#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123349.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_4123349
loop_
_publ_author_name
'Park, Sarah S.'
'Hontz, Eric R.'
'Sun, Lei'
'Hendon, Christopher H.'
'Walsh, Aron'
'Van Voorhis, Troy'
'Dincă, Mircea'
_publ_section_title
;
 Cation-dependent intrinsic electrical conductivity in isostructural
 tetrathiafulvalene-based microporous metal-organic frameworks.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1774
_journal_page_last               1777
_journal_paper_doi               10.1021/ja512437u
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C34 H20 Mn2 O10 S4, 1.78(C3 H7 N1 O1), 0.84(C2 H6 O)'
_chemical_formula_sum            'C40.94 H37.3 Mn2 N1.76 O12.59 S4'
_chemical_formula_weight         993.54
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.4690(7)
_cell_length_b                   19.4690(7)
_cell_length_c                   20.6804(8)
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.61
_cell_volume                     6788.5(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9445
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.364
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1217 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.8985.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         13845
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+3.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                12607
_reflns_number_total             13845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512437u_si_002.cif
_cod_data_source_block           tn13_170
_cod_depositor_comments
'Adding full bibliography for 4123347--4123349.cif.'
_cod_original_formula_sum        'C40.94 H37.30 Mn2 N1.76 O12.59 S4'
_cod_database_code               4123349
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1WD of O1W2, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1WC of O1W2, H1E1 of O1E1
2. Restrained distances
 O1W1-H1WA = O1W1-H1WB = O1W2-H1WD = O1W2-H1WC
 0.84 with sigma of 0.02
3. Others
 Sof(O1D1)=Sof(C1D1)=Sof(H1D1)=Sof(N1D1)=Sof(C2D1)=Sof(H2DA)=Sof(H2DB)=
 Sof(H2DC)=Sof(C3D1)=Sof(H3DA)=Sof(H3DB)=Sof(H3DC)=FVAR(1)
 Sof(O1D2)=Sof(C1D2)=Sof(H1D2)=Sof(N1D2)=Sof(C2D2)=Sof(H2DD)=Sof(H2DE)=
 Sof(H2DF)=Sof(C3D2)=Sof(H3DD)=Sof(H3DE)=Sof(H3DF)=FVAR(2)
 Sof(O1E1)=Sof(H1E1)=Sof(C1E1)=Sof(H1EA)=Sof(H1EB)=Sof(C2E1)=Sof(H2EA)=
 Sof(H2EB)=Sof(H2EC)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1E1(H1EA,H1EB)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46), C1D1(H1D1), C1D2(H1D2)
4.c Idealised Me refined as rotating group:
 C2D1(H2DA,H2DB,H2DC), C3D1(H3DA,H3DB,H3DC), C2D2(H2DD,H2DE,H2DF), C3D2(H3DD,
 H3DE,H3DF), C2E1(H2EA,H2EB,H2EC)
4.d Idealised tetrahedral OH refined as rotating group:
 O1E1(H1E1)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 '-x, -y, z+1/2'
5 'y, -x+y, z+1/6'
6 'x-y, x, z+5/6'
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_calc_flag
_atom_site_refinement_flags_posn
C100 C -0.09031(11) -0.06660(12) 0.00555(10) 0.0176(4) Uani 1 d .
C101 C -0.09200(12) 0.00031(12) -0.00273(10) 0.0168(4) Uani 1 d .
S1 S -0.18076(3) 0.00328(3) -0.00561(3) 0.01752(9) Uani 1 d .
S2 S -0.00624(3) 0.09281(3) -0.01428(3) 0.01803(9) Uani 1 d .
S3 S -0.00157(3) -0.06887(3) 0.01056(2) 0.01703(9) Uani 1 d .
S4 S -0.17609(3) -0.16010(3) 0.01225(3) 0.01776(9) Uani 1 d .
C111 C -0.13460(11) 0.10754(11) -0.00896(10) 0.0151(3) Uani 1 d .
C112 C -0.05503(11) 0.14817(11) -0.01341(9) 0.0146(3) Uani 1 d .
