#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000365.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_5000365
loop_
_publ_author_name
'Guillem Aromí'
'Michael J. Knapp'
'Juan-Pablo Claude'
'John C. Huffman'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
High-Spin Molecules: Hexanuclear MnIII Clusters with [Mn6O4X4]6+ (X = Cl-,
Br-) Face-Capped Octahedral Cores and S= 12 Ground States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5489
_journal_page_last               5499
_journal_paper_doi               10.1021/ja983446c
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H96 Cl10 Mn6 O16'
_chemical_formula_weight         2298.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.363(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.172(2)
_cell_length_b                   18.302(3)
_cell_length_c                   34.534(5)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    ?
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      11.68
_cell_volume                     10677(2)
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18228
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5285
_diffrn_reflns_theta_min         3.08361
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9995
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.99
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.000000054(15)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.4015
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         9990
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.4709
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.03F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                10017
_reflns_number_total             13865
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
-x,-y,-z
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_disorder_group
_atom_site_disorder_assembly
MN1 MN 0.26508(7) 0.77991(6) 0.33031(3) 0.0217(4) Uani 1 0 .
MN2 MN 0.29109(7) 0.80429(6) 0.42336(3) 0.0225(4) Uani 1 0 .
MN3 MN 0.39462(6) 0.68514(6) 0.38756(3) 0.0213(4) Uani 1 0 .
MN4 MN 0.23611(7) 0.60912(6) 0.34220(3) 0.0217(4) Uani 1 0 .
MN5 MN 0.26227(7) 0.63321(6) 0.43556(3) 0.0215(4) Uani 1 0 .
MN6 MN 0.13186(6) 0.72778(6) 0.37788(3) 0.0215(4) Uani 1 0 .
CL7 CL 0.13433(11) 0.70481(10) 0.30229(5) 0.0260(6) Uani 1 0 .
CL8 CL 0.39386(11) 0.83074(10) 0.37653(5) 0.0280(7) Uani 1 0 .
CL9 CL 0.34558(11) 0.54990(10) 0.39653(5) 0.0263(6) Uani 1 0 .
CL10 CL 0.17832(11) 0.74564(10) 0.45495(5) 0.0290(7) Uani 1 0 .
O11 O 0.3078(3) 0.6875(2) 0.34552(12) 0.0196(16) Uani 1 0 .
O12 O 0.2191(3) 0.7898(2) 0.37538(13) 0.0207(17) Uani 1 0 .
O13 O 0.1947(3) 0.6425(2) 0.38630(13) 0.0197(16) Uani 1 0 .
O14 O 0.3306(3) 0.7080(2) 0.42454(12) 0.0201(16) Uani 1 0 .
O15 O 0.1629(3) 0.5288(3) 0.33530(13) 0.0250(18) Uani 1 0 .
C16 C 0.1586(4) 0.4748(4) 0.3112(2) 0.025(3) Uani 1 0 .
C17 C 0.2119(5) 0.4617(4) 0.2865(2) 0.030(3) Uani 1 0 .
C18 C 0.2745(4) 0.5072(4) 0.2836(2) 0.025(3) Uani 1 0 .
O19 O 0.2833(3) 0.5708(3) 0.30001(13) 0.0266(18) Uani 1 0 .
C20 C 0.0915(4) 0.4246(4) 0.3121(2) 0.026(3) Uani 1 0 .
C21 C 0.0696(4) 0.4082(4) 0.3483(2) 0.031(3) Uani 1 0 .
C22 C 0.0076(5) 0.3601(4) 0.3496(2) 0.035(3) Uani 1 0 .
C23 C 0.9643(5) 0.3309(4) 0.3157(3) 0.039(3) Uani 1 0 .
C24 C 0.9847(5) 0.3483(4) 0.2801(3) 0.039(3) Uani 1 0 .
C25 C 0.0493(5) 0.3932(4) 0.2782(2) 0.035(3) Uani 1 0 .
C26 C -0.1051(5) 0.2822(5) 0.3179(3) 0.058(4) Uani 1 0 .
C27 C 0.3386(5) 0.4890(4) 0.2613(2) 0.027(3) Uani 1 0 .
C28 C 0.3353(5) 0.4263(5) 0.2378(2) 0.041(3) Uani 1 0 .
C29 C 0.3986(6) 0.4098(5) 0.2197(3) 0.050(4) Uani 1 0 .
C30 C 0.4662(6) 0.4533(5) 0.2242(3) 0.049(4) Uani 1 0 .
