#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:33:24 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/55/7225574.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_7225574
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            'C60 H68 Mn3 N10 O18'
_chemical_formula_weight         1382.06
_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                102.276(3)
_cell_angle_beta                 110.249(3)
_cell_angle_gamma                92.234(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3694(7)
_cell_length_b                   12.4390(7)
_cell_length_c                   12.4649(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.40
_cell_volume                     1603.84(17)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_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            20291
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       Block
_exptl_crystal_F_000             717
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+2.5968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4849
_reflns_number_total             5620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01085g2.cif
_cod_data_source_block           C3H7OH
_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               7225574
_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   0.879
_shelx_estimated_absorpt_t_max   0.891
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 -0.3674(3) 0.6715(3) 0.1493(3) 0.0398(8) Uani 1 1 d . . .
H1 H -0.3072 0.6311 0.1303 0.048 Uiso 1 1 calc R U .
C2 C -0.1938(4) 0.8207(3) 0.2833(3) 0.0371(8) Uani 1 1 d . . .
C3 C -0.3301(3) 0.7741(3) 0.2288(3) 0.0362(8) Uani 1 1 d . . .
C4 C 0.1101(4) 0.6737(3) 0.5837(3) 0.0385(8) Uani 1 1 d . . .
C5 C 0.1652(4) 0.5795(3) 0.5541(3) 0.0414(9) Uani 1 1 d . . .
H5 H 0.2011 0.5738 0.4968 0.050 Uiso 1 1 calc R U .
C6 C 0.1018(3) 0.7633(3) 0.5174(3) 0.0379(8) Uani 1 1 d . . .
C7 C 0.3010(3) 0.0974(3) 0.4205(3) 0.0364(8) Uani 1 1 d . . .
C8 C -0.4936(4) 0.6287(3) 0.0982(4) 0.0454(9) Uani 1 1 d . . .
C9 C 0.2154(3) -0.0099(3) 0.3723(3) 0.0346(8) Uani 1 1 d . . .
C10 C 0.0604(4) 0.6820(3) 0.6718(4) 0.0502(10) Uani 1 1 d . . .
H10 H 0.0256 0.7456 0.6937 0.060 Uiso 1 1 calc R U .
C11 C -0.4212(4) 0.8327(3) 0.2574(4) 0.0461(9) Uani 1 1 d . . .
H11 H -0.3969 0.9014 0.3111 0.055 Uiso 1 1 calc R U .
C12 C 0.4241(4) 0.0998(3) 0.4223(4) 0.0469(9) Uani 1 1 d . . .
H12 H 0.4542 0.0342 0.3976 0.056 Uiso 1 1 calc R U .
C13 C -0.5474(4) 0.7900(4) 0.2067(4) 0.0579(12) Uani 1 1 d . . .
H13 H -0.6078 0.8296 0.2264 0.070 Uiso 1 1 calc R U .
C14 C 0.1129(4) 0.5013(3) 0.6950(4) 0.0545(11) Uani 1 1 d . . .
H14 H 0.1109 0.4425 0.7299 0.065 Uiso 1 1 calc R U .
C15 C 0.1666(4) 0.4942(3) 0.6102(3) 0.0434(9) Uani 1 1 d . . .
C16 C -0.5833(4) 0.6882(4) 0.1269(4) 0.0559(11) Uani 1 1 d . . .
H16 H -0.6682 0.6594 0.0922 0.067 Uiso 1 1 calc R U .
C17 C 0.1949(5) 0.5888(4) 0.2350(4) 0.0580(11) Uani 1 1 d . . .
H17 H 0.2387 0.6157 0.3155 0.070 Uiso 1 1 calc R U .
C18 C 0.0622(5) 0.5967(4) 0.7275(4) 0.0597(12) Uani 1 1 d . . .
H18 H 0.0291 0.6034 0.7869 0.072 Uiso 1 1 calc R U .
C19 C 0.2570(4) 0.1952(3) 0.4590(3) 0.0385(8) Uani 1 1 d . . .
H19 H 0.1754 0.1942 0.4597 0.046 Uiso 1 1 calc R U .
C20 C 0.3358(4) 0.2945(3) 0.4965(3) 0.0416(9) Uani 1 1 d . . .
C21 C 0.4559(4) 0.2967(3) 0.4947(4) 0.0564(11) Uani 1 1 d . . .
H21 H 0.5065 0.3641 0.5166 0.068 Uiso 1 1 calc R U .
C22 C 0.5022(4) 0.1993(3) 0.4606(5) 0.0598(12) Uani 1 1 d . . .
