#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:57:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180457 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/26/7212619.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_7212619
loop_
_publ_author_name
'Inglis, Ross'
'Katsenis, Athanassios D.'
'Collins, Anna'
'White, Fraser'
'Milios, Constantinos J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
_publ_section_title
;
 Assembling molecular triangles into discrete and infinite architectures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2064
_journal_paper_doi               10.1039/c002761h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety
'4(C48 H46 Mn3 N7 O8), 4(C4 H10 O), C2 H8 O2, 4(C H4 O), 4(Cl O4)'
_chemical_formula_sum            'C214 H248 Cl4 Mn12 N28 O58'
_chemical_formula_weight         4941.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.8361(10)
_cell_length_b                   15.6707(6)
_cell_length_c                   30.6046(12)
_cell_measurement_reflns_used    7562
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9925
_cell_measurement_theta_min      2.2965
_cell_volume                     12325.5(8)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44430
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_recrystallization_method 'Diffusion of Et2O into MeOH solution'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0883P)²+177.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2261
_reflns_number_gt                7602
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002761h.txt
_cod_data_source_block           eb9021
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212619
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'
'-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 0.16147(4) 0.82071(6) 0.14787(3) 0.0235(3) Uani 1 1 d .
Mn2 Mn 0.11325(4) 0.63699(6) 0.10365(4) 0.0246(3) Uani 1 1 d .
Mn3 Mn 0.03982(4) 0.80879(6) 0.07648(4) 0.0253(3) Uani 1 1 d .
O123 O 0.10423(17) 0.7544(3) 0.10835(15) 0.0268(10) Uani 1 1 d .
O1A O -0.02339(18) 0.8620(3) 0.04227(17) 0.0335(11) Uani 1 1 d .
C1A C -0.0695(3) 0.8285(4) 0.0215(2) 0.0314(15) Uani 1 1 d U
O2A O 0.04533(18) 0.6289(3) 0.05706(17) 0.0337(11) Uani 1 1 d .
C2A C -0.0781(3) 0.7418(5) 0.0069(3) 0.0373(16) Uani 1 1 d U
C3A C -0.1300(3) 0.7172(6) -0.0195(3) 0.052(2) Uani 1 1 d U
H3A H -0.1366 0.6603 -0.0310 0.063 Uiso 1 1 calc R
C4A C -0.1705(3) 0.7711(6) -0.0290(4) 0.061(2) Uani 1 1 d U
H4A H -0.2048 0.7523 -0.0473 0.073 Uiso 1 1 calc R
C5A C -0.1619(3) 0.8545(5) -0.0121(3) 0.052(2) Uani 1 1 d U
H5A H -0.1904 0.8921 -0.0177 0.063 Uiso 1 1 calc R
C6A C -0.1123(3) 0.8818(5) 0.0127(3) 0.0401(17) Uani 1 1 d U
H6A H -0.1067 0.9387 0.0243 0.048 Uiso 1 1 calc R
C21A C -0.0361(3) 0.6777(4) 0.0187(2) 0.0270(15) Uani 1 1 d .
N22A N 0.0098(2) 0.6963(3) 0.04782(19) 0.0266(13) Uani 1 1 d .
C23A C -0.0479(3) 0.5883(5) -0.0001(3) 0.0416(19) Uani 1 1 d .
H23A H -0.0181 0.5663 -0.0068 0.050 Uiso 1 1 calc R
H23B H -0.0787 0.5892 -0.0302 0.050 Uiso 1 1 calc R
C24A C -0.0584(4) 0.5278(6) 0.0344(4) 0.058(2) Uani 1 1 d .
H24A H -0.0649 0.4702 0.0208 0.088 Uiso 1 1 calc R
H24B H -0.0890 0.5476 0.0400 0.088 Uiso 1 1 calc R
H24C H -0.0281 0.5267 0.0644 0.088 Uiso 1 1 calc R
O1B O 0.11109(19) 0.5196(3) 0.11154(18) 0.0373(12) Uani 1 1 d .
C1B C 0.1464(3) 0.4667(4) 0.1393(2) 0.0324(15) Uani 1 1 d U
O2B O 0.20178(17) 0.7204(3) 0.17233(16) 0.0279(10) Uani 1 1 d .
