#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:30:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707242.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_7707242
loop_
_publ_author_name
'Chainok, Kittipong'
'Jittirattanakun, Siripak'
'Theppitak, Chatphorn'
'Jiajaroen, Suwadee'
'Puangsing, Praifon'
'Saphu, Watcharin'
'Kielar, Filip'
'Dungkaew, Winya'
'Rungtaweevoranit, Bunyarat'
'Sukwattanasinitt, Mongkol'
_publ_section_title
;
 Coordination-driven self-assembly of a series of dinuclear
 M₂L₂ mesocates with a bis-bidentate pyridylimine
 ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7736
_journal_page_last               7743
_journal_paper_doi               10.1039/d1dt00146a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C64 H44 Mn2 N12 O4 S4), 9(C H4 O)'
_chemical_formula_sum            'C137 H124 Mn4 N24 O17 S8'
_chemical_formula_weight         2854.83
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-01 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.2830(5)
_cell_length_b                   13.9996(3)
_cell_length_c                   24.4132(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.507
_cell_measurement_theta_min      3.853
_cell_volume                     6845.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28051
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.500
_diffrn_reflns_theta_min         3.852
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.6884.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       rod
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.776
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0655
_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)+(0.0825P)²+34.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6314
_reflns_number_total             6721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00146a2.cif
_cod_data_source_block           1mn
_cod_depositor_comments
'Adding full bibliography for 7707240--7707244.cif.'
_cod_database_code               7707242
_shelx_shelxl_version_number     2018/3
_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_max   0.679
_shelx_estimated_absorpt_t_min   0.355
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-C35
 1.4 with sigma of 0.001
 O4-C34
 1.4 with sigma of 0.01
 O3-H3A
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O5, C35
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C34, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.25) H5A(0.25) C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25)
 H4A(0.75) H4B(0.25) C34(0.75) H34A(0.75) H34B(0.75) H34C(0.75) C34A(0.25)
 H34D(0.25) H34E(0.25) H34F(0.25)
6.a Riding coordinates:
 O3(H3A), O5(H5A), C35(H35A,H35B,H35C)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O4(H4A), O4(H4B)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32262(3) 0.71147(4) 0.69199(2) 0.02409(17) Uani 1 1 d . . . . .
S1 S 0.13948(6) 0.94181(9) 0.64245(6) 0.0582(3) Uani 1 1 d . . . . .
S2 S 0.41857(5) 0.69123(8) 0.90470(4) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.42719(14) 0.90911(18) 0.47368(12) 0.0372(6) Uani 1 1 d . . . . .
O2 O 0.55965(16) 0.75297(19) 0.33537(15) 0.0460(8) Uani 1 1 d . . . . .
O3 O 0.2335(2) 0.4145(3) 0.3572(2) 0.0806(12) Uani 1 1 d D . . . .
H3A H 0.260738 0.446943 0.346837 0.121 Uiso 1 1 d DR U . . .
O5 O 0.4996(10) 0.507(6) 0.503(4) 0.057(8) Uani 0.25 1 d D U P A -1
H5A H 0.514811 0.451171 0.502736 0.086 Uiso 0.25 1 d R U P A -1
N1 N 0.24111(17) 0.8080(2) 0.67684(16) 0.0387(7) Uani 1 1 d . . . . .
N2 N 0.35237(15) 0.6932(2) 0.78573(14) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.26255(14) 0.5751(2) 0.66910(12) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.30073(14) 0.6813(2) 0.59237(12) 0.0259(6) Uani 1 1 d . . . . .
N5 N 0.57957(13) 0.35899(19) 0.31182(12) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.60564(14) 0.1687(2) 0.30956(12) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.19872(18) 0.8625(3) 0.66242(17) 0.0324(8) Uani 1 1 d . . . . .
C2 C 0.37908(18) 0.6918(3) 0.83431(18) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.24028(19) 0.5245(3) 0.70522(16) 0.0344(8) Uani 1 1 d . . . . .
H3 H 0.249660 0.546793 0.743931 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2040(2) 0.4408(3) 0.68842(18) 0.0440(10) Uani 1 1 d . . . . .
