#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218292.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_7218292
loop_
_publ_author_name
'Liu, Lin'
'Zhang, Gong-Ming'
'Zhu, Ru-Gang'
'Liu, Yong-Hui'
'Yao, Hui-Meng'
'Han, Zheng-Bo'
_publ_section_title
;
 Dinuclear Cd(ii), Mn(ii) and Cu(ii) complexes derived from
 (anthraquinone-1-diyl) benzoate: DNA binding and cleavage studies
;
_journal_issue                   87
_journal_name_full               'RSC Adv.'
_journal_page_first              46639
_journal_paper_doi               10.1039/C4RA07997C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C90 H62 Mn2 N2 O20'
_chemical_formula_weight         1601.30
_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                108.545(12)
_cell_angle_beta                 97.460(9)
_cell_angle_gamma                103.804(9)
_cell_formula_units_Z            1
_cell_length_a                   8.012(6)
_cell_length_b                   14.559(14)
_cell_length_c                   17.184(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1799(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10259
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1154P)²+3.4982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                4722
_reflns_number_total             6244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07997c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218292
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
Mn1 Mn 0.76113(9) -0.42239(5) 0.56404(4) 0.0349(2) Uani 1 1 d .
C1 C 1.0616(6) -0.3079(3) 0.6747(3) 0.0379(10) Uani 1 1 d .
C2 C 1.2147(5) -0.2352(3) 0.7442(3) 0.0300(9) Uani 1 1 d .
C3 C 1.2045(6) -0.2143(3) 0.8280(3) 0.0359(10) Uani 1 1 d .
H3A H 1.1041 -0.2477 0.8411 0.043 Uiso 1 1 calc R
C4 C 1.3423(6) -0.1444(4) 0.8915(3) 0.0415(11) Uani 1 1 d .
H4A H 1.3357 -0.1314 0.9474 0.050 Uiso 1 1 calc R
C5 C 1.4902(6) -0.0936(3) 0.8723(3) 0.0390(10) Uani 1 1 d .
H5A H 1.5830 -0.0466 0.9156 0.047 Uiso 1 1 calc R
C6 C 1.5028(5) -0.1114(3) 0.7896(3) 0.0300(9) Uani 1 1 d .
C7 C 1.3641(6) -0.1847(3) 0.7258(3) 0.0344(9) Uani 1 1 d .
H7A H 1.3727 -0.1997 0.6699 0.041 Uiso 1 1 calc R
C8 C 1.6667(5) -0.0599(3) 0.7695(3) 0.0326(9) Uani 1 1 d .
C9 C 1.8077(6) -0.1002(4) 0.7731(3) 0.0448(11) Uani 1 1 d .
H9A H 1.7948 -0.1575 0.7875 0.054 Uiso 1 1 calc R
C10 C 1.9653(7) -0.0583(4) 0.7561(4) 0.0530(13) Uani 1 1 d .
H10A H 2.0571 -0.0866 0.7599 0.064 Uiso 1 1 calc R
C11 C 1.9864(6) 0.0251(4) 0.7335(3) 0.0444(11) Uani 1 1 d .
H11A H 2.0917 0.0527 0.7207 0.053 Uiso 1 1 calc R
C12 C 1.8504(5) 0.0686(3) 0.7298(3) 0.0324(9) Uani 1 1 d .
C13 C 1.6892(5) 0.0266(3) 0.7475(3) 0.0293(9) Uani 1 1 d .
C14 C 1.8799(6) 0.1588(3) 0.7041(3) 0.0388(10) Uani 1 1 d .
C15 C 1.7363(5) 0.2053(3) 0.6993(3) 0.0337(9) Uani 1 1 d .
C16 C 1.7592(6) 0.2896(4) 0.6754(3) 0.0439(11) Uani 1 1 d .
H16A H 1.8641 0.3153 0.6613 0.053 Uiso 1 1 calc R
C17 C 1.6276(7) 0.3352(4) 0.6725(3) 0.0506(13) Uani 1 1 d .
