#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:36:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179669 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/22/4512241.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_4512241
loop_
_publ_author_name
'Li, Bo'
'Dong, Ming-Ming'
'Fan, Hui-Tao'
'Feng, Chao-Qiang'
'Zang, Shuang-Quan'
'Wang, Li-Ya'
_publ_section_title
;
 Halogen···Halogen Interactions in the Assembly of
 High-Dimensional Supramolecular Coordination Polymers Based on
 3,5-Diiodobenzoic Acid
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6325
_journal_paper_doi               10.1021/cg501073e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C52 H32 I12 Mn3 N4 O12'
_chemical_formula_sum            'C52 H32 I12 Mn3 N4 O12'
_chemical_formula_weight         2592.44
_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                100.453(6)
_cell_angle_beta                 96.867(6)
_cell_angle_gamma                108.149(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4750(6)
_cell_length_b                   12.2744(8)
_cell_length_c                   16.1660(11)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2500
_cell_measurement_theta_min      2.8475
_cell_volume                     1725.4(2)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)'
_computing_data_reduction        'SAINT(Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    5.964
_exptl_absorpt_correction_T_max  0.3970
_exptl_absorpt_correction_T_min  0.3673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1179
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6064
_refine_ls_number_restraints     597
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0466
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                4734
_reflns_number_total             6064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501073e_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 4512233--4512241.cif.'
_cod_database_code               4512241
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
C3 C 0.8328(9) 0.2447(7) 0.1994(5) 0.0415(15) Uani 1 1 d U . .
C5 C 0.6243(9) 0.3015(7) 0.2332(5) 0.0438(11) Uani 1 1 d U . .
Mn1 Mn 0.5000 0.0000 0.5000 0.0294(3) Uani 1 2 d S . .
Mn2 Mn 0.80487(11) -0.07606(9) 0.44301(6) 0.0284(2) Uani 1 1 d U . .
N1 N 0.7785(8) -0.2363(6) 0.4910(6) 0.063(2) Uani 1 1 d U . .
N2 N 0.8166(10) -0.3771(7) 0.5456(6) 0.080(3) Uani 1 1 d U . .
O1 O 0.6014(5) 0.1183(4) 0.4264(3) 0.0294(3) Uani 1 1 d U . .
O2 O 0.8027(5) 0.0729(5) 0.3975(3) 0.0453(13) Uani 1 1 d . . .
O3 O 0.4794(6) 0.1417(4) 0.5909(3) 0.0449(10) Uani 1 1 d . . .
O4 O 0.3396(6) 0.1880(6) 0.6814(4) 0.0578(16) Uani 1 1 d . . .
O5 O 0.7236(5) -0.0001(4) 0.5680(3) 0.0284(2) Uani 1 1 d U . .
O6 O 0.9671(5) 0.0386(5) 0.5796(3) 0.0392(12) Uani 1 1 d . . .
C1 C 0.7153(8) 0.1875(6) 0.3152(5) 0.0360(14) Uani 1 1 d U . .
C2 C 0.8229(8) 0.1863(7) 0.2651(5) 0.0415(15) Uani 1 1 d U A .
H2 H 0.8891 0.1460 0.2755 0.050 Uiso 1 1 calc R . .
C4 C 0.7304(9) 0.3034(7) 0.1813(5) 0.0491(17) Uani 1 1 d U . .
H4 H 0.7342 0.3417 0.1365 0.059 Uiso 1 1 calc R . .
C6 C 0.6155(9) 0.2441(7) 0.3003(5) 0.0438(11) Uani 1 1 d U A .
H6 H 0.5428 0.2445 0.3341 0.053 Uiso 1 1 calc R . .
C7 C 0.7049(8) 0.1200(6) 0.3855(5) 0.0355(14) Uani 1 1 d U A .
C8 C 0.6083(8) 0.2694(6) 0.7267(5) 0.0374(14) Uani 1 1 d U . .
C9 C 0.5948(8) 0.3221(6) 0.8061(4) 0.0364(14) Uani 1 1 d U . .
H9 H 0.5002 0.3134 0.8201 0.044 Uiso 1 1 calc R . .
