#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205834.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_7205834
loop_
_publ_author_name
'Tian, Chong-Bin'
'He, Zhang-Zhen'
'Li, Zhi-Hua'
'Lin, Ping'
'Du, Shao-Wu'
_publ_section_title
;
 Two new ferrimagnetic MnII-carboxylate coordination polymers
 constructed from 5-tert-butyl isophthalic acid with (5/2, 15/2) and
 (5/2, 10/2) spin topologies
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              3080
_journal_paper_doi               10.1039/c0ce00864h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H60 Cl0 Mn4 N0 O20'
_chemical_formula_weight         1200.74
_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                 101.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6608(6)
_cell_length_b                   39.3981(19)
_cell_length_c                   24.4617(12)
_cell_measurement_reflns_used    13236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1022
_cell_volume                     11020.3(10)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40296
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8392
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.4500
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         12506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+46.9673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                11292
_reflns_number_total             12506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00864h.txt
_cod_data_source_block           MN1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        11020.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205834
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.209126(16) 0.2500 0.02520(16) Uani 1 2 d S . .
Mn2 Mn 0.80595(4) 0.119682(11) 0.380486(18) 0.02555(13) Uani 1 1 d . . .
Mn3 Mn 0.88221(5) 0.041689(12) 0.367143(19) 0.02932(14) Uani 1 1 d . . .
Mn4 Mn 1.0000 0.031295(17) 0.2500 0.03150(18) Uani 1 2 d S . .
Mn5 Mn 0.72126(5) 0.198828(12) 0.37166(2) 0.02932(14) Uani 1 1 d . . .
O1 O 0.8967(3) 0.26470(8) 0.61939(13) 0.0584(9) Uani 1 1 d . . .
O2 O 1.0272(3) 0.25014(6) 0.69456(10) 0.0391(6) Uani 1 1 d . . .
O3 O 0.8051(3) 0.19542(7) 0.45524(12) 0.0529(8) Uani 1 1 d . . .
O4 O 0.8939(3) 0.14618(8) 0.45039(11) 0.0439(7) Uani 1 1 d . . .
O5 O 1.0730(3) -0.03809(8) 0.54371(11) 0.0502(7) Uani 1 1 d . . .
O6 O 1.2097(3) -0.07624(7) 0.56804(11) 0.0446(7) Uani 1 1 d . . .
O7 O 0.9852(3) 0.00269(7) 0.34502(13) 0.0489(7) Uani 1 1 d . . .
O8 O 1.1120(3) -0.00935(7) 0.29322(10) 0.0422(6) Uani 1 1 d . . .
O9 O 0.7251(2) 0.08861(7) 0.31203(10) 0.0382(6) Uani 1 1 d . . .
O10 O 0.8122(2) 0.04608(6) 0.27750(10) 0.0332(5) Uani 1 1 d . . .
O11 O 0.4891(3) 0.17008(6) 0.18741(11) 0.0413(6) Uani 1 1 d . . .
O12 O 0.3602(2) 0.14776(6) 0.11880(10) 0.0319(5) Uani 1 1 d . . .
O13 O 1.0328(2) 0.09313(6) 0.13117(10) 0.0292(5) Uani 1 1 d . . .
O14 O 0.9403(2) 0.07162(6) 0.19403(11) 0.0366(6) Uani 1 1 d . . .
O15 O 0.6978(2) 0.20151(6) 0.27462(10) 0.0332(5) Uani 1 1 d . . .
O16 O 0.8164(2) 0.16264(6) 0.31899(10) 0.0353(5) Uani 1 1 d . . .
O17 O 0.8464(5) 0.24019(12) 0.3639(2) 0.0899(14) Uani 1 1 d . . .
H17 H 0.8725 0.2414 0.3304 0.108 Uiso 1 1 calc R . .
O18 O 0.7401(4) 0.00511(11) 0.36331(17) 0.0754(12) Uani 1 1 d . . .
H18 H 0.6992 0.0006 0.3275 0.090 Uiso 1 1 calc R . .
O19 O 0.2526(15) 0.2774(3) 0.2367(5) 0.356(12) Uani 1 1 d . . .
O20 O 0.7067(6) -0.02938(15) 0.2623(3) 0.117(2) Uani 1 1 d . . .
C1 C 0.9708(3) 0.24458(8) 0.64644(14) 0.0313(7) Uani 1 1 d . . .
