#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:35:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179068 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303010.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_4303010
loop_
_publ_author_name
'Michael Schmittel'
'Bice He'
'Jian Fan'
'Jan W. Bats'
'Marianne Engeser'
'Marc Schlosser'
'Hans-Jörg Deiseroth'
_publ_section_title
;
Cap for Copper(I) Ions! Metallosupramolecular Solid and Solution State
Structures on the Basis of the Dynamic Tetrahedral [Cu(phenAr2)(py)2]+ Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8200
_journal_paper_doi               10.1021/ic900657w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C125 H98 Cl11 Cu2 F12 N8 P2'
_chemical_formula_weight         2519.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.457(11)
_cell_length_b                   26.457(11)
_cell_length_c                   102.846(8)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      1.8
_cell_volume                     62345(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       118
_diffrn_reflns_limit_l_min       -118
_diffrn_reflns_number            151831
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7698
_exptl_absorpt_correction_T_min  0.7019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Crystal description with 8 faces,

 X-SHAPE 1.06 (STOE & Cie, 1999)

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23166
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         22134
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                6658
_reflns_number_total             22134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900657w_si_002_4.cif
_cod_data_source_block           5
_cod_original_cell_volume        62345(37)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4303010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.22456(3) -0.16681(3) 0.124378(7) 0.1002(3) Uani 1 1 d . . .
Cu2 Cu 0.08200(3) 0.27086(3) -0.042177(6) 0.0856(2) Uani 1 1 d . . .
C1 C 0.1101(3) -0.1668(3) 0.12911(7) 0.1088(19) Uani 1 1 d . . .
C2 C 0.0671(3) -0.1506(4) 0.12647(8) 0.142(3) Uani 1 1 d . . .
H2A H 0.0350 -0.1632 0.1319 0.171 Uiso 1 1 calc R . .
C3 C 0.0731(4) -0.1172(4) 0.11603(8) 0.134(3) Uani 1 1 d . . .
H3A H 0.0455 -0.1062 0.1142 0.161 Uiso 1 1 calc R . .
C4 C 0.1211(3) -0.0996(3) 0.10811(7) 0.116(2) Uani 1 1 d . . .
C5 C 0.1306(3) -0.0647(3) 0.09636(7) 0.122(2) Uani 1 1 d . . .
H5A H 0.1037 -0.0536 0.0940 0.146 Uiso 1 1 calc R . .
C6 C 0.1764(4) -0.0494(3) 0.08927(7) 0.122(2) Uani 1 1 d . . .
H6A H 0.1817 -0.0268 0.0819 0.146 Uiso 1 1 calc R . .
C7 C 0.2197(3) -0.0656(3) 0.09220(7) 0.1058(19) Uani 1 1 d . . .
C8 C 0.2691(4) -0.0502(3) 0.08508(7) 0.130(2) Uani 1 1 d . . .
H8A H 0.2756 -0.0283 0.0776 0.157 Uiso 1 1 calc R . .
C9 C 0.3094(3) -0.0660(3) 0.08867(8) 0.131(2) Uani 1 1 d . . .
H9A H 0.3428 -0.0549 0.0837 0.157 Uiso 1 1 calc R . .
C10 C 0.2986(3) -0.0989(3) 0.09981(6) 0.1011(18) Uani 1 1 d . . .
C11 C 0.1615(3) -0.1172(3) 0.11129(6) 0.0953(17) Uani 1 1 d . . .
C12 C 0.2117(3) -0.0997(2) 0.10362(6) 0.0900(16) Uani 1 1 d . . .
C13 C 0.0996(3) -0.2085(4) 0.14073(8) 0.111(2) Uani 1 1 d . . .
C14 C 0.0682(3) -0.2670(4) 0.13930(7) 0.118(2) Uani 1 1 d . . .
C15 C 0.0620(3) -0.3022(3) 0.15011(8) 0.119(2) Uani 1 1 d . . .
C16 C 0.0871(3) -0.2779(4) 0.16190(7) 0.115(2) Uani 1 1 d . . .
C17 C 0.1172(3) -0.2188(4) 0.16324(8) 0.129(2) Uani 1 1 d . . .
C18 C 0.1237(3) -0.1830(3) 0.15268(9) 0.124(2) Uani 1 1 d . . .
C19 C 0.0392(4) -0.2928(3) 0.12649(7) 0.147(3) Uani 1 1 d . . .
H19A H 0.0484 -0.2619 0.1204 0.220 Uiso 1 1 calc R . .
H19B H -0.0023 -0.3151 0.1277 0.220 Uiso 1 1 calc R . .
H19C H 0.0531 -0.3177 0.1232 0.220 Uiso 1 1 calc R . .
C20 C 0.0247(4) -0.3705(4) 0.14852(8) 0.172(3) Uani 1 1 d . . .
H20A H 0.0244 -0.3889 0.1566 0.258 Uiso 1 1 calc R . .
H20B H 0.0414 -0.3828 0.1418 0.258 Uiso 1 1 calc R . .
H20C H -0.0146 -0.3813 0.1462 0.258 Uiso 1 1 calc R . .
C21 C 0.1467(4) -0.1923(4) 0.17612(9) 0.185(4) Uani 1 1 d . . .
H21A H 0.1375 -0.2229 0.1823 0.277 Uiso 1 1 calc R . .
H21B H 0.1329 -0.1672 0.1793 0.277 Uiso 1 1 calc R . .
H21C H 0.1882 -0.1701 0.1749 0.277 Uiso 1 1 calc R . .
C22 C 0.1565(4) -0.1168(4) 0.15440(8) 0.159(3) Uani 1 1 d . . .
H22A H 0.1703 -0.1073 0.1632 0.238 Uiso 1 1 calc R . .
H22B H 0.1308 -0.1020 0.1525 0.238 Uiso 1 1 calc R . .
H22C H 0.1892 -0.0996 0.1486 0.238 Uiso 1 1 calc R . .
C23 C 0.0793(3) -0.3164(4) 0.17275(8) 0.1400(18) Uani 1 1 d U . .
C24 C 0.0383(3) -0.3325(3) 0.18194(7) 0.1367(17) Uani 1 1 d U . .
H24A H 0.0126 -0.3182 0.1816 0.164 Uiso 1 1 calc R . .
C25 C 0.0331(3) -0.3704(3) 0.19192(7) 0.1316(16) Uani 1 1 d U . .
H25A H 0.0014 -0.3827 0.1975 0.158 Uiso 1 1 calc R . .
C26 C 0.1080(3) -0.3756(4) 0.18475(8) 0.1544(18) Uani 1 1 d U . .
H26A H 0.1342 -0.3893 0.1854 0.185 Uiso 1 1 calc R . .
C27 C 0.1125(3) -0.3408(4) 0.17394(8) 0.1566(18) Uani 1 1 d U . .
H27A H 0.1395 -0.3347 0.1675 0.188 Uiso 1 1 calc R . .
C28 C 0.3411(3) -0.1166(4) 0.10396(7) 0.1056(19) Uani 1 1 d . . .
C29 C 0.3903(4) -0.0788(3) 0.11133(7) 0.118(2) Uani 1 1 d . . .
C30 C 0.4318(3) -0.0940(4) 0.11482(7) 0.123(2) Uani 1 1 d . . .
C31 C 0.4262(4) -0.1448(5) 0.11115(9) 0.126(2) Uani 1 1 d . . .
