#------------------------------------------------------------------------------
#$Date: 2017-07-05 00:16:54 +0300 (Wed, 05 Jul 2017) $
#$Revision: 198418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345870.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_4345870
loop_
_publ_author_name
'Ohtani, Ryo'
'Grosjean, Arnaud'
'Ishikawa, Ryuta'
'Yamamoto, Riho'
'Nakamura, Masaaki'
'Clegg, Jack K.'
'Hayami, Shinya'
_publ_section_title
;
 Zero in-Plane Thermal Expansion in Guest-Tunable 2D Coordination
 Polymers.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6225
_journal_page_last               6233
_journal_paper_doi               10.1021/acs.inorgchem.7b00282
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C38 H28 Mn3 N10 O5'
_chemical_formula_sum            'C38 H28 Mn3 N10 O5'
_chemical_formula_weight         869.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.102(2)
_cell_length_b                   14.359(2)
_cell_length_c                   18.392(3)
_cell_measurement_reflns_used    10408
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.02
_cell_volume                     3724.2(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13335
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0531P)²+2.3084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3327
_reflns_number_total             4219
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic7b00282_si_004.cif
_cod_data_source_block           Ohtani1
_cod_depositor_comments
'Adding full bibliography for 4345866--4345871.cif.'
_cod_original_cell_volume        3724.1(11)
_cod_database_code               4345870
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,1/2-Y,+Z
5 -X,-Y,-Z
6 1/2+X,-Y,1/2-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,1/2+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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.75 0.25 0.66828(3) 0.01423(17) Uani 1 4 d .
Mn2 Mn 1.05036(3) 0.04844(3) 0.74841(2) 0.01596(15) Uani 1 8 d .
O1 O 1.14451(16) 0.07308(15) 0.67763(11) 0.0191(5) Uani 1 8 d .
O2 O 1.08863(16) 0.14295(15) 0.81516(12) 0.0203(5) Uani 1 8 d .
O3 O 1.25 0.25 0.6857(3) 0.0575(13) Uani 1 4 d .
N1 N 0.9440(2) 0.14577(19) 0.69236(15) 0.0223(6) Uani 1 8 d .
N2 N 0.6424(2) 0.06007(19) 0.69274(15) 0.0242(6) Uani 1 8 d .
N3 N 0.75 0.25 0.5853(2) 0.0216(9) Uani 1 4 d .
N4 N 1.0015(2) -0.05888(18) 0.69045(15) 0.0201(6) Uani 1 8 d .
N5 N 0.94127(19) 0.01239(18) 0.81176(14) 0.0191(6) Uani 1 8 d .
N6 N 0.75 0.25 0.7909(2) 0.0262(9) Uani 1 4 d .
C1 C 0.8738(2) 0.1843(2) 0.68266(16) 0.0170(7) Uani 1 8 d .
C2 C 0.6823(2) 0.1291(2) 0.68254(16) 0.0170(7) Uani 1 8 d .
C3 C 1.1512(2) 0.0418(2) 0.60981(17) 0.0175(7) Uani 1 8 d .
C4 C 1.2188(2) 0.0814(2) 0.56347(18) 0.0201(7) Uani 1 8 d .
C5 C 1.2294(3) 0.0495(2) 0.49263(19) 0.0242(8) Uani 1 8 d .
C6 C 1.1735(3) -0.0215(2) 0.46496(19) 0.0267(8) Uani 1 8 d .
C7 C 1.1070(3) -0.0608(2) 0.50890(18) 0.0258(8) Uani 1 8 d .
C8 C 1.0943(3) -0.0313(2) 0.58179(18) 0.0217(7) Uani 1 8 d .
C9 C 1.0242(3) -0.0791(2) 0.62431(18) 0.0235(8) Uani 1 8 d .
C10 C 0.9324(3) -0.1167(2) 0.7299(2) 0.0274(8) Uani 1 8 d .
C11 C 0.8739(3) -0.0508(2) 0.7760(2) 0.0255(8) Uani 1 8 d .
C12 C 0.9279(3) 0.0392(2) 0.87718(19) 0.0235(8) Uani 1 8 d .
C13 C 0.9854(3) 0.1041(2) 0.91662(18) 0.0219(7) Uani 1 8 d .
C14 C 0.9624(3) 0.1198(3) 0.99032(19) 0.0294(8) Uani 1 8 d .