C10 C 0.7258(8) 0.3889(6) 0.8650(5) 0.0390(14) Uani 1 1 d U . .
C11 C 0.8672(9) 0.4026(6) 0.8454(5) 0.0398(15) Uani 1 1 d U . .
H11 H 0.9539 0.4455 0.8865 0.048 Uiso 1 1 calc R . .
C12 C 0.8782(8) 0.3517(6) 0.7639(5) 0.0374(13) Uani 1 1 d U . .
C13 C 0.7505(8) 0.2847(6) 0.7038(5) 0.0378(13) Uani 1 1 d U . .
H13 H 0.7582 0.2503 0.6490 0.045 Uiso 1 1 calc R . .
C14 C 0.4654(9) 0.1956(7) 0.6613(5) 0.0449(10) Uani 1 1 d U . .
C15 C 0.8672(7) 0.0419(6) 0.7092(4) 0.0289(12) Uani 1 1 d U . .
C16 C 0.7368(8) 0.0250(6) 0.7446(4) 0.0323(12) Uani 1 1 d U A .
H16 H 0.6424 0.0040 0.7100 0.039 Uiso 1 1 calc R . .
C17 C 0.7520(8) 0.0405(6) 0.8325(4) 0.0344(13) Uani 1 1 d U . .
C18 C 0.8909(8) 0.0725(6) 0.8854(4) 0.0368(14) Uani 1 1 d U A .
H18 H 0.8994 0.0826 0.9444 0.044 Uiso 1 1 calc R . .
C19 C 1.0174(8) 0.0892(6) 0.8473(4) 0.0327(13) Uani 1 1 d U . .
C20 C 1.0078(8) 0.0729(6) 0.7605(4) 0.0315(13) Uani 1 1 d U A .
H20 H 1.0941 0.0825 0.7365 0.038 Uiso 1 1 calc R . .
C21 C 0.8513(8) 0.0270(6) 0.6140(4) 0.0320(13) Uani 1 1 d U A .
C22 C 0.8742(12) -0.2740(8) 0.5287(6) 0.0644(18) Uani 1 1 d U A .
H22 H 0.9773 -0.2311 0.5429 0.077 Uiso 1 1 calc R . .
C23 C 0.673(3) -0.384(2) 0.5541(15) 0.0767(18) Uani 0.469(10) 1 d PU A 1
H23 H 0.6038 -0.4407 0.5745 0.092 Uiso 0.469(10) 1 calc PR A 1
C24 C 0.652(3) -0.2894(19) 0.5257(14) 0.0725(19) Uani 0.469(10) 1 d PU A 1
H24 H 0.5687 -0.2650 0.5290 0.087 Uiso 0.469(10) 1 calc PR A 1
C23' C 0.685(2) -0.4363(19) 0.4760(13) 0.0767(18) Uani 0.531(10) 1 d PU A 2
H23' H 0.6335 -0.5168 0.4568 0.092 Uiso 0.531(10) 1 calc PR A 2
C24' C 0.656(2) -0.3472(17) 0.4454(13) 0.0725(19) Uani 0.531(10) 1 d PU A 2
H24' H 0.5749 -0.3548 0.4038 0.087 Uiso 0.531(10) 1 calc PR A 2
C25 C 0.8952(12) -0.4471(9) 0.5870(6) 0.0741(18) Uani 1 1 d DU A .
H25A H 0.8311 -0.4903 0.6212 0.089 Uiso 1 1 calc R B 1
H25B H 0.9880 -0.3943 0.6248 0.089 Uiso 1 1 calc R B 1
C26 C 0.932(2) -0.5335(14) 0.5196(9) 0.0776(19) Uani 0.690(19) 1 d PDU . 1
H26A H 0.8436 -0.5741 0.4744 0.093 Uiso 0.690(19) 1 calc PR . 1
H26B H 0.9569 -0.5920 0.5456 0.093 Uiso 0.690(19) 1 calc PR . 1
C26' C 1.025(3) -0.464(4) 0.544(2) 0.0776(19) Uani 0.310(19) 1 d PDU . 2
H26C H 1.0941 -0.3873 0.5431 0.093 Uiso 0.310(19) 1 calc PR . 2
H26D H 1.0794 -0.5007 0.5778 0.093 Uiso 0.310(19) 1 calc PR . 2
I1 I 0.47024(9) 0.38757(9) 0.20634(7) 0.1024(3) Uani 1 1 d . . .