C31 C 0.4685(5) 0.5143(5) 0.2477(3) 0.043(3) Uani 1 0 .
C32 C 0.4064(5) 0.5320(4) 0.2657(2) 0.036(3) Uani 1 0 .
C33 C 0.5341(6) 0.4342(6) 0.2042(3) 0.067(4) Uani 1 0 .
O34 O 0.2277(3) 0.8758(3) 0.31283(14) 0.0282(19) Uani 1 0 .
C35 C 0.2305(4) 0.9080(4) 0.2803(2) 0.024(3) Uani 1 0 .
C36 C 0.2620(5) 0.8769(4) 0.2498(2) 0.030(3) Uani 1 0 .
C37 C 0.2978(4) 0.8081(4) 0.2517(2) 0.023(3) Uani 1 0 .
O38 O 0.3054(3) 0.7674(3) 0.28244(13) 0.0259(18) Uani 1 0 .
C39 C 0.1983(4) 0.9830(4) 0.2774(2) 0.028(3) Uani 1 0 .
C40 C 0.1656(5) 1.0156(4) 0.2413(2) 0.043(3) Uani 1 0 .
C41 C 0.1352(6) 1.0854(5) 0.2407(3) 0.047(4) Uani 1 0 .
C42 C 0.1362(5) 1.1255(4) 0.2748(2) 0.036(3) Uani 1 0 .
C43 C 0.1693(5) 1.0940(4) 0.3100(2) 0.035(3) Uani 1 0 .
C44 C 0.1990(5) 1.0243(4) 0.3117(2) 0.032(3) Uani 1 0 .
C45 C 0.1011(6) 1.2011(5) 0.2726(3) 0.055(4) Uani 1 0 .
C46 C 0.3294(4) 0.7749(4) 0.2192(2) 0.026(3) Uani 1 0 .
C47 C 0.3590(5) 0.8158(4) 0.1914(2) 0.034(3) Uani 1 0 .
C48 C 0.3888(5) 0.7816(5) 0.1616(2) 0.040(3) Uani 1 0 .
C49 C 0.3904(5) 0.7058(5) 0.1588(2) 0.041(3) Uani 1 0 .
C50 C 0.3596(5) 0.6653(4) 0.1863(2) 0.034(3) Uani 1 0 .
C51 C 0.3298(4) 0.6990(4) 0.2159(2) 0.030(3) Uani 1 0 .
C52 C 0.4264(6) 0.6674(5) 0.1268(3) 0.060(4) Uani 1 0 .
O53 O 0.3680(3) 0.8242(3) 0.46910(14) 0.0281(18) Uani 1 0 .
C54 C 0.3861(5) 0.8850(4) 0.4876(2) 0.026(3) Uani 1 0 .
C55 C 0.3396(5) 0.9466(4) 0.4808(2) 0.033(3) Uani 1 0 .
C56 C 0.2699(5) 0.9507(4) 0.4520(2) 0.028(3) Uani 1 0 .
O57 O 0.2482(3) 0.8999(3) 0.42698(14) 0.0291(19) Uani 1 0 .
C58 C 0.4598(4) 0.8824(4) 0.5176(2) 0.025(3) Uani 1 0 .
C59 C 0.4828(5) 0.9380(4) 0.5438(2) 0.034(3) Uani 1 0 .
C60 C 0.5524(5) 0.9317(5) 0.5719(2) 0.038(3) Uani 1 0 .
C61 C 0.5996(5) 0.8701(5) 0.5732(2) 0.033(3) Uani 1 0 .
C62 C 0.5768(5) 0.8161(4) 0.5462(2) 0.037(3) Uani 1 0 .
C63 C 0.5080(5) 0.8208(4) 0.5188(2) 0.032(3) Uani 1 0 .
C64 C 0.6739(5) 0.8626(5) 0.6040(2) 0.050(4) Uani 1 0 .
C65 C 0.2161(5) 1.0154(4) 0.4478(2) 0.027(3) Uani 1 0 .
C66 C 0.2255(5) 1.0727(4) 0.4743(2) 0.035(3) Uani 1 0 .
C67 C 0.1739(5) 1.1308(4) 0.4697(3) 0.041(3) Uani 1 0 .
C68 C 0.1134(5) 1.1345(4) 0.4387(3) 0.041(3) Uani 1 0 .
C69 C 0.1033(6) 1.0768(5) 0.4120(2) 0.050(4) Uani 1 0 .
C70 C 0.1542(5) 1.0180(5) 0.4167(2) 0.045(3) Uani 1 0 .