C32 C 0.3822(4) -0.1811(4) 0.10293(10) 0.147(3) Uani 1 1 d . . .
C33 C 0.3373(3) -0.1662(4) 0.09977(8) 0.135(2) Uani 1 1 d . . .
C34 C 0.3977(3) -0.0201(4) 0.11505(8) 0.162(3) Uani 1 1 d . . .
H34A H 0.4327 0.0014 0.1201 0.243 Uiso 1 1 calc R . .
H34B H 0.3647 -0.0258 0.1201 0.243 Uiso 1 1 calc R . .
H34C H 0.4003 0.0015 0.1073 0.243 Uiso 1 1 calc R . .
C35 C 0.4860(4) -0.0510(4) 0.12285(9) 0.188(4) Uani 1 1 d . . .
H35A H 0.5101 -0.0680 0.1244 0.282 Uiso 1 1 calc R . .
H35B H 0.4736 -0.0432 0.1310 0.282 Uiso 1 1 calc R . .
H35C H 0.5079 -0.0152 0.1181 0.282 Uiso 1 1 calc R . .
C36 C 0.3730(4) -0.2394(5) 0.09852(13) 0.238(6) Uani 1 1 d . . .
H36A H 0.4055 -0.2435 0.1012 0.358 Uiso 1 1 calc R . .
H36B H 0.3699 -0.2418 0.0892 0.358 Uiso 1 1 calc R . .
H36C H 0.3378 -0.2700 0.1023 0.358 Uiso 1 1 calc R . .
C37 C 0.2852(4) -0.2082(4) 0.09063(11) 0.202(4) Uani 1 1 d . . .
H37A H 0.2595 -0.1929 0.0894 0.304 Uiso 1 1 calc R . .
H37B H 0.2642 -0.2462 0.0945 0.304 Uiso 1 1 calc R . .
H37C H 0.3004 -0.2112 0.0824 0.304 Uiso 1 1 calc R . .
C38 C 0.4684(3) -0.1648(4) 0.11458(8) 0.1396(18) Uani 1 1 d U . .
C39 C 0.5177(3) -0.1482(3) 0.10763(7) 0.1367(17) Uani 1 1 d U . .
H39A H 0.5257 -0.1244 0.1004 0.164 Uiso 1 1 calc R . .
C40 C 0.5555(3) -0.1662(3) 0.11123(7) 0.1333(17) Uani 1 1 d U . .
H40A H 0.5888 -0.1530 0.1061 0.160 Uiso 1 1 calc R . .
C41 C 0.5036(3) -0.2130(4) 0.12751(8) 0.1508(18) Uani 1 1 d U . .
H41A H 0.4961 -0.2369 0.1347 0.181 Uiso 1 1 calc R . .
C42 C 0.4631(3) -0.1952(4) 0.12488(8) 0.1547(18) Uani 1 1 d U . .
H42A H 0.4321 -0.2053 0.1305 0.186 Uiso 1 1 calc R . .
C43 C 0.0339(3) 0.3553(2) -0.03787(6) 0.0904(16) Uani 1 1 d . . .
C44 C 0.0280(3) 0.4027(3) -0.04061(7) 0.131(2) Uani 1 1 d . . .
H44A H 0.0030 0.4099 -0.0356 0.157 Uiso 1 1 calc R . .
C45 C 0.0594(3) 0.4403(3) -0.05080(8) 0.130(2) Uani 1 1 d . . .
H45A H 0.0566 0.4732 -0.0526 0.155 Uiso 1 1 calc R . .
C46 C 0.0946(3) 0.4261(3) -0.05802(6) 0.1038(19) Uani 1 1 d . . .
C47 C 0.1296(4) 0.4612(3) -0.06905(8) 0.141(3) Uani 1 1 d . . .
H47A H 0.1269 0.4936 -0.0715 0.169 Uiso 1 1 calc R . .
C48 C 0.1650(4) 0.4488(3) -0.07569(7) 0.139(3) Uani 1 1 d . . .
H48A H 0.1871 0.4731 -0.0825 0.167 Uiso 1 1 calc R . .
C49 C 0.1699(3) 0.3967(3) -0.07244(6) 0.1025(18) Uani 1 1 d . . .
C50 C 0.2055(3) 0.3817(3) -0.07886(7) 0.130(2) Uani 1 1 d . . .
H50A H 0.2298 0.4052 -0.0855 0.156 Uiso 1 1 calc R . .
C51 C 0.2053(3) 0.3316(3) -0.07547(7) 0.122(2) Uani 1 1 d . . .
H51A H 0.2285 0.3203 -0.0800 0.147 Uiso 1 1 calc R . .
C52 C 0.1698(3) 0.2972(2) -0.06512(6) 0.0908(16) Uani 1 1 d . . .
C53 C 0.1348(2) 0.3608(2) -0.06222(5) 0.0842(15) Uani 1 1 d . . .
C54 C 0.0976(3) 0.3766(2) -0.05504(5) 0.0877(15) Uani 1 1 d . . .
C55 C 0.0002(3) 0.3160(3) -0.02668(7) 0.0977(17) Uani 1 1 d . . .
C56 C 0.0287(3) 0.3251(3) -0.01484(7) 0.1071(19) Uani 1 1 d . . .
C57 C -0.0005(3) 0.2875(3) -0.00431(6) 0.113(2) Uani 1 1 d . . .
C58 C -0.0581(3) 0.2449(3) -0.00581(6) 0.1031(18) Uani 1 1 d . . .
C59 C -0.0875(3) 0.2401(3) -0.01708(7) 0.0993(17) Uani 1 1 d . . .
C60 C -0.0567(3) 0.2759(3) -0.02792(6) 0.0972(17) Uani 1 1 d . . .
C61 C 0.0897(3) 0.3729(3) -0.01313(7) 0.142(3) Uani 1 1 d . . .
H61A H 0.1034 0.3946 -0.0211 0.212 Uiso 1 1 calc R . .
H61B H 0.1139 0.3567 -0.0109 0.212 Uiso 1 1 calc R . .
H61C H 0.0913 0.3983 -0.0063 0.212 Uiso 1 1 calc R . .
C62 C 0.0301(3) 0.2935(4) 0.00843(7) 0.180(4) Uani 1 1 d . . .
H62A H 0.0037 0.2642 0.0144 0.270 Uiso 1 1 calc R . .
H62B H 0.0428 0.3315 0.0120 0.270 Uiso 1 1 calc R . .
H62C H 0.0632 0.2886 0.0070 0.270 Uiso 1 1 calc R . .
C63 C -0.1518(4) 0.1938(3) -0.01826(7) 0.154(3) Uani 1 1 d . . .
H63A H -0.1654 0.1738 -0.0101 0.231 Uiso 1 1 calc R . .
H63B H -0.1564 0.1662 -0.0249 0.231 Uiso 1 1 calc R . .
H63C H -0.1741 0.2121 -0.0205 0.231 Uiso 1 1 calc R . .
C64 C -0.0874(3) 0.2694(3) -0.04040(6) 0.126(2) Uani 1 1 d . . .
H64A H -0.0606 0.2966 -0.0466 0.190 Uiso 1 1 calc R . .
H64B H -0.1189 0.2771 -0.0390 0.190 Uiso 1 1 calc R . .
H64C H -0.1028 0.2304 -0.0436 0.190 Uiso 1 1 calc R . .