C2B C 0.1940(3) 0.4891(4) 0.1743(2) 0.0304(15) Uani 1 1 d U
C3B C 0.2269(3) 0.4235(5) 0.2004(3) 0.0417(17) Uani 1 1 d U
H3B H 0.2598 0.4386 0.2238 0.050 Uiso 1 1 calc R
C4B C 0.2138(4) 0.3387(5) 0.1938(3) 0.051(2) Uani 1 1 d U
H4B H 0.2370 0.2959 0.2121 0.061 Uiso 1 1 calc R
C5B C 0.1662(4) 0.3176(5) 0.1602(3) 0.053(2) Uani 1 1 d U
H5B H 0.1561 0.2594 0.1557 0.064 Uiso 1 1 calc R
C6B C 0.1330(3) 0.3787(5) 0.1331(3) 0.0447(18) Uani 1 1 d U
H6B H 0.1004 0.3621 0.1097 0.054 Uiso 1 1 calc R
C21B C 0.2105(3) 0.5795(4) 0.1848(2) 0.0296(16) Uani 1 1 d .
N22B N 0.1804(2) 0.6397(3) 0.15977(19) 0.0279(13) Uani 1 1 d .
C23B C 0.2613(3) 0.6000(4) 0.2236(3) 0.0340(17) Uani 1 1 d .
H23C H 0.2684 0.5584 0.2497 0.041 Uiso 1 1 calc R
H23D H 0.2597 0.6576 0.2361 0.041 Uiso 1 1 calc R
C24B C 0.3054(3) 0.5966(6) 0.2049(3) 0.057(2) Uani 1 1 d .
H24D H 0.3386 0.6102 0.2306 0.085 Uiso 1 1 calc R
H24E H 0.2985 0.6382 0.1793 0.085 Uiso 1 1 calc R
H24F H 0.3072 0.5392 0.1929 0.085 Uiso 1 1 calc R
O1C O 0.21552(17) 0.8872(3) 0.18792(16) 0.0283(10) Uani 1 1 d .
C1C C 0.2301(3) 0.9624(4) 0.1765(2) 0.0289(14) Uani 1 1 d U
O2C O 0.06845(17) 0.9174(3) 0.10259(16) 0.0296(11) Uani 1 1 d .
C2C C 0.1944(3) 1.0226(4) 0.1470(2) 0.0290(14) Uani 1 1 d U
C3C C 0.2148(3) 1.1007(5) 0.1402(3) 0.0393(16) Uani 1 1 d U
H3C H 0.1918 1.1419 0.1202 0.047 Uiso 1 1 calc R
C4C C 0.2663(3) 1.1203(5) 0.1611(3) 0.0467(18) Uani 1 1 d U
H4C H 0.2783 1.1750 0.1565 0.056 Uiso 1 1 calc R
C5C C 0.3009(3) 1.0608(5) 0.1887(3) 0.0441(17) Uani 1 1 d U
H5C H 0.3370 1.0735 0.2025 0.053 Uiso 1 1 calc R
C6C C 0.2826(3) 0.9818(5) 0.1963(3) 0.0380(16) Uani 1 1 d U
H6C H 0.3066 0.9407 0.2154 0.046 Uiso 1 1 calc R
C21C C 0.1382(3) 1.0060(4) 0.1246(2) 0.0271(15) Uani 1 1 d .
N22C N 0.1216(2) 0.9271(3) 0.12165(19) 0.0265(13) Uani 1 1 d .
C23C C 0.0998(3) 1.0771(4) 0.1083(3) 0.0410(19) Uani 1 1 d .
H23E H 0.0688 1.0576 0.0810 0.049 Uiso 1 1 calc R
H23F H 0.1155 1.1254 0.0976 0.049 Uiso 1 1 calc R
C24C C 0.0834(4) 1.1065(6) 0.1471(3) 0.057(2) Uani 1 1 d .
H24G H 0.0583 1.1532 0.1354 0.086 Uiso 1 1 calc R
H24H H 0.1140 1.1267 0.1739 0.086 Uiso 1 1 calc R
H24I H 0.0673 1.0589 0.1573 0.086 Uiso 1 1 calc R
N1D N 0.0026(2) 0.7977(3) 0.1338(2) 0.0291(13) Uani 1 1 d .
