#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:27:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178900 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/29/4112983.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_4112983
loop_
_publ_author_name
'Soji Shimizu'
'Venkataramanarao G. Anand'
'Ryuichiro Taniguchi'
'Ko Furukawa'
'Tatsuhisa Kato'
'Toshihiko Yokoyama'
'Atsuhiro Osuka'
_publ_section_title
;
 Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures
 and Varying Antiferromagnetic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12280
_journal_page_last               12281
_journal_paper_doi               10.1021/ja046102x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C69 Cl6 Cu2 F42 N6 O'
_chemical_formula_sum            'C69 Cl6 Cu2 F42 N6 O'
_chemical_formula_weight         2066.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.598(10)
_cell_length_b                   13.063(5)
_cell_length_c                   25.050(11)
_cell_measurement_reflns_used    63456
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6961(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59757
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.9059
_exptl_absorpt_correction_T_min  0.5604
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       prism
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.642
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15386
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                11837
_reflns_number_total             15386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046102xsi20040813_103126.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.49868(3) 0.36103(5) 0.24257(3) 0.0283(2) Uani 1 1 d .
Cu2 Cu 0.43189(3) 0.16142(4) 0.14075(3) 0.02565(19) Uani 1 1 d .
Cl1 Cl 0.55368(14) 0.1083(2) 0.25212(13) 0.0916(8) Uiso 1 1 d D
Cl2 Cl 0.5483(2) -0.0385(3) 0.34182(18) 0.0649(10) Uiso 0.50 1 d PD
Cl3 Cl 0.4815(4) -0.0765(6) 0.2546(3) 0.122(2) Uiso 0.50 1 d PD
Cl4 Cl 0.1066(3) 0.3628(5) 0.2490(3) 0.178(2) Uani 1 1 d .
Cl5 Cl 0.0534(2) 0.1684(4) 0.2619(2) 0.158(2) Uani 1 1 d .
Cl6 Cl 1.0122(12) 0.083(2) 0.1417(10) 0.320(11) Uiso 0.50 1 d PD
Cl7 Cl 0.9440(12) 0.045(2) 0.0249(12) 0.348(12) Uiso 0.50 1 d PD
Cl8 Cl 1.043(3) 0.041(5) 0.022(2) 0.68(4) Uiso 0.50 1 d PD
Cl9 Cl 0.9573(10) 0.1219(15) 0.0854(10) 0.260(8) Uiso 0.50 1 d PD
F1 F 0.34415(16) 0.0820(3) 0.26683(16) 0.0466(9) Uani 1 1 d .
F2 F 0.45370(19) 0.0735(3) 0.37267(18) 0.0606(12) Uani 1 1 d .
F3 F 0.65377(19) 0.3603(3) 0.46081(14) 0.0476(9) Uani 1 1 d .
F4 F 0.69822(18) 0.5277(3) 0.40688(15) 0.0509(10) Uani 1 1 d .
F5 F 0.61392(17) 0.6696(2) 0.17639(14) 0.0397(8) Uani 1 1 d .
F6 F 0.52499(15) 0.5668(2) 0.07433(13) 0.0347(7) Uani 1 1 d .
F7 F 0.59294(17) 0.3734(3) 0.07659(16) 0.0420(8) Uani 1 1 d .
F8 F 0.63909(16) 0.1618(3) 0.07911(16) 0.0399(8) Uani 1 1 d .
F9 F 0.51439(15) -0.2122(2) 0.10267(16) 0.0406(8) Uani 1 1 d .
F10 F 0.38385(16) -0.2413(2) 0.09569(17) 0.0443(9) Uani 1 1 d .
F11 F 0.19310(14) 0.0618(2) 0.07610(14) 0.0350(7) Uani 1 1 d .
F12 F 0.20500(14) 0.2619(2) 0.13283(14) 0.0373(7) Uani 1 1 d .
F13 F 0.4792(2) 0.2459(4) 0.45488(18) 0.0702(14) Uani 1 1 d .
F14 F 0.5249(3) 0.1371(5) 0.5522(2) 0.0852(18) Uani 1 1 d .
F15 F 0.6344(2) 0.0315(4) 0.57485(18) 0.0628(12) Uani 1 1 d .
F16 F 0.69705(18) 0.0325(3) 0.49936(17) 0.0550(10) Uani 1 1 d .
F17 F 0.65229(17) 0.1434(3) 0.40310(15) 0.0462(9) Uani 1 1 d .
F18 F 0.6001(2) 0.7394(3) 0.3189(2) 0.0664(12) Uani 1 1 d .
F19 F 0.6867(2) 0.8869(3) 0.3354(2) 0.0731(15) Uani 1 1 d .
F20 F 0.7987(3) 0.8479(4) 0.3213(2) 0.0815(17) Uani 1 1 d .
F21 F 0.8231(2) 0.6562(5) 0.2899(3) 0.0861(17) Uani 1 1 d .
F22 F 0.7353(2) 0.5076(4) 0.2719(2) 0.0670(12) Uani 1 1 d .
F23 F 0.39448(15) 0.5297(2) 0.12475(13) 0.0347(7) Uani 1 1 d .
F24 F 0.30321(17) 0.6111(3) 0.03518(16) 0.0451(9) Uani 1 1 d .
F25 F 0.27923(17) 0.5335(3) -0.07075(15) 0.0476(9) Uani 1 1 d .
F26 F 0.34668(17) 0.3701(3) -0.08616(14) 0.0432(8) Uani 1 1 d .
F27 F 0.43497(16) 0.2846(3) 0.00076(13) 0.0381(7) Uani 1 1 d .
F28 F 0.56646(16) -0.0026(3) 0.00609(14) 0.0401(8) Uani 1 1 d .
F29 F 0.66204(18) -0.1146(3) -0.00531(14) 0.0441(8) Uani 1 1 d .
F30 F 0.74310(17) -0.2108(3) 0.08573(17) 0.0473(9) Uani 1 1 d .
F31 F 0.72676(17) -0.2017(3) 0.18849(15) 0.0459(9) Uani 1 1 d .
F32 F 0.62921(17) -0.0946(3) 0.19982(14) 0.0414(8) Uani 1 1 d .
F33 F 0.30205(16) -0.1116(3) -0.00698(14) 0.0387(7) Uani 1 1 d .
F34 F 0.20977(18) -0.2480(3) -0.05569(14) 0.0456(9) Uani 1 1 d .
F35 F 0.13416(17) -0.3153(3) 0.00170(16) 0.0466(9) Uani 1 1 d .
F36 F 0.15299(16) -0.2468(3) 0.10916(15) 0.0410(8) Uani 1 1 d .
F37 F 0.24487(15) -0.1097(3) 0.15790(13) 0.0355(7) Uani 1 1 d .
F38 F 0.36443(18) 0.3898(3) 0.31286(14) 0.0437(8) Uani 1 1 d .
F39 F 0.3288(2) 0.5835(3) 0.31756(17) 0.0574(10) Uani 1 1 d .
F40 F 0.2675(2) 0.6883(3) 0.2206(2) 0.0593(11) Uani 1 1 d .
F41 F 0.24608(19) 0.5964(3) 0.11757(17) 0.0503(9) Uani 1 1 d .
F42 F 0.28489(15) 0.4060(2) 0.11135(13) 0.0351(7) Uani 1 1 d .