H22 H 0.5851 0.2006 0.4633 0.072 Uiso 1 1 calc R U .
C23 C 0.1618(6) 0.4476(4) 0.0589(5) 0.0812(16) Uani 1 1 d . . .
H23A H 0.0924 0.3935 0.0453 0.122 Uiso 1 1 calc R U .
H23B H 0.2213 0.4127 0.0283 0.122 Uiso 1 1 calc R U .
H23C H 0.1310 0.5052 0.0200 0.122 Uiso 1 1 calc R U .
C24 C -0.0833(6) 0.8793(5) 0.0583(5) 0.0828(17) Uani 1 1 d . . .
H24 H -0.1271 0.9074 0.1066 0.099 Uiso 1 1 calc R U .
C25 C -0.0622(8) 0.8503(6) -0.1318(5) 0.114(3) Uani 1 1 d . . .
H25A H 0.0169 0.8287 -0.0879 0.172 Uiso 1 1 calc R U .
H25B H -0.0470 0.9079 -0.1676 0.172 Uiso 1 1 calc R U .
H25C H -0.1130 0.7875 -0.1919 0.172 Uiso 1 1 calc R U .
C26 C 0.3221(7) 0.4376(5) 0.2504(7) 0.122(3) Uani 1 1 d . . .
H26A H 0.3971 0.4505 0.2338 0.183 Uiso 1 1 calc R U .
H26B H 0.2944 0.3595 0.2282 0.183 Uiso 1 1 calc R U .
H26C H 0.3399 0.4653 0.3331 0.183 Uiso 1 1 calc R U .
C27 C -0.2338(8) 0.9476(9) -0.0962(8) 0.165(4) Uani 1 1 d . . .
H27A H -0.3085 0.8950 -0.1357 0.248 Uiso 1 1 calc R U .
H27B H -0.2215 0.9874 -0.1503 0.248 Uiso 1 1 calc R U .
H27C H -0.2430 0.9987 -0.0309 0.248 Uiso 1 1 calc R U .
C28 C 0.6428(11) 0.1055(10) 0.2021(12) 0.219(6) Uani 1 1 d D . .
H28A H 0.5717 0.0508 0.1853 0.263 Uiso 1 1 calc R U .
H28B H 0.6683 0.1499 0.2823 0.263 Uiso 1 1 calc R U .
C29 C 0.5282(17) 0.2547(15) 0.1555(17) 0.295(12) Uani 1 1 d D . .
H29A H 0.5447 0.2589 0.2373 0.443 Uiso 1 1 calc R U .
H29B H 0.4416 0.2256 0.1101 0.443 Uiso 1 1 calc R U .
H29C H 0.5443 0.3275 0.1452 0.443 Uiso 1 1 calc R U .
C30 C 0.6176(19) 0.1757(14) 0.1124(14) 0.321(12) Uani 1 1 d D . .
H30A H 0.5749 0.1315 0.0325 0.386 Uiso 1 1 calc R U .
H30B H 0.6945 0.2168 0.1179 0.386 Uiso 1 1 calc R U .
Mn1 Mn 0.0000 1.0000 0.5000 0.02986(19) Uani 1 2 d S . P
Mn2 Mn 0.07231(5) 0.79907(4) 0.27382(5) 0.03669(17) Uani 1 1 d . . .
N1 N 0.2138(3) 0.3921(2) 0.5787(3) 0.0468(8) Uani 1 1 d . . .
N2 N 0.2960(3) 0.3996(2) 0.5348(3) 0.0482(8) Uani 1 1 d . . .
N3 N -0.5405(3) 0.5237(3) 0.0160(3) 0.0544(9) Uani 1 1 d . . .
N4 N -0.1271(5) 0.8904(5) -0.0541(4) 0.0943(16) Uani 1 1 d . . .
N5 N 0.2230(4) 0.4946(3) 0.1835(4) 0.0638(10) Uani 1 1 d . . .
O1 O 0.0579(3) 0.84859(19) 0.5514(2) 0.0453(6) Uani 1 1 d . . .
O2 O 0.1379(3) 0.7440(2) 0.4316(2) 0.0468(7) Uani 1 1 d . . .
O3 O 0.2524(3) -0.0935(2) 0.3241(3) 0.0491(7) Uani 1 1 d . . .
O4 O 0.1057(2) -0.01422(19) 0.3764(2) 0.0387(6) Uani 1 1 d . . .
O5 O -0.1644(2) 0.9117(2) 0.3574(2) 0.0472(7) Uani 1 1 d . . .
