#------------------------------------------------------------------------------
#$Date: 2017-09-27 16:12:17 +0300 (Wed, 27 Sep 2017) $
#$Revision: 201370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/45/7014502.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_7014502
loop_
_publ_author_name
'Bi, Yanfeng'
'Liao, Wuping'
'Wang, Xiaofei'
'Wang, Xinwu'
'Zhang, Hongjie'
_publ_section_title
;
 Mn(4)-hinged bithiacalix[4]arenes accommodating fullerenes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1849
_journal_page_last               1851
_journal_paper_doi               10.1039/c0dt00913j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C96 H56 Mn4 O8 S8, 2(CHCl3)'
_chemical_formula_sum            'C98 H58 Cl6 Mn4 O8 S8'
_chemical_formula_weight         2052.38
_chemical_name_common            (Mn4(C48H28O4S4)2)(CHCl3)2
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.0520(10)
_cell_angle_beta                 90.3890(10)
_cell_angle_gamma                113.0350(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2061(6)
_cell_length_b                   13.6364(6)
_cell_length_c                   14.9448(7)
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.43
_cell_volume                     2148.99(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10999
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8000
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.631
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+4.5291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                5887
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00913J.TXT
_cod_data_source_block           Compound_746727
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2148.98(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014502
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.12879(6) 0.08631(6) 0.06658(5) 0.02600(19) Uani 1 1 d . . .
Mn2 Mn -0.03576(5) 0.00486(6) -0.14948(5) 0.02651(19) Uani 1 1 d . . .
S1 S -0.06893(10) 0.33094(11) 0.18041(9) 0.0315(3) Uani 1 1 d . . .
S2 S 0.08024(10) 0.19450(11) -0.18068(9) 0.0307(3) Uani 1 1 d . . .
S3 S 0.35115(9) 0.04933(10) -0.04092(9) 0.0260(3) Uani 1 1 d . . .
S4 S 0.20164(10) 0.18468(10) 0.31971(9) 0.0287(3) Uani 1 1 d . . .
O1 O -0.0271(3) 0.1615(3) -0.0145(3) 0.0436(9) Uani 1 1 d . . .
O2 O 0.1369(3) 0.0572(3) -0.0957(3) 0.0444(9) Uani 1 1 d . . .
O3 O 0.1833(3) 0.0431(3) 0.0934(2) 0.0311(7) Uani 1 1 d . . .
O4 O 0.0173(3) 0.1571(3) 0.1799(3) 0.0435(9) Uani 1 1 d . . .
C1 C 0.0205(4) 0.2766(4) 0.0072(4) 0.0311(10) Uani 1 1 d . . .
C2 C 0.0145(4) 0.3709(4) 0.0973(4) 0.0314(10) Uani 1 1 d . . .
C3 C 0.0682(4) 0.4927(4) 0.1206(4) 0.0374(12) Uani 1 1 d . . .
H3A H 0.0616 0.5543 0.1814 0.045 Uiso 1 1 calc R . .
C4 C 0.1321(4) 0.5260(4) 0.0556(4) 0.0390(12) Uani 1 1 d . . .
C5 C 0.1345(4) 0.4333(5) -0.0346(4) 0.0369(12) Uani 1 1 d . . .
H5A H 0.1752 0.4534 -0.0808 0.044 Uiso 1 1 calc R . .
C6 C 0.0785(4) 0.3114(4) -0.0594(4) 0.0304(10) Uani 1 1 d . . .
C7 C 0.2245(4) 0.1276(4) -0.1145(3) 0.0282(10) Uani 1 1 d . . .
C8 C 0.2148(4) 0.2008(4) -0.1541(4) 0.0279(10) Uani 1 1 d . . .
C9 C 0.3079(4) 0.2766(4) -0.1727(4) 0.0316(11) Uani 1 1 d . . .
H9A H 0.2996 0.3271 -0.1970 0.038 Uiso 1 1 calc R . .
C10 C 0.4128(4) 0.2796(4) -0.1564(4) 0.0298(10) Uani 1 1 d . . .
C11 C 0.4241(4) 0.2069(4) -0.1188(3) 0.0275(10) Uani 1 1 d . . .
H11A H 0.4952 0.2072 -0.1081 0.033 Uiso 1 1 calc R . .
C12 C 0.3319(4) 0.1338(4) -0.0968(3) 0.0255(9) Uani 1 1 d . . .
C13 C 0.2842(4) 0.1349(4) 0.1430(3) 0.0257(10) Uani 1 1 d . . .
C14 C 0.3735(4) 0.1545(4) 0.0927(3) 0.0244(9) Uani 1 1 d . . .
C15 C 0.4774(4) 0.2564(4) 0.1447(4) 0.0300(10) Uani 1 1 d . . .
H23A H 0.5365 0.2677 0.1091 0.036 Uiso 1 1 calc R . .
