#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005301.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_7005301
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_moiety         ' C80 H72 Cu4 N16, 4(F6 P), 2(C3 H6 O)'
_chemical_formula_sum            'C86 H84 Cu4 F24 N16 O2 P4'
_chemical_formula_weight         2207.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.0060(10)
_cell_angle_beta                 102.1290(10)
_cell_angle_gamma                94.7260(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6321(4)
_cell_length_b                   16.2001(4)
_cell_length_c                   22.2191(5)
_cell_measurement_temperature    83(2)
_cell_volume                     5111.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106393
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2004)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         20051
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+2.1428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                15002
_reflns_number_total             20051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700503B.txt
_cod_data_source_block           jp107cus
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               7005301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.16143(2) 0.306681(18) 0.361455(13) 0.01810(8) Uani 1 1 d . . .
Cu2 Cu 1.06274(2) 0.365346(18) 0.201188(14) 0.01968(8) Uani 1 1 d . . .
Cu3 Cu 0.95794(2) 0.147132(18) 0.300353(14) 0.01854(8) Uani 1 1 d . . .
Cu4 Cu 0.84511(2) 0.208861(19) 0.145170(14) 0.01946(8) Uani 1 1 d . . .
N1 N 1.19597(15) 0.26687(12) 0.28290(9) 0.0181(5) Uani 1 1 d . . .
N2 N 1.15759(15) 0.28480(12) 0.22556(9) 0.0188(5) Uani 1 1 d . . .
C2 C 1.18988(19) 0.25272(16) 0.17713(12) 0.0226(6) Uani 1 1 d . . .
C3 C 1.2602(2) 0.19906(16) 0.18410(13) 0.0270(6) Uani 1 1 d . . .
H3 H 1.2814 0.1768 0.1493 0.032 Uiso 1 1 calc R . .
C4 C 1.29784(19) 0.17934(16) 0.24193(13) 0.0260(6) Uani 1 1 d . . .
H4 H 1.3457 0.1427 0.2487 0.031 Uiso 1 1 calc R . .
C5 C 1.26401(18) 0.21457(15) 0.29118(12) 0.0214(6) Uani 1 1 d . . .
C6 C 1.29804(19) 0.19786(16) 0.35497(12) 0.0234(6) Uani 1 1 d . . .
H6 H 1.3495 0.1657 0.3659 0.028 Uiso 1 1 calc R . .
N3 N 1.25701(15) 0.22753(13) 0.39633(10) 0.0203(5) Uani 1 1 d . . .
C8 C 1.28648(18) 0.21081(16) 0.45934(12) 0.0224(6) Uani 1 1 d . . .
C9 C 1.3367(2) 0.14412(18) 0.47733(14) 0.0316(7) Uani 1 1 d . . .
H9 H 1.3532 0.1072 0.4471 0.038 Uiso 1 1 calc R . .
C10 C 1.3626(2) 0.1317(2) 0.53954(15) 0.0384(8) Uani 1 1 d . . .
H10 H 1.3980 0.0866 0.5515 0.046 Uiso 1 1 calc R . .
C11 C 1.3380(2) 0.1836(2) 0.58449(14) 0.0333(7) Uani 1 1 d . . .
C12 C 1.2863(2) 0.24924(19) 0.56555(13) 0.0325(7) Uani 1 1 d . . .
H12 H 1.2686 0.2855 0.5956 0.039 Uiso 1 1 calc R . .
C13 C 1.26033(19) 0.26259(17) 0.50380(12) 0.0257(6) Uani 1 1 d . . .
H13 H 1.2245 0.3073 0.4918 0.031 Uiso 1 1 calc R . .
C14 C 1.3627(2) 0.1670(2) 0.65131(15) 0.0480(9) Uani 1 1 d . . .
H14A H 1.3127 0.1292 0.6607 0.058 Uiso 1 1 calc R . .
H14B H 1.3695 0.2195 0.6773 0.058 Uiso 1 1 calc R . .
H14C H 1.4220 0.1415 0.6596 0.058 Uiso 1 1 calc R . .
C16 C 1.1434(2) 0.27723(16) 0.11724(12) 0.0257(6) Uani 1 1 d . . .
H16 H 1.1579 0.2542 0.0802 0.031 Uiso 1 1 calc R . .
N4 N 1.08251(16) 0.33053(13) 0.11532(10) 0.0225(5) Uani 1 1 d . . .
C18 C 1.0329(2) 0.35329(17) 0.05711(12) 0.0306(7) Uani 1 1 d . . .
C19 C 1.0547(3) 0.3294(2) 0.00091(14) 0.0538(10) Uani 1 1 d . . .
H19 H 1.1062 0.2977 -0.0003 0.065 Uiso 1 1 calc R . .
C20 C 1.0007(4) 0.3521(2) -0.05347(15) 0.0666(13) Uani 1 1 d . . .
H20 H 1.0145 0.3338 -0.0918 0.080 Uiso 1 1 calc R . .
C21 C 0.9276(3) 0.4005(2) -0.05323(16) 0.0545(11) Uani 1 1 d . . .
C22 C 0.9076(3) 0.4239(2) 0.00253(17) 0.0514(10) Uani 1 1 d . . .
H22 H 0.8563 0.4558 0.0035 0.062 Uiso 1 1 calc R . .
C23 C 0.9600(2) 0.40223(19) 0.05778(14) 0.0358(7) Uani 1 1 d . . .
H23 H 0.9458 0.4210 0.0959 0.043 Uiso 1 1 calc R . .
C24 C 0.8723(3) 0.4248(3) -0.11385(17) 0.0781(16) Uani 1 1 d . . .
H24A H 0.9122 0.4636 -0.1316 0.094 Uiso 1 1 calc R . .
H24B H 0.8175 0.4517 -0.1066 0.094 Uiso 1 1 calc R . .
H24C H 0.8513 0.3750 -0.1427 0.094 Uiso 1 1 calc R . .
N31 N 0.99216(15) 0.11575(12) 0.21987(9) 0.0193(5) Uani 1 1 d . . .
