#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203329.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_7203329
loop_
_publ_author_name
'Dawe, Louise N.'
'Abedin, Tareque S. M.'
'Kelly, Timothy L.'
'Thompson, Laurence K.'
'Miller, David O.'
'Zhao, Liang'
'Wilson, Claire'
'Leech, Michael A.'
'Howard, Judith A. K.'
_publ_section_title
;
 Self-assembled polymetallic square grids ([2 ? 2] M4, [3 ? 3] M9) and
 trigonal bipyramidal clusters (M5)?structural and magnetic properties
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2645
_journal_paper_doi               10.1039/b602595a
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C81.5 H75 Cl4 Mn5 N25 O23.5'
_chemical_formula_weight         2197.17
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9992(13)
_cell_length_b                   22.318(2)
_cell_length_c                   29.476(3)
_cell_measurement_reflns_used    4395
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.26
_cell_volume                     9191.4(15)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72073
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         18894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1320P)²+4.4984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                10078
_reflns_number_total             18894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602595a.txt
_cod_data_source_block           shelxl(5)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C81.50 H75 Cl4 Mn5 N25 O23.50'
_cod_database_code               7203329
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 0.18476(7) 0.25926(4) 0.07827(3) 0.0343(2) Uani 1 1 d . . .
Mn2 Mn 0.36675(7) 0.38539(4) 0.11372(3) 0.0365(2) Uani 1 1 d . . .
Mn3 Mn 0.53260(7) 0.24257(4) 0.12303(3) 0.0336(2) Uani 1 1 d . . .
Mn4 Mn 0.30873(7) 0.16780(4) 0.17859(3) 0.0337(2) Uani 1 1 d . . .
Mn5 Mn 0.39385(7) 0.19840(4) 0.00743(3) 0.0325(2) Uani 1 1 d . . .
Cl1 Cl 0.43347(13) 0.14564(8) -0.17118(6) 0.0511(4) Uani 1 1 d . . .
Cl2 Cl 0.85191(15) 0.44479(10) 0.11491(7) 0.0651(5) Uani 1 1 d . . .
Cl3 Cl -0.05740(17) 0.28646(11) -0.10825(8) 0.0730(6) Uani 1 1 d . . .
Cl4 Cl 0.13868(19) -0.08925(11) -0.08014(13) 0.0969(9) Uani 1 1 d . . .
O1 O 0.2524(3) 0.32200(17) 0.12639(13) 0.0340(9) Uani 1 1 d . . .
O2 O 0.4730(3) 0.32253(17) 0.09035(13) 0.0345(9) Uani 1 1 d . . .
O3 O 0.4274(3) 0.23169(18) 0.17374(13) 0.0339(9) Uani 1 1 d . . .
O4 O 0.4667(3) 0.18067(17) 0.07466(13) 0.0332(9) Uani 1 1 d . . .
O5 O 0.2420(3) 0.17822(17) 0.10981(13) 0.0348(9) Uani 1 1 d . . .
O6 O 0.2896(3) 0.26556(17) 0.02640(13) 0.0351(9) Uani 1 1 d . . .
O7 O 0.4468(4) 0.1137(3) -0.12955(19) 0.0838(18) Uani 1 1 d . . .
O8 O 0.5229(4) 0.1483(3) -0.1909(2) 0.0735(16) Uani 1 1 d . . .
O9 O 0.3673(5) 0.1142(3) -0.1998(2) 0.093(2) Uani 1 1 d . . .
O10 O 0.4020(5) 0.2039(3) -0.1642(3) 0.121(3) Uani 1 1 d . . .
O11 O 0.8330(5) 0.4282(3) 0.1581(2) 0.101(2) Uani 1 1 d . . .
O12 O 0.9501(5) 0.4493(4) 0.1123(3) 0.124(3) Uani 1 1 d . . .
O13 O 0.8209(13) 0.4045(8) 0.0873(5) 0.318(10) Uani 1 1 d . . .
O14 O 0.8111(7) 0.4995(5) 0.1050(4) 0.206(7) Uani 1 1 d . . .
O15 O -0.0409(13) 0.2976(6) -0.0643(4) 0.262(8) Uani 1 1 d . . .
O16 O -0.0293(11) 0.2357(6) -0.1252(4) 0.253(8) Uani 1 1 d . . .
O17 O -0.0497(14) 0.3318(6) -0.1343(4) 0.278(9) Uani 1 1 d . . .
O18 O -0.1476(12) 0.2833(13) -0.1100(8) 0.437(18) Uani 1 1 d . . .
O19 O 0.1208(8) -0.0503(4) -0.0441(5) 0.237(8) Uani 1 1 d . . .
O20 O 0.2348(5) -0.0961(3) -0.0793(3) 0.110(3) Uani 1 1 d . . .
O21 O 0.1167(9) -0.0635(8) -0.1212(4) 0.239(7) Uani 1 1 d . . .
O22 O 0.0876(6) -0.1411(4) -0.0744(4) 0.159(4) Uani 1 1 d . . .
O23 O 0.0144(11) -0.0193(7) 0.1568(6) 0.184(6) Uiso 0.75 1 d P . .
O24 O -0.3047(10) 0.3570(7) -0.1442(5) 0.161(5) Uiso 0.75 1 d P . .
N1 N 0.0767(4) 0.2768(2) 0.12994(17) 0.0379(12) Uani 1 1 d . . .
N2 N 0.2330(4) 0.3764(2) 0.19192(17) 0.0396(12) Uani 1 1 d . . .
N3 N 0.3211(4) 0.3988(2) 0.18247(18) 0.0422(13) Uani 1 1 d . . .
N4 N 0.4789(4) 0.4430(2) 0.15361(19) 0.0456(14) Uani 1 1 d . . .
N5 N 0.2582(4) 0.4574(2) 0.0855(2) 0.0475(14) Uani 1 1 d . . .
N6 N 0.4079(4) 0.4151(2) 0.04750(18) 0.0399(13) Uani 1 1 d . . .
