#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114927.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_7114927
loop_
_publ_author_name
'Boskovic, Colette'
'Brechin, Euan K.'
'Streib, William E.'
'Folting, Kirsten'
'Christou, George'
'Hendrickson, David N.'
_publ_section_title
;
 A new class of single-molecule magnets: mixed-valent
 [Mn12O8Cl4(O2CPh)8(hmp)6]
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              467
_journal_paper_doi               10.1039/b010038m
_journal_year                    2001
_chemical_formula_moiety         'C98 H88 Cl4 Mn12 N6 O30, 7(C H2 Cl2)'
_chemical_formula_sum            'C105 H102 Cl18 Mn12 N6 O30'
_chemical_formula_weight         3225.39
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 121.884(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.774(3)
_cell_length_b                   14.9295(12)
_cell_length_c                   27.037(2)
_cell_measurement_reflns_used    255
_cell_measurement_temperature    105
_cell_measurement_theta_max      13.37
_cell_measurement_theta_min      7.51
_cell_volume                     12604.1(18)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      105
_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  0.038
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22434
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1043
_diffrn_reflns_theta_min         3.02457
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.6119
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.7
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.26
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000003(5)
_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   0.8413
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         7908
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.155
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                7908
_reflns_number_total             11190
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b010038m.txt
_cod_data_source_block           MSC98192
_cod_original_cell_volume        12604.3(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7114927
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
MN1 MN 0.250252(19) 0.14902(4) 0.98231(3) 0.0121(3) Uani 1 0
MN2 MN 0.153814(19) 0.20492(4) 0.95397(3) 0.0125(3) Uani 1 0
MN3 MN 0.294729(19) 0.21134(4) 1.10901(3) 0.0126(3) Uani 1 0
MN4 MN 0.20966(2) 0.08799(4) 1.06420(3) 0.0127(3) Uani 1 0
MN5 MN 0.20898(2) 0.29124(4) 1.09988(3) 0.0134(3) Uani 1 0
MN6 MN 0.12151(2) 0.17933(4) 1.04326(3) 0.0155(3) Uani 1 0
CL7 CL 0.26260(3) 0.15301(7) 1.16980(4) 0.0177(5) Uani 1 0
CL8 CL 0.07789(3) 0.12028(8) 1.07853(5) 0.0212(5) Uani 1 0
O9 O 0.20576(8) 0.23410(19) 0.96246(12) 0.0123(12) Uani 1 0
O10 O 0.18052(9) 0.20263(19) 1.03894(12) 0.0137(13) Uani 1 0
O11 O 0.25557(8) 0.12432(19) 1.05546(12) 0.0129(13) Uani 1 0
