#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/29/4112984.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_4112984
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 H3 Cl5 Cu2 F42 N6 O3 '
_chemical_formula_sum            'C69 H3 Cl5 Cu2 F42 N6 O3'
_chemical_formula_weight         2066.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2004-08-11
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                86.66(4)
_cell_angle_beta                 74.89(4)
_cell_angle_gamma                84.63(4)
_cell_formula_units_Z            2
_cell_length_a                   13.964(6)
_cell_length_b                   16.264(7)
_cell_length_c                   16.295(8)
_cell_measurement_reflns_used    29340
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3555(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9669
_diffrn_measured_fraction_theta_max 0.9669
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33052
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.70
_refine_diff_density_min         -3.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         19442
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                19442
_reflns_number_total             33052
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja046102xsi20040813_103721.cif
_cod_data_source_block           '_F-6-Cu-2-1_______________'
_cod_original_formula_sum        'C69 H3 Cl5 Cu2 F42 N6 O3 '
_cod_database_code               4112984
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Cu(1) Cu 0.59185(4) 0.18874(3) 0.79556(4) 0.0155(1) Uani 1.00 1 d .
Cu(2) Cu 0.76334(4) 0.34752(3) 0.65505(4) 0.0164(2) Uani 1.00 1 d .
Cl(1) Cl 0.52258(9) 0.34273(8) 0.68181(9) 0.0323(4) Uani 1.00 1 d .
Cl(2) Cl 0.4063(1) 0.23623(8) 0.6107(1) 0.0379(4) Uani 1.00 1 d .
Cl(3) Cl 0.9908(3) 0.5601(3) 0.3907(3) 0.195(2) Uiso 1.00 1 d .
Cl(4) Cl 0.8992(4) 0.6999(3) 0.2967(4) 0.111(2) Uiso 0.50 1 d P
Cl(5) Cl 0.2394(7) 0.9921(6) 0.0263(7) 0.442(5) Uiso 1.00 1 d .
Cl(6) Cl 0.5000 1.0000 0.0000 0.67(1) Uiso 1.00 2 d S
F(1) F 0.5624(2) 0.4256(2) 1.0070(2) 0.0229(7) Uani 1.00 1 d .
F(2) F 0.3546(2) 0.4217(2) 0.9923(2) 0.0234(7) Uani 1.00 1 d .
F(3) F 0.1961(2) 0.1661(2) 0.8548(2) 0.042(1) Uani 1.00 1 d .
F(4) F 0.2920(2) 0.0183(2) 0.7647(2) 0.0362(9) Uani 1.00 1 d .
F(5) F 0.6878(2) -0.0847(2) 0.6147(2) 0.0333(9) Uani 1.00 1 d .
F(6) F 0.8727(2) -0.0058(2) 0.5777(2) 0.0272(8) Uani 1.00 1 d .
F(7) F 0.8715(2) 0.1018(2) 0.4458(2) 0.0352(9) Uani 1.00 1 d .
F(8) F 0.7937(2) 0.2317(2) 0.3431(2) 0.0307(8) Uani 1.00 1 d .
F(9) F 0.6612(2) 0.5728(2) 0.4308(2) 0.0293(8) Uani 1.00 1 d .
F(10) F 0.6727(2) 0.6644(2) 0.5766(2) 0.0321(9) Uani 1.00 1 d .
F(11) F 0.8161(2) 0.5623(2) 0.8638(2) 0.0239(8) Uani 1.00 1 d .
F(12) F 0.7831(2) 0.4128(2) 0.9700(2) 0.0252(8) Uani 1.00 1 d .
F(13) F 0.2740(2) 0.3860(2) 0.7771(2) 0.049(1) Uani 1.00 1 d .
F(14) F 0.0874(2) 0.4605(2) 0.8247(3) 0.062(1) Uani 1.00 1 d .
F(15) F -0.0321(2) 0.4260(2) 0.9810(3) 0.064(1) Uani 1.00 1 d .
F(16) F 0.0361(2) 0.3179(3) 1.0892(3) 0.070(1) Uani 1.00 1 d .
F(17) F 0.2205(2) 0.2405(3) 1.0416(2) 0.060(1) Uani 1.00 1 d .
F(18) F 0.5362(2) -0.1247(2) 0.7929(2) 0.0343(9) Uani 1.00 1 d .
F(19) F 0.4941(2) -0.2658(2) 0.7319(2) 0.0325(9) Uani 1.00 1 d .
F(20) F 0.4216(2) -0.2565(2) 0.5923(2) 0.0340(9) Uani 1.00 1 d .
F(21) F 0.3871(2) -0.1079(2) 0.5155(2) 0.0303(9) Uani 1.00 1 d .
F(22) F 0.4352(2) 0.0317(2) 0.5740(2) 0.0245(8) Uani 1.00 1 d .
F(23) F 0.8991(2) 0.0406(2) 0.7429(2) 0.051(1) Uani 1.00 1 d .
F(24) F 1.0882(3) -0.0161(3) 0.7284(3) 0.081(2) Uani 1.00 1 d .
F(25) F 1.2388(2) 0.0542(3) 0.6112(3) 0.088(2) Uani 1.00 1 d .
F(26) F 1.1957(2) 0.1863(3) 0.5120(2) 0.057(1) Uani 1.00 1 d .
F(27) F 1.0075(2) 0.2392(2) 0.5221(2) 0.044(1) Uani 1.00 1 d .
F(28) F 0.8788(2) 0.3813(2) 0.2962(2) 0.0322(8) Uani 1.00 1 d .
F(29) F 0.8318(2) 0.3953(2) 0.1451(2) 0.0410(9) Uani 1.00 1 d .
F(30) F 0.6406(2) 0.4358(2) 0.1394(2) 0.043(1) Uani 1.00 1 d .
F(31) F 0.4948(2) 0.4569(2) 0.2847(2) 0.0318(9) Uani 1.00 1 d .
F(32) F 0.5392(2) 0.4373(2) 0.4364(2) 0.0258(8) Uani 1.00 1 d .
F(33) F 0.8877(2) 0.6522(2) 0.6109(2) 0.042(1) Uani 1.00 1 d .
F(34) F 0.8914(3) 0.8088(2) 0.6574(2) 0.052(1) Uani 1.00 1 d .
F(35) F 0.7569(3) 0.8679(2) 0.7977(2) 0.045(1) Uani 1.00 1 d .
F(36) F 0.6156(2) 0.7703(2) 0.8911(2) 0.0320(8) Uani 1.00 1 d .
F(37) F 0.6068(2) 0.6180(2) 0.8414(2) 0.0273(8) Uani 1.00 1 d .
F(38) F 0.6038(2) 0.2544(2) 1.0701(2) 0.0332(9) Uani 1.00 1 d .
F(39) F 0.7059(2) 0.1993(2) 1.1819(2) 0.051(1) Uani 1.00 1 d .
F(40) F 0.9061(2) 0.1643(3) 1.1319(2) 0.059(1) Uani 1.00 1 d .
F(41) F 1.0036(2) 0.1848(2) 0.9644(2) 0.051(1) Uani 1.00 1 d .
F(42) F 0.9027(2) 0.2397(2) 0.8508(2) 0.0334(9) Uani 1.00 1 d .
O(1) O 0.7096(2) 0.2169(2) 0.8296(2) 0.0162(8) Uani 1.00 1 d .
O(2) O 0.8170(2) 0.2390(2) 0.6930(2) 0.0153(8) Uani 1.00 1 d .