C2 C 0.8740(3) 0.17244(9) 0.47573(13) 0.0319(7) Uani 1 1 d . . .
C3 C 1.1433(4) -0.05864(9) 0.53116(14) 0.0375(8) Uani 1 1 d . . .
C4 C 1.0704(3) -0.01423(8) 0.33633(13) 0.0313(7) Uani 1 1 d . . .
C5 C 0.7402(3) 0.07051(8) 0.27158(13) 0.0282(6) Uani 1 1 d . . .
C6 C 0.4553(3) 0.14625(8) 0.15482(13) 0.0282(6) Uani 1 1 d . . .
C7 C 0.9613(3) 0.09543(8) 0.16444(12) 0.0264(6) Uani 1 1 d . . .
C8 C 0.7685(3) 0.17714(8) 0.27402(13) 0.0280(6) Uani 1 1 d . . .
C9 C 0.9895(3) 0.21236(8) 0.61632(13) 0.0273(6) Uani 1 1 d . . .
C10 C 1.0668(3) 0.18746(9) 0.64151(14) 0.0332(7) Uani 1 1 d . . .
H10A H 1.1093 0.1910 0.6774 0.040 Uiso 1 1 calc R . .
C11 C 1.0816(4) 0.15717(10) 0.61380(15) 0.0386(8) Uani 1 1 d . . .
C12 C 1.0174(3) 0.15288(9) 0.56023(15) 0.0357(8) Uani 1 1 d . . .
H12A H 1.0259 0.1329 0.5412 0.043 Uiso 1 1 calc R . .
C13 C 0.9409(3) 0.17756(8) 0.53431(13) 0.0296(7) Uani 1 1 d . . .
C14 C 0.9270(3) 0.20734(8) 0.56248(13) 0.0293(6) Uani 1 1 d . . .
H14A H 0.8758 0.2240 0.5453 0.035 Uiso 1 1 calc R . .
C15 C 1.1661(5) 0.12979(12) 0.6431(2) 0.0571(13) Uani 1 1 d . . .
C16 C 1.1957(11) 0.1041(3) 0.6023(3) 0.179(7) Uani 1 1 d . . .
H16A H 1.2348 0.1153 0.5762 0.268 Uiso 1 1 calc R . .
H16B H 1.1251 0.0938 0.5826 0.268 Uiso 1 1 calc R . .
H16C H 1.2460 0.0870 0.6221 0.268 Uiso 1 1 calc R . .
C17 C 1.1032(8) 0.1117(2) 0.6859(4) 0.122(3) Uani 1 1 d . . .
H17A H 1.1531 0.0943 0.7051 0.183 Uiso 1 1 calc R . .
H17B H 1.0316 0.1017 0.6666 0.183 Uiso 1 1 calc R . .
H17C H 1.0864 0.1280 0.7124 0.183 Uiso 1 1 calc R . .
C18 C 1.2777(6) 0.1450(2) 0.6757(4) 0.103(3) Uani 1 1 d . . .
H18A H 1.3190 0.1562 0.6506 0.154 Uiso 1 1 calc R . .
H18B H 1.3258 0.1274 0.6952 0.154 Uiso 1 1 calc R . .
H18C H 1.2591 0.1612 0.7020 0.154 Uiso 1 1 calc R . .
C19 C 1.1581(3) -0.06196(8) 0.47152(13) 0.0319(7) Uani 1 1 d . . .
C20 C 1.2276(3) -0.08760(9) 0.45603(14) 0.0356(8) Uani 1 1 d . . .
H20A H 1.2625 -0.1032 0.4826 0.043 Uiso 1 1 calc R . .
C21 C 1.2459(3) -0.09034(8) 0.40170(15) 0.0337(7) Uani 1 1 d . . .
C22 C 1.1931(3) -0.06600(9) 0.36338(14) 0.0326(7) Uani 1 1 d . . .
H22A H 1.2048 -0.0670 0.3269 0.039 Uiso 1 1 calc R . .
C23 C 1.1235(3) -0.04040(8) 0.37834(13) 0.0281(6) Uani 1 1 d . . .
C24 C 1.1036(3) -0.03866(8) 0.43232(13) 0.0305(7) Uani 1 1 d . . .
H24A H 1.0544 -0.0221 0.4421 0.037 Uiso 1 1 calc R . .