N32 N 0.95202(15) 0.13840(12) 0.16440(9) 0.0192(5) Uani 1 1 d . . .
C32 C 0.98429(19) 0.11299(16) 0.11446(12) 0.0224(6) Uani 1 1 d . . .
C33 C 1.05722(19) 0.06159(16) 0.11782(12) 0.0250(6) Uani 1 1 d . . .
H33 H 1.0802 0.0459 0.0822 0.030 Uiso 1 1 calc R . .
C34 C 1.09432(19) 0.03476(16) 0.17382(12) 0.0259(6) Uani 1 1 d . . .
H34 H 1.1422 -0.0019 0.1781 0.031 Uiso 1 1 calc R . .
C35 C 1.05957(18) 0.06302(15) 0.22471(12) 0.0218(6) Uani 1 1 d . . .
C36 C 1.09191(19) 0.03877(16) 0.28741(12) 0.0240(6) Uani 1 1 d . . .
H36 H 1.1395 0.0021 0.2961 0.029 Uiso 1 1 calc R . .
N33 N 1.05386(15) 0.06862(13) 0.33033(10) 0.0207(5) Uani 1 1 d . . .
C46 C 0.93509(19) 0.14102(16) 0.05650(12) 0.0239(6) Uani 1 1 d . . .
H46 H 0.9534 0.1270 0.0188 0.029 Uiso 1 1 calc R . .
N34 N 0.86650(16) 0.18510(13) 0.05778(9) 0.0211(5) Uani 1 1 d . . .
C38 C 1.08054(18) 0.04545(16) 0.39177(12) 0.0229(6) Uani 1 1 d . . .
C39 C 1.07283(18) 0.10281(16) 0.43972(12) 0.0228(6) Uani 1 1 d . . .
H39 H 1.0491 0.1545 0.4308 0.027 Uiso 1 1 calc R . .
C40 C 1.09988(19) 0.08433(18) 0.50059(13) 0.0270(6) Uani 1 1 d . . .
H40 H 1.0968 0.1245 0.5332 0.032 Uiso 1 1 calc R . .
C41 C 1.13143(19) 0.00775(19) 0.51458(13) 0.0305(7) Uani 1 1 d . . .
C42 C 1.1336(2) -0.05080(19) 0.46582(14) 0.0361(7) Uani 1 1 d . . .
H42 H 1.1518 -0.1044 0.4747 0.043 Uiso 1 1 calc R . .
C43 C 1.1100(2) -0.03282(18) 0.40508(14) 0.0325(7) Uani 1 1 d . . .
H43 H 1.1136 -0.0730 0.3726 0.039 Uiso 1 1 calc R . .
C44 C 1.1611(2) -0.0125(2) 0.58057(13) 0.0395(8) Uani 1 1 d . . .
H44A H 1.1399 -0.0707 0.5838 0.047 Uiso 1 1 calc R . .
H44B H 1.1328 0.0238 0.6072 0.047 Uiso 1 1 calc R . .
H44C H 1.2297 -0.0037 0.5936 0.047 Uiso 1 1 calc R . .
C48 C 0.8110(2) 0.20910(16) 0.00211(12) 0.0246(6) Uani 1 1 d . . .
C49 C 0.8185(2) 0.17973(19) -0.05713(13) 0.0334(7) Uani 1 1 d . . .
H49 H 0.8634 0.1421 -0.0623 0.040 Uiso 1 1 calc R . .
C50 C 0.7604(2) 0.2057(2) -0.10816(13) 0.0394(8) Uani 1 1 d . . .
H50 H 0.7657 0.1850 -0.1482 0.047 Uiso 1 1 calc R . .
C51 C 0.6947(2) 0.26076(19) -0.10289(13) 0.0359(8) Uani 1 1 d . . .
C52 C 0.6874(2) 0.28948(19) -0.04329(14) 0.0365(7) Uani 1 1 d . . .
H52 H 0.6427 0.3272 -0.0382 0.044 Uiso 1 1 calc R . .
C53 C 0.7450(2) 0.26336(18) 0.00826(13) 0.0302(7) Uani 1 1 d . . .
H53 H 0.7389 0.2831 0.0484 0.036 Uiso 1 1 calc R . .
C54 C 0.6343(2) 0.2893(2) -0.15926(15) 0.0455(9) Uani 1 1 d . . .
H54A H 0.5754 0.3052 -0.1495 0.055 Uiso 1 1 calc R . .
H54B H 0.6204 0.2441 -0.1925 0.055 Uiso 1 1 calc R . .
H54C H 0.6675 0.3374 -0.1726 0.055 Uiso 1 1 calc R . .
N61 N 1.02618(15) 0.31401(12) 0.36564(9) 0.0176(4) Uani 1 1 d . . .
N62 N 0.95295(15) 0.25788(12) 0.34224(9) 0.0172(4) Uani 1 1 d . . .
C62 C 0.86590(19) 0.27222(16) 0.34860(11) 0.0210(6) Uani 1 1 d . . .
C63 C 0.84861(19) 0.34674(16) 0.37825(13) 0.0267(6) Uani 1 1 d . . .
H63 H 0.7870 0.3561 0.3827 0.032 Uiso 1 1 calc R . .
C64 C 0.9223(2) 0.40523(17) 0.40040(13) 0.0271(6) Uani 1 1 d . . .
H64 H 0.9133 0.4570 0.4200 0.032 Uiso 1 1 calc R . .
C65 C 1.01203(19) 0.38739(16) 0.39370(12) 0.0215(6) Uani 1 1 d . . .
C66 C 1.09680(18) 0.44380(16) 0.41628(12) 0.0226(6) Uani 1 1 d . . .
H66 H 1.0943 0.4959 0.4380 0.027 Uiso 1 1 calc R . .
N63 N 1.17481(15) 0.42214(12) 0.40640(9) 0.0192(5) Uani 1 1 d . . .
C68 C 1.26014(18) 0.47455(15) 0.43109(11) 0.0203(5) Uani 1 1 d . . .
