#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:32:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210843.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_7210843
loop_
_publ_author_name
'Yang, Yuting'
'Tu, Changzheng'
'Cheng, Feixiang'
'Wang, Fan'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of a series of
 Mn-containing coordination polymers based on
 5-nitro-1,2,3-benzenetricarboxylic acid and different N-donor ligands
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7121
_journal_paper_doi               10.1039/c3ce40772a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C85 H58 Mn7 N13 O50'
_chemical_formula_weight         2446.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 135.955(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.1955(19)
_cell_length_b                   14.1957(10)
_cell_length_c                   33.3812(17)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.48
_cell_volume                     9288.9(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0418
_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)+(0.0702P)²+6.9242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                6884
_reflns_number_total             9130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40772a.txt
_cod_data_source_block           test_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        9288.9(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210843
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0286(5) 0.0715(8) 0.1677(5) 0.066(3) Uani 0.808(5) 1 d PU A 1
H1 H -0.0117 0.0383 0.1391 0.079 Uiso 0.808(5) 1 calc PR A 1
C2 C 0.0433(5) 0.1032(8) 0.2143(4) 0.092(4) Uani 0.808(5) 1 d PU A 1
H2 H 0.0135 0.0917 0.2173 0.110 Uiso 0.808(5) 1 calc PR A 1
C3 C 0.1027(7) 0.1524(10) 0.2565(6) 0.114(5) Uani 0.808(5) 1 d PU A 1
H3 H 0.1131 0.1750 0.2883 0.136 Uiso 0.808(5) 1 calc PR A 1
C4 C 0.1456(5) 0.1680(8) 0.2521(4) 0.093(4) Uani 0.808(5) 1 d PU A 1
H4 H 0.1859 0.2008 0.2811 0.112 Uiso 0.808(5) 1 calc PR A 1
C5 C 0.1305(5) 0.1355(6) 0.2047(3) 0.050(2) Uani 0.808(5) 1 d PU A 1
C6 C 0.1733(6) 0.1480(12) 0.1948(7) 0.057(3) Uani 0.808(5) 1 d PU A 1
C7 C 0.2430(4) 0.1663(7) 0.2405(4) 0.078(3) Uani 0.808(5) 1 d PU A 1
H7 H 0.2623 0.1729 0.2775 0.093 Uiso 0.808(5) 1 calc PR A 1
C8 C 0.2825(6) 0.1745(8) 0.2320(5) 0.090(4) Uani 0.808(5) 1 d PU A 1
H8 H 0.3292 0.1853 0.2626 0.108 Uiso 0.808(5) 1 calc PR A 1
C9 C 0.2516(5) 0.1664(7) 0.1761(4) 0.075(3) Uani 0.808(5) 1 d PU A 1
H9 H 0.2771 0.1731 0.1683 0.090 Uiso 0.808(5) 1 calc PR A 1
C10 C 0.1840(7) 0.1486(11) 0.1330(4) 0.056(3) Uani 0.808(5) 1 d PU A 1
H10 H 0.1642 0.1431 0.0958 0.067 Uiso 0.808(5) 1 calc PR A 1
C11 C 0.11415(19) 0.4619(3) 0.20578(16) 0.0419(9) Uani 1 1 d . . .
H11 H 0.0683 0.4789 0.1783 0.050 Uiso 1 1 calc R . .
C12 C 0.1465(2) 0.4466(3) 0.26126(17) 0.0514(11) Uani 1 1 d . . .
H12 H 0.1228 0.4523 0.2709 0.062 Uiso 1 1 calc R . .
C13 C 0.2142(2) 0.4230(3) 0.30228(16) 0.0496(11) Uani 1 1 d . . .
H13 H 0.2373 0.4128 0.3403 0.059 Uiso 1 1 calc R . .
C14 C 0.24721(19) 0.4146(3) 0.28617(15) 0.0416(9) Uani 1 1 d . . .
H14 H 0.2932 0.3988 0.3133 0.050 Uiso 1 1 calc R . .
C15 C 0.21154(17) 0.4298(2) 0.22931(14) 0.0286(7) Uani 1 1 d . . .
C16 C 0.24445(17) 0.4206(2) 0.20949(14) 0.0286(7) Uani 1 1 d . . .
C17 C 0.31347(18) 0.4056(3) 0.24674(17) 0.0395(9) Uani 1 1 d . . .
H17 H 0.3419 0.4026 0.2863 0.047 Uiso 1 1 calc R . .
C18 C 0.3399(2) 0.3950(3) 0.22504(19) 0.0489(11) Uani 1 1 d . . .
H18 H 0.3865 0.3856 0.2497 0.059 Uiso 1 1 calc R . .
C19 C 0.2972(2) 0.3984(3) 0.16671(19) 0.0510(11) Uani 1 1 d . . .
H19 H 0.3140 0.3898 0.1511 0.061 Uiso 1 1 calc R . .
C20 C 0.2289(2) 0.4147(3) 0.13177(17) 0.0427(10) Uani 1 1 d . . .
H20 H 0.2000 0.4174 0.0922 0.051 Uiso 1 1 calc R . .
C21 C 0.11356(16) 0.7065(2) 0.10729(12) 0.0241(7) Uani 1 1 d . . .
C22 C 0.13906(15) 0.7496(2) 0.08391(13) 0.0224(7) Uani 1 1 d . . .
C23 C 0.18194(16) 0.6948(2) 0.08678(14) 0.0256(7) Uani 1 1 d . . .
H23 H 0.1964 0.6364 0.1048 0.031 Uiso 1 1 calc R . .
C24 C 0.20291(16) 0.7268(2) 0.06305(14) 0.0268(7) Uani 1 1 d . . .
C25 C 0.18354(16) 0.8140(2) 0.03665(14) 0.0280(7) Uani 1 1 d . . .
H25 H 0.1992 0.8349 0.0214 0.034 Uiso 1 1 calc R . .
C26 C 0.14038(16) 0.8698(2) 0.03325(13) 0.0245(7) Uani 1 1 d . . .
C27 C 0.11658(15) 0.8378(2) 0.05611(13) 0.0231(7) Uani 1 1 d . . .
C28 C 0.06810(16) 0.9003(2) 0.05063(13) 0.0218(7) Uani 1 1 d . . .
C29 C 0.11941(18) 0.9622(2) 0.00246(15) 0.0317(8) Uani 1 1 d . . .
C30 C 0.0000 0.5065(4) 0.2500 0.0317(11) Uani 1 2 d S . .
