#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502044.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_4502044
loop_
_publ_author_name
'Lipstman, Sophia'
'Goldberg, Israel'
_publ_section_title
;
 Versatile Molecular Recognition Features of Tetra(3-pyridyl)porphyrin in
 Crystal Engineering
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4596
_journal_paper_doi               10.1021/cg1008973
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         '2(C60 H36 Cl5 Mn3 N12), C48 H40 Mn N8 O2'
_chemical_formula_sum            'C168 H112 Cl10 Mn7 N32 O2'
_chemical_formula_weight         3349.98
_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(17)
_cell_angle_beta                 90.0500(16)
_cell_angle_gamma                90.0000(6)
_cell_formula_units_Z            4
_cell_length_a                   22.7200(3)
_cell_length_b                   26.4710(4)
_cell_length_c                   26.6820(6)
_cell_measurement_reflns_used    21741
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.41
_cell_volume                     16047.1(5)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. φ and 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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37089
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.771
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     998
_refine_ls_number_reflns         18944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1541
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                9443
_reflns_number_total             18944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1008973_si_001.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502044
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 0.5000 0.0000 0.5000 0.01950(19) Uani 1 2 d S
C1 C 0.46138(18) 0.07112(14) 0.58466(15) 0.0222(9) Uani 1 1 d .
C2 C 0.48424(19) 0.11062(15) 0.61594(17) 0.0320(11) Uani 1 1 d .
H2 H 0.4628 0.1293 0.6402 0.038 Uiso 1 1 calc R
C3 C 0.54143(19) 0.11651(15) 0.60474(16) 0.0302(10) Uani 1 1 d .
H3 H 0.5681 0.1394 0.6201 0.036 Uiso 1 1 calc R
C4 C 0.44543(17) -0.08186(14) 0.43467(15) 0.0229(9) Uani 1 1 d .
C5 C 0.39008(18) -0.07840(15) 0.45910(15) 0.0245(9) Uani 1 1 d .
C6 C 0.37898(17) -0.04818(14) 0.50073(16) 0.0250(10) Uani 1 1 d .
C7 C 0.32326(18) -0.04577(16) 0.52590(17) 0.0299(10) Uani 1 1 d .
H7 H 0.2897 -0.0659 0.5186 0.036 Uiso 1 1 calc R
C8 C 0.32678(18) -0.01041(15) 0.56123(16) 0.0261(10) Uani 1 1 d .
H8 H 0.2962 -0.0007 0.5835 0.031 Uiso 1 1 calc R
C9 C 0.38479(17) 0.01028(14) 0.55974(16) 0.0241(10) Uani 1 1 d .
C10 C 0.40451(18) 0.05190(14) 0.58814(14) 0.0228(9) Uani 1 1 d .
N11 N 0.49465(14) -0.05423(12) 0.44684(12) 0.0206(7) Uani 1 1 d .
N12 N 0.41751(14) -0.01447(12) 0.52274(12) 0.0221(8) Uani 1 1 d .
C13 C 0.36054(17) 0.07711(15) 0.62108(15) 0.0252(10) Uani 1 1 d .
C14 C 0.33452(18) 0.05171(16) 0.66113(16) 0.0281(10) Uani 1 1 d .
H14 H 0.3473 0.0183 0.6684 0.034 Uiso 1 1 calc R
N15 N 0.29244(15) 0.07190(13) 0.68992(13) 0.0308(9) Uani 1 1 d .
C16 C 0.2751(2) 0.11948(16) 0.67956(17) 0.0339(11) Uani 1 1 d .
H16 H 0.2451 0.1342 0.6995 0.041 Uiso 1 1 calc R
C17 C 0.2990(2) 0.14754(16) 0.64151(16) 0.0328(11) Uani 1 1 d .
H17 H 0.2862 0.1812 0.6359 0.039 Uiso 1 1 calc R
C18 C 0.34179(19) 0.12641(15) 0.61147(16) 0.0298(10) Uani 1 1 d .
H18 H 0.3583 0.1452 0.5846 0.036 Uiso 1 1 calc R
C19 C 0.34109(18) -0.10927(14) 0.43930(15) 0.0248(10) Uani 1 1 d .
C20 C 0.32151(17) -0.15154(15) 0.46536(16) 0.0257(10) Uani 1 1 d .
H20 H 0.3411 -0.1604 0.4956 0.031 Uiso 1 1 calc R
N21 N 0.27658(15) -0.18046(12) 0.45018(13) 0.0249(8) Uani 1 1 d .
C22 C 0.24970(19) -0.16797(15) 0.40756(17) 0.0296(10) Uani 1 1 d .
H22 H 0.2177 -0.1882 0.3965 0.036 Uiso 1 1 calc R
C23 C 0.2661(2) -0.12732(17) 0.37881(16) 0.0335(11) Uani 1 1 d .
H23 H 0.2458 -0.1197 0.3486 0.040 Uiso 1 1 calc R
C24 C 0.31300(18) -0.09742(15) 0.39474(16) 0.0282(10) Uani 1 1 d .
H24 H 0.3255 -0.0693 0.3753 0.034 Uiso 1 1 calc R
Mn2 Mn 0.0000 0.0000 0.5000 0.0217(2) Uani 1 2 d S
C25 C 0.05270(18) 0.06737(14) 0.41805(16) 0.0253(10) Uani 1 1 d .
C26 C 0.0384(2) 0.10986(16) 0.38739(17) 0.0336(11) Uani 1 1 d .
H26 H 0.0636 0.1257 0.3638 0.040 Uiso 1 1 calc R
C27 C -0.01732(19) 0.12337(16) 0.39795(16) 0.0315(11) Uani 1 1 d .