C71 C 0.0563(6) 1.1977(5) 0.4332(3) 0.060(4) Uani 1 0 .
O72 O 0.3293(3) 0.6203(3) 0.48553(13) 0.0254(18) Uani 1 0 .
C73 C 0.3228(4) 0.5750(4) 0.5133(2) 0.024(3) Uani 1 0 .
C74 C 0.2604(4) 0.5272(4) 0.5124(2) 0.026(3) Uani 1 0 .
C75 C 0.1967(4) 0.5227(4) 0.4812(2) 0.023(3) Uani 1 0 .
O76 O 0.1934(3) 0.5598(3) 0.44935(13) 0.0242(18) Uani 1 0 .
C77 C 0.3889(4) 0.5793(4) 0.54815(19) 0.021(3) Uani 1 0 .
C78 C 0.4072(5) 0.5220(4) 0.5750(2) 0.030(3) Uani 1 0 .
C79 C 0.4668(5) 0.5285(4) 0.6068(2) 0.030(3) Uani 1 0 .
C80 C 0.5098(5) 0.5922(4) 0.6137(2) 0.029(3) Uani 1 0 .
C81 C 0.4939(5) 0.6487(4) 0.5871(2) 0.033(3) Uani 1 0 .
C82 C 0.4336(4) 0.6425(4) 0.5542(2) 0.028(3) Uani 1 0 .
C83 C 0.5735(5) 0.6011(5) 0.6496(2) 0.044(3) Uani 1 0 .
C84 C 0.1285(4) 0.4754(4) 0.4821(2) 0.025(3) Uani 1 0 .
C85 C 0.1265(5) 0.4221(4) 0.5111(2) 0.034(3) Uani 1 0 .
C86 C 0.0620(5) 0.3776(4) 0.5100(2) 0.037(3) Uani 1 0 .
C87 C -0.0047(5) 0.3853(4) 0.4804(2) 0.034(3) Uani 1 0 .
C88 C 0.9962(5) 0.4389(4) 0.4525(2) 0.035(3) Uani 1 0 .
C89 C 0.0614(5) 0.4833(4) 0.4528(2) 0.032(3) Uani 1 0 .
C90 C -0.0763(5) 0.3379(5) 0.4791(3) 0.048(4) Uani 1 0 .
O91 O 0.0405(3) 0.6688(3) 0.38081(14) 0.0274(19) Uani 1 0 .
C92 C 0.9670(4) 0.6852(4) 0.3708(2) 0.023(3) Uani 1 0 .
C93 C -0.0604(4) 0.7539(4) 0.3573(2) 0.029(3) Uani 1 0 .
C94 C 0.9892(5) 0.8141(4) 0.3561(2) 0.028(3) Uani 1 0 .
O95 O 0.0647(3) 0.8117(3) 0.36745(14) 0.0267(19) Uani 1 0 .
C96 C 0.9105(4) 0.6240(4) 0.3726(2) 0.024(3) Uani 1 0 .
C97 C -0.1618(4) 0.6356(4) 0.3828(2) 0.026(3) Uani 1 0 .
C98 C 0.7872(4) 0.5766(4) 0.3842(2) 0.031(3) Uani 1 0 .
C99 C -0.1929(4) 0.5068(4) 0.3739(2) 0.029(3) Uani 1 0 .
C100 C 0.8792(4) 0.4971(4) 0.3631(2) 0.026(3) Uani 1 0 .
C101 C -0.0677(4) 0.5537(4) 0.3633(2) 0.026(3) Uani 1 0 .
C102 C -0.2470(5) 0.4436(5) 0.3756(2) 0.043(3) Uani 1 0 .
C103 C 0.9567(5) 0.8853(4) 0.3408(2) 0.031(3) Uani 1 0 .
C104 C -0.1218(5) 0.9035(4) 0.3378(3) 0.043(3) Uani 1 0 .
C105 C -0.1498(5) 0.9714(5) 0.3233(3) 0.057(4) Uani 1 0 .
C106 C -0.0993(6) 1.0217(5) 0.3103(3) 0.052(4) Uani 1 0 .
C107 C 0.9790(6) 0.0025(5) 0.3130(3) 0.045(4) Uani 1 0 .
C108 C 0.0077(5) 0.9353(4) 0.3283(2) 0.037(3) Uani 1 0 .
C109 C -0.1291(6) 1.0949(5) 0.2940(3) 0.071(4) Uani 1 0 .
O110 O 0.4648(3) 0.6749(3) 0.35082(13) 0.0257(18) Uani 1 0 .
