#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005269.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_7005269
loop_
_publ_author_name
'Mokuolu, Q. Folshade'
'Foguet-Albiol, Dolos'
'Jones, Leigh F.'
'Wolowska, Joanna'
'Kowalczyk, Radoslaw M.'
'Kilner, Colin A.'
'Christou, George'
'McGowan, Patrick C.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Four copper(II) pyrazolido complexes derived from reactions of
 3{5}-substituted pyrazoles with CuF(2) or Cu(OH)(2).
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1399
_journal_paper_doi               10.1039/b618780c
_journal_year                    2007
_chemical_formula_moiety
'C81 H58 Cu4 F12 N18, 0.75[C H2 Cl2], 0.25[C9 H7 F N2]'
_chemical_formula_sum            'C84 H61.25 Cl1.5 Cu4 F12.25 N18.5'
_chemical_formula_weight         1869.85
_chemical_name_common
;
Pentakis(3(5)-(4-fluorophenyl)pyrazolido)tetrakis(5-(4-
fluorophenyl)pyrazole) trifluorotetracopper(ii) dichloromethane
(1/0.75) 3(5)-(4-fluorophenyl)pyrazole (1/0.25) solvate
;
_chemical_name_systematic
;
Pentakis[3{5}-(4-fluorophenyl)pyrazolido]tetrakis[5-(4-fluorophenyl)pyrazole]
trifluorotetracopper(II) dichloromethane (1/0.75) 3{5}-(4-fluorophenyl)pyrazole
(1/0.25) solvate
;
_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                90.5532(2)
_cell_angle_beta                 103.5682(3)
_cell_angle_gamma                106.7792(4)
_cell_formula_units_Z            4
_cell_length_a                   17.0552(1)
_cell_length_b                   20.9288(1)
_cell_length_c                   25.8492(2)
_cell_measurement_reflns_used    171105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.34
_cell_volume                     8557.63(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            171105
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             3786
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2660
_refine_ls_number_reflns         39023
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1110P)²+5.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                27281
_reflns_number_total             39023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618780c.txt
_cod_data_source_block           c:\datasets\leeds\smcuf2~3\smcupyf2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8557.65(9)
_cod_original_formula_sum        'C84 H61.25 Cl1.50 Cu4 F12.25 N18.50'
_cod_database_code               7005269
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
Cu1A Cu 0.15002(3) 0.24401(2) 0.779403(18) 0.03908(10) Uani 1 1 d . C .
Cu2A Cu 0.26441(3) 0.23295(2) 0.670746(19) 0.04259(11) Uani 1 1 d . . .
Cu3A Cu 0.11857(3) 0.30615(2) 0.624626(18) 0.03731(10) Uani 1 1 d . C .
Cu4A Cu 0.00855(3) 0.17777(2) 0.668529(18) 0.03933(10) Uani 1 1 d . C .
F1A F 0.14599(13) 0.23869(10) 0.69169(8) 0.0403(4) Uani 1 1 d . C .
F2A F 0.23912(12) 0.32946(10) 0.78257(8) 0.0407(5) Uani 1 1 d . . .
F3A F 0.23014(15) 0.14160(11) 0.69092(9) 0.0512(6) Uani 1 1 d . . .
N1A N 0.20079(19) 0.21286(15) 0.59406(13) 0.0417(7) Uani 1 1 d . D .
N2A N 0.13462(19) 0.23816(15) 0.57820(13) 0.0434(7) Uani 1 1 d . . .
C1A C 0.0986(3) 0.21827(19) 0.52632(16) 0.0481(9) Uani 1 1 d . . .
H1A H 0.0506 0.2288 0.5058 0.058 Uiso 1 1 calc R . .
C2A C 0.1412(3) 0.18042(19) 0.50712(16) 0.0468(9) Uani 1 1 d . . .
H2A H 0.1294 0.1606 0.4719 0.056 Uiso 1 1 calc R D .
C3A C 0.2059(2) 0.17774(18) 0.55124(15) 0.0416(8) Uani 1 1 d . D .
C4A C 0.2720(2) 0.14547(18) 0.55362(16) 0.0426(8) Uani 1 1 d . . .
C5A C 0.3509(3) 0.1694(2) 0.58823(18) 0.0515(10) Uani 1 1 d . . .
H5A H 0.3636 0.2088 0.6111 0.062 Uiso 1 1 calc R . .
C6A C 0.4124(3) 0.1372(2) 0.5905(2) 0.0600(11) Uani 1 1 d . . .
H6A H 0.4662 0.1535 0.6150 0.072 Uiso 1 1 calc R D .
C7A C 0.3928(3) 0.0812(2) 0.5561(2) 0.0587(11) Uani 1 1 d . . .
C8A C 0.3159(3) 0.0558(2) 0.5207(2) 0.0583(11) Uani 1 1 d . . .
H8A H 0.3041 0.0168 0.4975 0.070 Uiso 1 1 calc R D .
C9A C 0.2563(3) 0.0883(2) 0.51959(17) 0.0496(9) Uani 1 1 d . . .
H9A H 0.2027 0.0714 0.4950 0.060 Uiso 1 1 calc R . .
F10A F 0.45265(19) 0.04915(16) 0.55832(15) 0.0870(10) Uani 1 1 d . . .
N3A N 0.24034(18) 0.35692(15) 0.63683(12) 0.0391(7) Uani 1 1 d . . .
N4A N 0.30057(19) 0.32880(16) 0.65988(13) 0.0434(7) Uani 1 1 d . . .
C11A C 0.3754(2) 0.3763(2) 0.66996(17) 0.0485(9) Uani 1 1 d . . .
H11E H 0.4284 0.3694 0.6855 0.058 Uiso 1 1 calc R D .
C12A C 0.3642(2) 0.4369(2) 0.65428(17) 0.0494(9) Uani 1 1 d . D .
H12A H 0.4063 0.4789 0.6570 0.059 Uiso 1 1 calc R . .
C13A C 0.2769(2) 0.42218(18) 0.63353(15) 0.0404(8) Uani 1 1 d . D .
C14A C 0.2264(2) 0.46516(19) 0.60940(15) 0.0405(8) Uani 1 1 d . . .
C15A C 0.2395(2) 0.52879(18) 0.63322(16) 0.0454(9) Uani 1 1 d . . .
H15E H 0.2832 0.5452 0.6648 0.054 Uiso 1 1 calc R . .
C16A C 0.1892(2) 0.56844(19) 0.61105(17) 0.0474(9) Uani 1 1 d . . .
H16A H 0.1979 0.6118 0.6270 0.057 Uiso 1 1 calc R D .
C17A C 0.1265(2) 0.54278(19) 0.56519(17) 0.0460(9) Uani 1 1 d . . .
C18A C 0.1110(2) 0.4803(2) 0.53996(16) 0.0478(9) Uani 1 1 d . . .
H18A H 0.0674 0.4644 0.5082 0.057 Uiso 1 1 calc R D .
C19A C 0.1617(2) 0.44170(19) 0.56286(15) 0.0428(8) Uani 1 1 d . . .
H19A H 0.1524 0.3984 0.5466 0.051 Uiso 1 1 calc R . .
F20A F 0.07722(15) 0.58190(12) 0.54270(10) 0.0570(6) Uani 1 1 d . . .
N5A N -0.05175(19) 0.21584(15) 0.60689(12) 0.0399(7) Uani 1 1 d . . .
N6A N -0.00554(19) 0.27323(15) 0.59148(12) 0.0404(7) Uani 1 1 d . C .
C21A C -0.0566(2) 0.29483(19) 0.55301(15) 0.0436(8) Uani 1 1 d . . .
H21A H -0.0395 0.3339 0.5350 0.052 Uiso 1 1 calc R D .
C22A C -0.1381(2) 0.25187(18) 0.54324(15) 0.0429(8) Uani 1 1 d . D .
H22A H -0.1869 0.2555 0.5182 0.051 Uiso 1 1 calc R . .
C23A C -0.1330(2) 0.20208(18) 0.57830(15) 0.0404(8) Uani 1 1 d . D .
C24A C -0.2014(2) 0.14487(19) 0.58711(17) 0.0461(9) Uani 1 1 d . . .
C25A C -0.1927(3) 0.1102(2) 0.6325(2) 0.0629(12) Uani 1 1 d . . .
H25A H -0.1416 0.1245 0.6597 0.076 Uiso 1 1 calc R . .
C26A C -0.2568(3) 0.0555(3) 0.6388(2) 0.0779(15) Uani 1 1 d . . .
H26A H -0.2490 0.0300 0.6688 0.093 Uiso 1 1 calc R D .
C27A C -0.3330(3) 0.0385(2) 0.6003(2) 0.0654(13) Uani 1 1 d . . .
C28A C -0.3457(3) 0.0725(2) 0.5563(2) 0.0556(11) Uani 1 1 d . . .
H28A H -0.3987 0.0604 0.5307 0.067 Uiso 1 1 calc R D .
C29A C -0.2788(2) 0.1257(2) 0.54982(18) 0.0481(9) Uani 1 1 d . . .
H29A H -0.2862 0.1496 0.5189 0.058 Uiso 1 1 calc R . .
F30A F -0.39663(18) -0.01518(14) 0.60796(16) 0.0878(10) Uani 1 1 d . . .
N7A N 0.05103(19) 0.27845(15) 0.76246(12) 0.0395(7) Uani 1 1 d . . .
N8A N -0.00629(19) 0.24830(15) 0.71554(13) 0.0426(7) Uani 1 1 d . C .
C31A C -0.0721(3) 0.2726(2) 0.70915(17) 0.0501(9) Uani 1 1 d . . .
H31A H -0.1204 0.2602 0.6797 0.060 Uiso 1 1 calc R D .
C32A C -0.0601(3) 0.3182(2) 0.75133(17) 0.0546(10) Uani 1 1 d . A .
H32A H -0.0971 0.3427 0.7564 0.066 Uiso 1 1 calc R . .
C33A C 0.0181(2) 0.32078(19) 0.78508(15) 0.0465(9) Uani 1 1 d D A .
C34A C 0.0701(11) 0.3564(11) 0.8374(6) 0.040(4) Uani 0.50 1 d PGD A 1
C35A C 0.0165(9) 0.3807(11) 0.8596(7) 0.053(4) Uani 0.50 1 d PG A 1
H35A H -0.0420 0.3693 0.8424 0.064 Uiso 0.50 1 calc PR A 1
C36A C 0.0485(9) 0.4217(9) 0.9070(6) 0.108(9) Uani 0.50 1 d PG A 1
H36A H 0.0119 0.4383 0.9222 0.130 Uiso 0.50 1 calc PR A 1
C37A C 0.1341(9) 0.4384(7) 0.9322(4) 0.069(8) Uani 0.50 1 d PGD A 1
C38A C 0.1877(8) 0.4141(9) 0.9100(6) 0.053(5) Uani 0.50 1 d PG A 1
H38A H 0.2461 0.4255 0.9273 0.064 Uiso 0.50 1 calc PR A 1
C39A C 0.1557(10) 0.3731(10) 0.8626(6) 0.051(5) Uani 0.50 1 d PG A 1
H39A H 0.1923 0.3565 0.8475 0.061 Uiso 0.50 1 calc PR A 1
F40A F 0.174(2) 0.4736(16) 0.9797(8) 0.130(12) Uani 0.50 1 d PD A 1
C34C C 0.0514(12) 0.3625(11) 0.8367(5) 0.030(3) Uani 0.50 1 d PGD A 2
C35C C 0.0053(9) 0.3908(11) 0.8628(6) 0.053(4) Uani 0.50 1 d PG A 2
H35C H -0.0531 0.3840 0.8475 0.064 Uiso 0.50 1 calc PR A 2
C36C C 0.0448(9) 0.4292(8) 0.9111(5) 0.057(4) Uani 0.50 1 d PG A 2
H36C H 0.0133 0.4485 0.9289 0.069 Uiso 0.50 1 calc PR A 2
C37C C 0.1304(9) 0.4392(8) 0.9334(5) 0.090(10) Uani 0.50 1 d PGD A 2
C38C C 0.1765(8) 0.4109(10) 0.9074(6) 0.077(7) Uani 0.50 1 d PG A 2
H38C H 0.2350 0.4177 0.9226 0.092 Uiso 0.50 1 calc PR A 2
C39C C 0.1370(11) 0.3725(10) 0.8590(5) 0.036(3) Uani 0.50 1 d PG A 2
H39C H 0.1685 0.3532 0.8412 0.044 Uiso 0.50 1 calc PR A 2
F40C F 0.1648(17) 0.4827(12) 0.9770(7) 0.080(4) Uani 0.50 1 d PD A 2
N9A N 0.0700(2) 0.15294(15) 0.77838(13) 0.0444(7) Uani 1 1 d . . .
N10A N 0.0284(2) 0.12278(15) 0.72878(13) 0.0449(7) Uani 1 1 d . C .
C41A C -0.0061(3) 0.0574(2) 0.73358(17) 0.0529(10) Uani 1 1 d . . .
H41A H -0.0384 0.0248 0.7048 0.063 Uiso 1 1 calc R D .
C42A C 0.0128(3) 0.0448(2) 0.78674(18) 0.0601(12) Uani 1 1 d . B .
H42A H -0.0034 0.0031 0.8015 0.072 Uiso 1 1 calc R . .
C43A C 0.0605(3) 0.1063(2) 0.81391(15) 0.0495(9) Uani 1 1 d D B .
