#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215115.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_7215115
loop_
_publ_author_name
'Wen, Lili'
'Zhou, Li'
'Zhang, Bingguang'
'Meng, Xianggao'
'Qu, Hua'
'Li, Dongfeng'
_publ_section_title
;
 Multifunctional amino-decorated metal--organic frameworks:
 nonlinear-optic, ferroelectric, fluorescence sensing and photocatalytic
 properties
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              22603
_journal_paper_doi               10.1039/c2jm34349e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C26 H19 Mn N5 O4, 0.26(H0.40 O0.20)'
_chemical_formula_sum            'C26 H19.2 Mn N5 O4.1'
_chemical_formula_weight         522.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.326(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   34.569(3)
_cell_length_b                   17.656(2)
_cell_length_c                   20.504(2)
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.11
_cell_volume                     11880(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48525
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.8500
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         22713
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0570
_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)+(0.07P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                16911
_reflns_number_total             22713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34349e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'Cc '
_cod_original_formula_sum        'C26 H19.20 Mn N5 O4.10'
_cod_database_code               7215115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C1 C 0.56140(12) 0.0219(2) -0.15768(19) 0.0362(9) Uani 1 1 d .
C2 C 0.52395(13) 0.0071(2) -0.2088(2) 0.0440(11) Uani 1 1 d .
C3 C 0.52358(13) -0.0067(2) -0.2754(2) 0.0384(9) Uani 1 1 d .
H3 H 0.4989 -0.0153 -0.3096 0.046 Uiso 1 1 calc R
C4 C 0.56023(14) -0.0079(3) -0.2921(2) 0.0472(11) Uani 1 1 d .
C5 C 0.59763(13) 0.0077(2) -0.2396(2) 0.0382(9) Uani 1 1 d .
H5 H 0.6221 0.0083 -0.2494 0.046 Uiso 1 1 calc R
C6 C 0.59660(13) 0.0219(2) -0.1741(2) 0.0425(10) Uani 1 1 d .
H6 H 0.6210 0.0320 -0.1396 0.051 Uiso 1 1 calc R
C7 C 0.56182(12) 0.0471(2) -0.0870(2) 0.0351(8) Uani 1 1 d .
C8 C 0.55986(13) -0.0318(2) -0.36162(19) 0.0393(9) Uani 1 1 d .
C9 C 0.64195(14) 0.1650(3) 0.1175(2) 0.0445(10) Uani 1 1 d .
H9 H 0.6560 0.1202 0.1172 0.053 Uiso 1 1 calc R
C10 C 0.59188(14) 0.2520(3) 0.1067(2) 0.0582(13) Uani 1 1 d .
H10 H 0.5661 0.2733 0.0977 0.070 Uiso 1 1 calc R
C11 C 0.62737(12) 0.2906(3) 0.1344(2) 0.0491(11) Uani 1 1 d .
H11 H 0.6303 0.3417 0.1457 0.059 Uiso 1 1 calc R
C12 C 0.69976(13) 0.2492(3) 0.1770(2) 0.0427(10) Uani 1 1 d .
C13 C 0.71576(13) 0.3205(3) 0.1988(2) 0.0449(10) Uani 1 1 d .
H13 H 0.6992 0.3631 0.1866 0.054 Uiso 1 1 calc R
C14 C 0.75625(13) 0.3284(3) 0.2386(2) 0.0439(10) Uani 1 1 d .
H14 H 0.7668 0.3761 0.2534 0.053 Uiso 1 1 calc R
C15 C 0.78104(12) 0.2646(3) 0.2562(2) 0.0508(11) Uani 1 1 d .
C16 C 0.76505(14) 0.1928(3) 0.2350(3) 0.0528(11) Uani 1 1 d .
H16 H 0.7816 0.1502 0.2470 0.063 Uiso 1 1 calc R
C17 C 0.72445(15) 0.1851(3) 0.1958(2) 0.0567(13) Uani 1 1 d .
H17 H 0.7137 0.1373 0.1821 0.068 Uiso 1 1 calc R
C18 C 0.82465(12) 0.2744(2) 0.2949(2) 0.0437(10) Uani 1 1 d .
C19 C 0.84821(12) 0.3406(2) 0.3021(2) 0.0406(9) Uani 1 1 d .
H19 H 0.8370 0.3841 0.2778 0.049 Uiso 1 1 calc R
C20 C 0.88840(12) 0.3411(3) 0.3459(2) 0.0449(10) Uani 1 1 d .
H20 H 0.9039 0.3852 0.3521 0.054 Uiso 1 1 calc R
C21 C 0.90499(14) 0.2751(3) 0.3800(2) 0.0510(11) Uani 1 1 d .
C22 C 0.88404(14) 0.2079(3) 0.3710(2) 0.0514(12) Uani 1 1 d .
H22 H 0.8964 0.1627 0.3898 0.062 Uiso 1 1 calc R
C23 C 0.84460(13) 0.2113(2) 0.3333(2) 0.0454(10) Uani 1 1 d .
H23 H 0.8290 0.1682 0.3324 0.055 Uiso 1 1 calc R
C24 C 0.96766(14) 0.3425(3) 0.4542(3) 0.0553(12) Uani 1 1 d .
H24 H 0.9569 0.3912 0.4508 0.066 Uiso 1 1 calc R
C25 C 0.97464(14) 0.2190(3) 0.4407(2) 0.0491(11) Uani 1 1 d .
H25 H 0.9686 0.1688 0.4279 0.059 Uiso 1 1 calc R
C26 C 1.01100(14) 0.2441(3) 0.4769(2) 0.0500(11) Uani 1 1 d .
H26 H 1.0346 0.2150 0.4911 0.060 Uiso 1 1 calc R
C27 C 0.41903(13) 0.4906(2) -0.1002(2) 0.0406(10) Uani 1 1 d .
C28 C 0.38277(13) 0.5086(3) -0.1541(2) 0.0464(11) Uani 1 1 d .
C29 C 0.38449(12) 0.5246(2) -0.2188(2) 0.0381(9) Uani 1 1 d .
H29 H 0.3605 0.5354 -0.2539 0.046 Uiso 1 1 calc R
C30 C 0.42117(12) 0.5250(2) -0.23303(19) 0.0331(8) Uani 1 1 d .
C31 C 0.45714(13) 0.5084(2) -0.17974(19) 0.0391(9) Uani 1 1 d .
H31 H 0.4820 0.5086 -0.1885 0.047 Uiso 1 1 calc R
C32 C 0.45609(12) 0.4917(2) -0.11361(19) 0.0387(9) Uani 1 1 d .
H32 H 0.4801 0.4813 -0.0786 0.046 Uiso 1 1 calc R
C33 C 0.41873(13) 0.4665(3) -0.0335(2) 0.0474(11) Uani 1 1 d .
C34 C 0.42296(12) 0.5407(3) -0.3031(2) 0.0424(10) Uani 1 1 d .
C35 C 0.50550(15) 0.3395(3) 0.1562(2) 0.0544(13) Uani 1 1 d .
H35 H 0.5152 0.3877 0.1710 0.065 Uiso 1 1 calc R
C36 C 0.46308(15) 0.2416(3) 0.1037(2) 0.0479(11) Uani 1 1 d .
H36 H 0.4406 0.2137 0.0783 0.058 Uiso 1 1 calc R
C37 C 0.50362(13) 0.2133(2) 0.13522(19) 0.0417(10) Uani 1 1 d .
H37 H 0.5116 0.1631 0.1346 0.050 Uiso 1 1 calc R
C38 C 0.57104(14) 0.2743(3) 0.2075(2) 0.0453(10) Uani 1 1 d .
C39 C 0.59350(14) 0.2103(3) 0.2043(2) 0.0536(12) Uani 1 1 d .
H39 H 0.5803 0.1667 0.1832 0.064 Uiso 1 1 calc R
C40 C 0.63318(14) 0.2109(3) 0.2309(3) 0.0603(14) Uani 1 1 d .
H40 H 0.6472 0.1682 0.2239 0.072 Uiso 1 1 calc R
C41 C 0.65672(11) 0.2712(2) 0.2696(2) 0.0415(10) Uani 1 1 d .
C42 C 0.63429(13) 0.3383(3) 0.2697(2) 0.0485(11) Uani 1 1 d .
H42 H 0.6477 0.3820 0.2901 0.058 Uiso 1 1 calc R
C43 C 0.59313(13) 0.3390(3) 0.2400(2) 0.0523(13) Uani 1 1 d .
H43 H 0.5790 0.3835 0.2411 0.063 Uiso 1 1 calc R
C44 C 0.69784(13) 0.2547(3) 0.3110(2) 0.0511(11) Uani 1 1 d .
C45 C 0.70947(14) 0.1798(3) 0.3295(3) 0.0547(12) Uani 1 1 d .
H45 H 0.6928 0.1397 0.3081 0.066 Uiso 1 1 calc R
C46 C 0.74605(13) 0.1665(3) 0.3801(2) 0.0463(11) Uani 1 1 d .
H46 H 0.7541 0.1169 0.3926 0.056 Uiso 1 1 calc R
C47 C 0.77093(14) 0.2255(3) 0.4124(2) 0.0479(11) Uani 1 1 d .
C48 C 0.75941(13) 0.2993(3) 0.3929(2) 0.0484(11) Uani 1 1 d .
H48 H 0.7763 0.3391 0.4140 0.058 Uiso 1 1 calc R
C49 C 0.72291(14) 0.3143(3) 0.3420(2) 0.0529(12) Uani 1 1 d .
H49 H 0.7153 0.3639 0.3289 0.063 Uiso 1 1 calc R
C50 C 0.82668(14) 0.1540(3) 0.4889(2) 0.0488(11) Uani 1 1 d .
H50 H 0.8182 0.1087 0.4657 0.059 Uiso 1 1 calc R
C51 C 0.82904(12) 0.2779(2) 0.51823(18) 0.0373(9) Uani 1 1 d .
H51 H 0.8231 0.3292 0.5180 0.045 Uiso 1 1 calc R
C52 C 0.86332(14) 0.2417(2) 0.5657(2) 0.0462(10) Uani 1 1 d .
H52 H 0.8829 0.2639 0.6028 0.055 Uiso 1 1 calc R
C53 C 0.38287(13) 0.0184(2) 0.0660(2) 0.0384(9) Uani 1 1 d .
C54 C 0.34741(13) 0.0044(2) 0.01517(19) 0.0378(9) Uani 1 1 d .
C55 C 0.34740(14) -0.0105(2) -0.0524(2) 0.0412(10) Uani 1 1 d .
H55 H 0.3231 -0.0203 -0.0870 0.049 Uiso 1 1 calc R
C56 C 0.38351(13) -0.0105(2) -0.0665(2) 0.0386(9) Uani 1 1 d .
C57 C 0.42019(13) -0.0009(2) -0.0135(2) 0.0411(10) Uani 1 1 d .
H57 H 0.4447 -0.0060 -0.0227 0.049 Uiso 1 1 calc R
C58 C 0.42051(13) 0.0161(2) 0.0525(2) 0.0390(9) Uani 1 1 d .
H58 H 0.4449 0.0257 0.0871 0.047 Uiso 1 1 calc R
C59 C 0.38304(13) 0.0430(2) 0.1369(2) 0.0407(9) Uani 1 1 d .
C60 C 0.38530(13) -0.0314(3) -0.1364(2) 0.0432(10) Uani 1 1 d .
C61 C 0.47247(12) 0.1639(2) 0.3512(2) 0.0367(9) Uani 1 1 d .
H61 H 0.4770 0.1227 0.3809 0.044 Uiso 1 1 calc R
C62 C 0.44353(13) 0.2491(2) 0.2658(2) 0.0391(9) Uani 1 1 d .
H62 H 0.4246 0.2731 0.2291 0.047 Uiso 1 1 calc R
C63 C 0.48140(12) 0.2757(2) 0.2993(2) 0.0424(10) Uani 1 1 d .
H63 H 0.4931 0.3196 0.2888 0.051 Uiso 1 1 calc R
C64 C 0.54314(13) 0.2288(2) 0.3997(2) 0.0420(10) Uani 1 1 d .
C65 C 0.56109(13) 0.1676(2) 0.4408(2) 0.0420(10) Uani 1 1 d .
H65 H 0.5465 0.1230 0.4389 0.050 Uiso 1 1 calc R
C66 C 0.60087(14) 0.1731(2) 0.4847(2) 0.0501(12) Uani 1 1 d .
H66 H 0.6129 0.1322 0.5121 0.060 Uiso 1 1 calc R
C67 C 0.62271(14) 0.2398(2) 0.4875(2) 0.0498(12) Uani 1 1 d .
C68 C 0.60477(15) 0.3010(3) 0.4464(2) 0.0549(13) Uani 1 1 d .