C69 C 1.2709(2) 0.53106(17) 0.48310(13) 0.0299(7) Uani 1 1 d . . .
H69 H 1.2214 0.5344 0.5045 0.036 Uiso 1 1 calc R . .
C70 C 1.3536(2) 0.58203(18) 0.50331(13) 0.0320(7) Uani 1 1 d . . .
H70 H 1.3606 0.6198 0.5390 0.038 Uiso 1 1 calc R . .
C71 C 1.42693(19) 0.57917(16) 0.47240(12) 0.0244(6) Uani 1 1 d . . .
C72 C 1.41639(19) 0.51993(16) 0.42241(12) 0.0250(6) Uani 1 1 d . . .
H72 H 1.4665 0.5153 0.4017 0.030 Uiso 1 1 calc R . .
C73 C 1.33418(19) 0.46745(16) 0.40217(12) 0.0226(6) Uani 1 1 d . . .
H73 H 1.3289 0.4267 0.3684 0.027 Uiso 1 1 calc R . .
C74 C 1.5150(2) 0.63788(18) 0.49260(14) 0.0337(7) Uani 1 1 d . . .
H74A H 1.5091 0.6869 0.4692 0.040 Uiso 1 1 calc R . .
H74B H 1.5689 0.6098 0.4850 0.040 Uiso 1 1 calc R . .
H74C H 1.5245 0.6551 0.5368 0.040 Uiso 1 1 calc R . .
C76 C 0.79313(18) 0.20530(15) 0.32218(11) 0.0198(5) Uani 1 1 d . . .
H76 H 0.7290 0.2109 0.3220 0.024 Uiso 1 1 calc R . .
N64 N 0.81863(15) 0.13822(13) 0.29906(9) 0.0181(4) Uani 1 1 d . . .
C78 C 0.75288(19) 0.06925(16) 0.27208(11) 0.0206(6) Uani 1 1 d . . .
C79 C 0.6587(2) 0.06241(18) 0.27421(14) 0.0330(7) Uani 1 1 d . . .
H79 H 0.6344 0.1058 0.2952 0.040 Uiso 1 1 calc R . .
C80 C 0.6000(2) -0.00671(18) 0.24619(14) 0.0349(7) Uani 1 1 d . . .
H80 H 0.5358 -0.0106 0.2487 0.042 Uiso 1 1 calc R . .
C81 C 0.6327(2) -0.07060(17) 0.21442(12) 0.0296(7) Uani 1 1 d . . .
C82 C 0.7271(2) -0.06333(18) 0.21220(14) 0.0352(7) Uani 1 1 d . . .
H82 H 0.7512 -0.1063 0.1906 0.042 Uiso 1 1 calc R . .
C83 C 0.7865(2) 0.00505(17) 0.24078(13) 0.0282(6) Uani 1 1 d . . .
H83 H 0.8510 0.0084 0.2391 0.034 Uiso 1 1 calc R . .
C84 C 0.5682(2) -0.14565(19) 0.18416(15) 0.0401(8) Uani 1 1 d . . .
H84A H 0.5842 -0.1939 0.2071 0.048 Uiso 1 1 calc R . .
H84B H 0.5753 -0.1566 0.1415 0.048 Uiso 1 1 calc R . .
H84C H 0.5031 -0.1355 0.1841 0.048 Uiso 1 1 calc R . .
N92 N 0.85472(15) 0.32210(12) 0.19170(9) 0.0191(5) Uani 1 1 d . . .
N91 N 0.93188(15) 0.37550(12) 0.21264(9) 0.0181(5) Uani 1 1 d . . .
C95 C 0.9238(2) 0.45039(16) 0.24085(12) 0.0230(6) Uani 1 1 d . . .
C94 C 0.8380(2) 0.47396(17) 0.24962(14) 0.0337(7) Uani 1 1 d . . .
H94 H 0.8339 0.5272 0.2691 0.040 Uiso 1 1 calc R . .
C93 C 0.7601(2) 0.41931(17) 0.22974(14) 0.0318(7) Uani 1 1 d . . .
H93 H 0.7003 0.4328 0.2353 0.038 Uiso 1 1 calc R . .
C92 C 0.77127(19) 0.34236(16) 0.20081(12) 0.0225(6) Uani 1 1 d . . .
C106 C 0.69305(19) 0.27894(17) 0.17795(12) 0.0249(6) Uani 1 1 d . . .
H106 H 0.6311 0.2897 0.1805 0.030 Uiso 1 1 calc R . .
N94 N 0.70855(15) 0.20809(13) 0.15416(9) 0.0210(5) Uani 1 1 d . . .
C108 C 0.6314(2) 0.14606(17) 0.13176(13) 0.0268(6) Uani 1 1 d . . .
C109 C 0.5423(3) 0.1539(3) 0.1415(3) 0.101(2) Uani 1 1 d . . .
H109 H 0.5302 0.2028 0.1635 0.121 Uiso 1 1 calc R . .
C110 C 0.4713(3) 0.0920(3) 0.1196(3) 0.103(2) Uani 1 1 d . . .
H110 H 0.4107 0.0991 0.1271 0.124 Uiso 1 1 calc R . .
C111 C 0.4838(2) 0.02052(19) 0.08773(15) 0.0369(7) Uani 1 1 d . . .
C112 C 0.5727(2) 0.01236(18) 0.07983(14) 0.0334(7) Uani 1 1 d . . .
H112 H 0.5847 -0.0373 0.0588 0.040 Uiso 1 1 calc R . .
C113 C 0.6460(2) 0.07403(17) 0.10140(12) 0.0273(6) Uani 1 1 d . . .
H113 H 0.7069 0.0660 0.0950 0.033 Uiso 1 1 calc R . .
C114 C 0.4031(2) -0.0465(2) 0.06672(17) 0.0461(9) Uani 1 1 d . . .
H11A H 0.3831 -0.0670 0.1029 0.055 Uiso 1 1 calc R . .
H11B H 0.4233 -0.0925 0.0433 0.055 Uiso 1 1 calc R . .
H11C H 0.3505 -0.0236 0.0404 0.055 Uiso 1 1 calc R . .