C16 C 0.4965(4) 0.3416(4) 0.2474(4) 0.0314(11) Uani 1 1 d . . .
C17 C 0.4113(4) 0.3181(4) 0.2998(4) 0.0312(10) Uani 1 1 d . . .
H21A H 0.4244 0.3731 0.3713 0.037 Uiso 1 1 calc R . .
C18 C 0.3081(4) 0.2163(4) 0.2495(4) 0.0279(10) Uani 1 1 d . . .
C19 C 0.0667(4) 0.2669(4) 0.2615(3) 0.0292(10) Uani 1 1 d . . .
C20 C 0.1543(4) 0.2966(4) 0.3377(3) 0.0266(10) Uani 1 1 d . . .
C21 C 0.2068(4) 0.4129(4) 0.4245(4) 0.0318(11) Uani 1 1 d . . .
H17A H 0.2652 0.4302 0.4748 0.038 Uiso 1 1 calc R . .
C22 C 0.1755(4) 0.5042(4) 0.4391(4) 0.0328(11) Uani 1 1 d . . .
C23 C 0.0885(4) 0.4761(4) 0.3653(4) 0.0321(11) Uani 1 1 d . . .
H15A H 0.0648 0.5370 0.3751 0.039 Uiso 1 1 calc R . .
C24 C 0.0354(4) 0.3604(4) 0.2771(4) 0.0294(10) Uani 1 1 d . . .
C25 C 0.1949(5) 0.6577(5) 0.0834(5) 0.0457(14) Uani 1 1 d . . .
C26 C 0.2105(8) 0.7528(6) 0.1795(6) 0.084(3) Uani 1 1 d . . .
H26A H 0.1769 0.7352 0.2297 0.101 Uiso 1 1 calc R . .
C27 C 0.2750(9) 0.8752(7) 0.2052(8) 0.103(3) Uani 1 1 d . . .
H27A H 0.2839 0.9396 0.2721 0.124 Uiso 1 1 calc R . .
C28 C 0.3249(7) 0.9023(7) 0.1346(8) 0.081(3) Uani 1 1 d . . .
H28A H 0.3704 0.9853 0.1526 0.097 Uiso 1 1 calc R . .
C29 C 0.3094(5) 0.8109(7) 0.0395(7) 0.071(2) Uani 1 1 d . . .
H29A H 0.3427 0.8298 -0.0103 0.085 Uiso 1 1 calc R . .
C30 C 0.2458(5) 0.6897(5) 0.0129(6) 0.0543(16) Uani 1 1 d . . .
H30A H 0.2365 0.6267 -0.0549 0.065 Uiso 1 1 calc R . .
C31 C 0.5127(4) 0.3595(4) -0.1783(4) 0.0312(11) Uani 1 1 d . . .
C32 C 0.5515(4) 0.4861(4) -0.1259(4) 0.0357(11) Uani 1 1 d . . .
H32A H 0.5145 0.5226 -0.0759 0.043 Uiso 1 1 calc R . .
C33 C 0.6447(4) 0.5595(5) -0.1467(4) 0.0399(12) Uani 1 1 d . . .
H33A H 0.6728 0.6462 -0.1091 0.048 Uiso 1 1 calc R . .
C34 C 0.6959(4) 0.5071(5) -0.2209(5) 0.0447(14) Uani 1 1 d . . .
H34A H 0.7583 0.5577 -0.2358 0.054 Uiso 1 1 calc R . .
C35 C 0.6576(5) 0.3814(6) -0.2744(5) 0.0478(14) Uani 1 1 d . . .
H35A H 0.6933 0.3452 -0.3261 0.057 Uiso 1 1 calc R . .
C36 C 0.5666(5) 0.3083(5) -0.2519(5) 0.0437(13) Uani 1 1 d . . .
H36A H 0.5411 0.2219 -0.2876 0.052 Uiso 1 1 calc R . .
C37 C 0.6035(4) 0.4583(5) 0.2986(4) 0.0362(12) Uani 1 1 d . . .
C38 C 0.7064(4) 0.4589(5) 0.2813(4) 0.0439(13) Uani 1 1 d . . .
H48A H 0.7098 0.3835 0.2392 0.053 Uiso 1 1 calc R . .
C39 C 0.8056(5) 0.5691(6) 0.3252(5) 0.0522(15) Uani 1 1 d . . .
H47A H 0.8761 0.5688 0.3136 0.063 Uiso 1 1 calc R . .
C40 C 0.8000(5) 0.6777(5) 0.3850(4) 0.0520(15) Uani 1 1 d . . .
H46A H 0.8669 0.7530 0.4143 0.062 Uiso 1 1 calc R . .
C41 C 0.6973(5) 0.6788(5) 0.4031(4) 0.0463(14) Uani 1 1 d . . .