H68 H 0.6194 0.3456 0.4483 0.066 Uiso 1 1 calc R
C69 C 0.56498(12) 0.2955(2) 0.4026(2) 0.0405(9) Uani 1 1 d .
H69 H 0.5530 0.3364 0.3751 0.049 Uiso 1 1 calc R
C70 C 0.66526(15) 0.2552(3) 0.5303(2) 0.0510(11) Uani 1 1 d .
C71 C 0.68797(14) 0.1915(3) 0.5414(2) 0.0487(11) Uani 1 1 d .
H71 H 0.6767 0.1479 0.5175 0.058 Uiso 1 1 calc R
C72 C 0.72747(14) 0.1877(3) 0.5869(2) 0.0504(11) Uani 1 1 d .
H72 H 0.7418 0.1424 0.5964 0.060 Uiso 1 1 calc R
C73 C 0.74439(13) 0.2562(2) 0.6174(2) 0.0464(10) Uani 1 1 d .
C74 C 0.72288(12) 0.3219(2) 0.6048(2) 0.0432(10) Uani 1 1 d .
H74 H 0.7353 0.3663 0.6255 0.052 Uiso 1 1 calc R
C75 C 0.68306(12) 0.3244(3) 0.5623(2) 0.0459(10) Uani 1 1 d .
H75 H 0.6683 0.3694 0.5547 0.055 Uiso 1 1 calc R
C76 C 0.81113(12) 0.3160(2) 0.6835(2) 0.0408(9) Uani 1 1 d .
H76 H 0.8023 0.3647 0.6687 0.049 Uiso 1 1 calc R
C77 C 0.81284(12) 0.1899(2) 0.6996(2) 0.0394(9) Uani 1 1 d .
H77 H 0.8052 0.1393 0.6981 0.047 Uiso 1 1 calc R
C78 C 0.85079(11) 0.2183(2) 0.73672(19) 0.0349(8) Uani 1 1 d .
H78 H 0.8728 0.1897 0.7628 0.042 Uiso 1 1 calc R
C79 C 0.09848(13) 0.0139(2) 0.17730(19) 0.0381(9) Uani 1 1 d .
C80 C 0.06335(11) -0.0030(2) 0.12494(19) 0.0322(8) Uani 1 1 d .
C81 C 0.06471(11) -0.0179(2) 0.05660(19) 0.0339(8) Uani 1 1 d .
H81 H 0.0407 -0.0267 0.0210 0.041 Uiso 1 1 calc R
C82 C 0.10137(12) -0.0189(3) 0.0443(2) 0.0405(10) Uani 1 1 d .
C83 C 0.13672(12) -0.0044(2) 0.09731(19) 0.0404(10) Uani 1 1 d .
H83 H 0.1616 -0.0059 0.0889 0.049 Uiso 1 1 calc R
C84 C 0.13587(12) 0.0125(2) 0.1634(2) 0.0417(10) Uani 1 1 d .
H84 H 0.1600 0.0229 0.1983 0.050 Uiso 1 1 calc R
C85 C 0.09710(12) 0.0327(2) 0.2434(2) 0.0381(9) Uani 1 1 d .
C86 C 0.10181(13) -0.0342(2) -0.02683(19) 0.0402(10) Uani 1 1 d .
C87 C 0.18532(12) 0.1546(2) 0.4327(2) 0.0407(9) Uani 1 1 d .
H87 H 0.1969 0.1110 0.4214 0.049 Uiso 1 1 calc R
C88 C 0.13809(14) 0.2431(3) 0.4377(2) 0.0476(10) Uani 1 1 d .
H88 H 0.1136 0.2685 0.4311 0.057 Uiso 1 1 calc R
C89 C 0.17750(13) 0.2694(3) 0.4765(2) 0.0452(10) Uani 1 1 d .
H89 H 0.1833 0.3152 0.4999 0.054 Uiso 1 1 calc R
C90 C 0.24886(14) 0.2209(3) 0.5162(2) 0.0492(11) Uani 1 1 d .
C91 C 0.26521(15) 0.2913(3) 0.5414(2) 0.0538(12) Uani 1 1 d .
H91 H 0.2485 0.3338 0.5342 0.065 Uiso 1 1 calc R
C92 C 0.30612(14) 0.2978(3) 0.5768(2) 0.0499(11) Uani 1 1 d .
H92 H 0.3168 0.3448 0.5937 0.060 Uiso 1 1 calc R
C93 C 0.33165(12) 0.2349(2) 0.5877(2) 0.0423(10) Uani 1 1 d .
C94 C 0.31537(14) 0.1647(2) 0.5623(2) 0.0468(11) Uani 1 1 d .
H94 H 0.3322 0.1223 0.5692 0.056 Uiso 1 1 calc R
C95 C 0.27406(13) 0.1580(2) 0.5268(2) 0.0437(10) Uani 1 1 d .
H95 H 0.2633 0.1110 0.5100 0.052 Uiso 1 1 calc R
C96 C 0.37609(13) 0.2435(2) 0.6273(2) 0.0428(10) Uani 1 1 d .
C97 C 0.39702(13) 0.3135(2) 0.6356(2) 0.0431(10) Uani 1 1 d .
H97 H 0.3835 0.3572 0.6154 0.052 Uiso 1 1 calc R
C98 C 0.43793(14) 0.3162(3) 0.6742(2) 0.0549(12) Uani 1 1 d .
H98 H 0.4516 0.3624 0.6804 0.066 Uiso 1 1 calc R
C99 C 0.45848(14) 0.2526(3) 0.7031(2) 0.0523(11) Uani 1 1 d .
C100 C 0.43823(12) 0.1838(2) 0.6973(2) 0.0417(10) Uani 1 1 d .
H100 H 0.4521 0.1407 0.7185 0.050 Uiso 1 1 calc R
C101 C 0.39744(13) 0.1798(2) 0.6601(2) 0.0404(10) Uani 1 1 d .
H101 H 0.3839 0.1338 0.6567 0.048 Uiso 1 1 calc R
C102 C 0.52109(14) 0.3178(2) 0.7678(2) 0.0415(10) Uani 1 1 d .
H102 H 0.5096 0.3659 0.7633 0.050 Uiso 1 1 calc R
C103 C 0.52878(12) 0.1896(2) 0.75692(18) 0.0353(9) Uani 1 1 d .
H103 H 0.5233 0.1392 0.7441 0.042 Uiso 1 1 calc R
C104 C 0.56666(14) 0.2208(3) 0.7985(2) 0.0457(10) Uani 1 1 d .
H104 H 0.5905 0.1935 0.8180 0.055 Uiso 1 1 calc R
C105 C 0.24267(12) 0.5121(3) 0.6203(2) 0.0425(10) Uani 1 1 d .
C106 C 0.20469(13) 0.5005(3) 0.5690(2) 0.0439(10) Uani 1 1 d .
C107 C 0.20518(13) 0.4890(2) 0.5027(2) 0.0406(10) Uani 1 1 d .
H107 H 0.1808 0.4803 0.4678 0.049 Uiso 1 1 calc R
C108 C 0.24124(12) 0.4902(2) 0.4876(2) 0.0372(9) Uani 1 1 d .
C109 C 0.27746(14) 0.5021(3) 0.5374(2) 0.0434(10) Uani 1 1 d .
H109 H 0.3015 0.5035 0.5262 0.052 Uiso 1 1 calc R
C110 C 0.27840(13) 0.5120(3) 0.6050(2) 0.0421(10) Uani 1 1 d .
H110 H 0.3031 0.5186 0.6396 0.051 Uiso 1 1 calc R
C111 C 0.24190(12) 0.5274(2) 0.6922(2) 0.0382(9) Uani 1 1 d .
C112 C 0.24115(14) 0.4753(3) 0.4165(2) 0.0473(11) Uani 1 1 d .
C113 C 0.32852(12) 0.6522(3) 0.90498(19) 0.0415(10) Uani 1 1 d .
H113 H 0.3344 0.6059 0.9276 0.050 Uiso 1 1 calc R
C114 C 0.29503(13) 0.7453(3) 0.8321(2) 0.0453(11) Uani 1 1 d .
H114 H 0.2756 0.7713 0.7975 0.054 Uiso 1 1 calc R
C115 C 0.33244(13) 0.7763(2) 0.8779(2) 0.0396(9) Uani 1 1 d .
H115 H 0.3412 0.8262 0.8789 0.048 Uiso 1 1 calc R
C116 C 0.39349(11) 0.7225(2) 0.9646(2) 0.0412(10) Uani 1 1 d .
C117 C 0.40615(11) 0.7920(2) 1.0002(2) 0.0409(10) Uani 1 1 d .
H117 H 0.3885 0.8330 0.9941 0.049 Uiso 1 1 calc R
C118 C 0.44430(12) 0.7960(2) 1.0425(2) 0.0439(10) Uani 1 1 d .
H118 H 0.4529 0.8410 1.0662 0.053 Uiso 1 1 calc R
C119 C 0.47255(13) 0.7350(3) 1.0534(2) 0.0439(10) Uani 1 1 d .
C120 C 0.45974(13) 0.6666(3) 1.0189(2) 0.0457(11) Uani 1 1 d .
H120 H 0.4775 0.6259 1.0243 0.055 Uiso 1 1 calc R
C121 C 0.41970(13) 0.6615(2) 0.9764(2) 0.0406(9) Uani 1 1 d .
H121 H 0.4103 0.6155 0.9552 0.049 Uiso 1 1 calc R
C122 C 0.51517(12) 0.7438(2) 1.10043(19) 0.0396(9) Uani 1 1 d .
C123 C 0.52968(13) 0.8154(3) 1.1251(2) 0.0446(11) Uani 1 1 d .
H123 H 0.5124 0.8571 1.1138 0.053 Uiso 1 1 calc R
C124 C 0.57005(12) 0.8245(2) 1.1667(2) 0.0391(9) Uani 1 1 d .
H124 H 0.5798 0.8723 1.1827 0.047 Uiso 1 1 calc R
C125 C 0.59566(12) 0.7620(2) 1.1843(2) 0.0388(9) Uani 1 1 d .
C126 C 0.58116(14) 0.6911(3) 1.1600(2) 0.0574(13) Uani 1 1 d .
H126 H 0.5983 0.6493 1.1718 0.069 Uiso 1 1 calc R
C127 C 0.54124(13) 0.6817(3) 1.1183(2) 0.0454(10) Uani 1 1 d .
H127 H 0.5318 0.6337 1.1022 0.054 Uiso 1 1 calc R
C128 C 0.65794(13) 0.8392(3) 1.2360(2) 0.0475(11) Uani 1 1 d .
H128 H 0.6489 0.8855 1.2152 0.057 Uiso 1 1 calc R
C129 C 0.66001(14) 0.7130(3) 1.2650(3) 0.0570(13) Uani 1 1 d .
H129 H 0.6528 0.6623 1.2651 0.068 Uiso 1 1 calc R
C130 C 0.69803(14) 0.7469(3) 1.3060(2) 0.0497(11) Uani 1 1 d .
H130 H 0.7191 0.7228 1.3392 0.060 Uiso 1 1 calc R
Mn1 Mn 0.55735(3) 0.10402(4) 0.02374(4) 0.04342(18) Uani 1 1 d .
Mn2 Mn 0.41581(3) 0.39911(4) 0.07705(4) 0.04003(16) Uani 1 1 d .
Mn3 Mn 0.38421(3) 0.10253(4) 0.24978(4) 0.03899(16) Uani 1 1 d .
Mn4 Mn 0.09279(2) 0.10245(4) 0.35211(4) 0.03360(14) Uani 1 1 d .
Mn5 Mn 0.24454(2) 0.59183(3) 0.80604(4) 0.03630(14) Uani 1 1 d .
N1 N 0.48616(11) 0.0085(2) -0.2006(2) 0.0471(9) Uani 1 1 d .
H1A H 0.4648 0.0012 -0.2354 0.057 Uiso 1 1 calc R
H1B H 0.4838 0.0168 -0.1607 0.057 Uiso 1 1 calc R
N2 N 0.59916(12) 0.1740(2) 0.0931(2) 0.0528(10) Uani 1 1 d .
N3 N 0.65973(11) 0.2357(2) 0.14250(18) 0.0391(8) Uani 1 1 d .
N4 N 0.94610(13) 0.2792(2) 0.4241(2) 0.0538(10) Uani 1 1 d .
N5 N 1.00839(13) 0.3234(3) 0.4908(2) 0.0560(11) Uani 1 1 d .
N6 N 0.34418(11) 0.50283(19) -0.14757(17) 0.0412(8) Uani 1 1 d .
H6A H 0.3230 0.5091 -0.1829 0.049 Uiso 1 1 calc R
H6B H 0.3414 0.4929 -0.1082 0.049 Uiso 1 1 calc R
N7 N 0.46381(11) 0.3198(2) 0.11865(17) 0.0391(8) Uani 1 1 d .
