#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319323.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_4319323
loop_
_publ_author_name
'Belen Albela'
'Mohamed Salah El Fallah'
'Joan Ribas'
'Kirsten Folting'
'George Christou'
'David N. Hendrickson'
_publ_section_title
;
 Two New Mixed-Valence Manganese Complexes of Formula
 [Mn4O2(X-benzoato)7(bpy)2] (X = 2-Cl, 2-Br) and the Crystal Structure of
 the 2-Cl Complex: Ground-State Spin Variability in the [Mn4O2]7+
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1037
_journal_page_last               1044
_journal_paper_doi               10.1021/ic0010555
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'Mn4O2(O2CC6H4Cl)7(C10H8N2)2; 2CH2Cl2'
_chemical_formula_sum            'C72 H50 Cl13 Mn4 N4 O16'
_chemical_formula_weight         1907.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.0 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 107.354(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.849(8)
_cell_length_b                   13.908(5)
_cell_length_c                   30.722(10)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    103
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      11.77
_cell_volume                     8095(5)
_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    MULTAN78
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean n/a
_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  0.06
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1037
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown/black
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3836
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         2.0
_refine_diff_density_min         -2.0
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000065
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.4839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         10624
_refine_ls_R_factor_all          0.0941
_refine_ls_shift/su_max          0.1144
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.05F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                6775
_reflns_number_total             10624
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            ic0010555.cif
_cod_data_source_block           C72H50Cl13Mn4N4O16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4319323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+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 0.96480(10) 0.15960(10) 0.18120(10) 0.0215(7) Uani 1 0 .
MN2 MN 0.86720(10) 0.30980(10) 0.15840(10) 0.0211(7) Uani 1 0 .
MN3 MN 0.99470(10) 0.3283(2) 0.10830(10) 0.0730(13) Uani 1 0 .
MN4 MN 0.79970(10) 0.08610(10) 0.15090(10) 0.0324(7) Uani 1 0 .
O5 O 0.9585(3) 0.2828(4) 0.1569(2) 0.027(3) Uani 1 0 .
O6 O 0.8678(3) 0.1780(4) 0.1752(2) 0.023(3) Uani 1 0 .
O7 O 0.9953(3) 0.2252(5) 0.2490(2) 0.029(3) Uani 1 0 .
C8 C 0.9660(5) 0.2995(8) 0.2588(3) 0.024(4) Uani 1 0 .
O9 O 0.9108(3) 0.3383(5) 0.2341(2) 0.027(3) Uani 1 0 .
C10 C 1.0024(5) 0.3491(7) 0.3035(4) 0.026(4) Uani 1 0 .
C11 C 1.0287(5) 0.3036(7) 0.3448(4) 0.026(4) Uani 1 0 .
C12 C 1.0608(6) 0.3510(8) 0.3848(4) 0.036(5) Uani 1 0 .
C13 C 1.0677(6) 0.4503(9) 0.3828(4) 0.043(5) Uani 1 0 .
C14 C 1.0421(6) 0.4982(8) 0.3425(4) 0.038(5) Uani 1 0 .
C15 C 1.0086(5) 0.4499(7) 0.3032(4) 0.026(4) Uani 1 0 .
CL16 CL 1.0162(2) 0.1788(2) 0.34910(10) 0.0392(13) Uani 1 0 .
O17 O 1.0641(3) 0.1408(5) 0.1821(2) 0.026(3) Uani 1 0 .
C18 C 1.0920(5) 0.1587(7) 0.1516(4) 0.027(5) Uani 1 0 .
O19 O 1.0674(4) 0.2128(5) 0.1180(3) 0.030(3) Uani 1 0 .
C20 C 1.1579(6) 0.1018(11) 0.1546(4) 0.048(6) Uani 1 0 .
C21 C 1.1491(8) -0.0086(11) 0.1590(5) 0.065(4) Uiso 1 0 .
C22 C 1.2098(11) -0.0594(14) 0.1612(6) 0.099(11) Uani 1 0 .
C23 C 1.2712(8) -0.0171(14) 0.1556(5) 0.074(8) Uani 1 0 .
C24 C 1.2776(7) 0.0782(12) 0.1515(5) 0.062(7) Uani 1 0 .
C25 C 1.2176(7) 0.1374(11) 0.1499(5) 0.060(7) Uani 1 0 .
CL26 CL 1.2295(2) 0.2586(3) 0.1456(2) 0.088(2) Uani 1 0 .
O27 O 0.9373(4) 0.0791(5) 0.1158(3) 0.031(3) Uani 1 0 .
C28 C 0.8810(6) 0.0531(7) 0.0872(4) 0.029(5) Uani 1 0 .
O29 O 0.8196(4) 0.0624(5) 0.0929(2) 0.027(3) Uani 1 0 .
C30 C 0.8843(6) 0.0020(7) 0.0459(3) 0.025(4) Uani 1 0 .
C31 C 0.8277(6) -0.0091(8) 0.0069(4) 0.035(5) Uani 1 0 .
C32 C 0.8325(7) -0.0603(10) -0.0301(4) 0.050(6) Uani 1 0 .
C33 C 0.8929(8) -0.1055(9) -0.0294(5) 0.057(7) Uani 1 0 .
C34 C 0.9516(8) -0.0975(9) 0.0088(5) 0.051(7) Uani 1 0 .
C35 C 0.9469(6) -0.0443(9) 0.0454(4) 0.042(5) Uani 1 0 .
CL36 CL 0.7441(3) 0.0430(4) -0.0048(2) 0.0480(19) Uani 1 0 .
CL37 CL 1.0276(4) -0.0632(6) 0.0863(3) 0.042(3) Uani 1 0 .
