#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:48:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228940 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229958.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_7229958
loop_
_publ_author_name
'Ovsyannikov, A. S.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: high dimensional coordination networks based on
 methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the
 1,3-alternate conformation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1130
_journal_paper_doi               10.1039/C7CE02105D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C35 H39 Mn N2 O5 S4), 4(C5 H5 N), H2 O'
_chemical_formula_sum            'C90 H100 Mn2 N8 O11 S8'
_chemical_formula_weight         1836.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.950(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1233(11)
_cell_length_b                   19.3037(10)
_cell_length_c                   21.8209(12)
_cell_measurement_reflns_used    117000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     9317.0(8)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            117823
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.113
_diffrn_reflns_theta_min         1.400
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       prism
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         13616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+22.4638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10326
_reflns_number_total             13616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce02105d1.cif
_cod_data_source_block           e3373a_a
_cod_depositor_comments
'Adding full bibliography for 7229954--7229959.cif.'
_cod_database_code               7229958
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.69961(2) 0.24446(2) 0.58043(2) 0.02227(10) Uani 1 1 d . . .
S1 S 0.5000 0.19156(4) 0.7500 0.02417(18) Uani 1 2 d S T P
C1 C 0.44932(11) 0.13454(12) 0.69585(11) 0.0203(4) Uani 1 1 d . . .
C2 C 0.46784(11) 0.09373(12) 0.65164(11) 0.0204(4) Uani 1 1 d . . .
C3 C 0.42373(11) 0.05016(12) 0.61147(11) 0.0208(4) Uani 1 1 d . . .
C4 C 0.36362(11) 0.05386(13) 0.61084(12) 0.0246(5) Uani 1 1 d . . .
H4 H 0.3346 0.0258 0.5816 0.029 Uiso 1 1 calc R U .
C5 C 0.34485(12) 0.09763(14) 0.65188(13) 0.0267(5) Uani 1 1 d . . .
C6 C 0.38902(12) 0.13593(13) 0.69538(13) 0.0251(5) Uani 1 1 d . . .
H6 H 0.3777 0.1640 0.7258 0.030 Uiso 1 1 calc R U .
S2 S 0.54305(3) 0.09974(3) 0.64723(3) 0.02455(14) Uani 1 1 d . . .
C7 C 0.52898(13) 0.12544(16) 0.56368(13) 0.0319(6) Uani 1 1 d . . .
H7A H 0.5363 0.0855 0.5385 0.038 Uiso 1 1 calc R U .
H7B H 0.4862 0.1396 0.5459 0.038 Uiso 1 1 calc R U .
C8 C 0.56985(12) 0.18501(14) 0.55786(13) 0.0282(5) Uani 1 1 d . . .
O1 O 0.62583(9) 0.17573(10) 0.58125(9) 0.0286(4) Uani 1 1 d . . .
O2 O 0.54529(11) 0.23809(13) 0.52977(15) 0.0527(7) Uani 1 1 d . . .
C9 C 0.27888(14) 0.10143(19) 0.65048(19) 0.0436(8) Uani 1 1 d . . .
C10 C 0.2530(3) 0.1681(4) 0.6249(5) 0.156(2) Uani 1 1 d . . .
H10A H 0.2108 0.1616 0.5993 0.234 Uiso 1 1 calc R U .
H10B H 0.2762 0.1876 0.5979 0.234 Uiso 1 1 calc R U .
H10C H 0.2546 0.1999 0.6604 0.234 Uiso 1 1 calc R U .
C11 C 0.2745(3) 0.0873(4) 0.7153(5) 0.156(2) Uani 1 1 d . . .
H11A H 0.2870 0.1285 0.7422 0.234 Uiso 1 1 calc R U .
H11B H 0.3010 0.0484 0.7341 0.234 Uiso 1 1 calc R U .
H11C H 0.2326 0.0756 0.7129 0.234 Uiso 1 1 calc R U .
C12 C 0.2403(3) 0.0452(4) 0.6105(5) 0.156(2) Uani 1 1 d . . .
H12A H 0.2565 -0.0003 0.6270 0.234 Uiso 1 1 calc R U .
H12B H 0.2407 0.0498 0.5659 0.234 Uiso 1 1 calc R U .
H12C H 0.1987 0.0495 0.6127 0.234 Uiso 1 1 calc R U .
S3 S 0.44035(3) -0.00980(3) 0.55706(3) 0.02194(13) Uani 1 1 d . . .
