#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107462.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_7107462
loop_
_publ_author_name
'Hailong Wang'
'Kang Wang'
'Jun Tao'
'Jianzhuang Jiang'
_publ_section_title
;
 Twist angle perturbation on mixed (phthalocyaninato)(porphyrinato)
 dysprosium(III) double-decker SMMs
;
_journal_name_full               Chem.Commun.
_journal_page_first              2973
_journal_paper_doi               10.1039/c2cc16543k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C97 H81 Cl7 Dy N12 O4'
_chemical_formula_weight         1889.39
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.959(2)
_cell_angle_beta                 97.403(2)
_cell_angle_gamma                97.046(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0969(4)
_cell_length_b                   17.6251(5)
_cell_length_c                   18.9482(5)
_cell_measurement_reflns_used    13548
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.97
_cell_volume                     4254.6(2)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         14890
_refine_ls_number_restraints     4851
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+6.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                12328
_reflns_number_total             14890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16543k.txt
_cod_data_source_block           2b
_cod_original_cell_volume        4254.5(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107462
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_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
Dy1 Dy -0.480687(16) 0.214949(12) 0.230784(12) 0.02552(8) Uani 1 1 d . . .
Cl1 Cl -0.22972(13) 0.80517(9) 0.36749(14) 0.0886(6) Uani 1 1 d U . .
Cl2 Cl -0.1078(5) 0.3317(4) 0.7405(3) 0.0829(11) Uani 0.405(5) 1 d PU A 1
Cl3 Cl -0.9798(3) -0.1223(2) 0.3612(3) 0.0793(12) Uani 0.656(11) 1 d PU B 1
Cl4 Cl -1.0298(6) 0.2867(3) -0.0929(4) 0.0713(16) Uani 0.694(17) 1 d PU C 1
Cl5 Cl 0.4802(2) 0.47250(19) 0.47530(18) 0.0682(11) Uani 0.503(3) 1 d PDU . 1
Cl6 Cl 0.3160(5) 0.4138(4) 0.3506(4) 0.0779(15) Uani 0.503(3) 1 d PDU . 1
Cl7 Cl 0.3441(4) 0.3230(3) 0.4453(4) 0.0669(13) Uani 0.503(3) 1 d PDU . 1
N1 N -0.5040(3) 0.1706(2) 0.0882(2) 0.0350(9) Uani 1 1 d U . .
N2 N -0.6184(3) 0.0424(2) 0.0446(2) 0.0427(10) Uani 1 1 d U . .
N3 N -0.5161(3) 0.0601(2) 0.1638(2) 0.0326(8) Uani 1 1 d U . .
N4 N -0.4299(3) 0.0213(2) 0.2594(2) 0.0357(9) Uani 1 1 d U . .
N5 N -0.3454(3) 0.1532(2) 0.2667(2) 0.0305(8) Uani 1 1 d U . .
N6 N -0.2075(3) 0.2629(2) 0.2912(2) 0.0349(9) Uani 1 1 d U . .
N7 N -0.3335(3) 0.2628(2) 0.1908(2) 0.0305(8) Uani 1 1 d U . .
N8 N -0.4020(3) 0.2857(2) 0.0784(2) 0.0362(9) Uani 1 1 d U . .
N9 N -0.5376(3) 0.3329(2) 0.2121(2) 0.0306(8) Uani 1 1 d U . .
N10 N -0.4024(3) 0.3388(2) 0.3462(2) 0.0281(8) Uani 1 1 d U . .
N11 N -0.5241(3) 0.1922(2) 0.3434(2) 0.0328(8) Uani 1 1 d U . .
N12 N -0.6581(3) 0.1851(2) 0.2088(2) 0.0385(9) Uani 1 1 d U . .
O1 O -0.7413(4) 0.0184(2) -0.0987(3) 0.0863(15) Uani 1 1 d U . .
O2 O -0.5426(3) -0.1444(2) 0.2423(2) 0.0536(10) Uani 1 1 d U . .
O3 O -0.0578(3) 0.2542(3) 0.4107(3) 0.0722(12) Uani 1 1 d DU . .
O4 O -0.2616(3) 0.4163(2) 0.0636(2) 0.0643(11) Uani 1 1 d U . .
C1 C -0.4777(4) 0.2240(3) 0.0541(3) 0.0364(10) Uani 1 1 d U . .
C2 C -0.5423(4) 0.2001(3) -0.0207(3) 0.0412(11) Uani 1 1 d U . .
C3 C -0.5481(4) 0.2344(3) -0.0762(3) 0.0475(13) Uani 1 1 d U . .
H3 H -0.5059 0.2825 -0.0697 0.057 Uiso 1 1 calc R . .
C4 C -0.6204(5) 0.1927(4) -0.1419(3) 0.0562(14) Uani 1 1 d U . .
H4 H -0.6262 0.2139 -0.1801 0.067 Uiso 1 1 calc R . .
C5 C -0.6834(5) 0.1218(4) -0.1531(3) 0.0595(15) Uani 1 1 d U . .
H5 H -0.7302 0.0962 -0.1983 0.071 Uiso 1 1 calc R . .
C6 C -0.6784(5) 0.0877(3) -0.0979(3) 0.0525(13) Uani 1 1 d U . .
C7 C -0.6057(4) 0.1283(3) -0.0314(3) 0.0415(11) Uani 1 1 d U . .
C8 C -0.5776(4) 0.1114(3) 0.0371(3) 0.0385(11) Uani 1 1 d U . .
C9 C -0.5873(4) 0.0171(3) 0.1013(3) 0.0399(11) Uani 1 1 d U . .
C10 C -0.6276(4) -0.0638(3) 0.0990(3) 0.0428(12) Uani 1 1 d U . .
C11 C -0.7014(4) -0.1267(3) 0.0485(3) 0.0520(14) Uani 1 1 d U . .
H11 H -0.7349 -0.1229 0.0047 0.062 Uiso 1 1 calc R . .