O38 O 0.9742(4) 0.0359(5) 0.2136(2) 0.027(3) Uani 1 0 .
C39 C 0.9309(6) -0.0345(7) 0.2043(4) 0.031(5) Uani 1 0 .
O40 O 0.8690(4) -0.0335(5) 0.1798(3) 0.030(3) Uani 1 0 .
C41 C 0.9633(6) -0.1300(8) 0.2257(4) 0.036(5) Uani 1 0 .
C42 C 0.9257(7) -0.2048(9) 0.2355(5) 0.054(6) Uani 1 0 .
C43 C 0.9593(8) -0.2932(9) 0.2508(6) 0.068(8) Uani 1 0 .
C44 C 1.0293(7) -0.3051(9) 0.2557(5) 0.054(6) Uani 1 0 .
C45 C 1.0680(7) -0.2306(9) 0.2468(5) 0.054(6) Uani 1 0 .
C46 C 1.0348(7) -0.1427(8) 0.2325(5) 0.045(6) Uani 1 0 .
CL47 CL 0.8376(2) -0.1950(3) 0.2318(2) 0.106(3) Uani 1 0 .
O48 O 0.8707(3) 0.4517(4) 0.1500(2) 0.024(3) Uani 1 0 .
C49 C 0.8984(5) 0.4941(7) 0.1236(4) 0.021(4) Uani 1 0 .
O50 O 0.9378(3) 0.4603(5) 0.1032(2) 0.029(3) Uani 1 0 .
C51 C 0.8786(6) 0.5988(7) 0.1164(4) 0.034(5) Uani 1 0 .
C52 C 0.8009(9) 0.6195(8) 0.1017(5) 0.061(7) Uani 1 0 .
C53 C 0.7834(8) 0.7163(11) 0.0939(6) 0.074(8) Uani 1 0 .
C54 C 0.8324(9) 0.7878(10) 0.0993(6) 0.076(9) Uani 1 0 .
C55 C 0.9029(8) 0.7720(9) 0.1130(5) 0.057(7) Uani 1 0 .
C56 C 0.9255(7) 0.6742(9) 0.1201(5) 0.048(6) Uani 1 0 .
CL57 CL 1.0145(2) 0.6552(3) 0.1352(2) 0.077(2) Uani 1 0 .
O58 O 0.7695(3) 0.3305(5) 0.1599(2) 0.025(3) Uani 1 0 .
C59 C 0.7161(5) 0.2752(8) 0.1408(4) 0.029(5) Uani 1 0 .
O60 O 0.7188(3) 0.1926(5) 0.1273(2) 0.026(3) Uani 1 0 .
C61 C 0.6457(6) 0.3218(8) 0.1366(4) 0.039(5) Uani 1 0 .
C62 C 0.5871(7) 0.2750(9) 0.1384(6) 0.058(7) Uani 1 0 .
C63 C 0.5250(6) 0.3234(10) 0.1372(7) 0.078(9) Uani 1 0 .
C64 C 0.5196(8) 0.4197(11) 0.1313(7) 0.091(10) Uani 1 0 .
C65 C 0.5775(8) 0.4678(10) 0.1264(7) 0.089(10) Uani 1 0 .
C66 C 0.6403(7) 0.4207(10) 0.1299(6) 0.068(7) Uani 1 0 .
CL67 CL 0.5849(2) 0.1509(3) 0.1446(2) 0.101(3) Uani 1 0 .
O68 O 0.8260(3) 0.2955(5) 0.0848(2) 0.029(3) Uani 1 0 .
C69 C 0.8524(6) 0.2879(7) 0.0529(4) 0.028(5) Uani 1 0 .
O70 O 0.9160(4) 0.2786(5) 0.0553(2) 0.028(3) Uani 1 0 .
C71 C 0.8024(6) 0.2910(8) 0.0044(4) 0.034(5) Uani 1 0 .
C72 C 0.7370(8) 0.3391(11) -0.0055(5) 0.072(7) Uani 1 0 .
C73 C 0.6962(10) 0.3389(14) -0.0537(8) 0.122(12) Uani 1 0 .
C74 C 0.7171(13) 0.2873(18) -0.0850(7) 0.144(16) Uani 1 0 .
C75 C 0.7748(13) 0.2489(19) -0.0746(6) 0.135(15) Uani 1 0 .
C76 C 0.8196(8) 0.2461(12) -0.0297(6) 0.074(8) Uani 1 0 .
CL77 CL 0.7105(3) 0.4059(4) 0.0270(2) 0.057(2) Uani 1 0 .
CL78 CL 0.8750(6) 0.2086(8) -0.0391(4) 0.070(5) Uani 1 0 .
N79 N 1.0489(4) 0.3916(6) 0.0643(3) 0.027(4) Uani 1 0 .
C80 C 1.0335(6) 0.3753(8) 0.0200(4) 0.035(5) Uani 1 0 .
C81 C 1.0681(7) 0.4157(9) -0.0074(4) 0.046(6) Uani 1 0 .
C82 C 1.1243(7) 0.4775(9) 0.0130(5) 0.052(7) Uani 1 0 .
C83 C 1.1407(6) 0.4950(8) 0.0591(4) 0.039(5) Uani 1 0 .
C84 C 1.1032(5) 0.4519(7) 0.0844(4) 0.033(5) Uani 1 0 .
C85 C 1.1174(5) 0.4638(8) 0.1337(4) 0.027(5) Uani 1 0 .
C86 C 1.1663(6) 0.5300(9) 0.1598(5) 0.044(6) Uani 1 0 .
C87 C 1.1768(6) 0.5362(10) 0.2049(5) 0.057(6) Uani 1 0 .