C65 C -0.0907(3) 0.2056(3) 0.00543(7) 0.112(2) Uani 1 1 d . . .
C66 C -0.0953(4) 0.1521(4) 0.00675(8) 0.171(4) Uani 1 1 d . . .
H66A H -0.0798 0.1383 0.0005 0.205 Uiso 1 1 calc R . .
C67 C -0.1227(4) 0.1194(4) 0.01740(8) 0.164(4) Uani 1 1 d . . .
H67A H -0.1251 0.0832 0.0178 0.197 Uiso 1 1 calc R . .
C68 C -0.1414(3) 0.1851(3) 0.02559(6) 0.114(2) Uani 1 1 d . . .
H68A H -0.1573 0.1981 0.0319 0.137 Uiso 1 1 calc R . .
C69 C -0.1143(3) 0.2208(3) 0.01513(7) 0.114(2) Uani 1 1 d . . .
H69A H -0.1122 0.2569 0.0148 0.137 Uiso 1 1 calc R . .
C70 C 0.1729(3) 0.2451(3) -0.06120(6) 0.0886(15) Uani 1 1 d . . .
C71 C 0.1295(3) 0.1908(3) -0.06535(5) 0.0919(16) Uani 1 1 d . . .
C72 C 0.1317(3) 0.1407(2) -0.06166(6) 0.0884(16) Uani 1 1 d . . .
C73 C 0.1766(3) 0.1455(3) -0.05460(6) 0.0859(15) Uani 1 1 d . . .
C74 C 0.2200(3) 0.1989(3) -0.05063(6) 0.1055(19) Uani 1 1 d . . .
C75 C 0.2184(3) 0.2505(3) -0.05424(6) 0.0967(17) Uani 1 1 d . . .
C76 C 0.0824(3) 0.1858(3) -0.07455(7) 0.123(2) Uani 1 1 d . . .
H76A H 0.0872 0.2238 -0.0760 0.185 Uiso 1 1 calc R . .
H76B H 0.0448 0.1607 -0.0708 0.185 Uiso 1 1 calc R . .
H76C H 0.0855 0.1696 -0.0827 0.185 Uiso 1 1 calc R . .
C77 C 0.0839(3) 0.0804(3) -0.06637(7) 0.134(2) Uani 1 1 d . . .
H77A H 0.0916 0.0510 -0.0631 0.201 Uiso 1 1 calc R . .
H77B H 0.0836 0.0794 -0.0757 0.201 Uiso 1 1 calc R . .
H77C H 0.0466 0.0730 -0.0633 0.201 Uiso 1 1 calc R . .
C78 C 0.2709(4) 0.2044(3) -0.04235(7) 0.146(3) Uani 1 1 d . . .
H78A H 0.2655 0.1662 -0.0407 0.219 Uiso 1 1 calc R . .
H78B H 0.2722 0.2229 -0.0342 0.219 Uiso 1 1 calc R . .
H78C H 0.3070 0.2274 -0.0469 0.219 Uiso 1 1 calc R . .
C79 C 0.2684(3) 0.3111(3) -0.04997(7) 0.123(2) Uani 1 1 d . . .
H79A H 0.2611 0.3409 -0.0532 0.184 Uiso 1 1 calc R . .
H79B H 0.3047 0.3170 -0.0534 0.184 Uiso 1 1 calc R . .
H79C H 0.2706 0.3129 -0.0407 0.184 Uiso 1 1 calc R . .
C80 C 0.1798(3) 0.0922(3) -0.05142(6) 0.0973(17) Uani 1 1 d . . .
C81 C 0.1467(4) 0.0529(4) -0.04148(8) 0.172(4) Uani 1 1 d . . .
H81A H 0.1210 0.0597 -0.0366 0.206 Uiso 1 1 calc R . .
C82 C 0.1516(4) 0.0063(3) -0.03888(8) 0.159(3) Uani 1 1 d . . .
H82A H 0.1294 -0.0171 -0.0320 0.191 Uiso 1 1 calc R . .
C83 C 0.2144(3) 0.0261(3) -0.05497(6) 0.0962(17) Uani 1 1 d . . .
H83A H 0.2384 0.0175 -0.0600 0.115 Uiso 1 1 calc R . .
C84 C 0.2123(2) 0.0744(3) -0.05827(5) 0.0936(17) Uani 1 1 d . . .
H84A H 0.2335 0.0961 -0.0654 0.112 Uiso 1 1 calc R . .
C85 C 0.0926(8) -0.2925(7) 0.07758(16) 0.232(7) Uani 1 1 d D . .
C86 C 0.0470(13) -0.2957(8) 0.0841(2) 0.339(19) Uani 1 1 d D . .
C87 C 0.0056(9) -0.3491(13) 0.0875(2) 0.44(2) Uani 1 1 d D . .
H87A H -0.0248 -0.3537 0.0928 0.525 Uiso 1 1 calc R . .
C88 C 0.0069(10) -0.3965(9) 0.0835(4) 0.64(4) Uani 1 1 d D . .
H88A H -0.0249 -0.4337 0.0847 0.766 Uiso 1 1 calc R . .
C89 C 0.0547(12) -0.3886(9) 0.0776(2) 0.40(2) Uani 1 1 d D . .
H89A H 0.0599 -0.4205 0.0763 0.475 Uiso 1 1 calc R . .
C90 C 0.0956(8) -0.3367(11) 0.07350(13) 0.292(11) Uani 1 1 d D . .
H90A H 0.1251 -0.3324 0.0679 0.350 Uiso 1 1 calc R . .
N1 N 0.1557(2) -0.1513(2) 0.12215(5) 0.0906(13) Uani 1 1 d . . .
N2 N 0.2522(2) -0.11607(19) 0.10730(5) 0.0925(13) Uani 1 1 d . . .
N3 N 0.0684(2) -0.3899(3) 0.19419(5) 0.1252(14) Uani 1 1 d U . .
N4 N 0.5505(2) -0.1999(3) 0.12101(5) 0.1212(14) Uani 1 1 d U . .
N5 N 0.06720(19) 0.34093(17) -0.04453(4) 0.0816(12) Uani 1 1 d . . .
N6 N 0.13572(19) 0.31082(18) -0.05847(4) 0.0807(11) Uani 1 1 d . . .
N7 N -0.1463(2) 0.1322(2) 0.02716(5) 0.1000(14) Uani 1 1 d . . .
N8 N 0.1855(2) -0.0106(2) -0.04526(5) 0.0912(13) Uani 1 1 d . . .
Cl1 Cl 0.1446(2) -0.2157(2) 0.07577(4) 0.2869(19) Uani 1 1 d . . .
Cl2 Cl 0.0415(3) -0.2373(3) 0.08965(5) 0.348(3) Uani 1 1 d . . .
P1 P 0.0000 0.0000 0.10565(4) 0.1131(10) Uani 1 3 d S . .
P2 P -0.0681(4) 0.4046(3) 0.07445(8) 0.299(3) Uani 1 1 d . . .
F1 F 0.0029(4) -0.0447(3) 0.09723(8) 0.264(3) Uani 1 1 d . . .
F2 F 0.0100(4) 0.0509(3) 0.11358(8) 0.283(4) Uani 1 1 d . . .
F3 F -0.0305(6) 0.3809(6) 0.06773(12) 0.397(7) Uani 1 1 d D . .
F4 F -0.0162(6) 0.4467(5) 0.08210(14) 0.415(8) Uani 1 1 d D . .