C12 C -0.7238(5) -0.1962(3) 0.0656(3) 0.0568(15) Uani 1 1 d U . .
H12 H -0.7737 -0.2395 0.0329 0.068 Uiso 1 1 calc R . .
C13 C -0.6735(5) -0.2020(3) 0.1298(3) 0.0529(14) Uani 1 1 d U . .
H13 H -0.6908 -0.2492 0.1398 0.064 Uiso 1 1 calc R . .
C14 C -0.5975(4) -0.1394(3) 0.1806(3) 0.0477(12) Uani 1 1 d U . .
C15 C -0.5744(4) -0.0692(3) 0.1638(3) 0.0396(11) Uani 1 1 d U . .
C16 C -0.5020(4) 0.0083(3) 0.2022(3) 0.0353(10) Uani 1 1 d U . .
C17 C -0.3557(4) 0.0856(3) 0.2856(3) 0.0337(10) Uani 1 1 d U . .
C18 C -0.2698(4) 0.0883(3) 0.3384(3) 0.0403(11) Uani 1 1 d U . .
C19 C -0.2457(5) 0.0320(3) 0.3713(3) 0.0538(14) Uani 1 1 d U . .
H19 H -0.2876 -0.0175 0.3610 0.065 Uiso 1 1 calc R . .
C20 C -0.1560(5) 0.0548(4) 0.4199(4) 0.0672(17) Uani 1 1 d U . .
H20 H -0.1376 0.0197 0.4434 0.081 Uiso 1 1 calc R . .
C21 C -0.0922(5) 0.1281(4) 0.4351(4) 0.0745(18) Uani 1 1 d U . .
H21 H -0.0333 0.1414 0.4694 0.089 Uiso 1 1 calc R . .
C22 C -0.1150(4) 0.1819(4) 0.3998(4) 0.0573(14) Uani 1 1 d U . .
C23 C -0.2054(4) 0.1602(3) 0.3505(3) 0.0408(11) Uani 1 1 d U . .
C24 C -0.2531(4) 0.1986(3) 0.3029(3) 0.0351(10) Uani 1 1 d U . .
C25 C -0.2433(3) 0.2888(3) 0.2380(3) 0.0331(10) Uani 1 1 d U . .
C26 C -0.1824(4) 0.3479(3) 0.2180(3) 0.0391(11) Uani 1 1 d U . .
C27 C -0.0867(4) 0.3903(3) 0.2485(4) 0.0515(13) Uani 1 1 d U . .
H27 H -0.0493 0.3846 0.2898 0.062 Uiso 1 1 calc R . .
C28 C -0.0503(4) 0.4417(3) 0.2138(4) 0.0596(15) Uani 1 1 d U . .
H28 H 0.0134 0.4710 0.2323 0.071 Uiso 1 1 calc R . .
C29 C -0.1058(5) 0.4506(3) 0.1525(3) 0.0568(14) Uani 1 1 d U . .
H29 H -0.0782 0.4860 0.1315 0.068 Uiso 1 1 calc R . .
C30 C -0.2014(4) 0.4084(3) 0.1212(3) 0.0478(12) Uani 1 1 d U . .
C31 C -0.2388(4) 0.3558(3) 0.1550(3) 0.0388(11) Uani 1 1 d U . .
C32 C -0.3320(4) 0.3002(3) 0.1392(3) 0.0345(10) Uani 1 1 d U . .
C33 C -0.6178(4) 0.3288(3) 0.1612(3) 0.0370(11) Uani 1 1 d U . .
C34 C -0.6122(4) 0.4043(3) 0.1487(3) 0.0493(13) Uani 1 1 d U . .
H34 H -0.6573 0.4160 0.1156 0.059 Uiso 1 1 calc R . .
C35 C -0.5290(4) 0.4554(3) 0.1940(3) 0.0470(13) Uani 1 1 d U . .
H35 H -0.5061 0.5089 0.1980 0.056 Uiso 1 1 calc R . .
C36 C -0.4824(3) 0.4112(3) 0.2350(3) 0.0333(10) Uani 1 1 d U . .
C37 C -0.3995(3) 0.4473(3) 0.2933(3) 0.0302(9) Uani 1 1 d U . .
C38 C -0.3621(3) 0.4126(3) 0.3437(3) 0.0302(9) Uani 1 1 d U . .
C39 C -0.2795(4) 0.4543(3) 0.4065(3) 0.0415(11) Uani 1 1 d U . .
H39 H -0.2392 0.5045 0.4166 0.050 Uiso 1 1 calc R . .
C40 C -0.2716(4) 0.4061(3) 0.4483(3) 0.0461(13) Uani 1 1 d U . .
H40 H -0.2242 0.4162 0.4914 0.055 Uiso 1 1 calc R . .
C41 C -0.3523(4) 0.3357(3) 0.4119(3) 0.0347(10) Uani 1 1 d U . .
C42 C -0.3796(4) 0.2778(3) 0.4434(3) 0.0401(11) Uani 1 1 d U . .
C43 C -0.4627(4) 0.2150(3) 0.4132(3) 0.0381(11) Uani 1 1 d U . .
C44 C -0.5000(5) 0.1695(3) 0.4559(3) 0.0510(13) Uani 1 1 d U . .
H44 H -0.4704 0.1728 0.5040 0.061 Uiso 1 1 calc R . .
C45 C -0.5850(5) 0.1215(3) 0.4136(3) 0.0509(13) Uani 1 1 d U . .
H45 H -0.6256 0.0854 0.4270 0.061 Uiso 1 1 calc R . .
C46 C -0.6022(4) 0.1362(3) 0.3430(3) 0.0387(11) Uani 1 1 d U . .
C47 C -0.6861(4) 0.1015(3) 0.2867(3) 0.0437(11) Uani 1 1 d U B .
C48 C -0.7111(4) 0.1229(3) 0.2233(3) 0.0449(12) Uani 1 1 d U . .