C88 C 1.1373(6) 0.4761(10) 0.2260(4) 0.051(6) Uani 1 0 .
C89 C 1.0893(6) 0.4145(8) 0.1977(4) 0.039(5) Uani 1 0 .
N90 N 1.0796(4) 0.4083(6) 0.1534(3) 0.030(4) Uani 1 0 .
N91 N 0.7178(4) -0.0145(6) 0.1337(3) 0.026(4) Uani 1 0 .
C92 C 0.6923(6) -0.0512(8) 0.0930(4) 0.036(5) Uani 1 0 .
C93 C 0.6399(6) -0.1222(9) 0.0844(4) 0.042(5) Uani 1 0 .
C94 C 0.6177(6) -0.1550(8) 0.1192(5) 0.044(6) Uani 1 0 .
C95 C 0.6455(6) -0.1161(7) 0.1626(4) 0.036(5) Uani 1 0 .
C96 C 0.6952(5) -0.0428(7) 0.1690(4) 0.029(5) Uani 1 0 .
C97 C 0.7241(5) 0.0091(7) 0.2124(4) 0.025(4) Uani 1 0 .
C98 C 0.7027(6) -0.0056(8) 0.2505(4) 0.039(5) Uani 1 0 .
C99 C 0.7305(7) 0.0495(9) 0.2883(5) 0.047(6) Uani 1 0 .
C100 C 0.7818(7) 0.1182(9) 0.2868(4) 0.050(6) Uani 1 0 .
C101 C 0.8008(6) 0.1293(8) 0.2482(4) 0.034(5) Uani 1 0 .
N102 N 0.7732(4) 0.0771(6) 0.2113(3) 0.024(3) Uani 1 0 .
CL103 CL 1.1803(2) 0.1986(2) 0.29220(10) 0.0537(15) Uani 1 0 .
C104 C 1.1278(6) 0.0925(9) 0.2829(4) 0.041(5) Uani 1 0 .
CL105 CL 1.1533(2) 0.0123(2) 0.32910(10) 0.0533(13) Uani 1 0 .
CL106 CL 1.3183(3) 0.3865(4) 0.0642(3) 0.144(4) Uani 1 0 .
C107 C 1.2778(11) 0.2879(17) 0.0366(8) 0.120(12) Uani 1 0 .
CL108 CL 1.3399(4) 0.1932(4) 0.0399(2) 0.136(4) Uani 1 0 .
C109 C 0.6002(18) 0.177(2) 0.0245(11) 0.153(13) Uiso 1 0 .
C110 C 0.529(3) 0.202(4) 0.0144(17) 0.133(18) Uiso 1 0 .
CL111 CL 0.5624(5) 0.0824(7) 0.0031(3) 0.087(3) Uiso 1 0 .
CL112 CL 0.5344(7) 0.2789(11) 0.0010(5) 0.110(4) Uiso 1 0 .
CL113 CL 0.6448(9) 0.1040(13) -0.0004(6) 0.103(5) Uiso 1 0 .
CL114 CL 0.489(2) 0.179(3) 0.0448(15) 0.111(13) Uiso 1 0 .
CL115 CL 0.525(2) 0.107(3) 0.0213(13) 0.123(13) Uiso 1 0 .
C116 C 0.5074(19) 0.312(3) -0.0277(13) 0.054(10) Uiso 1 0 .
CL117 CL 0.5280(14) 0.433(2) -0.0108(9) 0.251(13) Uiso 1 0 .
CL118 CL 0.3982(10) 0.3767(15) -0.0392(7) 0.304(9) Uiso 1 0 .
H1 H 1.079 0.317 0.413 0.0469 Uiso 1 0 .
H2 H 1.09 0.487 0.41 0.0481 Uiso 1 0 .
H3 H 1.048 0.567 0.342 0.0481 Uiso 1 0 .
H4 H 0.989 0.486 0.275 0.0355 Uiso 1 0 .
H5 H 1.106 -0.035 0.161 0.0722 Uiso 1 0 .
H6 H 1.21 -0.128 0.168 0.095 Uiso 1 0 .
H7 H 1.309 -0.06 0.156 0.0228 Uiso 1 0 .
H8 H 1.323 0.104 0.148 0.0659 Uiso 1 0 .
H9 H 0.792 -0.065 -0.057 0.0608 Uiso 1 0 .
H10 H 0.896 -0.145 -0.055 0.0595 Uiso 1 0 .
H11 H 0.995 -0.132 0.01 0.0646 Uiso 1 0 .
H12 H 0.932 -0.347 0.256 0.0684 Uiso 1 0 .
H13 H 1.052 -0.365 0.266 0.0583 Uiso 1 0 .
H14 H 1.119 -0.239 0.251 0.057 Uiso 1 0 .
H15 H 1.062 -0.089 0.225 0.0494 Uiso 1 0 .
H16 H 0.769 0.571 0.099 0.0583 Uiso 1 0 .
H17 H 0.733 0.732 0.082 0.076 Uiso 1 0 .
H18 H 0.815 0.852 0.095 0.0735 Uiso 1 0 .
H19 H 0.936 0.826 0.117 0.0633 Uiso 1 0 .
H20 H 0.486 0.288 0.143 0.0735 Uiso 1 0 .
H21 H 0.475 0.453 0.131 0.0874 Uiso 1 0 .
H22 H 0.572 0.536 0.117 0.0722 Uiso 1 0 .
H23 H 0.682 0.458 0.127 0.0684 Uiso 1 0 .
H24 H 0.653 0.373 -0.07 0.0912 Uiso 1 0 .
H25 H 0.696 0.284 -0.115 0.0899 Uiso 1 0 .