C113 C -0.04626(11) -0.17007(11) 0.02947(9) 0.0151(3) Uani 1 d .
C114 C -0.12624(11) -0.21287(11) 0.02841(9) 0.0146(3) Uani 1 d .
C11 C -0.29256(11) 0.19955(11) -0.00089(9) 0.0151(3) Uani 1 d .
C12 C -0.23073(11) 0.22999(11) -0.04553(9) 0.0150(3) Uani 1 d .
H12 H -0.2237 0.2713 -0.0740 0.018 Uiso 1 calc R
C13 C -0.17953(11) 0.20029(11) -0.04864(9) 0.0155(3) Uani 1 d .
H13 H -0.1378 0.2210 -0.0795 0.019 Uiso 1 calc R
C14 C -0.18885(11) 0.13996(11) -0.00665(10) 0.0158(3) Uani 1 d .
C15 C -0.25113(13) 0.10899(13) 0.03780(11) 0.0221(4) Uani 1 d .
H15 H -0.2584 0.0674 0.0660 0.027 Uiso 1 calc R
C16 C -0.30239(13) 0.13896(13) 0.04078(10) 0.0211(4) Uani 1 d .
H16 H -0.3444 0.1181 0.0714 0.025 Uiso 1 calc R
C1 C -0.34830(11) 0.23051(11) 0.00370(9) 0.0145(3) Uani 1 d .
O1 O -0.39843(9) 0.20771(9) 0.04892(7) 0.0183(3) Uani 1 d .
O2 O -0.34461(8) 0.28110(8) -0.03734(7) 0.0156(3) Uani 1 d .
C21 C 0.10964(11) 0.39706(11) -0.02249(9) 0.0136(3) Uani 1 d .
C22 C 0.11471(12) 0.34544(12) -0.06607(10) 0.0189(4) Uani 1 d .
H22 H 0.1559 0.3652 -0.0974 0.023 Uiso 1 calc R
C23 C 0.05947(12) 0.26478(12) -0.06377(10) 0.0191(4) Uani 1 d .
H23 H 0.0630 0.2297 -0.0937 0.023 Uiso 1 calc R
C24 C -0.00136(11) 0.23493(11) -0.01766(10) 0.0152(3) Uani 1 d .
C25 C -0.00698(11) 0.28734(11) 0.02488(10) 0.0157(3) Uani 1 d .
H25 H -0.0486 0.2679 0.0558 0.019 Uiso 1 calc R
C26 C 0.04817(11) 0.36829(11) 0.02242(10) 0.0156(3) Uani 1 d .
H26 H 0.0438 0.4038 0.0514 0.019 Uiso 1 calc R
C2 C 0.17327(11) 0.48258(11) -0.02281(10) 0.0159(3) Uani 1 d .
O3 O 0.23187(9) 0.50115(9) -0.05983(7) 0.0207(3) Uani 1 d .
O4 O 0.16752(8) 0.53065(8) 0.01405(7) 0.0179(3) Uani 1 d .
C31 C 0.12411(12) -0.24166(11) 0.06930(9) 0.0159(3) Uani 1 d .
C32 C 0.06398(11) -0.28363(11) 0.02459(10) 0.0154(3) Uani 1 d .
H32 H 0.0613 -0.3280 0.0030 0.018 Uiso 1 calc R
C33 C 0.00798(11) -0.26142(11) 0.01115(9) 0.0158(3) Uani 1 d .
H33 H -0.0329 -0.2906 -0.0194 0.019 Uiso 1 calc R
C34 C 0.01166(12) -0.19644(11) 0.04243(9) 0.0153(3) Uani 1 d .
C35 C 0.07331(13) -0.15290(13) 0.08596(11) 0.0211(4) Uani 1 d .
H35 H 0.0773 -0.1073 0.1063 0.025 Uiso 1 calc R
C36 C 0.12872(13) -0.17566(13) 0.09961(10) 0.0215(4) Uani 1 d .
