#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:52:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179132 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309457.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_4309457
loop_
_publ_author_name
'Ruifa Zong'
'Randolph P. Thummel'
_publ_section_title
;
2,2';9',2''-Ter[1,10]phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5984
_journal_page_last               5986
_journal_paper_doi               10.1021/ic050712w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H40 N12 Cu3 3+, 3 P F6 -, 3 C2 H3 N'
_chemical_formula_sum            'C78 H49 Cu3 F18 N15 P3'
_chemical_formula_weight         1821.85
_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                100.631(1)
_cell_angle_beta                 103.373(1)
_cell_angle_gamma                107.167(1)
_cell_formula_units_Z            2
_cell_length_a                   13.7084(7)
_cell_length_b                   16.0177(8)
_cell_length_c                   18.4630(9)
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.18
_cell_volume                     3626.4(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19060
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark greenish-brown'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Diamond column'
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00077(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         12589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.335
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+5.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                9631
_reflns_number_total             12591
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic050712wsi20050506_115450.cif
_cod_data_source_block           k883
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309457
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 0.71467(3) 0.39945(2) 0.41846(2) 0.02826(10) Uani 1 1 d . . .
Cu2 Cu 0.60906(3) 0.33300(2) 0.244172(19) 0.02658(9) Uani 1 1 d . . .
Cu3 Cu 0.51786(3) 0.27333(2) 0.07041(2) 0.03046(10) Uani 1 1 d . . .
N1 N 0.61719(19) 0.32478(17) 0.47040(14) 0.0318(5) Uani 1 1 d . . .
C2 C 0.6297(3) 0.2614(2) 0.50514(19) 0.0407(7) Uani 1 1 d . . .
H2 H 0.6958 0.2525 0.5145 0.049 Uiso 1 1 calc R . .
C3 C 0.5484(3) 0.2068(3) 0.5285(2) 0.0543(9) Uani 1 1 d . . .
H3 H 0.5603 0.1624 0.5527 0.065 Uiso 1 1 calc R . .
C4 C 0.4519(3) 0.2189(3) 0.5158(2) 0.0555(10) Uani 1 1 d . . .
H4 H 0.3969 0.1829 0.5311 0.067 Uiso 1 1 calc R . .
C5 C 0.4354(2) 0.2854(2) 0.47964(18) 0.0435(8) Uani 1 1 d . . .
C6 C 0.3392(3) 0.3065(3) 0.4669(2) 0.0572(11) Uani 1 1 d . . .
H6 H 0.2815 0.2723 0.4810 0.069 Uiso 1 1 calc R . .
C7 C 0.3298(3) 0.3738(3) 0.4355(2) 0.0548(10) Uani 1 1 d . . .
H7 H 0.2668 0.3875 0.4305 0.066 Uiso 1 1 calc R . .
C8 C 0.4126(2) 0.4255(3) 0.40941(18) 0.0425(8) Uani 1 1 d . . .
C9 C 0.4086(3) 0.4967(3) 0.37651(19) 0.0466(9) Uani 1 1 d . . .
H9 H 0.3495 0.5159 0.3725 0.056 Uiso 1 1 calc R . .
C10 C 0.4900(3) 0.5385(2) 0.35030(18) 0.0409(8) Uani 1 1 d . . .
H10 H 0.4892 0.5884 0.3305 0.049 Uiso 1 1 calc R . .
C11 C 0.5752(2) 0.50601(19) 0.35322(16) 0.0311(6) Uani 1 1 d . . .
N12 N 0.58459(18) 0.44115(15) 0.38775(13) 0.0273(5) Uani 1 1 d . . .
C13 C 0.5061(2) 0.4027(2) 0.41715(16) 0.0312(6) Uani 1 1 d . . .
C14 C 0.5203(2) 0.3359(2) 0.45677(16) 0.0324(6) Uani 1 1 d . . .
N15 N 0.68707(17) 0.47503(15) 0.27833(13) 0.0252(5) Uani 1 1 d . . .
C16 C 0.6589(2) 0.53908(19) 0.31655(16) 0.0299(6) Uani 1 1 d . . .
C17 C 0.7089(3) 0.6320(2) 0.32430(18) 0.0389(7) Uani 1 1 d . . .
H17 H 0.6837 0.6750 0.3479 0.047 Uiso 1 1 calc R . .
C18 C 0.7944(3) 0.6591(2) 0.29722(19) 0.0421(8) Uani 1 1 d . . .
H18 H 0.8296 0.7211 0.3035 0.051 Uiso 1 1 calc R . .
C19 C 0.8295(2) 0.5945(2) 0.26022(17) 0.0359(7) Uani 1 1 d . . .
C20 C 0.9219(3) 0.6164(2) 0.2338(2) 0.0446(8) Uani 1 1 d . . .
H20 H 0.9609 0.6776 0.2396 0.053 Uiso 1 1 calc R . .
C21 C 0.9542(3) 0.5515(2) 0.20088(19) 0.0445(8) Uani 1 1 d . . .
H21 H 1.0167 0.5682 0.1859 0.053 Uiso 1 1 calc R . .
C22 C 0.8947(2) 0.4569(2) 0.18818(17) 0.0363(7) Uani 1 1 d . . .
C23 C 0.9242(2) 0.3864(3) 0.15442(19) 0.0431(8) Uani 1 1 d . . .
H23 H 0.9884 0.3997 0.1413 0.052 Uiso 1 1 calc R . .
C24 C 0.8600(2) 0.2983(2) 0.14041(18) 0.0395(7) Uani 1 1 d . . .
H24 H 0.8807 0.2506 0.1193 0.047 Uiso 1 1 calc R . .
C25 C 0.7623(2) 0.2796(2) 0.15802(16) 0.0307(6) Uani 1 1 d . . .
N26 N 0.73424(17) 0.34479(15) 0.19405(12) 0.0249(5) Uani 1 1 d . . .
C27 C 0.8000(2) 0.43224(19) 0.20973(15) 0.0277(6) Uani 1 1 d . . .
C28 C 0.7703(2) 0.50215(19) 0.25015(15) 0.0273(6) Uani 1 1 d . . .
N29 N 0.58051(19) 0.17954(15) 0.10846(13) 0.0283(5) Uani 1 1 d . . .
C30 C 0.6826(2) 0.1863(2) 0.13408(16) 0.0312(6) Uani 1 1 d . . .
C31 C 0.7111(3) 0.1090(2) 0.13927(18) 0.0399(7) Uani 1 1 d . . .
H31 H 0.7835 0.1141 0.1520 0.048 Uiso 1 1 calc R . .
C32 C 0.6327(3) 0.0274(2) 0.12569(18) 0.0440(8) Uani 1 1 d . . .
H32 H 0.6511 -0.0237 0.1315 0.053 Uiso 1 1 calc R . .
C33 C 0.5248(3) 0.0193(2) 0.10301(18) 0.0400(7) Uani 1 1 d . . .
C34 C 0.4368(3) -0.0619(2) 0.0910(2) 0.0519(9) Uani 1 1 d . . .
H34 H 0.4501 -0.1142 0.0995 0.062 Uiso 1 1 calc R . .
C35 C 0.3348(3) -0.0648(2) 0.0677(2) 0.0532(10) Uani 1 1 d . . .
H35 H 0.2786 -0.1184 0.0626 0.064 Uiso 1 1 calc R . .
C36 C 0.3095(3) 0.0115(2) 0.05058(19) 0.0416(8) Uani 1 1 d . . .
C37 C 0.2052(3) 0.0107(2) 0.0227(2) 0.0506(9) Uani 1 1 d . . .
H37 H 0.1460 -0.0410 0.0166 0.061 Uiso 1 1 calc R . .