H4 H 0.188887 0.406644 0.715185 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1904(3) 0.4081(3) 0.6328(2) 0.0509(11) Uani 1 1 d . . . . .
H5 H 0.164437 0.352034 0.619942 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2151(2) 0.4583(3) 0.59531(18) 0.0412(9) Uani 1 1 d . . . . .
H6 H 0.207645 0.435935 0.556901 0.049 Uiso 1 1 calc R U . . .
C7 C 0.25081(18) 0.5417(3) 0.61495(15) 0.0298(7) Uani 1 1 d . . . . .
C8 C 0.27685(17) 0.5983(2) 0.57671(15) 0.0282(7) Uani 1 1 d . . . . .
H8 H 0.275870 0.573122 0.540303 0.034 Uiso 1 1 calc R U . . .
C9 C 0.32984(16) 0.7349(2) 0.55731(14) 0.0261(7) Uani 1 1 d . . . . .
C10 C 0.32529(17) 0.8342(2) 0.55837(14) 0.0270(7) Uani 1 1 d . . . . .
H10 H 0.299624 0.863603 0.578840 0.032 Uiso 1 1 calc R U . . .
C11 C 0.35800(18) 0.8900(2) 0.52973(14) 0.0282(7) Uani 1 1 d . . . . .
H11 H 0.355193 0.957704 0.530838 0.034 Uiso 1 1 calc R U . . .
C12 C 0.39480(18) 0.8470(2) 0.49947(15) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.39867(19) 0.7487(3) 0.49699(17) 0.0335(8) Uani 1 1 d . . . . .
H13 H 0.423341 0.719625 0.475489 0.040 Uiso 1 1 calc R U . . .
C14 C 0.36621(18) 0.6923(3) 0.52616(16) 0.0313(8) Uani 1 1 d . . . . .
H14 H 0.368949 0.624700 0.524759 0.038 Uiso 1 1 calc R U . . .
C15 C 0.45978(19) 0.8690(2) 0.43840(16) 0.0300(7) Uani 1 1 d . . . . .
C16 C 0.5288(2) 0.8674(3) 0.45922(17) 0.0364(8) Uani 1 1 d . . . . .
H16 H 0.552957 0.892883 0.496473 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5624(2) 0.8275(3) 0.42431(19) 0.0386(9) Uani 1 1 d . . . . .
H17 H 0.609755 0.825638 0.437539 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5258(2) 0.7910(2) 0.37050(19) 0.0347(9) Uani 1 1 d . . . . .
C19 C 0.4569(2) 0.7951(3) 0.34956(19) 0.0374(9) Uani 1 1 d . . . . .
H19 H 0.432714 0.771096 0.311933 0.045 Uiso 1 1 calc R U . . .
C20 C 0.42337(19) 0.8347(3) 0.38403(18) 0.0345(8) Uani 1 1 d . . . . .
H20 H 0.375998 0.838052 0.370288 0.041 Uiso 1 1 calc R U . . .
C21 C 0.56146(18) 0.6542(2) 0.33124(17) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.58797(18) 0.6189(3) 0.29029(16) 0.0310(7) Uani 1 1 d . . . . .
H22 H 0.602702 0.661586 0.266893 0.037 Uiso 1 1 calc R U . . .
C23 C 0.59263(16) 0.5214(2) 0.28401(15) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.610847 0.496921 0.256304 0.032 Uiso 1 1 calc R U . . .
C24 C 0.57074(16) 0.4586(2) 0.31816(15) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.54443(17) 0.4952(2) 0.35885(15) 0.0284(7) Uani 1 1 d . . . . .
H25 H 0.529509 0.452551 0.382151 0.034 Uiso 1 1 calc R U . . .
C26 C 0.53971(19) 0.5931(3) 0.36582(17) 0.0323(8) Uani 1 1 d . . . . .
H26 H 0.521921 0.617691 0.393769 0.039 Uiso 1 1 calc R U . . .