I2 I 1.00337(8) 0.25200(6) 0.12726(4) 0.0724(2) Uani 1 1 d . . .
I3 I 1.09224(6) 0.37142(5) 0.73367(5) 0.0631(2) Uani 1 1 d . . .
I4 I 0.70952(8) 0.47271(6) 0.98743(3) 0.0635(2) Uani 1 1 d . . .
I5 I 0.56152(6) 0.02638(6) 0.89024(4) 0.0607(2) Uani 1 1 d . A .
I6 I 1.22902(7) 0.14383(7) 0.92961(4) 0.0654(2) Uani 1 1 d . A .
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'
I I -0.4742 1.8119 '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'
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'
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
C2 C3 C4 120.5(7) . .
C2 C3 I2 120.8(6) . .
C4 C3 I2 118.7(6) . .
C4 C5 C6 122.7(7) . .
C4 C5 I1 117.3(6) . .
C6 C5 I1 120.0(6) . .
O1 Mn1 O1 180.000(1) . 2_656
O1 Mn1 O3 89.34(19) . 2_656
O1 Mn1 O3 90.66(19) 2_656 2_656
O1 Mn1 O3 90.66(19) . .
O1 Mn1 O3 89.33(19) 2_656 .
O3 Mn1 O3 180.0(2) 2_656 .
O1 Mn1 O5 85.86(16) . 2_656
O1 Mn1 O5 94.14(16) 2_656 2_656
O3 Mn1 O5 97.62(17) 2_656 2_656
O3 Mn1 O5 82.38(17) . 2_656
O1 Mn1 O5 94.14(16) . .
O1 Mn1 O5 85.86(16) 2_656 .
O3 Mn1 O5 82.38(17) 2_656 .
O3 Mn1 O5 97.62(17) . .
O5 Mn1 O5 180.0(2) 2_656 .
O2 Mn2 O6 87.34(19) . 2_756
O2 Mn2 N1 173.2(2) . .
O6 Mn2 N1 99.4(2) 2_756 .
O2 Mn2 O4 88.5(2) . 2_656
O6 Mn2 O4 104.4(2) 2_756 2_656
N1 Mn2 O4 89.0(3) . 2_656
O2 Mn2 O5 89.21(19) . .
O6 Mn2 O5 127.87(17) 2_756 .
N1 Mn2 O5 87.3(3) . .
O4 Mn2 O5 127.45(18) 2_656 .
O2 Mn2 O6 94.0(2) . .
O6 Mn2 O6 74.52(18) 2_756 .
N1 Mn2 O6 88.6(3) . .
O4 Mn2 O6 177.3(2) 2_656 .
O5 Mn2 O6 53.87(15) . .
O2 Mn2 O3 86.18(18) . 2_656
O6 Mn2 O3 158.41(17) 2_756 2_656
N1 Mn2 O3 87.2(2) . 2_656
O4 Mn2 O3 54.83(18) 2_656 2_656
O5 Mn2 O3 72.63(15) . 2_656
O6 Mn2 O3 126.47(16) . 2_656
C22 N1 C24 99.2(12) . .
C22 N1 C24' 102.1(10) . .
C24 N1 C24' 56.7(11) . .
C22 N1 Mn2 132.3(7) . .
C24 N1 Mn2 122.3(10) . .
C24' N1 Mn2 119.4(9) . .
C22 N2 C23 104.1(12) . .
C22 N2 C25 129.0(9) . .
C23 N2 C25 121.4(13) . .
C22 N2 C23' 102.8(11) . .
C23 N2 C23' 56.6(13) . .
C25 N2 C23' 120.3(11) . .
C7 O1 Mn1 130.4(4) . .
C7 O2 Mn2 133.7(5) . .
