#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519749.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_1519749
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C86H78Mn5N46, 10(ClO4)
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1069
_journal_year                    2005
_chemical_formula_sum            'C86 H78 Cl10 Mn5 N46 O40'
_chemical_formula_weight         3025.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.305(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.706(5)
_cell_length_b                   12.9009(15)
_cell_length_c                   41.680(4)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     14702(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.388
_diffrn_measured_fraction_theta_max 0.388
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            27813
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Dark Orange'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             6124
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.149
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2101
_refine_ls_number_reflns         13059
_refine_ls_number_restraints     3944
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.2093
_refine_ls_R_factor_gt           0.1350
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_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          0.3572
_refine_ls_wR_factor_ref         0.3912
_reflns_number_gt                5745
_reflns_number_total             13059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1069.cif
_cod_data_source_block           2005src0319sq
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1069)

More at:
http://ecrystals.chem.soton.ac.uk/1069/
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519749
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.55189(10) 0.96856(18) 0.23007(5) 0.0453(9) Uani 1 1 d . . .
Mn2 Mn 0.61903(10) 0.93988(17) 0.13719(5) 0.0427(9) Uani 1 1 d . . .
Mn3 Mn 0.70162(10) 0.90969(18) 0.04988(6) 0.0456(9) Uani 1 1 d . . .
Mn4 Mn 0.79194(11) 0.87208(19) -0.03404(6) 0.0504(9) Uani 1 1 d . . .
Mn5 Mn 0.88827(11) 0.8193(2) -0.10972(6) 0.0599(10) Uani 1 1 d . . .
C1 C 0.5811(6) 0.8858(12) 0.3031(3) 0.054(4) Uani 1 1 d DU . .
H1 H 0.6063 0.9361 0.3039 0.065 Uiso 1 1 calc R . .
C2 C 0.5765(7) 0.8279(13) 0.3313(3) 0.068(4) Uani 1 1 d DU . .
H2 H 0.5980 0.8390 0.3512 0.082 Uiso 1 1 calc R . .
C3 C 0.5423(7) 0.7600(14) 0.3291(4) 0.077(4) Uani 1 1 d DU . .
H3 H 0.5397 0.7184 0.3475 0.092 Uiso 1 1 calc R . .
C4 C 0.5097(6) 0.7452(13) 0.3015(3) 0.073(4) Uani 1 1 d DU . .
H4 H 0.4840 0.6960 0.3009 0.087 Uiso 1 1 calc R . .
C5 C 0.5145(7) 0.8027(13) 0.2744(3) 0.061(3) Uani 1 1 d DU . .
C6 C 0.4848(6) 0.7828(12) 0.2401(3) 0.053(3) Uani 1 1 d DU . .
C7 C 0.4485(6) 0.7114(13) 0.2330(3) 0.060(4) Uani 1 1 d DU . .
H7 H 0.4416 0.6653 0.2495 0.072 Uiso 1 1 calc R . .
C8 C 0.4230(6) 0.7054(13) 0.2038(3) 0.069(4) Uani 1 1 d DU . .
H8 H 0.3946 0.6631 0.2000 0.083 Uiso 1 1 calc R . .
C9 C 0.4375(6) 0.7613(13) 0.1783(4) 0.066(4) Uani 1 1 d DU . .
H9 H 0.4223 0.7511 0.1565 0.079 Uiso 1 1 calc R . .
C10 C 0.4755(6) 0.8331(12) 0.1864(3) 0.050(3) Uani 1 1 d DU . .
C11 C 0.4971(6) 0.8983(12) 0.1626(3) 0.052(4) Uani 1 1 d DU . .
C12 C 0.5603(5) 1.1225(11) 0.1642(3) 0.041(3) Uani 1 1 d DU . .
C13 C 0.6034(5) 1.1717(10) 0.1518(3) 0.038(3) Uani 1 1 d DU . .
C14 C 0.6127(5) 1.2746(9) 0.1533(3) 0.041(4) Uani 1 1 d DU . .
H14 H 0.5892 1.3198 0.1601 0.050 Uiso 1 1 calc R . .
C15 C 0.6539(5) 1.3151(10) 0.1455(4) 0.049(4) Uani 1 1 d DU . .
H15 H 0.6597 1.3876 0.1467 0.059 Uiso 1 1 calc R . .
C16 C 0.6883(5) 1.2466(9) 0.1354(3) 0.044(4) Uani 1 1 d DU . .
H16 H 0.7179 1.2723 0.1297 0.053 Uiso 1 1 calc R . .
C17 C 0.6783(5) 1.1427(10) 0.1340(3) 0.039(3) Uani 1 1 d DU . .
C18 C 0.7095(6) 1.0592(10) 0.1227(3) 0.038(3) Uani 1 1 d DU . .
C19 C 0.7213(6) 0.8010(10) 0.1191(3) 0.043(3) Uani 1 1 d DU . .
C20 C 0.7235(7) 0.7181(10) 0.0939(3) 0.050(3) Uani 1 1 d DU . .
C21 C 0.7316(6) 0.6138(9) 0.1041(3) 0.054(4) Uani 1 1 d DU . .
H21 H 0.7382 0.5938 0.1263 0.065 Uiso 1 1 calc R . .
C22 C 0.7292(7) 0.5445(11) 0.0789(3) 0.064(4) Uani 1 1 d DU . .
H22 H 0.7317 0.4727 0.0840 0.077 Uiso 1 1 calc R . .
C23 C 0.7232(7) 0.5731(10) 0.0468(3) 0.059(4) Uani 1 1 d DU . .
H23 H 0.7236 0.5229 0.0302 0.070 Uiso 1 1 calc R . .
C24 C 0.7167(6) 0.6761(10) 0.0395(3) 0.047(3) Uani 1 1 d DU . .
C25 C 0.7098(6) 0.7172(10) 0.0057(3) 0.050(3) Uani 1 1 d DU . .
C26 C 0.6832(6) 0.9345(12) -0.0378(3) 0.042(4) Uani 1 1 d DU . .
C27 C 0.6994(6) 0.9988(11) -0.0636(3) 0.044(3) Uani 1 1 d DU . .
C28 C 0.6701(6) 1.0687(11) -0.0835(3) 0.044(4) Uani 1 1 d DU . .
H28 H 0.6362 1.0771 -0.0833 0.053 Uiso 1 1 calc R . .
C29 C 0.6954(6) 1.1243(12) -0.1037(3) 0.046(4) Uani 1 1 d DU . .
H29 H 0.6779 1.1756 -0.1172 0.055 Uiso 1 1 calc R . .
C30 C 0.7422(5) 1.1116(12) -0.1056(4) 0.048(4) Uani 1 1 d DU . .
H30 H 0.7571 1.1510 -0.1206 0.058 Uiso 1 1 calc R . .
C31 C 0.7681(5) 1.0431(11) -0.0862(3) 0.042(3) Uani 1 1 d DU . .
C32 C 0.8204(5) 1.0203(11) -0.0866(3) 0.044(3) Uani 1 1 d DU . .
C33 C 0.9194(6) 0.9081(12) -0.0423(4) 0.049(4) Uani 1 1 d DU . .
C34 C 0.9612(6) 0.8398(12) -0.0451(4) 0.054(3) Uani 1 1 d DU . .
C35 C 1.0027(6) 0.8253(13) -0.0226(4) 0.059(4) Uani 1 1 d DU . .
H35 H 1.0083 0.8645 -0.0030 0.071 Uiso 1 1 calc R . .
C36 C 1.0367(6) 0.7506(13) -0.0294(4) 0.062(4) Uani 1 1 d DU . .
H36 H 1.0674 0.7433 -0.0157 0.074 Uiso 1 1 calc R . .
C37 C 1.0250(6) 0.6908(13) -0.0552(4) 0.065(4) Uani 1 1 d DU . .
H37 H 1.0471 0.6384 -0.0597 0.078 Uiso 1 1 calc R . .
C38 C 0.9809(6) 0.7040(14) -0.0757(4) 0.072(4) Uani 1 1 d DU . .
C39 C 0.9698(7) 0.6493(15) -0.1085(4) 0.087(4) Uani 1 1 d DU . .
C40 C 0.9964(7) 0.5654(15) -0.1169(4) 0.102(5) Uani 1 1 d DU . .
H40 H 1.0235 0.5384 -0.1024 0.122 Uiso 1 1 calc R . .
C41 C 0.9820(8) 0.5243(17) -0.1462(5) 0.116(5) Uani 1 1 d DU . .
H41 H 1.0002 0.4680 -0.1528 0.139 Uiso 1 1 calc R . .
C42 C 0.9423(8) 0.5590(18) -0.1674(5) 0.118(5) Uani 1 1 d DU . .
H42 H 0.9339 0.5323 -0.1888 0.141 Uiso 1 1 calc R . .
C43 C 0.9147(8) 0.6383(17) -0.1549(5) 0.110(5) Uani 1 1 d DU . .
H43 H 0.8839 0.6578 -0.1669 0.133 Uiso 1 1 calc R . .
N1 N 0.5515(5) 0.8709(10) 0.2763(2) 0.051(3) Uani 1 1 d DU . .
N2 N 0.4968(5) 0.8441(9) 0.2177(3) 0.051(3) Uani 1 1 d DU . .
N3 N 0.4857(5) 0.8737(10) 0.1312(3) 0.060(4) Uani 1 1 d DU . .