F5 F -0.0613(9) 0.4396(7) 0.06219(16) 0.511(11) Uani 1 1 d D . .
F6 F -0.0786(7) 0.3624(6) 0.08579(14) 0.461(9) Uani 1 1 d D . .
F7 F -0.1224(6) 0.3498(7) 0.06795(19) 0.534(12) Uani 1 1 d D . .
F8 F -0.1065(8) 0.4247(9) 0.08002(19) 0.524(12) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N3 Cu1 N4 120.4(2) 14 2_545 ?
N3 Cu1 N1 114.3(2) 14 . ?
N4 Cu1 N1 111.3(2) 2_545 . ?
N3 Cu1 N2 111.2(2) 14 . ?
N4 Cu1 N2 112.1(2) 2_545 . ?
N1 Cu1 N2 80.9(2) . . ?
N8 Cu2 N7 119.2(2) 2 11 ?
N8 Cu2 N5 111.26(19) 2 . ?
N7 Cu2 N5 114.39(19) 11 . ?
N8 Cu2 N6 116.44(18) 2 . ?
N7 Cu2 N6 108.6(2) 11 . ?
N5 Cu2 N6 80.89(18) . . ?
N1 C1 C2 124.3(7) . . ?
N1 C1 C13 117.5(6) . . ?
C2 C1 C13 118.1(7) . . ?
C3 C2 C1 119.8(7) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C11 118.5(6) . . ?
C3 C4 C5 122.6(7) . . ?
C11 C4 C5 118.9(7) . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 123.2(7) . . ?
C5 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C8 C7 C12 116.4(6) . . ?
C8 C7 C6 125.5(7) . . ?
C12 C7 C6 118.1(7) . . ?
C7 C8 C9 122.3(7) . . ?
C7 C8 H8A 118.8 . . ?
C9 C8 H8A 118.8 . . ?
C8 C9 C10 117.8(7) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
N2 C10 C9 124.4(6) . . ?
N2 C10 C28 116.3(6) . . ?
C9 C10 C28 119.3(6) . . ?
N1 C11 C4 123.1(6) . . ?
N1 C11 C12 116.3(5) . . ?
C4 C11 C12 120.6(6) . . ?
N2 C12 C11 119.4(5) . . ?
N2 C12 C7 121.6(6) . . ?
C11 C12 C7 119.0(6) . . ?
C14 C13 C18 121.3(7) . . ?
C14 C13 C1 121.3(7) . . ?
C18 C13 C1 117.3(7) . . ?
C13 C14 C15 118.4(7) . . ?
C13 C14 C19 119.7(7) . . ?
C15 C14 C19 121.8(8) . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 C20 120.5(7) . . ?
C14 C15 C20 118.4(8) . . ?
C17 C16 C15 119.6(7) . . ?
C17 C16 C23 121.6(8) . . ?
C15 C16 C23 118.8(8) . . ?
C16 C17 C18 120.2(8) . . ?
C16 C17 C21 119.2(8) . . ?
C18 C17 C21 120.4(8) . . ?
C13 C18 C17 119.3(7) . . ?
C13 C18 C22 121.1(7) . . ?
C17 C18 C22 119.6(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 114.1(7) . . ?
C27 C23 C16 121.0(7) . . ?
C24 C23 C16 124.9(7) . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
N3 C25 C24 126.1(7) . . ?
N3 C25 H25A 116.9 . . ?
C24 C25 H25A 116.9 . . ?
N3 C26 C27 123.7(7) . . ?
N3 C26 H26A 118.1 . . ?
C27 C26 H26A 118.1 . . ?
C23 C27 C26 121.9(8) . . ?
C23 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C33 C28 C29 117.5(7) . . ?
C33 C28 C10 121.4(7) . . ?
C29 C28 C10 120.7(7) . . ?
C30 C29 C28 121.2(7) . . ?
C30 C29 C34 121.1(8) . . ?
C28 C29 C34 117.7(7) . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 C35 119.2(8) . . ?
C29 C30 C35 119.9(8) . . ?
C30 C31 C32 120.8(8) . . ?
C30 C31 C38 124.2(9) . . ?
C32 C31 C38 114.8(9) . . ?
C31 C32 C33 117.8(8) . . ?
C31 C32 C36 123.4(9) . . ?
C33 C32 C36 118.2(10) . . ?
C28 C33 C32 121.3(8) . . ?
C28 C33 C37 119.7(8) . . ?
C32 C33 C37 118.9(9) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C38 C39 115.0(7) . . ?
C42 C38 C31 122.9(7) . . ?
C39 C38 C31 121.9(7) . . ?
C38 C39 C40 120.0(7) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
N4 C40 C39 127.6(6) . . ?
N4 C40 H40A 116.2 . . ?
C39 C40 H40A 116.2 . . ?
N4 C41 C42 127.1(7) . . ?
N4 C41 H41A 116.4 . . ?
C42 C41 H41A 116.4 . . ?
C38 C42 C41 120.3(7) . . ?
C38 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
N5 C43 C44 123.9(6) . . ?
N5 C43 C55 116.8(5) . . ?
C44 C43 C55 119.3(6) . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 116.8(6) . . ?
C46 C45 H45A 121.6 . . ?
C44 C45 H45A 121.6 . . ?
C45 C46 C54 120.2(6) . . ?
C45 C46 C47 122.7(6) . . ?
C54 C46 C47 117.1(6) . . ?
C48 C47 C46 122.7(7) . . ?
C48 C47 H47A 118.6 . . ?
C46 C47 H47A 118.6 . . ?
C47 C48 C49 121.0(7) . . ?
C47 C48 H48A 119.5 . . ?
C49 C48 H48A 119.5 . . ?
C50 C49 C53 119.0(6) . . ?
C50 C49 C48 123.7(6) . . ?
C53 C49 C48 117.2(6) . . ?
C49 C50 C51 119.3(7) . . ?
C49 C50 H50A 120.3 . . ?
C51 C50 H50A 120.3 . . ?
C50 C51 C52 119.7(6) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
N6 C52 C51 122.9(6) . . ?
N6 C52 C70 118.6(5) . . ?
C51 C52 C70 118.5(6) . . ?
N6 C53 C49 121.8(5) . . ?
N6 C53 C54 118.0(5) . . ?
C49 C53 C54 120.1(5) . . ?
C46 C54 N5 121.6(5) . . ?
C46 C54 C53 121.8(5) . . ?
N5 C54 C53 116.5(5) . . ?
C60 C55 C56 121.1(6) . . ?
C60 C55 C43 121.0(6) . . ?
C56 C55 C43 117.8(6) . . ?
C55 C56 C57 119.5(6) . . ?
C55 C56 C61 121.2(6) . . ?
C57 C56 C61 119.3(7) . . ?
C58 C57 C56 118.8(6) . . ?
C58 C57 C62 120.0(6) . . ?
C56 C57 C62 121.2(7) . . ?
C59 C58 C57 121.2(6) . . ?
C59 C58 C65 118.9(6) . . ?
C57 C58 C65 119.8(6) . . ?
C58 C59 C60 119.5(6) . . ?
C58 C59 C63 119.9(6) . . ?
C60 C59 C63 120.5(7) . . ?
C55 C60 C59 119.5(6) . . ?
C55 C60 C64 120.4(6) . . ?
C59 C60 C64 120.2(6) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C69 C65 C66 115.0(7) . . ?