H27 H -0.0387 0.1503 0.3830 0.038 Uiso 1 1 calc R
C28 C -0.03845(18) 0.08969(14) 0.43586(16) 0.0241(9) Uani 1 1 d .
C29 C -0.09463(18) 0.09163(14) 0.45709(16) 0.0261(10) Uani 1 1 d .
C30 C -0.11268(18) 0.06106(15) 0.49683(16) 0.0261(10) Uani 1 1 d .
C31 C 0.17098(18) -0.06317(16) 0.48169(16) 0.0300(10) Uani 1 1 d .
H31 H 0.2016 -0.0858 0.4908 0.036 Uiso 1 1 calc R
C32 C 0.17383(19) -0.02695(16) 0.44629(17) 0.0334(11) Uani 1 1 d .
H32 H 0.2069 -0.0195 0.4258 0.040 Uiso 1 1 calc R
C33 C 0.11838(18) -0.00185(15) 0.44499(16) 0.0270(10) Uani 1 1 d .
C34 C 0.10561(18) 0.04047(15) 0.41568(16) 0.0270(10) Uani 1 1 d .
N35 N 0.00550(14) 0.05593(11) 0.44852(12) 0.0223(8) Uani 1 1 d .
N36 N -0.08039(14) 0.02411(12) 0.52022(12) 0.0224(8) Uani 1 1 d .
C37 C -0.13814(17) 0.12679(15) 0.43556(16) 0.0254(10) Uani 1 1 d .
C38 C -0.16329(18) 0.16517(15) 0.46395(17) 0.0272(10) Uani 1 1 d .
H38 H -0.1491 0.1702 0.4971 0.033 Uiso 1 1 calc R
N39 N -0.20618(15) 0.19542(12) 0.44756(14) 0.0273(8) Uani 1 1 d .
C40 C -0.2255(2) 0.18809(17) 0.40051(18) 0.0391(12) Uani 1 1 d .
H40 H -0.2563 0.2090 0.3883 0.047 Uiso 1 1 calc R
C41 C -0.2031(2) 0.15210(17) 0.36937(19) 0.0423(12) Uani 1 1 d .
H41 H -0.2180 0.1483 0.3363 0.051 Uiso 1 1 calc R
C42 C -0.1579(2) 0.12081(17) 0.38665(18) 0.0379(12) Uani 1 1 d .
H42 H -0.1411 0.0959 0.3654 0.045 Uiso 1 1 calc R
C43 C 0.15278(17) 0.05814(15) 0.38153(16) 0.0264(10) Uani 1 1 d .
C44 C 0.17016(19) 0.02589(16) 0.34175(16) 0.0320(11) Uani 1 1 d .
H44 H 0.1489 -0.0045 0.3364 0.038 Uiso 1 1 calc R
N45 N 0.21526(16) 0.03672(13) 0.31164(14) 0.0381(10) Uani 1 1 d .
C46 C 0.2439(2) 0.08048(18) 0.31979(19) 0.0438(13) Uani 1 1 d .
H46 H 0.2769 0.0880 0.2993 0.053 Uiso 1 1 calc R
C47 C 0.2283(2) 0.11498(17) 0.35601(18) 0.0394(12) Uani 1 1 d .
H47 H 0.2489 0.1461 0.3591 0.047 Uiso 1 1 calc R
C48 C 0.18217(19) 0.10354(16) 0.38774(17) 0.0339(11) Uani 1 1 d .
H48 H 0.1708 0.1264 0.4134 0.041 Uiso 1 1 calc R
Mn3 Mn 0.2500 0.2500 0.5000 0.0216(2) Uani 1 2 d S
Cl1 Cl 0.18758(5) 0.23682(4) 0.42100(5) 0.0340(3) Uani 1 1 d .
C49 C 0.35128(18) 0.29615(15) 0.44013(15) 0.0258(10) Uani 1 1 d .
C50 C 0.40297(19) 0.28225(15) 0.41173(17) 0.0310(11) Uani 1 1 d .
H50 H 0.4296 0.3046 0.3956 0.037 Uiso 1 1 calc R
C51 C 0.40619(19) 0.23127(15) 0.41255(17) 0.0301(10) Uani 1 1 d .
H51 H 0.4358 0.2112 0.3972 0.036 Uiso 1 1 calc R
C52 C 0.35675(17) 0.21282(14) 0.44069(15) 0.0233(9) Uani 1 1 d .
C53 C 0.34539(17) 0.16179(14) 0.45079(14) 0.0214(9) Uani 1 1 d .
C54 C 0.29848(17) 0.14436(14) 0.47944(15) 0.0214(9) Uani 1 1 d .
C55 C 0.28448(18) 0.09127(15) 0.48751(15) 0.0264(10) Uani 1 1 d .
H55 H 0.3061 0.0632 0.4752 0.032 Uiso 1 1 calc R
C56 C 0.23525(18) 0.08937(14) 0.51559(16) 0.0273(10) Uani 1 1 d .
H56 H 0.2160 0.0597 0.5271 0.033 Uiso 1 1 calc R
C57 C 0.21707(18) 0.14107(14) 0.52489(15) 0.0249(10) Uani 1 1 d .
C58 C 0.16655(18) 0.15466(14) 0.55202(15) 0.0236(9) Uani 1 1 d .
N59 N 0.32313(14) 0.25306(11) 0.45758(12) 0.0203(7) Uani 1 1 d .
N60 N 0.25652(13) 0.17363(11) 0.50274(11) 0.0189(7) Uani 1 1 d .
C61 C 0.38691(17) 0.12373(14) 0.42870(16) 0.0281(9) Uani 1 1 d .
C62 C 0.42199(17) 0.09384(14) 0.45983(15) 0.0234(9) Uani 1 1 d .
