#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302195.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_4302195
loop_
_publ_author_name
'Taro Koide'
'Gengo Kashiwazaki'
'Ko Furukawa'
'Atsuhiro Osuka'
_publ_section_title
;
Homo- and Heterobismetal Complexes of
5-Hydroxy-10,15,25,30-tetrakis(pentafluorophenyl)-Substituted
[26]Hexaphyrin(1.1.1.1.1.1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4595
_journal_page_last               4597
_journal_paper_doi               10.1021/ic900084p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C54 H13 Cl Cu2 F20 N6 O, C Cl2.40, 2(C Cl3) '
_chemical_formula_sum            'C57 H13 Cl9.4 Cu2 F20 N6 O'
_chemical_formula_weight         1638.04
_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                 104.898(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.952(5)
_cell_length_b                   11.640(3)
_cell_length_c                   26.043(6)
_cell_measurement_temperature    90(2)
_cell_volume                     5845(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35248
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7851
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3211
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13306
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0722
_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)+(0.1320P)²+21.5848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                10858
_reflns_number_total             13306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900084p_si_001_1.cif
_cod_data_source_block           cu2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C57 H13 Cl9.40 Cu2 F20 N6 O'
_cod_database_code               4302195
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5544(2) 0.2040(5) 0.12484(18) 0.0323(10) Uani 1 1 d . . .
C2 C 0.5828(3) 0.1670(6) 0.17811(19) 0.0439(13) Uani 1 1 d . . .
H2 H 0.6288 0.1409 0.1930 0.053 Uiso 1 1 calc R . .
C3 C 0.5315(3) 0.1759(5) 0.20352(19) 0.0392(12) Uani 1 1 d . . .
H3 H 0.5345 0.1564 0.2395 0.047 Uiso 1 1 calc R . .
C4 C 0.4717(2) 0.2208(4) 0.16536(17) 0.0276(9) Uani 1 1 d . . .
C5 C 0.4064(2) 0.2403(4) 0.17514(17) 0.0267(9) Uani 1 1 d . . .
C6 C 0.3493(2) 0.2904(4) 0.13926(17) 0.0258(9) Uani 1 1 d . . .
C7 C 0.2820(2) 0.3146(4) 0.14882(18) 0.0286(9) Uani 1 1 d . . .
H7 H 0.2677 0.2972 0.1800 0.034 Uiso 1 1 calc R . .
C8 C 0.2440(2) 0.3665(4) 0.10483(17) 0.0276(9) Uani 1 1 d . . .
H8 H 0.1974 0.3922 0.0990 0.033 Uiso 1 1 calc R . .
C9 C 0.2873(2) 0.3759(4) 0.06770(16) 0.0243(8) Uani 1 1 d . . .
C10 C 0.2705(2) 0.4300(4) 0.01822(17) 0.0251(8) Uani 1 1 d . . .
C11 C 0.3166(2) 0.4513(4) -0.01387(17) 0.0251(8) Uani 1 1 d . A .
C12 C 0.3014(2) 0.5192(4) -0.06118(19) 0.0313(9) Uani 1 1 d . . .
H12 H 0.2595 0.5595 -0.0761 0.038 Uiso 1 1 calc R . .
C13 C 0.3580(2) 0.5153(4) -0.0808(2) 0.0331(10) Uani 1 1 d . . .
H13 H 0.3633 0.5525 -0.1120 0.040 Uiso 1 1 calc R . .
C14 C 0.4081(2) 0.4446(4) -0.04569(17) 0.0276(9) Uani 1 1 d . A .
C15 C 0.4739(2) 0.4025(4) -0.04787(18) 0.0296(9) Uani 1 1 d . . .
H15 H 0.5004 0.3636 -0.0173 0.036 Uiso 0.480(11) 1 calc PR A 2
C16 C 0.5039(2) 0.4129(4) -0.09145(17) 0.0257(8) Uani 1 1 d . A .
C17 C 0.4839(2) 0.4768(4) -0.14028(19) 0.0316(10) Uani 1 1 d . . .
H17 H 0.4471 0.5308 -0.1500 0.038 Uiso 1 1 calc R A .
C18 C 0.5278(2) 0.4450(4) -0.16969(18) 0.0305(9) Uani 1 1 d . A .
H18 H 0.5280 0.4733 -0.2039 0.037 Uiso 1 1 calc R . .
C19 C 0.5740(2) 0.3604(4) -0.13953(16) 0.0252(8) Uani 1 1 d . . .
C20 C 0.6250(2) 0.3002(4) -0.15738(16) 0.0235(8) Uani 1 1 d . A .
C21 C 0.6731(2) 0.2238(4) -0.12745(17) 0.0242(8) Uani 1 1 d . . .
C22 C 0.7314(2) 0.1720(4) -0.14289(17) 0.0272(9) Uani 1 1 d . A .
H22 H 0.7411 0.1770 -0.1767 0.033 Uiso 1 1 calc R . .
C23 C 0.7688(2) 0.1156(4) -0.09990(17) 0.0270(9) Uani 1 1 d . . .
H23 H 0.8105 0.0741 -0.0975 0.032 Uiso 1 1 calc R A .
C24 C 0.7340(2) 0.1298(4) -0.05818(17) 0.0244(8) Uani 1 1 d . A .
C25 C 0.7572(2) 0.0909(4) -0.00532(16) 0.0239(8) Uani 1 1 d . . .
C26 C 0.7245(2) 0.1099(4) 0.03515(17) 0.0264(8) Uani 1 1 d . A .
C27 C 0.7473(2) 0.0653(5) 0.08864(19) 0.0347(10) Uani 1 1 d . . .
H27 H 0.7883 0.0221 0.1030 0.042 Uiso 1 1 calc R A .
C28 C 0.6993(3) 0.0964(5) 0.11446(19) 0.0380(11) Uani 1 1 d . A .
H28 H 0.6999 0.0790 0.1502 0.046 Uiso 1 1 calc R . .
C29 C 0.6471(2) 0.1608(4) 0.07737(17) 0.0305(9) Uani 1 1 d . . .
C30 C 0.5835(3) 0.2074(5) 0.0806(2) 0.0354(10) Uani 1 1 d . A .