H3A H 0.4965 0.9121 0.1164 0.072 Uiso 1 1 calc R . .
H3B H 0.4674 0.8190 0.1253 0.072 Uiso 1 1 calc R . .
N4 N 0.5229(5) 0.9740(9) 0.1757(2) 0.044(3) Uani 1 1 d DU . .
N5 N 0.5534(4) 1.0224(8) 0.1555(3) 0.048(3) Uani 1 1 d DU . .
N6 N 0.5328(4) 1.1774(8) 0.1804(2) 0.036(4) Uani 1 1 d DU . .
H6A H 0.5070 1.1491 0.1867 0.043 Uiso 1 1 calc R . .
H6B H 0.5401 1.2426 0.1851 0.043 Uiso 1 1 calc R . .
N7 N 0.6351(4) 1.1086(8) 0.1423(3) 0.042(3) Uani 1 1 d DU . .
N8 N 0.7471(4) 1.0885(8) 0.1094(3) 0.045(4) Uani 1 1 d DU . .
H8A H 0.7639 1.0423 0.1002 0.054 Uiso 1 1 calc R . .
H8B H 0.7555 1.1542 0.1096 0.054 Uiso 1 1 calc R . .
N9 N 0.6932(4) 0.9644(8) 0.1239(3) 0.040(3) Uani 1 1 d DU . .
N10 N 0.7173(5) 0.8938(8) 0.1060(2) 0.038(3) Uani 1 1 d DU . .
N11 N 0.7176(5) 0.7794(8) 0.1489(2) 0.052(4) Uani 1 1 d DU . .
H11A H 0.7120 0.8291 0.1623 0.062 Uiso 1 1 calc R . .
H11B H 0.7208 0.7149 0.1558 0.062 Uiso 1 1 calc R . .
N12 N 0.7173(5) 0.7437(8) 0.0636(3) 0.050(3) Uani 1 1 d DU . .
N13 N 0.7172(5) 0.6573(8) -0.0188(2) 0.049(4) Uani 1 1 d DU . .
H13A H 0.7169 0.6843 -0.0382 0.059 Uiso 1 1 calc R . .
H13B H 0.7225 0.5906 -0.0157 0.059 Uiso 1 1 calc R . .
N14 N 0.7017(5) 0.8161(8) 0.0036(2) 0.047(3) Uani 1 1 d DU . .
N15 N 0.7109(4) 0.8584(9) -0.0253(3) 0.050(3) Uani 1 1 d DU . .
N16 N 0.6395(5) 0.9592(10) -0.0284(3) 0.060(4) Uani 1 1 d DU . .
H16A H 0.6287 0.9228 -0.0132 0.071 Uiso 1 1 calc R . .
H16B H 0.6221 1.0115 -0.0377 0.071 Uiso 1 1 calc R . .
N17 N 0.7473(4) 0.9901(9) -0.0658(3) 0.040(3) Uani 1 1 d DU . .
N18 N 0.8439(5) 1.0570(10) -0.1093(3) 0.054(4) Uani 1 1 d DU . .
H18A H 0.8756 1.0470 -0.1079 0.065 Uiso 1 1 calc R . .
H18B H 0.8278 1.0914 -0.1259 0.065 Uiso 1 1 calc R . .
N19 N 0.8429(4) 0.9677(9) -0.0610(3) 0.046(3) Uani 1 1 d DU . .
N20 N 0.8865(5) 0.9274(9) -0.0676(3) 0.052(3) Uani 1 1 d DU . .
N21 N 0.9168(5) 0.9569(10) -0.0121(3) 0.072(5) Uani 1 1 d DU . .
H21A H 0.8928 1.0003 -0.0104 0.087 Uiso 1 1 calc R . .
H21B H 0.9391 0.9437 0.0050 0.087 Uiso 1 1 calc R . .
N22 N 0.9519(5) 0.7841(10) -0.0717(3) 0.057(3) Uani 1 1 d DU . .
N23 N 0.9309(6) 0.6849(12) -0.1272(4) 0.093(4) Uani 1 1 d DU . .
C51 C 0.4608(6) 1.0758(13) 0.2560(4) 0.064(4) Uani 1 1 d DU . .
H51 H 0.4431 1.0250 0.2423 0.077 Uiso 1 1 calc R . .
C52 C 0.4364(6) 1.1395(13) 0.2759(4) 0.071(4) Uani 1 1 d DU . .
H52 H 0.4025 1.1309 0.2765 0.085 Uiso 1 1 calc R . .
C53 C 0.4615(6) 1.2089(13) 0.2931(4) 0.071(4) Uani 1 1 d DU . .
H53 H 0.4449 1.2595 0.3038 0.085 Uiso 1 1 calc R . .
C54 C 0.5112(6) 1.2128(12) 0.2967(4) 0.069(4) Uani 1 1 d DU . .
H54 H 0.5296 1.2529 0.3135 0.083 Uiso 1 1 calc R . .
C55 C 0.5343(6) 1.1573(12) 0.2754(4) 0.058(4) Uani 1 1 d DU . .
C56 C 0.5890(5) 1.1628(12) 0.2714(4) 0.058(4) Uani 1 1 d DU . .
C57 C 0.6227(6) 1.2286(12) 0.2878(4) 0.065(4) Uani 1 1 d DU . .
H57 H 0.6124 1.2798 0.3016 0.077 Uiso 1 1 calc R . .
C58 C 0.6687(6) 1.2228(13) 0.2849(4) 0.067(4) Uani 1 1 d DU . .
H58 H 0.6914 1.2692 0.2970 0.080 Uiso 1 1 calc R . .
C59 C 0.6855(6) 1.1502(12) 0.2646(4) 0.063(4) Uani 1 1 d DU . .
H59 H 0.7191 1.1441 0.2629 0.076 Uiso 1 1 calc R . .
C60 C 0.6498(6) 1.0865(12) 0.2468(3) 0.053(4) Uani 1 1 d DU . .
C61 C 0.6593(6) 1.0048(12) 0.2230(3) 0.047(4) Uani 1 1 d DU . .
C62 C 0.6096(6) 0.7793(10) 0.1928(3) 0.038(3) Uani 1 1 d DU . .
C63 C 0.5967(6) 0.7197(10) 0.1615(3) 0.038(3) Uani 1 1 d DU . .
C64 C 0.5801(6) 0.6215(9) 0.1591(3) 0.043(4) Uani 1 1 d DU . .
H64 H 0.5762 0.5864 0.1786 0.051 Uiso 1 1 calc R . .
C65 C 0.5689(6) 0.5703(10) 0.1307(3) 0.046(4) Uani 1 1 d DU . .
H65 H 0.5591 0.4996 0.1302 0.056 Uiso 1 1 calc R . .
C66 C 0.5721(6) 0.6256(9) 0.1018(3) 0.047(4) Uani 1 1 d DU . .
H66 H 0.5625 0.5948 0.0810 0.057 Uiso 1 1 calc R . .
C67 C 0.5897(6) 0.7251(10) 0.1049(3) 0.042(3) Uani 1 1 d DU . .
C68 C 0.5989(6) 0.7928(10) 0.0772(3) 0.044(3) Uani 1 1 d DU . .
C69 C 0.6094(6) 1.0440(11) 0.0583(3) 0.041(3) Uani 1 1 d DU . .
C70 C 0.6436(5) 1.1127(10) 0.0432(3) 0.042(3) Uani 1 1 d DU . .
C71 C 0.6325(5) 1.2194(9) 0.0386(3) 0.044(4) Uani 1 1 d DU . .
H71 H 0.6021 1.2481 0.0420 0.053 Uiso 1 1 calc R . .
C72 C 0.6685(6) 1.2782(11) 0.0288(4) 0.050(4) Uani 1 1 d DU . .
H72 H 0.6641 1.3512 0.0273 0.060 Uiso 1 1 calc R . .
C73 C 0.7108(5) 1.2367(10) 0.0210(4) 0.051(4) Uani 1 1 d DU . .
H73 H 0.7338 1.2782 0.0121 0.061 Uiso 1 1 calc R . .
C74 C 0.7184(5) 1.1331(10) 0.0265(4) 0.045(3) Uani 1 1 d DU . .
C75 C 0.7635(5) 1.0785(10) 0.0203(4) 0.038(3) Uani 1 1 d DU . .
C76 C 0.8235(7) 0.8562(11) 0.0404(4) 0.060(4) Uani 1 1 d DU . .
C77 C 0.8454(5) 0.7620(11) 0.0283(3) 0.072(4) Uani 1 1 d DU . .
C78 C 0.8676(6) 0.6835(10) 0.0485(4) 0.103(4) Uani 1 1 d DU . .
H78 H 0.8745 0.6872 0.0716 0.124 Uiso 1 1 calc R . .
C79 C 0.8783(5) 0.5999(12) 0.0304(4) 0.119(5) Uani 1 1 d DU . .
H79 H 0.8934 0.5423 0.0421 0.143 Uiso 1 1 calc R . .
C80 C 0.8698(6) 0.5911(11) -0.0014(3) 0.106(5) Uani 1 1 d DU . .
H80 H 0.8787 0.5299 -0.0117 0.127 Uiso 1 1 calc R . .
C81 C 0.8486(5) 0.6691(11) -0.0188(3) 0.074(4) Uani 1 1 d DU . .