O1 O 0.44631(16) 0.3178(3) 0.16009(14) 0.0264(7) Uani 1 1 d .
N1 N 0.4537(2) 0.2853(3) 0.28199(18) 0.0298(9) Uani 1 1 d .
N2 N 0.5648(2) 0.3948(4) 0.31505(19) 0.0347(10) Uani 1 1 d .
N3 N 0.5359(2) 0.4508(3) 0.20408(19) 0.0320(10) Uani 1 1 d .
N4 N 0.5010(2) 0.1880(3) 0.11527(18) 0.0274(9) Uani 1 1 d .
N5 N 0.4368(2) 0.0161(3) 0.12004(18) 0.0269(9) Uani 1 1 d .
N6 N 0.3521(2) 0.1369(3) 0.15261(19) 0.0286(9) Uani 1 1 d .
C1 C 0.3986(3) 0.2383(4) 0.2536(2) 0.0302(11) Uani 1 1 d .
C2 C 0.3939(3) 0.1455(4) 0.2834(3) 0.0356(12) Uani 1 1 d .
C3 C 0.4422(3) 0.1434(5) 0.3310(3) 0.0388(13) Uani 1 1 d .
C4 C 0.4831(3) 0.2306(4) 0.3320(2) 0.0304(11) Uani 1 1 d .
C5 C 0.5396(3) 0.2593(4) 0.3718(2) 0.0359(12) Uani 1 1 d .
C6 C 0.5753(3) 0.3430(4) 0.3644(2) 0.0380(13) Uani 1 1 d .
C7 C 0.6289(3) 0.3886(5) 0.4069(2) 0.0401(13) Uani 1 1 d .
C8 C 0.6489(3) 0.4673(4) 0.3818(3) 0.0397(13) Uani 1 1 d .
C9 C 0.6091(3) 0.4716(4) 0.3231(2) 0.0387(13) Uani 1 1 d .
C10 C 0.6142(3) 0.5398(4) 0.2811(2) 0.0357(12) Uani 1 1 d .
C11 C 0.5789(3) 0.5297(4) 0.2238(2) 0.0340(12) Uani 1 1 d .
C12 C 0.5793(3) 0.5867(4) 0.1757(2) 0.0337(12) Uani 1 1 d .
C13 C 0.5386(3) 0.5397(4) 0.1284(2) 0.0311(11) Uani 1 1 d .
C14 C 0.5131(2) 0.4537(4) 0.1484(2) 0.0267(10) Uani 1 1 d .
C15 C 0.4714(2) 0.3639(4) 0.1200(2) 0.0270(10) Uani 1 1 d .
C16 C 0.5136(3) 0.2861(4) 0.1071(2) 0.0288(10) Uani 1 1 d .
C17 C 0.5679(3) 0.2892(4) 0.0903(2) 0.0341(11) Uani 1 1 d .
C18 C 0.5874(3) 0.1903(4) 0.0901(2) 0.0327(11) Uani 1 1 d .
C19 C 0.5458(3) 0.1248(4) 0.1060(2) 0.0300(11) Uani 1 1 d .
C20 C 0.5426(2) 0.0176(4) 0.1101(2) 0.0271(10) Uani 1 1 d .
C21 C 0.4904(2) -0.0324(4) 0.1171(2) 0.0267(10) Uani 1 1 d .
C22 C 0.4762(2) -0.1397(4) 0.1089(2) 0.0315(11) Uani 1 1 d .
C23 C 0.4154(3) -0.1522(4) 0.1043(3) 0.0341(12) Uani 1 1 d .
C24 C 0.3901(3) -0.0544(4) 0.1107(2) 0.0301(11) Uani 1 1 d .
C25 C 0.3261(2) -0.0290(4) 0.1027(2) 0.0290(10) Uani 1 1 d .
C26 C 0.3097(2) 0.0653(4) 0.1194(2) 0.0278(10) Uani 1 1 d .
C27 C 0.2464(2) 0.1077(4) 0.1063(2) 0.0296(10) Uani 1 1 d .
C28 C 0.2512(3) 0.1993(4) 0.1313(2) 0.0306(11) Uani 1 1 d .
C29 C 0.3177(2) 0.2156(4) 0.1641(2) 0.0291(10) Uani 1 1 d .
C30 C 0.3472(3) 0.2825(4) 0.2084(2) 0.0304(11) Uani 1 1 d .
C31 C 0.5646(3) 0.1971(5) 0.4257(2) 0.0378(12) Uani 1 1 d .
C32 C 0.5342(3) 0.1945(6) 0.4659(3) 0.0487(16) Uani 1 1 d .
C33 C 0.5560(4) 0.1390(6) 0.5158(3) 0.0559(19) Uani 1 1 d .
C34 C 0.6127(3) 0.0843(5) 0.5269(3) 0.0449(15) Uani 1 1 d .
C35 C 0.6437(3) 0.0857(5) 0.4889(3) 0.0435(14) Uani 1 1 d .
C36 C 0.6196(3) 0.1422(4) 0.4382(2) 0.0343(12) Uani 1 1 d .
C37 C 0.6656(3) 0.6200(5) 0.2965(2) 0.0411(14) Uani 1 1 d .
C38 C 0.6549(3) 0.7168(5) 0.3120(3) 0.0454(15) Uani 1 1 d .
C39 C 0.6993(4) 0.7949(5) 0.3215(3) 0.0493(17) Uani 1 1 d .
C40 C 0.7564(4) 0.7734(7) 0.3141(3) 0.064(2) Uani 1 1 d .
C41 C 0.7683(4) 0.6753(6) 0.2981(3) 0.0590(19) Uani 1 1 d .
C42 C 0.7234(3) 0.6012(6) 0.2890(3) 0.0498(16) Uani 1 1 d .
C43 C 0.4181(2) 0.4038(4) 0.0670(2) 0.0272(10) Uani 1 1 d .
C44 C 0.3825(3) 0.4885(4) 0.0724(2) 0.0313(11) Uani 1 1 d .
C45 C 0.3366(3) 0.5305(4) 0.0275(2) 0.0333(11) Uani 1 1 d .
C46 C 0.3249(3) 0.4915(4) -0.0264(2) 0.0331(12) Uani 1 1 d .
C47 C 0.3575(3) 0.4089(4) -0.0337(2) 0.0318(11) Uani 1 1 d .
C48 C 0.4039(2) 0.3651(4) 0.0119(2) 0.0298(11) Uani 1 1 d .
C49 C 0.5949(3) -0.0438(4) 0.1032(2) 0.0304(11) Uani 1 1 d .
C50 C 0.6054(2) -0.0509(4) 0.0517(2) 0.0300(11) Uani 1 1 d .
C51 C 0.6543(3) -0.1065(4) 0.0454(2) 0.0356(12) Uani 1 1 d .
C52 C 0.6965(3) -0.1560(4) 0.0920(3) 0.0359(12) Uani 1 1 d .
C53 C 0.6875(3) -0.1517(4) 0.1439(3) 0.0358(12) Uani 1 1 d .
C54 C 0.6377(3) -0.0963(4) 0.1495(2) 0.0343(12) Uani 1 1 d .
C55 C 0.2759(2) -0.1057(4) 0.0765(2) 0.0282(10) Uani 1 1 d .