H30 H 0.5570 0.2454 0.0497 0.042 Uiso 0.520(11) 1 calc PR A 1
C31 C 0.3982(2) 0.2061(4) 0.22816(17) 0.0263(9) Uani 1 1 d . . .
C32 C 0.4036(2) 0.2852(4) 0.26892(18) 0.0291(9) Uani 1 1 d . . .
C33 C 0.3966(2) 0.2546(5) 0.31872(18) 0.0337(10) Uani 1 1 d . . .
C34 C 0.3841(2) 0.1420(5) 0.32877(18) 0.0347(11) Uani 1 1 d . . .
C35 C 0.3788(3) 0.0612(5) 0.2898(2) 0.0357(10) Uani 1 1 d . . .
C36 C 0.3860(2) 0.0928(4) 0.24010(19) 0.0314(9) Uani 1 1 d . . .
C37 C 0.1971(2) 0.4693(4) -0.00340(17) 0.0258(8) Uani 1 1 d . . .
C38 C 0.1710(3) 0.5658(4) 0.01533(19) 0.0320(10) Uani 1 1 d . . .
C39 C 0.1022(3) 0.5981(5) -0.0037(2) 0.0407(12) Uani 1 1 d . . .
C40 C 0.0585(3) 0.5336(5) -0.0420(2) 0.0425(13) Uani 1 1 d . . .
C41 C 0.0829(3) 0.4360(6) -0.0612(2) 0.0466(13) Uani 1 1 d . . .
C42 C 0.1517(2) 0.4066(4) -0.0418(2) 0.0347(10) Uani 1 1 d . . .
C43 C 0.6270(2) 0.3199(4) -0.21394(16) 0.0247(8) Uani 1 1 d . . .
C44 C 0.6794(2) 0.3832(4) -0.22673(17) 0.0269(8) Uani 1 1 d . A .
C45 C 0.6819(2) 0.3996(4) -0.27870(19) 0.0320(10) Uani 1 1 d . . .
C46 C 0.6322(2) 0.3511(5) -0.31953(17) 0.0328(10) Uani 1 1 d . A .
C47 C 0.5797(3) 0.2867(4) -0.30799(19) 0.0342(10) Uani 1 1 d . . .
C48 C 0.5777(2) 0.2728(4) -0.25545(19) 0.0311(9) Uani 1 1 d . A .
C49 C 0.8245(2) 0.0274(4) 0.00862(16) 0.0254(8) Uani 1 1 d . A .
C50 C 0.8829(2) 0.0744(4) 0.04251(18) 0.0299(9) Uani 1 1 d . . .
C51 C 0.9464(2) 0.0192(5) 0.05431(19) 0.0370(11) Uani 1 1 d . A .
C52 C 0.9514(3) -0.0871(5) 0.03167(19) 0.0406(12) Uani 1 1 d . . .
C53 C 0.8949(3) -0.1362(4) -0.00210(19) 0.0350(10) Uani 1 1 d . A .
C54 C 0.8315(2) -0.0790(4) -0.01308(17) 0.0288(9) Uani 1 1 d . . .
F1 F 0.41638(16) 0.3958(3) 0.26031(12) 0.0387(7) Uani 1 1 d . . .
F2 F 0.40239(17) 0.3353(3) 0.35609(12) 0.0505(9) Uani 1 1 d . . .
F3 F 0.37686(16) 0.1107(3) 0.37627(12) 0.0494(8) Uani 1 1 d . . .
F4 F 0.36580(19) -0.0485(3) 0.29926(15) 0.0533(9) Uani 1 1 d . . .
F5 F 0.38104(17) 0.0114(3) 0.20324(13) 0.0448(7) Uani 1 1 d . . .
F6 F 0.21194(17) 0.6300(3) 0.05291(13) 0.0443(7) Uani 1 1 d . . .
F7 F 0.0780(2) 0.6910(3) 0.01490(15) 0.0592(10) Uani 1 1 d . . .
F8 F -0.00841(17) 0.5615(4) -0.06024(16) 0.0627(11) Uani 1 1 d . . .
F9 F 0.04004(19) 0.3703(4) -0.09695(19) 0.0778(13) Uani 1 1 d . . .
F10 F 0.17341(17) 0.3100(3) -0.06108(14) 0.0513(9) Uani 1 1 d . . .
F11 F 0.72934(14) 0.4310(3) -0.18825(11) 0.0348(6) Uani 1 1 d . . .
F12 F 0.73217(15) 0.4634(3) -0.28959(12) 0.0447(8) Uani 1 1 d . A .
F13 F 0.63557(16) 0.3651(3) -0.36960(11) 0.0453(8) Uani 1 1 d . . .
F14 F 0.53157(18) 0.2379(3) -0.34708(12) 0.0488(8) Uani 1 1 d . A .
F15 F 0.52618(16) 0.2097(3) -0.24580(12) 0.0420(7) Uani 1 1 d . . .
F16 F 0.87991(14) 0.1776(3) 0.06457(11) 0.0353(6) Uani 1 1 d . A .
F17 F 1.00209(15) 0.0667(4) 0.08626(14) 0.0549(9) Uani 1 1 d . . .
F18 F 1.01256(17) -0.1402(4) 0.04243(14) 0.0583(10) Uani 1 1 d . A .
F19 F 0.90015(19) -0.2383(3) -0.02388(13) 0.0470(8) Uani 1 1 d . . .
F20 F 0.77689(15) -0.1291(3) -0.04612(11) 0.0370(6) Uani 1 1 d . A .
N1 N 0.48802(19) 0.2393(3) 0.11827(14) 0.0273(8) Uani 1 1 d . . .
N2 N 0.34975(18) 0.3268(3) 0.08976(14) 0.0258(7) Uani 1 1 d . . .
N3 N 0.38272(18) 0.4084(3) -0.00438(14) 0.0246(7) Uani 1 1 d . . .
N4 N 0.55939(18) 0.3448(3) -0.09124(14) 0.0248(7) Uani 1 1 d . A .
N5 N 0.67582(18) 0.1934(3) -0.07614(14) 0.0244(7) Uani 1 1 d . A .
