#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:33:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225572.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_7225572
loop_
_publ_author_name
'Gao, Heng Ya'
'Zhang, Le'
'Yan, Chang Sheng'
'Meng, Li Na'
'Li, Jian Qiang'
'Meng, Pan Pan'
'Gong, Le Le'
'Luo, Feng'
_publ_section_title
;
 In situ identification and absolute separation of small molecules by
 single crystal X-ray diffraction in metal--organic frameworks
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5429
_journal_paper_doi               10.1039/C6CE01085G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H58 Mn3 N10 O18'
_chemical_formula_weight         1323.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.219(6)
_cell_angle_beta                 92.044(7)
_cell_angle_gamma                109.964(6)
_cell_formula_units_Z            1
_cell_length_a                   11.248(2)
_cell_length_b                   12.241(2)
_cell_length_c                   12.431(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.17
_cell_volume                     1561.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21636
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       Block
_exptl_crystal_F_000             683
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0785P)²+2.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4742
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01085g2.cif
_cod_data_source_block           CH3OH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225572--7225575.cif.
;
_cod_database_code               7225572
_shelx_shelxl_version_number     2014/7
_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   0.877
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2597(3) 0.4597(3) 0.6951(3) 0.0353(8) Uani 1 1 d . . .
H1 H 0.1781 0.4626 0.6939 0.042 Uiso 1 1 calc R U .
C2 C 0.4281(4) 0.4184(4) 0.5997(3) 0.0464(9) Uani 1 1 d . . .
H2 H 0.4584 0.3924 0.5342 0.056 Uiso 1 1 calc R U .
C3 C 0.1136(3) 0.5880(3) 1.1745(3) 0.0377(8) Uani 1 1 d . . .
C4 C -0.4950(4) 0.0920(4) 0.1327(3) 0.0456(9) Uani 1 1 d . . .
C5 C 0.1675(4) 0.5571(3) 1.0800(3) 0.0385(8) Uani 1 1 d . . .
H5 H 0.2035 0.4983 1.0739 0.046 Uiso 1 1 calc R U .
C6 C 0.3383(4) 0.4952(4) 0.7943(3) 0.0419(9) Uani 1 1 d . . .
C7 C 0.3048(3) 0.4198(3) 0.5977(3) 0.0361(8) Uani 1 1 d . . .
C8 C -0.4225(4) 0.2489(4) 0.3380(3) 0.0486(10) Uani 1 1 d . . .
H8 H -0.3982 0.3025 0.4070 0.058 Uiso 1 1 calc R U .
C9 C -0.3670(3) 0.1449(3) 0.1734(3) 0.0390(8) Uani 1 1 d . . .
H9 H -0.3061 0.1276 0.1313 0.047 Uiso 1 1 calc R U .
C10 C 0.0623(4) 0.6774(4) 1.1831(3) 0.0489(10) Uani 1 1 d . . .
H10 H 0.0274 0.7002 1.2470 0.059 Uiso 1 1 calc R U .
C11 C -0.1916(3) 0.2804(3) 0.3208(3) 0.0357(8) Uani 1 1 d . . .
C12 C -0.5863(4) 0.1170(4) 0.1955(4) 0.0586(12) Uani 1 1 d . . .
H12 H -0.6722 0.0803 0.1685 0.070 Uiso 1 1 calc R U .
C13 C 0.1046(3) 0.5199(3) 1.2639(3) 0.0354(8) Uani 1 1 d . . .
C14 C 0.4593(4) 0.4905(5) 0.7969(3) 0.0556(11) Uani 1 1 d . . .
H14 H 0.5093 0.5107 0.8643 0.067 Uiso 1 1 calc R U .
C15 C 0.2193(3) 0.3723(3) 0.4907(3) 0.0339(7) Uani 1 1 d . . .
C16 C -0.5497(4) 0.1954(5) 0.2971(4) 0.0623(13) Uani 1 1 d . . .
H16 H -0.6108 0.2129 0.3388 0.075 Uiso 1 1 calc R U .
C17 C -0.3300(3) 0.2232(3) 0.2767(3) 0.0364(8) Uani 1 1 d . . .
C18 C 0.1680(4) 0.6136(4) 0.9944(3) 0.0414(8) Uani 1 1 d . . .
C19 C 0.0630(5) 0.7329(4) 1.0966(4) 0.0596(12) Uani 1 1 d . . .
