#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:04:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180221 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/07/7110798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110798
loop_
_publ_author_name
'Zhao, Liang'
'Matthews, Craig J.'
'Thompson, Laurence K.'
'Heath, Sarah L.'
_publ_section_title
;
 A novel magnetically coupled nonamanganese(ii) 3 × 3
 portcullis-like grid involving just oxygen bridges, generated by strict
 self assembly of the metal cation and a single heptadentate ligand
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              265
_journal_paper_doi               10.1039/a909180g
_journal_year                    2000
_chemical_formula_sum            'C121.14 H122.71 Cl6 Mn9 N57.57 O47'
_chemical_formula_weight         3844.30
_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                90.0000(10)
_cell_angle_beta                 102.4730(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            8
_cell_length_a                   26.0641(16)
_cell_length_b                   26.0910(16)
_cell_length_c                   53.291(3)
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      1.12
_cell_volume                     35385(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            81982
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             15644
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.400
_refine_diff_density_min         -2.294
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.424
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2075
_refine_ls_number_reflns         30409
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1419
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3936
_refine_ls_wR_factor_ref         0.4232
_reflns_number_gt                17267
_reflns_number_total             30409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909180gsup1.cif
_cod_data_source_block           Mn9
_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_sg_symbol_H-M      C2/c
_cod_database_code               7110798
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
Mn1 Mn 0.64958(7) 0.29872(7) 0.14608(4) 0.0513(5) Uani 1 1 d .
Mn2 Mn 0.59574(7) 0.43350(6) 0.11834(4) 0.0446(4) Uani 1 1 d .
Mn3 Mn 0.55735(7) 0.57837(6) 0.11069(4) 0.0483(5) Uani 1 1 d .
Mn4 Mn 0.79006(7) 0.33143(6) 0.13347(3) 0.0406(4) Uani 1 1 d .
Mn5 Mn 0.74241(6) 0.47430(6) 0.12379(3) 0.0376(4) Uani 1 1 d .
Mn6 Mn 0.70670(7) 0.61648(6) 0.13511(3) 0.0425(4) Uani 1 1 d .
Mn7 Mn 0.90746(6) 0.37104(6) 0.09973(3) 0.0393(4) Uani 1 1 d .
Mn8 Mn 0.87654(6) 0.51500(6) 0.10799(3) 0.0376(4) Uani 1 1 d .
Mn9 Mn 0.85281(7) 0.65243(6) 0.13808(3) 0.0420(4) Uani 1 1 d .
O1 O 0.6172(3) 0.3521(3) 0.11569(16) 0.0479(19) Uani 1 1 d .
O2 O 0.5774(3) 0.5049(3) 0.09639(16) 0.0479(19) Uani 1 1 d .
O3 O 0.7547(3) 0.3958(3) 0.11027(14) 0.0405(17) Uani 1 1 d .
O4 O 0.7140(3) 0.5513(3) 0.11129(14) 0.0400(17) Uani 1 1 d .
O5 O 0.8713(3) 0.4443(3) 0.08693(13) 0.0404(17) Uani 1 1 d .
O6 O 0.8460(3) 0.5991(3) 0.10511(14) 0.0423(18) Uani 1 1 d .
O7 O 0.7323(3) 0.3246(3) 0.15667(14) 0.0458(18) Uani 1 1 d .
O8 O 0.8729(3) 0.3592(3) 0.13353(13) 0.0399(17) Uani 1 1 d .
O9 O 0.6735(3) 0.4546(3) 0.13936(15) 0.0450(18) Uani 1 1 d .
O10 O 0.8255(3) 0.4948(3) 0.13357(13) 0.0401(17) Uani 1 1 d .
O11 O 0.6274(3) 0.5906(3) 0.14068(15) 0.0497(19) Uani 1 1 d .
O12 O 0.7880(3) 0.6242(3) 0.15413(14) 0.0436(18) Uani 1 1 d .
N1 N 0.6732(4) 0.2126(4) 0.1528(3) 0.064(3) Uani 1 1 d .
N2 N 0.6310(5) 0.1832(4) 0.0857(3) 0.079(4) Uani 1 1 d .
N3 N 0.6338(4) 0.2573(4) 0.1104(2) 0.056(3) Uani 1 1 d .
N4 N 0.6149(4) 0.2841(4) 0.0877(2) 0.054(3) Uani 1 1 d .
N5 N 0.5862(4) 0.4152(3) 0.0775(2) 0.049(2) Uani 1 1 d .
N6 N 0.5571(4) 0.5427(3) 0.05544(19) 0.048(2) Uani 1 1 d .
N7 N 0.5554(4) 0.5863(3) 0.0707(2) 0.052(3) Uani 1 1 d .
N8 N 0.5500(5) 0.6365(4) 0.0336(2) 0.072(3) Uani 1 1 d .
N9 N 0.5534(4) 0.6632(4) 0.1005(2) 0.053(3) Uani 1 1 d .
N10 N 0.8055(4) 0.2452(3) 0.13277(19) 0.047(2) Uani 1 1 d .
N11 N 0.7419(4) 0.2365(4) 0.0650(2) 0.062(3) Uani 1 1 d .
N12 N 0.7585(3) 0.3032(3) 0.09552(18) 0.042(2) Uani 1 1 d .
N13 N 0.7374(4) 0.3391(3) 0.07629(17) 0.044(2) Uani 1 1 d .
N14 N 0.7165(3) 0.4722(3) 0.08225(16) 0.0351(19) Uani 1 1 d .
N15 N 0.6871(3) 0.6041(3) 0.07605(18) 0.043(2) Uani 1 1 d .
N16 N 0.6893(4) 0.6401(3) 0.09581(18) 0.045(2) Uani 1 1 d .
N17 N 0.6755(4) 0.7033(4) 0.0636(2) 0.061(3) Uani 1 1 d .
N18 N 0.6931(4) 0.7031(4) 0.1330(2) 0.052(2) Uani 1 1 d .
N19 N 0.8997(3) 0.2850(3) 0.09108(18) 0.042(2) Uani 1 1 d .
N20 N 0.8252(4) 0.3099(4) 0.0267(2) 0.064(3) Uani 1 1 d .
N21 N 0.8623(3) 0.3617(3) 0.06156(16) 0.040(2) Uani 1 1 d .
N22 N 0.8411(3) 0.4052(3) 0.04737(17) 0.042(2) Uani 1 1 d .
N23 N 0.8346(3) 0.5327(3) 0.06803(16) 0.0346(19) Uani 1 1 d .
N24 N 0.8110(3) 0.6639(3) 0.07979(19) 0.046(2) Uani 1 1 d .
N25 N 0.8187(4) 0.6932(3) 0.10225(18) 0.045(2) Uani 1 1 d .
N26 N 0.7958(4) 0.7709(4) 0.0805(2) 0.065(3) Uani 1 1 d .
N27 N 0.8407(4) 0.7356(3) 0.1473(2) 0.048(2) Uani 1 1 d .
N28 N 0.5717(4) 0.2999(4) 0.1602(2) 0.064(3) Uani 1 1 d .
N29 N 0.6424(5) 0.3339(5) 0.2258(2) 0.084(4) Uani 1 1 d .
N30 N 0.6668(4) 0.3180(4) 0.1860(2) 0.056(3) Uani 1 1 d .
N31 N 0.7180(4) 0.3281(4) 0.1987(2) 0.060(3) Uani 1 1 d .
N32 N 0.8309(3) 0.3483(3) 0.17259(17) 0.042(2) Uani 1 1 d .
N33 N 0.9535(3) 0.3770(3) 0.15807(17) 0.041(2) Uani 1 1 d .
N34 N 0.9681(3) 0.3808(3) 0.13418(17) 0.041(2) Uani 1 1 d .
N35 N 1.0555(4) 0.3941(4) 0.1550(2) 0.060(3) Uani 1 1 d .
N36 N 0.9857(3) 0.3878(3) 0.08857(17) 0.039(2) Uani 1 1 d .
N37 N 0.5100(4) 0.4230(3) 0.1235(2) 0.063(3) Uani 1 1 d .
N38 N 0.5510(5) 0.4449(5) 0.1933(2) 0.084(4) Uani 1 1 d .
N39 N 0.5925(4) 0.4423(4) 0.1581(2) 0.056(3) Uani 1 1 d .
N40 N 0.6409(4) 0.4510(4) 0.1763(2) 0.055(3) Uani 1 1 d .
N41 N 0.7666(3) 0.4749(3) 0.16520(16) 0.037(2) Uani 1 1 d .
N42 N 0.9001(4) 0.5018(4) 0.16638(17) 0.046(2) Uani 1 1 d .
N43 N 0.9233(3) 0.5109(3) 0.14560(17) 0.042(2) Uani 1 1 d .
N44 N 1.0043(4) 0.5087(4) 0.17625(19) 0.053(2) Uani 1 1 d .
N45 N 0.9637(4) 0.5266(3) 0.10617(19) 0.047(2) Uani 1 1 d .
N46 N 0.4697(4) 0.5580(4) 0.1041(2) 0.060(3) Uani 1 1 d .
N47 N 0.4726(5) 0.5569(5) 0.1726(3) 0.079(4) Uani 1 1 d .
N48 N 0.5356(4) 0.5728(4) 0.1474(2) 0.052(2) Uani 1 1 d .
N49 N 0.5753(4) 0.5774(4) 0.1697(2) 0.062(3) Uani 1 1 d .
N50 N 0.7111(4) 0.6016(3) 0.17592(18) 0.045(2) Uani 1 1 d .
N51 N 0.8500(4) 0.6200(4) 0.19318(18) 0.050(2) Uani 1 1 d .
N52 N 0.8842(4) 0.6312(4) 0.17729(19) 0.048(2) Uani 1 1 d .
N53 N 0.9546(5) 0.6121(4) 0.2115(2) 0.068(3) Uani 1 1 d .
N54 N 0.9425(4) 0.6511(3) 0.14453(19) 0.050(2) Uani 1 1 d .
C1 C 0.6944(6) 0.1911(5) 0.1759(4) 0.077(4) Uani 1 1 d .
H1 H 0.7028 0.2124 0.1902 0.092 Uiso 1 1 calc R
C2 C 0.7040(6) 0.1389(6) 0.1793(4) 0.085(5) Uani 1 1 d .
H2 H 0.7161 0.1247 0.1955 0.102 Uiso 1 1 calc R
C3 C 0.6945(6) 0.1084(6) 0.1568(4) 0.079(5) Uani 1 1 d .
H3 H 0.7017 0.0734 0.1577 0.094 Uiso 1 1 calc R
C4 C 0.6757(6) 0.1303(5) 0.1349(4) 0.079(5) Uani 1 1 d .
H4 H 0.6706 0.1103 0.1202 0.095 Uiso 1 1 calc R
C5 C 0.6628(5) 0.1810(4) 0.1322(3) 0.055(3) Uani 1 1 d .
C6 C 0.6424(5) 0.2088(4) 0.1081(3) 0.050(3) Uani 1 1 d .
C7 C 0.6085(4) 0.3311(4) 0.0923(2) 0.047(3) Uani 1 1 d .
C8 C 0.5893(4) 0.3669(4) 0.0701(2) 0.047(3) Uani 1 1 d .
C9 C 0.5788(5) 0.3521(5) 0.0452(3) 0.068(4) Uani 1 1 d .
H9 H 0.5831 0.3183 0.0405 0.081 Uiso 1 1 calc R
C10 C 0.5614(6) 0.3896(6) 0.0270(3) 0.084(5) Uani 1 1 d .
H10 H 0.5521 0.3806 0.0097 0.100 Uiso 1 1 calc R
C11 C 0.5576(5) 0.4402(5) 0.0339(3) 0.060(3) Uani 1 1 d .
H11 H 0.5467 0.4656 0.0217 0.072 Uiso 1 1 calc R
C12 C 0.5704(4) 0.4514(4) 0.0592(2) 0.046(3) Uani 1 1 d .
C13 C 0.5683(4) 0.5033(4) 0.0712(2) 0.046(3) Uani 1 1 d .
C14 C 0.5508(5) 0.6305(5) 0.0592(2) 0.052(3) Uani 1 1 d .
C15 C 0.5473(4) 0.6756(4) 0.0757(3) 0.051(3) Uani 1 1 d .
C16 C 0.5415(5) 0.7247(5) 0.0663(3) 0.069(4) Uani 1 1 d .
C17 C 0.5430(6) 0.7639(5) 0.0841(4) 0.082(5) Uani 1 1 d .
H17 H 0.5397 0.7978 0.0785 0.099 Uiso 1 1 calc R
C18 C 0.5494(5) 0.7534(5) 0.1097(3) 0.067(4) Uani 1 1 d .
H18 H 0.5512 0.7795 0.1217 0.080 Uiso 1 1 calc R
C19 C 0.5532(5) 0.7013(5) 0.1171(3) 0.064(4) Uani 1 1 d .
H19 H 0.5556 0.6933 0.1343 0.077 Uiso 1 1 calc R
C20 C 0.8271(6) 0.2169(5) 0.1526(3) 0.067(4) Uani 1 1 d .
H20 H 0.8430 0.2331 0.1679 0.080 Uiso 1 1 calc R
C21 C 0.8271(6) 0.1630(5) 0.1518(3) 0.077(4) Uani 1 1 d .
H21 H 0.8434 0.1440 0.1660 0.093 Uiso 1 1 calc R
C22 C 0.8034(6) 0.1401(5) 0.1302(3) 0.072(4) Uani 1 1 d .
H22 H 0.8025 0.1045 0.1295 0.086 Uiso 1 1 calc R
C23 C 0.7801(6) 0.1681(5) 0.1090(3) 0.063(4) Uani 1 1 d .
H23 H 0.7627 0.1520 0.0941 0.075 Uiso 1 1 calc R
C24 C 0.7834(4) 0.2208(4) 0.1106(2) 0.045(3) Uani 1 1 d .
C25 C 0.7603(4) 0.2553(4) 0.0893(2) 0.049(3) Uani 1 1 d .
C26 C 0.7373(4) 0.3846(4) 0.0858(2) 0.040(2) Uani 1 1 d .
C27 C 0.7155(4) 0.4279(4) 0.0683(2) 0.040(3) Uani 1 1 d .
C28 C 0.6995(5) 0.4251(5) 0.0428(2) 0.049(3) Uani 1 1 d .
H28 H 0.7010 0.3945 0.0340 0.059 Uiso 1 1 calc R
C29 C 0.6801(5) 0.4712(5) 0.0297(2) 0.057(3) Uani 1 1 d .
H29 H 0.6669 0.4704 0.0120 0.069 Uiso 1 1 calc R
C30 C 0.6804(4) 0.5163(4) 0.0426(2) 0.046(3) Uani 1 1 d .
H30 H 0.6688 0.5466 0.0341 0.055 Uiso 1 1 calc R
C31 C 0.6989(4) 0.5152(4) 0.0694(2) 0.038(2) Uani 1 1 d .
C32 C 0.6997(4) 0.5606(4) 0.0868(2) 0.034(2) Uani 1 1 d .
C33 C 0.6832(4) 0.6887(4) 0.0885(2) 0.046(3) Uani 1 1 d .
C34 C 0.6839(4) 0.7250(4) 0.1095(3) 0.050(3) Uani 1 1 d .
C35 C 0.6795(5) 0.7773(5) 0.1054(3) 0.060(4) Uani 1 1 d .
H35 H 0.6737 0.7912 0.0890 0.072 Uiso 1 1 calc R
C36 C 0.6844(5) 0.8097(5) 0.1280(4) 0.077(5) Uani 1 1 d .
H36 H 0.6838 0.8452 0.1263 0.092 Uiso 1 1 calc R
C37 C 0.6899(6) 0.7879(5) 0.1519(4) 0.082(5) Uani 1 1 d .
H37 H 0.6896 0.8080 0.1663 0.099 Uiso 1 1 calc R
C38 C 0.6960(6) 0.7346(5) 0.1541(3) 0.078(4) Uani 1 1 d .
H38 H 0.7021 0.7199 0.1704 0.094 Uiso 1 1 calc R
C39 C 0.9187(5) 0.2477(4) 0.1076(3) 0.053(3) Uani 1 1 d .
H39 H 0.9341 0.2559 0.1245 0.063 Uiso 1 1 calc R
C40 C 0.9158(5) 0.1968(5) 0.0998(3) 0.068(4) Uani 1 1 d .
H40 H 0.9290 0.1706 0.1111 0.081 Uiso 1 1 calc R
C41 C 0.8922(6) 0.1865(5) 0.0741(3) 0.072(4) Uani 1 1 d .
H41 H 0.8903 0.1529 0.0682 0.087 Uiso 1 1 calc R
C42 C 0.8729(5) 0.2231(5) 0.0587(3) 0.071(4) Uani 1 1 d .
H42 H 0.8562 0.2155 0.0418 0.085 Uiso 1 1 calc R
C43 C 0.8768(4) 0.2731(4) 0.0669(2) 0.044(3) Uani 1 1 d .
