#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005307.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_7005307
loop_
_publ_author_name
'Price, Jason R.'
'Lan, Yanhua'
'Brooker, Sally'
_publ_section_title
;
 Pyridazine-bridged copper(I) complexes of bis-bidentate ligands:
 tetranuclear [2 x 2] grid versus dinuclear side-by-side architectures
 as a function of ligand substituents.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1807
_journal_page_last               1820
_journal_paper_doi               10.1039/B700503B
_journal_year                    2007
_chemical_formula_sum            'C109 H110.3 Cu4 F24 N16 O0.65 P4'
_chemical_formula_weight         2478.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.412(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.818(6)
_cell_length_b                   16.454(2)
_cell_length_c                   30.973(5)
_cell_measurement_temperature    89(2)
_cell_volume                     22889(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       'φ and ω 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  0.1817
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96561
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2004)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10188
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1534
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     2704
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0906
_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)+(0.1180P)²+879.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                6248
_reflns_number_total             10308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700503B.txt
_cod_data_source_block           jrp140
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C109 H110.30 Cu4 F24 N16 O0.65 P4'
_cod_database_code               7005307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.14639(3) 1.01273(10) 0.85975(6) 0.0280(5) Uani 1 1 d U . .
Cu2 Cu 0.12847(3) 1.17775(11) 0.93687(6) 0.0294(5) Uani 1 1 d U . .
Cu3 Cu 0.12835(3) 0.83357(11) 0.92798(6) 0.0302(5) Uani 1 1 d U . .
Cu4 Cu 0.12272(3) 0.99663(10) 1.01550(6) 0.0286(5) Uani 1 1 d U A .
N1 N 0.1741(2) 1.0677(6) 0.9086(3) 0.023(2) Uani 1 1 d U . .
N2 N 0.1683(2) 1.1251(6) 0.9357(3) 0.021(2) Uani 1 1 d U . .
N3 N 0.1853(2) 0.9538(6) 0.8523(4) 0.025(2) Uani 1 1 d U . .
N4 N 0.1541(2) 1.2422(7) 0.9882(4) 0.031(2) Uani 1 1 d U . .
N31 N 0.1615(2) 0.8886(7) 0.9719(4) 0.028(2) Uani 1 1 d U . .
N32 N 0.1600(2) 0.9461(7) 1.0018(4) 0.026(2) Uani 1 1 d U . .
N33 N 0.1642(2) 0.7728(7) 0.9110(4) 0.029(2) Uani 1 1 d U . .
N34 N 0.1531(2) 1.0558(7) 1.0630(4) 0.028(2) Uani 1 1 d U . .
N61 N 0.1063(2) 0.9648(7) 0.8604(4) 0.025(2) Uani 1 1 d U . .
N62 N 0.0999(2) 0.9042(7) 0.8850(4) 0.027(2) Uani 1 1 d U . .
N63 N 0.1218(2) 1.0865(7) 0.8124(4) 0.027(2) Uani 1 1 d U . .
N64 N 0.0887(3) 0.7773(7) 0.9341(4) 0.032(2) Uani 1 1 d U . .
N91 N 0.0922(2) 1.1089(7) 0.9436(4) 0.025(2) Uani 1 1 d U . .
N92 N 0.0902(2) 1.0487(7) 0.9711(4) 0.025(2) Uani 1 1 d U A .
N93 N 0.0982(2) 1.2322(7) 0.8866(4) 0.030(2) Uani 1 1 d U A .
N94 N 0.0874(3) 0.9259(7) 1.0265(4) 0.031(2) Uani 1 1 d U . .
C2 C 0.1904(3) 1.1569(8) 0.9664(4) 0.025(2) Uani 1 1 d U . .
C3 C 0.2200(3) 1.1310(8) 0.9719(4) 0.027(3) Uani 1 1 d U . .
H3A H 0.2351 1.1522 0.9946 0.032 Uiso 1 1 calc R . .
C4 C 0.2262(3) 1.0742(8) 0.9433(4) 0.026(3) Uani 1 1 d U . .
H4A H 0.2460 1.0556 0.9451 0.032 Uiso 1 1 calc R . .
C5 C 0.2030(3) 1.0427(8) 0.9109(4) 0.024(2) Uani 1 1 d U . .
C6 C 0.2076(3) 0.9836(8) 0.8805(4) 0.025(3) Uani 1 1 d U . .
H6A H 0.2272 0.9650 0.8805 0.030 Uiso 1 1 calc R . .
C8 C 0.1919(3) 0.8912(8) 0.8237(4) 0.027(2) Uani 1 1 d DU . .
C9 C 0.1768(3) 0.8851(8) 0.7801(4) 0.031(3) Uani 1 1 d DU . .
C10 C 0.1852(3) 0.8265(8) 0.7540(5) 0.034(3) Uani 1 1 d DU . .
H10A H 0.1746 0.8221 0.7244 0.040 Uiso 1 1 calc R . .
C11 C 0.2087(3) 0.7724(8) 0.7685(4) 0.037(3) Uani 1 1 d DU . .
C12 C 0.2229(3) 0.7773(8) 0.8123(4) 0.035(3) Uani 1 1 d DU . .
H12A H 0.2383 0.7401 0.8236 0.042 Uiso 1 1 calc R . .
C13 C 0.2148(3) 0.8353(8) 0.8391(5) 0.031(3) Uani 1 1 d DU . .
H13A H 0.2249 0.8379 0.8690 0.037 Uiso 1 1 calc R . .
C14 C 0.2185(4) 0.7108(9) 0.7383(5) 0.049(4) Uani 1 1 d DU . .
H14A H 0.2376 0.6872 0.7527 0.059 Uiso 1 1 calc R . .
H14B H 0.2208 0.7374 0.7109 0.059 Uiso 1 1 calc R . .
H14C H 0.2036 0.6676 0.7317 0.059 Uiso 1 1 calc R . .
C15 C 0.1512(3) 0.9423(8) 0.7617(5) 0.033(3) Uani 1 1 d DU . .
H15A H 0.1427 0.9270 0.7312 0.040 Uiso 1 1 calc R . .
H15B H 0.1587 0.9982 0.7624 0.040 Uiso 1 1 calc R . .
H15C H 0.1359 0.9384 0.7796 0.040 Uiso 1 1 calc R . .
C16 C 0.1815(3) 1.2200(8) 0.9942(4) 0.027(3) Uani 1 1 d U . .
H16A H 0.1959 1.2447 1.0167 0.032 Uiso 1 1 calc R . .
C18 C 0.1486(3) 1.3114(9) 1.0138(5) 0.041(3) Uani 1 1 d DU . .
C19 C 0.1233(3) 1.3167(9) 1.0318(5) 0.048(3) Uani 1 1 d DU . .
C20 C 0.1197(4) 1.3841(9) 1.0583(5) 0.050(3) Uani 1 1 d DU . .
H20A H 0.1028 1.3874 1.0719 0.060 Uiso 1 1 calc R . .
C21 C 0.1409(3) 1.4462(9) 1.0647(5) 0.055(3) Uani 1 1 d DU . .
C22 C 0.1650(4) 1.4442(10) 1.0444(5) 0.055(3) Uani 1 1 d DU . .
H22A H 0.1787 1.4882 1.0470 0.067 Uiso 1 1 calc R . .
C23 C 0.1687(4) 1.3769(9) 1.0205(5) 0.051(3) Uani 1 1 d DU . .
H23A H 0.1858 1.3740 1.0075 0.061 Uiso 1 1 calc R . .
C24 C 0.1366(4) 1.5175(10) 1.0949(6) 0.070(5) Uani 1 1 d DU . .
H24A H 0.1535 1.5196 1.1200 0.084 Uiso 1 1 calc R . .
H24B H 0.1181 1.5100 1.1057 0.084 Uiso 1 1 calc R . .
H24C H 0.1356 1.5685 1.0783 0.084 Uiso 1 1 calc R . .
C25 C 0.1010(3) 1.2509(9) 1.0243(5) 0.051(4) Uani 1 1 d DU . .
H25A H 0.1110 1.1986 1.0320 0.061 Uiso 1 1 calc R . .
H25B H 0.0911 1.2504 0.9932 0.061 Uiso 1 1 calc R . .
H25C H 0.0862 1.2600 1.0427 0.061 Uiso 1 1 calc R . .
C32 C 0.1847(3) 0.9727(8) 1.0298(4) 0.027(2) Uani 1 1 d U . .
C33 C 0.2127(3) 0.9415(8) 1.0259(5) 0.030(3) Uani 1 1 d U . .
H33A H 0.2303 0.9603 1.0450 0.036 Uiso 1 1 calc R . .
C34 C 0.2146(3) 0.8853(8) 0.9953(4) 0.029(3) Uani 1 1 d U . .
H34A H 0.2335 0.8649 0.9924 0.035 Uiso 1 1 calc R . .
C35 C 0.1890(3) 0.8567(8) 0.9680(4) 0.028(2) Uani 1 1 d U . .
C36 C 0.1888(3) 0.7963(8) 0.9355(4) 0.030(3) Uani 1 1 d U . .
H36A H 0.2071 0.7727 0.9317 0.036 Uiso 1 1 calc R . .
C38 C 0.1666(3) 0.7072(8) 0.8813(4) 0.030(2) Uani 1 1 d DU . .
C39 C 0.1492(3) 0.7067(8) 0.8388(4) 0.032(3) Uani 1 1 d DU . .
C40 C 0.1548(3) 0.6462(8) 0.8104(5) 0.034(3) Uani 1 1 d DU . .
H40A H 0.1444 0.6478 0.7807 0.041 Uiso 1 1 calc R . .
C41 C 0.1747(3) 0.5833(8) 0.8234(4) 0.034(3) Uani 1 1 d DU . .
C42 C 0.1895(3) 0.5823(9) 0.8668(4) 0.036(3) Uani 1 1 d DU . .
H42A H 0.2025 0.5384 0.8770 0.044 Uiso 1 1 calc R . .
C43 C 0.1860(3) 0.6419(8) 0.8953(5) 0.032(3) Uani 1 1 d DU . .
H43A H 0.1966 0.6397 0.9249 0.038 Uiso 1 1 calc R . .
C44 C 0.1806(4) 0.5195(9) 0.7907(5) 0.047(4) Uani 1 1 d DU . .
H44A H 0.1664 0.5261 0.7629 0.057 Uiso 1 1 calc R . .
H44B H 0.1784 0.4652 0.8027 0.057 Uiso 1 1 calc R . .
H44C H 0.2009 0.5260 0.7856 0.057 Uiso 1 1 calc R . .