C111 C 0.5399(4) 0.6878(4) 0.3566(2) 0.027(3) Uani 1 0 .
C112 C 0.5866(4) 0.6902(4) 0.3940(2) 0.029(3) Uani 1 0 .
C113 C 0.5576(4) 0.6789(4) 0.4285(2) 0.023(3) Uani 1 0 .
O114 O 0.4835(3) 0.6749(3) 0.42965(14) 0.0264(18) Uani 1 0 .
C115 C 0.5718(4) 0.6985(4) 0.3201(2) 0.029(3) Uani 1 0 .
C116 C 0.6526(5) 0.6982(6) 0.3191(3) 0.062(4) Uani 1 0 .
C117 C 0.6796(5) 0.7069(6) 0.2837(3) 0.068(5) Uani 1 0 .
C118 C 0.6277(5) 0.7176(5) 0.2489(3) 0.047(4) Uani 1 0 .
C119 C 0.5477(5) 0.7200(5) 0.2501(2) 0.038(3) Uani 1 0 .
C120 C 0.5203(5) 0.7102(4) 0.2843(2) 0.033(3) Uani 1 0 .
C121 C 0.6585(6) 0.7268(6) 0.2111(3) 0.066(4) Uani 1 0 .
C122 C 0.6122(4) 0.6680(4) 0.4667(2) 0.027(3) Uani 1 0 .
C123 C 0.6869(4) 0.6964(4) 0.4747(2) 0.032(3) Uani 1 0 .
C124 C 0.7330(4) 0.6843(4) 0.5117(2) 0.035(3) Uani 1 0 .
C125 C 0.7067(5) 0.6417(4) 0.5400(2) 0.032(3) Uani 1 0 .
C126 C 0.6321(5) 0.6129(4) 0.5308(2) 0.033(3) Uani 1 0 .
C127 C 0.5835(4) 0.6259(4) 0.4951(2) 0.028(3) Uani 1 0 .
C128 C 0.7587(5) 0.6292(5) 0.5790(3) 0.047(3) Uani 1 0 .
CL129 CL 0.59385(16) 0.87085(15) 0.44343(8) 0.0693(8) Uiso 1 0 .
C130 C 0.6017(7) 0.8806(6) 0.3937(3) 0.074(3) Uiso 1 0 .
CL131 CL 0.6662(10) 0.9661(6) 0.3939(4) 0.066(5) Uiso 0.261(13) 0 .
CL132 CL 0.6205(5) 0.9719(3) 0.38096(19) 0.048(3) Uiso 0.433(12) 0 .
CL133 CL 0.0254(3) 0.3298(3) 0.04561(14) 0.089(2) Uiso 0.694(9) 0 .
C134 C -0.0540(11) 0.3887(10) 0.0439(5) 0.159(7) Uiso 1 0 .
CL135 C -0.0431(7) 0.4569(6) 0.0093(3) 0.077(3) Uiso 1 0 .
CL136 C 0.8943(8) 0.4051(7) 0.9888(4) 0.102(4) Uiso 1 0 .
C137 C 0.7850(10) 0.8170(9) 0.4126(5) 0.120(5) Uiso 1 0 .
CL138 CL 0.7077(13) 0.8433(11) 0.3946(6) 0.187(12) Uiso 0.296(14) 0 .
CL139 C 0.7389(8) 0.2624(7) 0.9383(4) 0.105(4) Uiso 1 0 .
C140 C 0.8067(9) 0.1703(8) 0.4112(4) 0.122(5) Uiso 1 0 .
C141 C 0.8313(15) 0.9584(14) 0.4274(7) 0.118(13) Uiso 0.59(3) 0 .
C142 C 0.7991(13) 0.8784(13) 0.4174(6) 0.034(9) Uiso 0.36(3) 0 .
C143 C 0.748(2) 1.030(2) 0.4244(10) 0.18(2) Uiso 0.56(4) 0 .
H1 H 0.2069 0.4182 0.2713 0.0525 Uiso 1 0 .
H2 H 0.0976 0.4302 0.3716 0.0559 Uiso 1 0 .
H3 H 0.9962 0.3466 0.3745 0.061 Uiso 1 0 .
H4 H -0.0446 0.3292 0.2564 0.0639 Uiso 1 0 .
H5 H 0.0648 0.4018 0.2536 0.058 Uiso 1 0 .
H6 H 0.8509 0.3104 0.3223 0.0778 Uiso 1 0 .