C49 C -0.8019(4) 0.0913(3) 0.1696(4) 0.0642(15) Uani 1 1 d U . .
H49 H -0.8492 0.0474 0.1656 0.077 Uiso 1 1 calc R . .
C50 C -0.8066(4) 0.1361(3) 0.1262(4) 0.0649(16) Uani 1 1 d U . .
H50 H -0.8577 0.1293 0.0867 0.078 Uiso 1 1 calc R . .
C51 C -0.7175(4) 0.1970(3) 0.1521(3) 0.0473(12) Uani 1 1 d U . .
C52 C -0.7001(4) 0.2646(3) 0.1298(3) 0.0439(12) Uani 1 1 d U . .
C53 C -0.9000(9) -0.1053(9) -0.0790(7) 0.090(4) Uani 0.564(8) 1 d PDU D 1
H53A H -0.9119 -0.1612 -0.0817 0.135 Uiso 0.564(8) 1 calc PR D 1
H53B H -0.9608 -0.0866 -0.0836 0.135 Uiso 0.564(8) 1 calc PR D 1
H53C H -0.8591 -0.0694 -0.0303 0.135 Uiso 0.564(8) 1 calc PR D 1
C54 C -0.8513(5) -0.1032(3) -0.1427(4) 0.0687(17) Uani 1 1 d DU . .
H54A H -0.8933 -0.1410 -0.1911 0.082 Uiso 1 1 calc R D 1
H54B H -0.7922 -0.1254 -0.1385 0.082 Uiso 1 1 calc R D 1
C55 C -0.8244(5) -0.0211(4) -0.1491(5) 0.089(2) Uani 1 1 d DU D .
H55 H -0.8092 -0.0339 -0.2009 0.107 Uiso 1 1 calc R . .
C56 C -0.9011(6) 0.0336(4) -0.1414(5) 0.090(2) Uani 1 1 d DU . .
H56A H -0.9388 0.0293 -0.1033 0.108 Uiso 1 1 calc R D 1
H56B H -0.8706 0.0914 -0.1253 0.108 Uiso 1 1 calc R D 1
C57 C -0.9644(11) 0.0037(10) -0.2183(7) 0.119(5) Uani 0.564(8) 1 d PDU D 1
H57A H -1.0145 0.0364 -0.2158 0.178 Uiso 0.564(8) 1 calc PR D 1
H57B H -0.9936 -0.0537 -0.2338 0.178 Uiso 0.564(8) 1 calc PR D 1
H57C H -0.9263 0.0088 -0.2553 0.178 Uiso 0.564(8) 1 calc PR D 1
C58 C -0.4703(6) -0.0578(5) 0.4079(4) 0.093(2) Uani 1 1 d U . .
H58A H -0.4675 -0.0105 0.4552 0.139 Uiso 1 1 calc R . .
H58B H -0.4407 -0.0399 0.3725 0.139 Uiso 1 1 calc R . .
H58C H -0.4361 -0.0971 0.4189 0.139 Uiso 1 1 calc R . .
C59 C -0.5765(6) -0.0987(4) 0.3716(4) 0.0788(19) Uani 1 1 d U . .
H59A H -0.6112 -0.0581 0.3623 0.095 Uiso 1 1 calc R . .
H59B H -0.6062 -0.1162 0.4078 0.095 Uiso 1 1 calc R . .
C60 C -0.5872(6) -0.1755(4) 0.2939(4) 0.0692(17) Uani 1 1 d U . .
H60 H -0.6560 -0.1999 0.2718 0.083 Uiso 1 1 calc R . .
C61 C -0.5339(7) -0.2386(4) 0.3059(4) 0.094(2) Uani 1 1 d U . .
H61A H -0.5540 -0.2518 0.3477 0.112 Uiso 1 1 calc R . .
H61B H -0.4645 -0.2168 0.3200 0.112 Uiso 1 1 calc R . .
C62 C -0.5567(8) -0.3185(5) 0.2296(4) 0.120(3) Uani 1 1 d U . .
H62A H -0.5216 -0.3593 0.2366 0.180 Uiso 1 1 calc R . .
H62B H -0.5372 -0.3049 0.1884 0.180 Uiso 1 1 calc R . .
H62C H -0.6253 -0.3406 0.2168 0.180 Uiso 1 1 calc R . .
C63 C 0.0438(14) 0.4233(9) 0.4717(12) 0.130(6) Uani 0.503(3) 1 d PDU . 2
H63D H 0.0938 0.4634 0.4685 0.195 Uiso 0.503(3) 1 calc PR . 2
H63E H 0.0166 0.4488 0.5169 0.195 Uiso 0.503(3) 1 calc PR . 2
H63F H -0.0064 0.4037 0.4263 0.195 Uiso 0.503(3) 1 calc PR . 2
C64 C 0.0875(9) 0.3499(9) 0.4772(10) 0.100(4) Uani 0.503(3) 1 d PDU . 2
H64C H 0.1123 0.3225 0.4305 0.121 Uiso 0.503(3) 1 calc PR . 2
H64D H 0.1414 0.3701 0.5209 0.121 Uiso 0.503(3) 1 calc PR . 2
C65 C 0.0106(9) 0.2875(8) 0.4872(5) 0.083(3) Uani 0.503(3) 1 d PDU . 2
H65A H 0.0413 0.2423 0.4919 0.100 Uiso 0.503(3) 1 calc PR . 2
C66 C -0.0283(10) 0.3299(10) 0.5617(7) 0.095(3) Uani 0.503(3) 1 d PDU . 2
H66C H -0.0512 0.3788 0.5595 0.114 Uiso 0.503(3) 1 calc PR . 2
H66D H -0.0844 0.2920 0.5618 0.114 Uiso 0.503(3) 1 calc PR . 2
C67 C 0.0414(13) 0.3563(12) 0.6379(8) 0.129(6) Uani 0.503(3) 1 d PDU . 2
H67D H 0.0082 0.3799 0.6800 0.194 Uiso 0.503(3) 1 calc PR . 2
H67E H 0.0952 0.3971 0.6408 0.194 Uiso 0.503(3) 1 calc PR . 2
H67F H 0.0649 0.3088 0.6414 0.194 Uiso 0.503(3) 1 calc PR . 2
C68 C -0.1282(7) 0.4969(4) -0.0567(4) 0.097(3) Uani 1 1 d U . .