O(3) O 1.025(1) 0.994(1) 0.052(1) 0.40(1) Uiso 1.00 1 d .
N(1) N 0.5303(3) 0.2679(2) 0.8801(2) 0.017(1) Uani 1.00 1 d .
N(2) N 0.4608(3) 0.1569(2) 0.7952(3) 0.018(1) Uani 1.00 1 d .
N(3) N 0.6656(3) 0.1163(2) 0.7022(2) 0.015(1) Uani 1.00 1 d .
N(4) N 0.7760(3) 0.2855(2) 0.5560(2) 0.016(1) Uani 1.00 1 d .
N(5) N 0.7464(3) 0.4490(2) 0.5901(2) 0.019(1) Uani 1.00 1 d .
N(6) N 0.7344(3) 0.3978(2) 0.7669(2) 0.017(1) Uani 1.00 1 d .
C(1) C 0.5874(3) 0.3070(3) 0.9144(3) 0.016(1) Uani 1.00 1 d .
C(2) C 0.5292(3) 0.3740(3) 0.9624(3) 0.017(1) Uani 1.00 1 d .
C(3) C 0.4341(3) 0.3720(3) 0.9560(3) 0.016(1) Uani 1.00 1 d .
C(4) C 0.4324(3) 0.3041(3) 0.9045(3) 0.018(1) Uani 1.00 1 d .
C(5) C 0.3562(3) 0.2708(3) 0.8813(3) 0.020(1) Uani 1.00 1 d .
C(6) C 0.3704(3) 0.1978(3) 0.8343(3) 0.022(1) Uani 1.00 1 d .
C(7) C 0.2939(3) 0.1490(3) 0.8242(3) 0.026(1) Uani 1.00 1 d .
C(8) C 0.3385(4) 0.0809(3) 0.7823(3) 0.025(1) Uani 1.00 1 d .
C(9) C 0.4436(3) 0.0871(3) 0.7624(3) 0.019(1) Uani 1.00 1 d .
C(10) C 0.5198(3) 0.0321(3) 0.7147(3) 0.019(1) Uani 1.00 1 d .
C(11) C 0.6209(3) 0.0445(3) 0.6896(3) 0.018(1) Uani 1.00 1 d .
C(12) C 0.6982(4) -0.0106(3) 0.6394(3) 0.023(1) Uani 1.00 1 d .
C(13) C 0.7831(3) 0.0270(3) 0.6228(3) 0.020(1) Uani 1.00 1 d .
C(14) C 0.7633(3) 0.1059(3) 0.6604(3) 0.016(1) Uani 1.00 1 d .
C(15) C 0.8367(3) 0.1722(3) 0.6373(3) 0.017(1) Uani 1.00 1 d .
C(16) C 0.8190(3) 0.2083(3) 0.5534(3) 0.019(1) Uani 1.00 1 d .
C(17) C 0.8315(4) 0.1773(3) 0.4719(3) 0.023(1) Uani 1.00 1 d .
C(18) C 0.7947(4) 0.2382(3) 0.4242(3) 0.022(1) Uani 1.00 1 d .
C(19) C 0.7626(3) 0.3091(3) 0.4751(3) 0.018(1) Uani 1.00 1 d .
C(20) C 0.7330(3) 0.3904(3) 0.4563(3) 0.021(1) Uani 1.00 1 d .
C(21) C 0.7222(3) 0.4548(3) 0.5126(3) 0.020(1) Uani 1.00 1 d .
C(22) C 0.6910(3) 0.5409(3) 0.4993(3) 0.021(1) Uani 1.00 1 d .
C(23) C 0.6977(4) 0.5832(3) 0.5652(3) 0.022(1) Uani 1.00 1 d .
C(24) C 0.7308(3) 0.5265(3) 0.6234(3) 0.019(1) Uani 1.00 1 d .
C(25) C 0.7480(3) 0.5418(3) 0.7024(3) 0.020(1) Uani 1.00 1 d .
C(26) C 0.7583(3) 0.4809(3) 0.7655(3) 0.017(1) Uani 1.00 1 d .
C(27) C 0.7840(3) 0.4932(3) 0.8417(3) 0.018(1) Uani 1.00 1 d .
C(28) C 0.7726(3) 0.4228(3) 0.8898(3) 0.017(1) Uani 1.00 1 d .
C(29) C 0.7415(3) 0.3631(3) 0.8440(3) 0.016(1) Uani 1.00 1 d .
C(30) C 0.6990(3) 0.2821(3) 0.8850(3) 0.017(1) Uani 1.00 1 d .
C(31) C 0.2521(3) 0.3129(3) 0.9086(3) 0.024(1) Uani 1.00 1 d .
C(32) C 0.2168(4) 0.3688(3) 0.8549(4) 0.032(2) Uani 1.00 1 d .
C(33) C 0.1210(4) 0.4069(3) 0.8789(5) 0.040(2) Uani 1.00 1 d .
C(34) C 0.0623(4) 0.3896(4) 0.9575(5) 0.044(2) Uani 1.00 1 d .
C(35) C 0.0944(4) 0.3358(4) 1.0136(4) 0.045(2) Uani 1.00 1 d .
C(36) C 0.1898(4) 0.2973(4) 0.9876(4) 0.036(2) Uani 1.00 1 d .
C(37) C 0.4882(3) -0.0436(3) 0.6841(3) 0.020(1) Uani 1.00 1 d .
C(38) C 0.5000(3) -0.1197(3) 0.7236(3) 0.022(1) Uani 1.00 1 d .
C(39) C 0.4797(4) -0.1911(3) 0.6935(3) 0.023(1) Uani 1.00 1 d .
C(40) C 0.4427(3) -0.1866(3) 0.6224(3) 0.023(1) Uani 1.00 1 d .
C(41) C 0.4250(3) -0.1118(3) 0.5834(3) 0.022(1) Uani 1.00 1 d .
C(42) C 0.4498(3) -0.0411(3) 0.6135(3) 0.019(1) Uani 1.00 1 d .
C(43) C 0.9446(3) 0.1378(3) 0.6290(3) 0.022(1) Uani 1.00 1 d .
C(44) C 0.9704(4) 0.0761(4) 0.6837(4) 0.034(2) Uani 1.00 1 d .
C(45) C 1.0696(5) 0.0461(4) 0.6766(4) 0.050(2) Uani 1.00 1 d .
C(46) C 1.1433(4) 0.0829(4) 0.6175(4) 0.048(2) Uani 1.00 1 d .
C(47) C 1.1219(4) 0.1461(4) 0.5669(4) 0.039(2) Uani 1.00 1 d .
C(48) C 1.0228(3) 0.1735(3) 0.5726(4) 0.026(1) Uani 1.00 1 d .
C(49) C 0.7105(3) 0.4084(3) 0.3709(3) 0.019(1) Uani 1.00 1 d .
C(50) C 0.7833(4) 0.3997(3) 0.2960(3) 0.023(1) Uani 1.00 1 d .
C(51) C 0.7605(4) 0.4071(3) 0.2170(3) 0.028(1) Uani 1.00 1 d .
C(52) C 0.6638(4) 0.4271(3) 0.2138(3) 0.029(1) Uani 1.00 1 d .
C(53) C 0.5896(4) 0.4381(3) 0.2884(3) 0.023(1) Uani 1.00 1 d .
C(54) C 0.6139(3) 0.4287(3) 0.3652(3) 0.021(1) Uani 1.00 1 d .