O6 O -0.1179(2) 0.7653(2) 0.2480(2) 0.0473(7) Uani 1 1 d . . .
O7 O 0.0088(4) 0.8355(3) 0.0998(3) 0.0695(9) Uani 1 1 d . . .
O8 O 0.1160(3) 0.6436(2) 0.1854(3) 0.0560(8) Uani 1 1 d . . .
O9 O 0.7561(10) 0.0524(7) 0.1740(7) 0.201(4) 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
C8 C1 C3 120.4(4) . .
C8 C1 H1 119.8 . .
C3 C1 H1 119.8 . .
O5 C2 O6 125.3(3) . .
O5 C2 C3 117.9(3) . .
O6 C2 C3 116.7(3) . .
C1 C3 C11 119.1(3) . .
C1 C3 C2 120.3(3) . .
C11 C3 C2 120.6(3) . .
C10 C4 C5 119.1(3) . .
C10 C4 C6 121.1(3) . .
C5 C4 C6 119.7(3) . .
C15 C5 C4 120.0(4) . .
C15 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
O1 C6 O2 125.9(3) . .
O1 C6 C4 117.3(3) . .
O2 C6 C4 116.8(3) . .
C19 C7 C12 119.7(3) . .
C19 C7 C9 120.5(3) . .
C12 C7 C9 119.7(3) . .
C1 C8 C16 119.9(3) . .
C1 C8 N3 124.2(4) . .
C16 C8 N3 115.8(3) . .
O3 C9 O4 120.8(3) . .
O3 C9 C7 118.9(3) . .
O4 C9 C7 120.2(3) . .
O3 C9 Mn2 57.46(18) . 1_545
O4 C9 Mn2 63.38(17) . 1_545
C7 C9 Mn2 175.4(3) . 1_545
C18 C10 C4 120.6(4) . .
C18 C10 H10 119.7 . .
C4 C10 H10 119.7 . .
C13 C11 C3 120.7(4) . .
C13 C11 H11 119.6 . .
C3 C11 H11 119.6 . .
C22 C12 C7 120.4(4) . .
C22 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C16 C13 C11 119.5(4) . .
C16 C13 H13 120.2 . .
C11 C13 H13 120.2 . .
C15 C14 C18 119.3(4) . .
C15 C14 H14 120.3 . .
C18 C14 H14 120.3 . .
C14 C15 C5 120.7(4) . .
C14 C15 N1 116.2(3) . .
C5 C15 N1 123.0(4) . .
C13 C16 C8 120.4(4) . .
C13 C16 H16 119.8 . .
C8 C16 H16 119.8 . .
O8 C17 N5 125.2(4) . .
O8 C17 H17 117.4 . .
N5 C17 H17 117.4 . .
C10 C18 C14 120.2(4) . .
C10 C18 H18 119.9 . .
C14 C18 H18 119.9 . .
C20 C19 C7 119.4(4) . .
C20 C19 H19 120.3 . .
C7 C19 H19 120.3 . .
C21 C20 C19 120.6(3) . .
C21 C20 N2 116.7(3) . .
C19 C20 N2 122.7(3) . .
C20 C21 C22 120.5(4) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C12 119.4(4) . .
C21 C22 H22 120.3 . .
C12 C22 H22 120.3 . .
N5 C23 H23A 109.5 . .
N5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 N4 124.2(6) . .
O7 C24 H24 117.9 . .
N4 C24 H24 117.9 . .
N4 C25 H25A 109.5 . .
N4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N4 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 . .
N4 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N4 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 O9 95.6(10) . .
C30 C28 H28A 112.6 . .
O9 C28 H28A 112.6 . .
C30 C28 H28B 112.6 . .
O9 C28 H28B 112.6 . .
H28A C28 H28B 110.1 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 C29 99.3(8) . .
C28 C30 H30A 111.9 . .
C29 C30 H30A 111.9 . .
C28 C30 H30B 111.9 . .
C29 C30 H30B 111.9 . .
H30A C30 H30B 109.6 . .
O5 Mn1 O5 180.00(12) . 2_576
O5 Mn1 O1 91.87(10) . .
O5 Mn1 O1 88.13(10) 2_576 .