C15 C 1.0117(3) 0.1824(3) 1.0320(2) 0.0313(9) Uani 1 8 d .
C16 C 1.0868(3) 0.2309(2) 1.00018(19) 0.0277(8) Uani 1 8 d .
C17 C 1.1106(3) 0.2172(2) 0.92791(19) 0.0235(8) Uani 1 8 d .
C18 C 1.0619(2) 0.1533(2) 0.88381(18) 0.0208(7) Uani 1 8 d .
C19 C 0.75 0.25 0.8518(3) 0.0272(11) Uani 1 4 d .
C20 C 0.75 0.25 0.9323(3) 0.0500(18) Uani 1 4 d .
H4 H 1.25775 0.13072 0.58062 0.0241 Uiso 1 8 calc R
H5 H 1.27623 0.07707 0.46238 0.0290 Uiso 1 8 calc R
H6 H 1.18145 -0.04223 0.4163 0.0321 Uiso 1 8 calc R
H7 H 1.06808 -0.10926 0.49026 0.0310 Uiso 1 8 calc R
H9 H 0.99192 -0.12959 0.60198 0.0282 Uiso 1 8 calc R
H10A H 0.9654 -0.16259 0.76107 0.0328 Uiso 1 8 calc R
H10B H 0.89121 -0.15063 0.69532 0.0328 Uiso 1 8 calc R
H11A H 0.82918 -0.01525 0.7452 0.0306 Uiso 1 8 calc R
H11B H 0.83709 -0.08601 0.81271 0.0306 Uiso 1 8 calc R
H12 H 0.87491 0.01364 0.90203 0.0283 Uiso 1 8 calc R
H14 H 0.91151 0.08604 1.01157 0.0353 Uiso 1 8 calc R
H15 H 0.99509 0.19261 1.08138 0.0376 Uiso 1 8 calc R
H16 H 1.12216 0.27389 1.02855 0.0332 Uiso 1 8 calc R
H17 H 1.16144 0.25195 0.9076 0.0282 Uiso 1 8 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Mn1 N6 180.0000(19) yes . .
N3 Mn1 C1 97.59(9) yes . .
N3 Mn1 C1 97.59(9) yes . 4_655
N3 Mn1 C2 97.54(9) yes . .
N3 Mn1 C2 97.54(9) yes . 4_655
N6 Mn1 C1 82.41(9) yes . .
N6 Mn1 C1 82.41(9) yes . 4_655
N6 Mn1 C2 82.46(9) yes . .
N6 Mn1 C2 82.46(9) yes . 4_655
C1 Mn1 C1 164.82(12) yes . 4_655
C1 Mn1 C2 89.45(13) yes . .
C1 Mn1 C2 88.56(13) yes . 4_655
C1 Mn1 C2 88.56(13) yes 4_655 .
C1 Mn1 C2 89.45(13) yes 4_655 4_655
C2 Mn1 C2 164.92(12) yes . 4_655
O1 Mn2 O2 96.38(10) yes . .
O1 Mn2 N1 92.05(10) yes . .
O1 Mn2 N2 93.12(10) yes . 6_556
O1 Mn2 N4 91.09(10) yes . .
O1 Mn2 N5 171.72(10) yes . .
O2 Mn2 N1 92.34(10) yes . .
O2 Mn2 N2 91.11(10) yes . 6_556
O2 Mn2 N4 171.99(11) yes . .
O2 Mn2 N5 91.54(10) yes . .
N1 Mn2 N2 173.42(10) yes . 6_556
N1 Mn2 N4 90.27(11) yes . .
N1 Mn2 N5 85.20(10) yes . .
N2 Mn2 N4 85.58(11) yes 6_556 .
N2 Mn2 N5 89.11(11) yes 6_556 .
N4 Mn2 N5 81.13(11) yes . .
Mn2 O1 C3 129.2(2) yes . .
Mn2 O2 C18 127.8(2) yes . .
Mn2 N1 C1 158.0(3) yes . .
Mn2 N2 C2 158.9(3) yes 6_456 .
Mn2 N4 C9 126.2(2) yes . .
Mn2 N4 C10 113.6(2) yes . .
C9 N4 C10 120.2(3) yes . .
Mn2 N5 C11 113.4(2) yes . .
Mn2 N5 C12 125.8(2) yes . .