C44A C 0.0955(13) 0.1250(9) 0.8720(3) 0.052(10) Uani 0.50 1 d PGD B 1
C45A C 0.0981(15) 0.1831(9) 0.8997(6) 0.059(5) Uani 0.50 1 d PG B 1
H45A H 0.0738 0.2147 0.8814 0.071 Uiso 0.50 1 calc PR B 1
C46A C 0.1363(15) 0.1951(10) 0.9540(6) 0.078(6) Uani 0.50 1 d PG B 1
H46A H 0.1381 0.2349 0.9730 0.093 Uiso 0.50 1 calc PR B 1
C47A C 0.1718(16) 0.1490(13) 0.9808(3) 0.095(7) Uani 0.50 1 d PGD B 1
C48A C 0.1691(18) 0.0908(12) 0.9531(6) 0.101(8) Uani 0.50 1 d PG B 1
H48A H 0.1934 0.0592 0.9713 0.121 Uiso 0.50 1 calc PR B 1
C49A C 0.1310(15) 0.0788(8) 0.8987(6) 0.125(11) Uani 0.50 1 d PG B 1
H49A H 0.1292 0.0390 0.8798 0.149 Uiso 0.50 1 calc PR B 1
F50A F 0.2060(13) 0.1630(8) 1.0335(4) 0.116(5) Uani 0.50 1 d PD B 1
C44C C 0.0965(13) 0.1232(8) 0.8709(3) 0.069(12) Uani 0.50 1 d PGD B 2
C45C C 0.0930(17) 0.1848(9) 0.8891(6) 0.077(7) Uani 0.50 1 d PG B 2
H45C H 0.0710 0.2126 0.8645 0.092 Uiso 0.50 1 calc PR B 2
C46C C 0.1215(17) 0.2056(8) 0.9432(6) 0.102(9) Uani 0.50 1 d PG B 2
H46C H 0.1190 0.2477 0.9557 0.122 Uiso 0.50 1 calc PR B 2
C47C C 0.1536(17) 0.1650(10) 0.9791(3) 0.089(7) Uani 0.50 1 d PGD B 2
C48C C 0.1572(16) 0.1034(10) 0.9609(5) 0.091(7) Uani 0.50 1 d PG B 2
H48C H 0.1791 0.0756 0.9855 0.109 Uiso 0.50 1 calc PR B 2
C49C C 0.1286(12) 0.0825(7) 0.9068(5) 0.056(4) Uani 0.50 1 d PG B 2
H49C H 0.1311 0.0405 0.8943 0.067 Uiso 0.50 1 calc PR B 2
F50C F 0.1855(18) 0.1854(9) 1.0311(4) 0.161(10) Uani 0.50 1 d PD B 2
N11A N 0.2520(2) 0.15157(17) 0.79992(14) 0.0525(8) Uani 1 1 d . C .
H11A H 0.2299 0.1327 0.7671 0.063 Uiso 1 1 calc R . .
N12A N 0.2442(2) 0.20903(15) 0.81706(13) 0.0455(7) Uani 1 1 d . . .
C51A C 0.2867(3) 0.2205(2) 0.86803(16) 0.0522(10) Uani 1 1 d . C 1
H51A H 0.2921 0.2586 0.8905 0.063 Uiso 1 1 calc R . .
C52A C 0.3215(3) 0.1711(2) 0.88402(19) 0.0642(12) Uani 1 1 d . . .
H52A H 0.3548 0.1679 0.9184 0.077 Uiso 1 1 calc R C 1
C53A C 0.2980(3) 0.1259(2) 0.83927(18) 0.0556(10) Uani 1 1 d . C .
C54A C 0.3108(3) 0.0604(2) 0.8317(2) 0.0609(11) Uani 1 1 d . . .
C55A C 0.2955(4) 0.0288(3) 0.7815(2) 0.0736(14) Uani 1 1 d . C .
H55A H 0.2781 0.0507 0.7508 0.088 Uiso 1 1 calc R . .
C56A C 0.3050(4) -0.0337(3) 0.7750(3) 0.0851(17) Uani 1 1 d . . .
H56A H 0.2969 -0.0540 0.7404 0.102 Uiso 1 1 calc R C .
C57A C 0.3262(4) -0.0658(3) 0.8192(3) 0.0862(17) Uani 1 1 d . C .
C58A C 0.3403(5) -0.0377(3) 0.8695(3) 0.104(2) Uani 1 1 d . . .
H58A H 0.3546 -0.0615 0.8996 0.124 Uiso 1 1 calc R C .
C59A C 0.3333(5) 0.0264(3) 0.8762(2) 0.094(2) Uani 1 1 d . C .
H59A H 0.3439 0.0470 0.9111 0.113 Uiso 1 1 calc R . .
F60A F 0.3342(3) -0.12769(18) 0.81345(19) 0.1232(15) Uani 1 1 d . . .
N13A N 0.3760(18) 0.299(2) 0.7713(14) 0.044(6) Uani 0.50 1 d PD D 1
H13A H 0.3378 0.3179 0.7761 0.053 Uiso 0.50 1 calc PR D 1
N14A N 0.3700(13) 0.2535(14) 0.7324(9) 0.045(6) Uani 0.50 1 d PD D 1
C61A C 0.4400(13) 0.2364(12) 0.7349(9) 0.077(9) Uani 0.50 1 d PD D 1
H61A H 0.4516 0.2109 0.7087 0.092 Uiso 0.50 1 calc PR D 1
C62A C 0.4924(10) 0.2641(11) 0.7845(8) 0.060(6) Uani 0.50 1 d PD D 1
H62A H 0.5421 0.2542 0.8028 0.072 Uiso 0.50 1 calc PR D 1
C63A C 0.4563(18) 0.3093(14) 0.8013(8) 0.038(5) Uani 0.50 1 d PD D 1
C64A C 0.4848(10) 0.3535(9) 0.8509(5) 0.031(2) Uani 0.50 1 d PGD D 1
C65A C 0.5665(10) 0.3595(9) 0.8803(7) 0.049(4) Uani 0.50 1 d PG D 1
H65A H 0.5986 0.3348 0.8684 0.058 Uiso 0.50 1 calc PR D 1
C66A C 0.6010(9) 0.4015(8) 0.9271(6) 0.048(4) Uani 0.50 1 d PG D 1
H66A H 0.6568 0.4056 0.9472 0.057 Uiso 0.50 1 calc PR D 1
C67A C 0.5539(11) 0.4376(7) 0.9445(5) 0.040(3) Uani 0.50 1 d PGD D 1
C68A C 0.4723(11) 0.4316(8) 0.9152(6) 0.043(4) Uani 0.50 1 d PG D 1
H68A H 0.4401 0.4563 0.9271 0.052 Uiso 0.50 1 calc PR D 1
C69A C 0.4377(9) 0.3896(9) 0.8684(5) 0.038(3) Uani 0.50 1 d PG D 1
H69A H 0.3819 0.3855 0.8483 0.046 Uiso 0.50 1 calc PR D 1
F70A F 0.5800(19) 0.4746(14) 0.9910(8) 0.071(4) Uani 0.50 1 d PD D 1
N13C N 0.3823(14) 0.2963(19) 0.7784(13) 0.033(4) Uani 0.50 1 d PD D 2
H13C H 0.3464 0.3176 0.7828 0.039 Uiso 0.50 1 calc PR D 2
N14C N 0.3601(14) 0.2504(14) 0.7363(10) 0.045(5) Uani 0.50 1 d PD D 2
C61C C 0.4311(11) 0.2332(7) 0.7456(8) 0.041(4) Uani 0.50 1 d PD D 2
H61C H 0.4382 0.1978 0.7257 0.049 Uiso 0.50 1 calc PR D 2
C62C C 0.4941(11) 0.2728(12) 0.7878(7) 0.076(8) Uani 0.50 1 d PD D 2
H62C H 0.5518 0.2737 0.7968 0.092 Uiso 0.50 1 calc PR D 2
C63C C 0.4588(15) 0.3105(14) 0.8142(8) 0.035(4) Uani 0.50 1 d PD D 2
C64C C 0.4916(10) 0.3562(9) 0.8632(5) 0.039(3) Uani 0.50 1 d PGD D 2
C65C C 0.5757(10) 0.3732(9) 0.8917(6) 0.040(3) Uani 0.50 1 d PG D 2
H65C H 0.6142 0.3553 0.8796 0.048 Uiso 0.50 1 calc PR D 2
C66C C 0.6035(9) 0.4163(9) 0.9379(6) 0.050(3) Uani 0.50 1 d PG D 2
H66C H 0.6610 0.4279 0.9574 0.059 Uiso 0.50 1 calc PR D 2
C67C C 0.5473(11) 0.4424(8) 0.9556(5) 0.049(4) Uani 0.50 1 d PGD D 2
C68C C 0.4632(11) 0.4254(9) 0.9270(6) 0.041(3) Uani 0.50 1 d PG D 2
H68C H 0.4247 0.4433 0.9391 0.050 Uiso 0.50 1 calc PR D 2
C69C C 0.4353(9) 0.3823(9) 0.8808(5) 0.038(3) Uani 0.50 1 d PG D 2
H69C H 0.3779 0.3707 0.8613 0.045 Uiso 0.50 1 calc PR D 2
F70C F 0.5807(17) 0.4866(12) 0.9983(8) 0.064(3) Uani 0.50 1 d PD D 2
N15A N 0.16236(18) 0.40520(14) 0.71776(12) 0.0376(6) Uani 1 1 d . D .
H15A H 0.2051 0.3906 0.7328 0.045 Uiso 1 1 calc R . .
N16A N 0.10354(18) 0.37549(15) 0.67283(12) 0.0395(7) Uani 1 1 d . . .
C71A C 0.0516(2) 0.4132(2) 0.66274(17) 0.0463(9) Uani 1 1 d . D .
H71A H 0.0039 0.4046 0.6331 0.056 Uiso 1 1 calc R . .
C72A C 0.0765(2) 0.4667(2) 0.70127(17) 0.0465(9) Uani 1 1 d . . .
H72A H 0.0501 0.5007 0.7029 0.056 Uiso 1 1 calc R D .
C73A C 0.1481(2) 0.45989(18) 0.73687(15) 0.0416(8) Uani 1 1 d D D .
C74A C 0.2072(13) 0.4993(9) 0.7862(6) 0.034(4) Uani 0.50 1 d PGD D 1
C75A C 0.1748(10) 0.5431(11) 0.8092(8) 0.049(5) Uani 0.50 1 d PG D 1
H75A H 0.1199 0.5459 0.7931 0.059 Uiso 0.50 1 calc PR D 1
C76A C 0.2228(11) 0.5828(11) 0.8557(8) 0.067(6) Uani 0.50 1 d PG D 1
H76A H 0.2007 0.6127 0.8714 0.081 Uiso 0.50 1 calc PR D 1
C77A C 0.3031(10) 0.5787(8) 0.8792(5) 0.100(10) Uani 0.50 1 d PGD D 1
C78A C 0.3355(9) 0.5350(7) 0.8562(7) 0.056(5) Uani 0.50 1 d PG D 1
H78A H 0.3904 0.5322 0.8723 0.068 Uiso 0.50 1 calc PR D 1
C79A C 0.2875(13) 0.4953(8) 0.8097(7) 0.049(5) Uani 0.50 1 d PG D 1
H79A H 0.3096 0.4654 0.7940 0.059 Uiso 0.50 1 calc PR D 1
F80A F 0.3518(18) 0.6170(16) 0.9229(9) 0.109(8) Uani 0.50 1 d PD D 1
C74C C 0.1959(15) 0.5022(10) 0.7851(6) 0.051(6) Uani 0.50 1 d PGD D 2
C75C C 0.1635(10) 0.5406(11) 0.8136(9) 0.055(5) Uani 0.50 1 d PG D 2
H75C H 0.1072 0.5422 0.8005 0.066 Uiso 0.50 1 calc PR D 2
C76C C 0.2133(10) 0.5767(10) 0.8613(8) 0.064(6) Uani 0.50 1 d PG D 2
H76C H 0.1911 0.6030 0.8808 0.077 Uiso 0.50 1 calc PR D 2
C77C C 0.2956(10) 0.5744(8) 0.8805(5) 0.060(6) Uani 0.50 1 d PGD D 2
C78C C 0.3281(9) 0.5360(9) 0.8520(7) 0.090(9) Uani 0.50 1 d PG D 2
H78C H 0.3844 0.5344 0.8651 0.108 Uiso 0.50 1 calc PR D 2
C79C C 0.2783(15) 0.4999(11) 0.8043(7) 0.053(5) Uani 0.50 1 d PG D 2
H79C H 0.3005 0.4737 0.7849 0.064 Uiso 0.50 1 calc PR D 2
F80C F 0.3404(18) 0.6087(16) 0.9269(9) 0.109(8) Uani 0.50 1 d PD D 2
N17A N 0.0801(2) 0.07852(15) 0.62768(13) 0.0434(7) Uani 1 1 d . D .
H17A H 0.1282 0.0958 0.6517 0.052 Uiso 1 1 calc R . .
N18A N 0.0143(2) 0.10413(15) 0.61945(13) 0.0431(7) Uani 1 1 d . . .
C81A C -0.0451(3) 0.06373(19) 0.58106(15) 0.0464(9) Uani 1 1 d . D .
H81A H -0.0991 0.0693 0.5668 0.056 Uiso 1 1 calc R . .
C82A C -0.0189(3) 0.0125(2) 0.56436(16) 0.0476(9) Uani 1 1 d . . .
H82A H -0.0506 -0.0230 0.5377 0.057 Uiso 1 1 calc R D .
C83A C 0.0632(2) 0.02324(17) 0.59453(14) 0.0405(8) Uani 1 1 d . D .
C84A C 0.1234(3) -0.01403(18) 0.59284(15) 0.0425(8) Uani 1 1 d . . .
C85A C 0.2055(3) 0.00561(19) 0.62448(16) 0.0466(9) Uani 1 1 d . D .
H85A H 0.2236 0.0440 0.6492 0.056 Uiso 1 1 calc R . .
C86A C 0.2612(3) -0.0293(2) 0.62088(17) 0.0515(10) Uani 1 1 d . . .
H86A H 0.3173 -0.0155 0.6427 0.062 Uiso 1 1 calc R D .