H36 H 0.1700 -0.1461 0.1298 0.026 Uiso 1 calc R
C3 C 0.18370(12) -0.26651(12) 0.08487(10) 0.0162(4) Uani 1 d .
O5 O 0.18527(9) -0.31755(9) 0.04907(7) 0.0197(3) Uani 1 d .
O6 O 0.22699(9) -0.23492(9) 0.13382(7) 0.0204(3) Uani 1 d .
C41 C -0.27919(12) -0.46458(12) 0.04559(10) 0.0167(3) Uani 1 d .
C42 C -0.29713(13) -0.41990(12) 0.00331(11) 0.0224(4) Uani 1 d .
H42 H -0.3438 -0.4453 -0.0223 0.027 Uiso 1 calc R
C43 C -0.24711(13) -0.33865(12) -0.00139(11) 0.0215(4) Uani 1 d .
H43 H -0.2597 -0.3089 -0.0305 0.026 Uiso 1 calc R
C44 C -0.17828(12) -0.29987(11) 0.03620(9) 0.0158(3) Uani 1 d .
C45 C -0.16146(12) -0.34473(12) 0.07933(9) 0.0160(3) Uani 1 d .
H45 H -0.1156 -0.3193 0.1059 0.019 Uiso 1 calc R
C46 C -0.21125(12) -0.42613(11) 0.08369(9) 0.0160(3) Uani 1 d .
H46 H -0.1989 -0.4560 0.1130 0.019 Uiso 1 calc R
C4 C -0.33274(12) -0.55260(12) 0.04831(10) 0.0173(4) Uani 1 d .
O7 O -0.38862(9) -0.58463(8) 0.00705(7) 0.0212(3) Uani 1 d .
O8 O -0.32116(9) -0.59359(8) 0.08951(7) 0.0186(3) Uani 1 d .
Mn1 Mn 0.269540(17) 0.647391(17) 0.024488(14) 0.01288(6) Uani 1 d .
Mn2 Mn -0.437457(17) -0.707810(17) 0.021273(15) 0.01559(6) Uani 1 d .
O1W1 O 0.36611(10) 0.76973(9) 0.04197(8) 0.0232(3) Uani 1 d D
H1WA H 0.3537(17) 0.8038(15) 0.0401(14) 0.028 Uiso 1 d DR
H1WB H 0.3940(16) 0.7731(17) 0.0733(11) 0.028 Uiso 1 d DR
O1W2 O 0.36829(9) 0.62466(10) 0.01297(8) 0.0219(3) Uani 1 d D
H1WC H 0.3724(18) 0.6117(18) -0.0247(10) 0.033 Uiso 1 d DR
H1WD H 0.4150(12) 0.6646(13) 0.0239(14) 0.026 Uiso 1 d DR
O1D1 O 0.35269(13) 0.90092(11) 0.03887(10) 0.0338(5) Uani 0.935(4) d .
C1D1 C 0.37742(17) 0.93498(15) 0.09098(14) 0.0307(6) Uani 0.935(4) d .
H1D1 H 0.3937 0.9100 0.1219 0.037 Uiso 0.935(4) calc R
N1D1 N 0.38330(18) 1.00289(14) 0.10771(13) 0.0433(7) Uani 0.935(4) d .
C2D1 C 0.3571(4) 1.0440(3) 0.0651(3) 0.0835(16) Uani 0.935(4) d .
H2DA H 0.3352 1.0130 0.0254 0.125 Uiso 0.935(4) calc GR
H2DB H 0.4021 1.0961 0.0542 0.125 Uiso 0.935(4) calc GR
H2DC H 0.3161 1.0508 0.0867 0.125 Uiso 0.935(4) calc GR
C3D1 C 0.4136(3) 1.0387(2) 0.1703(2) 0.0762(15) Uani 0.935(4) d .
H3DA H 0.4287 1.0053 0.1951 0.114 Uiso 0.935(4) calc GR
H3DB H 0.3725 1.0435 0.1938 0.114 Uiso 0.935(4) calc GR
H3DC H 0.4602 1.0914 0.1644 0.114 Uiso 0.935(4) calc GR
O1D2 O -0.09311(15) 0.34639(18) 0.18096(14) 0.0522(8) Uani 0.842(4) d .