C56 C 0.2655(3) -0.1429(4) 0.0222(2) 0.0320(11) Uani 1 1 d .
C57 C 0.2179(3) -0.2123(4) -0.0038(2) 0.0326(11) Uani 1 1 d .
C58 C 0.1796(3) -0.2477(4) 0.0258(3) 0.0355(12) Uani 1 1 d .
C59 C 0.1887(3) -0.2117(4) 0.0800(2) 0.0343(11) Uani 1 1 d .
C60 C 0.2372(3) -0.1418(4) 0.1048(2) 0.0295(11) Uani 1 1 d .
C61 C 0.3267(3) 0.3888(4) 0.2118(2) 0.0313(11) Uani 1 1 d .
C62 C 0.3364(3) 0.4388(5) 0.2639(2) 0.0349(12) Uani 1 1 d .
C63 C 0.3176(3) 0.5374(5) 0.2666(3) 0.0426(14) Uani 1 1 d .
C64 C 0.2861(3) 0.5922(4) 0.2174(3) 0.0405(13) Uani 1 1 d .
C65 C 0.2746(3) 0.5449(4) 0.1661(3) 0.0396(13) Uani 1 1 d .
C66 C 0.2950(3) 0.4454(4) 0.1631(2) 0.0327(11) Uani 1 1 d .
C67 C 0.5417(6) 0.0004(10) 0.2729(5) 0.123(5) Uiso 1 1 d D
C68 C 0.0603(9) 0.2481(19) 0.2059(11) 0.204(11) Uani 1 1 d .
C69 C 1.0171(13) 0.044(3) 0.0782(12) 0.279(16) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N3 Cu1 N1 172.2(2) . .
N3 Cu1 N2 90.1(2) . .
N1 Cu1 N2 90.54(19) . .
N3 Cu1 O1 82.16(17) . .
N1 Cu1 O1 98.56(16) . .
N2 Cu1 O1 166.90(19) . .
N4 Cu2 N6 169.79(18) . .
N4 Cu2 N5 87.84(18) . .
N6 Cu2 N5 91.09(18) . .
N4 Cu2 O1 79.57(16) . .
N6 Cu2 O1 101.78(16) . .
N5 Cu2 O1 167.12(16) . .
C67 Cl2 Cl3 45.9(4) . .
C67 Cl3 Cl4 158.2(8) . 2_545
C67 Cl3 Cl2 50.8(5) . .
Cl4 Cl3 Cl2 116.0(4) 2_545 .
C68 Cl4 Cl3 86.7(8) . 2
Cl9 Cl6 C69 63.4(10) . .
Cl8 Cl7 C69 100(3) 3_755 .
Cl8 Cl7 Cl9 160(3) 3_755 .
C69 Cl7 Cl9 60.1(10) . .
Cl8 Cl7 Cl8 64(3) 3_755 .
C69 Cl7 Cl8 47.9(12) . .
Cl9 Cl7 Cl8 99.0(19) . .
C69 Cl8 Cl7 140(5) . 3_755
C69 Cl8 Cl8 86(3) . 3_755
Cl7 Cl8 Cl8 70(3) 3_755 3_755
C69 Cl8 Cl7 49.7(15) . .
Cl7 Cl8 Cl7 116(3) 3_755 .
Cl8 Cl8 Cl7 46(2) 3_755 .
Cl6 Cl9 C69 61.0(9) . .
Cl6 Cl9 Cl7 115.7(15) . .
C69 Cl9 Cl7 59.5(10) . .
C15 O1 Cu1 110.6(3) . .
C15 O1 Cu2 108.2(3) . .
Cu1 O1 Cu2 119.00(15) . .
C1 N1 C4 108.2(4) . .
C1 N1 Cu1 121.2(3) . .
C4 N1 Cu1 123.4(4) . .
C6 N2 C9 109.4(5) . .
C6 N2 Cu1 124.9(4) . .
C9 N2 Cu1 125.6(4) . .
C14 N3 C11 109.4(4) . .
C14 N3 Cu1 118.6(4) . .
C11 N3 Cu1 131.2(4) . .
C16 N4 C19 109.9(5) . .
C16 N4 Cu2 117.6(4) . .
C19 N4 Cu2 132.4(4) . .
C24 N5 C21 108.8(4) . .
C24 N5 Cu2 125.8(4) . .
C21 N5 Cu2 125.3(3) . .
C29 N6 C26 107.7(4) . .
C29 N6 Cu2 121.7(3) . .
C26 N6 Cu2 120.2(4) . .
N1 C1 C30 125.7(5) . .
N1 C1 C2 108.8(5) . .
C30 C1 C2 124.3(5) . .
C3 C2 F1 128.1(5) . .
C3 C2 C1 107.6(5) . .
F1 C2 C1 123.8(5) . .
C2 C3 F2 126.9(6) . .
C2 C3 C4 108.9(5) . .
F2 C3 C4 124.1(5) . .
C5 C4 N1 123.5(5) . .
C5 C4 C3 130.5(5) . .
N1 C4 C3 106.0(4) . .
C4 C5 C6 123.2(5) . .
C4 C5 C31 118.4(5) . .
C6 C5 C31 118.4(5) . .
N2 C6 C5 125.1(5) . .
N2 C6 C7 108.2(5) . .
C5 C6 C7 126.8(5) . .
F3 C7 C8 126.0(5) . .
F3 C7 C6 126.7(5) . .
C8 C7 C6 107.3(5) . .
F4 C8 C7 125.7(5) . .
F4 C8 C9 126.2(5) . .
C7 C8 C9 108.1(5) . .
N2 C9 C10 125.8(5) . .
N2 C9 C8 107.0(5) . .
C10 C9 C8 127.2(5) . .
C11 C10 C9 123.1(5) . .
C11 C10 C37 116.8(5) . .
C9 C10 C37 119.7(5) . .
N3 C11 C10 121.7(5) . .
N3 C11 C12 107.0(5) . .
C10 C11 C12 131.3(5) . .
F5 C12 C13 126.4(5) . .
F5 C12 C11 126.0(5) . .
C13 C12 C11 107.6(5) . .
F6 C13 C12 127.9(5) . .
F6 C13 C14 125.8(4) . .
C12 C13 C14 106.3(4) . .
N3 C14 C13 109.6(4) . .
N3 C14 C15 115.7(4) . .
C13 C14 C15 134.5(4) . .
O1 C15 C16 107.1(4) . .
O1 C15 C14 108.8(4) . .
C16 C15 C14 106.5(4) . .
O1 C15 C43 111.2(4) . .
C16 C15 C43 114.2(4) . .
C14 C15 C43 108.8(4) . .
N4 C16 C17 108.6(5) . .
N4 C16 C15 115.6(5) . .
C17 C16 C15 135.7(5) . .
F7 C17 C18 127.8(5) . .
F7 C17 C16 125.6(5) . .
C18 C17 C16 106.5(5) . .
F8 C18 C17 124.6(5) . .
F8 C18 C19 126.4(5) . .
C17 C18 C19 108.9(5) . .
N4 C19 C20 121.5(5) . .
N4 C19 C18 106.1(5) . .
C20 C19 C18 132.4(5) . .
C19 C20 C21 122.4(5) . .
C19 C20 C49 117.8(5) . .