C96 C 1.0104(2) 0.50448(16) 0.26058(12) 0.0246(6) Uani 1 1 d . . .
H96 H 1.0112 0.5570 0.2827 0.030 Uiso 1 1 calc R . .
N93 N 1.08615(15) 0.48045(12) 0.24775(9) 0.0200(5) Uani 1 1 d . . .
C98 C 1.1727(2) 0.53169(16) 0.26685(11) 0.0235(6) Uani 1 1 d . . .
C99 C 1.1824(2) 0.60887(17) 0.30144(14) 0.0343(7) Uani 1 1 d . . .
H99 H 1.1295 0.6289 0.3141 0.041 Uiso 1 1 calc R . .
C100 C 1.2679(2) 0.65562(19) 0.31703(15) 0.0396(8) Uani 1 1 d . . .
H100 H 1.2731 0.7081 0.3400 0.048 Uiso 1 1 calc R . .
C101 C 1.3466(2) 0.62819(18) 0.30008(13) 0.0343(7) Uani 1 1 d . . .
C102 C 1.3375(2) 0.55094(18) 0.26603(13) 0.0316(7) Uani 1 1 d . . .
H102 H 1.3908 0.5306 0.2542 0.038 Uiso 1 1 calc R . .
C103 C 1.2508(2) 0.50375(16) 0.24941(12) 0.0255(6) Uani 1 1 d . . .
H103 H 1.2452 0.4517 0.2258 0.031 Uiso 1 1 calc R . .
C104 C 1.4402(2) 0.6795(2) 0.31925(16) 0.0467(9) Uani 1 1 d . . .
H10A H 1.4788 0.6671 0.2893 0.056 Uiso 1 1 calc R . .
H10B H 1.4723 0.6662 0.3602 0.056 Uiso 1 1 calc R . .
H10C H 1.4305 0.7387 0.3207 0.056 Uiso 1 1 calc R . .
P1 P 0.98750(8) 0.67224(6) 0.43220(5) 0.0507(3) Uani 1 1 d . . .
F11 F 0.97619(16) 0.60388(13) 0.37456(9) 0.0622(6) Uani 1 1 d . . .
F12 F 1.07734(19) 0.63116(14) 0.46700(11) 0.0800(8) Uani 1 1 d . . .
F13 F 1.05461(17) 0.73160(15) 0.40246(12) 0.0761(7) Uani 1 1 d . . .
F14 F 0.9980(2) 0.73697(14) 0.49096(12) 0.0884(9) Uani 1 1 d . . .
F15 F 0.90043(17) 0.71408(17) 0.39801(13) 0.0853(8) Uani 1 1 d . . .
F16 F 0.9222(2) 0.61014(15) 0.46144(11) 0.0947(10) Uani 1 1 d . . .
P2 P 0.15867(6) 0.10333(5) 0.94880(4) 0.0411(2) Uani 1 1 d . . .
F21 F 0.12774(14) 0.05342(13) 0.88223(9) 0.0558(6) Uani 1 1 d . . .
F22 F 0.18837(17) 0.15291(12) 1.01646(9) 0.0641(6) Uani 1 1 d . . .
F23 F 0.05207(17) 0.1084(2) 0.95006(13) 0.1040(11) Uani 1 1 d . . .
F24 F 0.26478(17) 0.09750(19) 0.94856(13) 0.1010(11) Uani 1 1 d . . .
F25 F 0.1630(2) 0.18736(14) 0.91850(12) 0.0905(9) Uani 1 1 d . . .
F26 F 0.1545(3) 0.01908(13) 0.98036(12) 0.1084(11) Uani 1 1 d . . .
P3 P 0.65223(6) 0.05554(5) 0.69149(4) 0.0356(2) Uani 1 1 d D . .
F31 F 0.70119(14) -0.00316(13) 0.64919(10) 0.0603(6) Uani 1 1 d D A .
F32 F 0.60341(14) 0.11197(13) 0.73356(10) 0.0594(6) Uani 1 1 d D A .
F33 F 0.57794(18) -0.02345(14) 0.69145(15) 0.0664(6) Uani 0.90 1 d PD A 1
F34 F 0.58450(19) 0.08093(18) 0.63094(12) 0.0683(5) Uani 0.90 1 d PD A 1
F35 F 0.72720(19) 0.12914(15) 0.68890(15) 0.0664(6) Uani 0.90 1 d PD A 1
F36 F 0.7186(2) 0.02678(19) 0.75039(12) 0.0683(5) Uani 0.90 1 d PD A 1
F37 F 0.7554(9) 0.0842(12) 0.7416(7) 0.038(3) Uani 0.10 1 d PD A 2
F38 F 0.6319(16) -0.0017(12) 0.7465(10) 0.078(6) Uani 0.10 1 d PD A 2
F39 F 0.5529(8) 0.0331(12) 0.6583(7) 0.038(3) Uani 0.10 1 d PD A 2
F310 F 0.6788(16) 0.1267(12) 0.6550(12) 0.078(6) Uani 0.10 1 d PD A 2
P4 P 0.48827(5) 0.65370(5) 0.71035(4) 0.03238(19) Uani 1 1 d . . .
F41 F 0.59715(12) 0.64022(11) 0.72896(10) 0.0485(5) Uani 1 1 d . B .
F42 F 0.37891(13) 0.66777(13) 0.69286(10) 0.0538(5) Uani 1 1 d . B .
F43 F 0.4749(5) 0.6312(3) 0.7770(3) 0.0621(11) Uani 0.60 1 d P B 1
F44 F 0.5069(3) 0.7466(2) 0.7317(2) 0.0537(9) Uani 0.60 1 d P B 1
F45 F 0.4652(3) 0.5537(2) 0.6887(2) 0.0537(9) Uani 0.60 1 d P B 1
F46 F 0.4989(3) 0.6683(3) 0.64327(18) 0.0621(11) Uani 0.60 1 d P B 1
F47 F 0.5141(4) 0.7227(5) 0.6646(4) 0.0728(19) Uani 0.40 1 d P B 2
F48 F 0.4684(5) 0.5862(5) 0.6590(4) 0.082(2) Uani 0.40 1 d P B 2
F49 F 0.5129(5) 0.7328(5) 0.7649(3) 0.082(2) Uani 0.40 1 d P B 2
F410 F 0.4668(7) 0.6006(5) 0.7618(5) 0.0728(19) Uani 0.40 1 d P B 2
O120 O 0.7074(2) 0.2005(2) 0.42984(13) 0.0766(9) Uani 1 1 d . . .