C2D C -0.0079(3) 0.7285(5) 0.1534(3) 0.046(2) Uani 1 1 d .
H2D H 0.0041 0.6752 0.1468 0.056 Uiso 1 1 calc R
C3D C -0.0349(4) 0.7285(5) 0.1826(3) 0.048(2) Uani 1 1 d .
H3D H -0.0409 0.6764 0.1956 0.058 Uiso 1 1 calc R
C4D C -0.0535(3) 0.8052(4) 0.1931(2) 0.0299(16) Uani 1 1 d .
C5D C -0.0435(3) 0.8757(5) 0.1727(3) 0.0400(19) Uani 1 1 d .
H5D H -0.0557 0.9297 0.1783 0.048 Uiso 1 1 calc R
C6D C -0.0154(3) 0.8705(5) 0.1433(3) 0.0418(19) Uani 1 1 d .
H6D H -0.0091 0.9215 0.1295 0.050 Uiso 1 1 calc R
C7D C -0.0815(3) 0.8091(4) 0.2255(2) 0.0287(15) Uani 1 1 d .
C8D C -0.0991(4) 0.7372(5) 0.2405(3) 0.055(2) Uani 1 1 d .
H8D H -0.0946 0.6828 0.2290 0.066 Uiso 1 1 calc R
C9D C -0.1231(4) 0.7433(5) 0.2721(3) 0.050(2) Uani 1 1 d .
H9D H -0.1352 0.6923 0.2811 0.060 Uiso 1 1 calc R
N10D N -0.1304(2) 0.8165(3) 0.2908(2) 0.0283(13) Uani 1 1 d .
C11D C -0.1150(3) 0.8857(5) 0.2752(3) 0.045(2) Uani 1 1 d .
H11D H -0.1210 0.9393 0.2867 0.054 Uiso 1 1 calc R
C12D C -0.0909(3) 0.8855(5) 0.2434(3) 0.047(2) Uani 1 1 d .
H12D H -0.0807 0.9378 0.2338 0.056 Uiso 1 1 calc R
N1E N 0.1545(2) 0.6326(4) 0.0540(2) 0.0291(13) Uani 1 1 d .
C2E C 0.1952(4) 0.5848(9) 0.0607(4) 0.096(5) Uani 1 1 d .
H2E H 0.2062 0.5473 0.0872 0.116 Uiso 1 1 calc R
C3E C 0.2235(4) 0.5848(9) 0.0321(4) 0.106(6) Uani 1 1 d .
H3E H 0.2531 0.5491 0.0393 0.127 Uiso 1 1 calc R
C5E C 0.1636(3) 0.6824(6) -0.0151(3) 0.049(2) Uani 1 1 d .
H5E H 0.1499 0.7181 -0.0422 0.059 Uiso 1 1 calc R
C4E C 0.2079(3) 0.6376(4) -0.0071(2) 0.0286(15) Uani 1 1 d .
C6E C 0.1384(3) 0.6769(6) 0.0153(3) 0.049(2) Uani 1 1 d .
H6E H 0.1068 0.7078 0.0075 0.058 Uiso 1 1 calc R
C7E C 0.2381(3) 0.6435(4) -0.0381(2) 0.0277(15) Uani 1 1 d .
C8E C 0.2866(3) 0.6082(5) -0.0249(3) 0.0421(19) Uani 1 1 d .
H8E H 0.3012 0.5765 0.0036 0.051 Uiso 1 1 calc R
C9E C 0.3140(3) 0.6195(5) -0.0538(3) 0.0400(19) Uani 1 1 d .
H9E H 0.3474 0.5940 -0.0444 0.048 Uiso 1 1 calc R
N10E N 0.2966(2) 0.6636(4) -0.0937(2) 0.0306(13) Uani 1 1 d .
C11E C 0.2500(4) 0.6959(6) -0.1059(3) 0.063(3) Uani 1 1 d .
H11E H 0.2359 0.7261 -0.1350 0.075 Uiso 1 1 calc R
C12E C 0.2206(4) 0.6891(7) -0.0799(3) 0.067(3) Uani 1 1 d .