N7 N 0.4885(4) 0.3888(2) 0.03012(17) 0.0378(12) Uani 1 1 d . . .
N8 N 0.6382(4) 0.2705(2) 0.07323(17) 0.0364(12) Uani 1 1 d . . .
N9 N 0.5890(4) 0.2964(2) 0.18238(17) 0.0389(12) Uani 1 1 d . . .
N10 N 0.3837(4) 0.2679(2) 0.24318(17) 0.0420(13) Uani 1 1 d . . .
N11 N 0.3019(4) 0.2330(2) 0.23295(16) 0.0386(12) Uani 1 1 d . . .
N12 N 0.1612(4) 0.1625(2) 0.20943(18) 0.0416(13) Uani 1 1 d . . .
N13 N 0.5921(4) 0.1523(2) 0.14370(18) 0.0417(13) Uani 1 1 d . . .
N14 N 0.4530(4) 0.0796(2) 0.05543(17) 0.0367(12) Uani 1 1 d . . .
N15 N 0.3962(4) 0.1020(2) 0.01926(17) 0.0355(12) Uani 1 1 d . . .
N16 N 0.2869(4) 0.1524(2) -0.04495(17) 0.0406(13) Uani 1 1 d . . .
N17 N 0.3954(4) 0.0992(2) 0.22249(18) 0.0432(13) Uani 1 1 d . . .
N18 N 0.2968(3) 0.0796(2) 0.14671(16) 0.0351(12) Uani 1 1 d . . .
N19 N 0.2401(4) 0.0743(2) 0.10604(17) 0.0371(12) Uani 1 1 d . . .
N20 N 0.1138(4) 0.1848(2) 0.03923(17) 0.0371(12) Uani 1 1 d . . .
N21 N 0.5332(4) 0.1935(2) -0.02915(17) 0.0371(12) Uani 1 1 d . . .
N22 N 0.4014(4) 0.2742(2) -0.03846(17) 0.0386(12) Uani 1 1 d . . .
N23 N 0.3247(4) 0.3153(2) -0.03970(17) 0.0389(12) Uani 1 1 d . . .
N24 N 0.1339(4) 0.3339(2) 0.03266(17) 0.0403(13) Uani 1 1 d . . .
N25 N 0.2623(8) 0.3576(6) -0.2159(5) 0.156(5) Uani 1 1 d . . .
C1 C -0.0122(5) 0.2546(3) 0.1301(2) 0.0480(17) Uani 1 1 d . . .
C2 C -0.0735(5) 0.2693(4) 0.1622(3) 0.0562(19) Uani 1 1 d . . .
C3 C -0.0446(5) 0.3093(3) 0.1960(2) 0.0516(18) Uani 1 1 d . . .
C4 C 0.0464(5) 0.3324(3) 0.1964(2) 0.0466(17) Uani 1 1 d . . .
C5 C 0.1054(4) 0.3153(3) 0.1629(2) 0.0356(14) Uani 1 1 d . . .
C6 C 0.2046(4) 0.3391(2) 0.16044(19) 0.0319(13) Uani 1 1 d . . .
C7 C 0.3661(5) 0.4322(3) 0.2119(2) 0.0510(18) Uani 1 1 d . . .
C8 C 0.3317(6) 0.4443(5) 0.2580(3) 0.082(3) Uani 1 1 d . . .
C9 C 0.4575(5) 0.4573(3) 0.1968(2) 0.0521(18) Uani 1 1 d . . .
C10 C 0.5183(6) 0.4924(4) 0.2247(3) 0.079(3) Uani 1 1 d . . .
C11 C 0.5999(6) 0.5155(4) 0.2069(3) 0.079(3) Uani 1 1 d . . .
C12 C 0.6194(6) 0.5023(4) 0.1640(3) 0.071(2) Uani 1 1 d . . .
C13 C 0.5578(5) 0.4656(3) 0.1390(3) 0.058(2) Uani 1 1 d . . .
C14 C 0.1866(5) 0.4809(3) 0.1067(3) 0.0568(19) Uani 1 1 d . . .
C15 C 0.1393(6) 0.5316(4) 0.0922(3) 0.067(2) Uani 1 1 d . . .
C16 C 0.1657(6) 0.5596(3) 0.0535(3) 0.066(2) Uani 1 1 d . . .
C17 C 0.2366(5) 0.5344(3) 0.0296(3) 0.0562(19) Uani 1 1 d . . .
C18 C 0.2831(5) 0.4836(3) 0.0464(2) 0.0472(17) Uani 1 1 d . . .
C19 C 0.3636(5) 0.4553(3) 0.0234(2) 0.0420(15) Uani 1 1 d . . .
C20 C 0.3880(5) 0.4757(3) -0.0220(2) 0.0557(19) Uani 1 1 d . . .
C21 C 0.5168(4) 0.3435(3) 0.05574(19) 0.0326(13) Uani 1 1 d . . .
C22 C 0.6068(4) 0.3133(3) 0.0444(2) 0.0353(14) Uani 1 1 d . . .
C23 C 0.6565(5) 0.3290(3) 0.0074(2) 0.0468(17) Uani 1 1 d . . .
C24 C 0.7417(5) 0.3005(4) 0.0000(3) 0.059(2) Uani 1 1 d . . .
C25 C 0.7736(5) 0.2566(4) 0.0289(3) 0.056(2) Uani 1 1 d . . .
C26 C 0.7213(5) 0.2419(3) 0.0654(2) 0.0470(17) Uani 1 1 d . . .
C27 C 0.6705(5) 0.3287(3) 0.1859(2) 0.0460(17) Uani 1 1 d . . .
C28 C 0.7003(6) 0.3597(4) 0.2235(3) 0.060(2) Uani 1 1 d . . .
C29 C 0.6444(6) 0.3584(4) 0.2600(3) 0.074(3) Uani 1 1 d . . .
C30 C 0.5595(6) 0.3266(4) 0.2574(2) 0.065(2) Uani 1 1 d . . .