H62 H 0.4206 0.0997 0.4949 0.028 Uiso 1 1 calc R
N63 N 0.45785(14) 0.05701(12) 0.44266(13) 0.0235(8) Uani 1 1 d .
C64 C 0.45998(18) 0.05042(15) 0.39362(16) 0.0270(10) Uani 1 1 d .
H64 H 0.4852 0.0248 0.3810 0.032 Uiso 1 1 calc R
C65 C 0.42796(19) 0.07836(17) 0.35974(17) 0.0337(11) Uani 1 1 d .
H65 H 0.4316 0.0723 0.3248 0.040 Uiso 1 1 calc R
C66 C 0.39039(19) 0.11537(15) 0.37737(16) 0.0276(10) Uani 1 1 d .
H66 H 0.3673 0.1348 0.3548 0.033 Uiso 1 1 calc R
C67 C 0.12994(17) 0.11257(14) 0.57304(16) 0.0238(9) Uani 1 1 d .
C68 C 0.08766(18) 0.08897(15) 0.54305(16) 0.0261(10) Uani 1 1 d .
H68 H 0.0828 0.1005 0.5096 0.031 Uiso 1 1 calc R
N69 N 0.05337(14) 0.05061(12) 0.55908(13) 0.0244(8) Uani 1 1 d .
C70 C 0.0595(2) 0.03595(16) 0.60614(17) 0.0336(11) Uani 1 1 d .
H70 H 0.0354 0.0092 0.6180 0.040 Uiso 1 1 calc R
C71 C 0.0993(2) 0.05757(19) 0.6389(2) 0.0518(15) Uani 1 1 d .
H71 H 0.1022 0.0461 0.6726 0.062 Uiso 1 1 calc R
C72 C 0.1350(2) 0.09615(18) 0.62176(18) 0.0422(13) Uani 1 1 d .
H72 H 0.1629 0.1113 0.6436 0.051 Uiso 1 1 calc R
Mn4 Mn 0.25040(3) 0.01880(3) 0.75047(3) 0.03344(17) Uani 1 1 d .
Cl2 Cl 0.34301(5) 0.00877(4) 0.79195(5) 0.0435(3) Uani 1 1 d .
Cl3 Cl 0.17799(5) 0.08210(4) 0.76927(4) 0.0395(3) Uani 1 1 d .
Cl4 Cl 0.23213(7) -0.03997(5) 0.68525(5) 0.0632(4) Uani 1 1 d .
Mn5 Mn -0.2500 0.2500 0.5000 0.0243(2) Uani 1 2 d S
Cl5 Cl -0.34438(5) 0.24263(4) 0.45119(4) 0.0316(3) Uani 1 1 d .
Mn6 Mn 0.0000 0.24222(4) 0.2500 0.0482(3) Uani 1 2 d S
C73 C -0.0540(2) 0.1366(2) 0.2501(2) 0.0484(13) Uani 1 1 d .
C74 C -0.1103(2) 0.1117(2) 0.25210(19) 0.0529(14) Uani 1 1 d .
H74 H -0.1171 0.0763 0.2545 0.063 Uiso 1 1 calc R
C75 C -0.1520(2) 0.1487(2) 0.24984(19) 0.0495(14) Uani 1 1 d .
H75 H -0.1934 0.1439 0.2492 0.059 Uiso 1 1 calc R
C76 C -0.1222(2) 0.19556(19) 0.24869(19) 0.0474(13) Uani 1 1 d .
C77 C -0.1510(2) 0.24208(19) 0.25198(19) 0.0469(13) Uani 1 1 d .
C78 C -0.1217(2) 0.28957(19) 0.25674(19) 0.0474(13) Uani 1 1 d .
C79 C -0.1501(2) 0.33526(19) 0.2662(2) 0.0498(14) Uani 1 1 d .
H79 H -0.1911 0.3399 0.2718 0.060 Uiso 1 1 calc R
C80 C -0.1081(3) 0.3721(2) 0.2659(2) 0.0537(14) Uani 1 1 d .
H80 H -0.1141 0.4072 0.2714 0.064 Uiso 1 1 calc R
C81 C -0.0540(2) 0.3482(2) 0.25585(19) 0.0468(13) Uani 1 1 d .
C82 C 0.0000 0.3745(3) 0.2500 0.0499(19) Uani 1 2 d S
C83 C 0.0000 0.1115(3) 0.2500 0.0472(18) Uani 1 2 d S
N84 N -0.06161(19) 0.18872(15) 0.24925(16) 0.0508(11) Uani 1 1 d .
N85 N -0.06160(19) 0.29597(16) 0.25133(17) 0.0508(11) Uani 1 1 d .
C86 C 0.0000 0.0554(3) 0.2500 0.052(2) Uani 1 2 d S
C87 C 0.0271(2) 0.0275(2) 0.2885(2) 0.0616(16) Uani 1 1 d .
H87 H 0.0456 0.0452 0.3151 0.074 Uiso 1 1 calc R
C88 C 0.0280(3) -0.0234(2) 0.2891(3) 0.085(2) Uani 1 1 d .
H88 H 0.0470 -0.0415 0.3152 0.102 Uiso 1 1 calc R
C89 C 0.0000 -0.0484(4) 0.2500 0.125(6) Uani 1 2 d S
H89 H 0.0000 -0.0843 0.2500 0.150 Uiso 1 2 calc SR
C90 C 0.0000 0.4288(3) 0.2500 0.0473(19) Uani 1 2 d S
C91 C -0.0329(2) 0.4583(2) 0.2173(2) 0.0579(15) Uani 1 1 d .