C13 C 0.48980(11) -0.06945(13) 0.60939(11) 0.0209(4) Uani 1 1 d . . .
C14 C 0.47128(11) -0.11293(12) 0.65219(11) 0.0194(4) Uani 1 1 d . . .
C15 C 0.51604(11) -0.15480(12) 0.69278(11) 0.0206(4) Uani 1 1 d . . .
C16 C 0.57405(12) -0.15776(13) 0.68634(12) 0.0241(5) Uani 1 1 d . . .
H16 H 0.6032 -0.1868 0.7143 0.029 Uiso 1 1 calc R U .
C17 C 0.59067(11) -0.11959(13) 0.64024(12) 0.0242(5) Uani 1 1 d . . .
C18 C 0.54771(11) -0.07425(13) 0.60309(12) 0.0230(5) Uani 1 1 d . . .
H18 H 0.5583 -0.0458 0.5725 0.028 Uiso 1 1 calc R U .
S4 S 0.39406(3) -0.11906(3) 0.65084(3) 0.02259(13) Uani 1 1 d . . .
C19 C 0.36939(14) -0.1661(2) 0.57574(16) 0.0431(8) Uani 1 1 d . . .
H19A H 0.3818 -0.1400 0.5426 0.052 Uiso 1 1 calc R U .
H19B H 0.3901 -0.2115 0.5811 0.052 Uiso 1 1 calc R U .
C20 C 0.30176(11) -0.17787(13) 0.55243(12) 0.0236(5) Uani 1 1 d . . .
O3 O 0.27899(9) -0.18484(10) 0.49342(9) 0.0304(4) Uani 1 1 d . . .
O4 O 0.27292(8) -0.18189(10) 0.59294(9) 0.0273(4) Uani 1 1 d . . .
C21 C 0.65290(13) -0.12613(17) 0.62903(15) 0.0351(6) Uani 1 1 d . . .
C22 C 0.6792(2) -0.0558(3) 0.6258(5) 0.127(3) Uani 1 1 d . . .
H22A H 0.6875 -0.0332 0.6677 0.190 Uiso 1 1 calc R U .
H22B H 0.6503 -0.0279 0.5934 0.190 Uiso 1 1 calc R U .
H22C H 0.7169 -0.0605 0.6142 0.190 Uiso 1 1 calc R U .
C23 C 0.6442(2) -0.1612(4) 0.5641(3) 0.092(2) Uani 1 1 d . . .
H23A H 0.6834 -0.1654 0.5556 0.138 Uiso 1 1 calc R U .
H23B H 0.6168 -0.1333 0.5304 0.138 Uiso 1 1 calc R U .
H23C H 0.6268 -0.2074 0.5648 0.138 Uiso 1 1 calc R U .
C24 C 0.69589(18) -0.1689(3) 0.6799(2) 0.0795(17) Uani 1 1 d . . .
H24A H 0.7358 -0.1689 0.6727 0.119 Uiso 1 1 calc R U .
H24B H 0.6808 -0.2166 0.6780 0.119 Uiso 1 1 calc R U .
H24C H 0.6991 -0.1492 0.7221 0.119 Uiso 1 1 calc R U .
S5 S 0.5000 -0.21195(4) 0.7500 0.02469(18) Uani 1 2 d S T P
N1 N 0.76765(11) 0.17297(12) 0.64614(11) 0.0288(5) Uani 1 1 d . . .
C25 C 0.81755(15) 0.19646(16) 0.68774(15) 0.0406(7) Uani 1 1 d . . .
H25 H 0.8207 0.2448 0.6962 0.049 Uiso 1 1 calc R U .
C26 C 0.86504(16) 0.15468(19) 0.71942(19) 0.0517(9) Uani 1 1 d . . .
H26 H 0.8995 0.1735 0.7500 0.062 Uiso 1 1 calc R U .
C27 C 0.86148(16) 0.08470(19) 0.7058(2) 0.0533(10) Uani 1 1 d . . .
H27 H 0.8937 0.0545 0.7265 0.064 Uiso 1 1 calc R U .
C28 C 0.81085(17) 0.05975(17) 0.6619(2) 0.0507(9) Uani 1 1 d . . .
H28 H 0.8075 0.0119 0.6512 0.061 Uiso 1 1 calc R U .
C29 C 0.76479(16) 0.10485(16) 0.63353(17) 0.0410(7) Uani 1 1 d . . .