N6 N 0.66368(18) 0.1681(3) 0.02982(14) 0.0271(8) Uani 1 1 d . A .
O1 O 0.5056(3) 0.3281(6) -0.0094(2) 0.0304(18) Uani 0.520(11) 1 d P A 1
O2 O 0.5427(4) 0.2531(7) 0.0340(3) 0.036(2) Uani 0.480(11) 1 d P A 2
Cu1 Cu 0.42128(3) 0.28593(4) 0.049431(19) 0.02240(14) Uani 1 1 d . A .
Cu2 Cu 0.59983(2) 0.22210(4) -0.038894(19) 0.02221(14) Uani 1 1 d . . .
Cl1 Cl 0.39899(10) 0.12132(16) 0.00033(8) 0.0327(6) Uani 0.594(4) 1 d P A 3
Cl2 Cl 0.51878(17) 0.0837(3) -0.06313(14) 0.0411(9) Uani 0.406(4) 1 d P A 4
C1S C 0.9091(3) -0.0759(6) 0.2138(3) 0.0538(15) Uani 1 1 d DU . .
Cl1S Cl 0.92578(10) 0.06060(16) 0.19088(7) 0.0639(4) Uani 1 1 d DU . .
Cl2S Cl 0.90201(13) -0.17665(18) 0.16277(7) 0.0774(6) Uani 1 1 d DU . .
Cl3S Cl 0.83424(11) -0.0707(3) 0.23660(10) 0.0885(7) Uani 1 1 d DU . .
C1T C 0.8598(7) 0.4153(9) 0.2023(5) 0.135(5) Uani 1 1 d DU . .
Cl1T Cl 0.8076(7) 0.5261(11) 0.2006(7) 0.050(3) Uani 0.242(15) 1 d PDU B 5
Cl2T Cl 0.9411(6) 0.4930(7) 0.1815(4) 0.049(3) Uani 0.242(15) 1 d PDU B 5
Cl3T Cl 0.8446(5) 0.3177(8) 0.1501(5) 0.053(4) Uani 0.242(15) 1 d PDU B 5
Cl4T Cl 0.7687(10) 0.325(2) 0.1888(9) 0.138(9) Uani 0.221(11) 1 d PDU . 6
Cl5T Cl 0.8837(14) 0.351(2) 0.1519(9) 0.148(13) Uani 0.221(11) 1 d PDU B 6
Cl6T Cl 0.8266(16) 0.5497(14) 0.1882(10) 0.125(10) Uani 0.221(11) 1 d PDU B 6
Cl7T Cl 0.8119(17) 0.3067(8) 0.1696(5) 0.142(11) Uani 0.337(18) 1 d PDU B 7
Cl8T Cl 0.9213(11) 0.468(2) 0.1772(6) 0.158(10) Uani 0.337(18) 1 d PDU B 7
Cl9T Cl 0.7988(10) 0.5299(18) 0.2080(10) 0.121(9) Uani 0.337(18) 1 d PDU B 7
C1U C 0.6524(10) 0.748(2) 0.1670(10) 0.249(14) Uani 1 1 d DU . .
Cl1U Cl 0.7082(5) 0.7681(7) 0.1277(4) 0.286(4) Uani 1 1 d DU . .
Cl2U Cl 0.6922(9) 0.7180(16) 0.2305(7) 0.526(13) Uani 1 1 d DU . .
Cl3U Cl 0.6006(5) 0.8683(10) 0.1654(4) 0.320(5) Uani 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C30 118.7(4) . . ?
N1 C1 C2 110.2(4) . . ?
C30 C1 C2 131.1(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.6(4) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C5 125.6(4) . . ?
N1 C4 C3 109.3(4) . . ?
C5 C4 C3 125.0(4) . . ?
C6 C5 C4 125.3(4) . . ?
C6 C5 C31 117.7(4) . . ?
C4 C5 C31 117.0(4) . . ?
N2 C6 C5 124.0(4) . . ?
N2 C6 C7 109.5(4) . . ?
C5 C6 C7 126.5(4) . . ?
C8 C7 C6 106.5(4) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C10 123.9(4) . . ?
N2 C9 C8 108.9(4) . . ?
C10 C9 C8 127.1(4) . . ?
C9 C10 C11 125.9(4) . . ?
C9 C10 C37 117.7(4) . . ?
C11 C10 C37 116.4(4) . . ?
N3 C11 C10 124.8(4) . . ?
N3 C11 C12 109.7(4) . . ?
C10 C11 C12 125.5(4) . . ?
C13 C12 C11 107.1(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 106.9(4) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 117.4(4) . . ?
N3 C14 C13 109.9(4) . . ?
C15 C14 C13 132.6(4) . . ?
O1 C15 C14 116.9(4) . . ?
O1 C15 C16 115.8(4) . . ?
C14 C15 C16 126.1(4) . . ?
O1 C15 H15 11.5 . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
N4 C16 C15 117.2(4) . . ?
N4 C16 C17 110.2(4) . . ?
C15 C16 C17 132.4(4) . . ?
C18 C17 C16 106.6(4) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 C19 107.2(4) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C20 125.2(4) . . ?
N4 C19 C18 109.5(4) . . ?
C20 C19 C18 125.2(4) . . ?
C21 C20 C19 125.9(4) . . ?
C21 C20 C43 117.3(4) . . ?
C19 C20 C43 116.8(4) . . ?
N5 C21 C20 124.1(4) . . ?
N5 C21 C22 109.2(4) . . ?
C20 C21 C22 126.5(4) . . ?
C23 C22 C21 106.5(4) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 H22 126.7 . . ?
C22 C23 C24 107.4(4) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
N5 C24 C25 123.4(4) . . ?
N5 C24 C23 109.8(4) . . ?
C25 C24 C23 126.7(4) . . ?
C26 C25 C24 126.0(4) . . ?
C26 C25 C49 117.5(4) . . ?
C24 C25 C49 116.5(4) . . ?
N6 C26 C25 125.4(4) . . ?
N6 C26 C27 109.1(4) . . ?
C25 C26 C27 125.4(4) . . ?
C28 C27 C26 107.2(4) . . ?