C69 C65 C58 123.7(7) . . ?
C66 C65 C58 121.2(7) . . ?
C67 C66 C65 118.9(7) . . ?
C67 C66 H66A 120.6 . . ?
C65 C66 H66A 120.6 . . ?
N7 C67 C66 128.6(7) . . ?
N7 C67 H67A 115.7 . . ?
C66 C67 H67A 115.7 . . ?
N7 C68 C69 123.6(6) . . ?
N7 C68 H68A 118.2 . . ?
C69 C68 H68A 118.2 . . ?
C65 C69 C68 122.5(7) . . ?
C65 C69 H69A 118.7 . . ?
C68 C69 H69A 118.7 . . ?
C75 C70 C71 120.7(6) . . ?
C75 C70 C52 120.7(6) . . ?
C71 C70 C52 118.6(6) . . ?
C70 C71 C72 119.3(6) . . ?
C70 C71 C76 120.2(6) . . ?
C72 C71 C76 120.3(6) . . ?
C73 C72 C71 120.6(6) . . ?
C73 C72 C77 119.7(6) . . ?
C71 C72 C77 119.6(6) . . ?
C72 C73 C74 120.3(6) . . ?
C72 C73 C80 119.8(6) . . ?
C74 C73 C80 119.9(6) . . ?
C73 C74 C75 119.9(6) . . ?
C73 C74 C78 120.4(6) . . ?
C75 C74 C78 119.6(7) . . ?
C70 C75 C74 119.1(6) . . ?
C70 C75 C79 121.3(6) . . ?
C74 C75 C79 119.6(6) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C84 C80 C81 112.7(6) . . ?
C84 C80 C73 123.9(6) . . ?
C81 C80 C73 123.3(5) . . ?
C82 C81 C80 121.2(7) . . ?
C82 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C81 C82 N8 126.5(7) . . ?
C81 C82 H82A 116.7 . . ?
N8 C82 H82A 116.7 . . ?
N8 C83 C84 126.6(5) . . ?
N8 C83 H83A 116.7 . . ?
C84 C83 H83A 116.7 . . ?
C83 C84 C80 121.9(6) . . ?
C83 C84 H84A 119.0 . . ?
C80 C84 H84A 119.0 . . ?
C90 C85 C86 124.6(11) . . ?
C90 C85 Cl1 129(2) . . ?
C86 C85 Cl1 106.2(19) . . ?
C87 C86 C85 115.6(12) . . ?
C87 C86 Cl2 118(2) . . ?
C85 C86 Cl2 126(2) . . ?
C86 C87 C88 121.6(11) . . ?
C86 C87 H87A 119.2 . . ?
C88 C87 H87A 119.2 . . ?
C89 C88 C87 117.6(12) . . ?
C89 C88 H88A 121.2 . . ?
C87 C88 H88A 121.2 . . ?
C88 C89 C90 122.1(12) . . ?
C88 C89 H89A 119.0 . . ?
C90 C89 H89A 119.0 . . ?
C85 C90 C89 116.9(10) . . ?
C85 C90 H90A 121.5 . . ?
C89 C90 H90A 121.5 . . ?
C1 N1 C11 115.8(5) . . ?
C1 N1 Cu1 131.0(4) . . ?
C11 N1 Cu1 113.1(4) . . ?
C10 N2 C12 117.4(5) . . ?
C10 N2 Cu1 132.2(4) . . ?
C12 N2 Cu1 110.3(4) . . ?
C25 N3 C26 112.0(6) . . ?
C25 N3 Cu1 122.8(5) . 15_445 ?
C26 N3 Cu1 124.8(5) . 15_445 ?
C41 N4 C40 109.7(6) . . ?
C41 N4 Cu1 128.3(5) . 3_655 ?
C40 N4 Cu1 122.0(4) . 3_655 ?
C43 N5 C54 116.9(5) . . ?
C43 N5 Cu2 130.2(4) . . ?
C54 N5 Cu2 112.9(4) . . ?
C52 N6 C53 117.1(5) . . ?
C52 N6 Cu2 131.1(4) . . ?
C53 N6 Cu2 111.7(4) . . ?
C67 N7 C68 111.3(5) . . ?
C67 N7 Cu2 127.4(5) . 12 ?
C68 N7 Cu2 121.2(4) . 12 ?
C83 N8 C82 110.9(5) . . ?
C83 N8 Cu2 122.4(4) . 3 ?
C82 N8 Cu2 126.6(5) . 3 ?
F2 P1 F2 92.6(5) . 3 ?
F2 P1 F2 92.6(5) . 2 ?
F2 P1 F2 92.6(5) 3 2 ?
F2 P1 F1 81.2(4) . 2 ?
F2 P1 F1 97.4(5) 3 2 ?
F2 P1 F1 168.4(4) 2 2 ?
F2 P1 F1 168.4(4) . . ?
F2 P1 F1 81.2(4) 3 . ?
F2 P1 F1 97.4(5) 2 . ?
F1 P1 F1 89.9(5) 2 . ?
F2 P1 F1 97.4(5) . 3 ?
F2 P1 F1 168.4(4) 3 3 ?
F2 P1 F1 81.2(4) 2 3 ?
F1 P1 F1 89.9(5) 2 3 ?
F1 P1 F1 89.9(5) . 3 ?
F8 P2 F4 93.9(7) . . ?
F8 P2 F5 89.7(5) . . ?
F4 P2 F5 101.4(10) . . ?
F8 P2 F6 93.4(9) . . ?
F4 P2 F6 84.7(9) . . ?
F5 P2 F6 173.0(11) . . ?
F8 P2 F3 175.9(9) . . ?
F4 P2 F3 90.1(7) . . ?
F5 P2 F3 88.4(9) . . ?
F6 P2 F3 88.1(5) . . ?
F8 P2 F7 91.1(8) . . ?
F4 P2 F7 168.4(10) . . ?
F5 P2 F7 89.1(10) . . ?
F6 P2 F7 84.6(9) . . ?
F3 P2 F7 85.2(6) . . ?
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
Cu1 N3 1.977(5) 14 ?
Cu1 N4 1.979(5) 2_545 ?
Cu1 N1 2.070(5) . ?
Cu1 N2 2.107(5) . ?
Cu2 N8 1.962(4) 2 ?
Cu2 N7 1.980(5) 11 ?
Cu2 N5 2.091(4) . ?
Cu2 N6 2.108(4) . ?
C1 N1 1.282(7) . ?
C1 C2 1.427(9) . ?
C1 C13 1.554(9) . ?
C2 C3 1.349(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(9) . ?
C3 H3A 0.9300 . ?
C4 C11 1.403(8) . ?
C4 C5 1.463(9) . ?
C5 C6 1.295(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.441(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.369(9) . ?
C7 C12 1.430(8) . ?
C8 C9 1.375(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(8) . ?
C9 H9A 0.9300 . ?
C10 N2 1.321(7) . ?
C10 C28 1.481(8) . ?
C11 N1 1.394(7) . ?
C11 C12 1.408(8) . ?
C12 N2 1.394(7) . ?
C13 C14 1.351(9) . ?
C13 C18 1.393(9) . ?
C14 C15 1.407(9) . ?
C14 C19 1.505(9) . ?
C15 C16 1.378(9) . ?
C15 C20 1.574(10) . ?
C16 C17 1.362(9) . ?
C16 C23 1.455(9) . ?
C17 C18 1.394(9) . ?