C31 C -0.00174(17) 0.5537(3) 0.21267(14) 0.0323(8) Uani 1 1 d . . .
H31 H -0.0031 0.5205 0.1879 0.039 Uiso 1 1 calc R . .
C32 C -0.00146(18) 0.6514(3) 0.21292(14) 0.0328(8) Uani 1 1 d . A .
C33 C 0.0000 0.7010(4) 0.2500 0.0283(11) Uani 1 2 d S . .
C34 C 0.0000 0.8054(4) 0.2500 0.0370(12) Uani 1 2 d S . .
C35 C -0.0049(2) 0.7020(3) 0.17084(15) 0.0371(9) Uani 1 1 d . . .
C36 C -0.00086(15) 0.3145(2) 0.06838(12) 0.0213(7) Uani 1 1 d . . .
C37 C -0.04810(15) 0.3637(2) 0.06940(13) 0.0216(7) Uani 1 1 d . . .
C38 C -0.06502(16) 0.3134(2) 0.09351(13) 0.0260(7) Uani 1 1 d . . .
H38 H -0.0486 0.2526 0.1074 0.031 Uiso 1 1 calc R . .
C39 C -0.10667(16) 0.3552(2) 0.09647(13) 0.0261(7) Uani 1 1 d . . .
C40 C -0.13367(16) 0.4436(2) 0.07510(14) 0.0254(7) Uani 1 1 d . . .
H40 H -0.1623 0.4691 0.0771 0.030 Uiso 1 1 calc R . .
C41 C -0.11785(16) 0.4945(2) 0.05044(13) 0.0224(7) Uani 1 1 d . . .
C42 C -0.07425(15) 0.4543(2) 0.04765(12) 0.0198(6) Uani 1 1 d . . .
C43 C -0.05459(15) 0.5070(2) 0.02179(13) 0.0199(6) Uani 1 1 d . . .
C44 C -0.14682(16) 0.5933(2) 0.02950(14) 0.0246(7) Uani 1 1 d . . .
C1' C 0.050(3) 0.093(4) 0.178(2) 0.066(3) Uani 0.192(5) 1 d P A 2
H1' H 0.0090 0.0593 0.1513 0.079 Uiso 0.192(5) 1 calc PR A 2
C2' C 0.072(3) 0.136(5) 0.231(3) 0.092(4) Uani 0.192(5) 1 d P A 2
H2' H 0.0451 0.1361 0.2377 0.110 Uiso 0.192(5) 1 calc PR A 2
C3' C 0.137(3) 0.174(4) 0.270(2) 0.114(5) Uani 0.192(5) 1 d P A 2
H3' H 0.1553 0.1996 0.3043 0.136 Uiso 0.192(5) 1 calc PR A 2
C4' C 0.176(3) 0.175(4) 0.260(2) 0.093(4) Uani 0.192(5) 1 d P A 2
H4' H 0.2191 0.2007 0.2877 0.112 Uiso 0.192(5) 1 calc PR A 2
C5' C 0.152(2) 0.137(3) 0.2045(19) 0.050(2) Uani 0.192(5) 1 d P A 2
C6' C 0.189(3) 0.144(6) 0.195(3) 0.057(3) Uani 0.192(5) 1 d P A 2
C7' C 0.263(3) 0.154(4) 0.235(2) 0.078(3) Uani 0.192(5) 1 d P A 2
H7' H 0.2922 0.1528 0.2749 0.093 Uiso 0.192(5) 1 calc PR A 2
C8' C 0.290(3) 0.166(4) 0.214(2) 0.090(4) Uani 0.192(5) 1 d P A 2
H8' H 0.3363 0.1793 0.2400 0.108 Uiso 0.192(5) 1 calc PR A 2
C9' C 0.256(2) 0.159(3) 0.159(2) 0.075(3) Uani 0.192(5) 1 d P A 2
H9' H 0.2761 0.1644 0.1462 0.090 Uiso 0.192(5) 1 calc PR A 2
C10' C 0.176(3) 0.142(5) 0.118(3) 0.056(3) Uani 0.192(5) 1 d P A 2
H10' H 0.1482 0.1329 0.0785 0.067 Uiso 0.192(5) 1 calc PR A 2
Mn1 Mn 0.09630(2) 0.48652(3) 0.09928(2) 0.02206(13) Uani 1 1 d . . .
Mn2 Mn -0.01870(3) 0.69918(3) 0.07161(2) 0.02441(13) Uani 1 1 d . . .
Mn3 Mn 0.03829(2) 0.08330(3) 0.07807(2) 0.02540(14) Uani 1 1 d . . .
Mn4 Mn -0.2500 0.7500 0.0000 0.0351(2) Uani 1 2 d S . .
N2 N 0.14514(16) 0.1387(2) 0.14056(14) 0.0452(9) Uani 1 1 d . A .
N1 N 0.0709(4) 0.0868(6) 0.1618(4) 0.043(2) Uani 0.808(5) 1 d P A 1
N3 N 0.14533(14) 0.4535(2) 0.18929(11) 0.0282(6) Uani 1 1 d . . .
N4 N 0.20192(14) 0.4270(2) 0.15173(12) 0.0313(7) Uani 1 1 d . . .
N5 N -0.12207(15) 0.3020(2) 0.12392(13) 0.0346(7) Uani 1 1 d . . .
N6 N 0.24476(15) 0.6639(2) 0.06335(14) 0.0352(7) Uani 1 1 d . . .
N7 N 0.0000 0.4033(3) 0.2500 0.0380(10) Uani 1 2 d S . .
O1 O 0.00092(12) 0.22736(16) 0.07153(10) 0.0323(6) Uani 1 1 d . A .
O2 O 0.03217(11) 0.36410(16) 0.06391(10) 0.0283(5) Uani 1 1 d . . .
O3 O -0.00106(10) 0.55716(15) 0.05641(9) 0.0230(5) Uani 1 1 d . A .
O4 O -0.08984(11) 0.49511(17) -0.03009(9) 0.0280(5) Uani 1 1 d . . .
O5 O -0.15211(15) 0.3433(2) 0.13262(13) 0.0505(7) Uani 1 1 d . . .
O6 O -0.10400(15) 0.2199(2) 0.13678(13) 0.0494(7) Uani 1 1 d . . .
O7 O -0.19136(13) 0.61755(18) 0.02678(12) 0.0414(7) Uani 1 1 d . . .
O8 O -0.12350(12) 0.64531(16) 0.01625(10) 0.0304(5) Uani 1 1 d . A .
O9 O 0.07484(12) 0.75494(16) 0.10509(10) 0.0305(5) Uani 1 1 d . A .