O5 Mn1 O1 88.12(10) . 2_576
O5 Mn1 O1 91.87(10) 2_576 2_576
O1 Mn1 O1 180.00(15) . 2_576
O5 Mn1 O4 89.50(10) . 1_565
O5 Mn1 O4 90.50(10) 2_576 1_565
O1 Mn1 O4 93.30(9) . 1_565
O1 Mn1 O4 86.70(9) 2_576 1_565
O5 Mn1 O4 90.50(10) . 2_566
O5 Mn1 O4 89.50(10) 2_576 2_566
O1 Mn1 O4 86.70(9) . 2_566
O1 Mn1 O4 93.30(9) 2_576 2_566
O4 Mn1 O4 180.0 1_565 2_566
O6 Mn2 O2 94.16(11) . .
O6 Mn2 O8 103.52(11) . .
O2 Mn2 O8 87.62(11) . .
O6 Mn2 O7 87.12(13) . .
O2 Mn2 O7 172.74(12) . .
O8 Mn2 O7 85.13(13) . .
O6 Mn2 O3 155.35(10) . 1_565
O2 Mn2 O3 91.99(11) . 1_565
O8 Mn2 O3 100.56(11) . 1_565
O7 Mn2 O3 89.77(13) . 1_565
O6 Mn2 O4 98.62(10) . 1_565
O2 Mn2 O4 92.60(10) . 1_565
O8 Mn2 O4 157.79(11) . 1_565
O7 Mn2 O4 94.28(11) . 1_565
O3 Mn2 O4 57.23(9) 1_565 1_565
O6 Mn2 C9 127.29(11) . 1_565
O2 Mn2 C9 92.74(11) . 1_565
O8 Mn2 C9 128.96(12) . 1_565
O7 Mn2 C9 92.16(12) . 1_565
O3 Mn2 C9 28.40(10) 1_565 1_565
O4 Mn2 C9 28.83(10) 1_565 1_565
N2 N1 C15 114.2(3) . .
N1 N2 C20 113.1(3) . .
N3 N3 C8 114.4(4) 2_465 .
C24 N4 C27 121.3(6) . .
C24 N4 C25 120.3(6) . .
C27 N4 C25 118.3(6) . .
C17 N5 C23 121.3(4) . .
C17 N5 C26 120.8(5) . .
C23 N5 C26 117.8(4) . .
C6 O1 Mn1 140.3(3) . .
C6 O2 Mn2 129.0(2) . .
C9 O3 Mn2 94.1(2) . 1_545
C9 O4 Mn1 143.3(2) . 1_545
C9 O4 Mn2 87.79(19) . 1_545
Mn1 O4 Mn2 107.14(10) 1_545 1_545
C2 O5 Mn1 137.5(3) . .
C2 O6 Mn2 133.1(2) . .
C24 O7 Mn2 125.9(4) . .
C17 O8 Mn2 124.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.383(5) .
C1 C3 1.386(5) .
C1 H1 0.9300 .
C2 O5 1.248(4) .
C2 O6 1.262(4) .
C2 C3 1.494(5) .
C3 C11 1.390(5) .
C4 C10 1.386(6) .
C4 C5 1.391(5) .
C4 C6 1.510(5) .
C5 C15 1.387(5) .
C5 H5 0.9300 .
C6 O1 1.246(4) .
C6 O2 1.254(5) .
C7 C19 1.387(5) .
C7 C12 1.391(5) .
C7 C9 1.498(5) .
C8 C16 1.384(6) .
C8 N3 1.427(5) .
C9 O3 1.250(4) .
C9 O4 1.265(4) .
C9 Mn2 2.622(3) 1_545
C10 C18 1.384(6) .
C10 H10 0.9300 .
C11 C13 1.383(6) .
C11 H11 0.9300 .
C12 C22 1.385(6) .
C12 H12 0.9300 .
C13 C16 1.380(6) .
C13 H13 0.9300 .
C14 C15 1.382(6) .
C14 C18 1.384(6) .
C14 H14 0.9300 .
C15 N1 1.429(5) .
C16 H16 0.9300 .
C17 O8 1.224(5) .
C17 N5 1.318(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 C21 1.373(6) .
C20 N2 1.440(5) .
C21 C22 1.382(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N5 1.439(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O7 1.204(7) .
C24 N4 1.355(7) .
C24 H24 0.9300 .
C25 N4 1.430(8) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N5 1.459(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N4 1.427(9) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C30 1.519(9) .
C28 O9 1.581(8) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.587(9) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
Mn1 O5 2.138(2) .
Mn1 O5 2.138(2) 2_576
Mn1 O1 2.170(2) .
Mn1 O1 2.170(2) 2_576
Mn1 O4 2.243(2) 1_565
Mn1 O4 2.243(2) 2_566
Mn2 O6 2.085(3) .