H12E H 0.1875 0.7160 -0.0904 0.081 Uiso 1 1 calc R
O1F O 0.05749(19) 0.8360(3) 0.00895(17) 0.0353(12) Uani 1 1 d .
C2F C 0.0467(4) 0.9242(5) -0.0097(3) 0.052(2) Uani 1 1 d .
H2F1 H 0.0553 0.9293 -0.0378 0.077 Uiso 1 1 calc R
H2F2 H 0.0679 0.9643 0.0146 0.077 Uiso 1 1 calc R
H2F3 H 0.0098 0.9371 -0.0182 0.077 Uiso 1 1 calc R
O1S O 0.0303(3) 0.7595(5) -0.0750(3) 0.087(2) Uiso 1 1 d .
H1S H 0.0055 0.7858 -0.0720 0.131 Uiso 1 1 d R
C2S C 0.0131(5) 0.6831(9) -0.0979(5) 0.101(4) Uiso 1 1 d .
H2S1 H 0.0373 0.6622 -0.1118 0.151 Uiso 1 1 d R
H2S2 H -0.0215 0.6908 -0.1229 0.151 Uiso 1 1 d R
H2S3 H 0.0109 0.6415 -0.0748 0.151 Uiso 1 1 d R
C1T C -0.3106(6) 0.8833(9) -0.0615(5) 0.110(4) Uiso 1 1 d U
H1T1 H -0.3377 0.9240 -0.0623 0.165 Uiso 1 1 calc R
H1T2 H -0.2898 0.9075 -0.0780 0.165 Uiso 1 1 calc R
H1T3 H -0.2880 0.8715 -0.0285 0.165 Uiso 1 1 calc R
C2T C -0.3343(5) 0.8059(8) -0.0840(5) 0.089(3) Uiso 1 1 d U
H2T1 H -0.3559 0.7826 -0.0676 0.106 Uiso 1 1 calc R
H2T2 H -0.3576 0.8185 -0.1171 0.106 Uiso 1 1 calc R
O3T O -0.2990(3) 0.7456(5) -0.0842(3) 0.081(2) Uiso 1 1 d U
C4T C -0.3164(4) 0.6651(7) -0.1029(4) 0.076(3) Uiso 1 1 d U
H4T1 H -0.3393 0.6724 -0.1366 0.091 Uiso 1 1 calc R
H4T2 H -0.3381 0.6420 -0.0865 0.091 Uiso 1 1 calc R
C5T C -0.2784(5) 0.6029(8) -0.1003(5) 0.095(4) Uiso 1 1 d U
H5T1 H -0.2957 0.5492 -0.1140 0.142 Uiso 1 1 calc R
H5T2 H -0.2555 0.5937 -0.0671 0.142 Uiso 1 1 calc R
H5T3 H -0.2577 0.6228 -0.1179 0.142 Uiso 1 1 calc R
Cl1U Cl -0.10466(10) 1.10143(16) 0.12220(9) 0.0611(6) Uani 1 1 d U
O1U O -0.1032(3) 1.0690(5) 0.1653(3) 0.080(2) Uiso 1 1 d U
O2U O -0.1114(5) 1.1875(8) 0.1180(4) 0.143(4) Uiso 1 1 d U
O3U O -0.1314(5) 1.0517(8) 0.0838(4) 0.143(4) Uiso 1 1 d U
O4U O -0.0511(4) 1.0941(6) 0.1250(3) 0.104(3) Uiso 1 1 d U
O1R O 0.0626(6) 0.5086(11) 0.1979(6) 0.088(5) Uiso 0.50 1 d P
H1R H 0.0457 0.4645 0.1855 0.132 Uiso 0.50 1 d PR
C2R C 0.0472(8) 0.5348(13) 0.2287(7) 0.066(5) Uiso 0.50 1 d P
H2R1 H 0.0689 0.5136 0.2603 0.099 Uiso 0.50 1 d PR
H2R2 H 0.0111 0.5165 0.2206 0.099 Uiso 0.50 1 d PR
H2R3 H 0.0487 0.5972 0.2284 0.099 Uiso 0.50 1 d PR
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'
Cl Cl 0.1484 0.1585 '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
O1C Mn1 O123 177.39(19) . .
O1C Mn1 O2B 89.86(19) . .
O123 Mn1 O2B 91.28(19) . .