C14 O3 Mn1 157.5(6) . .
C14 O3 Mn2 84.4(5) . 2_656
Mn1 O3 Mn2 96.15(18) . 2_656
C14 O4 Mn2 97.6(4) . 2_656
C21 O5 Mn1 165.1(4) . .
C21 O5 Mn2 92.7(4) . .
Mn1 O5 Mn2 96.64(15) . .
C21 O6 Mn2 164.4(5) . 2_756
C21 O6 Mn2 89.9(4) . .
Mn2 O6 Mn2 105.48(18) 2_756 .
C2 C1 C6 120.9(7) . .
C2 C1 C7 119.0(6) . .
C6 C1 C7 120.1(7) . .
C1 C2 C3 120.3(7) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C5 C4 C3 116.9(7) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
C1 C6 C5 118.7(8) . .
C1 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
O2 C7 O1 126.3(7) . .
O2 C7 C1 116.7(6) . .
O1 C7 C1 117.0(6) . .
C9 C8 C13 121.5(7) . .
C9 C8 C14 118.9(7) . .
C13 C8 C14 119.6(6) . .
C10 C9 C8 118.3(7) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
C9 C10 C11 121.7(7) . .
C9 C10 I4 119.4(5) . .
C11 C10 I4 118.9(5) . .
C12 C11 C10 119.0(7) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 120.8(7) . .
C13 C12 I3 119.8(5) . .
C11 C12 I3 119.3(5) . .
C12 C13 C8 118.6(7) . .
C12 C13 H13 120.7 . .
C8 C13 H13 120.7 . .
O3 C14 O4 123.0(7) . .
O3 C14 C8 118.2(7) . .
O4 C14 C8 118.8(6) . .
C20 C15 C16 121.1(6) . .
C20 C15 C21 120.7(6) . .
C16 C15 C21 118.2(6) . .
C17 C16 C15 118.2(6) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C18 C17 C16 122.2(6) . .
C18 C17 I5 117.8(5) . .
C16 C17 I5 119.9(5) . .
C17 C18 C19 117.6(6) . .
C17 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
C20 C19 C18 122.4(6) . .
C20 C19 I6 120.6(5) . .
C18 C19 I6 116.9(5) . .
C19 C20 C15 118.6(6) . .
C19 C20 H20 120.7 . .
C15 C20 H20 120.7 . .
O5 C21 O6 119.8(6) . .
O5 C21 C15 120.4(6) . .
O6 C21 C15 119.8(6) . .
N1 C22 N2 115.1(9) . .
N1 C22 H22 122.5 . .
N2 C22 H22 122.5 . .
N2 C23 C24 105(2) . .
N2 C23 H23 127.6 . .
C24 C23 H23 127.6 . .
N1 C24 C23 108.2(19) . .
N1 C24 H24 125.9 . .
C23 C24 H24 125.9 . .
C24' C23' N2 104.8(16) . .
C24' C23' H23' 127.6 . .
N2 C23' H23' 127.6 . .
C23' C24' N1 107.2(16) . .
C23' C24' H24' 126.4 . .
N1 C24' H24' 126.4 . .
N2 C25 C26 110.7(10) . .
N2 C25 C26' 112.7(16) . .
N2 C25 H25A 109.5 . .
C26 C25 H25A 109.5 . .
C26' C25 H25A 134.2 . .
N2 C25 H25B 109.5 . .
C26 C25 H25B 109.5 . .
C26' C25 H25B 73.8 . .
H25A C25 H25B 108.1 . .
C25 C26 C26 110.5(15) . 2_746
C25 C26 H26A 109.6 . .
C26 C26 H26A 109.6 2_746 .
C25 C26 H26B 109.6 . .
C26 C26 H26B 109.6 2_746 .
H26A C26 H26B 108.1 . .
C26' C26' C25 114(3) 2_746 .
C26' C26' H26C 108.7 2_746 .
C25 C26' H26C 108.7 . .
C26' C26' H26D 108.7 2_746 .
C25 C26' H26D 108.7 . .
H26C C26' H26D 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 C2 1.381(10) .