C38 C 0.1902(3) 0.0860(2) 0.0046(2) 0.0502(9) Uani 1 1 d . . .
H38 H 0.1206 0.0866 -0.0138 0.060 Uiso 1 1 calc R . .
C39 C 0.2792(2) 0.1618(2) 0.0138(2) 0.0419(8) Uani 1 1 d . . .
H39 H 0.2674 0.2124 0.0000 0.050 Uiso 1 1 calc R . .
N40 N 0.37951(19) 0.16615(16) 0.04090(14) 0.0316(5) Uani 1 1 d . . .
C41 C 0.3947(2) 0.09181(19) 0.06018(16) 0.0310(6) Uani 1 1 d . . .
C42 C 0.5028(2) 0.09737(18) 0.09093(16) 0.0303(6) Uani 1 1 d . . .
N43 N 0.61979(18) 0.35500(16) 0.02719(13) 0.0294(5) Uani 1 1 d . . .
C44 C 0.6876(2) 0.3370(2) -0.00916(18) 0.0359(7) Uani 1 1 d . . .
H44 H 0.6822 0.2762 -0.0256 0.043 Uiso 1 1 calc R . .
C45 C 0.7667(3) 0.4040(2) -0.02413(19) 0.0418(8) Uani 1 1 d . . .
H45 H 0.8141 0.3883 -0.0487 0.050 Uiso 1 1 calc R . .
C46 C 0.7739(2) 0.4924(2) -0.00250(19) 0.0409(8) Uani 1 1 d . . .
H46 H 0.8262 0.5381 -0.0124 0.049 Uiso 1 1 calc R . .
C47 C 0.7031(2) 0.5144(2) 0.03444(17) 0.0338(7) Uani 1 1 d . . .
C48 C 0.7015(3) 0.6047(2) 0.05659(19) 0.0416(8) Uani 1 1 d . . .
H48 H 0.7521 0.6527 0.0476 0.050 Uiso 1 1 calc R . .
C49 C 0.6296(3) 0.6224(2) 0.08983(19) 0.0403(8) Uani 1 1 d . . .
H49 H 0.6280 0.6816 0.1008 0.048 Uiso 1 1 calc R . .
C50 C 0.5551(2) 0.55212(19) 0.10881(17) 0.0328(7) Uani 1 1 d . . .
C51 C 0.4784(3) 0.5653(2) 0.14388(17) 0.0373(7) Uani 1 1 d . . .
H51 H 0.4707 0.6223 0.1540 0.045 Uiso 1 1 calc R . .
C52 C 0.4149(2) 0.4950(2) 0.16336(17) 0.0355(7) Uani 1 1 d . . .
H52 H 0.3611 0.5025 0.1847 0.043 Uiso 1 1 calc R . .
C53 C 0.4310(2) 0.41118(19) 0.15106(16) 0.0293(6) Uani 1 1 d . . .
N54 N 0.49943(17) 0.39512(15) 0.11419(13) 0.0258(5) Uani 1 1 d . . .
C55 C 0.5585(2) 0.46382(18) 0.09153(15) 0.0270(6) Uani 1 1 d . . .
C56 C 0.6289(2) 0.44359(18) 0.05008(15) 0.0271(6) Uani 1 1 d . . .
N57 N 0.44041(18) 0.29622(15) 0.21488(13) 0.0273(5) Uani 1 1 d . . .
C58 C 0.3777(2) 0.3376(2) 0.18209(16) 0.0310(6) Uani 1 1 d . . .
C59 C 0.2676(2) 0.3107(2) 0.17484(19) 0.0432(8) Uani 1 1 d . . .
H59 H 0.2264 0.3430 0.1538 0.052 Uiso 1 1 calc R . .
C60 C 0.2216(3) 0.2372(3) 0.1987(2) 0.0525(9) Uani 1 1 d . . .
H60 H 0.1478 0.2176 0.1930 0.063 Uiso 1 1 calc R . .
C61 C 0.2841(2) 0.1909(2) 0.2319(2) 0.0452(8) Uani 1 1 d . . .
C62 C 0.2425(3) 0.1117(3) 0.2568(3) 0.0663(12) Uani 1 1 d . . .
H62 H 0.1691 0.0894 0.2520 0.080 Uiso 1 1 calc R . .
C63 C 0.3054(3) 0.0687(3) 0.2867(3) 0.0643(12) Uani 1 1 d . . .
H63 H 0.2748 0.0155 0.3004 0.077 Uiso 1 1 calc R . .
C64 C 0.4185(3) 0.1023(2) 0.2981(2) 0.0451(8) Uani 1 1 d . . .
C65 C 0.4886(3) 0.0610(2) 0.3302(2) 0.0502(9) Uani 1 1 d . . .
H65 H 0.4614 0.0070 0.3438 0.060 Uiso 1 1 calc R . .
C66 C 0.5956(3) 0.0987(2) 0.3417(2) 0.0429(8) Uani 1 1 d . . .
H66 H 0.6427 0.0708 0.3625 0.052 Uiso 1 1 calc R . .
C67 C 0.6349(2) 0.18036(19) 0.32184(16) 0.0309(6) Uani 1 1 d . . .
N68 N 0.57052(18) 0.22074(15) 0.28926(13) 0.0271(5) Uani 1 1 d . . .
C69 C 0.4636(2) 0.18165(19) 0.27653(17) 0.0314(6) Uani 1 1 d . . .
C70 C 0.3947(2) 0.2246(2) 0.24063(17) 0.0324(6) Uani 1 1 d . . .
N71 N 0.78568(18) 0.31843(15) 0.36511(13) 0.0257(5) Uani 1 1 d . . .
C72 C 0.7508(2) 0.22828(19) 0.33777(16) 0.0293(6) Uani 1 1 d . . .
C73 C 0.8189(3) 0.1822(2) 0.31983(18) 0.0383(7) Uani 1 1 d . . .
H73 H 0.7952 0.1184 0.3070 0.046 Uiso 1 1 calc R . .
C74 C 0.9200(3) 0.2314(2) 0.32129(18) 0.0411(8) Uani 1 1 d . . .
H74 H 0.9650 0.2015 0.3069 0.049 Uiso 1 1 calc R . .
C75 C 0.9564(2) 0.3267(2) 0.34430(16) 0.0348(7) Uani 1 1 d . . .
C76 C 1.0568(2) 0.3846(3) 0.34165(18) 0.0430(8) Uani 1 1 d . . .
H76 H 1.1025 0.3585 0.3231 0.052 Uiso 1 1 calc R . .
C77 C 1.0871(2) 0.4757(3) 0.36527(18) 0.0428(8) Uani 1 1 d . . .
H77 H 1.1521 0.5119 0.3608 0.051 Uiso 1 1 calc R . .
C78 C 1.0224(2) 0.5185(2) 0.39713(17) 0.0347(7) Uani 1 1 d . . .
C79 C 1.0510(2) 0.6125(2) 0.42447(18) 0.0402(8) Uani 1 1 d . . .
H79 H 1.1155 0.6517 0.4217 0.048 Uiso 1 1 calc R . .
C80 C 0.9854(3) 0.6473(2) 0.45514(18) 0.0396(7) Uani 1 1 d . . .
H80 H 1.0040 0.7105 0.4733 0.048 Uiso 1 1 calc R . .
C81 C 0.8900(2) 0.58786(19) 0.45926(16) 0.0318(6) Uani 1 1 d . . .
H81 H 0.8462 0.6127 0.4815 0.038 Uiso 1 1 calc R . .
N82 N 0.85819(18) 0.49778(15) 0.43324(13) 0.0268(5) Uani 1 1 d . . .
C83 C 0.9234(2) 0.46354(19) 0.40143(15) 0.0266(6) Uani 1 1 d . . .
