#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328876.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_4328876
loop_
_publ_author_name
'Siou-Yin Chen'
'Christopher C. Beedle'
'Pei-Rung Gan'
'Gene-Hsian Lee'
'Stephen Hill'
'En-Che Yang'
_publ_section_title
;
 Half-Integer Spin Heptanuclear Single-Molecule Magnet with an Unusual
 MnIII6MnII Exchange-Coupled Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4448
_journal_page_last               4457
_journal_paper_doi               10.1021/ic2019154
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C70 H94 Cl10 Mn7 N6 O27'
_chemical_formula_weight         2190.59
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 100.9372(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9810(8)
_cell_length_b                   22.1533(12)
_cell_length_c                   13.1267(7)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.30
_cell_volume                     4277.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32721
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2234
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+11.5786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                7287
_reflns_number_total             9819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019154_si_002.cif
_cod_data_source_block           ic15432
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4328876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 1.5000 0.01701(19) Uani 1 2 d S . .
Mn2 Mn 0.69177(4) 0.56865(3) 1.55822(5) 0.01888(15) Uani 1 1 d . . .
Mn3 Mn 0.51341(4) 0.64215(3) 1.45139(5) 0.01750(15) Uani 1 1 d . . .
Mn4 Mn 0.32555(4) 0.56842(3) 1.36623(5) 0.01904(15) Uani 1 1 d . . .
O1 O 0.7802(2) 0.59746(14) 1.6637(2) 0.0280(7) Uani 1 1 d . . .
O2 O 0.59455(19) 0.55658(12) 1.4364(2) 0.0183(6) Uani 1 1 d . . .
O3 O 0.7397(2) 0.48508(13) 1.5568(2) 0.0253(7) Uani 1 1 d . . .
O4 O 0.5650(2) 0.70040(13) 1.3797(2) 0.0234(6) Uani 1 1 d . . .
O5 O 0.43439(19) 0.58715(12) 1.5116(2) 0.0191(6) Uani 1 1 d . . .
O6 O 0.6166(2) 0.63724(13) 1.5707(2) 0.0227(6) Uani 1 1 d . . .
O7 O 0.2380(2) 0.62692(14) 1.3650(2) 0.0274(7) Uani 1 1 d . . .
O8 O 0.39381(19) 0.49344(12) 1.3596(2) 0.0192(6) Uani 1 1 d . . .
O9 O 0.4222(2) 0.62414(13) 1.3317(2) 0.0232(7) Uani 1 1 d . . .
N1 N 0.7774(2) 0.57614(16) 1.4400(3) 0.0233(8) Uani 1 1 d . . .
N2 N 0.4712(2) 0.70755(15) 1.5594(3) 0.0212(8) Uani 1 1 d . . .
N3 N 0.3016(2) 0.56147(15) 1.1976(3) 0.0214(8) Uani 1 1 d . . .
C1 C 0.8704(3) 0.59812(19) 1.6636(4) 0.0278(10) Uani 1 1 d . . .
C2 C 0.9304(3) 0.5859(2) 1.7559(4) 0.0389(13) Uani 1 1 d . . .
H2 H 0.9074 0.5771 1.8169 0.047 Uiso 1 1 calc R . .
C3 C 1.0230(4) 0.5864(2) 1.7595(5) 0.0457(15) Uani 1 1 d . . .
H3 H 1.0636 0.5783 1.8229 0.055 Uiso 1 1 calc R . .
C4 C 1.0568(4) 0.5988(2) 1.6709(5) 0.0463(15) Uani 1 1 d . . .
H4 H 1.1205 0.5985 1.6729 0.056 Uiso 1 1 calc R . .
C5 C 0.9978(3) 0.6116(2) 1.5795(5) 0.0388(13) Uani 1 1 d . . .
H5 H 1.0214 0.6202 1.5189 0.047 Uiso 1 1 calc R . .
C6 C 0.9050(3) 0.6121(2) 1.5744(4) 0.0298(10) Uani 1 1 d . . .