C44 C 0.8537(4) 0.3172(4) 0.0501(2) 0.044(3) Uani 1 1 d .
C45 C 0.8488(4) 0.4441(4) 0.0629(2) 0.035(2) Uani 1 1 d .
C46 C 0.8284(4) 0.4954(4) 0.0511(2) 0.037(2) Uani 1 1 d .
C47 C 0.8041(5) 0.5036(4) 0.0258(2) 0.049(3) Uani 1 1 d .
H47 H 0.7995 0.4766 0.0141 0.059 Uiso 1 1 calc R
C48 C 0.7871(5) 0.5512(5) 0.0179(2) 0.059(3) Uani 1 1 d .
H48 H 0.7713 0.5573 0.0007 0.071 Uiso 1 1 calc R
C49 C 0.7934(5) 0.5909(4) 0.0358(2) 0.051(3) Uani 1 1 d .
H49 H 0.7820 0.6238 0.0308 0.061 Uiso 1 1 calc R
C50 C 0.8168(4) 0.5806(4) 0.0609(2) 0.040(3) Uani 1 1 d .
C51 C 0.8256(4) 0.6165(4) 0.0832(2) 0.039(2) Uani 1 1 d .
C52 C 0.8123(4) 0.7429(4) 0.1013(2) 0.046(3) Uani 1 1 d .
C53 C 0.8235(5) 0.7678(4) 0.1264(2) 0.049(3) Uani 1 1 d .
C54 C 0.8137(5) 0.8187(5) 0.1311(3) 0.062(4) Uani 1 1 d .
H54 H 0.8015 0.8403 0.1173 0.074 Uiso 1 1 calc R
C55 C 0.8209(6) 0.8371(5) 0.1541(3) 0.074(4) Uani 1 1 d .
H55 H 0.8140 0.8716 0.1564 0.089 Uiso 1 1 calc R
C56 C 0.8395(5) 0.8048(5) 0.1767(3) 0.066(4) Uani 1 1 d .
H56 H 0.8459 0.8170 0.1935 0.079 Uiso 1 1 calc R
C57 C 0.8468(5) 0.7546(5) 0.1705(3) 0.062(3) Uani 1 1 d .
H57 H 0.8570 0.7318 0.1841 0.074 Uiso 1 1 calc R
C58 C 0.5251(5) 0.2903(5) 0.1475(3) 0.063(3) Uani 1 1 d .
H58 H 0.5205 0.2836 0.1301 0.075 Uiso 1 1 calc R
C59 C 0.4806(6) 0.2891(6) 0.1582(4) 0.101(7) Uani 1 1 d .
H59 H 0.4480 0.2806 0.1481 0.121 Uiso 1 1 calc R
C60 C 0.4860(6) 0.3008(9) 0.1838(4) 0.117(8) Uani 1 1 d .
H60 H 0.4566 0.3014 0.1911 0.141 Uiso 1 1 calc R
C61 C 0.5364(6) 0.3118(8) 0.1990(4) 0.102(6) Uani 1 1 d .
H61 H 0.5414 0.3192 0.2165 0.122 Uiso 1 1 calc R
C62 C 0.5782(6) 0.3107(5) 0.1864(3) 0.073(4) Uani 1 1 d .
C63 C 0.6325(5) 0.3212(5) 0.2004(3) 0.063(4) Uani 1 1 d .
C64 C 0.7487(5) 0.3313(4) 0.1818(2) 0.051(3) Uani 1 1 d .
C65 C 0.8047(4) 0.3423(4) 0.1915(2) 0.045(3) Uani 1 1 d .
C66 C 0.8293(5) 0.3477(5) 0.2173(2) 0.063(4) Uani 1 1 d .
H66 H 0.8112 0.3425 0.2303 0.075 Uiso 1 1 calc R
C67 C 0.8809(6) 0.3610(6) 0.2225(3) 0.079(5) Uani 1 1 d .
H67 H 0.8979 0.3673 0.2395 0.095 Uiso 1 1 calc R
C68 C 0.9089(5) 0.3654(5) 0.2034(2) 0.060(3) Uani 1 1 d .
H68 H 0.9449 0.3717 0.2072 0.072 Uiso 1 1 calc R
C69 C 0.8820(4) 0.3601(4) 0.1792(2) 0.043(3) Uani 1 1 d .
C70 C 0.9049(4) 0.3658(4) 0.15533(19) 0.035(2) Uani 1 1 d .
C71 C 1.0175(4) 0.3891(4) 0.1344(2) 0.043(3) Uani 1 1 d .
C72 C 1.0283(4) 0.3933(4) 0.1080(2) 0.041(3) Uani 1 1 d .
C73 C 1.0787(5) 0.4039(4) 0.1037(2) 0.052(3) Uani 1 1 d .
H73 H 1.1069 0.4094 0.1174 0.062 Uiso 1 1 calc R
C74 C 1.0853(5) 0.4058(5) 0.0786(3) 0.055(3) Uani 1 1 d .
H74 H 1.1186 0.4102 0.0753 0.066 Uiso 1 1 calc R
C75 C 1.0425(6) 0.4013(5) 0.0588(3) 0.065(4) Uani 1 1 d .
H75 H 1.0458 0.4045 0.0418 0.078 Uiso 1 1 calc R
C76 C 0.9942(4) 0.3919(4) 0.0645(2) 0.045(3) Uani 1 1 d .
H76 H 0.9654 0.3881 0.0508 0.054 Uiso 1 1 calc R
C77 C 0.4673(5) 0.4153(5) 0.1041(4) 0.079(5) Uani 1 1 d .
H77 H 0.4726 0.4120 0.0874 0.095 Uiso 1 1 calc R
C78 C 0.4166(6) 0.4122(6) 0.1078(5) 0.101(7) Uani 1 1 d .
H78 H 0.3881 0.4064 0.0942 0.121 Uiso 1 1 calc R
C79 C 0.4103(7) 0.4180(7) 0.1324(5) 0.105(7) Uani 1 1 d .
H79 H 0.3771 0.4150 0.1360 0.126 Uiso 1 1 calc R
C80 C 0.4534(6) 0.4283(6) 0.1520(4) 0.089(5) Uani 1 1 d .
H80 H 0.4483 0.4347 0.1685 0.107 Uiso 1 1 calc R
C81 C 0.5017(5) 0.4294(5) 0.1479(3) 0.066(4) Uani 1 1 d .
C82 C 0.5523(5) 0.4389(5) 0.1676(3) 0.059(3) Uani 1 1 d .
C83 C 0.6778(4) 0.4570(4) 0.1644(2) 0.041(3) Uani 1 1 d .
C84 C 0.7326(5) 0.4652(4) 0.1801(2) 0.047(3) Uani 1 1 d .
C85 C 0.7474(5) 0.4627(5) 0.2066(2) 0.051(3) Uani 1 1 d .
H85 H 0.7230 0.4545 0.2164 0.062 Uiso 1 1 calc R
C86 C 0.7982(6) 0.4723(5) 0.2180(2) 0.065(4) Uani 1 1 d .
H86 H 0.8089 0.4720 0.2358 0.078 Uiso 1 1 calc R
C87 C 0.8344(5) 0.4828(5) 0.2028(2) 0.056(3) Uani 1 1 d .
H87 H 0.8696 0.4887 0.2103 0.068 Uiso 1 1 calc R
C88 C 0.8171(4) 0.4841(4) 0.1769(2) 0.045(3) Uani 1 1 d .
C89 C 0.8497(4) 0.4945(4) 0.15753(19) 0.036(2) Uani 1 1 d .
C90 C 0.9746(4) 0.5146(4) 0.1512(2) 0.040(2) Uani 1 1 d .
C91 C 0.9982(4) 0.5235(4) 0.1292(2) 0.042(3) Uani 1 1 d .
C92 C 1.0529(4) 0.5257(5) 0.1314(2) 0.053(3) Uani 1 1 d .
H92 H 1.0762 0.5233 0.1472 0.063 Uiso 1 1 calc R
C93 C 1.0709(5) 0.5317(5) 0.1086(3) 0.058(3) Uani 1 1 d .
H93 H 1.1068 0.5331 0.1092 0.070 Uiso 1 1 calc R
C94 C 1.0363(5) 0.5356(5) 0.0857(3) 0.064(4) Uani 1 1 d .
H94 H 1.0480 0.5399 0.0705 0.077 Uiso 1 1 calc R
C95 C 0.9829(5) 0.5330(4) 0.0855(2) 0.054(3) Uani 1 1 d .
H95 H 0.9593 0.5359 0.0698 0.065 Uiso 1 1 calc R
C96 C 0.4380(5) 0.5499(4) 0.0804(3) 0.068(4) Uani 1 1 d .
H96 H 0.4528 0.5520 0.0660 0.082 Uiso 1 1 calc R
C97 C 0.3869(6) 0.5390(6) 0.0769(4) 0.076(4) Uani 1 1 d .
H97 H 0.3666 0.5332 0.0605 0.091 Uiso 1 1 calc R
C98 C 0.3659(6) 0.5368(6) 0.0975(5) 0.108(8) Uani 1 1 d .
H98 H 0.3303 0.5298 0.0954 0.129 Uiso 1 1 calc R
C99 C 0.3967(6) 0.5449(6) 0.1226(4) 0.084(5) Uani 1 1 d .
H99 H 0.3821 0.5434 0.1371 0.101 Uiso 1 1 calc R
C100 C 0.4505(5) 0.5554(4) 0.1246(3) 0.059(3) Uani 1 1 d .
C101 C 0.4874(5) 0.5627(5) 0.1494(3) 0.068(4) Uani 1 1 d .
C102 C 0.6207(5) 0.5856(4) 0.1640(2) 0.054(3) Uani 1 1 d .
C103 C 0.6684(5) 0.5898(4) 0.1849(2) 0.053(3) Uani 1 1 d .
C104 C 0.6704(6) 0.5808(6) 0.2107(3) 0.072(4) Uani 1 1 d .
H104 H 0.6406 0.5720 0.2167 0.087 Uiso 1 1 calc R
C105 C 0.7206(6) 0.5859(6) 0.2275(3) 0.079(4) Uani 1 1 d .
H105 H 0.7237 0.5812 0.2451 0.095 Uiso 1 1 calc R
C106 C 0.7639(5) 0.5975(5) 0.2185(2) 0.056(3) Uani 1 1 d .
H106 H 0.7964 0.6006 0.2297 0.068 Uiso 1 1 calc R
C107 C 0.7596(5) 0.6045(4) 0.1927(2) 0.051(3) Uani 1 1 d .
C108 C 0.8021(5) 0.6169(4) 0.1793(2) 0.047(3) Uani 1 1 d .
C109 C 0.9334(5) 0.6274(4) 0.1864(2) 0.054(3) Uani 1 1 d .
C110 C 0.9678(4) 0.6409(4) 0.1685(2) 0.045(3) Uani 1 1 d .
C111 C 1.0228(5) 0.6409(5) 0.1763(3) 0.067(4) Uani 1 1 d .
H111 H 1.0398 0.6335 0.1931 0.080 Uiso 1 1 calc R
C112 C 1.0515(5) 0.6529(5) 0.1570(3) 0.065(4) Uani 1 1 d .
H112 H 1.0880 0.6547 0.1611 0.077 Uiso 1 1 calc R
C113 C 1.0240(5) 0.6618(5) 0.1325(3) 0.069(4) Uani 1 1 d .
H113 H 1.0425 0.6689 0.1198 0.083 Uiso 1 1 calc R
C114 C 0.9698(5) 0.6605(4) 0.1259(3) 0.060(3) Uani 1 1 d .
H114 H 0.9522 0.6659 0.1090 0.072 Uiso 1 1 calc R
C120 C 0.9571(13) 0.7863(10) 0.0564(5) 0.211(18) Uani 1 1 d .
H12A H 0.9870 0.7647 0.0567 0.317 Uiso 1 1 calc R
H12B H 0.9672 0.8215 0.0555 0.317 Uiso 1 1 calc R
H12C H 0.9300 0.7781 0.0417 0.317 Uiso 1 1 calc R
C121 C 0.9390(6) 0.7786(6) 0.0780(4) 0.076(5) Uani 1 1 d .
N60 N 0.9267(6) 0.7747(6) 0.0953(4) 0.106(5) Uani 1 1 d .
C122 C 0.7119(11) -0.0018(7) 0.0562(5) 0.161(12) Uani 1 1 d D
H12D H 0.6953 -0.0127 0.0392 0.241 Uiso 1 1 calc R
H12E H 0.7131 -0.0299 0.0680 0.241 Uiso 1 1 calc R
H12F H 0.7471 0.0094 0.0564 0.241 Uiso 1 1 calc R
C123 C 0.6799(8) 0.0435(7) 0.0647(4) 0.096(5) Uani 1 1 d D
N61 N 0.6594(6) 0.0761(5) 0.0729(3) 0.085(4) Uani 1 1 d .
C124 C 0.9632(12) 0.6256(11) 0.0240(5) 0.179(12) Uani 1 1 d .
H12G H 0.9527 0.5915 0.0184 0.268 Uiso 1 1 calc R
H12H H 1.0007 0.6267 0.0300 0.268 Uiso 1 1 calc R
H12I H 0.9530 0.6489 0.0098 0.268 Uiso 1 1 calc R
C125 C 0.9387(7) 0.6399(7) 0.0440(5) 0.100(6) Uani 1 1 d .
N62 N 0.9211(7) 0.6491(6) 0.0606(3) 0.101(5) Uani 1 1 d .