C84 C 0.8879(2) 0.3670(2) 0.37019(15) 0.0271(6) Uani 1 1 d . . .
N85 N 0.2576(4) 0.5902(4) 0.2571(3) 0.1038(16) Uani 1 1 d . . .
C86 C 0.2671(3) 0.6597(4) 0.2474(3) 0.0678(12) Uani 1 1 d . . .
C87 C 0.2785(4) 0.7478(3) 0.2343(3) 0.0774(13) Uani 1 1 d . . .
H87A H 0.2086 0.7536 0.2203 0.116 Uiso 1 1 calc R . .
H87B H 0.3098 0.7540 0.1927 0.116 Uiso 1 1 calc R . .
H87C H 0.3247 0.7948 0.2811 0.116 Uiso 1 1 calc R . .
N88 N 0.9418(3) 1.0518(3) 0.2026(3) 0.0845(12) Uani 1 1 d . . .
C89 C 0.9279(3) 0.9786(3) 0.2052(2) 0.0619(11) Uani 1 1 d . . .
C90 C 0.9110(4) 0.8859(3) 0.2095(3) 0.0780(13) Uani 1 1 d . . .
H90A H 0.8412 0.8596 0.2159 0.117 Uiso 1 1 calc R . .
H90B H 0.9662 0.8859 0.2532 0.117 Uiso 1 1 calc R . .
H90C H 0.9145 0.8503 0.1622 0.117 Uiso 1 1 calc R . .
N91 N -0.0898(3) 0.8172(3) 0.5389(3) 0.0965(15) Uani 1 1 d . . .
C92 C -0.0249(4) 0.8865(3) 0.5594(3) 0.0638(11) Uani 1 1 d . . .
C93 C 0.0600(4) 0.9745(3) 0.5860(3) 0.0679(11) Uani 1 1 d . . .
H93A H 0.1008 0.9802 0.5495 0.102 Uiso 1 1 calc R . .
H93B H 0.1070 0.9805 0.6363 0.102 Uiso 1 1 calc R . .
H93C H 0.0292 1.0218 0.5900 0.102 Uiso 1 1 calc R . .
P1 P 0.01217(7) 0.75174(6) 0.03397(5) 0.0407(2) Uani 1 1 d . . .
F1 F -0.0412(2) 0.65602(16) -0.02889(17) 0.0927(10) Uani 1 1 d . . .
F2 F 0.0637(2) 0.84813(17) 0.09361(17) 0.0924(10) Uani 1 1 d . . .
F3 F 0.0043(2) 0.7035(2) 0.09942(17) 0.0942(9) Uani 1 1 d . . .
F4 F 0.0184(2) 0.79937(18) -0.03439(15) 0.0767(7) Uani 1 1 d . . .
F5 F -0.10346(19) 0.75480(19) 0.02737(19) 0.0879(9) Uani 1 1 d . . .
F6 F 0.12688(18) 0.74808(19) 0.03630(18) 0.0825(8) Uani 1 1 d . . .
P2 P 0.17288(8) 0.87754(7) 0.40166(7) 0.0549(3) Uani 1 1 d . . .
F7 F 0.1746(3) 0.97601(19) 0.4324(2) 0.1050(10) Uani 1 1 d . . .
F8 F 0.1716(2) 0.77749(17) 0.37018(17) 0.0876(8) Uani 1 1 d . . .
F9 F 0.1461(2) 0.8861(2) 0.31553(17) 0.0907(9) Uani 1 1 d . . .
F10 F 0.1975(3) 0.8635(2) 0.48562(17) 0.1001(10) Uani 1 1 d . . .
F11 F 0.0484(2) 0.8378(2) 0.3919(2) 0.0948(10) Uani 1 1 d . . .
F12 F 0.2961(2) 0.9159(2) 0.40884(19) 0.0911(9) Uani 1 1 d . . .
P3 P 0.61535(16) 0.83979(14) 0.28241(12) 0.0486(10) Uiso 0.50 1 d PG A 1
F13 F 0.5448(3) 0.74566(17) 0.2909(2) 0.059(3) Uiso 0.50 1 d PG A 1
F14 F 0.6859(3) 0.93391(18) 0.2740(2) 0.092(3) Uiso 0.50 1 d PG A 1
F15 F 0.7055(2) 0.8520(3) 0.35940(17) 0.0650(12) Uiso 0.50 1 d PG A 1
F16 F 0.5252(3) 0.8275(3) 0.20541(19) 0.0853(16) Uiso 0.50 1 d PG A 1
F17 F 0.5593(3) 0.8912(2) 0.3320(3) 0.0712(13) Uiso 0.50 1 d PG A 1
F18 F 0.6714(3) 0.7883(2) 0.2328(2) 0.0660(13) Uiso 0.50 1 d PG A 1
P3' P 0.6233(3) 0.8528(2) 0.27882(18) 0.0477(19) Uiso 0.30 1 d PG B 2
F13' F 0.5450(4) 0.7582(3) 0.2807(3) 0.099(8) Uiso 0.30 1 d PG B 2
F14' F 0.7016(4) 0.9475(3) 0.2769(3) 0.046(2) Uiso 0.30 1 d PG B 2
F15' F 0.7237(3) 0.8298(4) 0.3200(4) 0.0637(19) Uiso 0.30 1 d PG B 2
F16' F 0.5229(3) 0.8759(4) 0.2377(3) 0.0557(18) Uiso 0.30 1 d PG B 2
F17' F 0.6182(5) 0.8994(3) 0.3611(2) 0.0456(15) Uiso 0.30 1 d PG B 2
F18' F 0.6283(6) 0.8063(4) 0.1966(3) 0.084(3) Uiso 0.30 1 d PG B 2
P3" P 0.6116(3) 0.8439(3) 0.2714(3) 0.043(3) Uiso 0.20 1 d PG C 3
F13" F 0.5439(6) 0.7526(4) 0.2858(5) 0.056(11) Uiso 0.20 1 d PG C 3
F14" F 0.6793(5) 0.9353(4) 0.2570(5) 0.047(3) Uiso 0.20 1 d PG C 3
F15" F 0.6657(7) 0.8865(6) 0.3622(3) 0.066(3) Uiso 0.20 1 d PG C 3
F16" F 0.5575(7) 0.8014(5) 0.1806(3) 0.051(2) Uiso 0.20 1 d PG C 3
F17" F 0.5181(5) 0.8827(5) 0.2754(6) 0.058(3) Uiso 0.20 1 d PG C 3
F18" F 0.7050(5) 0.8052(5) 0.2674(6) 0.045(2) Uiso 0.20 1 d PG C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N82 Cu1 N1 146.61(9) . . ?
N82 Cu1 N71 81.32(9) . . ?
N1 Cu1 N71 108.73(9) . . ?
N82 Cu1 N12 113.08(9) . . ?
N1 Cu1 N12 81.22(9) . . ?
N71 Cu1 N12 138.02(9) . . ?
N68 Cu2 N15 141.88(9) . . ?
N68 Cu2 N26 114.80(9) . . ?
N15 Cu2 N26 79.44(9) . . ?
N68 Cu2 N57 79.60(9) . . ?
N15 Cu2 N57 111.69(9) . . ?
N26 Cu2 N57 141.89(9) . . ?
N40 Cu3 N43 143.80(10) . . ?
N40 Cu3 N54 111.92(9) . . ?
N43 Cu3 N54 81.41(9) . . ?
N40 Cu3 N29 81.16(9) . . ?
N43 Cu3 N29 110.68(9) . . ?
N54 Cu3 N29 140.16(9) . . ?
C2 N1 C14 117.5(3) . . ?
C2 N1 Cu1 129.8(2) . . ?