H7 H -0.1224 0.2561 0.2942 0.0778 Uiso 1 0 .
H8 H -0.0939 0.248 0.3389 0.0778 Uiso 1 0 .
H9 H 0.2895 0.3963 0.2335 0.0628 Uiso 1 0 .
H10 H 0.3963 0.3681 0.2032 0.0714 Uiso 1 0 .
H11 H 0.5131 0.5456 0.2502 0.0655 Uiso 1 0 .
H12 H 0.4103 0.5742 0.282 0.0616 Uiso 1 0 .
H13 H 0.5627 0.3924 0.2151 0.0899 Uiso 1 0 .
H14 H 0.5167 0.4238 0.177 0.0899 Uiso 1 0 .
H15 H 0.5709 0.473 0.205 0.0899 Uiso 1 0 .
H16 H 0.2579 0.9039 0.226 0.0539 Uiso 1 0 .
H17 H 0.1652 0.9894 0.2176 0.0627 Uiso 1 0 .
H18 H 0.1136 1.107 0.2161 0.0684 Uiso 1 0 .
H19 H 0.1713 1.1214 0.3335 0.0599 Uiso 1 0 .
H20 H 0.219 1.0032 0.3366 0.0583 Uiso 1 0 .
H21 H 0.1325 1.2331 0.2907 0.0764 Uiso 1 0 .
H22 H 0.0977 1.2216 0.2471 0.0764 Uiso 1 0 .
H23 H 0.0491 1.2015 0.2786 0.0764 Uiso 1 0 .
H24 H 0.3574 0.8675 0.1926 0.0576 Uiso 1 0 .
H25 H 0.4093 0.8097 0.1426 0.0616 Uiso 1 0 .
H26 H 0.36 0.6136 0.1848 0.0536 Uiso 1 0 .
H27 H 0.3092 0.6708 0.2348 0.0551 Uiso 1 0 .
H28 H 0.397 0.6252 0.1173 0.0815 Uiso 1 0 .
H29 H 0.4286 0.6994 0.1054 0.0815 Uiso 1 0 .
H30 H 0.4787 0.6519 0.1374 0.0815 Uiso 1 0 .
H31 H 0.3531 0.9886 0.4968 0.0536 Uiso 1 0 .
H32 H 0.4518 0.981 0.5431 0.0589 Uiso 1 0 .
H33 H 0.5679 0.97 0.5902 0.0619 Uiso 1 0 .
H34 H 0.6099 0.7747 0.5459 0.0608 Uiso 1 0 .
H35 H 0.4942 0.7814 0.501 0.0585 Uiso 1 0 .
H36 H 0.6674 0.8275 0.6234 0.0728 Uiso 1 0 .
H37 H 0.717 0.8476 0.5921 0.0728 Uiso 1 0 .
H38 H 0.6878 0.908 0.6167 0.0728 Uiso 1 0 .
H39 H 0.2689 1.0712 0.4957 0.0606 Uiso 1 0 .
H40 H 0.1822 1.1684 0.4889 0.0671 Uiso 1 0 .
H41 H 0.0619 1.0781 0.3897 0.0717 Uiso 1 0 .
H42 H 0.1479 0.9794 0.3981 0.0647 Uiso 1 0 .
H43 H 0.0612 1.227 0.4562 0.0796 Uiso 1 0 .
H44 H 0.0642 1.2289 0.4123 0.0796 Uiso 1 0 .
H45 H 0.0027 1.182 0.4278 0.0796 Uiso 1 0 .
H46 H 0.2605 0.4961 0.5344 0.0499 Uiso 1 0 .
H47 H 0.3774 0.478 0.5711 0.0545 Uiso 1 0 .
H48 H 0.4798 0.4885 0.6243 0.0546 Uiso 1 0 .
H49 H 0.5232 0.6929 0.5907 0.0571 Uiso 1 0 .
H50 H 0.4226 0.681 0.5356 0.0543 Uiso 1 0 .
H51 H 0.5951 0.5552 0.6589 0.0666 Uiso 1 0 .
H52 H 0.6161 0.6309 0.6449 0.0666 Uiso 1 0 .
H53 H 0.5531 0.6226 0.6708 0.0666 Uiso 1 0 .
H54 H 0.1713 0.4161 0.5314 0.0596 Uiso 1 0 .
H55 H 0.0642 0.341 0.5296 0.0603 Uiso 1 0 .
H56 H -0.0483 0.4452 0.4321 0.0597 Uiso 1 0 .
