#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:33:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225573.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_7225573
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            'C58 H64 Mn3 N10 O18'
_chemical_formula_weight         1354.01
_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   geom
_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                102.507(8)
_cell_angle_beta                 91.252(8)
_cell_angle_gamma                110.743(8)
_cell_formula_units_Z            1
_cell_length_a                   11.2155(19)
_cell_length_b                   12.436(2)
_cell_length_c                   12.440(2)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.56
_cell_volume                     1574.8(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21589
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       Block
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0374
_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)+(0.0590P)²+1.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4875
_reflns_number_total             5538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01085g2.cif
_cod_data_source_block           C2H5OH
_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               7225573
_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   0.878
_shelx_estimated_absorpt_t_max   0.889
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 0.7829(2) 0.12677(19) 1.01142(17) 0.0311(5) Uani 1 1 d . . .
C2 C 0.6979(2) 0.0801(2) 0.90504(17) 0.0316(5) Uani 1 1 d . . .
C3 C 0.8950(2) -0.0198(2) 0.23696(17) 0.0330(5) Uani 1 1 d . . .
C4 C 1.1938(2) 0.2187(2) 0.17882(18) 0.0330(5) Uani 1 1 d . . .
C5 C 0.7419(2) 0.0400(2) 0.80702(18) 0.0328(5) Uani 1 1 d . . .
H5 H 0.8237 0.0372 0.8074 0.039 Uiso 1 1 calc R U .
C6 C 0.8326(2) -0.0564(2) 0.42121(18) 0.0367(5) Uani 1 1 d . . .
H6 H 0.7969 0.0015 0.4281 0.044 Uiso 1 1 calc R U .
C7 C 1.3683(2) 0.3542(2) 0.32678(18) 0.0357(5) Uani 1 1 d . . .
H7 H 1.3065 0.3726 0.3673 0.043 Uiso 1 1 calc R U .
C8 C 1.3325(2) 0.2750(2) 0.22419(18) 0.0323(5) Uani 1 1 d . . .
C9 C 0.5743(2) 0.0808(2) 0.9038(2) 0.0412(6) Uani 1 1 d . . .
H9 H 0.5439 0.1063 0.9697 0.049 Uiso 1 1 calc R U .
C10 C 0.6636(2) 0.0042(2) 0.70852(18) 0.0381(5) Uani 1 1 d . . .
C11 C 0.8863(2) -0.0867(2) 0.32600(18) 0.0351(5) Uani 1 1 d . . .
C12 C 0.7959(3) 0.2642(3) 0.4125(2) 0.0551(7) Uani 1 1 d . . .
H12 H 0.7487 0.1838 0.3849 0.066 Uiso 1 1 calc R U .
C13 C 1.4249(2) 0.2478(2) 0.1647(2) 0.0412(6) Uani 1 1 d . . .
H13 H 1.4009 0.1938 0.0961 0.049 Uiso 1 1 calc R U .
C14 C 0.9372(3) -0.1750(2) 0.3164(2) 0.0463(6) Uani 1 1 d . . .
H14 H 0.9722 -0.1971 0.2521 0.056 Uiso 1 1 calc R U .
C15 C 1.4961(2) 0.4061(2) 0.3690(2) 0.0413(6) Uani 1 1 d . . .
C16 C 0.5426(2) 0.0087(3) 0.7073(2) 0.0492(7) Uani 1 1 d . . .
H16 H 0.4921 -0.0120 0.6403 0.059 Uiso 1 1 calc R U .
C17 C 1.5525(3) 0.3002(3) 0.2064(2) 0.0513(7) Uani 1 1 d . . .
H17 H 1.6144 0.2819 0.1660 0.062 Uiso 1 1 calc R U .
C18 C 1.5877(2) 0.3795(3) 0.3080(2) 0.0504(7) Uani 1 1 d . . .
H18 H 1.6738 0.4155 0.3359 0.061 Uiso 1 1 calc R U .
C19 C 0.4962(2) 0.0438(3) 0.8049(2) 0.0517(7) Uani 1 1 d . . .
H19 H 0.4128 0.0425 0.8044 0.062 Uiso 1 1 calc R U .
C20 C 1.0715(5) 0.6327(4) 0.1499(4) 0.1016(15) Uani 1 1 d . . .
H20A H 0.9965 0.5927 0.1822 0.152 Uiso 1 1 calc R U .
H20B H 1.0472 0.6624 0.0912 0.152 Uiso 1 1 calc R U .
