#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:59:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179874 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017011.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_7017011
loop_
_publ_author_name
'Tong, Lok H.'
'Pengo, Paolo'
'Clegg, William'
'Lowe, John P.'
'Raithby, Paul R.'
'Sanders, Jeremy K. M.'
'Pascu, Sofia I.'
_publ_section_title
;
 Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI):
 investigations by synchrotron X-ray diffraction and NMR spectroscopy.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10833
_journal_page_last               10842
_journal_paper_doi               10.1039/c1dt10880h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C121 H157 Cl3 N8, C26 H30 N2 O4'
_chemical_formula_sum            'C147 H187 Cl3 N10 O4'
_chemical_formula_weight         2264.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-12-19
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                112.645(2)
_cell_angle_beta                 95.228(2)
_cell_angle_gamma                103.286(2)
_cell_formula_units_Z            1
_cell_length_a                   13.465(2)
_cell_length_b                   16.552(3)
_cell_length_c                   16.697(3)
_cell_measurement_reflns_used    4844
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.25
_cell_volume                     3275.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6709
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24342
_diffrn_reflns_theta_full        21.654
_diffrn_reflns_theta_max         23.536
_diffrn_reflns_theta_min         2.257
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       lath
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1925
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.041645
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.34 1.35 0.834
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1448
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1160
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5490
_reflns_number_total             11417
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2169(10)
_oxford_structure_analysis_title 'san0007 in P-1'
_cod_data_source_file            c1dt10880h.txt
_cod_data_source_block           san0007
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7017011
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1048(4) 0.0811(3) -0.0062(3) 0.0351 1.0000 Uani . . . .
N2 N 0.1897(4) -0.0569(3) -0.0814(3) 0.0354 1.0000 Uani . . . .
N3 N 0.2514(4) -0.0636(3) 0.1020(3) 0.0360 1.0000 Uani . . . .
N4 N 0.1721(4) 0.0778(3) 0.1773(3) 0.0356 1.0000 Uani . . . .
N5 N 0.3875(4) 0.1782(3) 0.0949(4) 0.0443 1.0000 Uani . . . .
O1 O 0.3487(3) 0.1810(3) -0.0383(3) 0.0502 1.0000 Uani . . . .
O2 O 0.4402(4) 0.1847(3) 0.2316(3) 0.0519 1.0000 Uani . . . .
C1 C 0.0666(4) 0.1455(4) 0.0505(4) 0.0349 1.0000 Uani . . . .
C2 C 0.0270(5) 0.1908(4) 0.0024(4) 0.0383 1.0000 Uani . . . .
C3 C 0.0436(5) 0.1544(4) -0.0811(4) 0.0405 1.0000 Uani . . . .
C4 C 0.0937(4) 0.0827(4) -0.0876(4) 0.0339 1.0000 Uani . . . .
C5 C 0.1272(4) 0.0250(4) -0.1594(4) 0.0362 1.0000 Uani . . . .
C6 C 0.1681(4) -0.0441(4) -0.1573(4) 0.0348 1.0000 Uani . . . .
C7 C 0.1955(5) -0.1138(4) -0.2321(4) 0.0421 1.0000 Uani . . . .
C8 C 0.2323(4) -0.1662(4) -0.1982(4) 0.0380 1.0000 Uani . . . .
C9 C 0.2294(4) -0.1294(3) -0.1044(4) 0.0351 1.0000 Uani . . . .
C10 C 0.2689(4) -0.1625(4) -0.0477(4) 0.0365 1.0000 Uani . . . .
C11 C 0.2798(4) -0.1351(4) 0.0423(4) 0.0343 1.0000 Uani . . . .
C12 C 0.3318(4) -0.1708(4) 0.0927(4) 0.0362 1.0000 Uani . . . .
C13 C 0.3364(5) -0.1205(4) 0.1818(4) 0.0393 1.0000 Uani . . . .
C14 C 0.2842(4) -0.0521(4) 0.1870(4) 0.0344 1.0000 Uani . . . .
C15 C 0.2673(4) 0.0173(4) 0.2619(4) 0.0382 1.0000 Uani . . . .
C16 C 0.2153(5) 0.0805(4) 0.2558(4) 0.0398 1.0000 Uani . . . .
C17 C 0.1950(5) 0.1542(4) 0.3301(4) 0.0401 1.0000 Uani . . . .
C18 C 0.1371(4) 0.1924(4) 0.2948(4) 0.0386 1.0000 Uani . . . .
C19 C 0.1240(4) 0.1453(4) 0.1986(4) 0.0349 1.0000 Uani . . . .
C20 C 0.0732(4) 0.1720(4) 0.1414(4) 0.0361 1.0000 Uani . . . .
C21 C 0.3082(5) 0.0243(4) 0.3510(4) 0.0445 1.0000 Uani . . . .
C22 C 0.4064(6) 0.0799(5) 0.3973(5) 0.0553 1.0000 Uani . . . .
C23 C 0.4423(6) 0.0868(6) 0.4816(5) 0.0692 1.0000 Uani . . . .
C24 C 0.3798(7) 0.0382(6) 0.5185(5) 0.0715 1.0000 Uani . . . .
C25 C 0.2819(7) -0.0198(5) 0.4711(5) 0.0639 1.0000 Uani . . . .
C26 C 0.2456(5) -0.0269(4) 0.3871(4) 0.0496 1.0000 Uani . . . .
C27 C 0.1256(5) 0.0455(4) -0.2396(4) 0.0383 1.0000 Uani . . . .
C28 C 0.2116(5) 0.1077(4) -0.2432(4) 0.0437 1.0000 Uani . . . .
C29 C 0.2115(6) 0.1305(4) -0.3153(4) 0.0527 1.0000 Uani . . . .
C30 C 0.1257(6) 0.0913(4) -0.3834(5) 0.0539 1.0000 Uani . . . .