O1C Mn1 N22C 88.9(2) . .
O123 Mn1 N22C 90.0(2) . .
O2B Mn1 N22C 177.7(2) . .
O1C Mn1 N10D 86.7(2) . 2
O123 Mn1 N10D 90.99(19) . 2
O2B Mn1 N10D 90.28(19) . 2
N22C Mn1 N10D 91.5(2) . 2
O1C Mn1 N10E 84.9(2) . 7_565
O123 Mn1 N10E 97.42(19) . 7_565
O2B Mn1 N10E 89.2(2) . 7_565
N22C Mn1 N10E 88.8(2) . 7_565
N10D Mn1 N10E 171.6(2) 2 7_565
O1B Mn2 O123 162.1(2) . .
O1B Mn2 O2A 87.6(2) . .
O123 Mn2 O2A 89.94(19) . .
O1B Mn2 N22B 88.6(2) . .
O123 Mn2 N22B 91.2(2) . .
O2A Mn2 N22B 171.4(2) . .
O1B Mn2 N1E 96.2(2) . .
O123 Mn2 N1E 101.7(2) . .
O2A Mn2 N1E 96.4(2) . .
N22B Mn2 N1E 91.7(2) . .
O1A Mn3 O123 177.3(2) . .
O1A Mn3 O2C 89.4(2) . .
O123 Mn3 O2C 91.45(19) . .
O1A Mn3 N22A 90.1(2) . .
O123 Mn3 N22A 89.0(2) . .
O2C Mn3 N22A 178.8(2) . .
O1A Mn3 O1F 84.02(18) . .
O123 Mn3 O1F 93.36(18) . .
O2C Mn3 O1F 90.68(19) . .
N22A Mn3 O1F 88.1(2) . .
O1A Mn3 N1D 82.0(2) . .
O123 Mn3 N1D 100.59(19) . .
O2C Mn3 N1D 89.20(19) . .
N22A Mn3 N1D 91.8(2) . .
O1F Mn3 N1D 166.06(18) . .
Mn2 O123 Mn3 122.3(2) . .
Mn2 O123 Mn1 118.9(2) . .
Mn3 O123 Mn1 118.8(2) . .
C1A O1A Mn3 129.4(4) . .
O1A C1A C6A 117.5(6) . .
O1A C1A C2A 123.6(6) . .
C6A C1A C2A 118.9(7) . .
N22A O2A Mn2 121.9(4) . .
C3A C2A C1A 116.9(7) . .
C3A C2A C21A 119.6(7) . .
C1A C2A C21A 123.5(6) . .
C4A C3A C2A 122.7(8) . .
C4A C3A H3A 118.7 . .
C2A C3A H3A 118.7 . .
C3A C4A C5A 119.9(8) . .
C3A C4A H4A 120.1 . .
C5A C4A H4A 120.1 . .
C6A C5A C4A 119.6(8) . .
C6A C5A H5A 120.2 . .
C4A C5A H5A 120.2 . .
C5A C6A C1A 121.8(7) . .
C5A C6A H6A 119.1 . .
C1A C6A H6A 119.1 . .
N22A C21A C2A 120.0(6) . .
N22A C21A C23A 119.5(6) . .
C2A C21A C23A 120.3(6) . .
C21A N22A O2A 114.1(5) . .
C21A N22A Mn3 130.1(5) . .
O2A N22A Mn3 115.6(4) . .
C21A C23A C24A 112.8(7) . .
C21A C23A H23A 109.0 . .
C24A C23A H23A 109.0 . .
C21A C23A H23B 109.0 . .
C24A C23A H23B 109.0 . .
H23A C23A H23B 107.8 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C1B O1B Mn2 130.8(5) . .
O1B C1B C2B 126.3(6) . .
O1B C1B C6B 115.6(7) . .
C2B C1B C6B 118.1(7) . .
N22B O2B Mn1 121.1(4) . .
C1B C2B C3B 118.3(6) . .
C1B C2B C21B 122.0(6) . .
C3B C2B C21B 119.7(7) . .
C4B C3B C2B 123.2(8) . .
C4B C3B H3B 118.4 . .
C2B C3B H3B 118.4 . .
C5B C4B C3B 118.0(8) . .
