#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006904.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_7006904
loop_
_publ_author_name
'Chien, Chih-Hsien'
'Chang, Jung-Che'
'Yeh, Chen-Yu'
'Lee, Gene-Hsiang'
'Fang, Jim-Min'
'Peng, Shie-Ming'
_publ_section_title
;
 Novel linear hexanuclear cobalt string complexes (Co6(12+)) and
 one-electron reduction products (Co6(11+)) supported by four bpyany2-
 ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2106
_journal_page_last               2113
_journal_paper_doi               10.1039/b515311e
_journal_year                    2006
_chemical_formula_sum            'C80 H62 Cl12 Co6 F6 N26 O P S2'
_chemical_formula_weight         2391.63
_chemical_name_common            (Co6(bpyany)(NCS)2)(PF6)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.3324(4)
_cell_length_b                   12.9324(2)
_cell_length_c                   25.6423(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     9063.9(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60692
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.283(19)
_refine_ls_extinction_coef       0.00157(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         18376
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1404P)²+13.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                14475
_reflns_number_total             18376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515311e.txt
_cod_data_source_block           ic11346(compd_1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pna2(1)
_cod_database_code               7006904
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'
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
Co1 Co 0.60663(3) -0.05729(8) 0.61193(4) 0.0255(2) Uani 1 1 d . . .
Co2 Co 0.61009(3) 0.06387(8) 0.67823(4) 0.0216(2) Uani 1 1 d . . .
Co3 Co 0.61386(3) 0.18519(8) 0.74227(4) 0.0189(2) Uani 1 1 d . . .
Co4 Co 0.61763(3) 0.30561(8) 0.80577(4) 0.0194(2) Uani 1 1 d . . .
Co5 Co 0.62132(3) 0.42674(8) 0.86986(4) 0.0226(2) Uani 1 1 d . . .
Co6 Co 0.62702(3) 0.54995(8) 0.93496(4) 0.0269(2) Uani 1 1 d . . .
S1 S 0.61967(18) -0.2745(4) 0.4587(2) 0.0772(12) Uiso 0.70 1 d P A 1
S1' S 0.6280(5) -0.3198(10) 0.4833(6) 0.082(3) Uiso 0.30 1 d P A 2
S2 S 0.66377(10) 0.83672(19) 1.04645(12) 0.0572(6) Uani 1 1 d . . .
N1 N 0.5539(2) 0.0283(5) 0.5816(2) 0.0272(13) Uani 1 1 d . . .
N2 N 0.5798(2) 0.1633(4) 0.6335(2) 0.0243(12) Uani 1 1 d . . .
N3 N 0.6028(2) 0.2904(4) 0.6905(2) 0.0219(12) Uani 1 1 d . . .
N4 N 0.62422(19) 0.4125(4) 0.7534(2) 0.0198(11) Uani 1 1 d . . .
N5 N 0.6466(2) 0.5210(4) 0.8194(2) 0.0254(12) Uani 1 1 d . . .
N6 N 0.6762(2) 0.6188(4) 0.8882(2) 0.0240(12) Uani 1 1 d . . .
N7 N 0.6557(2) 0.0310(5) 0.5756(2) 0.0255(12) Uani 1 1 d . . .
N8 N 0.67283(19) 0.1079(4) 0.6545(2) 0.0233(12) Uani 1 1 d . . .
N9 N 0.68355(19) 0.1985(4) 0.7315(2) 0.0223(12) Uani 1 1 d . . .
N10 N 0.68859(19) 0.2920(4) 0.8082(2) 0.0232(11) Uani 1 1 d . . .
N11 N 0.6876(2) 0.3820(5) 0.8851(2) 0.0263(12) Uani 1 1 d . . .
N12 N 0.6793(2) 0.4655(5) 0.9643(2) 0.0306(14) Uani 1 1 d . . .
N13 N 0.6591(2) -0.1299(5) 0.6509(3) 0.0291(13) Uani 1 1 d . . .
N14 N 0.6414(2) -0.0316(4) 0.7255(2) 0.0253(12) Uani 1 1 d . . .
N15 N 0.62652(19) 0.0791(5) 0.7929(2) 0.0221(12) Uani 1 1 d . . .
N16 N 0.6124(2) 0.1992(5) 0.8584(2) 0.0239(13) Uani 1 1 d . . .
N17 N 0.5973(2) 0.3273(5) 0.9188(2) 0.0248(12) Uani 1 1 d . . .
N18 N 0.5792(2) 0.4643(5) 0.9734(3) 0.0351(15) Uani 1 1 d . . .
N19 N 0.5573(2) -0.1284(5) 0.6556(3) 0.0297(13) Uani 1 1 d . . .
N20 N 0.5471(2) 0.0229(4) 0.7031(2) 0.0259(12) Uani 1 1 d . . .
N21 N 0.54420(19) 0.1722(4) 0.7525(2) 0.0209(12) Uani 1 1 d . . .
N22 N 0.54733(19) 0.3193(4) 0.8047(2) 0.0230(12) Uani 1 1 d . . .
N23 N 0.5560(2) 0.4683(5) 0.8530(2) 0.0271(13) Uani 1 1 d . . .
N24 N 0.5722(2) 0.6193(5) 0.8987(2) 0.0278(13) Uani 1 1 d . . .
N25 N 0.6055(2) -0.1654(5) 0.5522(3) 0.0356(15) Uani 1 1 d . A .
N26 N 0.6333(3) 0.6623(5) 0.9919(3) 0.0401(16) Uani 1 1 d . . .
C1 C 0.5219(3) -0.0128(6) 0.5457(3) 0.0379(18) Uani 1 1 d . . .
H1A H 0.5265 -0.0822 0.5346 0.045 Uiso 1 1 calc R . .
C2 C 0.4841(3) 0.0418(7) 0.5256(4) 0.044(2) Uani 1 1 d . . .
H2A H 0.4626 0.0105 0.5011 0.052 Uiso 1 1 calc R . .
C3 C 0.4768(3) 0.1425(7) 0.5407(4) 0.042(2) Uani 1 1 d . . .