C21 C20 C49 119.7(4) . .
N5 C21 C20 125.1(4) . .
N5 C21 C22 107.2(4) . .
C20 C21 C22 126.2(5) . .
F9 C22 C23 126.0(5) . .
F9 C22 C21 126.2(5) . .
C23 C22 C21 107.6(5) . .
F10 C23 C22 126.0(5) . .
F10 C23 C24 125.5(5) . .
C22 C23 C24 108.4(5) . .
N5 C24 C25 123.8(5) . .
N5 C24 C23 107.9(5) . .
C25 C24 C23 127.9(5) . .
C26 C25 C24 121.5(5) . .
C26 C25 C55 119.1(5) . .
C24 C25 C55 119.4(5) . .
C25 C26 N6 125.1(5) . .
C25 C26 C27 127.4(5) . .
N6 C26 C27 107.6(4) . .
F11 C27 C28 125.7(5) . .
F11 C27 C26 125.9(5) . .
C28 C27 C26 108.4(5) . .
F12 C28 C27 128.4(5) . .
F12 C28 C29 123.9(5) . .
C27 C28 C29 107.3(5) . .
N6 C29 C30 118.9(5) . .
N6 C29 C28 108.6(4) . .
C30 C29 C28 131.5(5) . .
C29 C30 C1 114.6(5) . .
C29 C30 C61 124.1(5) . .
C1 C30 C61 121.1(5) . .
C36 C31 C32 116.8(5) . .
C36 C31 C5 121.3(5) . .
C32 C31 C5 122.0(5) . .
F13 C32 C33 117.7(6) . .
F13 C32 C31 118.7(5) . .
C33 C32 C31 123.5(6) . .
F14 C33 C32 121.4(6) . .
F14 C33 C34 120.7(6) . .
C32 C33 C34 117.8(6) . .
F15 C34 C35 121.3(6) . .
F15 C34 C33 118.4(6) . .
C35 C34 C33 120.3(6) . .
F16 C35 C34 120.0(5) . .
F16 C35 C36 119.7(6) . .
C34 C35 C36 120.2(6) . .
F17 C36 C31 120.5(5) . .
F17 C36 C35 118.1(5) . .
C31 C36 C35 121.4(6) . .
C38 C37 C42 117.5(6) . .
C38 C37 C10 121.2(6) . .
C42 C37 C10 120.9(6) . .
F18 C38 C37 119.9(6) . .
F18 C38 C39 117.4(6) . .
C37 C38 C39 122.6(7) . .
F19 C39 C38 120.6(7) . .
F19 C39 C40 121.0(7) . .
C38 C39 C40 118.4(7) . .
F20 C40 C39 119.3(8) . .
F20 C40 C41 120.7(9) . .
C39 C40 C41 120.0(7) . .
F21 C41 C42 120.8(8) . .
F21 C41 C40 119.3(7) . .
C42 C41 C40 119.8(8) . .
F22 C42 C41 118.7(7) . .
F22 C42 C37 119.6(6) . .
C41 C42 C37 121.7(7) . .
C44 C43 C48 115.6(5) . .
C44 C43 C15 119.3(5) . .
C48 C43 C15 125.1(5) . .
F23 C44 C45 119.1(5) . .
F23 C44 C43 118.2(5) . .
C45 C44 C43 122.8(5) . .
F24 C45 C44 120.3(5) . .
F24 C45 C46 119.7(5) . .
C44 C45 C46 119.9(5) . .
F25 C46 C47 120.7(5) . .
F25 C46 C45 119.7(5) . .
C47 C46 C45 119.5(5) . .
F26 C47 C46 120.2(5) . .
F26 C47 C48 119.0(5) . .
C46 C47 C48 120.7(5) . .
F27 C48 C47 117.0(5) . .
F27 C48 C43 121.6(5) . .
C47 C48 C43 121.4(5) . .
C50 C49 C54 116.4(5) . .
C50 C49 C20 122.4(4) . .
C54 C49 C20 121.2(5) . .
F28 C50 C51 118.1(5) . .
F28 C50 C49 119.4(5) . .
C51 C50 C49 122.5(5) . .
F29 C51 C50 121.0(5) . .
F29 C51 C52 119.1(5) . .
C50 C51 C52 119.9(5) . .
F30 C52 C53 120.5(5) . .
F30 C52 C51 119.9(5) . .
C53 C52 C51 119.6(5) . .
F31 C53 C52 119.9(5) . .
F31 C53 C54 120.2(5) . .
C52 C53 C54 119.9(5) . .
F32 C54 C53 118.9(5) . .
F32 C54 C49 119.3(5) . .
C53 C54 C49 121.8(5) . .
C60 C55 C56 117.3(5) . .
C60 C55 C25 121.5(5) . .
C56 C55 C25 121.2(5) . .
F33 C56 C55 119.8(5) . .
F33 C56 C57 117.9(5) . .
C55 C56 C57 122.3(5) . .
F34 C57 C56 120.9(5) . .
F34 C57 C58 119.8(5) . .
C56 C57 C58 119.3(5) . .
F35 C58 C59 120.3(5) . .
F35 C58 C57 120.0(5) . .
C59 C58 C57 119.7(5) . .
F36 C59 C58 120.2(5) . .
F36 C59 C60 120.4(5) . .
C58 C59 C60 119.4(5) . .
F37 C60 C55 120.5(5) . .
F37 C60 C59 117.5(5) . .
C55 C60 C59 122.0(5) . .
C66 C61 C62 115.8(5) . .
C66 C61 C30 121.7(5) . .
C62 C61 C30 122.4(5) . .
F38 C62 C63 117.7(5) . .
F38 C62 C61 120.3(5) . .
C63 C62 C61 122.0(5) . .
F39 C63 C62 120.3(6) . .
F39 C63 C64 118.8(6) . .
C62 C63 C64 120.9(5) . .
F40 C64 C65 121.1(6) . .
F40 C64 C63 120.4(6) . .
C65 C64 C63 118.5(5) . .
F41 C65 C64 120.1(5) . .
F41 C65 C66 119.0(6) . .
C64 C65 C66 120.8(5) . .
F42 C66 C65 117.4(5) . .
F42 C66 C61 120.6(5) . .
C65 C66 C61 122.0(5) . .
Cl1 C67 Cl3 133.5(9) . .
Cl1 C67 Cl2 128.6(9) . .
Cl3 C67 Cl2 83.3(6) . .
Cl5 C68 Cl4 100.7(14) . .
Cl8 C69 Cl6 158(4) . .
Cl8 C69 Cl7 82(2) . .
Cl6 C69 Cl7 111.6(19) . .
Cl8 C69 Cl9 127(3) . .
Cl6 C69 Cl9 55.6(12) . .
Cl7 C69 Cl9 60.5(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.886(5) .
Cu1 N1 1.914(5) .
Cu1 N2 1.973(5) .
Cu1 O1 2.083(4) .
Cu2 N4 1.908(5) .
Cu2 N6 1.951(5) .
Cu2 N5 1.981(4) .
Cu2 O1 2.099(4) .
Cl1 C67 1.557(12) .
Cl2 C67 1.757(12) .
Cl2 Cl3 2.252(9) .
Cl3 C67 1.629(13) .
Cl3 Cl4 2.115(10) 2_545
Cl4 C68 1.93(3) .