C31 C 0.5338(4) 0.2962(3) 0.2174(2) 0.0368(14) Uani 1 1 d . . .
C32 C 0.4416(4) 0.2630(3) 0.2108(2) 0.0370(14) Uani 1 1 d . . .
C33 C 0.2306(5) 0.2392(3) 0.2576(2) 0.0375(15) Uani 1 1 d . . .
C34 C 0.2277(5) 0.2826(4) 0.2959(2) 0.0562(19) Uani 1 1 d . . .
C35 C 0.1486(5) 0.2003(3) 0.2447(2) 0.0402(15) Uani 1 1 d . . .
C36 C 0.0645(6) 0.2025(3) 0.2657(3) 0.059(2) Uani 1 1 d . . .
C37 C -0.0110(6) 0.1657(4) 0.2501(3) 0.070(2) Uani 1 1 d . . .
C38 C 0.0008(5) 0.1270(4) 0.2145(3) 0.062(2) Uani 1 1 d . . .
C39 C 0.0885(5) 0.1273(3) 0.1957(2) 0.0536(18) Uani 1 1 d . . .
C40 C 0.6521(5) 0.1402(3) 0.1795(2) 0.0534(19) Uani 1 1 d . . .
C41 C 0.6743(5) 0.0815(4) 0.1921(2) 0.058(2) Uani 1 1 d . . .
C42 C 0.6345(5) 0.0359(3) 0.1684(3) 0.056(2) Uani 1 1 d . . .
C43 C 0.5731(5) 0.0477(3) 0.1310(2) 0.0443(16) Uani 1 1 d . . .
C44 C 0.5523(4) 0.1072(3) 0.1195(2) 0.0383(15) Uani 1 1 d . . .
C45 C 0.4861(4) 0.1232(3) 0.0808(2) 0.0325(13) Uani 1 1 d . . .
C46 C 0.3538(4) 0.0653(3) -0.0085(2) 0.0377(14) Uani 1 1 d . . .
C47 C 0.3605(5) -0.0016(3) -0.0041(3) 0.0538(18) Uani 1 1 d . . .
C48 C 0.2959(4) 0.0923(3) -0.0463(2) 0.0370(14) Uani 1 1 d . . .
C49 C 0.2508(5) 0.0589(3) -0.0813(2) 0.0526(18) Uani 1 1 d . . .
C50 C 0.1921(6) 0.0876(3) -0.1135(2) 0.0539(19) Uani 1 1 d . . .
C51 C 0.1812(6) 0.1473(4) -0.1114(2) 0.059(2) Uani 1 1 d . . .
C52 C 0.2325(6) 0.1789(3) -0.0766(2) 0.0544(19) Uani 1 1 d . . .
C53 C 0.4442(5) 0.1101(3) 0.2620(2) 0.0525(18) Uani 1 1 d . . .
C54 C 0.4923(6) 0.0663(4) 0.2882(3) 0.059(2) Uani 1 1 d . . .
C55 C 0.4896(5) 0.0091(4) 0.2720(3) 0.060(2) Uani 1 1 d . . .
C56 C 0.4402(5) -0.0039(3) 0.2308(2) 0.0482(17) Uani 1 1 d . . .
C57 C 0.3937(5) 0.0425(3) 0.2069(2) 0.0408(15) Uani 1 1 d . . .
C58 C 0.3385(4) 0.0326(3) 0.1630(2) 0.0367(14) Uani 1 1 d . . .
C59 C 0.3327(5) -0.0281(3) 0.1418(2) 0.0519(18) Uani 1 1 d . . .
C60 C 0.2146(4) 0.1276(3) 0.0913(2) 0.0345(14) Uani 1 1 d . . .
C61 C 0.1465(4) 0.1298(3) 0.0506(2) 0.0343(14) Uani 1 1 d . . .
C62 C 0.1187(5) 0.0796(3) 0.0259(2) 0.0435(16) Uani 1 1 d . . .
C63 C 0.0541(5) 0.0861(3) -0.0112(2) 0.0505(18) Uani 1 1 d . . .
C64 C 0.0215(5) 0.1415(4) -0.0230(2) 0.0533(19) Uani 1 1 d . . .
C65 C 0.0517(5) 0.1898(3) 0.0031(2) 0.0467(17) Uani 1 1 d . . .
C66 C 0.6023(5) 0.1529(3) -0.0231(2) 0.0477(17) Uani 1 1 d . . .
C67 C 0.6791(5) 0.1476(3) -0.0498(2) 0.0531(19) Uani 1 1 d . . .
C68 C 0.6853(5) 0.1873(4) -0.0848(3) 0.057(2) Uani 1 1 d . . .
C69 C 0.6159(5) 0.2309(3) -0.0916(2) 0.0535(19) Uani 1 1 d . . .
C70 C 0.5402(5) 0.2329(3) -0.0639(2) 0.0403(15) Uani 1 1 d . . .
C71 C 0.4644(5) 0.2790(3) -0.0680(2) 0.0448(16) Uani 1 1 d . . .
C72 C 0.4661(6) 0.3263(3) -0.1037(3) 0.063(2) Uani 1 1 d . . .
C73 C 0.2736(4) 0.3055(3) -0.0051(2) 0.0344(14) Uani 1 1 d . . .
C74 C 0.1880(5) 0.3450(3) -0.0022(2) 0.0363(14) Uani 1 1 d . . .
C75 C 0.1650(5) 0.3901(3) -0.0328(2) 0.0427(16) Uani 1 1 d . . .
C76 C 0.0883(5) 0.4264(3) -0.0260(3) 0.0535(19) Uani 1 1 d . . .
C77 C 0.0359(5) 0.4166(3) 0.0104(3) 0.0527(18) Uani 1 1 d . . .
C78 C 0.0594(5) 0.3693(3) 0.0391(2) 0.0468(17) Uani 1 1 d . . .
C79 C 0.0732(10) -0.0188(7) 0.1181(5) 0.096(4) Uiso 0.75 1 d P . .