C87A C 0.2336(3) -0.0853(2) 0.58454(18) 0.0529(10) Uani 1 1 d . D .
C88A C 0.1535(3) -0.10695(19) 0.55297(16) 0.0513(10) Uani 1 1 d . . .
H88A H 0.1362 -0.1454 0.5284 0.062 Uiso 1 1 calc R D .
C89A C 0.0977(3) -0.07161(18) 0.55747(16) 0.0474(9) Uani 1 1 d . D .
H89A H 0.0411 -0.0867 0.5363 0.057 Uiso 1 1 calc R . .
F90A F 0.28896(18) -0.11931(13) 0.58006(11) 0.0645(7) Uani 1 1 d . . .
Cu1B Cu 0.21134(3) 0.33073(2) 0.207584(18) 0.04158(10) Uani 1 1 d . . .
Cu2B Cu 0.25577(3) 0.24961(2) 0.338259(19) 0.04464(11) Uani 1 1 d . F .
Cu3B Cu 0.11603(3) 0.32688(2) 0.346093(19) 0.04007(10) Uani 1 1 d . F .
Cu4B Cu 0.25079(3) 0.44417(2) 0.305088(18) 0.03996(10) Uani 1 1 d . F .
F1B F 0.21378(12) 0.33282(10) 0.29564(8) 0.0413(5) Uani 1 1 d . F .
F2B F 0.12711(13) 0.24279(11) 0.20524(9) 0.0478(5) Uani 1 1 d . . .
F3B F 0.36514(13) 0.29989(13) 0.32834(9) 0.0537(6) Uani 1 1 d . . .
N1B N 0.26678(19) 0.29854(16) 0.40752(13) 0.0428(7) Uani 1 1 d . . .
N2B N 0.21312(19) 0.33558(16) 0.40776(13) 0.0429(7) Uani 1 1 d . F .
C1B C 0.2319(2) 0.3665(2) 0.45638(16) 0.0469(9) Uani 1 1 d . . .
H1B H 0.2040 0.3958 0.4669 0.056 Uiso 1 1 calc R F .
C2B C 0.2985(3) 0.3494(2) 0.48945(17) 0.0498(9) Uani 1 1 d . F .
H2B H 0.3243 0.3638 0.5260 0.060 Uiso 1 1 calc R . .
C3B C 0.3188(2) 0.30621(19) 0.45674(15) 0.0431(8) Uani 1 1 d . F .
C4B C 0.3848(2) 0.2731(2) 0.47020(16) 0.0436(8) Uani 1 1 d . . .
C5B C 0.3767(3) 0.2124(2) 0.44399(17) 0.0504(10) Uani 1 1 d . . .
H5B H 0.3262 0.1908 0.4178 0.060 Uiso 1 1 calc R . .
C6B C 0.4415(3) 0.1826(2) 0.4555(2) 0.0596(11) Uani 1 1 d . . .
H6B H 0.4366 0.1417 0.4369 0.072 Uiso 1 1 calc R F .
C7B C 0.5129(3) 0.2146(3) 0.4947(2) 0.0657(13) Uani 1 1 d . . .
C8B C 0.5226(3) 0.2734(3) 0.5230(2) 0.0678(14) Uani 1 1 d . . .
H8B H 0.5721 0.2936 0.5505 0.081 Uiso 1 1 calc R F .
C9B C 0.4576(3) 0.3021(2) 0.51000(18) 0.0540(10) Uani 1 1 d . . .
H9B H 0.4631 0.3430 0.5289 0.065 Uiso 1 1 calc R . .
F10B F 0.5772(2) 0.18657(18) 0.50588(16) 0.1004(12) Uani 1 1 d . . .
N3B N 0.08517(19) 0.22804(15) 0.34581(13) 0.0422(7) Uani 1 1 d . . .
N4B N 0.1412(2) 0.19614(16) 0.33764(14) 0.0469(8) Uani 1 1 d . F .
C11B C 0.0999(3) 0.1298(2) 0.32967(18) 0.0535(10) Uani 1 1 d . . .
H11F H 0.1244 0.0959 0.3236 0.064 Uiso 1 1 calc R F .
C12B C 0.0171(3) 0.1184(2) 0.33170(19) 0.0547(10) Uani 1 1 d . F .
H12B H -0.0258 0.0766 0.3269 0.066 Uiso 1 1 calc R . .
C13B C 0.0098(3) 0.1816(2) 0.34238(16) 0.0464(9) Uani 1 1 d . F .
C14B C -0.0625(2) 0.20155(19) 0.34950(17) 0.0454(9) Uani 1 1 d . . .
C15B C -0.0543(3) 0.2491(2) 0.39065(17) 0.0505(10) Uani 1 1 d . . .
H15F H -0.0005 0.2685 0.4146 0.061 Uiso 1 1 calc R . .
C16B C -0.1227(3) 0.2683(2) 0.3971(2) 0.0569(11) Uani 1 1 d . . .
H16B H -0.1169 0.3004 0.4250 0.068 Uiso 1 1 calc R F .
C17B C -0.1989(3) 0.2395(2) 0.3617(2) 0.0626(12) Uani 1 1 d . . .
C18B C -0.2111(3) 0.1929(2) 0.3212(2) 0.0621(12) Uani 1 1 d . . .
H18B H -0.2654 0.1738 0.2978 0.075 Uiso 1 1 calc R F .
C19B C -0.1424(3) 0.1741(2) 0.31494(19) 0.0541(10) Uani 1 1 d . . .
H19B H -0.1495 0.1420 0.2867 0.065 Uiso 1 1 calc R . .
F20B F -0.26713(18) 0.25803(14) 0.36834(15) 0.0809(9) Uani 1 1 d . . .
N5B N 0.18265(19) 0.47172(15) 0.34889(12) 0.0410(7) Uani 1 1 d . . .
N6B N 0.1225(2) 0.42134(15) 0.36256(13) 0.0422(7) Uani 1 1 d . F .
C21B C 0.0811(2) 0.4485(2) 0.39030(16) 0.0475(9) Uani 1 1 d . . .
H21B H 0.0360 0.4241 0.4047 0.057 Uiso 1 1 calc R F .
C22B C 0.1139(3) 0.5172(2) 0.39474(16) 0.0474(9) Uani 1 1 d . F .
H22B H 0.0968 0.5488 0.4125 0.057 Uiso 1 1 calc R . .
C23B C 0.1776(2) 0.53038(19) 0.36764(15) 0.0426(8) Uani 1 1 d . F .
C24B C 0.2309(2) 0.5964(2) 0.35747(16) 0.0472(9) Uani 1 1 d . . .
C25B C 0.2353(3) 0.6545(2) 0.38641(19) 0.0546(11) Uani 1 1 d . . .
H25B H 0.2034 0.6511 0.4124 0.066 Uiso 1 1 calc R . .
C26B C 0.2844(3) 0.7165(2) 0.3784(2) 0.0634(13) Uani 1 1 d . . .
H26B H 0.2860 0.7556 0.3980 0.076 Uiso 1 1 calc R F .
C27B C 0.3302(3) 0.7203(2) 0.3418(2) 0.0651(13) Uani 1 1 d . . .
C28B C 0.3287(3) 0.6655(2) 0.3111(2) 0.0673(13) Uani 1 1 d . . .
H28B H 0.3615 0.6701 0.2855 0.081 Uiso 1 1 calc R F .
C29B C 0.2774(3) 0.6034(2) 0.31905(19) 0.0601(11) Uiso 1 1 d . . .
H29B H 0.2740 0.5649 0.2978 0.072 Uiso 1 1 calc R . .
F30B F 0.3811(2) 0.78141(14) 0.33348(15) 0.0875(10) Uani 1 1 d . . .
N7B N 0.13346(19) 0.38668(16) 0.19943(12) 0.0427(7) Uani 1 1 d . F .
N8B N 0.15199(19) 0.43259(16) 0.24136(13) 0.0418(7) Uani 1 1 d . . .
C31B C 0.0992(3) 0.4703(2) 0.22997(17) 0.0501(9) Uani 1 1 d . . .
H31B H 0.0986 0.5058 0.2528 0.060 Uiso 1 1 calc R . .
C32B C 0.0461(3) 0.4492(2) 0.17983(18) 0.0557(11) Uani 1 1 d . . .
H32B H 0.0028 0.4670 0.1617 0.067 Uiso 1 1 calc R F .
C33B C 0.0694(2) 0.3960(2) 0.16126(16) 0.0467(9) Uani 1 1 d . F .
C34B C 0.0342(3) 0.3568(3) 0.10893(18) 0.0608(12) Uani 1 1 d . . .
C35B C 0.0479(3) 0.2961(3) 0.09884(19) 0.0649(12) Uani 1 1 d . . .
H35B H 0.0804 0.2780 0.1265 0.078 Uiso 1 1 calc R . .
C36B C 0.0142(4) 0.2615(3) 0.0484(2) 0.0838(17) Uani 1 1 d . . .
H36B H 0.0241 0.2203 0.0412 0.101 Uiso 1 1 calc R F .
C37B C -0.0330(5) 0.2878(4) 0.0098(2) 0.108(2) Uani 1 1 d . . .
C38B C -0.0486(6) 0.3471(4) 0.0177(3) 0.121(3) Uani 1 1 d . . .
H38B H -0.0816 0.3644 -0.0103 0.145 Uiso 1 1 calc R F .
C39B C -0.0148(4) 0.3814(3) 0.0679(2) 0.092(2) Uani 1 1 d . . .
H39B H -0.0253 0.4226 0.0744 0.110 Uiso 1 1 calc R . .
F40B F -0.0670(4) 0.2529(3) -0.03940(16) 0.164(2) Uani 1 1 d . . .
N9B N 0.30546(19) 0.41482(16) 0.21152(13) 0.0423(7) Uani 1 1 d . E .
N10B N 0.32938(19) 0.45330(16) 0.25843(13) 0.0439(7) Uani 1 1 d . . .
C41B C 0.4034(3) 0.4992(2) 0.25996(18) 0.0524(10) Uani 1 1 d . . .
H41B H 0.4341 0.5325 0.2885 0.063 Uiso 1 1 calc R . .
C42B C 0.4287(3) 0.4912(2) 0.21397(18) 0.0552(11) Uani 1 1 d . . .
H42B H 0.4787 0.5167 0.2049 0.066 Uiso 1 1 calc R F .
C43B C 0.3645(3) 0.4373(2) 0.18365(15) 0.0480(9) Uani 1 1 d D E .