C27 C 0.53809(17) 0.2997(2) 0.32051(15) 0.0269(7) Uani 1 1 d . . . . .
H27 H 0.499529 0.322818 0.327532 0.032 Uiso 1 1 calc R U . . .
C28 C 0.54957(17) 0.1967(2) 0.31972(15) 0.0259(7) Uani 1 1 d . . . . .
C29 C 0.50538(18) 0.1323(3) 0.33016(16) 0.0307(7) Uani 1 1 d . . . . .
H29 H 0.466580 0.154113 0.337284 0.037 Uiso 1 1 calc R U . . .
C30 C 0.51905(19) 0.0350(3) 0.32999(17) 0.0347(8) Uani 1 1 d . . . . .
H30 H 0.489879 -0.010734 0.337320 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5755(2) 0.0061(3) 0.31902(16) 0.0339(8) Uani 1 1 d . . . . .
H31 H 0.585533 -0.059832 0.318039 0.041 Uiso 1 1 calc R U . . .
C32 C 0.61760(18) 0.0750(2) 0.30942(15) 0.0297(7) Uani 1 1 d . . . . .
H32 H 0.656763 0.054516 0.302411 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2195(3) 0.3217(4) 0.3404(3) 0.0734(17) Uani 1 1 d . . . . .
H33A H 0.206379 0.317311 0.297964 0.110 Uiso 1 1 calc R U . . .
H33B H 0.182768 0.299021 0.352745 0.110 Uiso 1 1 calc R U . . .
H33C H 0.259113 0.282284 0.358469 0.110 Uiso 1 1 calc R U . . .
C35 C 0.4308(8) 0.5039(17) 0.4929(8) 0.061(4) Uani 0.25 1 d D U P A -1
H35A H 0.422189 0.445071 0.511160 0.092 Uiso 0.25 1 d R U P A -1
H35B H 0.417919 0.559781 0.511160 0.092 Uiso 0.25 1 d R U P A -1
H35C H 0.404299 0.503071 0.451330 0.092 Uiso 0.25 1 d R U P A -1
O4 O 0.2435(2) 0.4161(4) 0.4722(2) 0.0971(15) Uani 1 1 d D U . . .
H4A H 0.232648 0.407081 0.436152 0.146 Uiso 0.75 1 calc R U P B 1
H4B H 0.238569 0.418121 0.436585 0.146 Uiso 0.25 1 calc R U P C 2
C34 C 0.3121(5) 0.3847(8) 0.5009(5) 0.089(3) Uani 0.75 1 d D U P D 1
H34A H 0.317982 0.320716 0.487023 0.134 Uiso 0.75 1 calc R U P D 1
H34B H 0.321791 0.382847 0.543081 0.134 Uiso 0.75 1 calc R U P D 1
H34C H 0.342711 0.429333 0.491872 0.134 Uiso 0.75 1 calc R U P D 1
C34A C 0.2962(13) 0.345(2) 0.5018(14) 0.058(6) Uani 0.25 1 d . U P D 2
H34D H 0.282527 0.281564 0.484882 0.088 Uiso 0.25 1 calc R U P D 2
H34E H 0.302462 0.343400 0.543409 0.088 Uiso 0.25 1 calc R U P D 2
H34F H 0.338208 0.363102 0.496417 0.088 Uiso 0.25 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Mn1 N2 100.80(13) . . ?
N1 Mn1 N3 97.66(12) . . ?
N1 Mn1 N4 93.97(12) . . ?
N1 Mn1 N5 161.13(12) . 5_666 ?
N1 Mn1 N6 92.37(12) . 5_666 ?
N2 Mn1 N3 95.75(11) . . ?
N2 Mn1 N4 162.18(11) . . ?
N2 Mn1 N5 92.65(10) . 5_666 ?
N2 Mn1 N6 98.38(11) . 5_666 ?
N3 Mn1 N4 72.26(10) . . ?
N3 Mn1 N5 94.06(10) . 5_666 ?
N3 Mn1 N6 160.82(10) . 5_666 ?
N5 Mn1 N4 75.56(10) 5_666 . ?