H17A H 1.6437 0.3913 0.6562 0.061 Uiso 1 1 calc R
C18 C 1.4724(7) 0.2979(4) 0.6935(3) 0.0482(12) Uani 1 1 d .
H18A H 1.3845 0.3295 0.6924 0.058 Uiso 1 1 calc R
C19 C 1.4466(6) 0.2137(3) 0.7165(3) 0.0376(10) Uani 1 1 d .
H19A H 1.3408 0.1882 0.7299 0.045 Uiso 1 1 calc R
C20 C 1.5784(5) 0.1671(3) 0.7195(3) 0.0308(9) Uani 1 1 d .
C21 C 1.5452(5) 0.0748(3) 0.7422(3) 0.0330(9) Uani 1 1 d .
C22 C 0.6162(5) -0.5067(3) 0.3820(3) 0.0299(9) Uani 1 1 d .
C23 C 0.6115(5) -0.5426(3) 0.2899(2) 0.0255(8) Uani 1 1 d .
C24 C 0.4643(5) -0.6179(3) 0.2332(3) 0.0288(9) Uani 1 1 d .
H24A H 0.3675 -0.6448 0.2522 0.035 Uiso 1 1 calc R
C25 C 0.4641(6) -0.6520(3) 0.1485(3) 0.0332(9) Uani 1 1 d .
H25A H 0.3687 -0.7043 0.1107 0.040 Uiso 1 1 calc R
C26 C 0.6037(6) -0.6095(3) 0.1194(3) 0.0332(9) Uani 1 1 d .
H26A H 0.6010 -0.6328 0.0621 0.040 Uiso 1 1 calc R
C27 C 0.7484(5) -0.5323(3) 0.1749(2) 0.0263(8) Uani 1 1 d .
C28 C 0.7530(5) -0.5017(3) 0.2602(2) 0.0272(8) Uani 1 1 d .
H28A H 0.8525 -0.4531 0.2982 0.033 Uiso 1 1 calc R
C29 C 0.9047(5) -0.4882(3) 0.1444(2) 0.0279(8) Uani 1 1 d .
C30 C 1.0467(6) -0.5267(3) 0.1506(3) 0.0373(10) Uani 1 1 d .
H30A H 1.0406 -0.5776 0.1728 0.045 Uiso 1 1 calc R
C31 C 1.1977(6) -0.4909(4) 0.1243(3) 0.0403(11) Uani 1 1 d .
H31A H 1.2896 -0.5193 0.1270 0.048 Uiso 1 1 calc R
C32 C 1.2105(6) -0.4134(3) 0.0942(3) 0.0350(10) Uani 1 1 d .
H32A H 1.3114 -0.3894 0.0765 0.042 Uiso 1 1 calc R
C33 C 1.0730(5) -0.3702(3) 0.0902(2) 0.0282(8) Uani 1 1 d .
C34 C 0.9169(5) -0.4087(3) 0.1139(2) 0.0274(8) Uani 1 1 d .
C35 C 1.1009(5) -0.2825(3) 0.0628(3) 0.0341(10) Uani 1 1 d .
C36 C 0.9583(5) -0.2341(3) 0.0605(3) 0.0310(9) Uani 1 1 d .
C37 C 0.9818(6) -0.1494(4) 0.0374(3) 0.0429(11) Uani 1 1 d .
H37A H 1.0841 -0.1256 0.0206 0.051 Uiso 1 1 calc R
C38 C 0.8527(7) -0.1003(4) 0.0395(3) 0.0503(13) Uani 1 1 d .
H38A H 0.8693 -0.0430 0.0250 0.060 Uiso 1 1 calc R
C39 C 0.6994(6) -0.1368(4) 0.0632(3) 0.0409(11) Uani 1 1 d .
H39A H 0.6132 -0.1038 0.0648 0.049 Uiso 1 1 calc R
C40 C 0.6742(5) -0.2217(3) 0.0842(3) 0.0339(9) Uani 1 1 d .
H40A H 0.5704 -0.2461 0.0997 0.041 Uiso 1 1 calc R
C41 C 0.8024(5) -0.2714(3) 0.0827(2) 0.0289(9) Uani 1 1 d .