C44B C 0.3538(12) 0.3995(7) 0.1324(3) 0.040(3) Uani 0.50 1 d PGD E 1
C45B C 0.2752(10) 0.3876(9) 0.0968(6) 0.064(6) Uani 0.50 1 d PG E 1
H45B H 0.2293 0.3946 0.1086 0.077 Uiso 0.50 1 calc PR E 1
C46B C 0.2636(11) 0.3657(8) 0.0438(5) 0.066(6) Uani 0.50 1 d PG E 1
H46B H 0.2098 0.3576 0.0195 0.080 Uiso 0.50 1 calc PR E 1
C47B C 0.3306(15) 0.3555(9) 0.0265(3) 0.073(6) Uani 0.50 1 d PGD E 1
C48B C 0.4092(12) 0.3673(11) 0.0621(6) 0.065(6) Uani 0.50 1 d PG E 1
H48B H 0.4550 0.3603 0.0503 0.078 Uiso 0.50 1 calc PR E 1
C49B C 0.4208(10) 0.3893(9) 0.1151(5) 0.067(6) Uani 0.50 1 d PG E 1
H49B H 0.4746 0.3974 0.1394 0.081 Uiso 0.50 1 calc PR E 1
F50B F 0.320(2) 0.3271(12) -0.0227(6) 0.078(4) Uani 0.50 1 d PD E 1
C44D C 0.3550(11) 0.4157(6) 0.1280(3) 0.038(3) Uani 0.50 1 d PGD E 2
C45D C 0.2783(9) 0.3957(9) 0.0898(6) 0.045(3) Uani 0.50 1 d PG E 2
H45D H 0.2299 0.4043 0.0968 0.053 Uiso 0.50 1 calc PR E 2
C46D C 0.2724(10) 0.3632(9) 0.0412(5) 0.071(7) Uani 0.50 1 d PG E 2
H46D H 0.2200 0.3496 0.0151 0.085 Uiso 0.50 1 calc PR E 2
C47D C 0.3433(13) 0.3507(9) 0.0309(4) 0.068(6) Uani 0.50 1 d PGD E 2
C48D C 0.4200(10) 0.3707(12) 0.0691(7) 0.096(10) Uani 0.50 1 d PG E 2
H48D H 0.4684 0.3622 0.0620 0.116 Uiso 0.50 1 calc PR E 2
C49D C 0.4259(9) 0.4032(10) 0.1176(5) 0.056(4) Uani 0.50 1 d PG E 2
H49D H 0.4783 0.4169 0.1437 0.068 Uiso 0.50 1 calc PR E 2
F50D F 0.340(2) 0.3257(18) -0.0177(7) 0.123(12) Uani 0.50 1 d PD E 2
N11B N 0.3589(5) 0.2909(4) 0.2197(3) 0.0403(18) Uani 0.50 1 d PD F 1
H11B H 0.3796 0.3109 0.2522 0.048 Uiso 0.50 1 calc PR F 1
N12B N 0.2788(11) 0.2832(15) 0.1925(8) 0.043(4) Uani 0.50 1 d PD F 1
C51B C 0.2780(10) 0.2485(9) 0.1487(8) 0.056(7) Uani 0.50 1 d PD F 1
H51B H 0.2282 0.2329 0.1206 0.067 Uiso 0.50 1 calc PR F 1
C52B C 0.3525(8) 0.2362(7) 0.1459(4) 0.060(4) Uani 0.50 1 d PD F 1
H52B H 0.3640 0.2132 0.1180 0.072 Uiso 0.50 1 calc PR F 1
C53B C 0.4055(4) 0.2660(4) 0.1942(3) 0.0504(19) Uani 0.50 1 d PD F 1
C54B C 0.4963(4) 0.2780(4) 0.2161(3) 0.0498(19) Uani 0.50 1 d PD F 1
C55B C 0.5475(6) 0.2704(6) 0.1828(4) 0.083(4) Uani 0.50 1 d PD F 1
H55B H 0.5238 0.2587 0.1457 0.100 Uiso 0.50 1 calc PR F 1
C56B C 0.6317(8) 0.2801(13) 0.2041(7) 0.071(8) Uani 0.50 1 d PD F 1
H56B H 0.6638 0.2640 0.1845 0.085 Uiso 0.50 1 calc PR F 1
C57B C 0.6705(4) 0.3135(5) 0.2545(3) 0.051(2) Uani 0.50 1 d PD F 1
C58B C 0.6204(5) 0.3174(5) 0.2882(4) 0.067(3) Uani 0.50 1 d PD F 1
H58B H 0.6451 0.3310 0.3250 0.081 Uiso 0.50 1 calc PR F 1
C59B C 0.5340(5) 0.3013(5) 0.2683(3) 0.059(2) Uani 0.50 1 d PD F 1
H59B H 0.5000 0.3066 0.2914 0.071 Uiso 0.50 1 calc PR F 1
F60B F 0.7539(3) 0.3290(3) 0.2737(2) 0.0741(16) Uani 0.50 1 d PD F 1
N11D N 0.3515(6) 0.2599(4) 0.2279(4) 0.042(2) Uani 0.50 1 d PD F 2
H11D H 0.3703 0.2759 0.2616 0.051 Uiso 0.50 1 calc PR F 2
N12D N 0.2901(13) 0.2754(14) 0.1919(6) 0.033(3) Uani 0.50 1 d PD F 2
C51D C 0.2787(11) 0.2433(10) 0.1445(6) 0.048(6) Uani 0.50 1 d PD F 2
H51D H 0.2396 0.2456 0.1122 0.058 Uiso 0.50 1 calc PR F 2
C52D C 0.3352(8) 0.2060(6) 0.1517(4) 0.053(3) Uani 0.50 1 d PD F 2
H52D H 0.3422 0.1783 0.1249 0.063 Uiso 0.50 1 calc PR F 2
C53D C 0.3796(4) 0.2161(4) 0.2045(3) 0.0403(16) Uani 0.50 1 d PD F 2
C54D C 0.4397(4) 0.1839(3) 0.2348(3) 0.0440(17) Uani 0.50 1 d PD F 2
C55D C 0.4528(6) 0.1302(5) 0.2092(3) 0.062(2) Uani 0.50 1 d PD F 2
H55D H 0.4264 0.1176 0.1724 0.074 Uiso 0.50 1 calc PR F 2
C56D C 0.5045(5) 0.0950(5) 0.2376(4) 0.062(2) Uani 0.50 1 d PD F 2
H56D H 0.5148 0.0591 0.2204 0.074 Uiso 0.50 1 calc PR F 2
C57D C 0.5397(4) 0.1132(4) 0.2904(4) 0.059(2) Uani 0.50 1 d PD F 2
C58D C 0.5311(5) 0.1654(4) 0.3168(4) 0.061(2) Uani 0.50 1 d PD F 2
H58D H 0.5588 0.1774 0.3535 0.073 Uiso 0.50 1 calc PR F 2
C59D C 0.4796(5) 0.2014(4) 0.2882(3) 0.0495(19) Uani 0.50 1 d PD F 2
H59D H 0.4722 0.2384 0.3059 0.059 Uiso 0.50 1 calc PR F 2
F60D F 0.5897(4) 0.0780(3) 0.3162(3) 0.093(2) Uani 0.50 1 d PD F 2
N13B N 0.215(2) 0.1562(15) 0.2441(11) 0.040(5) Uani 0.50 1 d PD F 1
H13B H 0.1713 0.1701 0.2295 0.048 Uiso 0.50 1 calc PR F 1
N14B N 0.2705(9) 0.1838(7) 0.2903(11) 0.043(4) Uani 0.50 1 d PD F 1
C61B C 0.3228(8) 0.1462(5) 0.2994(5) 0.061(3) Uani 0.50 1 d PD F 1
H61B H 0.3687 0.1528 0.3300 0.073 Uiso 0.50 1 calc PR F 1
C62B C 0.3017(10) 0.0963(6) 0.2585(6) 0.074(4) Uani 0.50 1 d PD F 1
H62B H 0.3291 0.0632 0.2559 0.088 Uiso 0.50 1 calc PR F 1
C63B C 0.2327(12) 0.1048(9) 0.2224(6) 0.053(6) Uani 0.50 1 d PD F 1
C64B C 0.1875(13) 0.0681(10) 0.1701(6) 0.057(6) Uani 0.50 1 d PGD F 1
C65B C 0.1214(13) 0.0882(7) 0.1396(6) 0.057(5) Uani 0.50 1 d PG F 1
H65B H 0.1084 0.1259 0.1521 0.069 Uiso 0.50 1 calc PR F 1
C66B C 0.0743(10) 0.0533(7) 0.0910(5) 0.063(4) Uani 0.50 1 d PG F 1
H66B H 0.0291 0.0671 0.0702 0.075 Uiso 0.50 1 calc PR F 1
C67B C 0.0932(10) -0.0018(7) 0.0727(4) 0.067(5) Uani 0.50 1 d PGD F 1
C68B C 0.1593(13) -0.0219(9) 0.1032(6) 0.095(8) Uani 0.50 1 d PG F 1
H68B H 0.1723 -0.0596 0.0907 0.114 Uiso 0.50 1 calc PR F 1
C69B C 0.2064(12) 0.0130(12) 0.1518(7) 0.087(7) Uani 0.50 1 d PG F 1
H69B H 0.2516 -0.0008 0.1727 0.104 Uiso 0.50 1 calc PR F 1
F70B F 0.0534(12) -0.0393(10) 0.0265(6) 0.117(7) Uani 0.50 1 d PD F 1
N13D N 0.204(3) 0.1481(15) 0.2413(11) 0.045(6) Uani 0.50 1 d PD F 2
H13D H 0.1709 0.1700 0.2232 0.054 Uiso 0.50 1 calc PR F 2
N14D N 0.2524(9) 0.1668(7) 0.2912(10) 0.037(3) Uani 0.50 1 d PD F 2
C61D C 0.2940(6) 0.1219(5) 0.3045(4) 0.040(2) Uani 0.50 1 d PD F 2
H61D H 0.3331 0.1231 0.3376 0.047 Uiso 0.50 1 calc PR F 2
C62D C 0.2713(7) 0.0730(5) 0.2624(4) 0.043(2) Uani 0.50 1 d PD F 2
H62D H 0.2915 0.0354 0.2610 0.052 Uiso 0.50 1 calc PR F 2
C63D C 0.2131(11) 0.0908(9) 0.2230(5) 0.041(4) Uani 0.50 1 d PD F 2
C64D C 0.1683(14) 0.0588(11) 0.1690(6) 0.044(4) Uani 0.50 1 d PGD F 2
C65D C 0.1106(14) 0.0804(9) 0.1315(7) 0.069(5) Uani 0.50 1 d PG F 2
H65D H 0.0974 0.1199 0.1397 0.083 Uiso 0.50 1 calc PR F 2
C66D C 0.0721(13) 0.0444(10) 0.0822(6) 0.130(10) Uani 0.50 1 d PG F 2
H66D H 0.0327 0.0592 0.0565 0.156 Uiso 0.50 1 calc PR F 2
C67D C 0.0913(15) -0.0134(10) 0.0703(6) 0.156(14) Uani 0.50 1 d PGD F 2
C68D C 0.1490(18) -0.0351(11) 0.1078(8) 0.128(11) Uani 0.50 1 d PG F 2
H68D H 0.1622 -0.0746 0.0996 0.154 Uiso 0.50 1 calc PR F 2
C69D C 0.1875(15) 0.0010(12) 0.1571(7) 0.096(8) Uani 0.50 1 d PG F 2
H69D H 0.2269 -0.0138 0.1828 0.115 Uiso 0.50 1 calc PR F 2
F70D F 0.0522(17) -0.0452(13) 0.0218(7) 0.180(11) Uani 0.50 1 d PD F 2
N15B N 0.0033(2) 0.26991(16) 0.24094(14) 0.0453(7) Uani 1 1 d . F .
H15B H 0.0392 0.2486 0.2368 0.054 Uiso 1 1 calc R . .
N16B N 0.01853(19) 0.31632(16) 0.28162(13) 0.0442(7) Uani 1 1 d . . .
C71B C -0.0506(3) 0.3355(2) 0.27387(18) 0.0502(9) Uani 1 1 d . F .
H71B H -0.0586 0.3680 0.2964 0.060 Uiso 1 1 calc R . .
C72B C -0.1098(3) 0.3015(2) 0.22830(18) 0.0540(10) Uani 1 1 d . . .
H72B H -0.1645 0.3059 0.2143 0.065 Uiso 1 1 calc R F .
C73B C -0.0731(2) 0.2600(2) 0.20760(16) 0.0503(10) Uani 1 1 d D F .
C74B C -0.1071(18) 0.2056(11) 0.1651(8) 0.063(7) Uani 0.50 1 d PGD F 1
C75B C -0.0792(16) 0.1493(12) 0.1665(8) 0.119(12) Uani 0.50 1 d PG F 1
H75B H -0.0384 0.1439 0.1969 0.142 Uiso 0.50 1 calc PR F 1
C76B C -0.1111(17) 0.1009(9) 0.1236(11) 0.156(16) Uani 0.50 1 d PG F 1
H76B H -0.0920 0.0624 0.1246 0.187 Uiso 0.50 1 calc PR F 1
C77B C -0.1708(17) 0.1087(11) 0.0792(8) 0.154(14) Uani 0.50 1 d PGD F 1
C78B C -0.1987(14) 0.1650(12) 0.0778(8) 0.145(14) Uani 0.50 1 d PG F 1
H78B H -0.2395 0.1704 0.0475 0.174 Uiso 0.50 1 calc PR F 1
C79B C -0.1669(17) 0.2134(10) 0.1208(10) 0.092(10) Uani 0.50 1 d PG F 1
H79B H -0.1859 0.2519 0.1198 0.110 Uiso 0.50 1 calc PR F 1
F80B F -0.203(3) 0.0630(18) 0.0377(12) 0.203(19) Uani 0.50 1 d PD F 1
C74D C -0.1032(15) 0.2147(10) 0.1589(6) 0.054(5) Uani 0.50 1 d PGD F 2
C75D C -0.0719(13) 0.1604(9) 0.1580(5) 0.058(4) Uani 0.50 1 d PG F 2
H75D H -0.0309 0.1544 0.1880 0.069 Uiso 0.50 1 calc PR F 2
C76D C -0.1004(11) 0.1148(7) 0.1133(7) 0.074(4) Uani 0.50 1 d PG F 2
H76D H -0.0790 0.0778 0.1126 0.089 Uiso 0.50 1 calc PR F 2
C77D C -0.1603(11) 0.1236(9) 0.0694(6) 0.085(5) Uani 0.50 1 d PGD F 2
C78D C -0.1917(10) 0.1778(9) 0.0703(6) 0.081(5) Uani 0.50 1 d PG F 2
H78D H -0.2326 0.1838 0.0403 0.097 Uiso 0.50 1 calc PR F 2
C79D C -0.1631(12) 0.2234(8) 0.1150(8) 0.065(5) Uani 0.50 1 d PG F 2
H79D H -0.1846 0.2605 0.1156 0.077 Uiso 0.50 1 calc PR F 2
F80D F -0.188(2) 0.0805(15) 0.0261(9) 0.131(6) Uani 0.50 1 d PD F 2
N17B N 0.40685(18) 0.42268(17) 0.37387(12) 0.0422(7) Uani 1 1 d . F .
H17B H 0.3969 0.3845 0.3552 0.051 Uiso 1 1 calc R . .
N18B N 0.3521(2) 0.45968(18) 0.36815(13) 0.0466(8) Uani 1 1 d . . .
C81B C 0.3908(2) 0.5132(2) 0.40301(16) 0.0469(9) Uani 1 1 d . F .
H81B H 0.3674 0.5482 0.4081 0.056 Uiso 1 1 calc R . .
C82B C 0.4702(3) 0.5107(2) 0.43090(16) 0.0486(9) Uani 1 1 d . . .
H82B H 0.5106 0.5428 0.4576 0.058 Uiso 1 1 calc R F .
C83B C 0.4778(2) 0.4517(2) 0.41148(15) 0.0415(8) Uani 1 1 d . F .
C84B C 0.5483(2) 0.42249(19) 0.42786(15) 0.0423(8) Uani 1 1 d . . .
C85B C 0.5455(3) 0.3611(2) 0.40567(18) 0.0512(10) Uani 1 1 d . F .
H85B H 0.4977 0.3374 0.3783 0.061 Uiso 1 1 calc R . .
C86B C 0.6113(3) 0.3336(2) 0.4227(2) 0.0582(11) Uani 1 1 d . . .
H86B H 0.6092 0.2916 0.4074 0.070 Uiso 1 1 calc R F .
C87B C 0.6792(3) 0.3691(2) 0.46234(18) 0.0528(10) Uani 1 1 d . F .
C88B C 0.6855(2) 0.4299(2) 0.48505(16) 0.0519(10) Uani 1 1 d . . .
H88B H 0.7339 0.4533 0.5123 0.062 Uiso 1 1 calc R F .
C89B C 0.6199(2) 0.4567(2) 0.46748(16) 0.0475(9) Uani 1 1 d . F .
H89B H 0.6236 0.4993 0.4827 0.057 Uiso 1 1 calc R . .
