#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003654
loop_
_publ_author_name
'Halcrow, M. A.'
'Streib, W. E.'
'Folting, K.'
'Christou, G.'
_publ_section_title
;[Mn₆O₂{O₂C-3,5-(NO₂)₂-C₆H₃}₁₀(C₅H₅N)₂{(CH₃)₂CO}₂].2(CH₃)₂CO.2(C₂H₅)₂O
 and [Mn₆O₂(O₂CC₆H₅)₁₀(NCCH₃)₄]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1267
_journal_paper_doi               10.1107/S0108270194013764
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;Mn(O₂CCH₃)₂.4H₂O + C₅H₅N + 3,5-(NO₂)₂-C₆H₃CO₂H
+ ⁿBu₄MnO₄ in C₂H₅OH; crystals from acetone/ether
;
_chemical_formula_moiety
'[Mn6 O2 (C7 H3 N2 O6 )10 (C5 H5 N)2 (C3 H6 O)2 ],2C3 H6 O, 2C4 H10 O'
_chemical_formula_sum            'C100 H84 Mn6 N22 O68'
_chemical_formula_weight         3011.50
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.16(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.512(4)
_cell_length_b                   23.861(4)
_cell_length_c                   22.417(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    120
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      9
_cell_volume                     12246(4)
_diffrn_measurement_device       'Picker four-circle'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10025
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       'irregular, approximately equidimensional'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.0
_refine_diff_density_min         -0.5
_refine_ls_extinction_coef       6.2E-10
_refine_ls_extinction_method     'secondary, isotropic'
_refine_ls_goodness_of_fit_obs   1.415
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     889
_refine_ls_number_reflns         6200
_refine_ls_R_factor_obs          0.0685
_refine_ls_shift/esd_max         0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4Fₒ²/σ²(Fₒ²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0666
_reflns_number_observed          6200
_reflns_number_total             8032
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            fg1000.cif
_cod_data_source_block           fg1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12246(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003654
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) 1.03390(4) .22125(4) .30982(4) 1.91(3)
Mn(2) 1.09508(5) .14326(4) .22604(5) 2.28(3)
Mn(3) 1.07740(4) .30021(4) .19703(4) 2.06(3)
O(4) 1.0457(2) .2212(2) .2291(2) 2.0(1)