C80 C -0.3189(11) 0.4115(7) -0.1641(6) 0.108(5) Uiso 0.75 1 d P . .
C81 C 0.2046(13) 0.2969(9) -0.1553(6) 0.198(8) Uani 1 1 d . . .
C82 C 0.2347(7) 0.3290(6) -0.1884(4) 0.094(4) Uani 1 1 d . . .
H1 H -0.0333 0.2275 0.1067 0.057 Uiso 1 1 d . . .
H2 H -0.1355 0.2522 0.1616 0.067 Uiso 1 1 d . . .
H3 H -0.0868 0.3209 0.2186 0.062 Uiso 1 1 d . . .
H4 H 0.0686 0.3596 0.2196 0.056 Uiso 1 1 d . . .
H5 H 0.3769 0.4293 0.2805 0.099 Uiso 1 1 d . . .
H6 H 0.3248 0.4865 0.2620 0.099 Uiso 1 1 d . . .
H7 H 0.2717 0.4254 0.2608 0.099 Uiso 1 1 d . . .
H8 H 0.5040 0.5007 0.2552 0.095 Uiso 1 1 d . . .
H9 H 0.6418 0.5407 0.2249 0.095 Uiso 1 1 d . . .
H10 H 0.6747 0.5181 0.1514 0.085 Uiso 1 1 d . . .
H11 H 0.5735 0.4559 0.1090 0.070 Uiso 1 1 d . . .
H12 H 0.1673 0.4616 0.1334 0.068 Uiso 1 1 d . . .
H13 H 0.0883 0.5469 0.1087 0.080 Uiso 1 1 d . . .
H14 H 0.1353 0.5957 0.0435 0.080 Uiso 1 1 d . . .
H15 H 0.2532 0.5517 0.0018 0.067 Uiso 1 1 d . . .
H16 H 0.4296 0.5092 -0.0188 0.067 Uiso 1 1 d . . .
H17 H 0.4189 0.4442 -0.0369 0.067 Uiso 1 1 d . . .
H18 H 0.3312 0.4868 -0.0392 0.067 Uiso 1 1 d . . .
H19 H 0.6320 0.3590 -0.0131 0.056 Uiso 1 1 d . . .
H20 H 0.7780 0.3117 -0.0249 0.071 Uiso 1 1 d . . .
H21 H 0.8317 0.2360 0.0241 0.067 Uiso 1 1 d . . .
H22 H 0.7438 0.2110 0.0855 0.056 Uiso 1 1 d . . .
H23 H 0.7092 0.3295 0.1606 0.055 Uiso 1 1 d . . .
H24 H 0.7583 0.3818 0.2246 0.072 Uiso 1 1 d . . .
H25 H 0.6638 0.3788 0.2872 0.089 Uiso 1 1 d . . .
H26 H 0.5194 0.3258 0.2823 0.078 Uiso 1 1 d . . .
H27 H 0.2302 0.2615 0.3239 0.067 Uiso 1 1 d . . .
H28 H 0.2807 0.3091 0.2954 0.067 Uiso 1 1 d . . .
H29 H 0.1699 0.3051 0.2927 0.067 Uiso 1 1 d . . .
H30 H 0.0577 0.2286 0.2907 0.070 Uiso 1 1 d . . .
H31 H -0.0707 0.1675 0.2640 0.083 Uiso 1 1 d . . .
H32 H -0.0495 0.1013 0.2032 0.075 Uiso 1 1 d . . .
H33 H 0.0977 0.1003 0.1712 0.064 Uiso 1 1 d . . .
H34 H 0.6805 0.1725 0.1967 0.064 Uiso 1 1 d . . .
H35 H 0.7176 0.0738 0.2174 0.071 Uiso 1 1 d . . .
H36 H 0.6482 -0.0045 0.1770 0.067 Uiso 1 1 d . . .
H37 H 0.5454 0.0158 0.1132 0.053 Uiso 1 1 d . . .
H38 H 0.3602 -0.0124 0.0270 0.064 Uiso 1 1 d . . .
H39 H 0.3070 -0.0195 -0.0205 0.064 Uiso 1 1 d . . .
H40 H 0.4178 -0.0151 -0.0163 0.064 Uiso 1 1 d . . .
H41 H 0.2602 0.0167 -0.0828 0.063 Uiso 1 1 d . . .
H42 H 0.1593 0.0654 -0.1371 0.065 Uiso 1 1 d . . .
H43 H 0.1398 0.1680 -0.1330 0.070 Uiso 1 1 d . . .
H44 H 0.2276 0.2213 -0.0759 0.065 Uiso 1 1 d . . .
H45 H 0.4461 0.1502 0.2728 0.063 Uiso 1 1 d . . .
H46 H 0.5259 0.0761 0.3163 0.071 Uiso 1 1 d . . .
H47 H 0.5213 -0.0220 0.2891 0.071 Uiso 1 1 d . . .
H48 H 0.4380 -0.0437 0.2193 0.058 Uiso 1 1 d . . .
H49 H 0.3285 -0.0575 0.1650 0.062 Uiso 1 1 d . . .
H50 H 0.2772 -0.0303 0.1216 0.062 Uiso 1 1 d . . .
H51 H 0.3880 -0.0350 0.1257 0.062 Uiso 1 1 d . . .
H52 H 0.1435 0.0412 0.0342 0.052 Uiso 1 1 d . . .
H53 H 0.0330 0.0518 -0.0281 0.061 Uiso 1 1 d . . .
H54 H -0.0218 0.1468 -0.0488 0.064 Uiso 1 1 d . . .
H55 H 0.0277 0.2284 -0.0049 0.056 Uiso 1 1 d . . .
H56 H 0.5985 0.1257 0.0015 0.057 Uiso 1 1 d . . .
H57 H 0.7264 0.1175 -0.0440 0.064 Uiso 1 1 d . . .
H58 H 0.7369 0.1848 -0.1042 0.069 Uiso 1 1 d . . .
H59 H 0.6199 0.2592 -0.1155 0.064 Uiso 1 1 d . . .