O12 O 0.25298(9) 0.30517(19) 1.08584(12) 0.0137(13) Uani 1 0
O13 O 0.20783(10) 0.0359(2) 0.93002(13) 0.0238(15) Uani 1 0
C14 C 0.17809(13) 0.0179(3) 0.9373(2) 0.021(2) Uani 1 0
O15 O 0.17076(10) 0.0513(2) 0.97241(13) 0.0218(14) Uani 1 0
C16 C 0.14409(14) -0.0487(3) 0.89360(19) 0.022(2) Uani 1 0
C17 C 0.10660(15) -0.0617(3) 0.8931(2) 0.026(2) Uani 1 0
C18 C 0.07447(15) -0.1201(3) 0.8516(2) 0.027(2) Uani 1 0
C19 C 0.08134(18) -0.1630(4) 0.8136(2) 0.038(3) Uani 1 0
C20 C 0.11959(17) -0.1518(3) 0.8131(2) 0.033(3) Uani 1 0
C21 C 0.14975(16) -0.0947(3) 0.8528(2) 0.028(2) Uani 1 0
O22 O 0.20562(9) 0.4404(2) 0.99933(13) 0.0174(14) Uani 1 0
C23 C 0.18350(13) 0.4593(3) 1.02162(18) 0.0178(19) Uani 1 0
O24 O 0.17693(9) 0.4084(2) 1.05280(13) 0.0185(14) Uani 1 0
C25 C 0.16303(14) 0.5498(3) 1.00738(19) 0.020(2) Uani 1 0
C26 C 0.16600(15) 0.6070(3) 0.9688(2) 0.026(2) Uani 1 0
C27 C 0.14390(17) 0.6870(3) 0.9523(2) 0.030(2) Uani 1 0
C28 C 0.11855(16) 0.7106(3) 0.9738(2) 0.032(2) Uani 1 0
C29 C 0.11683(16) 0.6568(3) 1.0139(2) 0.032(3) Uani 1 0
C30 C 0.13897(16) 0.5771(3) 1.0306(2) 0.028(2) Uani 1 0
O31 O 0.12868(9) 0.3308(2) 0.91776(13) 0.0171(14) Uani 1 0
C32 C 0.13167(13) 0.3817(3) 0.88341(18) 0.0184(19) Uani 1 0
O33 O 0.15792(9) 0.3734(2) 0.86614(12) 0.0172(13) Uani 1 0
C34 C 0.10175(13) 0.4602(3) 0.85985(18) 0.0181(19) Uani 1 0
C35 C 0.07681(14) 0.4795(3) 0.8830(2) 0.024(2) Uani 1 0
C36 C 0.04952(15) 0.5518(3) 0.8631(2) 0.029(2) Uani 1 0
C37 C 0.04688(15) 0.6058(3) 0.8193(2) 0.029(2) Uani 1 0
C38 C 0.07126(16) 0.5864(3) 0.7955(2) 0.029(2) Uani 1 0
C39 C 0.09891(14) 0.5133(3) 0.8160(2) 0.024(2) Uani 1 0
O40 O 0.12606(9) 0.1629(2) 0.86960(12) 0.0169(13) Uani 1 0
C41 C 0.13382(14) 0.1656(3) 0.82914(19) 0.017(2) Uani 1 0
O42 O 0.16352(9) 0.2098(2) 0.83000(12) 0.0175(13) Uani 1 0
C43 C 0.10605(14) 0.1107(3) 0.77599(19) 0.019(2) Uani 1 0
C44 C 0.11970(15) 0.0920(3) 0.7376(2) 0.024(2) Uani 1 0
C45 C 0.09505(16) 0.0392(3) 0.6893(2) 0.029(2) Uani 1 0
C46 C 0.05616(16) 0.0068(3) 0.6778(2) 0.029(2) Uani 1 0
C47 C 0.04194(15) 0.0258(3) 0.7152(2) 0.030(2) Uani 1 0
C48 C 0.06700(15) 0.0773(3) 0.7643(2) 0.024(2) Uani 1 0
O49 O 0.16510(9) 0.06172(19) 1.07688(13) 0.0170(14) Uani 1 0
C50 C 0.15608(14) -0.0240(3) 1.08997(19) 0.021(2) Uani 1 0
C51 C 0.16397(14) -0.0983(3) 1.0588(2) 0.022(2) Uani 1 0
C52 C 0.21035(14) -0.1137(3) 1.08189(19) 0.020(2) Uani 1 0
C53 C 0.22797(16) -0.1987(3) 1.0963(2) 0.028(2) Uani 1 0
C54 C 0.27140(16) -0.2107(3) 1.1199(2) 0.032(3) Uani 1 0
C55 C 0.29659(15) -0.1367(3) 1.1289(2) 0.028(2) Uani 1 0
C56 C 0.27748(14) -0.0533(3) 1.1130(2) 0.022(2) Uani 1 0
N57 N 0.23521(11) -0.0412(2) 1.08970(15) 0.0173(17) Uani 1 0
O58 O 0.16508(9) 0.2641(2) 1.11438(12) 0.0171(14) Uani 1 0
C59 C 0.16327(16) 0.2868(4) 1.1640(2) 0.031(2) Uani 1 0
C60 C 0.20760(16) 0.2964(3) 1.2187(2) 0.028(2) Uani 1 0
