.402(8) .
C41 C42 1.396(8) .
C42 C43 1.372(8) .
C42 C45 1.485(7) .
C43 C44 1.387(8) .
C45 O16 1.253(6) .
C45 O17 1.266(6) .
C46 O13 1.376(7) .
C46 C51 1.385(8) .
C46 C47 1.400(8) .
C47 C48 1.372(8) .
C48 C49 1.389(7) .
C49 C50 1.417(7) .
C49 C52 1.472(7) .
C50 C51 1.384(8) .
C52 O18 1.261(6) .
C52 O19 1.276(7) .
C53 O20 1.195(8) .
C56 O21 1.238(7) .
C59 O22 1.230(8) .
C62 O23 1.205(11) .
C65 O24 1.223(7) .
C68 O25 1.241(19) .
C71 O26 1.39(2) .
C74 O27 1.314(14) .
C77 O28 1.220(12) .
C80 O29 1.248(10) .
O1 C4 1.428(6) 2_564
O7 Mn1 2.177(4) 2_565
O8 Mn3 2.117(4) 2_565
O9 Mn3 2.106(4) 3_455
O10 Mn1 2.142(3) 3_455
O16 Mn1 2.148(4) 3_455
O17 Mn2 2.123(4) 3_455
O18 Mn1 2.188(4) 4_454
O19 Mn2 2.148(4) 4_454