H91 H -0.0566 0.4405 0.1938 0.069 Uiso 1 1 calc R
C92 C -0.0352(3) 0.5083(2) 0.2151(2) 0.0602(17) Uani 1 1 d .
H92 H -0.0588 0.5262 0.1917 0.072 Uiso 1 1 calc R
C93 C 0.0000 0.5315(4) 0.2500 0.097(6) Uani 1 2 d S
H93 H 0.0000 0.5674 0.2500 0.119 Uiso 1 2 calc SR
O94 O -0.00745(17) 0.24278(13) 0.33392(15) 0.0558(10) Uani 1 1 d .
C95 C 0.0244(2) 0.25092(17) 0.3714(2) 0.0439(13) Uani 1 1 d .
H95 H 0.0657 0.2537 0.3670 0.053 Uiso 1 1 calc R
N96 N 0.0018(2) 0.25587(15) 0.41763(18) 0.0518(12) Uani 1 1 d .
C97 C 0.0396(3) 0.2641(3) 0.4609(2) 0.090(2) Uani 1 1 d .
H97A H 0.0376 0.2347 0.4831 0.135 Uiso 1 1 calc R
H97B H 0.0264 0.2943 0.4790 0.135 Uiso 1 1 calc R
H97C H 0.0803 0.2690 0.4496 0.135 Uiso 1 1 calc R
C98 C -0.0605(3) 0.2543(2) 0.4267(2) 0.0605(16) Uani 1 1 d .
H98A H -0.0814 0.2515 0.3947 0.091 Uiso 1 1 calc R
H98B H -0.0727 0.2854 0.4438 0.091 Uiso 1 1 calc R
H98C H -0.0699 0.2251 0.4477 0.091 Uiso 1 1 calc R
C99 C -0.2159(2) 0.24351(19) 0.2509(2) 0.0493(14) Uani 1 1 d .
C100 C -0.2483(3) 0.2552(2) 0.2933(3) 0.076(2) Uani 1 1 d .
H100 H -0.2274 0.2613 0.3236 0.092 Uiso 1 1 calc R
N101 N -0.3063(4) 0.2583(3) 0.2944(4) 0.110(3) Uani 1 1 d .
C102 C -0.3346(5) 0.2493(4) 0.2503(7) 0.122(5) Uani 1 1 d .
H102 H -0.3763 0.2510 0.2496 0.146 Uiso 1 1 calc R
C103 C -0.3047(4) 0.2374(3) 0.2059(4) 0.101(3) Uani 1 1 d .
H103 H -0.3256 0.2306 0.1758 0.121 Uiso 1 1 calc R
C104 C -0.2476(3) 0.2360(2) 0.2073(3) 0.0678(17) Uani 1 1 d .
H104 H -0.2268 0.2295 0.1771 0.081 Uiso 1 1 calc R
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
N12 Mn1 N12 180.0 . 5_656
N12 Mn1 N11 88.80(13) . 5_656
N12 Mn1 N11 91.20(13) 5_656 5_656
N12 Mn1 N11 91.20(13) . .
N12 Mn1 N11 88.80(13) 5_656 .
N11 Mn1 N11 180.0 5_656 .
N12 Mn1 N63 86.52(12) . .
N12 Mn1 N63 93.48(12) 5_656 .
N11 Mn1 N63 91.43(12) 5_656 .
N11 Mn1 N63 88.57(12) . .
N12 Mn1 N63 93.48(12) . 5_656
N12 Mn1 N63 86.52(12) 5_656 5_656
N11 Mn1 N63 88.57(12) 5_656 5_656
N11 Mn1 N63 91.43(12) . 5_656
N63 Mn1 N63 180.00(12) . 5_656
N11 C1 C10 126.5(3) 5_656 .
N11 C1 C2 109.2(3) 5_656 .
C10 C1 C2 124.3(4) . .
C3 C2 C1 107.8(4) . .
C3 C2 H2 126.1 . .
C1 C2 H2 126.1 . .
C2 C3 C4 107.0(4) . 5_656
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 5_656 .
N11 C4 C5 125.3(4) . .
N11 C4 C3 110.2(3) . 5_656
C5 C4 C3 124.5(4) . 5_656
C6 C5 C4 124.4(4) . .
C6 C5 C19 117.8(4) . .
C4 C5 C19 117.8(4) . .
N12 C6 C5 126.5(4) . .
N12 C6 C7 109.4(3) . .
C5 C6 C7 124.0(4) . .
C8 C7 C6 108.1(4) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 107.8(4) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N12 C9 C10 125.2(3) . .
N12 C9 C8 109.3(3) . .
C10 C9 C8 125.3(4) . .
C1 C10 C9 123.0(4) . .
C1 C10 C13 119.9(3) . .
C9 C10 C13 117.0(3) . .
C4 N11 C1 105.8(3) . 5_656
C4 N11 Mn1 126.3(3) . .
C1 N11 Mn1 127.9(3) 5_656 .
C6 N12 C9 105.4(3) . .
C6 N12 Mn1 125.9(3) . .
C9 N12 Mn1 128.4(3) . .
C14 C13 C18 117.5(4) . .
C14 C13 C10 121.4(4) . .
C18 C13 C10 121.0(4) . .
N15 C14 C13 123.4(4) . .
N15 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 N15 C16 117.6(4) . .
C14 N15 Mn4 116.6(3) . .
C16 N15 Mn4 125.6(3) . .
N15 C16 C17 122.9(4) . .
N15 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C16 C17 C18 119.4(4) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C17 C18 C13 119.2(4) . .
C17 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
C24 C19 C20 117.7(4) . .
C24 C19 C5 121.9(4) . .
C20 C19 C5 120.5(4) . .
N21 C20 C19 123.6(4) . .
N21 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
C22 N21 C20 117.7(4) . .