H68A H -0.0944 0.4681 -0.0967 0.145 Uiso 1 1 calc R . .
H68B H -0.0823 0.5386 -0.0138 0.145 Uiso 1 1 calc R . .
H68C H -0.1746 0.5230 -0.0768 0.145 Uiso 1 1 calc R . .
C69 C -0.1790(6) 0.4376(4) -0.0308(4) 0.083(2) Uani 1 1 d U . .
H69A H -0.1319 0.4102 -0.0124 0.099 Uiso 1 1 calc R . .
H69B H -0.2244 0.3952 -0.0748 0.099 Uiso 1 1 calc R . .
C70 C -0.2358(5) 0.4780(4) 0.0347(4) 0.0699(17) Uani 1 1 d U . .
H70 H -0.1946 0.5277 0.0758 0.084 Uiso 1 1 calc R . .
C71 C -0.3242(7) 0.4997(5) 0.0008(5) 0.094(2) Uani 1 1 d U . .
H71A H -0.3682 0.4493 -0.0352 0.113 Uiso 1 1 calc R . .
H71B H -0.3061 0.5333 -0.0275 0.113 Uiso 1 1 calc R . .
C72 C -0.3768(7) 0.5495(6) 0.0675(5) 0.113(3) Uani 1 1 d U . .
H72A H -0.4340 0.5632 0.0454 0.169 Uiso 1 1 calc R . .
H72B H -0.3334 0.5997 0.1025 0.169 Uiso 1 1 calc R . .
H72C H -0.3950 0.5158 0.0951 0.169 Uiso 1 1 calc R . .
C73 C -0.3559(3) 0.5360(3) 0.3105(3) 0.0321(10) Uani 1 1 d U . .
C78 C -0.2884(5) 0.5591(4) 0.2744(4) 0.0748(17) Uani 1 1 d U . .
H78 H -0.2673 0.5178 0.2357 0.090 Uiso 1 1 calc R . .
C77 C -0.2490(6) 0.6414(4) 0.2925(4) 0.087(2) Uani 1 1 d U . .
H77 H -0.2014 0.6544 0.2670 0.104 Uiso 1 1 calc R . .
C76 C -0.2787(4) 0.7010(3) 0.3453(4) 0.0513(14) Uani 1 1 d U . .
C75 C -0.3441(5) 0.6821(3) 0.3841(4) 0.0758(19) Uani 1 1 d U . .
H75 H -0.3643 0.7243 0.4226 0.091 Uiso 1 1 calc R . .
C74 C -0.3820(5) 0.5990(3) 0.3669(4) 0.0665(16) Uani 1 1 d U . .
H74 H -0.4266 0.5866 0.3949 0.080 Uiso 1 1 calc R . .
C79 C -0.3226(5) 0.2905(3) 0.5208(3) 0.0560(14) Uani 1 1 d U A .
C80 C -0.3189(6) 0.3642(4) 0.5861(3) 0.0739(18) Uani 1 1 d U . .
H80 H -0.3531 0.4045 0.5814 0.089 Uiso 1 1 calc R . .
C81 C -0.2648(7) 0.3769(4) 0.6573(4) 0.091(2) Uani 1 1 d U A .
H81 H -0.2625 0.4256 0.7004 0.110 Uiso 1 1 calc R . .
C82 C -0.2150(7) 0.3172(5) 0.6636(4) 0.098(2) Uani 1 1 d U . .
C83 C -0.2189(6) 0.2434(4) 0.6012(4) 0.087(2) Uani 1 1 d U A .
H83 H -0.1849 0.2034 0.6068 0.105 Uiso 1 1 calc R . .
C84 C -0.2741(5) 0.2301(4) 0.5303(3) 0.0654(15) Uani 1 1 d U . .
H84 H -0.2787 0.1798 0.4884 0.078 Uiso 1 1 calc R A .
C85 C -0.7620(4) 0.0450(3) 0.3007(4) 0.0559(14) Uani 1 1 d DU . .
C86 C -0.8041(7) 0.0792(6) 0.3739(6) 0.055(2) Uani 0.656(11) 1 d PDU B 1
H86 H -0.7880 0.1354 0.4065 0.067 Uiso 0.656(11) 1 calc PR B 1
C87 C -0.8666(6) 0.0248(5) 0.3904(6) 0.053(2) Uani 0.656(11) 1 d PDU B 1
H87 H -0.8923 0.0444 0.4353 0.063 Uiso 0.656(11) 1 calc PR B 1
C88 C -0.8922(7) -0.0585(6) 0.3416(6) 0.051(2) Uani 0.656(11) 1 d PDU B 1
C89 C -0.8553(12) -0.0913(12) 0.2782(9) 0.059(3) Uani 0.656(11) 1 d PDU B 1
H89 H -0.8736 -0.1479 0.2474 0.071 Uiso 0.656(11) 1 calc PR B 1
C90 C -0.7867(4) -0.0397(3) 0.2564(3) 0.0551(13) Uani 1 1 d DU B .
H90 H -0.7595 -0.0633 0.2129 0.066 Uiso 1 1 calc R E 1
C91 C -0.7803(4) 0.2724(3) 0.0744(3) 0.0496(13) Uani 1 1 d U C .
C92 C -0.8718(4) 0.2826(3) 0.0931(4) 0.0590(15) Uani 1 1 d U . .
H92 H -0.8827 0.2860 0.1414 0.071 Uiso 1 1 calc R . .
C93 C -0.9471(5) 0.2878(4) 0.0409(4) 0.0687(18) Uani 1 1 d U C .