H45A H 0.6943 0.7544 0.4455 0.056 Uiso 1 1 calc R . .
C42 C 0.5992(4) 0.5691(5) 0.3590(4) 0.0398(12) Uani 1 1 d . . .
H44A H 0.5287 0.5698 0.3702 0.048 Uiso 1 1 calc R . .
C43 C 0.2383(4) 0.6303(4) 0.5294(4) 0.0357(11) Uani 1 1 d . . .
C44 C 0.3556(5) 0.6841(5) 0.5556(4) 0.0471(14) Uani 1 1 d . . .
H42A H 0.3943 0.6397 0.5157 0.057 Uiso 1 1 calc R . .
C45 C 0.4179(6) 0.8024(5) 0.6395(5) 0.0570(16) Uani 1 1 d . . .
H41A H 0.4980 0.8383 0.6556 0.068 Uiso 1 1 calc R . .
C46 C 0.3622(6) 0.8662(6) 0.6985(5) 0.0611(18) Uani 1 1 d . . .
H40A H 0.4036 0.9464 0.7558 0.073 Uiso 1 1 calc R . .
C47 C 0.2443(6) 0.8125(5) 0.6738(4) 0.0584(17) Uani 1 1 d . . .
H39A H 0.2056 0.8560 0.7151 0.070 Uiso 1 1 calc R . .
C48 C 0.1828(5) 0.6953(5) 0.5887(4) 0.0465(14) Uani 1 1 d . . .
H38A H 0.1027 0.6603 0.5715 0.056 Uiso 1 1 calc R . .
C49 C -0.1509(10) 0.0092(13) -0.5550(9) 0.081(3) Uani 0.567(4) 1 d PD A 1
H49A H -0.1604 -0.0719 -0.6031 0.097 Uiso 0.567(4) 1 d PR A 1
Cl1 Cl -0.0642(3) 0.0970(4) -0.5992(3) 0.1001(11) Uani 0.567(4) 1 d PD A 1
Cl2 Cl -0.2862(3) -0.0033(5) -0.5620(4) 0.1001(11) Uani 0.567(4) 1 d PD A 1
Cl3 Cl -0.0955(3) 0.0369(4) -0.4367(3) 0.1001(11) Uani 0.567(4) 1 d PD A 1
C50 C -0.2381(12) 0.0836(15) -0.4981(10) 0.081(3) Uani 0.433(4) 1 d PD A 2
H50A H -0.2297 0.1455 -0.5107 0.097 Uiso 0.433(4) 1 d PR A 2
Cl4 Cl -0.1189(7) 0.1613(8) -0.4020(5) 0.143(2) Uani 0.433(4) 1 d PD A 2
Cl5 Cl -0.3593(7) 0.0270(7) -0.4653(5) 0.143(2) Uani 0.433(4) 1 d PD A 2
Cl6 Cl -0.2228(7) -0.0289(7) -0.6124(5) 0.143(2) Uani 0.433(4) 1 d PD A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Mn1 O3 70.35(12) . 2 ?
O1 Mn1 O4 90.13(16) . . ?
O3 Mn1 O4 133.20(13) 2 . ?
O1 Mn1 O2 129.83(15) . 2 ?
O3 Mn1 O2 88.89(14) 2 2 ?
O4 Mn1 O2 71.33(14) . 2 ?
O1 Mn1 S3 136.22(12) . 2 ?
O3 Mn1 S3 76.05(9) 2 2 ?
O4 Mn1 S3 133.63(12) . 2 ?
O2 Mn1 S3 75.30(9) 2 2 ?
O1 Mn1 S1 75.93(9) . . ?
O3 Mn1 S1 134.25(10) 2 . ?
O4 Mn1 S1 75.37(10) . . ?
O2 Mn1 S1 136.82(12) 2 . ?
S3 Mn1 S1 111.49(4) 2 . ?
O3 Mn2 O1 69.93(12) 2 . ?
O3 Mn2 O2 134.40(14) 2 . ?
O1 Mn2 O2 90.00(16) . . ?
O3 Mn2 O4 94.20(14) 2 2 ?
O1 Mn2 O4 134.98(15) . 2 ?
O2 Mn2 O4 71.22(14) . 2 ?
O3 Mn2 S2 132.55(10) 2 . ?
O1 Mn2 S2 75.65(9) . . ?
O2 Mn2 S2 75.54(9) . . ?
O4 Mn2 S2 133.19(11) 2 . ?
O3 Mn2 S4 74.88(9) 2 2 ?
O1 Mn2 S4 134.56(12) . 2 ?
O2 Mn2 S4 135.43(12) . 2 ?
O4 Mn2 S4 74.35(9) 2 2 ?
S2 Mn2 S4 110.89(4) . 2 ?
C24 S1 C2 101.9(2) . . ?
C24 S1 Mn1 95.21(15) . . ?