N6 Mn1 N4 90.83(10) 5_666 . ?
N6 Mn1 N5 72.45(10) 5_666 5_666 ?
C12 O1 C15 117.1(3) . . ?
C21 O2 C18 117.2(3) . . ?
C33 O3 H3A 121.9 . . ?
C35 O5 H5A 110.8 . . ?
C1 N1 Mn1 171.5(3) . . ?
C2 N2 Mn1 166.5(3) . . ?
C3 N3 Mn1 125.6(2) . . ?
C3 N3 C7 118.4(3) . . ?
C7 N3 Mn1 116.0(2) . . ?
C8 N4 Mn1 113.2(2) . . ?
C8 N4 C9 120.6(3) . . ?
C9 N4 Mn1 123.4(2) . . ?
C24 N5 Mn1 124.8(2) . 5_666 ?
C27 N5 Mn1 114.0(2) . 5_666 ?
C27 N5 C24 119.6(3) . . ?
C28 N6 Mn1 115.3(2) . 5_666 ?
C32 N6 Mn1 126.4(2) . 5_666 ?
C32 N6 C28 117.7(3) . . ?
N1 C1 S1 178.9(4) . . ?
N2 C2 S2 179.0(4) . . ?
N3 C3 H3 118.7 . . ?
N3 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(4) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
N3 C7 C6 122.1(3) . . ?
N3 C7 C8 116.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
N4 C8 C7 120.0(3) . . ?
N4 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 N4 117.8(3) . . ?
C14 C9 N4 122.6(3) . . ?
C14 C9 C10 119.5(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 O1 115.3(3) . . ?
C13 C12 O1 124.0(3) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 O1 117.9(3) . . ?
C20 C15 O1 120.0(3) . . ?
C20 C15 C16 122.0(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 O2 118.9(4) . . ?
C17 C18 C19 121.6(4) . . ?
C19 C18 O2 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.0(4) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O2 C21 C22 115.7(3) . . ?
C26 C21 O2 123.2(3) . . ?
C26 C21 C22 121.1(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 N5 118.0(3) . . ?
C25 C24 N5 122.5(3) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 118.8(3) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N5 C27 H27 119.7 . . ?
N5 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
N6 C28 C27 116.6(3) . . ?
N6 C28 C29 122.6(3) . . ?
C29 C28 C27 120.8(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(3) . . ?
C32 C31 H31 120.5 . . ?
N6 C32 C31 123.1(3) . . ?
N6 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C35 H35A 106.6 . . ?
O5 C35 H35B 109.4 . . ?
O5 C35 H35C 112.7 . . ?
H35A C35 H35B 109.8 . . ?
H35A C35 H35C 109.2 . . ?
H35B C35 H35C 109.1 . . ?
C34 O4 H4A 109.5 . . ?
C34A O4 H4B 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34A H34D 109.5 . . ?
O4 C34A H34E 109.5 . . ?
O4 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
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 N1 2.130(3) . ?
Mn1 N2 2.173(3) . ?
Mn1 N3 2.260(3) . ?
Mn1 N4 2.355(3) . ?
Mn1 N5 2.334(3) 5_666 ?
Mn1 N6 2.277(3) 5_666 ?
S1 C1 1.626(4) . ?
S2 C2 1.638(4) . ?
O1 C12 1.386(4) . ?
O1 C15 1.394(4) . ?
O2 C18 1.398(4) . ?
O2 C21 1.388(4) . ?
O3 H3A 0.8399 . ?
O3 C33 1.364(7) . ?
O5 H5A 0.8432 . ?
O5 C35 1.4000(11) . ?
N1 C1 1.143(5) . ?
N2 C2 1.129(5) . ?
N3 C3 1.336(5) . ?
N3 C7 1.344(5) . ?
N4 C8 1.273(5) . ?
N4 C9 1.427(4) . ?
N5 C24 1.423(4) . ?
N5 C27 1.280(4) . ?
N6 C28 1.356(4) . ?
N6 C32 1.337(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C8 1.469(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(5) . ?
C9 C14 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(5) . ?