H3A H 0.4508 0.1820 0.5264 0.050 Uiso 1 1 calc R . .
C4 C 0.5077(3) 0.1847(7) 0.5766(3) 0.0369(18) Uani 1 1 d . . .
H4A H 0.5021 0.2530 0.5888 0.044 Uiso 1 1 calc R . .
C5 C 0.5481(2) 0.1282(5) 0.5957(3) 0.0252(14) Uani 1 1 d . . .
C6 C 0.5891(2) 0.2657(5) 0.6418(3) 0.0258(14) Uani 1 1 d . . .
C7 C 0.5898(3) 0.3402(6) 0.6003(3) 0.0279(15) Uani 1 1 d . . .
H7A H 0.5811 0.3209 0.5658 0.034 Uiso 1 1 calc R . .
C8 C 0.6033(3) 0.4406(5) 0.6119(3) 0.0284(15) Uani 1 1 d . . .
H8A H 0.6050 0.4904 0.5847 0.034 Uiso 1 1 calc R . .
C9 C 0.6143(2) 0.4694(5) 0.6626(3) 0.0244(15) Uani 1 1 d . . .
C10 C 0.6136(2) 0.3912(6) 0.7019(3) 0.0240(15) Uani 1 1 d . . .
C11 C 0.6286(3) 0.5682(5) 0.6787(3) 0.0273(15) Uani 1 1 d . . .
H11A H 0.6306 0.6221 0.6536 0.033 Uiso 1 1 calc R . .
C12 C 0.6401(2) 0.5898(5) 0.7300(3) 0.0275(15) Uani 1 1 d . . .
H12A H 0.6488 0.6580 0.7402 0.033 Uiso 1 1 calc R . .
C13 C 0.6385(2) 0.5092(5) 0.7673(3) 0.0250(14) Uani 1 1 d . . .
C14 C 0.6818(2) 0.5918(5) 0.8372(3) 0.0237(14) Uani 1 1 d . . .
C15 C 0.7221(3) 0.6238(6) 0.8087(3) 0.0341(17) Uani 1 1 d . . .
H15A H 0.7260 0.6005 0.7738 0.041 Uiso 1 1 calc R . .
C16 C 0.7561(3) 0.6876(6) 0.8295(4) 0.0401(19) Uani 1 1 d . . .
H16A H 0.7837 0.7093 0.8099 0.048 Uiso 1 1 calc R . .
C17 C 0.7493(3) 0.7210(7) 0.8816(3) 0.0390(19) Uani 1 1 d . . .
H17A H 0.7714 0.7683 0.8974 0.047 Uiso 1 1 calc R . .
C18 C 0.7097(3) 0.6832(5) 0.9090(3) 0.0317(16) Uani 1 1 d . . .
H18A H 0.7059 0.7036 0.9443 0.038 Uiso 1 1 calc R . .
C19 C 0.6595(3) 0.0277(6) 0.5231(3) 0.0358(17) Uani 1 1 d . . .
H19A H 0.6402 -0.0210 0.5044 0.043 Uiso 1 1 calc R . .
C20 C 0.6900(3) 0.0919(6) 0.4958(3) 0.0401(19) Uani 1 1 d . . .
H20A H 0.6936 0.0849 0.4591 0.048 Uiso 1 1 calc R . .
C21 C 0.7152(3) 0.1661(7) 0.5225(3) 0.0414(19) Uani 1 1 d . . .
H21A H 0.7350 0.2139 0.5039 0.050 Uiso 1 1 calc R . .
C22 C 0.7123(3) 0.1728(6) 0.5751(3) 0.0345(17) Uani 1 1 d . . .
H22A H 0.7303 0.2241 0.5934 0.041 Uiso 1 1 calc R . .
C23 C 0.6820(2) 0.1017(5) 0.6023(3) 0.0270(15) Uani 1 1 d . . .
C24 C 0.7043(2) 0.1526(5) 0.6899(3) 0.0261(14) Uani 1 1 d . . .
C25 C 0.7561(3) 0.1479(7) 0.6844(3) 0.0359(18) Uani 1 1 d . . .
H25A H 0.7704 0.1153 0.6549 0.043 Uiso 1 1 calc R . .
C26 C 0.7848(3) 0.1909(7) 0.7221(4) 0.040(2) Uani 1 1 d . . .
H26A H 0.8194 0.1848 0.7195 0.048 Uiso 1 1 calc R . .
C27 C 0.7643(3) 0.2441(7) 0.7649(3) 0.0334(17) Uani 1 1 d . . .
C28 C 0.7123(2) 0.2449(5) 0.7684(3) 0.0222(13) Uani 1 1 d . . .
C29 C 0.7897(2) 0.2928(7) 0.8044(3) 0.0398(19) Uani 1 1 d . . .
H29A H 0.8244 0.2941 0.8035 0.048 Uiso 1 1 calc R . .
C30 C 0.7655(3) 0.3393(6) 0.8449(3) 0.0341(17) Uani 1 1 d . . .
H30A H 0.7834 0.3739 0.8714 0.041 Uiso 1 1 calc R . .
C31 C 0.7141(2) 0.3357(5) 0.8473(3) 0.0261(14) Uani 1 1 d . . .
C32 C 0.7033(2) 0.3921(6) 0.9354(3) 0.0307(16) Uani 1 1 d . . .
C33 C 0.7378(3) 0.3268(6) 0.9585(3) 0.0359(18) Uani 1 1 d . . .
H33A H 0.7535 0.2747 0.9384 0.043 Uiso 1 1 calc R . .
C34 C 0.7489(3) 0.3379(7) 1.0099(3) 0.043(2) Uani 1 1 d . . .
H34A H 0.7727 0.2941 1.0256 0.052 Uiso 1 1 calc R . .
C35 C 0.7258(3) 0.4126(7) 1.0393(3) 0.042(2) Uani 1 1 d . . .
H35A H 0.7341 0.4224 1.0750 0.051 Uiso 1 1 calc R . .
C36 C 0.6915(3) 0.4710(6) 1.0167(3) 0.0364(18) Uani 1 1 d . . .