N8 N 0.52872(13) 0.2721(2) 0.1664(2) 0.0537(10) Uani 1 1 d .
N9 N 0.80595(12) 0.2250(2) 0.47245(19) 0.0462(9) Uani 1 1 d .
N10 N 0.86142(12) 0.1636(2) 0.54461(19) 0.0473(9) Uani 1 1 d .
N11 N 0.30827(11) 0.0064(2) 0.01562(19) 0.0466(9) Uani 1 1 d .
H11B H 0.3042 0.0182 0.0556 0.056 Uiso 1 1 d R
H11A H 0.2861 -0.0035 -0.0206 0.056 Uiso 1 1 d R
N12 N 0.43687(12) 0.1768(2) 0.29579(18) 0.0443(9) Uani 1 1 d .
N13 N 0.50015(12) 0.22375(18) 0.35424(17) 0.0398(8) Uani 1 1 d .
N14 N 0.78772(10) 0.2488(2) 0.66492(19) 0.0428(9) Uani 1 1 d .
N15 N 0.85038(11) 0.2966(2) 0.72845(18) 0.0426(8) Uani 1 1 d .
N16 N 0.02510(10) 0.00057(16) 0.13207(18) 0.0354(8) Uani 1 1 d .
H16A H 0.0223 0.0139 0.1707 0.042 Uiso 1 1 calc R
H16B H 0.0040 -0.0105 0.0979 0.042 Uiso 1 1 calc R
N17 N 0.14319(10) 0.1717(2) 0.41125(18) 0.0377(8) Uani 1 1 d .
N18 N 0.20673(12) 0.2135(2) 0.47337(19) 0.0448(9) Uani 1 1 d .
N19 N 0.50152(12) 0.2511(2) 0.73954(17) 0.0513(10) Uani 1 1 d .
N20 N 0.56210(11) 0.29832(19) 0.80487(17) 0.0360(7) Uani 1 1 d .
N21 N 0.16767(11) 0.4954(2) 0.5779(2) 0.0447(8) Uani 1 1 d .
H21A H 0.1465 0.4855 0.5435 0.054 Uiso 1 1 calc R
H21B H 0.1653 0.5020 0.6180 0.054 Uiso 1 1 calc R
N22 N 0.29348(11) 0.6687(2) 0.84959(19) 0.0391(8) Uani 1 1 d .
N23 N 0.35307(10) 0.7172(2) 0.92047(19) 0.0406(8) Uani 1 1 d .
N24 N 0.63592(12) 0.7714(2) 1.2247(2) 0.0506(10) Uani 1 1 d .
N25 N 0.69683(12) 0.8247(2) 1.2854(2) 0.0544(11) Uani 1 1 d .
O1 O 0.59162(10) 0.08098(19) -0.04865(16) 0.0488(8) Uani 1 1 d .
O2 O 0.53016(9) 0.02999(17) -0.07318(16) 0.0400(7) Uani 1 1 d .
O3 O 0.52891(9) -0.05785(18) -0.40223(16) 0.0432(7) Uani 1 1 d .
O4 O 0.59078(10) -0.02770(18) -0.38105(16) 0.0442(7) Uani 1 1 d .
O5 O 0.45043(9) 0.44504(19) 0.01087(15) 0.0420(7) Uani 1 1 d .
O6 O 0.38757(9) 0.46876(17) -0.01711(15) 0.0405(7) Uani 1 1 d .
O7 O 0.39133(9) 0.56813(17) -0.34252(14) 0.0368(7) Uani 1 1 d .
O8 O 0.45057(10) 0.52591(19) -0.32602(17) 0.0464(8) Uani 1 1 d .
O9 O 0.41454(9) 0.07034(17) 0.18058(15) 0.0401(7) Uani 1 1 d .
O10 O 0.35187(9) 0.03243(17) 0.15094(14) 0.0403(7) Uani 1 1 d .
O11 O 0.35299(9) -0.05636(17) -0.17642(15) 0.0393(7) Uani 1 1 d .
O12 O 0.41440(9) -0.02951(16) -0.16039(15) 0.0387(7) Uani 1 1 d .
O13 O 0.12918(8) 0.05584(16) 0.28935(13) 0.0318(6) Uani 1 1 d .
O14 O 0.06629(9) 0.02997(18) 0.26165(15) 0.0431(7) Uani 1 1 d .
O15 O 0.06995(9) -0.06283(17) -0.06647(14) 0.0367(6) Uani 1 1 d .
O16 O 0.13017(9) -0.02166(17) -0.04928(14) 0.0408(7) Uani 1 1 d .
O17 O 0.27355(9) 0.54658(18) 0.73514(15) 0.0423(7) Uani 1 1 d .
O18 O 0.21058(9) 0.51694(18) 0.70964(16) 0.0429(7) Uani 1 1 d .
O19 O 0.20791(9) 0.45102(17) 0.37581(14) 0.0379(7) Uani 1 1 d .
O20 O 0.26940(11) 0.4822(2) 0.39249(18) 0.0547(9) Uani 1 1 d .
O1W O 0.7194(3) 0.4941(5) 0.4848(5) 0.039(2) Uani 0.30 1 d P
H1X H 0.7070 0.4708 0.4479 0.047 Uiso 0.30 1 d PR
H1Y H 0.7046 0.4948 0.5109 0.047 Uiso 0.30 1 d PR
O2W O 0.2711(4) 0.9698(8) 0.7600(7) 0.044(3) Uani 0.20 1 d P
H2X H 0.2578 0.9997 0.7284 0.052 Uiso 0.20 1 d PR
H2Y H 0.2553 0.9356 0.7661 0.052 Uiso 0.20 1 d PR
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'
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'
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
C6 C1 C2 120.0(4) . .
C6 C1 C7 119.8(4) . .
C2 C1 C7 119.8(3) . .
N1 C2 C3 114.3(3) . .
N1 C2 C1 126.4(3) . .
C3 C2 C1 119.2(4) . .
C2 C3 C4 120.8(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 118.9(4) . .
C3 C4 C8 120.0(4) . .
C5 C4 C8 120.8(4) . .
C6 C5 C4 118.4(4) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C1 C6 C5 122.7(4) . .
C1 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
O1 C7 O2 125.8(3) . .
O1 C7 C1 120.5(3) . .
O2 C7 C1 113.6(3) . .
O1 C7 Mn1 60.70(16) . .
O2 C7 Mn1 65.66(16) . .
C1 C7 Mn1 172.6(3) . .
O3 C8 O4 117.2(3) . .
O3 C8 C4 120.3(4) . .
O4 C8 C4 122.5(4) . .
N2 C9 N3 108.5(3) . .
N2 C9 H9 125.8 . .
N3 C9 H9 125.8 . .
C11 C10 N2 111.7(4) . .
C11 C10 H10 124.2 . .
N2 C10 H10 124.2 . .
C10 C11 N3 106.0(4) . .
C10 C11 H11 127.0 . .
N3 C11 H11 127.0 . .
N3 C12 C13 124.2(4) . .
N3 C12 C17 115.8(4) . .
C13 C12 C17 119.8(4) . .
C14 C13 C12 120.4(4) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.7(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 120.2(4) . .
C14 C15 C18 119.1(4) . .
C16 C15 C18 120.7(4) . .
C17 C16 C15 119.8(4) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C12 120.1(4) . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
C19 C18 C23 115.6(4) . .
C19 C18 C15 127.9(4) . .
C23 C18 C15 116.3(4) . .
C20 C19 C18 119.9(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 119.2(4) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C22 C21 C20 122.8(4) . .
C22 C21 N4 120.5(4) . .
C20 C21 N4 116.6(4) . .
C23 C22 C21 115.9(4) . .
C23 C22 H22 122.1 . .
C21 C22 H22 122.1 . .
C22 C23 C18 125.9(4) . .
C22 C23 H23 117.0 . .
C18 C23 H23 117.0 . .
N4 C24 N5 110.7(3) . .
N4 C24 H24 124.7 . .
N5 C24 H24 124.7 . .
C26 C25 N4 110.6(4) . .
C26 C25 H25 124.7 . .
N4 C25 H25 124.7 . .
C25 C26 N5 109.3(4) . .
C25 C26 H26 125.4 . .
N5 C26 H26 125.4 . .
C32 C27 C28 119.0(4) . .
C32 C27 C33 118.3(4) . .
C28 C27 C33 122.5(4) . .
C29 C28 N6 116.3(4) . .
C29 C28 C27 120.0(4) . .
N6 C28 C27 123.3(3) . .
C28 C29 C30 121.5(4) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C31 118.7(4) . .
C29 C30 C34 121.5(4) . .
C31 C30 C34 119.7(4) . .
C32 C31 C30 120.8(4) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C27 C32 C31 120.0(4) . .
C27 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
O6 C33 O5 117.2(3) . .
O6 C33 C27 121.5(4) . .
O5 C33 C27 121.3(4) . .
O6 C33 Mn2 59.69(17) . .
O5 C33 Mn2 59.14(17) . .
C27 C33 Mn2 169.7(3) . .
O8 C34 O7 118.1(3) . .
O8 C34 C30 127.6(3) . .
O7 C34 C30 114.1(3) . .
O8 C34 Mn2 65.09(18) . 2_564
O7 C34 Mn2 54.82(16) . 2_564
C30 C34 Mn2 164.8(3) . 2_564
N8 C35 N7 107.5(3) . .
N8 C35 H35 126.2 . .
N7 C35 H35 126.2 . .
N7 C36 C37 107.1(3) . .
N7 C36 H36 126.4 . .
C37 C36 H36 126.4 . .
N8 C37 C36 109.2(3) . .
N8 C37 H37 125.4 . .
C36 C37 H37 125.4 . .
C39 C38 C43 116.9(4) . .
C39 C38 N8 115.6(4) . .
C43 C38 N8 126.4(3) . .
C40 C39 C38 120.3(4) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 125.5(5) . .
C39 C40 H40 117.3 . .
C41 C40 H40 117.3 . .
C42 C41 C40 114.2(4) . .
C42 C41 C44 127.5(4) . .
C40 C41 C44 117.6(4) . .
C43 C42 C41 120.1(4) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C38 122.4(4) . .
C42 C43 H43 118.8 . .
C38 C43 H43 118.8 . .
C49 C44 C45 120.6(4) . .
C49 C44 C41 118.5(4) . .
C45 C44 C41 119.9(4) . .
C46 C45 C44 118.8(4) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C47 C46 C45 121.2(5) . .
C47 C46 H46 119.4 . .
C45 C46 H46 119.4 . .
C46 C47 C48 119.5(4) . .
C46 C47 N9 129.8(4) . .
C48 C47 N9 110.1(3) . .
C47 C48 C49 120.5(4) . .
C47 C48 H48 119.7 . .
C49 C48 H48 119.7 . .
C44 C49 C48 119.4(5) . .
C44 C49 H49 120.3 . .
C48 C49 H49 120.3 . .
N10 C50 N9 109.2(3) . .
N10 C50 H50 125.4 . .
N9 C50 H50 125.4 . .
N9 C51 C52 109.8(3) . .
N9 C51 H51 125.1 . .
C52 C51 H51 125.1 . .
C51 C52 N10 105.9(3) . .
C51 C52 H52 127.1 . .
N10 C52 H52 127.1 . .
C54 C53 C58 120.6(4) . .
C54 C53 C59 121.2(4) . .
C58 C53 C59 118.0(4) . .
N11 C54 C53 130.6(3) . .
N11 C54 C55 108.6(3) . .
C53 C54 C55 120.6(4) . .
C56 C55 C54 119.3(4) . .
C56 C55 H55 120.3 . .
C54 C55 H55 120.3 . .
C55 C56 C57 120.0(4) . .
C55 C56 C60 121.1(4) . .
C57 C56 C60 118.3(4) . .
C58 C57 C56 120.9(4) . .
C58 C57 H57 119.5 . .
C56 C57 H57 119.5 . .
C57 C58 C53 118.2(4) . .
C57 C58 H58 120.9 . .
C53 C58 H58 120.9 . .
O10 C59 O9 121.3(3) . .
O10 C59 C53 116.6(3) . .
O9 C59 C53 122.0(3) . .
O10 C59 Mn3 66.84(19) . .
O9 C59 Mn3 55.41(16) . .
C53 C59 Mn3 172.1(3) . .
O11 C60 O12 114.7(3) . .
O11 C60 C56 114.9(3) . .
O12 C60 C56 130.4(4) . .
N12 C61 N13 108.8(3) . .
N12 C61 H61 125.6 . .
N13 C61 H61 125.6 . .
C63 C62 N12 110.0(3) . .
C63 C62 H62 125.0 . .
N12 C62 H62 125.0 . .
C62 C63 N13 107.5(3) . .
C62 C63 H63 126.2 . .
N13 C63 H63 126.2 . .
C65 C64 C69 120.0(4) . .