C31 C 0.0388(6) 0.0304(5) -0.3796(4) 0.0527 1.0000 Uani . . . .
C32 C 0.0387(5) 0.0074(4) -0.3077(4) 0.0485 1.0000 Uani . . . .
C33 C 0.1854(6) -0.1276(5) -0.3270(4) 0.0580 1.0000 Uani . . . .
C34 C 0.3916(5) -0.1334(4) 0.2558(4) 0.0496 1.0000 Uani . . . .
C35 C 0.2288(7) 0.1851(5) 0.4294(4) 0.0616 1.0000 Uani . . . .
C36 C 0.0110(5) 0.1823(4) -0.1526(4) 0.0518 1.0000 Uani . . . .
C37 C 0.2696(5) -0.2481(4) -0.2454(4) 0.0452 1.0000 Uani . . . .
C38 C 0.1865(5) -0.3391(4) -0.2696(4) 0.0490 1.0000 Uani . . . .
C39 C 0.2281(6) -0.4212(4) -0.3067(4) 0.0520 1.0000 Uani . . . .
C40 C 0.1479(6) -0.5100(4) -0.3290(5) 0.0686 1.0000 Uani D . . .
C41 C 0.1889(6) -0.5944(5) -0.3649(6) 0.0966 1.0000 Uani D U . .
C420 C 0.0995(13) -0.6843(9) -0.3978(13) 0.0976 0.5000 Uani D U 2 1
C421 C 0.1104(14) -0.6804(9) -0.3699(14) 0.0971 0.5000 Uani D U 2 2
C43 C 0.3732(5) -0.2526(4) 0.0513(4) 0.0410 1.0000 Uani . . . .
C44 C 0.2882(5) -0.3437(4) 0.0137(4) 0.0476 1.0000 Uani . . . .
C45 C 0.3281(5) -0.4258(4) -0.0303(4) 0.0477 1.0000 Uani . . . .
C46 C 0.2420(6) -0.5148(4) -0.0732(5) 0.0612 1.0000 Uani . . . .
C47 C 0.2769(6) -0.6005(4) -0.1216(5) 0.0619 1.0000 Uani . . . .
C48 C 0.3420(9) -0.6222(6) -0.0607(6) 0.0899 1.0000 Uani . . . .
C49 C 0.0974(5) 0.2736(4) 0.3411(4) 0.0425 1.0000 Uani . . . .
C50 C 0.1733(6) 0.3643(4) 0.3543(5) 0.0536 1.0000 Uani . . . .
C51 C 0.1344(6) 0.4473(5) 0.3977(5) 0.0609 1.0000 Uani . . . .
C52 C 0.2169(8) 0.5356(5) 0.4121(5) 0.0763 1.0000 Uani . . . .
C53 C 0.1796(9) 0.6202(6) 0.4486(6) 0.0926 1.0000 Uani . . . .
C54 C 0.2676(13) 0.7088(7) 0.4680(7) 0.1319 1.0000 Uani . . . .
C55 C -0.0163(4) 0.2701(4) 0.0416(4) 0.0376 1.0000 Uani . . . .
C56 C 0.0676(5) 0.3617(4) 0.0814(4) 0.0434 1.0000 Uani . . . .
C57 C 0.0239(5) 0.4427(4) 0.1138(4) 0.0453 1.0000 Uani . . . .
C58 C 0.1064(5) 0.5345(4) 0.1601(5) 0.0501 1.0000 Uani . . . .
C59 C 0.0640(6) 0.6155(4) 0.1900(5) 0.0584 1.0000 Uani . . . .
C60 C 0.1450(6) 0.7053(5) 0.2408(5) 0.0621 1.0000 Uani . . . .
C61 C 0.4345(5) 0.1479(4) 0.1516(4) 0.0429 1.0000 Uani . . . .
C62 C 0.4794(4) 0.0716(4) 0.1106(4) 0.0394 1.0000 Uani . . . .
C63 C 0.5259(5) 0.0375(4) 0.1623(4) 0.0449 1.0000 Uani . . . .
C64 C 0.4777(4) 0.0356(4) 0.0186(4) 0.0390 1.0000 Uani . . . .
C65 C 0.4297(4) 0.0697(4) -0.0359(4) 0.0380 1.0000 Uani . . . .
C66 C 0.4298(5) 0.0333(4) -0.1256(4) 0.0407 1.0000 Uani . . . .
C67 C 0.3848(4) 0.1452(4) 0.0044(4) 0.0427 1.0000 Uani . . . .
C68 C 0.3465(5) 0.2564(4) 0.1359(5) 0.0487 1.0000 Uani . . . .
C69 C 0.4281(5) 0.3460(4) 0.1578(5) 0.0481 1.0000 Uani . . . .
C70 C 0.3893(5) 0.4293(4) 0.2016(5) 0.0513 1.0000 Uani . . . .
C71 C 0.4713(5) 0.5183(4) 0.2236(5) 0.0547 1.0000 Uani . . . .
C72 C 0.4378(6) 0.6034(5) 0.2698(6) 0.0702 1.0000 Uani . . . .
C73 C 0.5226(7) 0.6907(5) 0.2935(6) 0.0741 1.0000 Uani . . . .
C74 C 0.4606(7) 0.3403(5) 0.4161(5) 0.149(2) 0.5000 Uiso D U . .
Cl1 Cl 0.5046(11) 0.4154(9) 0.3757(9) 0.141(3) 0.2500 Uiso D U 1 2
Cl2 Cl 0.4164(11) 0.3971(10) 0.5170(9) 0.143(3) 0.2500 Uiso D U 1 2
Cl3 Cl 0.5720(10) 0.2961(9) 0.4440(8) 0.129(3) 0.2500 Uiso D U 1 2
Cl4 Cl 0.5567(11) 0.4053(10) 0.4092(9) 0.163(3) 0.2500 Uiso D U 1 1
Cl5 Cl 0.4510(11) 0.3735(11) 0.5263(9) 0.155(3) 0.2500 Uiso D U 1 1
Cl6 Cl 0.3473(12) 0.3468(12) 0.3564(10) 0.172(3) 0.2500 Uiso D U 1 1
H1 H 0.1393 0.0348 0.0043 0.0500 1.0000 Uiso . . . .