C25 C 1.3191(4) -0.11874(11) 0.38317(19) 0.0478(10) Uani 1 1 d . . .
C26 C 1.4097(7) -0.10384(18) 0.3541(4) 0.100(3) Uani 1 1 d . . .
H26A H 1.3718 -0.0907 0.3227 0.150 Uiso 1 1 calc R . .
H26B H 1.4539 -0.1218 0.3416 0.150 Uiso 1 1 calc R . .
H26C H 1.4613 -0.0895 0.3796 0.150 Uiso 1 1 calc R . .
C27 C 1.2368(6) -0.14247(15) 0.3442(3) 0.0741(17) Uani 1 1 d . . .
H27A H 1.1970 -0.1299 0.3125 0.111 Uiso 1 1 calc R . .
H27B H 1.1805 -0.1519 0.3637 0.111 Uiso 1 1 calc R . .
H27C H 1.2813 -0.1604 0.3319 0.111 Uiso 1 1 calc R . .
C28 C 1.3824(6) -0.13986(14) 0.4330(3) 0.0730(17) Uani 1 1 d . . .
H28A H 1.4351 -0.1255 0.4580 0.110 Uiso 1 1 calc R . .
H28B H 1.4257 -0.1578 0.4199 0.110 Uiso 1 1 calc R . .
H28C H 1.3259 -0.1494 0.4524 0.110 Uiso 1 1 calc R . .
C29 C 0.6689(3) 0.07849(8) 0.21540(12) 0.0268(6) Uani 1 1 d . . .
C30 C 0.6766(3) 0.05923(8) 0.16823(14) 0.0313(7) Uani 1 1 d . . .
H30A H 0.7252 0.0403 0.1719 0.038 Uiso 1 1 calc R . .
C31 C 0.6127(3) 0.06797(9) 0.11572(14) 0.0336(7) Uani 1 1 d . . .
C32 C 0.5369(3) 0.09551(8) 0.11198(14) 0.0322(7) Uani 1 1 d . . .
H32A H 0.4897 0.1008 0.0778 0.039 Uiso 1 1 calc R . .
C33 C 0.5302(3) 0.11546(8) 0.15849(13) 0.0272(6) Uani 1 1 d . . .
C34 C 0.5982(3) 0.10718(8) 0.21002(13) 0.0277(6) Uani 1 1 d . . .
H34A H 0.5964 0.1208 0.2409 0.033 Uiso 1 1 calc R . .
C35 C 0.6344(4) 0.04838(11) 0.06416(16) 0.0474(10) Uani 1 1 d . . .
C36 C 0.6132(6) 0.01051(13) 0.0714(2) 0.0688(15) Uani 1 1 d . . .
H36A H 0.6268 -0.0016 0.0392 0.103 Uiso 1 1 calc R . .
H36B H 0.5339 0.0070 0.0756 0.103 Uiso 1 1 calc R . .
H36C H 0.6657 0.0023 0.1040 0.103 Uiso 1 1 calc R . .
C37 C 0.5551(6) 0.06052(17) 0.0111(2) 0.083(2) Uani 1 1 d . . .
H37A H 0.5683 0.0843 0.0059 0.124 Uiso 1 1 calc R . .
H37B H 0.4750 0.0570 0.0138 0.124 Uiso 1 1 calc R . .
H37C H 0.5719 0.0480 -0.0201 0.124 Uiso 1 1 calc R . .
C38 C 0.7616(5) 0.05281(17) 0.0594(2) 0.0705(15) Uani 1 1 d . . .
H38A H 0.7772 0.0764 0.0545 0.106 Uiso 1 1 calc R . .
H38B H 0.7764 0.0402 0.0280 0.106 Uiso 1 1 calc R . .
H38C H 0.8114 0.0447 0.0928 0.106 Uiso 1 1 calc R . .
C39 C 0.8958(3) 0.12792(8) 0.16718(13) 0.0283(6) Uani 1 1 d . . .
C40 C 0.8609(3) 0.14794(9) 0.11992(14) 0.0345(7) Uani 1 1 d . . .
H40A H 0.8849 0.1422 0.0870 0.041 Uiso 1 1 calc R . .
C41 C 0.7903(4) 0.17648(9) 0.12118(15) 0.0369(8) Uani 1 1 d . A .