H29 H 0.7294 0.0870 0.6037 0.049 Uiso 1 1 calc R U .
N2 N 0.67515(11) 0.30683(12) 0.66081(11) 0.0282(5) Uani 1 1 d . . .
C30 C 0.63656(16) 0.28299(16) 0.69073(15) 0.0382(7) Uani 1 1 d . . .
H30 H 0.6255 0.2355 0.6858 0.046 Uiso 1 1 calc R U .
C31 C 0.61182(18) 0.32371(18) 0.72848(18) 0.0478(9) Uani 1 1 d . . .
H31 H 0.5848 0.3042 0.7493 0.057 Uiso 1 1 calc R U .
C32 C 0.62652(18) 0.39231(18) 0.73565(19) 0.0469(8) Uani 1 1 d . . .
H32 H 0.6096 0.4216 0.7610 0.056 Uiso 1 1 calc R U .
C33 C 0.66646(19) 0.41796(17) 0.7053(2) 0.0511(9) Uani 1 1 d . . .
H33 H 0.6776 0.4655 0.7091 0.061 Uiso 1 1 calc R U .
C34 C 0.68988(16) 0.37386(16) 0.66929(16) 0.0394(7) Uani 1 1 d . . .
H34 H 0.7181 0.3919 0.6493 0.047 Uiso 1 1 calc R U .
O5 O 0.63404(10) 0.30990(11) 0.51187(11) 0.0380(5) Uani 1 1 d . . .
C35 C 0.6364(2) 0.3792(2) 0.4936(3) 0.0715(14) Uani 1 1 d . . .
H35A H 0.6181 0.4087 0.5193 0.107 Uiso 1 1 calc R U .
H35B H 0.6142 0.3843 0.4481 0.107 Uiso 1 1 calc R U .
H35C H 0.6787 0.3928 0.5005 0.107 Uiso 1 1 calc R U .
N3 N 0.6553(3) 0.6081(3) 0.4175(3) 0.1042(17) Uani 1 1 d . . .
C36 C 0.6639(3) 0.6761(4) 0.4290(3) 0.100(2) Uani 1 1 d . . .
H36 H 0.7041 0.6927 0.4460 0.119 Uiso 1 1 calc R U .
C37 C 0.6171(3) 0.7231(3) 0.4174(2) 0.0786(14) Uani 1 1 d . . .
H37 H 0.6248 0.7709 0.4267 0.094 Uiso 1 1 calc R U .
C38 C 0.5603(3) 0.6997(3) 0.3924(2) 0.0735(13) Uani 1 1 d . . .
H38 H 0.5271 0.7309 0.3840 0.088 Uiso 1 1 calc R U .
C39 C 0.5509(3) 0.6318(3) 0.3796(3) 0.0816(15) Uani 1 1 d . . .
H39 H 0.5111 0.6148 0.3609 0.098 Uiso 1 1 calc R U .
C40 C 0.5988(3) 0.5873(3) 0.3936(3) 0.0824(15) Uani 1 1 d . . .
H40 H 0.5912 0.5393 0.3857 0.099 Uiso 1 1 calc R U .
N4 N 0.4836(2) 0.4348(3) 0.35403(19) 0.0766(12) Uani 1 1 d . . .
C41 C 0.4576(3) 0.4605(3) 0.3948(3) 0.0844(16) Uani 1 1 d . . .
H41 H 0.4480 0.5085 0.3923 0.101 Uiso 1 1 calc R U .
C42 C 0.4435(3) 0.4213(3) 0.4413(3) 0.0871(17) Uani 1 1 d . . .
H42 H 0.4250 0.4418 0.4704 0.105 Uiso 1 1 calc R U .
C43 C 0.4569(2) 0.3518(3) 0.4443(3) 0.0778(15) Uani 1 1 d . . .
H43 H 0.4474 0.3231 0.4754 0.093 Uiso 1 1 calc R U .
C44 C 0.4840(2) 0.3248(3) 0.4025(2) 0.0703(13) Uani 1 1 d . . .
H44 H 0.4939 0.2770 0.4036 0.084 Uiso 1 1 calc R U .
C45 C 0.4966(2) 0.3677(3) 0.3588(2) 0.0718(13) Uani 1 1 d . . .
H45 H 0.5159 0.3485 0.3298 0.086 Uiso 1 1 calc R U .