H60 H 0.4689 0.3646 -0.0899 0.076 Uiso 1 1 d . . .
H61 H 0.5210 0.3207 -0.1208 0.076 Uiso 1 1 d . . .
H62 H 0.4101 0.3233 -0.1235 0.076 Uiso 1 1 d . . .
H63 H 0.2017 0.3958 -0.0585 0.051 Uiso 1 1 d . . .
H64 H 0.0721 0.4582 -0.0467 0.064 Uiso 1 1 d . . .
H65 H -0.0163 0.4421 0.0162 0.063 Uiso 1 1 d . . .
H66 H 0.0213 0.3617 0.0641 0.056 Uiso 1 1 d . . .
H67 H 0.2208 0.3171 -0.1276 0.241 Uiso 1 1 d . . .
H68 H 0.1371 0.2932 -0.1595 0.241 Uiso 1 1 d . . .
H69 H 0.2338 0.2591 -0.1555 0.241 Uiso 1 1 d . . .
H70 H 0.1048 -0.0565 0.1151 0.113 Uiso 0.75 1 d P . .
H71 H 0.0352 -0.0115 0.0902 0.113 Uiso 0.75 1 d P . .
H72 H 0.1216 0.0119 0.1208 0.113 Uiso 0.75 1 d P . .
H73 H -0.3000 0.4434 -0.1439 0.127 Uiso 0.75 1 d P . .
H74 H -0.2796 0.4155 -0.1905 0.127 Uiso 0.75 1 d P . .
H75 H -0.3834 0.4174 -0.1750 0.127 Uiso 0.75 1 d P . .
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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O5 Mn1 O1 97.11(15) . . ?
O5 Mn1 O6 96.14(15) . . ?
O1 Mn1 O6 97.53(15) . . ?
O5 Mn1 N20 74.86(17) . . ?
O1 Mn1 N20 170.17(17) . . ?
O6 Mn1 N20 89.09(17) . . ?
O5 Mn1 N24 168.29(17) . . ?
O1 Mn1 N24 91.23(18) . . ?
O6 Mn1 N24 74.55(17) . . ?
N20 Mn1 N24 97.55(19) . . ?
O5 Mn1 N1 95.85(17) . . ?
O1 Mn1 N1 74.26(17) . . ?
O6 Mn1 N1 166.23(17) . . ?
N20 Mn1 N1 100.57(19) . . ?
N24 Mn1 N1 94.30(19) . . ?
N6 Mn2 N3 154.3(2) . . ?
N6 Mn2 O1 126.08(17) . . ?
N3 Mn2 O1 70.76(17) . . ?
N6 Mn2 O2 71.91(17) . . ?
N3 Mn2 O2 128.64(18) . . ?
O1 Mn2 O2 99.11(15) . . ?
N6 Mn2 N4 94.5(2) . . ?
N3 Mn2 N4 71.2(2) . . ?
O1 Mn2 N4 139.44(18) . . ?
O2 Mn2 N4 93.66(17) . . ?
N6 Mn2 N5 70.8(2) . . ?
N3 Mn2 N5 90.9(2) . . ?
O1 Mn2 N5 92.23(18) . . ?
O2 Mn2 N5 140.46(18) . . ?
N4 Mn2 N5 101.9(2) . . ?
O4 Mn3 O2 95.55(15) . . ?
O4 Mn3 O3 95.90(15) . . ?
O2 Mn3 O3 97.96(15) . . ?
O4 Mn3 N9 169.67(17) . . ?
O2 Mn3 N9 90.73(17) . . ?
O3 Mn3 N9 75.07(17) . . ?
O4 Mn3 N8 91.04(16) . . ?
O2 Mn3 N8 74.39(17) . . ?
O3 Mn3 N8 170.18(17) . . ?
N9 Mn3 N8 98.56(18) . . ?
O4 Mn3 N13 74.99(17) . . ?
O2 Mn3 N13 169.25(18) . . ?
O3 Mn3 N13 88.23(17) . . ?
N9 Mn3 N13 99.38(19) . . ?
N8 Mn3 N13 100.31(19) . . ?
N11 Mn4 N18 156.40(19) . . ?
N11 Mn4 O5 125.17(17) . . ?
N18 Mn4 O5 71.38(16) . . ?
N11 Mn4 O3 71.42(17) . . ?
N18 Mn4 O3 126.46(17) . . ?
O5 Mn4 O3 98.68(15) . . ?
N11 Mn4 N17 94.41(19) . . ?
N18 Mn4 N17 70.46(19) . . ?
O5 Mn4 N17 140.39(17) . . ?
O3 Mn4 N17 95.40(18) . . ?
N11 Mn4 N12 70.3(2) . . ?
N18 Mn4 N12 94.42(19) . . ?
O5 Mn4 N12 91.70(17) . . ?
O3 Mn4 N12 139.04(17) . . ?
N17 Mn4 N12 101.40(19) . . ?
N22 Mn5 N15 150.16(19) . . ?
N22 Mn5 O6 71.62(17) . . ?
N15 Mn5 O6 129.72(17) . . ?
N22 Mn5 O4 131.37(17) . . ?
N15 Mn5 O4 71.20(17) . . ?
O6 Mn5 O4 99.87(15) . . ?
N22 Mn5 N21 70.65(19) . . ?
N15 Mn5 N21 91.30(18) . . ?
O6 Mn5 N21 138.98(17) . . ?
O4 Mn5 N21 93.14(17) . . ?
N22 Mn5 N16 89.10(19) . . ?
N15 Mn5 N16 70.91(19) . . ?
O6 Mn5 N16 93.44(17) . . ?
O4 Mn5 N16 139.52(17) . . ?
N21 Mn5 N16 101.44(18) . . ?
O10 Cl1 O9 110.7(5) . . ?
O10 Cl1 O8 108.6(4) . . ?
O9 Cl1 O8 110.1(4) . . ?
O10 Cl1 O7 111.5(5) . . ?