C14 N1 Cu1 112.10(19) . . ?
N1 C2 C3 123.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C14 117.4(3) . . ?
C4 C5 C6 124.0(3) . . ?
C14 C5 C6 118.6(3) . . ?
C7 C6 C5 121.5(3) . . ?
C6 C7 C8 122.0(3) . . ?
C9 C8 C13 117.1(3) . . ?
C9 C8 C7 125.2(3) . . ?
C13 C8 C7 117.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C9 C10 C11 119.1(3) . . ?
N12 C11 C10 122.2(3) . . ?
N12 C11 C16 115.3(2) . . ?
C10 C11 C16 122.6(3) . . ?
C11 N12 C13 118.4(2) . . ?
C11 N12 Cu1 129.41(19) . . ?
C13 N12 Cu1 111.64(18) . . ?
N12 C13 C8 122.5(3) . . ?
N12 C13 C14 117.2(2) . . ?
C8 C13 C14 120.2(3) . . ?
N1 C14 C5 123.1(3) . . ?
N1 C14 C13 117.3(2) . . ?
C5 C14 C13 119.5(3) . . ?
C16 N15 C28 118.0(2) . . ?
C16 N15 Cu2 128.80(19) . . ?
C28 N15 Cu2 112.88(18) . . ?
N15 C16 C17 122.2(3) . . ?
N15 C16 C11 115.5(2) . . ?
C17 C16 C11 122.2(3) . . ?
C18 C17 C16 119.4(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C28 117.1(3) . . ?
C18 C19 C20 124.1(3) . . ?
C28 C19 C20 118.9(3) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 121.2(3) . . ?
C23 C22 C27 117.1(3) . . ?
C23 C22 C21 123.8(3) . . ?
C27 C22 C21 119.1(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 119.2(3) . . ?
N26 C25 C24 122.3(3) . . ?
N26 C25 C30 116.1(2) . . ?
C24 C25 C30 121.5(3) . . ?
C25 N26 C27 118.0(2) . . ?
C25 N26 Cu2 129.19(19) . . ?
C27 N26 Cu2 112.40(18) . . ?
N26 C27 C22 123.0(3) . . ?
N26 C27 C28 117.6(2) . . ?
C22 C27 C28 119.4(3) . . ?
N15 C28 C19 123.1(3) . . ?
N15 C28 C27 117.2(2) . . ?
C19 C28 C27 119.7(3) . . ?
C30 N29 C42 118.7(2) . . ?
C30 N29 Cu3 129.17(19) . . ?
C42 N29 Cu3 111.06(18) . . ?
N29 C30 C31 121.5(3) . . ?
N29 C30 C25 115.4(2) . . ?
C31 C30 C25 123.0(3) . . ?
C32 C31 C30 119.4(3) . . ?
C31 C32 C33 120.0(3) . . ?
C32 C33 C42 117.0(3) . . ?
C32 C33 C34 124.5(3) . . ?
C42 C33 C34 118.5(3) . . ?
C35 C34 C33 121.0(3) . . ?
C34 C35 C36 121.9(3) . . ?
C37 C36 C41 117.5(3) . . ?
C37 C36 C35 124.2(3) . . ?
C41 C36 C35 118.3(3) . . ?
C38 C37 C36 119.3(3) . . ?
C37 C38 C39 119.4(3) . . ?
N40 C39 C38 123.5(3) . . ?
C39 N40 C41 117.3(3) . . ?
C39 N40 Cu3 129.5(2) . . ?
C41 N40 Cu3 112.82(19) . . ?
N40 C41 C36 123.0(3) . . ?
N40 C41 C42 117.2(2) . . ?
C36 C41 C42 119.8(3) . . ?
N29 C42 C33 122.7(3) . . ?
N29 C42 C41 117.2(2) . . ?
C33 C42 C41 120.1(3) . . ?
C44 N43 C56 117.2(2) . . ?
C44 N43 Cu3 129.6(2) . . ?
C56 N43 Cu3 112.39(18) . . ?
N43 C44 C45 123.4(3) . . ?
C46 C45 C44 119.1(3) . . ?
C45 C46 C47 119.5(3) . . ?
C46 C47 C56 117.7(3) . . ?
C46 C47 C48 123.7(3) . . ?
C56 C47 C48 118.6(3) . . ?
C49 C48 C47 121.7(3) . . ?
C48 C49 C50 121.0(3) . . ?
C51 C50 C55 117.1(3) . . ?
C51 C50 C49 124.3(3) . . ?
C55 C50 C49 118.6(3) . . ?
C52 C51 C50 119.8(3) . . ?
C51 C52 C53 119.3(3) . . ?
N54 C53 C52 122.1(3) . . ?
N54 C53 C58 115.8(2) . . ?
C52 C53 C58 122.0(3) . . ?
C53 N54 C55 118.2(2) . . ?
C53 N54 Cu3 129.86(19) . . ?
C55 N54 Cu3 111.40(18) . . ?
N54 C55 C50 123.0(3) . . ?
N54 C55 C56 116.8(2) . . ?
C50 C55 C56 120.2(3) . . ?
N43 C56 C47 123.0(3) . . ?
N43 C56 C55 117.4(2) . . ?
C47 C56 C55 119.6(3) . . ?
C58 N57 C70 118.1(2) . . ?
C58 N57 Cu2 129.38(19) . . ?
C70 N57 Cu2 112.21(18) . . ?
N57 C58 C59 122.4(3) . . ?
N57 C58 C53 115.3(2) . . ?
C59 C58 C53 122.2(3) . . ?
C60 C59 C58 119.2(3) . . ?
C59 C60 C61 120.1(3) . . ?
C60 C61 C70 117.4(3) . . ?
C60 C61 C62 124.1(3) . . ?
C70 C61 C62 118.5(3) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 C64 121.2(3) . . ?
C65 C64 C69 117.3(3) . . ?
C65 C64 C63 123.7(3) . . ?
C69 C64 C63 119.0(3) . . ?
C66 C65 C64 120.2(3) . . ?
C65 C66 C67 119.0(3) . . ?
N68 C67 C66 122.6(3) . . ?
N68 C67 C72 115.6(2) . . ?
C66 C67 C72 121.8(3) . . ?
C67 N68 C69 118.0(2) . . ?
C67 N68 Cu2 128.98(19) . . ?
C69 N68 Cu2 112.75(18) . . ?
N68 C69 C64 122.7(3) . . ?
N68 C69 C70 117.8(2) . . ?
C64 C69 C70 119.5(3) . . ?
N57 C70 C61 122.7(3) . . ?
N57 C70 C69 117.4(2) . . ?
C61 C70 C69 119.9(3) . . ?
C72 N71 C84 118.4(2) . . ?
C72 N71 Cu1 129.36(19) . . ?
C84 N71 Cu1 111.56(18) . . ?
N71 C72 C73 122.0(3) . . ?
N71 C72 C67 116.0(2) . . ?
C73 C72 C67 121.9(3) . . ?
C74 C73 C72 119.1(3) . . ?
C73 C74 C75 119.9(3) . . ?
C74 C75 C84 117.1(3) . . ?
C74 C75 C76 124.4(3) . . ?
C84 C75 C76 118.5(3) . . ?
C77 C76 C75 121.3(3) . . ?
C76 C77 C78 121.4(3) . . ?
C79 C78 C83 117.2(3) . . ?
C79 C78 C77 124.0(3) . . ?
C83 C78 C77 118.9(3) . . ?
C80 C79 C78 120.0(3) . . ?
C79 C80 C81 119.1(3) . . ?
N82 C81 C80 123.4(3) . . ?
C81 N82 C83 117.1(2) . . ?
C81 N82 Cu1 130.2(2) . . ?