C42 C 0.7605(3) 0.18544(9) 0.17181(15) 0.0342(7) Uani 1 1 d . . .
H42A H 0.7138 0.2044 0.1734 0.041 Uiso 1 1 calc R . .
C43 C 0.7997(3) 0.16645(8) 0.22028(13) 0.0284(6) Uani 1 1 d . . .
C44 C 0.8641(3) 0.13718(8) 0.21741(13) 0.0275(6) Uani 1 1 d . . .
H44A H 0.8863 0.1237 0.2489 0.033 Uiso 1 1 calc R . .
C45 C 0.7431(6) 0.19689(14) 0.06777(19) 0.0646(15) Uani 1 1 d . . .
C46 C 0.754(3) 0.2355(3) 0.0831(8) 0.122(10) Uani 0.63(4) 1 d P A 1
H46A H 0.6873 0.2424 0.0980 0.183 Uiso 0.63(4) 1 calc PR A 1
H46B H 0.7569 0.2485 0.0502 0.183 Uiso 0.63(4) 1 calc PR A 1
H46C H 0.8240 0.2392 0.1104 0.183 Uiso 0.63(4) 1 calc PR A 1
C46' C 0.711(5) 0.1736(9) 0.0205(11) 0.18(3) Uani 0.36(3) 1 d P A 2
H46D H 0.6403 0.1618 0.0235 0.277 Uiso 0.36(3) 1 calc PR A 2
H46E H 0.7727 0.1574 0.0208 0.277 Uiso 0.36(3) 1 calc PR A 2
H46F H 0.6987 0.1862 -0.0137 0.277 Uiso 0.36(3) 1 calc PR A 2
C47 C 0.6084(15) 0.1902(7) 0.0532(6) 0.131(10) Uani 0.64(3) 1 d P A 1
H47A H 0.5856 0.1771 0.0823 0.197 Uiso 0.64(3) 1 calc PR A 1
H47B H 0.5895 0.1780 0.0186 0.197 Uiso 0.64(3) 1 calc PR A 1
H47C H 0.5675 0.2115 0.0495 0.197 Uiso 0.64(3) 1 calc PR A 1
C47' C 0.864(2) 0.2131(13) 0.0532(18) 0.128(19) Uani 0.37(4) 1 d P A 2
H47D H 0.9286 0.2079 0.0827 0.192 Uiso 0.37(4) 1 calc PR A 2
H47E H 0.8557 0.2373 0.0494 0.192 Uiso 0.37(4) 1 calc PR A 2
H47F H 0.8774 0.2036 0.0189 0.192 Uiso 0.37(4) 1 calc PR A 2
C48 C 0.800(4) 0.1899(8) 0.0221(9) 0.15(2) Uani 0.58(4) 1 d P A 1
H48A H 0.7557 0.1731 -0.0017 0.232 Uiso 0.58(4) 1 calc PR A 1
H48B H 0.8772 0.1815 0.0360 0.232 Uiso 0.58(4) 1 calc PR A 1
H48C H 0.8040 0.2103 0.0012 0.232 Uiso 0.58(4) 1 calc PR A 1
C48' C 0.660(3) 0.2221(9) 0.0723(8) 0.099(14) Uani 0.42(4) 1 d P A 2
H48D H 0.5912 0.2116 0.0807 0.148 Uiso 0.42(4) 1 calc PR A 2
H48E H 0.6403 0.2342 0.0378 0.148 Uiso 0.42(4) 1 calc PR A 2
H48F H 0.6923 0.2375 0.1017 0.148 Uiso 0.42(4) 1 calc PR A 2
C49 C 0.8905(12) 0.2648(3) 0.4045(6) 0.181(6) Uani 1 1 d . . .
H49A H 0.9429 0.2797 0.3903 0.271 Uiso 1 1 calc R . .
H49B H 0.9317 0.2537 0.4375 0.271 Uiso 1 1 calc R . .
H49C H 0.8268 0.2777 0.4134 0.271 Uiso 1 1 calc R . .
C50 C 0.7041(15) -0.0108(4) 0.4010(6) 0.244(11) Uani 1 1 d . . .
H50A H 0.6388 -0.0248 0.3847 0.365 Uiso 1 1 calc R . .
H50B H 0.6801 0.0050 0.4265 0.365 Uiso 1 1 calc R . .
H50C H 0.7657 -0.0249 0.4207 0.365 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O11 Mn1 O11 88.98(15) . 2_655 ?