C(55) C 0.7480(4) 0.6300(3) 0.7249(3) 0.022(1) Uani 1.00 1 d .
C(56) C 0.8184(4) 0.6805(3) 0.6802(3) 0.029(1) Uani 1.00 1 d .
C(57) C 0.8215(4) 0.7607(3) 0.7028(4) 0.034(2) Uani 1.00 1 d .
C(58) C 0.7542(4) 0.7903(3) 0.7743(4) 0.031(2) Uani 1.00 1 d .
C(59) C 0.6816(4) 0.7410(3) 0.8202(3) 0.028(1) Uani 1.00 1 d .
C(60) C 0.6784(4) 0.6627(3) 0.7954(3) 0.022(1) Uani 1.00 1 d .
C(61) C 0.7492(3) 0.2503(3) 0.9559(3) 0.016(1) Uani 1.00 1 d .
C(62) C 0.7020(3) 0.2385(3) 1.0411(3) 0.022(1) Uani 1.00 1 d .
C(63) C 0.7547(4) 0.2095(3) 1.0992(3) 0.031(2) Uani 1.00 1 d .
C(64) C 0.8553(4) 0.1922(4) 1.0744(4) 0.036(2) Uani 1.00 1 d .
C(65) C 0.9043(4) 0.2019(3) 0.9907(4) 0.031(2) Uani 1.00 1 d .
C(66) C 0.8530(3) 0.2304(3) 0.9321(3) 0.023(1) Uani 1.00 1 d .
C(67) C 0.5178(4) 0.2854(4) 0.5939(4) 0.036(2) Uani 1.00 1 d .
C(68) C 0.891(1) 0.6222(8) 0.3704(9) 0.065(4) Uiso 0.50 1 d P
C(69) C 0.9903(6) 0.6522(5) 0.3013(6) 0.017(2) Uiso 0.50 1 d P
C(70) C 0.3751(8) 0.9682(8) 0.0502(9) 0.159(5) Uiso 1.00 1 d .
H(1) H 0.773 0.223 0.762 0.04 Uiso 1.00 1 c .
H(2) H 0.5235 0.3220 0.5455 0.044 Uiso 1.00 1 c R
H(3) H 0.5722 0.2443 0.5835 0.044 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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
N(1) Cu(1) O(1) 80.2(1)
N(2) Cu(1) O(1) 164.4(1)
N(3) Cu(1) O(1) 96.0(1)
Cu(1) O(1) C(30) 118.6(2)
N(2) Cu(1) N(1) 89.7(2)
N(3) Cu(1) N(1) 173.6(1)
Cu(1) N(1) C(1) 118.5(3)
Cu(1) N(1) C(4) 131.0(3)
N(3) Cu(1) N(2) 95.1(2)
Cu(1) N(2) C(6) 126.1(3)
Cu(1) N(2) C(9) 125.0(3)
Cu(1) N(3) C(11) 117.7(3)
Cu(1) N(3) C(14) 132.4(3)
N(4) Cu(2) O(2) 80.1(1)
N(5) Cu(2) O(2) 162.8(1)
N(6) Cu(2) O(2) 95.3(1)
Cu(2) O(2) C(15) 119.0(3)
N(5) Cu(2) N(4) 89.8(2)
N(6) Cu(2) N(4) 170.3(2)
Cu(2) N(4) C(16) 118.7(3)
Cu(2) N(4) C(19) 131.8(3)
N(6) Cu(2) N(5) 96.6(2)
Cu(2) N(5) C(21) 125.5(3)
Cu(2) N(5) C(24) 124.1(3)
Cu(2) N(6) C(26) 115.5(3)
Cu(2) N(6) C(29) 129.9(3)
Cl(1) C(67) Cl(2) 113.1(3)
Cl(3) C(68) Cl(4) 125.6(8)
Cl(3) C(68) C(69) 74.1(6)
C(69) Cl(3) C(68) 50.7(5)
Cl(3) C(69) Cl(4) 121.1(5)
Cl(3) C(69) C(68) 55.2(6)
Cl(4) C(68) C(69) 51.6(5)
C(69) Cl(4) C(68) 62.4(6)
Cl(4) C(69) C(68) 66.0(6)
Cl(5) C(70) Cl(6) 134.8(8)
F(1) C(2) C(1) 125.7(4)
F(1) C(2) C(3) 127.3(4)
F(2) C(3) C(4) 124.7(4)
F(2) C(3) C(2) 127.5(4)
F(3) C(7) C(6) 125.8(4)
F(3) C(7) C(8) 126.1(5)
F(4) C(8) C(9) 126.7(4)
F(4) C(8) C(7) 125.7(4)
F(5) C(12) C(11) 126.6(4)
F(5) C(12) C(13) 126.2(4)
F(6) C(13) C(14) 126.1(4)
F(6) C(13) C(12) 124.8(4)
F(7) C(17) C(16) 126.6(4)
F(7) C(17) C(18) 126.1(5)
F(8) C(18) C(19) 127.1(4)
F(8) C(18) C(17) 124.8(4)
F(9) C(22) C(21) 125.2(4)
F(9) C(22) C(23) 125.9(4)
F(10) C(23) C(24) 125.8(5)
F(10) C(23) C(22) 126.3(5)
F(11) C(27) C(26) 127.0(4)
F(11) C(27) C(28) 124.7(5)
F(12) C(28) C(29) 126.1(4)
F(12) C(28) C(27) 125.4(5)
F(13) C(32) C(31) 120.2(4)
F(13) C(32) C(33) 118.7(5)
F(14) C(33) C(32) 120.1(5)
F(14) C(33) C(34) 120.7(5)
F(15) C(34) C(33) 119.5(6)
F(15) C(34) C(35) 118.5(5)
F(16) C(35) C(36) 120.6(6)
F(16) C(35) C(34) 121.6(5)
F(17) C(36) C(31) 119.5(4)
F(17) C(36) C(35) 118.0(5)
F(18) C(38) C(37) 119.0(5)
F(18) C(38) C(39) 118.5(4)
F(19) C(39) C(38) 121.7(5)
F(19) C(39) C(40) 119.4(4)
F(20) C(40) C(39) 119.5(4)
F(20) C(40) C(41) 119.7(5)
F(21) C(41) C(42) 120.7(4)
F(21) C(41) C(40) 120.3(5)
F(22) C(42) C(37) 119.3(4)
F(22) C(42) C(41) 119.0(5)
F(23) C(44) C(43) 119.9(4)
F(23) C(44) C(45) 118.0(5)
F(24) C(45) C(44) 118.6(5)
F(24) C(45) C(46) 122.7(6)
F(25) C(46) C(45) 118.5(6)
F(25) C(46) C(47) 120.3(5)
F(26) C(47) C(46) 121.1(5)
F(26) C(47) C(48) 119.3(5)
F(27) C(48) C(43) 121.6(4)
F(27) C(48) C(47) 116.0(4)
F(28) C(50) C(49) 120.9(5)
F(28) C(50) C(51) 117.4(4)
F(29) C(51) C(50) 120.7(4)
F(29) C(51) C(52) 119.8(5)
F(30) C(52) C(51) 120.5(4)
F(30) C(52) C(53) 119.6(5)
F(31) C(53) C(54) 121.1(4)
F(31) C(53) C(52) 119.5(5)
F(32) C(54) C(49) 120.1(5)
F(32) C(54) C(53) 117.6(4)
F(33) C(56) C(55) 119.7(4)
F(33) C(56) C(57) 117.8(4)