O10 O 0.13436(11) 0.62500(16) 0.12783(9) 0.0284(5) Uani 1 1 d . . .
O11 O 0.26970(17) 0.5945(2) 0.09418(15) 0.0617(9) Uani 1 1 d . . .
O12 O 0.25198(14) 0.6840(2) 0.03251(12) 0.0457(7) Uani 1 1 d . . .
O13 O 0.00523(10) 0.89212(15) 0.00572(9) 0.0232(5) Uani 1 1 d . . .
O14 O 0.09393(11) 0.95888(16) 0.08946(10) 0.0313(5) Uani 1 1 d . . .
O15 O 0.05701(12) 0.98344(16) -0.03591(10) 0.0319(6) Uani 1 1 d . . .
O16 O 0.16555(15) 1.0104(2) 0.01547(15) 0.0639(10) Uani 1 1 d . . .
O17 O -0.0234(4) 0.7868(4) 0.1612(3) 0.091(2) Uani 0.808(5) 1 d P A 1
O18 O 0.00348(14) 0.65507(18) 0.14514(11) 0.0398(6) Uani 1 1 d . A .
O19 O -0.05565(17) 0.8485(3) 0.21947(16) 0.0742(10) Uani 1 1 d . . .
O20 O 0.01272(15) 0.3628(2) 0.22625(12) 0.0503(7) Uani 1 1 d . . .
O21 O -0.04499(15) 0.83810(17) 0.07528(12) 0.0462(7) Uani 1 1 d D A .
H21B H -0.0413 0.8915 0.0661 0.055 Uiso 1 1 d RD . .
H21A H -0.0413 0.8448 0.1025 0.055 Uiso 1 1 d RD . .
O22 O -0.06299(12) 0.73781(17) -0.01299(10) 0.0318(6) Uani 1 1 d D A .
H22B H -0.0586 0.6962 -0.0285 0.038 Uiso 1 1 d RD . .
H22A H -0.0408 0.7888 -0.0029 0.038 Uiso 1 1 d RD . .
O23 O -0.16947(16) 0.8175(2) 0.08360(13) 0.0677(9) Uani 1 1 d D . .
H23B H -0.1406 0.7783 0.1099 0.081 Uiso 1 1 d RD . .
H23A H -0.1575 0.8742 0.0866 0.081 Uiso 1 1 d RD . .
O24 O -0.29116(14) 0.69626(19) 0.03149(12) 0.0456(7) Uani 1 1 d D . .
H24B H -0.3072 0.6412 0.0235 0.055 Uiso 1 1 d RD . .
H24A H -0.3167 0.7374 0.0265 0.055 Uiso 1 1 d RD . .
O25 O 0.6458(2) 0.4992(3) 0.9193(2) 0.0743(14) Uani 0.808(5) 1 d P A 1
O17' O 0.0145(18) 0.779(2) 0.1802(13) 0.091(2) Uani 0.192(5) 1 d P A 2
O25' O 0.5680(10) 0.4865(11) 0.8166(9) 0.0743(14) Uani 0.192(5) 1 d P A 2
N1' N 0.088(3) 0.105(3) 0.172(2) 0.043(2) Uani 0.192(5) 1 d P A 2
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
N1 C1 C2 122.2(9) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.0(10) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C4 C3 C2 120.2(12) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.7(11) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
N1 C5 C4 119.7(8) . .
N1 C5 C6 114.4(9) . .
C4 C5 C6 125.9(11) . .
N2 C6 C7 119.2(11) . .
N2 C6 C5 119.8(10) . .
C7 C6 C5 120.9(13) . .
C8 C7 C6 121.1(10) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 117.7(9) . .
C7 C8 H8 121.1 . .
C9 C8 H8 121.1 . .
C10 C9 C8 119.4(9) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
N2 C10 C9 123.7(8) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 C12 123.1(4) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C13 C12 C11 119.1(4) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 118.6(4) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C13 C14 C15 119.6(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N3 C15 C14 121.6(3) . .
N3 C15 C16 116.6(3) . .
C14 C15 C16 121.8(3) . .
N4 C16 C17 121.7(3) . .
N4 C16 C15 115.5(3) . .
C17 C16 C15 122.8(3) . .
C18 C17 C16 119.5(4) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C19 C18 C17 119.4(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 118.4(4) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
N4 C20 C19 123.5(4) . .
N4 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
O9 C21 O10 125.9(3) . .
O9 C21 C22 117.7(3) . .
O10 C21 C22 116.4(3) . .
C23 C22 C27 120.2(3) . .
C23 C22 C21 116.8(3) . .
C27 C22 C21 122.8(3) . .
C24 C23 C22 119.7(3) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 122.1(3) . .
C23 C24 N6 118.3(3) . .
C25 C24 N6 119.6(3) . .
C24 C25 C26 119.0(3) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 120.3(3) . .
C25 C26 C29 116.5(3) . .
C27 C26 C29 123.2(3) . .
C26 C27 C22 118.7(3) . .
C26 C27 C28 118.9(3) . .
C22 C27 C28 122.4(3) . .
O14 C28 O13 124.9(3) . .
O14 C28 C27 117.4(3) . .
O13 C28 C27 117.6(3) . .
O16 C29 O15 124.8(3) . .
O16 C29 C26 116.4(3) . .
O15 C29 C26 118.7(3) . .
C31 C30 C31 122.1(5) 2 .
C31 C30 N7 119.0(2) 2 .
C31 C30 N7 119.0(2) . .
C30 C31 C32 118.8(3) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C31 C32 C33 120.3(3) . .
C31 C32 C35 118.1(3) . .
C33 C32 C35 121.6(4) . .
C32 C33 C32 119.6(5) 2 .
C32 C33 C34 120.2(2) 2 .
C32 C33 C34 120.2(2) . .
O19 C34 O19 121.7(6) 2 .
O19 C34 C33 119.2(3) 2 .
O19 C34 C33 119.2(3) . .
O17' C35 O18 114.0(12) . .
O17' C35 O17 36.4(14) . .
O18 C35 O17 126.1(4) . .
O17' C35 C32 119.5(13) . .
O18 C35 C32 118.1(3) . .
O17 C35 C32 115.4(4) . .
O1 C36 O2 125.5(3) . .
O1 C36 C37 116.0(3) . .
O2 C36 C37 118.6(3) . .
C38 C37 C42 120.0(3) . .
C38 C37 C36 116.4(3) . .
C42 C37 C36 123.5(3) . .