N63 N 0.9509(15) 0.4950(13) 0.0214(6) 0.117(13) Uani 0.53(2) 1 d P
C126 C 0.9043(11) 0.4141(15) -0.0046(5) 0.126(18) Uani 0.53(2) 1 d PD
H12J H 0.9322 0.3918 -0.0069 0.189 Uiso 0.53(2) 1 calc PR
H12K H 0.8834 0.4236 -0.0211 0.189 Uiso 0.53(2) 1 calc PR
H12L H 0.8826 0.3967 0.0051 0.189 Uiso 0.53(2) 1 calc PR
C127 C 0.9285(14) 0.4641(13) 0.0104(5) 0.091(13) Uani 0.53(2) 1 d PD
Cl1 Cl 1.0000 0.4693(2) 0.2500 0.1100(16) Uani 1 2 d SGU
O20 O 1.0503(2) 0.4726(4) 0.23955(19) 0.116(2) Uiso 1 1 d GU
O21 O 0.9923(4) 0.4166(2) 0.2532(2) 0.109(2) Uiso 0.50 1 d PGU
O22 O 0.9596(3) 0.4897(4) 0.22995(14) 0.114(2) Uiso 1 1 d GU
O23 O 1.0107(3) 0.4981(4) 0.27216(12) 0.115(2) Uiso 1 1 d GU
Cl2 Cl 0.77409(17) 0.11598(16) 0.02818(8) 0.0739(15) Uani 0.744(8) 1 d PGU
O24 O 0.7389(3) 0.0890(3) 0.01227(15) 0.096(3) Uiso 0.744(8) 1 d PGU
O25 O 0.7591(4) 0.1724(2) 0.02045(18) 0.088(3) Uiso 0.744(8) 1 d PGU
O26 O 0.8252(2) 0.1151(4) 0.02026(17) 0.081(3) Uiso 0.744(8) 1 d PGU
O27 O 0.7801(4) 0.1210(3) 0.05511(8) 0.069(3) Uiso 0.744(8) 1 d PGU
Cl3 Cl 0.8425(2) 0.5170(2) 0.29176(13) 0.091(2) Uani 0.569(9) 1 d PGU
O28 O 0.8517(5) 0.4650(3) 0.2843(3) 0.100(3) Uiso 0.569(9) 1 d PGU
O29 O 0.8303(5) 0.5477(5) 0.26901(19) 0.097(3) Uiso 0.569(9) 1 d PGU
O30 O 0.8888(4) 0.5365(5) 0.3085(2) 0.091(3) Uiso 0.569(9) 1 d PGU
O31 O 0.7993(4) 0.5150(6) 0.3042(2) 0.102(4) Uiso 0.569(9) 1 d PGU
Cl4 Cl 0.74195(17) -0.02767(16) 0.12589(9) 0.0720(16) Uani 0.745(9) 1 d PGU
O32 O 0.7507(4) 0.0228(2) 0.11747(19) 0.085(3) Uiso 0.745(9) 1 d PGU
O33 O 0.7005(3) -0.0537(3) 0.11177(17) 0.093(3) Uiso 0.745(9) 1 d PGU
O34 O 0.7671(4) -0.0404(4) 0.15239(10) 0.094(3) Uiso 0.745(9) 1 d PGU
O35 O 0.7786(3) -0.0547(3) 0.11391(18) 0.092(3) Uiso 0.745(9) 1 d PGU
Cl5 Cl 0.66923(19) 0.84510(18) 0.03080(9) 0.0854(17) Uani 0.748(8) 1 d PGU
O36 O 0.6379(3) 0.8886(3) 0.0234(2) 0.092(3) Uiso 0.748(8) 1 d PGU
O37 O 0.6410(3) 0.8102(3) 0.04082(19) 0.096(3) Uiso 0.748(8) 1 d PGU
O38 O 0.7136(3) 0.8434(4) 0.02142(19) 0.098(3) Uiso 0.748(8) 1 d PGU
O39 O 0.6950(4) 0.8665(4) 0.06019(12) 0.102(3) Uiso 0.748(8) 1 d PGU
Cl6 Cl 0.9528(2) 0.26446(19) 0.00029(10) 0.1001(19) Uani 0.782(9) 1 d PGU
O40 O 0.9240(4) 0.2886(4) -0.02298(14) 0.111(3) Uiso 0.782(9) 1 d PGU
O41 O 1.0004(3) 0.2438(4) -0.0047(2) 0.119(3) Uiso 0.782(9) 1 d PGU
O42 O 0.9221(4) 0.2238(3) 0.0075(2) 0.102(3) Uiso 0.782(9) 1 d PGU
O43 O 0.9633(4) 0.3034(3) 0.01950(17) 0.097(3) Uiso 0.782(9) 1 d PGU
Cl7 Cl 0.9899(3) 0.2271(3) 0.17871(16) 0.123(3) Uani 0.583(9) 1 d PGU
O44 O 1.0201(6) 0.2631(5) 0.1688(3) 0.126(4) Uiso 0.583(9) 1 d PGU
O45 O 1.0251(6) 0.2122(7) 0.2013(2) 0.129(4) Uiso 0.583(9) 1 d PGU
O46 O 0.9475(4) 0.2513(6) 0.1806(3) 0.128(4) Uiso 0.583(9) 1 d PGU
O47 O 0.9756(6) 0.1867(5) 0.1629(3) 0.118(4) Uiso 0.583(9) 1 d PGU
Cl8 Cl 0.7438(5) 0.7445(4) 0.2314(2) 0.124(5) Uani 0.408(10) 1 d PGU
O48 O 0.7477(10) 0.8074(4) 0.2338(5) 0.128(5) Uiso 0.408(10) 1 d PGU
O49 O 0.6880(6) 0.7212(9) 0.2172(5) 0.124(5) Uiso 0.408(10) 1 d PGU
O50 O 0.7761(8) 0.7392(9) 0.2136(4) 0.123(5) Uiso 0.408(10) 1 d PGU
O51 O 0.7662(8) 0.7259(8) 0.2541(3) 0.124(5) Uiso 0.408(10) 1 d PGU
Cl9 Cl 0.4259(4) 0.4090(5) 0.2285(2) 0.166(5) Uani 0.556(10) 1 d PGU
O52 O 0.3841(8) 0.4155(9) 0.2047(3) 0.167(6) Uiso 0.556(10) 1 d PGU
O53 O 0.4047(10) 0.4468(8) 0.2471(4) 0.166(6) Uiso 0.556(10) 1 d PGU
O54 O 0.4518(8) 0.4539(7) 0.2172(4) 0.166(6) Uiso 0.556(10) 1 d PGU
O55 O 0.4220(9) 0.3631(5) 0.2342(4) 0.166(6) Uiso 0.556(10) 1 d PGU
Cl10 Cl 0.8869(3) 0.9213(3) 0.02373(17) 0.165(4) Uani 0.753(10) 1 d PGU
O56 O 0.9047(7) 0.9743(4) 0.0215(4) 0.173(5) Uiso 0.753(10) 1 d PGU
O57 O 0.9110(6) 0.9036(6) 0.0080(3) 0.173(5) Uiso 0.753(10) 1 d PGU
O58 O 0.9109(6) 0.9096(7) 0.0470(2) 0.172(5) Uiso 0.753(10) 1 d PGU
O59 O 0.8332(4) 0.9389(7) 0.0229(4) 0.168(5) Uiso 0.753(10) 1 d PGU
O1S O 0.7749(4) 0.7159(3) 0.03203(16) 0.076(3) Uani 1 1 d .
O2S O 1.1663(4) 0.4096(5) 0.1654(2) 0.097(4) Uani 1 1 d .
O3S O 0.8104(5) 0.2182(6) -0.0145(3) 0.152(7) Uani 1 1 d .
O4S O 1.0683(5) 0.5926(6) 0.2368(2) 0.115(4) Uani 1 1 d .
O5S O 0.2967(6) 0.3820(5) 0.0723(3) 0.151(7) Uani 1 1 d .
O6S O 0.3651(8) 0.5324(7) 0.1812(4) 0.177(7) Uani 1 1 d .
O7S O 1.0515(10) 0.3883(7) 0.2062(3) 0.219(11) Uani 1 1 d .
O8S O 1.0789(9) 0.2366(8) 0.0075(4) 0.199(8) Uani 1 1 d .
O9S O 0.8239(8) 0.7867(12) -0.0014(5) 0.270(15) Uani 1 1 d .
O10S O 0.5442(7) 0.5934(11) 0.2151(4) 0.251(14) Uani 1 1 d .
O11S O 0.6528(14) 0.662(2) 0.2740(5) 0.49(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
N30 Mn1 N3 163.4(4) . .
N30 Mn1 O1 123.9(3) . .
N3 Mn1 O1 72.0(3) . .
N30 Mn1 O7 72.0(3) . .
N3 Mn1 O7 111.6(3) . .
O1 Mn1 O7 101.3(3) . .
N30 Mn1 N28 71.6(4) . .
N3 Mn1 N28 106.3(4) . .
O1 Mn1 N28 90.4(3) . .
O7 Mn1 N28 142.0(4) . .
N30 Mn1 N1 94.7(4) . .
N3 Mn1 N1 69.3(4) . .
O1 Mn1 N1 141.3(4) . .
O7 Mn1 N1 92.5(3) . .
N28 Mn1 N1 100.6(4) . .
N39 Mn2 O9 72.2(3) . .
N39 Mn2 N5 169.3(4) . .
O9 Mn2 N5 117.5(3) . .
N39 Mn2 O2 112.6(3) . .
O9 Mn2 O2 97.6(3) . .
N5 Mn2 O2 72.0(3) . .
N39 Mn2 O1 103.3(3) . .
O9 Mn2 O1 93.2(3) . .
N5 Mn2 O1 72.7(3) . .
O2 Mn2 O1 144.1(3) . .
N39 Mn2 N37 69.7(4) . .
O9 Mn2 N37 141.7(4) . .
N5 Mn2 N37 100.8(4) . .
O2 Mn2 N37 93.3(3) . .
O1 Mn2 N37 99.1(3) . .
N7 Mn3 N48 163.7(4) . .
N7 Mn3 O2 72.0(3) . .
N48 Mn3 O2 113.0(3) . .
N7 Mn3 O11 123.7(3) . .
N48 Mn3 O11 71.8(3) . .
O2 Mn3 O11 99.2(3) . .
N7 Mn3 N9 71.0(4) . .
N48 Mn3 N9 106.0(4) . .
O2 Mn3 N9 141.0(4) . .
O11 Mn3 N9 91.2(3) . .
N7 Mn3 N46 93.5(4) . .
N48 Mn3 N46 71.1(4) . .
O2 Mn3 N46 92.8(3) . .
O11 Mn3 N46 142.8(4) . .
N9 Mn3 N46 101.3(3) . .
N12 Mn4 O7 109.9(3) . .
N12 Mn4 O3 72.5(3) . .
O7 Mn4 O3 97.4(3) . .
N12 Mn4 N32 169.9(3) . .
O7 Mn4 N32 74.0(3) . .
O3 Mn4 N32 116.8(3) . .
N12 Mn4 O8 106.3(3) . .
O7 Mn4 O8 143.8(3) . .
O3 Mn4 O8 92.3(3) . .
N32 Mn4 O8 70.5(3) . .
N12 Mn4 N10 71.3(3) . .
O7 Mn4 N10 94.3(3) . .
O3 Mn4 N10 143.8(3) . .
N32 Mn4 N10 99.4(3) . .
O8 Mn4 N10 98.2(3) . .
N41 Mn5 N14 178.5(3) . .
N41 Mn5 O10 72.5(3) . .
N14 Mn5 O10 108.9(3) . .
N41 Mn5 O4 108.0(3) . .
N14 Mn5 O4 72.7(3) . .
O10 Mn5 O4 95.8(3) . .
N41 Mn5 O9 72.4(3) . .
N14 Mn5 O9 106.2(3) . .
O10 Mn5 O9 144.9(3) . .
O4 Mn5 O9 94.5(3) . .
N41 Mn5 O3 107.9(3) . .
N14 Mn5 O3 71.4(3) . .
O10 Mn5 O3 95.6(3) . .
O4 Mn5 O3 144.1(3) . .
O9 Mn5 O3 95.4(3) . .
N16 Mn6 O12 114.4(3) . .
N16 Mn6 O4 71.2(3) . .
O12 Mn6 O4 98.5(3) . .
N16 Mn6 N50 168.6(4) . .
O12 Mn6 N50 73.4(3) . .
O4 Mn6 N50 117.0(3) . .
N16 Mn6 O11 102.1(3) . .
O12 Mn6 O11 143.5(3) . .
O4 Mn6 O11 92.4(3) . .
N50 Mn6 O11 70.6(3) . .
N16 Mn6 N18 70.6(4) . .
O12 Mn6 N18 93.3(3) . .
O4 Mn6 N18 141.6(3) . .
N50 Mn6 N18 101.5(3) . .
O11 Mn6 N18 99.6(3) . .
N21 Mn7 N34 167.0(4) . .
N21 Mn7 O5 71.8(3) . .
N34 Mn7 O5 110.5(3) . .
N21 Mn7 O8 121.6(3) . .
N34 Mn7 O8 71.1(3) . .
O5 Mn7 O8 98.8(3) . .
N21 Mn7 N36 96.5(3) . .
N34 Mn7 N36 70.6(3) . .
O5 Mn7 N36 95.8(3) . .
O8 Mn7 N36 141.7(3) . .
N21 Mn7 N19 71.9(3) . .
N34 Mn7 N19 107.6(3) . .
O5 Mn7 N19 141.7(3) . .
O8 Mn7 N19 89.6(3) . .
N36 Mn7 N19 100.4(3) . .
N43 Mn8 O5 114.3(3) . .
N43 Mn8 O10 72.4(3) . .
O5 Mn8 O10 98.1(3) . .
N43 Mn8 N23 169.7(3) . .
O5 Mn8 N23 73.4(3) . .
O10 Mn8 N23 114.3(3) . .
N43 Mn8 N45 71.1(3) . .
O5 Mn8 N45 92.5(3) . .
O10 Mn8 N45 143.1(3) . .
N23 Mn8 N45 102.5(3) . .
N43 Mn8 O6 103.3(3) . .
O5 Mn8 O6 142.4(3) . .
O10 Mn8 O6 91.3(3) . .
N23 Mn8 O6 69.6(3) . .
N45 Mn8 O6 101.5(3) . .
N52 Mn9 O12 72.3(3) . .
N52 Mn9 N25 165.5(4) . .
O12 Mn9 N25 107.6(3) . .
N52 Mn9 O6 123.9(3) . .
O12 Mn9 O6 99.3(3) . .
N25 Mn9 O6 70.6(3) . .
N52 Mn9 N27 94.5(4) . .
O12 Mn9 N27 94.8(3) . .
N25 Mn9 N27 71.0(4) . .
O6 Mn9 N27 141.5(3) . .
N52 Mn9 N54 71.8(4) . .
O12 Mn9 N54 142.1(3) . .
N25 Mn9 N54 110.2(4) . .
O6 Mn9 N54 90.8(3) . .
N27 Mn9 N54 99.7(3) . .
C7 O1 Mn1 113.3(6) . .
C7 O1 Mn2 117.3(7) . .
Mn1 O1 Mn2 129.3(4) . .
C13 O2 Mn3 112.5(6) . .
C13 O2 Mn2 119.3(6) . .
Mn3 O2 Mn2 127.2(4) . .
C26 O3 Mn4 113.9(6) . .
C26 O3 Mn5 118.9(6) . .
Mn4 O3 Mn5 127.1(3) . .
C32 O4 Mn6 113.6(6) . .
C32 O4 Mn5 118.8(6) . .
Mn6 O4 Mn5 127.6(4) . .
C45 O5 Mn8 119.2(6) . .
C45 O5 Mn7 112.4(6) . .
Mn8 O5 Mn7 128.0(3) . .
C51 O6 Mn9 116.9(6) . .
C51 O6 Mn8 118.2(7) . .
Mn9 O6 Mn8 124.8(3) . .
C64 O7 Mn4 117.1(5) . .
C64 O7 Mn1 112.5(5) . .
Mn4 O7 Mn1 130.0(4) . .
C70 O8 Mn7 114.8(4) . .
C70 O8 Mn4 118.3(4) . .
Mn7 O8 Mn4 126.8(3) . .
C83 O9 Mn2 113.7(5) . .
C83 O9 Mn5 118.3(5) . .
Mn2 O9 Mn5 127.9(4) . .
C89 O10 Mn8 112.8(5) . .
C89 O10 Mn5 118.7(5) . .
Mn8 O10 Mn5 128.5(3) . .
C102 O11 Mn3 115.0(6) . .
C102 O11 Mn6 118.3(6) . .
Mn3 O11 Mn6 126.6(4) . .
C108 O12 Mn6 119.6(5) . .
C108 O12 Mn9 112.1(5) . .
Mn6 O12 Mn9 127.9(4) . .
C5 N1 C1 117.2(12) . .
C5 N1 Mn1 117.5(9) . .
C1 N1 Mn1 125.2(10) . .
C6 N3 N4 116.4(11) . .
C6 N3 Mn1 124.8(9) . .
N4 N3 Mn1 118.8(7) . .
C7 N4 N3 110.6(11) . .
C8 N5 C12 118.6(11) . .
C8 N5 Mn2 119.9(8) . .
C12 N5 Mn2 121.0(7) . .
C13 N6 N7 107.0(10) . .
C14 N7 N6 117.3(11) . .
C14 N7 Mn3 122.5(8) . .
N6 N7 Mn3 120.2(7) . .
C15 N9 C19 117.3(11) . .
C15 N9 Mn3 117.6(8) . .
C19 N9 Mn3 125.0(10) . .
C20 N10 C24 117.7(10) . .
C20 N10 Mn4 125.9(9) . .
C24 N10 Mn4 115.7(7) . .
C25 N12 N13 118.9(9) . .
C25 N12 Mn4 123.1(8) . .
N13 N12 Mn4 117.9(6) . .
C26 N13 N12 110.9(9) . .
C31 N14 C27 117.6(9) . .
C31 N14 Mn5 119.8(7) . .
C27 N14 Mn5 122.6(7) . .
C32 N15 N16 106.9(9) . .
C33 N16 N15 116.0(9) . .
C33 N16 Mn6 123.3(8) . .
N15 N16 Mn6 120.6(7) . .
C34 N18 C38 118.1(11) . .
C34 N18 Mn6 117.3(7) . .
C38 N18 Mn6 124.5(9) . .
C39 N19 C43 119.4(10) . .
C39 N19 Mn7 125.4(8) . .
C43 N19 Mn7 115.1(7) . .
C44 N21 N22 117.2(9) . .
C44 N21 Mn7 123.3(7) . .
N22 N21 Mn7 119.4(6) . .
C45 N22 N21 107.4(8) . .
C46 N23 C50 120.4(9) . .
C46 N23 Mn8 117.8(7) . .
C50 N23 Mn8 121.7(7) . .
C51 N24 N25 114.7(9) . .
C52 N25 N24 121.0(10) . .
C52 N25 Mn9 122.6(8) . .
N24 N25 Mn9 115.8(6) . .
C57 N27 C53 118.6(10) . .
C57 N27 Mn9 125.0(9) . .
C53 N27 Mn9 116.4(7) . .
C58 N28 C62 117.5(9) . .
C58 N28 Mn1 128.8(8) . .
C62 N28 Mn1 113.7(6) . .
C63 N30 N31 114.2(9) . .
C63 N30 Mn1 125.4(7) . .
N31 N30 Mn1 120.4(7) . .
C64 N31 N30 109.8(9) . .
C69 N32 C65 118.0(7) . .
C69 N32 Mn4 123.6(6) . .
C65 N32 Mn4 118.2(5) . .
C70 N33 N34 111.6(7) . .
C71 N34 N33 117.7(7) . .
C71 N34 Mn7 124.5(6) . .
N33 N34 Mn7 117.8(6) . .
C72 N36 C76 116.3(7) . .
C72 N36 Mn7 116.9(5) . .
C76 N36 Mn7 126.8(5) . .
C77 N37 C81 117.9(9) . .
C77 N37 Mn2 125.1(7) . .
C81 N37 Mn2 116.8(6) . .
C82 N39 N40 115.3(9) . .
C82 N39 Mn2 126.9(7) . .
N40 N39 Mn2 117.8(7) . .
C83 N40 N39 109.5(8) . .
C84 N41 C88 117.7(7) . .