Cl4 Cl3 2.115(10) 2
Cl5 C68 1.79(2) .
Cl6 Cl9 1.61(3) .
Cl6 C69 1.711(18) .
Cl7 Cl8 1.73(5) 3_755
Cl7 C69 1.738(19) .
Cl7 Cl9 1.76(3) .
Cl7 Cl8 2.26(5) .
Cl8 C69 1.69(2) .
Cl8 Cl7 1.73(5) 3_755
Cl8 Cl8 2.17(11) 3_755
Cl9 C69 1.748(18) .
F1 C2 1.346(7) .
F2 C3 1.344(6) .
F3 C7 1.327(7) .
F4 C8 1.337(7) .
F5 C12 1.332(6) .
F6 C13 1.333(6) .
F7 C17 1.333(6) .
F8 C18 1.341(6) .
F9 C22 1.327(6) .
F10 C23 1.344(6) .
F11 C27 1.329(6) .
F12 C28 1.336(6) .
F13 C32 1.358(7) .
F14 C33 1.326(8) .
F15 C34 1.327(7) .
F16 C35 1.338(7) .
F17 C36 1.325(7) .
F18 C38 1.340(9) .
F19 C39 1.309(8) .
F20 C40 1.333(8) .
F21 C41 1.346(10) .
F22 C42 1.351(9) .
F23 C44 1.359(6) .
F24 C45 1.347(6) .
F25 C46 1.352(6) .
F26 C47 1.351(6) .
F27 C48 1.345(6) .
F28 C50 1.342(6) .
F29 C51 1.344(7) .
F30 C52 1.325(6) .
F31 C53 1.338(6) .
F32 C54 1.338(7) .
F33 C56 1.338(7) .
F34 C57 1.335(6) .
F35 C58 1.334(6) .
F36 C59 1.338(7) .
F37 C60 1.348(6) .
F38 C62 1.339(6) .
F39 C63 1.355(7) .
F40 C64 1.334(7) .
F41 C65 1.348(7) .
F42 C66 1.341(6) .
O1 C15 1.442(6) .
N1 C1 1.356(7) .
N1 C4 1.400(6) .
N2 C6 1.358(7) .
N2 C9 1.384(7) .
N3 C14 1.313(7) .
N3 C11 1.389(7) .
N4 C16 1.343(6) .
N4 C19 1.385(7) .
N5 C24 1.360(7) .
N5 C21 1.390(7) .
N6 C29 1.377(7) .
N6 C26 1.394(6) .
C1 C30 1.441(7) .
C1 C2 1.445(7) .
C2 C3 1.318(9) .
C3 C4 1.462(8) .
C4 C5 1.379(8) .
C5 C6 1.408(8) .
C5 C31 1.514(7) .
C6 C7 1.444(8) .
C7 C8 1.361(9) .
C8 C9 1.442(8) .
C9 C10 1.413(8) .
C10 C11 1.393(8) .
C10 C37 1.514(8) .
C11 C12 1.419(7) .
C12 C13 1.376(7) .
C13 C14 1.428(7) .
C14 C15 1.523(7) .
C15 C16 1.500(8) .
C15 C43 1.552(7) .
C16 C17 1.426(8) .
C17 C18 1.366(8) .
C18 C19 1.424(8) .
C19 C20 1.407(7) .
C20 C21 1.409(7) .
C20 C49 1.486(7) .
C21 C22 1.437(7) .
C22 C23 1.348(8) .
C23 C24 1.431(7) .
C24 C25 1.430(7) .
C25 C26 1.391(7) .
C25 C55 1.491(7) .
C26 C27 1.464(7) .
C27 C28 1.338(8) .
C28 C29 1.465(7) .
C29 C30 1.392(7) .
C30 C61 1.475(7) .
C31 C36 1.375(8) .
C31 C32 1.397(9) .
C32 C33 1.383(9) .
C33 C34 1.410(10) .
C34 C35 1.359(10) .
C35 C36 1.412(8) .
C37 C38 1.369(9) .
C37 C42 1.403(10) .
C38 C39 1.393(9) .
C39 C40 1.393(12) .
C40 C41 1.395(13) .
C41 C42 1.364(10) .
C43 C44 1.400(7) .
C43 C48 1.401(7) .
C44 C45 1.361(8) .
C45 C46 1.382(8) .
C46 C47 1.354(8) .
C47 C48 1.387(8) .
C49 C50 1.391(8) .
C49 C54 1.412(7) .
C50 C51 1.377(8) .
C51 C52 1.391(8) .
C52 C53 1.384(9) .
C53 C54 1.385(8) .
C55 C60 1.382(8) .
C55 C56 1.387(8) .
C56 C57 1.390(8) .
C57 C58 1.394(9) .
C58 C59 1.385(8) .
C59 C60 1.401(7) .
C61 C66 1.399(7) .
C61 C62 1.409(8) .
C62 C63 1.366(8) .
C63 C64 1.395(9) .
C64 C65 1.370(9) .
C65 C66 1.389(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C67 Cl2 Cl3 Cl4 -159.3(9) . 2_545
Cl8 Cl7 Cl8 C69 -135(5) 3_755 .
Cl9 Cl7 Cl8 C69 34(3) . .
Cl8 Cl7 Cl8 Cl7 0.000(2) 3_755 3_755
C69 Cl7 Cl8 Cl7 135(5) . 3_755
Cl9 Cl7 Cl8 Cl7 169(4) . 3_755
C69 Cl7 Cl8 Cl8 135(5) . 3_755
Cl9 Cl7 Cl8 Cl8 169(4) . 3_755
C69 Cl6 Cl9 Cl7 24(2) . .
Cl8 Cl7 Cl9 Cl6 -24(9) 3_755 .
C69 Cl7 Cl9 Cl6 -25(2) . .
Cl8 Cl7 Cl9 Cl6 -54(3) . .
Cl8 Cl7 Cl9 C69 1(8) 3_755 .
Cl8 Cl7 Cl9 C69 -29(2) . .
N3 Cu1 O1 C15 9.0(3) . .
N1 Cu1 O1 C15 -178.9(3) . .
N2 Cu1 O1 C15 -45.4(8) . .
N3 Cu1 O1 Cu2 135.2(2) . .
N1 Cu1 O1 Cu2 -52.7(2) . .
N2 Cu1 O1 Cu2 80.8(7) . .
N4 Cu2 O1 C15 29.7(3) . .
N6 Cu2 O1 C15 -140.0(3) . .
N5 Cu2 O1 C15 42.1(8) . .
N4 Cu2 O1 Cu1 -97.7(2) . .
N6 Cu2 O1 Cu1 92.6(2) . .
N5 Cu2 O1 Cu1 -85.2(7) . .
N2 Cu1 N1 C1 179.9(4) . .
O1 Cu1 N1 C1 -9.6(4) . .
N2 Cu1 N1 C4 -33.2(4) . .
O1 Cu1 N1 C4 137.3(4) . .
N3 Cu1 N2 C6 -168.0(5) . .
N1 Cu1 N2 C6 19.8(5) . .
O1 Cu1 N2 C6 -114.4(8) . .
N3 Cu1 N2 C9 9.0(5) . .
N1 Cu1 N2 C9 -163.2(5) . .
O1 Cu1 N2 C9 62.6(10) . .