O(5) 1.0496(2) .1302(2) .3065(2) 2.1(2)
C(6) 1.0251(3) .0958(3) .3355(3) 2.5(3)
O(7) 1.0283(2) .0949(2) .1659(2) 3.0(2)
C(8) 1.0645(3) .0548(3) .3760(3) 2.6(3)
C(9) 1.0416(3) .0152(3) .4094(3) 3.1(3)
C(10) 1.0795(4) -.0208(3) .4480(3) 3.3(3)
C(11) 1.1388(4) -.0190(3) .4553(3) 3.3(3)
C(12) 1.1599(3) .0210(3) .4217(3) 2.8(3)
C(13) 1.1250(3) .0576(3) .3827(3) 2.7(3)
N(14) 1.0547(3) -.0622(3) .4844(3) 4.4(3)
O(15) 1.0025(3) -.0597(2) .4822(3) 5.0(3)
O(16) 1.0877(3) -.0965(3) .5138(3) 6.0(3)
N(17) 1.2238(3) .0257(3) .4287(3) 3.7(3)
O(18) 1.2548(2) -.0002(2) .4711(3) 4.5(2)
O(19) 1.2421(2) .0563(2) .3935(3) 4.3(2)
O(20) 1.1164(2) .2343(2) .3480(2) 2.3(2)
C(21) 1.1618(3) .2098(3) .3396(3) 2.0(2)
O(22) 1.1635(2) .1712(2) .3026(2) 2.7(2)
C(23) 1.2179(3) .2292(3) .3796(3) 2.4(3)
C(24) 1.2209(3) .2801(3) .4094(3) 2.8(3)
C(25) 1.2725(3) .2952(3) .4496(3) 3.0(3)
C(26) 1.3197(3) .2614(4) .4623(4) 3.8(3)
C(27) 1.3166(3) .2107(3) .4313(3) 3.3(3)
C(28) 1.2664(3) .1944(3) .3905(3) 3.1(3)
N(29) 1.2753(3) .3494(3) .4816(3) 4.2(3)
O(30) 1.2342(3) .3807(3) .4681(3) 6.3(3)
O(31) 1.3186(3) .3583(3) .5228(3) 5.4(3)
N(32) 1.3672(3) .1737(3) .4425(3) 4.3(3)
O(33) 1.4105(3) .1880(3) .4807(4) 6.6(3)
O(34) 1.3642(3) .1301(3) .4149(3) 6.7(3)
O(35) 1.0210(2) .2106(2) .3928(2) 2.5(1)
C(36) .9865(3) .2355(3) .4202(3) 2.5(2)
O(37) 1.0526(2) .2692(2) .1025(2) 2.4(1)
C(38) .9960(3) .2221(3) .4875(3) 2.6(2)
C(39) .9685(3) .2539(3) .5243(3) 3.1(2)
C(40) .9791(4) .2416(4) .5864(3) 3.9(3)
C(41) 1.0151(4) .1980(4) .6118(4) 5.3(3)
C(42) 1.0416(4) .1679(4) .5736(4) 4.3(3)
C(43) 1.0339(3) .1803(3) .5126(3) 3.3(3)
N(44) .9521(4) .2756(3) .6266(3) 5.2(3)
O(45) .9186(3) .3134(3) .6036(3) 5.4(2)
O(46) .9644(4) .2649(4) .6813(3) 9.9(4)
N(47) 1.0805(4) .1212(4) .5990(4) 6.2(3)
O(48) 1.0709(4) .0963(3) .6452(3) 7.8(3)
O(49) 1.1198(3) .1078(3) .5743(3) 6.4(3)
O(50) 1.1458(2) .1762(2) .1668(2) 2.8(2)
C(51) 1.1710(3) .2234(3) .1722(3) 2.8(2)
O(52) 1.1601(2) .2646(2) .2024(2) 2.6(2)
C(53) 1.2178(3) .2327(3) .1371(3) 2.8(2)
C(54) 1.2514(3) .2811(3) .1458(4) 3.4(3)
C(55) 1.2945(3) .2882(3) .1139(4) 3.5(3)
C(56) 1.3057(3) .2502(3) .0722(4) 3.6(3)
C(57) 1.2706(3) .2027(3) .0636(3) 3.4(3)
C(58) 1.2269(3) .1924(3) .0950(3) 3.2(3)
N(59) 1.3299(3) .3407(3) .1237(4) 5.1(3)
O(60) 1.3138(3) .3781(3) .1527(3) 5.9(3)
O(61) 1.3722(3) .3432(3) .0995(3) 5.9(3)
N(62) 1.2772(3) .1642(3) .0147(3) 3.5(2)
O(63) 1.3174(2) .1736(2) -.0107(3) 4.3(2)