C5B C4B H4B 121.0 . .
C3B C4B H4B 121.0 . .
C6B C5B C4B 121.4(8) . .
C6B C5B H5B 119.3 . .
C4B C5B H5B 119.3 . .
C5B C6B C1B 121.0(8) . .
C5B C6B H6B 119.5 . .
C1B C6B H6B 119.5 . .
N22B C21B C2B 119.3(6) . .
N22B C21B C23B 120.8(6) . .
C2B C21B C23B 119.8(6) . .
C21B N22B O2B 112.9(5) . .
C21B N22B Mn2 132.1(5) . .
O2B N22B Mn2 114.7(4) . .
C21B C23B C24B 110.1(6) . .
C21B C23B H23C 109.6 . .
C24B C23B H23C 109.6 . .
C21B C23B H23D 109.6 . .
C24B C23B H23D 109.6 . .
H23C C23B H23D 108.1 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C1C O1C Mn1 125.1(4) . .
O1C C1C C6C 117.1(6) . .
O1C C1C C2C 123.0(6) . .
C6C C1C C2C 119.8(6) . .
N22C O2C Mn3 118.8(3) . .
C3C C2C C1C 116.9(6) . .
C3C C2C C21C 120.4(6) . .
C1C C2C C21C 122.7(6) . .
C4C C3C C2C 122.9(7) . .
C4C C3C H3C 118.5 . .
C2C C3C H3C 118.5 . .
C3C C4C C5C 119.8(7) . .
C3C C4C H4C 120.1 . .
C5C C4C H4C 120.1 . .
C4C C5C C6C 119.5(7) . .
C4C C5C H5C 120.2 . .
C6C C5C H5C 120.2 . .
C1C C6C C5C 121.0(7) . .
C1C C6C H6C 119.5 . .
C5C C6C H6C 119.5 . .
N22C C21C C2C 118.8(6) . .
N22C C21C C23C 119.6(6) . .
C2C C21C C23C 121.4(6) . .
C21C N22C O2C 115.2(5) . .
C21C N22C Mn1 129.5(5) . .
O2C N22C Mn1 114.8(4) . .
C21C C23C C24C 111.2(7) . .
C21C C23C H23E 109.4 . .
C24C C23C H23E 109.4 . .
C21C C23C H23F 109.4 . .
C24C C23C H23F 109.4 . .
H23E C23C H23F 108.0 . .
C23C C24C H24G 109.5 . .
C23C C24C H24H 109.5 . .
H24G C24C H24H 109.5 . .
C23C C24C H24I 109.5 . .
H24G C24C H24I 109.5 . .
H24H C24C H24I 109.5 . .
C6D N1D C2D 115.9(6) . .
C6D N1D Mn3 114.3(5) . .
C2D N1D Mn3 129.3(5) . .
N1D C2D C3D 124.6(7) . .
N1D C2D H2D 117.7 . .
C3D C2D H2D 117.7 . .
C2D C3D C4D 119.7(7) . .
C2D C3D H3D 120.2 . .
C4D C3D H3D 120.2 . .
C5D C4D C3D 116.0(6) . .
C5D C4D C7D 122.1(6) . .
C3D C4D C7D 121.9(6) . .
C4D C5D C6D 120.9(7) . .
C4D C5D H5D 119.6 . .
C6D C5D H5D 119.6 . .
N1D C6D C5D 122.9(7) . .
N1D C6D H6D 118.5 . .
C5D C6D H6D 118.5 . .
C8D C7D C12D 115.5(6) . .
C8D C7D C4D 122.4(6) . .
C12D C7D C4D 122.0(6) . .
C9D C8D C7D 120.6(7) . .
C9D C8D H8D 119.7 . .
C7D C8D H8D 119.7 . .
N10D C9D C8D 123.9(7) . .
N10D C9D H9D 118.0 . .
C8D C9D H9D 118.0 . .
C11D N10D C9D 115.4(6) . .
C11D N10D Mn1 122.3(5) . 2
C9D N10D Mn1 122.1(5) . 2
N10D C11D C12D 124.4(7) . .
N10D C11D H11D 117.8 . .
C12D C11D H11D 117.8 . .
C11D C12D C7D 120.0(7) . .
C11D C12D H12D 120.0 . .