H20C H 1.1300 0.6975 0.2054 0.152 Uiso 1 1 calc R U .
C21 C 0.8358(4) 0.4417(3) 0.5549(3) 0.0750(10) Uani 1 1 d . . .
H21A H 0.9031 0.4517 0.6095 0.112 Uiso 1 1 calc R U .
H21B H 0.7774 0.4757 0.5893 0.112 Uiso 1 1 calc R U .
H21C H 0.8721 0.4807 0.4981 0.112 Uiso 1 1 calc R U .
C22 C 0.6629(5) 0.2536(5) 0.5624(4) 0.1190(19) Uani 1 1 d . . .
H22A H 0.5932 0.2805 0.5557 0.179 Uiso 1 1 calc R U .
H22B H 0.6915 0.2681 0.6393 0.179 Uiso 1 1 calc R U .
H22C H 0.6344 0.1703 0.5291 0.179 Uiso 1 1 calc R U .
C23 C 1.0831(4) 0.4375(3) 0.1166(3) 0.0746(10) Uani 1 1 d . . .
H23 H 1.1238 0.3865 0.0857 0.090 Uiso 1 1 calc R U .
C24 C 1.2401(5) 0.5920(5) 0.0490(6) 0.145(3) Uani 1 1 d . . .
H24A H 1.3150 0.6347 0.1012 0.217 Uiso 1 1 calc R U .
H24B H 1.2272 0.6436 0.0064 0.217 Uiso 1 1 calc R U .
H24C H 1.2513 0.5258 0.0003 0.217 Uiso 1 1 calc R U .
C25 C 0.8318(2) -0.1121(2) 0.50675(18) 0.0395(5) Uani 1 1 d . . .
C26 C 0.9361(3) -0.2303(3) 0.4021(2) 0.0560(7) Uani 1 1 d . . .
H26 H 0.9693 -0.2899 0.3947 0.067 Uiso 1 1 calc R U .
C27 C 0.8857(3) -0.1971(3) 0.4985(2) 0.0507(7) Uani 1 1 d . . .
H27 H 0.8881 -0.2318 0.5573 0.061 Uiso 1 1 calc R U .
C28 C 0.3758(8) 0.3139(9) 0.8859(8) 0.194(4) Uani 1 1 d . . .
H28A H 0.4455 0.3404 0.9446 0.233 Uiso 1 1 calc R U .
H28B H 0.3593 0.2312 0.8526 0.233 Uiso 1 1 calc R U .
C29 C 0.4169(10) 0.3763(11) 0.8077(9) 0.277(7) Uani 1 1 d . . .
H29A H 0.4256 0.3244 0.7415 0.416 Uiso 1 1 calc R U .
H29B H 0.4984 0.4386 0.8350 0.416 Uiso 1 1 calc R U .
H29C H 0.3557 0.4099 0.7913 0.416 Uiso 1 1 calc R U .
Mn1 Mn 0.92443(3) 0.22472(3) 0.20268(3) 0.03160(12) Uani 1 1 d . . .
Mn2 Mn 1.0000 0.0000 0.0000 0.02491(13) Uani 1 2 d S . P
N1 N 1.5419(2) 0.4874(2) 0.47471(17) 0.0490(6) Uani 1 1 d . . .
N2 N 0.7026(2) -0.0352(2) 0.60314(15) 0.0435(5) Uani 1 1 d . . .
N3 N 0.7853(2) -0.07938(19) 0.60973(16) 0.0420(5) Uani 1 1 d . . .
N4 N 0.7680(3) 0.3173(2) 0.50663(19) 0.0594(6) Uani 1 1 d . . .
N5 N 1.1327(3) 0.5512(3) 0.1060(3) 0.0844(9) Uani 1 1 d . . .
O1 O 0.89337(15) 0.12234(14) 1.01489(12) 0.0342(4) Uani 1 1 d . . .
O2 O 0.74518(16) 0.17476(17) 1.09586(13) 0.0438(4) Uani 1 1 d . . .
O3 O 0.9913(2) 0.39885(18) 0.16254(19) 0.0643(6) Uani 1 1 d . . .
O4 O 0.87957(19) 0.31313(17) 0.35855(15) 0.0521(5) Uani 1 1 d . . .
O5 O 0.85667(17) 0.06499(15) 0.25614(13) 0.0417(4) Uani 1 1 d . . .
O6 O 0.94008(17) -0.05359(15) 0.15072(12) 0.0420(4) Uani 1 1 d . . .