C65 C64 N13 120.0(3) . .
C69 C64 N13 119.9(3) . .
C66 C65 C64 120.0(4) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C67 120.0(4) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 120.0(4) . .
C68 C67 C70 112.8(4) . .
C66 C67 C70 127.2(4) . .
C67 C68 C69 120.0(4) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C64 120.0(4) . .
C68 C69 H69 120.0 . .
C64 C69 H69 120.0 . .
C71 C70 C75 119.4(4) . .
C71 C70 C67 111.3(4) . .
C75 C70 C67 129.2(4) . .
C70 C71 C72 123.3(4) . .
C70 C71 H71 118.3 . .
C72 C71 H71 118.3 . .
C71 C72 C73 116.2(4) . .
C71 C72 H72 121.9 . .
C73 C72 H72 121.9 . .
C74 C73 C72 121.7(4) . .
C74 C73 N14 124.6(4) . .
C72 C73 N14 113.7(3) . .
C73 C74 C75 121.7(4) . .
C73 C74 H74 119.1 . .
C75 C74 H74 119.1 . .
C74 C75 C70 117.5(4) . .
C74 C75 H75 121.2 . .
C70 C75 H75 121.2 . .
N14 C76 N15 108.7(3) . .
N14 C76 H76 125.7 . .
N15 C76 H76 125.7 . .
C78 C77 N14 109.9(3) . .
C78 C77 H77 125.1 . .
N14 C77 H77 125.1 . .
C77 C78 N15 108.7(3) . .
C77 C78 H78 125.7 . .
N15 C78 H78 125.7 . .
C80 C79 C84 118.6(4) . .
C80 C79 C85 120.8(4) . .
C84 C79 C85 120.6(4) . .
N16 C80 C79 123.2(3) . .
N16 C80 C81 116.0(3) . .
C79 C80 C81 120.5(4) . .
C82 C81 C80 119.8(3) . .
C82 C81 H81 120.1 . .
C80 C81 H81 120.1 . .
C81 C82 C83 119.6(4) . .
C81 C82 C86 118.6(3) . .
C83 C82 C86 121.7(4) . .
C82 C83 C84 121.3(4) . .
C82 C83 H83 119.3 . .
C84 C83 H83 119.3 . .
C83 C84 C79 120.0(4) . .
C83 C84 H84 120.0 . .
C79 C84 H84 120.0 . .
O14 C85 O13 114.8(3) . .
O14 C85 C79 125.1(3) . .
O13 C85 C79 120.1(4) . .
O14 C85 Mn4 57.98(17) . .
O13 C85 Mn4 58.94(16) . .
C79 C85 Mn4 165.2(3) . .
O16 C86 O15 118.2(3) . .
O16 C86 C82 126.2(4) . .
O15 C86 C82 115.6(3) . .
N18 C87 N17 109.2(3) . .
N18 C87 H87 125.4 . .
N17 C87 H87 125.4 . .
N17 C88 C89 107.1(3) . .
N17 C88 H88 126.5 . .
C89 C88 H88 126.5 . .
C88 C89 N18 108.5(4) . .
C88 C89 H89 125.8 . .
N18 C89 H89 125.8 . .
C95 C90 C91 119.7(4) . .
C95 C90 N18 118.9(3) . .
C91 C90 N18 121.2(4) . .
C92 C91 C90 119.9(4) . .
C92 C91 H91 120.1 . .
C90 C91 H91 120.1 . .
C91 C92 C93 120.9(4) . .
C91 C92 H92 119.6 . .
C93 C92 H92 119.6 . .
C92 C93 C94 119.2(4) . .
C92 C93 C96 119.7(4) . .
C94 C93 C96 121.1(4) . .
C95 C94 C93 120.0(4) . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C90 C95 C94 120.3(4) . .
C90 C95 H95 119.8 . .
C94 C95 H95 119.8 . .
C101 C96 C97 118.2(3) . .
C101 C96 C93 118.3(3) . .
C97 C96 C93 123.4(4) . .
C98 C97 C96 119.3(4) . .
C98 C97 H97 120.3 . .
C96 C97 H97 120.3 . .
C99 C98 C97 121.2(4) . .
C99 C98 H98 119.4 . .
C97 C98 H98 119.4 . .
C98 C99 C100 120.3(4) . .
C98 C99 N19 123.6(4) . .
C100 C99 N19 116.1(4) . .
C101 C100 C99 119.5(4) . .
C101 C100 H100 120.2 . .
C99 C100 H100 120.2 . .
C100 C101 C96 121.3(3) . .
C100 C101 H101 119.4 . .
C96 C101 H101 119.4 . .
N19 C102 N20 106.9(4) . .
N19 C102 H102 126.6 . .
N20 C102 H102 126.6 . .
N19 C103 C104 105.6(4) . .
N19 C103 H103 127.2 . .
C104 C103 H103 127.2 . .
N20 C104 C103 109.0(4) . .
N20 C104 H104 125.5 . .
C103 C104 H104 125.5 . .
C110 C105 C106 121.6(4) . .
C110 C105 C111 121.3(4) . .
C106 C105 C111 117.1(4) . .
N21 C106 C107 115.4(4) . .
N21 C106 C105 127.3(4) . .
C107 C106 C105 117.2(4) . .
C108 C107 C106 120.8(4) . .
C108 C107 H107 119.6 . .
C106 C107 H107 119.6 . .
C109 C108 C107 121.3(4) . .
C109 C108 C112 118.9(4) . .
C107 C108 C112 119.8(4) . .
C108 C109 C110 119.8(4) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
C105 C110 C109 119.4(4) . .
C105 C110 H110 120.3 . .
C109 C110 H110 120.3 . .
O17 C111 O18 119.6(4) . .
O17 C111 C105 118.0(4) . .
O18 C111 C105 122.3(4) . .
O17 C111 Mn5 56.8(2) . .
O18 C111 Mn5 66.1(2) . .
C105 C111 Mn5 163.8(3) . .
O20 C112 O19 116.2(4) . .
O20 C112 C108 128.4(4) . .
O19 C112 C108 115.5(4) . .
O20 C112 Mn5 55.6(2) . 2_564
O19 C112 Mn5 63.2(2) . 2_564
C108 C112 Mn5 162.8(3) . 2_564
N23 C113 N22 108.6(4) . .
N23 C113 H113 125.7 . .
N22 C113 H113 125.7 . .
N22 C114 C115 107.3(4) . .
N22 C114 H114 126.4 . .
C115 C114 H114 126.4 . .
N23 C115 C114 107.4(4) . .
N23 C115 H115 126.3 . .
C114 C115 H115 126.3 . .
C121 C116 N23 121.6(4) . .
C121 C116 C117 120.3(4) . .
N23 C116 C117 118.0(3) . .
C118 C117 C116 117.4(4) . .
C118 C117 H117 121.3 . .
C116 C117 H117 121.3 . .
C117 C118 C119 123.5(4) . .
C117 C118 H118 118.3 . .
C119 C118 H118 118.3 . .
C120 C119 C118 118.7(4) . .
C120 C119 C122 120.5(4) . .
C118 C119 C122 120.8(4) . .
C121 C120 C119 118.0(4) . .
C121 C120 H120 121.0 . .
C119 C120 H120 121.0 . .
C116 C121 C120 121.9(4) . .
C116 C121 H121 119.0 . .
C120 C121 H121 119.0 . .
C127 C122 C123 119.3(4) . .
C127 C122 C119 120.9(4) . .
C123 C122 C119 119.8(4) . .
C122 C123 C124 120.1(4) . .
C122 C123 H123 119.9 . .
C124 C123 H123 119.9 . .
C125 C124 C123 120.0(4) . .
C125 C124 H124 120.0 . .
C123 C124 H124 120.0 . .
C126 C125 N24 120.4(4) . .
C126 C125 C124 119.8(4) . .
N24 C125 C124 119.8(4) . .
C125 C126 C127 120.6(4) . .
C125 C126 H126 119.7 . .
C127 C126 H126 119.7 . .
C126 C127 C122 120.3(4) . .
C126 C127 H127 119.9 . .
C122 C127 H127 119.9 . .
N24 C128 N25 107.8(4) . .
N24 C128 H128 126.1 . .
N25 C128 H128 126.1 . .
N24 C129 C130 107.3(4) . .
N24 C129 H129 126.3 . .
C130 C129 H129 126.3 . .
N25 C130 C129 106.7(4) . .
N25 C130 H130 126.6 . .
C129 C130 H130 126.6 . .
N5 Mn1 N2 100.20(18) 4_454 .
N5 Mn1 O3 87.54(15) 4_454 2
N2 Mn1 O3 96.47(13) . 2
N5 Mn1 O1 116.98(16) 4_454 .
N2 Mn1 O1 99.46(13) . .
O3 Mn1 O1 147.46(13) 2 .
N5 Mn1 O2 90.00(15) 4_454 .
N2 Mn1 O2 157.97(13) . .
O3 Mn1 O2 103.49(11) 2 .
O1 Mn1 O2 58.55(11) . .
N5 Mn1 O4 140.00(15) 4_454 2
N2 Mn1 O4 73.68(15) . 2
O3 Mn1 O4 55.05(11) 2 2
O1 Mn1 O4 102.98(12) . 2
O2 Mn1 O4 110.45(11) . 2
N5 Mn1 C7 103.22(13) 4_454 .
N2 Mn1 C7 128.49(11) . .
O3 Mn1 C7 129.51(9) 2 .
O1 Mn1 C7 29.22(8) . .
O2 Mn1 C7 29.48(8) . .
O4 Mn1 C7 111.35(9) 2 .
N10 Mn2 N7 106.67(16) 4_454 .
N10 Mn2 O7 81.73(13) 4_454 2_565
N7 Mn2 O7 108.25(11) . 2_565
N10 Mn2 O5 126.73(13) 4_454 .
N7 Mn2 O5 89.04(13) . .
O7 Mn2 O5 141.66(12) 2_565 .
N10 Mn2 O6 84.96(13) 4_454 .
N7 Mn2 O6 141.18(12) . .
O7 Mn2 O6 110.05(11) 2_565 .
O5 Mn2 O6 56.36(11) . .
N10 Mn2 O8 136.48(13) 4_454 2_565
N7 Mn2 O8 84.60(13) . 2_565
O7 Mn2 O8 55.08(11) 2_565 2_565
O5 Mn2 O8 94.56(11) . 2_565
O6 Mn2 O8 112.60(11) . 2_565
N10 Mn2 C33 104.01(11) 4_454 .
N7 Mn2 C33 114.33(11) . .
O7 Mn2 C33 132.76(12) 2_565 .
O5 Mn2 C33 28.65(9) . .
O6 Mn2 C33 28.23(10) . .
O8 Mn2 C33 109.12(9) 2_565 .
N10 Mn2 C34 108.79(11) 4_454 2_565
N7 Mn2 C34 93.39(9) . 2_565
O7 Mn2 C34 27.94(9) 2_565 2_565
O5 Mn2 C34 120.97(9) . 2_565
O6 Mn2 C34 118.28(10) . 2_565
O8 Mn2 C34 27.69(9) 2_565 2_565
C33 Mn2 C34 128.11(14) . 2_565
O9 Mn3 N15 117.03(13) . 4_454
O9 Mn3 N12 85.94(13) . .
N15 Mn3 N12 85.15(15) 4_454 .
O9 Mn3 O12 101.52(11) . 2
N15 Mn3 O12 138.65(12) 4_454 2
N12 Mn3 O12 83.15(12) . 2
O9 Mn3 O11 143.16(11) . 2
N15 Mn3 O11 95.34(13) 4_454 2
N12 Mn3 O11 115.54(12) . 2
O12 Mn3 O11 55.70(11) 2 2
O9 Mn3 O10 58.18(11) . .
N15 Mn3 O10 100.67(12) 4_454 .
N12 Mn3 O10 142.45(12) . .
O12 Mn3 O10 112.55(11) 2 .
O11 Mn3 O10 100.95(10) 2 .
O9 Mn3 C59 29.96(9) . .
N15 Mn3 C59 108.29(10) 4_454 .
N12 Mn3 C59 114.38(10) . .
O12 Mn3 C59 112.68(10) 2 .
O11 Mn3 C59 125.92(9) 2 .
O10 Mn3 C59 28.53(9) . .
N20 Mn4 N17 89.34(13) 4_454 .
N20 Mn4 O15 111.50(12) 4_454 2
N17 Mn4 O15 100.05(12) . 2
N20 Mn4 O14 94.57(12) 4_454 .
N17 Mn4 O14 148.18(12) . .
O15 Mn4 O14 107.72(11) 2 .
N20 Mn4 O13 109.57(11) 4_454 .
N17 Mn4 O13 91.77(11) . .
O15 Mn4 O13 137.23(11) 2 .
O14 Mn4 O13 57.19(11) . .