O11 Mn1 O2 168.05(11) . 7_656 ?
O11 Mn1 O2 94.57(10) 2_655 7_656 ?
O11 Mn1 O2 94.57(10) . 8_455 ?
O11 Mn1 O2 168.05(11) 2_655 8_455 ?
O2 Mn1 O2 84.28(15) 7_656 8_455 ?
O11 Mn1 O15 78.65(10) . 2_655 ?
O11 Mn1 O15 90.55(10) 2_655 2_655 ?
O2 Mn1 O15 89.89(10) 7_656 2_655 ?
O2 Mn1 O15 101.33(10) 8_455 2_655 ?
O11 Mn1 O15 90.55(10) . . ?
O11 Mn1 O15 78.65(10) 2_655 . ?
O2 Mn1 O15 101.33(10) 7_656 . ?
O2 Mn1 O15 89.89(10) 8_455 . ?
O15 Mn1 O15 164.93(13) 2_655 . ?
O4 Mn2 O9 174.77(11) . . ?
O4 Mn2 O6 90.17(12) . 5_756 ?
O9 Mn2 O6 85.87(11) . 5_756 ?
O4 Mn2 O13 92.78(10) . 2_755 ?
O9 Mn2 O13 83.35(10) . 2_755 ?
O6 Mn2 O13 82.62(11) 5_756 2_755 ?
O4 Mn2 O12 91.92(10) . 2_655 ?
O9 Mn2 O12 92.26(10) . 2_655 ?
O6 Mn2 O12 102.46(11) 5_756 2_655 ?
O13 Mn2 O12 173.07(9) 2_755 2_655 ?
O4 Mn2 O16 95.03(11) . . ?
O9 Mn2 O16 88.89(10) . . ?
O6 Mn2 O16 174.73(10) 5_756 . ?
O13 Mn2 O16 96.26(9) 2_755 . ?
O12 Mn2 O16 78.24(10) 2_655 . ?
O4 Mn2 Mn3 117.15(8) . . ?
O9 Mn2 Mn3 57.64(7) . . ?
O6 Mn2 Mn3 50.23(9) 5_756 . ?
O13 Mn2 Mn3 44.10(6) 2_755 . ?
O12 Mn2 Mn3 136.68(6) 2_655 . ?
O16 Mn2 Mn3 125.93(7) . . ?
O7 Mn3 O5 100.20(12) . 5_756 ?
O7 Mn3 O18 88.46(16) . . ?
O5 Mn3 O18 91.81(14) 5_756 . ?
O7 Mn3 O10 85.36(11) . . ?
O5 Mn3 O10 172.33(12) 5_756 . ?
O18 Mn3 O10 83.01(13) . . ?
O7 Mn3 O13 113.21(12) . 2_755 ?
O5 Mn3 O13 91.28(11) 5_756 2_755 ?
O18 Mn3 O13 157.16(15) . 2_755 ?
O10 Mn3 O13 91.36(9) . 2_755 ?
O7 Mn3 O6 155.63(10) . 5_756 ?
O5 Mn3 O6 55.78(10) 5_756 5_756 ?
O18 Mn3 O6 88.30(14) . 5_756 ?
O10 Mn3 O6 118.17(9) . 5_756 ?
O13 Mn3 O6 74.86(9) 2_755 5_756 ?
O7 Mn3 Mn2 155.52(10) . . ?
O5 Mn3 Mn2 88.70(8) 5_756 . ?
O18 Mn3 Mn2 114.21(13) . . ?
O10 Mn3 Mn2 88.29(7) . . ?
O13 Mn3 Mn2 43.26(6) 2_755 . ?
O6 Mn3 Mn2 41.74(6) 5_756 . ?
O14 Mn4 O14 83.13(15) 2_755 . ?
O14 Mn4 O8 98.40(10) 2_755 . ?
O14 Mn4 O8 160.46(10) . . ?
O14 Mn4 O8 160.46(10) 2_755 2_755 ?
O14 Mn4 O8 98.40(11) . 2_755 ?
O8 Mn4 O8 86.67(16) . 2_755 ?
O14 Mn4 O10 81.07(9) 2_755 . ?
O14 Mn4 O10 78.71(9) . . ?
O8 Mn4 O10 120.81(9) . . ?