O7 O 1.16548(16) 0.14489(15) 0.08742(13) 0.0436(4) Uani 1 1 d . . .
O8 O 1.11654(15) 0.25174(16) 0.23540(14) 0.0429(4) Uani 1 1 d . . .
O9 O 0.2601(6) 0.3211(4) 0.9372(4) 0.1689(19) Uani 1 1 d . . .
H9A H 0.2005 0.3009 0.8886 0.253 Uiso 1 1 calc R U .
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
O2 C1 O1 120.6(2) . .
O2 C1 C2 119.1(2) . .
O1 C1 C2 120.23(19) . .
O2 C1 Mn1 56.66(11) . 1_556
O1 C1 Mn1 63.96(11) . 1_556
C2 C1 Mn1 174.72(16) . 1_556
C5 C2 C9 119.7(2) . .
C5 C2 C1 120.8(2) . .
C9 C2 C1 119.4(2) . .
O6 C3 O5 125.8(2) . .
O6 C3 C11 117.2(2) . .
O5 C3 C11 117.07(19) . .
O7 C4 O8 125.7(2) . .
O7 C4 C8 117.6(2) . .
O8 C4 C8 116.75(19) . .
C10 C5 C2 119.6(2) . .
C10 C5 H5 120.2 . .
C2 C5 H5 120.2 . .
C11 C6 C25 120.2(2) . .
C11 C6 H6 119.9 . .
C25 C6 H6 119.9 . .
C15 C7 C8 120.0(2) . .
C15 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C13 C8 C7 119.6(2) . .
C13 C8 C4 120.5(2) . .
C7 C8 C4 119.8(2) . .
C19 C9 C2 120.3(2) . .
C19 C9 H9 119.8 . .
C2 C9 H9 119.8 . .
C16 C10 C5 120.5(2) . .
C16 C10 N2 116.2(2) . .
C5 C10 N2 123.3(2) . .
C6 C11 C14 119.1(2) . .
C6 C11 C3 119.7(2) . .
C14 C11 C3 121.1(2) . .
O4 C12 N4 124.6(3) . .
O4 C12 H12 117.7 . .
N4 C12 H12 117.7 . .
C17 C13 C8 120.4(2) . .
C17 C13 H13 119.8 . .
C8 C13 H13 119.8 . .
C26 C14 C11 120.5(2) . .
C26 C14 H14 119.8 . .
C11 C14 H14 119.8 . .
C18 C15 C7 119.8(2) . .
C18 C15 N1 116.2(2) . .
C7 C15 N1 123.9(2) . .
C19 C16 C10 120.2(2) . .
C19 C16 H16 119.9 . .
C10 C16 H16 119.9 . .
C18 C17 C13 119.7(2) . .
C18 C17 H17 120.1 . .
C13 C17 H17 120.1 . .
C17 C18 C15 120.4(2) . .
C17 C18 H18 119.8 . .
C15 C18 H18 119.8 . .
C16 C19 C9 119.6(2) . .
C16 C19 H19 120.2 . .
C9 C19 H19 120.2 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N4 C21 H21A 109.5 . .
N4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
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 . .
O3 C23 N5 124.5(4) . .
O3 C23 H23 117.8 . .
N5 C23 H23 117.8 . .
N5 C24 H24A 109.5 . .
N5 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N5 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C6 120.7(2) . .
C27 C25 N3 116.4(2) . .
C6 C25 N3 122.8(2) . .
C27 C26 C14 120.2(3) . .
C27 C26 H26 119.9 . .
C14 C26 H26 119.9 . .
C25 C27 C26 119.3(2) . .
C25 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 O9 117.4(10) . .
C29 C28 H28A 107.9 . .
O9 C28 H28A 107.9 . .
C29 C28 H28B 107.9 . .
O9 C28 H28B 107.9 . .
H28A C28 H28B 107.2 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 Mn1 O5 94.24(7) . .
O8 Mn1 O4 103.17(7) . .
O5 Mn1 O4 88.19(7) . .
O8 Mn1 O2 154.96(6) . 1_554
O5 Mn1 O2 92.20(7) . 1_554
O4 Mn1 O2 101.19(7) . 1_554
O8 Mn1 O3 86.73(8) . .
O5 Mn1 O3 174.57(7) . .
O4 Mn1 O3 86.38(8) . .
O2 Mn1 O3 89.13(8) 1_554 .