C15 C20 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 C19 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(5) . ?
C21 C26 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.464(5) . ?
C28 C29 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9825 . ?
C35 H35B 0.9838 . ?
C35 H35C 0.9805 . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
O4 C34 1.459(8) . ?
O4 C34A 1.49(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
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
Mn1 N3 C3 C4 -179.5(3) . . . . ?
Mn1 N3 C7 C6 179.5(3) . . . . ?
Mn1 N3 C7 C8 -1.3(4) . . . . ?
Mn1 N4 C8 C7 14.6(4) . . . . ?
Mn1 N4 C9 C10 -51.1(4) . . . . ?
Mn1 N4 C9 C14 124.0(3) . . . . ?
Mn1 N5 C24 C23 45.5(4) 5_666 . . . ?
Mn1 N5 C24 C25 -131.2(3) 5_666 . . . ?
Mn1 N5 C27 C28 -7.8(4) 5_666 . . . ?
Mn1 N6 C28 C27 7.9(4) 5_666 . . . ?
Mn1 N6 C28 C29 -170.7(3) 5_666 . . . ?
Mn1 N6 C32 C31 170.2(3) 5_666 . . . ?
O1 C12 C13 C14 177.7(3) . . . . ?
O1 C15 C16 C17 -179.9(3) . . . . ?
O1 C15 C20 C19 179.9(3) . . . . ?
O2 C18 C19 C20 -178.7(3) . . . . ?
O2 C21 C22 C23 178.9(3) . . . . ?
O2 C21 C26 C25 -179.2(4) . . . . ?
N3 C3 C4 C5 0.1(7) . . . . ?
N3 C7 C8 N4 -9.6(5) . . . . ?
N4 C9 C10 C11 173.8(3) . . . . ?
N4 C9 C14 C13 -174.1(3) . . . . ?
N5 C24 C25 C26 176.7(3) . . . . ?
N5 C27 C28 N6 0.1(5) . . . . ?
N5 C27 C28 C29 178.8(3) . . . . ?
N6 C28 C29 C30 -0.2(5) . . . . ?
C3 N3 C7 C6 1.7(5) . . . . ?
C3 N3 C7 C8 -179.1(3) . . . . ?
C3 C4 C5 C6 2.0(7) . . . . ?
C4 C5 C6 C7 -2.2(7) . . . . ?
C5 C6 C7 N3 0.4(6) . . . . ?
C5 C6 C7 C8 -178.8(4) . . . . ?
C6 C7 C8 N4 169.6(4) . . . . ?
C7 N3 C3 C4 -1.9(6) . . . . ?
C8 N4 C9 C10 149.2(3) . . . . ?
C8 N4 C9 C14 -35.7(5) . . . . ?
C9 N4 C8 C7 176.2(3) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C9 C14 C13 1.0(5) . . . . ?
C10 C11 C12 O1 -178.2(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 O1 C15 C16 -107.7(4) . . . . ?
C12 O1 C15 C20 73.9(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C15 O1 C12 C11 -174.3(3) . . . . ?
C15 O1 C12 C13 6.8(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C20 C19 1.6(6) . . . . ?
C16 C17 C18 O2 178.7(3) . . . . ?
C16 C17 C18 C19 1.8(6) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 O2 C21 C22 172.1(4) . . . . ?
C18 O2 C21 C26 -9.0(6) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C20 C15 C16 C17 -1.6(5) . . . . ?
C21 O2 C18 C17 104.7(4) . . . . ?
C21 O2 C18 C19 -78.3(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
C22 C23 C24 N5 -177.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 N5 C27 C28 -174.1(3) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C27 N5 C24 C23 -149.8(3) . . . . ?
C27 N5 C24 C25 33.5(5) . . . . ?
C27 C28 C29 C30 -178.9(3) . . . . ?
C28 N6 C32 C31 0.1(5) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C30 C31 C32 N6 -0.8(6) . . . . ?
C32 N6 C28 C27 179.1(3) . . . . ?
C32 N6 C28 C29 0.5(5) . . . . ?
