#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/61/4326109.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_4326109
loop_
_publ_author_name
'Vincent J. Catalano'
'Lyndsay B. Munro'
'Christoph E. Strasser'
'Ahmad F. Samin'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely
 Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8465
_journal_page_last               8476
_journal_paper_doi               10.1021/ic201053t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C57 H66 Cu3 N12 O12, 3(B F4), 6.5(C2 H3 N)'
_chemical_formula_sum            'C70 H85.5 B3 Cu3 F12 N18.5 O12'
_chemical_formula_weight         1829.1
_chemical_name_common
;
Tris{η³-μ-1,3-bis[(3,4-dimethoxy-2-pyridyl)methyl]imidazol-2-
ylidene}tricopper(I) tetrafluoroborate 6.5 acetonitrile solvate
;
_chemical_name_systematic
; 
Triangulo-tris{η³-μ₂-1,3-bis[(3,4-dimethoxy-2-pyridyl-\kN)methyl]-
2H-imidazol-2-ylidene-\kC}tricopper(I) 3(Cu---Cu) tetrafluoroborate
 6.5 acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.585(2)
_cell_angle_beta                 104.722(2)
_cell_angle_gamma                95.493(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7873(4)
_cell_length_b                   16.9609(6)
_cell_length_c                   22.4002(7)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.111
_cell_measurement_theta_min      2.220
_cell_volume                     4240.7(3)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Diamond 3.2 (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            108973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       needle
_exptl_crystal_F_000             1873
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         14924
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+3.8532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                10816
_reflns_number_total             14924
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic201053t_si_002_03.cif
_cod_data_source_block           Compound-2bx6.5MeCN
_cod_original_cell_volume        4240.7(2)
_cod_original_formula_sum        'C70 H85.50 B3 Cu3 F12 N18.50 O12'
_cod_database_code               4326109
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 0.30139(5) 0.21765(3) 0.17041(3) 0.02406(17) Uani 1 1 d . . .
Cu2 Cu 0.45700(5) 0.27444(3) 0.27041(3) 0.02493(17) Uani 1 1 d . . .
Cu3 Cu 0.26083(5) 0.32606(3) 0.24707(3) 0.02586(17) Uani 1 1 d . . .
O51 O -0.1560(3) 0.1777(2) 0.26763(16) 0.0323(8) Uani 1 1 d . . .
O13 O 0.8231(3) 0.3719(2) 0.17909(16) 0.0313(8) Uani 1 1 d . . .
N10 N 0.1432(4) 0.3182(3) 0.11151(19) 0.0298(9) Uani 1 1 d . . .
N5 N 0.3924(4) 0.3384(3) 0.38149(18) 0.0322(10) Uani 1 1 d . . .
N9 N 0.0470(3) 0.2451(2) 0.15660(18) 0.0267(9) Uani 1 1 d . . .
N7 N 0.5191(3) 0.2143(3) 0.34749(18) 0.0290(9) Uani 1 1 d . . .
N12 N 0.3113(4) 0.2283(2) 0.07844(18) 0.0276(9) Uani 1 1 d . . .
O52 O -0.1265(3) 0.2564(3) 0.38493(16) 0.0414(10) Uani 1 1 d . . .
N11 N 0.1177(4) 0.3100(2) 0.28836(19) 0.0288(9) Uani 1 1 d . . .
N4 N 0.6255(4) 0.3380(2) 0.27632(18) 0.0272(9) Uani 1 1 d . . .
N8 N 0.2421(4) 0.4491(2) 0.2425(2) 0.0304(10) Uani 1 1 d . . .
C31 C 0.1568(4) 0.2779(3) 0.1602(2) 0.0270(11) Uani 1 1 d . . .
N6 N 0.4407(4) 0.4372(3) 0.3399(2) 0.0335(10) Uani 1 1 d . . .
O14 O 0.9335(3) 0.4807(2) 0.28238(18) 0.0400(9) Uani 1 1 d . . .
N3 N 0.2186(4) 0.0952(2) 0.14685(18) 0.0267(9) Uani 1 1 d . . .
O34 O 0.4155(4) 0.1462(3) 0.47256(17) 0.0483(10) Uani 1 1 d . . .
C6 C 0.2076(4) -0.0398(3) 0.1647(2) 0.0267(11) Uani 1 1 d . . .
C36 C -0.0590(4) 0.2347(3) 0.2956(2) 0.0261(10) Uani 1 1 d . . .
O31 O 0.4274(4) 0.6380(2) 0.2574(2) 0.0566(12) Uani 1 1 d . . .
C12 C 0.7755(4) 0.3816(3) 0.2294(2) 0.0281(11) Uani 1 1 d . . .
O33 O 0.5967(4) 0.0595(3) 0.47324(17) 0.0483(10) Uani 1 1 d . . .
C20 C 0.4590(5) 0.2067(3) 0.3910(2) 0.0334(12) Uani 1 1 d . . .
C11 C 0.6705(4) 0.3357(3) 0.2261(2) 0.0254(10) Uani 1 1 d . . .
C41 C 0.2964(4) 0.2975(3) 0.0572(2) 0.0288(11) Uani 1 1 d . . .
C15 C 0.6871(4) 0.3868(3) 0.3288(2) 0.0316(12) Uani 1 1 d . . .
H15 H 0.6585 0.3866 0.3648 0.038 Uiso 1 1 calc R . .
C5 C 0.2642(4) 0.0379(3) 0.1770(2) 0.0253(10) Uani 1 1 d . . .
C24 C 0.6082(4) 0.1724(3) 0.3481(2) 0.0311(11) Uani 1 1 d . . .