C7D C12D H12D 120.0 . .
C6E N1E C2E 115.2(6) . .
C6E N1E Mn2 121.2(5) . .
C2E N1E Mn2 123.6(5) . .
N1E C2E C3E 124.8(8) . .
N1E C2E H2E 117.6 . .
C3E C2E H2E 117.6 . .
C4E C3E C2E 119.0(8) . .
C4E C3E H3E 120.5 . .
C2E C3E H3E 120.5 . .
C4E C5E C6E 120.9(7) . .
C4E C5E H5E 119.6 . .
C6E C5E H5E 119.6 . .
C5E C4E C3E 115.1(7) . .
C5E C4E C7E 123.3(6) . .
C3E C4E C7E 121.6(6) . .
N1E C6E C5E 124.7(7) . .
N1E C6E H6E 117.7 . .
C5E C6E H6E 117.7 . .
C8E C7E C12E 116.0(6) . .
C8E C7E C4E 121.4(6) . .
C12E C7E C4E 122.5(6) . .
C7E C8E C9E 118.9(7) . .
C7E C8E H8E 120.5 . .
C9E C8E H8E 120.5 . .
N10E C9E C8E 124.2(7) . .
N10E C9E H9E 117.9 . .
C8E C9E H9E 117.9 . .
C11E N10E C9E 115.8(6) . .
C11E N10E Mn1 117.5(5) . 7_565
C9E N10E Mn1 126.5(5) . 7_565
N10E C11E C12E 124.3(8) . .
N10E C11E H11E 117.8 . .
C12E C11E H11E 117.8 . .
C11E C12E C7E 120.7(7) . .
C11E C12E H12E 119.7 . .
C7E C12E H12E 119.7 . .
C2F O1F Mn3 115.4(4) . .
O1F C2F H2F1 109.5 . .
O1F C2F H2F2 109.5 . .
H2F1 C2F H2F2 109.5 . .
O1F C2F H2F3 109.5 . .
H2F1 C2F H2F3 109.5 . .
H2F2 C2F H2F3 109.5 . .
C2S O1S H1S 110.1 . .
O1S C2S H2S1 110.3 . .
O1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O1S C2S H2S3 108.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C2T C1T H1T1 109.5 . .
C2T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
C2T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
O3T C2T C1T 113.1(11) . .
O3T C2T H2T1 109.0 . .
C1T C2T H2T1 109.0 . .
O3T C2T H2T2 109.0 . .
C1T C2T H2T2 109.0 . .
H2T1 C2T H2T2 107.8 . .
C2T O3T C4T 119.5(9) . .
O3T C4T C5T 117.8(10) . .
O3T C4T H4T1 107.9 . .
C5T C4T H4T1 107.9 . .
O3T C4T H4T2 107.9 . .
C5T C4T H4T2 107.9 . .
H4T1 C4T H4T2 107.2 . .
C4T C5T H5T1 109.5 . .
C4T C5T H5T2 109.5 . .
H5T1 C5T H5T2 109.5 . .
C4T C5T H5T3 109.5 . .
H5T1 C5T H5T3 109.5 . .
H5T2 C5T H5T3 109.5 . .
O2U Cl1U O3U 118.3(7) . .
O2U Cl1U O1U 113.7(6) . .
O3U Cl1U O1U 114.3(6) . .
O2U Cl1U O4U 100.5(7) . .
O3U Cl1U O4U 102.2(6) . .
O1U Cl1U O4U 104.9(5) . .
C2R O1R H1R 108.4 . .
O1R C2R H2R1 111.9 . .
O1R C2R H2R2 109.3 . .
H2R1 C2R H2R2 109.5 . .
O1R C2R H2R3 107.1 . .
H2R1 C2R H2R3 109.5 . .
H2R2 C2R H2R3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1C 1.853(4) .
Mn1 O123 1.898(4) .
Mn1 O2B 1.909(4) .
Mn1 N22C 1.992(6) .
Mn1 N10D 2.352(5) 2
Mn1 N10E 2.377(6) 7_565
Mn2 O1B 1.859(5) .
Mn2 O123 1.870(4) .
Mn2 O2A 1.885(5) .
Mn2 N22B 1.995(6) .