F(34) C(57) C(56) 121.0(4)
F(34) C(57) C(58) 119.8(5)
F(35) C(58) C(59) 120.4(4)
F(35) C(58) C(57) 120.0(5)
F(36) C(59) C(60) 120.4(4)
F(36) C(59) C(58) 119.5(5)
F(37) C(60) C(55) 120.8(4)
F(37) C(60) C(59) 117.7(4)
F(38) C(62) C(61) 121.3(4)
F(38) C(62) C(63) 117.6(4)
F(39) C(63) C(62) 119.3(4)
F(39) C(63) C(64) 119.7(5)
F(40) C(64) C(63) 120.4(5)
F(40) C(64) C(65) 120.1(4)
F(41) C(65) C(66) 119.0(4)
F(41) C(65) C(64) 120.8(5)
F(42) C(66) C(61) 119.4(4)
F(42) C(66) C(65) 119.0(4)
O(1) C(30) C(1) 106.2(4)
O(1) C(30) C(29) 115.8(3)
O(1) C(30) C(61) 107.0(4)
O(2) C(15) C(14) 115.5(3)
O(2) C(15) C(16) 105.9(4)
O(2) C(15) C(43) 107.3(4)
C(4) N(1) C(1) 109.5(4)
N(1) C(1) C(30) 115.9(4)
N(1) C(1) C(2) 109.3(4)
N(1) C(4) C(5) 120.9(4)
N(1) C(4) C(3) 106.4(4)
N(2) C(6) C(5) 126.3(4)
C(9) N(2) C(6) 108.7(4)
N(2) C(6) C(7) 107.1(4)
N(2) C(9) C(10) 123.7(4)
N(2) C(9) C(8) 108.7(4)
N(3) C(11) C(10) 126.6(4)
C(14) N(3) C(11) 107.1(3)
N(3) C(11) C(12) 107.4(4)
N(3) C(14) C(15) 126.9(4)
N(3) C(14) C(13) 109.1(4)
N(4) C(16) C(15) 115.5(4)
C(19) N(4) C(16) 108.7(4)
N(4) C(16) C(17) 109.7(4)
N(4) C(19) C(20) 120.7(4)
N(4) C(19) C(18) 106.2(4)
N(5) C(21) C(20) 126.2(4)
C(24) N(5) C(21) 108.4(4)
N(5) C(21) C(22) 106.2(4)
N(5) C(24) C(25) 122.6(4)
N(5) C(24) C(23) 108.6(4)
N(6) C(26) C(25) 125.3(5)
C(29) N(6) C(26) 106.6(4)
N(6) C(26) C(27) 107.9(4)
N(6) C(29) C(30) 126.3(4)
N(6) C(29) C(28) 108.7(4)
C(30) C(1) C(2) 134.0(4)
C(1) C(2) C(3) 107.0(4)
C(1) C(30) C(29) 102.6(3)
C(1) C(30) C(61) 115.5(4)
C(2) C(3) C(4) 107.7(4)
C(3) C(4) C(5) 132.6(4)
C(4) C(5) C(6) 123.1(4)
C(4) C(5) C(31) 118.7(4)
C(31) C(5) C(6) 118.2(4)
C(5) C(6) C(7) 126.4(4)
C(5) C(31) C(32) 120.6(4)
C(5) C(31) C(36) 121.8(5)
C(6) C(7) C(8) 107.9(4)
C(7) C(8) C(9) 107.5(5)
C(8) C(9) C(10) 127.6(5)
C(9) C(10) C(11) 125.7(4)
C(9) C(10) C(37) 117.0(4)
C(37) C(10) C(11) 117.2(4)
C(10) C(11) C(12) 125.7(5)
C(10) C(37) C(38) 120.8(5)
C(10) C(37) C(42) 122.0(4)
C(11) C(12) C(13) 107.2(4)
C(12) C(13) C(14) 109.1(4)
C(13) C(14) C(15) 122.5(3)
C(14) C(15) C(16) 102.1(4)
C(14) C(15) C(43) 113.1(4)
C(15) C(16) C(17) 134.7(4)
C(43) C(15) C(16) 112.8(3)
C(15) C(43) C(44) 122.4(4)
C(15) C(43) C(48) 121.2(4)
C(16) C(17) C(18) 107.3(4)
C(17) C(18) C(19) 108.0(4)
C(18) C(19) C(20) 132.8(5)
C(19) C(20) C(21) 123.4(5)
C(19) C(20) C(49) 117.0(4)
C(49) C(20) C(21) 119.6(4)
C(20) C(21) C(22) 127.5(5)
C(20) C(49) C(50) 121.7(4)
C(20) C(49) C(54) 120.8(4)
C(21) C(22) C(23) 108.9(4)
C(22) C(23) C(24) 107.8(4)
C(23) C(24) C(25) 128.8(4)
C(24) C(25) C(26) 125.2(4)
C(24) C(25) C(55) 118.1(4)
C(55) C(25) C(26) 116.5(4)
C(25) C(26) C(27) 126.5(4)
C(25) C(55) C(56) 122.1(4)
C(25) C(55) C(60) 120.7(4)
C(26) C(27) C(28) 108.2(4)
C(27) C(28) C(29) 108.4(4)
C(28) C(29) C(30) 123.4(4)
C(29) C(30) C(61) 110.1(4)
C(30) C(61) C(62) 126.2(4)
C(30) C(61) C(66) 117.3(4)
C(36) C(31) C(32) 117.6(4)
C(31) C(32) C(33) 121.0(5)
C(31) C(36) C(35) 122.4(5)
C(32) C(33) C(34) 119.2(6)
C(33) C(34) C(35) 122.0(5)
C(34) C(35) C(36) 117.7(5)
C(42) C(37) C(38) 117.1(5)
C(37) C(38) C(39) 122.5(5)
C(37) C(42) C(41) 121.7(4)
C(38) C(39) C(40) 118.9(4)
C(39) C(40) C(41) 120.7(5)
C(40) C(41) C(42) 119.0(5)
C(43) C(44) C(45) 122.0(5)
C(48) C(43) C(44) 116.0(4)
C(43) C(48) C(47) 122.4(5)
C(44) C(45) C(46) 118.6(6)
C(45) C(46) C(47) 121.2(5)
C(46) C(47) C(48) 119.6(5)
C(49) C(50) C(51) 121.6(5)
C(54) C(49) C(50) 117.3(5)
C(49) C(54) C(53) 122.3(4)
C(50) C(51) C(52) 119.4(4)
C(51) C(52) C(53) 119.9(5)
C(52) C(53) C(54) 119.4(5)
C(60) C(55) C(56) 117.1(4)
C(55) C(56) C(57) 122.4(4)
C(55) C(60) C(59) 121.5(4)
C(56) C(57) C(58) 119.2(5)
C(57) C(58) C(59) 119.6(5)
C(58) C(59) C(60) 120.1(4)
C(66) C(61) C(62) 116.5(4)
C(61) C(62) C(63) 121.1(4)
C(61) C(66) C(65) 121.6(4)
C(62) C(63) C(64) 121.0(5)
C(63) C(64) C(65) 119.5(5)
C(64) C(65) C(66) 120.2(4)
Cu(1) O(1) H(1) 103
Cu(2) O(2) H(1) 109
Cl(1) C(67) H(3) 108.6
Cl(1) C(67) H(2) 108.5
Cl(2) C(67) H(3) 108.6
Cl(2) C(67) H(2) 108.7