C11 N5 C12 120.8(3) yes . .
Mn1 N6 C19 180.000(3) yes . .
Mn1 C1 N1 178.4(3) yes . .
Mn1 C2 N2 178.1(3) yes . .
O1 C3 C4 118.9(3) yes . .
O1 C3 C8 123.4(3) yes . .
C4 C3 C8 117.7(3) yes . .
C3 C4 C5 120.7(3) yes . .
C4 C5 C6 121.7(3) yes . .
C5 C6 C7 118.7(3) yes . .
C6 C7 C8 121.6(3) yes . .
C3 C8 C7 119.6(3) yes . .
C3 C8 C9 123.1(3) yes . .
C7 C8 C9 117.3(3) yes . .
N4 C9 C8 125.2(3) yes . .
N4 C10 C11 106.6(3) yes . .
N5 C11 C10 106.5(3) yes . .
N5 C12 C13 126.1(3) yes . .
C12 C13 C14 117.4(3) yes . .
C12 C13 C18 122.5(3) yes . .
C14 C13 C18 120.1(3) yes . .
C13 C14 C15 121.6(3) yes . .
C14 C15 C16 118.6(3) yes . .
C15 C16 C17 121.0(3) yes . .
C16 C17 C18 121.9(3) yes . .
O2 C18 C13 124.2(3) yes . .
O2 C18 C17 119.0(3) yes . .
C13 C18 C17 116.8(3) yes . .
N6 C19 C20 180.000 yes . .
C3 C4 H4 119.648 no . .
C5 C4 H4 119.647 no . .
C4 C5 H5 119.130 no . .
C6 C5 H5 119.136 no . .
C5 C6 H6 120.674 no . .
C7 C6 H6 120.670 no . .
C6 C7 H7 119.201 no . .
C8 C7 H7 119.194 no . .
N4 C9 H9 117.378 no . .
C8 C9 H9 117.372 no . .
N4 C10 H10A 110.411 no . .
N4 C10 H10B 110.410 no . .
C11 C10 H10A 110.400 no . .
C11 C10 H10B 110.408 no . .
H10A C10 H10B 108.631 no . .
N5 C11 H11A 110.421 no . .
N5 C11 H11B 110.432 no . .
C10 C11 H11A 110.417 no . .
C10 C11 H11B 110.428 no . .
H11A C11 H11B 108.624 no . .
N5 C12 H12 116.933 no . .
C13 C12 H12 116.932 no . .
C13 C14 H14 119.171 no . .
C15 C14 H14 119.188 no . .
C14 C15 H15 120.728 no . .
C16 C15 H15 120.717 no . .
C15 C16 H16 119.502 no . .
C17 C16 H16 119.489 no . .
C16 C17 H17 119.049 no . .
C18 C17 H17 119.041 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mn1 N3 1.526(4) yes .
Mn1 N6 2.255(4) yes .
Mn1 C1 2.002(3) yes .
Mn1 C1 2.002(3) yes 4_655
Mn1 C2 1.998(3) yes .
Mn1 C2 1.998(3) yes 4_655
Mn2 O1 1.893(2) yes .
Mn2 O2 1.908(2) yes .
Mn2 N1 2.295(3) yes .
Mn2 N2 2.299(3) yes 6_556
Mn2 N4 1.996(3) yes .
Mn2 N5 1.998(3) yes .
O1 C3 1.329(4) yes .
O2 C18 1.326(4) yes .
N1 C1 1.148(4) yes .
N2 C2 1.155(4) yes .
N4 C9 1.291(4) yes .
N4 C10 1.472(5) yes .
N5 C11 1.469(4) yes .
N5 C12 1.277(4) yes .
N6 C19 1.120(7) yes .
C3 C4 1.399(5) yes .
C3 C8 1.418(5) yes .
C4 C5 1.389(5) yes .
C5 C6 1.385(5) yes .
C6 C7 1.361(5) yes .
C7 C8 1.417(5) yes .
C8 C9 1.435(5) yes .
C10 C11 1.513(5) yes .
C12 C13 1.432(5) yes .
C13 C14 1.412(5) yes .
C13 C18 1.424(5) yes .
C14 C15 1.371(5) yes .
C15 C16 1.396(5) yes .
C16 C17 1.385(5) yes .
C17 C18 1.403(5) yes .