C17 C21 1.518(10) . ?
C18 C22 1.527(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C27 1.328(9) . ?
C23 C24 1.338(9) . ?
C24 C25 1.392(8) . ?
C24 H24A 0.9300 . ?
C25 N3 1.295(7) . ?
C25 H25A 0.9300 . ?
C26 N3 1.337(8) . ?
C26 C27 1.411(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.336(9) . ?
C28 C29 1.403(9) . ?
C29 C30 1.392(9) . ?
C29 C34 1.515(10) . ?
C30 C31 1.330(10) . ?
C30 C35 1.549(10) . ?
C31 C32 1.369(11) . ?
C31 C38 1.499(10) . ?
C32 C33 1.463(10) . ?
C32 C36 1.506(11) . ?
C33 C37 1.577(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C42 1.295(9) . ?
C38 C39 1.353(8) . ?
C39 C40 1.356(8) . ?
C39 H39A 0.9300 . ?
C40 N4 1.307(7) . ?
C40 H40A 0.9300 . ?
C41 N4 1.294(7) . ?
C41 C42 1.397(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 N5 1.312(6) . ?
C43 C44 1.368(8) . ?
C43 C55 1.508(8) . ?
C44 C45 1.397(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.383(8) . ?
C45 H45A 0.9300 . ?
C46 C54 1.385(7) . ?
C46 C47 1.465(9) . ?
C47 C48 1.327(9) . ?
C47 H47A 0.9300 . ?
C48 C49 1.488(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.362(8) . ?
C49 C53 1.409(7) . ?
C50 C51 1.366(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.410(8) . ?
C51 H51A 0.9300 . ?
C52 N6 1.317(6) . ?
C52 C70 1.479(8) . ?
C53 N6 1.390(6) . ?
C53 C54 1.448(7) . ?
C54 N5 1.395(6) . ?
C55 C60 1.346(8) . ?
C55 C56 1.389(8) . ?
C56 C57 1.411(8) . ?
C56 C61 1.481(9) . ?
C57 C58 1.377(8) . ?
C57 C62 1.506(9) . ?
C58 C59 1.366(8) . ?
C58 C65 1.505(8) . ?
C59 C60 1.426(8) . ?
C59 C63 1.525(9) . ?
C60 C64 1.482(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C69 1.341(8) . ?
C65 C66 1.364(9) . ?
C66 C67 1.358(9) . ?
C66 H66A 0.9300 . ?
C67 N7 1.313(8) . ?
C67 H67A 0.9300 . ?
C68 N7 1.348(7) . ?
C68 C69 1.374(8) . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
C70 C75 1.343(8) . ?
C70 C71 1.384(8) . ?
C71 C72 1.406(8) . ?
C71 C76 1.515(8) . ?
C72 C73 1.345(8) . ?
C72 C77 1.538(8) . ?
C73 C74 1.364(8) . ?
C73 C80 1.490(8) . ?
C74 C75 1.437(8) . ?
C74 C78 1.540(9) . ?
C75 C79 1.547(8) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C84 1.364(7) . ?
C80 C81 1.407(9) . ?
C81 C82 1.329(9) . ?
C81 H81A 0.9300 . ?
C82 N8 1.355(8) . ?
C82 H82A 0.9300 . ?
C83 N8 1.334(7) . ?
C83 C84 1.350(7) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
C85 C90 1.282(12) . ?
C85 C86 1.347(14) . ?
C85 Cl1 1.806(14) . ?
C86 C87 1.330(14) . ?
C86 Cl2 1.721(15) . ?
C87 C88 1.336(16) . ?
C87 H87A 0.9300 . ?
C88 C89 1.322(16) . ?
C88 H88A 0.9300 . ?
C89 C90 1.322(13) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
N3 Cu1 1.977(5) 15_445 ?
N4 Cu1 1.979(5) 3_655 ?
N7 Cu2 1.980(5) 12 ?
N8 Cu2 1.962(4) 3 ?
P1 F2 1.480(6) . ?
P1 F2 1.480(6) 3 ?
P1 F2 1.480(6) 2 ?
P1 F1 1.498(6) 2 ?
P1 F1 1.498(6) . ?
P1 F1 1.498(6) 3 ?
P2 F8 1.479(12) . ?
P2 F4 1.488(10) . ?
P2 F5 1.521(12) . ?
P2 F6 1.539(12) . ?
P2 F3 1.575(10) . ?
P2 F7 1.591(12) . ?
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 0.2(12) . . . . ?
C13 C1 C2 C3 -176.3(7) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C3 C4 C11 -0.1(12) . . . . ?
C2 C3 C4 C5 178.1(7) . . . . ?
C3 C4 C5 C6 -180.0(8) . . . . ?
C11 C4 C5 C6 -1.8(11) . . . . ?
C4 C5 C6 C7 0.8(12) . . . . ?
C5 C6 C7 C8 -179.5(8) . . . . ?
C5 C6 C7 C12 -0.8(11) . . . . ?
C12 C7 C8 C9 -0.5(11) . . . . ?
C6 C7 C8 C9 178.2(7) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C8 C9 C10 N2 -0.2(11) . . . . ?
C8 C9 C10 C28 -180.0(7) . . . . ?
C3 C4 C11 N1 -0.6(10) . . . . ?
C5 C4 C11 N1 -178.9(6) . . . . ?
C3 C4 C11 C12 -179.1(7) . . . . ?
C5 C4 C11 C12 2.6(10) . . . . ?
N1 C11 C12 N2 -1.1(8) . . . . ?
C4 C11 C12 N2 177.5(5) . . . . ?
N1 C11 C12 C7 178.8(5) . . . . ?
C4 C11 C12 C7 -2.6(9) . . . . ?
C8 C7 C12 N2 0.3(9) . . . . ?
C6 C7 C12 N2 -178.5(6) . . . . ?
C8 C7 C12 C11 -179.6(6) . . . . ?
C6 C7 C12 C11 1.6(9) . . . . ?
N1 C1 C13 C14 -90.4(8) . . . . ?
C2 C1 C13 C14 86.4(9) . . . . ?
N1 C1 C13 C18 89.7(8) . . . . ?
C2 C1 C13 C18 -93.5(8) . . . . ?
C18 C13 C14 C15 -2.2(11) . . . . ?
C1 C13 C14 C15 177.9(6) . . . . ?
C18 C13 C14 C19 175.6(7) . . . . ?
C1 C13 C14 C19 -4.3(10) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C19 C14 C15 C16 -177.6(7) . . . . ?
C13 C14 C15 C20 179.0(7) . . . . ?
C19 C14 C15 C20 1.3(10) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C20 C15 C16 C17 -177.3(7) . . . . ?
C14 C15 C16 C23 -179.9(7) . . . . ?
C20 C15 C16 C23 1.2(11) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C23 C16 C17 C18 -179.7(7) . . . . ?
C15 C16 C17 C21 -177.6(7) . . . . ?
C23 C16 C17 C21 3.9(12) . . . . ?
C14 C13 C18 C17 2.6(11) . . . . ?
C1 C13 C18 C17 -177.5(7) . . . . ?
C14 C13 C18 C22 -177.0(7) . . . . ?
C1 C13 C18 C22 2.9(10) . . . . ?
C16 C17 C18 C13 -0.8(12) . . . . ?
C21 C17 C18 C13 175.6(7) . . . . ?
C16 C17 C18 C22 178.8(7) . . . . ?