H(1) O(1) C(30) 115
O(1) H(1) O(2) 165
H(1) O(2) C(15) 114
H(3) C(67) H(2) 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu(1) O(1) 1.967(4)
Cu(1) N(1) 1.917(4)
Cu(1) N(2) 1.950(4)
Cu(1) N(3) 1.982(4)
Cu(2) O(2) 1.981(3)
Cu(2) N(4) 1.913(4)
Cu(2) N(5) 1.938(4)
Cu(2) N(6) 1.971(4)
Cl(1) C(67) 1.774(6)
Cl(2) C(67) 1.766(6)
Cl(3) C(68) 1.73(1)
Cl(3) C(69) 2.03(1)
Cl(4) C(68) 1.68(1)
Cl(4) C(69) 1.44(1)
Cl(5) C(70) 2.03(2)
Cl(6) C(70) 1.83(1)
F(1) C(2) 1.330(6)
F(2) C(3) 1.335(5)
F(3) C(7) 1.334(5)
F(4) C(8) 1.340(6)
F(5) C(12) 1.325(6)
F(6) C(13) 1.353(5)
F(7) C(17) 1.345(5)
F(8) C(18) 1.336(6)
F(9) C(22) 1.350(6)
F(10) C(23) 1.345(5)
F(11) C(27) 1.349(6)
F(12) C(28) 1.351(6)
F(13) C(32) 1.341(6)
F(14) C(33) 1.346(8)
F(15) C(34) 1.360(6)
F(16) C(35) 1.320(7)
F(17) C(36) 1.356(7)
F(18) C(38) 1.347(6)
F(19) C(39) 1.357(5)
F(20) C(40) 1.350(6)
F(21) C(41) 1.342(7)
F(22) C(42) 1.339(5)
F(23) C(44) 1.341(6)
F(24) C(45) 1.329(8)
F(25) C(46) 1.350(7)
F(26) C(47) 1.367(6)
F(27) C(48) 1.347(6)
F(28) C(50) 1.341(6)
F(29) C(51) 1.336(5)
F(30) C(52) 1.330(7)
F(31) C(53) 1.347(6)
F(32) C(54) 1.347(5)
F(33) C(56) 1.354(5)
F(34) C(57) 1.346(6)
F(35) C(58) 1.346(6)
F(36) C(59) 1.355(5)
F(37) C(60) 1.331(5)
F(38) C(62) 1.334(5)
F(39) C(63) 1.351(6)
F(40) C(64) 1.351(7)
F(41) C(65) 1.348(5)
F(42) C(66) 1.333(5)
O(1) C(30) 1.405(6)
O(2) C(15) 1.418(6)
N(1) C(1) 1.313(7)
N(1) C(4) 1.402(5)
N(2) C(6) 1.383(5)
N(2) C(9) 1.350(6)
N(3) C(11) 1.423(6)
N(3) C(14) 1.356(5)
N(4) C(16) 1.339(6)
N(4) C(19) 1.406(6)
N(5) C(21) 1.386(7)
N(5) C(24) 1.376(6)
N(6) C(26) 1.419(6)
N(6) C(29) 1.371(6)
C(1) C(2) 1.436(6)
C(1) C(30) 1.529(6)
C(2) C(3) 1.362(7)
C(3) C(4) 1.431(7)
C(4) C(5) 1.381(7)
C(5) C(6) 1.421(7)
C(5) C(31) 1.514(6)
C(6) C(7) 1.437(7)
C(7) C(8) 1.348(7)
C(8) C(9) 1.430(6)
C(9) C(10) 1.418(6)
C(10) C(11) 1.394(6)
C(10) C(37) 1.498(7)
C(11) C(12) 1.442(6)
C(12) C(13) 1.342(7)
C(13) C(14) 1.426(6)
C(14) C(15) 1.520(6)
C(15) C(16) 1.526(7)
C(15) C(43) 1.532(6)
C(16) C(17) 1.409(7)
C(17) C(18) 1.369(7)
C(18) C(19) 1.429(7)
C(19) C(20) 1.389(7)
C(20) C(21) 1.403(7)
C(20) C(49) 1.512(7)
C(21) C(22) 1.449(6)
C(22) C(23) 1.336(7)
C(23) C(24) 1.419(7)
C(24) C(25) 1.410(7)
C(25) C(26) 1.410(7)
C(25) C(55) 1.502(7)
C(26) C(27) 1.409(7)
C(27) C(28) 1.348(6)
C(28) C(29) 1.422(7)
C(29) C(30) 1.539(6)
C(30) C(61) 1.542(7)
C(31) C(32) 1.372(8)
C(31) C(36) 1.377(7)
C(32) C(33) 1.388(7)
C(33) C(34) 1.359(9)
C(34) C(35) 1.36(1)
C(35) C(36) 1.388(7)
C(37) C(38) 1.378(7)
C(37) C(42) 1.387(8)
C(38) C(39) 1.367(7)
C(39) C(40) 1.382(8)
C(40) C(41) 1.371(7)
C(41) C(42) 1.383(7)
C(43) C(44) 1.389(8)
C(43) C(48) 1.380(6)
C(44) C(45) 1.402(8)
C(45) C(46) 1.370(8)
C(46) C(47) 1.342(9)
C(47) C(48) 1.394(7)
C(49) C(50) 1.373(6)
C(49) C(54) 1.385(7)
C(50) C(51) 1.400(8)
C(51) C(52) 1.374(8)
C(52) C(53) 1.385(6)
C(53) C(54) 1.376(8)
C(55) C(56) 1.371(7)
C(55) C(60) 1.391(6)
C(56) C(57) 1.384(8)
C(57) C(58) 1.371(7)
C(58) C(59) 1.385(7)
C(59) C(60) 1.368(7)
C(61) C(62) 1.383(6)
C(61) C(66) 1.410(6)
C(62) C(63) 1.381(8)
C(63) C(64) 1.363(7)
C(64) C(65) 1.365(7)
C(65) C(66) 1.373(8)
C(68) C(69) 1.63(1)
O(1) H(1) 1.22
O(2) H(1) 1.16
C(67) H(2) 0.9500
C(67) H(3) 0.9500
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
N(1) Cu(1) O(1) C(30) -7.6(3)
N(2) Cu(1) O(1) C(30) -57.6(5)
N(3) Cu(1) O(1) C(30) 167.3(3)
O(1) Cu(1) N(1) C(1) 5.2(3)
O(1) Cu(1) N(1) C(4) 173.1(4)
N(2) Cu(1) N(1) C(1) 173.3(3)
N(2) Cu(1) N(1) C(4) -18.9(4)
O(1) Cu(1) N(2) C(6) 59.3(6)
O(1) Cu(1) N(2) C(9) -114.7(5)
N(1) Cu(1) N(2) C(6) 10.3(4)
N(1) Cu(1) N(2) C(9) -163.7(4)
N(3) Cu(1) N(2) C(6) -165.5(4)
N(3) Cu(1) N(2) C(9) 20.5(4)
O(1) Cu(1) N(3) C(11) 142.9(3)
O(1) Cu(1) N(3) C(14) -15.2(4)
N(2) Cu(1) N(3) C(11) -26.1(3)
N(2) Cu(1) N(3) C(14) 175.8(4)
N(4) Cu(2) O(2) C(15) -0.9(3)
N(5) Cu(2) O(2) C(15) -55.8(5)
N(6) Cu(2) O(2) C(15) 170.6(3)
O(2) Cu(2) N(4) C(16) -5.7(3)
O(2) Cu(2) N(4) C(19) -173.8(4)
N(5) Cu(2) N(4) C(16) 160.3(3)