C42 C 0.7712(5) -0.3632(3) 0.1066(3) 0.0329(9) Uani 1 1 d .
O1 O 1.0725(5) -0.3264(3) 0.6000(2) 0.0541(9) Uani 1 1 d .
O2 O 0.9210(4) -0.3473(3) 0.6934(2) 0.0503(9) Uani 1 1 d .
O3 O 2.0206(5) 0.1938(3) 0.6886(3) 0.0698(12) Uani 1 1 d .
O4 O 1.4018(5) 0.0399(3) 0.7547(3) 0.0640(12) Uani 1 1 d .
O5 O 0.7634(4) -0.4625(3) 0.43305(18) 0.0449(8) Uani 1 1 d .
O6 O 0.4756(4) -0.5206(3) 0.4058(2) 0.0562(10) Uani 1 1 d .
O7 O 1.2402(4) -0.2476(3) 0.0456(3) 0.0546(10) Uani 1 1 d .
O8 O 0.6276(4) -0.3988(3) 0.1181(3) 0.0644(12) Uani 1 1 d .
O9 O 0.6851(8) -0.2873(4) 0.5612(3) 0.0969(16) Uani 1 1 d D
O1W O 0.8638(4) -0.5562(2) 0.5519(2) 0.0452(8) Uani 1 1 d .
H1WB H 0.9743 -0.5475 0.5610 0.054 Uiso 1 1 d R
H1WA H 0.7925 -0.6152 0.5383 0.054 Uiso 1 1 d R
C43 C 0.769(3) -0.2282(15) 0.5378(17) 0.338(15) Uiso 1 1 d D
H43 H 0.8784 -0.2343 0.5285 0.405 Uiso 1 1 calc R
N1 N 0.7202(13) -0.1539(8) 0.5236(6) 0.143(3) Uiso 1 1 d D
C45 C 0.805(2) -0.0803(13) 0.5005(13) 0.272(10) Uiso 1 1 d D
H45A H 0.7340 -0.0815 0.4504 0.408 Uiso 1 1 calc R
H45B H 0.9150 -0.0901 0.4896 0.408 Uiso 1 1 calc R
H45C H 0.8264 -0.0159 0.5448 0.408 Uiso 1 1 calc R
C44 C 0.5453(18) -0.1483(12) 0.5253(11) 0.220(7) Uiso 1 1 d D
H44A H 0.4899 -0.1495 0.4719 0.331 Uiso 1 1 calc R
H44B H 0.5495 -0.0865 0.5688 0.331 Uiso 1 1 calc R
H44C H 0.4788 -0.2052 0.5363 0.331 Uiso 1 1 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 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'
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
O6 Mn1 O5 117.10(13) 2_646 .
O6 Mn1 O2 97.12(14) 2_646 .
O5 Mn1 O2 145.59(13) . .
O6 Mn1 O9 90.5(2) 2_646 .
O5 Mn1 O9 89.04(17) . .
O2 Mn1 O9 94.41(17) . .
O6 Mn1 O1W 97.49(15) 2_646 .
O5 Mn1 O1W 83.43(13) . .
O2 Mn1 O1W 88.95(13) . .
O9 Mn1 O1W 170.88(16) . .
O6 Mn1 O1 153.11(13) 2_646 .
O5 Mn1 O1 89.78(12) . .
O2 Mn1 O1 56.01(12) . .
O9 Mn1 O1 90.76(19) . .
O1W Mn1 O1 84.09(14) . .
O1 C1 O2 121.1(4) . .
O1 C1 C2 119.9(4) . .
O2 C1 C2 119.0(4) . .
C7 C2 C3 119.2(4) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 120.4(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.1(4) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C6 121.0(4) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C5 C6 C7 118.4(4) . .
C5 C6 C8 120.6(4) . .
C7 C6 C8 120.8(4) . .
C2 C7 C6 121.1(4) . .
C2 C7 H7A 119.5 . .
C6 C7 H7A 119.5 . .