H36A H 0.6744 0.5193 1.0378 0.044 Uiso 1 1 calc R . .
C37 C 0.6876(3) -0.2024(5) 0.6276(3) 0.0290(15) Uani 1 1 d . . .
H37A H 0.6786 -0.2243 0.5936 0.035 Uiso 1 1 calc R . .
C38 C 0.7278(3) -0.2457(6) 0.6492(3) 0.0362(18) Uani 1 1 d . . .
H38A H 0.7459 -0.2968 0.6308 0.043 Uiso 1 1 calc R . .
C39 C 0.7419(3) -0.2144(7) 0.6978(4) 0.041(2) Uani 1 1 d . . .
H39A H 0.7706 -0.2426 0.7131 0.050 Uiso 1 1 calc R . .
C40 C 0.7146(3) -0.1419(5) 0.7247(3) 0.0312(16) Uani 1 1 d . . .
H40A H 0.7248 -0.1184 0.7581 0.037 Uiso 1 1 calc R . .
C41 C 0.6711(2) -0.1034(6) 0.7017(3) 0.0266(14) Uani 1 1 d . . .
C42 C 0.6387(3) -0.0167(5) 0.7766(3) 0.0265(14) Uani 1 1 d . . .
C43 C 0.6454(3) -0.0983(6) 0.8153(3) 0.0315(16) Uani 1 1 d . . .
H43A H 0.6547 -0.1657 0.8044 0.038 Uiso 1 1 calc R . .
C44 C 0.6388(3) -0.0793(6) 0.8652(3) 0.0353(18) Uani 1 1 d . . .
H44A H 0.6414 -0.1344 0.8895 0.042 Uiso 1 1 calc R . .
C45 C 0.6278(3) 0.0212(6) 0.8834(3) 0.0300(16) Uani 1 1 d . . .
C46 C 0.6217(2) 0.0985(6) 0.8463(3) 0.0234(14) Uani 1 1 d . . .
C47 C 0.6235(3) 0.0508(7) 0.9371(4) 0.0376(18) Uani 1 1 d . . .
H47A H 0.6295 0.0019 0.9640 0.045 Uiso 1 1 calc R . .
C48 C 0.6108(3) 0.1494(6) 0.9489(3) 0.0350(17) Uani 1 1 d . . .
H48A H 0.6057 0.1682 0.9843 0.042 Uiso 1 1 calc R . .
C49 C 0.6050(2) 0.2256(6) 0.9088(3) 0.0254(14) Uani 1 1 d . . .
C50 C 0.5710(3) 0.3627(6) 0.9599(3) 0.0351(17) Uani 1 1 d . . .
C51 C 0.5332(3) 0.3105(7) 0.9850(4) 0.049(2) Uani 1 1 d . . .
H51A H 0.5247 0.2435 0.9728 0.059 Uiso 1 1 calc R . .
C52 C 0.5076(4) 0.3503(9) 1.0262(4) 0.066(3) Uani 1 1 d . . .
H52A H 0.4833 0.3116 1.0442 0.079 Uiso 1 1 calc R . .
C53 C 0.5198(4) 0.4534(9) 1.0404(5) 0.075(4) Uani 1 1 d . . .
H53A H 0.5039 0.4853 1.0691 0.091 Uiso 1 1 calc R . .
C54 C 0.5537(4) 0.5060(8) 1.0132(4) 0.055(3) Uani 1 1 d . . .
H54A H 0.5600 0.5758 1.0225 0.066 Uiso 1 1 calc R . .
C55 C 0.5469(3) -0.2269(6) 0.6483(3) 0.0330(17) Uani 1 1 d . . .
H55A H 0.5632 -0.2615 0.6207 0.040 Uiso 1 1 calc R . .
C56 C 0.5148(3) -0.2827(6) 0.6770(4) 0.0374(18) Uani 1 1 d . . .
H56A H 0.5091 -0.3536 0.6695 0.045 Uiso 1 1 calc R . .
C57 C 0.4905(3) -0.2346(6) 0.7172(3) 0.0373(18) Uani 1 1 d . . .
H57A H 0.4679 -0.2716 0.7382 0.045 Uiso 1 1 calc R . .
C58 C 0.4999(3) -0.1314(6) 0.7265(3) 0.0332(17) Uani 1 1 d . . .
H58A H 0.4838 -0.0964 0.7541 0.040 Uiso 1 1 calc R . .
C59 C 0.5335(3) -0.0780(6) 0.6947(3) 0.0314(16) Uani 1 1 d . . .
C60 C 0.5190(2) 0.0926(5) 0.7297(3) 0.0238(14) Uani 1 1 d . . .
C61 C 0.4675(2) 0.0925(5) 0.7305(3) 0.0261(14) Uani 1 1 d . . .
H61A H 0.4501 0.0394 0.7128 0.031 Uiso 1 1 calc R . .
C62 C 0.4419(3) 0.1683(6) 0.7566(3) 0.0332(17) Uani 1 1 d . . .
H62A H 0.4072 0.1680 0.7568 0.040 Uiso 1 1 calc R . .
C63 C 0.4678(2) 0.2455(6) 0.7828(3) 0.0279(15) Uani 1 1 d . . .
C64 C 0.5185(2) 0.2449(5) 0.7810(3) 0.0201(13) Uani 1 1 d . . .
C65 C 0.4456(2) 0.3229(6) 0.8140(3) 0.0336(17) Uani 1 1 d . . .
H65A H 0.4112 0.3223 0.8190 0.040 Uiso 1 1 calc R . .
C66 C 0.4735(3) 0.3990(6) 0.8371(3) 0.0329(16) Uani 1 1 d . . .
H66A H 0.4582 0.4516 0.8572 0.039 Uiso 1 1 calc R . .
C67 C 0.5250(2) 0.3986(6) 0.8307(3) 0.0261(14) Uani 1 1 d . . .
C68 C 0.5435(3) 0.5668(5) 0.8637(3) 0.0281(15) Uani 1 1 d . . .
C69 C 0.5054(3) 0.6221(7) 0.8372(3) 0.0374(18) Uani 1 1 d . . .