C45 C 0.1265(3) 0.7711(8) 0.8229(5) 0.038(4) Uani 1 1 d DU . .
H45A H 0.1210 0.7690 0.7907 0.045 Uiso 1 1 calc R . .
H45B H 0.1349 0.8246 0.8321 0.045 Uiso 1 1 calc R . .
H45C H 0.1088 0.7617 0.8356 0.045 Uiso 1 1 calc R . .
C46 C 0.1800(3) 1.0315(8) 1.0608(4) 0.027(3) Uani 1 1 d U . .
H46A H 0.1966 1.0538 1.0805 0.032 Uiso 1 1 calc R . .
C48 C 0.1507(3) 1.1177(8) 1.0932(4) 0.032(2) Uani 1 1 d DU . .
C49 C 0.1266(3) 1.1180(8) 1.1153(4) 0.034(3) Uani 1 1 d DU . .
C50 C 0.1233(3) 1.1827(8) 1.1423(5) 0.038(3) Uani 1 1 d DU . .
H50A H 0.1073 1.1816 1.1576 0.045 Uiso 1 1 calc R . .
C51 C 0.1423(3) 1.2494(8) 1.1481(5) 0.040(3) Uani 1 1 d DU . .
C52 C 0.1665(3) 1.2475(9) 1.1265(4) 0.038(3) Uani 1 1 d DU . .
H52A H 0.1801 1.2916 1.1301 0.046 Uiso 1 1 calc R . .
C53 C 0.1708(3) 1.1830(8) 1.1000(4) 0.034(3) Uani 1 1 d DU . .
H53A H 0.1876 1.1828 1.0863 0.041 Uiso 1 1 calc R . .
C54 C 0.1369(4) 1.3202(9) 1.1762(5) 0.055(4) Uani 1 1 d DU . .
H54A H 0.1335 1.3002 1.2046 0.066 Uiso 1 1 calc R . .
H54B H 0.1194 1.3505 1.1612 0.066 Uiso 1 1 calc R . .
H54C H 0.1543 1.3560 1.1811 0.066 Uiso 1 1 calc R . .
C55 C 0.1051(3) 1.0480(8) 1.1104(5) 0.040(4) Uani 1 1 d DU . .
H55A H 0.0939 1.0497 1.1343 0.048 Uiso 1 1 calc R . .
H55B H 0.1161 0.9967 1.1118 0.048 Uiso 1 1 calc R . .
H55C H 0.0913 1.0520 1.0820 0.048 Uiso 1 1 calc R . .
C62 C 0.0710(3) 0.8784(9) 0.8813(5) 0.030(2) Uani 1 1 d U . .
C63 C 0.0476(3) 0.9152(9) 0.8515(5) 0.035(3) Uani 1 1 d U . .
H63A H 0.0277 0.8966 0.8489 0.042 Uiso 1 1 calc R . .
C64 C 0.0540(3) 0.9778(9) 0.8264(5) 0.035(3) Uani 1 1 d U . .
H64A H 0.0388 1.0038 0.8058 0.042 Uiso 1 1 calc R . .
C65 C 0.0841(3) 1.0036(8) 0.8318(4) 0.026(2) Uani 1 1 d U . .
C66 C 0.0936(3) 1.0678(8) 0.8052(4) 0.029(3) Uani 1 1 d U . .
H66A H 0.0796 1.0953 0.7833 0.034 Uiso 1 1 calc R . .
C68 C 0.1331(3) 1.1458(8) 0.7867(4) 0.027(2) Uani 1 1 d DU . .
C69 C 0.1244(3) 1.1541(8) 0.7416(4) 0.033(3) Uani 1 1 d DU . .
C70 C 0.1396(3) 1.2111(8) 0.7217(5) 0.037(3) Uani 1 1 d DU . .
H70A H 0.1350 1.2150 0.6904 0.044 Uiso 1 1 calc R . .
C71 C 0.1611(3) 1.2630(8) 0.7444(4) 0.037(3) Uani 1 1 d DU . .
C72 C 0.1686(3) 1.2542(8) 0.7891(4) 0.034(3) Uani 1 1 d DU . .
H72A H 0.1835 1.2884 0.8056 0.041 Uiso 1 1 calc R . .
C73 C 0.1552(3) 1.1969(8) 0.8100(5) 0.030(3) Uani 1 1 d DU . .
H73A H 0.1609 1.1914 0.8411 0.036 Uiso 1 1 calc R . .
C74 C 0.1765(4) 1.3235(10) 0.7193(5) 0.055(4) Uani 1 1 d DU . .
H74A H 0.1819 1.3721 0.7374 0.066 Uiso 1 1 calc R . .
H74B H 0.1630 1.3388 0.6919 0.066 Uiso 1 1 calc R . .
H74C H 0.1945 1.2987 0.7125 0.066 Uiso 1 1 calc R . .
C75 C 0.1018(3) 1.0999(9) 0.7131(5) 0.044(4) Uani 1 1 d DU . .
H75A H 0.1032 1.0449 0.7255 0.052 Uiso 1 1 calc R . .
H75B H 0.1058 1.0982 0.6832 0.052 Uiso 1 1 calc R . .
H75C H 0.0817 1.1215 0.7122 0.052 Uiso 1 1 calc R . .
C76 C 0.0667(3) 0.8104(9) 0.9074(5) 0.032(3) Uani 1 1 d U . .
H76A H 0.0473 0.7887 0.9052 0.039 Uiso 1 1 calc R . .
C78 C 0.0808(3) 0.7139(8) 0.9619(5) 0.033(2) Uani 1 1 d DU . .
C79 C 0.0975(3) 0.6426(8) 0.9705(5) 0.036(3) Uani 1 1 d DU . .
C80 C 0.0868(3) 0.5828(9) 0.9941(5) 0.039(3) Uani 1 1 d DU . .
H80A H 0.0969 0.5322 0.9980 0.047 Uiso 1 1 calc R . .
C81 C 0.0618(3) 0.5930(8) 1.0126(5) 0.044(3) Uani 1 1 d DU . .
C82 C 0.0469(3) 0.6667(8) 1.0060(5) 0.039(3) Uani 1 1 d DU . .
H82A H 0.0302 0.6760 1.0194 0.047 Uiso 1 1 calc R . .
C83 C 0.0557(3) 0.7254(9) 0.9808(5) 0.036(3) Uani 1 1 d DU . .
H83A H 0.0447 0.7748 0.9758 0.044 Uiso 1 1 calc R . .
C84 C 0.0510(4) 0.5246(9) 1.0381(5) 0.055(4) Uani 1 1 d DU . .
H84A H 0.0385 0.5468 1.0575 0.066 Uiso 1 1 calc R . .
H84B H 0.0682 0.4966 1.0558 0.066 Uiso 1 1 calc R . .
H84C H 0.0394 0.4860 1.0174 0.066 Uiso 1 1 calc R . .
C85 C 0.1249(3) 0.6280(9) 0.9505(5) 0.040(4) Uani 1 1 d DU . .
H85A H 0.1410 0.6646 0.9643 0.047 Uiso 1 1 calc R . .
H85B H 0.1200 0.6386 0.9188 0.047 Uiso 1 1 calc R . .
H85C H 0.1315 0.5715 0.9556 0.047 Uiso 1 1 calc R . .
C92 C 0.0634(3) 1.0127(8) 0.9707(5) 0.030(2) Uani 1 1 d U . .
C93 C 0.0380(3) 1.0382(9) 0.9419(5) 0.034(3) Uani 1 1 d U A .
H93A H 0.0195 1.0116 0.9416 0.041 Uiso 1 1 calc R . .
C94 C 0.0394(3) 1.1004(9) 0.9145(5) 0.034(3) Uani 1 1 d U . .
H94A H 0.0222 1.1194 0.8949 0.041 Uiso 1 1 calc R A .
C95 C 0.0679(3) 1.1372(8) 0.9156(5) 0.028(2) Uani 1 1 d U A .
C96 C 0.0719(3) 1.2026(8) 0.8871(4) 0.027(3) Uani 1 1 d U . .
H96A H 0.0550 1.2250 0.8680 0.033 Uiso 1 1 calc R A .
C98 C 0.0997(3) 1.2922(8) 0.8544(4) 0.033(2) Uani 1 1 d DU . .
C99 C 0.1184(3) 1.3604(8) 0.8629(4) 0.036(3) Uani 1 1 d DU A .
C100 C 0.1171(3) 1.4176(9) 0.8304(4) 0.041(3) Uani 1 1 d DU . .
H10B H 0.1289 1.4651 0.8368 0.049 Uiso 1 1 calc R A .
C101 C 0.0996(3) 1.4103(9) 0.7890(5) 0.048(3) Uani 1 1 d DU A .
C102 C 0.0824(3) 1.3413(8) 0.7806(5) 0.043(3) Uani 1 1 d DU . .
H10C H 0.0703 1.3340 0.7522 0.051 Uiso 1 1 calc R A .
C103 C 0.0821(3) 1.2828(9) 0.8120(4) 0.039(3) Uani 1 1 d DU A .
H10D H 0.0701 1.2358 0.8051 0.046 Uiso 1 1 calc R . .
C104 C 0.1004(4) 1.4732(10) 0.7542(5) 0.068(5) Uani 1 1 d DU . .
H10E H 0.1068 1.5254 0.7682 0.082 Uiso 1 1 calc R A .
H10F H 0.0805 1.4791 0.7358 0.082 Uiso 1 1 calc R . .
H10G H 0.1144 1.4563 0.7357 0.082 Uiso 1 1 calc R . .
C105 C 0.1371(3) 1.3735(10) 0.9076(4) 0.045(4) Uani 1 1 d DU . .
H10H H 0.1476 1.4254 0.9081 0.054 Uiso 1 1 calc R A .
H10I H 0.1516 1.3292 0.9144 0.054 Uiso 1 1 calc R . .
H10J H 0.1243 1.3744 0.9295 0.054 Uiso 1 1 calc R . .
C106 C 0.0632(3) 0.9485(8) 1.0011(5) 0.031(3) Uani 1 1 d U A .
H10K H 0.0450 0.9221 1.0027 0.038 Uiso 1 1 calc R . .