O(64) 1.2422(3) .1271(2) .0002(3) 4.3(2)
O(65) .9797(2) .3129(2) .1799(2) 2.1(1)
C(66) .9387(3) .3469(3) .1800(3) 2.0(2)
O(67) 1.0935(2) .3462(2) .2827(2) 2.6(1)
C(68) .9278(3) .3924(3) .1318(3) 2.3(2)
C(69) .9584(3) .3908(3) .0856(3) 2.4(2)
C(70) .9476(3) .4336(3) .0424(3) 2.9(2)
C(71) .9106(3) .4770(3) .0438(3) 3.2(2)
C(72) .8815(3) .4772(3) .0907(4) 3.2(2)
C(73) .8889(3) .4352(3) .1343(3) 2.9(2)
N(74) .9797(3) .4314(3) -.0075(3) 3.3(2)
O(75) 1.0193(2) .3971(2) -.0032(2) 4.3(2)
O(76) .9649(2) .4648(2) -.0503(2) 4.1(2)
N(77) .8432(3) .5244(3) .0955(3) 4.7(3)
O(78) .8466(3) .5665(2) .0665(3) 5.2(2)
O(79) .8087(3) .5186(3) .1295(3) 7.2(3)
N(80) 1.1007(2) .3817(2) .1598(2) 2.3(2)
C(81) 1.0907(3) .4316(3) .1830(3) 3.2(2)
C(82) 1.1126(4) .4808(3) .1669(4) 3.7(2)
C(83) 1.1462(4) .4801(3) .1239(4) 3.9(3)
C(84) 1.1566(3) .4294(3) .0994(4) 3.4(2)
C(85) 1.1321(3) .3822(3) .1182(3) 3.1(2)
O(86) 1.1417(2) .0631(2) .2411(2) 3.8(2)
C(87) 1.1643(4) .0302(4) .2103(4) 4.8(3)
C(88) 1.1566(5) .0363(4) .1426(5) 5.7(3)
C(89) 1.2008(5) -.0196(4) .2390(5) 6.5(4)
O(90) 1.0000 .5021(5) .2500 6.0(5)
C(91) 1.0000 .5513(6) .2500 3.2(5)
C(92) .9859(7) .5806(7) .1927(7) 6.8(5)
C(93) .7052(6) .1108(6) .2502(6) 5.0(4)
C(94) .6615(6) .1543(6) .2506(6) 5.2(5)
O(95) .6775(3) .2025(4) .2254(4) 4.8(3)
C(96) .6422(6) .2475(7) .2262(6) 6.1(5)
C(97) .6653(7) .2993(7) .2027(5) 6.4(5)
C(98) 1.0000 .0436(15) -.2500 6.9(7)
C(99) 1.0522(10) .0653(10) -.2215(11) 6.8(5)
C(100) 1.0260(11) .1005(13) -.2337(13) 8.3(7)
C(101) 1.0397(11) .1431(12) -.2341(12) 8.1(6)
H(1) .999 .013 .406 4.1
H(2) 1.165 -.044 .483 4.2
H(3) 1.143 .085 .360 3.8
H(4) 1.187 .305 .403 3.8
H(5) 1.355 .272 .492 4.7
H(6) 1.265 .159 .370 4.1
H(7) .942 .285 .507 4.1
H(8) 1.022 .188 .655 5.8
H(9) 1.055 .159 .487 4.0
H(10) 1.245 .310 .174 4.3
H(11) 1.336 .256 .050 4.4
H(12) 1.203 .159 .087 4.1
H(13) .986 .362 .084 3.5
H(14) .904 .506 .013 4.2
H(15) .867 .436 .166 3.8
H(16) 1.067 .432 .213 4.1
H(17) 1.105 .516 .185 4.7
H(18) 1.163 .514 .112 4.8
H(19) 1.180 .427 .069 4.3
H(20) 1.138 .347 .100 3.8
H(21) 1.133 .069 .128 6.3
H(22) 1.193 .041 .131 6.3
H(23) 1.137 .004 .121 6.3
H(24) 1.183 -.054 .222 7.0
H(25) 1.239 -.018 .232 7.0
H(26) 1.204 -.021 .282 7.0
H(27) 1.018 .604 .187 7.1
H(28) .977 .555 .158 7.1
H(29) .952 .604 .189 7.1
H(30) .693 .077 .267 5.8
H(31) .707 .104 .209 5.8
H(32) .741 .123 .274 5.8