H2 H 0.2195 -0.0204 0.0913 0.0500 1.0000 Uiso . . . .
H741 H 0.3975 0.2884 0.3756 0.1955 0.2500 Uiso . . 1 2
H742 H 0.4451 0.2727 0.3834 0.1955 0.2500 Uiso . . 1 1
H101 H 0.2942 -0.2166 -0.0780 0.0450 1.0000 Uiso . . . .
H201 H 0.0351 0.2175 0.1697 0.0489 1.0000 Uiso . . . .
H221 H 0.4519 0.1152 0.3706 0.0665 1.0000 Uiso . . . .
H231 H 0.5136 0.1270 0.5153 0.0817 1.0000 Uiso . . . .
H241 H 0.4049 0.0448 0.5796 0.0932 1.0000 Uiso . . . .
H251 H 0.2375 -0.0564 0.4972 0.0888 1.0000 Uiso . . . .
H261 H 0.1751 -0.0686 0.3528 0.0662 1.0000 Uiso . . . .
H281 H 0.2740 0.1364 -0.1938 0.0516 1.0000 Uiso . . . .
H291 H 0.2739 0.1754 -0.3176 0.0649 1.0000 Uiso . . . .
H301 H 0.1263 0.1070 -0.4355 0.0672 1.0000 Uiso . . . .
H311 H -0.0239 0.0028 -0.4285 0.0648 1.0000 Uiso . . . .
H321 H -0.0243 -0.0367 -0.3051 0.0582 1.0000 Uiso . . . .
H331 H 0.2108 -0.1807 -0.3610 0.0725 1.0000 Uiso . . . .
H332 H 0.2280 -0.0713 -0.3303 0.0725 1.0000 Uiso . . . .
H333 H 0.1107 -0.1401 -0.3531 0.0725 1.0000 Uiso . . . .
H341 H 0.3834 -0.0888 0.3137 0.0670 1.0000 Uiso . . . .
H342 H 0.4673 -0.1229 0.2536 0.0670 1.0000 Uiso . . . .
H343 H 0.3611 -0.1971 0.2496 0.0670 1.0000 Uiso . . . .
H351 H 0.2018 0.2375 0.4621 0.0805 1.0000 Uiso . . . .
H352 H 0.3066 0.2048 0.4457 0.0805 1.0000 Uiso . . . .
H353 H 0.2003 0.1333 0.4455 0.0805 1.0000 Uiso . . . .
H361 H 0.0318 0.1459 -0.2083 0.0686 1.0000 Uiso . . . .
H362 H 0.0458 0.2488 -0.1336 0.0686 1.0000 Uiso . . . .
H363 H -0.0663 0.1708 -0.1634 0.0686 1.0000 Uiso . . . .
H371 H 0.2891 -0.2460 -0.3011 0.0563 1.0000 Uiso . . . .
H372 H 0.3322 -0.2451 -0.2061 0.0563 1.0000 Uiso . . . .
H381 H 0.1277 -0.3457 -0.3149 0.0590 1.0000 Uiso . . . .
H382 H 0.1604 -0.3379 -0.2151 0.0590 1.0000 Uiso . . . .
H391 H 0.2531 -0.4229 -0.3618 0.0661 1.0000 Uiso . . . .
H392 H 0.2877 -0.4139 -0.2617 0.0661 1.0000 Uiso . . . .
H401 H 0.0891 -0.5176 -0.3749 0.0858 1.0000 Uiso . . . .
H402 H 0.1217 -0.5074 -0.2741 0.0858 1.0000 Uiso . . . .
H411 H 0.2021 -0.6049 -0.4256 0.1276 1.0000 Uiso . . . .
H412 H 0.2555 -0.5826 -0.3248 0.1276 1.0000 Uiso . . . .
H4201 H 0.1283 -0.7376 -0.4206 0.1281 0.5000 Uiso . . 2 1
H4202 H 0.0473 -0.6875 -0.4464 0.1281 0.5000 Uiso . . 2 1
H4203 H 0.0650 -0.6858 -0.3476 0.1281 0.5000 Uiso . . 2 1
H4211 H 0.1392 -0.7336 -0.3934 0.1279 0.5000 Uiso . . 2 2
H4212 H 0.0436 -0.6929 -0.4103 0.1279 0.5000 Uiso . . 2 2
H4213 H 0.0970 -0.6706 -0.3094 0.1279 0.5000 Uiso . . 2 2
H431 H 0.4259 -0.2523 0.0977 0.0531 1.0000 Uiso . . . .
H432 H 0.4072 -0.2465 0.0023 0.0531 1.0000 Uiso . . . .
H441 H 0.2557 -0.3504 0.0631 0.0604 1.0000 Uiso . . . .
H442 H 0.2344 -0.3430 -0.0313 0.0604 1.0000 Uiso . . . .
H451 H 0.3778 -0.4295 0.0157 0.0622 1.0000 Uiso . . . .
H452 H 0.3654 -0.4170 -0.0768 0.0622 1.0000 Uiso . . . .
H461 H 0.2065 -0.5237 -0.0259 0.0735 1.0000 Uiso . . . .
H462 H 0.1914 -0.5094 -0.1172 0.0735 1.0000 Uiso . . . .
H471 H 0.2135 -0.6537 -0.1535 0.0731 1.0000 Uiso . . . .
H472 H 0.3180 -0.5899 -0.1654 0.0731 1.0000 Uiso . . . .