C108 C 0.0833(5) 0.8671(16) 1.0592(10) 0.033(3) Uani 0.65 1 d PDU A 1
C109 C 0.0601(5) 0.8727(15) 1.0821(7) 0.034(3) Uani 0.65 1 d PDU A 1
H10L H 0.0461 0.9157 1.0753 0.041 Uiso 0.65 1 calc PR A 1
C110 C 0.0569(5) 0.8180(11) 1.1141(7) 0.033(3) Uani 0.65 1 d PDU A 1
H11A H 0.0413 0.8254 1.1300 0.040 Uiso 0.65 1 calc PR A 1
C111 C 0.0759(5) 0.7516(12) 1.1240(8) 0.035(3) Uani 0.65 1 d PDU A 1
C112 C 0.0990(5) 0.7472(15) 1.1013(8) 0.035(3) Uani 0.65 1 d PDU A 1
H11B H 0.1119 0.7013 1.1060 0.042 Uiso 0.65 1 calc PR A 1
C113 C 0.1041(5) 0.8052(12) 1.0726(7) 0.034(3) Uani 0.65 1 d PDU A 1
C114 C 0.0715(5) 0.6875(13) 1.1567(7) 0.043(5) Uani 0.65 1 d PDU A 1
H11C H 0.0648 0.6369 1.1411 0.051 Uiso 0.65 1 calc PR A 1
H11D H 0.0564 0.7058 1.1730 0.051 Uiso 0.65 1 calc PR A 1
H11E H 0.0903 0.6779 1.1774 0.051 Uiso 0.65 1 calc PR A 1
C115 C 0.1302(5) 0.7949(14) 1.0491(8) 0.035(4) Uani 0.65 1 d PU A 1
H11F H 0.1230 0.8003 1.0172 0.042 Uiso 0.65 1 calc PR A 1
H11G H 0.1390 0.7411 1.0557 0.042 Uiso 0.65 1 calc PR A 1
H11H H 0.1451 0.8368 1.0592 0.042 Uiso 0.65 1 calc PR A 1
O170 O 0.0177(8) 0.983(2) 1.1514(11) 0.167(12) Uani 0.65 1 d PU B 1
H171 H 0.0097 0.9452 1.1642 0.200 Uiso 0.65 1 d P C 1
H172 H 0.0259 1.0236 1.1640 0.200 Uiso 0.65 1 d P D 1
C118 C 0.0913(10) 0.862(3) 1.0579(18) 0.033(3) Uani 0.35 1 d PDU A 2
C119 C 0.0706(9) 0.846(2) 1.0844(13) 0.035(3) Uani 0.35 1 d PDU A 2
C120 C 0.0758(9) 0.781(2) 1.1132(14) 0.035(3) Uani 0.35 1 d PDU A 2
H120 H 0.0628 0.7722 1.1332 0.042 Uiso 0.35 1 calc PR A 2
C121 C 0.0996(9) 0.728(2) 1.1139(14) 0.036(3) Uani 0.35 1 d PDU A 2
C122 C 0.1187(8) 0.736(2) 1.0848(12) 0.036(3) Uani 0.35 1 d PDU A 2
H122 H 0.1335 0.6972 1.0821 0.043 Uiso 0.35 1 calc PR A 2
C123 C 0.1147(10) 0.806(2) 1.0604(15) 0.034(4) Uani 0.35 1 d PDU A 2
H123 H 0.1292 0.8170 1.0432 0.041 Uiso 0.35 1 calc PR A 2
C124 C 0.1003(10) 0.657(2) 1.1457(13) 0.044(6) Uani 0.35 1 d PDU A 2
H12B H 0.1193 0.6572 1.1667 0.052 Uiso 0.35 1 calc PR A 2
H12C H 0.0980 0.6060 1.1293 0.052 Uiso 0.35 1 calc PR A 2
H12D H 0.0839 0.6631 1.1617 0.052 Uiso 0.35 1 calc PR A 2
C125 C 0.0488(9) 0.912(2) 1.0869(15) 0.039(6) Uani 0.35 1 d PDU A 2
H12E H 0.0547 0.9613 1.0727 0.047 Uiso 0.35 1 calc PR A 2
H12F H 0.0485 0.9242 1.1178 0.047 Uiso 0.35 1 calc PR A 2
H12G H 0.0289 0.8953 1.0718 0.047 Uiso 0.35 1 calc PR A 2
P1 P 0.26833(8) 1.1762(2) 1.09374(13) 0.0339(10) Uani 1 1 d DU . .
F11 F 0.24304(16) 1.2377(5) 1.0689(3) 0.045(2) Uani 1 1 d DU . .
F12 F 0.29276(18) 1.1146(5) 1.1174(3) 0.052(2) Uani 1 1 d DU . .
F13 F 0.28113(17) 1.1700(5) 1.0495(2) 0.042(2) Uani 1 1 d DU . .
F14 F 0.28983(16) 1.2519(5) 1.1092(3) 0.039(2) Uani 1 1 d DU . .
F15 F 0.25513(19) 1.1834(5) 1.1368(3) 0.051(2) Uani 1 1 d DU . .
F16 F 0.24675(17) 1.1025(5) 1.0772(3) 0.046(2) Uani 1 1 d DU . .
P2 P 0.21089(9) 0.6745(3) 1.05374(16) 0.0493(12) Uani 1 1 d U . .
F21 F 0.1916(2) 0.7559(6) 1.0470(3) 0.066(3) Uani 1 1 d U . .
F22 F 0.2311(2) 0.5944(6) 1.0616(3) 0.065(3) Uani 1 1 d U . .
F23 F 0.2051(2) 0.6670(6) 1.1019(3) 0.070(3) Uani 1 1 d U . .
F24 F 0.2395(2) 0.7291(6) 1.0714(3) 0.075(3) Uani 1 1 d U . .
F25 F 0.2175(2) 0.6849(6) 1.0054(3) 0.076(3) Uani 1 1 d U . .
F26 F 0.1821(2) 0.6226(7) 1.0360(4) 0.089(3) Uani 1 1 d U . .
P3 P 0.02279(11) 1.1491(3) 1.0484(2) 0.0691(14) Uani 1 1 d U . .
F31 F -0.0057(2) 1.1415(6) 1.0707(3) 0.073(3) Uani 1 1 d U . .
F32 F 0.0504(2) 1.1516(7) 1.0244(4) 0.084(3) Uani 1 1 d U . .
F33 F 0.0235(3) 1.0531(7) 1.0434(4) 0.102(3) Uani 1 1 d U . .
F34 F 0.0004(2) 1.1527(7) 1.0014(4) 0.091(3) Uani 1 1 d U . .
F35 F 0.0211(2) 1.2445(6) 1.0483(4) 0.085(3) Uani 1 1 d U . .
F36 F 0.0444(3) 1.1529(8) 1.0931(4) 0.104(3) Uani 1 1 d U . .
P4 P 0.0000 0.8352(5) 1.2500 0.081(2) Uani 1 2 d SU . .
F41 F -0.0167(2) 0.8366(7) 1.1993(4) 0.092(3) Uani 1 1 d U . .
F42 F -0.0316(3) 0.8368(9) 1.2643(5) 0.121(4) Uani 1 1 d U . .
F43 F 0.0000 0.7414(10) 1.2500 0.105(4) Uani 1 2 d SU . .
F44 F 0.0000 0.9311(11) 1.2500 0.118(5) Uani 1 2 d SU . .
P5 P 0.0522(3) 1.1375(7) 1.2267(4) 0.090(3) Uani 0.50 1 d PDU . .
F51 F 0.0658(5) 1.2239(11) 1.2199(7) 0.110(5) Uani 0.50 1 d PDU . .
F52 F 0.0382(5) 1.0501(11) 1.2308(8) 0.120(5) Uani 0.50 1 d PDU . .
F53 F 0.0806(4) 1.1125(13) 1.2593(7) 0.096(5) Uani 0.50 1 d PDU . .
F54 F 0.0351(5) 1.1714(14) 1.2630(7) 0.120(5) Uani 0.50 1 d PDU . .
F55 F 0.0244(4) 1.1567(15) 1.1901(7) 0.122(5) Uani 0.50 1 d PDU . .
F56 F 0.0686(5) 1.0983(14) 1.1928(7) 0.120(5) Uani 0.50 1 d PDU . .
C131 C 0.27949(18) 1.0409(6) 0.8538(3) 0.043(3) Uani 1 1 d GU . .
H13B H 0.2966 1.0335 0.8763 0.051 Uiso 1 1 calc R . .
C132 C 0.2617(2) 1.1092(5) 0.8541(3) 0.043(3) Uani 1 1 d GU . .
H13C H 0.2667 1.1485 0.8769 0.051 Uiso 1 1 calc R . .
C133 C 0.2366(2) 1.1201(5) 0.8212(3) 0.044(3) Uani 1 1 d GU . .
H13D H 0.2244 1.1668 0.8214 0.053 Uiso 1 1 calc R . .
C134 C 0.22929(18) 1.0626(6) 0.7879(3) 0.048(3) Uani 1 1 d GU . .
H13E H 0.2121 1.0700 0.7653 0.058 Uiso 1 1 calc R . .
C135 C 0.2471(2) 0.9943(6) 0.7876(3) 0.048(3) Uani 1 1 d GU . .
H13F H 0.2421 0.9550 0.7648 0.057 Uiso 1 1 calc R . .
C136 C 0.2722(2) 0.9834(5) 0.8205(3) 0.047(3) Uani 1 1 d GU . .
H13G H 0.2843 0.9367 0.8203 0.056 Uiso 1 1 calc R . .
C141 C 0.2696(2) 0.5892(7) 0.8577(4) 0.060(3) Uani 1 1 d GU . .
H14D H 0.2536 0.6155 0.8675 0.072 Uiso 1 1 calc R . .
C142 C 0.2661(2) 0.5105(7) 0.8412(4) 0.064(3) Uani 1 1 d GU . .
H14E H 0.2477 0.4829 0.8397 0.076 Uiso 1 1 calc R . .
C143 C 0.2895(3) 0.4721(5) 0.8270(4) 0.070(4) Uani 1 1 d GU . .
H14F H 0.2871 0.4183 0.8157 0.083 Uiso 1 1 calc R . .
C144 C 0.3164(2) 0.5124(7) 0.8292(4) 0.067(4) Uani 1 1 d GU . .
H14G H 0.3324 0.4862 0.8194 0.081 Uiso 1 1 calc R . .
C145 C 0.3199(2) 0.5911(7) 0.8456(4) 0.066(3) Uani 1 1 d GU . .
H14H H 0.3383 0.6187 0.8472 0.080 Uiso 1 1 calc R . .
C146 C 0.2965(3) 0.6296(5) 0.8599(4) 0.062(3) Uani 1 1 d GU . .
H14I H 0.2989 0.6834 0.8712 0.075 Uiso 1 1 calc R . .
C151 C 0.0305(3) 1.3289(8) 0.9470(4) 0.087(4) Uani 1 1 d GU . .
H15D H 0.0293 1.3060 0.9748 0.104 Uiso 1 1 calc R . .
C152 C 0.0531(3) 1.3835(9) 0.9437(4) 0.096(4) Uani 1 1 d GU . .