C61 C 0.23139(14) 0.3757(3) 1.21575(19) 0.024(2) Uani 1 0
C62 C 0.24509(16) 0.4453(4) 1.2553(2) 0.029(2) Uani 1 0
C63 C 0.26816(17) 0.5156(4) 1.2524(2) 0.033(3) Uani 1 0
C64 C 0.27712(17) 0.5142(3) 1.2092(2) 0.033(3) Uani 1 0
C65 C 0.26226(15) 0.4450(3) 1.1697(2) 0.025(2) Uani 1 0
N66 N 0.23932(11) 0.3773(2) 1.17214(15) 0.0174(16) Uani 1 0
O67 O 0.10411(9) 0.1719(2) 0.95378(12) 0.0163(13) Uani 1 0
C68 C 0.06221(14) 0.1754(3) 0.9031(2) 0.023(2) Uani 1 0
C69 C 0.02958(14) 0.1923(3) 0.9207(2) 0.024(2) Uani 1 0
C70 C 0.03542(14) 0.2826(3) 0.9487(2) 0.025(2) Uani 1 0
C71 C 0.00484(15) 0.3501(4) 0.9218(2) 0.031(2) Uani 1 0
C72 C 0.01187(17) 0.4318(4) 0.9489(2) 0.035(3) Uani 1 0
C73 C 0.05001(17) 0.4469(4) 1.0018(2) 0.034(3) Uani 1 0
C74 C 0.07910(15) 0.3769(3) 1.0248(2) 0.025(2) Uani 1 0
N75 N 0.07261(12) 0.2963(3) 1.00049(16) 0.0220(18) Uani 1 0
C76 C 0 0.3662(6) 0.75 0.090(6) Uani 1 0
CL77 CL 0.03634(8) 0.30169(15) 0.74188(9) 0.1047(13) Uani 1 0
C78 C -0.03411(15) 0.0937(3) 0.9822(2) 0.029(2) Uani 1 0
CL79 CL -0.04616(4) 0.06801(11) 1.03596(6) 0.0421(7) Uani 1 0
CL80 CL -0.06025(5) 0.19150(10) 0.94394(7) 0.0481(8) Uani 1 0
C81 C 0.0330(2) 0.2991(4) 1.1121(3) 0.056(4) Uani 1 0
CL82 CL 0.02380(7) 0.23386(12) 1.15823(10) 0.0784(14) Uani 1 0
CL83 CL 0.06499(5) 0.39269(11) 1.15058(7) 0.0487(8) Uani 1 0
C84 C 0.13893(18) 0.3058(4) 0.6970(2) 0.043(3) Uani 1 0
CL85 CL 0.17244(5) 0.25488(13) 0.67714(7) 0.0568(8) Uani 1 0
CL86 CL 0.11850(6) 0.40834(13) 0.66177(9) 0.0717(11) Uani 1 0
H1 H 0.1025 -0.0309 0.921 0.0377 Uiso 1 0
H2 H 0.0484 -0.1296 0.8512 0.0393 Uiso 1 0
H3 H 0.0589 -0.2017 0.7846 0.0507 Uiso 1 0
H4 H 0.1236 -0.184 0.7852 0.0463 Uiso 1 0
H5 H 0.1755 -0.0841 0.8526 0.0406 Uiso 1 0
H6 H 0.1834 0.5899 0.9532 0.0369 Uiso 1 0
H7 H 0.1459 0.727 0.9259 0.0437 Uiso 1 0
H8 H 0.1016 0.7644 0.9601 0.0442 Uiso 1 0
H9 H 0.1001 0.6756 1.03 0.0428 Uiso 1 0
H10 H 0.1379 0.5398 1.0584 0.0405 Uiso 1 0
H11 H 0.0784 0.4416 0.9128 0.0364 Uiso 1 0
H12 H 0.0323 0.5649 0.8792 0.0411 Uiso 1 0
H13 H 0.0286 0.6574 0.8066 0.0393 Uiso 1 0
H14 H 0.0689 0.6243 0.7646 0.0414 Uiso 1 0
H15 H 0.1165 0.4999 0.7998 0.0354 Uiso 1 0
H16 H 0.1464 0.1163 0.7457 0.0356 Uiso 1 0
H17 H 0.1048 0.0269 0.6634 0.0395 Uiso 1 0
H18 H 0.0384 -0.0293 0.644 0.0396 Uiso 1 0
H19 H 0.015 0.0035 0.7076 0.042 Uiso 1 0
H20 H 0.0572 0.0902 0.7901 0.036 Uiso 1 0
H21 H 0.1738 -0.0346 1.1311 0.034 Uiso 1 0
H22 H 0.1267 -0.0267 1.0795 0.034 Uiso 1 0
H23 H 0.1518 -0.1528 1.0622 0.0345 Uiso 1 0
H24 H 0.1499 -0.0829 1.0184 0.0345 Uiso 1 0
H25 H 0.2096 -0.2494 1.0891 0.039 Uiso 1 0
H26 H 0.284 -0.2698 1.1306 0.0416 Uiso 1 0
H27 H 0.327 -0.1419 1.1463 0.0415 Uiso 1 0
H28 H 0.2952 -0.0018 1.1189 0.0325 Uiso 1 0
H29 H 0.1475 0.2417 1.1701 0.0417 Uiso 1 0
H30 H 0.1484 0.3425 1.1571 0.0417 Uiso 1 0
H31 H 0.2237 0.2426 1.2235 0.0393 Uiso 1 0
H32 H 0.2051 0.3019 1.2521 0.0393 Uiso 1 0