H26 H 0.993 0.333 0.006 0.0443 Uiso 1 0 .
H27 H 1.056 0.401 -0.04 0.057 Uiso 1 0 .
H28 H 1.152 0.506 -0.005 0.0583 Uiso 1 0 .
H29 H 1.178 0.539 0.073 0.0532 Uiso 1 0 .
H30 H 1.191 0.572 0.144 0.0545 Uiso 1 0 .
H31 H 1.213 0.579 0.223 0.0595 Uiso 1 0 .
H32 H 1.143 0.479 0.259 0.0633 Uiso 1 0 .
H33 H 1.06 0.374 0.211 0.0507 Uiso 1 0 .
H34 H 0.71 -0.029 0.069 0.0443 Uiso 1 0 .
H35 H 0.619 -0.148 0.054 0.0494 Uiso 1 0 .
H36 H 0.583 -0.204 0.114 0.0481 Uiso 1 0 .
H37 H 0.631 -0.142 0.188 0.0405 Uiso 1 0 .
H38 H 0.668 -0.055 0.25 0.0418 Uiso 1 0 .
H39 H 0.716 0.039 0.315 0.0519 Uiso 1 0 .
H40 H 0.804 0.156 0.314 0.0595 Uiso 1 0 .
H41 H 0.835 0.18 0.247 0.0481 Uiso 1 0 .
H42 H 1.079 0.109 0.276 0.0494 Uiso 1 0 .
H43 H 1.132 0.06 0.255 0.0494 Uiso 1 0 .
H44 H 1.241 0.265 0.048 0.1267 Uiso 1 0 .
H45 H 1.255 0.301 0.004 0.1267 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 MN1 O6 83.8(3) . . . no
O5 MN1 O7 87.9(4) . . . no
O5 MN1 O17 94.3(3) . . . no
O5 MN1 O27 97.6(4) . . . no
O5 MN1 O38 173.7(5) . . . no
O6 MN1 O7 91.3(4) . . . no
O6 MN1 O17 175.4(6) . . . no
O6 MN1 O27 90.7(4) . . . no
O6 MN1 O38 96.2(3) . . . no
O7 MN1 O17 92.9(4) . . . no
O7 MN1 O27 174.3(2) . . . no
O7 MN1 O38 85.8(4) . . . no
O17 MN1 O27 85.4(4) . . . no
O17 MN1 O38 86.2(3) . . . no
O27 MN1 O38 88.7(4) . . . no
O5 MN2 O6 83.4(3) . . . no
O5 MN2 O9 89.0(4) . . . no
O5 MN2 O48 97.2(3) . . . no
O5 MN2 O58 176.75(7) . . . no
O5 MN2 O68 91.4(5) . . . no
O6 MN2 O9 85.4(4) . . . no
O6 MN2 O48 172.0(6) . . . no
O6 MN2 O58 93.4(3) . . . no
O6 MN2 O68 99.4(4) . . . no
O9 MN2 O48 86.7(4) . . . no
O9 MN2 O58 91.5(4) . . . no
O9 MN2 O68 175.18(10) . . . no
O48 MN2 O58 86.0(3) . . . no
O48 MN2 O68 88.5(4) . . . no
O58 MN2 O68 88.3(5) . . . no
O5 MN3 O19 92.2(4) . . . no
O5 MN3 O50 91.6(4) . . . no
O5 MN3 O70 97.8(4) . . . no
O5 MN3 N79 169.6(4) . . . no
O5 MN3 N90 94.1(6) . . . no
O19 MN3 O50 169.7(2) . . . no
O19 MN3 O70 100.7(3) . . . no
O19 MN3 N79 87.2(4) . . . no
O19 MN3 N90 86.1(3) . . . no
O50 MN3 O70 88.3(3) . . . no
O50 MN3 N79 87.4(4) . . . no
O50 MN3 N90 84.1(3) . . . no
O70 MN3 N79 92.5(5) . . . no
O70 MN3 N90 166.1(5) . . . no
N79 MN3 N90 75.5(6) . . . no
O6 MN4 O29 99.4(5) . . . no
O6 MN4 O40 93.9(2) . . . no
O6 MN4 O60 92.43(19) . . . no
O6 MN4 N91 170.1(7) . . . no
O6 MN4 N102 91.7(5) . . . no
O29 MN4 O40 88.2(4) . . . no
O29 MN4 O60 98.2(4) . . . no
O29 MN4 N91 90.6(5) . . . no
O29 MN4 N102 166.60(10) . . . no
O40 MN4 O60 170.2(4) . . . no
O40 MN4 N91 86.6(2) . . . no
O40 MN4 N102 83.5(4) . . . no
O60 MN4 N91 85.93(19) . . . no
O60 MN4 N102 88.8(4) . . . no
N91 MN4 N102 78.5(5) . . . no
CL113 CL36 C31 165.2(14) . . . no
C75 CL78 C76 43(2) . . . no
CL113 CL111 CL115 141(2) . . . no
CL113 CL111 C109 62(2) . . . no
CL113 CL111 C110 104.6(19) . . . no
CL115 CL111 C109 81(3) . . . no
CL115 CL111 C110 46(3) . . . no
C109 CL111 C110 46.9(16) . . . no
CL114 CL112 CL117 133(2) . . . no
CL114 CL112 C109 71(2) . . . no
CL114 CL112 C110 31(5) . . . no
CL114 CL112 C116 126(3) . . . no
CL117 CL112 C109 142.3(13) . . . no
CL117 CL112 C110 164(5) . . . no
CL117 CL112 C116 54.1(19) . . . no
C109 CL112 C110 46(3) . . . no
C109 CL112 C116 143(5) . . . no
C110 CL112 C116 131(4) . . . no
CL36 CL113 CL111 146.98(14) . . . no
CL36 CL113 C109 150.7(19) . . . no
CL111 CL113 C109 55.2(12) . . . no
CL112 CL114 CL115 78(4) . . . no
CL112 CL114 C110 24.8(10) . . . no