N20 Mn4 O16 154.99(11) 4_454 2
N17 Mn4 O16 75.30(12) . 2
O15 Mn4 O16 53.91(10) 2 2
O14 Mn4 O16 108.94(11) . 2
O13 Mn4 O16 90.83(10) . 2
N20 Mn4 C85 98.94(9) 4_454 .
N17 Mn4 C85 119.79(9) . .
O15 Mn4 C85 129.84(8) 2 .
O14 Mn4 C85 28.43(9) . .
O13 Mn4 C85 29.47(9) . .
O16 Mn4 C85 105.79(9) 2 .
N22 Mn5 O20 89.02(13) . 2_565
N22 Mn5 N25 95.99(14) . 4_464
O20 Mn5 N25 131.35(16) 2_565 4_464
N22 Mn5 O17 92.42(13) . .
O20 Mn5 O17 100.37(14) 2_565 .
N25 Mn5 O17 127.56(14) 4_464 .
N22 Mn5 O19 117.71(12) . 2_565
O20 Mn5 O19 56.43(13) 2_565 2_565
N25 Mn5 O19 79.11(14) 4_464 2_565
O17 Mn5 O19 138.95(10) . 2_565
N22 Mn5 O18 145.78(12) . .
O20 Mn5 O18 108.32(11) 2_565 .
N25 Mn5 O18 94.02(14) 4_464 .
O17 Mn5 O18 56.21(11) . .
O19 Mn5 O18 96.29(10) 2_565 .
N22 Mn5 C111 117.28(13) . .
O20 Mn5 C111 111.73(14) 2_565 .
N25 Mn5 C111 108.53(15) 4_464 .
O17 Mn5 C111 28.12(11) . .
O19 Mn5 C111 123.09(12) 2_565 .
O18 Mn5 C111 29.10(11) . .
N22 Mn5 C112 99.98(14) . 2_565
O20 Mn5 C112 28.15(14) 2_565 2_565
N25 Mn5 C112 104.06(17) 4_464 2_565
O17 Mn5 C112 125.20(15) . 2_565
O19 Mn5 C112 29.17(12) 2_565 2_565
O18 Mn5 C112 109.15(13) . 2_565
C111 Mn5 C112 126.32(14) . 2_565
C2 N1 H1A 120.0 . .
C2 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C9 N2 C10 105.4(3) . .
C9 N2 Mn1 126.8(2) . .
C10 N2 Mn1 124.9(3) . .
C12 N3 C9 126.7(3) . .
C12 N3 C11 124.3(3) . .
C9 N3 C11 108.4(3) . .
C24 N4 C25 105.3(3) . .
C24 N4 C21 128.1(3) . .
C25 N4 C21 126.4(3) . .
C24 N5 C26 103.9(3) . .
C24 N5 Mn1 127.2(3) . 4
C26 N5 Mn1 125.1(3) . 4
C28 N6 H6A 120.0 . .
C28 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C36 N7 C35 107.3(3) . .
C36 N7 Mn2 126.6(2) . .
C35 N7 Mn2 125.1(2) . .
C37 N8 C35 108.7(3) . .
C37 N8 C38 131.9(3) . .
C35 N8 C38 119.3(3) . .
C51 N9 C50 107.0(3) . .
C51 N9 C47 137.0(3) . .
C50 N9 C47 115.7(3) . .
C50 N10 C52 108.1(3) . .
C50 N10 Mn2 130.9(2) . 4
C52 N10 Mn2 117.2(2) . 4
C54 N11 H11B 117.1 . .
C54 N11 H11A 125.5 . .
H11B N11 H11A 117.4 . .
C61 N12 C62 105.5(2) . .
C61 N12 Mn3 130.2(2) . .
C62 N12 Mn3 123.8(2) . .
C61 N13 C63 108.1(2) . .
C61 N13 C64 127.0(2) . .
C63 N13 C64 124.6(2) . .
C77 N14 C76 106.0(2) . .
C77 N14 C73 136.2(3) . .
C76 N14 C73 117.8(2) . .
C78 N15 C76 106.8(2) . .
C78 N15 Mn3 146.4(2) . 4
C76 N15 Mn3 106.7(2) . 4
C80 N16 H16A 120.0 . .
C80 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C88 N17 C87 108.2(3) . .
C88 N17 Mn4 123.16(19) . .
C87 N17 Mn4 128.6(2) . .
C87 N18 C89 107.0(3) . .
C87 N18 C90 132.4(3) . .
C89 N18 C90 120.0(2) . .
C102 N19 C103 110.4(4) . .
C102 N19 C99 119.3(3) . .
C103 N19 C99 130.2(3) . .
C104 N20 C102 108.1(3) . .
C104 N20 Mn4 143.4(3) . 4
C102 N20 Mn4 108.4(3) . 4
C106 N21 H21A 120.0 . .
C106 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C114 N22 C113 108.3(3) . .
C114 N22 Mn5 126.5(3) . .
C113 N22 Mn5 125.0(3) . .
C113 N23 C115 108.4(3) . .
C113 N23 C116 127.4(4) . .
C115 N23 C116 123.8(4) . .
C125 N24 C128 126.4(4) . .
C125 N24 C129 123.8(4) . .
C128 N24 C129 109.7(4) . .
C128 N25 C130 108.3(4) . .
C128 N25 Mn5 120.6(3) . 4_565
C130 N25 Mn5 130.4(3) . 4_565
C7 O1 Mn1 90.08(19) . .
C7 O2 Mn1 84.86(17) . .
C8 O3 Mn1 97.1(2) . 2_554
C8 O4 Mn1 89.14(19) . 2_554
C33 O5 Mn2 92.20(19) . .
C33 O6 Mn2 92.1(2) . .
C34 O7 Mn2 97.2(2) . 2_564
C34 O8 Mn2 87.2(2) . 2_564
C59 O9 Mn3 94.6(2) . .
C59 O10 Mn3 84.6(2) . .
C60 O11 Mn3 92.91(19) . 2_554
C60 O12 Mn3 94.83(19) . 2_554
C85 O13 Mn4 91.59(19) . .
C85 O14 Mn4 93.59(19) . .
C86 O15 Mn4 99.82(19) . 2_554
C86 O16 Mn4 85.94(19) . 2_554
C111 O17 Mn5 95.0(3) . .
C111 O18 Mn5 84.8(2) . .
C112 O19 Mn5 87.6(3) . 2_564
C112 O20 Mn5 96.2(3) . 2_564
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.360(6) .
C1 C2 1.411(6) .
C1 C7 1.511(5) .
C2 N1 1.369(4) .
C2 C3 1.383(6) .
C3 C4 1.413(6) .
C3 H3 0.9300 .
C4 C5 1.425(6) .
C4 C8 1.482(6) .
C5 C6 1.379(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O1 1.236(4) .
C7 O2 1.251(4) .
C7 Mn1 2.533(4) .
C8 O3 1.220(4) .
C8 O4 1.255(4) .
C9 N2 1.413(5) .
C9 N3 1.414(4) .
C9 H9 0.9300 .
C10 C11 1.362(6) .
C10 N2 1.443(5) .
C10 H10 0.9300 .
C11 N3 1.449(5) .
C11 H11 0.9300 .
C12 N3 1.362(4) .
C12 C13 1.390(6) .
C12 C17 1.397(6) .
C13 C14 1.388(6) .
C13 H13 0.9300 .
C14 C15 1.393(6) .
C14 H14 0.9300 .
C15 C16 1.397(6) .
C15 C18 1.476(5) .
C16 C17 1.387(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.406(6) .
C18 C23 1.413(6) .
C19 C20 1.397(6) .
C19 H19 0.9300 .
C20 C21 1.388(7) .
C20 H20 0.9300 .
C21 C22 1.372(7) .
C21 N4 1.426(5) .
C22 C23 1.340(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 N4 1.377(5) .
C24 N5 1.413(5) .
C24 H24 0.9300 .
C25 C26 1.319(6) .
C25 N4 1.417(5) .
C25 H25 0.9300 .
C26 N5 1.438(5) .
C26 H26 0.9300 .
C27 C32 1.392(6) .
C27 C28 1.422(6) .
C27 C33 1.436(6) .
C28 C29 1.376(6) .
C28 N6 1.386(4) .
C29 C30 1.387(5) .
C29 H29 0.9300 .
C30 C31 1.404(5) .
C30 C34 1.484(6) .
C31 C32 1.399(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O6 1.226(4) .
C33 O5 1.243(4) .
C33 Mn2 2.590(4) .
C34 O8 1.217(4) .
C34 O7 1.236(4) .
C34 Mn2 2.617(4) 2_564
C35 N8 1.413(5) .
C35 N7 1.447(5) .
C35 H35 0.9300 .
C36 N7 1.413(4) .
C36 C37 1.436(6) .
C36 H36 0.9300 .
C37 N8 1.376(4) .
C37 H37 0.9300 .
C38 C39 1.384(6) .
C38 C43 1.418(6) .
C38 N8 1.441(4) .
C39 C40 1.307(6) .
C39 H39 0.9300 .
C40 C41 1.421(6) .
C40 H40 0.9300 .
C41 C42 1.417(6) .
C41 C44 1.438(6) .
C42 C43 1.360(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C49 1.384(6) .
C44 C45 1.399(7) .
C45 C46 1.380(6) .
C45 H45 0.9300 .
C46 C47 1.380(6) .
C46 H46 0.9300 .
C47 C48 1.385(7) .
C47 N9 1.430(4) .
C48 C49 1.386(6) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 N10 1.384(4) .
C50 N9 1.430(5) .
C50 H50 0.9300 .
C51 N9 1.385(4) .
C51 C52 1.427(6) .
C51 H51 0.9300 .
C52 N10 1.441(4) .
C52 H52 0.9300 .
C53 C54 1.359(6) .
C53 C58 1.413(6) .
C53 C59 1.514(6) .
C54 N11 1.356(4) .
C54 C55 1.410(5) .
C55 C56 1.367(6) .
C55 H55 0.9300 .
C56 C57 1.397(6) .
C56 C60 1.500(6) .
C57 C58 1.383(6) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 O10 1.214(4) .
C59 O9 1.268(4) .
C59 Mn3 2.532(4) .
C60 O11 1.241(4) .
C60 O12 1.251(4) .
C61 N12 1.406(4) .
C61 N13 1.414(4) .
C61 H61 0.9300 .
C62 C63 1.358(6) .
C62 N12 1.466(4) .
C62 H62 0.9300 .
C63 N13 1.439(4) .
C63 H63 0.9300 .
C64 C65 1.390(5) .
C64 C69 1.390(6) .
C64 N13 1.488(4) .
C65 C66 1.390(6) .
C65 H65 0.9300 .
C66 C67 1.390(7) .
C66 H66 0.9300 .
C67 C68 1.390(6) .
C67 C70 1.482(6) .
C68 C69 1.390(6) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 C71 1.350(6) .
C70 C75 1.430(6) .
C71 C72 1.392(6) .
C71 H71 0.9300 .
C72 C73 1.402(6) .
C72 H72 0.9300 .
C73 C74 1.357(6) .
C73 N14 1.514(4) .
C74 C75 1.380(6) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 N14 1.419(4) .
C76 N15 1.422(4) .
C76 H76 0.9300 .
C77 C78 1.387(5) .
C77 N14 1.398(4) .
C77 H77 0.9300 .
C78 N15 1.393(4) .
C78 H78 0.9300 .
C79 C80 1.377(5) .
C79 C84 1.408(6) .
C79 C85 1.410(6) .
C80 N16 1.377(4) .
C80 C81 1.441(5) .
C81 C82 1.368(6) .
C81 H81 0.9300 .
C82 C83 1.380(5) .
C82 C86 1.488(5) .
C83 C84 1.398(6) .
C83 H83 0.9300 .
C84 H84 0.9300 .
C85 O14 1.237(4) .
C85 O13 1.276(4) .
C85 Mn4 2.592(4) .
C86 O16 1.227(4) .
C86 O15 1.252(4) .
C87 N18 1.391(4) .
C87 N17 1.415(4) .
C87 H87 0.9300 .
C88 N17 1.407(4) .
C88 C89 1.422(6) .
C88 H88 0.9300 .
C89 N18 1.429(4) .
C89 H89 0.9300 .
C90 C95 1.387(6) .
C90 C91 1.395(6) .
C90 N18 1.451(5) .
C91 C92 1.376(6) .
C91 H91 0.9300 .
C92 C93 1.391(6) .
C92 H92 0.9300 .
C93 C94 1.393(6) .
C93 C96 1.503(6) .
C94 C95 1.389(6) .
C94 H94 0.9300 .
C95 H95 0.9300 .
C96 C101 1.397(4) .
C96 C97 1.414(6) .
C97 C98 1.387(6) .
C97 H97 0.9300 .
C98 C99 1.361(7) .
C98 H98 0.9300 .