C83 N82 Cu1 112.03(18) . . ?
N82 C83 C78 123.1(3) . . ?
N82 C83 C84 117.7(2) . . ?
C78 C83 C84 119.2(3) . . ?
N71 C84 C75 122.8(3) . . ?
N71 C84 C83 116.8(2) . . ?
C75 C84 C83 120.4(3) . . ?
N85 C86 C87 179.4(7) . . ?
N88 C89 C90 179.3(6) . . ?
N91 C92 C93 178.8(5) . . ?
F3 P1 F2 92.02(17) . . ?
F3 P1 F5 89.13(16) . . ?
F2 P1 F5 90.42(17) . . ?
F3 P1 F6 93.13(16) . . ?
F2 P1 F6 91.02(16) . . ?
F5 P1 F6 177.28(18) . . ?
F3 P1 F1 90.05(17) . . ?
F2 P1 F1 177.81(19) . . ?
F5 P1 F1 88.89(17) . . ?
F6 P1 F1 89.59(16) . . ?
F3 P1 F4 178.81(17) . . ?
F2 P1 F4 89.09(16) . . ?
F5 P1 F4 90.44(15) . . ?
F6 P1 F4 87.27(14) . . ?
F1 P1 F4 88.83(16) . . ?
F7 P2 F12 90.74(17) . . ?
F7 P2 F10 92.40(19) . . ?
F12 P2 F10 92.24(18) . . ?
F7 P2 F11 90.11(18) . . ?
F12 P2 F11 178.4(2) . . ?
F10 P2 F11 89.13(17) . . ?
F7 P2 F9 90.43(19) . . ?
F12 P2 F9 88.61(16) . . ?
F10 P2 F9 177.04(18) . . ?
F11 P2 F9 89.97(16) . . ?
F7 P2 F8 179.71(18) . . ?
F12 P2 F8 89.02(16) . . ?
F10 P2 F8 87.78(17) . . ?
F11 P2 F8 90.13(17) . . ?
F9 P2 F8 89.40(17) . . ?
F17 P3 F16 90.0 . . ?
F17 P3 F18 180.0 . . ?
F16 P3 F18 90.0 . . ?
F17 P3 F13 90.0 . . ?
F16 P3 F13 90.0 . . ?
F18 P3 F13 90.0 . . ?
F17 P3 F14 90.0 . . ?
F16 P3 F14 90.0 . . ?
F18 P3 F14 90.0 . . ?
F13 P3 F14 180.0 . . ?
F17 P3 F15 90.0 . . ?
F16 P3 F15 180.0 . . ?
F18 P3 F15 90.0 . . ?
F13 P3 F15 90.0 . . ?
F14 P3 F15 90.0 . . ?
F14' P3' F16' 90.0 . . ?
F14' P3' F18' 90.0 . . ?
F16' P3' F18' 90.0 . . ?
F14' P3' F15' 90.0 . . ?
F16' P3' F15' 180.0 . . ?
F18' P3' F15' 90.0 . . ?
F14' P3' F13' 180.0 . . ?
F16' P3' F13' 90.0 . . ?
F18' P3' F13' 90.0 . . ?
F15' P3' F13' 90.0 . . ?
F14' P3' F17' 90.0 . . ?
F16' P3' F17' 90.0 . . ?
F18' P3' F17' 180.0(4) . . ?
F15' P3' F17' 90.0 . . ?
F13' P3' F17' 90.0 . . ?
F17" P3" F15" 90.0 . . ?
F17" P3" F13" 90.0 . . ?
F15" P3" F13" 90.0 . . ?
F17" P3" F14" 90.0 . . ?
F15" P3" F14" 90.0 . . ?
F13" P3" F14" 180.0 . . ?
F17" P3" F16" 90.0 . . ?
F15" P3" F16" 180.0 . . ?
F13" P3" F16" 90.0 . . ?
F14" P3" F16" 90.0 . . ?
F17" P3" F18" 180.0 . . ?
F15" P3" F18" 90.0 . . ?
F13" P3" F18" 90.0 . . ?
F14" P3" F18" 90.0 . . ?
F16" P3" F18" 90.0 . . ?
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 N82 2.047(2) . ?
Cu1 N1 2.051(2) . ?
Cu1 N71 2.078(2) . ?
Cu1 N12 2.079(2) . ?
Cu2 N68 2.098(2) . ?
Cu2 N15 2.107(2) . ?
Cu2 N26 2.108(2) . ?
Cu2 N57 2.118(2) . ?
Cu3 N40 2.024(2) . ?
Cu3 N43 2.030(2) . ?
Cu3 N54 2.080(2) . ?
Cu3 N29 2.088(2) . ?
N1 C2 1.328(4) . ?
N1 C14 1.364(4) . ?
C2 C3 1.406(4) . ?
C3 C4 1.366(5) . ?
C4 C5 1.401(5) . ?
C5 C14 1.408(4) . ?
C5 C6 1.435(5) . ?
C6 C7 1.339(6) . ?
C7 C8 1.433(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.416(4) . ?
C9 C10 1.362(5) . ?
C10 C11 1.407(4) . ?
C11 N12 1.337(4) . ?
C11 C16 1.479(4) . ?
N12 C13 1.354(4) . ?
C13 C14 1.437(4) . ?
N15 C16 1.339(4) . ?
N15 C28 1.351(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.365(5) . ?
C18 C19 1.398(5) . ?
C19 C28 1.415(4) . ?
C19 C20 1.433(5) . ?
C20 C21 1.346(5) . ?
C21 C22 1.437(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.413(4) . ?
C23 C24 1.363(5) . ?
C24 C25 1.410(4) . ?
C25 N26 1.335(4) . ?
C25 C30 1.480(4) . ?
N26 C27 1.357(4) . ?
C27 C28 1.442(4) . ?
N29 C30 1.334(4) . ?
N29 C42 1.352(4) . ?
C30 C31 1.416(4) . ?
C31 C32 1.361(5) . ?
C32 C33 1.400(5) . ?
C33 C42 1.414(4) . ?
C33 C34 1.429(5) . ?
C34 C35 1.348(5) . ?
C35 C36 1.434(5) . ?
C36 C37 1.399(5) . ?
C36 C41 1.408(4) . ?
C37 C38 1.367(5) . ?
C38 C39 1.395(4) . ?
C39 N40 1.326(4) . ?
N40 C41 1.363(4) . ?
C41 C42 1.428(4) . ?
N43 C44 1.332(4) . ?
N43 C56 1.363(4) . ?
C44 C45 1.402(4) . ?
C45 C46 1.366(5) . ?
C46 C47 1.397(5) . ?
C47 C56 1.407(4) . ?
C47 C48 1.436(5) . ?
C48 C49 1.346(5) . ?
C49 C50 1.437(4) . ?
C50 C51 1.401(4) . ?
C50 C55 1.409(4) . ?
C51 C52 1.368(4) . ?
C52 C53 1.410(4) . ?
C53 N54 1.336(4) . ?
C53 C58 1.479(4) . ?
N54 C55 1.357(3) . ?
C55 C56 1.435(4) . ?
N57 C58 1.337(4) . ?
N57 C70 1.359(4) . ?
C58 C59 1.408(4) . ?
C59 C60 1.364(5) . ?
C60 C61 1.399(5) . ?
C61 C70 1.410(4) . ?
C61 C62 1.434(5) . ?
C62 C63 1.340(6) . ?
C63 C64 1.433(5) . ?
C64 C65 1.403(5) . ?
C64 C69 1.411(4) . ?
C65 C66 1.360(5) . ?
C66 C67 1.409(4) . ?
C67 N68 1.339(4) . ?
C67 C72 1.477(4) . ?
N68 C69 1.357(4) . ?