C39 C38 C37 118.9(3) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C40 C39 C38 122.6(3) . .
C40 C39 N5 119.4(3) . .
C38 C39 N5 118.0(3) . .
C39 C40 C41 119.4(3) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C40 C41 C42 119.5(3) . .
C40 C41 C44 117.3(3) . .
C42 C41 C44 123.2(3) . .
C37 C42 C41 119.7(3) . .
C37 C42 C43 118.5(3) . .
C41 C42 C43 121.8(3) . .
O4 C43 O3 125.6(3) . .
O4 C43 C42 118.2(3) . .
O3 C43 C42 116.1(3) . .
O7 C44 O8 124.6(3) . .
O7 C44 C41 118.1(3) . .
O8 C44 C41 117.3(3) . .
N1' C1' C2' 117(5) . .
N1' C1' H1' 121.5 . .
C2' C1' H1' 121.5 . .
C3' C2' C1' 114(6) . .
C3' C2' H2' 123.0 . .
C1' C2' H2' 123.0 . .
C4' C3' C2' 122(5) . .
C4' C3' H3' 118.9 . .
C2' C3' H3' 118.9 . .
C3' C4' C5' 125(5) . .
C3' C4' H4' 117.6 . .
C5' C4' H4' 117.6 . .
N1' C5' C6' 133(6) . .
N1' C5' C4' 105(4) . .
C6' C5' C4' 122(6) . .
N2 C6' C5' 103(6) . .
N2 C6' C7' 125(6) . .
C5' C6' C7' 132(7) . .
C8' C7' C6' 120(5) . .
C8' C7' H7' 120.0 . .
C6' C7' H7' 120.0 . .
C9' C8' C7' 126(5) . .
C9' C8' H8' 116.9 . .
C7' C8' H8' 116.9 . .
C8' C9' C10' 112(4) . .
C8' C9' H9' 123.9 . .
C10' C9' H9' 123.9 . .
N2 C10' C9' 122(4) . .
N2 C10' H10' 119.0 . .
C9' C10' H10' 119.0 . .
O10 Mn1 O2 162.87(9) . .
O10 Mn1 O4 89.72(9) . 5_565
O2 Mn1 O4 96.73(9) . 5_565
O10 Mn1 O3 82.09(8) . .
O2 Mn1 O3 81.31(8) . .
O4 Mn1 O3 97.97(8) 5_565 .
O10 Mn1 N4 92.25(10) . .
O2 Mn1 N4 104.01(10) . .
O4 Mn1 N4 85.79(9) 5_565 .
O3 Mn1 N4 173.15(10) . .
O10 Mn1 N3 88.09(9) . .
O2 Mn1 N3 91.81(9) . .
O4 Mn1 N3 157.51(9) 5_565 .
O3 Mn1 N3 103.88(9) . .
N4 Mn1 N3 71.95(10) . .
O21 Mn2 O9 88.67(10) . .
O21 Mn2 O18 91.81(10) . .
O9 Mn2 O18 105.89(10) . .
O21 Mn2 O22 86.73(9) . .
O9 Mn2 O22 85.81(9) . .
O18 Mn2 O22 168.18(10) . .
O21 Mn2 O8 93.25(10) . .
O9 Mn2 O8 165.60(9) . .
O18 Mn2 O8 88.32(10) . .
O22 Mn2 O8 80.06(9) . .
O21 Mn2 O3 173.12(9) . .
O9 Mn2 O3 93.48(8) . .
O18 Mn2 O3 93.87(9) . .
O22 Mn2 O3 86.92(8) . .
O8 Mn2 O3 83.06(8) . .
O13 Mn3 O15 86.76(9) 5_565 5_565
O13 Mn3 O14 91.42(8) 5_565 1_545
O15 Mn3 O14 99.13(9) 5_565 1_545
O13 Mn3 O1 86.31(9) 5_565 .
O15 Mn3 O1 93.39(9) 5_565 .
O14 Mn3 O1 167.13(9) 1_545 .
O13 Mn3 N2 106.61(11) 5_565 .
O15 Mn3 N2 166.47(11) 5_565 .
O14 Mn3 N2 78.87(10) 1_545 .
O1 Mn3 N2 89.63(10) . .
O13 Mn3 N1 167.0(3) 5_565 .
O15 Mn3 N1 91.4(2) 5_565 .
O14 Mn3 N1 101.6(3) 1_545 .
O1 Mn3 N1 81.0(3) . .
N2 Mn3 N1 76.0(2) . .
O13 Mn3 N1' 163.1(12) 5_565 .
O15 Mn3 N1' 101.4(12) 5_565 .
O14 Mn3 N1' 101.7(14) 1_545 .
O1 Mn3 N1' 78.6(13) . .
N2 Mn3 N1' 66.2(13) . .
N1 Mn3 N1' 10.2(13) . .
O23 Mn4 O23 180.00(16) . 7_465
O23 Mn4 O24 87.84(12) . .
O23 Mn4 O24 92.16(12) 7_465 .
O23 Mn4 O24 92.16(12) . 7_465
O23 Mn4 O24 87.84(12) 7_465 7_465
O24 Mn4 O24 180.00(11) . 7_465
O23 Mn4 O7 86.13(12) . 7_465
O23 Mn4 O7 93.87(12) 7_465 7_465
O24 Mn4 O7 89.43(9) . 7_465
O24 Mn4 O7 90.57(9) 7_465 7_465
O23 Mn4 O7 93.87(12) . .
O23 Mn4 O7 86.13(12) 7_465 .
O24 Mn4 O7 90.57(9) . .
O24 Mn4 O7 89.43(9) 7_465 .
O7 Mn4 O7 180.0 7_465 .
C6' N2 C10 101(3) . .
C6' N2 C6 18(3) . .
C10 N2 C6 118.7(7) . .
C6' N2 C10' 114(4) . .
C10 N2 C10' 13(3) . .
C6 N2 C10' 132(2) . .
C6' N2 Mn3 128(4) . .
C10 N2 Mn3 128.0(5) . .
C6 N2 Mn3 112.4(6) . .
C10' N2 Mn3 115(2) . .
C1 N1 C5 118.3(10) . .
C1 N1 Mn3 124.3(6) . .
C5 N1 Mn3 114.2(7) . .
C11 N3 C15 118.0(3) . .
C11 N3 Mn1 124.7(2) . .
C15 N3 Mn1 117.1(2) . .
C20 N4 C16 117.5(3) . .
C20 N4 Mn1 124.5(2) . .
C16 N4 Mn1 116.8(2) . .