C84 N41 Mn5 121.4(5) . .
C88 N41 Mn5 120.9(5) . .
C89 N42 N43 108.2(7) . .
C90 N43 N42 115.3(7) . .
C90 N43 Mn8 124.4(6) . .
N42 N43 Mn8 120.2(7) . .
C95 N45 C91 117.9(7) . .
C95 N45 Mn8 127.2(6) . .
C91 N45 Mn8 114.7(6) . .
C100 N46 C96 120.4(8) . .
C100 N46 Mn3 115.7(7) . .
C96 N46 Mn3 123.9(7) . .
C101 N48 N49 119.4(9) . .
C101 N48 Mn3 122.2(7) . .
N49 N48 Mn3 118.3(7) . .
C102 N49 N48 110.8(9) . .
C103 N50 C107 119.8(7) . .
C103 N50 Mn6 121.9(6) . .
C107 N50 Mn6 118.4(5) . .
C108 N51 N52 109.2(8) . .
C109 N52 N51 118.5(8) . .
C109 N52 Mn9 122.2(6) . .
N51 N52 Mn9 119.2(7) . .
C110 N54 C114 120.5(7) . .
C110 N54 Mn9 115.1(6) . .
C114 N54 Mn9 124.5(6) . .
N1 C1 C2 123.1(17) . .
C1 C2 C3 116.8(16) . .
C4 C3 C2 118.4(15) . .
C3 C4 C5 124.1(17) . .
N1 C5 C4 120.2(14) . .
N1 C5 C6 112.3(10) . .
C4 C5 C6 127.2(13) . .
N3 C6 N2 124.0(13) . .
N3 C6 C5 115.9(11) . .
N2 C6 C5 120.0(11) . .
N4 C7 O1 125.1(11) . .
N4 C7 C8 118.7(11) . .
O1 C7 C8 116.1(9) . .
N5 C8 C9 123.2(12) . .
N5 C8 C7 112.9(11) . .
C9 C8 C7 123.9(11) . .
C8 C9 C10 116.8(12) . .
C11 C10 C9 121.4(14) . .
C12 C11 C10 117.4(13) . .
C11 C12 N5 122.5(11) . .
C11 C12 C13 126.7(11) . .
N5 C12 C13 110.8(11) . .
O2 C13 N6 126.4(10) . .
O2 C13 C12 116.6(10) . .
N6 C13 C12 116.9(11) . .
N7 C14 N8 123.5(12) . .
N7 C14 C15 115.9(12) . .
N8 C14 C15 120.6(11) . .
N9 C15 C16 124.8(12) . .
N9 C15 C14 112.5(10) . .
C16 C15 C14 122.6(13) . .
C15 C16 C17 116.9(15) . .
C18 C17 C16 120.9(13) . .
C17 C18 C19 117.3(13) . .
N9 C19 C18 122.8(14) . .
N10 C20 C21 122.6(14) . .
C22 C21 C20 118.6(15) . .
C21 C22 C23 120.9(13) . .
C22 C23 C24 118.1(13) . .
N10 C24 C23 122.0(12) . .
N10 C24 C25 114.3(9) . .
C23 C24 C25 123.5(11) . .
N12 C25 N11 124.3(12) . .
N12 C25 C24 114.9(10) . .
N11 C25 C24 120.8(10) . .
N13 C26 O3 124.3(10) . .
N13 C26 C27 118.6(10) . .
O3 C26 C27 117.0(9) . .
C28 C27 N14 124.2(10) . .
C28 C27 C26 126.0(10) . .
N14 C27 C26 109.7(9) . .
C27 C28 C29 116.9(10) . .
C30 C29 C28 121.1(11) . .
C29 C30 C31 117.5(10) . .
N14 C31 C30 122.7(10) . .
N14 C31 C32 112.6(9) . .
C30 C31 C32 124.7(9) . .
N15 C32 O4 127.3(10) . .
N15 C32 C31 116.9(10) . .
O4 C32 C31 115.9(9) . .
N16 C33 N17 122.5(11) . .
N16 C33 C34 114.6(10) . .
N17 C33 C34 122.8(10) . .
N18 C34 C35 123.7(12) . .
N18 C34 C33 113.8(10) . .
C35 C34 C33 122.3(12) . .
C34 C35 C36 117.0(13) . .
C37 C36 C35 120.0(13) . .
C36 C37 C38 118.4(15) . .
N18 C38 C37 122.5(15) . .
N19 C39 C40 120.8(13) . .
C39 C40 C41 117.4(13) . .
C42 C41 C40 120.7(12) . .
C41 C42 C43 120.5(13) . .
N19 C43 C42 121.1(12) . .
N19 C43 C44 115.8(9) . .
C42 C43 C44 123.1(11) . .
N21 C44 N20 125.0(11) . .
N21 C44 C43 113.3(10) . .
N20 C44 C43 121.6(10) . .
O5 C45 N22 127.8(9) . .
O5 C45 C46 116.6(9) . .
N22 C45 C46 115.6(9) . .
N23 C46 C47 121.3(10) . .
N23 C46 C45 112.9(9) . .
C47 C46 C45 125.8(10) . .
C48 C47 C46 119.9(11) . .
C47 C48 C49 118.9(11) . .
C50 C49 C48 119.1(10) . .
N23 C50 C49 120.4(10) . .
N23 C50 C51 111.8(9) . .
C49 C50 C51 127.8(10) . .
O6 C51 N24 122.0(10) . .
O6 C51 C50 118.2(9) . .
N24 C51 C50 119.8(10) . .
N25 C52 N26 126.8(12) . .
N25 C52 C53 113.9(11) . .
N26 C52 C53 119.2(10) . .
C54 C53 N27 118.5(12) . .
C54 C53 C52 125.7(12) . .
N27 C53 C52 115.5(9) . .
C55 C54 C53 122.2(14) . .
C54 C55 C56 121.4(13) . .
C57 C56 C55 112.9(13) . .
N27 C57 C56 126.4(13) . .
N28 C58 C59 124.6(14) . .
C60 C59 C58 118.8(15) . .
C59 C60 C61 119.8(16) . .
C62 C61 C60 116.2(18) . .
N28 C62 C61 123.1(14) . .
N28 C62 C63 116.0(11) . .
C61 C62 C63 120.9(15) . .
N30 C63 N29 126.5(10) . .
N30 C63 C62 113.2(12) . .
N29 C63 C62 120.3(11) . .
N31 C64 O7 124.3(10) . .
N31 C64 C65 118.3(10) . .
O7 C64 C65 117.4(9) . .
N32 C65 C66 121.8(10) . .
N32 C65 C64 112.9(9) . .
C66 C65 C64 125.2(11) . .
C67 C66 C65 116.9(12) . .
C66 C67 C68 121.8(13) . .
C69 C68 C67 117.0(12) . .
N32 C69 C68 124.1(10) . .
N32 C69 C70 110.6(8) . .
C68 C69 C70 125.3(10) . .
N33 C70 O8 124.6(8) . .
N33 C70 C69 119.0(8) . .
O8 C70 C69 116.4(8) . .
N34 C71 N35 126.0(9) . .
N34 C71 C72 112.9(9) . .
N35 C71 C72 121.1(9) . .
N36 C72 C73 122.5(10) . .
N36 C72 C71 115.0(8) . .
C73 C72 C71 122.5(10) . .
C74 C73 C72 118.6(11) . .
C75 C74 C73 119.6(11) . .
C74 C75 C76 118.4(12) . .
N36 C76 C75 124.5(11) . .
N37 C77 C78 123.4(17) . .
C79 C78 C77 116.6(19) . .
C78 C79 C80 120.0(17) . .
C81 C80 C79 121.5(19) . .
C80 C81 N37 120.4(14) . .
C80 C81 C82 127.0(15) . .
N37 C81 C82 112.6(10) . .
N39 C82 N38 126.1(10) . .
N39 C82 C81 113.9(11) . .
N38 C82 C81 119.9(10) . .
N40 C83 O9 126.3(9) . .
N40 C83 C84 118.0(9) . .
O9 C83 C84 115.7(9) . .
N41 C84 C85 122.8(11) . .
N41 C84 C83 111.6(9) . .
C85 C84 C83 125.6(10) . .
C86 C85 C84 118.6(11) . .
C85 C86 C87 119.5(12) . .
C88 C87 C86 118.4(12) . .
N41 C88 C87 122.9(10) . .
N41 C88 C89 110.9(9) . .
C87 C88 C89 126.2(11) . .
O10 C89 N42 126.2(8) . .
O10 C89 C88 116.8(9) . .
N42 C89 C88 116.9(8) . .
N43 C90 N44 122.6(8) . .
N43 C90 C91 114.4(9) . .
N44 C90 C91 123.0(8) . .
N45 C91 C92 122.2(10) . .
N45 C91 C90 115.3(8) . .
C92 C91 C90 122.4(10) . .
C93 C92 C91 117.2(11) . .
C94 C93 C92 120.3(12) . .
C93 C94 C95 118.4(13) . .
N45 C95 C94 124.0(12) . .
C97 C96 N46 123.1(15) . .
C98 C97 C96 118.1(17) . .
C97 C98 C99 121.5(14) . .
C100 C99 C98 116.7(16) . .
N46 C100 C99 120.3(13) . .
N46 C100 C101 117.0(10) . .
C99 C100 C101 122.7(14) . .
N48 C101 N47 123.6(12) . .
N48 C101 C100 114.0(12) . .
N47 C101 C100 122.4(11) . .
O11 C102 N49 124.0(10) . .
O11 C102 C103 116.5(10) . .
N49 C102 C103 119.5(10) . .
N50 C103 C104 122.7(11) . .
N50 C103 C102 112.0(10) . .
C104 C103 C102 125.3(12) . .
C103 C104 C105 116.1(13) . .
C106 C105 C104 121.4(14) . .
C105 C106 C107 119.6(13) . .
C106 C107 N50 120.4(10) . .
C106 C107 C108 127.3(11) . .
N50 C107 C108 112.3(9) . .
N51 C108 O12 125.8(9) . .
N51 C108 C107 117.8(10) . .
O12 C108 C107 116.4(9) . .
N52 C109 N53 123.2(10) . .
N52 C109 C110 115.7(10) . .
N53 C109 C110 121.1(10) . .
N54 C110 C111 123.0(10) . .
N54 C110 C109 115.0(9) . .
C111 C110 C109 122.0(12) . .
C110 C111 C112 116.6(13) . .
C113 C112 C111 118.4(12) . .
C112 C113 C114 122.5(14) . .
N54 C114 C113 119.0(12) . .
N60 C121 C120 176(2) . .
N61 C123 C122 174(2) . .
N62 C125 C124 176(3) . .
N63 C127 C126 171(3) . .
O23 Cl1 O23 113.7(3) . 2_755
O23 Cl1 O21 116.0 . .
O23 Cl1 O21 129.1(3) 2_755 .
O23 Cl1 O21 129.1(9) . 2_755
O23 Cl1 O21 116.0(6) 2_755 2_755
O21 Cl1 O21 23.9(7) . 2_755
O23 Cl1 O22 114.6 . .
O23 Cl1 O22 34.5(8) 2_755 .
O21 Cl1 O22 110.7 . .
O21 Cl1 O22 112.0(9) 2_755 .
O23 Cl1 O22 34.5(7) . 2_755
O23 Cl1 O22 114.6(3) 2_755 2_755
O21 Cl1 O22 112.0(2) . 2_755
O21 Cl1 O22 110.7(7) 2_755 2_755
O22 Cl1 O22 136.28(12) . 2_755
O23 Cl1 O20 71.9(7) . 2_755
O23 Cl1 O20 104.4(4) 2_755 2_755
O21 Cl1 O20 81.7 . 2_755
O21 Cl1 O20 104.8(7) 2_755 2_755
O22 Cl1 O20 72.6(7) . 2_755
O22 Cl1 O20 104.9(3) 2_755 2_755
O23 Cl1 O20 104.4 . .
O23 Cl1 O20 71.9(8) 2_755 .
O21 Cl1 O20 104.8 . .
O21 Cl1 O20 81.7(7) 2_755 .
O22 Cl1 O20 104.9 . .
O22 Cl1 O20 72.6(8) 2_755 .
O20 Cl1 O20 173.5 2_755 .
Cl1 O20 O23 49.8(4) . 2_755
Cl1 O20 O22 51.0(4) . 2_755
O23 O20 O22 85.8(4) 2_755 2_755
O21 O21 Cl1 78.1 2_755 .
O23 O22 Cl1 69.1(8) 2_755 .
O23 O22 O20 121.1(9) 2_755 2_755
Cl1 O22 O20 56.4(4) . 2_755
O22 O23 Cl1 76.3(7) 2_755 .
O22 O23 O20 131.6(4) 2_755 2_755
Cl1 O23 O20 58.3(4) . 2_755
O24 Cl2 O27 127.8 . .
O24 Cl2 O26 110.7 . .
O27 Cl2 O26 112.4 . .
O24 Cl2 O25 103.7 . .
O27 Cl2 O25 98.5 . .
O26 Cl2 O25 97.5 . .
O31 Cl3 O29 111.3 . .
O31 Cl3 O30 111.5 . .
O29 Cl3 O30 109.3 . .
O31 Cl3 O28 106.7 . .
O29 Cl3 O28 108.2 . .
O30 Cl3 O28 109.7 . .
O33 Cl4 O32 116.7 . .
O33 Cl4 O35 92.0 . .
O32 Cl4 O35 98.4 . .
O33 Cl4 O34 124.0 . .
O32 Cl4 O34 116.4 . .
O35 Cl4 O34 96.5 . .
O37 Cl5 O38 134.7 . .
O37 Cl5 O36 109.0 . .
O38 Cl5 O36 114.3 . .
O37 Cl5 O39 89.9 . .
O38 Cl5 O39 98.9 . .
O36 Cl5 O39 95.0 . .
O43 Cl6 O42 111.6 . .
O43 Cl6 O41 111.3 . .
O42 Cl6 O41 109.2 . .
O43 Cl6 O40 106.7 . .
O42 Cl6 O40 109.7 . .
O41 Cl6 O40 108.3 . .
O46 Cl7 O47 107.5 . .
O46 Cl7 O44 105.2 . .
O47 Cl7 O44 113.1 . .
O46 Cl7 O45 118.6 . .
O47 Cl7 O45 111.1 . .
O44 Cl7 O45 101.2 . .
O51 Cl8 O50 111.8 . .
O51 Cl8 O49 118.0 . .
O50 Cl8 O49 105.0 . .
O51 Cl8 O48 106.8 . .
O50 Cl8 O48 96.5 . .
O49 Cl8 O48 116.6 . .
O55 Cl9 O52 103.6 . .
O55 Cl9 O54 153.4 . .
O52 Cl9 O54 83.3 . .
O55 Cl9 O53 112.8 . .
O52 Cl9 O53 99.8 . .
O54 Cl9 O53 90.7 . .
O57 Cl10 O58 110.3 . .
O57 Cl10 O59 135.7 . .
O58 Cl10 O59 111.4 . .
O57 Cl10 O56 94.6 . .
O58 Cl10 O56 101.7 . .
O59 Cl10 O56 91.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N30 2.136(11) .
Mn1 N3 2.149(11) .
Mn1 O1 2.164(8) .
Mn1 O7 2.211(8) .
Mn1 N28 2.312(10) .
Mn1 N1 2.337(10) .
Mn2 N39 2.152(10) .
Mn2 O9 2.165(7) .
Mn2 N5 2.192(10) .
Mn2 O2 2.196(8) .
Mn2 O1 2.210(7) .
Mn2 N37 2.326(10) .
Mn3 N7 2.131(11) .
Mn3 N48 2.153(11) .
Mn3 O2 2.169(7) .
Mn3 O11 2.175(8) .
Mn3 N9 2.276(10) .
Mn3 N46 2.298(10) .
Mn4 N12 2.142(9) .
Mn4 O7 2.153(7) .
Mn4 O3 2.169(7) .
Mn4 N32 2.172(9) .
Mn4 O8 2.277(7) .
Mn4 N10 2.287(9) .
Mn5 N41 2.160(9) .
Mn5 N14 2.171(8) .
Mn5 O10 2.182(7) .
Mn5 O4 2.194(7) .
Mn5 O9 2.196(7) .
Mn5 O3 2.218(7) .
Mn6 N16 2.136(9) .
Mn6 O12 2.151(7) .
Mn6 O4 2.156(7) .
Mn6 N50 2.188(10) .
Mn6 O11 2.253(8) .
Mn6 N18 2.287(10) .
Mn7 N21 2.133(9) .
Mn7 N34 2.164(9) .
Mn7 O5 2.176(7) .
Mn7 O8 2.202(7) .
Mn7 N36 2.287(9) .
Mn7 N19 2.291(8) .
Mn8 N43 2.112(9) .
Mn8 O5 2.147(7) .
Mn8 O10 2.164(7) .
Mn8 N23 2.222(8) .
Mn8 N45 2.315(9) .
Mn8 O6 2.327(7) .