H(33) .624 .142 .227 6.5
H(34) .658 .161 .292 6.5
H(35) .603 .241 .201 6.9
H(36) .637 .256 .267 6.9
H(37) .704 .307 .228 6.5
H(38) .670 .293 .162 6.5
H(39) .642 .331 .203 6.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(4) Mn(1) O(4) . 4_755 84.43(19) yes
O(4) Mn(1) O(5) 4_755 . 98.10(17) yes
O(4) Mn(1) O(5) . . 84.62(17) yes
O(4) Mn(1) O(20) 4_755 . 170.75(19) yes
O(4) Mn(1) O(20) . . 94.12(19) yes
O(4) Mn(1) O(35) 4_755 . 95.04(19) yes
O(4) Mn(1) O(35) . . 172.54(19) yes
O(4) Mn(1) O(65) 4_755 4_755 84.11(17) yes
O(4) Mn(1) O(65) . 4_755 98.90(17) yes
O(5) Mn(1) O(20) . . 90.84(17) yes
O(5) Mn(1) O(35) . . 88.10(17) yes
O(5) Mn(1) O(65) . 4_755 176.04(16) yes
O(20) Mn(1) O(35) . . 87.58(19) yes
O(20) Mn(1) O(65) . 4_755 87.11(17) yes
O(35) Mn(1) O(65) . 4_755 88.43(17) yes
O(4) Mn(2) O(5) . . 75.51(15) yes
O(4) Mn(2) O(7) . . 99.08(17) yes
O(4) Mn(2) O(22) . . 90.97(17) yes
O(4) Mn(2) O(50) . . 94.68(17) yes
O(4) Mn(2) O(86) . . 168.78(18) yes
O(5) Mn(2) O(7) . . 90.91(17) yes
O(5) Mn(2) O(22) . . 79.41(17) yes
O(5) Mn(2) O(50) . . 163.54(17) yes
O(5) Mn(2) O(86) . . 93.74(18) yes
O(7) Mn(2) O(22) . . 163.91(19) yes
O(7) Mn(2) O(50) . . 103.84(18) yes
O(7) Mn(2) O(86) . . 84.06(19) yes
O(22) Mn(2) O(50) . . 87.71(18) yes
O(22) Mn(2) O(86) . . 83.79(19) yes
O(50) Mn(2) O(86) . . 95.0(2) yes
O(4) Mn(3) O(37) . . 89.50(16) yes
O(4) Mn(3) O(52) . . 90.78(17) yes
O(4) Mn(3) O(65) . . 76.37(16) yes
O(4) Mn(3) O(67) . . 98.48(16) yes
O(4) Mn(3) N(80) . . 174.53(19) yes
O(37) Mn(3) O(52) . . 87.60(17) yes
O(37) Mn(3) O(65) . . 81.06(16) yes
O(37) Mn(3) O(67) . . 168.53(18) yes
O(37) Mn(3) N(80) . . 88.10(18) yes
O(52) Mn(3) O(65) . . 162.84(17) yes
O(52) Mn(3) O(67) . . 100.46(18) yes
O(52) Mn(3) N(80) . . 94.03(19) yes
O(65) Mn(3) O(67) . . 92.76(17) yes
O(65) Mn(3) N(80) . . 98.40(18) yes
O(67) Mn(3) N(80) . . 83.23(18) yes
Mn(1) O(4) Mn(1) . 4_755 95.57(19) yes
Mn(1) O(4) Mn(2) 4_755 . 117.6(2) yes
Mn(1) O(4) Mn(2) . . 102.88(19) yes
Mn(1) O(4) Mn(3) 4_755 . 102.94(19) yes
Mn(1) O(4) Mn(3) . . 116.4(2) yes
Mn(2) O(4) Mn(3) . . 119.43(19) yes
Mn(1) O(5) Mn(2) . . 90.19(16) yes
Mn(1) O(5) C(6) . . 121.5(4) yes
Mn(2) O(5) C(6) . . 146.3(4) yes
Mn(2) O(7) C(6) . 4_755 126.2(4) yes
Mn(1) O(20) C(21) . . 130.2(4) yes
Mn(2) O(22) C(21) . . 128.5(4) yes
Mn(1) O(35) C(36) . . 130.4(4) yes
Mn(3) O(37) C(36) . 4_755 128.6(4) yes
Mn(2) O(50) C(51) . . 126.0(4) yes