C82 C 0.8407(7) 0.6696(12) -0.0548(3) 0.057(4) Uani 1 1 d DU . .
C83 C 0.7803(6) 0.7800(13) -0.1214(4) 0.057(4) Uani 1 1 d DU . .
C84 C 0.7872(6) 0.8163(14) -0.1539(4) 0.067(4) Uani 1 1 d DU . .
C85 C 0.7533(6) 0.8162(15) -0.1818(4) 0.081(4) Uani 1 1 d DU . .
H85 H 0.7208 0.7925 -0.1817 0.098 Uiso 1 1 calc R . .
C86 C 0.7680(7) 0.8524(16) -0.2106(4) 0.085(5) Uani 1 1 d DU . .
H86 H 0.7463 0.8505 -0.2307 0.102 Uiso 1 1 calc R . .
C87 C 0.8131(6) 0.8891(15) -0.2089(4) 0.081(4) Uani 1 1 d DU . .
H87 H 0.8232 0.9166 -0.2279 0.098 Uiso 1 1 calc R . .
C88 C 0.8455(6) 0.8882(15) -0.1800(4) 0.072(4) Uani 1 1 d DU . .
C89 C 0.8976(6) 0.9300(15) -0.1761(4) 0.070(4) Uani 1 1 d DU . .
C90 C 0.9181(6) 0.9765(13) -0.2006(4) 0.073(4) Uani 1 1 d DU . .
H90 H 0.9007 0.9796 -0.2222 0.088 Uiso 1 1 calc R . .
C91 C 0.9628(7) 1.0169(15) -0.1932(4) 0.081(4) Uani 1 1 d DU . .
H91 H 0.9756 1.0555 -0.2093 0.097 Uiso 1 1 calc R . .
C92 C 0.9910(7) 1.0048(16) -0.1633(4) 0.090(5) Uani 1 1 d DU . .
H92 H 1.0239 1.0278 -0.1585 0.108 Uiso 1 1 calc R . .
C93 C 0.9667(7) 0.9546(16) -0.1398(4) 0.087(5) Uani 1 1 d DU . .
H93 H 0.9829 0.9503 -0.1179 0.104 Uiso 1 1 calc R . .
N51 N 0.5072(5) 1.0871(10) 0.2564(3) 0.052(4) Uani 1 1 d DU . .
N52 N 0.6030(4) 1.0918(9) 0.2525(3) 0.054(3) Uani 1 1 d DU . .
N53 N 0.7002(5) 1.0150(8) 0.2099(3) 0.052(4) Uani 1 1 d DU . .
H53A H 0.7061 0.9721 0.1946 0.062 Uiso 1 1 calc R . .
H53B H 0.7212 1.0647 0.2167 0.062 Uiso 1 1 calc R . .
N54 N 0.6246(4) 0.9379(9) 0.2165(2) 0.043(3) Uani 1 1 d DU . .
N55 N 0.6273(5) 0.8754(8) 0.1888(2) 0.039(3) Uani 1 1 d DU . .
N56 N 0.6036(5) 0.7384(8) 0.2203(2) 0.044(4) Uani 1 1 d DU . .
H56A H 0.6114 0.7738 0.2384 0.053 Uiso 1 1 calc R . .
H56B H 0.5918 0.6752 0.2208 0.053 Uiso 1 1 calc R . .
N57 N 0.6009(5) 0.7702(8) 0.1349(2) 0.037(3) Uani 1 1 d DU . .
N58 N 0.6027(4) 0.7469(8) 0.0499(2) 0.036(4) Uani 1 1 d DU . .
H58A H 0.6094 0.7834 0.0334 0.043 Uiso 1 1 calc R . .
H58B H 0.5987 0.6794 0.0481 0.043 Uiso 1 1 calc R . .
N59 N 0.6038(5) 0.8911(8) 0.0838(2) 0.043(3) Uani 1 1 d DU . .
N60 N 0.6252(4) 0.9484(8) 0.0608(3) 0.040(3) Uani 1 1 d DU . .
N61 N 0.5703(4) 1.0773(8) 0.0681(3) 0.043(4) Uani 1 1 d DU . .
H61A H 0.5519 1.0344 0.0773 0.051 Uiso 1 1 calc R . .
H61B H 0.5619 1.1430 0.0656 0.051 Uiso 1 1 calc R . .
N62 N 0.6849(4) 1.0759(8) 0.0375(3) 0.044(3) Uani 1 1 d DU . .
N63 N 0.7911(5) 1.1172(9) 0.0003(3) 0.054(4) Uani 1 1 d DU . .
H63A H 0.8144 1.0792 -0.0058 0.065 Uiso 1 1 calc R . .
H63B H 0.7862 1.1810 -0.0070 0.065 Uiso 1 1 calc R . .
N64 N 0.7677(4) 0.9860(8) 0.0323(3) 0.039(3) Uani 1 1 d DU . .
N65 N 0.8011(5) 0.9241(8) 0.0200(3) 0.049(3) Uani 1 1 d DU . .
N66 N 0.8228(4) 0.8625(8) 0.0730(3) 0.045(4) Uani 1 1 d DU . .
H66A H 0.8069 0.9134 0.0808 0.054 Uiso 1 1 calc R . .
H66B H 0.8382 0.8158 0.0863 0.054 Uiso 1 1 calc R . .
N67 N 0.8367(5) 0.7514(9) -0.0042(3) 0.065(3) Uani 1 1 d DU . .
N68 N 0.8631(5) 0.6021(10) -0.0712(3) 0.062(4) Uani 1 1 d DU . .
H68A H 0.8581 0.6036 -0.0926 0.075 Uiso 1 1 calc R . .
H68B H 0.8829 0.5556 -0.0607 0.075 Uiso 1 1 calc R . .
N69 N 0.8100(5) 0.7431(9) -0.0681(3) 0.056(3) Uani 1 1 d DU . .
N70 N 0.8178(5) 0.7590(9) -0.0994(3) 0.052(3) Uani 1 1 d DU . .
N71 N 0.7314(5) 0.7671(10) -0.1159(3) 0.061(4) Uani 1 1 d DU . .
H71A H 0.7256 0.7441 -0.0970 0.074 Uiso 1 1 calc R . .
H71B H 0.7069 0.7820 -0.1314 0.074 Uiso 1 1 calc R . .
N72 N 0.8324(5) 0.8481(11) -0.1532(3) 0.065(4) Uani 1 1 d DU . .
N73 N 0.9229(5) 0.9142(13) -0.1473(3) 0.082(4) Uani 1 1 d DU . .
O1 O 0.4780(4) 0.9507(6) 0.06430(19) 0.075(4) Uani 1 1 d DU . .
O2 O 0.4929(4) 0.7783(6) 0.0492(2) 0.084(4) Uani 1 1 d DU . .
O3 O 0.4698(4) 0.9069(7) 0.00906(16) 0.066(4) Uani 1 1 d DU . .
O4 O 0.4126(3) 0.8463(7) 0.0406(2) 0.068(4) Uani 1 1 d DU . .
Cl1 Cl 0.4639(2) 0.8691(4) 0.04048(10) 0.0604(16) Uani 1 1 d DU . .