F90B F 0.74399(15) 0.34195(14) 0.47987(11) 0.0656(7) Uani 1 1 d . . .
N1E N 0.7988(8) 0.1832(7) 0.8440(5) 0.074(4) Uiso 0.30 1 d PD G 3
H1E H 0.7763 0.1987 0.8669 0.089 Uiso 0.30 1 calc PR G 3
N2E N 0.8824(9) 0.1901(10) 0.8512(6) 0.078(6) Uiso 0.30 1 d PD G 3
C3E C 0.8884(9) 0.1665(8) 0.8051(5) 0.046(4) Uiso 0.30 1 d PD G 3
H3E H 0.9405 0.1728 0.7956 0.055 Uiso 0.30 1 calc PR G 3
C4E C 0.8116(8) 0.1320(7) 0.7725(5) 0.050(3) Uiso 0.30 1 d PD G 3
H4E H 0.7997 0.1034 0.7410 0.060 Uiso 0.30 1 calc PR G 3
C5E C 0.7558(5) 0.1492(7) 0.7967(5) 0.055(3) Uiso 0.30 1 d PD G 3
C6E C 0.6633(3) 0.1204(4) 0.7758(3) 0.053(3) Uiso 0.30 1 d PGD G 3
C7E C 0.6305(4) 0.0940(4) 0.7229(3) 0.054(3) Uiso 0.30 1 d PG G 3
H7E H 0.6675 0.0904 0.7015 0.065 Uiso 0.30 1 calc PR G 3
C8E C 0.5436(4) 0.0729(3) 0.7015(2) 0.054(3) Uiso 0.30 1 d PG G 3
H8E H 0.5212 0.0548 0.6654 0.065 Uiso 0.30 1 calc PR G 3
C9E C 0.4895(3) 0.0782(3) 0.7329(2) 0.034(2) Uiso 0.30 1 d PGD G 3
C10E C 0.5222(3) 0.1046(3) 0.7857(2) 0.063(4) Uiso 0.30 1 d PG G 3
H10E H 0.4852 0.1082 0.8072 0.076 Uiso 0.30 1 calc PR G 3
C11E C 0.6092(3) 0.1257(3) 0.8072(2) 0.068(4) Uiso 0.30 1 d PG G 3
H11C H 0.6316 0.1438 0.8433 0.081 Uiso 0.30 1 calc PR G 3
F12E F 0.4076(3) 0.0642(4) 0.7112(3) 0.075(3) Uiso 0.30 1 d PGD G 3
N13E N 0.6762(9) 0.2738(7) 0.9869(4) 0.074(6) Uiso 0.20 1 d PGD G 3
H13E H 0.6779 0.3061 1.0096 0.088 Uiso 0.20 1 calc PR G 3
N14E N 0.7263(14) 0.2732(11) 0.9543(9) 0.089(7) Uiso 0.20 1 d PD G 3
C15E C 0.7165(13) 0.2124(9) 0.9334(10) 0.065(6) Uiso 0.20 1 d PD G 3
H15G H 0.7508 0.2006 0.9132 0.078 Uiso 0.20 1 calc PR G 3
C16E C 0.6474(11) 0.1694(8) 0.9467(7) 0.046(4) Uiso 0.20 1 d PD G 3
H16E H 0.6229 0.1226 0.9380 0.055 Uiso 0.20 1 calc PR G 3
C17E C 0.6232(11) 0.2122(7) 0.9758(8) 0.063(6) Uiso 0.20 1 d PD G 3
C18E C 0.5534(6) 0.1801(5) 1.0000(4) 0.062(6) Uiso 0.20 1 d PGD G 3
C19E C 0.5095(6) 0.2209(4) 1.0147(3) 0.062(6) Uiso 0.20 1 d PG G 3
H19E H 0.5280 0.2677 1.0116 0.074 Uiso 0.20 1 calc PR G 3
C20E C 0.4387(8) 0.1931(5) 1.0341(5) 0.091(9) Uiso 0.20 1 d PG G 3
H20E H 0.4087 0.2210 1.0442 0.109 Uiso 0.20 1 calc PR G 3
C21E C 0.4117(6) 0.1245(5) 1.0386(4) 0.072(7) Uiso 0.20 1 d PGD G 3
C22E C 0.4556(8) 0.0837(4) 1.0238(6) 0.084(8) Uiso 0.20 1 d PG G 3
H22E H 0.4371 0.0369 1.0269 0.100 Uiso 0.20 1 calc PR G 3
C23E C 0.5265(9) 0.1115(5) 1.0045(7) 0.108(11) Uiso 0.20 1 d PG G 3
H23E H 0.5565 0.0836 0.9944 0.130 Uiso 0.20 1 calc PR G 3
F24E F 0.3532(7) 0.0835(5) 1.0572(5) 0.106(6) Uiso 0.20 1 d PGD G 3
C1S C 0.7651(4) 0.4455(3) 0.8471(2) 0.0836(16) Uani 1 1 d G . .
H1S1 H 0.7940 0.4767 0.8242 0.100 Uiso 1 1 calc R . .
H1S2 H 0.7078 0.4499 0.8429 0.100 Uiso 1 1 calc R . .
Cl2S Cl 0.82202(10) 0.46527(8) 0.91375(6) 0.0867(4) Uani 1 1 d . . .
Cl3S Cl 0.75792(11) 0.36112(11) 0.82752(8) 0.1111(6) Uani 1 1 d . . .
C4S C 0.6476(11) 0.3371(9) 0.2504(7) 0.036(4) Uiso 0.20 1 d PD H 3
H4S1 H 0.7004 0.3736 0.2522 0.043 Uiso 0.20 1 calc PR H 3
H4S2 H 0.6568 0.3131 0.2830 0.043 Uiso 0.20 1 calc PR H 3
Cl5S Cl 0.6310(10) 0.2817(10) 0.1956(7) 0.084(5) Uiso 0.20 1 d PD H 3
Cl6S Cl 0.5648(4) 0.3745(3) 0.2516(2) 0.0483(15) Uiso 0.20 1 d PD H 3
C7S C 0.6498(17) 0.3223(18) 0.2308(11) 0.036(9) Uiso 0.10 1 d PD I 4
H7S1 H 0.6633 0.2911 0.2577 0.043 Uiso 0.10 1 calc PR I 4
H7S2 H 0.7031 0.3571 0.2303 0.043 Uiso 0.10 1 calc PR I 4
Cl8S Cl 0.6039(11) 0.2773(8) 0.1661(7) 0.080(4) Uiso 0.10 1 d PD I 4
Cl9S Cl 0.5780(8) 0.3606(6) 0.2489(5) 0.048(3) Uiso 0.10 1 d PD I 4
C10S C 0.8667(12) 0.1515(11) 0.7970(7) 0.036(5) Uiso 0.20 1 d PD J 4
H1S3 H 0.9060 0.1794 0.7776 0.043 Uiso 0.20 1 calc PR J 4
H1S4 H 0.8849 0.1117 0.8078 0.043 Uiso 0.20 1 calc PR J 4
Cl11S Cl 0.7611(8) 0.1280(6) 0.7578(4) 0.125(3) Uiso 0.20 1 d PD J 4
Cl12S Cl 0.8612(8) 0.1993(6) 0.8544(4) 0.110(4) Uiso 0.20 1 d PD J 4
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'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 '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
F2A Cu1A N7A 98.28(10) . . ?
F2A Cu1A N9A 173.72(11) . . ?
N7A Cu1A N9A 88.00(13) . . ?
F2A Cu1A N12A 85.50(11) . . ?
N7A Cu1A N12A 163.87(14) . . ?
N9A Cu1A N12A 88.39(13) . . ?
F2A Cu1A F1A 84.26(8) . . ?
N7A Cu1A F1A 88.73(10) . . ?
N9A Cu1A F1A 96.18(11) . . ?
N12A Cu1A F1A 107.28(11) . . ?
F3A Cu2A N4A 172.72(12) . . ?
F3A Cu2A N1A 96.48(11) . . ?
N4A Cu2A N1A 90.00(13) . . ?
F3A Cu2A N14C 86.2(9) . . ?
N4A Cu2A N14C 88.8(9) . . ?
N1A Cu2A N14C 160.1(7) . . ?
F3A Cu2A N14A 89.3(9) . . ?
N4A Cu2A N14A 86.2(9) . . ?
N1A Cu2A N14A 154.6(7) . . ?
F3A Cu2A F1A 83.83(9) . . ?
N4A Cu2A F1A 92.98(10) . . ?
N1A Cu2A F1A 89.19(11) . . ?
N14C Cu2A F1A 110.7(7) . . ?
N14A Cu2A F1A 116.1(7) . . ?
N2A Cu3A N3A 89.58(13) . . ?
N2A Cu3A N6A 89.22(13) . . ?
N3A Cu3A N6A 160.91(13) . . ?
N2A Cu3A N16A 179.21(13) . . ?
N3A Cu3A N16A 89.92(12) . . ?
N6A Cu3A N16A 91.45(12) . . ?
N2A Cu3A F1A 85.07(11) . . ?
N3A Cu3A F1A 92.15(10) . . ?
N6A Cu3A F1A 106.72(10) . . ?
N16A Cu3A F1A 94.33(10) . . ?
N10A Cu4A N5A 160.48(13) . . ?
N10A Cu4A N8A 91.91(13) . . ?
N5A Cu4A N8A 87.01(13) . . ?
N10A Cu4A N18A 88.74(13) . . ?
N5A Cu4A N18A 91.01(12) . . ?
N8A Cu4A N18A 175.88(13) . . ?
N10A Cu4A F1A 90.07(11) . . ?
N5A Cu4A F1A 109.18(10) . . ?
N8A Cu4A F1A 84.25(10) . . ?
N18A Cu4A F1A 99.82(11) . . ?
Cu2A F1A Cu1A 116.13(9) . . ?
Cu2A F1A Cu4A 135.62(9) . . ?
Cu1A F1A Cu4A 93.10(8) . . ?
Cu2A F1A Cu3A 92.76(8) . . ?
Cu1A F1A Cu3A 133.68(9) . . ?
Cu4A F1A Cu3A 89.06(7) . . ?
C3A N1A N2A 107.9(3) . . ?
C3A N1A Cu2A 135.4(3) . . ?
N2A N1A Cu2A 116.7(2) . . ?
C1A N2A N1A 108.2(3) . . ?
C1A N2A Cu3A 130.1(3) . . ?
N1A N2A Cu3A 120.6(2) . . ?
N2A C1A C2A 110.3(3) . . ?
C1A C2A C3A 104.6(3) . . ?
N1A C3A C2A 109.0(3) . . ?
N1A C3A C4A 122.5(3) . . ?
C2A C3A C4A 128.4(4) . . ?
C5A C4A C9A 117.6(4) . . ?
C5A C4A C3A 122.5(4) . . ?
C9A C4A C3A 119.9(4) . . ?
C4A C5A C6A 121.5(4) . . ?
C7A C6A C5A 117.9(4) . . ?
F10A C7A C8A 118.9(4) . . ?
F10A C7A C6A 118.2(4) . . ?
C8A C7A C6A 122.9(4) . . ?
C7A C8A C9A 117.9(4) . . ?
C8A C9A C4A 122.2(4) . . ?
C13A N3A N4A 108.9(3) . . ?
C13A N3A Cu3A 129.7(2) . . ?
N4A N3A Cu3A 120.5(2) . . ?
C11A N4A N3A 108.0(3) . . ?
C11A N4A Cu2A 134.2(3) . . ?
N3A N4A Cu2A 117.8(2) . . ?
N4A C11A C12A 109.9(3) . . ?
C11A C12A C13A 104.3(3) . . ?
N3A C13A C12A 108.8(3) . . ?
N3A C13A C14A 120.8(3) . . ?
C12A C13A C14A 130.4(3) . . ?
C15A C14A C19A 119.0(3) . . ?
C15A C14A C13A 121.0(3) . . ?
C19A C14A C13A 120.0(3) . . ?
C16A C15A C14A 120.7(4) . . ?
C17A C16A C15A 117.9(4) . . ?
F20A C17A C16A 118.3(4) . . ?
F20A C17A C18A 118.0(4) . . ?
C16A C17A C18A 123.7(4) . . ?
C17A C18A C19A 117.3(4) . . ?
C18A C19A C14A 121.5(4) . . ?
N6A N5A C23A 108.5(3) . . ?
N6A N5A Cu4A 115.9(2) . . ?
C23A N5A Cu4A 135.2(3) . . ?
C21A N6A N5A 108.3(3) . . ?
C21A N6A Cu3A 132.9(3) . . ?
N5A N6A Cu3A 118.7(2) . . ?
N6A C21A C22A 109.9(3) . . ?
C21A C22A C23A 104.9(3) . . ?
N5A C23A C22A 108.4(3) . . ?
N5A C23A C24A 122.8(3) . . ?
C22A C23A C24A 128.7(3) . . ?
C29A C24A C25A 118.0(4) . . ?
C29A C24A C23A 119.5(4) . . ?
C25A C24A C23A 122.5(4) . . ?
C26A C25A C24A 121.2(4) . . ?
C25A C26A C27A 118.4(5) . . ?
C28A C27A F30A 120.0(4) . . ?
C28A C27A C26A 122.5(4) . . ?
F30A C27A C26A 117.5(5) . . ?
C27A C28A C29A 117.9(4) . . ?
C24A C29A C28A 122.0(4) . . ?
C33A N7A N8A 108.0(3) . . ?
C33A N7A Cu1A 139.2(3) . . ?
N8A N7A Cu1A 112.6(2) . . ?
C31A N8A N7A 107.8(3) . . ?
C31A N8A Cu4A 128.0(3) . . ?
N7A N8A Cu4A 124.2(2) . . ?
N8A C31A C32A 110.4(4) . . ?
C31A C32A C33A 105.5(4) . . ?
N7A C33A C32A 108.2(3) . . ?