C7 C 0.8417(3) 0.6266(2) 1.4739(4) 0.0291(10) Uani 1 1 d . . .
H7A H 0.8069 0.6636 1.4829 0.035 Uiso 1 1 calc R . .
H7B H 0.8778 0.6347 1.4195 0.035 Uiso 1 1 calc R . .
C8 C 0.7110(3) 0.5906(2) 1.3457(3) 0.0252(9) Uani 1 1 d . . .
H8A H 0.7385 0.5839 1.2837 0.030 Uiso 1 1 calc R . .
H8B H 0.6932 0.6336 1.3468 0.030 Uiso 1 1 calc R . .
C9 C 0.6280(3) 0.5509(2) 1.3401(3) 0.0243(9) Uani 1 1 d . . .
H9A H 0.5802 0.5634 1.2810 0.029 Uiso 1 1 calc R . .
H9B H 0.6441 0.5084 1.3293 0.029 Uiso 1 1 calc R . .
C10 C 0.8247(3) 0.5178(2) 1.4306(4) 0.0269(10) Uani 1 1 d . . .
H10A H 0.8883 0.5259 1.4238 0.032 Uiso 1 1 calc R . .
H10B H 0.7942 0.4966 1.3672 0.032 Uiso 1 1 calc R . .
C11 C 0.8243(3) 0.4775(2) 1.5247(4) 0.0284(10) Uani 1 1 d . . .
H11A H 0.8324 0.4347 1.5063 0.034 Uiso 1 1 calc R . .
H11B H 0.8748 0.4888 1.5817 0.034 Uiso 1 1 calc R . .
C12 C 0.5969(3) 0.75412(19) 1.4207(3) 0.0235(9) Uani 1 1 d . . .
C13 C 0.6795(3) 0.7756(2) 1.4025(3) 0.0280(10) Uani 1 1 d . . .
H13 H 0.7142 0.7520 1.3639 0.034 Uiso 1 1 calc R . .
C14 C 0.7116(3) 0.8321(2) 1.4408(4) 0.0344(12) Uani 1 1 d . . .
H14 H 0.7678 0.8469 1.4276 0.041 Uiso 1 1 calc R . .
C15 C 0.6622(4) 0.8659(2) 1.4971(4) 0.0380(13) Uani 1 1 d . . .
H15 H 0.6848 0.9038 1.5242 0.046 Uiso 1 1 calc R . .
C16 C 0.5802(4) 0.8452(2) 1.5149(4) 0.0338(11) Uani 1 1 d . . .
H16 H 0.5462 0.8695 1.5535 0.041 Uiso 1 1 calc R . .
C17 C 0.5457(3) 0.78957(19) 1.4777(3) 0.0256(10) Uani 1 1 d . . .
C18 C 0.4578(3) 0.76564(19) 1.5017(3) 0.0247(10) Uani 1 1 d . . .
H18A H 0.4319 0.7958 1.5437 0.030 Uiso 1 1 calc R . .
H18B H 0.4137 0.7596 1.4361 0.030 Uiso 1 1 calc R . .
C19 C 0.3858(3) 0.68057(19) 1.5777(3) 0.0235(9) Uani 1 1 d . . .
H19A H 0.3368 0.6881 1.5170 0.028 Uiso 1 1 calc R . .
H19B H 0.3681 0.6996 1.6392 0.028 Uiso 1 1 calc R . .
C20 C 0.3974(3) 0.61327(19) 1.5952(3) 0.0229(9) Uani 1 1 d . . .
H20A H 0.4389 0.6056 1.6622 0.028 Uiso 1 1 calc R . .
H20B H 0.3379 0.5946 1.5980 0.028 Uiso 1 1 calc R . .
C21 C 0.5413(3) 0.7112(2) 1.6565(3) 0.0260(10) Uani 1 1 d . . .
H21A H 0.5212 0.6871 1.7115 0.031 Uiso 1 1 calc R . .