N2 Cu1 N3 C14 173.7(4) . .
O1 Cu1 N3 C14 4.3(4) . .
N2 Cu1 N3 C11 -17.6(5) . .
O1 Cu1 N3 C11 173.0(5) . .
N6 Cu2 N4 C16 81.7(11) . .
N5 Cu2 N4 C16 165.8(4) . .
O1 Cu2 N4 C16 -16.9(4) . .
N6 Cu2 N4 C19 -102.9(10) . .
N5 Cu2 N4 C19 -18.8(5) . .
O1 Cu2 N4 C19 158.4(5) . .
N4 Cu2 N5 C24 -160.3(4) . .
N6 Cu2 N5 C24 9.5(4) . .
O1 Cu2 N5 C24 -172.6(6) . .
N4 Cu2 N5 C21 25.1(4) . .
N6 Cu2 N5 C21 -165.1(4) . .
O1 Cu2 N5 C21 12.8(10) . .
N4 Cu2 N6 C29 -90.2(11) . .
N5 Cu2 N6 C29 -174.1(4) . .
O1 Cu2 N6 C29 6.4(4) . .
N4 Cu2 N6 C26 50.4(12) . .
N5 Cu2 N6 C26 -33.5(4) . .
O1 Cu2 N6 C26 147.0(4) . .
C4 N1 C1 C30 163.4(5) . .
Cu1 N1 C1 C30 -45.2(7) . .
C4 N1 C1 C2 -4.8(6) . .
Cu1 N1 C1 C2 146.6(4) . .
N1 C1 C2 C3 5.9(7) . .
C30 C1 C2 C3 -162.5(6) . .
N1 C1 C2 F1 178.7(5) . .
C30 C1 C2 F1 10.3(9) . .
F1 C2 C3 F2 3.3(11) . .
C1 C2 C3 F2 175.6(6) . .
F1 C2 C3 C4 -176.9(6) . .
C1 C2 C3 C4 -4.6(7) . .
C1 N1 C4 C5 -178.1(5) . .
Cu1 N1 C4 C5 31.3(7) . .
C1 N1 C4 C3 2.0(6) . .
Cu1 N1 C4 C3 -148.5(4) . .
C2 C3 C4 C5 -178.1(6) . .
F2 C3 C4 C5 1.7(11) . .
C2 C3 C4 N1 1.8(7) . .
F2 C3 C4 N1 -178.4(6) . .
N1 C4 C5 C6 -4.1(9) . .
C3 C4 C5 C6 175.7(6) . .
N1 C4 C5 C31 176.5(5) . .
C3 C4 C5 C31 -3.6(10) . .
C9 N2 C6 C5 -179.5(6) . .
Cu1 N2 C6 C5 -2.1(9) . .
C9 N2 C6 C7 0.5(7) . .
Cu1 N2 C6 C7 177.9(4) . .
C4 C5 C6 N2 -11.0(10) . .
C31 C5 C6 N2 168.3(6) . .
C4 C5 C6 C7 169.0(6) . .
C31 C5 C6 C7 -11.7(10) . .
N2 C6 C7 F3 179.5(6) . .
C5 C6 C7 F3 -0.6(11) . .
N2 C6 C7 C8 0.3(8) . .
C5 C6 C7 C8 -179.7(6) . .
F3 C7 C8 F4 2.0(11) . .
C6 C7 C8 F4 -178.8(6) . .
F3 C7 C8 C9 179.9(6) . .
C6 C7 C8 C9 -0.9(8) . .
C6 N2 C9 C10 178.2(6) . .
Cu1 N2 C9 C10 0.9(9) . .
C6 N2 C9 C8 -1.0(7) . .
Cu1 N2 C9 C8 -178.4(4) . .
F4 C8 C9 N2 179.1(6) . .
C7 C8 C9 N2 1.1(8) . .
F4 C8 C9 C10 -0.1(11) . .
C7 C8 C9 C10 -178.1(7) . .
N2 C9 C10 C11 -7.9(10) . .
C8 C9 C10 C11 171.2(7) . .
N2 C9 C10 C37 -179.8(6) . .
C8 C9 C10 C37 -0.8(10) . .
C14 N3 C11 C10 -174.6(6) . .
Cu1 N3 C11 C10 15.9(9) . .
C14 N3 C11 C12 2.9(7) . .
Cu1 N3 C11 C12 -166.6(4) . .
C9 C10 C11 N3 0.0(10) . .
C37 C10 C11 N3 172.1(6) . .
C9 C10 C11 C12 -176.9(6) . .
C37 C10 C11 C12 -4.7(10) . .
N3 C11 C12 F5 179.2(6) . .
C10 C11 C12 F5 -3.6(11) . .
N3 C11 C12 C13 -1.9(7) . .
C10 C11 C12 C13 175.3(7) . .
F5 C12 C13 F6 -0.3(10) . .
C11 C12 C13 F6 -179.2(5) . .
F5 C12 C13 C14 179.1(5) . .
C11 C12 C13 C14 0.2(6) . .
C11 N3 C14 C13 -2.8(7) . .
Cu1 N3 C14 C13 168.2(4) . .
C11 N3 C14 C15 172.6(5) . .
Cu1 N3 C14 C15 -16.4(6) . .
F6 C13 C14 N3 -178.9(5) . .
C12 C13 C14 N3 1.6(6) . .
F6 C13 C14 C15 6.9(10) . .
C12 C13 C14 C15 -172.6(6) . .
Cu1 O1 C15 C16 96.7(4) . .
Cu2 O1 C15 C16 -35.3(4) . .
Cu1 O1 C15 C14 -18.2(5) . .
Cu2 O1 C15 C14 -150.2(3) . .
Cu1 O1 C15 C43 -137.9(3) . .
Cu2 O1 C15 C43 90.1(4) . .
N3 C14 C15 O1 22.8(6) . .
C13 C14 C15 O1 -163.3(5) . .
N3 C14 C15 C16 -92.4(5) . .
C13 C14 C15 C16 81.5(7) . .
N3 C14 C15 C43 144.0(5) . .
C13 C14 C15 C43 -42.1(8) . .
C19 N4 C16 C17 1.6(6) . .
Cu2 N4 C16 C17 177.9(3) . .
C19 N4 C16 C15 -175.6(4) . .
Cu2 N4 C16 C15 0.8(6) . .
O1 C15 C16 N4 24.4(6) . .
C14 C15 C16 N4 140.8(4) . .
C43 C15 C16 N4 -99.2(5) . .
O1 C15 C16 C17 -151.7(6) . .
C14 C15 C16 C17 -35.3(8) . .
C43 C15 C16 C17 84.7(7) . .
N4 C16 C17 F7 177.6(5) . .
C15 C16 C17 F7 -6.1(10) . .
N4 C16 C17 C18 -1.3(6) . .
C15 C16 C17 C18 175.0(5) . .
F7 C17 C18 F8 4.5(9) . .
C16 C17 C18 F8 -176.7(5) . .
F7 C17 C18 C19 -178.3(5) . .
C16 C17 C18 C19 0.6(6) . .
C16 N4 C19 C20 -178.1(5) . .
Cu2 N4 C19 C20 6.3(7) . .
C16 N4 C19 C18 -1.2(6) . .
Cu2 N4 C19 C18 -176.8(4) . .