N7A C33A C34C 130.3(7) . . ?
C32A C33A C34C 121.4(7) . . ?
N7A C33A C34A 115.9(7) . . ?
C32A C33A C34A 135.8(7) . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33A 106.1(10) . . ?
C39A C34A C33A 133.6(11) . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
F40A C37A C36A 127.3(18) . . ?
F40A C37A C38A 112.6(18) . . ?
C36A C37A C38A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C35C C34C C39C 120.0 . . ?
C35C C34C C33A 126.0(10) . . ?
C39C C34C C33A 114.0(10) . . ?
C36C C35C C34C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
F40C C37C C38C 124.1(16) . . ?
F40C C37C C36C 115.5(16) . . ?
C38C C37C C36C 120.0 . . ?
C39C C38C C37C 120.0 . . ?
C38C C39C C34C 120.0 . . ?
C43A N9A N10A 108.4(3) . . ?
C43A N9A Cu1A 134.7(3) . . ?
N10A N9A Cu1A 114.6(2) . . ?
C41A N10A N9A 107.9(3) . . ?
C41A N10A Cu4A 131.0(3) . . ?
N9A N10A Cu4A 119.8(2) . . ?
N10A C41A C42A 109.6(4) . . ?
C41A C42A C43A 105.1(4) . . ?
N9A C43A C42A 108.9(3) . . ?
N9A C43A C44C 121.8(8) . . ?
C42A C43A C44C 129.3(8) . . ?
N9A C43A C44A 120.9(8) . . ?
C42A C43A C44A 130.1(9) . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C43A 126.5(11) . . ?
C49A C44A C43A 113.4(11) . . ?
C44A C45A C46A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
F50A C47A C48A 123.1(17) . . ?
F50A C47A C46A 116.9(17) . . ?
C48A C47A C46A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C45C C44C C49C 120.0 . . ?
C45C C44C C43A 114.1(11) . . ?
C49C C44C C43A 125.9(11) . . ?
C46C C45C C44C 120.0 . . ?
C45C C46C C47C 120.0 . . ?
F50C C47C C48C 118.8(16) . . ?
F50C C47C C46C 121.2(16) . . ?
C48C C47C C46C 120.0 . . ?
C49C C48C C47C 120.0 . . ?
C48C C49C C44C 120.0 . . ?
N12A N11A C53A 111.3(3) . . ?
C51A N12A N11A 105.9(3) . . ?
C51A N12A Cu1A 128.4(3) . . ?
N11A N12A Cu1A 121.5(2) . . ?
N12A C51A C52A 111.4(4) . . ?
C51A C52A C53A 105.2(4) . . ?
N11A C53A C52A 106.1(4) . . ?
N11A C53A C54A 122.0(4) . . ?
C52A C53A C54A 131.8(4) . . ?
C55A C54A C59A 118.4(5) . . ?
C55A C54A C53A 122.1(4) . . ?
C59A C54A C53A 119.3(5) . . ?
C56A C55A C54A 121.5(5) . . ?
C57A C56A C55A 118.6(6) . . ?
F60A C57A C56A 119.3(6) . . ?
F60A C57A C58A 118.3(6) . . ?
C56A C57A C58A 122.4(5) . . ?
C57A C58A C59A 119.1(6) . . ?
C54A C59A C58A 120.0(6) . . ?
N14A N13A C63A 102.0(15) . . ?
C61A N14A N13A 114.9(16) . . ?
C61A N14A Cu2A 128.1(13) . . ?
N13A N14A Cu2A 115.9(16) . . ?
N14A C61A C62A 104.7(15) . . ?
C63A C62A C61A 104.9(15) . . ?
N13A C63A C62A 111.2(16) . . ?
N13A C63A C64A 118.2(17) . . ?
C62A C63A C64A 129(2) . . ?
C65A C64A C69A 120.0 . . ?
C65A C64A C63A 115.0(14) . . ?
C69A C64A C63A 125.0(14) . . ?
C66A C65A C64A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
F70A C67A C68A 116.4(18) . . ?
F70A C67A C66A 123.4(18) . . ?
C68A C67A C66A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C68A C69A C64A 120.0 . . ?
N14C N13C C63C 121.6(15) . . ?
C61C N14C N13C 98.0(15) . . ?
C61C N14C Cu2A 130.4(15) . . ?
N13C N14C Cu2A 129.8(17) . . ?
N14C C61C C62C 112.8(15) . . ?
C63C C62C C61C 108.7(14) . . ?
N13C C63C C62C 97.7(12) . . ?
N13C C63C C64C 128.9(16) . . ?
C62C C63C C64C 133.3(18) . . ?
C65C C64C C69C 120.0 . . ?
C65C C64C C63C 122.2(14) . . ?
C69C C64C C63C 117.8(14) . . ?
C66C C65C C64C 120.0 . . ?
C65C C66C C67C 120.0 . . ?
F70C C67C C66C 115.7(17) . . ?
F70C C67C C68C 124.1(17) . . ?
C66C C67C C68C 120.0 . . ?
C67C C68C C69C 120.0 . . ?
C68C C69C C64C 120.0 . . ?
C73A N15A N16A 112.2(3) . . ?
C71A N16A N15A 105.3(3) . . ?
C71A N16A Cu3A 129.7(3) . . ?
N15A N16A Cu3A 122.8(2) . . ?
N16A C71A C72A 111.1(3) . . ?
C71A C72A C73A 105.3(3) . . ?
N15A C73A C72A 106.0(3) . . ?
N15A C73A C74C 127.3(10) . . ?
C72A C73A C74C 126.6(10) . . ?
N15A C73A C74A 119.6(9) . . ?
C72A C73A C74A 134.3(9) . . ?
C74C C73A C74A 8.1(19) . . ?
C75A C74A C79A 120.0 . . ?
C75A C74A C73A 113.7(14) . . ?
C79A C74A C73A 126.3(14) . . ?
C74A C75A C76A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
F80A C77A C78A 118.2(19) . . ?
F80A C77A C76A 121.8(19) . . ?
C78A C77A C76A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C78A C79A C74A 120.0 . . ?
C75C C74C C79C 120.0 . . ?
C75C C74C C73A 124.4(16) . . ?
C79C C74C C73A 115.5(16) . . ?
C74C C75C C76C 120.0 . . ?
C77C C76C C75C 120.0 . . ?
F80C C77C C78C 122.1(18) . . ?
F80C C77C C76C 117.8(18) . . ?
C78C C77C C76C 120.0 . . ?
C77C C78C C79C 120.0 . . ?
C78C C79C C74C 120.0 . . ?
C83A N17A N18A 111.9(3) . . ?
C81A N18A N17A 105.2(3) . . ?
C81A N18A Cu4A 130.3(3) . . ?
N17A N18A Cu4A 123.4(2) . . ?
N18A C81A C82A 111.5(4) . . ?
C81A C82A C83A 105.9(3) . . ?
N17A C83A C82A 105.5(3) . . ?
N17A C83A C84A 124.4(3) . . ?
C82A C83A C84A 130.1(3) . . ?
C85A C84A C89A 118.3(4) . . ?
C85A C84A C83A 122.7(3) . . ?
C89A C84A C83A 119.0(4) . . ?
C86A C85A C84A 121.4(4) . . ?
C85A C86A C87A 118.5(4) . . ?
C88A C87A F90A 118.8(4) . . ?
C88A C87A C86A 122.4(4) . . ?
F90A C87A C86A 118.8(4) . . ?
C87A C88A C89A 118.4(4) . . ?
C88A C89A C84A 121.0(4) . . ?
N12B Cu1B F2B 85.6(10) . . ?
N12B Cu1B N7B 161.7(7) . . ?
F2B Cu1B N7B 98.03(11) . . ?
N12B Cu1B N9B 89.0(10) . . ?
F2B Cu1B N9B 174.16(12) . . ?
N7B Cu1B N9B 87.79(13) . . ?
F2B Cu1B N12D 85.4(8) . . ?
N7B Cu1B N12D 163.0(5) . . ?
N9B Cu1B N12D 89.2(8) . . ?
N12B Cu1B F1B 110.9(7) . . ?
F2B Cu1B F1B 82.67(9) . . ?
N7B Cu1B F1B 87.40(11) . . ?
N9B Cu1B F1B 97.16(10) . . ?
N12D Cu1B F1B 109.6(5) . . ?
F3B Cu2B N4B 172.12(12) . . ?
F3B Cu2B N14B 81.3(4) . . ?
N4B Cu2B N14B 93.1(4) . . ?
F3B Cu2B N1B 96.35(11) . . ?
N4B Cu2B N1B 90.91(14) . . ?
N14B Cu2B N1B 157.4(6) . . ?
F3B Cu2B N14D 91.9(4) . . ?
N4B Cu2B N14D 82.9(4) . . ?
N1B Cu2B N14D 153.6(6) . . ?
F3B Cu2B F1B 83.28(9) . . ?
N4B Cu2B F1B 93.89(11) . . ?
N14B Cu2B F1B 113.4(6) . . ?
N1B Cu2B F1B 88.43(11) . . ?
N14D Cu2B F1B 117.5(6) . . ?
N2B Cu3B N3B 90.18(13) . . ?
N2B Cu3B N6B 89.51(13) . . ?
N3B Cu3B N6B 161.27(13) . . ?
N2B Cu3B N16B 178.09(13) . . ?
N3B Cu3B N16B 88.91(13) . . ?
N6B Cu3B N16B 91.89(13) . . ?
N2B Cu3B F1B 84.49(10) . . ?
N3B Cu3B F1B 93.68(11) . . ?
N6B Cu3B F1B 104.93(11) . . ?
N16B Cu3B F1B 93.89(11) . . ?
N10B Cu4B N5B 158.35(13) . . ?
N10B Cu4B N8B 91.29(13) . . ?
N5B Cu4B N8B 87.67(13) . . ?
N10B Cu4B N18B 87.58(13) . . ?
N5B Cu4B N18B 92.59(13) . . ?
N8B Cu4B N18B 177.60(14) . . ?
N10B Cu4B F1B 92.46(11) . . ?
N5B Cu4B F1B 108.91(11) . . ?
N8B Cu4B F1B 83.93(10) . . ?
N18B Cu4B F1B 98.24(11) . . ?
Cu4B F1B Cu1B 92.92(8) . . ?
Cu4B F1B Cu2B 137.55(10) . . ?
Cu1B F1B Cu2B 114.32(9) . . ?
Cu4B F1B Cu3B 90.07(8) . . ?
Cu1B F1B Cu3B 136.11(9) . . ?
Cu2B F1B Cu3B 91.28(8) . . ?
C3B N1B N2B 108.2(3) . . ?
C3B N1B Cu2B 134.7(3) . . ?
N2B N1B Cu2B 117.0(2) . . ?
C1B N2B N1B 108.5(3) . . ?
C1B N2B Cu3B 130.4(3) . . ?
N1B N2B Cu3B 120.4(2) . . ?
N2B C1B C2B 109.8(4) . . ?
C1B C2B C3B 104.5(4) . . ?
N1B C3B C2B 108.9(3) . . ?
N1B C3B C4B 122.4(3) . . ?
C2B C3B C4B 128.7(4) . . ?
C9B C4B C5B 118.3(4) . . ?
C9B C4B C3B 120.1(4) . . ?
C5B C4B C3B 121.6(4) . . ?
C4B C5B C6B 121.2(4) . . ?
C7B C6B C5B 117.7(5) . . ?
F10B C7B C8B 118.4(5) . . ?
F10B C7B C6B 118.4(5) . . ?
C8B C7B C6B 123.2(4) . . ?
C7B C8B C9B 117.6(4) . . ?
C8B C9B C4B 121.9(4) . . ?
C13B N3B N4B 108.6(3) . . ?
C13B N3B Cu3B 131.0(3) . . ?
N4B N3B Cu3B 119.2(2) . . ?
C11B N4B N3B 107.4(3) . . ?
C11B N4B Cu2B 133.8(3) . . ?
N3B N4B Cu2B 118.8(2) . . ?
N4B C11B C12B 110.1(4) . . ?
C11B C12B C13B 105.0(4) . . ?
N3B C13B C12B 108.9(4) . . ?
N3B C13B C14B 120.6(3) . . ?
C12B C13B C14B 130.5(4) . . ?
C19B C14B C15B 117.8(4) . . ?
C19B C14B C13B 120.7(4) . . ?
C15B C14B C13B 121.5(4) . . ?
C16B C15B C14B 121.4(4) . . ?
C17B C16B C15B 117.6(4) . . ?
C18B C17B C16B 123.8(4) . . ?
C18B C17B F20B 118.5(5) . . ?
C16B C17B F20B 117.7(4) . . ?
C17B C18B C19B 118.2(5) . . ?
C18B C19B C14B 121.2(4) . . ?
C23B N5B N6B 108.2(3) . . ?
C23B N5B Cu4B 135.8(3) . . ?
N6B N5B Cu4B 115.9(2) . . ?
C21B N6B N5B 108.2(3) . . ?
C21B N6B Cu3B 131.7(3) . . ?
N5B N6B Cu3B 119.8(2) . . ?
N6B C21B C22B 109.6(4) . . ?
C21B C22B C23B 105.2(3) . . ?
N5B C23B C22B 108.8(4) . . ?
N5B C23B C24B 123.0(4) . . ?
C22B C23B C24B 128.1(4) . . ?
C29B C24B C25B 117.5(4) . . ?
C29B C24B C23B 122.3(4) . . ?
C25B C24B C23B 120.2(4) . . ?
C26B C25B C24B 121.9(5) . . ?
C27B C26B C25B 118.3(4) . . ?
C26B C27B F30B 119.8(5) . . ?
C26B C27B C28B 123.4(4) . . ?
F30B C27B C28B 116.8(5) . . ?
C27B C28B C29B 117.5(5) . . ?
C28B C29B C24B 121.3(5) . . ?
C33B N7B N8B 108.6(3) . . ?