CL115 CL114 C110 54(4) . . . no
CL111 CL115 CL114 157(3) . . . no
CL111 CL115 C109 61(3) . . . no
CL111 CL115 C110 98(6) . . . no
CL114 CL115 C109 97(3) . . . no
CL114 CL115 C110 60(5) . . . no
C109 CL115 C110 51(3) . . . no
CL112 CL117 CL117 138(4) . . 4_665 no
CL112 CL117 C116 27(2) . . . no
CL117 CL117 C116 138(3) 4_665 . . no
MN1 O5 MN2 97.2(4) . . . no
MN1 O5 MN3 127.7(5) . . . no
MN2 O5 MN3 122.4(5) . . . no
MN1 O6 MN2 94.6(3) . . . no
MN1 O6 MN4 123.0(3) . . . no
MN2 O6 MN4 127.7(5) . . . no
MN1 O7 C8 123.5(11) . . . no
MN2 O9 C8 123.0(11) . . . no
MN1 O17 C18 128.7(8) . . . no
MN3 O19 C18 130.7(12) . . . no
MN1 O27 C28 135.0(12) . . . no
MN4 O29 C28 126.4(11) . . . no
MN1 O38 C39 127.0(8) . . . no
MN4 O40 C39 130.62(15) . . . no
MN2 O48 C49 126.0(8) . . . no
MN3 O50 C49 133.8(9) . . . no
MN2 O58 C59 125.2(9) . . . no
MN4 O60 C59 129.4(8) . . . no
MN2 O68 C69 135.2(7) . . . no
MN3 O70 C69 122.6(12) . . . no
MN3 N79 C80 124.8(6) . . . no
MN3 N79 C84 116.4(14) . . . no
C80 N79 C84 118.8(15) . . . no
MN3 N90 C85 116.4(14) . . . no
MN3 N90 C89 123.0(9) . . . no
C85 N90 C89 119.9(11) . . . no
MN4 N91 C92 123.7(12) . . . no
MN4 N91 C96 114.4(9) . . . no
C92 N91 C96 121.9(10) . . . no
MN4 N102 C97 115.9(12) . . . no
MN4 N102 C101 125.7(10) . . . no
C97 N102 C101 118.4(17) . . . no
O7 C8 O9 125.9(16) . . . no
O7 C8 C10 117.4(10) . . . no
O9 C8 C10 116.6(9) . . . no
C8 C10 C11 125.2(5) . . . no
C8 C10 C15 117.8(15) . . . no
C11 C10 C15 117.0(15) . . . no
CL16 C11 C10 119.9(10) . . . no
CL16 C11 C12 116.3(12) . . . no
C10 C11 C12 123.6(6) . . . no
C11 C12 C13 117.5(18) . . . no
C12 C13 C14 120.7(17) . . . no
C13 C14 C15 120.9(7) . . . no
C10 C15 C14 120.2(16) . . . no
O17 C18 O19 126.1(10) . . . no
O17 C18 C20 114.7(15) . . . no
O19 C18 C20 119(2) . . . no
C18 C20 C21 113.9(11) . . . no
C18 C20 C25 125.6(6) . . . no
C21 C20 C25 120.2(11) . . . no
C20 C21 C22 113.0(13) . . . no
C21 C22 C23 123.7(8) . . . no
C22 C23 C24 122.2(13) . . . no
C23 C24 C25 118.0(13) . . . no
CL26 C25 C20 121.4(9) . . . no
CL26 C25 C24 115.8(11) . . . no
C20 C25 C24 122.6(6) . . . no
O27 C28 O29 124.1(19) . . . no
O27 C28 C30 118.9(14) . . . no
O29 C28 C30 116.8(11) . . . no
C28 C30 C31 124.5(12) . . . no
C28 C30 C35 119.9(14) . . . no
C31 C30 C35 115.5(18) . . . no
CL36 C31 C30 127.3(15) . . . no
CL36 C31 C32 110.0(12) . . . no
C30 C31 C32 122.5(12) . . . no
C31 C32 C33 120.8(18) . . . no
C32 C33 C34 120(2) . . . no
C33 C34 C35 119.3(15) . . . no
CL37 C35 C30 133.7(19) . . . no
CL37 C35 C34 103.8(11) . . . no
C30 C35 C34 122.2(15) . . . no
O38 C39 O40 127.5(7) . . . no
O38 C39 C41 113.5(9) . . . no
O40 C39 C41 119.0(6) . . . no
C39 C41 C42 124.5(10) . . . no
C39 C41 C46 117.1(11) . . . no
C42 C41 C46 118.3(8) . . . no
CL47 C42 C41 122.4(6) . . . no
CL47 C42 C43 117.3(11) . . . no
C41 C42 C43 120.2(12) . . . no
C42 C43 C44 120.4(12) . . . no
C43 C44 C45 120.2(8) . . . no
C44 C45 C46 119.1(12) . . . no
C41 C46 C45 121.8(10) . . . no
O48 C49 O50 128.0(5) . . . no
O48 C49 C51 113.8(13) . . . no
O50 C49 C51 118.1(14) . . . no
C49 C51 C52 115.5(6) . . . no
C49 C51 C56 125.4(10) . . . no
C52 C51 C56 119.0(5) . . . no
C51 C52 C53 114.7(10) . . . no
C52 C53 C54 123.5(14) . . . no
C53 C54 C55 123.5(7) . . . no
C54 C55 C56 116.8(9) . . . no
CL57 C56 C51 121.4(5) . . . no
CL57 C56 C55 116.2(9) . . . no
C51 C56 C55 122.4(12) . . . no
O58 C59 O60 126.5(10) . . . no
O58 C59 C61 113.2(8) . . . no