O8 Mn1 O1 98.47(6) . 1_554
O5 Mn1 O1 92.33(6) . 1_554
O4 Mn1 O1 158.26(7) . 1_554
O2 Mn1 O1 57.07(6) 1_554 1_554
O3 Mn1 O1 92.81(7) . 1_554
O8 Mn1 C1 126.96(7) . 1_554
O5 Mn1 C1 92.74(7) . 1_554
O4 Mn1 C1 129.58(7) . 1_554
O2 Mn1 C1 28.39(6) 1_554 1_554
O3 Mn1 C1 90.93(8) . 1_554
O1 Mn1 C1 28.68(6) 1_554 1_554
O7 Mn2 O7 180.0 2_755 .
O7 Mn2 O6 87.81(7) 2_755 .
O7 Mn2 O6 92.19(7) . .
O7 Mn2 O6 92.19(7) 2_755 2_755
O7 Mn2 O6 87.81(7) . 2_755
O6 Mn2 O6 180.00(9) . 2_755
O7 Mn2 O1 90.92(7) 2_755 1_554
O7 Mn2 O1 89.08(7) . 1_554
O6 Mn2 O1 93.83(6) . 1_554
O6 Mn2 O1 86.17(6) 2_755 1_554
O7 Mn2 O1 89.08(7) 2_755 2_756
O7 Mn2 O1 90.92(7) . 2_756
O6 Mn2 O1 86.17(6) . 2_756
O6 Mn2 O1 93.83(6) 2_755 2_756
O1 Mn2 O1 180.00(5) 1_554 2_756
N1 N1 C15 114.6(2) 2_866 .
N3 N2 C10 112.9(2) . .
N2 N3 C25 113.9(2) . .
C12 N4 C21 121.4(3) . .
C12 N4 C22 120.9(3) . .
C21 N4 C22 117.6(3) . .
C23 N5 C24 122.3(4) . .
C23 N5 C20 120.0(4) . .
C24 N5 C20 117.7(4) . .
C1 O1 Mn2 143.85(15) . 1_556
C1 O1 Mn1 87.35(12) . 1_556
Mn2 O1 Mn1 107.10(6) 1_556 1_556
C1 O2 Mn1 94.95(14) . 1_556
C23 O3 Mn1 125.6(2) . .
C12 O4 Mn1 124.35(18) . .
C3 O5 Mn1 128.87(15) . .
C3 O6 Mn2 139.97(16) . .
C4 O7 Mn2 137.23(16) . .
C4 O8 Mn1 132.78(15) . .
C28 O9 H9A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.251(3) .
C1 O1 1.260(3) .
C1 C2 1.489(3) .
C1 Mn1 2.622(2) 1_556
C2 C5 1.385(3) .
C2 C9 1.388(3) .
C3 O6 1.250(3) .
C3 O5 1.253(3) .
C3 C11 1.509(3) .
C4 O7 1.250(3) .
C4 O8 1.253(3) .
C4 C8 1.499(3) .
C5 C10 1.383(3) .
C5 H5 0.9300 .
C6 C11 1.380(3) .
C6 C25 1.388(3) .
C6 H6 0.9300 .
C7 C15 1.383(3) .
C7 C8 1.383(3) .
C7 H7 0.9300 .
C8 C13 1.382(3) .
C9 C19 1.383(4) .
C9 H9 0.9300 .
C10 C16 1.377(4) .
C10 N2 1.432(3) .
C11 C14 1.391(4) .
C12 O4 1.225(3) .
C12 N4 1.316(3) .
C12 H12 0.9300 .
C13 C17 1.380(4) .
C13 H13 0.9300 .
C14 C26 1.386(4) .
C14 H14 0.9300 .
C15 C18 1.381(3) .
C15 N1 1.429(3) .
C16 C19 1.377(4) .
C16 H16 0.9300 .
C17 C18 1.374(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N5 1.437(5) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N4 1.442(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N4 1.453(5) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O3 1.188(4) .
C23 N5 1.362(5) .
C23 H23 0.9300 .
C24 N5 1.404(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.379(4) .
C25 N3 1.426(3) .
C26 C27 1.382(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.363(10) .
C28 O9 1.480(8) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
Mn1 O8 2.0762(17) .
Mn1 O5 2.1191(17) .
Mn1 O4 2.1755(17) .
Mn1 O2 2.1987(17) 1_554
Mn1 O3 2.199(2) .
Mn1 O1 2.3583(15) 1_554
Mn1 C1 2.622(2) 1_554
Mn2 O7 2.1372(16) 2_755
Mn2 O7 2.1373(16) .