C19 C20 1.481(8) yes .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C9 H9 0.950 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Mn1 N1 3.149(3) no 4_655
Mn1 N2 3.153(3) no 4_655
Mn2 C8 3.330(3) no .
Mn2 C13 3.324(3) no .
O1 C9 2.934(4) no .
O1 C11 3.361(4) no 6_556
O2 C12 2.942(4) no .
N1 C11 3.364(4) no .
N2 C10 3.385(5) no 6_456
N2 C12 3.582(5) no 6_456
N2 C18 3.558(4) no 6_456
N4 C3 2.957(4) no .
N5 C1 3.555(4) no .
N5 C18 2.957(4) no .
C3 C6 2.832(5) no .
C4 C7 2.769(5) no .
C4 C12 3.591(5) no 6_556
C5 C8 2.768(5) no .
C7 C20 3.552(4) no 6_556
C9 C11 3.527(5) no .
C10 C12 3.513(5) no .
C13 C16 2.778(5) no .
C14 C17 2.764(5) no .
C15 C18 2.846(5) no .
O1 O3 2.948(2) no .
O2 C10 3.562(4) no 7_756
O3 O1 2.948(2) no .
O3 O1 2.948(2) no 4_755
O3 C3 3.581(4) no .
O3 C3 3.581(4) no 4_755
O3 C4 3.332(5) no .
O3 C4 3.332(5) no 4_755
O3 C10 3.562(4) no 6_556
O3 C10 3.562(4) no 7_756
O3 C11 3.424(4) no 6_556
O3 C11 3.424(4) no 7_756
N3 C6 3.576(4) no 5_756
N3 C6 3.576(4) no 8_456
N3 C20 2.814(7) no 2_654
C3 O3 3.581(4) no .
C4 O3 3.332(5) no .
C4 C16 3.476(5) no 3_554
C5 C17 3.507(5) no 2_754
C6 N3 3.576(4) no 5_756
C6 C9 3.543(5) no 5_756
C7 C7 3.502(5) no 5_756
C7 C8 3.548(5) no 5_756
C8 C7 3.548(5) no 5_756
C9 C6 3.543(5) no 5_756
C10 O2 3.562(4) no 7_746
C10 O3 3.562(4) no 6_456
C11 O3 3.424(4) no 6_456
C16 C4 3.476(5) no 3_555
C17 C5 3.507(5) no 2_755
C20 N3 2.814(7) no 2_655
C20 C7 3.552(4) no 7_756
Mn2 H10A 3.2667 no .
Mn2 H11A 3.2509 no .
O1 H4 2.5335 no .
O1 H11A 3.0799 no 6_556
O1 H11B 2.7279 no 6_556
O2 H17 2.5287 no .
N1 H11A 2.9849 no .
N2 H10A 3.0196 no 6_456
N2 H11A 3.0065 no .
N4 H11A 2.7044 no .
N4 H11B 3.2535 no .
N5 H10A 2.7014 no .
N5 H10B 3.2502 no .
C1 H11A 3.1511 no .
C2 H10A 3.2646 no 6_456
C2 H11A 3.1496 no .
C3 H5 3.2736 no .
C3 H7 3.3039 no .
C3 H9 3.3355 no .
C3 H11B 3.0502 no 6_556
C3 H12 3.2608 no 6_556
C4 H6 3.2798 no .
C4 H11B 2.8241 no 6_556
C4 H12 2.6677 no 6_556
C5 H7 3.2208 no .
C5 H12 2.9643 no 6_556
C5 H14 3.2234 no 6_556
C6 H4 3.2727 no .
C6 H14 3.5087 no 6_556
C7 H5 3.2169 no .
C7 H9 2.5570 no .
C8 H4 3.2746 no .
C8 H6 3.2860 no .
C9 H7 2.5785 no .
C9 H10A 2.9075 no .
C9 H10B 2.5061 no .
C10 H9 2.5058 no .
C11 H4 3.3093 no 6_456
C11 H12 2.4959 no .
C12 H4 3.5090 no 6_456
C12 H11A 2.9056 no .
C12 H11B 2.5056 no .
C12 H14 2.5721 no .
C13 H15 3.2890 no .
C13 H17 3.2706 no .
C14 H12 2.5458 no .
C14 H16 3.2353 no .
C15 H17 3.2692 no .
C16 H14 3.2371 no .