C2 S1 Mn1 95.00(16) . . ?
C8 S2 C6 102.1(2) . . ?
C8 S2 Mn2 95.50(15) . . ?
C6 S2 Mn2 95.88(15) . . ?
C14 S3 C12 100.4(2) . . ?
C14 S3 Mn1 95.39(14) . 2 ?
C12 S3 Mn1 95.28(15) . 2 ?
C20 S4 C18 100.3(2) . . ?
C20 S4 Mn2 96.01(15) . 2 ?
C18 S4 Mn2 95.38(15) . 2 ?
C1 O1 Mn1 128.1(3) . . ?
C1 O1 Mn2 127.9(3) . . ?
Mn1 O1 Mn2 103.61(13) . . ?
C7 O2 Mn2 126.3(3) . . ?
C7 O2 Mn1 125.6(3) . 2 ?
Mn2 O2 Mn1 103.27(13) . 2 ?
C13 O3 Mn2 129.2(3) . 2 ?
C13 O3 Mn1 127.3(3) . 2 ?
Mn2 O3 Mn1 103.47(13) 2 2 ?
C19 O4 Mn1 127.1(3) . . ?
C19 O4 Mn2 128.1(3) . 2 ?
Mn1 O4 Mn2 103.18(13) . 2 ?
O1 C1 C6 121.5(4) . . ?
O1 C1 C2 122.1(4) . . ?
C6 C1 C2 116.4(4) . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 S1 119.8(4) . . ?
C1 C2 S1 118.8(3) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C25 121.2(5) . . ?
C3 C4 C25 121.0(5) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 S2 119.1(4) . . ?
C1 C6 S2 119.0(3) . . ?
O2 C7 C12 121.9(4) . . ?
O2 C7 C8 121.3(4) . . ?
C12 C7 C8 116.8(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 S2 119.7(4) . . ?
C7 C8 S2 119.0(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 C31 120.8(4) . . ?
C11 C10 C31 120.3(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 S3 119.4(4) . . ?
C7 C12 S3 118.9(3) . . ?
O3 C13 C14 121.6(4) . . ?
O3 C13 C18 121.3(4) . . ?
C14 C13 C18 117.0(4) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 S3 119.7(3) . . ?
C13 C14 S3 119.3(3) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H23A 119.4 . . ?
C14 C15 H23A 119.4 . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C37 120.5(4) . . ?
C17 C16 C37 121.3(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H21A 119.4 . . ?
C16 C17 H21A 119.4 . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 S4 120.4(4) . . ?
C13 C18 S4 118.6(3) . . ?
O4 C19 C24 121.8(4) . . ?
O4 C19 C20 121.0(4) . . ?
C24 C19 C20 117.1(4) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 S4 119.5(4) . . ?
C19 C20 S4 119.2(3) . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H17A 119.4 . . ?
C20 C21 H17A 119.4 . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 C43 119.9(5) . . ?
C23 C22 C43 121.7(5) . . ?
C22 C23 C24 121.4(5) . . ?
C22 C23 H15A 119.3 . . ?
C24 C23 H15A 119.3 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 S1 120.2(4) . . ?
C19 C24 S1 119.1(3) . . ?
C26 C25 C30 116.4(5) . . ?
C26 C25 C4 122.6(6) . . ?
C30 C25 C4 120.9(6) . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 120.2(9) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 121.0(8) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 121.4(7) . . ?
C29 C30 H30A 119.3 . . ?
C25 C30 H30A 119.3 . . ?
C36 C31 C32 119.0(4) . . ?
C36 C31 C10 120.5(4) . . ?
C32 C31 C10 120.6(4) . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35A 120.3 . . ?
C36 C35 H35A 120.3 . . ?
C31 C36 C35 120.9(5) . . ?
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C42 119.2(5) . . ?
C38 C37 C16 121.0(5) . . ?
C42 C37 C16 119.7(5) . . ?
C37 C38 C39 120.7(6) . . ?
C37 C38 H48A 119.6 . . ?
C39 C38 H48A 119.6 . . ?
C40 C39 C38 119.4(6) . . ?
C40 C39 H47A 120.3 . . ?
C38 C39 H47A 120.3 . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H46A 119.7 . . ?
C41 C40 H46A 119.7 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H45A 120.2 . . ?
C40 C41 H45A 120.2 . . ?
C41 C42 C37 120.4(5) . . ?
C41 C42 H44A 119.8 . . ?
C37 C42 H44A 119.8 . . ?
C48 C43 C44 118.8(5) . . ?
C48 C43 C22 121.7(5) . . ?
C44 C43 C22 119.5(5) . . ?
C43 C44 C45 121.4(6) . . ?
C43 C44 H42A 119.3 . . ?
C45 C44 H42A 119.3 . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H41A 120.2 . . ?