Mn(3) O(52) C(51) . . 126.0(5) yes
Mn(1) O(65) Mn(3) 4_755 . 90.82(16) yes
Mn(1) O(65) C(66) 4_755 . 120.2(4) yes
Mn(3) O(65) C(66) . . 146.5(4) yes
Mn(3) O(67) C(66) . 4_755 126.1(4) yes
Mn(2) O(86) C(87) . . 136.7(6) yes
Mn(3) N(80) C(81) . . 123.2(4) yes
Mn(3) N(80) C(85) . . 119.9(5) yes
C(94) O(95) C(96) . . 115.4(11) no
O(15) N(14) O(16) . . 124.7(7) no
O(15) N(14) C(10) . . 117.6(7) no
O(16) N(14) C(10) . . 117.8(7) no
O(18) N(17) O(19) . . 124.6(7) no
O(18) N(17) C(12) . . 117.0(7) no
O(19) N(17) C(12) . . 118.3(6) no
O(30) N(29) O(31) . . 124.3(7) no
O(30) N(29) C(25) . . 118.5(7) no
O(31) N(29) C(25) . . 117.1(7) no
O(33) N(32) O(34) . . 123.0(7) no
O(33) N(32) C(27) . . 117.9(7) no
O(34) N(32) C(27) . . 119.1(7) no
O(45) N(44) O(46) . . 123.7(8) no
O(45) N(44) C(40) . . 118.4(7) no
O(46) N(44) C(40) . . 117.9(8) no
O(48) N(47) O(49) . . 123.0(8) no
O(48) N(47) C(42) . . 117.6(8) no
O(49) N(47) C(42) . . 119.3(7) no
O(60) N(59) O(61) . . 125.2(8) no
O(60) N(59) C(55) . . 117.8(7) no
O(61) N(59) C(55) . . 116.9(7) no
O(63) N(62) O(64) . . 124.0(7) no
O(63) N(62) C(57) . . 117.1(7) no
O(64) N(62) C(57) . . 118.8(6) no
O(75) N(74) O(76) . . 124.4(6) no
O(75) N(74) C(70) . . 118.1(6) no
O(76) N(74) C(70) . . 117.5(6) no
O(78) N(77) O(79) . . 123.7(7) no
O(78) N(77) C(72) . . 119.0(7) no
O(79) N(77) C(72) . . 117.4(7) no
C(81) N(80) C(85) . . 116.3(6) no
O(5) C(6) O(7) . 4_755 124.9(6) no
O(5) C(6) C(8) . . 116.3(6) no
O(7) C(6) C(8) 4_755 . 118.8(6) no
C(6) C(8) C(9) . . 120.5(7) no
C(6) C(8) C(13) . . 120.5(6) no
C(9) C(8) C(13) . . 119.0(7) no
C(8) C(9) C(10) . . 118.9(7) no
N(14) C(10) C(9) . . 118.5(7) no
N(14) C(10) C(11) . . 118.3(7) no
C(9) C(10) C(11) . . 123.1(7) no
C(10) C(11) C(12) . . 116.2(7) no
N(17) C(12) C(11) . . 118.6(6) no
N(17) C(12) C(13) . . 117.8(6) no
C(11) C(12) C(13) . . 123.6(7) no
C(8) C(13) C(12) . . 119.1(7) no
O(20) C(21) O(22) . . 126.4(6) no
O(20) C(21) C(23) . . 115.4(6) no
O(22) C(21) C(23) . . 118.2(6) no
C(21) C(23) C(24) . . 120.3(6) no
C(21) C(23) C(28) . . 120.0(6) no
C(24) C(23) C(28) . . 119.5(7) no
C(23) C(24) C(25) . . 119.0(7) no
N(29) C(25) C(24) . . 118.8(7) no
N(29) C(25) C(26) . . 118.6(7) no
C(24) C(25) C(26) . . 122.6(7) no
C(25) C(26) C(27) . . 118.0(7) no
N(32) C(27) C(26) . . 119.7(7) no
N(32) C(27) C(28) . . 119.1(7) no
C(26) C(27) C(28) . . 121.2(7) no
C(23) C(28) C(27) . . 119.7(7) no