C28 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
C27 C28 C29 106.8(4) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
N6 C29 C30 117.7(4) . . ?
N6 C29 C28 109.8(4) . . ?
C30 C29 C28 132.3(4) . . ?
O2 C30 C29 115.7(5) . . ?
O2 C30 C1 117.0(5) . . ?
C29 C30 C1 127.1(5) . . ?
O2 C30 H30 5.2 . . ?
C29 C30 H30 116.4 . . ?
C1 C30 H30 116.4 . . ?
C32 C31 C36 116.2(4) . . ?
C32 C31 C5 121.8(4) . . ?
C36 C31 C5 122.0(4) . . ?
F1 C32 C33 118.2(4) . . ?
F1 C32 C31 119.3(4) . . ?
C33 C32 C31 122.5(5) . . ?
F2 C33 C34 121.3(4) . . ?
F2 C33 C32 119.3(5) . . ?
C34 C33 C32 119.4(4) . . ?
F3 C34 C35 119.6(5) . . ?
F3 C34 C33 120.4(5) . . ?
C35 C34 C33 119.9(4) . . ?
F4 C35 C34 120.0(5) . . ?
F4 C35 C36 119.8(5) . . ?
C34 C35 C36 120.2(5) . . ?
F5 C36 C35 118.4(4) . . ?
F5 C36 C31 119.9(4) . . ?
C35 C36 C31 121.7(4) . . ?
C42 C37 C38 116.9(4) . . ?
C42 C37 C10 120.6(4) . . ?
C38 C37 C10 122.5(4) . . ?
F6 C38 C37 120.0(4) . . ?
F6 C38 C39 118.4(4) . . ?
C37 C38 C39 121.6(5) . . ?
F7 C39 C40 119.4(5) . . ?
F7 C39 C38 120.7(6) . . ?
C40 C39 C38 119.9(5) . . ?
F8 C40 C39 121.1(5) . . ?
F8 C40 C41 119.0(6) . . ?
C39 C40 C41 119.9(5) . . ?
F9 C41 C42 120.9(6) . . ?
F9 C41 C40 120.2(5) . . ?
C42 C41 C40 118.8(5) . . ?
F10 C42 C37 120.0(4) . . ?
F10 C42 C41 117.1(5) . . ?
C37 C42 C41 122.9(5) . . ?
C48 C43 C44 117.0(4) . . ?
C48 C43 C20 121.1(4) . . ?
C44 C43 C20 121.9(4) . . ?
F11 C44 C45 118.0(4) . . ?
F11 C44 C43 120.2(4) . . ?
C45 C44 C43 121.8(4) . . ?
F12 C45 C46 119.7(4) . . ?
F12 C45 C44 120.2(4) . . ?
C46 C45 C44 120.1(4) . . ?
F13 C46 C45 119.9(4) . . ?
F13 C46 C47 120.7(5) . . ?
C45 C46 C47 119.4(4) . . ?
F14 C47 C46 120.1(4) . . ?
F14 C47 C48 120.4(5) . . ?
C46 C47 C48 119.5(4) . . ?
F15 C48 C43 120.0(4) . . ?
F15 C48 C47 117.8(4) . . ?
C43 C48 C47 122.2(4) . . ?
C50 C49 C54 117.2(4) . . ?
C50 C49 C25 121.2(4) . . ?
C54 C49 C25 121.6(4) . . ?
F16 C50 C49 120.4(4) . . ?
F16 C50 C51 117.3(4) . . ?
C49 C50 C51 122.2(5) . . ?
F17 C51 C50 121.2(5) . . ?
F17 C51 C52 120.0(4) . . ?
C50 C51 C52 118.8(5) . . ?
F18 C52 C53 120.1(5) . . ?
F18 C52 C51 119.1(5) . . ?
C53 C52 C51 120.8(4) . . ?
F19 C53 C52 120.4(4) . . ?
F19 C53 C54 120.4(5) . . ?
C52 C53 C54 119.2(5) . . ?
F20 C54 C49 120.1(4) . . ?
F20 C54 C53 118.1(4) . . ?
C49 C54 C53 121.8(4) . . ?
C1 N1 C4 106.9(4) . . ?
C1 N1 Cu1 126.5(3) . . ?
C4 N1 Cu1 125.9(3) . . ?
C9 N2 C6 107.7(3) . . ?
C9 N2 Cu1 124.7(3) . . ?
C6 N2 Cu1 126.4(3) . . ?
C14 N3 C11 106.2(4) . . ?
C14 N3 Cu1 127.9(3) . . ?
C11 N3 Cu1 124.2(3) . . ?
C16 N4 C19 106.4(4) . . ?
C16 N4 Cu2 127.3(3) . . ?
C19 N4 Cu2 125.2(3) . . ?
C24 N5 C21 107.1(3) . . ?
C24 N5 Cu2 127.2(3) . . ?
C21 N5 Cu2 125.3(3) . . ?
C29 N6 C26 107.1(4) . . ?
C29 N6 Cu2 125.5(3) . . ?
C26 N6 Cu2 126.0(3) . . ?
N3 Cu1 N1 149.29(16) . . ?
N3 Cu1 N2 90.04(15) . . ?
N1 Cu1 N2 89.68(15) . . ?
N3 Cu1 Cl1 102.72(12) . . ?
N1 Cu1 Cl1 105.15(13) . . ?
N2 Cu1 Cl1 115.08(12) . . ?
N4 Cu2 N6 152.07(16) . . ?
N4 Cu2 N5 90.68(14) . . ?
N6 Cu2 N5 89.64(14) . . ?
N4 Cu2 Cl2 100.67(13) . . ?
N6 Cu2 Cl2 105.67(14) . . ?
N5 Cu2 Cl2 108.61(13) . . ?
Cl3S C1S Cl2S 111.9(4) . . ?
Cl3S C1S Cl1S 109.7(4) . . ?
Cl2S C1S Cl1S 109.4(4) . . ?
Cl8T C1T Cl1T 103.0(12) . . ?
Cl8T C1T Cl7T 117.7(11) . . ?
Cl1T C1T Cl7T 107.6(11) . . ?
Cl8T C1T Cl5T 57.9(14) . . ?