C21 C17 C18 C22 -4.8(12) . . . . ?
C17 C16 C23 C27 -100.1(11) . . . . ?
C15 C16 C23 C27 81.4(11) . . . . ?
C17 C16 C23 C24 82.7(11) . . . . ?
C15 C16 C23 C24 -95.8(11) . . . . ?
C27 C23 C24 C25 1.7(13) . . . . ?
C16 C23 C24 C25 179.0(8) . . . . ?
C23 C24 C25 N3 6.0(14) . . . . ?
C24 C23 C27 C26 -6.2(14) . . . . ?
C16 C23 C27 C26 176.3(8) . . . . ?
N3 C26 C27 C23 4.2(15) . . . . ?
N2 C10 C28 C33 91.3(8) . . . . ?
C9 C10 C28 C33 -88.9(9) . . . . ?
N2 C10 C28 C29 -95.6(8) . . . . ?
C9 C10 C28 C29 84.2(9) . . . . ?
C33 C28 C29 C30 -3.9(11) . . . . ?
C10 C28 C29 C30 -177.3(6) . . . . ?
C33 C28 C29 C34 174.5(7) . . . . ?
C10 C28 C29 C34 1.1(10) . . . . ?
C28 C29 C30 C31 0.7(12) . . . . ?
C34 C29 C30 C31 -177.6(8) . . . . ?
C34 C29 C30 C35 1.1(11) . . . . ?
C29 C30 C31 C32 5.6(13) . . . . ?
C35 C30 C31 C32 -173.1(8) . . . . ?
C35 C30 C31 C38 1.8(12) . . . . ?
C30 C31 C32 C33 -8.2(13) . . . . ?
C38 C31 C32 C33 176.4(7) . . . . ?
C30 C31 C32 C36 -179.3(9) . . . . ?
C38 C31 C32 C36 5.3(13) . . . . ?
C29 C28 C33 C32 1.1(11) . . . . ?
C10 C28 C33 C32 174.4(7) . . . . ?
C29 C28 C33 C37 -175.7(7) . . . . ?
C10 C28 C33 C37 -2.4(11) . . . . ?
C31 C32 C33 C28 4.9(12) . . . . ?
C36 C32 C33 C28 176.4(9) . . . . ?
C31 C32 C33 C37 -178.4(8) . . . . ?
C36 C32 C33 C37 -6.8(13) . . . . ?
C30 C31 C38 C42 91.0(12) . . . . ?
C32 C31 C38 C42 -93.8(11) . . . . ?
C30 C31 C38 C39 -83.6(12) . . . . ?
C32 C31 C38 C39 91.7(10) . . . . ?
C42 C38 C39 C40 3.6(13) . . . . ?
C31 C38 C39 C40 178.5(9) . . . . ?
C38 C39 C40 N4 0.7(14) . . . . ?
C39 C38 C42 C41 -5.6(14) . . . . ?
C31 C38 C42 C41 179.5(9) . . . . ?
N4 C41 C42 C38 4.1(16) . . . . ?
N5 C43 C44 C45 -1.6(11) . . . . ?
C55 C43 C44 C45 179.1(7) . . . . ?
C43 C44 C45 C46 1.7(11) . . . . ?
C44 C45 C46 C54 0.1(11) . . . . ?
C44 C45 C46 C47 179.6(7) . . . . ?
C45 C46 C47 C48 177.5(8) . . . . ?
C54 C46 C47 C48 -3.0(12) . . . . ?
C46 C47 C48 C49 1.7(13) . . . . ?
C47 C48 C49 C50 -179.9(8) . . . . ?
C47 C48 C49 C53 1.1(11) . . . . ?
C53 C49 C50 C51 1.6(11) . . . . ?
C48 C49 C50 C51 -177.5(7) . . . . ?
C49 C50 C51 C52 -2.0(11) . . . . ?
C50 C51 C52 N6 0.5(10) . . . . ?
C50 C51 C52 C70 -176.7(7) . . . . ?
C50 C49 C53 N6 0.4(9) . . . . ?
C48 C49 C53 N6 179.5(6) . . . . ?
C50 C49 C53 C54 178.5(6) . . . . ?
C48 C49 C53 C54 -2.4(9) . . . . ?
C45 C46 C54 N5 -2.1(10) . . . . ?
C47 C46 C54 N5 178.4(6) . . . . ?
C45 C46 C54 C53 -178.9(6) . . . . ?
C47 C46 C54 C53 1.6(9) . . . . ?
N6 C53 C54 C46 179.2(5) . . . . ?
C49 C53 C54 C46 1.0(9) . . . . ?
N6 C53 C54 N5 2.3(7) . . . . ?
C49 C53 C54 N5 -175.9(5) . . . . ?
N5 C43 C55 C60 -100.4(7) . . . . ?
C44 C43 C55 C60 79.0(8) . . . . ?
N5 C43 C55 C56 83.6(7) . . . . ?
C44 C43 C55 C56 -97.0(7) . . . . ?
C60 C55 C56 C57 6.9(10) . . . . ?
C43 C55 C56 C57 -177.0(6) . . . . ?
C60 C55 C56 C61 -174.2(6) . . . . ?
C43 C55 C56 C61 1.8(9) . . . . ?
C55 C56 C57 C58 -4.2(10) . . . . ?
C61 C56 C57 C58 177.0(6) . . . . ?
C55 C56 C57 C62 176.1(7) . . . . ?
C61 C56 C57 C62 -2.7(11) . . . . ?
C56 C57 C58 C59 -2.3(10) . . . . ?
C62 C57 C58 C59 177.3(7) . . . . ?
C56 C57 C58 C65 -178.1(6) . . . . ?
C62 C57 C58 C65 1.6(10) . . . . ?
C57 C58 C59 C60 6.1(10) . . . . ?
C65 C58 C59 C60 -178.1(6) . . . . ?
C57 C58 C59 C63 -178.0(6) . . . . ?
C65 C58 C59 C63 -2.2(10) . . . . ?
C56 C55 C60 C59 -3.1(9) . . . . ?
C43 C55 C60 C59 -179.1(5) . . . . ?
C56 C55 C60 C64 175.9(6) . . . . ?
C43 C55 C60 C64 0.0(9) . . . . ?
C58 C59 C60 C55 -3.4(9) . . . . ?
C63 C59 C60 C55 -179.3(6) . . . . ?
C58 C59 C60 C64 177.5(6) . . . . ?
C63 C59 C60 C64 1.6(9) . . . . ?
C59 C58 C65 C69 -94.9(9) . . . . ?
C57 C58 C65 C69 80.9(9) . . . . ?
C59 C58 C65 C66 88.9(9) . . . . ?
C57 C58 C65 C66 -95.3(10) . . . . ?
C69 C65 C66 C67 0.4(13) . . . . ?
C58 C65 C66 C67 176.9(8) . . . . ?
C65 C66 C67 N7 -0.7(17) . . . . ?
C66 C65 C69 C68 -0.4(11) . . . . ?
C58 C65 C69 C68 -176.8(7) . . . . ?
N7 C68 C69 C65 0.8(11) . . . . ?
N6 C52 C70 C75 -101.2(7) . . . . ?
C51 C52 C70 C75 76.1(8) . . . . ?
N6 C52 C70 C71 81.6(7) . . . . ?
C51 C52 C70 C71 -101.1(7) . . . . ?