H19 H 0.0291 0.7932 1.1029 0.072 Uiso 1 1 calc R U .
C20 C 0.5057(4) 0.4559(5) 0.6995(4) 0.0599(12) Uani 1 1 d . . .
H20 H 0.5891 0.4577 0.7008 0.072 Uiso 1 1 calc R U .
C21 C 0.2039(5) 0.2332(4) 0.0901(4) 0.0611(12) Uani 1 1 d . . .
H21 H 0.2511 0.3141 0.1177 0.073 Uiso 1 1 calc R U .
C22 C 0.1630(6) 0.0557(5) -0.0535(4) 0.0781(16) Uani 1 1 d . . .
H22A H 0.1252 0.0163 0.0025 0.117 Uiso 1 1 calc R U .
H22B H 0.2217 0.0205 -0.0858 0.117 Uiso 1 1 calc R U .
H22C H 0.0976 0.0468 -0.1099 0.117 Uiso 1 1 calc R U .
C23 C 0.3331(9) 0.2448(7) -0.0605(6) 0.137(4) Uani 1 1 d . . .
H23A H 0.3718 0.3261 -0.0184 0.206 Uiso 1 1 calc R U .
H23B H 0.3001 0.2437 -0.1332 0.206 Uiso 1 1 calc R U .
H23C H 0.3957 0.2073 -0.0667 0.206 Uiso 1 1 calc R U .
C24 C -0.0801(10) 0.0680(8) 0.3846(9) 0.134(3) Uani 1 1 d . . .
H24 H -0.1161 0.1236 0.4156 0.160 Uiso 1 1 calc R U .
C25 C -0.2500(12) -0.0935(14) 0.4406(15) 0.249(9) Uani 1 1 d . . .
H25A H -0.2583 -0.0286 0.4948 0.373 Uiso 1 1 calc R U .
H25B H -0.2470 -0.1553 0.4758 0.373 Uiso 1 1 calc R U .
H25C H -0.3216 -0.1251 0.3843 0.373 Uiso 1 1 calc R U .
C26 C -0.0736(11) -0.1351(8) 0.3499(9) 0.156(4) Uani 1 1 d . . .
H26A H -0.0631 -0.1764 0.4050 0.233 Uiso 1 1 calc R U .
H26B H 0.0084 -0.0905 0.3320 0.233 Uiso 1 1 calc R U .
H26C H -0.1232 -0.1921 0.2845 0.233 Uiso 1 1 calc R U .
C27 C 0.1135(4) 0.6994(4) 1.0015(3) 0.0535(11) Uani 1 1 d . . .
H27 H 0.1109 0.7345 0.9425 0.064 Uiso 1 1 calc R U .
C28 C 0.616(2) 0.149(3) 0.644(2) 0.407(18) Uani 1 1 d D U .
H28A H 0.6365 0.1129 0.7004 0.610 Uiso 1 1 d R U .
H28B H 0.5399 0.0940 0.5980 0.610 Uiso 1 1 d R U .
H28C H 0.6020 0.2208 0.6790 0.610 Uiso 1 1 d R U .
Mn1 Mn 0.0000 0.5000 0.5000 0.02668(19) Uani 1 2 d S . P
Mn2 Mn 0.07727(5) 0.27431(5) 0.29948(4) 0.03433(18) Uani 1 1 d . . .
N1 N 0.2985(3) 0.5351(3) 0.8991(2) 0.0460(8) Uani 1 1 d . . .
N2 N -0.5415(3) 0.0114(3) 0.0264(3) 0.0534(9) Uani 1 1 d . . .
N3 N 0.2149(3) 0.5801(3) 0.8916(2) 0.0447(8) Uani 1 1 d . . .
N4 N 0.2294(4) 0.1799(4) -0.0047(3) 0.0643(10) Uani 1 1 d . . .
N5 N -0.1396(8) -0.0525(7) 0.3932(7) 0.137(3) Uani 1 1 d . U .
O1 O 0.2572(3) 0.3232(3) 0.4069(2) 0.0478(7) Uani 1 1 d . . .
O2 O 0.1091(2) 0.3777(2) 0.48601(18) 0.0359(5) Uani 1 1 d . . .
O3 O 0.0115(4) 0.1008(3) 0.3407(3) 0.0756(10) Uani 1 1 d . . .