C22 N21 Mn5 124.0(3) . 3_545
C20 N21 Mn5 118.2(3) . 3_545
N21 C22 C23 123.2(4) . .
N21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C22 C23 C24 118.8(4) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C19 C24 C23 119.0(4) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
N36 Mn2 N36 180.0 . 5_556
N36 Mn2 N35 89.63(13) . 5_556
N36 Mn2 N35 90.37(13) 5_556 5_556
N36 Mn2 N35 90.37(13) . .
N36 Mn2 N35 89.63(13) 5_556 .
N35 Mn2 N35 179.998(1) 5_556 .
N36 Mn2 N69 83.95(12) . 5_556
N36 Mn2 N69 96.04(12) 5_556 5_556
N35 Mn2 N69 90.34(12) 5_556 5_556
N35 Mn2 N69 89.66(12) . 5_556
N36 Mn2 N69 96.05(12) . .
N36 Mn2 N69 83.96(12) 5_556 .
N35 Mn2 N69 89.66(12) 5_556 .
N35 Mn2 N69 90.34(12) . .
N69 Mn2 N69 179.998(1) 5_556 .
N35 C25 C34 125.7(4) . .
N35 C25 C26 109.5(3) . .
C34 C25 C26 124.8(4) . .
C27 C26 C25 107.7(4) . .
C27 C26 H26 126.2 . .
C25 C26 H26 126.2 . .
C26 C27 C28 107.4(4) . .
C26 C27 H27 126.3 . .
C28 C27 H27 126.3 . .
N35 C28 C29 125.8(4) . .
N35 C28 C27 109.4(3) . .
C29 C28 C27 124.8(4) . .
C30 C29 C28 123.7(4) . .
C30 C29 C37 117.7(4) . .
C28 C29 C37 118.5(4) . .
N36 C30 C29 127.0(4) . .
N36 C30 C31 109.7(4) . 5_556
C29 C30 C31 123.3(4) . 5_556
C32 C31 C30 107.2(4) . 5_556
C32 C31 H31 126.4 . .
C30 C31 H31 126.4 5_556 .
C31 C32 C33 107.8(4) . .
C31 C32 H32 126.1 . .
C33 C32 H32 126.1 . .
C34 C33 N36 125.6(4) . 5_556
C34 C33 C32 124.8(4) . .
N36 C33 C32 109.5(4) 5_556 .
C33 C34 C25 124.1(4) . .
C33 C34 C43 116.6(4) . .
C25 C34 C43 119.3(4) . .
C25 N35 C28 106.0(3) . .
C25 N35 Mn2 127.5(3) . .
C28 N35 Mn2 126.4(3) . .
C30 N36 C33 105.8(3) . 5_556
C30 N36 Mn2 126.2(3) . .
C33 N36 Mn2 127.3(3) 5_556 .
C42 C37 C38 117.5(4) . .
C42 C37 C29 120.7(4) . .
C38 C37 C29 121.7(4) . .
N39 C38 C37 124.1(4) . .
N39 C38 H38 118.0 . .
C37 C38 H38 118.0 . .
C38 N39 C40 117.2(4) . .
C38 N39 Mn5 120.4(3) . .
C40 N39 Mn5 122.1(3) . .
N39 C40 C41 123.3(4) . .
N39 C40 H40 118.3 . .
C41 C40 H40 118.3 . .
C40 C41 C42 119.2(5) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
C37 C42 C41 118.7(4) . .
C37 C42 H42 120.7 . .
C41 C42 H42 120.7 . .
C48 C43 C44 118.5(4) . .
C48 C43 C34 123.3(4) . .
C44 C43 C34 118.2(4) . .
N45 C44 C43 122.4(4) . .
N45 C44 H44 118.8 . .
C43 C44 H44 118.8 . .
C44 N45 C46 117.3(4) . .
C44 N45 Mn4 123.3(3) . 6
C46 N45 Mn4 119.2(3) . 6
N45 C46 C47 124.1(4) . .
N45 C46 H46 118.0 . .
C47 C46 H46 118.0 . .
C46 C47 C48 118.7(4) . .
C46 C47 H47 120.6 . .
C48 C47 H47 120.6 . .
C47 C48 C43 118.9(4) . .
C47 C48 H48 120.6 . .
C43 C48 H48 120.6 . .
N59 Mn3 N59 180.00(16) . 7_556
N59 Mn3 N60 90.00(12) . .
N59 Mn3 N60 90.00(12) 7_556 .
N59 Mn3 N60 89.99(12) . 7_556
N59 Mn3 N60 90.01(12) 7_556 7_556
N60 Mn3 N60 179.998(1) . 7_556
N59 Mn3 Cl1 89.97(10) . .
N59 Mn3 Cl1 90.03(10) 7_556 .
N60 Mn3 Cl1 86.24(9) . .
N60 Mn3 Cl1 93.76(9) 7_556 .
N59 Mn3 Cl1 90.03(10) . 7_556
N59 Mn3 Cl1 89.97(10) 7_556 7_556
N60 Mn3 Cl1 93.76(9) . 7_556
N60 Mn3 Cl1 86.23(9) 7_556 7_556
Cl1 Mn3 Cl1 180.00(3) . 7_556
C58 C49 N59 126.1(4) 7_556 .
C58 C49 C50 124.0(4) 7_556 .
N59 C49 C50 110.0(3) . .
C51 C50 C49 106.8(4) . .
C51 C50 H50 126.6 . .
C49 C50 H50 126.6 . .
C50 C51 C52 107.8(4) . .
C50 C51 H51 126.1 . .
C52 C51 H51 126.1 . .
N59 C52 C53 125.2(3) . .
N59 C52 C51 109.9(3) . .