H93 H -1.0079 0.2943 0.0537 0.082 Uiso 1 1 calc R . .
C94 C -0.9292(5) 0.2830(3) -0.0302(4) 0.0639(18) Uani 1 1 d U . .
C95 C -0.8405(5) 0.2745(3) -0.0503(4) 0.0647(17) Uani 1 1 d U C .
H95 H -0.8302 0.2719 -0.0986 0.078 Uiso 1 1 calc R . .
C96 C -0.7649(4) 0.2697(3) 0.0030(3) 0.0550(14) Uani 1 1 d U . .
H96 H -0.7038 0.2648 -0.0099 0.066 Uiso 1 1 calc R C .
C97 C 0.4029(6) 0.3855(5) 0.4044(5) 0.057(3) Uani 0.503(3) 1 d PDU . 1
H97 H 0.4418 0.3526 0.3694 0.069 Uiso 0.503(3) 1 calc PR . 1
Cl2A Cl -0.1659(4) 0.3343(2) 0.75965(19) 0.0829(11) Uani 0.595(5) 1 d PU A 2
Cl3A Cl -1.0167(7) -0.1203(4) 0.3256(7) 0.081(3) Uani 0.344(11) 1 d PU B 2
Cl4A Cl -1.0008(10) 0.2912(8) -0.1145(8) 0.0713(16) Uani 0.306(17) 1 d PU C 2
Cl5A Cl 0.1804(4) 0.2969(4) 0.2937(3) 0.125(2) Uani 0.497(3) 1 d PDU . 2
Cl6A Cl 0.3368(6) 0.3466(5) 0.4254(4) 0.117(3) Uani 0.497(3) 1 d PDU . 2
Cl7A Cl 0.3315(7) 0.4363(5) 0.3330(5) 0.122(3) Uani 0.497(3) 1 d PDU . 2
C53A C -0.9498(8) -0.1587(7) -0.1993(9) 0.073(4) Uani 0.436(8) 1 d PDU D 2
H53D H -0.9638 -0.2093 -0.1915 0.109 Uiso 0.436(8) 1 calc PR D 2
H53E H -0.9429 -0.1716 -0.2520 0.109 Uiso 0.436(8) 1 calc PR D 2
H53F H -1.0021 -0.1286 -0.1884 0.109 Uiso 0.436(8) 1 calc PR D 2
C57A C -0.9485(10) 0.0534(9) -0.0707(7) 0.072(4) Uani 0.436(8) 1 d PDU D 2
H57D H -0.9956 0.0878 -0.0730 0.108 Uiso 0.436(8) 1 calc PR D 2
H57E H -0.8997 0.0823 -0.0246 0.108 Uiso 0.436(8) 1 calc PR D 2
H57F H -0.9804 0.0025 -0.0696 0.108 Uiso 0.436(8) 1 calc PR D 2
C63A C 0.0886(9) 0.2796(8) 0.3161(6) 0.072(3) Uani 0.497(3) 1 d PDU . 1
H63A H 0.1179 0.3158 0.2945 0.108 Uiso 0.497(3) 1 calc PR . 1
H63B H 0.0226 0.2561 0.2891 0.108 Uiso 0.497(3) 1 calc PR . 1
H63C H 0.1247 0.2357 0.3110 0.108 Uiso 0.497(3) 1 calc PR . 1
C64A C 0.0892(9) 0.3289(7) 0.4012(5) 0.060(3) Uani 0.497(3) 1 d PDU . 1
H64A H 0.1557 0.3539 0.4282 0.072 Uiso 0.497(3) 1 calc PR . 1
H64B H 0.0529 0.3734 0.4063 0.072 Uiso 0.497(3) 1 calc PR . 1
C65A C 0.0446(6) 0.2737(6) 0.4378(5) 0.053(2) Uani 0.497(3) 1 d PDU . 1
H65 H 0.0721 0.2228 0.4246 0.064 Uiso 0.497(3) 1 calc PR . 1
C66A C 0.0527(10) 0.3165(8) 0.5250(6) 0.070(3) Uani 0.497(3) 1 d PDU . 1
H66A H 0.0224 0.2766 0.5432 0.084 Uiso 0.497(3) 1 calc PR . 1
H66B H 0.1211 0.3318 0.5489 0.084 Uiso 0.50 1 calc PR . 1
C67A C 0.0073(11) 0.3938(8) 0.5533(7) 0.080(4) Uani 0.497(3) 1 d PDU . 1
H67A H 0.0151 0.4152 0.6087 0.120 Uiso 0.497(3) 1 calc PR . 1
H67B H -0.0607 0.3798 0.5307 0.120 Uiso 0.497(3) 1 calc PR . 1
H67C H 0.0389 0.4353 0.5383 0.120 Uiso 0.497(3) 1 calc PR . 1
C86A C -0.8228(14) 0.0700(13) 0.3398(11) 0.065(3) Uani 0.344(11) 1 d PDU B 2
H86A H -0.8103 0.1272 0.3688 0.077 Uiso 0.344(11) 1 calc PR B 2
C87A C -0.9095(14) 0.0267(11) 0.3486(12) 0.060(3) Uani 0.344(11) 1 d PDU B 2
H87A H -0.9516 0.0528 0.3796 0.072 Uiso 0.344(11) 1 calc PR B 2
C88A C -0.9243(14) -0.0564(12) 0.3072(12) 0.054(3) Uani 0.344(11) 1 d PDU B 2
C89A C -0.859(2) -0.090(3) 0.2590(16) 0.061(4) Uani 0.344(11) 1 d PDU B 2
H89A H -0.8681 -0.1467 0.2297 0.074 Uiso 0.344(11) 1 calc PR B 2
C97A C 0.3033(7) 0.3376(7) 0.3315(6) 0.082(4) Uani 0.497(3) 1 d PDU . 2
H97A H 0.3419 0.3017 0.2987 0.098 Uiso 0.497(3) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 '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'
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
N12 Dy1 N9 73.02(12) .