O4 O 0.1225(3) 0.1843(3) 0.1449(2) 0.0568(8) Uani 1 1 d . . .
O5 O 0.1428(3) 0.4342(2) 1.2452(2) 0.0428(6) Uani 1 1 d . . .
O6 O 0.0589(3) 0.5546(2) 1.3492(2) 0.0450(6) Uani 1 1 d . . .
O7 O -0.1151(2) 0.2469(3) 0.2638(2) 0.0459(6) Uani 1 1 d . . .
O8 O -0.1631(2) 0.3545(2) 0.4117(2) 0.0463(6) Uani 1 1 d . . .
O9 O 0.7290(17) 0.1780(9) 0.5705(9) 0.314(9) Uani 1 1 d D . .
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'
O O 0.0106 0.0060 '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'
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
C7 C1 C6 118.8(3) . .
C7 C1 H1 120.6 . .
C6 C1 H1 120.6 . .
C20 C2 C7 119.9(4) . .
C20 C2 H2 120.0 . .
C7 C2 H2 120.0 . .
C5 C3 C10 119.2(3) . .
C5 C3 C13 119.8(3) . .
C10 C3 C13 120.9(3) . .
C9 C4 C12 120.2(3) . .
C9 C4 N2 123.6(3) . .
C12 C4 N2 116.2(3) . .
C3 C5 C18 120.1(4) . .
C3 C5 H5 120.0 . .
C18 C5 H5 120.0 . .
C14 C6 C1 121.0(3) . .
C14 C6 N1 116.4(3) . .
C1 C6 N1 122.6(3) . .
C1 C7 C2 120.3(3) . .
C1 C7 C15 120.2(3) . .
C2 C7 C15 119.5(3) . .
C16 C8 C17 120.5(4) . .
C16 C8 H8 119.7 . .
C17 C8 H8 119.7 . .
C17 C9 C4 119.9(3) . .
C17 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C19 C10 C3 120.1(4) . .
C19 C10 H10 120.0 . .
C3 C10 H10 120.0 . .
O8 C11 O7 125.8(3) . .
O8 C11 C17 117.2(3) . .
O7 C11 C17 116.9(3) . .
C16 C12 C4 119.9(4) . .
C16 C12 H12 120.0 . .
C4 C12 H12 120.0 . .
O5 C13 O6 126.3(3) . .
O5 C13 C3 116.8(3) . .
O6 C13 C3 116.9(3) . .
C20 C14 C6 120.0(4) . .
C20 C14 H14 120.0 . .
C6 C14 H14 120.0 . .
O1 C15 O2 120.7(3) . .
O1 C15 C7 118.7(3) . .
O2 C15 C7 120.5(3) . .
O1 C15 Mn2 57.29(18) . .
O2 C15 Mn2 63.45(17) . .
C7 C15 Mn2 175.1(3) . .
C12 C16 C8 120.2(4) . .
C12 C16 H16 119.9 . .
C8 C16 H16 119.9 . .
C9 C17 C8 119.2(3) . .
C9 C17 C11 119.9(3) . .
C8 C17 C11 120.9(3) . .
C27 C18 C5 120.6(3) . .
C27 C18 N3 116.6(3) . .
C5 C18 N3 122.6(4) . .
C27 C19 C10 120.4(4) . .
C27 C19 H19 119.8 . .
C10 C19 H19 119.8 . .
C14 C20 C2 119.9(4) . .
C14 C20 H20 120.0 . .
C2 C20 H20 120.0 . .
O4 C21 N4 124.9(5) . .
O4 C21 H21 117.5 . .
N4 C21 H21 117.5 . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O3 C24 N5 123.8(9) . .
O3 C24 H24 118.1 . .
N5 C24 H24 118.1 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C19 C27 C18 119.5(4) . .
C19 C27 H27 120.2 . .
C18 C27 H27 120.2 . .
O9 C28 H28A 109.2 . .
O9 C28 H28B 108.8 . .
H28A C28 H28B 109.5 . .
O9 C28 H28C 110.4 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O8 Mn1 O8 180.00(12) 2_566 .
O8 Mn1 O6 92.16(11) 2_566 2_567
O8 Mn1 O6 87.84(11) . 2_567
O8 Mn1 O6 87.84(11) 2_566 1_554
O8 Mn1 O6 92.16(10) . 1_554
O6 Mn1 O6 180.0 2_567 1_554
O8 Mn1 O2 90.45(10) 2_566 .