C9 C8 C13 117.8(4) . .
C9 C8 C6 117.6(4) . .
C13 C8 C6 124.5(4) . .
C10 C9 C8 122.4(4) . .
C10 C9 H9A 118.8 . .
C8 C9 H9A 118.8 . .
C11 C10 C9 119.8(4) . .
C11 C10 H10A 120.1 . .
C9 C10 H10A 120.1 . .
C10 C11 C12 120.0(4) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C11 C12 C13 120.6(4) . .
C11 C12 C14 117.7(4) . .
C13 C12 C14 121.6(4) . .
C8 C13 C12 119.4(4) . .
C8 C13 C21 121.4(4) . .
C12 C13 C21 119.2(4) . .
O3 C14 C15 121.1(4) . .
O3 C14 C12 120.6(4) . .
C15 C14 C12 118.3(4) . .
C20 C15 C16 119.3(4) . .
C20 C15 C14 120.9(4) . .
C16 C15 C14 119.9(4) . .
C17 C16 C15 120.5(4) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C18 C17 C16 120.1(4) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.3(4) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C18 C19 C20 120.1(4) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C19 C20 C15 119.8(4) . .
C19 C20 C21 119.0(4) . .
C15 C20 C21 121.2(4) . .
O4 C21 C20 119.4(4) . .
O4 C21 C13 121.9(4) . .
C20 C21 C13 118.7(3) . .
O6 C22 O5 122.2(4) . .
O6 C22 C23 119.2(4) . .
O5 C22 C23 118.6(4) . .
C28 C23 C24 119.6(4) . .
C28 C23 C22 120.4(4) . .
C24 C23 C22 120.0(3) . .
C25 C24 C23 119.3(4) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C26 C25 C24 120.7(4) . .
C26 C25 H25A 119.7 . .
C24 C25 H25A 119.7 . .
C25 C26 C27 120.6(4) . .
C25 C26 H26A 119.7 . .
C27 C26 H26A 119.7 . .
C28 C27 C26 118.7(4) . .
C28 C27 C29 119.9(3) . .
C26 C27 C29 121.2(3) . .
C27 C28 C23 121.0(4) . .
C27 C28 H28A 119.5 . .
C23 C28 H28A 119.5 . .
C30 C29 C34 119.1(4) . .
C30 C29 C27 117.1(3) . .
C34 C29 C27 123.7(3) . .
C29 C30 C31 121.5(4) . .
C29 C30 H30A 119.2 . .
C31 C30 H30A 119.2 . .
C32 C31 C30 119.7(4) . .
C32 C31 H31A 120.2 . .
C30 C31 H31A 120.2 . .
C31 C32 C33 120.4(4) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C32 C33 C34 120.2(4) . .
C32 C33 C35 117.4(4) . .
C34 C33 C35 122.4(4) . .
C29 C34 C33 119.0(4) . .
C29 C34 C42 122.0(3) . .
C33 C34 C42 118.9(4) . .
O7 C35 C33 121.4(4) . .
O7 C35 C36 120.5(4) . .
C33 C35 C36 118.0(3) . .
C37 C36 C41 119.7(4) . .
C37 C36 C35 119.7(4) . .
C41 C36 C35 120.6(4) . .
C38 C37 C36 120.0(4) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C39 C38 C37 120.0(4) . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C40 C39 C38 120.2(4) . .
C40 C39 H39A 119.9 . .
C38 C39 H39A 119.9 . .
C39 C40 C41 120.6(4) . .
C39 C40 H40A 119.7 . .
C41 C40 H40A 119.7 . .
C40 C41 C36 119.6(4) . .
C40 C41 C42 119.2(4) . .
C36 C41 C42 121.2(4) . .
O8 C42 C34 122.3(4) . .
O8 C42 C41 119.2(4) . .
C34 C42 C41 118.6(3) . .
C1 O1 Mn1 86.0(3) . .
C1 O2 Mn1 96.6(3) . .
C22 O5 Mn1 116.5(3) . .