H15E H 0.0673 1.3980 0.9692 0.115 Uiso 1 1 calc R . .
C153 C 0.0548(3) 1.4170(8) 0.9031(5) 0.100(4) Uani 1 1 d GU . .
H153 H 0.0702 1.4544 0.9008 0.120 Uiso 1 1 calc R . .
C154 C 0.0339(4) 1.3959(9) 0.8658(4) 0.098(4) Uani 1 1 d GU . .
H15F H 0.0351 1.4188 0.8380 0.118 Uiso 1 1 calc R . .
C155 C 0.0113(3) 1.3413(9) 0.8691(4) 0.101(4) Uani 1 1 d GU . .
H15G H -0.0030 1.3269 0.8436 0.121 Uiso 1 1 calc R . .
C156 C 0.0096(3) 1.3078(8) 0.9097(5) 0.091(4) Uani 1 1 d GU . .
H15H H -0.0058 1.2705 0.9120 0.109 Uiso 1 1 calc R . .
C161 C -0.0492(10) 1.328(3) 1.1835(12) 0.149(10) Uani 0.50 1 d PGU . .
H16B H -0.0605 1.3169 1.2054 0.179 Uiso 0.50 1 calc PR . .
C162 C -0.0223(10) 1.288(2) 1.1846(12) 0.149(10) Uani 0.50 1 d PGU . .
H16C H -0.0152 1.2499 1.2072 0.178 Uiso 0.50 1 calc PR . .
C163 C -0.0056(7) 1.304(2) 1.1526(15) 0.149(10) Uani 0.50 1 d PGU . .
H16D H 0.0127 1.2773 1.1533 0.179 Uiso 0.50 1 calc PR . .
C164 C -0.0159(9) 1.361(3) 1.1195(12) 0.149(10) Uani 0.50 1 d PGU . .
H16E H -0.0046 1.3717 1.0976 0.178 Uiso 0.50 1 calc PR . .
C165 C -0.0428(10) 1.400(2) 1.1184(12) 0.148(10) Uani 0.50 1 d PGU . .
H16F H -0.0498 1.4387 1.0958 0.178 Uiso 0.50 1 calc PR . .
C166 C -0.0594(7) 1.384(2) 1.1504(15) 0.149(10) Uani 0.50 1 d PGU . .
H16G H -0.0778 1.4113 1.1497 0.179 Uiso 0.50 1 calc PR . .
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
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 Cu1 N61 128.2(4) . . y
N1 Cu1 N63 116.8(4) . . y
N61 Cu1 N63 82.3(4) . . y
N1 Cu1 N3 82.3(4) . . y
N61 Cu1 N3 128.7(4) . . y
N63 Cu1 N3 123.7(4) . . y
N2 Cu2 N91 121.0(4) . . y
N2 Cu2 N4 81.8(4) . . y
N91 Cu2 N4 123.5(4) . . y
N2 Cu2 N93 130.0(4) . . y
N91 Cu2 N93 83.0(4) . . y
N4 Cu2 N93 123.3(4) . . y
N62 Cu3 N31 118.7(4) . . y
N62 Cu3 N33 123.1(4) . . y
N31 Cu3 N33 82.0(4) . . y
N62 Cu3 N64 81.7(5) . . y
N31 Cu3 N64 133.3(4) . . y
N33 Cu3 N64 123.8(4) . . y
N92 Cu4 N32 125.1(4) . . y
N92 Cu4 N34 126.3(4) . . y
N32 Cu4 N34 82.2(4) . . y
N92 Cu4 N94 81.7(5) . . y
N32 Cu4 N94 121.6(4) . . y
N34 Cu4 N94 125.9(4) . . y
N2 N1 C5 119.3(11) . . ?
N2 N1 Cu1 129.1(8) . . ?
C5 N1 Cu1 111.5(9) . . ?
N1 N2 C2 120.6(11) . . ?
N1 N2 Cu2 127.5(8) . . ?
C2 N2 Cu2 111.9(9) . . ?
C6 N3 C8 117.0(11) . . ?
C6 N3 Cu1 109.0(9) . . ?
C8 N3 Cu1 134.0(8) . . ?
C16 N4 C18 114.7(12) . . ?
C16 N4 Cu2 110.8(9) . . ?
C18 N4 Cu2 133.9(9) . . ?
N32 N31 C35 120.1(11) . . ?
N32 N31 Cu3 130.0(8) . . ?
C35 N31 Cu3 109.9(9) . . ?
N31 N32 C32 121.4(11) . . ?
N31 N32 Cu4 126.9(8) . . ?
C32 N32 Cu4 111.5(9) . . ?
C36 N33 C38 115.5(11) . . ?
C36 N33 Cu3 110.6(9) . . ?
C38 N33 Cu3 133.6(9) . . ?
C46 N34 C48 117.0(11) . . ?
C46 N34 Cu4 109.3(9) . . ?
C48 N34 Cu4 133.6(9) . . ?
N62 N61 C65 120.3(11) . . ?
N62 N61 Cu1 127.6(8) . . ?
C65 N61 Cu1 112.1(9) . . ?
N61 N62 C62 120.2(11) . . ?
N61 N62 Cu3 128.5(8) . . ?
C62 N62 Cu3 111.2(9) . . ?
C66 N63 C68 121.7(11) . . ?
C66 N63 Cu1 111.6(9) . . ?
C68 N63 Cu1 126.5(8) . . ?
C76 N64 C78 115.5(12) . . ?
C76 N64 Cu3 109.9(10) . . ?
C78 N64 Cu3 134.6(9) . . ?
N92 N91 C95 121.3(11) . . ?
N92 N91 Cu2 129.6(8) . . ?
C95 N91 Cu2 109.0(9) . . ?
N91 N92 C92 119.8(11) . . ?
N91 N92 Cu4 128.8(8) . . ?
C92 N92 Cu4 111.4(9) . . ?
C96 N93 C98 116.3(11) . . ?
C96 N93 Cu2 108.2(9) . . ?
C98 N93 Cu2 135.4(9) . . ?
C106 N94 C118 128(2) . . ?
C106 N94 C108 114.2(14) . . ?
C118 N94 C108 15.4(17) . . ?
C106 N94 Cu4 110.2(10) . . ?
C118 N94 Cu4 122(2) . . ?
C108 N94 Cu4 135.0(13) . . ?
N2 C2 C3 122.6(13) . . ?
N2 C2 C16 115.7(12) . . ?
C3 C2 C16 121.6(12) . . ?
C4 C3 C2 116.9(13) . . ?
C4 C3 H3A 121.5 . . ?
C2 C3 H3A 121.5 . . ?
C3 C4 C5 119.7(13) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C6 116.4(12) . . ?
N1 C5 C4 120.6(12) . . ?
C6 C5 C4 122.9(12) . . ?
N3 C6 C5 120.7(12) . . ?
N3 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C9 C8 C13 118.5(12) . . ?
C9 C8 N3 121.8(11) . . ?
C13 C8 N3 119.6(11) . . ?
C10 C9 C8 118.8(12) . . ?
C10 C9 C15 120.2(12) . . ?
C8 C9 C15 121.1(11) . . ?
C9 C10 C11 123.2(13) . . ?
C9 C10 H10A 118.4 . . ?
C11 C10 H10A 118.4 . . ?
C12 C11 C10 117.4(12) . . ?
C12 C11 C14 120.4(12) . . ?
C10 C11 C14 122.2(12) . . ?
C13 C12 C11 120.4(13) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C8 121.6(13) . . ?
C12 C13 H13A 119.2 . . ?
C8 C13 H13A 119.2 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C2 119.7(12) . . ?
N4 C16 H16A 120.1 . . ?
C2 C16 H16A 120.1 . . ?
C19 C18 C23 118.1(14) . . ?
C19 C18 N4 121.6(13) . . ?
C23 C18 N4 120.3(13) . . ?
C18 C19 C20 119.2(14) . . ?
C18 C19 C25 119.9(13) . . ?
C20 C19 C25 120.9(13) . . ?
C21 C20 C19 120.0(14) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 121.2(15) . . ?
C22 C21 C24 120.4(15) . . ?
C20 C21 C24 118.4(14) . . ?
C23 C22 C21 117.8(16) . . ?
C23 C22 H22A 121.1 . . ?
C21 C22 H22A 121.1 . . ?
C22 C23 C18 123.6(16) . . ?
C22 C23 H23A 118.2 . . ?
C18 C23 H23A 118.2 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N32 C32 C33 119.2(13) . . ?
N32 C32 C46 115.8(12) . . ?
C33 C32 C46 125.0(13) . . ?
C34 C33 C32 119.9(13) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.2(13) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C34 C35 N31 119.3(13) . . ?
C34 C35 C36 123.9(13) . . ?
N31 C35 C36 116.9(12) . . ?
N33 C36 C35 120.6(13) . . ?
N33 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C39 C38 C43 119.5(12) . . ?
C39 C38 N33 120.3(11) . . ?
C43 C38 N33 120.2(11) . . ?
C40 C39 C38 117.4(12) . . ?
C40 C39 C45 120.2(12) . . ?
C38 C39 C45 122.3(12) . . ?
C39 C40 C41 123.1(13) . . ?
C39 C40 H40A 118.4 . . ?
C41 C40 H40A 118.4 . . ?
C42 C41 C40 117.3(12) . . ?
C42 C41 C44 121.5(12) . . ?
C40 C41 C44 121.2(12) . . ?
C43 C42 C41 122.0(14) . . ?
C43 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
C42 C43 C38 120.2(13) . . ?
C42 C43 H43A 119.9 . . ?
C38 C43 H43A 119.9 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N34 C46 C32 121.1(13) . . ?
N34 C46 H46A 119.4 . . ?
C32 C46 H46A 119.4 . . ?
N34 C48 C53 121.5(12) . . ?
N34 C48 C49 120.0(11) . . ?
C53 C48 C49 118.5(12) . . ?
C50 C49 C48 119.2(12) . . ?
C50 C49 C55 120.3(12) . . ?
C48 C49 C55 120.6(12) . . ?
C49 C50 C51 123.2(13) . . ?
C49 C50 H50A 118.4 . . ?
C51 C50 H50A 118.4 . . ?
C50 C51 C52 116.9(13) . . ?
C50 C51 C54 121.1(13) . . ?
C52 C51 C54 121.9(13) . . ?
C53 C52 C51 121.4(13) . . ?
C53 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
C52 C53 C48 120.8(13) . . ?
C52 C53 H53A 119.6 . . ?
C48 C53 H53A 119.6 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N62 C62 C63 121.2(13) . . ?