H33 H 0.2378 0.4454 1.2847 0.0387 Uiso 1 0
H34 H 0.2789 0.5639 1.281 0.0465 Uiso 1 0
H35 H 0.2929 0.5623 1.2055 0.0418 Uiso 1 0
H36 H 0.2683 0.4456 1.1391 0.0365 Uiso 1 0
H37 H 0.0608 0.2212 0.878 0.0351 Uiso 1 0
H38 H 0.0562 0.1188 0.883 0.0351 Uiso 1 0
H39 H 0.001 0.19 0.8862 0.0348 Uiso 1 0
H40 H 0.0315 0.1469 0.9466 0.0348 Uiso 1 0
H41 H -0.0212 0.3381 0.8838 0.0443 Uiso 1 0
H42 H -0.0102 0.477 0.931 0.046 Uiso 1 0
H43 H 0.0558 0.5045 1.0209 0.0447 Uiso 1 0
H44 H 0.1058 0.3869 1.0615 0.0369 Uiso 1 0
H45 H 0.0157 0.4055 0.7835 0.0824 Uiso 1 0
H46 H -0.0036 0.1013 1 0.042 Uiso 1 0
H47 H -0.0425 0.0445 0.955 0.042 Uiso 1 0
H48 H 0.0475 0.2639 1.0971 0.0615 Uiso 1 0
H49 H 0.0064 0.3188 1.0786 0.0615 Uiso 1 0
H50 H 0.155 0.3154 0.7387 0.0519 Uiso 1 0
H51 H 0.1157 0.2661 0.6882 0.0519 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'
N N 0.004 0.003 '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_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
O9 MN1 O9 83.27(11) . 8_557 no
O9 MN1 O11 91.33(12) . . no
O9 MN1 O11 79.83(11) 8_557 . no
O9 MN1 O12 83.30(12) . 8_557 no
O9 MN1 O12 91.07(11) 8_557 8_557 no
O9 MN1 O13 96.71(12) . . no
O9 MN1 O13 179.31(11) 8_557 . no
O9 MN1 O22 178.19(13) . 8_557 no
O9 MN1 O22 98.51(11) 8_557 8_557 no
O11 MN1 O12 169.94(12) . 8_557 no
O11 MN1 O13 99.48(12) . . no
O11 MN1 O22 89.31(12) . 8_557 no
O12 MN1 O13 89.61(12) 8_557 . no
O12 MN1 O22 96.32(12) 8_557 8_557 no
O13 MN1 O22 81.51(12) . 8_557 no
O9 MN2 O10 90.76(12) . . no
O9 MN2 O15 93.58(12) . . no
O9 MN2 O31 91.05(12) . . no
O9 MN2 O40 94.87(12) . . no
O9 MN2 O67 173.92(12) . . no
O10 MN2 O15 79.80(11) . . no
O10 MN2 O31 112.75(12) . . no
O10 MN2 O40 161.08(12) . . no
O10 MN2 O67 83.35(12) . . no
O15 MN2 O31 166.59(11) . . no
O15 MN2 O40 81.83(11) . . no
O15 MN2 O67 83.93(12) . . no
O31 MN2 O40 85.24(12) . . no
O31 MN2 O67 92.60(12) . . no
O40 MN2 O67 90.27(12) . . no
CL7 MN3 O9 157.06(8) . 8_557 no
CL7 MN3 O11 80.84(8) . . no
CL7 MN3 O12 84.25(9) . . no
CL7 MN3 O33 100.54(9) . 8_557 no
CL7 MN3 O42 94.85(9) . 8_557 no
O9 MN3 O11 85.95(11) 8_557 . no
O9 MN3 O12 78.41(11) 8_557 . no
O9 MN3 O33 98.09(11) 8_557 8_557 no
O9 MN3 O42 99.52(12) 8_557 8_557 no
O11 MN3 O12 95.50(12) . . no
O11 MN3 O33 89.90(12) . 8_557 no
O11 MN3 O42 173.84(12) . 8_557 no
O12 MN3 O33 173.31(12) . 8_557 no
O12 MN3 O42 88.40(12) . 8_557 no
O33 MN3 O42 86.55(12) 8_557 8_557 no
CL7 MN4 O10 90.63(9) . . no
CL7 MN4 O11 80.46(9) . . no
CL7 MN4 O15 170.36(9) . . no
CL7 MN4 O49 95.44(9) . . no
CL7 MN4 N57 92.08(10) . . no
O10 MN4 O11 93.79(12) . . no
O10 MN4 O15 84.98(12) . . no
O10 MN4 O49 82.88(12) . . no
O10 MN4 N57 174.18(13) . . no
O11 MN4 O15 91.25(12) . . no
O11 MN4 O49 174.72(13) . . no
O11 MN4 N57 91.74(13) . . no
O15 MN4 O49 92.53(12) . . no
O15 MN4 N57 93.10(13) . . no
O49 MN4 N57 91.74(13) . . no