C22 O6 Mn1 167.2(4) . 2_646
C43 O9 Mn1 121.5(10) . .
Mn1 O1W H1WB 119.8 . .
Mn1 O1W H1WA 120.2 . .
H1WB O1W H1WA 120.0 . .
O9 C43 N1 124.8(17) . .
O9 C43 H43 117.6 . .
N1 C43 H43 117.6 . .
C43 N1 C45 130.7(13) . .
C43 N1 C44 120.5(12) . .
C45 N1 C44 108.5(11) . .
N1 C45 H45A 109.5 . .
N1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N1 C44 H44A 109.5 . .
N1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.082(4) 2_646
Mn1 O5 2.142(3) .
Mn1 O2 2.197(4) .
Mn1 O9 2.206(6) .
Mn1 O1W 2.250(4) .
Mn1 O1 2.438(4) .
C1 O1 1.244(6) .
C1 O2 1.267(5) .
C1 C2 1.499(6) .
C2 C7 1.379(6) .
C2 C3 1.391(6) .
C3 C4 1.374(6) .
C3 H3A 0.9300 .
C4 C5 1.377(6) .
C4 H4A 0.9300 .
C5 C6 1.383(6) .
C5 H5A 0.9300 .
C6 C7 1.396(6) .
C6 C8 1.490(6) .
C7 H7A 0.9300 .
C8 C9 1.395(6) .
C8 C13 1.404(6) .
C9 C10 1.376(7) .
C9 H9A 0.9300 .
C10 C11 1.368(7) .
C10 H10A 0.9300 .
C11 C12 1.389(6) .
C11 H11A 0.9300 .
C12 C13 1.406(6) .
C12 C14 1.491(6) .
C13 C21 1.494(6) .
C14 O3 1.221(5) .
C14 C15 1.473(6) .
C15 C20 1.391(6) .
C15 C16 1.393(6) .
C16 C17 1.377(7) .
C16 H16A 0.9300 .
C17 C18 1.375(7) .
C17 H17A 0.9300 .
C18 C19 1.382(6) .
C18 H18A 0.9300 .
C19 C20 1.389(6) .
C19 H19A 0.9300 .
C20 C21 1.490(6) .
C21 O4 1.216(5) .
C22 O6 1.241(5) .
C22 O5 1.258(5) .
C22 C23 1.493(6) .
C23 C28 1.385(5) .
C23 C24 1.396(6) .
C24 C25 1.379(6) .
C24 H24A 0.9300 .
C25 C26 1.377(6) .
C25 H25A 0.9300 .
C26 C27 1.388(6) .
C26 H26A 0.9300 .
C27 C28 1.383(5) .
C27 C29 1.501(5) .
C28 H28A 0.9300 .
C29 C30 1.389(6) .
C29 C34 1.404(6) .
C30 C31 1.389(6) .
C30 H30A 0.9300 .
C31 C32 1.370(6) .
C31 H31A 0.9300 .
C32 C33 1.398(6) .
C32 H32A 0.9300 .
C33 C34 1.410(5) .
C33 C35 1.475(6) .
C34 C42 1.484(6) .
C35 O7 1.225(5) .
C35 C36 1.481(6) .
C36 C37 1.390(6) .
C36 C41 1.391(6) .
C37 C38 1.388(7) .
C37 H37A 0.9300 .
C38 C39 1.383(7) .
C38 H38A 0.9300 .
C39 C40 1.372(6) .
C39 H39A 0.9300 .
C40 C41 1.389(6) .
C40 H40A 0.9300 .
C41 C42 1.493(6) .
C42 O8 1.214(5) .
O6 Mn1 2.082(4) 2_646
O9 C43 1.170(15) .
O1W H1WB 0.8500 .
O1W H1WA 0.8501 .
C43 N1 1.314(13) .
C43 H43 0.9300 .
N1 C45 1.327(13) .
N1 C44 1.426(12) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
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
O1 C1 C2 C7 3.4(6) . .
O2 C1 C2 C7 -174.6(4) . .
O1 C1 C2 C3 -179.6(4) . .