N62 C62 C76 115.8(12) . . ?
C63 C62 C76 122.8(13) . . ?
C64 C63 C62 118.7(14) . . ?
C64 C63 H63A 120.6 . . ?
C62 C63 H63A 120.6 . . ?
C63 C64 C65 118.4(13) . . ?
C63 C64 H64A 120.8 . . ?
C65 C64 H64A 120.8 . . ?
N61 C65 C64 121.0(13) . . ?
N61 C65 C66 115.9(12) . . ?
C64 C65 C66 122.9(12) . . ?
N63 C66 C65 118.1(12) . . ?
N63 C66 H66A 121.0 . . ?
C65 C66 H66A 121.0 . . ?
C69 C68 C73 119.7(12) . . ?
C69 C68 N63 124.8(12) . . ?
C73 C68 N63 115.5(11) . . ?
C70 C69 C68 116.7(12) . . ?
C70 C69 C75 119.2(12) . . ?
C68 C69 C75 123.9(12) . . ?
C69 C70 C71 124.1(13) . . ?
C69 C70 H70A 118.0 . . ?
C71 C70 H70A 118.0 . . ?
C72 C71 C70 117.5(12) . . ?
C72 C71 C74 122.5(13) . . ?
C70 C71 C74 120.0(12) . . ?
C73 C72 C71 120.7(13) . . ?
C73 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C72 C73 C68 121.3(13) . . ?
C72 C73 H73A 119.4 . . ?
C68 C73 H73A 119.4 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N64 C76 C62 121.3(14) . . ?
N64 C76 H76A 119.4 . . ?
C62 C76 H76A 119.4 . . ?
C79 C78 C83 119.7(13) . . ?
C79 C78 N64 122.0(11) . . ?
C83 C78 N64 118.3(11) . . ?
C80 C79 C78 117.7(12) . . ?
C80 C79 C85 120.9(12) . . ?
C78 C79 C85 121.1(12) . . ?
C79 C80 C81 122.9(13) . . ?
C79 C80 H80A 118.5 . . ?
C81 C80 H80A 118.5 . . ?
C80 C81 C82 117.9(13) . . ?
C80 C81 C84 120.4(13) . . ?
C82 C81 C84 121.7(13) . . ?
C83 C82 C81 121.0(13) . . ?
C83 C82 H82A 119.5 . . ?
C81 C82 H82A 119.5 . . ?
C82 C83 C78 120.4(13) . . ?
C82 C83 H83A 119.8 . . ?
C78 C83 H83A 119.8 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N92 C92 C93 121.2(13) . . ?
N92 C92 C106 116.4(12) . . ?
C93 C92 C106 122.4(13) . . ?
C94 C93 C92 119.8(14) . . ?
C94 C93 H93A 120.1 . . ?
C92 C93 H93A 120.1 . . ?
C93 C94 C95 117.9(13) . . ?
C93 C94 H94A 121.1 . . ?
C95 C94 H94A 121.1 . . ?
N91 C95 C96 117.9(12) . . ?
N91 C95 C94 120.0(13) . . ?
C96 C95 C94 122.1(13) . . ?
N93 C96 C95 121.4(13) . . ?
N93 C96 H96A 119.3 . . ?
C95 C96 H96A 119.3 . . ?
C103 C98 C99 118.5(13) . . ?
C103 C98 N93 118.9(12) . . ?
C99 C98 N93 122.6(12) . . ?
C100 C99 C98 118.4(12) . . ?
C100 C99 C105 121.0(12) . . ?
C98 C99 C105 120.3(12) . . ?
C99 C100 C101 123.8(14) . . ?
C99 C100 H10B 118.1 . . ?
C101 C100 H10B 118.1 . . ?
C100 C101 C102 117.0(13) . . ?
C100 C101 C104 121.2(13) . . ?
C102 C101 C104 121.8(13) . . ?
C103 C102 C101 121.9(14) . . ?
C103 C102 H10C 119.0 . . ?
C101 C102 H10C 119.0 . . ?
C102 C103 C98 120.2(14) . . ?
C102 C103 H10D 119.9 . . ?
C98 C103 H10D 119.9 . . ?
C101 C104 H10E 109.5 . . ?
C101 C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
H10E C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C99 C105 H10H 109.5 . . ?
C99 C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C99 C105 H10J 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
N94 C106 C92 120.2(13) . . ?
N94 C106 H10K 119.9 . . ?
C92 C106 H10K 119.9 . . ?
C109 C108 C113 116(2) . . ?
C109 C108 N94 122.1(17) . . ?
C113 C108 N94 121.5(17) . . ?
C110 C109 C108 122(2) . . ?
C110 C109 H10L 119.1 . . ?
C108 C109 H10L 119.1 . . ?
C109 C110 C111 121(2) . . ?
C109 C110 H11A 119.3 . . ?
C111 C110 H11A 119.3 . . ?
C112 C111 C110 116.0(18) . . ?
C112 C111 C114 121.6(18) . . ?
C110 C111 C114 122.3(18) . . ?
C113 C112 C111 123(2) . . ?
C113 C112 H11B 118.5 . . ?
C111 C112 H11B 118.5 . . ?
C112 C113 C108 121(2) . . ?
C112 C113 C115 119.2(18) . . ?
C108 C113 C115 119.3(18) . . ?
H171 O170 H172 124.2 . . ?
C119 C118 C123 116(4) . . ?
C119 C118 N94 123(3) . . ?
C123 C118 N94 121(3) . . ?
C120 C119 C118 119(3) . . ?
C120 C119 C125 124(3) . . ?
C118 C119 C125 115(3) . . ?
C119 C120 C121 122(3) . . ?
C119 C120 H120 119.0 . . ?
C121 C120 H120 119.0 . . ?
C122 C121 C120 121(3) . . ?
C122 C121 C124 125(3) . . ?
C120 C121 C124 114(3) . . ?
C123 C122 C121 115(4) . . ?
C123 C122 H122 122.7 . . ?
C121 C122 H122 122.7 . . ?
C122 C123 C118 127(4) . . ?
C122 C123 H123 116.5 . . ?
C118 C123 H123 116.5 . . ?
C121 C124 H12B 109.5 . . ?
C121 C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C121 C124 H12D 109.5 . . ?
H12B C124 H12D 109.5 . . ?
H12C C124 H12D 109.5 . . ?
C119 C125 H12E 109.5 . . ?
C119 C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C119 C125 H12G 109.5 . . ?
H12E C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
F15 P1 F12 90.7(5) . . ?
F15 P1 F16 90.7(5) . . ?
F12 P1 F16 90.0(5) . . ?
F15 P1 F13 178.7(5) . . ?
F12 P1 F13 90.6(5) . . ?
F16 P1 F13 89.1(4) . . ?
F15 P1 F14 90.2(5) . . ?
F12 P1 F14 91.3(4) . . ?
F16 P1 F14 178.4(5) . . ?
F13 P1 F14 89.9(4) . . ?
F15 P1 F11 89.8(5) . . ?
F12 P1 F11 178.9(5) . . ?
F16 P1 F11 89.0(5) . . ?
F13 P1 F11 89.0(4) . . ?
F14 P1 F11 89.7(4) . . ?
F23 P2 F26 90.0(6) . . ?
F23 P2 F24 90.0(6) . . ?
F26 P2 F24 178.5(6) . . ?
F23 P2 F25 178.0(7) . . ?
F26 P2 F25 91.9(7) . . ?
F24 P2 F25 88.1(6) . . ?
F23 P2 F21 89.9(5) . . ?
F26 P2 F21 90.3(6) . . ?
F24 P2 F21 88.2(6) . . ?
F25 P2 F21 89.4(5) . . ?
F23 P2 F22 89.5(5) . . ?
F26 P2 F22 91.5(6) . . ?
F24 P2 F22 90.0(6) . . ?
F25 P2 F22 91.1(5) . . ?
F21 P2 F22 178.0(7) . . ?
F36 P3 F35 89.1(7) . . ?
F36 P3 F33 96.1(8) . . ?
F35 P3 F33 174.4(8) . . ?
F36 P3 F32 89.4(7) . . ?
F35 P3 F32 90.9(6) . . ?
F33 P3 F32 87.0(6) . . ?
F36 P3 F31 92.9(7) . . ?
F35 P3 F31 92.1(6) . . ?
F33 P3 F31 89.8(6) . . ?
F32 P3 F31 176.3(7) . . ?
F36 P3 F34 175.6(8) . . ?
F35 P3 F34 86.6(7) . . ?
F33 P3 F34 88.2(7) . . ?
F32 P3 F34 89.9(7) . . ?
F31 P3 F34 88.0(6) . . ?
F43 P4 F44 180.000(17) . . ?
F43 P4 F42 91.0(6) . 2_557 ?
F44 P4 F42 89.0(6) . 2_557 ?
F43 P4 F42 91.0(6) . . ?
F44 P4 F42 89.0(6) . . ?
F42 P4 F42 178.1(12) 2_557 . ?
F43 P4 F41 90.8(5) . 2_557 ?
F44 P4 F41 89.2(5) . 2_557 ?
F42 P4 F41 89.3(7) 2_557 2_557 ?
F42 P4 F41 90.7(6) . 2_557 ?
F43 P4 F41 90.8(5) . . ?
F44 P4 F41 89.2(5) . . ?
F42 P4 F41 90.7(6) 2_557 . ?
F42 P4 F41 89.3(7) . . ?
F41 P4 F41 178.3(10) 2_557 . ?
F53 P5 F56 82.6(12) . . ?
F53 P5 F55 174.1(15) . . ?
F56 P5 F55 91.7(13) . . ?
F53 P5 F51 91.3(12) . . ?
F56 P5 F51 91.5(13) . . ?
F55 P5 F51 90.5(12) . . ?
F53 P5 F52 90.4(12) . . ?
F56 P5 F52 86.3(13) . . ?
F55 P5 F52 87.6(13) . . ?
F51 P5 F52 177.0(14) . . ?
F53 P5 F54 95.7(12) . . ?
F56 P5 F54 175.9(14) . . ?
F55 P5 F54 89.9(13) . . ?
F51 P5 F54 92.4(13) . . ?
F52 P5 F54 89.9(13) . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H13B 120.0 . . ?
C136 C131 H13B 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H13C 120.0 . . ?
C131 C132 H13C 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H13D 120.0 . . ?
C132 C133 H13D 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 H13E 120.0 . . ?
C135 C134 H13E 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H13F 120.0 . . ?
C134 C135 H13F 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H13G 120.0 . . ?
C131 C136 H13G 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 H14D 120.0 . . ?
C146 C141 H14D 120.0 . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14E 120.0 . . ?