H481 H 0.3623 -0.6781 -0.0955 0.1195 1.0000 Uiso . . . .
H482 H 0.3015 -0.6335 -0.0168 0.1195 1.0000 Uiso . . . .
H483 H 0.4061 -0.5697 -0.0287 0.1195 1.0000 Uiso . . . .
H491 H 0.0865 0.2762 0.4004 0.0564 1.0000 Uiso . . . .
H492 H 0.0295 0.2651 0.3046 0.0564 1.0000 Uiso . . . .
H501 H 0.2401 0.3733 0.3926 0.0700 1.0000 Uiso . . . .
H502 H 0.1862 0.3602 0.2951 0.0700 1.0000 Uiso . . . .
H511 H 0.1188 0.4510 0.4562 0.0775 1.0000 Uiso . . . .
H512 H 0.0694 0.4407 0.3586 0.0775 1.0000 Uiso . . . .
H521 H 0.2796 0.5440 0.4548 0.0978 1.0000 Uiso . . . .
H522 H 0.2364 0.5291 0.3540 0.0978 1.0000 Uiso . . . .
H531 H 0.1559 0.6250 0.5049 0.1134 1.0000 Uiso . . . .
H532 H 0.1200 0.6142 0.4043 0.1134 1.0000 Uiso . . . .
H541 H 0.2404 0.7629 0.4919 0.1594 1.0000 Uiso . . . .
H542 H 0.3274 0.7155 0.5125 0.1594 1.0000 Uiso . . . .
H543 H 0.2916 0.7047 0.4120 0.1594 1.0000 Uiso . . . .
H551 H -0.0675 0.2697 -0.0060 0.0478 1.0000 Uiso . . . .
H552 H -0.0526 0.2630 0.0892 0.0478 1.0000 Uiso . . . .
H561 H 0.1081 0.3662 0.0352 0.0571 1.0000 Uiso . . . .
H562 H 0.1151 0.3643 0.1326 0.0571 1.0000 Uiso . . . .
H571 H -0.0192 0.4426 0.0617 0.0567 1.0000 Uiso . . . .
H572 H -0.0213 0.4353 0.1564 0.0567 1.0000 Uiso . . . .
H581 H 0.1529 0.5408 0.1181 0.0629 1.0000 Uiso . . . .
H582 H 0.1479 0.5352 0.2133 0.0629 1.0000 Uiso . . . .
H591 H 0.0267 0.6174 0.1364 0.0688 1.0000 Uiso . . . .
H592 H 0.0136 0.6071 0.2286 0.0688 1.0000 Uiso . . . .
H601 H 0.1108 0.7555 0.2583 0.0737 1.0000 Uiso . . . .
H602 H 0.1957 0.7153 0.2030 0.0737 1.0000 Uiso . . . .
H603 H 0.1825 0.7051 0.2952 0.0737 1.0000 Uiso . . . .
H631 H 0.5279 0.0641 0.2275 0.0534 1.0000 Uiso . . . .
H661 H 0.3981 0.0580 -0.1644 0.0492 1.0000 Uiso . . . .
H681 H 0.3250 0.2562 0.1916 0.0584 1.0000 Uiso . . . .
H682 H 0.2846 0.2505 0.0938 0.0584 1.0000 Uiso . . . .
H691 H 0.4902 0.3509 0.1991 0.0573 1.0000 Uiso . . . .
H692 H 0.4489 0.3458 0.1018 0.0573 1.0000 Uiso . . . .
H701 H 0.3682 0.4294 0.2575 0.0617 1.0000 Uiso . . . .
H702 H 0.3275 0.4246 0.1602 0.0617 1.0000 Uiso . . . .
H711 H 0.5338 0.5213 0.2632 0.0666 1.0000 Uiso . . . .
H712 H 0.4905 0.5183 0.1671 0.0666 1.0000 Uiso . . . .
H721 H 0.4163 0.6028 0.3254 0.0840 1.0000 Uiso . . . .
H722 H 0.3771 0.6021 0.2295 0.0840 1.0000 Uiso . . . .
H731 H 0.4960 0.7442 0.3236 0.0879 1.0000 Uiso . . . .
H732 H 0.5837 0.6933 0.3343 0.0879 1.0000 Uiso . . . .