H21B H 0.5478 0.7537 1.6801 0.031 Uiso 1 1 calc R . .
C22 C 0.6327(3) 0.68784(19) 1.6391(3) 0.0224(9) Uani 1 1 d . . .
H22A H 0.6652 0.7199 1.6083 0.027 Uiso 1 1 calc R . .
H22B H 0.6707 0.6756 1.7061 0.027 Uiso 1 1 calc R . .
C23 C 0.2146(3) 0.6666(2) 1.2857(4) 0.0269(10) Uani 1 1 d . . .
C24 C 0.2099(3) 0.7277(2) 1.3087(4) 0.0324(11) Uani 1 1 d . . .
H24 H 0.2232 0.7411 1.3787 0.039 Uiso 1 1 calc R . .
C25 C 0.1858(3) 0.7688(2) 1.2291(5) 0.0406(13) Uani 1 1 d . . .
H25 H 0.1833 0.8105 1.2447 0.049 Uiso 1 1 calc R . .
C26 C 0.1654(4) 0.7498(2) 1.1269(5) 0.0440(14) Uani 1 1 d . . .
H26 H 0.1479 0.7782 1.0727 0.053 Uiso 1 1 calc R . .
C27 C 0.1706(3) 0.6897(2) 1.1045(4) 0.0368(12) Uani 1 1 d . . .
H27 H 0.1571 0.6770 1.0341 0.044 Uiso 1 1 calc R . .
C28 C 0.1951(3) 0.6467(2) 1.1823(4) 0.0293(10) Uani 1 1 d . . .
C29 C 0.2062(3) 0.5817(2) 1.1570(4) 0.0299(10) Uani 1 1 d . . .
H29A H 0.1915 0.5760 1.0808 0.036 Uiso 1 1 calc R . .
H29B H 0.1635 0.5569 1.1883 0.036 Uiso 1 1 calc R . .
C30 C 0.3138(3) 0.49585(19) 1.1816(3) 0.0262(10) Uani 1 1 d . . .
H30A H 0.3204 0.4883 1.1091 0.031 Uiso 1 1 calc R . .
H30B H 0.2597 0.4735 1.1944 0.031 Uiso 1 1 calc R . .
C31 C 0.3982(3) 0.4739(2) 1.2560(3) 0.0252(10) Uani 1 1 d . . .
H31A H 0.4015 0.4293 1.2537 0.030 Uiso 1 1 calc R . .
H31B H 0.4534 0.4905 1.2351 0.030 Uiso 1 1 calc R . .
C32 C 0.3689(3) 0.5977(2) 1.1539(3) 0.0265(10) Uani 1 1 d . . .
H32A H 0.3385 0.6165 1.0881 0.032 Uiso 1 1 calc R . .
H32B H 0.4173 0.5707 1.1384 0.032 Uiso 1 1 calc R . .
C33 C 0.4117(3) 0.6469(2) 1.2290(3) 0.0238(9) Uani 1 1 d . . .
H33A H 0.4716 0.6585 1.2138 0.029 Uiso 1 1 calc R . .
H33B H 0.3722 0.6831 1.2211 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.30841(11) 0.57195(8) 0.86208(10) 0.0566(4) Uani 1 1 d D . .
O10 O 0.2744(3) 0.5760(2) 0.7556(3) 0.0615(13) Uani 1 1 d D A .
O11 O 0.2757(6) 0.5272(4) 0.9070(6) 0.159(4) Uani 1 1 d D A .
O12 O 0.2491(7) 0.6181(4) 0.9076(8) 0.097(3) Uiso 0.60 1 d PD A 1
O13 O 0.3898(6) 0.5962(5) 0.8945(7) 0.084(3) Uiso 0.60 1 d PD A 1
O12' O 0.3297(10) 0.6270(6) 0.9048(11) 0.084(4) Uiso 0.40 1 d PD A 2
O13' O 0.3987(10) 0.5422(8) 0.8707(13) 0.106(5) Uiso 0.40 1 d PD A 2
C34 C 1.1018(5) 0.4323(3) 1.8414(5) 0.0624(18) Uani 1 1 d . . .