C143 C142 H14E 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H14F 120.0 . . ?
C144 C143 H14F 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H14G 120.0 . . ?
C143 C144 H14G 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H14H 120.0 . . ?
C146 C145 H14H 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H14I 120.0 . . ?
C141 C146 H14I 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 H15D 120.0 . . ?
C156 C151 H15D 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H15E 120.0 . . ?
C151 C152 H15E 120.0 . . ?
C152 C153 C154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H15F 120.0 . . ?
C153 C154 H15F 120.0 . . ?
C154 C155 C156 120.0 . . ?
C154 C155 H15G 120.0 . . ?
C156 C155 H15G 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H15H 120.0 . . ?
C151 C156 H15H 120.0 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 H16B 120.0 . . ?
C166 C161 H16B 120.0 . . ?
C163 C162 C161 120.0 . . ?
C163 C162 H16C 120.0 . . ?
C161 C162 H16C 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H16D 120.0 . . ?
C164 C163 H16D 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H16E 120.0 . . ?
C165 C164 H16E 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H16F 120.0 . . ?
C164 C165 H16F 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H16G 120.0 . . ?
C161 C166 H16G 120.0 . . ?
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 N1 1.988(11) . y
Cu1 N61 2.004(11) . y
Cu1 N63 2.058(11) . y
Cu1 N3 2.081(10) . y
Cu2 N2 2.029(10) . y
Cu2 N91 2.056(11) . y
Cu2 N4 2.071(11) . y
Cu2 N93 2.074(11) . y
Cu3 N62 2.033(11) . y
Cu3 N31 2.040(11) . y
Cu3 N33 2.076(11) . y
Cu3 N64 2.079(11) . y
Cu4 N92 2.009(11) . y
Cu4 N32 2.018(11) . y
Cu4 N34 2.058(11) . y
Cu4 N94 2.076(11) . y
N1 N2 1.323(14) . ?
N1 C5 1.376(16) . ?
N2 C2 1.351(16) . ?
N3 C6 1.302(16) . ?
N3 C8 1.431(16) . ?
N4 C16 1.287(16) . ?
N4 C18 1.440(18) . ?
N31 N32 1.335(14) . ?
N31 C35 1.391(17) . ?
N32 C32 1.357(17) . ?
N33 C36 1.290(16) . ?
N33 C38 1.436(17) . ?
N34 C46 1.310(16) . ?
N34 C48 1.402(17) . ?
N61 N62 1.323(15) . ?
N61 C65 1.369(16) . ?
N62 C62 1.374(17) . ?
N63 C66 1.305(16) . ?
N63 C68 1.420(17) . ?
N64 C76 1.291(17) . ?
N64 C78 1.443(17) . ?
N91 N92 1.320(14) . ?
N91 C95 1.350(16) . ?
N92 C92 1.361(17) . ?
N93 C96 1.302(16) . ?
N93 C98 1.415(17) . ?
N94 C106 1.282(16) . ?
N94 C118 1.42(4) . ?
N94 C108 1.44(3) . ?
C2 C3 1.401(18) . ?
C2 C16 1.457(19) . ?
C3 C4 1.354(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.408(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(18) . ?
C6 H6A 0.9500 . ?
C8 C9 1.393(14) . ?
C8 C13 1.407(14) . ?
C9 C10 1.363(14) . ?
C9 C15 1.522(15) . ?
C10 C11 1.400(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(15) . ?
C11 C14 1.509(15) . ?
C12 C13 1.364(15) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9500 . ?
C18 C19 1.384(15) . ?
C18 C23 1.407(16) . ?
C19 C20 1.409(16) . ?
C19 C25 1.473(16) . ?
C20 C21 1.396(16) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(16) . ?
C21 C24 1.538(16) . ?
C22 C23 1.361(16) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 C33 1.409(19) . ?
C32 C46 1.410(19) . ?
C33 C34 1.339(18) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(19) . ?
C34 H34A 0.9500 . ?
C35 C36 1.413(19) . ?
C36 H36A 0.9500 . ?
C38 C39 1.398(15) . ?
C38 C43 1.407(15) . ?
C39 C40 1.384(15) . ?
C39 C45 1.497(15) . ?
C40 C41 1.386(15) . ?
C40 H40A 0.9500 . ?
C41 C42 1.382(15) . ?
C41 C44 1.519(15) . ?
C42 C43 1.349(15) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9500 . ?
C48 C53 1.404(15) . ?
C48 C49 1.411(15) . ?
C49 C50 1.380(15) . ?
C49 C55 1.504(15) . ?
C50 C51 1.389(15) . ?
C50 H50A 0.9500 . ?
C51 C52 1.404(15) . ?
C51 C54 1.502(15) . ?
C52 C53 1.379(15) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C62 C63 1.405(19) . ?
C62 C76 1.416(19) . ?
C63 C64 1.356(19) . ?
C63 H63A 0.9500 . ?
C64 C65 1.418(19) . ?
C64 H64A 0.9500 . ?
C65 C66 1.458(19) . ?
C66 H66A 0.9500 . ?
C68 C69 1.384(14) . ?
C68 C73 1.402(15) . ?
C69 C70 1.382(15) . ?
C69 C75 1.512(15) . ?
C70 C71 1.385(15) . ?
C70 H70A 0.9500 . ?
C71 C72 1.367(15) . ?
C71 C74 1.520(15) . ?
C72 C73 1.358(15) . ?
C72 H72A 0.9500 . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9500 . ?
C78 C79 1.396(15) . ?
C78 C83 1.406(15) . ?
C79 C80 1.374(15) . ?
C79 C85 1.527(15) . ?
C80 C81 1.387(15) . ?
C80 H80A 0.9500 . ?
C81 C82 1.387(15) . ?
C81 C84 1.512(16) . ?
C82 C83 1.354(15) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C92 C93 1.385(19) . ?
C92 C106 1.418(19) . ?
C93 C94 1.340(19) . ?
C93 H93A 0.9500 . ?
C94 C95 1.433(19) . ?
C94 H94A 0.9500 . ?
C95 C96 1.426(19) . ?
C96 H96A 0.9500 . ?
C98 C103 1.404(15) . ?
C98 C99 1.406(15) . ?
C99 C100 1.370(15) . ?
C99 C105 1.493(15) . ?
C100 C101 1.375(15) . ?
C100 H10B 0.9500 . ?
C101 C102 1.379(15) . ?
C101 C104 1.501(16) . ?
C102 C103 1.370(15) . ?
C102 H10C 0.9500 . ?
C103 H10D 0.9500 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C106 H10K 0.9500 . ?
C108 C109 1.397(19) . ?
C108 C113 1.400(19) . ?
C109 C110 1.368(19) . ?
C109 H10L 0.9500 . ?
C110 C111 1.394(19) . ?
C110 H11A 0.9500 . ?
C111 C112 1.383(19) . ?
C111 C114 1.506(18) . ?
C112 C113 1.356(18) . ?
C112 H11B 0.9500 . ?
C113 C115 1.52(3) . ?
C114 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
O170 H171 0.8579 . ?
O170 H172 0.8275 . ?
C118 C119 1.40(2) . ?
C118 C123 1.41(2) . ?
C119 C120 1.38(2) . ?
C119 C125 1.50(2) . ?
C120 C121 1.39(2) . ?
C120 H120 0.9500 . ?
C121 C122 1.38(2) . ?
C121 C124 1.52(2) . ?
C122 C123 1.36(2) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
P1 F15 1.573(9) . ?
P1 F12 1.578(9) . ?
P1 F16 1.584(8) . ?
P1 F13 1.596(8) . ?
P1 F14 1.602(8) . ?
P1 F11 1.615(8) . ?
P2 F23 1.570(10) . ?
P2 F26 1.577(11) . ?
P2 F24 1.593(11) . ?
P2 F25 1.594(11) . ?
P2 F21 1.595(10) . ?
P2 F22 1.602(10) . ?
P3 F36 1.536(13) . ?
P3 F35 1.572(12) . ?
P3 F33 1.589(13) . ?
P3 F32 1.590(11) . ?
P3 F31 1.599(11) . ?
P3 F34 1.606(12) . ?
P4 F43 1.543(18) . ?
P4 F44 1.579(19) . ?
P4 F42 1.595(14) 2_557 ?
P4 F42 1.595(14) . ?
P4 F41 1.604(11) 2_557 ?
P4 F41 1.604(11) . ?
P5 F53 1.538(16) . ?
P5 F56 1.548(16) . ?
P5 F55 1.561(16) . ?
P5 F51 1.584(16) . ?
P5 F52 1.589(16) . ?
P5 F54 1.593(16) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 H13B 0.9500 . ?
C132 C133 1.3900 . ?
C132 H13C 0.9500 . ?
C133 C134 1.3900 . ?
C133 H13D 0.9500 . ?
C134 C135 1.3900 . ?
C134 H13E 0.9500 . ?
C135 C136 1.3900 . ?
C135 H13F 0.9500 . ?
C136 H13G 0.9500 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 H14D 0.9500 . ?
C142 C143 1.3900 . ?
C142 H14E 0.9500 . ?
C143 C144 1.3900 . ?
C143 H14F 0.9500 . ?
C144 C145 1.3900 . ?
C144 H14G 0.9500 . ?
C145 C146 1.3900 . ?
C145 H14H 0.9500 . ?
C146 H14I 0.9500 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 H15D 0.9500 . ?
C152 C153 1.3900 . ?
C152 H15E 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 H15F 0.9500 . ?
C155 C156 1.3900 . ?
C155 H15G 0.9500 . ?
C156 H15H 0.9500 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C161 H16B 0.9500 . ?
C162 C163 1.3900 . ?
C162 H16C 0.9500 . ?
C163 C164 1.3900 . ?
C163 H16D 0.9500 . ?
C164 C165 1.3900 . ?
C164 H16E 0.9500 . ?
C165 C166 1.3900 . ?
C165 H16F 0.9500 . ?
C166 H16G 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O170 H171 F41 0.86 2.52 3.38(4) 176.9 .
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
N61 Cu1 N1 N2 -47.3(12) . . . . ?
N63 Cu1 N1 N2 54.6(11) . . . . ?
N3 Cu1 N1 N2 178.6(11) . . . . ?
N61 Cu1 N1 C5 136.6(8) . . . . ?
N63 Cu1 N1 C5 -121.5(9) . . . . ?
N3 Cu1 N1 C5 2.5(9) . . . . ?
C5 N1 N2 C2 -2.3(17) . . . . ?
Cu1 N1 N2 C2 -178.2(9) . . . . ?
C5 N1 N2 Cu2 176.0(9) . . . . ?