O8 Mn1 O2 89.55(10) . .
O6 Mn1 O2 86.59(9) 2_567 .
O6 Mn1 O2 93.41(9) 1_554 .
O8 Mn1 O2 89.55(10) 2_566 2_566
O8 Mn1 O2 90.45(10) . 2_566
O6 Mn1 O2 93.41(9) 2_567 2_566
O6 Mn1 O2 86.59(9) 1_554 2_566
O2 Mn1 O2 180.0 . 2_566
O7 Mn2 O5 94.26(11) . 1_554
O7 Mn2 O4 102.91(11) . .
O5 Mn2 O4 88.06(11) 1_554 .
O7 Mn2 O3 86.25(14) . .
O5 Mn2 O3 174.83(13) 1_554 .
O4 Mn2 O3 86.81(14) . .
O7 Mn2 O1 155.92(10) . .
O5 Mn2 O1 92.40(11) 1_554 .
O4 Mn2 O1 100.42(11) . .
O3 Mn2 O1 89.18(14) . .
O7 Mn2 O2 99.23(9) . .
O5 Mn2 O2 92.47(10) 1_554 .
O4 Mn2 O2 157.76(10) . .
O3 Mn2 O2 92.53(13) . .
O1 Mn2 O2 57.34(9) . .
O7 Mn2 C15 127.84(10) . .
O5 Mn2 C15 92.97(11) 1_554 .
O4 Mn2 C15 128.93(11) . .
O3 Mn2 C15 90.77(13) . .
O1 Mn2 C15 28.51(10) . .
O2 Mn2 C15 28.83(9) . .
N3 N1 C6 113.3(3) . .
N2 N2 C4 114.7(4) 2_455 .
N1 N3 C18 114.2(3) . .
C21 N4 C22 121.7(4) . .
C21 N4 C23 120.6(5) . .
C22 N4 C23 117.6(5) . .
C25 N5 C24 124.4(10) . .
C25 N5 C26 119.7(9) . .
C24 N5 C26 115.9(8) . .
C15 O1 Mn2 94.2(2) . .
C15 O2 Mn1 144.8(2) . .
C15 O2 Mn2 87.73(19) . .
Mn1 O2 Mn2 107.00(9) . .
C24 O3 Mn2 122.5(5) . .
C21 O4 Mn2 124.7(3) . .
C13 O5 Mn2 128.7(2) . 1_556
C13 O6 Mn1 139.4(3) . 1_556
C11 O7 Mn2 131.7(2) . .
C11 O8 Mn1 137.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C7 1.387(5) .
C1 C6 1.387(5) .
C1 H1 0.9300 .
C2 C20 1.386(6) .
C2 C7 1.392(5) .
C2 H2 0.9300 .
C3 C5 1.382(5) .
C3 C10 1.389(6) .
C3 C13 1.511(5) .
C4 C9 1.386(5) .
C4 C12 1.388(6) .
C4 N2 1.428(5) .
C5 C18 1.386(5) .
C5 H5 0.9300 .
C6 C14 1.380(6) .
C6 N1 1.435(5) .
C7 C15 1.494(5) .
C8 C16 1.380(6) .
C8 C17 1.392(5) .
C8 H8 0.9300 .
C9 C17 1.382(5) .
C9 H9 0.9300 .
C10 C19 1.388(6) .
C10 H10 0.9300 .
C11 O8 1.242(4) .
C11 O7 1.254(4) .
C11 C17 1.500(5) .
C12 C16 1.366(6) .
C12 H12 0.9300 .
C13 O5 1.245(4) .
C13 O6 1.252(4) .
C14 C20 1.377(6) .
C14 H14 0.9300 .
C15 O1 1.253(4) .
C15 O2 1.264(4) .
C15 Mn2 2.619(3) .
C16 H16 0.9300 .
C18 C27 1.375(6) .
C18 N3 1.432(5) .
C19 C27 1.375(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O4 1.226(5) .
C21 N4 1.313(6) .
C21 H21 0.9300 .
C22 N4 1.428(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N4 1.460(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O3 1.170(10) .
C24 N5 1.425(10) .
C24 H24 0.9300 .
C25 N5 1.375(11) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N5 1.474(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27 0.9300 .
C28 O9 1.582(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Mn1 O8 2.131(2) 2_566
Mn1 O8 2.131(2) .