Mn2 N1E 2.230(5) .
Mn3 O1A 1.863(5) .
Mn3 O123 1.884(4) .
Mn3 O2C 1.918(4) .
Mn3 N22A 2.003(6) .
Mn3 O1F 2.340(5) .
Mn3 N1D 2.361(5) .
O1A C1A 1.304(8) .
C1A C6A 1.393(10) .
C1A C2A 1.421(10) .
O2A N22A 1.401(7) .
C2A C3A 1.411(11) .
C2A C21A 1.477(10) .
C3A C4A 1.348(12) .
C3A H3A 0.9500 .
C4A C5A 1.392(12) .
C4A H4A 0.9500 .
C5A C6A 1.365(11) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C21A N22A 1.279(9) .
C21A C23A 1.502(10) .
C23A C24A 1.527(12) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
O1B C1B 1.316(8) .
C1B C2B 1.392(10) .
C1B C6B 1.422(10) .
O2B N22B 1.388(7) .
C2B C3B 1.403(10) .
C2B C21B 1.486(10) .
C3B C4B 1.372(11) .
C3B H3B 0.9500 .
C4B C5B 1.369(12) .
C4B H4B 0.9500 .
C5B C6B 1.369(11) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C21B N22B 1.299(9) .
C21B C23B 1.490(10) .
C23B C24B 1.543(11) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
O1C C1C 1.336(8) .
C1C C6C 1.385(10) .
C1C C2C 1.416(10) .
O2C N22C 1.376(7) .
C2C C3C 1.398(10) .
C2C C21C 1.471(10) .
C3C C4C 1.360(11) .
C3C H3C 0.9500 .
C4C C5C 1.373(11) .
C4C H4C 0.9500 .
C5C C6C 1.391(10) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C21C N22C 1.310(8) .
C21C C23C 1.491(9) .
C23C C24C 1.500(11) .
C23C H23E 0.9900 .
C23C H23F 0.9900 .
C24C H24G 0.9800 .
C24C H24H 0.9800 .
C24C H24I 0.9800 .
N1D C6D 1.323(9) .
N1D C2D 1.326(9) .
C2D C3D 1.371(10) .
C2D H2D 0.9500 .
C3D C4D 1.394(10) .
C3D H3D 0.9500 .
C4D C5D 1.351(10) .
C4D C7D 1.480(9) .
C5D C6D 1.403(10) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C8D 1.376(10) .
C7D C12D 1.381(10) .
C8D C9D 1.371(11) .
C8D H8D 0.9500 .
C9D N10D 1.332(9) .
C9D H9D 0.9500 .
N10D C11D 1.320(9) .
N10D Mn1 2.352(5) 2
C11D C12D 1.379(10) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
N1E C6E 1.296(9) .
N1E C2E 1.307(10) .
C2E C3E 1.384(12) .
C2E H2E 0.9500 .
C3E C4E 1.384(11) .
C3E H3E 0.9500 .
C5E C4E 1.359(10) .
C5E C6E 1.366(11) .
C5E H5E 0.9500 .
C4E C7E 1.491(9) .
C6E H6E 0.9500 .
C7E C8E 1.368(10) .
C7E C12E 1.381(10) .
C8E C9E 1.382(10) .
C8E H8E 0.9500 .
C9E N10E 1.324(9) .
C9E H9E 0.9500 .
N10E C11E 1.306(10) .
N10E Mn1 2.377(6) 7_565
C11E C12E 1.347(11) .
C11E H11E 0.9500 .
C12E H12E 0.9500 .
O1F C2F 1.481(9) .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
O1S C2S 1.378(14) .
O1S H1S 0.8400 .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C1T C2T 1.427(17) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T O3T 1.363(13) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
O3T C4T 1.392(13) .
C4T C5T 1.418(15) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C5T H5T1 0.9800 .
C5T H5T2 0.9800 .
C5T H5T3 0.9800 .
Cl1U O2U 1.362(12) .
Cl1U O3U 1.369(12) .
Cl1U O1U 1.399(8) .
Cl1U O4U 1.466(9) .
O1R C2R 1.25(2) .
O1R H1R 0.8400 .
C2R H2R1 0.9800 .
C2R H2R2 0.9800 .
C2R H2R3 0.9800 .