O6 N5 O5 124.0(3) . .
O6 N5 C39 118.3(3) . .
O5 N5 C39 117.7(3) . .
O12 N6 O11 123.9(3) . .
O12 N6 C24 118.1(3) . .
O11 N6 C24 118.0(3) . .
O20 N7 O20 124.0(5) 2 .
O20 N7 C30 118.0(2) 2 .
O20 N7 C30 118.0(2) . .
C36 O1 Mn3 155.2(2) . .
C36 O2 Mn1 142.1(2) . .
C43 O3 Mn2 113.70(18) . .
C43 O3 Mn1 116.29(18) . .
Mn2 O3 Mn1 129.65(10) . .
C43 O4 Mn1 145.9(2) . 5_565
C44 O7 Mn4 133.2(2) . .
C44 O8 Mn2 129.1(2) . .
C21 O9 Mn2 121.6(2) . .
C21 O10 Mn1 136.5(2) . .
C28 O13 Mn3 122.65(19) . 5_565
C28 O14 Mn3 123.0(2) . 1_565
C29 O15 Mn3 137.0(2) . 5_565
C35 O18 Mn2 126.4(2) . .
Mn2 O21 H21B 131.6 . .
Mn2 O21 H21A 112.7 . .
H21B O21 H21A 109.5 . .
Mn2 O22 H22B 114.5 . .
Mn2 O22 H22A 97.4 . .
H22B O22 H22A 116.2 . .
Mn4 O23 H23B 112.3 . .
Mn4 O23 H23A 121.8 . .
H23B O23 H23A 119.6 . .
Mn4 O24 H24B 121.2 . .
Mn4 O24 H24A 109.5 . .
H24B O24 H24A 113.0 . .
C5' N1' C1' 137(6) . .
C5' N1' Mn3 107(4) . .
C1' N1' Mn3 116(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.358(17) .
C1 C2 1.367(16) .
C1 H1 0.9300 .
C2 C3 1.374(15) .
C2 H2 0.9300 .
C3 C4 1.337(16) .
C3 H3 0.9300 .
C4 C5 1.390(12) .
C4 H4 0.9300 .
C5 N1 1.376(12) .
C5 C6 1.473(16) .
C6 N2 1.363(17) .
C6 C7 1.395(15) .
C7 C8 1.338(14) .
C7 H7 0.9300 .
C8 C9 1.385(15) .
C8 H8 0.9300 .
C9 C10 1.350(16) .
C9 H9 0.9300 .
C10 N2 1.298(17) .
C10 H10 0.9300 .
C11 N3 1.336(4) .
C11 C12 1.371(5) .
C11 H11 0.9300 .
C12 C13 1.368(6) .
C12 H12 0.9300 .
C13 C14 1.375(6) .
C13 H13 0.9300 .
C14 C15 1.384(5) .
C14 H14 0.9300 .
C15 N3 1.341(4) .
C15 C16 1.483(5) .
C16 N4 1.356(4) .
C16 C17 1.379(5) .
C17 C18 1.372(6) .
C17 H17 0.9300 .
C18 C19 1.368(6) .
C18 H18 0.9300 .
C19 C20 1.377(5) .
C19 H19 0.9300 .
C20 N4 1.335(5) .
C20 H20 0.9300 .
C21 O9 1.247(4) .
C21 O10 1.254(4) .
C21 C22 1.519(4) .
C22 C23 1.382(4) .
C22 C27 1.409(4) .
C23 C24 1.363(5) .
C23 H23 0.9300 .
C24 C25 1.383(5) .
C24 N6 1.474(4) .
C25 C26 1.387(5) .
C25 H25 0.9300 .
C26 C27 1.406(4) .
C26 C29 1.500(5) .
C27 C28 1.526(4) .
C28 O14 1.243(4) .
C28 O13 1.258(4) .
C29 O16 1.240(4) .
C29 O15 1.260(4) .
C30 C31 1.385(4) 2
C30 C31 1.385(4) .
C30 N7 1.465(7) .
C31 C32 1.387(5) .
C31 H31 0.9300 .
C32 C33 1.398(4) .
C32 C35 1.517(5) .
C33 C32 1.398(4) 2
C33 C34 1.482(7) .
C34 O19 1.255(4) 2
C34 O19 1.255(4) .
C35 O17' 1.16(4) .
C35 O18 1.236(4) .
C35 O17 1.259(6) .
C36 O1 1.239(4) .
C36 O2 1.259(4) .
C36 C37 1.526(4) .
C37 C38 1.392(4) .
C37 C42 1.398(4) .
C38 C39 1.382(5) .
C38 H38 0.9300 .
C39 C40 1.372(5) .
C39 N5 1.473(4) .
C40 C41 1.388(4) .
C40 H40 0.9300 .
C41 C42 1.418(4) .
C41 C44 1.517(4) .
C42 C43 1.517(4) .
C43 O4 1.241(4) .
C43 O3 1.270(4) .
C44 O7 1.241(4) .
C44 O8 1.261(4) .
C1' N1' 1.26(9) .
C1' C2' 1.52(9) .
C1' H1' 0.9300 .
C2' C3' 1.39(9) .
C2' H2' 0.9300 .
C3' C4' 1.35(9) .
C3' H3' 0.9300 .
C4' C5' 1.54(6) .
C4' H4' 0.9300 .
C5' N1' 1.35(7) .
C5' C6' 1.27(9) .
C6' N2 1.28(8) .
C6' C7' 1.48(9) .
C7' C8' 1.37(9) .
C7' H7' 0.9300 .
C8' C9' 1.32(8) .
C8' H8' 0.9300 .
C9' C10' 1.60(8) .
C9' H9' 0.9300 .
C10' N2 1.52(8) .
C10' H10' 0.9300 .
Mn1 O10 2.110(2) .
Mn1 O2 2.148(2) .
Mn1 O4 2.198(2) 5_565
Mn1 O3 2.223(2) .
Mn1 N4 2.270(3) .
Mn1 N3 2.278(3) .
Mn2 O21 2.141(2) .
Mn2 O9 2.143(2) .
Mn2 O18 2.145(2) .
Mn2 O22 2.183(2) .
Mn2 O8 2.209(2) .
Mn2 O3 2.221(2) .
Mn3 O13 2.125(2) 5_565
Mn3 O15 2.159(2) 5_565
Mn3 O14 2.206(2) 1_545
Mn3 O1 2.238(2) .
Mn3 N2 2.239(3) .
Mn3 N1 2.230(11) .
Mn3 N1' 2.35(6) .