O9 Cl1 O7 108.3(4) . . ?
O8 Cl1 O7 107.7(4) . . ?
O13 Cl2 O11 109.0(10) . . ?
O13 Cl2 O14 111.9(10) . . ?
O11 Cl2 O14 109.7(5) . . ?
O13 Cl2 O12 108.5(10) . . ?
O11 Cl2 O12 108.8(5) . . ?
O14 Cl2 O12 109.0(6) . . ?
O18 Cl3 O17 98.1(15) . . ?
O18 Cl3 O16 105.1(13) . . ?
O17 Cl3 O16 114.6(9) . . ?
O18 Cl3 O15 99.4(12) . . ?
O17 Cl3 O15 115.1(9) . . ?
O16 Cl3 O15 119.8(8) . . ?
O20 Cl4 O21 103.5(7) . . ?
O20 Cl4 O22 115.2(6) . . ?
O21 Cl4 O22 112.0(8) . . ?
O20 Cl4 O19 106.3(7) . . ?
O21 Cl4 O19 111.7(9) . . ?
O22 Cl4 O19 108.0(6) . . ?
C6 O1 Mn1 118.1(4) . . ?
C6 O1 Mn2 111.1(3) . . ?
Mn1 O1 Mn2 126.92(18) . . ?
C21 O2 Mn3 116.9(4) . . ?
C21 O2 Mn2 112.2(3) . . ?
Mn3 O2 Mn2 129.66(18) . . ?
C32 O3 Mn3 116.2(4) . . ?
C32 O3 Mn4 111.8(4) . . ?
Mn3 O3 Mn4 131.51(18) . . ?
C45 O4 Mn3 117.1(4) . . ?
C45 O4 Mn5 112.1(3) . . ?
Mn3 O4 Mn5 129.41(18) . . ?
C60 O5 Mn1 116.9(4) . . ?
C60 O5 Mn4 113.2(4) . . ?
Mn1 O5 Mn4 127.67(18) . . ?
C73 O6 Mn1 116.9(4) . . ?
C73 O6 Mn5 112.0(4) . . ?
Mn1 O6 Mn5 128.40(18) . . ?
C5 N1 C1 118.1(5) . . ?
C5 N1 Mn1 114.8(4) . . ?
C1 N1 Mn1 127.0(4) . . ?
C6 N2 N3 109.2(5) . . ?
C7 N3 N2 118.9(5) . . ?
C7 N3 Mn2 123.3(5) . . ?
N2 N3 Mn2 117.1(4) . . ?
C13 N4 C9 117.0(6) . . ?
C13 N4 Mn2 127.6(5) . . ?
C9 N4 Mn2 115.3(4) . . ?
C14 N5 C18 118.3(6) . . ?
C14 N5 Mn2 126.9(5) . . ?
C18 N5 Mn2 113.8(4) . . ?
C19 N6 N7 117.7(5) . . ?
C19 N6 Mn2 124.5(5) . . ?
N7 N6 Mn2 117.8(4) . . ?
C21 N7 N6 109.6(5) . . ?
C22 N8 C26 118.6(5) . . ?
C22 N8 Mn3 114.4(4) . . ?
C26 N8 Mn3 126.1(4) . . ?
C31 N9 C27 118.1(5) . . ?
C31 N9 Mn3 114.5(4) . . ?
C27 N9 Mn3 127.3(4) . . ?
C32 N10 N11 109.6(5) . . ?
C33 N11 N10 118.3(5) . . ?
C33 N11 Mn4 124.3(4) . . ?
N10 N11 Mn4 117.3(4) . . ?
C39 N12 C35 117.9(6) . . ?
C39 N12 Mn4 126.5(5) . . ?
C35 N12 Mn4 115.5(4) . . ?
C40 N13 C44 119.4(6) . . ?
C40 N13 Mn3 126.8(5) . . ?
C44 N13 Mn3 113.3(4) . . ?
C45 N14 N15 110.0(5) . . ?
C46 N15 N14 118.9(5) . . ?
C46 N15 Mn5 121.9(4) . . ?
N14 N15 Mn5 118.9(4) . . ?
C52 N16 C48 118.6(6) . . ?
C52 N16 Mn5 126.8(5) . . ?
C48 N16 Mn5 113.7(4) . . ?
C53 N17 C57 117.8(6) . . ?
C53 N17 Mn4 126.4(5) . . ?
C57 N17 Mn4 115.9(4) . . ?
C58 N18 N19 118.3(5) . . ?
C58 N18 Mn4 123.8(4) . . ?
N19 N18 Mn4 117.9(3) . . ?
C60 N19 N18 109.6(5) . . ?
C65 N20 C61 118.0(5) . . ?
C65 N20 Mn1 126.7(4) . . ?
C61 N20 Mn1 114.8(4) . . ?
C66 N21 C70 117.2(5) . . ?
C66 N21 Mn5 127.1(4) . . ?
C70 N21 Mn5 115.3(4) . . ?
C71 N22 N23 118.9(5) . . ?
C71 N22 Mn5 123.4(4) . . ?
N23 N22 Mn5 117.1(4) . . ?
C73 N23 N22 109.0(5) . . ?
C78 N24 C74 119.1(5) . . ?
C78 N24 Mn1 125.5(4) . . ?
C74 N24 Mn1 115.3(4) . . ?
N1 C1 C2 122.7(6) . . ?
C1 C2 C3 119.4(7) . . ?
C4 C3 C2 118.6(6) . . ?
C3 C4 C5 119.1(6) . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 122.5(6) . . ?
N2 C6 O1 126.5(6) . . ?
N2 C6 C5 116.1(5) . . ?
O1 C6 C5 117.3(5) . . ?
N3 C7 C9 114.4(6) . . ?
N3 C7 C8 123.3(7) . . ?
C9 C7 C8 122.3(6) . . ?
N4 C9 C10 121.5(7) . . ?
N4 C9 C7 115.6(6) . . ?
C10 C9 C7 122.9(7) . . ?
C11 C10 C9 118.3(8) . . ?