O11 O 0.4330(6) 0.1248(18) 0.1874(5) 0.078(5) Uani 0.69(3) 1 d PDU A 1
O12 O 0.3849(8) -0.0036(13) 0.1552(5) 0.089(5) Uani 0.69(3) 1 d PDU A 1
O13 O 0.3603(8) 0.0620(18) 0.2027(4) 0.089(5) Uani 0.69(3) 1 d PDU A 1
O14 O 0.3589(7) 0.1713(15) 0.1569(5) 0.102(6) Uani 0.69(3) 1 d PDU A 1
Cl11 Cl 0.3837(5) 0.0867(10) 0.1754(3) 0.090(2) Uani 0.69(3) 1 d PDU A 1
O15 O 0.4278(14) 0.156(3) 0.1759(12) 0.084(7) Uani 0.31(3) 1 d PDU A 2
O16 O 0.3990(18) -0.017(2) 0.1707(12) 0.088(7) Uani 0.31(3) 1 d PDU A 2
O17 O 0.3636(19) 0.102(4) 0.2030(9) 0.087(7) Uani 0.31(3) 1 d PDU A 2
O18 O 0.3507(14) 0.121(4) 0.1457(9) 0.100(7) Uani 0.31(3) 1 d PDU A 2
Cl15 Cl 0.3848(12) 0.089(2) 0.1740(6) 0.090(3) Uani 0.31(3) 1 d PDU A 2
O21 O 0.7546(9) 0.2041(17) 0.2059(6) 0.087(6) Uani 0.454(11) 1 d PDU B 1
O22 O 0.7841(12) 0.274(2) 0.2578(4) 0.078(6) Uani 0.454(11) 1 d PDU B 1
O23 O 0.8382(7) 0.251(2) 0.2200(6) 0.078(6) Uani 0.454(11) 1 d PDU B 1
O24 O 0.7760(10) 0.3787(13) 0.2103(6) 0.092(6) Uani 0.454(11) 1 d PDU B 1
Cl21 Cl 0.7890(6) 0.2769(11) 0.2238(4) 0.079(3) Uani 0.454(11) 1 d PDU B 1
O25 O 0.7855(8) 0.1590(10) 0.2287(5) 0.085(6) Uani 0.546(11) 1 d PDU B 2
O26 O 0.7782(10) 0.3091(16) 0.2600(4) 0.081(6) Uani 0.546(11) 1 d PDU B 2
O27 O 0.8269(7) 0.3131(15) 0.2184(5) 0.074(5) Uani 0.546(11) 1 d PDU B 2
O28 O 0.7402(6) 0.2992(17) 0.2050(4) 0.091(5) Uani 0.546(11) 1 d PDU B 2
Cl25 Cl 0.7832(5) 0.2719(9) 0.2280(3) 0.075(3) Uani 0.546(11) 1 d PDU B 2
O31 O 0.5514(11) 0.405(2) 0.2011(6) 0.082(6) Uani 0.51(3) 1 d PDU C 1
O32 O 0.5547(11) 0.386(2) 0.2578(6) 0.091(6) Uani 0.51(3) 1 d PDU C 1
O33 O 0.4849(7) 0.461(3) 0.2262(7) 0.082(6) Uani 0.51(3) 1 d PDU C 1
O34 O 0.5600(12) 0.5527(17) 0.2343(7) 0.076(6) Uani 0.51(3) 1 d PDU C 1
Cl31 Cl 0.5372(7) 0.4515(12) 0.2301(4) 0.074(3) Uani 0.51(3) 1 d PDU C 1
O35 O 0.5599(12) 0.397(3) 0.2088(7) 0.080(6) Uani 0.49(3) 1 d PDU C 2
O36 O 0.5649(10) 0.439(3) 0.2646(5) 0.088(6) Uani 0.49(3) 1 d PDU C 2
O37 O 0.4880(9) 0.408(3) 0.2325(8) 0.081(6) Uani 0.49(3) 1 d PDU C 2
O38 O 0.5325(14) 0.5595(15) 0.2239(7) 0.075(6) Uani 0.49(3) 1 d PDU C 2
Cl35 Cl 0.5358(7) 0.4509(13) 0.2326(4) 0.075(3) Uani 0.49(3) 1 d PDU C 2
O41 O 0.8425(12) 0.675(3) 0.1168(10) 0.137(7) Uani 0.41(2) 1 d PDU D 1
O42 O 0.9149(13) 0.642(3) 0.1543(8) 0.139(7) Uani 0.41(2) 1 d PDU D 1
O43 O 0.8524(15) 0.517(3) 0.1465(9) 0.144(8) Uani 0.41(2) 1 d PDU D 1
O44 O 0.8996(16) 0.551(3) 0.1049(8) 0.149(9) Uani 0.41(2) 1 d PDU D 1
Cl41 Cl 0.8770(8) 0.5954(17) 0.1307(6) 0.141(4) Uani 0.41(2) 1 d PDU D 1
O45 O 0.8657(11) 0.7161(14) 0.1265(6) 0.126(7) Uani 0.59(2) 1 d PDU D 2
O46 O 0.9197(7) 0.588(2) 0.1523(7) 0.139(7) Uani 0.59(2) 1 d PDU D 2
O47 O 0.8361(9) 0.577(3) 0.1557(6) 0.142(7) Uani 0.59(2) 1 d PDU D 2
O48 O 0.8625(13) 0.5459(19) 0.1055(5) 0.154(7) Uani 0.59(2) 1 d PDU D 2
Cl45 Cl 0.8704(5) 0.6066(12) 0.1350(4) 0.140(4) Uani 0.59(2) 1 d PDU D 2
O51 O 0.2714(12) 0.6928(18) 0.0609(6) 0.147(8) Uani 0.513(15) 1 d PDU E 1
O52 O 0.2890(10) 0.573(2) 0.0215(6) 0.121(8) Uani 0.513(15) 1 d PDU E 1
O53 O 0.2359(11) 0.5237(17) 0.0578(6) 0.120(6) Uani 0.513(15) 1 d PDU E 1
O54 O 0.2106(9) 0.651(2) 0.0174(5) 0.134(7) Uani 0.513(15) 1 d PDU E 1
Cl51 Cl 0.2516(8) 0.6080(12) 0.0395(4) 0.124(5) Uani 0.513(15) 1 d PDU E 1
O55 O 0.2405(11) 0.7008(14) 0.0454(6) 0.124(7) Uani 0.487(15) 1 d PDU E 2
O56 O 0.2539(12) 0.558(2) 0.0127(6) 0.119(7) Uani 0.487(15) 1 d PDU E 2
O57 O 0.2442(12) 0.527(2) 0.0670(6) 0.124(7) Uani 0.487(15) 1 d PDU E 2
O58 O 0.1769(9) 0.5858(15) 0.0294(6) 0.144(8) Uani 0.487(15) 1 d PDU E 2
Cl55 Cl 0.2296(8) 0.5912(13) 0.0390(4) 0.126(5) Uani 0.487(15) 1 d PDU E 2
O61 O 0.8451(7) 1.072(2) 0.0948(7) 0.082(6) Uani 0.583(12) 1 d PDU F 1
O62 O 0.8891(10) 1.0750(19) 0.0506(4) 0.081(5) Uani 0.583(12) 1 d PDU F 1
O63 O 0.9298(6) 1.1181(18) 0.1034(4) 0.082(5) Uani 0.583(12) 1 d PDU F 1
O64 O 0.8697(8) 1.2307(12) 0.0763(5) 0.096(6) Uani 0.583(12) 1 d PDU F 1
Cl61 Cl 0.8845(5) 1.1227(10) 0.0813(3) 0.081(3) Uani 0.583(12) 1 d PDU F 1
O65 O 0.8495(10) 1.071(3) 0.1014(10) 0.081(6) Uani 0.417(12) 1 d PDU F 2
O66 O 0.8799(14) 1.093(3) 0.0518(5) 0.080(6) Uani 0.417(12) 1 d PDU F 2
O67 O 0.9311(10) 1.022(2) 0.0977(6) 0.086(7) Uani 0.417(12) 1 d PDU F 2
O68 O 0.9079(11) 1.1982(16) 0.0978(6) 0.083(6) Uani 0.417(12) 1 d PDU F 2
Cl65 Cl 0.8928(7) 1.0944(14) 0.0867(4) 0.080(4) Uani 0.417(12) 1 d PDU F 2
O71 O 0.5190(8) 1.3005(13) 0.1077(3) 0.097(6) Uani 0.734(18) 1 d PDU G 1
O72 O 0.5091(7) 1.2711(12) 0.0512(4) 0.074(5) Uani 0.734(18) 1 d PDU G 1
O73 O 0.4889(7) 1.4347(11) 0.0707(4) 0.091(5) Uani 0.734(18) 1 d PDU G 1
O74 O 0.5715(6) 1.3822(15) 0.0770(5) 0.112(6) Uani 0.734(18) 1 d PDU G 1
Cl71 Cl 0.5216(5) 1.3482(7) 0.0763(3) 0.088(3) Uani 0.734(18) 1 d PDU G 1
O75 O 0.515(2) 1.345(4) 0.1068(7) 0.096(7) Uani 0.266(18) 1 d PDU G 2
O76 O 0.516(2) 1.247(3) 0.0586(12) 0.079(7) Uani 0.266(18) 1 d PDU G 2
O77 O 0.4578(14) 1.381(4) 0.0598(12) 0.105(9) Uani 0.266(18) 1 d PDU G 2
O78 O 0.5417(18) 1.423(4) 0.0621(12) 0.097(7) Uani 0.266(18) 1 d PDU G 2
Cl75 Cl 0.5070(13) 1.349(2) 0.0713(7) 0.091(4) Uani 0.266(18) 1 d PDU G 2
O81 O 1.1855(9) 0.6741(12) 0.2014(6) 0.131(6) Uani 0.622(14) 1 d PDU H 1
O82 O 1.2121(9) 0.7898(18) 0.1642(5) 0.118(6) Uani 0.622(14) 1 d PDU H 1
O83 O 1.1300(6) 0.796(2) 0.1731(5) 0.130(6) Uani 0.622(14) 1 d PDU H 1
O84 O 1.1933(9) 0.8487(16) 0.2151(5) 0.139(6) Uani 0.622(14) 1 d PDU H 1
Cl81 Cl 1.1798(5) 0.7791(9) 0.1879(3) 0.118(3) Uani 0.622(14) 1 d PDU H 1
O85 O 1.2076(11) 0.732(3) 0.2168(8) 0.133(6) Uani 0.378(14) 1 d PDU H 2
O86 O 1.2015(15) 0.837(3) 0.1697(9) 0.118(7) Uani 0.378(14) 1 d PDU H 2
O87 O 1.1410(14) 0.710(3) 0.1737(8) 0.127(6) Uani 0.378(14) 1 d PDU H 2
O88 O 1.1467(13) 0.856(2) 0.2077(8) 0.131(6) Uani 0.378(14) 1 d PDU H 2
Cl85 Cl 1.1740(8) 0.7836(15) 0.1911(6) 0.122(4) Uani 0.378(14) 1 d PDU H 2
O91 O 0.9441(6) 0.462(2) -0.0502(6) 0.228(8) Uani 0.763(16) 1 d PDU I 1
O92 O 0.9826(12) 0.2967(13) -0.0490(6) 0.217(8) Uani 0.763(16) 1 d PDU I 1
O93 O 1.0263(5) 0.449(2) -0.0565(5) 0.252(10) Uani 0.763(16) 1 d PDU I 1
O94 O 1.0014(11) 0.4130(5) -0.0050(4) 0.258(9) Uani 0.763(16) 1 d PDU I 1
Cl91 Cl 0.9901(6) 0.4053(11) -0.0399(3) 0.240(6) Uani 0.763(16) 1 d PDU I 1
O95 O 0.9539(18) 0.477(7) -0.0668(10) 0.230(9) Uani 0.237(16) 1 d PDU I 2
O96 O 0.978(3) 0.314(4) -0.043(2) 0.231(9) Uani 0.237(16) 1 d PDU I 2
O97 O 1.0171(10) 0.467(5) -0.0211(9) 0.247(9) Uani 0.237(16) 1 d PDU I 2
O98 O 0.9340(13) 0.433(5) -0.0164(7) 0.241(11) Uani 0.237(16) 1 d PDU I 2
Cl95 Cl 0.9718(15) 0.423(3) -0.0365(6) 0.242(7) Uani 0.237(16) 1 d PDU I 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'
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
N54 Mn1 N2 115.6(5) . .