H34A H 1.1437 0.3974 1.8544 0.075 Uiso 0.67 1 calc PR B 1
H34B H 1.1363 0.4667 1.8200 0.075 Uiso 0.67 1 calc PR B 1
H34C H 1.1192 0.4754 1.8392 0.075 Uiso 0.33 1 d PR B 2
H34D H 1.1559 0.4070 1.8398 0.075 Uiso 0.33 1 d PR B 2
Cl2 Cl 1.01319(11) 0.41423(7) 1.73872(13) 0.0539(4) Uani 1 1 d . C .
Cl3 Cl 1.0683(2) 0.45083(17) 1.9547(3) 0.0774(9) Uiso 0.67 1 d P C 1
Cl3' Cl 1.0545(5) 0.4177(4) 1.9577(6) 0.095(2) Uiso 0.33 1 d P C 2
C35 C 0.9607(4) 0.7485(3) 1.7508(5) 0.0543(16) Uani 1 1 d . . .
H35A H 1.0059 0.7794 1.7404 0.065 Uiso 1 1 calc R . .
H35B H 0.9786 0.7098 1.7228 0.065 Uiso 1 1 calc R . .
Cl4 Cl 0.96170(19) 0.74049(10) 1.88407(18) 0.0958(7) Uani 1 1 d . . .
Cl5 Cl 0.85381(12) 0.76965(8) 1.6832(2) 0.0900(7) Uani 1 1 d . . .
O14 O 0.4875(11) 0.4858(7) 0.9362(10) 0.138(6) Uani 0.50 1 d P . 1
H14A H 0.4350 0.5047 0.8985 0.206 Uiso 0.50 1 d PR . 1
H14B H 0.5161 0.5029 0.9979 0.206 Uiso 0.50 1 d PR . 1
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
O2 Mn1 O2 180.000(1) 3_668 .
O2 Mn1 O5 81.48(10) 3_668 3_668
O2 Mn1 O5 98.52(10) . 3_668
O2 Mn1 O5 98.52(10) 3_668 .
O2 Mn1 O5 81.48(10) . .
O5 Mn1 O5 180.000(1) 3_668 .
O2 Mn1 O8 82.13(10) 3_668 .
O2 Mn1 O8 97.87(10) . .
O5 Mn1 O8 98.43(10) 3_668 .
O5 Mn1 O8 81.57(10) . .
O2 Mn1 O8 97.87(10) 3_668 3_668
O2 Mn1 O8 82.13(10) . 3_668
O5 Mn1 O8 81.57(10) 3_668 3_668
O5 Mn1 O8 98.43(10) . 3_668
O8 Mn1 O8 180.000(1) . 3_668
O2 Mn1 Mn2 36.83(7) 3_668 3_668
O2 Mn1 Mn2 143.17(7) . 3_668
O5 Mn1 Mn2 87.64(7) 3_668 3_668
O5 Mn1 Mn2 92.36(7) . 3_668
O8 Mn1 Mn2 45.34(7) . 3_668
O8 Mn1 Mn2 134.66(7) 3_668 3_668
O2 Mn1 Mn3 44.90(7) 3_668 3_668
O2 Mn1 Mn3 135.10(7) . 3_668
O5 Mn1 Mn3 36.60(7) 3_668 3_668
O5 Mn1 Mn3 143.40(7) . 3_668
O8 Mn1 Mn3 92.23(7) . 3_668
O8 Mn1 Mn3 87.77(7) 3_668 3_668
Mn2 Mn1 Mn3 59.902(16) 3_668 3_668
O2 Mn1 Mn3 135.10(7) 3_668 .
O2 Mn1 Mn3 44.90(7) . .
O5 Mn1 Mn3 143.40(7) 3_668 .