O8 Mn4 O10 80.15(10) 2_755 . ?
O14 Mn4 O10 78.71(9) 2_755 2_755 ?
O14 Mn4 O10 81.07(9) . 2_755 ?
O8 Mn4 O10 80.15(10) . 2_755 ?
O8 Mn4 O10 120.81(9) 2_755 2_755 ?
O10 Mn4 O10 152.87(11) . 2_755 ?
O1 Mn5 O3 97.87(12) 7_656 . ?
O1 Mn5 O17 87.72(19) 7_656 . ?
O3 Mn5 O17 86.66(16) . . ?
O1 Mn5 O12 108.20(13) 7_656 2_655 ?
O3 Mn5 O12 88.12(11) . 2_655 ?
O17 Mn5 O12 163.79(16) . 2_655 ?
O1 Mn5 O15 97.49(11) 7_656 . ?
O3 Mn5 O15 159.25(13) . . ?
O17 Mn5 O15 80.09(14) . . ?
O12 Mn5 O15 100.22(9) 2_655 . ?
O1 Mn5 O16 153.40(11) 7_656 . ?
O3 Mn5 O16 108.53(11) . . ?
O17 Mn5 O16 90.55(16) . . ?
O12 Mn5 O16 76.60(9) 2_655 . ?
O15 Mn5 O16 56.14(8) . . ?
C1 O1 Mn5 142.9(3) . 7_656 ?
C1 O2 Mn1 127.2(2) . 7_656 ?
C2 O3 Mn5 125.5(2) . . ?
C2 O4 Mn2 135.1(2) . . ?
C3 O5 Mn3 99.7(2) . 5_756 ?
C3 O6 Mn2 137.5(3) . 5_756 ?
C3 O6 Mn3 82.8(2) . 5_756 ?
Mn2 O6 Mn3 88.03(10) 5_756 5_756 ?
C4 O7 Mn3 162.8(3) . . ?
C4 O8 Mn4 102.9(2) . . ?
C5 O9 Mn2 146.2(2) . . ?
C5 O10 Mn3 106.4(2) . . ?
C5 O10 Mn4 138.3(2) . . ?
Mn3 O10 Mn4 94.42(9) . . ?
C6 O11 Mn1 163.8(3) . . ?
C6 O12 Mn2 127.6(2) . 2_655 ?
C6 O12 Mn5 107.3(2) . 2_655 ?
Mn2 O12 Mn5 93.30(9) 2_655 2_655 ?
C7 O13 Mn2 136.4(2) . 2_755 ?
C7 O13 Mn3 113.08(19) . 2_755 ?
Mn2 O13 Mn3 92.64(9) 2_755 2_755 ?
C7 O14 Mn4 150.1(2) . . ?
C8 O15 Mn1 136.2(2) . . ?
C8 O15 Mn5 91.74(19) . . ?
Mn1 O15 Mn5 100.65(10) . . ?
C8 O16 Mn2 146.5(2) . . ?
C8 O16 Mn5 91.6(2) . . ?
Mn2 O16 Mn5 89.81(9) . . ?
C49 O17 Mn5 126.7(7) . . ?
C49 O17 H17 116.6 . . ?
Mn5 O17 H17 116.6 . . ?
C50 O18 Mn3 131.3(7) . . ?
C50 O18 H18 114.4 . . ?
Mn3 O18 H18 114.4 . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C9 120.6(3) . . ?
O1 C1 C9 115.1(3) . . ?
O3 C2 O4 124.6(3) . . ?
O3 C2 C13 117.2(3) . . ?
O4 C2 C13 118.1(3) . . ?
O5 C3 O6 121.5(3) . . ?
O5 C3 C19 120.3(3) . . ?
O6 C3 C19 118.0(4) . . ?
O7 C4 O8 120.7(3) . . ?
O7 C4 C23 119.1(3) . . ?
O8 C4 C23 120.2(3) . . ?
O9 C5 O10 122.1(3) . . ?
O9 C5 C29 117.7(3) . . ?
O10 C5 C29 120.1(3) . . ?
O11 C6 O12 122.0(3) . . ?
O11 C6 C33 117.9(3) . . ?
O12 C6 C33 120.0(3) . . ?
O14 C7 O13 123.1(3) . . ?
O14 C7 C39 117.4(3) . . ?
O13 C7 C39 119.4(3) . . ?