C12 C11 C10 119.8(8) . . ?
C11 C12 C13 118.7(8) . . ?
N4 C13 C12 124.6(7) . . ?
N5 C14 C15 123.1(7) . . ?
C14 C15 C16 119.2(7) . . ?
C15 C16 C17 118.8(7) . . ?
C16 C17 C18 119.4(7) . . ?
N5 C18 C17 121.1(7) . . ?
N5 C18 C19 116.4(6) . . ?
C17 C18 C19 122.5(7) . . ?
N6 C19 C20 126.1(6) . . ?
N6 C19 C18 113.6(6) . . ?
C20 C19 C18 120.3(6) . . ?
N7 C21 O2 125.8(5) . . ?
N7 C21 C22 116.8(5) . . ?
O2 C21 C22 117.4(5) . . ?
N8 C22 C23 121.7(6) . . ?
N8 C22 C21 115.5(5) . . ?
C23 C22 C21 122.8(6) . . ?
C22 C23 C24 119.5(7) . . ?
C25 C24 C23 119.1(7) . . ?
C24 C25 C26 119.5(7) . . ?
N8 C26 C25 121.6(7) . . ?
N9 C27 C28 123.7(6) . . ?
C27 C28 C29 118.1(7) . . ?
C28 C29 C30 120.0(7) . . ?
C29 C30 C31 118.4(7) . . ?
N9 C31 C30 121.8(6) . . ?
N9 C31 C32 116.1(5) . . ?
C30 C31 C32 122.1(6) . . ?
N10 C32 O3 126.4(6) . . ?
N10 C32 C31 115.9(5) . . ?
O3 C32 C31 117.6(5) . . ?
N11 C33 C35 114.4(6) . . ?
N11 C33 C34 124.1(6) . . ?
C35 C33 C34 121.5(6) . . ?
N12 C35 C36 121.6(6) . . ?
N12 C35 C33 115.4(5) . . ?
C36 C35 C33 123.0(6) . . ?
C35 C36 C37 119.2(7) . . ?
C38 C37 C36 119.8(7) . . ?
C37 C38 C39 117.2(7) . . ?
N12 C39 C38 124.3(7) . . ?
N13 C40 C41 121.4(7) . . ?
C42 C41 C40 119.9(6) . . ?
C41 C42 C43 119.4(6) . . ?
C42 C43 C44 119.0(7) . . ?
N13 C44 C43 120.9(6) . . ?
N13 C44 C45 117.1(5) . . ?
C43 C44 C45 122.0(6) . . ?
N14 C45 O4 125.9(5) . . ?
N14 C45 C44 116.9(5) . . ?
O4 C45 C44 117.2(5) . . ?
N15 C46 C48 115.9(5) . . ?
N15 C46 C47 123.9(6) . . ?
C48 C46 C47 120.3(6) . . ?
N16 C48 C49 121.1(6) . . ?
N16 C48 C46 115.7(5) . . ?
C49 C48 C46 123.2(6) . . ?
C50 C49 C48 119.1(6) . . ?
C51 C50 C49 119.7(7) . . ?
C50 C51 C52 118.5(7) . . ?
N16 C52 C51 122.9(7) . . ?
N17 C53 C54 124.0(7) . . ?
C55 C54 C53 117.5(7) . . ?
C54 C55 C56 120.1(7) . . ?
C55 C56 C57 118.6(7) . . ?
N17 C57 C56 122.0(6) . . ?
N17 C57 C58 115.8(5) . . ?
C56 C57 C58 122.2(6) . . ?
N18 C58 C57 114.1(6) . . ?
N18 C58 C59 125.1(6) . . ?
C57 C58 C59 120.8(5) . . ?
O5 C60 N19 125.6(5) . . ?
O5 C60 C61 117.9(5) . . ?
N19 C60 C61 116.5(5) . . ?
N20 C61 C62 121.9(6) . . ?
N20 C61 C60 115.0(5) . . ?
C62 C61 C60 123.1(6) . . ?
C61 C62 C63 118.9(6) . . ?
C64 C63 C62 119.4(6) . . ?
C63 C64 C65 119.0(6) . . ?
N20 C65 C64 122.8(6) . . ?
N21 C66 C67 124.7(6) . . ?
C68 C67 C66 117.7(7) . . ?
C67 C68 C69 119.3(6) . . ?
C70 C69 C68 119.8(6) . . ?
N21 C70 C69 121.3(6) . . ?
N21 C70 C71 115.4(5) . . ?
C69 C70 C71 123.2(6) . . ?
N22 C71 C70 114.0(6) . . ?
N22 C71 C72 125.5(6) . . ?
C70 C71 C72 120.5(6) . . ?
O6 C73 N23 126.8(6) . . ?
O6 C73 C74 117.8(5) . . ?
N23 C73 C74 115.3(5) . . ?
N24 C74 C75 121.3(6) . . ?
N24 C74 C73 115.5(5) . . ?
C75 C74 C73 123.3(6) . . ?
C76 C75 C74 119.4(6) . . ?
C77 C76 C75 119.1(6) . . ?
C76 C77 C78 119.3(6) . . ?
N24 C78 C77 121.7(6) . . ?
N25 C82 C81 177.8(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 2.165(4) . ?
Mn1 O1 2.168(4) . ?
Mn1 O6 2.189(4) . ?
Mn1 N20 2.221(5) . ?
Mn1 N24 2.230(5) . ?
Mn1 N1 2.247(5) . ?
Mn2 N6 2.173(5) . ?
Mn2 N3 2.183(5) . ?
Mn2 O1 2.186(4) . ?
Mn2 O2 2.187(4) . ?
Mn2 N4 2.295(5) . ?
Mn2 N5 2.330(5) . ?
Mn3 O4 2.151(4) . ?
Mn3 O2 2.170(4) . ?
Mn3 O3 2.177(4) . ?
Mn3 N9 2.226(5) . ?
Mn3 N8 2.236(5) . ?
Mn3 N13 2.249(5) . ?