O(35) C(36) O(37) . 4_755 126.9(6) no
O(35) C(36) C(38) . . 114.7(6) no
O(37) C(36) C(38) 4_755 . 118.4(6) no
C(36) C(38) C(39) . . 119.8(6) no
C(36) C(38) C(43) . . 120.0(6) no
C(39) C(38) C(43) . . 120.2(6) no
C(38) C(39) C(40) . . 118.7(7) no
N(44) C(40) C(39) . . 119.8(7) no
N(44) C(40) C(41) . . 118.5(7) no
C(39) C(40) C(41) . . 121.7(7) no
C(40) C(41) C(42) . . 117.5(7) no
N(47) C(42) C(41) . . 119.2(7) no
N(47) C(42) C(43) . . 118.5(7) no
C(41) C(42) C(43) . . 122.3(8) no
C(38) C(43) C(42) . . 119.5(7) no
O(50) C(51) O(52) . . 126.8(6) no
O(50) C(51) C(53) . . 117.6(6) no
O(52) C(51) C(53) . . 115.5(6) no
C(51) C(53) C(54) . . 120.6(6) no
C(51) C(53) C(58) . . 119.6(7) no
C(54) C(53) C(58) . . 119.8(7) no
C(53) C(54) C(55) . . 119.5(7) no
N(59) C(55) C(54) . . 118.6(7) no
N(59) C(55) C(56) . . 118.0(7) no
C(54) C(55) C(56) . . 123.5(7) no
C(55) C(56) C(57) . . 115.7(7) no
N(62) C(57) C(56) . . 117.0(6) no
N(62) C(57) C(58) . . 118.9(7) no
C(56) C(57) C(58) . . 123.9(7) no
C(53) C(58) C(57) . . 117.7(7) no
O(65) C(66) O(67) . 4_755 125.0(6) no
O(65) C(66) C(68) . . 117.7(6) no
O(67) C(66) C(68) 4_755 . 117.3(6) no
C(66) C(68) C(69) . . 118.8(6) no
C(66) C(68) C(73) . . 120.5(6) no
C(69) C(68) C(73) . . 120.7(6) no
C(68) C(69) C(70) . . 117.2(6) no
N(74) C(70) C(69) . . 117.2(7) no
N(74) C(70) C(71) . . 118.8(7) no
C(69) C(70) C(71) . . 124.0(7) no
C(70) C(71) C(72) . . 116.9(7) no
N(77) C(72) C(71) . . 118.7(7) no
N(77) C(72) C(73) . . 119.1(7) no
C(71) C(72) C(73) . . 122.2(7) no
C(68) C(73) C(72) . . 119.0(6) no
N(80) C(81) C(82) . . 123.4(7) no
C(81) C(82) C(83) . . 119.2(7) no
C(82) C(83) C(84) . . 118.1(7) no
C(83) C(84) C(85) . . 118.4(7) no
N(80) C(85) C(84) . . 124.6(7) no
O(86) C(87) C(88) . . 122.3(8) no
O(86) C(87) C(89) . . 122.0(8) no
C(88) C(87) C(89) . . 115.6(8) no
O(90) C(91) C(92) . . 119.1(8) no
C(92) C(91) C(92) . 4_755 121.8(16) no
O(95) C(94) C(93) . . 109.5(10) no
O(95) C(96) C(97) . . 112.0(12) no
C(99) C(98) C(99) . 4_754 135(4) no
C(99) C(98) C(100) . . 42.4(14) no
C(99) C(98) C(100) . 4_754 93.(3) no
C(100) C(98) C(100) . 4_754 50.(2) no
C(98) C(99) C(100) . . 76.(3) no
C(98) C(99) C(101) . . 102.(2) no
C(100) C(99) C(101) . . 26.5(19) no
C(98) C(100) C(99) . . 61.(2) no
C(98) C(100) C(100) . 4_754 64.8(11) no
C(98) C(100) C(101) . 4_754 98.3(15) no
C(98) C(100) C(101) . . 165(3) no