H69A H 0.4865 0.5881 0.8112 0.045 Uiso 1 1 calc R . .
C70 C 0.4958(3) 0.7238(6) 0.8492(4) 0.0398(19) Uani 1 1 d . . .
H70A H 0.4698 0.7598 0.8325 0.048 Uiso 1 1 calc R . .
C71 C 0.5250(3) 0.7729(7) 0.8862(4) 0.046(2) Uani 1 1 d . . .
H71A H 0.5185 0.8422 0.8963 0.056 Uiso 1 1 calc R . .
C72 C 0.5636(3) 0.7194(6) 0.9082(3) 0.0397(19) Uani 1 1 d . . .
H72A H 0.5850 0.7553 0.9311 0.048 Uiso 1 1 calc R . .
C73 C 0.6111(4) -0.2175(8) 0.5158(4) 0.053(2) Uiso 1 1 d . . .
C74 C 0.6463(3) 0.7346(6) 1.0156(3) 0.0361(17) Uani 1 1 d . . .
P1 P 0.86062(11) 0.9020(2) 0.77537(14) 0.0653(8) Uani 1 1 d D . .
F1 F 0.8577(5) 0.7856(9) 0.7560(6) 0.098(3) Uiso 0.70 1 d PD B 1
F2 F 0.8354(5) 0.9337(12) 0.7184(6) 0.114(4) Uiso 0.70 1 d PD B 1
F3 F 0.8616(5) 1.0218(10) 0.7878(6) 0.108(4) Uiso 0.70 1 d PD B 1
F4 F 0.8786(9) 0.8372(18) 0.8234(9) 0.186(9) Uiso 0.70 1 d PD B 1
F1' F 0.8765(8) 0.7751(14) 0.7842(9) 0.065(6) Uiso 0.30 1 d PD B 2
F2' F 0.8494(14) 0.856(3) 0.7174(11) 0.129(11) Uiso 0.30 1 d PD B 2
F3' F 0.8501(10) 1.0102(18) 0.7549(11) 0.091(8) Uiso 0.30 1 d PD B 2
F4' F 0.8802(4) 0.8982(16) 0.8333(4) 0.049(4) Uiso 0.30 1 d PD B 2
F5 F 0.9151(3) 0.9124(7) 0.7539(4) 0.095(2) Uani 1 1 d . B .
F6 F 0.8063(2) 0.8917(7) 0.7984(4) 0.101(3) Uani 1 1 d D B .
O1 O 0.7540(2) 0.5708(6) 0.3684(4) 0.070(2) Uani 1 1 d . . .
H1B H 0.7451 0.5155 0.3461 0.105 Uiso 1 1 d . . .
H1C H 0.7412 0.5474 0.4022 0.105 Uiso 1 1 d . . .
C75 C 0.8066(3) 0.4472(10) 0.6699(5) 0.078(4) Uani 1 1 d D . .
H75A H 0.8190 0.3753 0.6715 0.094 Uiso 1 1 calc R . .
H75B H 0.8182 0.4781 0.6367 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.83065(12) 0.5171(3) 0.72183(13) 0.0789(8) Uani 1 1 d D . .
Cl2 Cl 0.74235(11) 0.4453(3) 0.66996(16) 0.0823(10) Uani 1 1 d D . .
C76 C 0.4228(3) 0.4264(9) 0.6764(5) 0.069(3) Uani 1 1 d D . .
H76A H 0.4127 0.4954 0.6635 0.083 Uiso 1 1 calc R . .
H76B H 0.4096 0.4180 0.7121 0.083 Uiso 1 1 calc R . .
Cl3 Cl 0.48711(8) 0.4199(2) 0.67854(11) 0.0581(6) Uani 1 1 d D . .
Cl4 Cl 0.39767(12) 0.3300(3) 0.63549(12) 0.0839(10) Uani 1 1 d D . .
C77 C 0.5657(3) -0.0475(15) 0.4029(5) 0.142(8) Uani 1 1 d D . .
H77A H 0.5657 -0.0071 0.4357 0.171 Uiso 1 1 calc R . .
H77B H 0.5791 -0.1168 0.4108 0.171 Uiso 1 1 calc R . .
Cl5 Cl 0.50510(10) -0.0614(2) 0.38141(13) 0.0706(8) Uani 1 1 d D . .
Cl6 Cl 0.6040(2) 0.0139(7) 0.3578(3) 0.179(3) Uani 1 1 d D . .
C78 C 0.6121(6) 1.2050(8) 1.1395(4) 0.111(6) Uani 1 1 d D . .
H78A H 0.5878 1.2375 1.1629 0.133 Uiso 1 1 calc R . .
H78B H 0.6399 1.1812 1.1611 0.133 Uiso 1 1 calc R . .
Cl7 Cl 0.58538(18) 1.0985(4) 1.10802(17) 0.1111(13) Uani 1 1 d D . .
Cl8 Cl 0.6324(4) 1.2946(6) 1.0949(2) 0.240(6) Uani 1 1 d D . .
C79 C 0.7224(9) 0.499(3) 0.5160(7) 0.227(15) Uiso 1 1 d D . .
H79A H 0.7203 0.4333 0.5359 0.272 Uiso 1 1 calc R . .
H79B H 0.6908 0.5356 0.5188 0.272 Uiso 1 1 calc R . .
Cl9 Cl 0.7713(6) 0.5775(7) 0.5399(4) 0.339(9) Uani 1 1 d D . .
Cl10 Cl 0.7372(4) 0.4745(8) 0.4499(6) 0.302(8) Uani 1 1 d D . .
C80 C 0.6119(9) 0.3412(13) 0.4389(16) 0.250(18) Uiso 1 1 d D . .
H80A H 0.6141 0.3419 0.4004 0.300 Uiso 1 1 calc R . .
H80B H 0.6449 0.3541 0.4537 0.300 Uiso 1 1 calc R . .
Cl11 Cl 0.5882(6) 0.2258(9) 0.4612(3) 0.369(10) Uani 1 1 d D . .
Cl12 Cl 0.5683(4) 0.4359(4) 0.4621(3) 0.230(5) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Co Co 0.3494 0.9721 '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'
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
N1 Co1 N19 89.2(3) . . ?