C120 C 0.6672(3) 0.1796(2) 0.46766(17) 0.0484(9) Uani 1 1 d . . .
C121 C 0.6971(3) 0.2132(3) 0.53296(17) 0.0605(11) Uani 1 1 d . . .
H12A H 0.7584 0.2457 0.5394 0.073 Uiso 1 1 calc R . .
H12B H 0.7018 0.1672 0.5595 0.073 Uiso 1 1 calc R . .
H12C H 0.6508 0.2491 0.5433 0.073 Uiso 1 1 calc R . .
C122 C 0.5834(4) 0.1174(4) 0.4504(3) 0.138(3) Uani 1 1 d . . .
H12D H 0.5264 0.1454 0.4502 0.166 Uiso 1 1 calc R . .
H12E H 0.5880 0.0757 0.4806 0.166 Uiso 1 1 calc R . .
H12F H 0.5804 0.0900 0.4092 0.166 Uiso 1 1 calc R . .
O130 O 0.9532(3) 0.66998(19) 0.21447(15) 0.0911(11) Uani 1 1 d . . .
C130 C 0.9700(4) 0.7444(3) 0.2306(2) 0.0758(14) Uani 1 1 d . . .
C131 C 1.0513(5) 0.7922(4) 0.2153(3) 0.136(3) Uani 1 1 d . . .
H13A H 1.0803 0.7565 0.1888 0.163 Uiso 1 1 calc R . .
H13B H 1.0974 0.8117 0.2535 0.163 Uiso 1 1 calc R . .
H13C H 1.0301 0.8401 0.1936 0.163 Uiso 1 1 calc R . .
C132 C 0.9131(5) 0.7894(5) 0.2639(3) 0.159(3) Uani 1 1 d . . .
H13D H 0.8550 0.7546 0.2638 0.191 Uiso 1 1 calc R . .
H13E H 0.8978 0.8402 0.2441 0.191 Uiso 1 1 calc R . .
H13F H 0.9477 0.8041 0.3067 0.191 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 120.94(8) . . y
N1 Cu1 N63 131.32(8) . . y
N61 Cu1 N63 81.27(8) . . y
N1 Cu1 N3 81.28(8) . . y
N61 Cu1 N3 132.37(8) . . y
N63 Cu1 N3 116.94(8) . . y
N2 Cu2 N91 134.31(8) . . y
N2 Cu2 N93 117.67(8) . . y
N91 Cu2 N93 82.15(9) . . y
N2 Cu2 N4 81.95(9) . . y
N91 Cu2 N4 118.98(9) . . y
N93 Cu2 N4 128.68(8) . . y
N62 Cu3 N31 130.33(8) . . y
N62 Cu3 N33 124.35(8) . . y
N31 Cu3 N33 81.55(9) . . y
N62 Cu3 N64 81.75(8) . . y
N31 Cu3 N64 115.71(8) . . y
N33 Cu3 N64 129.54(8) . . y
N32 Cu4 N92 119.28(8) . . y
N32 Cu4 N34 80.95(9) . . y
N92 Cu4 N34 126.26(8) . . y
N32 Cu4 N94 138.68(8) . . y
N92 Cu4 N94 81.55(9) . . y
N34 Cu4 N94 116.89(9) . . y
N2 N1 C5 119.5(2) . . ?
N2 N1 Cu1 127.15(16) . . ?
C5 N1 Cu1 113.30(17) . . ?
N1 N2 C2 119.5(2) . . ?
N1 N2 Cu2 127.48(15) . . ?
C2 N2 Cu2 112.68(17) . . ?
N2 C2 C3 122.3(2) . . ?
N2 C2 C16 114.6(2) . . ?
C3 C2 C16 123.1(2) . . ?
C4 C3 C2 118.2(2) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 114.5(2) . . ?
C4 C5 C6 123.2(2) . . ?
N3 C6 C5 118.5(2) . . ?
N3 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 N3 C8 120.5(2) . . ?
C6 N3 Cu1 111.86(18) . . ?
C8 N3 Cu1 127.35(17) . . ?
C13 C8 C9 119.4(3) . . ?
C13 C8 N3 117.4(2) . . ?
C9 C8 N3 123.1(2) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 121.2(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
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 . . ?
N4 C16 C2 119.0(2) . . ?
N4 C16 H16 120.5 . . ?
C2 C16 H16 120.5 . . ?
C16 N4 C18 120.3(2) . . ?
C16 N4 Cu2 111.63(18) . . ?
C18 N4 Cu2 127.90(19) . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 N4 117.4(3) . . ?
C19 C18 N4 123.6(3) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C24 122.7(4) . . ?
C20 C21 C24 119.5(4) . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C22 119.8(3) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
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 . . ?
N32 N31 C35 120.0(2) . . ?
N32 N31 Cu3 126.56(16) . . ?
C35 N31 Cu3 113.33(17) . . ?
N31 N32 C32 119.4(2) . . ?
N31 N32 Cu4 127.09(15) . . ?
C32 N32 Cu4 113.56(18) . . ?
N32 C32 C33 122.5(2) . . ?
N32 C32 C46 114.6(2) . . ?
C33 C32 C46 122.9(2) . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 117.9(2) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
N31 C35 C34 122.1(2) . . ?
N31 C35 C36 114.0(2) . . ?
C34 C35 C36 123.9(2) . . ?
N33 C36 C35 118.0(2) . . ?
N33 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 N33 C38 120.5(2) . . ?
C36 N33 Cu3 113.10(18) . . ?
C38 N33 Cu3 126.39(16) . . ?