C(99) C(100) C(100) . 4_754 126.(2) no
C(99) C(100) C(101) . 4_754 159.(3) no
C(99) C(100) C(101) . . 128(3) no
C(100) C(100) C(101) 4_754 4_754 33.9(11) no
C(100) C(100) C(101) 4_754 . 104.(2) no
C(101) C(100) C(101) . 4_754 73.(3) no
C(99) C(101) C(100) . 4_754 66.8(12) no
C(99) C(101) C(100) . . 25.8(18) no
C(99) C(101) C(101) . . 99.6(11) no
C(100) C(101) C(100) . . 42.(2) no
C(100) C(101) C(101) 4_754 4_754 33.6(10) no
C(100) C(101) C(101) . 4_754 74.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) Mn(1) 4_755 2.790(2) yes
Mn(1) Mn(2) . 3.2080(10) yes
Mn(1) Mn(3) 4_755 3.200(2) yes
Mn(1) Mn(2) 4_755 3.492(2) yes
Mn(1) Mn(3) . 3.4880(10) yes
Mn(2) Mn(3) . 3.8080(10) yes
Mn(1) O(4) 4_755 1.875(4) yes
Mn(1) O(4) . 1.892(4) yes
Mn(1) O(5) . 2.209(4) yes
Mn(1) O(20) . 1.958(4) yes
Mn(1) O(35) . 1.968(4) yes
Mn(1) O(65) 4_755 2.231(4) yes
Mn(2) O(4) . 2.203(4) yes
Mn(2) O(5) . 2.319(4) yes
Mn(2) O(7) . 2.156(5) yes
Mn(2) O(22) . 2.173(5) yes
Mn(2) O(50) . 2.127(5) yes
Mn(2) O(86) . 2.192(5) yes
Mn(3) O(4) . 2.206(4) yes
Mn(3) O(37) . 2.196(4) yes
Mn(3) O(52) . 2.099(4) yes
Mn(3) O(65) . 2.262(4) yes
Mn(3) O(67) . 2.169(4) yes
Mn(3) N(80) . 2.232(5) yes
O(5) C(6) . 1.263(8) no
O(7) C(6) 4_755 1.250(8) no
O(15) N(14) . 1.218(9) no
O(16) N(14) . 1.214(8) no
O(18) N(17) . 1.227(7) no
O(19) N(17) . 1.221(8) no
O(20) C(21) . 1.269(7) no
O(22) C(21) . 1.245(7) no
O(30) N(29) . 1.205(8) no
O(31) N(29) . 1.227(8) no
O(33) N(32) . 1.220(8) no
O(34) N(32) . 1.202(9) no
O(35) C(36) . 1.272(8) no
O(37) C(36) 4_755 1.238(8) no
O(45) N(44) . 1.232(9) no
O(46) N(44) . 1.221(9) no
O(48) N(47) . 1.259(9) no
O(49) N(47) . 1.222(9) no
O(50) C(51) . 1.265(8) no
O(52) C(51) . 1.254(8) no
O(60) N(59) . 1.214(8) no
O(61) N(59) . 1.239(8) no
O(63) N(62) . 1.230(7) no
O(64) N(62) . 1.202(8) no
O(65) C(66) . 1.260(7) no
O(67) C(66) 4_755 1.249(7) no
O(75) N(74) . 1.228(8) no
O(76) N(74) . 1.235(7) no
O(78) N(77) . 1.210(8) no
O(79) N(77) . 1.242(9) no
O(86) C(87) . 1.244(10) no
O(90) C(91) . 1.174(17) no
O(95) C(94) . 1.373(15) no
O(95) C(96) . 1.360(16) no
N(14) C(10) . 1.482(10) no
N(17) C(12) . 1.480(9) no
N(29) C(25) . 1.472(10) no
N(32) C(27) . 1.456(10) no
N(44) C(40) . 1.459(10) no
N(47) C(42) . 1.472(11) no
N(59) C(55) . 1.491(10) no
N(62) C(57) . 1.467(9) no
N(74) C(70) . 1.484(9) no
N(77) C(72) . 1.460(10) no
N(80) C(81) . 1.342(9) no
N(80) C(85) . 1.314(9) no