O5 Mn1 Mn3 36.60(7) . .
O8 Mn1 Mn3 87.77(7) . .
O8 Mn1 Mn3 92.23(7) 3_668 .
Mn2 Mn1 Mn3 120.098(16) 3_668 .
Mn3 Mn1 Mn3 180.0 3_668 .
O2 Mn1 Mn4 92.27(7) 3_668 3_668
O2 Mn1 Mn4 87.73(7) . 3_668
O5 Mn1 Mn4 45.26(7) 3_668 3_668
O5 Mn1 Mn4 134.74(7) . 3_668
O8 Mn1 Mn4 143.64(7) . 3_668
O8 Mn1 Mn4 36.36(7) 3_668 3_668
Mn2 Mn1 Mn4 120.076(16) 3_668 3_668
Mn3 Mn1 Mn4 60.641(16) 3_668 3_668
Mn3 Mn1 Mn4 119.359(16) . 3_668
O1 Mn2 O6 90.68(13) . .
O1 Mn2 O2 167.42(13) . .
O6 Mn2 O2 79.66(12) . .
O1 Mn2 O3 96.91(14) . .
O6 Mn2 O3 163.46(13) . .
O2 Mn2 O3 94.51(12) . .
O1 Mn2 N1 94.10(14) . .
O6 Mn2 N1 115.54(13) . .
O2 Mn2 N1 82.98(13) . .
O3 Mn2 N1 78.66(13) . .
O1 Mn2 O8 104.00(12) . 3_668
O6 Mn2 O8 92.62(12) . 3_668
O2 Mn2 O8 84.64(11) . 3_668
O3 Mn2 O8 71.32(11) . 3_668
N1 Mn2 O8 146.39(12) . 3_668
O1 Mn2 Mn4 100.59(10) . 3_668
O6 Mn2 Mn4 129.67(10) . 3_668
O2 Mn2 Mn4 91.81(8) . 3_668
O3 Mn2 Mn4 34.38(9) . 3_668
N1 Mn2 Mn4 112.35(9) . 3_668
O8 Mn2 Mn4 37.05(7) 3_668 3_668
O4 Mn3 O9 91.72(13) . .
O4 Mn3 O5 167.97(13) . .
O9 Mn3 O5 79.09(12) . .
O4 Mn3 O6 95.82(13) . .
O9 Mn3 O6 164.25(13) . .
O5 Mn3 O6 95.00(12) . .
O4 Mn3 N2 93.85(13) . .
O9 Mn3 N2 114.66(13) . .
O5 Mn3 N2 83.13(12) . .
O6 Mn3 N2 78.67(12) . .
O4 Mn3 O2 104.77(12) . .
O9 Mn3 O2 93.73(12) . .
O5 Mn3 O2 83.75(11) . .
O6 Mn3 O2 70.99(11) . .
N2 Mn3 O2 145.61(11) . .
O4 Mn3 Mn1 145.98(10) . .
O9 Mn3 Mn1 84.13(9) . .
O5 Mn3 Mn1 41.49(8) . .
O6 Mn3 Mn1 81.89(8) . .
N2 Mn3 Mn1 118.58(9) . .
O2 Mn3 Mn1 42.28(7) . .
O7 Mn4 O3 90.36(13) . 3_668
O7 Mn4 O8 166.43(13) . .
O3 Mn4 O8 79.85(12) 3_668 .
O7 Mn4 O9 96.17(13) . .
O3 Mn4 O9 160.96(13) 3_668 .
O8 Mn4 O9 96.08(12) . .
O7 Mn4 N3 93.52(14) . .
O3 Mn4 N3 118.97(14) 3_668 .
O8 Mn4 N3 83.22(12) . .
O9 Mn4 N3 78.56(12) . .
O7 Mn4 O5 105.76(12) . .
O3 Mn4 O5 91.48(12) 3_668 .
O8 Mn4 O5 84.03(11) . .