O6 O 0.5000 0.5173(2) 0.2500 0.0652(11) Uani 1 2 d DS T P
H6C H 0.501(3) 0.491(2) 0.2826(18) 0.088 Uiso 1 1 d D U .
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'
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'
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
O3 Mn1 O1 91.85(8) 5_656 .
O3 Mn1 O4 95.91(7) 5_656 3
O1 Mn1 O4 171.82(7) . 3
O3 Mn1 O5 93.52(8) 5_656 .
O1 Mn1 O5 88.21(8) . .
O4 Mn1 O5 93.89(8) 3 .
O3 Mn1 N1 83.06(8) 5_656 .
O1 Mn1 N1 91.44(8) . .
O4 Mn1 N1 86.94(8) 3 .
O5 Mn1 N1 176.55(9) . .
O3 Mn1 N2 178.68(8) 5_656 .
O1 Mn1 N2 86.88(8) . .
O4 Mn1 N2 85.34(8) 3 .
O5 Mn1 N2 86.82(9) . .
N1 Mn1 N2 96.59(9) . .
C1 S1 C1 103.68(15) . 2_656
C6 C1 C2 120.7(2) . .
C6 C1 S1 117.19(19) . .
C2 C1 S1 121.89(19) . .
C1 C2 C3 116.8(2) . .
C1 C2 S2 120.03(19) . .
C3 C2 S2 123.21(18) . .
C4 C3 C2 121.0(2) . .
C4 C3 S3 115.95(19) . .
C2 C3 S3 122.97(18) . .
C3 C4 C5 121.7(2) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 117.3(2) . .
C6 C5 C9 121.5(3) . .
C4 C5 C9 121.1(3) . .
C5 C6 C1 122.1(2) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
C2 S2 C7 100.37(12) . .
C8 C7 S2 110.83(19) . .
C8 C7 H7A 109.5 . .
S2 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
S2 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O2 C8 O1 125.8(3) . .
O2 C8 C7 117.4(3) . .
O1 C8 C7 116.8(3) . .
C8 O1 Mn1 129.00(18) . .
C10 C9 C11 113.3(5) . .
C10 C9 C12 107.8(5) . .
C11 C9 C12 103.1(5) . .
C10 C9 C5 110.4(3) . .
C11 C9 C5 108.8(4) . .
C12 C9 C5 113.4(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C3 S3 C13 102.47(11) . .
C18 C13 C14 120.9(2) . .
C18 C13 S3 115.90(19) . .
C14 C13 S3 123.11(18) . .
C15 C14 C13 116.7(2) . .
C15 C14 S4 121.52(18) . .
C13 C14 S4 121.64(18) . .
C16 C15 C14 121.0(2) . .
C16 C15 S5 116.69(19) . .
C14 C15 S5 122.11(18) . .
C17 C16 C15 122.0(2) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 117.0(2) . .
C16 C17 C21 122.9(2) . .
C18 C17 C21 120.1(2) . .
C13 C18 C17 121.9(2) . .
C13 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C14 S4 C19 95.62(12) . .
C20 C19 S4 113.6(2) . .
C20 C19 H19A 108.8 . .
S4 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
S4 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
O3 C20 O4 124.7(2) . .
O3 C20 C19 116.5(2) . .
O4 C20 C19 118.8(2) . .
C20 O3 Mn1 135.25(18) . 5_656
C20 O4 Mn1 120.54(16) . 3_445
C22 C21 C24 110.1(4) . .
C22 C21 C23 107.7(5) . .
C24 C21 C23 108.7(4) . .
C22 C21 C17 110.2(3) . .
C24 C21 C17 112.1(3) . .
C23 C21 C17 107.9(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C15 S5 C15 103.62(15) . 2_656
C25 N1 C29 117.2(3) . .
C25 N1 Mn1 122.1(2) . .
C29 N1 Mn1 119.0(2) . .
N1 C25 C26 123.6(3) . .
N1 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C27 118.5(3) . .
C25 C26 H26 120.8 . .
C27 C26 H26 120.8 . .
C28 C27 C26 118.8(3) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C27 C28 C29 119.1(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
N1 C29 C28 122.9(3) . .
N1 C29 H29 118.6 . .
C28 C29 H29 118.6 . .
C30 N2 C34 116.5(3) . .
C30 N2 Mn1 122.34(19) . .
C34 N2 Mn1 119.78(19) . .
N2 C30 C31 123.4(3) . .
N2 C30 H30 118.3 . .