C1D2 C -0.0532(2) 0.4110(3) 0.15615(18) 0.0444(9) Uani 0.842(4) d .
H1D2 H -0.0052 0.4468 0.1776 0.053 Uiso 0.842(4) calc R
N1D2 N -0.06973(15) 0.43694(15) 0.10182(12) 0.0301(6) Uani 0.842(4) d .
C2D2 C -0.1432(2) 0.3850(3) 0.06759(18) 0.0479(9) Uani 0.842(4) d .
H2DD H -0.1735 0.3354 0.0918 0.072 Uiso 0.842(4) calc GR
H2DE H -0.1308 0.3732 0.0245 0.072 Uiso 0.842(4) calc GR
H2DF H -0.1747 0.4112 0.0634 0.072 Uiso 0.842(4) calc GR
C3D2 C -0.0198(3) 0.5136(2) 0.0770(2) 0.0529(11) Uani 0.842(4) d .
H3DD H 0.0273 0.5414 0.1045 0.079 Uiso 0.842(4) calc GR
H3DE H -0.0484 0.5431 0.0763 0.079 Uiso 0.842(4) calc GR
H3DF H -0.0036 0.5096 0.0329 0.079 Uiso 0.842(4) calc GR
O1E1 O 0.51508(12) 0.74975(13) 0.03943(12) 0.0352(6) Uani 0.841(5) d .
H1E1 H 0.5320 0.7972 0.0287 0.053 Uiso 0.841(5) calc GR
C1E1 C 0.58062(19) 0.7385(2) 0.05390(18) 0.0404(8) Uani 0.841(5) d .
H1EA H 0.6089 0.7699 0.0926 0.048 Uiso 0.841(5) calc R
H1EB H 0.6183 0.7572 0.0172 0.048 Uiso 0.841(5) calc R
C2E1 C 0.5520(3) 0.6539(3) 0.0660(2) 0.0604(12) Uani 0.841(5) d .
H2EA H 0.5207 0.6374 0.1059 0.091 Uiso 0.841(5) calc GR
H2EB H 0.5975 0.6455 0.0704 0.091 Uiso 0.841(5) calc GR
H2EC H 0.5189 0.6223 0.0297 0.091 Uiso 0.841(5) calc GR
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
C101 C100 S3 122.64(16) . .
C101 C100 S4 123.30(16) . .
S3 C100 S4 114.07(11) . .
C100 C101 S1 122.84(16) . .
C100 C101 S2 123.06(16) . .
S2 C101 S1 114.07(11) . .
C101 S1 C111 95.49(9) . .
C101 S2 C112 95.70(9) . .
C100 S3 C113 95.73(9) . .
C100 S4 C114 95.95(9) . .
C112 C111 S1 117.00(14) . .
C112 C111 C14 127.60(17) . .
C14 C111 S1 115.40(14) . .
C111 C112 S2 117.18(14) . .
C111 C112 C24 128.62(17) . .
C24 C112 S2 114.20(13) . .
C114 C113 S3 117.45(14) . .
C114 C113 C34 129.29(17) . .
C34 C113 S3 113.23(14) . .
C113 C114 S4 116.41(14) . .
C113 C114 C44 128.39(17) . .
C44 C114 S4 115.14(14) . .
C12 C11 C16 119.57(17) . .
C12 C11 C1 121.42(17) . .
C16 C11 C1 119.01(17) . .
C13 C12 C11 120.25(18) . .
C12 C13 C14 120.35(18) . .
C13 C14 C111 121.25(17) . .
C15 C14 C111 119.27(17) . .
C15 C14 C13 119.47(17) . .
C16 C15 C14 120.01(19) . .
C15 C16 C11 120.34(18) . .
C11 C1 Mn2 174.45(13) . 1_565
O1 C1 C11 119.90(17) . .
O1 C1 O2 120.03(17) . .
O1 C1 Mn2 58.51(10) . 1_565
O2 C1 C11 120.06(17) . .