H57 H 0.0614 0.5198 0.4333 0.0568 Uiso 1 0 .
H58 H -0.1231 0.366 0.4784 0.0711 Uiso 1 0 .
H59 H -0.0849 0.3071 0.4566 0.0711 Uiso 1 0 .
H60 H 0.9281 0.3068 0.5015 0.0711 Uiso 1 0 .
H61 H 0.8842 0.76 0.3492 0.056 Uiso 1 0 .
H62 H 0.8217 0.6838 0.3874 0.0532 Uiso 1 0 .
H63 H -0.2626 0.5856 0.3915 0.0573 Uiso 1 0 .
H64 H 0.8946 0.4497 0.3563 0.0507 Uiso 1 0 .
H65 H 0.9827 0.5453 0.3564 0.0533 Uiso 1 0 .
H66 H 0.7007 0.4539 0.3625 0.0648 Uiso 1 0 .
H67 H -0.2299 0.4014 0.3634 0.0648 Uiso 1 0 .
H68 H -0.2501 0.4302 0.4019 0.0648 Uiso 1 0 .
H69 H 0.8431 0.8701 0.3468 0.0683 Uiso 1 0 .
H70 H -0.2036 0.9847 0.3221 0.0799 Uiso 1 0 .
H71 H 0.0154 1.0357 0.3049 0.0625 Uiso 1 0 .
H72 H 0.0618 0.9234 0.3292 0.059 Uiso 1 0 .
H73 H 0.8768 0.1312 0.314 0.0845 Uiso 1 0 .
H74 H -0.1001 1.111 0.2747 0.0845 Uiso 1 0 .
H75 H 0.8167 0.0927 0.2821 0.0845 Uiso 1 0 .
H76 H 0.6416 0.6994 0.3963 0.0506 Uiso 1 0 .
H77 H 0.6884 0.6927 0.3433 0.0856 Uiso 1 0 .
H78 H 0.7351 0.7059 0.2843 0.09 Uiso 1 0 .
H79 H 0.5109 0.7282 0.2265 0.0629 Uiso 1 0 .
H80 H 0.4651 0.7121 0.2845 0.0591 Uiso 1 0 .
H81 H 0.6873 0.6854 0.2049 0.0831 Uiso 1 0 .
H82 H 0.6172 0.7348 0.1892 0.0831 Uiso 1 0 .
H83 H 0.6936 0.7671 0.2119 0.0831 Uiso 1 0 .
H84 H 0.7073 0.724 0.4555 0.0564 Uiso 1 0 .
H85 H 0.7845 0.7048 0.5178 0.061 Uiso 1 0 .
H86 H 0.6138 0.5827 0.5497 0.0575 Uiso 1 0 .
H87 H 0.5313 0.6066 0.4897 0.0564 Uiso 1 0 .
H88 H 0.7294 0.6301 0.5999 0.0675 Uiso 1 0 .
H89 H 0.7847 0.5833 0.5796 0.0675 Uiso 1 0 .
H90 H 0.7984 0.6657 0.5841 0.0675 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
MN1 O11 1.880(4) . . no
MN1 O12 1.876(4) . . no
MN1 O34 1.927(5) . . no
MN1 O38 1.918(5) . . no
MN2 O12 1.899(5) . . no
MN2 O14 1.886(4) . . no
MN2 O53 1.903(5) . . no
MN2 O57 1.910(5) . . no
MN3 O11 1.885(4) . . no
MN3 O14 1.877(4) . . no
MN3 O110 1.910(5) . . no
MN3 O114 1.918(5) . . no
MN4 O11 1.881(5) . . no
MN4 O13 1.895(4) . . no
MN4 O15 1.921(5) . . no
MN4 O19 1.922(5) . . no
MN5 O13 1.887(4) . . no
MN5 O14 1.885(5) . . no
MN5 O72 1.909(5) . . no
MN5 O76 1.905(5) . . no
MN6 O12 1.894(5) . . no
MN6 O13 1.890(5) . . no
MN6 O91 1.922(5) . . no
MN6 O95 1.915(5) . . no
CL129 C130 1.756(11) . . no
CL131 CL132 0.836(13) . . no
CL131 CL138 2.36(2) . . no
CL131 C130 1.916(16) . . no
CL131 C143 1.98(4) . . no
CL132 C130 1.772(12) . . no
CL133 C134 1.730(18) . . no
CL138 C130 1.94(2) . . no
CL138 C137 1.44(2) . . no
CL138 C142 1.75(3) . . no
O15 C16 1.287(8) . . no
O19 C18 1.293(8) . . no
O34 C35 1.276(8) . . no
O38 C37 1.284(8) . . no
O53 C54 1.292(8) . . no
O57 C56 1.280(8) . . no
O72 C73 1.288(8) . . no
O76 C75 1.286(8) . . no
O91 C92 1.283(8) . 1_455 no