CL7 MN5 O10 86.67(9) . . no
CL7 MN5 O12 80.86(9) . . no
CL7 MN5 O24 171.16(9) . . no
CL7 MN5 O58 94.37(10) . . no
CL7 MN5 N66 89.11(10) . . no
O10 MN5 O12 92.30(12) . . no
O10 MN5 O24 100.02(12) . . no
O10 MN5 O58 83.88(12) . . no
O10 MN5 N66 173.67(13) . . no
O12 MN5 O24 93.03(12) . . no
O12 MN5 O58 174.08(13) . . no
O12 MN5 N66 91.68(13) . . no
O24 MN5 O58 92.09(12) . . no
O24 MN5 N66 84.67(13) . . no
O58 MN5 N66 91.75(13) . . no
CL8 MN6 O10 158.28(8) . . no
CL8 MN6 O49 92.07(8) . . no
CL8 MN6 O58 101.42(8) . . no
CL8 MN6 O67 123.88(8) . . no
CL8 MN6 N75 88.29(9) . . no
O10 MN6 O49 68.78(10) . . no
O10 MN6 O58 70.92(10) . . no
O10 MN6 O67 70.95(10) . . no
O10 MN6 N75 111.67(12) . . no
O49 MN6 O58 93.65(11) . . no
O49 MN6 O67 98.10(11) . . no
O49 MN6 N75 175.15(13) . . no
O58 MN6 O67 132.41(11) . . no
O58 MN6 N75 91.02(13) . . no
O67 MN6 N75 77.72(12) . . no
MN3 CL7 MN4 76.38(3) . . no
MN3 CL7 MN5 73.83(3) . . no
MN4 CL7 MN5 71.74(3) . . no
MN1 O9 MN1 96.73(11) 8_557 . no
MN1 O9 MN2 125.59(14) 8_557 . no
MN1 O9 MN2 123.56(15) . . no
MN1 O9 MN3 87.96(10) 8_557 8_557 no
MN1 O9 MN3 96.13(11) . 8_557 no
MN2 O9 MN3 118.23(14) . 8_557 no
MN2 O10 MN4 105.59(13) . . no
MN2 O10 MN5 134.10(15) . . no
MN2 O10 MN6 99.35(12) . . no
MN4 O10 MN5 110.71(13) . . no
MN4 O10 MN6 102.27(12) . . no
MN5 O10 MN6 99.40(11) . . no
MN1 O11 MN3 106.03(13) . . no
MN1 O11 MN4 124.68(14) . . no
MN3 O11 MN4 117.54(14) . . no
MN1 O12 MN3 101.97(13) 8_557 . no
MN1 O12 MN5 128.32(15) 8_557 . no
MN3 O12 MN5 118.91(15) . . no
MN1 O13 C14 116.5(3) . . no
MN2 O15 MN4 86.44(11) . . no
MN2 O15 C14 112.0(3) . . no
MN4 O15 C14 134.9(3) . . no
MN1 O22 C23 133.2(3) 8_557 . no
MN5 O24 C23 131.6(3) . . no
MN2 O31 C32 134.6(3) . . no
MN3 O33 C32 129.8(3) 8_557 . no
MN2 O40 C41 138.2(3) . . no
MN3 O42 C41 128.1(3) 8_557 . no
MN4 O49 MN6 105.66(13) . . no
MN4 O49 C50 125.2(3) . . no
MN6 O49 C50 127.1(2) . . no
MN5 O58 MN6 104.77(12) . . no
MN5 O58 C59 128.0(3) . . no
MN6 O58 C59 127.0(3) . . no
MN2 O67 MN6 105.69(13) . . no
MN2 O67 C68 123.2(3) . . no
MN6 O67 C68 127.4(2) . . no
MN4 N57 C52 122.3(3) . . no
MN4 N57 C56 118.9(3) . . no
C52 N57 C56 118.9(4) . . no
MN5 N66 C61 123.0(3) . . no
MN5 N66 C65 117.0(3) . . no
C61 N66 C65 119.2(4) . . no
MN6 N75 C70 119.4(3) . . no
MN6 N75 C74 122.9(3) . . no
C70 N75 C74 117.7(4) . . no
O13 C14 O15 127.6(5) . . no
O13 C14 C16 116.4(4) . . no
O15 C14 C16 115.8(4) . . no
C14 C16 C17 119.8(4) . . no
C14 C16 C21 121.3(4) . . no
C17 C16 C21 118.9(4) . . no
C16 C17 C18 120.1(4) . . no
C16 C17 H1 119.6(5) . . no
C18 C17 H1 120.2(5) . . no
C17 C18 C19 118.9(4) . . no
C17 C18 H2 120.5(5) . . no
C19 C18 H2 120.6(5) . . no
C18 C19 C20 122.5(5) . . no
C18 C19 H3 118.6(6) . . no
C20 C19 H3 118.9(6) . . no
C19 C20 C21 117.6(5) . . no
C19 C20 H4 120.4(5) . . no
C21 C20 H4 122.0(5) . . no
C16 C21 C20 121.9(5) . . no