C44 C45 H41A 120.2 . . ?
C45 C46 C47 119.6(5) . . ?
C45 C46 H40A 120.2 . . ?
C47 C46 H40A 120.2 . . ?
C46 C47 C48 120.5(6) . . ?
C46 C47 H39A 119.8 . . ?
C48 C47 H39A 119.8 . . ?
C43 C48 C47 120.2(6) . . ?
C43 C48 H38A 119.9 . . ?
C47 C48 H38A 119.9 . . ?
Cl1 C49 Cl3 115.5(7) . . ?
Cl1 C49 Cl2 115.9(8) . . ?
Cl3 C49 Cl2 111.1(7) . . ?
Cl1 C49 H49A 103.4 . . ?
Cl3 C49 H49A 105.0 . . ?
Cl2 C49 H49A 104.4 . . ?
C49 Cl2 H50A 87.4 . . ?
Cl5 C50 Cl4 115.1(9) . . ?
Cl5 C50 Cl6 112.8(9) . . ?
Cl4 C50 Cl6 110.2(9) . . ?
Cl5 C50 H50A 113.8 . . ?
Cl4 C50 H50A 98.4 . . ?
Cl6 C50 H50A 105.2 . . ?
C50 Cl6 H49A 118.0 . . ?
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 O1 2.097(3) . ?
Mn1 O3 2.120(3) 2 ?
Mn1 O4 2.128(3) . ?
Mn1 O2 2.154(3) 2 ?
Mn1 S3 2.6983(12) 2 ?
Mn1 S1 2.7209(13) . ?
Mn2 O3 2.110(3) 2 ?
Mn2 O1 2.129(3) . ?
Mn2 O2 2.130(3) . ?
Mn2 O4 2.158(4) 2 ?
Mn2 S2 2.6940(13) . ?
Mn2 S4 2.7319(13) 2 ?
S1 C24 1.778(5) . ?
S1 C2 1.794(5) . ?
S2 C8 1.778(5) . ?
S2 C6 1.797(5) . ?
S3 C14 1.786(4) . ?
S3 C12 1.786(5) . ?
S3 Mn1 2.6983(12) 2 ?
S4 C20 1.780(5) . ?
S4 C18 1.794(5) . ?
S4 Mn2 2.7320(13) 2 ?
O1 C1 1.314(6) . ?
O2 C7 1.311(5) . ?
O2 Mn1 2.154(3) 2 ?
O3 C13 1.314(5) . ?
O3 Mn2 2.110(3) 2 ?
O3 Mn1 2.120(3) 2 ?
O4 C19 1.311(5) . ?
O4 Mn2 2.158(4) 2 ?
C1 C6 1.399(7) . ?
C1 C2 1.407(7) . ?
C2 C3 1.390(7) . ?
C3 C4 1.405(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(8) . ?
C4 C25 1.495(7) . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C7 C12 1.404(6) . ?
C7 C8 1.414(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.387(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.393(7) . ?
C10 C31 1.496(6) . ?
C11 C12 1.392(6) . ?
C11 H11A 0.9500 . ?
C13 C14 1.406(6) . ?
C13 C18 1.406(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.383(7) . ?
C15 H23A 0.9500 . ?
C16 C17 1.392(7) . ?
C16 C37 1.494(6) . ?
C17 C18 1.381(6) . ?
C17 H21A 0.9500 . ?
C19 C24 1.412(7) . ?
C19 C20 1.413(7) . ?
C20 C21 1.391(6) . ?
C21 C22 1.387(7) . ?
C21 H17A 0.9500 . ?
C22 C23 1.392(7) . ?
C22 C43 1.491(6) . ?
C23 C24 1.395(6) . ?
C23 H15A 0.9500 . ?
C25 C26 1.370(10) . ?
C25 C30 1.399(9) . ?
C26 C27 1.400(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.364(13) . ?
C27 H27A 0.9500 . ?
C28 C29 1.342(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.382(7) . ?
C31 C32 1.388(7) . ?
C32 C33 1.391(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(7) . ?
C37 C42 1.388(7) . ?
C38 C39 1.398(7) . ?
C38 H48A 0.9500 . ?
C39 C40 1.371(9) . ?
C39 H47A 0.9500 . ?
C40 C41 1.388(9) . ?
C40 H46A 0.9500 . ?
C41 C42 1.388(7) . ?
C41 H45A 0.9500 . ?
C42 H44A 0.9500 . ?
C43 C48 1.383(8) . ?
C43 C44 1.390(8) . ?
C44 C45 1.399(8) . ?
C44 H42A 0.9500 . ?
C45 C46 1.373(9) . ?
C45 H41A 0.9500 . ?
C46 C47 1.397(10) . ?
C46 H40A 0.9500 . ?
C47 C48 1.397(8) . ?
C47 H39A 0.9500 . ?