Mn2 O6 2.1658(15) .
Mn2 O6 2.1658(15) 2_755
Mn2 O1 2.2261(15) 1_554
Mn2 O1 2.2261(15) 2_756
N1 N1 1.236(4) 2_866
N2 N3 1.243(3) .
O1 Mn2 2.2261(15) 1_556
O1 Mn1 2.3584(15) 1_556
O2 Mn1 2.1987(17) 1_556
O9 H9A 0.8200 .
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
O2 C1 C2 C5 171.8(2) . .
O1 C1 C2 C5 -5.2(3) . .
O2 C1 C2 C9 -5.9(3) . .
O1 C1 C2 C9 177.1(2) . .
C9 C2 C5 C10 1.8(3) . .
C1 C2 C5 C10 -175.9(2) . .
C15 C7 C8 C13 0.3(4) . .
C15 C7 C8 C4 179.9(2) . .
O7 C4 C8 C13 1.8(3) . .
O8 C4 C8 C13 -177.0(2) . .
O7 C4 C8 C7 -177.8(2) . .
O8 C4 C8 C7 3.4(3) . .
C5 C2 C9 C19 -1.2(4) . .
C1 C2 C9 C19 176.5(2) . .
C2 C5 C10 C16 0.3(4) . .
C2 C5 C10 N2 178.1(2) . .
C25 C6 C11 C14 1.1(4) . .
C25 C6 C11 C3 -175.7(2) . .
O6 C3 C11 C6 -177.4(2) . .
O5 C3 C11 C6 2.7(3) . .
O6 C3 C11 C14 5.8(3) . .
O5 C3 C11 C14 -174.1(2) . .
C7 C8 C13 C17 -0.8(4) . .
C4 C8 C13 C17 179.7(2) . .
C6 C11 C14 C26 -1.1(4) . .
C3 C11 C14 C26 175.7(3) . .
C8 C7 C15 C18 0.7(4) . .
C8 C7 C15 N1 -179.0(3) . .
C5 C10 C16 C19 -3.0(4) . .
N2 C10 C16 C19 179.0(3) . .
C8 C13 C17 C18 0.3(4) . .
C13 C17 C18 C15 0.7(5) . .
C7 C15 C18 C17 -1.1(5) . .
N1 C15 C18 C17 178.5(3) . .
C10 C16 C19 C9 3.6(5) . .
C2 C9 C19 C16 -1.5(4) . .
C11 C6 C25 C27 0.8(4) . .
C11 C6 C25 N3 175.9(2) . .
C11 C14 C26 C27 -0.8(5) . .
C6 C25 C27 C26 -2.7(4) . .
N3 C25 C27 C26 -178.1(3) . .
C14 C26 C27 C25 2.7(5) . .
C18 C15 N1 N1 177.4(3) . 2_866
C7 C15 N1 N1 -2.9(5) . 2_866
C16 C10 N2 N3 -154.5(2) . .
C5 C10 N2 N3 27.5(3) . .
C10 N2 N3 C25 -176.1(2) . .
C27 C25 N3 N2 -157.4(2) . .
C6 C25 N3 N2 27.2(3) . .
O4 C12 N4 C21 0.4(5) . .
O4 C12 N4 C22 176.9(4) . .
O3 C23 N5 C24 -178.7(5) . .
O3 C23 N5 C20 -1.6(6) . .
O2 C1 O1 Mn2 115.2(2) . 1_556
C2 C1 O1 Mn2 -67.8(3) . 1_556
Mn1 C1 O1 Mn2 115.8(2) 1_556 1_556
O2 C1 O1 Mn1 -0.6(2) . 1_556
C2 C1 O1 Mn1 176.36(19) . 1_556
O1 C1 O2 Mn1 0.6(2) . 1_556
C2 C1 O2 Mn1 -176.35(18) . 1_556
N5 C23 O3 Mn1 -170.5(3) . .
N4 C12 O4 Mn1 -179.8(2) . .
O6 C3 O5 Mn1 -32.1(3) . .
C11 C3 O5 Mn1 147.78(16) . .
O5 C3 O6 Mn2 7.7(4) . .
C11 C3 O6 Mn2 -172.19(17) . .
O8 C4 O7 Mn2 -24.4(4) . .
C8 C4 O7 Mn2 157.01(18) . .
O7 C4 O8 Mn1 -9.6(4) . .
C8 C4 O8 Mn1 169.01(16) . .