C53 C52 C51 124.9(4) . .
C54 C53 C52 124.5(3) . .
C54 C53 C61 118.4(3) . .
C52 C53 C61 117.1(3) . .
N60 C54 C53 126.3(3) . .
N60 C54 C55 108.9(3) . .
C53 C54 C55 124.7(3) . .
C56 C55 C54 107.4(3) . .
C56 C55 H55 126.3 . .
C54 C55 H55 126.3 . .
C55 C56 C57 107.2(4) . .
C55 C56 H56 126.4 . .
C57 C56 H56 126.4 . .
N60 C57 C58 126.4(3) . .
N60 C57 C56 109.4(3) . .
C58 C57 C56 124.3(4) . .
C49 C58 C57 124.1(4) 7_556 .
C49 C58 C67 118.8(3) 7_556 .
C57 C58 C67 117.1(3) . .
C52 N59 C49 105.5(3) . .
C52 N59 Mn3 127.4(2) . .
C49 N59 Mn3 127.0(2) . .
C54 N60 C57 107.0(3) . .
C54 N60 Mn3 126.5(2) . .
C57 N60 Mn3 126.3(2) . .
C66 C61 C62 117.6(4) . .
C66 C61 C53 122.0(4) . .
C62 C61 C53 120.3(4) . .
N63 C62 C61 123.5(4) . .
N63 C62 H62 118.3 . .
C61 C62 H62 118.3 . .
C64 N63 C62 117.0(4) . .
C64 N63 Mn1 123.0(3) . .
C62 N63 Mn1 119.2(3) . .
N63 C64 C65 124.1(4) . .
N63 C64 H64 118.0 . .
C65 C64 H64 118.0 . .
C64 C65 C66 118.9(4) . .
C64 C65 H65 120.5 . .
C66 C65 H65 120.5 . .
C65 C66 C61 118.9(4) . .
C65 C66 H66 120.5 . .
C61 C66 H66 120.5 . .
C72 C67 C68 117.2(4) . .
C72 C67 C58 122.9(4) . .
C68 C67 C58 120.0(4) . .
N69 C68 C67 123.5(4) . .
N69 C68 H68 118.3 . .
C67 C68 H68 118.3 . .
C70 N69 C68 117.5(4) . .
C70 N69 Mn2 120.9(3) . .
C68 N69 Mn2 120.3(3) . .
N69 C70 C71 123.2(4) . .
N69 C70 H70 118.4 . .
C71 C70 H70 118.4 . .
C70 C71 C72 118.7(5) . .
C70 C71 H71 120.6 . .
C72 C71 H71 120.6 . .
C67 C72 C71 119.9(4) . .
C67 C72 H72 120.1 . .
C71 C72 H72 120.1 . .
N45 Mn4 N15 175.84(13) 6_556 .
N45 Mn4 Cl4 92.31(9) 6_556 .
N15 Mn4 Cl4 87.64(9) . .
N45 Mn4 Cl2 84.72(10) 6_556 .
N15 Mn4 Cl2 91.53(9) . .
Cl4 Mn4 Cl2 114.85(6) . .
N45 Mn4 Cl3 93.35(9) 6_556 .
N15 Mn4 Cl3 90.29(8) . .
Cl4 Mn4 Cl3 119.45(6) . .
Cl2 Mn4 Cl3 125.69(5) . .
N39 Mn5 N39 180.00(15) . 7_456
N39 Mn5 N21 87.86(12) . 5_556
N39 Mn5 N21 92.14(12) 7_456 5_556
N39 Mn5 N21 92.14(12) . 3_455
N39 Mn5 N21 87.86(12) 7_456 3_455
N21 Mn5 N21 179.997(1) 5_556 3_455
N39 Mn5 Cl5 89.68(9) . 7_456
N39 Mn5 Cl5 90.33(9) 7_456 7_456
N21 Mn5 Cl5 89.27(9) 5_556 7_456
N21 Mn5 Cl5 90.73(9) 3_455 7_456
N39 Mn5 Cl5 90.32(9) . .
N39 Mn5 Cl5 89.68(9) 7_456 .
N21 Mn5 Cl5 90.73(9) 5_556 .
N21 Mn5 Cl5 89.27(9) 3_455 .
Cl5 Mn5 Cl5 180.0 7_456 .
N84 Mn6 N84 89.3(2) . 2
N84 Mn6 N85 90.81(17) . .
N84 Mn6 N85 178.40(18) 2 .
N84 Mn6 N85 178.40(18) . 2
N84 Mn6 N85 90.81(17) 2 2
N85 Mn6 N85 89.1(2) . 2
N84 Mn6 O94 92.76(16) . 2
N84 Mn6 O94 87.77(16) 2 2
N85 Mn6 O94 93.81(16) . 2
N85 Mn6 O94 85.65(16) 2 2
N84 Mn6 O94 87.78(16) . .
N84 Mn6 O94 92.77(16) 2 .
N85 Mn6 O94 85.65(16) . .
N85 Mn6 O94 93.81(16) 2 .
O94 Mn6 O94 179.24(18) 2 .
N84 C73 C83 125.5(5) . .
N84 C73 C74 110.2(5) . .
C83 C73 C74 124.3(5) . .
C75 C74 C73 106.6(5) . .
C75 C74 H74 126.7 . .
C73 C74 H74 126.7 . .
C74 C75 C76 107.4(5) . .
C74 C75 H75 126.3 . .
C76 C75 H75 126.3 . .
N84 C76 C77 125.3(5) . .
N84 C76 C75 111.1(5) . .
C77 C76 C75 123.3(5) . .
C76 C77 C78 124.3(5) . .
C76 C77 C99 119.2(5) . .