C99 C100 1.389(6) .
C99 N19 1.440(5) .
C100 C101 1.378(4) .
C100 H100 0.9300 .
C101 H101 0.9300 .
C102 N19 1.390(6) .
C102 N20 1.424(6) .
C102 H102 0.9300 .
C103 N19 1.408(6) .
C103 C104 1.429(6) .
C103 H103 0.9300 .
C104 N20 1.389(6) .
C104 H104 0.9300 .
C105 C110 1.366(6) .
C105 C106 1.416(6) .
C105 C111 1.506(6) .
C106 N21 1.352(6) .
C106 C107 1.380(6) .
C107 C108 1.376(6) .
C107 H107 0.9300 .
C108 C109 1.360(6) .
C108 C112 1.481(6) .
C109 C110 1.387(6) .
C109 H109 0.9300 .
C110 H110 0.9300 .
C111 O17 1.217(5) .
C111 O18 1.257(5) .
C111 Mn5 2.573(4) .
C112 O20 1.230(6) .
C112 O19 1.264(5) .
C112 Mn5 2.591(4) 2_564
C113 N23 1.403(5) .
C113 N22 1.406(5) .
C113 H113 0.9300 .
C114 N22 1.404(6) .
C114 C115 1.445(5) .
C114 H114 0.9300 .
C115 N23 1.403(6) .
C115 H115 0.9300 .
C116 C121 1.380(6) .
C116 N23 1.409(5) .
C116 C117 1.423(5) .
C117 C118 1.333(5) .
C117 H117 0.9300 .
C118 C119 1.423(6) .
C118 H118 0.9300 .
C119 C120 1.399(6) .
C119 C122 1.493(6) .
C120 C121 1.387(6) .
C120 H120 0.9300 .
C121 H121 0.9300 .
C122 C127 1.393(6) .
C122 C123 1.394(6) .
C123 C124 1.397(6) .
C123 H123 0.9300 .
C124 C125 1.389(6) .
C124 H124 0.9300 .
C125 C126 1.381(6) .
C125 N24 1.388(5) .
C126 C127 1.386(6) .
C126 H126 0.9300 .
C127 H127 0.9300 .
C128 N24 1.399(6) .
C128 N25 1.429(6) .
C128 H128 0.9300 .
C129 N24 1.417(6) .
C129 C130 1.448(6) .
C129 H129 0.9300 .
C130 N25 1.434(6) .
C130 H130 0.9300 .
Mn1 N5 2.060(4) 4_454
Mn1 N2 2.084(4) .
Mn1 O3 2.207(3) 2
Mn1 O1 2.209(3) .
Mn1 O2 2.317(3) .
Mn1 O4 2.354(3) 2
Mn2 N10 2.102(4) 4_454
Mn2 N7 2.133(4) .
Mn2 O7 2.156(3) 2_565
Mn2 O5 2.225(3) .
Mn2 O6 2.238(3) .
Mn2 O8 2.376(3) 2_565
Mn2 C34 2.617(4) 2_565
Mn3 O9 2.091(3) .
Mn3 N15 2.099(4) 4_454
Mn3 N12 2.201(4) .
Mn3 O12 2.222(3) 2
Mn3 O11 2.268(3) 2
Mn3 O10 2.338(3) .
Mn4 N20 2.118(3) 4_454
Mn4 N17 2.161(4) .
Mn4 O15 2.175(3) 2
Mn4 O14 2.202(3) .
Mn4 O13 2.221(2) .
Mn4 O16 2.480(3) 2
Mn5 N22 2.134(4) .
Mn5 O20 2.152(3) 2_565
Mn5 N25 2.152(4) 4_464
Mn5 O17 2.162(3) .
Mn5 O19 2.315(3) 2_565
Mn5 O18 2.361(3) .
Mn5 C112 2.591(4) 2_565
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N5 Mn1 2.060(4) 4
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N10 Mn2 2.102(4) 4
N11 H11B 0.8999 .
N11 H11A 0.9000 .
N15 Mn3 2.099(4) 4
N16 H16A 0.8600 .
N16 H16B 0.8600 .
N20 Mn4 2.118(3) 4
N21 H21A 0.8600 .
N21 H21B 0.8600 .
N25 Mn5 2.152(4) 4_565
O3 Mn1 2.207(3) 2_554
O4 Mn1 2.354(3) 2_554
O7 Mn2 2.156(3) 2_564
O8 Mn2 2.376(3) 2_564
O11 Mn3 2.268(3) 2_554
O12 Mn3 2.222(3) 2_554
O15 Mn4 2.175(3) 2_554
O16 Mn4 2.480(3) 2_554
O19 Mn5 2.315(3) 2_564
O20 Mn5 2.152(3) 2_564
O1W H1X 0.8501 .
O1W H1Y 0.8501 .
O2W H2X 0.8500 .
O2W H2Y 0.8502 .
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
C6 C1 C2 N1 -176.9(4) . .
C7 C1 C2 N1 -4.4(6) . .
C6 C1 C2 C3 -0.4(6) . .
C7 C1 C2 C3 172.0(4) . .
N1 C2 C3 C4 178.3(3) . .
C1 C2 C3 C4 1.5(6) . .
C2 C3 C4 C5 -1.9(6) . .
C2 C3 C4 C8 172.6(4) . .
C3 C4 C5 C6 1.2(6) . .
C8 C4 C5 C6 -173.2(4) . .
C2 C1 C6 C5 -0.2(6) . .
C7 C1 C6 C5 -172.6(4) . .
C4 C5 C6 C1 -0.2(6) . .
C6 C1 C7 O1 13.7(6) . .
C2 C1 C7 O1 -158.7(4) . .
C6 C1 C7 O2 -166.0(3) . .
C2 C1 C7 O2 21.6(5) . .
C3 C4 C8 O3 -7.4(6) . .
C5 C4 C8 O3 166.9(4) . .
C3 C4 C8 O4 173.7(3) . .
C5 C4 C8 O4 -11.9(6) . .
N2 C10 C11 N3 -2.5(5) . .
N3 C12 C13 C14 174.6(3) . .
C17 C12 C13 C14 0.7(6) . .
C12 C13 C14 C15 0.6(7) . .
C13 C14 C15 C16 -1.1(7) . .
C13 C14 C15 C18 176.2(4) . .
C14 C15 C16 C17 0.4(8) . .
C18 C15 C16 C17 -176.8(5) . .
C15 C16 C17 C12 0.9(8) . .
N3 C12 C17 C16 -175.8(4) . .
C13 C12 C17 C16 -1.4(7) . .
C14 C15 C18 C19 -18.3(7) . .
C16 C15 C18 C19 159.0(5) . .
C14 C15 C18 C23 156.8(4) . .
C16 C15 C18 C23 -26.0(7) . .
C23 C18 C19 C20 -0.8(6) . .
C15 C18 C19 C20 174.3(4) . .
C18 C19 C20 C21 2.1(6) . .
C19 C20 C21 C22 2.2(7) . .
C19 C20 C21 N4 -179.8(3) . .
C20 C21 C22 C23 -7.7(7) . .
N4 C21 C22 C23 174.5(4) . .
C21 C22 C23 C18 9.4(7) . .
C19 C18 C23 C22 -5.4(7) . .
C15 C18 C23 C22 179.0(4) . .
N4 C25 C26 N5 3.8(4) . .
C32 C27 C28 C29 1.9(7) . .
C33 C27 C28 C29 -174.0(4) . .
C32 C27 C28 N6 174.3(4) . .
C33 C27 C28 N6 -1.6(7) . .
N6 C28 C29 C30 -174.1(3) . .
C27 C28 C29 C30 -1.2(7) . .
C28 C29 C30 C31 0.1(6) . .
C28 C29 C30 C34 178.8(4) . .
C29 C30 C31 C32 0.2(6) . .
C34 C30 C31 C32 -178.5(4) . .
C28 C27 C32 C31 -1.6(6) . .
C33 C27 C32 C31 174.4(4) . .
C30 C31 C32 C27 0.6(6) . .
C32 C27 C33 O6 175.4(4) . .
C28 C27 C33 O6 -8.7(7) . .
C32 C27 C33 O5 -2.0(6) . .
C28 C27 C33 O5 173.9(4) . .
C32 C27 C33 Mn2 -91.3(18) . .
C28 C27 C33 Mn2 84.6(19) . .
C29 C30 C34 O8 -161.4(4) . .
C31 C30 C34 O8 17.2(6) . .
C29 C30 C34 O7 14.2(6) . .
C31 C30 C34 O7 -167.2(3) . .
C29 C30 C34 Mn2 54.9(13) . 2_564
C31 C30 C34 Mn2 -126.5(10) . 2_564
N7 C36 C37 N8 -1.9(4) . .
C43 C38 C39 C40 0.4(7) . .
N8 C38 C39 C40 169.4(4) . .
C38 C39 C40 C41 5.8(8) . .
C39 C40 C41 C42 -8.9(7) . .
C39 C40 C41 C44 162.6(5) . .
C40 C41 C42 C43 6.0(6) . .
C44 C41 C42 C43 -164.5(5) . .
C41 C42 C43 C38 -0.7(7) . .
C39 C38 C43 C42 -2.8(7) . .
N8 C38 C43 C42 -170.5(4) . .
C42 C41 C44 C49 -18.0(7) . .
C40 C41 C44 C49 171.8(4) . .
C42 C41 C44 C45 150.3(5) . .
C40 C41 C44 C45 -19.9(6) . .
C49 C44 C45 C46 1.1(7) . .
C41 C44 C45 C46 -167.0(4) . .
C44 C45 C46 C47 0.2(7) . .
C45 C46 C47 C48 -1.2(7) . .
C45 C46 C47 N9 168.5(4) . .
C46 C47 C48 C49 1.0(7) . .
N9 C47 C48 C49 -170.7(4) . .
C45 C44 C49 C48 -1.4(7) . .
C41 C44 C49 C48 166.9(4) . .
C47 C48 C49 C44 0.4(7) . .
N9 C51 C52 N10 3.0(4) . .
C58 C53 C54 N11 -177.1(4) . .
C59 C53 C54 N11 -2.1(7) . .
C58 C53 C54 C55 -1.9(6) . .
C59 C53 C54 C55 173.1(4) . .
N11 C54 C55 C56 175.9(3) . .
C53 C54 C55 C56 -0.3(6) . .
C54 C55 C56 C57 4.4(6) . .
C54 C55 C56 C60 175.6(4) . .
C55 C56 C57 C58 -6.4(6) . .
C60 C56 C57 C58 -178.0(4) . .
C56 C57 C58 C53 4.2(6) . .
C54 C53 C58 C57 -0.1(6) . .
C59 C53 C58 C57 -175.3(4) . .
C54 C53 C59 O10 16.9(6) . .
C58 C53 C59 O10 -168.0(3) . .
C54 C53 C59 O9 -166.0(4) . .
C58 C53 C59 O9 9.1(6) . .
C55 C56 C60 O11 -7.8(6) . .
C57 C56 C60 O11 163.6(4) . .
C55 C56 C60 O12 174.3(4) . .
C57 C56 C60 O12 -14.3(7) . .
N12 C62 C63 N13 -2.5(4) . .
C69 C64 C65 C66 0.0(7) . .
N13 C64 C65 C66 -178.2(4) . .
C64 C65 C66 C67 0.0(7) . .
C65 C66 C67 C68 0.0(7) . .
C65 C66 C67 C70 -179.2(5) . .
C66 C67 C68 C69 0.0(8) . .
C70 C67 C68 C69 179.3(4) . .
C67 C68 C69 C64 0.0(7) . .
C65 C64 C69 C68 0.0(7) . .
N13 C64 C69 C68 178.2(4) . .
C68 C67 C70 C71 -148.8(5) . .
C66 C67 C70 C71 30.4(7) . .
C68 C67 C70 C75 35.2(7) . .
C66 C67 C70 C75 -145.6(5) . .
C75 C70 C71 C72 4.9(8) . .
C67 C70 C71 C72 -171.6(4) . .
C70 C71 C72 C73 -5.1(7) . .
C71 C72 C73 C74 2.0(7) . .
C71 C72 C73 N14 -178.6(4) . .
C72 C73 C74 C75 1.0(7) . .
N14 C73 C74 C75 -178.3(4) . .
C73 C74 C75 C70 -1.3(7) . .
C71 C70 C75 C74 -1.5(7) . .
C67 C70 C75 C74 174.2(5) . .
N14 C77 C78 N15 2.0(4) . .
C84 C79 C80 N16 -176.5(3) . .
C85 C79 C80 N16 3.2(6) . .
C84 C79 C80 C81 -3.3(6) . .
C85 C79 C80 C81 176.3(4) . .
N16 C80 C81 C82 177.0(3) . .
C79 C80 C81 C82 3.3(6) . .
C80 C81 C82 C83 -1.1(6) . .