O2 C1 C2 C3 2.4(6) . .
C7 C2 C3 C4 -0.3(6) . .
C1 C2 C3 C4 -177.3(4) . .
C2 C3 C4 C5 1.0(7) . .
C3 C4 C5 C6 0.2(7) . .
C4 C5 C6 C7 -2.1(6) . .
C4 C5 C6 C8 -177.0(4) . .
C3 C2 C7 C6 -1.6(6) . .
C1 C2 C7 C6 175.4(4) . .
C5 C6 C7 C2 2.8(6) . .
C8 C6 C7 C2 177.7(4) . .
C5 C6 C8 C9 80.3(5) . .
C7 C6 C8 C9 -94.5(5) . .
C5 C6 C8 C13 -99.4(5) . .
C7 C6 C8 C13 85.8(5) . .
C13 C8 C9 C10 0.0(7) . .
C6 C8 C9 C10 -179.7(5) . .
C8 C9 C10 C11 -0.9(8) . .
C9 C10 C11 C12 1.5(8) . .
C10 C11 C12 C13 -1.2(7) . .
C10 C11 C12 C14 -179.4(5) . .
C9 C8 C13 C12 0.2(6) . .
C6 C8 C13 C12 180.0(4) . .
C9 C8 C13 C21 -179.9(4) . .
C6 C8 C13 C21 -0.2(6) . .
C11 C12 C13 C8 0.4(6) . .
C14 C12 C13 C8 178.5(4) . .
C11 C12 C13 C21 -179.5(4) . .
C14 C12 C13 C21 -1.4(6) . .
C11 C12 C14 O3 -1.5(7) . .
C13 C12 C14 O3 -179.6(5) . .
C11 C12 C14 C15 179.5(4) . .
C13 C12 C14 C15 1.4(6) . .
O3 C14 C15 C20 -178.0(5) . .
C12 C14 C15 C20 1.0(6) . .
O3 C14 C15 C16 1.1(7) . .
C12 C14 C15 C16 -179.9(4) . .
C20 C15 C16 C17 0.5(7) . .
C14 C15 C16 C17 -178.5(5) . .
C15 C16 C17 C18 0.3(8) . .
C16 C17 C18 C19 -1.0(8) . .
C17 C18 C19 C20 0.9(8) . .
C18 C19 C20 C15 -0.1(7) . .
C18 C19 C20 C21 -178.4(4) . .
C16 C15 C20 C19 -0.6(6) . .
C14 C15 C20 C19 178.4(4) . .
C16 C15 C20 C21 177.6(4) . .
C14 C15 C20 C21 -3.3(6) . .
C19 C20 C21 O4 2.6(7) . .
C15 C20 C21 O4 -175.7(4) . .
C19 C20 C21 C13 -178.5(4) . .
C15 C20 C21 C13 3.2(6) . .
C8 C13 C21 O4 -1.8(7) . .
C12 C13 C21 O4 178.1(4) . .
C8 C13 C21 C20 179.3(4) . .
C12 C13 C21 C20 -0.8(6) . .
O6 C22 C23 C28 159.4(4) . .
O5 C22 C23 C28 -20.1(6) . .
O6 C22 C23 C24 -20.9(6) . .
O5 C22 C23 C24 159.6(4) . .
C28 C23 C24 C25 1.4(6) . .
C22 C23 C24 C25 -178.3(4) . .
C23 C24 C25 C26 -2.8(6) . .
C24 C25 C26 C27 0.8(6) . .
C25 C26 C27 C28 2.7(6) . .
C25 C26 C27 C29 177.5(4) . .
C26 C27 C28 C23 -4.1(6) . .
C29 C27 C28 C23 -178.9(4) . .
C24 C23 C28 C27 2.0(6) . .
C22 C23 C28 C27 -178.2(4) . .
C28 C27 C29 C30 78.4(5) . .
C26 C27 C29 C30 -96.3(5) . .
C28 C27 C29 C34 -98.8(5) . .
C26 C27 C29 C34 86.4(5) . .
C34 C29 C30 C31 -2.5(6) . .