Mn4 O23 2.180(3) .
Mn4 O23 2.180(3) 7_465
Mn4 O24 2.188(3) .
Mn4 O24 2.188(3) 7_465
Mn4 O7 2.223(2) 7_465
Mn4 O7 2.223(2) .
N5 O6 1.220(4) .
N5 O5 1.225(4) .
N6 O12 1.218(4) .
N6 O11 1.218(4) .
N7 O20 1.223(3) 2
N7 O20 1.223(3) .
O4 Mn1 2.198(2) 5_565
O13 Mn3 2.125(2) 5_565
O14 Mn3 2.206(2) 1_565
O15 Mn3 2.159(2) 5_565
O21 H21B 0.8517 .
O21 H21A 0.8428 .
O22 H22B 0.8512 .
O22 H22A 0.8513 .
O23 H23B 0.8455 .
O23 H23A 0.8505 .
O24 H24B 0.8450 .
O24 H24A 0.8455 .
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
N1 C1 C2 C3 0.2(17) . .
C1 C2 C3 C4 -0.6(17) . .
C2 C3 C4 C5 0.6(17) . .
C3 C4 C5 N1 -0.1(15) . .
C3 C4 C5 C6 180.0(12) . .
N1 C5 C6 N2 19.6(16) . .
C4 C5 C6 N2 -160.5(10) . .
N1 C5 C6 C7 -158.3(11) . .
C4 C5 C6 C7 21.6(19) . .
N2 C6 C7 C8 -0.2(18) . .
C5 C6 C7 C8 177.7(11) . .
C6 C7 C8 C9 1.4(16) . .
C7 C8 C9 C10 -1.5(16) . .
C8 C9 C10 N2 0.3(19) . .
N3 C11 C12 C13 1.0(7) . .
C11 C12 C13 C14 -0.5(7) . .
C12 C13 C14 C15 -0.2(7) . .
C13 C14 C15 N3 0.6(6) . .
C13 C14 C15 C16 -179.3(4) . .
N3 C15 C16 N4 -7.0(4) . .
C14 C15 C16 N4 172.8(3) . .
N3 C15 C16 C17 173.7(3) . .
C14 C15 C16 C17 -6.5(5) . .
N4 C16 C17 C18 -1.2(6) . .
C15 C16 C17 C18 178.1(4) . .
C16 C17 C18 C19 -0.9(6) . .
C17 C18 C19 C20 1.6(7) . .
C18 C19 C20 N4 -0.4(7) . .
O9 C21 C22 C23 180.0(3) . .
O10 C21 C22 C23 0.8(4) . .
O9 C21 C22 C27 -5.2(4) . .
O10 C21 C22 C27 175.6(3) . .
C27 C22 C23 C24 0.6(5) . .
C21 C22 C23 C24 175.6(3) . .
C22 C23 C24 C25 1.1(5) . .
C22 C23 C24 N6 -175.9(3) . .
C23 C24 C25 C26 -1.3(5) . .
N6 C24 C25 C26 175.7(3) . .
C24 C25 C26 C27 -0.3(5) . .
C24 C25 C26 C29 -178.1(3) . .
C25 C26 C27 C22 1.9(5) . .
C29 C26 C27 C22 179.6(3) . .
C25 C26 C27 C28 -178.9(3) . .
C29 C26 C27 C28 -1.2(5) . .
C23 C22 C27 C26 -2.1(4) . .
C21 C22 C27 C26 -176.7(3) . .
C23 C22 C27 C28 178.7(3) . .
C21 C22 C27 C28 4.1(4) . .
C26 C27 C28 O14 -88.3(4) . .
C22 C27 C28 O14 90.9(4) . .
C26 C27 C28 O13 88.0(4) . .
C22 C27 C28 O13 -92.8(4) . .
C25 C26 C29 O16 -46.7(5) . .
C27 C26 C29 O16 135.6(4) . .
C25 C26 C29 O15 130.3(3) . .
C27 C26 C29 O15 -47.4(5) . .
C31 C30 C31 C32 0.2(2) 2 .
N7 C30 C31 C32 -179.8(2) . .
C30 C31 C32 C33 -0.5(5) . .
C30 C31 C32 C35 -178.7(3) . .
C31 C32 C33 C32 0.3(2) . 2
C35 C32 C33 C32 178.4(4) . 2
C31 C32 C33 C34 -179.7(2) . .
C35 C32 C33 C34 -1.6(4) . .
C32 C33 C34 O19 94.3(3) 2 2
C32 C33 C34 O19 -85.7(3) . 2
C32 C33 C34 O19 -85.7(3) 2 .
C32 C33 C34 O19 94.3(3) . .
C31 C32 C35 O17' -158.0(16) . .
C33 C32 C35 O17' 23.8(17) . .
C31 C32 C35 O18 -11.7(5) . .
C33 C32 C35 O18 170.1(3) . .
C31 C32 C35 O17 161.0(5) . .
C33 C32 C35 O17 -17.2(6) . .
O1 C36 C37 C38 22.0(4) . .
O2 C36 C37 C38 -158.7(3) . .
O1 C36 C37 C42 -157.9(3) . .
O2 C36 C37 C42 21.4(4) . .
C42 C37 C38 C39 -1.3(5) . .
C36 C37 C38 C39 178.9(3) . .
C37 C38 C39 C40 1.9(5) . .
C37 C38 C39 N5 -178.0(3) . .
C38 C39 C40 C41 -1.3(5) . .
N5 C39 C40 C41 178.5(3) . .
C39 C40 C41 C42 0.2(5) . .
C39 C40 C41 C44 -177.7(3) . .
C38 C37 C42 C41 0.2(4) . .
C36 C37 C42 C41 -180.0(3) . .
C38 C37 C42 C43 179.9(3) . .
C36 C37 C42 C43 -0.2(4) . .
C40 C41 C42 C37 0.4(4) . .
C44 C41 C42 C37 178.2(3) . .
C40 C41 C42 C43 -179.3(3) . .
C44 C41 C42 C43 -1.6(5) . .
C37 C42 C43 O4 87.6(4) . .
C41 C42 C43 O4 -92.6(4) . .
C37 C42 C43 O3 -89.6(3) . .
C41 C42 C43 O3 90.1(3) . .
C40 C41 C44 O7 -11.5(5) . .
C42 C41 C44 O7 170.7(3) . .
C40 C41 C44 O8 168.2(3) . .
C42 C41 C44 O8 -9.6(5) . .
N1' C1' C2' C3' -7(8) . .
C1' C2' C3' C4' 2(9) . .