N1 Co1 N13 171.9(3) . . ?
N19 Co1 N13 89.2(3) . . ?
N1 Co1 N7 89.2(2) . . ?
N19 Co1 N7 171.6(3) . . ?
N13 Co1 N7 91.2(2) . . ?
N1 Co1 N25 94.4(3) . . ?
N19 Co1 N25 95.4(3) . . ?
N13 Co1 N25 93.6(3) . . ?
N7 Co1 N25 93.0(3) . . ?
N1 Co1 Co2 86.52(18) . . ?
N19 Co1 Co2 85.80(19) . . ?
N13 Co1 Co2 85.46(19) . . ?
N7 Co1 Co2 85.85(17) . . ?
N25 Co1 Co2 178.48(19) . . ?
N8 Co2 N20 178.5(3) . . ?
N8 Co2 N2 89.9(2) . . ?
N20 Co2 N2 89.8(3) . . ?
N8 Co2 N14 89.6(2) . . ?
N20 Co2 N14 90.7(3) . . ?
N2 Co2 N14 177.5(3) . . ?
N8 Co2 Co3 89.04(18) . . ?
N20 Co2 Co3 89.47(18) . . ?
N2 Co2 Co3 89.40(17) . . ?
N14 Co2 Co3 88.13(18) . . ?
N8 Co2 Co1 90.29(18) . . ?
N20 Co2 Co1 91.20(18) . . ?
N2 Co2 Co1 89.79(17) . . ?
N14 Co2 Co1 92.68(18) . . ?
Co3 Co2 Co1 178.94(6) . . ?
N15 Co3 N3 178.4(2) . . ?
N15 Co3 N21 91.4(2) . . ?
N3 Co3 N21 90.0(2) . . ?
N15 Co3 N9 89.0(2) . . ?
N3 Co3 N9 89.6(2) . . ?
N21 Co3 N9 179.5(3) . . ?
N15 Co3 Co4 89.82(18) . . ?
N3 Co3 Co4 90.97(18) . . ?
N21 Co3 Co4 90.42(17) . . ?
N9 Co3 Co4 89.81(18) . . ?
N15 Co3 Co2 90.20(18) . . ?
N3 Co3 Co2 89.01(18) . . ?
N21 Co3 Co2 89.61(17) . . ?
N9 Co3 Co2 90.16(18) . . ?
Co4 Co3 Co2 179.96(7) . . ?
N22 Co4 N16 90.1(2) . . ?
N22 Co4 N4 91.0(2) . . ?
N16 Co4 N4 178.9(2) . . ?
N22 Co4 N10 179.0(3) . . ?
N16 Co4 N10 89.2(2) . . ?
N4 Co4 N10 89.7(2) . . ?
N22 Co4 Co3 90.44(18) . . ?
N16 Co4 Co3 90.50(19) . . ?
N4 Co4 Co3 89.80(17) . . ?
N10 Co4 Co3 90.36(18) . . ?
N22 Co4 Co5 89.49(18) . . ?
N16 Co4 Co5 89.40(19) . . ?
N4 Co4 Co5 90.30(17) . . ?
N10 Co4 Co5 89.71(18) . . ?
Co3 Co4 Co5 179.88(6) . . ?
N5 Co5 N17 177.5(3) . . ?
N5 Co5 N23 90.3(3) . . ?
N17 Co5 N23 91.0(3) . . ?
N5 Co5 N11 89.4(2) . . ?
N17 Co5 N11 89.3(3) . . ?
N23 Co5 N11 178.3(3) . . ?
N5 Co5 Co4 88.06(18) . . ?
N17 Co5 Co4 89.77(19) . . ?
N23 Co5 Co4 89.36(19) . . ?
N11 Co5 Co4 88.94(18) . . ?
N5 Co5 Co6 91.42(18) . . ?
N17 Co5 Co6 90.72(19) . . ?
N23 Co5 Co6 91.86(19) . . ?
N11 Co5 Co6 89.84(18) . . ?
Co4 Co5 Co6 178.68(5) . . ?
N12 Co6 N18 88.7(3) . . ?
N12 Co6 N24 172.0(3) . . ?
N18 Co6 N24 89.3(3) . . ?
N12 Co6 N6 89.3(2) . . ?
N18 Co6 N6 171.2(3) . . ?
N24 Co6 N6 91.5(2) . . ?
N12 Co6 N26 93.5(3) . . ?
N18 Co6 N26 95.6(3) . . ?
N24 Co6 N26 94.4(3) . . ?
N6 Co6 N26 93.1(3) . . ?
N12 Co6 Co5 86.67(18) . . ?
N18 Co6 Co5 85.92(19) . . ?
N24 Co6 Co5 85.51(17) . . ?
N6 Co6 Co5 85.40(17) . . ?
N26 Co6 Co5 178.5(2) . . ?
C5 N1 C1 118.3(6) . . ?
C5 N1 Co1 121.0(5) . . ?
C1 N1 Co1 120.6(5) . . ?
C6 N2 C5 123.2(6) . . ?
C6 N2 Co2 118.5(4) . . ?
C5 N2 Co2 118.3(5) . . ?
C6 N3 C10 119.0(6) . . ?
C6 N3 Co3 121.2(5) . . ?
C10 N3 Co3 119.6(5) . . ?
C13 N4 C10 119.8(6) . . ?
C13 N4 Co4 120.1(5) . . ?
C10 N4 Co4 120.1(5) . . ?
C13 N5 C14 120.2(6) . . ?
C13 N5 Co5 122.3(5) . . ?
C14 N5 Co5 116.4(5) . . ?
C18 N6 C14 117.5(6) . . ?
C18 N6 Co6 119.5(5) . . ?
C14 N6 Co6 122.3(4) . . ?
C23 N7 C19 119.1(6) . . ?
C23 N7 Co1 120.6(5) . . ?
C19 N7 Co1 119.9(5) . . ?
C23 N8 C24 123.8(6) . . ?
C23 N8 Co2 117.4(5) . . ?