O2 C1 Mn2 61.70(10) . 1_565
C1 O1 Mn2 92.28(12) . 1_565
C1 O2 Mn1 131.65(12) . 6_554
C1 O2 Mn2 88.74(11) . 1_565
Mn1 O2 Mn2 108.76(6) 6_554 1_565
C22 C21 C26 119.95(17) . .
C22 C21 C2 118.85(17) . .
C26 C21 C2 121.13(17) . .
C21 C22 C23 119.98(18) . .
C22 C23 C24 120.51(18) . .
C23 C24 C112 118.84(17) . .
C25 C24 C112 121.99(17) . .
C25 C24 C23 119.09(17) . .
C24 C25 C26 120.43(18) . .
C21 C26 C25 120.00(18) . .
O3 C2 C21 116.48(17) . .
O4 C2 C21 119.58(17) . .
O4 C2 O3 123.90(18) . .
C2 O3 Mn2 134.45(14) . 6_564
C2 O4 Mn1 117.95(12) . .
C32 C31 C36 119.24(18) . .
C32 C31 C3 120.86(17) . .
C36 C31 C3 119.89(18) . .
C33 C32 C31 120.77(18) . .
C32 C33 C34 119.96(18) . .
C33 C34 C113 122.03(18) . .
C33 C34 C35 119.31(18) . .
C35 C34 C113 118.63(17) . .
C36 C35 C34 120.50(19) . .
C35 C36 C31 120.17(19) . .
O5 C3 C31 117.34(18) . .
O5 C3 O6 125.84(18) . .
O6 C3 C31 116.80(17) . .
C3 O5 Mn1 136.39(14) . 1_545
C3 O6 Mn2 130.35(13) . 5_655
C42 C41 C4 119.28(18) . .
C46 C41 C42 119.07(18) . .
C46 C41 C4 121.65(17) . .
C43 C42 C41 120.24(19) . .
C42 C43 C44 120.92(19) . .
C43 C44 C114 118.58(17) . .
C45 C44 C114 122.87(18) . .
C45 C44 C43 118.55(18) . .
C46 C45 C44 120.50(18) . .
C45 C46 C41 120.71(18) . .
O7 C4 C41 118.09(18) . .
O8 C4 C41 120.45(18) . .
O8 C4 O7 121.44(19) . .
C4 O7 Mn2 104.59(13) . .
C4 O8 Mn1 134.03(13) . 5_445
O4 Mn1 O2 91.41(5) . 5
O4 Mn1 O8 94.61(6) . 6_564
O4 Mn1 O1W1 173.93(6) . .
O4 Mn1 O1W2 102.43(6) . .
O5 Mn1 O2 89.74(6) 1_565 5
O5 Mn1 O4 84.86(6) 1_565 .
O5 Mn1 O8 93.21(6) 1_565 6_564
O5 Mn1 O1W1 89.55(6) 1_565 .
O5 Mn1 O1W2 170.11(6) 1_565 .
O8 Mn1 O2 173.51(5) 6_564 5
O8 Mn1 O1W1 88.08(6) 6_564 .
O8 Mn1 O1W2 92.85(6) 6_564 .
O1W1 Mn1 O2 86.17(6) . 5
O1W2 Mn1 O2 83.47(6) . 5
O1W2 Mn1 O1W1 82.85(6) . .
O1 Mn2 C1 29.21(6) 1_545 1_545
O1 Mn2 O2 58.70(5) 1_545 1_545
O2 Mn2 C1 29.56(5) 1_545 1_545
O3 Mn2 C1 118.25(6) 5_445 1_545
O3 Mn2 O1 89.70(6) 5_445 1_545
O3 Mn2 O2 147.31(6) 5_445 1_545
O3 Mn2 O7 104.42(6) 5_445 .
O6 Mn2 C1 106.93(6) 6_444 1_545
O6 Mn2 O1 104.98(6) 6_444 1_545
O6 Mn2 O2 102.05(6) 6_444 1_545
O6 Mn2 O3 93.64(6) 6_444 5_445
O6 Mn2 O7 112.01(6) 6_444 .