N(5) Cu(2) N(4) C(19) -7.8(4)
O(2) Cu(2) N(5) C(21) 70.7(6)
O(2) Cu(2) N(5) C(24) -127.2(4)
N(4) Cu(2) N(5) C(21) 17.0(3)
N(4) Cu(2) N(5) C(24) 179.1(3)
N(6) Cu(2) N(5) C(21) -155.8(3)
N(6) Cu(2) N(5) C(24) 6.3(4)
O(2) Cu(2) N(6) C(26) 138.7(3)
O(2) Cu(2) N(6) C(29) -5.6(4)
N(5) Cu(2) N(6) C(26) -28.9(3)
N(5) Cu(2) N(6) C(29) -173.2(4)
C(69) Cl(3) C(68) Cl(4) -2.6(7)
C(68) Cl(3) C(69) Cl(4) 2.9(6)
C(69) Cl(4) C(68) Cl(3) 3.2(9)
C(68) Cl(4) C(69) Cl(3) -2.6(5)
Cu(1) O(1) C(30) C(1) 7.8(4)
Cu(1) O(1) C(30) C(29) -105.2(4)
Cu(1) O(1) C(30) C(61) 131.7(3)
Cu(2) O(2) C(15) C(14) -106.2(4)
Cu(2) O(2) C(15) C(16) 5.9(4)
Cu(2) O(2) C(15) C(43) 126.7(3)
Cu(1) N(1) C(1) C(2) 168.6(3)
Cu(1) N(1) C(1) C(30) -2.3(5)
C(4) N(1) C(1) C(2) -1.7(5)
C(4) N(1) C(1) C(30) -172.6(4)
Cu(1) N(1) C(4) C(3) -166.9(3)
Cu(1) N(1) C(4) C(5) 15.7(7)
C(1) N(1) C(4) C(3) 1.8(5)
C(1) N(1) C(4) C(5) -175.7(4)
Cu(1) N(2) C(6) C(5) 0.6(7)
Cu(1) N(2) C(6) C(7) -174.9(4)
C(9) N(2) C(6) C(5) 175.5(5)
C(9) N(2) C(6) C(7) -0.1(4)
Cu(1) N(2) C(9) C(8) 173.6(4)
Cu(1) N(2) C(9) C(10) -7.9(7)
C(6) N(2) C(9) C(8) -1.3(5)
C(6) N(2) C(9) C(10) 177.2(4)
Cu(1) N(3) C(11) C(10) 23.0(7)
Cu(1) N(3) C(11) C(12) -161.9(3)
C(14) N(3) C(11) C(10) -173.7(5)
C(14) N(3) C(11) C(12) 1.4(5)
Cu(1) N(3) C(14) C(13) 158.1(4)
Cu(1) N(3) C(14) C(15) -35.6(7)
C(11) N(3) C(14) C(13) -1.7(5)
C(11) N(3) C(14) C(15) 164.6(5)
Cu(2) N(4) C(16) C(15) 10.8(5)
Cu(2) N(4) C(16) C(17) -173.1(3)
C(19) N(4) C(16) C(15) -178.6(3)
C(19) N(4) C(16) C(17) -2.4(5)
Cu(2) N(4) C(19) C(18) 172.8(3)
Cu(2) N(4) C(19) C(20) -1.4(6)
C(16) N(4) C(19) C(18) 3.8(5)
C(16) N(4) C(19) C(20) -170.4(4)
Cu(2) N(5) C(21) C(20) -19.3(6)
Cu(2) N(5) C(21) C(22) 164.8(3)
C(24) N(5) C(21) C(20) 176.2(4)
C(24) N(5) C(21) C(22) 0.3(4)
Cu(2) N(5) C(24) C(23) -165.8(3)
Cu(2) N(5) C(24) C(25) 14.9(6)
C(21) N(5) C(24) C(23) -1.1(5)
C(21) N(5) C(24) C(25) 179.6(4)
Cu(2) N(6) C(26) C(25) 36.4(5)
Cu(2) N(6) C(26) C(27) -149.5(3)
C(29) N(6) C(26) C(25) -171.5(4)
C(29) N(6) C(26) C(27) 2.6(4)
Cu(2) N(6) C(29) C(28) 144.9(4)
Cu(2) N(6) C(29) C(30) -49.2(6)
C(26) N(6) C(29) C(28) -1.8(4)
C(26) N(6) C(29) C(30) 164.2(4)
N(1) C(1) C(2) F(1) 178.6(4)
N(1) C(1) C(2) C(3) 1.0(5)
C(30) C(1) C(2) F(1) -12.9(8)
C(30) C(1) C(2) C(3) 169.6(5)
N(1) C(1) C(30) O(1) -3.5(5)
N(1) C(1) C(30) C(29) 118.4(4)
N(1) C(1) C(30) C(61) -121.9(5)
C(2) C(1) C(30) O(1) -171.5(5)
C(2) C(1) C(30) C(29) -49.6(7)
C(2) C(1) C(30) C(61) 70.1(7)
F(1) C(2) C(3) F(2) 0.7(8)
F(1) C(2) C(3) C(4) -177.4(5)
C(1) C(2) C(3) F(2) 178.2(4)
C(1) C(2) C(3) C(4) 0.1(4)
F(2) C(3) C(4) N(1) -179.3(4)
F(2) C(3) C(4) C(5) -2.3(8)
C(2) C(3) C(4) N(1) -1.1(5)
C(2) C(3) C(4) C(5) 175.9(5)
N(1) C(4) C(5) C(6) 1.9(7)
N(1) C(4) C(5) C(31) -179.3(4)
C(3) C(4) C(5) C(6) -174.8(5)
C(3) C(4) C(5) C(31) 4.1(8)
C(4) C(5) C(6) N(2) -9.8(8)
C(4) C(5) C(6) C(7) 164.9(5)
C(31) C(5) C(6) N(2) 171.4(4)
C(31) C(5) C(6) C(7) -13.9(7)
C(4) C(5) C(31) C(32) 95.3(6)
C(4) C(5) C(31) C(36) -84.4(6)
C(6) C(5) C(31) C(32) -85.8(6)
C(6) C(5) C(31) C(36) 94.5(7)
N(2) C(6) C(7) F(3) 178.3(5)
N(2) C(6) C(7) C(8) 1.5(6)
C(5) C(6) C(7) F(3) 2.8(9)
C(5) C(6) C(7) C(8) -174.0(5)
F(3) C(7) C(8) F(4) -0.3(8)
F(3) C(7) C(8) C(9) -179.0(5)
C(6) C(7) C(8) F(4) 176.4(5)
C(6) C(7) C(8) C(9) -2.3(6)
F(4) C(8) C(9) N(2) -176.4(5)
F(4) C(8) C(9) C(10) 5.1(9)
C(7) C(8) C(9) N(2) 2.3(6)
C(7) C(8) C(9) C(10) -176.2(5)
N(2) C(9) C(10) C(11) -5.0(8)
N(2) C(9) C(10) C(37) 179.0(5)
C(8) C(9) C(10) C(11) 173.3(5)
C(8) C(9) C(10) C(37) -2.8(8)
C(9) C(10) C(11) N(3) -4.3(8)
C(9) C(10) C(11) C(12) -178.5(5)
C(37) C(10) C(11) N(3) 171.8(4)
C(37) C(10) C(11) C(12) -2.5(7)
C(9) C(10) C(37) C(38) -103.9(5)
C(9) C(10) C(37) C(42) 78.7(5)
C(11) C(10) C(37) C(38) 79.7(6)
C(11) C(10) C(37) C(42) -97.7(5)
N(3) C(11) C(12) F(5) 179.1(5)
N(3) C(11) C(12) C(13) -0.5(6)
C(10) C(11) C(12) F(5) -5.8(9)
C(10) C(11) C(12) C(13) 174.6(5)
F(5) C(12) C(13) F(6) -0.2(7)