Cl1T C1T Cl5T 129.0(11) . . ?
Cl7T C1T Cl5T 60.5(14) . . ?
Cl8T C1T Cl6T 81.9(13) . . ?
Cl1T C1T Cl6T 21.3(10) . . ?
Cl7T C1T Cl6T 116.4(12) . . ?
Cl5T C1T Cl6T 114.3(12) . . ?
Cl8T C1T Cl3T 86.1(11) . . ?
Cl1T C1T Cl3T 120.6(8) . . ?
Cl7T C1T Cl3T 31.6(10) . . ?
Cl5T C1T Cl3T 29.1(11) . . ?
Cl6T C1T Cl3T 116.9(10) . . ?
Cl8T C1T Cl9T 109.7(12) . . ?
Cl1T C1T Cl9T 7.6(14) . . ?
Cl7T C1T Cl9T 106.6(12) . . ?
Cl5T C1T Cl9T 135.4(13) . . ?
Cl6T C1T Cl9T 28.5(13) . . ?
Cl3T C1T Cl9T 123.6(10) . . ?
Cl8T C1T Cl2T 8.3(10) . . ?
Cl1T C1T Cl2T 100.6(9) . . ?
Cl7T C1T Cl2T 125.8(12) . . ?
Cl5T C1T Cl2T 65.6(13) . . ?
Cl6T C1T Cl2T 80.1(13) . . ?
Cl3T C1T Cl2T 94.2(8) . . ?
Cl9T C1T Cl2T 106.7(10) . . ?
Cl8T C1T Cl4T 147.2(12) . . ?
Cl1T C1T Cl4T 82.7(10) . . ?
Cl7T C1T Cl4T 33.1(12) . . ?
Cl5T C1T Cl4T 93.1(12) . . ?
Cl6T C1T Cl4T 99.1(11) . . ?
Cl3T C1T Cl4T 64.0(10) . . ?
Cl9T C1T Cl4T 79.1(11) . . ?
Cl2T C1T Cl4T 155.3(10) . . ?
C1T Cl4T Cl2U 92.4(8) . 2_645 ?
Cl2U C1U Cl1U 113.7(13) . . ?
Cl2U C1U Cl3U 108.7(12) . . ?
Cl1U C1U Cl3U 110.5(19) . . ?
C1U Cl2U Cl4T 136.2(15) . 2_655 ?
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
C1 N1 1.355(6) . ?
C1 C30 1.418(6) . ?
C1 C2 1.424(7) . ?
C2 C3 1.358(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(7) . ?
C3 H3 0.9500 . ?
C4 N1 1.365(6) . ?
C4 C5 1.408(6) . ?
C5 C6 1.402(6) . ?
C5 C31 1.487(6) . ?
C6 N2 1.359(6) . ?
C6 C7 1.455(6) . ?
C7 C8 1.343(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.458(6) . ?
C8 H8 0.9500 . ?
C9 N2 1.357(5) . ?
C9 C10 1.395(6) . ?
C10 C11 1.414(6) . ?
C10 C37 1.499(6) . ?
C11 N3 1.373(5) . ?
C11 C12 1.429(6) . ?
C12 C13 1.355(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(7) . ?
C13 H13 0.9500 . ?
C14 N3 1.368(5) . ?
C14 C15 1.416(6) . ?
C15 O1 1.352(8) . ?
C15 C16 1.418(6) . ?
C15 H15 0.9500 . ?
C16 N4 1.361(5) . ?
C16 C17 1.438(6) . ?
C17 C18 1.355(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(6) . ?
C18 H18 0.9500 . ?
C19 N4 1.374(5) . ?
C19 C20 1.409(6) . ?
C20 C21 1.391(6) . ?
C20 C43 1.501(6) . ?
C21 N5 1.370(5) . ?
C21 C22 1.455(6) . ?
C22 C23 1.347(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.442(6) . ?
C23 H23 0.9500 . ?
C24 N5 1.355(5) . ?
C24 C25 1.410(6) . ?
C25 C26 1.392(6) . ?
C25 C49 1.492(6) . ?
C26 N6 1.366(5) . ?
C26 C27 1.446(6) . ?
C27 C28 1.354(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.436(6) . ?
C28 H28 0.9500 . ?
C29 N6 1.364(5) . ?
C29 C30 1.401(6) . ?
C30 O2 1.382(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 C36 1.390(7) . ?
C32 F1 1.343(6) . ?
C32 C33 1.386(6) . ?
C33 F2 1.336(6) . ?
C33 C34 1.371(8) . ?
C34 F3 1.333(5) . ?
C34 C35 1.369(8) . ?
C35 F4 1.338(6) . ?
C35 C36 1.387(7) . ?
C36 F5 1.334(5) . ?
C37 C42 1.374(7) . ?
C37 C38 1.379(6) . ?
C38 F6 1.331(6) . ?
C38 C39 1.387(7) . ?
C39 F7 1.325(6) . ?
C39 C40 1.368(9) . ?
C40 F8 1.336(6) . ?
C40 C41 1.380(9) . ?
C41 F9 1.331(7) . ?
C41 C42 1.379(7) . ?
C42 F10 1.347(6) . ?
C43 C48 1.375(6) . ?
C43 C44 1.389(6) . ?
C44 F11 1.338(5) . ?
C44 C45 1.380(6) . ?
C45 F12 1.336(5) . ?
C45 C46 1.375(7) . ?
C46 F13 1.333(5) . ?
C46 C47 1.383(7) . ?
C47 F14 1.333(6) . ?
C47 C48 1.388(7) . ?
C48 F15 1.339(5) . ?
C49 C50 1.381(6) . ?
C49 C54 1.383(6) . ?
C50 F16 1.340(6) . ?
C50 C51 1.383(6) . ?
C51 F17 1.325(6) . ?
C51 C52 1.385(8) . ?
C52 F18 1.333(5) . ?
C52 C53 1.364(8) . ?
C53 F19 1.332(6) . ?
C53 C54 1.392(6) . ?
C54 F20 1.337(5) . ?
N1 Cu1 2.014(4) . ?
N2 Cu1 2.034(3) . ?
N3 Cu1 2.008(4) . ?