O16 C8 O15 120.5(3) . . ?
O16 C8 C43 119.7(3) . . ?
O15 C8 C43 119.7(3) . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 C1 119.0(3) . . ?
C10 C9 C1 121.4(3) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C15 122.1(3) . . ?
C10 C11 C15 120.1(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 C2 120.6(3) . . ?
C14 C13 C2 119.9(3) . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14A 120.0 . . ?
C9 C14 H14A 120.0 . . ?
C16 C15 C18 109.3(7) . . ?
C16 C15 C11 111.8(4) . . ?
C18 C15 C11 111.9(4) . . ?
C16 C15 C17 109.7(8) . . ?
C18 C15 C17 107.2(6) . . ?
C11 C15 C17 106.8(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.2(3) . . ?
C24 C19 C3 119.2(3) . . ?
C20 C19 C3 120.6(3) . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C25 122.6(3) . . ?
C22 C21 C25 120.1(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 C4 119.6(3) . . ?
C22 C23 C4 120.2(3) . . ?
C23 C24 C19 119.0(3) . . ?
C23 C24 H24A 120.5 . . ?
C19 C24 H24A 120.5 . . ?
C26 C25 C21 109.8(4) . . ?
C26 C25 C27 110.9(5) . . ?
C21 C25 C27 108.2(4) . . ?
C26 C25 C28 108.3(5) . . ?
C21 C25 C28 111.7(4) . . ?
C27 C25 C28 108.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.7(3) . . ?
C34 C29 C5 118.1(3) . . ?
C30 C29 C5 122.1(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C35 122.7(3) . . ?
C30 C31 C35 119.1(3) . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32A 119.3 . . ?
C33 C32 H32A 119.3 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 C6 118.0(3) . . ?
C32 C33 C6 122.4(3) . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 H34A 120.0 . . ?
C29 C34 H34A 120.0 . . ?
C37 C35 C38 109.8(5) . . ?
C37 C35 C36 108.8(4) . . ?
C38 C35 C36 107.7(4) . . ?
C37 C35 C31 111.9(3) . . ?
C38 C35 C31 108.9(3) . . ?
C36 C35 C31 109.7(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 119.8(3) . . ?
C40 C39 C7 121.0(3) . . ?
C44 C39 C7 119.1(3) . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 118.2(3) . . ?
C42 C41 C45 120.7(3) . . ?
C40 C41 C45 121.0(3) . . ?
C41 C42 C43 121.3(3) . . ?
C41 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 C8 120.5(3) . . ?
C42 C43 C8 120.0(3) . . ?
C43 C44 C39 120.0(3) . . ?
C43 C44 H44A 120.0 . . ?
C39 C44 H44A 120.0 . . ?
C48' C45 C48 128.9(11) . . ?
C48' C45 C46' 115(2) . . ?
C48 C45 C46' 49(3) . . ?
C48' C45 C41 116.0(8) . . ?
C48 C45 C41 114.8(8) . . ?
C46' C45 C41 109.6(12) . . ?
C48' C45 C46 47.1(15) . . ?
C48 C45 C46 110.3(16) . . ?
C46' C45 C46 142.5(14) . . ?
C41 C45 C46 107.8(8) . . ?
C48' C45 C47 57(2) . . ?
C48 C45 C47 113(2) . . ?
C46' C45 C47 68(2) . . ?
C41 C45 C47 106.3(6) . . ?
C46 C45 C47 104.3(18) . . ?
C48' C45 C47' 112.0(18) . . ?
C48 C45 C47' 50.4(16) . . ?
C46' C45 C47' 100(3) . . ?
C41 C45 C47' 102.0(9) . . ?
C46 C45 C47' 69.1(16) . . ?
C47 C45 C47' 151.5(10) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46' H46D 109.4 . . ?
C45 C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45 C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47' H47D 109.5 . . ?
C45 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C45 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48' H48D 109.4 . . ?
C45 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
O17 C49 H49A 109.5 . . ?
O17 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O17 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O18 C50 H50A 109.5 . . ?
O18 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O18 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 2.157(2) . ?
Mn1 O11 2.157(2) 2_655 ?
Mn1 O2 2.164(2) 7_656 ?
Mn1 O2 2.164(2) 8_455 ?
Mn1 O15 2.286(3) 2_655 ?
Mn1 O15 2.286(3) . ?
Mn2 O4 2.093(2) . ?