C33B N7B Cu1B 137.5(3) . . ?
N8B N7B Cu1B 113.6(2) . . ?
C31B N8B N7B 108.4(3) . . ?
C31B N8B Cu4B 128.3(3) . . ?
N7B N8B Cu4B 123.1(2) . . ?
N8B C31B C32B 109.3(4) . . ?
C31B C32B C33B 105.5(4) . . ?
N7B C33B C32B 108.2(4) . . ?
N7B C33B C34B 124.0(4) . . ?
C32B C33B C34B 127.8(4) . . ?
C35B C34B C39B 118.4(5) . . ?
C35B C34B C33B 122.8(4) . . ?
C39B C34B C33B 118.8(5) . . ?
C34B C35B C36B 120.4(5) . . ?
C37B C36B C35B 118.8(6) . . ?
C36B C37B C38B 123.1(6) . . ?
C36B C37B F40B 118.3(7) . . ?
C38B C37B F40B 118.6(6) . . ?
C37B C38B C39B 118.0(6) . . ?
C38B C39B C34B 121.3(7) . . ?
C43B N9B N10B 108.8(3) . . ?
C43B N9B Cu1B 134.8(3) . . ?
N10B N9B Cu1B 114.6(2) . . ?
C41B N10B N9B 107.8(3) . . ?
C41B N10B Cu4B 131.2(3) . . ?
N9B N10B Cu4B 120.3(2) . . ?
N10B C41B C42B 110.1(4) . . ?
C41B C42B C43B 105.0(4) . . ?
N9B C43B C42B 108.4(3) . . ?
N9B C43B C44D 125.0(7) . . ?
C42B C43B C44D 125.9(7) . . ?
N9B C43B C44B 117.9(7) . . ?
C42B C43B C44B 133.5(8) . . ?
C45B C44B C49B 120.0 . . ?
C45B C44B C43B 115.1(11) . . ?
C49B C44B C43B 123.4(12) . . ?
C44B C45B C46B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
F50B C47B C46B 122(2) . . ?
F50B C47B C48B 118(2) . . ?
C46B C47B C48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C48B C49B C44B 120.0 . . ?
C45D C44D C49D 120.0 . . ?
C45D C44D C43B 124.2(11) . . ?
C49D C44D C43B 114.6(11) . . ?
C46D C45D C44D 120.0 . . ?
C45D C46D C47D 120.0 . . ?
F50D C47D C48D 119(2) . . ?
F50D C47D C46D 120(2) . . ?
C48D C47D C46D 120.0 . . ?
C47D C48D C49D 120.0 . . ?
C48D C49D C44D 120.0 . . ?
N12B N11B C53B 115.9(11) . . ?
C51B N12B N11B 98.8(15) . . ?
C51B N12B Cu1B 133.5(11) . . ?
N11B N12B Cu1B 125.3(13) . . ?
N12B C51B C52B 117.4(16) . . ?
C53B C52B C51B 101.5(12) . . ?
N11B C53B C52B 106.3(8) . . ?
N11B C53B C54B 121.9(7) . . ?
C52B C53B C54B 131.6(8) . . ?
C59B C54B C55B 118.4(7) . . ?
C59B C54B C53B 121.2(7) . . ?
C55B C54B C53B 120.3(7) . . ?
C56B C55B C54B 119.6(9) . . ?
C55B C56B C57B 119.9(9) . . ?
F60B C57B C58B 119.6(7) . . ?
F60B C57B C56B 120.6(8) . . ?
C58B C57B C56B 118.3(8) . . ?
C57B C58B C59B 119.6(8) . . ?
C54B C59B C58B 121.5(7) . . ?
N12D N11D C53D 109.6(10) . . ?
C51D N12D N11D 109.3(13) . . ?
C51D N12D Cu1B 123.6(9) . . ?
N11D N12D Cu1B 126.6(10) . . ?
N12D C51D C52D 106.5(12) . . ?
C53D C52D C51D 108.3(10) . . ?
N11D C53D C52D 106.3(8) . . ?
N11D C53D C54D 122.5(7) . . ?
C52D C53D C54D 131.0(8) . . ?
C59D C54D C55D 118.6(6) . . ?
C59D C54D C53D 123.0(6) . . ?
C55D C54D C53D 118.2(6) . . ?
C56D C55D C54D 120.1(7) . . ?
C57D C56D C55D 118.5(7) . . ?
C58D C57D F60D 119.4(8) . . ?
C58D C57D C56D 124.0(6) . . ?
F60D C57D C56D 116.5(7) . . ?
C57D C58D C59D 117.6(7) . . ?
C54D C59D C58D 121.0(6) . . ?
N14B N13B C63B 113(2) . . ?
C61B N14B N13B 104(2) . . ?
C61B N14B Cu2B 129.8(17) . . ?
N13B N14B Cu2B 124.3(14) . . ?
N14B C61B C62B 111.4(15) . . ?
C63B C62B C61B 105.4(12) . . ?
N13B C63B C62B 105.8(14) . . ?
N13B C63B C64B 125.6(18) . . ?
C62B C63B C64B 128.6(16) . . ?
C65B C64B C69B 120.0 . . ?
C65B C64B C63B 117.8(15) . . ?
C69B C64B C63B 122.2(15) . . ?
C66B C65B C64B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
F70B C67B C68B 114.0(13) . . ?
F70B C67B C66B 125.9(13) . . ?
C68B C67B C66B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C68B C69B C64B 120.0 . . ?
N14D N13D C63D 110(2) . . ?
C61D N14D N13D 107.4(19) . . ?
C61D N14D Cu2B 127.9(15) . . ?
N13D N14D Cu2B 124.7(11) . . ?
N14D C61D C62D 109.6(13) . . ?
C63D C62D C61D 105.4(9) . . ?
N13D C63D C62D 107.6(15) . . ?
N13D C63D C64D 122.2(17) . . ?
C62D C63D C64D 130.2(15) . . ?
C65D C64D C69D 120.0 . . ?
C65D C64D C63D 126.4(15) . . ?
C69D C64D C63D 113.6(15) . . ?
C66D C65D C64D 120.0 . . ?
C65D C66D C67D 120.0 . . ?
F70D C67D C66D 116.6(19) . . ?
F70D C67D C68D 123.4(19) . . ?
C66D C67D C68D 120.0 . . ?
C69D C68D C67D 120.0 . . ?
C68D C69D C64D 120.0 . . ?
C73B N15B N16B 112.1(3) . . ?
C71B N16B N15B 105.3(3) . . ?
C71B N16B Cu3B 132.0(3) . . ?
N15B N16B Cu3B 120.6(2) . . ?
N16B C71B C72B 110.5(4) . . ?
C73B C72B C71B 106.0(4) . . ?
N15B C73B C72B 106.0(4) . . ?
N15B C73B C74B 121.0(12) . . ?
C72B C73B C74B 132.1(12) . . ?
N15B C73B C74D 122.8(9) . . ?
C72B C73B C74D 131.1(9) . . ?
C74B C73B C74D 10(2) . . ?
C75B C74B C79B 120.0 . . ?
C75B C74B C73B 122.8(17) . . ?
C79B C74B C73B 117.1(17) . . ?
C74B C75B C76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
F80B C77B C76B 122(3) . . ?
F80B C77B C78B 118(3) . . ?
C76B C77B C78B 120.0 . . ?
C79B C78B C77B 120.0 . . ?
C78B C79B C74B 120.0 . . ?
C75D C74D C79D 120.0 . . ?
C75D C74D C73B 117.9(12) . . ?
C79D C74D C73B 122.1(12) . . ?
C74D C75D C76D 120.0 . . ?
C75D C76D C77D 120.0 . . ?
F80D C77D C78D 119.3(18) . . ?
F80D C77D C76D 120.7(18) . . ?
C78D C77D C76D 120.0 . . ?
C77D C78D C79D 120.0 . . ?
C78D C79D C74D 120.0 . . ?
C83B N17B N18B 111.4(3) . . ?
C81B N18B N17B 105.6(3) . . ?
C81B N18B Cu4B 129.4(3) . . ?
N17B N18B Cu4B 123.0(2) . . ?
N18B C81B C82B 110.5(4) . . ?
C83B C82B C81B 105.4(3) . . ?
N17B C83B C82B 107.1(3) . . ?
N17B C83B C84B 124.1(3) . . ?
C82B C83B C84B 128.8(3) . . ?
C85B C84B C89B 118.0(4) . . ?
C85B C84B C83B 122.1(3) . . ?
C89B C84B C83B 119.8(4) . . ?
C84B C85B C86B 121.3(4) . . ?
C87B C86B C85B 117.9(4) . . ?
C88B C87B C86B 123.2(4) . . ?
C88B C87B F90B 118.5(4) . . ?
C86B C87B F90B 118.3(4) . . ?
C87B C88B C89B 118.2(4) . . ?
C88B C89B C84B 121.4(4) . . ?
C5E N1E N2E 109.4(12) . . ?
C3E N2E N1E 104.5(13) . . ?
N2E C3E C4E 112.9(13) . . ?
C3E C4E C5E 102.5(11) . . ?
N1E C5E C4E 109.0(10) . . ?
N1E C5E C6E 128.6(10) . . ?
C4E C5E C6E 121.3(10) . . ?
C7E C6E C11E 120.0 . . ?
C7E C6E C5E 119.7(6) . . ?
C11E C6E C5E 120.0(6) . . ?
C8E C7E C6E 120.0 . . ?
C9E C8E C7E 120.0 . . ?
F12E C9E C8E 119.9 . . ?
F12E C9E C10E 119.7 . . ?
C8E C9E C10E 120.0 . . ?
C11E C10E C9E 120.0 . . ?
C10E C11E C6E 120.0 . . ?
C17E N13E N14E 100.7(12) . . ?
C15E N14E N13E 113.4(18) . . ?
N14E C15E C16E 107.3(18) . . ?
C17E C16E C15E 101.6(15) . . ?
N13E C17E C16E 115.2(12) . . ?
N13E C17E C18E 128.1(13) . . ?
C16E C17E C18E 115.1(12) . . ?
C19E C18E C23E 120.0 . . ?
C19E C18E C17E 116.7(8) . . ?
C23E C18E C17E 123.1(8) . . ?
C20E C19E C18E 120.0 . . ?
C21E C20E C19E 120.0 . . ?
F24E C21E C20E 136.2 . . ?
F24E C21E C22E 103.7 . . ?
C20E C21E C22E 120.0 . . ?
C23E C22E C21E 120.0 . . ?
C22E C23E C18E 120.0 . . ?
Cl2S C1S Cl3S 108.9(3) . . ?
Cl5S C4S Cl6S 116.9(10) . . ?
Cl9S C7S Cl8S 110.1(14) . . ?
Cl11S C10S Cl12S 102.6(10) . . ?
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
Cu1A F2A 1.971(2) . ?
Cu1A N7A 1.981(3) . ?
Cu1A N9A 1.994(3) . ?
Cu1A N12A 2.006(3) . ?
Cu1A F1A 2.253(2) . ?
Cu2A F3A 1.946(2) . ?
Cu2A N4A 1.965(3) . ?
Cu2A N1A 1.999(3) . ?
Cu2A N14C 2.003(19) . ?
Cu2A N14A 2.040(15) . ?
Cu2A F1A 2.245(2) . ?
Cu3A N2A 1.971(3) . ?
Cu3A N3A 1.988(3) . ?
Cu3A N6A 1.996(3) . ?
Cu3A N16A 2.013(3) . ?
Cu3A F1A 2.295(2) . ?
Cu4A N10A 1.969(3) . ?
Cu4A N5A 1.990(3) . ?
Cu4A N8A 2.011(3) . ?
Cu4A N18A 2.025(3) . ?
Cu4A F1A 2.254(2) . ?
Cu1A Cu4A 3.2719(6) . ?
Cu1A Cu2A 3.8169(7) . ?
Cu1A Cu3A 4.1812(6) . ?
Cu2A Cu3A 3.2863(6) . ?
Cu2A Cu4A 4.1654(7) . ?
Cu3A Cu4A 3.1899(6) . ?
N1A C3A 1.356(5) . ?
N1A N2A 1.362(4) . ?
N2A C1A 1.343(5) . ?
C1A C2A 1.377(6) . ?
C2A C3A 1.403(5) . ?
C3A C4A 1.463(5) . ?
C4A C5A 1.378(6) . ?
C4A C9A 1.401(5) . ?
C5A C6A 1.393(6) . ?
C6A C7A 1.376(7) . ?
C7A F10A 1.365(5) . ?
C7A C8A 1.367(7) . ?
C8A C9A 1.372(6) . ?
N3A C13A 1.341(5) . ?
N3A N4A 1.351(4) . ?
N4A C11A 1.338(5) . ?
C11A C12A 1.387(6) . ?
C12A C13A 1.399(5) . ?
C13A C14A 1.466(5) . ?
C14A C15A 1.396(5) . ?
C14A C19A 1.399(5) . ?
C15A C16A 1.394(5) . ?
C16A C17A 1.378(6) . ?
C17A F20A 1.375(4) . ?
C17A C18A 1.381(6) . ?
C18A C19A 1.387(6) . ?
N5A N6A 1.354(4) . ?
N5A C23A 1.354(5) . ?
N6A C21A 1.334(5) . ?
C21A C22A 1.384(5) . ?
C22A C23A 1.396(5) . ?
C23A C24A 1.474(5) . ?
C24A C29A 1.386(5) . ?
C24A C25A 1.386(6) . ?
C25A C26A 1.378(7) . ?
C26A C27A 1.388(7) . ?
C27A C28A 1.356(7) . ?
C27A F30A 1.371(5) . ?
C28A C29A 1.389(6) . ?
N7A C33A 1.368(5) . ?
N7A N8A 1.378(4) . ?
N8A C31A 1.339(5) . ?
C31A C32A 1.379(6) . ?