N34 C46 C32 118.3(2) . . ?
N34 C46 H46 120.9 . . ?
C32 C46 H46 120.9 . . ?
C46 N34 C48 121.0(2) . . ?
C46 N34 Cu4 112.59(18) . . ?
C48 N34 Cu4 126.35(17) . . ?
C39 C38 C43 119.8(3) . . ?
C39 C38 N33 117.4(2) . . ?
C43 C38 N33 122.8(2) . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.9(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C42 118.4(3) . . ?
C40 C41 C44 121.1(3) . . ?
C42 C41 C44 120.5(3) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C38 119.3(3) . . ?
C42 C43 H43 120.4 . . ?
C38 C43 H43 120.4 . . ?
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 . . ?
C53 C48 C49 119.0(3) . . ?
C53 C48 N34 116.9(2) . . ?
C49 C48 N34 124.0(3) . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 122.2(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C52 117.7(3) . . ?
C50 C51 C54 120.8(3) . . ?
C52 C51 C54 121.5(3) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C48 C53 C52 120.9(3) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 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 . . ?
N62 N61 C65 119.6(2) . . ?
N62 N61 Cu1 127.61(15) . . ?
C65 N61 Cu1 112.75(17) . . ?
N61 N62 C62 120.6(2) . . ?
N61 N62 Cu3 126.17(16) . . ?
C62 N62 Cu3 113.20(16) . . ?
N62 C62 C63 121.5(2) . . ?
N62 C62 C76 114.8(2) . . ?
C63 C62 C76 123.6(2) . . ?
C64 C63 C62 118.2(2) . . ?
C64 C63 H63 120.9 . . ?
C62 C63 H63 120.9 . . ?
C63 C64 C65 118.5(2) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
N61 C65 C64 121.6(2) . . ?
N61 C65 C66 114.4(2) . . ?
C64 C65 C66 124.0(2) . . ?
N63 C66 C65 118.9(2) . . ?
N63 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C66 N63 C68 120.0(2) . . ?
C66 N63 Cu1 112.62(18) . . ?
C68 N63 Cu1 127.16(16) . . ?
C73 C68 C69 119.5(2) . . ?
C73 C68 N63 117.9(2) . . ?
C69 C68 N63 122.6(2) . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 121.3(3) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C72 C71 C70 117.8(3) . . ?
C72 C71 C74 121.0(3) . . ?
C70 C71 C74 121.2(3) . . ?
C73 C72 C71 121.4(3) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C68 C73 C72 119.9(2) . . ?
C68 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
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 . . ?
N64 C76 C62 117.7(2) . . ?
N64 C76 H76 121.2 . . ?
C62 C76 H76 121.2 . . ?
C76 N64 C78 122.0(2) . . ?
C76 N64 Cu3 112.39(17) . . ?
C78 N64 Cu3 125.46(16) . . ?
C79 C78 C83 118.5(2) . . ?
C79 C78 N64 124.7(2) . . ?
C83 C78 N64 116.8(2) . . ?
C80 C79 C78 120.6(3) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C81 121.3(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C82 117.9(3) . . ?
C80 C81 C84 120.9(3) . . ?
C82 C81 C84 121.2(3) . . ?
C83 C82 C81 121.1(3) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C78 120.6(3) . . ?
C82 C83 H83 119.7 . . ?
C78 C83 H83 119.7 . . ?
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 . . ?
C92 N92 N91 119.8(2) . . ?
C92 N92 Cu4 112.33(17) . . ?
N91 N92 Cu4 127.86(16) . . ?
N92 N91 C95 119.3(2) . . ?
N92 N91 Cu2 128.53(15) . . ?
C95 N91 Cu2 111.88(17) . . ?
N91 C95 C94 122.2(3) . . ?
N91 C95 C96 115.4(2) . . ?
C94 C95 C96 122.5(2) . . ?
C93 C94 C95 118.6(2) . . ?
C93 C94 H94 120.7 . . ?
C95 C94 H94 120.7 . . ?
C94 C93 C92 117.6(3) . . ?
C94 C93 H93 121.2 . . ?
C92 C93 H93 121.2 . . ?
N92 C92 C93 122.5(2) . . ?
N92 C92 C106 115.2(2) . . ?
C93 C92 C106 122.4(2) . . ?
N94 C106 C92 119.4(2) . . ?
N94 C106 H106 120.3 . . ?
C92 C106 H106 120.3 . . ?
C106 N94 C108 119.1(2) . . ?
C106 N94 Cu4 111.10(18) . . ?
C108 N94 Cu4 129.34(16) . . ?
C113 C108 C109 117.6(3) . . ?
C113 C108 N94 119.3(2) . . ?
C109 C108 N94 123.1(3) . . ?
C110 C109 C108 120.6(3) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C111 C110 C109 122.7(4) . . ?
C111 C110 H110 118.6 . . ?
C109 C110 H110 118.6 . . ?
C110 C111 C112 116.3(3) . . ?
C110 C111 C114 120.0(3) . . ?
C112 C111 C114 123.6(3) . . ?
C111 C112 C113 122.3(3) . . ?
C111 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C108 C113 C112 120.5(3) . . ?
C108 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
C111 C114 H11A 109.5 . . ?
C111 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C111 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
N93 C96 C95 119.0(2) . . ?
N93 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
C96 N93 C98 120.6(2) . . ?
C96 N93 Cu2 111.45(18) . . ?
C98 N93 Cu2 127.98(17) . . ?
C103 C98 C99 118.7(3) . . ?
C103 C98 N93 117.7(2) . . ?
C99 C98 N93 123.6(3) . . ?
C100 C99 C98 120.2(3) . . ?
C100 C99 H99 119.9 . . ?
C98 C99 H99 119.9 . . ?
C99 C100 C101 121.6(3) . . ?
C99 C100 H100 119.2 . . ?
C101 C100 H100 119.2 . . ?
C100 C101 C102 118.3(3) . . ?
C100 C101 C104 120.6(3) . . ?
C102 C101 C104 121.0(3) . . ?