N4 Cu2 1.996(4) . ?
N5 Cu2 2.027(3) . ?
N6 Cu2 2.012(4) . ?
Cu1 Cl1 2.2829(19) . ?
Cu2 Cl2 2.255(4) . ?
C1S Cl3S 1.745(7) . ?
C1S Cl2S 1.750(7) . ?
C1S Cl1S 1.759(7) . ?
C1T Cl8T 1.65(2) . ?
C1T Cl1T 1.650(15) . ?
C1T Cl7T 1.678(16) . ?
C1T Cl5T 1.682(19) . ?
C1T Cl6T 1.701(19) . ?
C1T Cl3T 1.737(13) . ?
C1T Cl9T 1.836(19) . ?
C1T Cl2T 2.049(17) . ?
C1T Cl4T 2.050(18) . ?
Cl4T Cl2U 2.39(3) 2_645 ?
C1U Cl2U 1.68(3) . ?
C1U Cl1U 1.71(2) . ?
C1U Cl3U 1.73(2) . ?
Cl2U Cl4T 2.39(3) 2_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.4(7) . . . . ?
C30 C1 C2 C3 -176.6(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C3 C4 N1 -0.8(6) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
N1 C4 C5 C6 -5.3(8) . . . . ?
C3 C4 C5 C6 175.9(5) . . . . ?
N1 C4 C5 C31 175.5(4) . . . . ?
C3 C4 C5 C31 -3.3(7) . . . . ?
C4 C5 C6 N2 0.1(7) . . . . ?
C31 C5 C6 N2 179.3(4) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C31 C5 C6 C7 1.1(7) . . . . ?
N2 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 N2 1.6(5) . . . . ?
C7 C8 C9 C10 -176.0(4) . . . . ?
N2 C9 C10 C11 -6.2(7) . . . . ?
C8 C9 C10 C11 171.0(4) . . . . ?
N2 C9 C10 C37 173.7(4) . . . . ?
C8 C9 C10 C37 -9.1(7) . . . . ?
C9 C10 C11 N3 9.2(7) . . . . ?
C37 C10 C11 N3 -170.7(4) . . . . ?
C9 C10 C11 C12 -171.6(4) . . . . ?
C37 C10 C11 C12 8.4(6) . . . . ?
N3 C11 C12 C13 1.2(5) . . . . ?
C10 C11 C12 C13 -178.1(4) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 N3 -1.5(6) . . . . ?
C12 C13 C14 C15 174.3(5) . . . . ?
N3 C14 C15 O1 1.2(7) . . . . ?
C13 C14 C15 O1 -174.3(5) . . . . ?
N3 C14 C15 C16 168.4(4) . . . . ?
C13 C14 C15 C16 -7.2(8) . . . . ?
O1 C15 C16 N4 2.3(7) . . . . ?
C14 C15 C16 N4 -164.9(4) . . . . ?
O1 C15 C16 C17 176.3(5) . . . . ?
C14 C15 C16 C17 9.1(8) . . . . ?
N4 C16 C17 C18 0.7(6) . . . . ?
C15 C16 C17 C18 -173.7(5) . . . . ?
C16 C17 C18 C19 0.9(5) . . . . ?
C17 C18 C19 N4 -2.3(5) . . . . ?
C17 C18 C19 C20 176.0(4) . . . . ?
N4 C19 C20 C21 -6.6(7) . . . . ?
C18 C19 C20 C21 175.4(4) . . . . ?
N4 C19 C20 C43 172.9(4) . . . . ?
C18 C19 C20 C43 -5.1(7) . . . . ?
C19 C20 C21 N5 2.4(7) . . . . ?
C43 C20 C21 N5 -177.1(4) . . . . ?
C19 C20 C21 C22 -171.8(4) . . . . ?
C43 C20 C21 C22 8.7(7) . . . . ?
N5 C21 C22 C23 -2.2(5) . . . . ?
C20 C21 C22 C23 172.6(4) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 N5 0.6(5) . . . . ?
C22 C23 C24 C25 -175.9(4) . . . . ?
N5 C24 C25 C26 0.8(7) . . . . ?
C23 C24 C25 C26 176.8(4) . . . . ?
N5 C24 C25 C49 -176.7(4) . . . . ?
C23 C24 C25 C49 -0.7(7) . . . . ?
C24 C25 C26 N6 1.2(8) . . . . ?
C49 C25 C26 N6 178.7(4) . . . . ?
C24 C25 C26 C27 177.1(5) . . . . ?
C49 C25 C26 C27 -5.4(7) . . . . ?
N6 C26 C27 C28 0.6(6) . . . . ?
C25 C26 C27 C28 -175.9(5) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 N6 0.1(6) . . . . ?
C27 C28 C29 C30 175.0(6) . . . . ?
N6 C29 C30 O2 2.1(8) . . . . ?
C28 C29 C30 O2 -172.5(6) . . . . ?
N6 C29 C30 C1 176.4(5) . . . . ?
C28 C29 C30 C1 1.8(10) . . . . ?
N1 C1 C30 O2 3.5(8) . . . . ?
C2 C1 C30 O2 -177.5(7) . . . . ?
N1 C1 C30 C29 -170.7(5) . . . . ?
C2 C1 C30 C29 8.2(10) . . . . ?
C6 C5 C31 C32 -80.7(6) . . . . ?
C4 C5 C31 C32 98.6(5) . . . . ?
C6 C5 C31 C36 100.7(5) . . . . ?
C4 C5 C31 C36 -80.1(6) . . . . ?
C36 C31 C32 F1 178.9(4) . . . . ?
C5 C31 C32 F1 0.2(7) . . . . ?
C36 C31 C32 C33 -0.7(7) . . . . ?
C5 C31 C32 C33 -179.4(4) . . . . ?
F1 C32 C33 F2 0.4(7) . . . . ?
C31 C32 C33 F2 -180.0(4) . . . . ?
F1 C32 C33 C34 -179.4(4) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
F2 C33 C34 F3 0.6(7) . . . . ?
C32 C33 C34 F3 -179.6(4) . . . . ?
F2 C33 C34 C35 -179.7(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
F3 C34 C35 F4 0.6(7) . . . . ?