C16 C21 H5 118.5(5) . . no
C20 C21 H5 119.5(5) . . no
O22 C23 O24 125.7(4) . . no
O22 C23 C25 116.1(4) . . no
O24 C23 C25 118.2(4) . . no
C23 C25 C26 121.2(4) . . no
C23 C25 C30 120.2(4) . . no
C26 C25 C30 118.5(4) . . no
C25 C26 C27 120.3(4) . . no
C25 C26 H6 119.6(5) . . no
C27 C26 H6 120.1(5) . . no
C26 C27 C28 120.0(5) . . no
C26 C27 H7 120.8(5) . . no
C28 C27 H7 119.2(5) . . no
C27 C28 C29 120.3(5) . . no
C27 C28 H8 119.5(5) . . no
C29 C28 H8 120.1(5) . . no
C28 C29 C30 119.9(5) . . no
C28 C29 H9 119.5(5) . . no
C30 C29 H9 120.6(5) . . no
C25 C30 C29 120.8(5) . . no
C25 C30 H10 119.1(5) . . no
C29 C30 H10 120.1(5) . . no
O31 C32 O33 126.3(4) . . no
O31 C32 C34 117.3(4) . . no
O33 C32 C34 116.4(4) . . no
C32 C34 C35 118.8(4) . . no
C32 C34 C39 121.2(4) . . no
C35 C34 C39 119.9(4) . . no
C34 C35 C36 120.3(4) . . no
C34 C35 H11 119.6(4) . . no
C36 C35 H11 120.0(5) . . no
C35 C36 C37 119.8(4) . . no
C35 C36 H12 120.1(5) . . no
C37 C36 H12 120.1(5) . . no
C36 C37 C38 120.2(4) . . no
C36 C37 H13 119.4(5) . . no
C38 C37 H13 120.4(5) . . no
C37 C38 C39 119.8(4) . . no
C37 C38 H14 119.5(5) . . no
C39 C38 H14 120.7(5) . . no
C34 C39 C38 119.9(4) . . no
C34 C39 H15 120.0(4) . . no
C38 C39 H15 120.1(5) . . no
O40 C41 O42 125.9(4) . . no
O40 C41 C43 117.4(4) . . no
O42 C41 C43 116.7(4) . . no
C41 C43 C44 119.5(4) . . no
C41 C43 C48 121.0(4) . . no
C44 C43 C48 119.5(4) . . no
C43 C44 C45 120.2(4) . . no
C43 C44 H16 118.7(4) . . no
C45 C44 H16 121.0(5) . . no
C44 C45 C46 119.9(4) . . no
C44 C45 H17 119.3(5) . . no
C46 C45 H17 120.7(5) . . no
C45 C46 C47 120.5(4) . . no
C45 C46 H18 120.9(5) . . no
C47 C46 H18 118.6(5) . . no
C46 C47 C48 119.7(4) . . no
C46 C47 H19 121.0(5) . . no
C48 C47 H19 119.3(5) . . no
C43 C48 C47 120.1(4) . . no
C43 C48 H20 120.2(5) . . no
C47 C48 H20 119.7(5) . . no
O49 C50 C51 112.7(3) . . no
O49 C50 H21 109.5(4) . . no
O49 C50 H22 109.9(4) . . no
C51 C50 H21 108.2(4) . . no
C51 C50 H22 108.8(4) . . no
H21 C50 H22 107.7(4) . . no
C50 C51 C52 113.1(4) . . no
C50 C51 H23 109.4(4) . . no
C50 C51 H24 108.2(4) . . no
C52 C51 H23 108.6(4) . . no
C52 C51 H24 108.9(4) . . no
H23 C51 H24 108.4(4) . . no
N57 C52 C51 118.0(4) . . no
N57 C52 C53 120.6(4) . . no
C51 C52 C53 121.4(4) . . no
C52 C53 C54 120.3(4) . . no
C52 C53 H25 119.4(5) . . no
C54 C53 H25 120.3(5) . . no
C53 C54 C55 118.8(5) . . no
C53 C54 H26 120.8(5) . . no
C55 C54 H26 120.4(5) . . no
C54 C55 C56 118.9(4) . . no
C54 C55 H27 121.4(5) . . no
C56 C55 H27 119.7(5) . . no
N57 C56 C55 122.5(4) . . no
N57 C56 H28 119.0(4) . . no
C55 C56 H28 118.5(4) . . no
O58 C59 C60 112.3(4) . . no
O58 C59 H29 109.3(4) . . no
O58 C59 H30 109.2(4) . . no
C60 C59 H29 109.5(5) . . no
C60 C59 H30 108.3(4) . . no
H29 C59 H30 108.1(5) . . no
C59 C60 C61 112.3(4) . . no
C59 C60 H31 108.5(4) . . no
C59 C60 H32 109.7(4) . . no
C61 C60 H31 109.3(4) . . no