O60 C59 C61 120.3(8) . . . no
C59 C61 C62 125.2(4) . . . no
C59 C61 C66 117.8(11) . . . no
C62 C61 C66 117.0(11) . . . no
CL67 C62 C61 122.3(8) . . . no
CL67 C62 C63 115.5(10) . . . no
C61 C62 C63 122.1(5) . . . no
C62 C63 C64 121.0(14) . . . no
C63 C64 C65 117.4(13) . . . no
C64 C65 C66 121.5(6) . . . no
C61 C66 C65 120.6(13) . . . no
O68 C69 O70 128.1(16) . . . no
O68 C69 C71 117.6(12) . . . no
O70 C69 C71 114.3(19) . . . no
C69 C71 C72 121(2) . . . no
C69 C71 C76 120.3(11) . . . no
C72 C71 C76 118.8(19) . . . no
CL77 C72 C71 127.3(19) . . . no
CL77 C72 C73 117.2(13) . . . no
C71 C72 C73 115(3) . . . no
C72 C73 C74 121.5(17) . . . no
C73 C74 C75 121(4) . . . no
CL78 C75 C74 162(4) . . . no
CL78 C75 C76 40.1(14) . . . no
C74 C75 C76 123(5) . . . no
CL78 C76 C71 140.5(19) . . . no
CL78 C76 C75 97(3) . . . no
C71 C76 C75 121(2) . . . no
N79 C80 C81 124.3(11) . . . no
C80 C81 C82 117(2) . . . no
C81 C82 C83 119(2) . . . no
C82 C83 C84 120.4(11) . . . no
N79 C84 C83 120.4(19) . . . no
N79 C84 C85 114.9(15) . . . no
C83 C84 C85 124.7(10) . . . no
N90 C85 C84 116.2(10) . . . no
N90 C85 C86 120(2) . . . no
C84 C85 C86 123.4(17) . . . no
C85 C86 C87 119.9(18) . . . no
C86 C87 C88 119.7(13) . . . no
C87 C88 C89 117(3) . . . no
N90 C89 C88 123.5(19) . . . no
N91 C92 C93 121(2) . . . no
C92 C93 C94 119.0(19) . . . no
C93 C94 C95 119.9(10) . . . no
C94 C95 C96 118.8(19) . . . no
N91 C96 C95 119.5(17) . . . no
N91 C96 C97 116.8(8) . . . no
C95 C96 C97 123.6(19) . . . no
N102 C97 C96 113.8(17) . . . no
N102 C97 C98 121.9(14) . . . no
C96 C97 C98 124.2(9) . . . no
C97 C98 C99 119.5(12) . . . no
C98 C99 C100 118(2) . . . no
C99 C100 C101 120.0(18) . . . no
N102 C101 C100 122.4(11) . . . no
CL103 C104 CL105 112.4(10) . . . no
CL106 C107 CL108 110.7(11) . . . no
CL111 C109 CL112 106(2) . . . no
CL111 C109 CL113 63.1(17) . . . no
CL111 C109 CL115 38(2) . . . no
CL111 C109 C110 78(2) . . . no
CL112 C109 CL113 132(4) . . . no
CL112 C109 CL115 85.0(16) . . . no
CL112 C109 C110 37(2) . . . no
CL113 C109 CL115 101(2) . . . no
CL113 C109 C110 133(6) . . . no
CL115 C109 C110 48.7(15) . . . no
CL111 C110 CL112 133(8) . . . no
CL111 C110 CL114 103(3) . . . no
CL111 C110 CL115 36(3) . . . no
CL111 C110 C109 55.3(19) . . . no
CL111 C110 C116 126(7) . . . no
CL112 C110 CL114 124(6) . . . no
CL112 C110 CL115 168(10) . . . no
CL112 C110 C109 97(4) . . . no
CL112 C110 C116 23(3) . . . no
CL114 C110 CL115 67(4) . . . no
CL114 C110 C109 122(8) . . . no
CL114 C110 C116 123(3) . . . no
CL115 C110 C109 80(3) . . . no
CL115 C110 C116 149(7) . . . no
C109 C110 C116 111(5) . . . no
CL112 C116 CL117 99(4) . . . no
CL112 C116 C110 26.6(19) . . . no
CL117 C116 C110 124(5) . . . no
C11 C12 H1 121.8(5) . . . no
C13 C12 H1 120.7(18) . . . no
C12 C13 H2 120(2) . . . no
C14 C13 H2 119.2(6) . . . no
C13 C14 H3 118.4(18) . . . no
C15 C14 H3 120.7(19) . . . no
C10 C15 H4 120.5(16) . . . no
C14 C15 H4 119.3(5) . . . no
C20 C21 H5 121.2(12) . . . no
C22 C21 H5 125.9(6) . . . no
C21 C22 H6 117.5(19) . . . no
C23 C22 H6 118.8(15) . . . no
C22 C23 H7 116.1(8) . . . no
C24 C23 H7 121.6(16) . . . no
C23 C24 H8 118.4(12) . . . no
C25 C24 H8 123.6(7) . . . no
C31 C32 H9 120.6(16) . . . no
C33 C32 H9 119(2) . . . no
C32 C33 H10 121.7(19) . . . no
C34 C33 H10 118.7(16) . . . no
C33 C34 H11 121(2) . . . no
C35 C34 H11 120.1(18) . . . no
C42 C43 H12 119.5(14) . . . no