O9 Mn4 O5 69.55(11) . .
N3 Mn4 O5 144.03(12) . .
O7 Mn4 Mn2 124.57(10) . 3_668
O3 Mn4 Mn2 35.38(9) 3_668 3_668
O8 Mn4 Mn2 44.60(8) . 3_668
O9 Mn4 Mn2 138.51(9) . 3_668
N3 Mn4 Mn2 103.81(9) . 3_668
O5 Mn4 Mn2 90.02(7) . 3_668
C1 O1 Mn2 125.5(3) . .
C9 O2 Mn2 113.3(2) . .
C9 O2 Mn1 130.0(2) . .
Mn2 O2 Mn1 101.67(12) . .
C9 O2 Mn3 115.1(2) . .
Mn2 O2 Mn3 98.13(11) . .
Mn1 O2 Mn3 92.83(10) . .
C11 O3 Mn4 130.5(3) . 3_668
C11 O3 Mn2 117.3(3) . .
Mn4 O3 Mn2 110.24(14) 3_668 .
C12 O4 Mn3 124.1(3) . .
C20 O5 Mn3 113.9(2) . .
C20 O5 Mn1 130.6(2) . .
Mn3 O5 Mn1 101.91(12) . .
C20 O5 Mn4 112.9(2) . .
Mn3 O5 Mn4 99.46(12) . .
Mn1 O5 Mn4 92.30(10) . .
C22 O6 Mn2 130.1(2) . .
C22 O6 Mn3 117.9(2) . .
Mn2 O6 Mn3 111.02(14) . .
C23 O7 Mn4 122.8(3) . .
C31 O8 Mn4 114.4(2) . .
C31 O8 Mn1 131.0(2) . .
Mn4 O8 Mn1 101.97(12) . .
C31 O8 Mn2 113.3(2) . 3_668
Mn4 O8 Mn2 98.34(12) . 3_668
Mn1 O8 Mn2 91.48(10) . 3_668
C33 O9 Mn3 129.6(3) . .
C33 O9 Mn4 118.4(2) . .
Mn3 O9 Mn4 111.89(14) . .
C8 N1 C7 112.6(3) . .
C8 N1 C10 112.1(4) . .
C7 N1 C10 112.7(3) . .
C8 N1 Mn2 102.7(3) . .
C7 N1 Mn2 106.1(3) . .
C10 N1 Mn2 110.1(3) . .
C19 N2 C18 113.3(3) . .
C19 N2 C21 112.1(3) . .
C18 N2 C21 113.1(3) . .
C19 N2 Mn3 101.7(2) . .
C18 N2 Mn3 105.6(2) . .
C21 N2 Mn3 110.2(3) . .
C32 N3 C30 111.3(4) . .
C32 N3 C29 111.9(3) . .
C30 N3 C29 112.2(3) . .
C32 N3 Mn4 111.1(2) . .
C30 N3 Mn4 102.2(2) . .
C29 N3 Mn4 107.6(3) . .
O1 C1 C2 118.5(5) . .
O1 C1 C6 122.1(4) . .
C2 C1 C6 119.4(5) . .
C3 C2 C1 120.5(6) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.0(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.8(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.2(6) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.1(5) . .
C5 C6 C7 120.3(5) . .
C1 C6 C7 120.5(4) . .
N1 C7 C6 111.5(4) . .
N1 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N1 C8 C9 109.4(3) . .
N1 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
O2 C9 C8 108.9(3) . .
O2 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
O2 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N1 C10 C11 111.5(4) . .
N1 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
N1 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
O3 C11 C10 108.1(3) . .
O3 C11 H11A 110.1 . .
C10 C11 H11A 110.1 . .
O3 C11 H11B 110.1 . .
C10 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
O4 C12 C13 119.4(4) . .
O4 C12 C17 120.9(4) . .
C13 C12 C17 119.6(4) . .
C12 C13 C14 120.1(5) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 120.0(5) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.3(5) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 121.4(5) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C12 118.6(4) . .