C27 C29 C30 C31 -179.9(4) . .
C29 C30 C31 C32 2.4(7) . .
C30 C31 C32 C33 0.1(7) . .
C31 C32 C33 C34 -2.4(6) . .
C31 C32 C33 C35 175.8(4) . .
C30 C29 C34 C33 0.2(6) . .
C27 C29 C34 C33 177.4(4) . .
C30 C29 C34 C42 -179.3(4) . .
C27 C29 C34 C42 -2.1(6) . .
C32 C33 C34 C29 2.3(6) . .
C35 C33 C34 C29 -175.9(4) . .
C32 C33 C34 C42 -178.3(4) . .
C35 C33 C34 C42 3.5(6) . .
C32 C33 C35 O7 -1.2(6) . .
C34 C33 C35 O7 177.0(4) . .
C32 C33 C35 C36 -178.3(4) . .
C34 C33 C35 C36 0.0(6) . .
O7 C35 C36 C37 1.0(7) . .
C33 C35 C36 C37 178.1(4) . .
O7 C35 C36 C41 -177.8(4) . .
C33 C35 C36 C41 -0.7(6) . .
C41 C36 C37 C38 2.3(7) . .
C35 C36 C37 C38 -176.5(4) . .
C36 C37 C38 C39 -1.1(8) . .
C37 C38 C39 C40 -0.3(8) . .
C38 C39 C40 C41 0.5(7) . .
C39 C40 C41 C36 0.7(6) . .
C39 C40 C41 C42 179.6(4) . .
C37 C36 C41 C40 -2.1(6) . .
C35 C36 C41 C40 176.7(4) . .
C37 C36 C41 C42 179.0(4) . .
C35 C36 C41 C42 -2.2(6) . .
C29 C34 C42 O8 -7.8(7) . .
C33 C34 C42 O8 172.7(4) . .
C29 C34 C42 C41 173.2(4) . .
C33 C34 C42 C41 -6.2(6) . .
C40 C41 C42 O8 7.7(6) . .
C36 C41 C42 O8 -173.3(4) . .
C40 C41 C42 C34 -173.3(4) . .
C36 C41 C42 C34 5.6(6) . .
O2 C1 O1 Mn1 4.6(4) . .
C2 C1 O1 Mn1 -173.4(4) . .
O6 Mn1 O1 C1 -0.6(5) 2_646 .
O5 Mn1 O1 C1 -178.9(3) . .
O2 Mn1 O1 C1 -2.7(3) . .
O9 Mn1 O1 C1 92.1(3) . .
O1W Mn1 O1 C1 -95.5(3) . .
O1 C1 O2 Mn1 -5.1(5) . .
C2 C1 O2 Mn1 172.9(3) . .
O6 Mn1 O2 C1 -176.3(3) 2_646 .
O5 Mn1 O2 C1 9.5(4) . .
O9 Mn1 O2 C1 -85.2(3) . .
O1W Mn1 O2 C1 86.3(3) . .
O1 Mn1 O2 C1 2.7(3) . .
O6 C22 O5 Mn1 4.6(6) . .
C23 C22 O5 Mn1 -175.9(3) . .
O6 Mn1 O5 C22 9.3(4) 2_646 .
O2 Mn1 O5 C22 -177.2(3) . .
O9 Mn1 O5 C22 -80.8(3) . .
O1W Mn1 O5 C22 104.4(3) . .
O1 Mn1 O5 C22 -171.5(3) . .
O5 C22 O6 Mn1 -109.9(14) . 2_646
C23 C22 O6 Mn1 70.6(15) . 2_646
O6 Mn1 O9 C43 -172.2(17) 2_646 .
O5 Mn1 O9 C43 -55.1(17) . .
O2 Mn1 O9 C43 90.6(17) . .
O1W Mn1 O9 C43 -21(2) . .
O1 Mn1 O9 C43 34.6(17) . .
Mn1 O9 C43 N1 170.4(17) . .
O9 C43 N1 C45 177(2) . .
O9 C43 N1 C44 -9(4) . .