Mn2 O2 2.119(3) .
Mn2 O8 2.179(3) .
Mn2 O7 2.189(3) .
Mn2 O3 2.217(3) 1_565
Mn2 O4 2.346(2) 1_565
Mn2 C9 2.622(3) 1_565
N1 N2 1.246(5) .
N3 N3 1.246(7) 2_465
O3 Mn2 2.217(3) 1_545
O4 Mn1 2.243(2) 1_545
O4 Mn2 2.346(2) 1_545
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
C8 C1 C3 C11 0.8(6) . .
C8 C1 C3 C2 -179.5(4) . .
O5 C2 C3 C1 -177.6(3) . .
O6 C2 C3 C1 4.0(5) . .
O5 C2 C3 C11 2.1(5) . .
O6 C2 C3 C11 -176.3(3) . .
C10 C4 C5 C15 1.9(6) . .
C6 C4 C5 C15 -176.4(3) . .
C10 C4 C6 O1 5.6(6) . .
C5 C4 C6 O1 -176.2(3) . .
C10 C4 C6 O2 -173.2(4) . .
C5 C4 C6 O2 5.0(5) . .
C3 C1 C8 C16 -0.4(6) . .
C3 C1 C8 N3 -179.7(4) . .
C19 C7 C9 O3 170.6(3) . .
C12 C7 C9 O3 -6.8(5) . .
C19 C7 C9 O4 -6.6(5) . .
C12 C7 C9 O4 176.0(3) . .
C5 C4 C10 C18 -1.9(6) . .
C6 C4 C10 C18 176.3(4) . .
C1 C3 C11 C13 -0.5(6) . .
C2 C3 C11 C13 179.8(4) . .
C19 C7 C12 C22 -1.0(6) . .
C9 C7 C12 C22 176.5(4) . .
C3 C11 C13 C16 -0.1(7) . .
C18 C14 C15 C5 -2.8(7) . .
C18 C14 C15 N1 -178.2(4) . .
C4 C5 C15 C14 0.4(6) . .
C4 C5 C15 N1 175.6(4) . .
C11 C13 C16 C8 0.5(8) . .
C1 C8 C16 C13 -0.3(7) . .
N3 C8 C16 C13 179.1(4) . .
C4 C10 C18 C14 -0.5(7) . .
C15 C14 C18 C10 2.8(7) . .
C12 C7 C19 C20 1.4(5) . .
C9 C7 C19 C20 -176.1(3) . .
C7 C19 C20 C21 0.6(6) . .
C7 C19 C20 N2 178.4(3) . .
C19 C20 C21 C22 -3.0(7) . .
N2 C20 C21 C22 179.1(4) . .
C20 C21 C22 C12 3.3(7) . .
C7 C12 C22 C21 -1.4(7) . .
O9 C28 C30 C29 -166.6(14) . .
C14 C15 N1 N2 -157.3(4) . .
C5 C15 N1 N2 27.4(5) . .
C15 N1 N2 C20 -176.0(3) . .
C21 C20 N2 N1 -153.1(4) . .
C19 C20 N2 N1 29.0(5) . .
C1 C8 N3 N3 -6.6(8) . 2_465
C16 C8 N3 N3 174.1(5) . 2_465
O7 C24 N4 C27 -177.2(8) . .
O7 C24 N4 C25 -1.0(10) . .
O8 C17 N5 C23 1.1(8) . .
O8 C17 N5 C26 177.9(6) . .
O2 C6 O1 Mn1 6.0(7) . .
C4 C6 O1 Mn1 -172.6(3) . .
O1 C6 O2 Mn2 -30.0(6) . .
C4 C6 O2 Mn2 148.6(3) . .
O4 C9 O3 Mn2 0.5(4) . 1_545
C7 C9 O3 Mn2 -176.7(3) . 1_545
O3 C9 O4 Mn1 115.7(4) . 1_545
C7 C9 O4 Mn1 -67.1(5) . 1_545
Mn2 C9 O4 Mn1 116.2(3) 1_545 1_545
O3 C9 O4 Mn2 -0.5(3) . 1_545
C7 C9 O4 Mn2 176.7(3) . 1_545
O6 C2 O5 Mn1 -24.5(6) . .
C3 C2 O5 Mn1 157.2(3) . .
O5 C2 O6 Mn2 -8.3(6) . .
C3 C2 O6 Mn2 170.0(2) . .
N4 C24 O7 Mn2 -172.9(4) . .
N5 C17 O8 Mn2 180.0(4) . .