C17 H15 3.2782 no .
C18 H12 3.3302 no .
C18 H14 3.3096 no .
C18 H16 3.2870 no .
C20 H7 3.5628 no 6_456
C20 H14 3.5855 no .
C20 H14 3.5855 no 4_655
H4 H5 2.3217 no .
H4 H11B 2.3480 no 6_556
H4 H12 2.6698 no 6_556
H5 H6 2.3322 no .
H5 H12 3.1388 no 6_556
H5 H14 3.0584 no 6_556
H6 H7 2.3092 no .
H6 H14 3.5611 no 6_556
H7 H9 2.3368 no .
H9 H10A 2.9876 no .
H9 H10B 2.2484 no .
H10A H11A 2.8725 no .
H10A H11B 2.3206 no .
H10B H11A 2.3206 no .
H10B H11B 2.4708 no .
H11A H12 2.9846 no .
H11B H12 2.2429 no .
H12 H14 2.3251 no .
H14 H15 2.3193 no .
H15 H16 2.3489 no .
H16 H17 2.3140 no .
Mn1 H6 3.5006 no 5_756
Mn1 H6 3.5006 no 8_456
O1 H16 3.5278 no 3_554
O2 H5 3.4436 no 2_755
O2 H10A 3.2160 no 7_756
O2 H10B 2.9837 no 7_756
O3 H4 2.5846 no .
O3 H4 2.5846 no 4_755
O3 H10A 3.4294 no 6_556
O3 H10A 3.4294 no 7_756
O3 H10B 3.2848 no 6_556
O3 H10B 3.2848 no 7_756
O3 H11B 2.6559 no 6_556
O3 H11B 2.6559 no 7_756
O3 H16 3.4237 no 2_754
O3 H16 3.4237 no 3_554
N1 H6 3.0548 no 5_756
N1 H7 3.4036 no 5_756
N1 H10A 3.1526 no 7_756
N1 H15 3.1736 no 3_554
N2 H6 3.2029 no 5_756
N2 H14 3.4379 no 2_654
N2 H15 3.4022 no 2_654
N3 H6 3.1361 no 5_756
N3 H6 3.1361 no 8_456
N3 H7 3.5491 no 5_756
N3 H7 3.5491 no 8_456
N3 H14 3.5452 no 2_654
N3 H14 3.5452 no 3_554
N3 H15 3.5539 no 2_654
N3 H15 3.5539 no 3_554
N4 H6 3.5526 no 5_756
C1 H6 2.8428 no 5_756
C1 H7 3.4565 no 5_756
C1 H10A 3.3235 no 7_756
C1 H15 3.0852 no 3_554
C2 H6 2.9252 no 5_756
C2 H14 3.4668 no 2_654
C2 H15 3.2475 no 2_654
C3 H16 3.0664 no 3_554
C4 H16 2.5656 no 3_554
C5 H16 3.0254 no 3_554
C5 H17 3.3898 no 3_554
C6 H9 3.4149 no 5_756
C7 H7 3.4726 no 5_756
C8 H7 3.3280 no 5_756
C9 H6 3.4646 no 5_756
C10 H17 3.4217 no 7_746
C12 H14 3.5419 no 5_757
C12 H15 3.5826 no 5_757
C13 H5 3.4865 no 2_755
C13 H14 3.3627 no 5_757
C14 H12 3.5848 no 5_757
C14 H14 3.4486 no 5_757
C15 H4 3.4528 no 2_755
C15 H5 3.5872 no 2_755
C15 H7 3.2222 no 7_756
C15 H12 3.4574 no 5_757
C16 H4 3.0100 no 2_755
C16 H4 3.4569 no 3_555
C16 H5 3.0147 no 2_755
C16 H7 3.1738 no 7_756
C16 H9 2.9629 no 7_756
C17 H4 3.5879 no 2_755
C17 H5 2.6444 no 2_755
C17 H9 2.6901 no 7_756
C17 H10B 2.9566 no 7_756
C17 H17 3.2660 no 4_755
C18 H5 2.9152 no 2_755
C18 H9 3.2184 no 7_756
C18 H10B 3.2368 no 7_756
C20 H7 3.5628 no 7_756
H4 O3 2.5846 no .