C69 C70 1.438(4) . ?
N71 C72 1.334(4) . ?
N71 C84 1.359(3) . ?
C72 C73 1.409(4) . ?
C73 C74 1.369(5) . ?
C74 C75 1.403(5) . ?
C75 C84 1.407(4) . ?
C75 C76 1.433(4) . ?
C76 C77 1.348(5) . ?
C77 C78 1.434(5) . ?
C78 C79 1.398(5) . ?
C78 C83 1.412(4) . ?
C79 C80 1.361(5) . ?
C80 C81 1.400(4) . ?
C81 N82 1.334(4) . ?
N82 C83 1.363(4) . ?
C83 C84 1.435(4) . ?
N85 C86 1.135(6) . ?
C86 C87 1.443(7) . ?
N88 C89 1.142(6) . ?
C89 C90 1.454(7) . ?
N91 C92 1.129(6) . ?
C92 C93 1.447(6) . ?
P1 F3 1.558(2) . ?
P1 F2 1.570(3) . ?
P1 F5 1.577(2) . ?
P1 F6 1.582(2) . ?
P1 F1 1.588(3) . ?
P1 F4 1.596(2) . ?
P2 F7 1.566(3) . ?
P2 F12 1.581(3) . ?
P2 F10 1.581(3) . ?
P2 F11 1.588(3) . ?
P2 F9 1.588(3) . ?
P2 F8 1.594(3) . ?
P3 F17 1.5899 . ?
P3 F16 1.5899 . ?
P3 F18 1.5900 . ?
P3 F13 1.5900 . ?
P3 F14 1.5900 . ?
P3 F15 1.5901 . ?
P3' F14' 1.5899 . ?
P3' F16' 1.5900 . ?
P3' F18' 1.5900 . ?
P3' F15' 1.5900 . ?
P3' F13' 1.5900 . ?
P3' F17' 1.5901 . ?
P3" F17" 1.5899 . ?
P3" F15" 1.5899 . ?
P3" F13" 1.5900 . ?
P3" F14" 1.5900 . ?
P3" F16" 1.5901 . ?
P3" F18" 1.5901 . ?
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
N82 Cu1 N1 C2 -67.7(3) . . . . ?
N71 Cu1 N1 C2 35.3(3) . . . . ?
N12 Cu1 N1 C2 173.2(3) . . . . ?
N82 Cu1 N1 C14 121.7(2) . . . . ?
N71 Cu1 N1 C14 -135.26(19) . . . . ?
N12 Cu1 N1 C14 2.63(19) . . . . ?
C14 N1 C2 C3 -0.5(5) . . . . ?
Cu1 N1 C2 C3 -170.7(3) . . . . ?
N1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C14 1.2(5) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C14 C5 C6 C7 -1.4(5) . . . . ?
C5 C6 C7 C8 3.1(6) . . . . ?
C6 C7 C8 C9 -179.7(4) . . . . ?
C6 C7 C8 C13 0.5(5) . . . . ?
C13 C8 C9 C10 2.9(5) . . . . ?
C7 C8 C9 C10 -176.9(3) . . . . ?
C8 C9 C10 C11 3.2(5) . . . . ?
C9 C10 C11 N12 -6.7(5) . . . . ?
C9 C10 C11 C16 171.5(3) . . . . ?
C10 C11 N12 C13 3.5(4) . . . . ?
C16 C11 N12 C13 -174.8(2) . . . . ?
C10 C11 N12 Cu1 -166.9(2) . . . . ?
C16 C11 N12 Cu1 14.8(4) . . . . ?
N82 Cu1 N12 C11 24.0(3) . . . . ?
N1 Cu1 N12 C11 172.5(3) . . . . ?
N71 Cu1 N12 C11 -79.2(3) . . . . ?
N82 Cu1 N12 C13 -146.93(18) . . . . ?
N1 Cu1 N12 C13 1.56(19) . . . . ?
N71 Cu1 N12 C13 109.9(2) . . . . ?
C11 N12 C13 C8 3.1(4) . . . . ?
Cu1 N12 C13 C8 175.1(2) . . . . ?
C11 N12 C13 C14 -177.5(3) . . . . ?
Cu1 N12 C13 C14 -5.5(3) . . . . ?
C9 C8 C13 N12 -6.3(4) . . . . ?
C7 C8 C13 N12 173.5(3) . . . . ?
C9 C8 C13 C14 174.3(3) . . . . ?
C7 C8 C13 C14 -5.9(4) . . . . ?
C2 N1 C14 C5 1.8(4) . . . . ?
Cu1 N1 C14 C5 173.6(2) . . . . ?
C2 N1 C14 C13 -178.2(3) . . . . ?
Cu1 N1 C14 C13 -6.4(3) . . . . ?
C4 C5 C14 N1 -2.1(5) . . . . ?
C6 C5 C14 N1 176.0(3) . . . . ?
C4 C5 C14 C13 177.9(3) . . . . ?
C6 C5 C14 C13 -3.9(5) . . . . ?
N12 C13 C14 N1 8.2(4) . . . . ?
C8 C13 C14 N1 -172.4(3) . . . . ?
N12 C13 C14 C5 -171.8(3) . . . . ?
C8 C13 C14 C5 7.6(4) . . . . ?
N68 Cu2 N15 C16 -67.2(3) . . . . ?
N26 Cu2 N15 C16 175.8(2) . . . . ?
N57 Cu2 N15 C16 33.9(2) . . . . ?
N68 Cu2 N15 C28 119.72(19) . . . . ?
N26 Cu2 N15 C28 2.73(17) . . . . ?
N57 Cu2 N15 C28 -139.20(17) . . . . ?
C28 N15 C16 C17 3.5(4) . . . . ?
Cu2 N15 C16 C17 -169.2(2) . . . . ?
C28 N15 C16 C11 -173.7(2) . . . . ?
Cu2 N15 C16 C11 13.6(3) . . . . ?
N12 C11 C16 N15 41.1(3) . . . . ?
C10 C11 C16 N15 -137.3(3) . . . . ?
N12 C11 C16 C17 -136.1(3) . . . . ?
C10 C11 C16 C17 45.5(4) . . . . ?
N15 C16 C17 C18 -5.0(4) . . . . ?
C11 C16 C17 C18 172.0(3) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C17 C18 C19 C28 2.4(4) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
C18 C19 C20 C21 177.7(3) . . . . ?
C28 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 2.4(5) . . . . ?
C20 C21 C22 C23 -179.9(3) . . . . ?
C20 C21 C22 C27 0.9(5) . . . . ?
C27 C22 C23 C24 2.9(4) . . . . ?
C21 C22 C23 C24 -176.3(3) . . . . ?
C22 C23 C24 C25 2.1(5) . . . . ?
C23 C24 C25 N26 -5.8(4) . . . . ?
C23 C24 C25 C30 171.2(3) . . . . ?
C24 C25 N26 C27 4.0(4) . . . . ?
C30 C25 N26 C27 -173.2(2) . . . . ?
C24 C25 N26 Cu2 -167.7(2) . . . . ?
C30 C25 N26 Cu2 15.1(4) . . . . ?
N68 Cu2 N26 C25 30.9(3) . . . . ?
N15 Cu2 N26 C25 173.7(2) . . . . ?
N57 Cu2 N26 C25 -74.5(3) . . . . ?
N68 Cu2 N26 C27 -141.07(17) . . . . ?
N15 Cu2 N26 C27 1.63(17) . . . . ?
N57 Cu2 N26 C27 113.44(19) . . . . ?
C25 N26 C27 C22 1.4(4) . . . . ?
Cu2 N26 C27 C22 174.4(2) . . . . ?
C25 N26 C27 C28 -178.7(2) . . . . ?