C44 C43 H12 120.0(8) . . . no
C43 C44 H13 120.6(13) . . . no
C45 C44 H13 119.2(14) . . . no
C44 C45 H14 120.3(8) . . . no
C46 C45 H14 120.7(11) . . . no
C41 C46 H15 118.8(8) . . . no
C45 C46 H15 119.3(13) . . . no
C51 C52 H16 120.7(7) . . . no
C53 C52 H16 124.5(16) . . . no
C52 C53 H17 117.1(11) . . . no
C54 C53 H17 119.4(7) . . . no
C53 C54 H18 117.0(16) . . . no
C55 C54 H18 119.4(11) . . . no
C54 C55 H19 120.4(7) . . . no
C56 C55 H19 122.8(14) . . . no
C62 C63 H20 119.8(6) . . . no
C64 C63 H20 119.0(14) . . . no
C63 C64 H21 119.6(15) . . . no
C65 C64 H21 123.0(5) . . . no
C64 C65 H22 118.1(12) . . . no
C66 C65 H22 120.0(16) . . . no
C61 C66 H23 119.9(12) . . . no
C65 C66 H23 119.4(5) . . . no
C72 C73 H24 130(3) . . . no
C74 C73 H24 108(3) . . . no
C73 C74 H25 127(2) . . . no
C75 C74 H25 112(6) . . . no
N79 C80 H26 118.2(19) . . . no
C81 C80 H26 117(2) . . . no
C80 C81 H27 122.4(11) . . . no
C82 C81 H27 120(2) . . . no
C81 C82 H28 121(2) . . . no
C83 C82 H28 120.5(12) . . . no
C82 C83 H29 119(2) . . . no
C84 C83 H29 121(2) . . . no
C85 C86 H30 119(3) . . . no
C87 C86 H30 121.5(12) . . . no
C86 C87 H31 120(2) . . . no
C88 C87 H31 120(3) . . . no
C87 C88 H32 122.0(13) . . . no
C89 C88 H32 122(2) . . . no
N90 C89 H33 117.3(11) . . . no
C88 C89 H33 119(3) . . . no
N91 C92 H34 119.0(9) . . . no
C93 C92 H34 120(2) . . . no
C92 C93 H35 121(2) . . . no
C94 C93 H35 119.9(9) . . . no
C93 C94 H36 120(2) . . . no
C95 C94 H36 120(2) . . . no
C94 C95 H37 119.3(9) . . . no
C96 C95 H37 121.8(18) . . . no
C97 C98 H38 119.8(18) . . . no
C99 C98 H38 121(2) . . . no
C98 C99 H39 119.8(12) . . . no
C100 C99 H39 123(2) . . . no
C99 C100 H40 118(3) . . . no
C101 C100 H40 121.6(14) . . . no
N102 C101 H41 119(2) . . . no
C100 C101 H41 119.0(17) . . . no
CL103 C104 H42 110.0(2) . . . no
CL103 C104 H43 108.9(14) . . . no
CL105 C104 H42 110.6(17) . . . no
CL105 C104 H43 109.4(3) . . . no
H42 C104 H43 105.2(17) . . . no
CL106 C107 H44 113(4) . . . no
CL106 C107 H45 111.2(14) . . . no
CL108 C107 H44 108.6(11) . . . no
CL108 C107 H45 107(3) . . . no
H44 C107 H45 106.0(19) . . . no
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 O5 1.858(5) . . no
MN1 O6 1.896(7) . . no
MN1 O7 2.186(14) . . no
MN1 O17 1.982(8) . . no
MN1 O27 2.223(13) . . no
MN1 O38 1.969(7) . . no
MN2 O5 1.864(8) . . no
MN2 O6 1.905(4) . . no
MN2 O9 2.263(14) . . no
MN2 O48 1.993(2) . . no
MN2 O58 1.976(8) . . no
MN2 O68 2.171(15) . . no
MN3 O5 1.945(14) . . no
MN3 O19 2.120(5) . . no
MN3 O50 2.137(4) . . no
MN3 O70 2.013(10) . . no
MN3 N79 2.153(16) . . no
MN3 N90 2.146(10) . . no
MN4 O6 1.847(5) . . no
MN4 O29 1.965(15) . . no
MN4 O40 2.171(5) . . no
MN4 O60 2.147(5) . . no
MN4 N91 2.089(6) . . no
MN4 N102 2.080(18) . . no
CL16 C11 1.765(3) . . no
CL26 C25 1.713(5) . . no
CL36 CL113 2.18(2) . . no
CL36 C31 1.748(12) . . no
CL37 C35 1.735(18) . . no
CL47 C42 1.724(15) . . no
CL57 C56 1.707(13) . . no
CL67 C62 1.739(3) . . no
CL77 C72 1.57(3) . . no
CL78 C75 2.04(2) . . no
CL78 C76 1.32(3) . . no
CL103 C104 1.779(7) . . no
CL105 C104 1.76(2) . . no
CL106 C107 1.684(19) . . no
CL108 C107 1.786(18) . . no
CL111 CL113 1.70(3) . . no
CL111 CL115 1.11(7) . . no
CL111 C109 1.56(2) . . no
CL111 C110 1.86(4) . . no
CL112 CL114 2.29(7) . . no
CL112 CL117 2.176(10) . . no
CL112 C109 1.91(3) . . no
CL112 C110 1.16(5) . . no
CL112 C116 1.00(7) . . no
CL113 C109 1.68(6) . . no
CL114 CL115 1.53(8) . . no