C(6) C(8) . 1.503(10) no
C(8) C(9) . 1.389(10) no
C(8) C(13) . 1.396(10) no
C(9) C(10) . 1.389(10) no
C(10) C(11) . 1.367(11) no
C(11) C(12) . 1.377(10) no
C(12) C(13) . 1.367(10) no
C(21) C(23) . 1.489(9) no
C(23) C(24) . 1.380(10) no
C(23) C(28) . 1.386(10) no
C(24) C(25) . 1.385(10) no
C(25) C(26) . 1.348(11) no
C(26) C(27) . 1.389(11) no
C(27) C(28) . 1.375(10) no
C(36) C(38) . 1.508(9) no
C(38) C(39) . 1.385(10) no
C(38) C(43) . 1.370(10) no
C(39) C(40) . 1.390(10) no
C(40) C(41) . 1.378(12) no
C(41) C(42) . 1.371(12) no
C(42) C(43) . 1.371(10) no
C(51) C(53) . 1.506(10) no
C(53) C(54) . 1.388(10) no
C(53) C(58) . 1.397(10) no
C(54) C(55) . 1.378(10) no
C(55) C(56) . 1.369(10) no
C(56) C(57) . 1.390(11) no
C(57) C(58) . 1.393(10) no
C(66) C(68) . 1.512(9) no
C(68) C(69) . 1.389(9) no
C(68) C(73) . 1.381(10) no
C(69) C(70) . 1.389(10) no
C(70) C(71) . 1.358(10) no
C(71) C(72) . 1.380(10) no
C(72) C(73) . 1.383(10) no
C(81) C(82) . 1.365(10) no
C(82) C(83) . 1.378(11) no
C(83) C(84) . 1.374(11) no
C(84) C(85) . 1.373(10) no
C(87) C(88) . 1.493(13) no
C(87) C(89) . 1.519(13) no
C(91) C(92) . 1.433(17) no
C(93) C(94) . 1.462(19) no
C(96) C(97) . 1.49(2) no
C(98) C(99) . 1.35(3) no
C(98) C(100) . 1.50(4) no
C(99) C(100) . 1.04(3) no
C(99) C(101) . 1.89(3) no
C(100) C(100) 4_754 1.27(5) no
C(100) C(101) . 1.07(3) no
C(100) C(101) 4_754 1.85(3) no
C(101) C(101) 4_754 1.84(5) no
C(9) H(1) . .987(8) no
C(11) H(2) . .976(7) no
C(13) H(3) . .971(7) no
C(24) H(4) . .973(7) no
C(26) H(5) . .964(7) no
C(28) H(6) . .964(7) no
C(39) H(7) . .980(8) no
C(41) H(8) . .979(8) no
C(43) H(9) . .968(7) no
C(54) H(10) . .967(8) no
C(56) H(11) . .969(7) no
C(58) H(12) . .975(8) no
C(69) H(13) . .968(7) no
C(71) H(14) . .971(7) no
C(73) H(15) . .962(7) no
C(81) H(16) . .966(7) no
C(82) H(17) . .979(8) no
C(83) H(18) . .967(8) no
C(84) H(19) . .969(7) no
C(85) H(20) . .963(7) no
C(88) H(21) . .965(10) no
C(88) H(22) . .958(10) no
C(88) H(23) . .964(10) no
C(89) H(24) . .969(11) no
C(89) H(25) . .956(12) no
C(89) H(26) . .952(11) no
C(92) H(27) . .967(18) no
C(92) H(28) . .976(15) no
C(92) H(29) . .962(15) no
C(93) H(30) . .961(13) no
C(93) H(31) . .949(13) no
C(93) H(32) . .929(13) no
C(94) H(33) . .973(13) no
C(94) H(34) . .960(13) no
C(96) H(35) . .976(14) no
C(96) H(36) . .968(13) no
C(97) H(37) . .968(16) no
C(97) H(38) . .965(12) no
C(97) H(39) . .936(14) no