C24 N8 Co2 118.5(5) . . ?
C24 N9 C28 120.0(5) . . ?
C24 N9 Co3 119.3(4) . . ?
C28 N9 Co3 120.4(4) . . ?
C31 N10 C28 120.2(6) . . ?
C31 N10 Co4 120.1(5) . . ?
C28 N10 Co4 119.5(5) . . ?
C31 N11 C32 123.4(6) . . ?
C31 N11 Co5 119.3(5) . . ?
C32 N11 Co5 117.1(5) . . ?
C32 N12 C36 116.3(7) . . ?
C32 N12 Co6 122.0(5) . . ?
C36 N12 Co6 121.5(5) . . ?
C37 N13 C41 116.6(6) . . ?
C37 N13 Co1 121.3(5) . . ?
C41 N13 Co1 121.9(5) . . ?
C42 N14 C41 124.7(6) . . ?
C42 N14 Co2 120.2(5) . . ?
C41 N14 Co2 114.5(5) . . ?
C42 N15 C46 119.5(6) . . ?
C42 N15 Co3 119.4(5) . . ?
C46 N15 Co3 121.1(5) . . ?
C49 N16 C46 119.1(6) . . ?
C49 N16 Co4 119.9(5) . . ?
C46 N16 Co4 120.5(5) . . ?
C50 N17 C49 123.9(6) . . ?
C50 N17 Co5 117.7(5) . . ?
C49 N17 Co5 118.3(5) . . ?
C54 N18 C50 119.1(7) . . ?
C54 N18 Co6 119.7(6) . . ?
C50 N18 Co6 121.3(5) . . ?
C55 N19 C59 117.6(7) . . ?
C55 N19 Co1 121.1(5) . . ?
C59 N19 Co1 121.3(5) . . ?
C60 N20 C59 123.5(6) . . ?
C60 N20 Co2 119.3(5) . . ?
C59 N20 Co2 117.1(5) . . ?
C60 N21 C64 118.8(5) . . ?
C60 N21 Co3 120.3(4) . . ?
C64 N21 Co3 120.9(4) . . ?
C67 N22 C64 118.9(5) . . ?
C67 N22 Co4 120.4(5) . . ?
C64 N22 Co4 120.6(4) . . ?
C68 N23 C67 123.8(6) . . ?
C68 N23 Co5 117.1(5) . . ?
C67 N23 Co5 119.2(5) . . ?
C72 N24 C68 119.9(6) . . ?
C72 N24 Co6 119.0(5) . . ?
C68 N24 Co6 121.1(5) . . ?
C73 N25 Co1 169.3(7) . . ?
C74 N26 Co6 162.5(7) . . ?
C2 C1 N1 122.6(7) . . ?
C1 C2 C3 119.8(7) . . ?
C4 C3 C2 118.8(7) . . ?
C3 C4 C5 120.8(7) . . ?
N1 C5 N2 115.5(6) . . ?
N1 C5 C4 119.6(6) . . ?
N2 C5 C4 124.5(6) . . ?
N3 C6 N2 115.3(6) . . ?
N3 C6 C7 121.7(6) . . ?
N2 C6 C7 122.6(6) . . ?
C8 C7 C6 118.5(6) . . ?
C7 C8 C9 120.8(7) . . ?
C8 C9 C11 125.7(7) . . ?
C8 C9 C10 117.9(6) . . ?
C11 C9 C10 116.3(7) . . ?
N3 C10 N4 116.1(6) . . ?
N3 C10 C9 121.9(7) . . ?
N4 C10 C9 122.0(6) . . ?
C12 C11 C9 121.9(7) . . ?
C11 C12 C13 119.2(6) . . ?
N4 C13 N5 114.1(6) . . ?
N4 C13 C12 120.6(6) . . ?
N5 C13 C12 125.1(6) . . ?
N6 C14 C15 121.2(7) . . ?
N6 C14 N5 113.8(6) . . ?
C15 C14 N5 124.6(7) . . ?
C16 C15 C14 121.4(8) . . ?
C15 C16 C17 117.9(8) . . ?
C18 C17 C16 118.4(7) . . ?
N6 C18 C17 123.5(7) . . ?
N7 C19 C20 122.5(8) . . ?
C21 C20 C19 118.4(8) . . ?
C22 C21 C20 121.1(8) . . ?
C21 C22 C23 118.9(8) . . ?
N7 C23 N8 116.1(6) . . ?
N7 C23 C22 119.9(6) . . ?
N8 C23 C22 123.5(7) . . ?
N9 C24 N8 116.3(6) . . ?
N9 C24 C25 121.1(6) . . ?
N8 C24 C25 122.5(6) . . ?
C26 C25 C24 119.0(7) . . ?
C25 C26 C27 121.4(7) . . ?
C29 C27 C26 126.4(7) . . ?
C29 C27 C28 116.8(7) . . ?
C26 C27 C28 116.7(7) . . ?
N10 C28 N9 116.4(5) . . ?
N10 C28 C27 122.0(6) . . ?
N9 C28 C27 121.7(6) . . ?
C30 C29 C27 121.0(6) . . ?
C29 C30 C31 120.0(7) . . ?
N10 C31 N11 116.2(6) . . ?
N10 C31 C30 119.9(7) . . ?
N11 C31 C30 123.6(6) . . ?
N11 C32 N12 115.2(6) . . ?
N11 C32 C33 123.8(7) . . ?
N12 C32 C33 120.8(7) . . ?
C34 C33 C32 119.9(8) . . ?
C33 C34 C35 120.1(8) . . ?
C36 C35 C34 118.6(8) . . ?
C35 C36 N12 124.2(8) . . ?
C38 C37 N13 125.0(7) . . ?
C37 C38 C39 118.7(7) . . ?
C38 C39 C40 120.3(8) . . ?
C39 C40 C41 118.8(8) . . ?
N14 C41 N13 116.3(6) . . ?
N14 C41 C40 123.1(7) . . ?
N13 C41 C40 120.3(6) . . ?
N14 C42 N15 116.9(6) . . ?
N14 C42 C43 124.0(6) . . ?
N15 C42 C43 118.9(7) . . ?