Cu1 N1 N2 Cu2 0.1(15) . . . . ?
N91 Cu2 N2 N1 56.4(11) . . . . ?
N4 Cu2 N2 N1 -179.3(10) . . . . ?
N93 Cu2 N2 N1 -52.3(12) . . . . ?
N91 Cu2 N2 C2 -125.2(9) . . . . ?
N4 Cu2 N2 C2 -0.9(9) . . . . ?
N93 Cu2 N2 C2 126.1(9) . . . . ?
N1 Cu1 N3 C6 -3.0(9) . . . . ?
N61 Cu1 N3 C6 -136.7(8) . . . . ?
N63 Cu1 N3 C6 114.1(9) . . . . ?
N1 Cu1 N3 C8 177.6(12) . . . . ?
N61 Cu1 N3 C8 43.9(13) . . . . ?
N63 Cu1 N3 C8 -65.2(13) . . . . ?
N2 Cu2 N4 C16 0.7(9) . . . . ?
N91 Cu2 N4 C16 122.6(9) . . . . ?
N93 Cu2 N4 C16 -132.3(9) . . . . ?
N2 Cu2 N4 C18 171.2(13) . . . . ?
N91 Cu2 N4 C18 -66.8(14) . . . . ?
N93 Cu2 N4 C18 38.3(14) . . . . ?
N62 Cu3 N31 N32 56.1(12) . . . . ?
N33 Cu3 N31 N32 179.6(11) . . . . ?
N64 Cu3 N31 N32 -50.6(13) . . . . ?
N62 Cu3 N31 C35 -124.6(9) . . . . ?
N33 Cu3 N31 C35 -1.1(9) . . . . ?
N64 Cu3 N31 C35 128.7(9) . . . . ?
C35 N31 N32 C32 -2.3(18) . . . . ?
Cu3 N31 N32 C32 176.9(9) . . . . ?
C35 N31 N32 Cu4 -176.5(9) . . . . ?
Cu3 N31 N32 Cu4 2.7(16) . . . . ?
N92 Cu4 N32 N31 -54.1(12) . . . . ?
N34 Cu4 N32 N31 176.5(11) . . . . ?
N94 Cu4 N32 N31 48.9(12) . . . . ?
N92 Cu4 N32 C32 131.2(9) . . . . ?
N34 Cu4 N32 C32 1.8(9) . . . . ?
N94 Cu4 N32 C32 -125.8(9) . . . . ?
N62 Cu3 N33 C36 120.4(9) . . . . ?
N31 Cu3 N33 C36 1.2(9) . . . . ?
N64 Cu3 N33 C36 -136.4(9) . . . . ?
N62 Cu3 N33 C38 -66.3(13) . . . . ?
N31 Cu3 N33 C38 174.6(12) . . . . ?
N64 Cu3 N33 C38 36.9(13) . . . . ?
N92 Cu4 N34 C46 -128.9(9) . . . . ?
N32 Cu4 N34 C46 -0.6(9) . . . . ?
N94 Cu4 N34 C46 122.9(9) . . . . ?
N92 Cu4 N34 C48 45.9(14) . . . . ?
N32 Cu4 N34 C48 174.2(12) . . . . ?
N94 Cu4 N34 C48 -62.2(13) . . . . ?
N1 Cu1 N61 N62 -62.0(12) . . . . ?
N63 Cu1 N61 N62 179.9(11) . . . . ?
N3 Cu1 N61 N62 52.3(12) . . . . ?
N1 Cu1 N61 C65 116.9(9) . . . . ?
N63 Cu1 N61 C65 -1.3(9) . . . . ?
N3 Cu1 N61 C65 -128.8(9) . . . . ?
C65 N61 N62 C62 1.3(18) . . . . ?
Cu1 N61 N62 C62 -179.8(9) . . . . ?
C65 N61 N62 Cu3 177.2(9) . . . . ?
Cu1 N61 N62 Cu3 -4.0(16) . . . . ?
N31 Cu3 N62 N61 46.9(12) . . . . ?
N33 Cu3 N62 N61 -52.7(12) . . . . ?
N64 Cu3 N62 N61 -177.9(11) . . . . ?
N31 Cu3 N62 C62 -136.9(9) . . . . ?
N33 Cu3 N62 C62 123.5(9) . . . . ?
N64 Cu3 N62 C62 -1.7(9) . . . . ?
N1 Cu1 N63 C66 -129.9(9) . . . . ?
N61 Cu1 N63 C66 -0.8(9) . . . . ?
N3 Cu1 N63 C66 131.1(9) . . . . ?
N1 Cu1 N63 C68 55.8(11) . . . . ?
N61 Cu1 N63 C68 -175.1(11) . . . . ?
N3 Cu1 N63 C68 -43.1(12) . . . . ?
N62 Cu3 N64 C76 3.0(9) . . . . ?
N31 Cu3 N64 C76 124.8(9) . . . . ?
N33 Cu3 N64 C76 -121.5(9) . . . . ?
N62 Cu3 N64 C78 -174.1(13) . . . . ?
N31 Cu3 N64 C78 -52.3(14) . . . . ?
N33 Cu3 N64 C78 61.4(13) . . . . ?
N2 Cu2 N91 N92 45.6(12) . . . . ?
N4 Cu2 N91 N92 -55.8(12) . . . . ?
N93 Cu2 N91 N92 178.6(11) . . . . ?
N2 Cu2 N91 C95 -137.6(8) . . . . ?
N4 Cu2 N91 C95 121.0(9) . . . . ?
N93 Cu2 N91 C95 -4.6(9) . . . . ?
C95 N91 N92 C92 1.7(18) . . . . ?
Cu2 N91 N92 C92 178.1(9) . . . . ?
C95 N91 N92 Cu4 -179.8(9) . . . . ?
Cu2 N91 N92 Cu4 -3.4(16) . . . . ?
N32 Cu4 N92 N91 -56.2(12) . . . . ?
N34 Cu4 N92 N91 51.9(12) . . . . ?
N94 Cu4 N92 N91 -179.2(11) . . . . ?
N32 Cu4 N92 C92 122.4(9) . . . . ?
N34 Cu4 N92 C92 -129.6(9) . . . . ?
N94 Cu4 N92 C92 -0.6(9) . . . . ?
N2 Cu2 N93 C96 131.0(9) . . . . ?
N91 Cu2 N93 C96 5.9(9) . . . . ?
N4 Cu2 N93 C96 -119.9(9) . . . . ?
N2 Cu2 N93 C98 -50.6(14) . . . . ?
N91 Cu2 N93 C98 -175.7(13) . . . . ?
N4 Cu2 N93 C98 58.5(14) . . . . ?
N92 Cu4 N94 C106 -0.2(9) . . . . ?
N32 Cu4 N94 C106 -126.5(9) . . . . ?
N34 Cu4 N94 C106 129.1(9) . . . . ?
N92 Cu4 N94 C118 179(3) . . . . ?
N32 Cu4 N94 C118 53(3) . . . . ?
N34 Cu4 N94 C118 -51(3) . . . . ?
N92 Cu4 N94 C108 -169.9(19) . . . . ?
N32 Cu4 N94 C108 63.8(19) . . . . ?
N34 Cu4 N94 C108 -41(2) . . . . ?
N1 N2 C2 C3 -1.0(19) . . . . ?
Cu2 N2 C2 C3 -179.5(10) . . . . ?
N1 N2 C2 C16 179.6(11) . . . . ?
Cu2 N2 C2 C16 1.1(14) . . . . ?
N2 C2 C3 C4 3(2) . . . . ?
C16 C2 C3 C4 -177.6(12) . . . . ?
C2 C3 C4 C5 -1.7(19) . . . . ?
N2 N1 C5 C6 -178.2(11) . . . . ?
Cu1 N1 C5 C6 -1.7(14) . . . . ?
N2 N1 C5 C4 3.5(18) . . . . ?
Cu1 N1 C5 C4 -179.9(10) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C3 C4 C5 C6 -179.6(13) . . . . ?
C8 N3 C6 C5 -177.4(11) . . . . ?
Cu1 N3 C6 C5 3.1(15) . . . . ?
N1 C5 C6 N3 -1.1(19) . . . . ?
C4 C5 C6 N3 177.1(12) . . . . ?
C6 N3 C8 C9 -143.8(13) . . . . ?
Cu1 N3 C8 C9 35.5(19) . . . . ?
C6 N3 C8 C13 34.2(17) . . . . ?
Cu1 N3 C8 C13 -146.5(10) . . . . ?
C13 C8 C9 C10 -1(2) . . . . ?
N3 C8 C9 C10 176.7(12) . . . . ?
C13 C8 C9 C15 178.4(12) . . . . ?
N3 C8 C9 C15 -4(2) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C15 C9 C10 C11 179.3(13) . . . . ?
C9 C10 C11 C12 3(2) . . . . ?
C9 C10 C11 C14 -176.9(14) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C14 C11 C12 C13 177.2(14) . . . . ?
C11 C12 C13 C8 0(2) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
N3 C8 C13 C12 -176.5(12) . . . . ?
C18 N4 C16 C2 -172.8(12) . . . . ?
Cu2 N4 C16 C2 -0.3(15) . . . . ?
N2 C2 C16 N4 -0.5(19) . . . . ?
C3 C2 C16 N4 -180.0(13) . . . . ?
C16 N4 C18 C19 -142.3(14) . . . . ?
Cu2 N4 C18 C19 47(2) . . . . ?
C16 N4 C18 C23 39.1(19) . . . . ?
Cu2 N4 C18 C23 -131.3(13) . . . . ?
C23 C18 C19 C20 -4(2) . . . . ?
N4 C18 C19 C20 177.1(13) . . . . ?
C23 C18 C19 C25 177.8(14) . . . . ?
N4 C18 C19 C25 -1(2) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C25 C19 C20 C21 -179.4(15) . . . . ?
C19 C20 C21 C22 2(3) . . . . ?
C19 C20 C21 C24 -178.3(15) . . . . ?
C20 C21 C22 C23 -5(2) . . . . ?
C24 C21 C22 C23 175.6(15) . . . . ?
C21 C22 C23 C18 3(2) . . . . ?
C19 C18 C23 C22 2(2) . . . . ?
N4 C18 C23 C22 -179.7(14) . . . . ?
N31 N32 C32 C33 2.8(19) . . . . ?
Cu4 N32 C32 C33 177.8(10) . . . . ?
N31 N32 C32 C46 -177.7(11) . . . . ?
Cu4 N32 C32 C46 -2.7(15) . . . . ?
N32 C32 C33 C34 -1(2) . . . . ?
C46 C32 C33 C34 179.5(13) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 N31 2(2) . . . . ?