Mn1 O6 2.172(2) 2_567
Mn1 O6 2.172(2) 1_554
Mn1 O2 2.222(2) .
Mn1 O2 2.222(2) 2_566
Mn2 O7 2.089(3) .
Mn2 O5 2.107(3) 1_554
Mn2 O4 2.173(3) .
Mn2 O3 2.176(4) .
Mn2 O1 2.209(3) .
Mn2 O2 2.344(2) .
N1 N3 1.251(5) .
N2 N2 1.234(6) 2_455
O5 Mn2 2.107(3) 1_556
O6 Mn1 2.172(2) 1_556
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_4
C10 C3 C5 C18 -1.2(6) .
C13 C3 C5 C18 175.5(3) .
C7 C1 C6 C14 -0.3(6) .
C7 C1 C6 N1 -178.6(3) .
C6 C1 C7 C2 -1.6(6) .
C6 C1 C7 C15 175.4(3) .
C20 C2 C7 C1 0.7(6) .
C20 C2 C7 C15 -176.3(4) .
C12 C4 C9 C17 -0.4(7) .
N2 C4 C9 C17 179.1(4) .
C5 C3 C10 C19 1.4(6) .
C13 C3 C10 C19 -175.2(4) .
C9 C4 C12 C16 1.1(8) .
N2 C4 C12 C16 -178.4(5) .
C5 C3 C13 O5 -2.8(5) .
C10 C3 C13 O5 173.8(4) .
C5 C3 C13 O6 177.6(3) .
C10 C3 C13 O6 -5.8(5) .
C1 C6 C14 C20 3.3(7) .
N1 C6 C14 C20 -178.4(4) .
C1 C7 C15 O1 -171.2(3) .
C2 C7 C15 O1 5.9(5) .
C1 C7 C15 O2 6.3(5) .
C2 C7 C15 O2 -176.7(3) .
C4 C12 C16 C8 -0.8(8) .
C17 C8 C16 C12 -0.3(8) .
C4 C9 C17 C8 -0.7(6) .
C4 C9 C17 C11 -180.0(4) .
C16 C8 C17 C9 1.1(6) .
C16 C8 C17 C11 -179.7(4) .
O8 C11 C17 C9 176.6(3) .
O7 C11 C17 C9 -5.1(5) .
O8 C11 C17 C8 -2.7(5) .
O7 C11 C17 C8 175.6(4) .
C3 C5 C18 C27 -0.9(6) .
C3 C5 C18 N3 -175.8(3) .
C3 C10 C19 C27 0.4(7) .
C6 C14 C20 C2 -4.2(8) .
C7 C2 C20 C14 2.2(7) .
C10 C19 C27 C18 -2.5(7) .
C5 C18 C27 C19 2.8(7) .
N3 C18 C27 C19 177.9(4) .
C14 C6 N1 N3 154.6(4) .
C1 C6 N1 N3 -27.1(5) .
C9 C4 N2 N2 2.3(8) 2_455
C12 C4 N2 N2 -178.2(5) 2_455
C6 N1 N3 C18 176.2(3) .
C27 C18 N3 N1 157.3(4) .
C5 C18 N3 N1 -27.6(5) .
O4 C21 N4 C22 -0.6(8) .
O4 C21 N4 C23 -176.7(7) .
O3 C24 N5 C25 -177.3(13) .
O3 C24 N5 C26 4.2(14) .
O2 C15 O1 Mn2 -0.7(4) .
C7 C15 O1 Mn2 176.7(3) .
O1 C15 O2 Mn1 -116.1(4) .
C7 C15 O2 Mn1 66.5(5) .
Mn2 C15 O2 Mn1 -116.8(3) .
O1 C15 O2 Mn2 0.7(3) .
C7 C15 O2 Mn2 -176.7(3) .
N5 C24 O3 Mn2 167.2(6) .
N4 C21 O4 Mn2 -178.2(4) .
O6 C13 O5 Mn2 30.9(5) 1_556
C3 C13 O5 Mn2 -148.6(3) 1_556
O5 C13 O6 Mn1 -6.7(6) 1_556
C3 C13 O6 Mn1 172.8(3) 1_556
O8 C11 O7 Mn2 10.4(6) .
C17 C11 O7 Mn2 -167.7(2) .
O7 C11 O8 Mn1 23.9(6) .
C17 C11 O8 Mn1 -158.0(3) .