H4 C15 3.4528 no 2_754
H4 C16 3.0100 no 2_754
H4 C16 3.4569 no 3_554
H4 C17 3.5879 no 2_754
H4 H4 3.4324 no 4_755
H4 H15 3.5970 no 2_754
H4 H16 2.8304 no 2_754
H4 H16 2.5395 no 3_554
H5 O2 3.4436 no 2_754
H5 C13 3.4865 no 2_754
H5 C15 3.5872 no 2_754
H5 C16 3.0147 no 2_754
H5 C17 2.6444 no 2_754
H5 C18 2.9152 no 2_754
H5 H16 3.3942 no 2_754
H5 H16 3.2835 no 3_554
H5 H17 2.8448 no 2_754
H5 H17 3.1085 no 3_554
H6 Mn1 3.5006 no 5_756
H6 N1 3.0548 no 5_756
H6 N2 3.2029 no 5_756
H6 N3 3.1361 no 5_756
H6 N4 3.5526 no 5_756
H6 C1 2.8428 no 5_756
H6 C2 2.9252 no 5_756
H6 C9 3.4646 no 5_756
H6 H9 3.4895 no 5_756
H6 H10B 3.5962 no 5_756
H6 H11A 3.0865 no 5_756
H7 N1 3.4036 no 5_756
H7 N3 3.5491 no 5_756
H7 C1 3.4565 no 5_756
H7 C7 3.4726 no 5_756
H7 C8 3.3280 no 5_756
H7 C15 3.2222 no 7_746
H7 C16 3.1738 no 7_746
H7 H15 3.2593 no 7_746
H7 H16 3.1831 no 7_746
H9 C6 3.4149 no 5_756
H9 C16 2.9629 no 7_746
H9 C17 2.6901 no 7_746
H9 C18 3.2184 no 7_746
H9 H6 3.4895 no 5_756
H9 H16 3.2050 no 7_746
H9 H17 2.7571 no 7_746
H10A O2 3.2160 no 7_746
H10A O3 3.4294 no 6_456
H10A N1 3.1526 no 7_746
H10A C1 3.3235 no 7_746
H10A H15 2.9820 no 5_757
H10B O2 2.9837 no 7_746
H10B O3 3.2848 no 6_456
H10B C17 2.9566 no 7_746
H10B C18 3.2368 no 7_746
H10B H6 3.5962 no 5_756
H10B H17 2.4680 no 7_746
H11A H6 3.0865 no 5_756
H11B O3 2.6559 no 6_456
H11B H15 3.4261 no 5_757
H12 C14 3.5848 no 5_757
H12 C15 3.4574 no 5_757
H12 H15 3.4963 no 5_757
H14 N2 3.4379 no 2_655
H14 N3 3.5452 no 2_655
H14 C2 3.4668 no 2_655
H14 C12 3.5419 no 5_757
H14 C13 3.3627 no 5_757
H14 C14 3.4486 no 5_757
H14 H14 3.5377 no 5_757
H15 N1 3.1736 no 3_555
H15 N2 3.4022 no 2_655
H15 N3 3.5539 no 2_655
H15 C1 3.0852 no 3_555
H15 C2 3.2475 no 2_655
H15 C12 3.5826 no 5_757
H15 H4 3.5970 no 2_755
H15 H7 3.2593 no 7_756
H15 H10A 2.9820 no 5_757
H15 H11B 3.4261 no 5_757
H15 H12 3.4963 no 5_757
H16 O1 3.5278 no 3_555
H16 O3 3.4237 no 2_755
H16 C3 3.0664 no 3_555
H16 C4 2.5656 no 3_555
H16 C5 3.0254 no 3_555
H16 H4 2.8304 no 2_755
H16 H4 2.5395 no 3_555
H16 H5 3.3942 no 2_755
H16 H5 3.2835 no 3_555
H16 H7 3.1831 no 7_756
H16 H9 3.2050 no 7_756
H17 C5 3.3898 no 3_555
H17 C10 3.4217 no 7_756
H17 C17 3.2660 no 4_755
H17 H5 2.8448 no 2_755
H17 H5 3.1085 no 3_555
H17 H9 2.7571 no 7_756
H17 H10B 2.4680 no 7_756
H17 H17 2.4984 no 4_755
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn2 O2 C18 -166.85(18) no . . .
O2 Mn2 O1 C3 -168.22(18) no . . .
O1 Mn2 N1 C1 179.2(5) no . . .