F8 C18 C19 N4 177.5(5) . .
C17 C18 C19 N4 0.3(6) . .
F8 C18 C19 C20 -6.0(10) . .
C17 C18 C19 C20 176.8(6) . .
N4 C19 C20 C21 7.7(8) . .
C18 C19 C20 C21 -168.3(5) . .
N4 C19 C20 C49 -176.1(4) . .
C18 C19 C20 C49 7.9(8) . .
C24 N5 C21 C20 163.0(5) . .
Cu2 N5 C21 C20 -21.6(7) . .
C24 N5 C21 C22 -3.6(6) . .
Cu2 N5 C21 C22 171.7(4) . .
C19 C20 C21 N5 0.8(8) . .
C49 C20 C21 N5 -175.4(5) . .
C19 C20 C21 C22 164.9(5) . .
C49 C20 C21 C22 -11.3(8) . .
N5 C21 C22 F9 178.4(5) . .
C20 C21 C22 F9 12.0(9) . .
N5 C21 C22 C23 3.0(6) . .
C20 C21 C22 C23 -163.5(5) . .
F9 C22 C23 F10 3.8(10) . .
C21 C22 C23 F10 179.2(5) . .
F9 C22 C23 C24 -176.7(5) . .
C21 C22 C23 C24 -1.3(7) . .
C21 N5 C24 C25 -170.7(5) . .
Cu2 N5 C24 C25 14.0(8) . .
C21 N5 C24 C23 2.9(6) . .
Cu2 N5 C24 C23 -172.5(4) . .
F10 C23 C24 N5 178.6(5) . .
C22 C23 C24 N5 -1.0(7) . .
F10 C23 C24 C25 -8.2(10) . .
C22 C23 C24 C25 172.3(6) . .
N5 C24 C25 C26 -18.6(8) . .
C23 C24 C25 C26 169.1(6) . .
N5 C24 C25 C55 162.2(5) . .
C23 C24 C25 C55 -10.0(9) . .
C24 C25 C26 N6 -10.3(8) . .
C55 C25 C26 N6 168.8(5) . .
C24 C25 C26 C27 169.9(5) . .
C55 C25 C26 C27 -11.0(8) . .
C29 N6 C26 C25 -174.8(5) . .
Cu2 N6 C26 C25 39.8(7) . .
C29 N6 C26 C27 5.0(5) . .
Cu2 N6 C26 C27 -140.4(4) . .
C25 C26 C27 F11 0.8(9) . .
N6 C26 C27 F11 -179.0(5) . .
C25 C26 C27 C28 178.9(5) . .
N6 C26 C27 C28 -1.0(6) . .
F11 C27 C28 F12 1.8(9) . .
C26 C27 C28 F12 -176.2(5) . .
F11 C27 C28 C29 174.8(5) . .
C26 C27 C28 C29 -3.2(6) . .
C26 N6 C29 C30 162.8(5) . .
Cu2 N6 C29 C30 -52.3(6) . .
C26 N6 C29 C28 -7.0(5) . .
Cu2 N6 C29 C28 137.8(4) . .
F12 C28 C29 N6 179.9(5) . .
C27 C28 C29 N6 6.5(6) . .
F12 C28 C29 C30 11.8(9) . .
C27 C28 C29 C30 -161.6(6) . .
N6 C29 C30 C1 -28.9(7) . .
C28 C29 C30 C1 138.3(6) . .
N6 C29 C30 C61 154.6(5) . .
C28 C29 C30 C61 -38.3(9) . .
N1 C1 C30 C29 140.3(6) . .
C2 C1 C30 C29 -53.3(7) . .
N1 C1 C30 C61 -43.1(8) . .
C2 C1 C30 C61 123.3(6) . .
C4 C5 C31 C36 115.1(7) . .
C6 C5 C31 C36 -64.2(8) . .
C4 C5 C31 C32 -66.5(9) . .
C6 C5 C31 C32 114.1(7) . .
C36 C31 C32 F13 -178.7(6) . .
C5 C31 C32 F13 2.9(11) . .
C36 C31 C32 C33 -1.3(11) . .
C5 C31 C32 C33 -179.7(7) . .
F13 C32 C33 F14 -1.2(13) . .
C31 C32 C33 F14 -178.7(8) . .
F13 C32 C33 C34 179.1(7) . .
C31 C32 C33 C34 1.7(13) . .
F14 C33 C34 F15 -0.3(12) . .
C32 C33 C34 F15 179.4(7) . .
F14 C33 C34 C35 179.2(8) . .
C32 C33 C34 C35 -1.1(12) . .
F15 C34 C35 F16 0.5(10) . .
C33 C34 C35 F16 -179.0(7) . .
F15 C34 C35 C36 179.8(6) . .
C33 C34 C35 C36 0.3(11) . .
C32 C31 C36 F17 -177.9(6) . .
C5 C31 C36 F17 0.6(9) . .
C32 C31 C36 C35 0.3(9) . .
C5 C31 C36 C35 178.8(6) . .
F16 C35 C36 F17 -2.4(9) . .
C34 C35 C36 F17 178.3(6) . .
F16 C35 C36 C31 179.4(6) . .
C34 C35 C36 C31 0.1(10) . .
C11 C10 C37 C38 93.9(7) . .
C9 C10 C37 C38 -93.7(8) . .
C11 C10 C37 C42 -78.6(8) . .
C9 C10 C37 C42 93.8(8) . .
C42 C37 C38 F18 179.0(6) . .
C10 C37 C38 F18 6.2(9) . .
C42 C37 C38 C39 -1.3(9) . .
C10 C37 C38 C39 -174.1(6) . .
F18 C38 C39 F19 -1.5(9) . .
C37 C38 C39 F19 178.8(6) . .
F18 C38 C39 C40 -179.4(6) . .
C37 C38 C39 C40 0.8(10) . .
F19 C39 C40 F20 0.0(10) . .
C38 C39 C40 F20 178.0(6) . .
F19 C39 C40 C41 -178.7(6) . .
C38 C39 C40 C41 -0.7(10) . .
F20 C40 C41 F21 -0.2(11) . .
C39 C40 C41 F21 178.5(7) . .
F20 C40 C41 C42 -177.6(7) . .
C39 C40 C41 C42 1.1(11) . .
F21 C41 C42 F22 0.7(11) . .
C40 C41 C42 F22 178.1(6) . .
F21 C41 C42 C37 -179.0(7) . .
C40 C41 C42 C37 -1.6(12) . .
C38 C37 C42 F22 -178.0(6) . .
C10 C37 C42 F22 -5.2(9) . .
C38 C37 C42 C41 1.7(10) . .
C10 C37 C42 C41 174.5(6) . .
O1 C15 C43 C44 69.3(6) . .
C16 C15 C43 C44 -169.3(5) . .
C14 C15 C43 C44 -50.5(6) . .
O1 C15 C43 C48 -114.3(5) . .
C16 C15 C43 C48 7.0(7) . .
C14 C15 C43 C48 125.9(5) . .
C48 C43 C44 F23 -179.6(5) . .
C15 C43 C44 F23 -2.8(7) . .
C48 C43 C44 C45 0.5(8) . .
C15 C43 C44 C45 177.3(5) . .
F23 C44 C45 F24 -0.8(8) . .