C2' C3' C4' C5' 1(9) . .
C3' C4' C5' N1' 0(7) . .
C3' C4' C5' C6' 176(7) . .
N1' C5' C6' N2 18(11) . .
C4' C5' C6' N2 -157(4) . .
N1' C5' C6' C7' -160(6) . .
C4' C5' C6' C7' 25(13) . .
N2 C6' C7' C8' 5(10) . .
C5' C6' C7' C8' -177(8) . .
C6' C7' C8' C9' -8(9) . .
C7' C8' C9' C10' 3(8) . .
C8' C9' C10' N2 3(8) . .
C5' C6' N2 C10 179(5) . .
C7' C6' N2 C10 -3(8) . .
C5' C6' N2 C6 13(9) . .
C7' C6' N2 C6 -169(20) . .
C5' C6' N2 C10' -178(5) . .
C7' C6' N2 C10' 1(9) . .
C5' C6' N2 Mn3 -18(8) . .
C7' C6' N2 Mn3 161(5) . .
C9 C10 N2 C6' -4(4) . .
C9 C10 N2 C6 1.0(19) . .
C9 C10 N2 C10' -169(16) . .
C9 C10 N2 Mn3 -167.5(9) . .
C7 C6 N2 C6' 15(13) . .
C5 C6 N2 C6' -163(15) . .
C7 C6 N2 C10 -1.0(17) . .
C5 C6 N2 C10 -178.9(11) . .
C7 C6 N2 C10' 2(4) . .
C5 C6 N2 C10' -176(4) . .
C7 C6 N2 Mn3 169.2(10) . .
C5 C6 N2 Mn3 -8.7(14) . .
C9' C10' N2 C6' -5(8) . .
C9' C10' N2 C10 11(10) . .
C9' C10' N2 C6 -1(8) . .
C9' C10' N2 Mn3 -168(4) . .
O13 Mn3 N2 C6' 175(4) 5_565 .
O15 Mn3 N2 C6' -14(4) 5_565 .
O14 Mn3 N2 C6' -97(4) 1_545 .
O1 Mn3 N2 C6' 89(4) . .
N1 Mn3 N2 C6' 8(4) . .
N1' Mn3 N2 C6' 11(5) . .
O13 Mn3 N2 C10 -25.6(9) 5_565 .
O15 Mn3 N2 C10 145.3(9) 5_565 .
O14 Mn3 N2 C10 62.5(9) 1_545 .
O1 Mn3 N2 C10 -111.7(9) . .
N1 Mn3 N2 C10 167.5(9) . .
N1' Mn3 N2 C10 170.7(17) . .
O13 Mn3 N2 C6 165.3(7) 5_565 .
O15 Mn3 N2 C6 -23.8(9) 5_565 .
O14 Mn3 N2 C6 -106.6(7) 1_545 .
O1 Mn3 N2 C6 79.3(7) . .
N1 Mn3 N2 C6 -1.5(7) . .
N1' Mn3 N2 C6 1.6(16) . .
O13 Mn3 N2 C10' -25(3) 5_565 .
O15 Mn3 N2 C10' 146(3) 5_565 .
O14 Mn3 N2 C10' 63(3) 1_545 .
O1 Mn3 N2 C10' -111(3) . .
N1 Mn3 N2 C10' 168(3) . .
N1' Mn3 N2 C10' 171(3) . .
C2 C1 N1 C5 0.3(17) . .
C2 C1 N1 Mn3 -158.2(9) . .
C4 C5 N1 C1 -0.4(14) . .
C6 C5 N1 C1 179.6(11) . .
C4 C5 N1 Mn3 160.2(8) . .
C6 C5 N1 Mn3 -19.8(11) . .
O13 Mn3 N1 C1 67.9(12) 5_565 .
O15 Mn3 N1 C1 -14.0(9) 5_565 .
O14 Mn3 N1 C1 -113.6(9) 1_545 .
O1 Mn3 N1 C1 79.3(9) . .
N2 Mn3 N1 C1 171.1(10) . .
N1' Mn3 N1 C1 155(10) . .
O13 Mn3 N1 C5 -91.4(12) 5_565 .
O15 Mn3 N1 C5 -173.2(7) 5_565 .
O14 Mn3 N1 C5 87.2(7) 1_545 .
O1 Mn3 N1 C5 -80.0(7) . .
N2 Mn3 N1 C5 11.9(6) . .
N1' Mn3 N1 C5 -4(9) . .
C12 C11 N3 C15 -0.6(6) . .
C12 C11 N3 Mn1 -176.1(3) . .
C14 C15 N3 C11 -0.2(5) . .
C16 C15 N3 C11 179.7(3) . .
C14 C15 N3 Mn1 175.6(3) . .
C16 C15 N3 Mn1 -4.5(4) . .
O10 Mn1 N3 C11 91.5(3) . .
O2 Mn1 N3 C11 -71.4(3) . .
O4 Mn1 N3 C11 176.1(3) 5_565 .
O3 Mn1 N3 C11 10.1(3) . .
N4 Mn1 N3 C11 -175.5(3) . .
O10 Mn1 N3 C15 -84.0(2) . .
O2 Mn1 N3 C15 113.2(2) . .
O4 Mn1 N3 C15 0.7(4) 5_565 .
O3 Mn1 N3 C15 -165.3(2) . .
N4 Mn1 N3 C15 9.0(2) . .
C19 C20 N4 C16 -1.6(6) . .
C19 C20 N4 Mn1 165.3(3) . .
C17 C16 N4 C20 2.3(5) . .
C15 C16 N4 C20 -177.0(3) . .
C17 C16 N4 Mn1 -165.5(3) . .
C15 C16 N4 Mn1 15.2(4) . .
O10 Mn1 N4 C20 -92.6(3) . .
O2 Mn1 N4 C20 92.9(3) . .
O4 Mn1 N4 C20 -3.0(3) 5_565 .
O3 Mn1 N4 C20 -126.6(7) . .
N3 Mn1 N4 C20 -179.8(3) . .
O10 Mn1 N4 C16 74.3(2) . .
O2 Mn1 N4 C16 -100.2(2) . .
O4 Mn1 N4 C16 163.9(3) 5_565 .
O3 Mn1 N4 C16 40.3(9) . .
N3 Mn1 N4 C16 -12.9(2) . .
C40 C39 N5 O6 171.9(3) . .
C38 C39 N5 O6 -8.2(5) . .
C40 C39 N5 O5 -8.4(5) . .
C38 C39 N5 O5 171.5(3) . .