N12 Dy1 N10 115.28(13) .
N9 Dy1 N10 73.72(12) .
N12 Dy1 N11 73.45(13) .
N9 Dy1 N11 114.66(12) .
N10 Dy1 N11 72.63(12) .
N12 Dy1 N5 137.41(12) .
N9 Dy1 N5 149.08(12) .
N10 Dy1 N5 84.67(12) .
N11 Dy1 N5 78.13(12) .
N12 Dy1 N7 147.82(13) .
N9 Dy1 N7 84.01(12) .
N10 Dy1 N7 77.92(12) .
N11 Dy1 N7 137.97(13) .
N5 Dy1 N7 69.78(12) .
N12 Dy1 N1 84.71(14) .
N9 Dy1 N1 77.59(12) .
N10 Dy1 N1 137.40(12) .
N11 Dy1 N1 149.38(13) .
N5 Dy1 N1 106.10(12) .
N7 Dy1 N1 68.27(13) .
N12 Dy1 N3 78.30(13) .
N9 Dy1 N3 137.48(12) .
N10 Dy1 N3 148.31(12) .
N11 Dy1 N3 85.43(12) .
N5 Dy1 N3 68.31(12) .
N7 Dy1 N3 106.21(12) .
N1 Dy1 N3 69.02(12) .
Cl5 Cl5 C97 171.3(5) 2_666
C8 N1 C1 106.5(4) .
C8 N1 Dy1 124.5(3) .
C1 N1 Dy1 122.5(3) .
C8 N2 C9 125.7(4) .
C9 N3 C16 106.8(4) .
C9 N3 Dy1 124.0(3) .
C16 N3 Dy1 122.9(3) .
C16 N4 C17 123.8(4) .
C17 N5 C24 106.8(4) .
C17 N5 Dy1 124.6(3) .
C24 N5 Dy1 123.2(3) .
C25 N6 C24 123.8(4) .
C32 N7 C25 106.9(4) .
C32 N7 Dy1 124.9(3) .
C25 N7 Dy1 122.9(3) .
C1 N8 C32 123.1(4) .
C33 N9 C36 106.3(4) .
C33 N9 Dy1 126.2(3) .
C36 N9 Dy1 125.5(3) .
C41 N10 C38 106.3(4) .
C41 N10 Dy1 123.5(3) .
C38 N10 Dy1 123.5(3) .
C43 N11 C46 106.0(4) .
C43 N11 Dy1 125.5(3) .
C46 N11 Dy1 126.5(3) .
C51 N12 C48 106.2(4) .
C51 N12 Dy1 124.0(3) .
C48 N12 Dy1 123.9(3) .
C55 O1 C6 125.7(5) .
C14 O2 C60 121.0(5) .
C22 O3 C65A 124.4(6) .
C22 O3 C65 110.4(6) .
C65A O3 C65 42.8(6) .
C30 O4 C70 121.7(5) .
N8 C1 N1 128.1(4) .
N8 C1 C2 121.4(4) .
N1 C1 C2 110.3(4) .
C7 C2 C3 121.2(5) .
C7 C2 C1 106.0(4) .
C3 C2 C1 132.9(5) .
C4 C3 C2 116.2(5) .
C5 C4 C3 123.2(5) .
C4 C5 C6 120.9(5) .
C5 C6 C7 117.1(5) .
C5 C6 O1 127.6(5) .
C7 C6 O1 115.2(5) .
C2 C7 C6 121.5(5) .
C2 C7 C8 105.5(4) .
C6 C7 C8 133.0(5) .
N2 C8 N1 125.8(4) .
N2 C8 C7 122.5(4) .
N1 C8 C7 111.6(4) .
N3 C9 N2 126.1(4) .
N3 C9 C10 112.1(4) .
N2 C9 C10 121.8(4) .
C11 C10 C15 122.4(5) .
C11 C10 C9 132.5(5) .
C15 C10 C9 105.1(4) .
C10 C11 C12 117.3(5) .
C13 C12 C11 121.2(5) .
C12 C13 C14 122.0(5) .
O2 C14 C13 124.0(4) .
O2 C14 C15 118.7(5) .
C13 C14 C15 117.2(5) .
C10 C15 C14 119.9(5) .
C10 C15 C16 106.6(4) .
C14 C15 C16 133.6(5) .
N4 C16 N3 126.2(4) .
N4 C16 C15 124.2(4) .
N3 C16 C15 109.3(4) .
N4 C17 N5 128.0(4) .
N4 C17 C18 121.1(4) .
N5 C17 C18 110.8(4) .
C23 C18 C19 122.1(5) .
C23 C18 C17 106.4(4) .
C19 C18 C17 131.4(5) .
C20 C19 C18 115.9(5) .
C19 C20 C21 122.7(5) .
C20 C21 C22 121.0(6) .
O3 C22 C21 125.4(6) .
O3 C22 C23 117.4(5) .
C21 C22 C23 117.2(6) .
C18 C23 C22 120.9(4) .
C18 C23 C24 106.1(4) .
C22 C23 C24 133.0(5) .
N6 C24 N5 126.7(4) .
N6 C24 C23 123.2(4) .
N5 C24 C23 109.8(4) .
N6 C25 N7 128.7(4) .
N6 C25 C26 120.7(4) .
N7 C25 C26 110.4(4) .
C27 C26 C31 122.0(5) .
C27 C26 C25 131.6(5) .
C31 C26 C25 106.4(4) .
C28 C27 C26 116.2(6) .
C29 C28 C27 122.1(6) .
C28 C29 C30 122.3(5) .
O4 C30 C29 125.9(5) .
O4 C30 C31 117.8(5) .
C29 C30 C31 116.2(5) .
C30 C31 C26 121.1(5) .
C30 C31 C32 133.7(5) .
C26 C31 C32 105.1(4) .
N8 C32 N7 126.4(4) .