N54 Mn1 N52 72.1(4) . .
N2 Mn1 N52 168.4(5) . .
N54 Mn1 N4 86.6(5) . .
N2 Mn1 N4 70.8(4) . .
N52 Mn1 N4 119.5(4) . .
N54 Mn1 N1 104.1(5) . .
N2 Mn1 N1 72.7(4) . .
N52 Mn1 N1 97.3(4) . .
N4 Mn1 N1 143.1(4) . .
N54 Mn1 N51 143.7(4) . .
N2 Mn1 N51 100.6(5) . .
N52 Mn1 N51 71.8(4) . .
N4 Mn1 N51 108.5(5) . .
N1 Mn1 N51 83.8(5) . .
N7 Mn2 N9 73.0(4) . .
N7 Mn2 N57 176.5(5) . .
N9 Mn2 N57 109.6(4) . .
N7 Mn2 N55 106.2(4) . .
N9 Mn2 N55 109.2(4) . .
N57 Mn2 N55 70.9(4) . .
N7 Mn2 N59 111.4(4) . .
N9 Mn2 N59 80.2(5) . .
N57 Mn2 N59 71.6(4) . .
N55 Mn2 N59 142.3(4) . .
N7 Mn2 N5 71.2(4) . .
N9 Mn2 N5 144.1(4) . .
N57 Mn2 N5 106.1(4) . .
N55 Mn2 N5 79.8(4) . .
N59 Mn2 N5 114.4(4) . .
N62 Mn3 N12 178.3(5) . .
N62 Mn3 N14 110.0(4) . .
N12 Mn3 N14 71.4(4) . .
N62 Mn3 N60 70.9(4) . .
N12 Mn3 N60 107.8(5) . .
N14 Mn3 N60 114.3(4) . .
N62 Mn3 N64 70.3(4) . .
N12 Mn3 N64 111.0(5) . .
N14 Mn3 N64 81.2(5) . .
N60 Mn3 N64 141.1(4) . .
N62 Mn3 N10 108.4(4) . .
N12 Mn3 N10 70.2(4) . .
N14 Mn3 N10 141.5(4) . .
N60 Mn3 N10 81.2(4) . .
N64 Mn3 N10 109.3(4) . .
N67 Mn4 N17 177.8(5) . .
N67 Mn4 N69 71.5(4) . .
N17 Mn4 N69 106.3(4) . .
N67 Mn4 N19 108.4(4) . .
N17 Mn4 N19 70.9(4) . .
N69 Mn4 N19 82.8(5) . .
N67 Mn4 N65 72.5(4) . .
N17 Mn4 N65 109.7(4) . .
N69 Mn4 N65 143.9(4) . .
N19 Mn4 N65 109.8(4) . .
N67 Mn4 N15 108.7(4) . .
N17 Mn4 N15 72.1(4) . .
N69 Mn4 N15 110.6(5) . .
N19 Mn4 N15 142.9(4) . .
N65 Mn4 N15 80.1(5) . .
N70 Mn5 N72 72.2(5) . .
N70 Mn5 N22 114.5(5) . .
N72 Mn5 N22 171.1(6) . .
N70 Mn5 N20 86.3(5) . .
N72 Mn5 N20 115.7(5) . .
N22 Mn5 N20 71.6(4) . .
N70 Mn5 N23 108.3(6) . .
N72 Mn5 N23 101.3(5) . .
N22 Mn5 N23 71.4(5) . .
N20 Mn5 N23 142.9(5) . .
N70 Mn5 N73 142.6(5) . .
N72 Mn5 N73 70.7(5) . .
N22 Mn5 N73 102.9(5) . .
N20 Mn5 N73 105.3(5) . .
N23 Mn5 N73 83.9(6) . .
N1 C1 C2 120.7(14) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 117.8(14) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 122.7(15) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C3 C4 C5 118.7(14) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 118.8(13) . .
N1 C5 C6 116.5(12) . .
C4 C5 C6 124.0(13) . .
N2 C6 C7 121.2(12) . .
N2 C6 C5 113.6(12) . .
C7 C6 C5 125.2(12) . .
C8 C7 C6 120.8(14) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 119.9(14) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 117.1(13) . .
C8 C9 H9 121.4 . .
C10 C9 H9 121.4 . .
N2 C10 C9 119.7(12) . .
N2 C10 C11 115.0(12) . .
C9 C10 C11 125.2(12) . .
N4 C11 N3 128.8(13) . .
N4 C11 C10 113.8(12) . .
N3 C11 C10 117.4(13) . .
N6 C12 N5 126.1(12) . .
N6 C12 C13 120.5(12) . .
N5 C12 C13 113.3(12) . .
N7 C13 C14 119.6(12) . .
N7 C13 C12 116.6(11) . .
C14 C13 C12 123.4(12) . .
C15 C14 C13 122.2(13) . .
C15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C14 C15 C16 118.1(12) . .
C14 C15 H15 121.0 . .
C16 C15 H15 121.0 . .
C17 C16 C15 118.9(12) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 N7 118.8(12) . .
C16 C17 C18 126.4(12) . .
N7 C17 C18 114.7(11) . .
N9 C18 N8 126.0(12) . .
N9 C18 C17 116.1(12) . .
N8 C18 C17 117.5(11) . .
N11 C19 N10 125.6(12) . .
N11 C19 C20 122.3(12) . .
N10 C19 C20 111.5(11) . .
N12 C20 C21 121.7(11) . .
N12 C20 C19 119.1(12) . .
C21 C20 C19 119.1(11) . .
C22 C21 C20 113.8(12) . .
C22 C21 H21 123.1 . .
C20 C21 H21 123.1 . .
C23 C22 C21 123.6(13) . .
C23 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C24 C23 C22 118.0(12) . .
C24 C23 H23 121.0 . .
C22 C23 H23 121.0 . .
N12 C24 C23 119.0(12) . .
N12 C24 C25 117.7(11) . .
C23 C24 C25 123.3(12) . .
N14 C25 N13 124.8(12) . .
N14 C25 C24 114.1(12) . .
N13 C25 C24 120.7(11) . .
N15 C26 N16 123.7(13) . .
N15 C26 C27 118.8(14) . .
N16 C26 C27 117.5(13) . .
N17 C27 C28 119.9(12) . .
N17 C27 C26 114.6(12) . .
C28 C27 C26 125.4(14) . .
C29 C28 C27 113.4(14) . .
C29 C28 H28 123.3 . .
C27 C28 H28 123.3 . .
C30 C29 C28 124.9(14) . .
C30 C29 H29 117.6 . .
C28 C29 H29 117.6 . .
C29 C30 C31 119.0(14) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
N17 C31 C30 119.8(14) . .
N17 C31 C32 116.1(13) . .
C30 C31 C32 124.1(13) . .
N18 C32 N19 122.5(13) . .
N18 C32 C31 122.1(13) . .
N19 C32 C31 115.1(12) . .
N20 C33 N21 120.2(14) . .
N20 C33 C34 120.5(14) . .
N21 C33 C34 119.2(13) . .
N22 C34 C35 122.1(14) . .
N22 C34 C33 110.2(13) . .
C35 C34 C33 127.5(14) . .
C34 C35 C36 117.9(15) . .
C34 C35 H35 121.1 . .
C36 C35 H35 121.1 . .
C37 C36 C35 118.7(15) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C36 C37 C38 120.4(16) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
N22 C38 C37 120.4(15) . .
N22 C38 C39 115.7(13) . .
C37 C38 C39 121.8(15) . .
N23 C39 C40 123.1(16) . .
N23 C39 C38 113.5(14) . .
C40 C39 C38 123.3(15) . .
C41 C40 C39 116.7(16) . .
C41 C40 H40 121.7 . .
C39 C40 H40 121.7 . .
C40 C41 C42 123.5(18) . .
C40 C41 H41 118.3 . .
C42 C41 H41 118.3 . .
C41 C42 C43 115.0(18) . .
C41 C42 H42 122.5 . .
C43 C42 H42 122.5 . .
N23 C43 C42 121.3(16) . .
N23 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C1 N1 C5 121.3(12) . .
C1 N1 Mn1 123.7(10) . .
C5 N1 Mn1 114.7(8) . .
C6 N2 C10 120.4(12) . .
C6 N2 Mn1 121.1(9) . .
C10 N2 Mn1 118.6(9) . .
C11 N3 H3A 120.0 . .