H733 H 0.5445 0.6925 0.2384 0.0879 1.0000 Uiso . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 C4 . 110.3(4) yes
C1 . N1 H1 . 130.3 no
C4 . N1 H1 . 119.4 no
C6 . N2 C9 . 106.5(4) yes
C11 . N3 C14 . 110.3(4) yes
C11 . N3 H2 . 129.1 no
C14 . N3 H2 . 120.3 no
C16 . N4 C19 . 106.0(4) yes
C61 . N5 C67 . 124.8(5) yes
C61 . N5 C68 . 117.0(5) yes
C67 . N5 C68 . 117.9(5) yes
N1 . C1 C2 . 107.8(5) yes
N1 . C1 C20 . 127.9(5) yes
C2 . C1 C20 . 123.9(5) yes
C1 . C2 C3 . 108.0(5) yes
C1 . C2 C55 . 125.1(5) yes
C3 . C2 C55 . 126.7(5) yes
C2 . C3 C4 . 107.5(5) yes
C2 . C3 C36 . 124.2(5) yes
C4 . C3 C36 . 128.2(5) yes
C3 . C4 N1 . 106.4(5) yes
C3 . C4 C5 . 130.1(5) yes
N1 . C4 C5 . 123.5(5) yes
C4 . C5 C6 . 123.7(5) yes
C4 . C5 C27 . 116.8(5) yes
C6 . C5 C27 . 119.4(5) yes
C5 . C6 N2 . 123.2(5) yes
C5 . C6 C7 . 127.3(5) yes
N2 . C6 C7 . 109.5(4) yes
C6 . C7 C8 . 106.0(5) yes
C6 . C7 C33 . 129.0(5) yes
C8 . C7 C33 . 125.0(5) yes
C7 . C8 C9 . 107.2(5) yes
C7 . C8 C37 . 128.5(5) yes
C9 . C8 C37 . 124.4(5) yes
C8 . C9 N2 . 110.9(5) yes
C8 . C9 C10 . 122.6(5) yes
N2 . C9 C10 . 126.5(5) yes
C9 . C10 C11 . 132.3(5) yes
C9 . C10 H101 . 113.8 no
C11 . C10 H101 . 113.8 no
N3 . C11 C10 . 127.6(5) yes
N3 . C11 C12 . 106.6(5) yes
C10 . C11 C12 . 125.6(5) yes
C11 . C12 C13 . 109.3(5) yes
C11 . C12 C43 . 123.3(5) yes
C13 . C12 C43 . 127.4(5) yes
C12 . C13 C14 . 106.4(5) yes
C12 . C13 C34 . 125.0(5) yes
C14 . C13 C34 . 128.5(5) yes
C13 . C14 N3 . 107.4(5) yes
C13 . C14 C15 . 130.0(5) yes
N3 . C14 C15 . 122.6(5) yes
C14 . C15 C16 . 123.1(5) yes
C14 . C15 C21 . 117.8(5) yes
C16 . C15 C21 . 119.1(5) yes
C15 . C16 N4 . 123.4(5) yes
C15 . C16 C17 . 126.3(5) yes
N4 . C16 C17 . 110.3(5) yes
C16 . C17 C18 . 106.6(5) yes
C16 . C17 C35 . 129.7(5) yes
C18 . C17 C35 . 123.7(5) yes
C17 . C18 C19 . 106.9(5) yes
C17 . C18 C49 . 129.0(6) yes
C19 . C18 C49 . 124.0(5) yes
C18 . C19 N4 . 110.2(5) yes
C18 . C19 C20 . 122.1(5) yes
N4 . C19 C20 . 127.6(5) yes
C1 . C20 C19 . 130.3(5) yes
C1 . C20 H201 . 114.9 no
C19 . C20 H201 . 114.9 no
C15 . C21 C22 . 120.9(6) yes
C15 . C21 C26 . 119.0(6) yes
C22 . C21 C26 . 120.2(6) yes
C21 . C22 C23 . 119.8(7) yes
C21 . C22 H221 . 120.1 no
C23 . C22 H221 . 120.1 no
C22 . C23 C24 . 120.2(7) yes
C22 . C23 H231 . 119.9 no
C24 . C23 H231 . 119.9 no
C23 . C24 C25 . 120.1(7) yes
C23 . C24 H241 . 120.0 no
C25 . C24 H241 . 120.0 no
C24 . C25 C26 . 120.0(7) yes
C24 . C25 H251 . 120.0 no
C26 . C25 H251 . 120.0 no
C21 . C26 C25 . 119.7(7) yes
C21 . C26 H261 . 120.2 no
C25 . C26 H261 . 120.2 no
C5 . C27 C28 . 118.7(5) yes
C5 . C27 C32 . 121.8(5) yes
C28 . C27 C32 . 119.4(5) yes
C27 . C28 C29 . 120.2(6) yes
C27 . C28 H281 . 119.9 no
C29 . C28 H281 . 119.9 no
C28 . C29 C30 . 120.1(6) yes
C28 . C29 H291 . 119.9 no
C30 . C29 H291 . 119.9 no
C29 . C30 C31 . 120.0(6) yes
C29 . C30 H301 . 120.0 no
C31 . C30 H301 . 120.0 no
C30 . C31 C32 . 120.0(7) yes
C30 . C31 H311 . 120.0 no
C32 . C31 H311 . 120.0 no
C31 . C32 C27 . 120.2(6) yes
C31 . C32 H321 . 119.9 no
C27 . C32 H321 . 119.9 no
C7 . C33 H331 . 109.5 no
C7 . C33 H332 . 109.5 no
H331 . C33 H332 . 109.5 no
C7 . C33 H333 . 109.5 no
H331 . C33 H333 . 109.5 no
H332 . C33 H333 . 109.5 no
C13 . C34 H341 . 109.5 no
C13 . C34 H342 . 109.5 no
H341 . C34 H342 . 109.5 no
C13 . C34 H343 . 109.5 no
H341 . C34 H343 . 109.5 no
H342 . C34 H343 . 109.5 no
C17 . C35 H351 . 109.5 no
C17 . C35 H352 . 109.5 no
H351 . C35 H352 . 109.5 no
C17 . C35 H353 . 109.5 no
H351 . C35 H353 . 109.5 no
H352 . C35 H353 . 109.5 no
C3 . C36 H361 . 109.5 no