C80 C81 C82 C86 -179.8(4) . .
C81 C82 C83 C84 -1.0(7) . .
C86 C82 C83 C84 177.7(4) . .
C82 C83 C84 C79 0.9(7) . .
C80 C79 C84 C83 1.2(6) . .
C85 C79 C84 C83 -178.4(4) . .
C80 C79 C85 O14 6.1(6) . .
C84 C79 C85 O14 -174.3(4) . .
C80 C79 C85 O13 -172.8(3) . .
C84 C79 C85 O13 6.8(6) . .
C80 C79 C85 Mn4 -90.9(12) . .
C84 C79 C85 Mn4 88.7(12) . .
C81 C82 C86 O16 163.7(4) . .
C83 C82 C86 O16 -15.0(7) . .
C81 C82 C86 O15 -16.7(6) . .
C83 C82 C86 O15 164.6(4) . .
N17 C88 C89 N18 0.1(4) . .
C95 C90 C91 C92 -0.4(8) . .
N18 C90 C91 C92 -174.3(4) . .
C90 C91 C92 C93 0.3(8) . .
C91 C92 C93 C94 -0.1(7) . .
C91 C92 C93 C96 -179.2(4) . .
C92 C93 C94 C95 -0.1(7) . .
C96 C93 C94 C95 179.0(4) . .
C91 C90 C95 C94 0.1(7) . .
N18 C90 C95 C94 174.2(4) . .
C93 C94 C95 C90 0.1(7) . .
C92 C93 C96 C101 155.8(4) . .
C94 C93 C96 C101 -23.4(6) . .
C92 C93 C96 C97 -21.4(6) . .
C94 C93 C96 C97 159.4(4) . .
C101 C96 C97 C98 1.6(6) . .
C93 C96 C97 C98 178.8(4) . .
C96 C97 C98 C99 1.3(7) . .
C97 C98 C99 C100 -3.3(8) . .
C97 C98 C99 N19 175.5(4) . .
C98 C99 C100 C101 2.3(6) . .
N19 C99 C100 C101 -176.6(3) . .
C99 C100 C101 C96 0.7(5) . .
C97 C96 C101 C100 -2.6(5) . .
C93 C96 C101 C100 -179.9(3) . .
N19 C103 C104 N20 -0.6(5) . .
C110 C105 C106 N21 176.3(4) . .
C111 C105 C106 N21 -5.8(7) . .
C110 C105 C106 C107 0.0(7) . .
C111 C105 C106 C107 177.9(4) . .
N21 C106 C107 C108 -177.8(4) . .
C105 C106 C107 C108 -1.1(6) . .
C106 C107 C108 C109 0.6(7) . .
C106 C107 C108 C112 178.1(4) . .
C107 C108 C109 C110 1.0(7) . .
C112 C108 C109 C110 -176.5(4) . .
C106 C105 C110 C109 1.5(7) . .
C111 C105 C110 C109 -176.3(4) . .
C108 C109 C110 C105 -2.0(7) . .
C110 C105 C111 O17 6.6(7) . .
C106 C105 C111 O17 -171.3(4) . .
C110 C105 C111 O18 -169.3(4) . .
C106 C105 C111 O18 12.8(7) . .
C110 C105 C111 Mn5 73.6(11) . .
C106 C105 C111 Mn5 -104.3(10) . .
C109 C108 C112 O20 -11.1(8) . .
C107 C108 C112 O20 171.4(5) . .
C109 C108 C112 O19 167.3(4) . .
C107 C108 C112 O19 -10.3(6) . .
C109 C108 C112 Mn5 85.9(12) . 2_564
C107 C108 C112 Mn5 -91.7(11) . 2_564
N22 C114 C115 N23 1.7(5) . .
C121 C116 C117 C118 2.5(7) . .
N23 C116 C117 C118 179.1(4) . .
C116 C117 C118 C119 0.2(7) . .
C117 C118 C119 C120 -1.0(7) . .
C117 C118 C119 C122 178.6(4) . .
C118 C119 C120 C121 -1.0(7) . .
C122 C119 C120 C121 179.4(4) . .
N23 C116 C121 C120 178.9(4) . .
C117 C116 C121 C120 -4.6(7) . .
C119 C120 C121 C116 3.7(7) . .
C120 C119 C122 C127 -8.9(6) . .
C118 C119 C122 C127 171.5(4) . .
C120 C119 C122 C123 168.9(4) . .
C118 C119 C122 C123 -10.7(6) . .
C127 C122 C123 C124 0.6(6) . .
C119 C122 C123 C124 -177.3(4) . .
C122 C123 C124 C125 -0.8(6) . .
C123 C124 C125 C126 0.5(6) . .
C123 C124 C125 N24 179.0(4) . .
N24 C125 C126 C127 -178.5(4) . .
C124 C125 C126 C127 0.0(7) . .
C125 C126 C127 C122 -0.2(7) . .
C123 C122 C127 C126 -0.1(7) . .
C119 C122 C127 C126 177.7(4) . .
N24 C129 C130 N25 -4.0(6) . .
O1 C7 Mn1 N5 122.3(2) . 4_454
O2 C7 Mn1 N5 -65.4(2) . 4_454
O1 C7 Mn1 N2 7.5(2) . .
O2 C7 Mn1 N2 179.8(2) . .
O1 C7 Mn1 O3 -139.8(2) . 2
O2 C7 Mn1 O3 32.4(2) . 2
O2 C7 Mn1 O1 172.2(3) . .
O1 C7 Mn1 O2 -172.2(3) . .
O1 C7 Mn1 O4 -78.2(2) . 2
O2 C7 Mn1 O4 94.06(18) . 2
O5 C33 Mn2 N10 -146.0(2) . 4_454
C27 C33 Mn2 N10 -50.5(18) . 4_454
O6 C33 Mn2 N7 164.93(18) . .
O5 C33 Mn2 N7 -30.0(2) . .
C27 C33 Mn2 N7 65.5(18) . .
O6 C33 Mn2 O7 -42.7(2) . 2_565
O5 C33 Mn2 O7 122.4(2) . 2_565
C27 C33 Mn2 O7 -142.1(18) . 2_565
O6 C33 Mn2 O5 -165.1(4) . .
C27 C33 Mn2 O5 95.5(19) . .
O5 C33 Mn2 O6 165.1(4) . .
C27 C33 Mn2 O6 -99.5(18) . .
O6 C33 Mn2 O8 -102.36(17) . 2_565
O5 C33 Mn2 O8 62.7(2) . 2_565
C27 C33 Mn2 O8 158.2(18) . 2_565
O6 C33 Mn2 C34 -79.2(2) . 2_565
O5 C33 Mn2 C34 85.9(3) . 2_565
O10 C59 Mn3 O9 168.9(3) . .
O10 C59 Mn3 N15 -78.47(18) . 4_454
O9 C59 Mn3 N15 112.6(2) . 4_454
O10 C59 Mn3 N12 -171.46(18) . .
O9 C59 Mn3 N12 19.7(2) . .
O10 C59 Mn3 O12 95.82(18) . 2
O9 C59 Mn3 O12 -73.06(18) . 2
O10 C59 Mn3 O11 32.7(2) . 2
O9 C59 Mn3 O11 -136.22(19) . 2
O9 C59 Mn3 O10 -168.9(3) . .
O14 C85 Mn4 N20 -83.04(19) . 4_454
O13 C85 Mn4 N20 114.26(17) . 4_454
C79 C85 Mn4 N20 23.6(12) . 4_454
O14 C85 Mn4 N17 -177.4(2) . .
O13 C85 Mn4 N17 19.9(2) . .
C79 C85 Mn4 N17 -70.8(12) . .
O14 C85 Mn4 O15 44.9(2) . 2
O13 C85 Mn4 O15 -117.82(17) . 2
C79 C85 Mn4 O15 151.5(11) . 2
O13 C85 Mn4 O14 -162.7(3) . .
C79 C85 Mn4 O14 106.6(12) . .
O14 C85 Mn4 O13 162.7(3) . .
C79 C85 Mn4 O13 -90.7(12) . .
O14 C85 Mn4 O16 100.73(18) . 2
O13 C85 Mn4 O16 -61.97(16) . 2
C79 C85 Mn4 O16 -152.6(12) . 2
O17 C111 Mn5 N22 30.2(3) . .
O18 C111 Mn5 N22 -170.5(2) . .
C105 C111 Mn5 N22 -45.9(10) . .
O17 C111 Mn5 O20 -70.4(3) . 2_565
O18 C111 Mn5 O20 88.8(3) . 2_565
C105 C111 Mn5 O20 -146.6(10) . 2_565
O17 C111 Mn5 N25 137.5(3) . 4_464
O18 C111 Mn5 N25 -63.3(3) . 4_464
C105 C111 Mn5 N25 61.3(10) . 4_464
O18 C111 Mn5 O17 159.3(4) . .
C105 C111 Mn5 O17 -76.1(10) . .
O17 C111 Mn5 O19 -133.6(2) . 2_565
O18 C111 Mn5 O19 25.6(3) . 2_565
C105 C111 Mn5 O19 150.2(10) . 2_565
O17 C111 Mn5 O18 -159.3(4) . .
C105 C111 Mn5 O18 124.6(11) . .
O17 C111 Mn5 C112 -98.2(3) . 2_565
O18 C111 Mn5 C112 61.1(3) . 2_565
C105 C111 Mn5 C112 -174.3(10) . 2_565
N3 C9 N2 C10 -2.1(3) . .
N3 C9 N2 Mn1 159.1(3) . .
C11 C10 N2 C9 2.9(4) . .
C11 C10 N2 Mn1 -158.7(3) . .
N5 Mn1 N2 C9 -159.9(3) 4_454 .
O3 Mn1 N2 C9 111.4(3) 2 .
O1 Mn1 N2 C9 -40.1(3) . .
O2 Mn1 N2 C9 -43.6(6) . .
O4 Mn1 N2 C9 60.7(3) 2 .
C7 Mn1 N2 C9 -43.8(4) . .
N5 Mn1 N2 C10 -2.3(3) 4_454 .
O3 Mn1 N2 C10 -90.9(3) 2 .
O1 Mn1 N2 C10 117.6(3) . .
O2 Mn1 N2 C10 114.1(4) . .
O4 Mn1 N2 C10 -141.6(3) 2 .
C7 Mn1 N2 C10 113.8(3) . .
C13 C12 N3 C9 178.2(3) . .
C17 C12 N3 C9 -7.6(5) . .
C13 C12 N3 C11 -11.3(5) . .
C17 C12 N3 C11 162.8(4) . .
N2 C9 N3 C12 172.4(3) . .
N2 C9 N3 C11 0.7(3) . .
C10 C11 N3 C12 -170.8(3) . .
C10 C11 N3 C9 1.1(4) . .
N5 C24 N4 C25 -1.9(4) . .
N5 C24 N4 C21 -176.3(3) . .
C26 C25 N4 C24 -1.3(4) . .
C26 C25 N4 C21 173.3(3) . .
C22 C21 N4 C24 -160.0(4) . .
C20 C21 N4 C24 22.0(5) . .
C22 C21 N4 C25 26.6(6) . .
C20 C21 N4 C25 -151.4(3) . .
N4 C24 N5 C26 4.0(4) . .
N4 C24 N5 Mn1 162.6(3) . 4
C25 C26 N5 C24 -4.7(4) . .
C25 C26 N5 Mn1 -164.0(2) . 4
C37 C36 N7 C35 3.0(4) . .
C37 C36 N7 Mn2 171.68(19) . .
N8 C35 N7 C36 -3.0(4) . .
N8 C35 N7 Mn2 -171.9(2) . .
N10 Mn2 N7 C36 23.1(3) 4_454 .
O7 Mn2 N7 C36 109.7(2) 2_565 .
O5 Mn2 N7 C36 -105.2(2) . .
O6 Mn2 N7 C36 -80.0(3) . .
O8 Mn2 N7 C36 160.1(3) 2_565 .
C33 Mn2 N7 C36 -91.3(2) . .
C34 Mn2 N7 C36 133.8(2) 2_565 .
N10 Mn2 N7 C35 -170.2(3) 4_454 .
O7 Mn2 N7 C35 -83.6(3) 2_565 .
O5 Mn2 N7 C35 61.5(3) . .
O6 Mn2 N7 C35 86.8(3) . .
O8 Mn2 N7 C35 -33.1(3) 2_565 .
C33 Mn2 N7 C35 75.4(3) . .
C34 Mn2 N7 C35 -59.4(3) 2_565 .
C36 C37 N8 C35 0.0(4) . .
C36 C37 N8 C38 176.5(3) . .
N7 C35 N8 C37 1.8(4) . .
N7 C35 N8 C38 -175.1(3) . .
C39 C38 N8 C37 15.7(6) . .
C43 C38 N8 C37 -176.5(4) . .