C11 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C11 N4 N5 115.3(11) . .
C11 N4 Mn1 118.8(9) . .
N5 N4 Mn1 116.8(8) . .
C12 N5 N4 109.5(10) . .
C12 N5 Mn2 116.1(9) . .
N4 N5 Mn2 123.9(8) . .
C12 N6 H6A 120.0 . .
C12 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C13 N7 C17 122.3(11) . .
C13 N7 Mn2 120.4(9) . .
C17 N7 Mn2 117.3(9) . .
C18 N8 H8A 120.0 . .
C18 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C18 N9 N10 112.8(11) . .
C18 N9 Mn2 118.6(9) . .
N10 N9 Mn2 124.9(8) . .
C19 N10 N9 112.5(11) . .
C19 N10 Mn3 119.4(8) . .
N9 N10 Mn3 116.7(8) . .
C19 N11 H11A 120.0 . .
C19 N11 H11B 120.0 . .
H11A N11 H11B 120.0 . .
C20 N12 C24 123.6(11) . .
C20 N12 Mn3 118.9(9) . .
C24 N12 Mn3 117.3(8) . .
C25 N13 H13A 120.0 . .
C25 N13 H13B 120.0 . .
H13A N13 H13B 120.0 . .
C25 N14 N15 113.1(11) . .
C25 N14 Mn3 119.3(9) . .
N15 N14 Mn3 123.7(8) . .
C26 N15 N14 117.7(12) . .
C26 N15 Mn4 113.6(9) . .
N14 N15 Mn4 118.8(9) . .
C26 N16 H16A 120.0 . .
C26 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C31 N17 C27 123.0(12) . .
C31 N17 Mn4 118.9(10) . .
C27 N17 Mn4 118.1(8) . .
C32 N18 H18A 120.0 . .
C32 N18 H18B 120.0 . .
H18A N18 H18B 120.0 . .
C32 N19 N20 109.9(11) . .
C32 N19 Mn4 114.8(9) . .
N20 N19 Mn4 121.4(9) . .
C33 N20 N19 115.4(13) . .
C33 N20 Mn5 114.4(10) . .
N19 N20 Mn5 121.3(9) . .
C33 N21 H21A 120.0 . .
C33 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C34 N22 C38 119.4(13) . .
C34 N22 Mn5 121.1(10) . .
C38 N22 Mn5 119.5(10) . .
C39 N23 C43 119.7(15) . .
C39 N23 Mn5 119.8(11) . .
C43 N23 Mn5 120.4(12) . .
N51 C51 C52 119.8(15) . .
N51 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C53 C52 C51 117.7(15) . .
C53 C52 H52 121.1 . .
C51 C52 H52 121.1 . .
C52 C53 C54 122.4(16) . .
C52 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
C53 C54 C55 118.4(14) . .
C53 C54 H54 120.8 . .
C55 C54 H54 120.8 . .
N51 C55 C54 117.2(13) . .
N51 C55 C56 115.3(12) . .
C54 C55 C56 127.5(13) . .
N52 C56 C57 119.4(13) . .
N52 C56 C55 115.1(13) . .
C57 C56 C55 125.2(13) . .
C58 C57 C56 121.5(15) . .
C58 C57 H57 119.3 . .
C56 C57 H57 119.3 . .
C57 C58 C59 121.4(15) . .
C57 C58 H58 119.3 . .
C59 C58 H58 119.3 . .
C58 C59 C60 116.2(13) . .
C58 C59 H59 121.9 . .
C60 C59 H59 121.9 . .
N52 C60 C59 119.3(12) . .
N52 C60 C61 115.2(13) . .
C59 C60 C61 125.4(13) . .
N54 C61 N53 129.3(13) . .
N54 C61 C60 113.9(13) . .
N53 C61 C60 116.7(13) . .
N56 C62 N55 125.7(11) . .
N56 C62 C63 120.8(11) . .
N55 C62 C63 113.5(11) . .
N57 C63 C64 119.0(11) . .
N57 C63 C62 116.1(11) . .
C64 C63 C62 124.9(11) . .
C63 C64 C65 123.6(12) . .
C63 C64 H64 118.2 . .
C65 C64 H64 118.2 . .
C64 C65 C66 117.6(11) . .
C64 C65 H65 121.2 . .
C66 C65 H65 121.2 . .
C67 C66 C65 117.6(11) . .
C67 C66 H66 121.2 . .
C65 C66 H66 121.2 . .
N57 C67 C66 120.5(11) . .
N57 C67 C68 114.4(10) . .
C66 C67 C68 125.1(11) . .
N59 C68 N58 127.4(12) . .
N59 C68 C67 115.5(12) . .
N58 C68 C67 117.0(11) . .
N61 C69 N60 125.2(12) . .
N61 C69 C70 123.5(12) . .
N60 C69 C70 111.3(12) . .
N62 C70 C71 120.6(12) . .
N62 C70 C69 119.7(12) . .
C71 C70 C69 119.4(12) . .
C72 C71 C70 115.2(12) . .
C72 C71 H71 122.4 . .
C70 C71 H71 122.4 . .
C71 C72 C73 123.1(13) . .
C71 C72 H72 118.4 . .
C73 C72 H72 118.4 . .
C74 C73 C72 117.1(13) . .
C74 C73 H73 121.5 . .
C72 C73 H73 121.5 . .
N62 C74 C73 120.3(13) . .
N62 C74 C75 116.8(12) . .
C73 C74 C75 122.9(13) . .
N64 C75 N63 124.7(13) . .
N64 C75 C74 113.2(13) . .
N63 C75 C74 121.3(12) . .
N65 C76 N66 121.7(12) . .
N65 C76 C77 120.5(13) . .
N66 C76 C77 117.4(12) . .
N67 C77 C78 121.7(12) . .
N67 C77 C76 114.1(12) . .
C78 C77 C76 123.7(12) . .
C79 C78 C77 110.4(14) . .
C79 C78 H78 124.8 . .
C77 C78 H78 124.8 . .
C80 C79 C78 127.1(15) . .
C80 C79 H79 116.5 . .
C78 C79 H79 116.5 . .
C79 C80 C81 118.7(14) . .
C79 C80 H80 120.6 . .
C81 C80 H80 120.6 . .
N67 C81 C80 119.4(13) . .
N67 C81 C82 117.8(13) . .
C80 C81 C82 122.7(12) . .
N68 C82 N69 125.1(12) . .
N68 C82 C81 121.1(13) . .
N69 C82 C81 113.8(12) . .
N70 C83 N71 122.5(14) . .
N70 C83 C84 120.5(15) . .
N71 C83 C84 117.0(13) . .
N72 C84 C85 122.7(15) . .
N72 C84 C83 110.0(13) . .
C85 C84 C83 127.3(15) . .
C84 C85 C86 118.0(15) . .
C84 C85 H85 121.0 . .
C86 C85 H85 121.0 . .
C87 C86 C85 118.2(15) . .
C87 C86 H86 120.9 . .
C85 C86 H86 120.9 . .
C86 C87 C88 121.2(16) . .
C86 C87 H87 119.4 . .
C88 C87 H87 119.4 . .
N72 C88 C87 120.4(15) . .
N72 C88 C89 115.4(13) . .
C87 C88 C89 124.2(15) . .
N73 C89 C90 121.6(15) . .
N73 C89 C88 113.6(14) . .
C90 C89 C88 124.7(14) . .
C91 C90 C89 118.4(16) . .
C91 C90 H90 120.8 . .
C89 C90 H90 120.8 . .
C90 C91 C92 122.4(18) . .
C90 C91 H91 118.8 . .
C92 C91 H91 118.8 . .
C91 C92 C93 114.5(17) . .
C91 C92 H92 122.8 . .
C93 C92 H92 122.8 . .
N73 C93 C92 122.4(16) . .
N73 C93 H93 118.8 . .
C92 C93 H93 118.8 . .
C51 N51 C55 122.8(13) . .
C51 N51 Mn1 121.3(11) . .
C55 N51 Mn1 115.2(9) . .
C56 N52 C60 121.8(12) . .
C56 N52 Mn1 121.4(10) . .
C60 N52 Mn1 116.8(9) . .
C61 N53 H53A 120.0 . .
C61 N53 H53B 120.0 . .
H53A N53 H53B 120.0 . .
C61 N54 N55 114.5(11) . .
C61 N54 Mn1 120.5(9) . .
N55 N54 Mn1 118.6(9) . .
C62 N55 N54 110.6(10) . .
C62 N55 Mn2 117.9(8) . .
N54 N55 Mn2 123.2(8) . .
C62 N56 H56A 120.0 . .
C62 N56 H56B 120.0 . .
H56A N56 H56B 120.0 . .
C63 N57 C67 121.7(10) . .
C63 N57 Mn2 120.0(8) . .
C67 N57 Mn2 118.0(8) . .
C68 N58 H58A 120.0 . .
C68 N58 H58B 120.0 . .
H58A N58 H58B 120.0 . .
C68 N59 N60 114.1(11) . .
C68 N59 Mn2 118.1(8) . .
N60 N59 Mn2 119.0(8) . .
C69 N60 N59 112.0(11) . .
C69 N60 Mn3 119.9(9) . .
N59 N60 Mn3 121.5(8) . .
C69 N61 H61A 120.0 . .
C69 N61 H61B 120.0 . .
H61A N61 H61B 120.0 . .