C3 . C36 H362 . 109.5 no
H361 . C36 H362 . 109.5 no
C3 . C36 H363 . 109.5 no
H361 . C36 H363 . 109.5 no
H362 . C36 H363 . 109.5 no
C8 . C37 C38 . 112.7(5) yes
C8 . C37 H371 . 108.7 no
C38 . C37 H371 . 108.7 no
C8 . C37 H372 . 108.7 no
C38 . C37 H372 . 108.7 no
H371 . C37 H372 . 109.5 no
C37 . C38 C39 . 112.7(5) yes
C37 . C38 H381 . 108.7 no
C39 . C38 H381 . 108.7 no
C37 . C38 H382 . 108.7 no
C39 . C38 H382 . 108.7 no
H381 . C38 H382 . 109.5 no
C38 . C39 C40 . 112.9(6) yes
C38 . C39 H391 . 108.6 no
C40 . C39 H391 . 108.6 no
C38 . C39 H392 . 108.6 no
C40 . C39 H392 . 108.6 no
H391 . C39 H392 . 109.5 no
C39 . C40 C41 . 114.0(5) yes
C39 . C40 H401 . 108.3 no
C41 . C40 H401 . 108.3 no
C39 . C40 H402 . 108.3 no
C41 . C40 H402 . 108.3 no
H401 . C40 H402 . 109.5 no
C40 . C41 C420 . 111.3(2) yes
C40 . C41 H411 . 109.0 no
C420 . C41 H411 . 94.0 no
C40 . C41 H412 . 109.0 no
C420 . C41 H412 . 122.7 no
H411 . C41 H412 . 109.4 no
C40 . C41 C421 . 111.5(2) yes
C40 . C41 H411 . 109.0 no
C421 . C41 H411 . 109.0 no
C40 . C41 H412 . 109.0 no
C421 . C41 H412 . 109.0 no
H411 . C41 H412 . 109.4 no
C41 . C420 H4201 . 109.5 no
C41 . C420 H4202 . 109.5 no
H4201 . C420 H4202 . 109.5 no
C41 . C420 H4203 . 109.5 no
H4201 . C420 H4203 . 109.5 no
H4202 . C420 H4203 . 109.5 no
C41 . C421 H4211 . 109.5 no
C41 . C421 H4212 . 109.4 no
H4211 . C421 H4212 . 109.5 no
C41 . C421 H4213 . 109.5 no
H4211 . C421 H4213 . 109.5 no
H4212 . C421 H4213 . 109.5 no
C12 . C43 C44 . 113.0(5) yes
C12 . C43 H431 . 108.6 no
C44 . C43 H431 . 108.6 no
C12 . C43 H432 . 108.6 no
C44 . C43 H432 . 108.6 no
H431 . C43 H432 . 109.5 no
C43 . C44 C45 . 113.5(5) yes
C43 . C44 H441 . 108.5 no
C45 . C44 H441 . 108.5 no
C43 . C44 H442 . 108.5 no
C45 . C44 H442 . 108.5 no
H441 . C44 H442 . 109.5 no
C44 . C45 C46 . 112.8(5) yes
C44 . C45 H451 . 108.6 no
C46 . C45 H451 . 108.6 no
C44 . C45 H452 . 108.6 no
C46 . C45 H452 . 108.6 no
H451 . C45 H452 . 109.5 no
C45 . C46 C47 . 115.4(6) yes
C45 . C46 H461 . 108.0 no
C47 . C46 H461 . 108.0 no
C45 . C46 H462 . 108.0 no
C47 . C46 H462 . 108.0 no
H461 . C46 H462 . 109.5 no
C46 . C47 C48 . 112.9(7) yes
C46 . C47 H471 . 108.6 no
C48 . C47 H471 . 108.6 no
C46 . C47 H472 . 108.6 no
C48 . C47 H472 . 108.6 no
H471 . C47 H472 . 109.5 no
C47 . C48 H481 . 109.5 no
C47 . C48 H482 . 109.5 no
H481 . C48 H482 . 109.5 no
C47 . C48 H483 . 109.5 no
H481 . C48 H483 . 109.5 no
H482 . C48 H483 . 109.5 no
C18 . C49 C50 . 112.5(5) yes
C18 . C49 H491 . 108.7 no
C50 . C49 H491 . 108.7 no
C18 . C49 H492 . 108.7 no
C50 . C49 H492 . 108.7 no
H491 . C49 H492 . 109.5 no
C49 . C50 C51 . 114.1(6) yes
C49 . C50 H501 . 108.3 no
C51 . C50 H501 . 108.3 no
C49 . C50 H502 . 108.3 no
C51 . C50 H502 . 108.3 no
H501 . C50 H502 . 109.5 no
C50 . C51 C52 . 110.7(6) yes
C50 . C51 H511 . 109.2 no
C52 . C51 H511 . 109.2 no
C50 . C51 H512 . 109.2 no
C52 . C51 H512 . 109.2 no
H511 . C51 H512 . 109.5 no
C51 . C52 C53 . 113.3(8) yes
C51 . C52 H521 . 108.5 no
C53 . C52 H521 . 108.5 no
C51 . C52 H522 . 108.5 no
C53 . C52 H522 . 108.5 no
H521 . C52 H522 . 109.5 no
C52 . C53 C54 . 111.7(9) yes
C52 . C53 H531 . 108.9 no
C54 . C53 H531 . 108.9 no
C52 . C53 H532 . 108.9 no
C54 . C53 H532 . 108.9 no
H531 . C53 H532 . 109.5 no
C53 . C54 H541 . 109.5 no
C53 . C54 H542 . 109.5 no
H541 . C54 H542 . 109.5 no
C53 . C54 H543 . 109.5 no
H541 . C54 H543 . 109.5 no
H542 . C54 H543 . 109.5 no
C2 . C55 C56 . 112.6(5) yes
C2 . C55 H551 . 108.7 no
C56 . C55 H551 . 108.7 no
C2 . C55 H552 . 108.7 no
C56 . C55 H552 . 108.7 no
H551 . C55 H552 . 109.5 no