N1 Mn2 O1 C3 -75.63(19) no . . .
O1 Mn2 N2 C2 -70.5(6) no . 6_556 6_556
N2 Mn2 O1 C3 100.31(19) no 6_556 . .
O1 Mn2 N4 C9 -11.1(2) no . . .
O1 Mn2 N4 C10 169.81(16) no . . .
N4 Mn2 O1 C3 14.68(19) no . . .
O2 Mn2 N1 C1 -84.3(5) no . . .
N1 Mn2 O2 C18 100.82(19) no . . .
O2 Mn2 N2 C2 -166.9(6) no . 6_556 6_556
N2 Mn2 O2 C18 -73.58(19) no 6_556 . .
O2 Mn2 N5 C11 168.68(16) no . . .
O2 Mn2 N5 C12 -11.6(2) no . . .
N5 Mn2 O2 C18 15.56(19) no . . .
N1 Mn2 N4 C9 80.9(2) no . . .
N1 Mn2 N4 C10 -98.13(17) no . . .
N4 Mn2 N1 C1 88.1(5) no . . .
N1 Mn2 N5 C11 76.46(16) no . . .
N1 Mn2 N5 C12 -103.8(2) no . . .
N5 Mn2 N1 C1 7.0(5) no . . .
N2 Mn2 N4 C9 -104.2(2) no 6_556 . .
N2 Mn2 N4 C10 76.76(17) no 6_556 . .
N4 Mn2 N2 C2 20.4(6) no . 6_556 6_556
N2 Mn2 N5 C11 -100.23(16) no 6_556 . .
N2 Mn2 N5 C12 79.5(2) no 6_556 . .
N5 Mn2 N2 C2 101.5(6) no . 6_556 6_556
N4 Mn2 N5 C11 -14.56(15) no . . .
N4 Mn2 N5 C12 165.2(2) no . . .
N5 Mn2 N4 C9 166.0(2) no . . .
N5 Mn2 N4 C10 -13.03(16) no . . .
Mn2 O1 C3 C4 169.58(16) no . . .
Mn2 O1 C3 C8 -11.6(4) no . . .
Mn2 O2 C18 C13 -11.8(4) no . . .
Mn2 O2 C18 C17 168.64(16) no . . .
Mn2 N4 C9 C8 4.7(5) no . . .
Mn2 N4 C10 C11 36.4(3) no . . .
C9 N4 C10 C11 -142.7(3) no . . .
C10 N4 C9 C8 -176.3(3) no . . .
Mn2 N5 C11 C10 37.6(3) no . . .
Mn2 N5 C12 C13 3.7(5) no . . .
C11 N5 C12 C13 -176.6(3) no . . .
C12 N5 C11 C10 -142.1(3) no . . .
O1 C3 C4 C5 178.7(2) no . . .
O1 C3 C8 C7 -179.4(3) no . . .
O1 C3 C8 C9 -0.4(5) no . . .
C4 C3 C8 C7 -0.5(4) no . . .
C4 C3 C8 C9 178.5(3) no . . .
C8 C3 C4 C5 -0.2(4) no . . .
C3 C4 C5 C6 0.7(5) no . . .
C4 C5 C6 C7 -0.4(5) no . . .
C5 C6 C7 C8 -0.4(5) no . . .
C6 C7 C8 C3 0.8(5) no . . .
C6 C7 C8 C9 -178.2(3) no . . .
C3 C8 C9 N4 3.6(5) no . . .
C7 C8 C9 N4 -177.4(3) no . . .
N4 C10 C11 N5 -46.1(3) no . . .
N5 C12 C13 C14 -175.8(3) no . . .
N5 C12 C13 C18 5.6(5) no . . .
C12 C13 C14 C15 -178.2(3) no . . .
C12 C13 C18 O2 -1.5(5) no . . .
C12 C13 C18 C17 178.0(3) no . . .
C14 C13 C18 O2 179.8(3) no . . .
C14 C13 C18 C17 -0.6(4) no . . .
C18 C13 C14 C15 0.4(5) no . . .
C13 C14 C15 C16 -0.5(5) no . . .
C14 C15 C16 C17 0.8(5) no . . .
C15 C16 C17 C18 -1.1(5) no . . .
C16 C17 C18 O2 -179.5(3) no . . .
C16 C17 C18 C13 0.9(5) no . . .