O7 Mn2 C1 118.85(6) . 1_545
O7 Mn2 O1 139.10(6) . 1_545
O7 Mn2 O2 96.06(6) . 1_545
O1D1 C1D1 N1D1 125.9(3) . .
C1D1 N1D1 C2D1 121.3(3) . .
C1D1 N1D1 C3D1 121.9(3) . .
C2D1 N1D1 C3D1 116.8(3) . .
O1D2 C1D2 N1D2 126.6(4) . .
C1D2 N1D2 C2D2 119.0(3) . .
C1D2 N1D2 C3D2 122.5(3) . .
C3D2 N1D2 C2D2 118.5(3) . .
O1E1 C1E1 C2E1 109.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C100 C101 1.331(3) .
C100 S3 1.753(2) .
C100 S4 1.756(2) .
C101 S1 1.759(2) .
C101 S2 1.755(2) .
S1 C111 1.7630(19) .
S2 C112 1.7573(19) .
S3 C113 1.7543(19) .
S4 C114 1.7625(19) .
C111 C112 1.345(3) .
C111 C14 1.478(3) .
C112 C24 1.479(3) .
C113 C114 1.350(3) .
C113 C34 1.479(3) .
C114 C44 1.485(3) .
C11 C12 1.393(3) .
C11 C16 1.395(3) .
C11 C1 1.485(3) .
C12 C13 1.382(3) .
C13 C14 1.398(3) .
C14 C15 1.396(3) .
C15 C16 1.387(3) .
C1 O1 1.261(2) .
C1 O2 1.274(2) .
C1 Mn2 2.5829(19) 1_565
O1 Mn2 2.2043(14) 1_565
O2 Mn1 2.2415(14) 6_554
O2 Mn2 2.2747(14) 1_565
C21 C22 1.390(3) .
C21 C26 1.392(3) .
C21 C2 1.498(3) .
C22 C23 1.391(3) .
C23 C24 1.400(3) .
C24 C25 1.393(3) .
C25 C26 1.395(3) .
C2 O3 1.267(2) .
C2 O4 1.254(2) .
O3 Mn2 2.0556(15) 6_564
O4 Mn1 2.1548(14) .
C31 C32 1.392(3) .
C31 C36 1.392(3) .
C31 C3 1.498(3) .
C32 C33 1.387(3) .
C33 C34 1.390(3) .
C34 C35 1.397(3) .
C35 C36 1.385(3) .
C3 O5 1.252(2) .
C3 O6 1.263(2) .
O5 Mn1 2.1297(14) 1_545
O6 Mn2 2.0531(15) 5_655
C41 C42 1.395(3) .
C41 C46 1.393(3) .
C41 C4 1.497(3) .
C42 C43 1.385(3) .
C43 C44 1.399(3) .
C44 C45 1.397(3) .
C45 C46 1.387(3) .
C4 O7 1.274(3) .
C4 O8 1.262(2) .
O7 Mn2 2.1123(15) .
O8 Mn1 2.1823(15) 5_445
Mn1 O2 2.2416(14) 5
Mn1 O5 2.1297(14) 1_565
Mn1 O8 2.1823(15) 6_564
Mn1 O1W1 2.2047(16) .
Mn1 O1W2 2.1907(15) .
Mn2 C1 2.5829(19) 1_545
Mn2 O1 2.2043(14) 1_545
Mn2 O2 2.2746(14) 1_545
Mn2 O3 2.0556(15) 5_445
Mn2 O6 2.0531(15) 6_444
O1D1 C1D1 1.230(3) .
C1D1 N1D1 1.315(3) .
N1D1 C2D1 1.445(5) .
N1D1 C3D1 1.449(5) .
O1D2 C1D2 1.213(5) .
C1D2 N1D2 1.336(4) .
N1D2 C2D2 1.457(5) .
N1D2 C3D2 1.409(4) .
O1E1 C1E1 1.430(4) .
C1E1 C2E1 1.473(6) .