C55 . C56 C57 . 113.0(5) yes
C55 . C56 H561 . 108.6 no
C57 . C56 H561 . 108.6 no
C55 . C56 H562 . 108.6 no
C57 . C56 H562 . 108.6 no
H561 . C56 H562 . 109.5 no
C56 . C57 C58 . 114.0(5) yes
C56 . C57 H571 . 108.3 no
C58 . C57 H571 . 108.3 no
C56 . C57 H572 . 108.3 no
C58 . C57 H572 . 108.3 no
H571 . C57 H572 . 109.5 no
C57 . C58 C59 . 114.5(5) yes
C57 . C58 H581 . 108.2 no
C59 . C58 H581 . 108.2 no
C57 . C58 H582 . 108.2 no
C59 . C58 H582 . 108.2 no
H581 . C58 H582 . 109.5 no
C58 . C59 C60 . 114.3(6) yes
C58 . C59 H591 . 108.3 no
C60 . C59 H591 . 108.3 no
C58 . C59 H592 . 108.3 no
C60 . C59 H592 . 108.3 no
H591 . C59 H592 . 109.5 no
C59 . C60 H601 . 109.5 no
C59 . C60 H602 . 109.5 no
H601 . C60 H602 . 109.5 no
C59 . C60 H603 . 109.5 no
H601 . C60 H603 . 109.5 no
H602 . C60 H603 . 109.5 no
N5 . C61 O2 . 121.1(5) yes
N5 . C61 C62 . 117.0(5) yes
O2 . C61 C62 . 121.9(6) yes
C61 . C62 C63 . 120.2(6) yes
C61 . C62 C64 . 120.0(5) yes
C63 . C62 C64 . 119.8(5) yes
C66 2_655 C63 C62 . 121.4(6) yes
C66 2_655 C63 H631 . 119.3 no
C62 . C63 H631 . 119.3 no
C62 . C64 C64 2_655 119.0(7) yes
C62 . C64 C65 . 120.6(5) yes
C64 2_655 C64 C65 . 120.4(7) yes
C64 . C65 C66 . 119.2(5) yes
C64 . C65 C67 . 119.6(5) yes
C66 . C65 C67 . 121.2(5) yes
C63 2_655 C66 C65 . 120.2(5) yes
C63 2_655 C66 H661 . 119.9 no
C65 . C66 H661 . 119.9 no
C65 . C67 N5 . 118.0(5) yes
C65 . C67 O1 . 122.3(6) yes
N5 . C67 O1 . 119.7(5) yes
N5 . C68 C69 . 111.0(5) yes
N5 . C68 H681 . 109.1 no
C69 . C68 H681 . 109.1 no
N5 . C68 H682 . 109.1 no
C69 . C68 H682 . 109.1 no
H681 . C68 H682 . 109.5 no
C68 . C69 C70 . 112.8(5) yes
C68 . C69 H691 . 108.6 no
C70 . C69 H691 . 108.6 no
C68 . C69 H692 . 108.6 no
C70 . C69 H692 . 108.6 no
H691 . C69 H692 . 109.5 no
C69 . C70 C71 . 112.5(5) yes
C69 . C70 H701 . 108.7 no
C71 . C70 H701 . 108.7 no
C69 . C70 H702 . 108.7 no
C71 . C70 H702 . 108.7 no
H701 . C70 H702 . 109.5 no
C70 . C71 C72 . 114.6(6) yes
C70 . C71 H711 . 108.2 no
C72 . C71 H711 . 108.2 no
C70 . C71 H712 . 108.2 no
C72 . C71 H712 . 108.2 no
H711 . C71 H712 . 109.5 no
C71 . C72 C73 . 113.1(6) yes
C71 . C72 H721 . 108.6 no
C73 . C72 H721 . 108.6 no
C71 . C72 H722 . 108.6 no
C73 . C72 H722 . 108.6 no
H721 . C72 H722 . 109.5 no
C72 . C73 H731 . 109.5 no
C72 . C73 H732 . 109.5 no
H731 . C73 H732 . 109.5 no
C72 . C73 H733 . 109.5 no
H731 . C73 H733 . 109.5 no
H732 . C73 H733 . 109.5 no
Cl1 . C74 Cl2 . 108.8(2) yes
Cl1 . C74 Cl3 . 108.7(2) yes
Cl2 . C74 Cl3 . 108.8(2) yes
Cl1 . C74 H741 . 113.6 no
Cl2 . C74 H741 . 105.0 no
Cl3 . C74 H741 . 111.8 no
Cl4 . C74 Cl5 . 109.3(2) yes
Cl4 . C74 Cl6 . 108.7(2) yes
Cl5 . C74 Cl6 . 108.8(2) yes
Cl4 . C74 H742 . 121.2 no
Cl5 . C74 H742 . 112.5 no
Cl6 . C74 H742 . 94.8 no
C74 . Cl3 H542 2_666 165.3 no
C54 . H542 Cl3 2_666 162.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.363(7) yes
N1 C4 . 1.365(7) yes
N1 H1 . 1.042 no
N2 C6 . 1.380(7) yes
N2 C9 . 1.359(7) yes
N3 C11 . 1.381(7) yes
N3 C14 . 1.373(7) yes
N3 H2 . 0.977 no
N4 C16 . 1.364(8) yes
N4 C19 . 1.366(7) yes
N5 C61 . 1.396(8) yes
N5 C67 . 1.389(8) yes
N5 C68 . 1.471(8) yes
O1 C67 . 1.221(7) yes
O2 C61 . 1.223(7) yes
C1 C2 . 1.436(8) yes
C1 C20 . 1.396(8) yes
C2 C3 . 1.353(8) yes
C2 C55 . 1.501(8) yes
C3 C4 . 1.469(8) yes
C3 C36 . 1.500(9) yes
C4 C5 . 1.402(8) yes
C5 C6 . 1.389(8) yes
C5 C27 . 1.503(8) yes
C6 C7 . 1.482(8) yes
C7 C8 . 1.358(8) yes
C7 C33 . 1.501(9) yes
C8 C9 . 1.453(8) yes
C8 C37 . 1.508(8) yes
C9 C10 . 1.386(8) yes
C10 C11 . 1.374(8) yes
C10 H101 . 1.000 no
C11 C12 . 1.419(8) yes