C48 H38A 0.9500 . ?
C49 Cl1 1.685(11) . ?
C49 Cl3 1.722(11) . ?
C49 Cl2 1.726(13) . ?
C49 H49A 0.9600 . ?
Cl2 H50A 1.6287 . ?
C50 Cl5 1.669(14) . ?
C50 Cl4 1.716(14) . ?
C50 Cl6 1.781(14) . ?
C50 H50A 0.9126 . ?
Cl6 H49A 1.2214 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mn1 S1 C24 -102.69(19) . . . . ?
O3 Mn1 S1 C24 -145.97(19) 2 . . . ?
O4 Mn1 S1 C24 -8.80(18) . . . . ?
O2 Mn1 S1 C24 31.6(2) 2 . . . ?
S3 Mn1 S1 C24 122.77(15) 2 . . . ?
O1 Mn1 S1 C2 -0.2(2) . . . . ?
O3 Mn1 S1 C2 -43.5(2) 2 . . . ?
O4 Mn1 S1 C2 93.65(19) . . . . ?
O2 Mn1 S1 C2 134.0(2) 2 . . . ?
S3 Mn1 S1 C2 -134.77(16) 2 . . . ?
O3 Mn2 S2 C8 148.26(19) 2 . . . ?
O1 Mn2 S2 C8 104.0(2) . . . . ?
O2 Mn2 S2 C8 10.18(19) . . . . ?
O4 Mn2 S2 C8 -35.6(2) 2 . . . ?
S4 Mn2 S2 C8 -123.38(16) 2 . . . ?
O3 Mn2 S2 C6 45.4(2) 2 . . . ?
O1 Mn2 S2 C6 1.13(19) . . . . ?
O2 Mn2 S2 C6 -92.65(19) . . . . ?
O4 Mn2 S2 C6 -138.4(2) 2 . . . ?
S4 Mn2 S2 C6 133.79(16) 2 . . . ?
O3 Mn1 O1 C1 146.5(5) 2 . . . ?
O4 Mn1 O1 C1 -77.0(4) . . . . ?
O2 Mn1 O1 C1 -142.4(4) 2 . . . ?
S3 Mn1 O1 C1 104.4(4) 2 . . . ?
S1 Mn1 O1 C1 -2.1(4) . . . . ?
O3 Mn1 O1 Mn2 -26.90(15) 2 . . . ?
O4 Mn1 O1 Mn2 109.66(17) . . . . ?
O2 Mn1 O1 Mn2 44.2(3) 2 . . . ?
S3 Mn1 O1 Mn2 -68.9(2) 2 . . . ?
S1 Mn1 O1 Mn2 -175.47(18) . . . . ?
O3 Mn2 O1 C1 -146.3(5) 2 . . . ?
O2 Mn2 O1 C1 75.6(4) . . . . ?
O4 Mn2 O1 C1 138.5(4) 2 . . . ?
S2 Mn2 O1 C1 0.5(4) . . . . ?
S4 Mn2 O1 C1 -104.8(4) 2 . . . ?
O3 Mn2 O1 Mn1 27.11(15) 2 . . . ?
O2 Mn2 O1 Mn1 -111.04(17) . . . . ?
O4 Mn2 O1 Mn1 -48.1(3) 2 . . . ?
S2 Mn2 O1 Mn1 173.90(18) . . . . ?
S4 Mn2 O1 Mn1 68.6(2) 2 . . . ?
O3 Mn2 O2 C7 -151.7(4) 2 . . . ?
O1 Mn2 O2 C7 -90.4(4) . . . . ?
O4 Mn2 O2 C7 131.3(4) 2 . . . ?
S2 Mn2 O2 C7 -15.3(4) . . . . ?
S4 Mn2 O2 C7 90.0(4) 2 . . . ?
O3 Mn2 O2 Mn1 52.0(3) 2 . . 2 ?
O1 Mn2 O2 Mn1 113.28(17) . . . 2 ?
O4 Mn2 O2 Mn1 -25.02(16) 2 . . 2 ?
S2 Mn2 O2 Mn1 -171.56(17) . . . 2 ?
S4 Mn2 O2 Mn1 -66.3(2) 2 . . 2 ?
O1 Mn1 O4 C19 86.4(4) . . . . ?
O3 Mn1 O4 C19 149.0(3) 2 . . . ?
O2 Mn1 O4 C19 -141.1(4) 2 . . . ?
S3 Mn1 O4 C19 -95.0(4) 2 . . . ?
S1 Mn1 O4 C19 11.0(4) . . . . ?
O1 Mn1 O4 Mn2 -107.46(17) . . . 2 ?
O3 Mn1 O4 Mn2 -44.8(3) 2 . . 2 ?
O2 Mn1 O4 Mn2 25.02(15) 2 . . 2 ?
S3 Mn1 O4 Mn2 71.21(19) 2 . . 2 ?