C70 N62 C74 123.4(12) . .
C70 N62 Mn3 117.7(9) . .
C74 N62 Mn3 118.9(9) . .
C75 N63 H63A 120.0 . .
C75 N63 H63B 120.0 . .
H63A N63 H63B 120.0 . .
C75 N64 N65 114.5(11) . .
C75 N64 Mn3 119.4(9) . .
N65 N64 Mn3 119.1(8) . .
C76 N65 N64 115.0(12) . .
C76 N65 Mn4 113.7(9) . .
N64 N65 Mn4 123.5(9) . .
C76 N66 H66A 120.0 . .
C76 N66 H66B 120.0 . .
H66A N66 H66B 120.0 . .
C81 N67 C77 122.6(12) . .
C81 N67 Mn4 118.1(9) . .
C77 N67 Mn4 118.8(9) . .
C82 N68 H68A 120.0 . .
C82 N68 H68B 120.0 . .
H68A N68 H68B 120.0 . .
C82 N69 N70 108.2(11) . .
C82 N69 Mn4 116.6(9) . .
N70 N69 Mn4 124.3(9) . .
C83 N70 N69 118.1(13) . .
C83 N70 Mn5 114.9(10) . .
N69 N70 Mn5 121.3(9) . .
C83 N71 H71A 120.0 . .
C83 N71 H71B 120.0 . .
H71A N71 H71B 120.0 . .
C84 N72 C88 119.2(13) . .
C84 N72 Mn5 120.4(10) . .
C88 N72 Mn5 120.0(10) . .
C89 N73 C93 119.7(15) . .
C89 N73 Mn5 119.1(12) . .
C93 N73 Mn5 121.2(11) . .
O3 Cl1 O2 111.6(5) . .
O3 Cl1 O4 109.2(5) . .
O2 Cl1 O4 110.1(5) . .
O3 Cl1 O1 108.6(5) . .
O2 Cl1 O1 109.9(5) . .
O4 Cl1 O1 107.4(5) . .
O13 Cl11 O12 109.9(9) . .
O13 Cl11 O14 110.8(9) . .
O12 Cl11 O14 110.6(9) . .
O13 Cl11 O11 108.6(8) . .
O12 Cl11 O11 111.3(9) . .
O14 Cl11 O11 105.4(9) . .
O17 Cl15 O16 110.0(10) . .
O17 Cl15 O18 110.8(11) . .
O16 Cl15 O18 109.9(10) . .
O17 Cl15 O15 109.4(10) . .
O16 Cl15 O15 109.4(10) . .
O18 Cl15 O15 107.4(10) . .
O23 Cl21 O22 110.0(10) . .
O23 Cl21 O24 110.6(10) . .
O22 Cl21 O24 110.5(10) . .
O23 Cl21 O21 110.2(10) . .
O22 Cl21 O21 109.0(10) . .
O24 Cl21 O21 106.4(10) . .
O27 Cl25 O28 111.5(10) . .
O27 Cl25 O26 110.2(9) . .
O28 Cl25 O26 109.9(9) . .
O27 Cl25 O25 109.7(10) . .
O28 Cl25 O25 106.6(9) . .
O26 Cl25 O25 108.9(9) . .
O33 Cl31 O34 110.7(10) . .
O33 Cl31 O32 109.8(9) . .
O34 Cl31 O32 109.9(10) . .
O33 Cl31 O31 110.1(9) . .
O34 Cl31 O31 107.6(9) . .
O32 Cl31 O31 108.6(9) . .
O37 Cl35 O38 110.9(10) . .
O37 Cl35 O36 109.7(10) . .
O38 Cl35 O36 109.8(10) . .
O37 Cl35 O35 109.6(9) . .
O38 Cl35 O35 107.8(9) . .
O36 Cl35 O35 109.0(9) . .
O43 Cl41 O44 110.9(11) . .
O43 Cl41 O42 109.1(10) . .
O44 Cl41 O42 108.5(10) . .
O43 Cl41 O41 110.3(10) . .
O44 Cl41 O41 108.6(10) . .
O42 Cl41 O41 109.4(10) . .
O47 Cl45 O48 110.1(10) . .
O47 Cl45 O46 108.7(10) . .
O48 Cl45 O46 109.5(10) . .
O47 Cl45 O45 111.2(10) . .
O48 Cl45 O45 108.9(10) . .
O46 Cl45 O45 108.4(10) . .
O53 Cl51 O52 110.0(9) . .
O53 Cl51 O54 110.6(10) . .
O52 Cl51 O54 109.9(10) . .
O53 Cl51 O51 111.2(10) . .
O52 Cl51 O51 108.7(10) . .
O54 Cl51 O51 106.3(9) . .
O57 Cl55 O56 110.0(10) . .
O57 Cl55 O58 109.6(10) . .
O56 Cl55 O58 110.3(10) . .
O57 Cl55 O55 112.6(10) . .
O56 Cl55 O55 108.8(9) . .
O58 Cl55 O55 105.4(9) . .
O63 Cl61 O62 111.0(9) . .
O63 Cl61 O64 109.1(9) . .
O62 Cl61 O64 110.3(9) . .
O63 Cl61 O61 111.3(9) . .
O62 Cl61 O61 109.4(9) . .
O64 Cl61 O61 105.6(9) . .
O67 Cl65 O66 111.4(10) . .
O67 Cl65 O68 109.6(10) . .
O66 Cl65 O68 110.1(10) . .
O67 Cl65 O65 110.5(10) . .
O66 Cl65 O65 109.5(10) . .
O68 Cl65 O65 105.7(10) . .
O73 Cl71 O72 110.3(9) . .
O73 Cl71 O74 110.1(9) . .
O72 Cl71 O74 109.9(8) . .
O73 Cl71 O71 110.8(9) . .
O72 Cl71 O71 108.7(8) . .
O74 Cl71 O71 107.1(9) . .
O77 Cl75 O76 110.2(10) . .
O77 Cl75 O78 110.7(11) . .
O76 Cl75 O78 110.0(10) . .
O77 Cl75 O75 109.6(10) . .
O76 Cl75 O75 109.4(10) . .
O78 Cl75 O75 106.9(10) . .
O83 Cl81 O82 110.7(9) . .
O83 Cl81 O84 110.7(10) . .
O82 Cl81 O84 111.6(10) . .
O83 Cl81 O81 109.8(10) . .
O82 Cl81 O81 108.1(9) . .
O84 Cl81 O81 105.9(9) . .
O87 Cl85 O86 111.4(10) . .
O87 Cl85 O88 109.5(11) . .
O86 Cl85 O88 110.6(10) . .
O87 Cl85 O85 110.2(10) . .
O86 Cl85 O85 109.6(10) . .
O88 Cl85 O85 105.5(10) . .
O93 Cl91 O94 114.2(10) . .
O93 Cl91 O92 109.7(10) . .
O94 Cl91 O92 109.1(9) . .
O93 Cl91 O91 107.8(9) . .
O94 Cl91 O91 107.2(10) . .
O92 Cl91 O91 108.7(10) . .
O97 Cl95 O98 111.5(11) . .
O97 Cl95 O96 110.0(11) . .
O98 Cl95 O96 109.5(11) . .
O97 Cl95 O95 110.2(11) . .
O98 Cl95 O95 106.2(10) . .
O96 Cl95 O95 109.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N54 2.213(12) .
Mn1 N2 2.219(11) .
Mn1 N52 2.231(12) .
Mn1 N4 2.280(10) .
Mn1 N1 2.302(11) .
Mn1 N51 2.349(12) .
Mn2 N7 2.225(11) .
Mn2 N9 2.235(12) .
Mn2 N57 2.244(10) .
Mn2 N55 2.282(10) .
Mn2 N59 2.285(10) .
Mn2 N5 2.339(12) .
Mn3 N62 2.237(11) .
Mn3 N12 2.240(11) .
Mn3 N14 2.275(11) .
Mn3 N60 2.291(12) .
Mn3 N64 2.301(12) .
Mn3 N10 2.318(10) .
Mn4 N67 2.237(12) .
Mn4 N17 2.250(11) .
Mn4 N69 2.294(11) .
Mn4 N19 2.299(11) .
Mn4 N65 2.324(11) .
Mn4 N15 2.339(13) .
Mn5 N70 2.207(13) .
Mn5 N72 2.215(12) .
Mn5 N22 2.219(12) .
Mn5 N20 2.247(12) .
Mn5 N23 2.284(14) .
Mn5 N73 2.315(14) .
C1 N1 1.290(13) .
C1 C2 1.416(16) .
C1 H1 0.9500 .
C2 C3 1.283(16) .
C2 H2 0.9500 .
C3 C4 1.356(16) .
C3 H3 0.9500 .
C4 C5 1.375(16) .
C4 H4 0.9500 .
C5 N1 1.344(14) .
C5 C6 1.553(17) .
C6 N2 1.309(13) .
C6 C7 1.360(16) .
C7 C8 1.306(16) .
C7 H7 0.9500 .
C8 C9 1.397(16) .
C8 H8 0.9500 .
C9 C10 1.402(15) .
C9 H9 0.9500 .
C10 N2 1.347(14) .
C10 C11 1.496(16) .
C11 N4 1.279(14) .
C11 N3 1.334(14) .
C12 N6 1.306(13) .
C12 N5 1.346(14) .
C12 C13 1.514(15) .