C103 C102 C101 120.3(3) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C98 C103 C102 120.8(3) . . ?
C98 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C101 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
F15 P1 F14 90.19(15) . . ?
F15 P1 F13 89.75(14) . . ?
F14 P1 F13 91.97(15) . . ?
F15 P1 F16 91.66(17) . . ?
F14 P1 F16 89.40(14) . . ?
F13 P1 F16 178.03(15) . . ?
F15 P1 F12 178.96(17) . . ?
F14 P1 F12 89.38(13) . . ?
F13 P1 F12 89.32(15) . . ?
F16 P1 F12 89.28(17) . . ?
F15 P1 F11 90.93(14) . . ?
F14 P1 F11 177.69(15) . . ?
F13 P1 F11 90.05(13) . . ?
F16 P1 F11 88.55(13) . . ?
F12 P1 F11 89.53(12) . . ?
F25 P2 F24 89.66(18) . . ?
F25 P2 F23 91.17(18) . . ?
F24 P2 F23 179.0(2) . . ?
F25 P2 F26 179.19(14) . . ?
F24 P2 F26 90.45(19) . . ?
F23 P2 F26 88.72(19) . . ?
F25 P2 F21 90.46(13) . . ?
F24 P2 F21 91.07(12) . . ?
F23 P2 F21 89.42(12) . . ?
F26 P2 F21 90.34(13) . . ?
F25 P2 F22 90.18(13) . . ?
F24 P2 F22 89.73(13) . . ?
F23 P2 F22 89.77(13) . . ?
F26 P2 F22 89.02(13) . . ?
F21 P2 F22 178.98(12) . . ?
F39 P3 F310 99.8(11) . . ?
F39 P3 F35 133.3(8) . . ?
F310 P3 F35 34.4(10) . . ?
F39 P3 F32 81.4(5) . . ?
F310 P3 F32 93.9(8) . . ?
F35 P3 F32 91.35(13) . . ?
F39 P3 F36 135.4(8) . . ?
F310 P3 F36 124.6(10) . . ?
F35 P3 F36 90.46(17) . . ?
F32 P3 F36 91.02(13) . . ?
F39 P3 F34 43.4(8) . . ?
F310 P3 F34 56.8(10) . . ?
F35 P3 F34 91.08(17) . . ?
F32 P3 F34 90.52(13) . . ?
F36 P3 F34 177.80(16) . . ?
F39 P3 F31 98.3(5) . . ?
F310 P3 F31 87.0(8) . . ?
F35 P3 F31 89.50(13) . . ?
F32 P3 F31 179.05(13) . . ?
F36 P3 F31 88.57(13) . . ?
F34 P3 F31 89.86(13) . . ?
F39 P3 F33 47.2(8) . . ?
F310 P3 F33 145.0(10) . . ?
F35 P3 F33 176.60(14) . . ?
F32 P3 F33 92.05(13) . . ?
F36 P3 F33 89.64(17) . . ?
F34 P3 F33 88.74(16) . . ?
F31 P3 F33 87.10(12) . . ?
F39 P3 F38 88.6(11) . . ?
F310 P3 F38 164.5(13) . . ?
F35 P3 F38 133.8(9) . . ?
F32 P3 F38 74.4(7) . . ?
F36 P3 F38 47.4(8) . . ?
F34 P3 F38 131.7(9) . . ?
F31 P3 F38 104.7(7) . . ?
F33 P3 F38 47.7(9) . . ?
F39 P3 F37 168.5(7) . . ?
F310 P3 F37 86.3(11) . . ?
F35 P3 F37 51.9(7) . . ?
F32 P3 F37 88.5(5) . . ?
F36 P3 F37 38.7(7) . . ?
F34 P3 F37 143.0(7) . . ?
F31 P3 F37 91.7(5) . . ?
F33 P3 F37 128.3(7) . . ?
F38 P3 F37 83.3(10) . . ?
F48 P4 F44 149.2(4) . . ?
F48 P4 F410 97.6(5) . . ?
F44 P4 F410 112.5(4) . . ?
F48 P4 F46 57.0(4) . . ?
F44 P4 F46 92.8(2) . . ?
F410 P4 F46 154.7(4) . . ?
F48 P4 F41 93.3(3) . . ?
F44 P4 F41 92.55(19) . . ?
F410 P4 F41 91.1(4) . . ?
F46 P4 F41 89.81(18) . . ?
F48 P4 F43 118.4(4) . . ?
F44 P4 F43 91.8(3) . . ?
F410 P4 F43 20.8(4) . . ?
F46 P4 F43 175.4(3) . . ?
F41 P4 F43 90.5(3) . . ?
F48 P4 F42 87.5(3) . . ?
F44 P4 F42 86.96(19) . . ?
F410 P4 F42 88.3(4) . . ?
F46 P4 F42 91.06(18) . . ?
F41 P4 F42 179.02(12) . . ?
F43 P4 F42 88.7(3) . . ?
F48 P4 F47 91.8(4) . . ?
F44 P4 F47 58.1(3) . . ?
F410 P4 F47 170.6(4) . . ?
F46 P4 F47 34.8(3) . . ?
F41 P4 F47 88.7(2) . . ?
F43 P4 F47 149.8(4) . . ?
F42 P4 F47 91.7(2) . . ?
F48 P4 F45 32.1(4) . . ?
F44 P4 F45 178.0(2) . . ?
F410 P4 F45 66.0(3) . . ?
F46 P4 F45 88.7(2) . . ?
F41 P4 F45 88.82(17) . . ?
F43 P4 F45 86.7(3) . . ?
F42 P4 F45 91.64(17) . . ?
F47 P4 F45 123.4(3) . . ?
F48 P4 F49 176.7(4) . . ?
F44 P4 F49 27.7(3) . . ?
F410 P4 F49 85.7(4) . . ?
F46 P4 F49 119.7(4) . . ?
F41 P4 F49 86.2(3) . . ?
F43 P4 F49 64.9(4) . . ?
F42 P4 F49 93.0(3) . . ?
F47 P4 F49 84.9(4) . . ?