O95 C94 1.287(8) . 1_455 no
O110 C111 1.291(8) . . no
O114 C113 1.281(8) . . no
C16 C17 1.378(10) . . no
C16 C20 1.478(10) . . no
C17 C18 1.377(10) . . no
C17 H1 0.949(7) . . no
C18 C27 1.489(10) . . no
C20 C21 1.401(10) . . no
C20 C25 1.387(10) . . no
C21 C22 1.388(10) . . no
C21 H2 0.949(8) . . no
C22 C23 1.377(11) . 1_455 no
C22 H3 0.948(8) . 1_455 no
C23 C24 1.375(11) . . no
C23 C26 1.502(11) . 1_655 no
C24 C25 1.390(11) . 1_655 no
C24 H4 0.950(8) . 1_655 no
C25 H5 0.950(8) . . no
C26 H6 0.951(9) . 1_455 no
C26 H7 0.950(10) . . no
C26 H8 0.949(10) . . no
C27 C28 1.402(10) . . no
C27 C32 1.390(10) . . no
C28 C29 1.381(11) . . no
C28 H9 0.949(9) . . no
C29 C30 1.394(12) . . no
C29 H10 0.949(9) . . no
C30 C31 1.376(12) . . no
C30 C33 1.500(12) . . no
C31 C32 1.367(11) . . no
C31 H11 0.949(9) . . no
C32 H12 0.949(8) . . no
C33 H13 0.949(10) . . no
C33 H14 0.951(10) . . no
C33 H15 0.948(11) . . no
C35 C36 1.392(10) . . no
C35 C39 1.476(10) . . no
C36 C37 1.396(10) . . no
C36 H16 0.949(7) . . no
C37 C46 1.465(10) . . no
C39 C40 1.406(10) . . no
C39 C44 1.402(10) . . no
C40 C41 1.378(11) . . no
C40 H17 0.949(8) . . no
C41 C42 1.385(11) . . no
C41 H18 0.949(8) . . no
C42 C43 1.373(11) . . no
C42 C45 1.506(11) . . no
C43 C44 1.371(10) . . no
C43 H19 0.949(8) . . no
C44 H20 0.949(7) . . no
C45 H21 0.949(9) . . no
C45 H22 0.949(9) . . no
C45 H23 0.950(10) . . no
C46 C47 1.383(10) . . no
C46 C51 1.394(10) . . no
C47 C48 1.379(10) . . no
C47 H24 0.949(8) . . no
C48 C49 1.390(11) . . no
C48 H25 0.949(8) . . no
C49 C50 1.382(11) . . no
C49 C52 1.531(11) . . no
C50 C51 1.370(10) . . no
C50 H26 0.949(8) . . no
C51 H27 0.949(7) . . no
C52 H28 0.949(10) . . no
C52 H29 0.950(9) . . no
C52 H30 0.950(10) . . no
C54 C55 1.377(10) . . no
C54 C58 1.487(10) . . no
C55 C56 1.413(10) . . no
C55 H31 0.949(7) . . no
C56 C65 1.492(10) . . no
C58 C59 1.372(10) . . no
C58 C63 1.395(10) . . no
C59 C60 1.402(11) . . no
C59 H32 0.949(8) . . no
C60 C61 1.385(11) . . no
C60 H33 0.949(8) . . no
C61 C62 1.367(11) . . no
C61 C64 1.513(11) . . no
C62 C63 1.376(10) . . no
C62 H34 0.949(8) . . no
C63 H35 0.949(7) . . no
C64 H36 0.949(8) . . no
C64 H37 0.950(9) . . no
C64 H38 0.950(9) . . no
C65 C66 1.384(10) . . no
C65 C70 1.368(11) . . no
C66 C67 1.375(11) . . no
C66 H39 0.949(8) . . no
C67 C68 1.351(11) . . no
C67 H40 0.949(8) . . no
C68 C69 1.393(11) . . no
C68 C71 1.507(11) . . no
C69 C70 1.376(11) . . no
C69 H41 0.950(8) . . no
C70 H42 0.949(8) . . no
C71 H43 0.951(9) . . no
C71 H44 0.948(10) . . no
C71 H45 0.950(10) . . no
C73 C74 1.380(10) . . no
C73 C77 1.501(10) . . no
C74 C75 1.392(10) . . no
C74 H46 0.949(7) . . no
C75 C84 1.460(10) . . no