S1 Mn1 O4 Mn2 177.12(17) . . . 2 ?
Mn1 O1 C1 C6 -174.5(3) . . . . ?
Mn2 O1 C1 C6 -2.7(7) . . . . ?
Mn1 O1 C1 C2 4.5(7) . . . . ?
Mn2 O1 C1 C2 176.3(3) . . . . ?
O1 C1 C2 C3 178.0(5) . . . . ?
C6 C1 C2 C3 -2.9(7) . . . . ?
O1 C1 C2 S1 -4.4(7) . . . . ?
C6 C1 C2 S1 174.7(4) . . . . ?
C24 S1 C2 C3 -83.7(4) . . . . ?
Mn1 S1 C2 C3 179.9(4) . . . . ?
C24 S1 C2 C1 98.7(4) . . . . ?
Mn1 S1 C2 C1 2.3(4) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
S1 C2 C3 C4 -178.7(4) . . . . ?
C2 C3 C4 C5 3.6(7) . . . . ?
C2 C3 C4 C25 -176.8(5) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C25 C4 C5 C6 178.4(5) . . . . ?
C4 C5 C6 C1 -2.3(8) . . . . ?
C4 C5 C6 S2 177.5(4) . . . . ?
O1 C1 C6 C5 -176.3(5) . . . . ?
C2 C1 C6 C5 4.6(7) . . . . ?
O1 C1 C6 S2 3.9(7) . . . . ?
C2 C1 C6 S2 -175.2(3) . . . . ?
C8 S2 C6 C5 80.4(4) . . . . ?
Mn2 S2 C6 C5 177.3(4) . . . . ?
C8 S2 C6 C1 -99.7(4) . . . . ?
Mn2 S2 C6 C1 -2.8(4) . . . . ?
Mn2 O2 C7 C12 -164.7(3) . . . . ?
Mn1 O2 C7 C12 -13.5(6) 2 . . . ?
Mn2 O2 C7 C8 15.1(7) . . . . ?
Mn1 O2 C7 C8 166.3(3) 2 . . . ?
O2 C7 C8 C9 179.1(4) . . . . ?
C12 C7 C8 C9 -1.0(7) . . . . ?
O2 C7 C8 S2 -1.1(6) . . . . ?
C12 C7 C8 S2 178.7(3) . . . . ?
C6 S2 C8 C9 -91.3(4) . . . . ?
Mn2 S2 C8 C9 171.4(4) . . . . ?
C6 S2 C8 C7 88.9(4) . . . . ?
Mn2 S2 C8 C7 -8.3(4) . . . . ?
C7 C8 C9 C10 2.2(7) . . . . ?
S2 C8 C9 C10 -177.5(4) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C31 178.9(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C31 C10 C11 C12 179.0(4) . . . . ?
C10 C11 C12 C7 2.0(7) . . . . ?
C10 C11 C12 S3 -176.0(3) . . . . ?
O2 C7 C12 C11 178.8(4) . . . . ?
C8 C7 C12 C11 -1.1(7) . . . . ?
O2 C7 C12 S3 -3.2(6) . . . . ?
C8 C7 C12 S3 176.9(3) . . . . ?
C14 S3 C12 C11 94.1(4) . . . . ?
Mn1 S3 C12 C11 -169.4(3) 2 . . . ?
C14 S3 C12 C7 -84.0(4) . . . . ?
Mn1 S3 C12 C7 12.5(4) 2 . . . ?
Mn2 O3 C13 C14 -179.1(3) 2 . . . ?
Mn1 O3 C13 C14 -3.2(6) 2 . . . ?
Mn2 O3 C13 C18 2.4(6) 2 . . . ?
Mn1 O3 C13 C18 178.3(3) 2 . . . ?
O3 C13 C14 C15 175.8(4) . . . . ?
C18 C13 C14 C15 -5.6(6) . . . . ?
O3 C13 C14 S3 -2.2(6) . . . . ?
C18 C13 C14 S3 176.4(3) . . . . ?
C12 S3 C14 C15 -77.1(4) . . . . ?
Mn1 S3 C14 C15 -173.5(4) 2 . . . ?
C12 S3 C14 C13 101.0(4) . . . . ?
Mn1 S3 C14 C13 4.6(4) 2 . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
S3 C14 C15 C16 178.0(4) . . . . ?
C14 C15 C16 C17 4.7(7) . . . . ?
C14 C15 C16 C37 -172.3(4) . . . . ?
C15 C16 C17 C18 -3.7(7) . . . . ?
C37 C16 C17 C18 173.3(5) . . . . ?
C16 C17 C18 C13 -2.1(7) . . . . ?
C16 C17 C18 S4 177.5(4) . . . . ?
O3 C13 C18 C17 -174.8(4) . . . . ?