C61 C60 H32 109.3(4) . . no
H31 C60 H32 107.5(5) . . no
N66 C61 C60 117.4(4) . . no
N66 C61 C62 120.0(4) . . no
C60 C61 C62 122.6(4) . . no
C61 C62 C63 120.9(4) . . no
C61 C62 H33 119.4(5) . . no
C63 C62 H33 119.6(5) . . no
C62 C63 C64 118.0(4) . . no
C62 C63 H34 121.5(5) . . no
C64 C63 H34 120.4(5) . . no
C63 C64 C65 119.8(5) . . no
C63 C64 H35 120.4(5) . . no
C65 C64 H35 119.8(5) . . no
N66 C65 C64 122.0(4) . . no
N66 C65 H36 119.1(4) . . no
C64 C65 H36 118.9(5) . . no
O67 C68 C69 109.7(4) . . no
O67 C68 H37 109.8(4) . . no
O67 C68 H38 108.7(4) . . no
C69 C68 H37 110.4(4) . . no
C69 C68 H38 109.7(4) . . no
H37 C68 H38 108.5(4) . . no
C68 C69 C70 112.3(4) . . no
C68 C69 H39 109.1(4) . . no
C68 C69 H40 110.2(4) . . no
C70 C69 H39 108.0(4) . . no
C70 C69 H40 109.4(4) . . no
H39 C69 H40 107.8(4) . . no
N75 C70 C69 116.8(4) . . no
N75 C70 C71 121.6(5) . . no
C69 C70 C71 121.6(4) . . no
C70 C71 C72 119.3(5) . . no
C70 C71 H41 119.0(5) . . no
C72 C71 H41 121.7(5) . . no
C71 C72 C73 119.7(5) . . no
C71 C72 H42 118.7(6) . . no
C73 C72 H42 121.7(6) . . no
C72 C73 C74 117.3(5) . . no
C72 C73 H43 120.6(5) . . no
C74 C73 H43 122.1(5) . . no
N75 C74 C73 124.4(5) . . no
N75 C74 H44 117.7(5) . . no
C73 C74 H44 117.9(5) . . no
CL77 C76 CL77 113.3(5) . 3_556 no
CL77 C76 CL77 113.3(5) 3_556 . no
CL77 C76 H45 109.42(10) . 3_556 no
CL77 C76 H45 109.42(10) 3_556 . no
CL77 C76 H45 109.31(9) . . no
CL77 C76 H45 109.31(9) 3_556 3_556 no
CL77 C76 H45 109.31(9) . . no
CL77 C76 H45 109.31(9) 3_556 3_556 no
H45 C76 H45 105.8(9) . 3_556 no
H45 C76 H45 105.8(9) 3_556 . no
CL79 C78 CL80 111.5(3) . . no
CL79 C78 H46 110.1(4) . . no
CL79 C78 H47 110.0(4) . . no
CL80 C78 H46 109.1(4) . . no
CL80 C78 H47 109.3(4) . . no
H46 C78 H47 106.8(4) . . no
CL82 C81 CL83 109.8(3) . . no
CL82 C81 H48 110.5(5) . . no
CL82 C81 H49 111.0(6) . . no
CL83 C81 H48 109.2(6) . . no
CL83 C81 H49 110.0(5) . . no
H48 C81 H49 106.2(6) . . no
CL85 C84 CL86 112.5(3) . . no
CL85 C84 H50 109.0(4) . . no
CL85 C84 H51 109.4(5) . . no
CL86 C84 H50 109.1(5) . . no
CL86 C84 H51 109.6(4) . . no
H50 C84 H51 107.1(5) . . no
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 O9 1.911(3) . no
MN1 O9 2.311(3) 8_557 no
MN1 O11 1.918(3) . no
MN1 O12 1.909(3) 8_557 no
MN1 O13 2.225(3) . no
MN1 O22 1.952(3) 8_557 no
MN2 O9 1.852(3) . no
MN2 O10 1.965(3) . no
MN2 O15 2.359(3) . no
MN2 O31 2.096(3) . no
MN2 O40 2.044(3) . no
MN2 O67 1.890(3) . no
MN3 CL7 2.6282(12) . no
MN3 O9 2.088(3) 8_557 no
MN3 O11 1.912(3) . no
MN3 O12 1.923(3) . no
MN3 O33 1.962(3) 8_557 no
MN3 O42 1.946(3) 8_557 no
MN4 CL7 2.6480(12) . no
MN4 O10 1.942(3) . no
MN4 O11 1.903(3) . no
MN4 O15 2.181(3) . no
MN4 O49 1.884(3) . no
MN4 N57 2.097(4) . no
MN5 CL7 2.7899(13) . no
MN5 O10 1.934(3) . no
MN5 O12 1.859(3) . no
MN5 O24 2.118(3) . no
MN5 O58 1.895(3) . no
MN5 N66 2.100(4) . no
MN6 CL8 2.4241(12) . no