Cu2 N26 C27 C28 -5.7(3) . . . . ?
C23 C22 C27 N26 -4.9(4) . . . . ?
C21 C22 C27 N26 174.4(3) . . . . ?
C23 C22 C27 C28 175.3(3) . . . . ?
C21 C22 C27 C28 -5.5(4) . . . . ?
C16 N15 C28 C19 1.0(4) . . . . ?
Cu2 N15 C28 C19 174.9(2) . . . . ?
C16 N15 C28 C27 179.5(2) . . . . ?
Cu2 N15 C28 C27 -6.6(3) . . . . ?
C18 C19 C28 N15 -4.0(4) . . . . ?
C20 C19 C28 N15 174.8(3) . . . . ?
C18 C19 C28 C27 177.6(3) . . . . ?
C20 C19 C28 C27 -3.6(4) . . . . ?
N26 C27 C28 N15 8.5(4) . . . . ?
C22 C27 C28 N15 -171.7(2) . . . . ?
N26 C27 C28 C19 -173.0(2) . . . . ?
C22 C27 C28 C19 6.9(4) . . . . ?
N40 Cu3 N29 C30 171.7(2) . . . . ?
N43 Cu3 N29 C30 27.2(3) . . . . ?
N54 Cu3 N29 C30 -74.5(3) . . . . ?
N40 Cu3 N29 C42 3.69(19) . . . . ?
N43 Cu3 N29 C42 -140.82(18) . . . . ?
N54 Cu3 N29 C42 117.5(2) . . . . ?
C42 N29 C30 C31 3.4(4) . . . . ?
Cu3 N29 C30 C31 -163.8(2) . . . . ?
C42 N29 C30 C25 -175.2(2) . . . . ?
Cu3 N29 C30 C25 17.5(4) . . . . ?
N26 C25 C30 N29 37.6(3) . . . . ?
C24 C25 C30 N29 -139.6(3) . . . . ?
N26 C25 C30 C31 -141.0(3) . . . . ?
C24 C25 C30 C31 41.8(4) . . . . ?
N29 C30 C31 C32 -7.0(4) . . . . ?
C25 C30 C31 C32 171.5(3) . . . . ?
C30 C31 C32 C33 3.2(5) . . . . ?
C31 C32 C33 C42 3.6(5) . . . . ?
C31 C32 C33 C34 -176.8(3) . . . . ?
C32 C33 C34 C35 -178.7(4) . . . . ?
C42 C33 C34 C35 0.9(5) . . . . ?
C33 C34 C35 C36 2.8(6) . . . . ?
C34 C35 C36 C37 176.8(4) . . . . ?
C34 C35 C36 C41 -1.3(5) . . . . ?
C41 C36 C37 C38 1.4(5) . . . . ?
C35 C36 C37 C38 -176.8(4) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C38 C39 N40 -1.4(6) . . . . ?
C38 C39 N40 C41 0.3(5) . . . . ?
C38 C39 N40 Cu3 -171.8(3) . . . . ?
N43 Cu3 N40 C39 -73.6(3) . . . . ?
N54 Cu3 N40 C39 32.5(3) . . . . ?
N29 Cu3 N40 C39 173.3(3) . . . . ?
N43 Cu3 N40 C41 114.0(2) . . . . ?
N54 Cu3 N40 C41 -139.94(19) . . . . ?
N29 Cu3 N40 C41 0.9(2) . . . . ?
C39 N40 C41 C36 1.7(4) . . . . ?
Cu3 N40 C41 C36 175.1(2) . . . . ?
C39 N40 C41 C42 -178.7(3) . . . . ?
Cu3 N40 C41 C42 -5.3(3) . . . . ?
C37 C36 C41 N40 -2.6(5) . . . . ?
C35 C36 C41 N40 175.7(3) . . . . ?
C37 C36 C41 C42 177.8(3) . . . . ?
C35 C36 C41 C42 -3.9(5) . . . . ?
C30 N29 C42 C33 3.9(4) . . . . ?
Cu3 N29 C42 C33 173.3(2) . . . . ?
C30 N29 C42 C41 -177.1(2) . . . . ?
Cu3 N29 C42 C41 -7.6(3) . . . . ?
C32 C33 C42 N29 -7.4(4) . . . . ?
C34 C33 C42 N29 172.9(3) . . . . ?
C32 C33 C42 C41 173.6(3) . . . . ?
C34 C33 C42 C41 -6.1(4) . . . . ?
N40 C41 C42 N29 8.9(4) . . . . ?
C36 C41 C42 N29 -171.5(3) . . . . ?
N40 C41 C42 C33 -172.0(3) . . . . ?
C36 C41 C42 C33 7.6(4) . . . . ?
N40 Cu3 N43 C44 -72.1(3) . . . . ?
N54 Cu3 N43 C44 172.2(3) . . . . ?
N29 Cu3 N43 C44 31.6(3) . . . . ?
N40 Cu3 N43 C56 118.6(2) . . . . ?
N54 Cu3 N43 C56 2.96(18) . . . . ?
N29 Cu3 N43 C56 -137.66(18) . . . . ?
C56 N43 C44 C45 0.4(4) . . . . ?
Cu3 N43 C44 C45 -168.5(2) . . . . ?
N43 C44 C45 C46 -1.8(5) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C56 2.1(4) . . . . ?
C45 C46 C47 C48 -177.4(3) . . . . ?
C46 C47 C48 C49 177.8(3) . . . . ?
C56 C47 C48 C49 -1.7(4) . . . . ?
C47 C48 C49 C50 3.8(5) . . . . ?
C48 C49 C50 C51 179.6(3) . . . . ?
C48 C49 C50 C55 -0.3(4) . . . . ?
C55 C50 C51 C52 3.3(4) . . . . ?
C49 C50 C51 C52 -176.5(3) . . . . ?
C50 C51 C52 C53 2.9(4) . . . . ?
C51 C52 C53 N54 -6.5(4) . . . . ?
C51 C52 C53 C58 169.9(3) . . . . ?
C52 C53 N54 C55 3.2(4) . . . . ?
C58 C53 N54 C55 -173.4(2) . . . . ?
C52 C53 N54 Cu3 -167.2(2) . . . . ?
C58 C53 N54 Cu3 16.2(4) . . . . ?
N40 Cu3 N54 C53 27.7(3) . . . . ?
N43 Cu3 N54 C53 172.7(2) . . . . ?
N29 Cu3 N54 C53 -75.2(3) . . . . ?
N40 Cu3 N54 C55 -143.20(17) . . . . ?
N43 Cu3 N54 C55 1.77(17) . . . . ?
N29 Cu3 N54 C55 113.88(19) . . . . ?
C53 N54 C55 C50 3.6(4) . . . . ?
Cu3 N54 C55 C50 175.6(2) . . . . ?
C53 N54 C55 C56 -178.2(2) . . . . ?
Cu3 N54 C55 C56 -6.1(3) . . . . ?
C51 C50 C55 N54 -6.8(4) . . . . ?
C49 C50 C55 N54 173.0(3) . . . . ?
C51 C50 C55 C56 175.0(2) . . . . ?
C49 C50 C55 C56 -5.1(4) . . . . ?
C44 N43 C56 C47 2.4(4) . . . . ?
Cu3 N43 C56 C47 173.1(2) . . . . ?
C44 N43 C56 C55 -178.0(2) . . . . ?
Cu3 N43 C56 C55 -7.3(3) . . . . ?
C46 C47 C56 N43 -3.6(4) . . . . ?
C48 C47 C56 N43 175.9(3) . . . . ?
C46 C47 C56 C55 176.7(3) . . . . ?
C48 C47 C56 C55 -3.7(4) . . . . ?