C13 N7 1.305(13) .
C13 C14 1.352(14) .
C14 C15 1.342(14) .
C14 H14 0.9500 .
C15 C16 1.413(14) .
C15 H15 0.9500 .
C16 C17 1.369(14) .
C16 H16 0.9500 .
C17 N7 1.372(13) .
C17 C18 1.501(15) .
C18 N9 1.308(13) .
C18 N8 1.312(13) .
C19 N11 1.293(13) .
C19 N10 1.313(13) .
C19 C20 1.509(15) .
C20 N12 1.292(14) .
C20 C21 1.418(15) .
C21 C22 1.372(14) .
C21 H21 0.9500 .
C22 C23 1.371(14) .
C22 H22 0.9500 .
C23 C24 1.368(15) .
C23 H23 0.9500 .
C24 N12 1.327(13) .
C24 C25 1.489(16) .
C25 N14 1.296(13) .
C25 N13 1.322(14) .
C26 N15 1.302(14) .
C26 N16 1.368(15) .
C26 C27 1.486(16) .
C27 N17 1.351(14) .
C27 C28 1.393(16) .
C28 C29 1.377(15) .
C28 H28 0.9500 .
C29 C30 1.324(15) .
C29 H29 0.9500 .
C30 C31 1.325(15) .
C30 H30 0.9500 .
C31 N17 1.299(13) .
C31 C32 1.482(16) .
C32 N18 1.321(13) .
C32 N19 1.332(14) .
C33 N20 1.302(15) .
C33 N21 1.422(15) .
C33 C34 1.473(17) .
C34 N22 1.309(15) .
C34 C35 1.376(16) .
C35 C36 1.408(17) .
C35 H35 0.9500 .
C36 C37 1.321(16) .
C36 H36 0.9500 .
C37 C38 1.385(17) .
C37 H37 0.9500 .
C38 N22 1.336(15) .
C38 C39 1.526(19) .
C39 N23 1.305(16) .
C39 C40 1.385(18) .
C40 C41 1.332(18) .
C40 H40 0.9500 .
C41 C42 1.369(19) .
C41 H41 0.9500 .
C42 C43 1.43(2) .
C42 H42 0.9500 .
C43 N23 1.316(17) .
C43 H43 0.9500 .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 N5 1.429(12) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 N10 1.412(12) .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
N13 H13A 0.8800 .
N13 H13B 0.8800 .
N14 N15 1.384(12) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
N18 H18A 0.8800 .
N18 H18B 0.8800 .
N19 N20 1.384(13) .
N21 H21A 0.8800 .
N21 H21B 0.8800 .
C51 N51 1.289(14) .
C51 C52 1.417(17) .
C51 H51 0.9500 .
C52 C53 1.280(16) .
C52 H52 0.9500 .
C53 C54 1.364(16) .
C53 H53 0.9500 .
C54 C55 1.375(16) .
C54 H54 0.9500 .
C55 N51 1.349(15) .
C55 C56 1.554(17) .
C56 N52 1.307(14) .
C56 C57 1.363(16) .
C57 C58 1.301(16) .
C57 H57 0.9500 .
C58 C59 1.392(16) .
C58 H58 0.9500 .
C59 C60 1.402(16) .
C59 H59 0.9500 .
C60 N52 1.357(14) .
C60 C61 1.500(17) .
C61 N54 1.288(14) .
C61 N53 1.340(15) .
C62 N56 1.296(13) .
C62 N55 1.353(13) .
C62 C63 1.508(15) .
C63 N57 1.307(13) .
C63 C64 1.345(14) .
C64 C65 1.347(13) .
C64 H64 0.9500 .
C65 C66 1.417(14) .
C65 H65 0.9500 .
C66 C67 1.372(14) .
C66 H66 0.9500 .
C67 N57 1.368(13) .
C67 C68 1.499(15) .
C68 N59 1.300(13) .
C68 N58 1.302(13) .
C69 N61 1.292(13) .
C69 N60 1.308(14) .
C69 C70 1.506(16) .
C70 N62 1.297(14) .
C70 C71 1.417(15) .
C71 C72 1.369(14) .
C71 H71 0.9500 .
C72 C73 1.374(14) .
C72 H72 0.9500 .
C73 C74 1.367(15) .
C73 H73 0.9500 .
C74 N62 1.325(14) .
C74 C75 1.492(16) .
C75 N64 1.293(13) .
C75 N63 1.318(14) .
C76 N65 1.306(14) .
C76 N66 1.368(14) .
C76 C77 1.483(16) .
C77 N67 1.345(14) .
C77 C78 1.395(16) .
C78 C79 1.376(16) .
C78 H78 0.9500 .
C79 C80 1.311(16) .
C79 H79 0.9500 .
C80 C81 1.322(16) .
C80 H80 0.9500 .
C81 N67 1.292(13) .
C81 C82 1.481(16) .
C82 N68 1.322(13) .
C82 N69 1.333(14) .
C83 N70 1.299(15) .
C83 N71 1.420(15) .
C83 C84 1.474(17) .
C84 N72 1.312(15) .
C84 C85 1.372(16) .
C85 C86 1.408(17) .
C85 H85 0.9500 .
C86 C87 1.327(17) .
C86 H86 0.9500 .
C87 C88 1.381(17) .
C87 H87 0.9500 .
C88 N72 1.337(15) .
C88 C89 1.525(19) .
C89 N73 1.305(16) .
C89 C90 1.381(18) .
C90 C91 1.334(18) .
C90 H90 0.9500 .
C91 C92 1.368(19) .
C91 H91 0.9500 .
C92 C93 1.43(2) .
C92 H92 0.9500 .
C93 N73 1.310(17) .
C93 H93 0.9500 .
N53 H53A 0.8800 .
N53 H53B 0.8800 .
N54 N55 1.422(12) .
N56 H56A 0.8800 .
N56 H56B 0.8800 .
N58 H58A 0.8800 .
N58 H58B 0.8800 .
N59 N60 1.414(12) .
N61 H61A 0.8800 .
N61 H61B 0.8800 .
N63 H63A 0.8800 .
N63 H63B 0.8800 .
N64 N65 1.381(12) .
N66 H66A 0.8800 .
N66 H66B 0.8800 .
N68 H68A 0.8800 .
N68 H68B 0.8800 .
N69 N70 1.373(13) .
N71 H71A 0.8800 .
N71 H71B 0.8800 .
O1 Cl1 1.457(6) .
O2 Cl1 1.433(6) .
O3 Cl1 1.432(6) .
O4 Cl1 1.450(6) .
O11 Cl11 1.462(8) .
O12 Cl11 1.440(8) .
O13 Cl11 1.435(8) .
O14 Cl11 1.444(8) .
O15 Cl15 1.461(8) .
O16 Cl15 1.445(8) .
O17 Cl15 1.435(8) .
O18 Cl15 1.447(8) .
O21 Cl21 1.457(8) .
O22 Cl21 1.446(8) .
O23 Cl21 1.437(8) .
O24 Cl21 1.451(8) .
O25 Cl25 1.459(8) .
O26 Cl25 1.446(8) .
O27 Cl25 1.436(8) .
O28 Cl25 1.445(8) .
O31 Cl31 1.462(8) .
O32 Cl31 1.450(8) .
O33 Cl31 1.435(8) .
O34 Cl31 1.449(8) .
O35 Cl35 1.461(8) .
O36 Cl35 1.451(8) .
O37 Cl35 1.436(8) .
O38 Cl35 1.448(8) .
O41 Cl41 1.456(8) .
O42 Cl41 1.452(8) .
O43 Cl41 1.435(8) .
O44 Cl41 1.447(9) .
O45 Cl45 1.457(8) .
O46 Cl45 1.455(8) .
O47 Cl45 1.434(8) .
O48 Cl45 1.443(8) .
O51 Cl51 1.459(8) .
O52 Cl51 1.445(8) .
O53 Cl51 1.434(8) .
O54 Cl51 1.453(8) .
O55 Cl55 1.461(8) .
O56 Cl55 1.444(8) .
O57 Cl55 1.432(8) .
O58 Cl55 1.452(9) .
O61 Cl61 1.461(8) .
O62 Cl61 1.442(8) .
O63 Cl61 1.433(8) .
O64 Cl61 1.458(8) .
O65 Cl65 1.463(8) .
O66 Cl65 1.442(8) .
O67 Cl65 1.429(8) .
O68 Cl65 1.456(8) .
O71 Cl71 1.459(8) .
O72 Cl71 1.445(7) .
O73 Cl71 1.432(8) .
O74 Cl71 1.448(8) .
O75 Cl75 1.461(8) .
O76 Cl75 1.445(8) .
O77 Cl75 1.432(8) .
O78 Cl75 1.449(9) .
O81 Cl81 1.466(8) .
O82 Cl81 1.440(8) .
O83 Cl81 1.434(8) .
O84 Cl81 1.448(8) .
O85 Cl85 1.461(8) .
O86 Cl85 1.440(8) .
O87 Cl85 1.433(8) .
O88 Cl85 1.450(9) .
O91 Cl91 1.474(8) .
O92 Cl91 1.457(8) .
O93 Cl91 1.426(8) .
O94 Cl91 1.440(8) .
O95 Cl95 1.461(8) .
O96 Cl95 1.450(8) .
O97 Cl95 1.431(9) .
O98 Cl95 1.450(9) .