C78 C77 C99 116.4(5) . .
N85 C78 C79 111.7(5) . .
N85 C78 C77 124.0(5) . .
C79 C78 C77 124.3(5) . .
C80 C79 C78 107.1(5) . .
C80 C79 H79 126.5 . .
C78 C79 H79 126.5 . .
C79 C80 C81 106.9(5) . .
C79 C80 H80 126.6 . .
C81 C80 H80 126.6 . .
N85 C81 C80 110.7(5) . .
N85 C81 C82 125.6(5) . .
C80 C81 C82 123.7(5) . .
C81 C82 C81 121.3(7) 2 .
C81 C82 C90 119.4(3) 2 .
C81 C82 C90 119.4(3) . .
C73 C83 C73 123.2(7) . 2
C73 C83 C86 118.4(3) . .
C73 C83 C86 118.4(3) 2 .
C76 N84 C73 104.6(4) . .
C76 N84 Mn6 127.2(3) . .
C73 N84 Mn6 128.2(4) . .
C78 N85 C81 103.5(4) . .
C78 N85 Mn6 127.3(3) . .
C81 N85 Mn6 128.3(3) . .
C87 C86 C87 116.5(7) . 2
C87 C86 C83 121.7(4) . .
C87 C86 C83 121.7(4) 2 .
C88 C87 C86 122.8(7) . .
C88 C87 H87 118.6 . .
C86 C87 H87 118.6 . .
C87 C88 C89 117.4(8) . .
C87 C88 H88 121.3 . .
C89 C88 H88 121.3 . .
C88 C89 C88 123.1(10) . 2
C88 C89 H89 118.5 . .
C88 C89 H89 118.5 2 .
C91 C90 C91 111.7(7) 2 .
C91 C90 C82 124.1(4) 2 .
C91 C90 C82 124.1(4) . .
C92 C91 C90 127.5(7) . .
C92 C91 H91 116.2 . .
C90 C91 H91 116.2 . .
C91 C92 C93 113.3(7) . .
C91 C92 H92 123.3 . .
C93 C92 H92 123.3 . .
C92 C93 C92 126.6(9) 2 .
C92 C93 H93 116.7 2 .
C92 C93 H93 116.7 . .
C95 O94 Mn6 138.9(4) . .
O94 C95 N96 122.0(5) . .
O94 C95 H95 119.0 . .
N96 C95 H95 119.0 . .
C95 N96 C98 121.9(5) . .
C95 N96 C97 121.2(5) . .
C98 N96 C97 116.9(5) . .
N96 C97 H97A 109.5 . .
N96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N96 C98 H98A 109.5 . .
N96 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N96 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C104 C99 C100 116.3(6) . .
C104 C99 C77 122.2(5) . .
C100 C99 C77 121.4(6) . .
N101 C100 C99 124.3(8) . .
N101 C100 H100 117.9 . .
C99 C100 H100 117.9 . .
C100 N101 C102 116.0(8) . .
N101 C102 C103 122.8(9) . .
N101 C102 H102 118.6 . .
C103 C102 H102 118.6 . .
C104 C103 C102 117.8(9) . .
C104 C103 H103 121.1 . .
C102 C103 H103 121.1 . .
C103 C104 C99 122.7(8) . .
C103 C104 H104 118.7 . .
C99 C104 H104 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N12 2.007(3) .
Mn1 N12 2.007(3) 5_656
Mn1 N11 2.022(3) 5_656
Mn1 N11 2.022(3) .
Mn1 N63 2.352(3) .
Mn1 N63 2.352(3) 5_656
C1 N11 1.381(5) 5_656
C1 C10 1.392(5) .
C1 C2 1.435(6) .
C2 C3 1.343(6) .
C2 H2 0.9500 .
C3 C4 1.427(6) 5_656
C3 H3 0.9500 .
C4 N11 1.375(5) .
C4 C5 1.420(6) .
C4 C3 1.427(6) 5_656
C5 C6 1.392(6) .
C5 C19 1.478(6) .
C6 N12 1.381(5) .
C6 C7 1.435(6) .
C7 C8 1.331(6) .
C7 H7 0.9500 .
C8 C9 1.428(5) .
C8 H8 0.9500 .
C9 N12 1.399(5) .
C9 C10 1.410(5) .
C10 C13 1.489(5) .
N11 C1 1.381(5) 5_656
C13 C14 1.394(6) .
C13 C18 1.396(6) .
C14 N15 1.339(5) .
C14 H14 0.9500 .
N15 C16 1.348(5) .
N15 Mn4 2.345(3) .
C16 C17 1.370(6) .
C16 H16 0.9500 .
C17 C18 1.379(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.385(6) .
C19 C20 1.391(5) .
C20 N21 1.338(5) .
C20 H20 0.9500 .
N21 C22 1.332(5) .
N21 Mn5 2.350(3) 3_545
C22 C23 1.373(6) .
C22 H22 0.9500 .
C23 C24 1.394(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
Mn2 N36 2.009(3) .
Mn2 N36 2.009(3) 5_556
Mn2 N35 2.023(3) 5_556
Mn2 N35 2.024(3) .
Mn2 N69 2.397(3) 5_556
Mn2 N69 2.397(3) .
C25 N35 1.380(5) .
C25 C34 1.399(5) .
C25 C26 1.428(6) .
C26 C27 1.345(6) .
C26 H26 0.9500 .
C27 C28 1.432(6) .
C27 H27 0.9500 .
C28 N35 1.382(5) .
C28 C29 1.398(6) .
C29 C30 1.396(6) .
C29 C37 1.474(6) .
C30 N36 1.372(5) .
C30 C31 1.445(6) 5_556
C31 C32 1.348(6) .