Mn9 N52 2.146(10) .
Mn9 O12 2.180(7) .
Mn9 N25 2.199(9) .
Mn9 O6 2.219(7) .
Mn9 N27 2.261(9) .
Mn9 N54 2.289(10) .
O1 C7 1.333(14) .
O2 C13 1.313(14) .
O3 C26 1.315(13) .
O4 C32 1.299(12) .
O5 C45 1.288(12) .
O6 C51 1.258(12) .
O7 C64 1.330(13) .
O8 C70 1.287(10) .
O9 C83 1.315(11) .
O10 C89 1.296(10) .
O11 C102 1.299(13) .
O12 C108 1.327(12) .
N1 C5 1.352(17) .
N1 C1 1.359(19) .
N2 C6 1.344(17) .
N3 C6 1.297(14) .
N3 N4 1.391(15) .
N4 C7 1.270(14) .
N5 C8 1.327(14) .
N5 C12 1.356(15) .
N6 C13 1.318(15) .
N6 N7 1.406(12) .
N7 C14 1.297(15) .
N8 C14 1.372(17) .
N9 C15 1.333(16) .
N9 C19 1.335(16) .
N10 C20 1.314(16) .
N10 C24 1.355(15) .
N11 C25 1.367(15) .
N12 C25 1.297(14) .
N12 N13 1.409(13) .
N13 C26 1.293(13) .
N14 C31 1.343(13) .
N14 C27 1.373(13) .
N15 C32 1.282(13) .
N15 N16 1.403(13) .
N16 C33 1.326(14) .
N17 C33 1.353(15) .
N18 C34 1.350(16) .
N18 C38 1.384(17) .
N19 C39 1.333(14) .
N19 C43 1.335(14) .
N20 C44 1.319(15) .
N21 C44 1.309(13) .
N21 N22 1.408(12) .
N22 C45 1.297(13) .
N23 C46 1.311(13) .
N23 C50 1.359(13) .
N24 C51 1.294(13) .
N24 N25 1.398(13) .
N25 C52 1.306(14) .
N26 C52 1.319(16) .
N27 C57 1.309(16) .
N27 C53 1.388(15) .
N28 C58 1.281(14) .
N28 C62 1.399(16) .
N29 C63 1.359(15) .
N30 C63 1.304(13) .
N30 N31 1.385(15) .
N31 C64 1.329(11) .
N32 C69 1.337(11) .
N32 C65 1.343(11) .
N33 C70 1.276(10) .
N33 N34 1.410(12) .
N34 C71 1.303(11) .
N35 C71 1.315(11) .
N36 C72 1.351(11) .
N36 C76 1.353(11) .
N37 C77 1.361(15) .
N37 C81 1.372(15) .
N38 C82 1.385(14) .
N39 C82 1.262(12) .
N39 N40 1.432(14) .
N40 C83 1.270(11) .
N41 C84 1.334(11) .
N41 C88 1.350(11) .
N42 C89 1.309(10) .
N42 N43 1.392(13) .
N43 C90 1.310(10) .
N44 C90 1.397(10) .
N45 C95 1.315(12) .
N45 C91 1.357(11) .
N46 C100 1.299(14) .
N46 C96 1.369(15) .
N47 C101 1.382(15) .
N48 C101 1.311(13) .
N48 N49 1.404(15) .
N49 C102 1.301(13) .
N50 C103 1.338(13) .
N50 C107 1.384(12) .
N51 C108 1.308(12) .
N51 N52 1.387(13) .
N52 C109 1.274(13) .
N53 C109 1.390(12) .
N54 C110 1.334(12) .
N54 C114 1.362(14) .
C1 C2 1.39(2) .
C2 C3 1.41(2) .
C3 C4 1.30(2) .
C4 C5 1.364(18) .
C5 C6 1.472(18) .
C7 C8 1.506(17) .
C8 C9 1.355(18) .
C9 C10 1.38(2) .
C10 C11 1.380(19) .
C11 C12 1.345(18) .
C12 C13 1.504(15) .
C14 C15 1.484(17) .
C15 C16 1.371(17) .
C16 C17 1.39(2) .
C17 C18 1.36(2) .
C18 C19 1.412(18) .
C20 C21 1.405(18) .
C21 C22 1.32(2) .
C22 C23 1.37(2) .
C23 C24 1.380(16) .
C24 C25 1.474(17) .
C26 C27 1.496(15) .
C27 C28 1.336(15) .
C28 C29 1.428(16) .
C29 C30 1.364(16) .
C30 C31 1.403(15) .
C31 C32 1.502(14) .
C33 C34 1.460(16) .
C34 C35 1.382(16) .
C35 C36 1.46(2) .
C36 C37 1.37(2) .
C37 C38 1.399(19) .
C39 C40 1.389(17) .
C40 C41 1.40(2) .
C41 C42 1.290(19) .
C42 C43 1.373(16) .
C43 C44 1.501(16) .
C45 C46 1.524(14) .
C46 C47 1.380(15) .
C47 C48 1.354(16) .
C48 C49 1.395(17) .
C49 C50 1.371(16) .
C50 C51 1.493(15) .
C52 C53 1.463(17) .
C53 C54 1.385(16) .
C54 C55 1.29(2) .
C55 C56 1.46(2) .
C56 C57 1.376(17) .
C58 C59 1.39(2) .
C59 C60 1.38(3) .
C60 C61 1.42(2) .
C61 C62 1.40(2) .
C62 C63 1.48(2) .
C64 C65 1.465(17) .
C65 C66 1.394(17) .
C66 C67 1.359(18) .
C67 C68 1.380(18) .
C68 C69 1.338(16) .
C69 C70 1.523(14) .
C71 C72 1.497(16) .
C72 C73 1.409(15) .
C73 C74 1.383(17) .
C74 C75 1.368(19) .
C75 C76 1.380(17) .
C77 C78 1.38(2) .
C78 C79 1.36(3) .
C79 C80 1.39(3) .
C80 C81 1.322(18) .
C81 C82 1.522(19) .
C83 C84 1.507(16) .
C84 C85 1.381(16) .
C85 C86 1.356(17) .
C86 C87 1.397(18) .
C87 C88 1.357(16) .
C88 C89 1.498(15) .
C90 C91 1.457(15) .
C91 C92 1.407(15) .
C92 C93 1.402(18) .
C93 C94 1.354(19) .
C94 C95 1.392(17) .
C96 C97 1.334(19) .
C97 C98 1.33(3) .
C98 C99 1.42(3) .
C99 C100 1.410(18) .
C100 C101 1.47(2) .
C102 C103 1.485(17) .
C103 C104 1.385(17) .
C104 C105 1.42(2) .
C105 C106 1.354(18) .
C106 C107 1.367(16) .
C107 C108 1.475(17) .
C109 C110 1.484(17) .
C110 C111 1.405(17) .
C111 C112 1.430(19) .
C112 C113 1.37(2) .
C113 C114 1.380(18) .
C120 C121 1.35(3) .
C121 N60 1.05(2) .
C122 C123 1.57(2) .
C123 N61 1.142(18) .
C124 C125 1.41(3) .
C125 N62 1.11(2) .
N63 C127 1.09(5) .
C126 C127 1.59(3) .
Cl1 O23 1.3772 .
Cl1 O23 1.377(10) 2_755
Cl1 O21 1.4045 .
Cl1 O21 1.404(4) 2_755
Cl1 O22 1.4318 .
Cl1 O22 1.432(8) 2_755
Cl1 O20 1.5348(11) 2_755
Cl1 O20 1.5348 .
O20 O23 1.714(17) 2_755
O20 O22 1.758(17) 2_755
O21 O21 0.581(18) 2_755
O22 O23 0.836(18) 2_755
O22 O20 1.758(15) 2_755
O23 O22 0.836(16) 2_755
O23 O20 1.714(13) 2_755
Cl2 O24 1.3126 .
Cl2 O27 1.4158 .
Cl2 O26 1.4825 .
Cl2 O25 1.5553 .
Cl3 O31 1.4257 .
Cl3 O29 1.4311 .
Cl3 O30 1.4316 .
Cl3 O28 1.4460 .
Cl4 O33 1.3579 .
Cl4 O32 1.4259 .
Cl4 O35 1.4435 .
Cl4 O34 1.4611 .
Cl5 O37 1.3506 .
Cl5 O38 1.3562 .
Cl5 O36 1.4046 .
Cl5 O39 1.6614 .
Cl6 O43 1.4265 .
Cl6 O42 1.4297 .
Cl6 O41 1.4305 .
Cl6 O40 1.4478 .
Cl7 O46 1.2949 .
Cl7 O47 1.3527 .
Cl7 O44 1.3979 .
Cl7 O45 1.4010 .
Cl8 O51 1.3175 .
Cl8 O50 1.4058 .
Cl8 O49 1.6077 .
Cl8 O48 1.6461 .
Cl9 O55 1.2469 .
Cl9 O52 1.4894 .
Cl9 O54 1.5368 .
Cl9 O53 1.5795 .
Cl10 O57 1.2414 .
Cl10 O58 1.2967 .
Cl10 O59 1.4646 .
Cl10 O56 1.4728 .
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
N30 Mn1 O1 C7 -178.3(7) . .
N3 Mn1 O1 C7 -3.4(7) . .
O7 Mn1 O1 C7 105.9(7) . .
N28 Mn1 O1 C7 -110.4(7) . .
N1 Mn1 O1 C7 -2.8(10) . .
N30 Mn1 O1 Mn2 0.0(7) . .
N3 Mn1 O1 Mn2 175.0(6) . .
O7 Mn1 O1 Mn2 -75.7(5) . .
N28 Mn1 O1 Mn2 67.9(5) . .
N1 Mn1 O1 Mn2 175.5(4) . .
N39 Mn2 O1 C7 162.1(7) . .
O9 Mn2 O1 C7 -125.5(7) . .
N5 Mn2 O1 C7 -7.6(7) . .
O2 Mn2 O1 C7 -17.8(10) . .
N37 Mn2 O1 C7 90.9(8) . .
N39 Mn2 O1 Mn1 -16.2(6) . .
O9 Mn2 O1 Mn1 56.3(5) . .
N5 Mn2 O1 Mn1 174.1(5) . .
O2 Mn2 O1 Mn1 163.9(4) . .
N37 Mn2 O1 Mn1 -87.4(5) . .
N7 Mn3 O2 C13 -11.2(7) . .
N48 Mn3 O2 C13 152.2(7) . .
O11 Mn3 O2 C13 -133.8(7) . .
N9 Mn3 O2 C13 -30.2(9) . .
N46 Mn3 O2 C13 81.6(7) . .
N7 Mn3 O2 Mn2 -179.3(5) . .
N48 Mn3 O2 Mn2 -15.9(6) . .
O11 Mn3 O2 Mn2 58.1(5) . .
N9 Mn3 O2 Mn2 161.7(4) . .
N46 Mn3 O2 Mn2 -86.5(5) . .
N39 Mn2 O2 C13 -167.6(8) . .
O9 Mn2 O2 C13 118.6(8) . .
N5 Mn2 O2 C13 2.0(7) . .
O1 Mn2 O2 C13 12.3(10) . .
N37 Mn2 O2 C13 -98.2(8) . .
N39 Mn2 O2 Mn3 -0.2(6) . .
O9 Mn2 O2 Mn3 -74.1(4) . .
N5 Mn2 O2 Mn3 169.4(5) . .
O1 Mn2 O2 Mn3 179.7(4) . .
N37 Mn2 O2 Mn3 69.1(5) . .
N12 Mn4 O3 C26 -5.0(7) . .
O7 Mn4 O3 C26 -113.7(7) . .
N32 Mn4 O3 C26 170.6(7) . .
O8 Mn4 O3 C26 101.3(7) . .
N10 Mn4 O3 C26 -5.9(9) . .
N12 Mn4 O3 Mn5 171.9(5) . .
O7 Mn4 O3 Mn5 63.3(4) . .
N32 Mn4 O3 Mn5 -12.5(5) . .
O8 Mn4 O3 Mn5 -81.7(4) . .
N10 Mn4 O3 Mn5 171.0(4) . .
N41 Mn5 O3 C26 172.6(7) . .
N14 Mn5 O3 C26 -6.0(7) . .
O10 Mn5 O3 C26 -114.0(7) . .
O4 Mn5 O3 C26 -6.1(10) . .
O9 Mn5 O3 C26 99.3(7) . .
N41 Mn5 O3 Mn4 -4.3(5) . .
N14 Mn5 O3 Mn4 177.2(5) . .
O10 Mn5 O3 Mn4 69.1(4) . .
O4 Mn5 O3 Mn4 177.1(3) . .
O9 Mn5 O3 Mn4 -77.5(4) . .
N16 Mn6 O4 C32 -5.7(6) . .
O12 Mn6 O4 C32 -118.7(6) . .
N50 Mn6 O4 C32 165.7(6) . .
O11 Mn6 O4 C32 96.2(7) . .
N18 Mn6 O4 C32 -12.4(9) . .
N16 Mn6 O4 Mn5 173.8(5) . .
O12 Mn6 O4 Mn5 60.8(4) . .
N50 Mn6 O4 Mn5 -14.8(6) . .
O11 Mn6 O4 Mn5 -84.2(4) . .
N18 Mn6 O4 Mn5 167.2(4) . .
N41 Mn5 O4 C32 176.7(7) . .
N14 Mn5 O4 C32 -4.8(7) . .
O10 Mn5 O4 C32 103.3(7) . .
O9 Mn5 O4 C32 -110.4(7) . .
O3 Mn5 O4 C32 -4.7(9) . .
N41 Mn5 O4 Mn6 -2.9(5) . .
N14 Mn5 O4 Mn6 175.7(5) . .
O10 Mn5 O4 Mn6 -76.3(4) . .
O9 Mn5 O4 Mn6 70.1(4) . .
O3 Mn5 O4 Mn6 175.7(3) . .
N43 Mn8 O5 C45 -172.1(7) . .
O10 Mn8 O5 C45 113.7(7) . .
N23 Mn8 O5 C45 0.6(7) . .
N45 Mn8 O5 C45 -101.7(7) . .
O6 Mn8 O5 C45 10.8(9) . .
N43 Mn8 O5 Mn7 0.2(6) . .
O10 Mn8 O5 Mn7 -74.0(4) . .
N23 Mn8 O5 Mn7 172.9(5) . .
N45 Mn8 O5 Mn7 70.6(5) . .
O6 Mn8 O5 Mn7 -177.0(3) . .
N21 Mn7 O5 C45 -8.5(7) . .
N34 Mn7 O5 C45 157.9(7) . .
O8 Mn7 O5 C45 -129.1(7) . .
N36 Mn7 O5 C45 86.4(7) . .
N19 Mn7 O5 C45 -28.4(9) . .
N21 Mn7 O5 Mn8 178.7(5) . .
N34 Mn7 O5 Mn8 -14.8(5) . .
O8 Mn7 O5 Mn8 58.2(4) . .
N36 Mn7 O5 Mn8 -86.3(5) . .
N19 Mn7 O5 Mn8 158.9(4) . .
N52 Mn9 O6 C51 178.3(7) . .
O12 Mn9 O6 C51 103.4(7) . .
N25 Mn9 O6 C51 -2.0(7) . .
N27 Mn9 O6 C51 -6.6(10) . .
N54 Mn9 O6 C51 -113.3(7) . .
N52 Mn9 O6 Mn8 -4.1(6) . .
O12 Mn9 O6 Mn8 -79.0(4) . .
N25 Mn9 O6 Mn8 175.5(5) . .
N27 Mn9 O6 Mn8 170.9(4) . .
N54 Mn9 O6 Mn8 64.3(4) . .
N43 Mn8 O6 C51 165.8(7) . .
O5 Mn8 O6 C51 -16.8(9) . .
O10 Mn8 O6 C51 -122.0(7) . .
N23 Mn8 O6 C51 -6.4(7) . .
N45 Mn8 O6 C51 92.8(8) . .
N43 Mn8 O6 Mn9 -11.7(5) . .
O5 Mn8 O6 Mn9 165.7(4) . .
O10 Mn8 O6 Mn9 60.5(4) . .
N23 Mn8 O6 Mn9 176.0(5) . .
N45 Mn8 O6 Mn9 -84.7(4) . .
N12 Mn4 O7 C64 167.7(5) . .
O3 Mn4 O7 C64 -118.3(5) . .
N32 Mn4 O7 C64 -2.5(5) . .
O8 Mn4 O7 C64 -14.1(8) . .
N10 Mn4 O7 C64 96.0(5) . .
N12 Mn4 O7 Mn1 -4.1(6) . .
O3 Mn4 O7 Mn1 69.8(5) . .
N32 Mn4 O7 Mn1 -174.4(5) . .
O8 Mn4 O7 Mn1 174.0(3) . .
N10 Mn4 O7 Mn1 -75.8(5) . .
N30 Mn1 O7 C64 7.9(5) . .
N3 Mn1 O7 C64 -154.9(5) . .