C12 C13 . 1.385(8) yes
C12 C43 . 1.522(7) yes
C13 C14 . 1.445(8) yes
C13 C34 . 1.493(9) yes
C14 C15 . 1.414(8) yes
C15 C16 . 1.415(8) yes
C15 C21 . 1.489(9) yes
C16 C17 . 1.466(8) yes
C17 C18 . 1.336(8) yes
C17 C35 . 1.523(9) yes
C18 C19 . 1.463(8) yes
C18 C49 . 1.515(8) yes
C19 C20 . 1.387(8) yes
C20 H201 . 1.000 no
C21 C22 . 1.379(9) yes
C21 C26 . 1.396(9) yes
C22 C23 . 1.400(10) yes
C22 H221 . 1.000 no
C23 C24 . 1.378(12) yes
C23 H231 . 1.000 no
C24 C25 . 1.388(12) yes
C24 H241 . 1.000 no
C25 C26 . 1.393(10) yes
C25 H251 . 1.000 no
C26 H261 . 1.000 no
C27 C28 . 1.383(8) yes
C27 C32 . 1.388(9) yes
C28 C29 . 1.394(9) yes
C28 H281 . 1.000 no
C29 C30 . 1.376(10) yes
C29 H291 . 1.000 no
C30 C31 . 1.383(10) yes
C30 H301 . 1.000 no
C31 C32 . 1.391(9) yes
C31 H311 . 1.000 no
C32 H321 . 1.000 no
C33 H331 . 1.000 no
C33 H332 . 1.000 no
C33 H333 . 1.000 no
C34 H341 . 1.000 no
C34 H342 . 1.000 no
C34 H343 . 1.000 no
C35 H351 . 1.000 no
C35 H352 . 1.000 no
C35 H353 . 1.000 no
C36 H361 . 1.000 no
C36 H362 . 1.000 no
C36 H363 . 1.000 no
C37 C38 . 1.536(8) yes
C37 H371 . 1.000 no
C37 H372 . 1.000 no
C38 C39 . 1.519(8) yes
C38 H381 . 1.000 no
C38 H382 . 1.000 no
C39 C40 . 1.499(9) yes
C39 H391 . 1.000 no
C39 H392 . 1.000 no
C40 C41 . 1.545(9) yes
C40 H401 . 1.000 no
C40 H402 . 1.000 no
C41 C420 . 1.545(16) yes
C41 H411 . 1.000 no
C41 H412 . 1.000 no
C41 C421 . 1.533(15) yes
C41 H411 . 1.000 no
C41 H412 . 1.000 no
C420 H4201 . 1.000 no
C420 H4202 . 1.000 no
C420 H4203 . 1.000 no
C421 H4211 . 1.000 no
C421 H4212 . 1.000 no
C421 H4213 . 1.000 no
C43 C44 . 1.525(8) yes
C43 H431 . 1.000 no
C43 H432 . 1.000 no
C44 C45 . 1.522(8) yes
C44 H441 . 1.000 no
C44 H442 . 1.000 no
C45 C46 . 1.509(9) yes
C45 H451 . 1.000 no
C45 H452 . 1.000 no
C46 C47 . 1.542(9) yes
C46 H461 . 1.000 no
C46 H462 . 1.000 no
C47 C48 . 1.482(12) yes
C47 H471 . 1.000 no
C47 H472 . 1.000 no
C48 H481 . 1.000 no
C48 H482 . 1.000 no
C48 H483 . 1.000 no
C49 C50 . 1.532(9) yes
C49 H491 . 1.000 no
C49 H492 . 1.000 no
C50 C51 . 1.523(9) yes
C50 H501 . 1.000 no
C50 H502 . 1.000 no
C51 C52 . 1.537(11) yes
C51 H511 . 1.000 no
C51 H512 . 1.000 no
C52 C53 . 1.519(10) yes
C52 H521 . 1.000 no
C52 H522 . 1.000 no
C53 C54 . 1.556(16) yes
C53 H531 . 1.000 no
C53 H532 . 1.000 no
C54 H541 . 1.000 no
C54 H542 . 1.000 no
C54 H543 . 1.000 no
C55 C56 . 1.522(8) yes
C55 H551 . 1.000 no
C55 H552 . 1.000 no
C56 C57 . 1.516(8) yes
C56 H561 . 1.000 no
C56 H562 . 1.000 no
C57 C58 . 1.517(9) yes
C57 H571 . 1.000 no
C57 H572 . 1.000 no
C58 C59 . 1.504(9) yes
C58 H581 . 1.000 no
C58 H582 . 1.000 no
C59 C60 . 1.494(10) yes
C59 H591 . 1.000 no
C59 H592 . 1.000 no
C60 H601 . 1.000 no
C60 H602 . 1.000 no
C60 H603 . 1.000 no
C61 C62 . 1.480(8) yes
C62 C63 . 1.376(9) yes
C62 C64 . 1.414(8) yes
C63 C66 2_655 1.393(8) yes
C63 H631 . 1.000 no
C64 C64 2_655 1.402(11) yes
C64 C65 . 1.421(8) yes
C65 C66 . 1.384(8) yes
C65 C67 . 1.466(8) yes
C66 H661 . 1.000 no
C68 C69 . 1.517(8) yes
C68 H681 . 1.000 no
C68 H682 . 1.000 no
C69 C70 . 1.528(8) yes
C69 H691 . 1.000 no
C69 H692 . 1.000 no
C70 C71 . 1.513(9) yes
C70 H701 . 1.000 no
C70 H702 . 1.000 no
C71 C72 . 1.517(9) yes
C71 H711 . 1.000 no
C71 H712 . 1.000 no
C72 C73 . 1.505(11) yes
C72 H721 . 1.000 no
C72 H722 . 1.000 no
C73 H731 . 1.000 no
C73 H732 . 1.000 no
C73 H733 . 1.000 no
C74 Cl1 . 1.652(14) yes
C74 Cl2 . 1.817(14) yes
C74 Cl3 . 1.908(13) yes
C74 H741 . 1.014 no
C74 Cl4 . 1.526(15) yes
C74 Cl5 . 1.734(15) yes
C74 Cl6 . 1.793(15) yes
C74 H742 . 0.997 no
Cl3 H542 2_666 1.564 no