C23 C24 N6 O12 165.5(3) . .
C25 C24 N6 O12 -11.5(5) . .
C23 C24 N6 O11 -14.0(5) . .
C25 C24 N6 O11 168.9(3) . .
C31 C30 N7 O20 15.0(2) 2 2
C31 C30 N7 O20 -165.0(2) . 2
C31 C30 N7 O20 -165.0(2) 2 .
C31 C30 N7 O20 15.0(2) . .
O2 C36 O1 Mn3 5.3(7) . .
C37 C36 O1 Mn3 -175.4(4) . .
O13 Mn3 O1 C36 -66.5(5) 5_565 .
O15 Mn3 O1 C36 -153.0(5) 5_565 .
O14 Mn3 O1 C36 13.7(8) 1_545 .
N2 Mn3 O1 C36 40.2(5) . .
N1 Mn3 O1 C36 116.1(6) . .
N1' Mn3 O1 C36 106.0(14) . .
O1 C36 O2 Mn1 -132.2(3) . .
C37 C36 O2 Mn1 48.5(5) . .
O10 Mn1 O2 C36 -53.5(5) . .
O4 Mn1 O2 C36 -165.0(3) 5_565 .
O3 Mn1 O2 C36 -67.9(3) . .
N4 Mn1 O2 C36 107.7(3) . .
N3 Mn1 O2 C36 35.9(3) . .
O4 C43 O3 Mn2 99.5(3) . .
C42 C43 O3 Mn2 -83.5(3) . .
O4 C43 O3 Mn1 -86.8(3) . .
C42 C43 O3 Mn1 90.2(3) . .
O21 Mn2 O3 C43 -53.9(8) . .
O9 Mn2 O3 C43 -162.0(2) . .
O18 Mn2 O3 C43 91.8(2) . .
O22 Mn2 O3 C43 -76.4(2) . .
O8 Mn2 O3 C43 4.0(2) . .
O21 Mn2 O3 Mn1 133.3(7) . .
O9 Mn2 O3 Mn1 25.26(13) . .
O18 Mn2 O3 Mn1 -80.95(14) . .
O22 Mn2 O3 Mn1 110.87(13) . .
O8 Mn2 O3 Mn1 -168.78(13) . .
O10 Mn1 O3 C43 172.3(2) . .
O2 Mn1 O3 C43 -12.0(2) . .
O4 Mn1 O3 C43 83.7(2) 5_565 .
N4 Mn1 O3 C43 -153.3(7) . .
N3 Mn1 O3 C43 -101.7(2) . .
O10 Mn1 O3 Mn2 -15.13(12) . .
O2 Mn1 O3 Mn2 160.63(14) . .
O4 Mn1 O3 Mn2 -103.73(13) 5_565 .
N4 Mn1 O3 Mn2 19.3(8) . .
N3 Mn1 O3 Mn2 70.91(14) . .
O3 C43 O4 Mn1 12.0(6) . 5_565
C42 C43 O4 Mn1 -164.9(3) . 5_565
O8 C44 O7 Mn4 0.3(6) . .
C41 C44 O7 Mn4 180.0(2) . .
O23 Mn4 O7 C44 -83.2(3) . .
O23 Mn4 O7 C44 96.8(3) 7_465 .
O24 Mn4 O7 C44 -171.1(3) . .
O24 Mn4 O7 C44 8.9(3) 7_465 .
O7 Mn4 O7 C44 106(100) 7_465 .
O7 C44 O8 Mn2 116.2(3) . .
C41 C44 O8 Mn2 -63.5(4) . .
O21 Mn2 O8 C44 -104.5(3) . .
O9 Mn2 O8 C44 158.1(3) . .
O18 Mn2 O8 C44 -12.8(3) . .
O22 Mn2 O8 C44 169.4(3) . .
O3 Mn2 O8 C44 81.3(3) . .
O10 C21 O9 Mn2 -49.7(4) . .
C22 C21 O9 Mn2 131.2(2) . .
O21 Mn2 O9 C21 -171.1(2) . .
O18 Mn2 O9 C21 97.4(2) . .
O22 Mn2 O9 C21 -84.3(2) . .
O8 Mn2 O9 C21 -73.2(4) . .
O3 Mn2 O9 C21 2.3(2) . .
O9 C21 O10 Mn1 82.0(4) . .
C22 C21 O10 Mn1 -99.0(3) . .
O2 Mn1 O10 C21 -51.4(5) . .
O4 Mn1 O10 C21 61.0(3) 5_565 .
O3 Mn1 O10 C21 -37.1(3) . .
N4 Mn1 O10 C21 146.8(3) . .
N3 Mn1 O10 C21 -141.3(3) . .
O14 C28 O13 Mn3 116.2(3) . 5_565
C27 C28 O13 Mn3 -59.7(3) . 5_565
O13 C28 O14 Mn3 -15.9(4) . 1_565
C27 C28 O14 Mn3 160.0(2) . 1_565
O16 C29 O15 Mn3 171.7(3) . 5_565
C26 C29 O15 Mn3 -5.1(5) . 5_565
O17' C35 O18 Mn2 -45.5(17) . .
O17 C35 O18 Mn2 -5.4(8) . .
C32 C35 O18 Mn2 166.4(2) . .
O21 Mn2 O18 C35 4.9(3) . .
O9 Mn2 O18 C35 94.0(3) . .
O22 Mn2 O18 C35 -77.8(6) . .
O8 Mn2 O18 C35 -88.3(3) . .
O3 Mn2 O18 C35 -171.3(3) . .
C6' C5' N1' C1' 178(8) . .
C4' C5' N1' C1' -7(9) . .
C6' C5' N1' Mn3 -10(9) . .
C4' C5' N1' Mn3 165(3) . .
C2' C1' N1' C5' 11(10) . .
C2' C1' N1' Mn3 -161(4) . .
O13 Mn3 N1' C5' -69(7) 5_565 .
O15 Mn3 N1' C5' 173(3) 5_565 .
O14 Mn3 N1' C5' 72(3) 1_545 .
O1 Mn3 N1' C5' -95(3) . .
N2 Mn3 N1' C5' -1(3) . .
N1 Mn3 N1' C5' 162(12) . .
O13 Mn3 N1' C1' 105(5) 5_565 .
O15 Mn3 N1' C1' -13(5) 5_565 .
O14 Mn3 N1' C1' -115(4) 1_545 .
O1 Mn3 N1' C1' 78(4) . .
N2 Mn3 N1' C1' 173(5) . .
N1 Mn3 N1' C1' -24(7) . .