O1 Mn1 O7 C64 130.1(5) . .
N28 Mn1 O7 C64 24.6(8) . .
N1 Mn1 O7 C64 -86.2(5) . .
N30 Mn1 O7 Mn4 -180.0(6) . .
N3 Mn1 O7 Mn4 17.2(6) . .
O1 Mn1 O7 Mn4 -57.7(5) . .
N28 Mn1 O7 Mn4 -163.3(5) . .
N1 Mn1 O7 Mn4 85.9(5) . .
N21 Mn7 O8 C70 179.6(5) . .
N34 Mn7 O8 C70 2.4(5) . .
O5 Mn7 O8 C70 -106.4(5) . .
N36 Mn7 O8 C70 4.9(7) . .
N19 Mn7 O8 C70 111.2(5) . .
N21 Mn7 O8 Mn4 4.3(5) . .
N34 Mn7 O8 Mn4 -172.9(5) . .
O5 Mn7 O8 Mn4 78.3(4) . .
N36 Mn7 O8 Mn4 -170.4(4) . .
N19 Mn7 O8 Mn4 -64.1(4) . .
N12 Mn4 O8 C70 -162.7(5) . .
O7 Mn4 O8 C70 19.1(8) . .
O3 Mn4 O8 C70 124.9(5) . .
N32 Mn4 O8 C70 7.3(5) . .
N10 Mn4 O8 C70 -89.9(5) . .
N12 Mn4 O8 Mn7 12.5(5) . .
O7 Mn4 O8 Mn7 -165.7(4) . .
O3 Mn4 O8 Mn7 -59.9(4) . .
N32 Mn4 O8 Mn7 -177.6(5) . .
N10 Mn4 O8 Mn7 85.3(4) . .
N39 Mn2 O9 C83 5.4(5) . .
N5 Mn2 O9 C83 -169.7(5) . .
O2 Mn2 O9 C83 116.8(5) . .
O1 Mn2 O9 C83 -97.5(5) . .
N37 Mn2 O9 C83 11.5(8) . .
N39 Mn2 O9 Mn5 -172.4(5) . .
N5 Mn2 O9 Mn5 12.5(6) . .
O2 Mn2 O9 Mn5 -61.0(5) . .
O1 Mn2 O9 Mn5 84.7(4) . .
N37 Mn2 O9 Mn5 -166.3(4) . .
N41 Mn5 O9 C83 5.8(5) . .
N14 Mn5 O9 C83 -174.9(5) . .
O10 Mn5 O9 C83 5.1(8) . .
O4 Mn5 O9 C83 -101.7(5) . .
O3 Mn5 O9 C83 112.9(5) . .
N41 Mn5 O9 Mn2 -176.5(5) . .
N14 Mn5 O9 Mn2 2.8(5) . .
O10 Mn5 O9 Mn2 -177.2(3) . .
O4 Mn5 O9 Mn2 76.0(4) . .
O3 Mn5 O9 Mn2 -69.4(4) . .
N43 Mn8 O10 C89 4.2(5) . .
O5 Mn8 O10 C89 117.2(5) . .
N23 Mn8 O10 C89 -167.4(5) . .
N45 Mn8 O10 C89 11.9(8) . .
O6 Mn8 O10 C89 -99.3(5) . .
N43 Mn8 O10 Mn5 -174.3(5) . .
O5 Mn8 O10 Mn5 -61.3(4) . .
N23 Mn8 O10 Mn5 14.1(5) . .
N45 Mn8 O10 Mn5 -166.6(4) . .
O6 Mn8 O10 Mn5 82.2(4) . .
N41 Mn5 O10 C89 4.3(5) . .
N14 Mn5 O10 C89 -175.0(5) . .
O4 Mn5 O10 C89 111.3(5) . .
O9 Mn5 O10 C89 5.0(8) . .
O3 Mn5 O10 C89 -102.8(5) . .
N41 Mn5 O10 Mn8 -177.3(5) . .
N14 Mn5 O10 Mn8 3.4(5) . .
O4 Mn5 O10 Mn8 -70.2(4) . .
O9 Mn5 O10 Mn8 -176.6(4) . .
O3 Mn5 O10 Mn8 75.7(4) . .
N7 Mn3 O11 C102 177.9(6) . .
N48 Mn3 O11 C102 3.6(6) . .
O2 Mn3 O11 C102 -107.7(6) . .
N9 Mn3 O11 C102 110.0(6) . .
N46 Mn3 O11 C102 -0.5(8) . .
N7 Mn3 O11 Mn6 2.9(6) . .
N48 Mn3 O11 Mn6 -171.4(5) . .
O2 Mn3 O11 Mn6 77.3(5) . .
N9 Mn3 O11 Mn6 -65.0(5) . .
N46 Mn3 O11 Mn6 -175.5(4) . .
N16 Mn6 O11 C102 -163.2(6) . .
O12 Mn6 O11 C102 17.8(8) . .
O4 Mn6 O11 C102 125.6(6) . .
N50 Mn6 O11 C102 7.7(6) . .
N18 Mn6 O11 C102 -91.1(6) . .
N16 Mn6 O11 Mn3 11.7(5) . .
O12 Mn6 O11 Mn3 -167.3(4) . .
O4 Mn6 O11 Mn3 -59.6(4) . .
N50 Mn6 O11 Mn3 -177.4(5) . .
N18 Mn6 O11 Mn3 83.7(5) . .
N16 Mn6 O12 C108 171.4(5) . .
O4 Mn6 O12 C108 -115.4(5) . .
N50 Mn6 O12 C108 0.3(5) . .
O11 Mn6 O12 C108 -9.6(8) . .
N18 Mn6 O12 C108 101.3(5) . .
N16 Mn6 O12 Mn9 -0.2(6) . .
O4 Mn6 O12 Mn9 72.9(4) . .
N50 Mn6 O12 Mn9 -171.4(5) . .
O11 Mn6 O12 Mn9 178.7(4) . .
N18 Mn6 O12 Mn9 -70.4(5) . .
N52 Mn9 O12 C108 8.9(5) . .
N25 Mn9 O12 C108 -155.9(5) . .
O6 Mn9 O12 C108 131.7(5) . .
N27 Mn9 O12 C108 -84.3(5) . .
N54 Mn9 O12 C108 28.2(7) . .
N52 Mn9 O12 Mn6 -178.9(5) . .
N25 Mn9 O12 Mn6 16.3(5) . .
O6 Mn9 O12 Mn6 -56.1(5) . .
N27 Mn9 O12 Mn6 87.9(5) . .
N54 Mn9 O12 Mn6 -159.6(4) . .
N30 Mn1 N1 C5 172.1(9) . .
N3 Mn1 N1 C5 -3.6(8) . .
O1 Mn1 N1 C5 -4.2(11) . .
O7 Mn1 N1 C5 -115.8(8) . .
N28 Mn1 N1 C5 100.0(9) . .
N30 Mn1 N1 C1 -4.7(10) . .
N3 Mn1 N1 C1 179.6(11) . .
O1 Mn1 N1 C1 179.0(9) . .
O7 Mn1 N1 C1 67.4(10) . .
N28 Mn1 N1 C1 -76.8(10) . .
N30 Mn1 N3 C6 -15(2) . .
O1 Mn1 N3 C6 -179.8(11) . .
O7 Mn1 N3 C6 84.9(10) . .
N28 Mn1 N3 C6 -94.8(10) . .
N1 Mn1 N3 C6 0.6(9) . .
N30 Mn1 N3 N4 168.1(11) . .
O1 Mn1 N3 N4 2.9(7) . .
O7 Mn1 N3 N4 -92.4(8) . .
N28 Mn1 N3 N4 87.9(8) . .
N1 Mn1 N3 N4 -176.7(9) . .
C6 N3 N4 C7 -179.4(10) . .
Mn1 N3 N4 C7 -1.8(12) . .
N39 Mn2 N5 C8 -60(2) . .
O9 Mn2 N5 C8 94.0(9) . .
O2 Mn2 N5 C8 -176.8(9) . .
O1 Mn2 N5 C8 9.5(8) . .
N37 Mn2 N5 C8 -86.8(9) . .
N39 Mn2 N5 C12 111(2) . .
O9 Mn2 N5 C12 -94.7(8) . .
O2 Mn2 N5 C12 -5.5(8) . .
O1 Mn2 N5 C12 -179.2(9) . .
N37 Mn2 N5 C12 84.6(8) . .
C13 N6 N7 C14 172.4(10) . .
C13 N6 N7 Mn3 -10.0(11) . .
N48 Mn3 N7 C14 79.0(16) . .
O2 Mn3 N7 C14 -170.6(10) . .
O11 Mn3 N7 C14 -81.4(10) . .
N9 Mn3 N7 C14 -3.1(9) . .
N46 Mn3 N7 C14 97.6(9) . .
N48 Mn3 N7 N6 -98.4(14) . .
O2 Mn3 N7 N6 12.0(7) . .
O11 Mn3 N7 N6 101.2(8) . .
N9 Mn3 N7 N6 179.5(9) . .
N46 Mn3 N7 N6 -79.8(8) . .
N7 Mn3 N9 C15 5.7(8) . .
N48 Mn3 N9 C15 -157.5(8) . .
O2 Mn3 N9 C15 24.8(11) . .
O11 Mn3 N9 C15 131.1(8) . .
N46 Mn3 N9 C15 -84.2(9) . .
N7 Mn3 N9 C19 -179.0(11) . .
N48 Mn3 N9 C19 17.7(10) . .
O2 Mn3 N9 C19 -159.9(9) . .
O11 Mn3 N9 C19 -53.6(10) . .
N46 Mn3 N9 C19 91.1(10) . .
N12 Mn4 N10 C20 -176.0(11) . .
O7 Mn4 N10 C20 -66.5(11) . .
O3 Mn4 N10 C20 -175.2(9) . .
N32 Mn4 N10 C20 8.0(11) . .
O8 Mn4 N10 C20 79.4(11) . .
N12 Mn4 N10 C24 -6.0(8) . .
O7 Mn4 N10 C24 103.5(8) . .
O3 Mn4 N10 C24 -5.2(11) . .
N32 Mn4 N10 C24 178.0(8) . .
O8 Mn4 N10 C24 -110.6(8) . .
O7 Mn4 N12 C25 -86.3(9) . .
O3 Mn4 N12 C25 -177.9(9) . .
N32 Mn4 N12 C25 25(2) . .
O8 Mn4 N12 C25 94.8(9) . .
N10 Mn4 N12 C25 1.5(8) . .
O7 Mn4 N12 N13 97.0(7) . .
O3 Mn4 N12 N13 5.4(7) . .
N32 Mn4 N12 N13 -151.7(17) . .
O8 Mn4 N12 N13 -81.9(7) . .
N10 Mn4 N12 N13 -175.2(8) . .
C25 N12 N13 C26 178.3(10) . .
Mn4 N12 N13 C26 -4.8(11) . .
N41 Mn5 N14 C31 119(13) . .
O10 Mn5 N14 C31 -87.7(8) . .
O4 Mn5 N14 C31 2.6(7) . .
O9 Mn5 N14 C31 92.3(8) . .
O3 Mn5 N14 C31 -177.4(8) . .
N41 Mn5 N14 C27 -59(13) . .
O10 Mn5 N14 C27 94.5(8) . .
O4 Mn5 N14 C27 -175.2(8) . .
O9 Mn5 N14 C27 -85.5(8) . .
O3 Mn5 N14 C27 4.8(7) . .
C32 N15 N16 C33 172.8(9) . .
C32 N15 N16 Mn6 -3.3(11) . .
O12 Mn6 N16 C33 -79.8(9) . .
O4 Mn6 N16 C33 -170.8(9) . .
N50 Mn6 N16 C33 52(2) . .
O11 Mn6 N16 C33 100.8(9) . .
N18 Mn6 N16 C33 4.8(8) . .
O12 Mn6 N16 N15 96.0(8) . .
O4 Mn6 N16 N15 5.0(7) . .
N50 Mn6 N16 N15 -132.3(16) . .
O11 Mn6 N16 N15 -83.3(8) . .
N18 Mn6 N16 N15 -179.3(8) . .
N16 Mn6 N18 C34 -2.9(8) . .
O12 Mn6 N18 C34 111.9(8) . .
O4 Mn6 N18 C34 3.8(11) . .
N50 Mn6 N18 C34 -174.4(8) . .
O11 Mn6 N18 C34 -102.4(8) . .
N16 Mn6 N18 C38 -180.0(11) . .
O12 Mn6 N18 C38 -65.2(11) . .
O4 Mn6 N18 C38 -173.3(9) . .
N50 Mn6 N18 C38 8.5(11) . .
O11 Mn6 N18 C38 80.5(11) . .
N21 Mn7 N19 C39 -177.7(10) . .
N34 Mn7 N19 C39 15.9(10) . .
O5 Mn7 N19 C39 -157.9(8) . .
O8 Mn7 N19 C39 -54.1(9) . .
N36 Mn7 N19 C39 88.7(10) . .
N21 Mn7 N19 C43 6.5(7) . .
N34 Mn7 N19 C43 -159.9(7) . .
O5 Mn7 N19 C43 26.3(10) . .
O8 Mn7 N19 C43 130.1(8) . .
N36 Mn7 N19 C43 -87.1(8) . .
N34 Mn7 N21 C44 85.2(17) . .
O5 Mn7 N21 C44 -172.1(10) . .
O8 Mn7 N21 C44 -82.8(9) . .
N36 Mn7 N21 C44 93.9(9) . .
N19 Mn7 N21 C44 -4.9(9) . .
N34 Mn7 N21 N22 -93.2(16) . .
O5 Mn7 N21 N22 9.5(7) . .
O8 Mn7 N21 N22 98.8(7) . .
N36 Mn7 N21 N22 -84.5(7) . .
N19 Mn7 N21 N22 176.7(8) . .
C44 N21 N22 C45 173.0(10) . .
Mn7 N21 N22 C45 -8.5(11) . .
N43 Mn8 N23 C46 136.8(17) . .
O5 Mn8 N23 C46 -2.6(7) . .
O10 Mn8 N23 C46 -94.1(7) . .
N45 Mn8 N23 C46 86.3(8) . .
O6 Mn8 N23 C46 -176.0(8) . .
N43 Mn8 N23 C50 -42(2) . .
O5 Mn8 N23 C50 178.8(8) . .
O10 Mn8 N23 C50 87.3(8) . .
N45 Mn8 N23 C50 -92.3(8) . .
O6 Mn8 N23 C50 5.4(7) . .
C51 N24 N25 C52 170.7(10) . .
C51 N24 N25 Mn9 -0.7(11) . .
N52 Mn9 N25 C52 9.0(19) . .
O12 Mn9 N25 C52 96.2(9) . .
O6 Mn9 N25 C52 -169.9(9) . .
N27 Mn9 N25 C52 7.1(8) . .
N54 Mn9 N25 C52 -86.5(9) . .
N52 Mn9 N25 N24 -180(98) . .
O12 Mn9 N25 N24 -92.6(7) . .
O6 Mn9 N25 N24 1.4(6) . .
N27 Mn9 N25 N24 178.3(8) . .
N54 Mn9 N25 N24 84.8(7) . .
N52 Mn9 N27 C57 -7.5(10) . .
O12 Mn9 N27 C57 65.0(10) . .
N25 Mn9 N27 C57 172.0(11) . .
O6 Mn9 N27 C57 176.6(9) . .
N54 Mn9 N27 C57 -79.8(10) . .
N52 Mn9 N27 C53 175.2(8) . .
O12 Mn9 N27 C53 -112.2(8) . .
N25 Mn9 N27 C53 -5.2(8) . .
O6 Mn9 N27 C53 -0.7(11) . .
N54 Mn9 N27 C53 103.0(8) . .
N30 Mn1 N28 C58 -178.9(9) . .
N3 Mn1 N28 C58 -16.2(9) . .
O1 Mn1 N28 C58 55.2(8) . .
O7 Mn1 N28 C58 164.3(7) . .
N1 Mn1 N28 C58 -87.5(8) . .
N30 Mn1 N28 C62 -1.6(6) . .
N3 Mn1 N28 C62 161.1(6) . .
O1 Mn1 N28 C62 -127.5(6) . .
O7 Mn1 N28 C62 -18.4(9) . .
N1 Mn1 N28 C62 89.8(6) . .
N3 Mn1 N30 C63 -84.0(16) . .
O1 Mn1 N30 C63 79.0(8) . .
O7 Mn1 N30 C63 170.6(8) . .
N28 Mn1 N30 C63 1.4(7) . .
N1 Mn1 N30 C63 -98.2(8) . .
N3 Mn1 N30 N31 95.8(16) . .
O1 Mn1 N30 N31 -101.3(9) . .
O7 Mn1 N30 N31 -9.6(8) . .
N28 Mn1 N30 N31 -178.9(9) . .
N1 Mn1 N30 N31 81.5(9) . .
C63 N30 N31 C64 -170.9(8) . .
Mn1 N30 N31 C64 9.4(12) . .