F(5) C(12) C(13) C(14) 179.9(4)
C(11) C(12) C(13) F(6) 179.4(5)
C(11) C(12) C(13) C(14) -0.5(6)
F(6) C(13) C(14) N(3) -178.5(5)
F(6) C(13) C(14) C(15) 14.5(8)
C(12) C(13) C(14) N(3) 1.4(6)
C(12) C(13) C(14) C(15) -165.6(5)
N(3) C(14) C(15) O(2) 29.2(7)
N(3) C(14) C(15) C(16) -85.1(6)
N(3) C(14) C(15) C(43) 153.4(5)
C(13) C(14) C(15) O(2) -166.1(4)
C(13) C(14) C(15) C(16) 79.5(5)
C(13) C(14) C(15) C(43) -42.0(6)
O(2) C(15) C(16) N(4) -10.2(5)
O(2) C(15) C(16) C(17) 174.9(5)
C(14) C(15) C(16) N(4) 111.0(4)
C(14) C(15) C(16) C(17) -63.9(6)
C(43) C(15) C(16) N(4) -127.3(4)
C(43) C(15) C(16) C(17) 57.8(7)
O(2) C(15) C(43) C(44) 89.3(6)
O(2) C(15) C(43) C(48) -83.1(6)
C(14) C(15) C(43) C(44) -39.2(7)
C(14) C(15) C(43) C(48) 148.4(5)
C(16) C(15) C(43) C(44) -154.5(5)
C(16) C(15) C(43) C(48) 33.1(7)
N(4) C(16) C(17) F(7) -179.5(4)
N(4) C(16) C(17) C(18) 0.0(5)
C(15) C(16) C(17) F(7) -4.4(9)
C(15) C(16) C(17) C(18) 175.1(5)
F(7) C(17) C(18) F(8) -0.4(8)
F(7) C(17) C(18) C(19) -178.1(5)
C(16) C(17) C(18) F(8) 180.0(4)
C(16) C(17) C(18) C(19) 2.3(5)
F(8) C(18) C(19) N(4) 178.7(5)
F(8) C(18) C(19) C(20) -8.1(9)
C(17) C(18) C(19) N(4) -3.8(5)
C(17) C(18) C(19) C(20) 169.5(5)
N(4) C(19) C(20) C(21) 5.1(7)
N(4) C(19) C(20) C(49) -174.0(4)
C(18) C(19) C(20) C(21) -167.3(5)
C(18) C(19) C(20) C(49) 13.5(7)
C(19) C(20) C(21) N(5) 5.6(7)
C(19) C(20) C(21) C(22) -179.3(4)
C(49) C(20) C(21) N(5) -175.3(4)
C(49) C(20) C(21) C(22) -0.2(5)
C(19) C(20) C(49) C(50) -65.6(6)
C(19) C(20) C(49) C(54) 109.9(5)
C(21) C(20) C(49) C(50) 115.2(5)
C(21) C(20) C(49) C(54) -69.3(6)
N(5) C(21) C(22) F(9) 179.9(3)
N(5) C(21) C(22) C(23) 0.6(5)
C(20) C(21) C(22) F(9) 4.0(7)
C(20) C(21) C(22) C(23) -175.2(4)
F(9) C(22) C(23) F(10) 2.5(8)
F(9) C(22) C(23) C(24) 179.5(4)
C(21) C(22) C(23) F(10) -178.2(4)
C(21) C(22) C(23) C(24) -1.3(5)
F(10) C(23) C(24) N(5) 178.4(4)
F(10) C(23) C(24) C(25) -2.3(8)
C(22) C(23) C(24) N(5) 1.5(5)
C(22) C(23) C(24) C(25) -179.3(4)
N(5) C(24) C(25) C(26) -16.5(7)
N(5) C(24) C(25) C(55) 168.3(4)
C(23) C(24) C(25) C(26) 164.4(4)
C(23) C(24) C(25) C(55) -10.9(7)
C(24) C(25) C(26) N(6) -12.9(7)
C(24) C(25) C(26) C(27) 174.1(4)
C(55) C(25) C(26) N(6) 162.4(4)
C(55) C(25) C(26) C(27) -10.6(6)
C(24) C(25) C(55) C(56) -65.2(7)
C(24) C(25) C(55) C(60) 118.0(5)
C(26) C(25) C(55) C(56) 119.1(6)
C(26) C(25) C(55) C(60) -57.7(7)
N(6) C(26) C(27) F(11) 176.5(4)
N(6) C(26) C(27) C(28) -2.5(5)
C(25) C(26) C(27) F(11) -9.5(7)
C(25) C(26) C(27) C(28) 171.6(4)
F(11) C(27) C(28) F(12) 6.2(7)
F(11) C(27) C(28) C(29) -177.7(4)
C(26) C(27) C(28) F(12) -174.8(4)
C(26) C(27) C(28) C(29) 1.3(5)
F(12) C(28) C(29) N(6) 176.4(4)
F(12) C(28) C(29) C(30) 10.0(7)
C(27) C(28) C(29) N(6) 0.3(5)
C(27) C(28) C(29) C(30) -166.1(4)
N(6) C(29) C(30) O(1) 40.9(6)
N(6) C(29) C(30) C(1) -74.2(5)
N(6) C(29) C(30) C(61) 162.4(4)
C(28) C(29) C(30) O(1) -155.0(4)
C(28) C(29) C(30) C(1) 89.8(5)
C(28) C(29) C(30) C(61) -33.6(5)
O(1) C(30) C(61) C(62) -114.2(5)
O(1) C(30) C(61) C(66) 65.1(5)
C(1) C(30) C(61) C(62) 3.7(7)
C(1) C(30) C(61) C(66) -177.0(4)
C(29) C(30) C(61) C(62) 119.2(5)
C(29) C(30) C(61) C(66) -61.4(5)
C(5) C(31) C(32) F(13) 0.7(8)
C(5) C(31) C(32) C(33) 179.1(5)
C(36) C(31) C(32) F(13) -179.6(5)
C(36) C(31) C(32) C(33) -1.2(9)
C(5) C(31) C(36) F(17) -2.4(9)
C(5) C(31) C(36) C(35) 179.6(6)
C(32) C(31) C(36) F(17) 177.9(5)
C(32) C(31) C(36) C(35) -0.1(7)
F(13) C(32) C(33) F(14) -0.5(9)
F(13) C(32) C(33) C(34) 179.7(6)
C(31) C(32) C(33) F(14) -178.9(6)
C(31) C(32) C(33) C(34) 1(1)
F(14) C(33) C(34) F(15) 1.1(9)
F(14) C(33) C(34) C(35) -179.9(5)
C(32) C(33) C(34) F(15) -179.3(6)
C(32) C(33) C(34) C(35) -0.1(8)
F(15) C(34) C(35) F(16) 0(1)
F(15) C(34) C(35) C(36) 178.0(7)
C(33) C(34) C(35) F(16) -178.4(7)
C(33) C(34) C(35) C(36) -1(1)
F(16) C(35) C(36) F(17) 0(1)
F(16) C(35) C(36) C(31) 178.6(7)
C(34) C(35) C(36) F(17) -176.7(6)
C(34) C(35) C(36) C(31) 1(1)
C(10) C(37) C(38) F(18) 3.1(6)