C31 C30 H30 118.3 . .
C32 C31 C30 119.3(3) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C33 118.3(3) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C34 C33 C32 119.0(3) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
N2 C34 C33 123.6(3) . .
N2 C34 H34 118.2 . .
C33 C34 H34 118.2 . .
C35 O5 Mn1 131.8(2) . .
O5 C35 H35A 109.5 . .
O5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C40 N3 C36 116.6(6) . .
N3 C36 C37 123.0(6) . .
N3 C36 H36 118.5 . .
C37 C36 H36 118.5 . .
C38 C37 C36 118.4(5) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C39 C38 C37 119.3(5) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 119.8(6) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
N3 C40 C39 122.9(6) . .
N3 C40 H40 118.6 . .
C39 C40 H40 118.6 . .
C41 N4 C45 117.1(4) . .
N4 C41 C42 123.1(5) . .
N4 C41 H41 118.5 . .
C42 C41 H41 118.5 . .
C43 C42 C41 118.3(6) . .
C43 C42 H42 120.9 . .
C41 C42 H42 120.9 . .
C44 C43 C42 119.0(5) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
C43 C44 C45 118.4(5) . .
C43 C44 H44 120.8 . .
C45 C44 H44 120.8 . .
N4 C45 C44 124.1(5) . .
N4 C45 H45 118.0 . .
C44 C45 H45 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.1521(19) 5_656
Mn1 O1 2.1654(19) .
Mn1 O4 2.1679(18) 3
Mn1 O5 2.193(2) .
Mn1 N1 2.263(2) .
Mn1 N2 2.329(2) .
S1 C1 1.782(2) .
S1 C1 1.782(2) 2_656
C1 C6 1.392(4) .
C1 C2 1.406(3) .
C2 C3 1.412(3) .
C2 S2 1.773(2) .
C3 C4 1.388(3) .
C3 S3 1.779(2) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
C5 C6 1.388(4) .
C5 C9 1.519(4) .
C6 H6 0.9500 .
S2 C7 1.825(3) .
C7 C8 1.517(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O2 1.243(4) .
C8 O1 1.258(3) .
C9 C10 1.460(9) .
C9 C11 1.473(11) .
C9 C12 1.510(8) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
S3 C13 1.782(2) .
C13 C18 1.388(3) .
C13 C14 1.412(3) .
C14 C15 1.405(3) .
C14 S4 1.781(2) .
C15 C16 1.390(4) .
C15 S5 1.784(2) .
C16 C17 1.388(4) .
C16 H16 0.9500 .
C17 C18 1.393(4) .
C17 C21 1.533(4) .
C18 H18 0.9500 .
S4 C19 1.814(3) .
C19 C20 1.514(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O3 1.248(3) .
C20 O4 1.255(3) .
O3 Mn1 2.1520(19) 5_656
O4 Mn1 2.1679(18) 3_445
C21 C22 1.497(6) .
C21 C24 1.503(5) .
C21 C23 1.530(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S5 C15 1.784(2) 2_656
N1 C25 1.323(4) .
N1 C29 1.341(4) .
C25 C26 1.375(5) .
C25 H25 0.9500 .
C26 C27 1.381(5) .
C26 H26 0.9500 .
C27 C28 1.365(5) .
C27 H27 0.9500 .
C28 C29 1.375(5) .
C28 H28 0.9500 .
C29 H29 0.9500 .
N2 C30 1.332(4) .
N2 C34 1.337(4) .
C30 C31 1.378(4) .
C30 H30 0.9500 .
C31 C32 1.365(5) .
C31 H31 0.9500 .
C32 C33 1.376(5) .
C32 H32 0.9500 .
C33 C34 1.372(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
O5 C35 1.401(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
N3 C40 1.319(8) .
N3 C36 1.341(8) .
C36 C37 1.377(8) .
C36 H36 0.9500 .
C37 C38 1.346(8) .
C37 H37 0.9500 .
C38 C39 1.346(8) .
C38 H38 0.9500 .
C39 C40 1.363(8) .
C39 H39 0.9500 .
C40 H40 0.9500 .
N4 C41 1.309(7) .
N4 C45 1.327(7) .
C41 C42 1.379(8) .
C41 H41 0.9500 .
C42 C43 1.375(8) .
C42 H42 0.9500 .
C43 C44 1.352(8) .
C43 H43 0.9500 .
C44 C45 1.356(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O6 H6C 0.870(19) .