C16 C17 C18 121.3(4) . .
C12 C17 C18 120.1(4) . .
N2 C18 C17 111.8(3) . .
N2 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
N2 C18 H18B 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
N2 C19 C20 110.3(3) . .
N2 C19 H19A 109.6 . .
C20 C19 H19A 109.6 . .
N2 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
O5 C20 C19 109.2(3) . .
O5 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
O5 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.3 . .
N2 C21 C22 111.2(3) . .
N2 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N2 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O6 C22 C21 108.2(3) . .
O6 C22 H22A 110.1 . .
C21 C22 H22A 110.1 . .
O6 C22 H22B 110.1 . .
C21 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
O7 C23 C24 118.7(4) . .
O7 C23 C28 121.0(4) . .
C24 C23 C28 120.4(4) . .
C25 C24 C23 119.6(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.7(5) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 119.5(5) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 121.7(5) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C27 C28 C23 118.1(4) . .
C27 C28 C29 121.4(5) . .
C23 C28 C29 120.4(4) . .
C28 C29 N3 110.4(4) . .
C28 C29 H29A 109.6 . .
N3 C29 H29A 109.6 . .
C28 C29 H29B 109.6 . .
N3 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
N3 C30 C31 109.3(3) . .
N3 C30 H30A 109.8 . .
C31 C30 H30A 109.8 . .
N3 C30 H30B 109.8 . .
C31 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
O8 C31 C30 109.2(3) . .
O8 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
O8 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
N3 C32 C33 111.7(3) . .
N3 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
N3 C32 H32B 109.3 . .
C33 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
O9 C33 C32 108.5(3) . .
O9 C33 H33A 110.0 . .
C32 C33 H33A 110.0 . .
O9 C33 H33B 110.0 . .
C32 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
O11 Cl1 O13 124.5(6) . .
O11 Cl1 O12' 125.4(7) . .
O13 Cl1 O12' 51.1(7) . .
O11 Cl1 O10 114.0(4) . .
O13 Cl1 O10 115.7(5) . .
O12' Cl1 O10 111.6(6) . .
O11 Cl1 O13' 92.5(8) . .
O13 Cl1 O13' 52.3(7) . .
O12' Cl1 O13' 103.1(9) . .
O10 Cl1 O13' 105.0(7) . .
O11 Cl1 O12 92.0(6) . .
O13 Cl1 O12 99.7(6) . .
O12' Cl1 O12 49.7(7) . .
O10 Cl1 O12 102.5(4) . .
O13' Cl1 O12 147.4(8) . .
Cl1 O13' H14A 143.3 . .
Cl3 C34 Cl2 114.9(4) . .
Cl3 C34 Cl3' 24.7(3) . .
Cl2 C34 Cl3' 104.2(4) . .
Cl3 C34 H34A 108.5 . .
Cl2 C34 H34A 108.5 . .
Cl3' C34 H34A 92.9 . .
Cl3 C34 H34B 108.5 . .
Cl2 C34 H34B 108.5 . .
Cl3' C34 H34B 132.7 . .
H34A C34 H34B 107.5 . .
Cl3 C34 H34C 85.2 . .
Cl2 C34 H34C 111.4 . .
Cl3' C34 H34C 109.9 . .
H34A C34 H34C 126.5 . .
H34B C34 H34C 25.4 . .
Cl3 C34 H34D 122.1 . .
Cl2 C34 H34D 111.0 . .
Cl3' C34 H34D 111.4 . .
H34A C34 H34D 20.8 . .
H34B C34 H34D 87.5 . .
H34C C34 H34D 108.9 . .
Cl5 C35 Cl4 111.6(4) . .
Cl5 C35 H35A 109.3 . .
Cl4 C35 H35A 109.3 . .
Cl5 C35 H35B 109.3 . .
Cl4 C35 H35B 109.3 . .
H35A C35 H35B 108.0 . .