CL114 C110 1.43(14) . . no
CL115 C109 1.76(5) . . no
CL115 C110 1.34(2) . . no
CL117 CL117 2.36(6) . 4_665 no
CL117 C116 1.78(2) . . no
O7 C8 1.266(12) . . no
O9 C8 1.253(13) . . no
O17 C18 1.25(3) . . no
O19 C18 1.252(19) . . no
O27 C28 1.250(14) . . no
O29 C28 1.289(17) . . no
O38 C39 1.277(8) . . no
O40 C39 1.236(14) . . no
O48 C49 1.25(2) . . no
O50 C49 1.23(2) . . no
O58 C59 1.299(10) . . no
O60 C59 1.227(10) . . no
O68 C69 1.25(3) . . no
O70 C69 1.250(14) . . no
N79 C80 1.32(3) . . no
N79 C84 1.360(11) . . no
N90 C85 1.34(2) . . no
N90 C89 1.32(3) . . no
N91 C92 1.31(3) . . no
N91 C96 1.35(3) . . no
N102 C97 1.365(12) . . no
N102 C101 1.32(2) . . no
C8 C10 1.51(3) . . no
C10 C11 1.37(3) . . no
C10 C15 1.4085(18) . . no
C11 C12 1.37(3) . . no
C12 C13 1.392(3) . . no
C13 C14 1.36(3) . . no
C14 C15 1.37(3) . . no
C18 C20 1.508(15) . . no
C20 C21 1.555(6) . . no
C20 C25 1.33(2) . . no
C21 C22 1.38(2) . . no
C22 C23 1.41(3) . . no
C23 C24 1.341(6) . . no
C24 C25 1.436(17) . . no
C28 C30 1.47(3) . . no
C30 C31 1.39(2) . . no
C30 C35 1.403(17) . . no
C31 C32 1.37(3) . . no
C32 C33 1.35(2) . . no
C33 C34 1.39(3) . . no
C34 C35 1.37(3) . . no
C39 C41 1.536(11) . . no
C41 C42 1.365(18) . . no
C41 C46 1.383(17) . . no
C42 C43 1.411(11) . . no
C43 C44 1.36(2) . . no
C44 C45 1.365(18) . . no
C45 C46 1.396(10) . . no
C49 C51 1.507(4) . . no
C51 C52 1.500(19) . . no
C51 C56 1.385(13) . . no
C52 C53 1.393(7) . . no
C53 C54 1.365(17) . . no
C54 C55 1.36(2) . . no
C55 C56 1.428(6) . . no
C59 C61 1.510(15) . . no
C61 C62 1.348(19) . . no
C61 C66 1.389(5) . . no
C62 C63 1.397(19) . . no
C63 C64 1.351(5) . . no
C64 C65 1.38(2) . . no
C65 C66 1.383(18) . . no
C69 C71 1.52(3) . . no
C71 C72 1.411(16) . . no
C71 C76 1.35(4) . . no
C72 C73 1.46(4) . . no
C73 C74 1.36(6) . . no
C74 C75 1.22(3) . . no
C75 C76 1.40(5) . . no
C80 C81 1.36(3) . . no
C81 C82 1.399(14) . . no
C82 C83 1.38(4) . . no
C83 C84 1.37(3) . . no
C84 C85 1.47(3) . . no
C85 C86 1.402(15) . . no
C86 C87 1.34(4) . . no
C87 C88 1.43(3) . . no
C88 C89 1.381(19) . . no
C92 C93 1.401(11) . . no
C93 C94 1.35(3) . . no
C94 C95 1.39(3) . . no
C95 C96 1.392(10) . . no
C96 C97 1.48(2) . . no
C97 C98 1.37(3) . . no
C98 C99 1.37(3) . . no
C99 C100 1.409(18) . . no
C100 C101 1.35(4) . . no
C109 C110 1.39(5) . . no
C110 C116 1.96(9) . . no
C12 H1 0.96(2) . . no
C13 H2 0.97(2) . . no
C14 H3 0.9648(19) . . no
C15 H4 0.966(18) . . no
C21 H5 0.946(18) . . no
C22 H6 0.977(9) . . no
C23 H7 0.957(13) . . no
C24 H8 0.991(16) . . no
C32 H9 0.976(18) . . no
C33 H10 0.97(2) . . no
C34 H11 0.972(14) . . no
C43 H12 0.969(13) . . no
C44 H13 0.957(8) . . no
C45 H14 0.985(14) . . no
C46 H15 0.987(13) . . no
C52 H16 0.924(11) . . no
C53 H17 0.973(16) . . no
C54 H18 0.957(6) . . no
C55 H19 0.979(11) . . no
C63 H20 0.972(17) . . no
C64 H21 0.990(15) . . no
C65 H22 0.990(8) . . no
C66 H23 1.000(15) . . no
C73 H24 0.981(14) . . no
C74 H25 0.90(5) . . no
C80 H26 0.989(9) . . no
C81 H27 0.98(3) . . no
C82 H28 0.96(2) . . no
C83 H29 0.959(9) . . no
C86 H30 0.98(2) . . no
C87 H31 0.971(12) . . no
C88 H32 0.99(3) . . no
C89 H33 0.978(18) . . no
C92 H34 0.95(2) . . no
C93 H35 0.98(2) . . no
C94 H36 0.949(8) . . no
C95 H37 0.96(2) . . no
C98 H38 0.967(10) . . no
C99 H39 0.95(3) . . no
C100 H40 0.99(2) . . no
C101 H41 0.981(10) . . no
C104 H42 0.966(11) . . no
C104 H43 0.99(2) . . no
C107 H44 0.96(4) . . no
C107 H45 0.99(5) . . no