Mn4 N11 2.171(5) . ?
Mn4 N18 2.183(5) . ?
Mn4 O5 2.191(4) . ?
Mn4 O3 2.201(4) . ?
Mn4 N17 2.301(5) . ?
Mn4 N12 2.311(5) . ?
Mn5 N22 2.173(5) . ?
Mn5 N15 2.180(5) . ?
Mn5 O6 2.189(4) . ?
Mn5 O4 2.207(4) . ?
Mn5 N21 2.290(5) . ?
Mn5 N16 2.321(5) . ?
Cl1 O10 1.391(7) . ?
Cl1 O9 1.402(6) . ?
Cl1 O8 1.414(6) . ?
Cl1 O7 1.422(6) . ?
Cl2 O13 1.271(12) . ?
Cl2 O11 1.367(6) . ?
Cl2 O14 1.373(8) . ?
Cl2 O12 1.385(7) . ?
Cl3 O18 1.262(15) . ?
Cl3 O17 1.279(10) . ?
Cl3 O16 1.309(10) . ?
Cl3 O15 1.325(11) . ?
Cl4 O20 1.353(7) . ?
Cl4 O21 1.357(13) . ?
Cl4 O22 1.376(7) . ?
Cl4 O19 1.407(10) . ?
O1 C6 1.297(7) . ?
O2 C21 1.309(7) . ?
O3 C32 1.301(7) . ?
O4 C45 1.322(7) . ?
O5 C60 1.302(7) . ?
O6 C73 1.297(7) . ?
O23 C79 1.447(19) . ?
O24 C80 1.361(18) . ?
N1 C5 1.340(8) . ?
N1 C1 1.340(8) . ?
N2 C6 1.291(7) . ?
N2 N3 1.376(7) . ?
N3 C7 1.279(8) . ?
N4 C13 1.311(9) . ?
N4 C9 1.365(8) . ?
N5 C14 1.322(9) . ?
N5 C18 1.357(9) . ?
N6 C19 1.278(8) . ?
N6 N7 1.398(7) . ?
N7 C21 1.310(7) . ?
N8 C22 1.335(8) . ?
N8 C26 1.359(8) . ?
N9 C31 1.328(8) . ?
N9 C27 1.349(8) . ?
N10 C32 1.296(8) . ?
N10 N11 1.401(7) . ?
N11 C33 1.279(8) . ?
N12 C39 1.330(9) . ?
N12 C35 1.359(8) . ?
N13 C40 1.335(8) . ?
N13 C44 1.336(8) . ?
N14 C45 1.296(7) . ?
N14 N15 1.383(7) . ?
N15 C46 1.279(8) . ?
N16 C52 1.309(8) . ?
N16 C48 1.350(8) . ?
N17 C53 1.334(8) . ?
N17 C57 1.346(8) . ?
N18 C58 1.279(7) . ?
N18 N19 1.401(7) . ?
N19 C60 1.310(8) . ?
N20 C65 1.336(8) . ?
N20 C61 1.345(8) . ?
N21 C66 1.328(8) . ?
N21 C70 1.359(8) . ?
N22 C71 1.283(8) . ?
N22 N23 1.410(7) . ?
N23 C73 1.299(7) . ?
N24 C78 1.331(8) . ?
N24 C74 1.336(8) . ?
N25 C82 1.121(13) . ?
C1 C2 1.357(10) . ?
C2 C3 1.380(10) . ?
C3 C4 1.373(10) . ?
C4 C5 1.380(9) . ?
C5 C6 1.494(8) . ?
C7 C9 1.490(10) . ?
C7 C8 1.494(10) . ?
C9 C10 1.388(10) . ?
C10 C11 1.386(12) . ?
C11 C12 1.341(12) . ?
C12 C13 1.370(11) . ?
C14 C15 1.367(10) . ?
C15 C16 1.370(12) . ?
C16 C17 1.372(11) . ?
C17 C18 1.384(9) . ?
C18 C19 1.490(9) . ?
C19 C20 1.474(9) . ?
C21 C22 1.485(8) . ?
C22 C23 1.375(8) . ?
C23 C24 1.382(10) . ?
C24 C25 1.356(11) . ?
C25 C26 1.378(10) . ?
C27 C28 1.351(10) . ?
C28 C29 1.369(11) . ?
C29 C30 1.381(10) . ?
C30 C31 1.387(9) . ?
C31 C32 1.490(8) . ?
C33 C35 1.470(9) . ?
C33 C34 1.489(9) . ?
C35 C36 1.365(9) . ?
C36 C37 1.393(11) . ?
C37 C38 1.377(12) . ?
C38 C39 1.378(10) . ?
C40 C41 1.393(10) . ?
C41 C42 1.337(11) . ?
C42 C43 1.380(10) . ?
C43 C44 1.397(9) . ?
C44 C45 1.467(8) . ?
C46 C48 1.465(9) . ?
C46 C47 1.500(9) . ?
C48 C49 1.392(9) . ?
C49 C50 1.375(10) . ?
C50 C51 1.344(10) . ?
C51 C52 1.404(10) . ?
C53 C54 1.393(10) . ?
C54 C55 1.363(11) . ?
C55 C56 1.390(10) . ?
C56 C57 1.391(9) . ?
C57 C58 1.481(9) . ?
C58 C59 1.494(9) . ?
C60 C61 1.484(8) . ?
C61 C62 1.379(8) . ?
C62 C63 1.382(9) . ?
C63 C64 1.357(10) . ?
C64 C65 1.374(10) . ?
C66 C67 1.378(9) . ?
C67 C68 1.366(10) . ?
C68 C69 1.381(10) . ?
C69 C70 1.379(9) . ?
C70 C71 1.478(9) . ?
C71 C72 1.490(9) . ?
C73 C74 1.496(8) . ?
C74 C75 1.376(8) . ?
C75 C76 1.370(9) . ?
C76 C77 1.357(10) . ?
C77 C78 1.378(9) . ?
C81 C82 1.301(17) . ?