C33 C34 C35 C36 -178.6(13) . . . . ?
N32 N31 C35 C34 0.1(19) . . . . ?
Cu3 N31 C35 C34 -179.3(10) . . . . ?
N32 N31 C35 C36 -179.7(11) . . . . ?
Cu3 N31 C35 C36 0.9(15) . . . . ?
C38 N33 C36 C35 -175.8(12) . . . . ?
Cu3 N33 C36 C35 -1.1(16) . . . . ?
C34 C35 C36 N33 -179.6(13) . . . . ?
N31 C35 C36 N33 0(2) . . . . ?
C36 N33 C38 C39 -141.4(13) . . . . ?
Cu3 N33 C38 C39 45.5(18) . . . . ?
C36 N33 C38 C43 40.3(18) . . . . ?
Cu3 N33 C38 C43 -132.8(12) . . . . ?
C43 C38 C39 C40 -8(2) . . . . ?
N33 C38 C39 C40 173.7(12) . . . . ?
C43 C38 C39 C45 175.4(13) . . . . ?
N33 C38 C39 C45 -3(2) . . . . ?
C38 C39 C40 C41 6(2) . . . . ?
C45 C39 C40 C41 -177.8(13) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C39 C40 C41 C44 -178.4(14) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C44 C41 C42 C43 175.2(14) . . . . ?
C41 C42 C43 C38 1(2) . . . . ?
C39 C38 C43 C42 5(2) . . . . ?
N33 C38 C43 C42 -176.5(13) . . . . ?
C48 N34 C46 C32 -176.5(12) . . . . ?
Cu4 N34 C46 C32 -0.7(15) . . . . ?
N32 C32 C46 N34 2.4(19) . . . . ?
C33 C32 C46 N34 -178.2(13) . . . . ?
C46 N34 C48 C53 38.9(18) . . . . ?
Cu4 N34 C48 C53 -135.6(12) . . . . ?
C46 N34 C48 C49 -145.2(13) . . . . ?
Cu4 N34 C48 C49 40.3(19) . . . . ?
N34 C48 C49 C50 -174.9(13) . . . . ?
C53 C48 C49 C50 1(2) . . . . ?
N34 C48 C49 C55 6(2) . . . . ?
C53 C48 C49 C55 -177.7(13) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C55 C49 C50 C51 -179.7(14) . . . . ?
C49 C50 C51 C52 -3(2) . . . . ?
C49 C50 C51 C54 177.2(14) . . . . ?
C50 C51 C52 C53 1(2) . . . . ?
C54 C51 C52 C53 -178.6(14) . . . . ?
C51 C52 C53 C48 1(2) . . . . ?
N34 C48 C53 C52 173.4(13) . . . . ?
C49 C48 C53 C52 -3(2) . . . . ?
N61 N62 C62 C63 0(2) . . . . ?
Cu3 N62 C62 C63 -176.2(11) . . . . ?
N61 N62 C62 C76 176.8(12) . . . . ?
Cu3 N62 C62 C76 0.3(15) . . . . ?
N62 C62 C63 C64 -1(2) . . . . ?
C76 C62 C63 C64 -177.0(14) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
N62 N61 C65 C64 -2.5(19) . . . . ?
Cu1 N61 C65 C64 178.5(10) . . . . ?
N62 N61 C65 C66 -178.0(11) . . . . ?
Cu1 N61 C65 C66 3.0(14) . . . . ?
C63 C64 C65 N61 2(2) . . . . ?
C63 C64 C65 C66 177.2(13) . . . . ?
C68 N63 C66 C65 177.2(11) . . . . ?
Cu1 N63 C66 C65 2.7(15) . . . . ?
N61 C65 C66 N63 -3.9(18) . . . . ?
C64 C65 C66 N63 -179.3(13) . . . . ?
C66 N63 C68 C69 -41(2) . . . . ?
Cu1 N63 C68 C69 132.7(12) . . . . ?
C66 N63 C68 C73 140.6(13) . . . . ?
Cu1 N63 C68 C73 -45.7(16) . . . . ?
C73 C68 C69 C70 3(2) . . . . ?
N63 C68 C69 C70 -175.0(12) . . . . ?
C73 C68 C69 C75 177.3(13) . . . . ?
N63 C68 C69 C75 -1(2) . . . . ?
C68 C69 C70 C71 -5(2) . . . . ?
C75 C69 C70 C71 -179.0(14) . . . . ?
C69 C70 C71 C72 3(2) . . . . ?
C69 C70 C71 C74 179.9(14) . . . . ?
C70 C71 C72 C73 -1(2) . . . . ?
C74 C71 C72 C73 -177.1(14) . . . . ?
C71 C72 C73 C68 0(2) . . . . ?
C69 C68 C73 C72 -1(2) . . . . ?
N63 C68 C73 C72 177.5(12) . . . . ?
C78 N64 C76 C62 173.9(12) . . . . ?
Cu3 N64 C76 C62 -3.8(16) . . . . ?
N62 C62 C76 N64 3(2) . . . . ?
C63 C62 C76 N64 179.0(13) . . . . ?
C76 N64 C78 C79 138.9(14) . . . . ?
Cu3 N64 C78 C79 -44(2) . . . . ?
C76 N64 C78 C83 -41.4(18) . . . . ?
Cu3 N64 C78 C83 135.6(12) . . . . ?
C83 C78 C79 C80 6(2) . . . . ?
N64 C78 C79 C80 -174.4(13) . . . . ?
C83 C78 C79 C85 180.0(13) . . . . ?
N64 C78 C79 C85 0(2) . . . . ?
C78 C79 C80 C81 -5(2) . . . . ?
C85 C79 C80 C81 -179.5(14) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C79 C80 C81 C84 179.6(15) . . . . ?
C80 C81 C82 C83 3(2) . . . . ?
C84 C81 C82 C83 -175.7(15) . . . . ?
C81 C82 C83 C78 -2(2) . . . . ?
C79 C78 C83 C82 -2(2) . . . . ?
N64 C78 C83 C82 178.0(13) . . . . ?
N91 N92 C92 C93 0(2) . . . . ?
Cu4 N92 C92 C93 -178.9(11) . . . . ?
N91 N92 C92 C106 180.0(11) . . . . ?
Cu4 N92 C92 C106 1.2(15) . . . . ?
N92 C92 C93 C94 -1(2) . . . . ?
C106 C92 C93 C94 178.5(13) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
N92 N91 C95 C96 179.8(11) . . . . ?
Cu2 N91 C95 C96 2.7(15) . . . . ?
N92 N91 C95 C94 -1.8(19) . . . . ?
Cu2 N91 C95 C94 -178.8(11) . . . . ?
C93 C94 C95 N91 0(2) . . . . ?
C93 C94 C95 C96 178.6(13) . . . . ?
C98 N93 C96 C95 174.9(12) . . . . ?
Cu2 N93 C96 C95 -6.4(16) . . . . ?
N91 C95 C96 N93 3(2) . . . . ?
C94 C95 C96 N93 -175.7(13) . . . . ?
C96 N93 C98 C103 -39.8(18) . . . . ?
Cu2 N93 C98 C103 141.9(12) . . . . ?
C96 N93 C98 C99 141.3(14) . . . . ?
Cu2 N93 C98 C99 -37(2) . . . . ?
C103 C98 C99 C100 5(2) . . . . ?
N93 C98 C99 C100 -176.4(13) . . . . ?
C103 C98 C99 C105 179.2(14) . . . . ?
N93 C98 C99 C105 -2(2) . . . . ?
C98 C99 C100 C101 -4(2) . . . . ?
C105 C99 C100 C101 -178.0(15) . . . . ?
C99 C100 C101 C102 1(2) . . . . ?
C99 C100 C101 C104 -176.9(16) . . . . ?
C100 C101 C102 C103 1(2) . . . . ?
C104 C101 C102 C103 178.5(16) . . . . ?
C101 C102 C103 C98 0(2) . . . . ?
C99 C98 C103 C102 -3(2) . . . . ?
N93 C98 C103 C102 177.8(13) . . . . ?
C118 N94 C106 C92 -178(3) . . . . ?
C108 N94 C106 C92 173.0(17) . . . . ?
Cu4 N94 C106 C92 1.0(16) . . . . ?
N92 C92 C106 N94 -2(2) . . . . ?
C93 C92 C106 N94 178.6(13) . . . . ?
C106 N94 C108 C109 -41(3) . . . . ?
C118 N94 C108 C109 165(16) . . . . ?
Cu4 N94 C108 C109 128(2) . . . . ?
C106 N94 C108 C113 145(2) . . . . ?
C118 N94 C108 C113 -9(12) . . . . ?
Cu4 N94 C108 C113 -46(4) . . . . ?
C113 C108 C109 C110 -4(4) . . . . ?
N94 C108 C109 C110 -178(2) . . . . ?
C108 C109 C110 C111 -3(4) . . . . ?
C109 C110 C111 C112 3(4) . . . . ?
C109 C110 C111 C114 -175(2) . . . . ?
C110 C111 C112 C113 3(4) . . . . ?
C114 C111 C112 C113 -178(3) . . . . ?
C111 C112 C113 C108 -10(4) . . . . ?
C111 C112 C113 C115 180(2) . . . . ?
C109 C108 C113 C112 10(4) . . . . ?
N94 C108 C113 C112 -176(3) . . . . ?
C109 C108 C113 C115 180(2) . . . . ?
N94 C108 C113 C115 -6(4) . . . . ?
C106 N94 C118 C119 -39(7) . . . . ?
C108 N94 C118 C119 -8(10) . . . . ?
Cu4 N94 C118 C119 142(4) . . . . ?
C106 N94 C118 C123 133(4) . . . . ?
C108 N94 C118 C123 164(19) . . . . ?
Cu4 N94 C118 C123 -46(6) . . . . ?
C123 C118 C119 C120 5(8) . . . . ?
N94 C118 C119 C120 178(5) . . . . ?
C123 C118 C119 C125 171(5) . . . . ?
N94 C118 C119 C125 -16(7) . . . . ?
C118 C119 C120 C121 -6(8) . . . . ?
C125 C119 C120 C121 -170(5) . . . . ?
C119 C120 C121 C122 -1(8) . . . . ?
C119 C120 C121 C124 -176(4) . . . . ?
C120 C121 C122 C123 8(7) . . . . ?
C124 C121 C122 C123 -178(5) . . . . ?
C121 C122 C123 C118 -8(7) . . . . ?
C119 C118 C123 C122 2(8) . . . . ?
N94 C118 C123 C122 -171(5) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C166 C161 C162 C163 0.0 . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C165 C166 C161 0.0 . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