C33 C34 C35 F4 -179.1(4) . . . . ?
F3 C34 C35 C36 179.7(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
F4 C35 C36 F5 -1.3(7) . . . . ?
C34 C35 C36 F5 179.5(4) . . . . ?
F4 C35 C36 C31 178.6(4) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C32 C31 C36 F5 -179.2(4) . . . . ?
C5 C31 C36 F5 -0.5(7) . . . . ?
C32 C31 C36 C35 0.8(7) . . . . ?
C5 C31 C36 C35 179.5(4) . . . . ?
C9 C10 C37 C42 -101.7(5) . . . . ?
C11 C10 C37 C42 78.3(6) . . . . ?
C9 C10 C37 C38 75.6(6) . . . . ?
C11 C10 C37 C38 -104.5(5) . . . . ?
C42 C37 C38 F6 179.4(4) . . . . ?
C10 C37 C38 F6 2.1(7) . . . . ?
C42 C37 C38 C39 0.0(7) . . . . ?
C10 C37 C38 C39 -177.4(4) . . . . ?
F6 C38 C39 F7 0.4(7) . . . . ?
C37 C38 C39 F7 179.8(4) . . . . ?
F6 C38 C39 C40 -179.5(4) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
F7 C39 C40 F8 -1.4(7) . . . . ?
C38 C39 C40 F8 178.5(4) . . . . ?
F7 C39 C40 C41 -179.2(5) . . . . ?
C38 C39 C40 C41 0.7(8) . . . . ?
F8 C40 C41 F9 -0.6(9) . . . . ?
C39 C40 C41 F9 177.3(5) . . . . ?
F8 C40 C41 C42 -179.1(5) . . . . ?
C39 C40 C41 C42 -1.2(9) . . . . ?
C38 C37 C42 F10 -178.6(4) . . . . ?
C10 C37 C42 F10 -1.2(7) . . . . ?
C38 C37 C42 C41 -0.5(8) . . . . ?
C10 C37 C42 C41 176.9(5) . . . . ?
F9 C41 C42 F10 0.8(9) . . . . ?
C40 C41 C42 F10 179.3(5) . . . . ?
F9 C41 C42 C37 -177.3(5) . . . . ?
C40 C41 C42 C37 1.2(9) . . . . ?
C21 C20 C43 C48 105.2(5) . . . . ?
C19 C20 C43 C48 -74.3(6) . . . . ?
C21 C20 C43 C44 -72.8(6) . . . . ?
C19 C20 C43 C44 107.7(5) . . . . ?
C48 C43 C44 F11 -179.7(4) . . . . ?
C20 C43 C44 F11 -1.6(6) . . . . ?
C48 C43 C44 C45 0.8(7) . . . . ?
C20 C43 C44 C45 178.8(4) . . . . ?
F11 C44 C45 F12 -1.3(7) . . . . ?
C43 C44 C45 F12 178.3(4) . . . . ?
F11 C44 C45 C46 179.3(4) . . . . ?
C43 C44 C45 C46 -1.1(7) . . . . ?
F12 C45 C46 F13 1.9(7) . . . . ?
C44 C45 C46 F13 -178.6(4) . . . . ?
F12 C45 C46 C47 -178.9(4) . . . . ?
C44 C45 C46 C47 0.5(7) . . . . ?
F13 C46 C47 F14 0.0(7) . . . . ?
C45 C46 C47 F14 -179.1(5) . . . . ?
F13 C46 C47 C48 179.5(5) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C44 C43 C48 F15 179.2(4) . . . . ?
C20 C43 C48 F15 1.1(7) . . . . ?
C44 C43 C48 C47 0.2(7) . . . . ?
C20 C43 C48 C47 -177.9(4) . . . . ?
F14 C47 C48 F15 -0.3(7) . . . . ?
C46 C47 C48 F15 -179.8(4) . . . . ?
F14 C47 C48 C43 178.8(5) . . . . ?
C46 C47 C48 C43 -0.8(8) . . . . ?
C26 C25 C49 C50 -66.5(6) . . . . ?
C24 C25 C49 C50 111.2(5) . . . . ?
C26 C25 C49 C54 115.6(5) . . . . ?
C24 C25 C49 C54 -66.6(6) . . . . ?
C54 C49 C50 F16 179.4(4) . . . . ?
C25 C49 C50 F16 1.4(6) . . . . ?
C54 C49 C50 C51 0.7(7) . . . . ?
C25 C49 C50 C51 -177.3(4) . . . . ?
F16 C50 C51 F17 0.1(7) . . . . ?
C49 C50 C51 F17 178.9(4) . . . . ?
F16 C50 C51 C52 -179.3(4) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
F17 C51 C52 F18 -0.1(8) . . . . ?
C50 C51 C52 F18 179.3(5) . . . . ?
F17 C51 C52 C53 -178.7(5) . . . . ?
C50 C51 C52 C53 0.7(8) . . . . ?
F18 C52 C53 F19 1.1(8) . . . . ?
C51 C52 C53 F19 179.7(5) . . . . ?
F18 C52 C53 C54 -179.6(5) . . . . ?
C51 C52 C53 C54 -1.0(8) . . . . ?
C50 C49 C54 F20 179.9(4) . . . . ?
C25 C49 C54 F20 -2.1(6) . . . . ?
C50 C49 C54 C53 -1.0(7) . . . . ?
C25 C49 C54 C53 177.0(4) . . . . ?
F19 C53 C54 F20 -0.4(7) . . . . ?
C52 C53 C54 F20 -179.7(4) . . . . ?
F19 C53 C54 C49 -179.6(4) . . . . ?
C52 C53 C54 C49 1.1(7) . . . . ?
C30 C1 N1 C4 176.3(5) . . . . ?
C2 C1 N1 C4 -2.8(6) . . . . ?
C30 C1 N1 Cu1 5.3(7) . . . . ?
C2 C1 N1 Cu1 -173.9(4) . . . . ?
C5 C4 N1 C1 -176.8(5) . . . . ?
C3 C4 N1 C1 2.2(6) . . . . ?
C5 C4 N1 Cu1 -5.6(7) . . . . ?