C44 C43 C42 120.6(7) . . ?
C43 C44 C45 121.5(7) . . ?
C46 C45 C44 117.4(7) . . ?
C46 C45 C47 117.1(7) . . ?
C44 C45 C47 125.4(7) . . ?
N16 C46 C45 123.7(7) . . ?
N16 C46 N15 114.4(6) . . ?
C45 C46 N15 121.9(7) . . ?
C48 C47 C45 119.1(8) . . ?
C47 C48 C49 121.0(8) . . ?
N16 C49 N17 116.7(6) . . ?
N16 C49 C48 119.7(7) . . ?
N17 C49 C48 123.3(6) . . ?
N17 C50 N18 115.5(7) . . ?
N17 C50 C51 126.1(7) . . ?
N18 C50 C51 118.0(7) . . ?
C52 C51 C50 123.6(9) . . ?
C51 C52 C53 115.5(8) . . ?
C54 C53 C52 120.2(8) . . ?
C53 C54 N18 123.2(9) . . ?
N19 C55 C56 125.3(8) . . ?
C55 C56 C57 118.7(7) . . ?
C56 C57 C58 118.5(7) . . ?
C57 C58 C59 119.7(7) . . ?
N19 C59 N20 116.2(6) . . ?
N19 C59 C58 120.2(7) . . ?
N20 C59 C58 123.4(7) . . ?
N20 C60 N21 115.2(6) . . ?
N20 C60 C61 124.6(6) . . ?
N21 C60 C61 119.9(6) . . ?
C62 C61 C60 120.9(6) . . ?
C61 C62 C63 119.1(7) . . ?
C64 C63 C62 119.1(7) . . ?
C64 C63 C65 116.8(7) . . ?
C62 C63 C65 124.0(6) . . ?
N21 C64 N22 114.7(5) . . ?
N21 C64 C63 121.9(6) . . ?
N22 C64 C63 123.3(6) . . ?
C66 C65 C63 120.7(6) . . ?
C65 C66 C67 119.8(7) . . ?
N23 C67 N22 115.1(6) . . ?
N23 C67 C66 124.5(6) . . ?
N22 C67 C66 120.1(6) . . ?
N23 C68 N24 117.2(6) . . ?
N23 C68 C69 124.0(7) . . ?
N24 C68 C69 118.5(6) . . ?
C70 C69 C68 120.7(7) . . ?
C69 C70 C71 118.5(8) . . ?
C72 C71 C70 119.2(7) . . ?
N24 C72 C71 122.9(7) . . ?
N25 C73 S1' 156.8(11) . . ?
N25 C73 S1 171.0(10) . . ?
S1' C73 S1 31.5(5) . . ?
N26 C74 S2 177.9(8) . . ?
F3' P1 F4 145.1(15) . . ?
F3' P1 F4' 114.6(14) . . ?
F4 P1 F4' 30.5(8) . . ?
F3' P1 F3 34.1(10) . . ?
F4 P1 F3 111.1(11) . . ?
F4' P1 F3 80.5(10) . . ?
F3' P1 F1 139.0(13) . . ?
F4 P1 F1 75.8(10) . . ?
F4' P1 F1 106.4(9) . . ?
F3 P1 F1 173.1(8) . . ?
F3' P1 F5 88.9(11) . . ?
F4 P1 F5 91.3(9) . . ?
F4' P1 F5 90.6(6) . . ?
F3 P1 F5 88.4(6) . . ?
F1 P1 F5 91.1(6) . . ?
F3' P1 F6 91.6(11) . . ?
F4 P1 F6 87.5(10) . . ?
F4' P1 F6 88.0(5) . . ?
F3 P1 F6 91.3(6) . . ?
F1 P1 F6 89.5(6) . . ?
F5 P1 F6 178.6(5) . . ?
F3' P1 F2' 89.1(15) . . ?
F4 P1 F2' 125.5(15) . . ?
F4' P1 F2' 155.6(15) . . ?
F3 P1 F2' 122.9(13) . . ?
F1 P1 F2' 50.2(12) . . ?
F5 P1 F2' 83.8(14) . . ?
F6 P1 F2' 97.6(14) . . ?
F3' P1 F2 52.7(12) . . ?
F4 P1 F2 161.7(11) . . ?
F4' P1 F2 166.4(9) . . ?
F3 P1 F2 86.7(7) . . ?
F1 P1 F2 86.4(8) . . ?
F5 P1 F2 93.6(6) . . ?
F6 P1 F2 87.8(6) . . ?
F2' P1 F2 38.0(11) . . ?
F3' P1 F1' 167.1(13) . . ?
F4 P1 F1' 45.9(11) . . ?
F4' P1 F1' 76.1(10) . . ?
F3 P1 F1' 155.1(10) . . ?
F1 P1 F1' 31.3(7) . . ?
F5 P1 F1' 83.7(8) . . ?
F6 P1 F1' 96.1(8) . . ?
F2' P1 F1' 79.7(13) . . ?
F2 P1 F1' 117.2(10) . . ?
Cl1 C75 Cl2 112.6(5) . . ?
Cl3 C76 Cl4 111.8(5) . . ?
Cl6 C77 Cl5 113.8(7) . . ?
Cl8 C78 Cl7 111.0(7) . . ?
Cl10 C79 Cl9 105.0(11) . . ?
Cl11 C80 Cl12 103.2(8) . . ?
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
Co1 N1 1.978(6) . ?
Co1 N19 1.979(6) . ?
Co1 N13 1.984(6) . ?
Co1 N7 1.992(6) . ?
Co1 N25 2.073(6) . ?
Co1 Co2 2.3139(13) . ?
Co2 N8 1.906(6) . ?
Co2 N20 1.911(6) . ?
Co2 N2 1.912(6) . ?
Co2 N14 1.930(6) . ?
Co2 Co3 2.2735(13) . ?
Co3 N15 1.921(6) . ?
Co3 N3 1.924(6) . ?
Co3 N21 1.929(5) . ?
Co3 N9 1.933(5) . ?
Co3 Co4 2.2555(12) . ?