C(10) C(37) C(38) C(39) -174.5(4)
C(42) C(37) C(38) F(18) -179.4(4)
C(42) C(37) C(38) C(39) 3.0(6)
C(10) C(37) C(42) F(22) -3.8(6)
C(10) C(37) C(42) C(41) 177.0(4)
C(38) C(37) C(42) F(22) 178.7(3)
C(38) C(37) C(42) C(41) -0.4(6)
F(18) C(38) C(39) F(19) 0.7(6)
F(18) C(38) C(39) C(40) -179.9(3)
C(37) C(38) C(39) F(19) 178.3(4)
C(37) C(38) C(39) C(40) -2.3(7)
F(19) C(39) C(40) F(20) -0.1(5)
F(19) C(39) C(40) C(41) 178.3(4)
C(38) C(39) C(40) F(20) -179.5(4)
C(38) C(39) C(40) C(41) -1.1(6)
F(20) C(40) C(41) F(21) -0.2(5)
F(20) C(40) C(41) C(42) -178.1(4)
C(39) C(40) C(41) F(21) -178.6(4)
C(39) C(40) C(41) C(42) 3.5(6)
F(21) C(41) C(42) F(22) 0.2(5)
F(21) C(41) C(42) C(37) 179.4(4)
C(40) C(41) C(42) F(22) 178.1(4)
C(40) C(41) C(42) C(37) -2.7(6)
C(15) C(43) C(44) F(23) 4.3(9)
C(15) C(43) C(44) C(45) -178.8(6)
C(48) C(43) C(44) F(23) 177.1(5)
C(48) C(43) C(44) C(45) -6.0(9)
C(15) C(43) C(48) F(27) -0.6(8)
C(15) C(43) C(48) C(47) 176.7(5)
C(44) C(43) C(48) F(27) -173.5(5)
C(44) C(43) C(48) C(47) 3.8(8)
F(23) C(44) C(45) F(24) 0.4(9)
F(23) C(44) C(45) C(46) -178.7(7)
C(43) C(44) C(45) F(24) -176.6(6)
C(43) C(44) C(45) C(46) 4(1)
F(24) C(45) C(46) F(25) 0(1)
F(24) C(45) C(46) C(47) -179.2(7)
C(44) C(45) C(46) F(25) 179.6(6)
C(44) C(45) C(46) C(47) -0.3(9)
F(25) C(46) C(47) F(26) -4(1)
F(25) C(46) C(47) C(48) 178.3(7)
C(45) C(46) C(47) F(26) 175.5(6)
C(45) C(46) C(47) C(48) -1(1)
F(26) C(47) C(48) F(27) 0.0(8)
F(26) C(47) C(48) C(43) -177.4(6)
C(46) C(47) C(48) F(27) 177.5(6)
C(46) C(47) C(48) C(43) 0.0(9)
C(20) C(49) C(50) F(28) -5.4(7)
C(20) C(49) C(50) C(51) 172.6(5)
C(54) C(49) C(50) F(28) 179.0(4)
C(54) C(49) C(50) C(51) -3.0(7)
C(20) C(49) C(54) F(32) 3.7(7)
C(20) C(49) C(54) C(53) -174.0(4)
C(50) C(49) C(54) F(32) 179.4(4)
C(50) C(49) C(54) C(53) 1.6(7)
F(28) C(50) C(51) F(29) 0.7(7)
F(28) C(50) C(51) C(52) -179.1(5)
C(49) C(50) C(51) F(29) -177.3(5)
C(49) C(50) C(51) C(52) 2.9(8)
F(29) C(51) C(52) F(30) -0.9(8)
F(29) C(51) C(52) C(53) 179.0(5)
C(50) C(51) C(52) F(30) 178.9(5)
C(50) C(51) C(52) C(53) -1.3(8)
F(30) C(52) C(53) F(31) 0.5(8)
F(30) C(52) C(53) C(54) 179.8(5)
C(51) C(52) C(53) F(31) -179.4(5)
C(51) C(52) C(53) C(54) -0.1(6)
F(31) C(53) C(54) F(32) 1.3(7)
F(31) C(53) C(54) C(49) 179.2(5)
C(52) C(53) C(54) F(32) -177.9(4)
C(52) C(53) C(54) C(49) -0.1(6)
C(25) C(55) C(56) F(33) 3.4(8)
C(25) C(55) C(56) C(57) -177.2(6)
C(60) C(55) C(56) F(33) -179.7(5)
C(60) C(55) C(56) C(57) -0.2(7)
C(25) C(55) C(60) F(37) -4.0(8)
C(25) C(55) C(60) C(59) 175.5(5)
C(56) C(55) C(60) F(37) 179.0(5)
C(56) C(55) C(60) C(59) -1.5(8)
F(33) C(56) C(57) F(34) -0.4(8)
F(33) C(56) C(57) C(58) -178.0(6)
C(55) C(56) C(57) F(34) -179.8(5)
C(55) C(56) C(57) C(58) 2.5(9)
F(34) C(57) C(58) F(35) 1.6(9)
F(34) C(57) C(58) C(59) 179.2(6)
C(56) C(57) C(58) F(35) 179.3(6)
C(56) C(57) C(58) C(59) -3.1(9)
F(35) C(58) C(59) F(36) -2.8(9)
F(35) C(58) C(59) C(60) 179.1(6)
C(57) C(58) C(59) F(36) 179.6(5)
C(57) C(58) C(59) C(60) 1.4(9)
F(36) C(59) C(60) F(37) 2.2(8)
F(36) C(59) C(60) C(55) -177.2(5)
C(58) C(59) C(60) F(37) -179.6(5)
C(58) C(59) C(60) C(55) 0.9(9)
C(30) C(61) C(62) F(38) 0.2(6)
C(30) C(61) C(62) C(63) 180.0(4)
C(66) C(61) C(62) F(38) -179.1(4)
C(66) C(61) C(62) C(63) 0.6(7)
C(30) C(61) C(66) F(42) -0.1(6)
C(30) C(61) C(66) C(65) 179.9(4)
C(62) C(61) C(66) F(42) 179.4(4)
C(62) C(61) C(66) C(65) -0.7(7)
F(38) C(62) C(63) F(39) -0.7(8)
F(38) C(62) C(63) C(64) -179.8(5)
C(61) C(62) C(63) F(39) 179.6(5)
C(61) C(62) C(63) C(64) 0.5(8)
F(39) C(63) C(64) F(40) 0.6(9)
F(39) C(63) C(64) C(65) 179.4(6)
C(62) C(63) C(64) F(40) 179.7(5)
C(62) C(63) C(64) C(65) -1.5(9)
F(40) C(64) C(65) F(41) -0.8(9)
F(40) C(64) C(65) C(66) -179.8(5)
C(63) C(64) C(65) F(41) -179.6(5)
C(63) C(64) C(65) C(66) 1.4(9)
F(41) C(65) C(66) F(42) 0.6(8)
F(41) C(65) C(66) C(61) -179.3(5)
C(64) C(65) C(66) F(42) 179.7(5)
C(64) C(65) C(66) C(61) -0.3(7)
Cl(3) C(68) C(69) Cl(4) -177.3(9)
Cl(4) C(68) C(69) Cl(3) 177(1)