N12 Mn4 N32 C69 66(2) . .
O7 Mn4 N32 C69 180.0(7) . .
O3 Mn4 N32 C69 -89.8(6) . .
O8 Mn4 N32 C69 -7.3(5) . .
N10 Mn4 N32 C69 88.1(6) . .
N12 Mn4 N32 C65 -108.7(19) . .
O7 Mn4 N32 C65 5.7(5) . .
O3 Mn4 N32 C65 95.9(6) . .
O8 Mn4 N32 C65 178.4(6) . .
N10 Mn4 N32 C65 -86.2(6) . .
C70 N33 N34 C71 -176.1(7) . .
C70 N33 N34 Mn7 2.8(9) . .
N21 Mn7 N34 C71 6.8(19) . .
O5 Mn7 N34 C71 -91.4(6) . .
O8 Mn7 N34 C71 176.0(7) . .
N36 Mn7 N34 C71 -2.4(6) . .
N19 Mn7 N34 C71 92.7(6) . .
N21 Mn7 N34 N33 -172.0(12) . .
O5 Mn7 N34 N33 89.8(7) . .
O8 Mn7 N34 N33 -2.7(6) . .
N36 Mn7 N34 N33 178.9(7) . .
N19 Mn7 N34 N33 -86.1(7) . .
N21 Mn7 N36 C72 -175.8(5) . .
N34 Mn7 N36 C72 2.1(5) . .
O5 Mn7 N36 C72 111.9(5) . .
O8 Mn7 N36 C72 -0.3(8) . .
N19 Mn7 N36 C72 -103.1(5) . .
N21 Mn7 N36 C76 2.8(6) . .
N34 Mn7 N36 C76 -179.2(7) . .
O5 Mn7 N36 C76 -69.5(6) . .
O8 Mn7 N36 C76 178.3(6) . .
N19 Mn7 N36 C76 75.6(6) . .
N39 Mn2 N37 C77 176.6(8) . .
O9 Mn2 N37 C77 170.4(7) . .
N5 Mn2 N37 C77 -8.5(7) . .
O2 Mn2 N37 C77 63.7(7) . .
O1 Mn2 N37 C77 -82.5(7) . .
N39 Mn2 N37 C81 2.2(6) . .
O9 Mn2 N37 C81 -4.0(9) . .
N5 Mn2 N37 C81 177.1(6) . .
O2 Mn2 N37 C81 -110.7(6) . .
O1 Mn2 N37 C81 103.1(6) . .
O9 Mn2 N39 C82 176.1(9) . .
N5 Mn2 N39 C82 -28(3) . .
O2 Mn2 N39 C82 85.2(8) . .
O1 Mn2 N39 C82 -94.8(8) . .
N37 Mn2 N39 C82 0.2(7) . .
O9 Mn2 N39 N40 -6.5(7) . .
N5 Mn2 N39 N40 149.5(17) . .
O2 Mn2 N39 N40 -97.4(8) . .
O1 Mn2 N39 N40 82.6(8) . .
N37 Mn2 N39 N40 177.6(9) . .
C82 N39 N40 C83 -175.8(8) . .
Mn2 N39 N40 C83 6.5(11) . .
N14 Mn5 N41 C84 -28(13) . .
O10 Mn5 N41 C84 178.4(6) . .
O4 Mn5 N41 C84 87.9(6) . .
O9 Mn5 N41 C84 -1.2(5) . .
O3 Mn5 N41 C84 -91.3(6) . .
N14 Mn5 N41 C88 151(12) . .
O10 Mn5 N41 C88 -3.2(5) . .
O4 Mn5 N41 C88 -93.6(6) . .
O9 Mn5 N41 C88 177.3(6) . .
O3 Mn5 N41 C88 87.2(6) . .
C89 N42 N43 C90 -174.4(7) . .
C89 N42 N43 Mn8 3.3(10) . .
O5 Mn8 N43 C90 82.2(7) . .
O10 Mn8 N43 C90 173.3(7) . .
N23 Mn8 N43 C90 -55(2) . .
N45 Mn8 N43 C90 -1.8(6) . .
O6 Mn8 N43 C90 -99.6(6) . .
O5 Mn8 N43 N42 -95.3(7) . .
O10 Mn8 N43 N42 -4.2(7) . .
N23 Mn8 N43 N42 127.8(17) . .
N45 Mn8 N43 N42 -179.3(8) . .
O6 Mn8 N43 N42 82.9(7) . .
N43 Mn8 N45 C95 177.8(8) . .
O5 Mn8 N45 C95 62.9(7) . .
O10 Mn8 N45 C95 170.0(6) . .
N23 Mn8 N45 C95 -10.6(7) . .
O6 Mn8 N45 C95 -82.0(7) . .
N43 Mn8 N45 C91 1.6(5) . .
O5 Mn8 N45 C91 -113.3(5) . .
O10 Mn8 N45 C91 -6.2(9) . .
N23 Mn8 N45 C91 173.2(5) . .
O6 Mn8 N45 C91 101.9(5) . .
N7 Mn3 N46 C100 -171.9(6) . .
N48 Mn3 N46 C100 2.7(6) . .
O2 Mn3 N46 C100 116.0(6) . .
O11 Mn3 N46 C100 6.8(10) . .
N9 Mn3 N46 C100 -100.5(6) . .
N7 Mn3 N46 C96 6.8(7) . .
N48 Mn3 N46 C96 -178.6(8) . .
O2 Mn3 N46 C96 -65.3(7) . .
O11 Mn3 N46 C96 -174.5(6) . .
N9 Mn3 N46 C96 78.1(7) . .
N7 Mn3 N48 C101 18.1(17) . .
O2 Mn3 N48 C101 -86.4(7) . .
O11 Mn3 N48 C101 -178.9(8) . .
N9 Mn3 N48 C101 95.2(7) . .
N46 Mn3 N48 C101 -1.5(6) . .
N7 Mn3 N48 N49 -165.6(10) . .
O2 Mn3 N48 N49 89.9(8) . .
O11 Mn3 N48 N49 -2.6(7) . .
N9 Mn3 N48 N49 -88.5(8) . .
N46 Mn3 N48 N49 174.8(9) . .
C101 N48 N49 C102 177.7(8) . .
Mn3 N48 N49 C102 1.3(11) . .
N16 Mn6 N50 C103 46(2) . .
O12 Mn6 N50 C103 -179.3(7) . .
O4 Mn6 N50 C103 -88.1(6) . .
O11 Mn6 N50 C103 -5.6(6) . .
N18 Mn6 N50 C103 90.7(6) . .
N16 Mn6 N50 C107 -134.4(16) . .
O12 Mn6 N50 C107 0.4(5) . .
O4 Mn6 N50 C107 91.7(6) . .
O11 Mn6 N50 C107 174.2(6) . .
N18 Mn6 N50 C107 -89.6(6) . .
C108 N51 N52 C109 -168.4(7) . .
C108 N51 N52 Mn9 10.1(10) . .
O12 Mn9 N52 C109 167.8(8) . .
N25 Mn9 N52 C109 -100.4(15) . .
O6 Mn9 N52 C109 78.3(8) . .
N27 Mn9 N52 C109 -98.6(7) . .
N54 Mn9 N52 C109 0.1(6) . .
O12 Mn9 N52 N51 -10.7(7) . .
N25 Mn9 N52 N51 81.1(16) . .
O6 Mn9 N52 N51 -100.1(8) . .
N27 Mn9 N52 N51 82.9(8) . .
N54 Mn9 N52 N51 -178.4(8) . .
N52 Mn9 N54 C110 -3.2(5) . .
O12 Mn9 N54 C110 -22.5(9) . .
N25 Mn9 N54 C110 161.6(5) . .
O6 Mn9 N54 C110 -128.9(6) . .
N27 Mn9 N54 C110 88.4(6) . .
N52 Mn9 N54 C114 177.8(7) . .
O12 Mn9 N54 C114 158.5(6) . .
N25 Mn9 N54 C114 -17.4(7) . .
O6 Mn9 N54 C114 52.1(6) . .
N27 Mn9 N54 C114 -90.7(7) . .
C5 N1 C1 C2 -2.0(19) . .
Mn1 N1 C1 C2 174.8(10) . .
N1 C1 C2 C3 5(2) . .
C1 C2 C3 C4 -3(2) . .
C2 C3 C4 C5 -2(2) . .
C1 N1 C5 C4 -3.0(17) . .
Mn1 N1 C5 C4 180.0(9) . .
C1 N1 C5 C6 -177.2(10) . .
Mn1 N1 C5 C6 5.7(13) . .
C3 C4 C5 N1 5(2) . .
C3 C4 C5 C6 178.5(14) . .
N4 N3 C6 N2 -4.4(18) . .
Mn1 N3 C6 N2 178.2(9) . .
N4 N3 C6 C5 179.6(9) . .
Mn1 N3 C6 C5 2.2(15) . .
N1 C5 C6 N3 -5.2(15) . .
C4 C5 C6 N3 -178.9(12) . .
N1 C5 C6 N2 178.6(11) . .
C4 C5 C6 N2 5(2) . .
N3 N4 C7 O1 -1.6(16) . .
N3 N4 C7 C8 178.5(9) . .
Mn1 O1 C7 N4 4.1(14) . .
Mn2 O1 C7 N4 -174.4(9) . .
Mn1 O1 C7 C8 -176.0(7) . .
Mn2 O1 C7 C8 5.4(12) . .
C12 N5 C8 C9 1.8(18) . .
Mn2 N5 C8 C9 173.4(10) . .
C12 N5 C8 C7 178.8(9) . .
Mn2 N5 C8 C7 -9.6(13) . .
N4 C7 C8 N5 -177.6(10) . .
O1 C7 C8 N5 2.6(14) . .
N4 C7 C8 C9 -0.6(18) . .
O1 C7 C8 C9 179.6(11) . .
N5 C8 C9 C10 -3(2) . .
C7 C8 C9 C10 179.8(12) . .
C8 C9 C10 C11 3(2) . .
C9 C10 C11 C12 -1(2) . .
C10 C11 C12 N5 -0.3(19) . .
C10 C11 C12 C13 -178.8(12) . .
C8 N5 C12 C11 0.2(17) . .
Mn2 N5 C12 C11 -171.2(9) . .
C8 N5 C12 C13 178.9(10) . .
Mn2 N5 C12 C13 7.5(12) . .
Mn3 O2 C13 N6 11.2(14) . .
Mn2 O2 C13 N6 -179.7(9) . .
Mn3 O2 C13 C12 -168.0(7) . .
Mn2 O2 C13 C12 1.1(12) . .
N7 N6 C13 O2 -1.4(15) . .
N7 N6 C13 C12 177.8(9) . .
C11 C12 C13 O2 173.2(11) . .
N5 C12 C13 O2 -5.4(14) . .
C11 C12 C13 N6 -6.0(17) . .
N5 C12 C13 N6 175.3(10) . .
N6 N7 C14 N8 -3.2(17) . .
Mn3 N7 C14 N8 179.3(9) . .
N6 N7 C14 C15 177.9(9) . .
Mn3 N7 C14 C15 0.4(14) . .
C19 N9 C15 C16 0.8(18) . .
Mn3 N9 C15 C16 176.5(10) . .
C19 N9 C15 C14 177.2(10) . .
Mn3 N9 C15 C14 -7.2(12) . .
N7 C14 C15 N9 4.6(15) . .
N8 C14 C15 N9 -174.3(11) . .
N7 C14 C15 C16 -179.0(11) . .
N8 C14 C15 C16 2.1(18) . .
N9 C15 C16 C17 1(2) . .
C14 C15 C16 C17 -174.8(12) . .
C15 C16 C17 C18 -1(2) . .
C16 C17 C18 C19 -1(2) . .
C15 N9 C19 C18 -3.2(18) . .
Mn3 N9 C19 C18 -178.5(9) . .
C17 C18 C19 N9 3(2) . .
C24 N10 C20 C21 -1(2) . .
Mn4 N10 C20 C21 168.6(10) . .
N10 C20 C21 C22 -2(2) . .
C20 C21 C22 C23 1(2) . .
C21 C22 C23 C24 2(2) . .
C20 N10 C24 C23 4.3(17) . .
Mn4 N10 C24 C23 -166.6(9) . .
C20 N10 C24 C25 -179.7(11) . .
Mn4 N10 C24 C25 9.4(12) . .
C22 C23 C24 N10 -4.6(19) . .
C22 C23 C24 C25 179.8(12) . .
N13 N12 C25 N11 -1.4(16) . .
Mn4 N12 C25 N11 -178.0(8) . .
N13 N12 C25 C24 179.6(9) . .
Mn4 N12 C25 C24 2.9(13) . .
N10 C24 C25 N12 -8.2(14) . .
C23 C24 C25 N12 167.7(11) . .
N10 C24 C25 N11 172.7(10) . .
C23 C24 C25 N11 -11.4(18) . .
N12 N13 C26 O3 0.0(15) . .
N12 N13 C26 C27 -179.1(9) . .
Mn4 O3 C26 N13 4.6(13) . .
Mn5 O3 C26 N13 -172.6(8) . .
Mn4 O3 C26 C27 -176.2(7) . .
Mn5 O3 C26 C27 6.5(12) . .
C31 N14 C27 C28 1.7(16) . .
Mn5 N14 C27 C28 179.6(9) . .
C31 N14 C27 C26 179.0(9) . .
Mn5 N14 C27 C26 -3.2(11) . .
N13 C26 C27 C28 -5.9(17) . .
O3 C26 C27 C28 174.9(11) . .
N13 C26 C27 N14 176.9(9) . .
O3 C26 C27 N14 -2.3(13) . .
N14 C27 C28 C29 -3.0(17) . .
C26 C27 C28 C29 -179.8(11) . .
C27 C28 C29 C30 3.2(19) . .
C28 C29 C30 C31 -2.2(19) . .
C27 N14 C31 C30 -0.5(15) . .
Mn5 N14 C31 C30 -178.4(8) . .
C27 N14 C31 C32 177.4(8) . .
Mn5 N14 C31 C32 -0.4(11) . .
C29 C30 C31 N14 0.8(17) . .
C29 C30 C31 C32 -176.9(11) . .
N16 N15 C32 O4 -2.7(14) . .
N16 N15 C32 C31 178.6(8) . .
Mn6 O4 C32 N15 7.0(13) . .
Mn5 O4 C32 N15 -172.6(8) . .
Mn6 O4 C32 C31 -174.2(6) . .
Mn5 O4 C32 C31 6.1(11) . .
N14 C31 C32 N15 175.2(9) . .
C30 C31 C32 N15 -6.9(16) . .
N14 C31 C32 O4 -3.7(13) . .
C30 C31 C32 O4 174.2(10) . .
N15 N16 C33 N17 -0.4(16) . .
Mn6 N16 C33 N17 175.6(8) . .
N15 N16 C33 C34 178.1(9) . .
Mn6 N16 C33 C34 -5.9(14) . .
C38 N18 C34 C35 3.0(18) . .
Mn6 N18 C34 C35 -174.3(9) . .
C38 N18 C34 C33 178.4(11) . .
Mn6 N18 C34 C33 1.1(13) . .
N16 C33 C34 N18 2.7(15) . .
N17 C33 C34 N18 -178.8(11) . .
N16 C33 C34 C35 178.2(11) . .
N17 C33 C34 C35 -3.3(18) . .
N18 C34 C35 C36 -1.0(18) . .
C33 C34 C35 C36 -176.0(11) . .
C34 C35 C36 C37 -4(2) . .
C35 C36 C37 C38 6(2) . .
C34 N18 C38 C37 0(2) . .
Mn6 N18 C38 C37 176.8(11) . .
C36 C37 C38 N18 -4(2) . .
C43 N19 C39 C40 1.1(17) . .
Mn7 N19 C39 C40 -174.5(9) . .
N19 C39 C40 C41 0(2) . .
C39 C40 C41 C42 -2(2) . .
C40 C41 C42 C43 2(2) . .
C39 N19 C43 C42 -0.5(17) . .
Mn7 N19 C43 C42 175.6(10) . .
C39 N19 C43 C44 176.5(10) . .
Mn7 N19 C43 C44 -7.5(12) . .
C41 C42 C43 N19 -1(2) . .
C41 C42 C43 C44 -178.0(13) . .
N22 N21 C44 N20 -2.8(17) . .
Mn7 N21 C44 N20 178.7(9) . .
N22 N21 C44 C43 -178.9(9) . .
Mn7 N21 C44 C43 2.6(13) . .
N19 C43 C44 N21 3.6(14) . .
C42 C43 C44 N21 -179.5(12) . .
N19 C43 C44 N20 -172.6(11) . .
C42 C43 C44 N20 4.3(18) . .
Mn8 O5 C45 N22 -178.5(8) . .
Mn7 O5 C45 N22 8.0(13) . .
Mn8 O5 C45 C46 1.1(11) . .
Mn7 O5 C45 C46 -172.3(6) . .
N21 N22 C45 O5 -0.2(15) . .