N8 C32 C31 122.3(4) .
N7 C32 C31 111.1(4) .
N9 C33 C52 126.6(4) .
N9 C33 C34 110.3(4) .
C52 C33 C34 122.9(4) .
C35 C34 C33 107.1(4) .
C34 C35 C36 107.0(4) .
N9 C36 C37 126.9(4) .
N9 C36 C35 109.2(4) .
C37 C36 C35 123.7(4) .
C38 C37 C36 125.7(4) .
C38 C37 C73 117.1(4) .
C36 C37 C73 116.6(4) .
N10 C38 C37 125.8(4) .
N10 C38 C39 109.9(4) .
C37 C38 C39 123.9(4) .
C40 C39 C38 107.2(4) .
C39 C40 C41 106.2(4) .
N10 C41 C42 125.1(4) .
N10 C41 C40 110.1(4) .
C42 C41 C40 124.6(4) .
C43 C42 C41 125.2(4) .
C43 C42 C79 116.9(4) .
C41 C42 C79 117.4(5) .
N11 C43 C42 126.5(4) .
N11 C43 C44 110.1(5) .
C42 C43 C44 123.2(5) .
C45 C44 C43 107.4(5) .
C44 C45 C46 107.3(5) .
N11 C46 C47 126.5(4) .
N11 C46 C45 109.1(5) .
C47 C46 C45 124.3(5) .
C46 C47 C48 125.8(4) .
C46 C47 C85 116.6(5) .
C48 C47 C85 117.0(5) .
N12 C48 C47 125.5(5) .
N12 C48 C49 109.3(5) .
C47 C48 C49 124.8(5) .
C50 C49 C48 107.8(5) .
C49 C50 C51 107.1(5) .
N12 C51 C52 125.3(4) .
N12 C51 C50 109.3(5) .
C52 C51 C50 124.9(5) .
C33 C52 C51 125.0(4) .
C33 C52 C91 117.9(4) .
C51 C52 C91 116.9(5) .
C53 C54 C55 118.6(7) .
C53 C54 C53A 86.2(9) .
C55 C54 C53A 113.5(7) .
O1 C55 C54 106.9(6) .
O1 C55 C56 112.5(6) .
C54 C55 C56 117.5(6) .
C57 C56 C57A 118.4(10) .
C57 C56 C55 106.8(8) .
C57A C56 C55 117.8(8) .
C58 C59 C60 112.5(6) .
O2 C60 C61 109.0(6) .
O2 C60 C59 105.9(5) .
C61 C60 C59 110.5(6) .
C60 C61 C62 108.9(6) .
C65 C64 C63 110.5(10) .
O3 C65 C64 102.0(9) .
O3 C65 C66 119.1(9) .
C64 C65 C66 110.1(9) .
C67 C66 C65 117.2(10) .
C68 C69 C70 113.8(6) .
O4 C70 C71 110.7(6) .
O4 C70 C69 105.7(5) .
C71 C70 C69 108.8(6) .
C70 C71 C72 109.6(7) .
C78 C73 C74 115.4(5) .
C78 C73 C37 124.5(4) .
C74 C73 C37 120.0(4) .
C73 C78 C77 122.9(6) .
C76 C77 C78 120.1(6) .
C77 C76 C75 119.9(5) .
C77 C76 Cl1 120.0(5) .
C75 C76 Cl1 120.1(5) .
C76 C75 C74 119.8(6) .
C73 C74 C75 121.9(5) .
C84 C79 C80 118.5(5) .
C84 C79 C42 121.3(5) .
C80 C79 C42 120.2(5) .
C81 C80 C79 120.4(6) .
C82 C81 C80 119.3(7) .
C81 C82 C83 121.8(6) .
C81 C82 Cl2A 114.0(6) .
C83 C82 Cl2A 123.2(6) .
C81 C82 Cl2 127.0(6) .
C83 C82 Cl2 108.7(6) .
Cl2A C82 Cl2 29.6(2) .
C82 C83 C84 119.0(7) .
C83 C84 C79 121.0(6) .
C86A C85 C90 111.8(11) .
C86A C85 C47 123.0(11) .
C90 C85 C47 123.3(5) .
C86A C85 C86 22.8(6) .
C90 C85 C86 117.7(6) .
C47 C85 C86 118.4(6) .
C87 C86 C85 118.1(8) .
C86 C87 C88 121.3(9) .
C89 C88 C87 122.5(11) .
C89 C88 Cl3 118.4(10) .
C87 C88 Cl3 119.1(8) .
C88 C89 C90 120.6(14) .
C89A C90 C85 126.2(18) .
C89A C90 C89 14.0(12) .
C85 C90 C89 119.6(9) .
C96 C91 C92 118.3(5) .
C96 C91 C52 120.3(5) .
C92 C91 C52 121.4(6) .
C93 C92 C91 121.5(7) .
C94 C93 C92 118.2(7) .
C95 C94 C93 122.3(5) .
C95 C94 Cl4 123.0(7) .
C93 C94 Cl4 114.7(6) .
C95 C94 Cl4A 103.3(7) .
C93 C94 Cl4A 134.3(7) .
Cl4 C94 Cl4A 20.1(3) .
C94 C95 C96 119.0(7) .
C91 C96 C95 120.7(6) .
Cl6 C97 Cl5 111.2(5) .
Cl6 C97 Cl7 109.0(5) .
Cl5 C97 Cl7 111.2(5) .
C65A C64A C63A 111.1(8) .
O3 C65A C64A 108.3(8) .
O3 C65A C66A 102.3(7) .
C64A C65A C66A 114.2(8) .
C67A C66A C65A 116.1(9) .
C85 C86A C87A 131.0(19) .
C88A C87A C86A 113.1(18) .
C87A C88A C89A 119(2) .
C87A C88A Cl3A 118.0(15) .
C89A C88A Cl3A 122(2) .
C90 C89A C88A 118(3) .
Cl6A C97A Cl7A 106.5(7) .