C14 C13 C18 C17 6.6(7) . . . . ?
O3 C13 C18 S4 5.6(6) . . . . ?
C14 C13 C18 S4 -173.0(3) . . . . ?
C20 S4 C18 C17 75.4(4) . . . . ?
Mn2 S4 C18 C17 172.5(4) 2 . . . ?
C20 S4 C18 C13 -105.0(4) . . . . ?
Mn2 S4 C18 C13 -7.9(4) 2 . . . ?
Mn1 O4 C19 C24 -8.6(6) . . . . ?
Mn2 O4 C19 C24 -171.4(3) 2 . . . ?
Mn1 O4 C19 C20 171.5(3) . . . . ?
Mn2 O4 C19 C20 8.8(6) 2 . . . ?
O4 C19 C20 C21 -179.9(4) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
O4 C19 C20 S4 2.5(6) . . . . ?
C24 C19 C20 S4 -177.4(3) . . . . ?
C18 S4 C20 C21 -89.4(4) . . . . ?
Mn2 S4 C20 C21 174.0(3) 2 . . . ?
C18 S4 C20 C19 88.3(4) . . . . ?
Mn2 S4 C20 C19 -8.3(4) 2 . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
S4 C20 C21 C22 177.3(4) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C20 C21 C22 C43 -176.1(4) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C43 C22 C23 C24 175.4(4) . . . . ?
C22 C23 C24 C19 1.6(7) . . . . ?
C22 C23 C24 S1 -175.8(4) . . . . ?
O4 C19 C24 C23 179.3(4) . . . . ?
C20 C19 C24 C23 -0.9(6) . . . . ?
O4 C19 C24 S1 -3.3(6) . . . . ?
C20 C19 C24 S1 176.6(3) . . . . ?
C2 S1 C24 C23 90.3(4) . . . . ?
Mn1 S1 C24 C23 -173.4(4) . . . . ?
C2 S1 C24 C19 -87.1(4) . . . . ?
Mn1 S1 C24 C19 9.1(4) . . . . ?
C5 C4 C25 C26 -168.5(6) . . . . ?
C3 C4 C25 C26 11.9(9) . . . . ?
C5 C4 C25 C30 8.3(8) . . . . ?
C3 C4 C25 C30 -171.4(5) . . . . ?
C30 C25 C26 C27 -0.5(12) . . . . ?
C4 C25 C26 C27 176.4(8) . . . . ?
C25 C26 C27 C28 -0.7(15) . . . . ?
C26 C27 C28 C29 1.8(14) . . . . ?
C27 C28 C29 C30 -1.6(12) . . . . ?
C28 C29 C30 C25 0.3(10) . . . . ?
C26 C25 C30 C29 0.7(9) . . . . ?
C4 C25 C30 C29 -176.3(5) . . . . ?
C9 C10 C31 C36 -118.0(6) . . . . ?
C11 C10 C31 C36 62.1(7) . . . . ?
C9 C10 C31 C32 61.1(7) . . . . ?
C11 C10 C31 C32 -118.7(5) . . . . ?
C36 C31 C32 C33 -1.1(8) . . . . ?
C10 C31 C32 C33 179.7(5) . . . . ?
C31 C32 C33 C34 2.2(8) . . . . ?
C32 C33 C34 C35 -1.5(8) . . . . ?
C33 C34 C35 C36 -0.2(9) . . . . ?
C32 C31 C36 C35 -0.6(8) . . . . ?
C10 C31 C36 C35 178.6(5) . . . . ?
C34 C35 C36 C31 1.3(9) . . . . ?
C15 C16 C37 C38 -42.2(7) . . . . ?
C17 C16 C37 C38 140.9(5) . . . . ?
C15 C16 C37 C42 133.5(5) . . . . ?
C17 C16 C37 C42 -43.4(7) . . . . ?
C42 C37 C38 C39 0.9(8) . . . . ?
C16 C37 C38 C39 176.7(5) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C38 C39 C40 C41 0.7(9) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C40 C41 C42 C37 1.2(8) . . . . ?
C38 C37 C42 C41 -1.2(8) . . . . ?
C16 C37 C42 C41 -177.0(5) . . . . ?
C21 C22 C43 C48 -135.7(5) . . . . ?
C23 C22 C43 C48 47.3(7) . . . . ?
C21 C22 C43 C44 43.9(7) . . . . ?
C23 C22 C43 C44 -133.1(5) . . . . ?
C48 C43 C44 C45 -0.6(9) . . . . ?
C22 C43 C44 C45 179.8(5) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C45 C46 C47 -0.2(10) . . . . ?
C45 C46 C47 C48 -1.0(10) . . . . ?
C44 C43 C48 C47 -0.6(8) . . . . ?
C22 C43 C48 C47 179.0(5) . . . . ?
C46 C47 C48 C43 1.4(9) . . . . ?