N54 C55 C56 N43 9.2(4) . . . . ?
C50 C55 C56 N43 -172.5(2) . . . . ?
N54 C55 C56 C47 -171.1(2) . . . . ?
C50 C55 C56 C47 7.1(4) . . . . ?
N68 Cu2 N57 C58 175.5(3) . . . . ?
N15 Cu2 N57 C58 33.6(3) . . . . ?
N26 Cu2 N57 C58 -67.3(3) . . . . ?
N68 Cu2 N57 C70 1.96(19) . . . . ?
N15 Cu2 N57 C70 -140.02(19) . . . . ?
N26 Cu2 N57 C70 119.2(2) . . . . ?
C70 N57 C58 C59 1.2(4) . . . . ?
Cu2 N57 C58 C59 -172.0(2) . . . . ?
C70 N57 C58 C53 -176.4(2) . . . . ?
Cu2 N57 C58 C53 10.3(4) . . . . ?
N54 C53 C58 N57 41.0(4) . . . . ?
C52 C53 C58 N57 -135.7(3) . . . . ?
N54 C53 C58 C59 -136.7(3) . . . . ?
C52 C53 C58 C59 46.7(4) . . . . ?
N57 C58 C59 C60 -3.1(5) . . . . ?
C53 C58 C59 C60 174.4(3) . . . . ?
C58 C59 C60 C61 1.7(6) . . . . ?
C59 C60 C61 C70 1.4(6) . . . . ?
C59 C60 C61 C62 -178.3(4) . . . . ?
C60 C61 C62 C63 178.5(4) . . . . ?
C70 C61 C62 C63 -1.1(7) . . . . ?
C61 C62 C63 C64 2.6(7) . . . . ?
C62 C63 C64 C65 179.0(4) . . . . ?
C62 C63 C64 C69 -0.6(7) . . . . ?
C69 C64 C65 C66 1.9(5) . . . . ?
C63 C64 C65 C66 -177.7(4) . . . . ?
C64 C65 C66 C67 0.9(5) . . . . ?
C65 C66 C67 N68 -2.6(5) . . . . ?
C65 C66 C67 C72 175.7(3) . . . . ?
C66 C67 N68 C69 1.3(4) . . . . ?
C72 C67 N68 C69 -177.1(2) . . . . ?
C66 C67 N68 Cu2 -172.5(2) . . . . ?
C72 C67 N68 Cu2 9.1(4) . . . . ?
N15 Cu2 N68 C67 -72.6(3) . . . . ?
N26 Cu2 N68 C67 32.6(3) . . . . ?
N57 Cu2 N68 C67 175.4(2) . . . . ?
N15 Cu2 N68 C69 113.4(2) . . . . ?
N26 Cu2 N68 C69 -141.46(19) . . . . ?
N57 Cu2 N68 C69 1.34(19) . . . . ?
C67 N68 C69 C64 1.8(4) . . . . ?
Cu2 N68 C69 C64 176.6(3) . . . . ?
C67 N68 C69 C70 -179.2(3) . . . . ?
Cu2 N68 C69 C70 -4.4(3) . . . . ?
C65 C64 C69 N68 -3.4(5) . . . . ?
C63 C64 C69 N68 176.3(3) . . . . ?
C65 C64 C69 C70 177.6(3) . . . . ?
C63 C64 C69 C70 -2.7(5) . . . . ?
C58 N57 C70 C61 2.1(4) . . . . ?
Cu2 N57 C70 C61 176.4(3) . . . . ?
C58 N57 C70 C69 -179.3(3) . . . . ?
Cu2 N57 C70 C69 -4.9(3) . . . . ?
C60 C61 C70 N57 -3.4(5) . . . . ?
C62 C61 C70 N57 176.3(3) . . . . ?
C60 C61 C70 C69 178.0(3) . . . . ?
C62 C61 C70 C69 -2.3(5) . . . . ?
N68 C69 C70 N57 6.5(4) . . . . ?
C64 C69 C70 N57 -174.5(3) . . . . ?
N68 C69 C70 C61 -174.9(3) . . . . ?
C64 C69 C70 C61 4.2(5) . . . . ?
N82 Cu1 N71 C72 173.5(2) . . . . ?
N1 Cu1 N71 C72 26.4(2) . . . . ?
N12 Cu1 N71 C72 -71.4(3) . . . . ?
N82 Cu1 N71 C84 3.35(17) . . . . ?
N1 Cu1 N71 C84 -143.80(17) . . . . ?
N12 Cu1 N71 C84 118.39(19) . . . . ?
C84 N71 C72 C73 4.9(4) . . . . ?
Cu1 N71 C72 C73 -164.7(2) . . . . ?
C84 N71 C72 C67 -170.6(2) . . . . ?
Cu1 N71 C72 C67 19.8(3) . . . . ?
N68 C67 C72 N71 40.5(4) . . . . ?
C66 C67 C72 N71 -137.9(3) . . . . ?
N68 C67 C72 C73 -135.0(3) . . . . ?
C66 C67 C72 C73 46.6(4) . . . . ?
N71 C72 C73 C74 -8.2(4) . . . . ?
C67 C72 C73 C74 167.0(3) . . . . ?
C72 C73 C74 C75 3.3(4) . . . . ?
C73 C74 C75 C84 4.3(4) . . . . ?
C73 C74 C75 C76 -174.4(3) . . . . ?
C74 C75 C76 C77 -179.5(3) . . . . ?
C84 C75 C76 C77 1.8(4) . . . . ?
C75 C76 C77 C78 2.7(5) . . . . ?
C76 C77 C78 C79 178.2(3) . . . . ?
C76 C77 C78 C83 -1.9(4) . . . . ?
C83 C78 C79 C80 1.4(4) . . . . ?
C77 C78 C79 C80 -178.8(3) . . . . ?
C78 C79 C80 C81 0.4(4) . . . . ?
C79 C80 C81 N82 -1.3(4) . . . . ?
C80 C81 N82 C83 0.2(4) . . . . ?
C80 C81 N82 Cu1 -169.9(2) . . . . ?
N1 Cu1 N82 C81 -77.3(3) . . . . ?
N71 Cu1 N82 C81 171.7(2) . . . . ?
N12 Cu1 N82 C81 32.9(3) . . . . ?
N1 Cu1 N82 C83 112.2(2) . . . . ?
N71 Cu1 N82 C83 1.16(17) . . . . ?
N12 Cu1 N82 C83 -137.63(17) . . . . ?
C81 N82 C83 C78 1.8(4) . . . . ?
Cu1 N82 C83 C78 173.7(2) . . . . ?
C81 N82 C83 C84 -177.4(2) . . . . ?
Cu1 N82 C83 C84 -5.5(3) . . . . ?
C79 C78 C83 N82 -2.5(4) . . . . ?
C77 C78 C83 N82 177.6(2) . . . . ?
C79 C78 C83 C84 176.6(2) . . . . ?
C77 C78 C83 C84 -3.3(4) . . . . ?
C72 N71 C84 C75 3.3(4) . . . . ?
Cu1 N71 C84 C75 174.6(2) . . . . ?
C72 N71 C84 C83 -178.7(2) . . . . ?
Cu1 N71 C84 C83 -7.3(3) . . . . ?
C74 C75 C84 N71 -7.8(4) . . . . ?
C76 C75 C84 N71 171.0(3) . . . . ?
C74 C75 C84 C83 174.2(3) . . . . ?
C76 C75 C84 C83 -7.0(4) . . . . ?
N82 C83 C84 N71 8.8(4) . . . . ?
C78 C83 C84 N71 -170.3(2) . . . . ?
N82 C83 C84 C75 -173.0(2) . . . . ?
C78 C83 C84 C75 7.8(4) . . . . ?