Cl6A C97A Cl5A 113.0(7) .
Cl7A C97A Cl5A 110.3(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 N12 2.439(4) .
Dy1 N9 2.444(3) .
Dy1 N10 2.446(4) .
Dy1 N11 2.450(4) .
Dy1 N5 2.453(4) .
Dy1 N7 2.459(4) .
Dy1 N1 2.479(4) .
Dy1 N3 2.494(4) .
Cl1 C76 1.750(5) .
Cl2 C82 1.879(9) .
Cl3 C88 1.737(9) .
Cl4 C94 1.754(7) .
Cl5 Cl5 1.087(6) 2_666
Cl5 C97 1.737(7) .
Cl6 C97 1.731(8) .
Cl7 C97 1.755(8) .
N1 C8 1.350(6) .
N1 C1 1.369(6) .
N2 C8 1.344(6) .
N2 C9 1.354(6) .
N3 C9 1.349(6) .
N3 C16 1.381(6) .
N4 C16 1.316(6) .
N4 C17 1.334(6) .
N5 C17 1.364(5) .
N5 C24 1.382(6) .
N6 C25 1.322(6) .
N6 C24 1.338(6) .
N7 C32 1.369(6) .
N7 C25 1.372(6) .
N8 C1 1.322(6) .
N8 C32 1.339(6) .
N9 C33 1.365(6) .
N9 C36 1.379(6) .
N10 C41 1.373(6) .
N10 C38 1.374(5) .
N11 C43 1.372(6) .
N11 C46 1.383(6) .
N12 C51 1.371(6) .
N12 C48 1.382(6) .
O1 C55 1.336(8) .
O1 C6 1.412(7) .
O2 C14 1.355(6) .
O2 C60 1.458(7) .
O3 C22 1.350(7) .
O3 C65A 1.422(7) .
O3 C65 1.496(8) .
O4 C30 1.354(7) .
O4 C70 1.418(6) .
C1 C2 1.463(7) .
C2 C7 1.387(7) .
C2 C3 1.396(6) .
C3 C4 1.391(8) .
C4 C5 1.370(8) .
C5 C6 1.387(8) .
C6 C7 1.401(7) .
C7 C8 1.454(6) .
C9 C10 1.451(6) .
C10 C11 1.377(7) .
C10 C15 1.395(7) .
C11 C12 1.390(7) .
C12 C13 1.372(8) .
C13 C14 1.394(8) .
C14 C15 1.401(6) .
C15 C16 1.468(7) .
C17 C18 1.450(7) .
C18 C23 1.388(7) .
C18 C19 1.408(6) .
C19 C20 1.381(8) .
C20 C21 1.389(9) .
C21 C22 1.395(8) .
C22 C23 1.396(7) .
C23 C24 1.463(6) .
C25 C26 1.459(6) .
C26 C27 1.393(7) .
C26 C31 1.408(7) .
C27 C28 1.392(8) .
C28 C29 1.385(8) .
C29 C30 1.394(8) .
C30 C31 1.400(7) .
C31 C32 1.463(7) .
C33 C52 1.406(7) .
C33 C34 1.431(6) .
C34 C35 1.352(7) .
C35 C36 1.445(6) .
C36 C37 1.397(6) .
C37 C38 1.397(6) .
C37 C73 1.504(6) .
C38 C39 1.446(7) .
C39 C40 1.365(7) .
C40 C41 1.456(7) .
C41 C42 1.402(6) .
C42 C43 1.400(7) .
C42 C79 1.500(7) .
C43 C44 1.436(7) .
C44 C45 1.339(8) .
C45 C46 1.451(7) .
C46 C47 1.386(7) .
C47 C48 1.405(7) .
C47 C85 1.488(7) .
C48 C49 1.432(7) .
C49 C50 1.338(8) .
C50 C51 1.446(7) .
C51 C52 1.410(7) .
C52 C91 1.496(7) .
C53 C54 1.474(8) .
C54 C55 1.503(6) .
C54 C53A 1.591(8) .
C55 C56 1.520(7) .
C56 C57 1.473(8) .
C56 C57A 1.518(8) .
C58 C59 1.527(10) .
C59 C60 1.558(9) .
C60 C61 1.484(10) .
C61 C62 1.557(10) .
C63 C64 1.530(9) .
C64 C65 1.528(9) .
C65 C66 1.538(9) .
C66 C67 1.512(9) .
C68 C69 1.463(9) .
C69 C70 1.557(10) .
C70 C71 1.486(10) .
C71 C72 1.578(11) .
C73 C78 1.350(7) .
C73 C74 1.350(7) .
C78 C77 1.383(8) .
C77 C76 1.308(8) .
C76 C75 1.336(8) .
C75 C74 1.394(8) .
C79 C84 1.387(8) .
C79 C80 1.409(8) .
C80 C81 1.386(8) .
C81 C82 1.367(10) .
C82 C83 1.382(10) .
C82 Cl2A 1.760(7) .
C83 C84 1.385(8) .
C85 C86A 1.22(2) .
C85 C90 1.383(7) .
C85 C86 1.521(12) .
C86 C87 1.371(13) .
C87 C88 1.382(13) .
C88 C89 1.33(2) .
C89 C90 1.45(2) .
C90 C89A 1.28(4) .
C91 C96 1.384(8) .
C91 C92 1.396(8) .
C92 C93 1.390(8) .
C93 C94 1.376(10) .
C94 C95 1.363(10) .
C94 Cl4A 1.840(13) .
C95 C96 1.403(7) .
Cl3A C88A 1.771(18) .
Cl5A C97A 1.738(8) .
Cl6A C97A 1.723(8) .
Cl7A C97A 1.724(8) .
C63A C64A 1.516(8) .
C64A C65A 1.513(8) .
C65A C66A 1.519(8) .
C66A C67A 1.519(9) .
C86A C87A 1.42(3) .
C87A C88A 1.35(2) .
C88A C89A 1.40(4) .