C32A C33A 1.398(6) . ?
C33A C34C 1.485(7) . ?
C33A C34A 1.486(7) . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C37A F40A 1.346(9) . ?
C37A C38A 1.3900 . ?
C38A C39A 1.3900 . ?
C34C C35C 1.3900 . ?
C34C C39C 1.3900 . ?
C35C C36C 1.3900 . ?
C36C C37C 1.3900 . ?
C37C F40C 1.344(8) . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
N9A C43A 1.348(5) . ?
N9A N10A 1.358(4) . ?
N10A C41A 1.344(5) . ?
C41A C42A 1.382(6) . ?
C42A C43A 1.386(6) . ?
C43A C44C 1.452(7) . ?
C43A C44A 1.482(7) . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C47A F50A 1.344(8) . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C44C C45C 1.3900 . ?
C44C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C46C C47C 1.3900 . ?
C47C F50C 1.339(8) . ?
C47C C48C 1.3900 . ?
C48C C49C 1.3900 . ?
N11A N12A 1.330(5) . ?
N11A C53A 1.349(5) . ?
N12A C51A 1.328(5) . ?
C51A C52A 1.358(6) . ?
C52A C53A 1.391(6) . ?
C53A C54A 1.467(6) . ?
C54A C55A 1.383(7) . ?
C54A C59A 1.394(7) . ?
C55A C56A 1.378(7) . ?
C56A C57A 1.359(9) . ?
C57A F60A 1.351(6) . ?
C57A C58A 1.361(9) . ?
C58A C59A 1.394(8) . ?
N13A N14A 1.349(9) . ?
N13A C63A 1.362(9) . ?
N14A C61A 1.329(9) . ?
C61A C62A 1.387(9) . ?
C62A C63A 1.383(9) . ?
C63A C64A 1.471(9) . ?
C64A C65A 1.3900 . ?
C64A C69A 1.3900 . ?
C65A C66A 1.3900 . ?
C66A C67A 1.3900 . ?
C67A F70A 1.331(8) . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
N13C N14C 1.353(9) . ?
N13C C63C 1.360(9) . ?
N14C C61C 1.330(9) . ?
C61C C62C 1.396(9) . ?
C62C C63C 1.382(9) . ?
C63C C64C 1.470(9) . ?
C64C C65C 1.3900 . ?
C64C C69C 1.3900 . ?
C65C C66C 1.3900 . ?
C66C C67C 1.3900 . ?
C67C F70C 1.335(8) . ?
C67C C68C 1.3900 . ?
C68C C69C 1.3900 . ?
N15A C73A 1.349(5) . ?
N15A N16A 1.350(4) . ?
N16A C71A 1.331(5) . ?
C71A C72A 1.390(6) . ?
C72A C73A 1.391(5) . ?
C73A C74C 1.446(7) . ?
C73A C74A 1.489(7) . ?
C74A C75A 1.3900 . ?
C74A C79A 1.3900 . ?
C75A C76A 1.3900 . ?
C76A C77A 1.3900 . ?
C77A F80A 1.328(8) . ?
C77A C78A 1.3900 . ?
C78A C79A 1.3900 . ?
C74C C75C 1.3900 . ?
C74C C79C 1.3900 . ?
C75C C76C 1.3900 . ?
C76C C77C 1.3900 . ?
C77C F80C 1.333(8) . ?
C77C C78C 1.3900 . ?
C78C C79C 1.3900 . ?
N17A C83A 1.352(5) . ?
N17A N18A 1.353(4) . ?
N18A C81A 1.321(5) . ?
C81A C82A 1.376(6) . ?
C82A C83A 1.387(5) . ?
C83A C84A 1.465(5) . ?
C84A C85A 1.387(6) . ?
C84A C89A 1.402(5) . ?
C85A C86A 1.373(6) . ?
C86A C87A 1.389(6) . ?
C87A C88A 1.359(6) . ?
C87A F90A 1.361(5) . ?
C88A C89A 1.387(6) . ?
Cu1B N12B 1.825(18) . ?
Cu1B F2B 1.971(2) . ?
Cu1B N7B 1.988(3) . ?
Cu1B N9B 1.993(3) . ?
Cu1B N12D 2.111(15) . ?
Cu1B F1B 2.267(2) . ?
Cu2B F3B 1.936(2) . ?
Cu2B N4B 1.948(3) . ?
Cu2B N14B 1.95(2) . ?
Cu2B N1B 1.996(3) . ?
Cu2B N14D 2.09(2) . ?
Cu2B F1B 2.269(2) . ?
Cu3B N2B 1.974(3) . ?
Cu3B N3B 1.981(3) . ?
Cu3B N6B 1.984(3) . ?
Cu3B N16B 2.018(3) . ?
Cu3B F1B 2.324(2) . ?
Cu4B N10B 1.975(3) . ?
Cu4B N5B 1.989(3) . ?
Cu4B N8B 2.016(3) . ?
Cu4B N18B 2.023(3) . ?
Cu4B F1B 2.226(2) . ?
Cu1B Cu4B 3.2570(6) . ?
Cu1B Cu2B 3.8104(7) . ?
Cu1B Cu3B 4.2577(7) . ?
Cu2B Cu3B 3.2836(6) . ?
Cu2B Cu4B 4.1901(7) . ?
Cu3B Cu4B 3.2199(6) . ?
N1B C3B 1.348(5) . ?
N1B N2B 1.360(4) . ?
N2B C1B 1.332(5) . ?
C1B C2B 1.390(6) . ?
C2B C3B 1.399(6) . ?
C3B C4B 1.463(5) . ?
C4B C9B 1.386(6) . ?
C4B C5B 1.389(6) . ?
C5B C6B 1.396(6) . ?
C6B C7B 1.376(7) . ?
C7B F10B 1.362(5) . ?
C7B C8B 1.374(7) . ?
C8B C9B 1.384(6) . ?
N3B C13B 1.352(5) . ?
N3B N4B 1.365(4) . ?
N4B C11B 1.353(5) . ?
C11B C12B 1.376(6) . ?
C12B C13B 1.396(6) . ?
C13B C14B 1.460(6) . ?
C14B C19B 1.396(6) . ?
C14B C15B 1.403(6) . ?
C15B C16B 1.382(6) . ?
C16B C17B 1.367(7) . ?
C17B C18B 1.362(7) . ?
C17B F20B 1.373(5) . ?
C18B C19B 1.381(6) . ?
N5B C23B 1.349(5) . ?
N5B N6B 1.357(4) . ?
N6B C21B 1.341(5) . ?
C21B C22B 1.377(6) . ?
C22B C23B 1.391(6) . ?
C23B C24B 1.483(6) . ?
C24B C29B 1.394(6) . ?
C24B C25B 1.396(6) . ?
C25B C26B 1.373(7) . ?
C26B C27B 1.351(8) . ?
C27B F30B 1.373(5) . ?
C27B C28B 1.379(7) . ?
C28B C29B 1.389(7) . ?
N7B C33B 1.351(5) . ?
N7B N8B 1.357(4) . ?
N8B C31B 1.345(5) . ?
C31B C32B 1.379(6) . ?
C32B C33B 1.400(6) . ?
C33B C34B 1.475(6) . ?
C34B C35B 1.390(7) . ?
C34B C39B 1.390(7) . ?
C35B C36B 1.395(7) . ?
C36B C37B 1.354(9) . ?
C37B C38B 1.366(11) . ?
C37B F40B 1.370(7) . ?
C38B C39B 1.388(9) . ?
N9B C43B 1.351(5) . ?
N9B N10B 1.358(4) . ?
N10B C41B 1.340(5) . ?
C41B C42B 1.380(6) . ?
C42B C43B 1.398(6) . ?
C43B C44D 1.462(7) . ?
C43B C44B 1.483(7) . ?
C44B C45B 1.3900 . ?
C44B C49B 1.3900 . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C47B F50B 1.347(8) . ?
C47B C48B 1.3900 . ?
C48B C49B 1.3900 . ?
C44D C45D 1.3900 . ?
C44D C49D 1.3900 . ?
C45D C46D 1.3900 . ?
C46D C47D 1.3900 . ?
C47D F50D 1.342(9) . ?
C47D C48D 1.3900 . ?
C48D C49D 1.3900 . ?
N11B N12B 1.344(9) . ?
N11B C53B 1.348(8) . ?
N12B C51B 1.333(9) . ?
C51B C52B 1.386(9) . ?
C52B C53B 1.378(9) . ?
C53B C54B 1.463(7) . ?
C54B C59B 1.368(10) . ?
C54B C55B 1.399(11) . ?
C55B C56B 1.366(14) . ?
C56B C57B 1.391(14) . ?
C57B F60B 1.332(7) . ?
C57B C58B 1.371(10) . ?
C58B C59B 1.380(10) . ?
N11D N12D 1.346(9) . ?
N11D C53D 1.347(8) . ?
N12D C51D 1.338(9) . ?
C51D C52D 1.387(9) . ?
C52D C53D 1.378(8) . ?
C53D C54D 1.467(7) . ?
C54D C59D 1.382(9) . ?
C54D C55D 1.396(10) . ?
C55D C56D 1.392(10) . ?
C56D C57D 1.356(11) . ?
C57D C58D 1.342(10) . ?
C57D F60D 1.351(7) . ?
C58D C59D 1.405(10) . ?
N13B N14B 1.341(9) . ?
N13B C63B 1.348(9) . ?
N14B C61B 1.335(9) . ?
C61B C62B 1.386(9) . ?
C62B C63B 1.378(9) . ?
C63B C64B 1.471(9) . ?
C64B C65B 1.3900 . ?
C64B C69B 1.3900 . ?
C65B C66B 1.3900 . ?
C66B C67B 1.3900 . ?
C67B F70B 1.341(8) . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
N13D N14D 1.343(9) . ?
N13D C63D 1.349(9) . ?
N14D C61D 1.335(9) . ?
C61D C62D 1.389(9) . ?
C62D C63D 1.381(9) . ?
C63D C64D 1.472(9) . ?
C64D C65D 1.3900 . ?
C64D C69D 1.3900 . ?
C65D C66D 1.3900 . ?
C66D C67D 1.3900 . ?
C67D F70D 1.339(9) . ?
C67D C68D 1.3900 . ?
C68D C69D 1.3900 . ?
N15B C73B 1.340(5) . ?
N15B N16B 1.350(5) . ?
N16B C71B 1.325(5) . ?
C71B C72B 1.387(6) . ?
C72B C73B 1.375(6) . ?
C73B C74B 1.462(8) . ?
C73B C74D 1.463(7) . ?
C74B C75B 1.3900 . ?
C74B C79B 1.3900 . ?
C75B C76B 1.3900 . ?
C76B C77B 1.3900 . ?
C77B F80B 1.330(9) . ?
C77B C78B 1.3900 . ?
C78B C79B 1.3900 . ?
C74D C75D 1.3900 . ?
C74D C79D 1.3900 . ?
C75D C76D 1.3900 . ?
C76D C77D 1.3900 . ?
C77D F80D 1.332(8) . ?
C77D C78D 1.3900 . ?
C78D C79D 1.3900 . ?
N17B C83B 1.338(5) . ?
N17B N18B 1.359(4) . ?
N18B C81B 1.333(5) . ?
C81B C82B 1.393(6) . ?
C82B C83B 1.381(6) . ?
C83B C84B 1.478(5) . ?
C84B C85B 1.385(6) . ?
C84B C89B 1.396(5) . ?
C85B C86B 1.389(6) . ?
C86B C87B 1.369(6) . ?
C87B C88B 1.362(6) . ?
C87B F90B 1.372(5) . ?
C88B C89B 1.378(6) . ?
N1E C5E 1.342(9) . ?
N1E N2E 1.359(10) . ?
N2E C3E 1.323(10) . ?
C3E C4E 1.368(9) . ?
C4E C5E 1.378(9) . ?
C5E C6E 1.479(8) . ?
C6E C7E 1.3900 . ?
C6E C11E 1.3900 . ?
C7E C8E 1.3900 . ?
C8E C9E 1.3900 . ?
C9E F12E 1.3203 . ?
C9E C10E 1.3900 . ?
C10E C11E 1.3900 . ?
N13E C17E 1.326(9) . ?
N13E N14E 1.337(10) . ?
N14E C15E 1.327(10) . ?
C15E C16E 1.379(10) . ?
C16E C17E 1.372(10) . ?
C17E C18E 1.468(9) . ?
C18E C19E 1.3900 . ?
C18E C23E 1.3900 . ?
C19E C20E 1.3900 . ?
C20E C21E 1.3900 . ?
C21E F24E 1.3045 . ?
C21E C22E 1.3900 . ?
C22E C23E 1.3900 . ?
C1S Cl2S 1.746(6) . ?
C1S Cl3S 1.794(7) . ?
C4S Cl5S 1.737(16) . ?
C4S Cl6S 1.808(15) . ?
C7S Cl9S 1.787(19) . ?
C7S Cl8S 1.796(19) . ?
C10S Cl11S 1.771(16) . ?
C10S Cl12S 1.816(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11A H11A F3A 0.88 1.98 2.752(4) 145.5 .
N13A H13A F2A 0.88 1.81 2.66(2) 162.2 .
N13C H13C F2A 0.88 1.91 2.749(19) 157.5 .
N15A H15A F2A 0.88 1.93 2.693(4) 143.7 .
N17A H17A F3A 0.88 1.78 2.647(4) 168.9 .
N11B H11B F3B 0.88 2.05 2.787(8) 141.1 .
N11D H11D F3B 0.88 1.82 2.656(9) 157.6 .
N13B H13B F2B 0.88 1.93 2.73(2) 149.2 .
N13D H13D F2B 0.88 1.90 2.73(2) 157.9 .
N15B H15B F2B 0.88 1.90 2.689(4) 148.7 .
N17B H17B F3B 0.88 1.78 2.644(4) 167.5 .