C31 C30 1.445(6) 5_556
C31 H31 0.9500 .
C32 C33 1.425(6) .
C32 H32 0.9500 .
C33 C34 1.396(6) .
C33 N36 1.399(5) 5_556
C34 C43 1.483(6) .
N36 C33 1.399(5) 5_556
C37 C42 1.389(6) .
C37 C38 1.390(6) .
C38 N39 1.335(5) .
C38 H38 0.9500 .
N39 C40 1.343(6) .
N39 Mn5 2.245(3) .
C40 C41 1.363(6) .
C40 H40 0.9500 .
C41 C42 1.397(6) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.385(6) .
C43 C44 1.418(6) .
C44 N45 1.334(5) .
C44 H44 0.9500 .
N45 C46 1.346(6) .
N45 Mn4 2.337(4) 6
C46 C47 1.376(6) .
C46 H46 0.9500 .
C47 C48 1.382(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
Mn3 N59 2.013(3) .
Mn3 N59 2.013(3) 7_556
Mn3 N60 2.028(3) .
Mn3 N60 2.028(3) 7_556
Mn3 Cl1 2.5633(12) .
Mn3 Cl1 2.5634(12) 7_556
C49 C58 1.380(5) 7_556
C49 N59 1.388(5) .
C49 C50 1.446(6) .
C50 C51 1.352(6) .
C50 H50 0.9500 .
C51 C52 1.437(6) .
C51 H51 0.9500 .
C52 N59 1.386(5) .
C52 C53 1.401(5) .
C53 C54 1.391(5) .
C53 C61 1.501(5) .
C54 N60 1.377(5) .
C54 C55 1.457(5) .
C55 C56 1.348(6) .
C55 H55 0.9500 .
C56 C57 1.451(5) .
C56 H56 0.9500 .
C57 N60 1.377(5) .
C57 C58 1.404(5) .
C58 C49 1.380(5) 7_556
C58 C67 1.500(5) .
C61 C66 1.390(6) .
C61 C62 1.396(6) .
C62 N63 1.351(5) .
C62 H62 0.9500 .
N63 C64 1.321(5) .
C64 C65 1.376(6) .
C64 H64 0.9500 .
C65 C66 1.382(6) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C72 1.375(6) .
C67 C68 1.397(6) .
C68 N69 1.350(5) .
C68 H68 0.9500 .
N69 C70 1.322(5) .
C70 C71 1.381(6) .
C70 H70 0.9500 .
C71 C72 1.381(6) .
C71 H71 0.9500 .
C72 H72 0.9500 .
Mn4 N45 2.337(4) 6_556
Mn4 Cl4 2.3705(14) .
Mn4 Cl2 2.3915(14) .
Mn4 Cl3 2.4015(13) .
Mn5 N39 2.245(3) 7_456
Mn5 N21 2.350(3) 5_556
Mn5 N21 2.350(3) 3_455
Mn5 Cl5 2.5153(11) 7_456
Mn5 Cl5 2.5154(11) .
Mn6 N84 1.991(4) .
Mn6 N84 1.991(4) 2
Mn6 N85 1.996(4) .
Mn6 N85 1.996(4) 2
Mn6 O94 2.246(4) 2
Mn6 O94 2.246(4) .
C73 N84 1.391(6) .
C73 C83 1.395(6) .
C73 C74 1.440(7) .
C74 C75 1.365(7) .
C74 H74 0.9500 .
C75 C76 1.412(7) .
C75 H75 0.9500 .
C76 N84 1.389(6) .
C76 C77 1.397(7) .
C77 C78 1.428(7) .
C77 C99 1.477(7) .
C78 N85 1.383(6) .
C78 C79 1.395(7) .
C79 C80 1.365(7) .
C79 H79 0.9500 .
C80 C81 1.408(7) .
C80 H80 0.9500 .
C81 N85 1.398(6) .
C81 C82 1.420(6) .
C82 C81 1.420(6) 2
C82 C90 1.439(10) .
C83 C73 1.395(6) 2
C83 C86 1.485(10) .
C86 C87 1.406(7) .
C86 C87 1.407(7) 2
C87 C88 1.347(8) .
C87 H87 0.9500 .
C88 C89 1.388(8) .
C88 H88 0.9500 .
C89 C88 1.388(8) 2
C89 H89 0.9500 .
C90 C91 1.388(7) 2
C90 C91 1.388(7) .
C91 C92 1.326(8) .
C91 H91 0.9500 .
C92 C93 1.373(7) .
C92 H92 0.9500 .
C93 C92 1.373(7) 2
C93 H93 0.9500 .
O94 C95 1.252(6) .
C95 N96 1.342(7) .
C95 H95 0.9500 .
N96 C98 1.436(7) .
N96 C97 1.455(8) .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C104 1.381(8) .
C99 C100 1.385(8) .
C100 N101 1.320(10) .
C100 H100 0.9500 .
N101 C102 1.363(14) .
C102 C103 1.400(15) .
C102 H102 0.9500 .
C103 C104 1.299(9) .
C103 H103 0.9500 .
C104 H104 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.185 0.011 0.083 8 1 ' '
2 0.815 0.011 0.417 8 1 ' '
3 0.500 0.234 0.250 602 296 ' '
4 1.000 0.266 0.750 602 295 ' '
5 0.685 0.489 0.583 8 1 ' '
6 0.315 0.489 0.917 8 1 ' '
7 0.685 0.511 0.083 8 1 ' '
8 0.315 0.511 0.417 8 1 ' '
9 1.000 0.734 0.250 602 296 ' '
10 0.500 0.766 0.750 602 295 ' '
11 0.185 0.989 0.583 8 1 ' '
12 0.815 0.989 0.917 8 1 ' '