C39 C38 N8 C35 -168.2(4) . .
C43 C38 N8 C35 -0.4(6) . .
C52 C51 N9 C50 -2.5(3) . .
C52 C51 N9 C47 -175.0(3) . .
N10 C50 N9 C51 1.1(3) . .
N10 C50 N9 C47 175.4(3) . .
C46 C47 N9 C51 -164.5(3) . .
C48 C47 N9 C51 6.0(5) . .
C46 C47 N9 C50 23.5(5) . .
C48 C47 N9 C50 -166.0(3) . .
N9 C50 N10 C52 0.7(3) . .
N9 C50 N10 Mn2 -156.3(3) . 4
C51 C52 N10 C50 -2.2(3) . .
C51 C52 N10 Mn2 158.4(2) . 4
N13 C61 N12 C62 -1.5(3) . .
N13 C61 N12 Mn3 170.6(3) . .
C63 C62 N12 C61 2.5(4) . .
C63 C62 N12 Mn3 -170.2(2) . .
O9 Mn3 N12 C61 -93.9(3) . .
N15 Mn3 N12 C61 148.5(3) 4_454 .
O12 Mn3 N12 C61 8.3(3) 2 .
O11 Mn3 N12 C61 54.9(3) 2 .
O10 Mn3 N12 C61 -110.3(3) . .
C59 Mn3 N12 C61 -103.6(3) . .
O9 Mn3 N12 C62 76.9(3) . .
N15 Mn3 N12 C62 -40.7(3) 4_454 .
O12 Mn3 N12 C62 179.1(3) 2 .
O11 Mn3 N12 C62 -134.3(2) 2 .
O10 Mn3 N12 C62 60.5(4) . .
C59 Mn3 N12 C62 67.2(3) . .
N12 C61 N13 C63 0.1(3) . .
N12 C61 N13 C64 -172.7(3) . .
C62 C63 N13 C61 1.5(4) . .
C62 C63 N13 C64 174.5(3) . .
C65 C64 N13 C61 6.0(5) . .
C69 C64 N13 C61 -172.3(3) . .
C65 C64 N13 C63 -165.8(4) . .
C69 C64 N13 C63 16.0(5) . .
C78 C77 N14 C76 -1.8(4) . .
C78 C77 N14 C73 -180.0(3) . .
N15 C76 N14 C77 0.9(3) . .
N15 C76 N14 C73 179.5(2) . .
C74 C73 N14 C77 160.7(4) . .
C72 C73 N14 C77 -18.6(6) . .
C74 C73 N14 C76 -17.3(5) . .
C72 C73 N14 C76 163.3(3) . .
C77 C78 N15 C76 -1.4(4) . .
C77 C78 N15 Mn3 -176.0(3) . 4
N14 C76 N15 C78 0.3(3) . .
N14 C76 N15 Mn3 177.20(18) . 4
C89 C88 N17 C87 -0.8(4) . .
C89 C88 N17 Mn4 176.8(2) . .
N18 C87 N17 C88 1.2(3) . .
N18 C87 N17 Mn4 -176.3(2) . .
N20 Mn4 N17 C88 37.4(2) 4_454 .
O15 Mn4 N17 C88 -74.3(2) 2 .
O14 Mn4 N17 C88 135.0(2) . .
O13 Mn4 N17 C88 147.0(2) . .
O16 Mn4 N17 C88 -122.6(2) 2 .
C85 Mn4 N17 C88 137.3(2) . .
N20 Mn4 N17 C87 -145.4(3) 4_454 .
O15 Mn4 N17 C87 102.8(3) 2 .
O14 Mn4 N17 C87 -47.8(4) . .
O13 Mn4 N17 C87 -35.9(3) . .
O16 Mn4 N17 C87 54.5(2) 2 .
C85 Mn4 N17 C87 -45.5(3) . .
N17 C87 N18 C89 -1.1(3) . .
N17 C87 N18 C90 169.6(3) . .
C88 C89 N18 C87 0.6(4) . .
C88 C89 N18 C90 -171.5(3) . .
C95 C90 N18 C87 -7.1(6) . .
C91 C90 N18 C87 166.9(4) . .
C95 C90 N18 C89 162.7(4) . .
C91 C90 N18 C89 -23.3(6) . .
N20 C102 N19 C103 -0.4(4) . .
N20 C102 N19 C99 175.5(3) . .
C104 C103 N19 C102 0.6(4) . .
C104 C103 N19 C99 -174.7(4) . .
C98 C99 N19 C102 22.9(5) . .
C100 C99 N19 C102 -158.2(3) . .
C98 C99 N19 C103 -162.1(3) . .
C100 C99 N19 C103 16.7(5) . .
C103 C104 N20 C102 0.4(5) . .
C103 C104 N20 Mn4 177.2(3) . 4
N19 C102 N20 C104 0.0(4) . .
N19 C102 N20 Mn4 -178.0(3) . 4
C115 C114 N22 C113 0.6(5) . .
C115 C114 N22 Mn5 176.0(3) . .
N23 C113 N22 C114 -2.6(5) . .
N23 C113 N22 Mn5 -178.1(3) . .
O20 Mn5 N22 C114 -162.8(4) 2_565 .
N25 Mn5 N22 C114 -31.3(4) 4_464 .
O17 Mn5 N22 C114 96.9(4) . .
O19 Mn5 N22 C114 -112.1(3) 2_565 .
O18 Mn5 N22 C114 74.9(4) . .
C111 Mn5 N22 C114 83.1(4) . .
C112 Mn5 N22 C114 -136.7(4) 2_565 .
O20 Mn5 N22 C113 11.9(3) 2_565 .
N25 Mn5 N22 C113 143.4(3) 4_464 .
O17 Mn5 N22 C113 -88.5(3) . .
O19 Mn5 N22 C113 62.6(4) 2_565 .
O18 Mn5 N22 C113 -110.4(4) . .
C111 Mn5 N22 C113 -102.2(3) . .
C112 Mn5 N22 C113 37.9(4) 2_565 .
N22 C113 N23 C115 3.7(5) . .
N22 C113 N23 C116 -169.2(4) . .
C114 C115 N23 C113 -3.3(5) . .
C114 C115 N23 C116 169.9(4) . .
C121 C116 N23 C113 27.5(7) . .
C117 C116 N23 C113 -149.1(4) . .
C121 C116 N23 C115 -144.5(4) . .
C117 C116 N23 C115 38.9(6) . .
C126 C125 N24 C128 160.0(5) . .
C124 C125 N24 C128 -18.5(7) . .
C126 C125 N24 C129 -24.8(7) . .
C124 C125 N24 C129 156.7(4) . .
N25 C128 N24 C125 175.0(4) . .
N25 C128 N24 C129 -0.8(5) . .
C130 C129 N24 C125 -172.9(4) . .
C130 C129 N24 C128 3.0(6) . .
N24 C128 N25 C130 -1.7(5) . .
N24 C128 N25 Mn5 169.8(3) . 4_565
C129 C130 N25 C128 3.5(5) . .
C129 C130 N25 Mn5 -166.9(3) . 4_565
O2 C7 O1 Mn1 -8.7(4) . .
C1 C7 O1 Mn1 171.6(3) . .
N5 Mn1 O1 C7 -67.4(2) 4_454 .
N2 Mn1 O1 C7 -174.0(2) . .
O3 Mn1 O1 C7 67.7(3) 2 .
O2 Mn1 O1 C7 4.47(18) . .
O4 Mn1 O1 C7 110.69(19) 2 .
O1 C7 O2 Mn1 8.4(3) . .
C1 C7 O2 Mn1 -172.0(3) . .
N5 Mn1 O2 C7 117.69(19) 4_454 .
N2 Mn1 O2 C7 -0.5(5) . .
O3 Mn1 O2 C7 -154.84(18) 2 .
O1 Mn1 O2 C7 -4.44(18) . .
O4 Mn1 O2 C7 -97.47(18) 2 .
O4 C8 O3 Mn1 12.6(3) . 2_554
C4 C8 O3 Mn1 -166.3(3) . 2_554
O3 C8 O4 Mn1 -11.7(3) . 2_554
C4 C8 O4 Mn1 167.2(4) . 2_554
O6 C33 O5 Mn2 14.5(4) . .
C27 C33 O5 Mn2 -168.0(4) . .
N10 Mn2 O5 C33 42.7(3) 4_454 .
N7 Mn2 O5 C33 152.9(2) . .
O7 Mn2 O5 C33 -88.2(2) 2_565 .
O6 Mn2 O5 C33 -8.4(2) . .
O8 Mn2 O5 C33 -122.6(2) 2_565 .
C34 Mn2 O5 C33 -113.8(2) 2_565 .
O5 C33 O6 Mn2 -14.4(4) . .
C27 C33 O6 Mn2 168.1(4) . .
N10 Mn2 O6 C33 -132.7(2) 4_454 .
N7 Mn2 O6 C33 -22.2(3) . .
O7 Mn2 O6 C33 148.0(2) 2_565 .
O5 Mn2 O6 C33 8.5(2) . .
O8 Mn2 O6 C33 88.6(2) 2_565 .
C34 Mn2 O6 C33 118.7(2) 2_565 .
O8 C34 O7 Mn2 -16.0(4) . 2_564
C30 C34 O7 Mn2 167.9(3) . 2_564
O7 C34 O8 Mn2 14.3(3) . 2_564
C30 C34 O8 Mn2 -170.2(4) . 2_564
O10 C59 O9 Mn3 -12.0(4) . .
C53 C59 O9 Mn3 171.1(3) . .
N15 Mn3 O9 C59 -79.65(19) 4_454 .
N12 Mn3 O9 C59 -162.11(19) . .
O12 Mn3 O9 C59 115.74(19) 2 .
O11 Mn3 O9 C59 69.1(2) 2 .
O10 Mn3 O9 C59 6.22(19) . .
O9 C59 O10 Mn3 10.7(3) . .
C53 C59 O10 Mn3 -172.2(3) . .
O9 Mn3 O10 C59 -6.5(2) . .
N15 Mn3 O10 C59 108.8(2) 4_454 .
N12 Mn3 O10 C59 12.8(3) . .
O12 Mn3 O10 C59 -96.3(2) 2 .
O11 Mn3 O10 C59 -153.6(2) 2 .
O12 C60 O11 Mn3 13.2(3) . 2_554
C56 C60 O11 Mn3 -165.1(3) . 2_554
O11 C60 O12 Mn3 -13.5(4) . 2_554
C56 C60 O12 Mn3 164.5(4) . 2_554
O14 C85 O13 Mn4 -16.1(3) . .
C79 C85 O13 Mn4 162.8(3) . .
N20 Mn4 O13 C85 -72.91(17) 4_454 .
N17 Mn4 O13 C85 -162.83(17) . .
O15 Mn4 O13 C85 90.27(18) 2 .
O14 Mn4 O13 C85 9.70(17) . .
O16 Mn4 O13 C85 121.84(17) 2 .
O13 C85 O14 Mn4 16.3(3) . .
C79 C85 O14 Mn4 -162.6(4) . .
N20 Mn4 O14 C85 100.36(18) 4_454 .
N17 Mn4 O14 C85 4.2(3) . .
O15 Mn4 O14 C85 -145.34(18) 2 .
O13 Mn4 O14 C85 -10.03(18) . .
O16 Mn4 O14 C85 -88.30(18) 2 .
O16 C86 O15 Mn4 15.5(4) . 2_554
C82 C86 O15 Mn4 -164.2(3) . 2_554
O15 C86 O16 Mn4 -13.4(3) . 2_554
C82 C86 O16 Mn4 166.3(4) . 2_554
O18 C111 O17 Mn5 -21.8(4) . .
C105 C111 O17 Mn5 162.1(4) . .
N22 Mn5 O17 C111 -153.4(3) . .
O20 Mn5 O17 C111 117.1(3) 2_565 .
N25 Mn5 O17 C111 -54.0(3) 4_464 .
O19 Mn5 O17 C111 67.4(3) 2_565 .
O18 Mn5 O17 C111 11.9(3) . .
C112 Mn5 O17 C111 102.6(3) 2_565 .
O17 C111 O18 Mn5 19.9(4) . .
C105 C111 O18 Mn5 -164.2(4) . .
N22 Mn5 O18 C111 15.1(4) . .
O20 Mn5 O18 C111 -101.9(3) 2_565 .
N25 Mn5 O18 C111 121.9(3) 4_464 .
O17 Mn5 O18 C111 -11.6(2) . .
O19 Mn5 O18 C111 -158.6(3) 2_565 .
C112 Mn5 O18 C111 -131.7(3) 2_565 .
O20 C112 O19 Mn5 17.7(4) . 2_564
C108 C112 O19 Mn5 -160.8(4) . 2_564
O19 C112 O20 Mn5 -19.3(5) . 2_564
C108 C112 O20 Mn5 159.1(4) . 2_564