O14 O14 H14A 110.2 3_667 .
O14 O14 H14B 16.1 3_667 .
H14A O14 H14B 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.173(3) 3_668
Mn1 O2 2.173(3) .
Mn1 O5 2.185(3) 3_668
Mn1 O5 2.185(3) .
Mn1 O8 2.199(3) .
Mn1 O8 2.199(3) 3_668
Mn1 Mn2 3.2121(6) 3_668
Mn1 Mn3 3.2268(6) 3_668
Mn1 Mn3 3.2268(6) .
Mn1 Mn4 3.2357(6) 3_668
Mn2 O1 1.840(3) .
Mn2 O6 1.917(3) .
Mn2 O2 1.966(3) .
Mn2 O3 1.987(3) .
Mn2 N1 2.199(4) .
Mn2 O8 2.285(3) 3_668
Mn2 Mn4 3.2202(9) 3_668
Mn3 O4 1.850(3) .
Mn3 O9 1.919(3) .
Mn3 O5 1.966(3) .
Mn3 O6 1.983(3) .
Mn3 N2 2.202(3) .
Mn3 O2 2.280(3) .
Mn4 O7 1.841(3) .
Mn4 O3 1.938(3) 3_668
Mn4 O8 1.961(3) .
Mn4 O9 2.018(3) .
Mn4 N3 2.180(3) .
Mn4 O5 2.300(3) .
Mn4 Mn2 3.2202(9) 3_668
O1 C1 1.351(5) .
O2 C9 1.451(5) .
O3 C11 1.420(5) .
O3 Mn4 1.938(3) 3_668
O4 C12 1.355(5) .
O5 C20 1.441(5) .
O6 C22 1.428(5) .
O7 C23 1.357(5) .
O8 C31 1.441(5) .
O8 Mn2 2.285(3) 3_668
O9 C33 1.420(5) .
N1 C8 1.470(6) .
N1 C7 1.488(6) .
N1 C10 1.490(5) .
N2 C19 1.472(6) .
N2 C18 1.487(5) .
N2 C21 1.491(5) .
N3 C32 1.486(5) .
N3 C30 1.485(5) .
N3 C29 1.497(6) .
C1 C2 1.391(7) .
C1 C6 1.402(7) .
C2 C3 1.380(7) .
C2 H2 0.9500 .
C3 C4 1.381(9) .
C3 H3 0.9500 .
C4 C5 1.378(8) .
C4 H4 0.9500 .
C5 C6 1.379(7) .
C5 H5 0.9500 .
C6 C7 1.506(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.514(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.525(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.388(6) .
C12 C17 1.408(6) .
C13 C14 1.398(6) .
C13 H13 0.9500 .
C14 C15 1.365(7) .
C14 H14 0.9500 .
C15 C16 1.373(7) .
C15 H15 0.9500 .
C16 C17 1.390(6) .
C16 H16 0.9500 .
C17 C18 1.507(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.513(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.522(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.392(6) .
C23 C28 1.404(7) .
C24 C25 1.380(7) .
C24 H24 0.9500 .
C25 C26 1.384(8) .
C25 H25 0.9500 .
C26 C27 1.368(7) .
C26 H26 0.9500 .
C27 C28 1.395(6) .
C27 H27 0.9500 .
C28 C29 1.493(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.523(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.526(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
Cl1 O11 1.296(6) .
Cl1 O13 1.326(9) .
Cl1 O12' 1.354(12) .
Cl1 O10 1.397(4) .
Cl1 O13' 1.489(13) .
Cl1 O12 1.548(9) .
O13' H14A 1.0217 .
C34 Cl3 1.708(7) .
C34 Cl2 1.749(7) .
C34 Cl3' 1.831(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 H34C 0.9901 .
C34 H34D 0.9899 .
C35 Cl5 1.741(6) .
C35 Cl4 1.756(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O14 O14 1.76(3) 3_667
O14 H14A 0.9438 .
O14 H14B 0.9224 .