Mn2 O9 2.139(2) . ?
Mn2 O6 2.154(3) 5_756 ?
Mn2 O13 2.218(2) 2_755 ?
Mn2 O12 2.234(2) 2_655 ?
Mn2 O16 2.283(2) . ?
Mn2 Mn3 3.2331(7) . ?
Mn3 O7 2.086(3) . ?
Mn3 O5 2.145(3) 5_756 ?
Mn3 O18 2.184(4) . ?
Mn3 O10 2.192(2) . ?
Mn3 O13 2.252(2) 2_755 ?
Mn3 O6 2.487(3) 5_756 ?
Mn4 O14 2.124(2) 2_755 ?
Mn4 O14 2.124(2) . ?
Mn4 O8 2.201(3) . ?
Mn4 O8 2.201(3) 2_755 ?
Mn4 O10 2.483(3) . ?
Mn4 O10 2.483(3) 2_755 ?
Mn5 O1 2.030(3) 7_656 ?
Mn5 O3 2.091(3) . ?
Mn5 O17 2.220(4) . ?
Mn5 O12 2.256(2) 2_655 ?
Mn5 O15 2.338(2) . ?
Mn5 O16 2.342(3) . ?
O1 C1 1.260(4) . ?
O1 Mn5 2.030(3) 7_656 ?
O2 C1 1.250(4) . ?
O2 Mn1 2.164(2) 7_656 ?
O3 C2 1.248(5) . ?
O4 C2 1.251(4) . ?
O5 C3 1.233(5) . ?
O5 Mn3 2.145(3) 5_756 ?
O6 C3 1.273(5) . ?
O6 Mn2 2.154(3) 5_756 ?
O6 Mn3 2.487(3) 5_756 ?
O7 C4 1.249(5) . ?
O8 C4 1.259(4) . ?
O9 C5 1.260(4) . ?
O10 C5 1.267(4) . ?
O11 C6 1.245(4) . ?
O12 C6 1.276(4) . ?
O12 Mn2 2.234(2) 2_655 ?
O12 Mn5 2.256(2) 2_655 ?
O13 C7 1.278(4) . ?
O13 Mn2 2.218(2) 2_755 ?
O13 Mn3 2.252(2) 2_755 ?
O14 C7 1.238(4) . ?
O15 C8 1.268(4) . ?
O16 C8 1.268(4) . ?
O17 C49 1.411(12) . ?
O17 H17 0.9300 . ?
O18 C50 1.254(12) . ?
O18 H18 0.9300 . ?
C1 C9 1.505(4) . ?
C2 C13 1.505(4) . ?
C3 C19 1.508(5) . ?
C4 C23 1.501(4) . ?
C5 C29 1.493(4) . ?
C6 C33 1.487(4) . ?
C7 C39 1.499(4) . ?
C8 C43 1.492(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.392(5) . ?
C10 C11 1.400(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(5) . ?
C11 C15 1.540(5) . ?
C12 C13 1.386(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.506(8) . ?
C15 C18 1.511(8) . ?
C15 C17 1.564(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.388(4) . ?
C19 C20 1.393(5) . ?
C20 C21 1.391(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.397(5) . ?
C21 C25 1.529(5) . ?
C22 C23 1.387(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.503(8) . ?
C25 C27 1.532(7) . ?
C25 C28 1.540(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.390(4) . ?
C29 C30 1.399(4) . ?
C30 C31 1.396(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.391(5) . ?
C31 C35 1.541(5) . ?
C32 C33 1.398(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.390(4) . ?
C34 H34A 0.9300 . ?
C35 C37 1.516(6) . ?
C35 C38 1.520(8) . ?
C35 C36 1.528(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.393(4) . ?
C39 C44 1.399(5) . ?
C40 C41 1.397(5) . ?
C40 H40A 0.9300 . ?
C41 C42 1.396(5) . ?
C41 C45 1.541(5) . ?
C42 C43 1.401(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.386(5) . ?
C44 H44A 0.9300 . ?
C45 C48' 1.405(18) . ?
C45 C48 1.432(15) . ?
C45 C46' 1.47(3) . ?
C45 C46 1.564(17) . ?
C45 C47 1.56(2) . ?
C45 C47' 1.65(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47' H47D 0.9600 . ?
C47' H47E 0.9600 . ?
C47' H47F 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