N21 N22 C45 C46 -179.8(8) . .
C50 N23 C46 C47 0.5(15) . .
Mn8 N23 C46 C47 -178.1(8) . .
C50 N23 C46 C45 -177.6(9) . .
Mn8 N23 C46 C45 3.8(11) . .
O5 C45 C46 N23 -3.3(13) . .
N22 C45 C46 N23 176.4(9) . .
O5 C45 C46 C47 178.7(10) . .
N22 C45 C46 C47 -1.6(15) . .
N23 C46 C47 C48 1.1(17) . .
C45 C46 C47 C48 179.0(11) . .
C46 C47 C48 C49 -1.4(19) . .
C47 C48 C49 C50 0.0(19) . .
C46 N23 C50 C49 -1.9(16) . .
Mn8 N23 C50 C49 176.7(8) . .
C46 N23 C50 C51 177.4(9) . .
Mn8 N23 C50 C51 -4.1(11) . .
C48 C49 C50 N23 1.6(18) . .
C48 C49 C50 C51 -177.5(11) . .
Mn9 O6 C51 N24 2.6(13) . .
Mn8 O6 C51 N24 -175.2(8) . .
Mn9 O6 C51 C50 -175.5(7) . .
Mn8 O6 C51 C50 6.8(12) . .
N25 N24 C51 O6 -1.3(15) . .
N25 N24 C51 C50 176.8(9) . .
N23 C50 C51 O6 -2.0(14) . .
C49 C50 C51 O6 177.2(11) . .
N23 C50 C51 N24 179.9(9) . .
C49 C50 C51 N24 -1.0(17) . .
N24 N25 C52 N26 4.1(17) . .
Mn9 N25 C52 N26 174.9(9) . .
N24 N25 C52 C53 -178.3(9) . .
Mn9 N25 C52 C53 -7.5(13) . .
C57 N27 C53 C54 0.2(17) . .
Mn9 N27 C53 C54 177.6(9) . .
C57 N27 C53 C52 -173.8(11) . .
Mn9 N27 C53 C52 3.6(13) . .
N25 C52 C53 C54 -171.4(11) . .
N26 C52 C53 C54 6.5(18) . .
N25 C52 C53 N27 2.1(15) . .
N26 C52 C53 N27 180.0(10) . .
N27 C53 C54 C55 1(2) . .
C52 C53 C54 C55 174.6(13) . .
C53 C54 C55 C56 -1(2) . .
C54 C55 C56 C57 -1(2) . .
C53 N27 C57 C56 -3(2) . .
Mn9 N27 C57 C56 -179.7(10) . .
C55 C56 C57 N27 3(2) . .
C62 N28 C58 C59 -1.1(16) . .
Mn1 N28 C58 C59 176.1(10) . .
N28 C58 C59 C60 2(2) . .
C58 C59 C60 C61 -2(3) . .
C59 C60 C61 C62 1(3) . .
C58 N28 C62 C61 -0.4(17) . .
Mn1 N28 C62 C61 -178.0(12) . .
C58 N28 C62 C63 179.5(10) . .
Mn1 N28 C62 C63 1.9(12) . .
C60 C61 C62 N28 0(2) . .
C60 C61 C62 C63 -179.5(16) . .
N31 N30 C63 N29 1.1(13) . .
Mn1 N30 C63 N29 -179.2(8) . .
N31 N30 C63 C62 179.4(8) . .
Mn1 N30 C63 C62 -0.8(13) . .
N28 C62 C63 N30 -0.8(15) . .
C61 C62 C63 N30 179.0(13) . .
N28 C62 C63 N29 177.6(9) . .
C61 C62 C63 N29 -3(2) . .
N30 N31 C64 O7 -1.5(11) . .
N30 N31 C64 C65 179.5(8) . .
Mn4 O7 C64 N31 -179.6(7) . .
Mn1 O7 C64 N31 -6.4(11) . .
Mn4 O7 C64 C65 -0.6(11) . .
Mn1 O7 C64 C65 172.7(7) . .
C69 N32 C65 C66 -0.6(14) . .
Mn4 N32 C65 C66 174.0(9) . .
C69 N32 C65 C64 177.8(8) . .
Mn4 N32 C65 C64 -7.6(10) . .
N31 C64 C65 N32 -175.6(7) . .
O7 C64 C65 N32 5.3(13) . .
N31 C64 C65 C66 2.7(17) . .
O7 C64 C65 C66 -176.3(10) . .
N32 C65 C66 C67 2.1(19) . .
C64 C65 C66 C67 -176.1(13) . .
C65 C66 C67 C68 -5(2) . .
C66 C67 C68 C69 5(2) . .
C65 N32 C69 C68 1.5(14) . .
Mn4 N32 C69 C68 -172.8(9) . .
C65 N32 C69 C70 -179.4(7) . .
Mn4 N32 C69 C70 6.3(9) . .
C67 C68 C69 N32 -3.8(19) . .
C67 C68 C69 C70 177.3(12) . .
N34 N33 C70 O8 -0.5(10) . .
N34 N33 C70 C69 -180.0(6) . .
Mn7 O8 C70 N33 -1.9(10) . .
Mn4 O8 C70 N33 173.8(6) . .
Mn7 O8 C70 C69 177.6(6) . .
Mn4 O8 C70 C69 -6.7(9) . .
N32 C69 C70 N33 -179.8(7) . .
C68 C69 C70 N33 -0.7(16) . .
N32 C69 C70 O8 0.7(11) . .
C68 C69 C70 O8 179.7(11) . .
N33 N34 C71 N35 0.4(11) . .
Mn7 N34 C71 N35 -178.4(6) . .
N33 N34 C71 C72 -179.1(6) . .
Mn7 N34 C71 C72 2.2(10) . .
C76 N36 C72 C73 1.5(12) . .
Mn7 N36 C72 C73 -179.7(8) . .
C76 N36 C72 C71 179.3(8) . .
Mn7 N36 C72 C71 -1.8(9) . .
N34 C71 C72 N36 0.0(11) . .
N35 C71 C72 N36 -179.5(7) . .
N34 C71 C72 C73 177.9(9) . .
N35 C71 C72 C73 -1.6(15) . .
N36 C72 C73 C74 -3.7(16) . .
C71 C72 C73 C74 178.5(10) . .
C72 C73 C74 C75 4.8(18) . .
C73 C74 C75 C76 -3.6(18) . .
C72 N36 C76 C75 -0.2(13) . .
Mn7 N36 C76 C75 -178.9(8) . .
C74 C75 C76 N36 1.4(18) . .
C81 N37 C77 C78 -1.8(16) . .
Mn2 N37 C77 C78 -176.2(10) . .
N37 C77 C78 C79 1(2) . .
C77 C78 C79 C80 2(2) . .
C78 C79 C80 C81 -5(3) . .
C79 C80 C81 N37 4(2) . .
C79 C80 C81 C82 -178.5(14) . .
C77 N37 C81 C80 -0.5(15) . .
Mn2 N37 C81 C80 174.3(10) . .
C77 N37 C81 C82 -178.6(9) . .
Mn2 N37 C81 C82 -3.8(11) . .
N40 N39 C82 N38 2.8(13) . .
Mn2 N39 C82 N38 -179.8(8) . .
N40 N39 C82 C81 -179.6(7) . .
Mn2 N39 C82 C81 -2.2(13) . .
C80 C81 C82 N39 -174.1(12) . .
N37 C81 C82 N39 3.8(14) . .
C80 C81 C82 N38 4(2) . .
N37 C81 C82 N38 -178.4(8) . .
N39 N40 C83 O9 -1.4(11) . .
N39 N40 C83 C84 -178.4(7) . .
Mn2 O9 C83 N40 -4.2(11) . .
Mn5 O9 C83 N40 173.9(7) . .
Mn2 O9 C83 C84 172.9(6) . .
Mn5 O9 C83 C84 -9.1(10) . .
C88 N41 C84 C85 -2.0(13) . .
Mn5 N41 C84 C85 176.5(8) . .
C88 N41 C84 C83 178.7(7) . .
Mn5 N41 C84 C83 -2.7(10) . .
N40 C83 C84 N41 -175.1(7) . .
O9 C83 C84 N41 7.6(12) . .
N40 C83 C84 C85 5.7(16) . .
O9 C83 C84 C85 -171.6(10) . .
N41 C84 C85 C86 2.5(18) . .
C83 C84 C85 C86 -178.3(11) . .
C84 C85 C86 C87 -2(2) . .
C85 C86 C87 C88 2(2) . .
C84 N41 C88 C87 1.3(13) . .
Mn5 N41 C88 C87 -177.2(8) . .
C84 N41 C88 C89 -179.7(7) . .
Mn5 N41 C88 C89 1.8(9) . .
C86 C87 C88 N41 -1.1(17) . .
C86 C87 C88 C89 -180.0(11) . .
Mn8 O10 C89 N42 -4.5(10) . .
Mn5 O10 C89 N42 174.2(6) . .
Mn8 O10 C89 C88 176.5(6) . .
Mn5 O10 C89 C88 -4.9(9) . .
N43 N42 C89 O10 1.0(10) . .
N43 N42 C89 C88 -179.9(6) . .
N41 C88 C89 O10 2.0(11) . .
C87 C88 C89 O10 -179.0(10) . .
N41 C88 C89 N42 -177.1(7) . .
C87 C88 C89 N42 1.9(15) . .
N42 N43 C90 N44 1.4(10) . .
Mn8 N43 C90 N44 -176.2(6) . .
N42 N43 C90 C91 179.3(6) . .
Mn8 N43 C90 C91 1.7(11) . .
C95 N45 C91 C92 -1.5(13) . .
Mn8 N45 C91 C92 175.1(8) . .
C95 N45 C91 C90 -177.9(8) . .
Mn8 N45 C91 C90 -1.3(9) . .
N43 C90 C91 N45 -0.1(12) . .
N44 C90 C91 N45 177.9(7) . .
N43 C90 C91 C92 -176.5(9) . .
N44 C90 C91 C92 1.4(16) . .
N45 C91 C92 C93 0.5(16) . .
C90 C91 C92 C93 176.7(10) . .
C91 C92 C93 C94 0.5(18) . .
C92 C93 C94 C95 -0.5(19) . .
C91 N45 C95 C94 1.5(14) . .
Mn8 N45 C95 C94 -174.6(8) . .
C93 C94 C95 N45 -0.5(18) . .
C100 N46 C96 C97 -0.1(16) . .
Mn3 N46 C96 C97 -178.7(10) . .
N46 C96 C97 C98 1(2) . .
C96 C97 C98 C99 -1(2) . .
C97 C98 C99 C100 0(2) . .
C96 N46 C100 C99 -0.9(15) . .
Mn3 N46 C100 C99 177.8(9) . .
C96 N46 C100 C101 177.8(9) . .
Mn3 N46 C100 C101 -3.5(12) . .
C98 C99 C100 N46 0.9(19) . .
C98 C99 C100 C101 -177.7(12) . .
N49 N48 C101 N47 1.1(13) . .
Mn3 N48 C101 N47 177.3(7) . .
N49 N48 C101 C100 -175.9(7) . .
Mn3 N48 C101 C100 0.3(12) . .
N46 C100 C101 N48 2.2(15) . .
C99 C100 C101 N48 -179.2(11) . .
N46 C100 C101 N47 -174.8(8) . .
C99 C100 C101 N47 3.8(18) . .
Mn3 O11 C102 N49 -4.6(12) . .
Mn6 O11 C102 N49 170.9(7) . .
Mn3 O11 C102 C103 175.5(7) . .
Mn6 O11 C102 C103 -9.0(11) . .
N48 N49 C102 O11 2.2(11) . .
N48 N49 C102 C103 -177.9(8) . .
C107 N50 C103 C104 1.0(15) . .
Mn6 N50 C103 C104 -179.2(9) . .
C107 N50 C103 C102 -176.7(8) . .
Mn6 N50 C103 C102 3.0(11) . .
O11 C102 C103 N50 4.1(14) . .
N49 C102 C103 N50 -175.8(8) . .
O11 C102 C103 C104 -173.6(11) . .
N49 C102 C103 C104 6.5(18) . .
N50 C103 C104 C105 1(2) . .
C102 C103 C104 C105 178.6(13) . .
C103 C104 C105 C106 -2(2) . .
C104 C105 C106 C107 0(2) . .
C105 C106 C107 N50 2.2(18) . .
C105 C106 C107 C108 -179.6(13) . .
C103 N50 C107 C106 -2.7(14) . .
Mn6 N50 C107 C106 177.5(8) . .
C103 N50 C107 C108 178.8(8) . .
Mn6 N50 C107 C108 -1.0(10) . .
N52 N51 C108 O12 -1.2(10) . .
N52 N51 C108 C107 179.2(7) . .
Mn6 O12 C108 N51 179.5(6) . .
Mn9 O12 C108 N51 -7.6(10) . .
Mn6 O12 C108 C107 -0.9(10) . .
Mn9 O12 C108 C107 172.0(7) . .
C106 C107 C108 N51 2.5(17) . .
N50 C107 C108 N51 -179.1(7) . .
C106 C107 C108 O12 -177.2(10) . .
N50 C107 C108 O12 1.2(12) . .
N51 N52 C109 N53 0.6(12) . .
Mn9 N52 C109 N53 -177.8(6) . .
N51 N52 C109 C110 -178.8(6) . .
Mn9 N52 C109 C110 2.8(11) . .
C114 N54 C110 C111 2.2(14) . .
Mn9 N54 C110 C111 -176.8(9) . .
C114 N54 C110 C109 -175.4(8) . .
Mn9 N54 C110 C109 5.5(10) . .
N52 C109 C110 N54 -5.5(13) . .
N53 C109 C110 N54 175.0(7) . .
N52 C109 C110 C111 176.8(10) . .
N53 C109 C110 C111 -2.6(16) . .
N54 C110 C111 C112 0.4(18) . .
C109 C110 C111 C112 177.9(11) . .
C110 C111 C112 C113 -2.1(19) . .
C111 C112 C113 C114 1(2) . .
C110 N54 C114 C113 -3.1(14) . .
Mn9 N54 C114 C113 175.9(8) . .
C112 C113 C114 N54 1.4(19) . .
O23 Cl1 O20 O23 -110.7(3) . 2_755
O21 Cl1 O20 O23 126.9(3) . 2_755
O21 Cl1 O20 O23 121.0(7) 2_755 2_755
O22 Cl1 O20 O23 10.3(3) . 2_755
O22 Cl1 O20 O23 -124.21(18) 2_755 2_755
O20 Cl1 O20 O23 -56(7) 2_755 2_755
O23 Cl1 O20 O22 13.55(14) . 2_755
O23 Cl1 O20 O22 124.21(18) 2_755 2_755
O21 Cl1 O20 O22 -108.91(14) . 2_755
O21 Cl1 O20 O22 -114.8(8) 2_755 2_755
O22 Cl1 O20 O22 134.46(14) . 2_755
O20 Cl1 O20 O22 68(7) 2_755 2_755
O23 Cl1 O21 O21 -129(2) . 2_755
O23 Cl1 O21 O21 64(2) 2_755 2_755
O22 Cl1 O21 O21 98(2) . 2_755
O22 Cl1 O21 O21 -92(2) 2_755 2_755
O20 Cl1 O21 O21 166(2) 2_755 2_755
O20 Cl1 O21 O21 -15(2) . 2_755
O23 Cl1 O22 O23 96.6(5) . 2_755
O21 Cl1 O22 O23 -129.9(5) . 2_755
O21 Cl1 O22 O23 -104.3(5) 2_755 2_755
O22 Cl1 O22 O23 62.9(13) 2_755 2_755
O20 Cl1 O22 O23 156.4(7) 2_755 2_755
O20 Cl1 O22 O23 -17.4(5) . 2_755
O23 Cl1 O22 O20 -59.8(3) . 2_755
O23 Cl1 O22 O20 -156.4(7) 2_755 2_755
O21 Cl1 O22 O20 73.7(3) . 2_755
O21 Cl1 O22 O20 99.3(8) 2_755 2_755
O22 Cl1 O22 O20 -93.6(8) 2_755 2_755
O20 Cl1 O22 O20 -173.8(3) . 2_755
O23 Cl1 O23 O22 -99.4(6) 2_755 2_755
O21 Cl1 O23 O22 91.6(7) . 2_755
O21 Cl1 O23 O22 67.8(12) 2_755 2_755
O22 Cl1 O23 O22 -137.4(7) . 2_755
O20 Cl1 O23 O22 162.3(4) 2_755 2_755
O20 Cl1 O23 O22 -23.2(7) . 2_755
O23 Cl1 O23 O20 98.2(5) 2_755 2_755
O21 Cl1 O23 O20 -70.8(5) . 2_755
O21 Cl1 O23 O20 -94.6(10) 2_755 2_755
O22 Cl1 O23 O20 60.2(5) . 2_755
O22 Cl1 O23 O20 -162.3(4) 2_755 2_755
O20 Cl1 O23 O20 174.4(5) . 2_755