C77 C78 1.399(10) . . no
C77 C82 1.382(10) . . no
C78 C79 1.365(10) . . no
C78 H47 0.950(8) . . no
C79 C80 1.376(10) . . no
C79 H48 0.950(7) . . no
C80 C81 1.378(10) . . no
C80 C83 1.507(10) . . no
C81 C82 1.397(10) . . no
C81 H49 0.949(8) . . no
C82 H50 0.949(7) . . no
C83 H51 0.950(8) . . no
C83 H52 0.949(9) . . no
C83 H53 0.950(8) . . no
C84 C85 1.403(10) . . no
C84 C89 1.398(10) . . no
C85 C86 1.370(11) . . no
C85 H54 0.949(8) . . no
C86 C87 1.399(11) . . no
C86 H55 0.949(8) . . no
C87 C88 1.374(10) . 1_455 no
C87 C90 1.501(11) . . no
C88 C89 1.382(10) . 1_655 no
C88 H56 0.949(8) . 1_655 no
C89 H57 0.949(7) . . no
C90 H58 0.949(9) . . no
C90 H59 0.950(9) . . no
C90 H60 0.950(9) . 1_455 no
C92 C93 1.392(10) . 1_655 no
C92 C96 1.490(10) . . no
C93 C94 1.399(10) . 1_455 no
C93 H61 0.949(7) . 1_455 no
C94 C103 1.476(10) . . no
C96 C97 1.367(10) . 1_655 no
C96 C101 1.395(10) . 1_655 no
C97 C98 1.395(10) . 1_455 no
C97 H62 0.949(7) . 1_455 no
C98 C99 1.385(10) . 1_655 no
C98 H63 0.950(7) . 1_655 no
C99 C100 1.366(10) . 1_455 no
C99 C102 1.493(10) . . no
C100 C101 1.378(10) . 1_655 no
C100 H64 0.949(7) . . no
C101 H65 0.950(7) . 1_455 no
C102 H66 0.950(8) . 1_455 no
C102 H67 0.950(8) . . no
C102 H68 0.950(8) . . no
C103 C104 1.374(11) . 1_655 no
C103 C108 1.390(10) . 1_655 no
C104 C105 1.393(11) . . no
C104 H69 0.949(8) . 1_455 no
C105 C106 1.393(12) . . no
C105 H70 0.949(9) . . no
C106 C107 1.377(12) . 1_465 no
C106 C109 1.506(12) . . no
C107 C108 1.393(11) . 1_645 no
C107 H71 0.949(9) . 1_645 no
C108 H72 0.949(8) . . no
C109 H73 0.950(10) . 1_465 no
C109 H74 0.950(12) . . no
C109 H75 0.949(10) . 1_465 no
C111 C112 1.392(10) . . no
C111 C115 1.478(10) . . no
C112 C113 1.387(10) . . no
C112 H76 0.949(7) . . no
C113 C122 1.487(10) . . no
C115 C116 1.393(11) . . no
C115 C120 1.399(10) . . no
C116 C117 1.394(12) . . no
C116 H77 0.949(9) . . no
C117 C118 1.373(12) . . no
C117 H78 0.950(9) . . no
C118 C119 1.383(11) . . no
C118 C121 1.505(11) . . no
C119 C120 1.361(10) . . no
C119 H79 0.949(8) . . no
C120 H80 0.949(8) . . no
C121 H81 0.949(10) . . no
C121 H82 0.949(10) . . no
C121 H83 0.950(11) . . no
C122 C123 1.365(10) . . no
C122 C127 1.404(10) . . no
C123 C124 1.397(10) . . no
C123 H84 0.949(8) . . no
C124 C125 1.388(11) . . no
C124 H85 0.949(7) . . no
C125 C126 1.370(11) . . no
C125 C128 1.492(11) . . no
C126 C127 1.382(10) . . no
C126 H86 0.949(8) . . no
C127 H87 0.949(7) . . no
C128 H88 0.949(9) . . no
C128 H89 0.950(8) . . no
C128 H90 0.949(9) . . no
C134 CL135 1.762(19) . . no
C134 CL136 1.97(2) . 1_454 no
CL135 CL136 1.512(15) . 1_454 no
C137 C142 1.16(2) . . no
C141 C142 1.58(3) . . no
C141 C143 1.93(4) . . no