C43 C44 C45 F24 179.1(5) . .
F23 C44 C45 C46 178.2(5) . .
C43 C44 C45 C46 -1.9(9) . .
F24 C45 C46 F25 -1.1(8) . .
C44 C45 C46 F25 179.9(5) . .
F24 C45 C46 C47 -178.3(5) . .
C44 C45 C46 C47 2.7(9) . .
F25 C46 C47 F26 3.0(8) . .
C45 C46 C47 F26 -179.8(5) . .
F25 C46 C47 C48 -179.3(5) . .
C45 C46 C47 C48 -2.1(8) . .
F26 C47 C48 F27 -0.8(7) . .
C46 C47 C48 F27 -178.6(5) . .
F26 C47 C48 C43 178.5(5) . .
C46 C47 C48 C43 0.7(8) . .
C44 C43 C48 F27 179.4(5) . .
C15 C43 C48 F27 2.8(8) . .
C44 C43 C48 C47 0.1(8) . .
C15 C43 C48 C47 -176.4(5) . .
C19 C20 C49 C50 -68.0(7) . .
C21 C20 C49 C50 108.3(6) . .
C19 C20 C49 C54 110.4(6) . .
C21 C20 C49 C54 -73.3(7) . .
C54 C49 C50 F28 -179.9(5) . .
C20 C49 C50 F28 -1.5(8) . .
C54 C49 C50 C51 0.7(8) . .
C20 C49 C50 C51 179.1(5) . .
F28 C50 C51 F29 -1.7(8) . .
C49 C50 C51 F29 177.8(5) . .
F28 C50 C51 C52 178.7(5) . .
C49 C50 C51 C52 -1.8(9) . .
F29 C51 C52 F30 -0.6(8) . .
C50 C51 C52 F30 179.0(5) . .
F29 C51 C52 C53 -177.4(5) . .
C50 C51 C52 C53 2.3(9) . .
F30 C52 C53 F31 1.2(8) . .
C51 C52 C53 F31 178.0(5) . .
F30 C52 C53 C54 -178.4(5) . .
C51 C52 C53 C54 -1.6(9) . .
F31 C53 C54 F32 -0.7(8) . .
C52 C53 C54 F32 178.8(5) . .
F31 C53 C54 C49 -179.1(5) . .
C52 C53 C54 C49 0.5(9) . .
C50 C49 C54 F32 -178.3(5) . .
C20 C49 C54 F32 3.3(8) . .
C50 C49 C54 C53 0.0(8) . .
C20 C49 C54 C53 -178.4(5) . .
C26 C25 C55 C60 -58.7(7) . .
C24 C25 C55 C60 120.5(6) . .
C26 C25 C55 C56 120.5(6) . .
C24 C25 C55 C56 -60.3(7) . .
C60 C55 C56 F33 -179.2(5) . .
C25 C55 C56 F33 1.6(7) . .
C60 C55 C56 C57 1.0(8) . .
C25 C55 C56 C57 -178.2(5) . .
F33 C56 C57 F34 1.3(8) . .
C55 C56 C57 F34 -178.9(5) . .
F33 C56 C57 C58 179.0(5) . .
C55 C56 C57 C58 -1.1(8) . .
F34 C57 C58 F35 -1.5(8) . .
C56 C57 C58 F35 -179.2(5) . .
F34 C57 C58 C59 179.1(5) . .
C56 C57 C58 C59 1.3(8) . .
F35 C58 C59 F36 1.9(8) . .
C57 C58 C59 F36 -178.6(5) . .
F35 C58 C59 C60 179.2(5) . .
C57 C58 C59 C60 -1.3(8) . .
C56 C55 C60 F37 179.4(4) . .
C25 C55 C60 F37 -1.4(8) . .
C56 C55 C60 C59 -1.0(8) . .
C25 C55 C60 C59 178.2(5) . .
F36 C59 C60 F37 -1.9(8) . .
C58 C59 C60 F37 -179.2(5) . .
F36 C59 C60 C55 178.5(5) . .
C58 C59 C60 C55 1.2(8) . .
C29 C30 C61 C66 -27.8(8) . .
C1 C30 C61 C66 155.9(5) . .
C29 C30 C61 C62 150.9(6) . .
C1 C30 C61 C62 -25.3(8) . .
C66 C61 C62 F38 177.8(5) . .
C30 C61 C62 F38 -1.0(8) . .
C66 C61 C62 C63 -1.6(9) . .
C30 C61 C62 C63 179.6(6) . .
F38 C62 C63 F39 1.7(9) . .
C61 C62 C63 F39 -178.8(6) . .
F38 C62 C63 C64 -177.6(6) . .
C61 C62 C63 C64 1.8(10) . .
F39 C63 C64 F40 0.2(9) . .
C62 C63 C64 F40 179.6(6) . .
F39 C63 C64 C65 -179.6(6) . .
C62 C63 C64 C65 -0.3(10) . .
F40 C64 C65 F41 2.4(9) . .
C63 C64 C65 F41 -177.8(6) . .
F40 C64 C65 C66 178.8(6) . .
C63 C64 C65 C66 -1.3(10) . .
F41 C65 C66 F42 -0.2(8) . .
C64 C65 C66 F42 -176.7(5) . .
F41 C65 C66 C61 178.0(5) . .
C64 C65 C66 C61 1.5(9) . .
C62 C61 C66 F42 178.1(5) . .
C30 C61 C66 F42 -3.1(8) . .
C62 C61 C66 C65 0.0(8) . .
C30 C61 C66 C65 178.8(5) . .
Cl4 Cl3 C67 Cl1 -80(2) 2_545 .
Cl2 Cl3 C67 Cl1 -138.9(17) . .
Cl4 Cl3 C67 Cl2 58.8(19) 2_545 .
Cl3 Cl2 C67 Cl1 142.4(15) . .
Cl3 Cl4 C68 Cl5 -86.1(10) 2 .
Cl7 Cl8 C69 Cl6 146(7) 3_755 .
Cl8 Cl8 C69 Cl6 -162(6) 3_755 .
Cl7 Cl8 C69 Cl6 -132(9) . .
Cl7 Cl8 C69 Cl7 -83(6) 3_755 .
Cl8 Cl8 C69 Cl7 -31(4) 3_755 .
Cl7 Cl8 C69 Cl9 -127(6) 3_755 .
Cl8 Cl8 C69 Cl9 -75(6) 3_755 .
Cl7 Cl8 C69 Cl9 -44(3) . .
Cl9 Cl6 C69 Cl8 103(9) . .
Cl9 Cl6 C69 Cl7 -24(2) . .
Cl8 Cl7 C69 Cl8 40(5) 3_755 .
Cl9 Cl7 C69 Cl8 -140(4) . .
Cl8 Cl7 C69 Cl6 -157(3) 3_755 .
Cl9 Cl7 C69 Cl6 23(2) . .
Cl8 Cl7 C69 Cl6 162(5) . .
Cl8 Cl7 C69 Cl9 -180(3) 3_755 .
Cl8 Cl7 C69 Cl9 140(4) . .
Cl6 Cl9 C69 Cl8 -153(5) . .
Cl7 Cl9 C69 Cl8 53(4) . .
Cl7 Cl9 C69 Cl6 -154(2) . .
Cl6 Cl9 C69 Cl7 154(2) . .