MN6 O10 2.261(3) . no
MN6 O49 2.222(3) . no
MN6 O58 2.148(3) . no
MN6 O67 2.154(3) . no
MN6 N75 2.329(4) . no
CL77 C76 1.753(5) . no
CL77 C76 1.753(5) 3_556 no
CL79 C78 1.772(5) . no
CL80 C78 1.754(5) . no
CL82 C81 1.751(7) . no
CL83 C81 1.768(7) . no
CL85 C84 1.756(6) . no
CL86 C84 1.748(6) . no
O13 C14 1.238(5) . no
O15 C14 1.223(5) . no
O22 C23 1.274(5) . no
O24 C23 1.250(5) . no
O31 C32 1.249(5) . no
O31 C32 1.249(5) . no
O33 C32 1.281(5) . no
O40 C41 1.269(5) . no
O42 C41 1.266(5) . no
O49 C50 1.413(5) . no
O58 C59 1.419(5) . no
O67 C68 1.422(5) . no
N57 C52 1.359(6) . no
N57 C56 1.346(5) . no
N66 C61 1.356(6) . no
N66 C65 1.341(6) . no
N75 C70 1.360(6) . no
N75 C74 1.331(6) . no
C14 C16 1.544(6) . no
C16 C17 1.386(6) . no
C16 C21 1.405(6) . no
C17 C18 1.420(7) . no
C17 H1 0.961(5) . no
C18 C19 1.342(7) . no
C18 H2 0.962(5) . no
C19 C20 1.424(7) . no
C19 H3 0.973(5) . no
C20 C21 1.360(7) . no
C20 H4 0.970(5) . no
C21 H5 0.963(5) . no
C23 C25 1.494(6) . no
C25 C26 1.397(6) . no
C25 C30 1.390(6) . no
C26 C27 1.380(7) . no
C26 H6 0.966(5) . no
C27 C28 1.379(7) . no
C27 H7 0.963(5) . no
C28 C29 1.376(7) . no
C28 H8 0.962(5) . no
C29 C30 1.376(7) . no
C29 H9 0.967(5) . no
C30 H10 0.954(5) . no
C32 C34 1.500(6) . no
C34 C35 1.388(6) . no
C34 C39 1.384(6) . no
C35 C36 1.375(6) . no
C35 H11 0.960(5) . no
C36 C37 1.391(7) . no
C36 H12 0.960(5) . no
C37 C38 1.382(7) . no
C37 H13 0.959(5) . no
C38 C39 1.391(7) . no
C38 H14 0.976(5) . no
C39 H15 0.975(5) . no
C41 C43 1.493(6) . no
C43 C44 1.398(6) . no
C43 C48 1.390(6) . no
C44 C45 1.377(6) . no
C44 H16 0.959(4) . no
C45 C46 1.381(7) . no
C45 H17 0.960(5) . no
C46 C47 1.392(7) . no
C46 H18 0.961(5) . no
C47 C48 1.382(7) . no
C47 H19 0.960(5) . no
C48 H20 0.957(5) . no
C50 C51 1.512(6) . no
C50 H21 0.961(4) . no
C50 H22 0.961(4) . no
C51 C52 1.492(6) . no
C51 H23 0.956(4) . no
C51 H24 0.956(5) . no
C52 C53 1.384(6) . no
C53 C54 1.383(7) . no
C53 H25 0.963(5) . no
C54 C55 1.379(7) . no
C54 H26 0.967(5) . no
C55 C56 1.382(7) . no
C55 H27 0.960(5) . no
C56 H28 0.966(5) . no
C59 C60 1.523(7) . no
C59 H29 0.958(5) . no
C59 H30 0.958(5) . no
C60 C61 1.498(7) . no
C60 H31 0.965(5) . no
C60 H32 0.958(4) . no
C61 C62 1.381(7) . no
C62 C63 1.376(7) . no
C62 H33 0.964(4) . no
C63 C64 1.371(7) . no
C63 H34 0.976(5) . no
C64 C65 1.374(7) . no
C64 H35 0.960(5) . no
C65 H36 0.961(4) . no
C68 C69 1.526(6) . no
C68 H37 0.947(5) . no
C68 H38 0.965(5) . no
C69 C70 1.505(7) . no
C69 H39 0.969(4) . no
C69 H40 0.951(5) . no
C70 C71 1.395(7) . no
C71 C72 1.374(8) . no
C71 H41 0.982(5) . no
C72 C73 1.394(8) . no
C72 H42 0.968(5) . no
C73 C74 1.385(7) . no
C73 H43 0.967(5) . no
C74 H44 0.971(5) . no
C76 H45 0.972(6) . no
C76 H45 0.972(6) 3_556 no
C78 H46 0.966(5) . no
C78 H47 0.967(5) . no
C81 H48 0.977(6) . no
C81 H49 0.963(7) . no
C84 H50 0.968(5) . no
C84 H51 0.960(6) . no