C3 C4 1.412(11) .
C3 I2 2.092(8) .
C5 C4 1.382(12) .
C5 C6 1.393(10) .
C5 I1 2.100(7) .
Mn1 O1 2.116(5) .
Mn1 O1 2.116(5) 2_656
Mn1 O3 2.140(5) 2_656
Mn1 O3 2.140(5) .
Mn1 O5 2.268(4) 2_656
Mn1 O5 2.268(4) .
Mn2 O2 2.097(5) .
Mn2 O6 2.155(5) 2_756
Mn2 N1 2.197(7) .
Mn2 O4 2.230(5) 2_656
Mn2 O5 2.383(4) .
Mn2 O6 2.435(5) .
Mn2 O3 2.517(5) 2_656
N1 C22 1.281(11) .
N1 C24 1.41(2) .
N1 C24' 1.48(2) .
N2 C22 1.306(12) .
N2 C23 1.36(2) .
N2 C25 1.494(11) .
N2 C23' 1.46(2) .
O1 C7 1.243(8) .
O2 C7 1.249(8) .
O3 C14 1.252(9) .
O3 Mn2 2.517(5) 2_656
O4 C14 1.252(9) .
O4 Mn2 2.230(5) 2_656
O5 C21 1.254(8) .
O6 C21 1.270(8) .
O6 Mn2 2.155(5) 2_756
C1 C2 1.379(10) .
C1 C6 1.361(10) .
C1 C7 1.518(10) .
C2 H2 0.9300 .
C4 H4 0.9300 .
C6 H6 0.9300 .
C8 C9 1.367(10) .
C8 C13 1.406(10) .
C8 C14 1.522(10) .
C9 C10 1.385(10) .
C9 H9 0.9300 .
C10 C11 1.380(10) .
C10 I4 2.106(7) .
C11 C12 1.383(10) .
C11 H11 0.9300 .
C12 C13 1.376(10) .
C12 I3 2.094(7) .
C13 H13 0.9300 .
C15 C20 1.382(9) .
C15 C16 1.396(9) .
C15 C21 1.500(9) .
C16 C17 1.383(9) .
C16 H16 0.9300 .
C17 C18 1.379(9) .
C17 I5 2.104(7) .
C18 C19 1.388(10) .
C18 H18 0.9300 .
C19 C20 1.370(9) .
C19 I6 2.108(6) .
C20 H20 0.9300 .
C22 H22 0.9300 .
C23 C24 1.39(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C23' C24' 1.37(3) .
C23' H23' 0.9300 .
C24' H24' 0.9300 .
C25 C26 1.526(9) .
C25 C26' 1.532(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C26 1.57(4) 2_746
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26' C26' 1.46(7) 2_746
C26' H26C 0.9700 .
C26' H26D 0.9700 .
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_4
O6 Mn2 N1 C22 25.9(10) 2_756 .
O4 Mn2 N1 C22 130.4(10) 2_656 .
O5 Mn2 N1 C22 -102.0(10) . .
O6 Mn2 N1 C22 -48.1(10) . .
O3 Mn2 N1 C22 -174.7(10) 2_656 .
O6 Mn2 N1 C24 171.9(12) 2_756 .
O4 Mn2 N1 C24 -83.6(12) 2_656 .
O5 Mn2 N1 C24 44.0(12) . .
O6 Mn2 N1 C24 97.9(12) . .
O3 Mn2 N1 C24 -28.8(12) 2_656 .
O6 Mn2 N1 C24' -120.9(10) 2_756 .
O4 Mn2 N1 C24' -16.5(10) 2_656 .
O5 Mn2 N1 C24' 111.1(10) . .
O6 Mn2 N1 C24' 165.0(10) . .
O3 Mn2 N1 C24' 38.4(10) 2_656 .
O3 Mn1 O1 C7 -36.9(6) 2_656 .
O3 Mn1 O1 C7 143.1(6) . .
O5 Mn1 O1 C7 -134.6(6) 2_656 .
O5 Mn1 O1 C7 45.4(6) . .
O6 Mn2 O2 C7 178.1(7) 2_756 .