C3 C4 N1 Cu1 173.4(4) . . . . ?
C10 C9 N2 C6 175.6(4) . . . . ?
C8 C9 N2 C6 -2.1(5) . . . . ?
C10 C9 N2 Cu1 -16.2(6) . . . . ?
C8 C9 N2 Cu1 166.2(3) . . . . ?
C5 C6 N2 C9 -176.7(4) . . . . ?
C7 C6 N2 C9 1.8(5) . . . . ?
C5 C6 N2 Cu1 15.3(6) . . . . ?
C7 C6 N2 Cu1 -166.2(3) . . . . ?
C15 C14 N3 C11 -174.3(4) . . . . ?
C13 C14 N3 C11 2.2(5) . . . . ?
C15 C14 N3 Cu1 -8.6(6) . . . . ?
C13 C14 N3 Cu1 167.9(3) . . . . ?
C10 C11 N3 C14 177.2(4) . . . . ?
C12 C11 N3 C14 -2.1(5) . . . . ?
C10 C11 N3 Cu1 10.9(6) . . . . ?
C12 C11 N3 Cu1 -168.4(3) . . . . ?
C15 C16 N4 C19 173.2(4) . . . . ?
C17 C16 N4 C19 -2.1(5) . . . . ?
C15 C16 N4 Cu2 4.9(6) . . . . ?
C17 C16 N4 Cu2 -170.4(3) . . . . ?
C20 C19 N4 C16 -175.6(4) . . . . ?
C18 C19 N4 C16 2.6(5) . . . . ?
C20 C19 N4 Cu2 -7.0(6) . . . . ?
C18 C19 N4 Cu2 171.2(3) . . . . ?
C25 C24 N5 C21 174.7(4) . . . . ?
C23 C24 N5 C21 -2.0(5) . . . . ?
C25 C24 N5 Cu2 -12.6(6) . . . . ?
C23 C24 N5 Cu2 170.7(3) . . . . ?
C20 C21 N5 C24 -172.5(4) . . . . ?
C22 C21 N5 C24 2.6(5) . . . . ?
C20 C21 N5 Cu2 14.7(6) . . . . ?
C22 C21 N5 Cu2 -170.3(3) . . . . ?
C30 C29 N6 C26 -175.5(5) . . . . ?
C28 C29 N6 C26 0.3(6) . . . . ?
C30 C29 N6 Cu2 -8.1(7) . . . . ?
C28 C29 N6 Cu2 167.6(4) . . . . ?
C25 C26 N6 C29 175.9(5) . . . . ?
C27 C26 N6 C29 -0.5(5) . . . . ?
C25 C26 N6 Cu2 8.7(7) . . . . ?
C27 C26 N6 Cu2 -167.8(3) . . . . ?
C14 N3 Cu1 N1 84.4(4) . . . . ?
C11 N3 Cu1 N1 -112.3(4) . . . . ?
C14 N3 Cu1 N2 173.9(4) . . . . ?
C11 N3 Cu1 N2 -22.8(3) . . . . ?
C14 N3 Cu1 Cl1 -70.3(4) . . . . ?
C11 N3 Cu1 Cl1 92.9(3) . . . . ?
C1 N1 Cu1 N3 -86.9(5) . . . . ?
C4 N1 Cu1 N3 103.7(4) . . . . ?
C1 N1 Cu1 N2 -176.5(4) . . . . ?
C4 N1 Cu1 N2 14.1(4) . . . . ?
C1 N1 Cu1 Cl1 67.6(4) . . . . ?
C4 N1 Cu1 Cl1 -101.9(4) . . . . ?
C9 N2 Cu1 N3 25.7(4) . . . . ?
C6 N2 Cu1 N3 -168.2(4) . . . . ?
C9 N2 Cu1 N1 175.0(4) . . . . ?
C6 N2 Cu1 N1 -18.9(4) . . . . ?
C9 N2 Cu1 Cl1 -78.4(4) . . . . ?
C6 N2 Cu1 Cl1 87.7(4) . . . . ?
C16 N4 Cu2 N6 -86.8(5) . . . . ?
C19 N4 Cu2 N6 107.0(4) . . . . ?
C16 N4 Cu2 N5 -177.3(4) . . . . ?
C19 N4 Cu2 N5 16.5(4) . . . . ?
C16 N4 Cu2 Cl2 73.6(4) . . . . ?
C19 N4 Cu2 Cl2 -92.6(3) . . . . ?
C29 N6 Cu2 N4 90.2(5) . . . . ?
C26 N6 Cu2 N4 -104.8(4) . . . . ?
C29 N6 Cu2 N5 -179.0(4) . . . . ?
C26 N6 Cu2 N5 -14.1(4) . . . . ?
C29 N6 Cu2 Cl2 -69.8(4) . . . . ?
C26 N6 Cu2 Cl2 95.2(4) . . . . ?
C24 N5 Cu2 N4 168.3(4) . . . . ?
C21 N5 Cu2 N4 -20.3(4) . . . . ?
C24 N5 Cu2 N6 16.2(4) . . . . ?
C21 N5 Cu2 N6 -172.3(4) . . . . ?
C24 N5 Cu2 Cl2 -90.2(4) . . . . ?
C21 N5 Cu2 Cl2 81.2(4) . . . . ?
Cl8T C1T Cl4T Cl2U 137.2(18) . . . 2_645 ?
Cl1T C1T Cl4T Cl2U -120.0(12) . . . 2_645 ?
Cl7T C1T Cl4T Cl2U 101.0(15) . . . 2_645 ?
Cl5T C1T Cl4T Cl2U 111.1(11) . . . 2_645 ?
Cl6T C1T Cl4T Cl2U -133.6(14) . . . 2_645 ?
Cl3T C1T Cl4T Cl2U 110.7(11) . . . 2_645 ?
Cl9T C1T Cl4T Cl2U -113.2(14) . . . 2_645 ?
Cl2T C1T Cl4T Cl2U 140.4(18) . . . 2_645 ?
Cl1U C1U Cl2U Cl4T 94(2) . . . 2_655 ?
Cl3U C1U Cl2U Cl4T -29(3) . . . 2_655 ?