F45 P4 F49 151.1(4) . . ?
O120 C120 C121 122.1(4) . . ?
O120 C120 C122 120.1(4) . . ?
C121 C120 C122 117.8(4) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
O130 C130 C132 122.9(6) . . ?
O130 C130 C131 120.1(5) . . ?
C132 C130 C131 117.0(6) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
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 1.996(2) . y
Cu1 N61 2.013(2) . y
Cu1 N63 2.032(2) . y
Cu1 N3 2.044(2) . y
Cu2 N2 2.001(2) . y
Cu2 N91 2.002(2) . y
Cu2 N93 2.035(2) . y
Cu2 N4 2.037(2) . y
Cu3 N62 1.9767(19) . y
Cu3 N31 1.999(2) . y
Cu3 N33 2.013(2) . y
Cu3 N64 2.026(2) . y
Cu4 N32 2.004(2) . y
Cu4 N92 2.021(2) . y
Cu4 N34 2.046(2) . y
Cu4 N94 2.049(2) . y
N1 N2 1.342(3) . ?
N1 C5 1.351(3) . ?
N2 C2 1.352(3) . ?
C2 C3 1.392(4) . ?
C2 C16 1.459(4) . ?
C3 C4 1.358(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(4) . ?
C6 N3 1.286(3) . ?
C6 H6 0.9500 . ?
N3 C8 1.428(3) . ?
C8 C13 1.387(4) . ?
C8 C9 1.391(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C14 1.501(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 N4 1.287(3) . ?
C16 H16 0.9500 . ?
N4 C18 1.433(3) . ?
C18 C23 1.382(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(6) . ?
C21 C24 1.515(5) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N31 N32 1.339(3) . ?
N31 C35 1.350(3) . ?
N32 C32 1.346(3) . ?
C32 C33 1.400(4) . ?
C32 C46 1.459(4) . ?
C33 C34 1.365(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.466(4) . ?
C36 N33 1.287(3) . ?
C36 H36 0.9500 . ?
N33 C38 1.424(3) . ?
C46 N34 1.283(3) . ?
C46 H46 0.9500 . ?
N34 C48 1.428(3) . ?
C38 C39 1.393(4) . ?
C38 C43 1.403(4) . ?
C39 C40 1.388(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(4) . ?
C41 C44 1.506(4) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C48 C53 1.379(4) . ?
C48 C49 1.398(4) . ?
C49 C50 1.381(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.401(4) . ?
C51 C54 1.499(4) . ?
C52 C53 1.386(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N61 N62 1.336(3) . ?
N61 C65 1.355(3) . ?
N62 C62 1.348(3) . ?
C62 C63 1.402(3) . ?
C62 C76 1.453(4) . ?
C63 C64 1.359(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.403(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.454(4) . ?
C66 N63 1.279(3) . ?
C66 H66 0.9500 . ?
N63 C68 1.433(3) . ?
C68 C73 1.379(4) . ?
C68 C69 1.396(3) . ?
C69 C70 1.379(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.393(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(4) . ?
C71 C74 1.504(4) . ?
C72 C73 1.387(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 N64 1.286(3) . ?
C76 H76 0.9500 . ?
N64 C78 1.421(3) . ?
C78 C79 1.384(4) . ?
C78 C83 1.391(4) . ?
C79 C80 1.378(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.386(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.388(4) . ?
C81 C84 1.500(4) . ?
C82 C83 1.377(4) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N92 C92 1.342(3) . ?
N92 N91 1.342(3) . ?
N91 C95 1.352(3) . ?
C95 C94 1.390(4) . ?
C95 C96 1.448(4) . ?
C94 C93 1.358(4) . ?
C94 H94 0.9500 . ?
C93 C92 1.400(4) . ?
C93 H93 0.9500 . ?
C92 C106 1.454(4) . ?
C106 N94 1.287(3) . ?
C106 H106 0.9500 . ?
N94 C108 1.428(3) . ?
C108 C113 1.362(4) . ?
C108 C109 1.379(5) . ?
C109 C110 1.368(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.360(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.363(4) . ?
C111 C114 1.510(4) . ?
C112 C113 1.385(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C96 N93 1.284(3) . ?
C96 H96 0.9500 . ?
N93 C98 1.423(3) . ?
C98 C103 1.381(4) . ?
C98 C99 1.402(4) . ?
C99 C100 1.373(4) . ?
C99 H99 0.9500 . ?
C100 C101 1.382(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.398(4) . ?
C101 C104 1.506(4) . ?
C102 C103 1.391(4) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
P1 F15 1.571(3) . ?
P1 F14 1.589(2) . ?
P1 F13 1.591(3) . ?
P1 F16 1.594(3) . ?
P1 F12 1.599(2) . ?
P1 F11 1.605(2) . ?
P2 F25 1.563(3) . ?
P2 F24 1.564(2) . ?
P2 F23 1.575(2) . ?
P2 F26 1.580(3) . ?
P2 F21 1.5930(19) . ?
P2 F22 1.610(2) . ?
P3 F39 1.488(11) . ?
P3 F310 1.525(13) . ?
P3 F35 1.565(3) . ?
P3 F32 1.5774(19) . ?
P3 F36 1.581(3) . ?
P3 F34 1.596(3) . ?
P3 F31 1.604(2) . ?
P3 F33 1.609(2) . ?
P3 F38 1.645(13) . ?
P3 F37 1.686(11) . ?
P4 F48 1.488(6) . ?
P4 F44 1.530(4) . ?
P4 F410 1.546(10) . ?
P4 F46 1.563(4) . ?
P4 F41 1.5968(19) . ?
P4 F43 1.597(6) . ?
P4 F42 1.6047(19) . ?
P4 F47 1.636(6) . ?
P4 F45 1.644(4) . ?
P4 F49 1.663(6) . ?
O120 C120 1.175(4) . ?
C120 C121 1.475(5) . ?
C120 C122 1.488(6) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
O130 C130 1.223(5) . ?
C130 C132 1.434(7) . ?
C130 C131 1.479(7) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