O4 Mn2 O2 C7 73.6(7) 2_656 .
O5 Mn2 O2 C7 -53.9(7) . .
O6 Mn2 O2 C7 -107.6(7) . .
O3 Mn2 O2 C7 18.7(7) 2_656 .
O1 Mn1 O3 C14 -157.9(14) . .
O1 Mn1 O3 C14 22.1(14) 2_656 .
O5 Mn1 O3 C14 116.4(14) 2_656 .
O5 Mn1 O3 C14 -63.6(14) . .
O1 Mn1 O3 Mn2 112.05(18) . 2_656
O1 Mn1 O3 Mn2 -67.95(18) 2_656 2_656
O5 Mn1 O3 Mn2 26.31(17) 2_656 2_656
O5 Mn1 O3 Mn2 -153.69(17) . 2_656
O1 Mn1 O5 C21 67.5(18) . .
O1 Mn1 O5 C21 -112.5(18) 2_656 .
O3 Mn1 O5 C21 156.3(18) 2_656 .
O3 Mn1 O5 C21 -23.7(18) . .
O1 Mn1 O5 Mn2 -60.82(17) . .
O1 Mn1 O5 Mn2 119.18(17) 2_656 .
O3 Mn1 O5 Mn2 28.0(2) 2_656 .
O3 Mn1 O5 Mn2 -152.0(2) . .
O2 Mn2 O5 C21 -106.5(4) . .
O6 Mn2 O5 C21 -20.5(5) 2_756 .
N1 Mn2 O5 C21 79.3(4) . .
O4 Mn2 O5 C21 166.0(4) 2_656 .
O6 Mn2 O5 C21 -11.0(4) . .
O3 Mn2 O5 C21 167.2(4) 2_656 .
O2 Mn2 O5 Mn1 61.81(19) . .
O6 Mn2 O5 Mn1 147.82(19) 2_756 .
N1 Mn2 O5 Mn1 -112.4(2) . .
O4 Mn2 O5 Mn1 -25.7(3) 2_656 .
O6 Mn2 O5 Mn1 157.3(3) . .
O3 Mn2 O5 Mn1 -24.44(17) 2_656 .
O2 Mn2 O6 C21 97.0(4) . .
O6 Mn2 O6 C21 -176.9(5) 2_756 .
N1 Mn2 O6 C21 -76.7(4) . .
O5 Mn2 O6 C21 10.9(4) . .
O3 Mn2 O6 C21 8.8(5) 2_656 .
O2 Mn2 O6 Mn2 -86.1(2) . 2_756
O6 Mn2 O6 Mn2 0.0 2_756 2_756
N1 Mn2 O6 Mn2 100.2(3) . 2_756
O5 Mn2 O6 Mn2 -172.2(3) . 2_756
O3 Mn2 O6 Mn2 -174.32(18) 2_656 2_756
C6 C1 C2 C3 1.2(11) . .
C7 C1 C2 C3 178.5(7) . .
C4 C3 C2 C1 -1.8(11) . .
I2 C3 C2 C1 176.4(5) . .
C6 C5 C4 C3 -0.5(12) . .
I1 C5 C4 C3 -179.6(5) . .
C2 C3 C4 C5 1.4(11) . .
I2 C3 C4 C5 -176.8(6) . .
C2 C1 C6 C5 -0.2(11) . .
C7 C1 C6 C5 -177.6(7) . .
C4 C5 C6 C1 -0.1(12) . .
I1 C5 C6 C1 179.0(5) . .
Mn2 O2 C7 O1 29.7(12) . .
Mn2 O2 C7 C1 -151.3(5) . .
Mn1 O1 C7 O2 -22.1(11) . .
Mn1 O1 C7 C1 158.9(4) . .
C2 C1 C7 O2 4.6(10) . .
C6 C1 C7 O2 -178.0(7) . .
C2 C1 C7 O1 -176.4(7) . .
C6 C1 C7 O1 1.0(10) . .
C13 C8 C9 C10 -1.9(11) . .
C14 C8 C9 C10 179.9(7) . .
C8 C9 C10 C11 -0.2(11) . .