C75 C70 C71 C72 3.1(8) . . . . ?
C52 C70 C71 C72 -179.7(5) . . . . ?
C75 C70 C71 C76 -172.5(6) . . . . ?
C52 C70 C71 C76 4.6(8) . . . . ?
C70 C71 C72 C73 -2.5(8) . . . . ?
C76 C71 C72 C73 173.1(5) . . . . ?
C70 C71 C72 C77 -179.3(5) . . . . ?
C76 C71 C72 C77 -3.6(8) . . . . ?
C71 C72 C73 C74 1.7(9) . . . . ?
C77 C72 C73 C74 178.4(5) . . . . ?
C71 C72 C73 C80 -176.6(5) . . . . ?
C77 C72 C73 C80 0.2(8) . . . . ?
C72 C73 C74 C75 -1.3(9) . . . . ?
C80 C73 C74 C75 176.9(5) . . . . ?
C80 C73 C74 C78 -2.7(9) . . . . ?
C71 C70 C75 C74 -2.8(9) . . . . ?
C52 C70 C75 C74 -179.9(5) . . . . ?
C71 C70 C75 C79 177.7(5) . . . . ?
C52 C70 C75 C79 0.5(9) . . . . ?
C73 C74 C75 C70 1.9(9) . . . . ?
C78 C74 C75 C70 -178.5(6) . . . . ?
C73 C74 C75 C79 -178.6(6) . . . . ?
C78 C74 C75 C79 1.1(9) . . . . ?
C72 C73 C80 C84 97.3(7) . . . . ?
C74 C73 C80 C84 -80.9(8) . . . . ?
C72 C73 C80 C81 -78.6(9) . . . . ?
C74 C73 C80 C81 103.2(8) . . . . ?
C84 C80 C81 C82 4.5(12) . . . . ?
C73 C80 C81 C82 -179.2(8) . . . . ?
C80 C81 C82 N8 -2.2(16) . . . . ?
N8 C83 C84 C80 1.9(10) . . . . ?
C81 C80 C84 C83 -4.4(10) . . . . ?
C73 C80 C84 C83 179.3(6) . . . . ?
C90 C85 C86 C87 7(3) . . . . ?
Cl1 C85 C86 C87 -174.3(17) . . . . ?
Cl1 C85 C86 Cl2 -1(2) . . . . ?
C85 C86 C87 C88 -6(4) . . . . ?
C86 C87 C88 C89 10(6) . . . . ?
C87 C88 C89 C90 -13(6) . . . . ?
C86 C85 C90 C89 -10(3) . . . . ?
Cl1 C85 C90 C89 171.4(14) . . . . ?
C88 C89 C90 C85 13(4) . . . . ?
C2 C1 N1 C11 -0.9(10) . . . . ?
C13 C1 N1 C11 175.7(6) . . . . ?
C2 C1 N1 Cu1 177.7(5) . . . . ?
C13 C1 N1 Cu1 -5.7(9) . . . . ?
C4 C11 N1 C1 1.1(9) . . . . ?
C12 C11 N1 C1 179.6(6) . . . . ?
C4 C11 N1 Cu1 -177.8(5) . . . . ?
C12 C11 N1 Cu1 0.8(6) . . . . ?
N3 Cu1 N1 C1 -69.7(6) 14 . . . ?
N4 Cu1 N1 C1 70.8(6) 2_545 . . . ?
N3 Cu1 N1 C11 108.9(4) 14 . . . ?
N4 Cu1 N1 C11 -110.6(4) 2_545 . . . ?
N2 Cu1 N1 C11 -0.3(4) . . . . ?
C9 C10 N2 C12 0.0(9) . . . . ?
C28 C10 N2 C12 179.8(6) . . . . ?
C9 C10 N2 Cu1 178.8(5) . . . . ?
C28 C10 N2 Cu1 -1.4(9) . . . . ?
C11 C12 N2 C10 179.8(6) . . . . ?
C7 C12 N2 C10 -0.1(8) . . . . ?
C11 C12 N2 Cu1 0.8(6) . . . . ?
C7 C12 N2 Cu1 -179.1(4) . . . . ?
N3 Cu1 N2 C10 68.2(6) 14 . . . ?
N4 Cu1 N2 C10 -69.7(6) 2_545 . . . ?
N3 Cu1 N2 C12 -112.9(4) 14 . . . ?
N4 Cu1 N2 C12 109.2(4) 2_545 . . . ?
N1 Cu1 N2 C12 -0.2(3) . . . . ?
C24 C25 N3 C26 -7.8(12) . . . . ?
C24 C25 N3 Cu1 178.4(6) . . . 15_445 ?
C27 C26 N3 C25 2.9(12) . . . . ?
C27 C26 N3 Cu1 176.5(7) . . . 15_445 ?
C42 C41 N4 C40 0.2(13) . . . . ?
C42 C41 N4 Cu1 -179.6(7) . . . 3_655 ?
C39 C40 N4 C41 -2.5(12) . . . . ?
C39 C40 N4 Cu1 177.3(7) . . . 3_655 ?
C44 C43 N5 C54 -0.5(9) . . . . ?
C55 C43 N5 C54 178.8(5) . . . . ?
C44 C43 N5 Cu2 -179.5(5) . . . . ?
C55 C43 N5 Cu2 -0.2(8) . . . . ?
C46 C54 N5 C43 2.3(8) . . . . ?
C53 C54 N5 C43 179.2(5) . . . . ?
C46 C54 N5 Cu2 -178.5(5) . . . . ?
C53 C54 N5 Cu2 -1.6(6) . . . . ?
N8 Cu2 N5 C43 64.6(5) 2 . . . ?
N7 Cu2 N5 C43 -74.1(5) 11 . . . ?
N8 Cu2 N5 C54 -114.4(4) 2 . . . ?
N7 Cu2 N5 C54 106.9(4) 11 . . . ?
N6 Cu2 N5 C54 0.5(4) . . . . ?
C51 C52 N6 C53 1.4(8) . . . . ?
C70 C52 N6 C53 178.6(5) . . . . ?
C51 C52 N6 Cu2 -176.4(5) . . . . ?
C70 C52 N6 Cu2 0.7(8) . . . . ?
C49 C53 N6 C52 -1.9(8) . . . . ?
C54 C53 N6 C52 180.0(5) . . . . ?
C49 C53 N6 Cu2 176.4(4) . . . . ?
C54 C53 N6 Cu2 -1.8(6) . . . . ?
N8 Cu2 N6 C52 -72.1(5) 2 . . . ?
N7 Cu2 N6 C52 65.8(5) 11 . . . ?
N5 Cu2 N6 C52 178.6(5) . . . . ?
N8 Cu2 N6 C53 110.0(4) 2 . . . ?
N7 Cu2 N6 C53 -112.1(4) 11 . . . ?
N5 Cu2 N6 C53 0.7(3) . . . . ?
C66 C67 N7 C68 0.9(14) . . . . ?
C66 C67 N7 Cu2 177.3(8) . . . 12 ?
C69 C68 N7 C67 -0.9(10) . . . . ?
C69 C68 N7 Cu2 -177.6(5) . . . 12 ?
C84 C83 N8 C82 0.9(9) . . . . ?
C84 C83 N8 Cu2 176.2(5) . . . 3 ?
C81 C82 N8 C83 -0.7(13) . . . . ?
C81 C82 N8 Cu2 -175.7(8) . . . 3 ?