Co4 N22 1.930(5) . ?
Co4 N16 1.932(6) . ?
Co4 N4 1.936(6) . ?
Co4 N10 1.949(5) . ?
Co4 Co5 2.2727(13) . ?
Co5 N5 1.908(6) . ?
Co5 N17 1.915(6) . ?
Co5 N23 1.915(6) . ?
Co5 N11 1.941(6) . ?
Co5 Co6 2.3129(13) . ?
Co6 N12 1.949(7) . ?
Co6 N18 1.975(6) . ?
Co6 N24 1.979(6) . ?
Co6 N6 2.010(6) . ?
Co6 N26 2.067(7) . ?
S1 C73 1.657(12) . ?
S1' C73 1.630(17) . ?
S2 C74 1.612(8) . ?
N1 C5 1.350(9) . ?
N1 C1 1.376(9) . ?
N2 C6 1.365(9) . ?
N2 C5 1.376(9) . ?
N3 C6 1.344(9) . ?
N3 C10 1.368(9) . ?
N4 C13 1.358(9) . ?
N4 C10 1.381(9) . ?
N5 C13 1.363(9) . ?
N5 C14 1.404(9) . ?
N6 C18 1.347(9) . ?
N6 C14 1.362(9) . ?
N7 C23 1.349(10) . ?
N7 C19 1.352(10) . ?
N8 C23 1.364(9) . ?
N8 C24 1.377(9) . ?
N9 C24 1.345(9) . ?
N9 C28 1.369(9) . ?
N10 C31 1.346(9) . ?
N10 C28 1.353(9) . ?
N11 C31 1.351(9) . ?
N11 C32 1.366(9) . ?
N12 C32 1.372(10) . ?
N12 C36 1.385(9) . ?
N13 C37 1.358(9) . ?
N13 C41 1.385(9) . ?
N14 C42 1.326(10) . ?
N14 C41 1.378(9) . ?
N15 C42 1.349(9) . ?
N15 C46 1.398(9) . ?
N16 C49 1.354(9) . ?
N16 C46 1.362(10) . ?
N17 C50 1.355(9) . ?
N17 C49 1.356(9) . ?
N18 C54 1.349(11) . ?
N18 C50 1.377(10) . ?
N19 C55 1.318(9) . ?
N19 C59 1.361(10) . ?
N20 C60 1.368(9) . ?
N20 C59 1.374(9) . ?
N21 C60 1.369(9) . ?
N21 C64 1.382(9) . ?
N22 C67 1.366(9) . ?
N22 C64 1.384(9) . ?
N23 C68 1.345(9) . ?
N23 C67 1.362(9) . ?
N24 C72 1.338(10) . ?
N24 C68 1.371(9) . ?
N25 C73 1.162(13) . ?
N26 C74 1.171(10) . ?
C1 C2 1.354(11) . ?
C2 C3 1.373(12) . ?
C3 C4 1.363(11) . ?
C4 C5 1.411(10) . ?
C6 C7 1.434(10) . ?
C7 C8 1.382(10) . ?
C8 C9 1.386(11) . ?
C9 C11 1.399(10) . ?
C9 C10 1.428(11) . ?
C11 C12 1.381(11) . ?
C12 C13 1.415(10) . ?
C14 C15 1.386(10) . ?
C15 C16 1.352(11) . ?
C16 C17 1.417(12) . ?
C17 C18 1.378(11) . ?
C19 C20 1.370(12) . ?
C20 C21 1.365(12) . ?
C21 C22 1.352(11) . ?
C22 C23 1.422(10) . ?
C24 C25 1.423(9) . ?
C25 C26 1.365(11) . ?
C26 C27 1.411(11) . ?
C27 C29 1.380(11) . ?
C27 C28 1.425(9) . ?
C29 C30 1.372(11) . ?
C30 C31 1.405(10) . ?
C32 C33 1.397(11) . ?
C33 C34 1.359(11) . ?
C34 C35 1.380(13) . ?
C35 C36 1.337(12) . ?
C37 C38 1.351(11) . ?
C38 C39 1.366(13) . ?
C39 C40 1.384(11) . ?
C40 C41 1.418(10) . ?
C42 C43 1.460(10) . ?
C43 C44 1.314(11) . ?
C44 C45 1.414(11) . ?
C45 C46 1.390(11) . ?
C45 C47 1.434(12) . ?
C47 C48 1.356(12) . ?
C48 C49 1.433(11) . ?
C50 C51 1.392(11) . ?
C51 C52 1.367(12) . ?
C52 C53 1.422(14) . ?
C53 C54 1.344(13) . ?
C55 C56 1.354(11) . ?
C56 C57 1.374(12) . ?
C57 C58 1.380(11) . ?
C58 C59 1.407(11) . ?
C60 C61 1.408(9) . ?
C61 C62 1.377(10) . ?
C62 C63 1.396(10) . ?
C63 C64 1.388(9) . ?
C63 C65 1.417(11) . ?
C65 C66 1.378(11) . ?
C66 C67 1.419(10) . ?
C68 C69 1.436(11) . ?
C69 C70 1.375(12) . ?
C70 C71 1.395(12) . ?
C71 C72 1.382(12) . ?
P1 F3' 1.52(2) . ?
P1 F4 1.57(2) . ?
P1 F4' 1.580(8) . ?
P1 F3 1.583(13) . ?
P1 F1 1.586(12) . ?
P1 F5 1.594(8) . ?
P1 F6 1.602(7) . ?
P1 F2' 1.63(3) . ?
P1 F2 1.666(14) . ?
P1 F1' 1.713(19) . ?
C75 Cl1 1.739(8) . ?
C75 Cl2 1.758(8) . ?
C76 Cl3 1.762(7) . ?
C76 Cl4 1.768(8) . ?
C77 Cl6 1.751(9) . ?
C77 Cl5 1.754(8) . ?
C78 Cl8 1.720(9) . ?
C78 Cl7 1.755(8) . ?
C79 Cl10 1.770(10) . ?
C79 Cl9 1.787(10) . ?
C80 Cl11 1.724(10) . ?
C80 Cl12 1.811(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152432