C8 C9 C10 I4 179.5(5) . .
C9 C10 C11 C12 2.3(11) . .
I4 C10 C11 C12 -177.4(5) . .
C10 C11 C12 C13 -2.3(11) . .
C10 C11 C12 I3 -179.8(5) . .
C11 C12 C13 C8 0.2(11) . .
I3 C12 C13 C8 177.7(5) . .
C9 C8 C13 C12 1.9(11) . .
C14 C8 C13 C12 -179.9(7) . .
Mn1 O3 C14 O4 -88.6(15) . .
Mn2 O3 C14 O4 3.8(8) 2_656 .
Mn1 O3 C14 C8 88.8(15) . .
Mn2 O3 C14 C8 -178.8(7) 2_656 .
Mn2 O4 C14 O3 -4.4(10) 2_656 .
Mn2 O4 C14 C8 178.3(6) 2_656 .
C9 C8 C14 O3 -175.5(7) . .
C13 C8 C14 O3 6.3(11) . .
C9 C8 C14 O4 2.0(12) . .
C13 C8 C14 O4 -176.2(7) . .
C20 C15 C16 C17 0.1(10) . .
C21 C15 C16 C17 -179.1(6) . .
C15 C16 C17 C18 0.5(11) . .
C15 C16 C17 I5 176.3(5) . .
C16 C17 C18 C19 0.0(11) . .
I5 C17 C18 C19 -175.9(5) . .
C17 C18 C19 C20 -1.2(11) . .
C17 C18 C19 I6 178.0(5) . .
C18 C19 C20 C15 1.8(11) . .
I6 C19 C20 C15 -177.3(5) . .
C16 C15 C20 C19 -1.2(10) . .
C21 C15 C20 C19 177.9(6) . .
Mn1 O5 C21 O6 -108.8(16) . .
Mn2 O5 C21 O6 20.0(7) . .
Mn1 O5 C21 C15 73(2) . .
Mn2 O5 C21 C15 -158.0(6) . .
Mn2 O6 C21 O5 171.6(14) 2_756 .
Mn2 O6 C21 O5 -19.5(6) . .
Mn2 O6 C21 C15 -10(2) 2_756 .
Mn2 O6 C21 C15 158.5(6) . .
C20 C15 C21 O5 -179.3(6) . .
C16 C15 C21 O5 -0.1(10) . .
C20 C15 C21 O6 2.7(10) . .
C16 C15 C21 O6 -178.1(6) . .
C24 N1 C22 N2 30.9(14) . .
C24' N1 C22 N2 -26.9(14) . .
Mn2 N1 C22 N2 -177.7(8) . .
C23 N2 C22 N1 -27.8(15) . .
C25 N2 C22 N1 178.8(10) . .
C23' N2 C22 N1 30.6(14) . .
C22 N2 C23 C24 10.3(19) . .
C25 N2 C23 C24 166.3(13) . .
C23' N2 C23 C24 -85.8(19) . .
C22 N1 C24 C23 -21.7(18) . .
C24' N1 C24 C23 76.9(18) . .
Mn2 N1 C24 C23 -176.9(12) . .
N2 C23 C24 N1 7(2) . .
C22 N2 C23' C24' -19.8(17) . .
C23 N2 C23' C24' 78.8(19) . .
C25 N2 C23' C24' -171.5(13) . .
N2 C23' C24' N1 5(2) . .
C22 N1 C24' C23' 11.2(18) . .
C24 N1 C24' C23' -81.9(19) . .
Mn2 N1 C24' C23' 166.8(12) . .
C22 N2 C25 C26 -93.4(15) . .
C23 N2 C25 C26 117.1(16) . .
C23' N2 C25 C26 50.0(17) . .
C22 N2 C25 C26' -53(2) . .
C23 N2 C25 C26' 158(2) . .
C23' N2 C25 C26' 91(2) . .
N2 C25 C26 C26 74.5(18) . 2_746
C26' C25 C26 C26 -26(2) . 2_746
N2 C25 C26' C26' -66(4) . 2_746
C26 C25 C26' C26' 29(3) . 2_746