H24 H 0.6524 0.1790 0.3187 0.037 Uiso 1 1 calc R . .
C26 C 0.3359(5) 0.5074(3) 0.2588(3) 0.0346(12) Uani 1 1 d . . .
C45 C 0.3555(4) 0.1724(3) 0.0455(2) 0.0317(11) Uani 1 1 d . . .
H45 H 0.3643 0.1226 0.0596 0.038 Uiso 1 1 calc R . .
C33 C 0.0250(5) 0.3096(3) 0.0782(2) 0.0363(13) Uani 1 1 d . . .
H33 H -0.0069 0.3316 0.0419 0.044 Uiso 1 1 calc R . .
C38 C 0.0486(4) 0.3408(3) 0.3800(2) 0.0325(12) Uani 1 1 d . . .
H38 H 0.0595 0.3731 0.4201 0.039 Uiso 1 1 calc R . .
C8 C 0.0540(5) -0.0028(3) 0.0866(2) 0.0330(12) Uani 1 1 d . . .
H8 H -0.0188 -0.0150 0.0546 0.040 Uiso 1 1 calc R . .
C9 C 0.1162(4) 0.0737(3) 0.1027(2) 0.0289(11) Uani 1 1 d . . .
H9 H 0.0837 0.1138 0.0809 0.035 Uiso 1 1 calc R . .
C35 C 0.0246(4) 0.2510(3) 0.2642(2) 0.0260(10) Uani 1 1 d . . .
C7 C 0.1010(5) -0.0618(3) 0.1184(2) 0.0306(11) Uani 1 1 d . . .
C40 C 0.2418(5) 0.3582(3) 0.0937(3) 0.0350(12) Uani 1 1 d . . .
H40A H 0.3026 0.3869 0.1319 0.042 Uiso 1 1 calc R . .
H40B H 0.2131 0.3984 0.0678 0.042 Uiso 1 1 calc R . .
C39 C 0.1249(5) 0.3542(3) 0.3445(2) 0.0342(12) Uani 1 1 d . . .
H39 H 0.1875 0.3978 0.3607 0.041 Uiso 1 1 calc R . .
C13 C 0.8345(4) 0.4351(3) 0.2843(2) 0.0309(11) Uani 1 1 d . . .
C30 C 0.1379(5) 0.4675(3) 0.2133(3) 0.0380(13) Uani 1 1 d . . .
H30 H 0.0708 0.4272 0.2029 0.046 Uiso 1 1 calc R . .
C34 C 0.0186(5) 0.1998(3) 0.2023(2) 0.0296(11) Uani 1 1 d . . .
H34A H 0.0742 0.1599 0.2097 0.035 Uiso 1 1 calc R . .
H34B H -0.0623 0.1699 0.1846 0.035 Uiso 1 1 calc R . .
C43 C 0.3780(5) 0.2555(4) -0.0281(2) 0.0383(13) Uani 1 1 d . . .
C21 C 0.4848(5) 0.1562(3) 0.4327(2) 0.0370(13) Uani 1 1 d . . .
C22 C 0.5772(5) 0.1103(3) 0.4322(2) 0.0388(13) Uani 1 1 d . . .
C27 C 0.3274(5) 0.5827(4) 0.2440(3) 0.0454(15) Uani 1 1 d . . .
C37 C -0.0445(4) 0.2790(3) 0.3560(2) 0.0319(12) Uani 1 1 d . . .
C14 C 0.7889(4) 0.4375(3) 0.3351(2) 0.0313(11) Uani 1 1 d . . .
H14 H 0.8268 0.4733 0.3734 0.038 Uiso 1 1 calc R . .
C48 C 0.8019(5) 0.4325(4) 0.1408(3) 0.0399(13) Uani 1 1 d . . .
H48A H 0.7168 0.4279 0.1206 0.060 Uiso 1 1 calc R . .
H48B H 0.8446 0.4250 0.1086 0.060 Uiso 1 1 calc R . .
H48C H 0.8298 0.4859 0.1670 0.060 Uiso 1 1 calc R . .
C44 C 0.3889(5) 0.1835(3) -0.0078(2) 0.0363(13) Uani 1 1 d . . .
H44 H 0.4189 0.1420 -0.0300 0.044 Uiso 1 1 calc R . .
C32 C -0.0354(5) 0.2644(3) 0.1067(2) 0.0342(12) Uani 1 1 d . . .
H32 H -0.1187 0.2486 0.0952 0.041 Uiso 1 1 calc R . .
C42 C 0.3318(5) 0.3149(3) 0.0053(2) 0.0343(12) Uani 1 1 d . . .
C23 C 0.6416(5) 0.1194(3) 0.3890(2) 0.0362(12) Uani 1 1 d . . .
H23 H 0.7062 0.0905 0.3875 0.043 Uiso 1 1 calc R . .
C19 C 0.3586(5) 0.2566(3) 0.3896(2) 0.0362(13) Uani 1 1 d . . .
H19A H 0.2889 0.2307 0.3547 0.043 Uiso 1 1 calc R . .
H19B H 0.3357 0.2584 0.4293 0.043 Uiso 1 1 calc R . .
C49 C 0.9940(5) 0.5384(4) 0.3376(3) 0.0531(17) Uani 1 1 d . . .
H49A H 0.9432 0.5793 0.3449 0.080 Uiso 1 1 calc R . .
H49B H 1.0676 0.5643 0.3320 0.080 Uiso 1 1 calc R . .
H49C H 1.0126 0.5111 0.3738 0.080 Uiso 1 1 calc R . .
C29 C 0.1215(5) 0.5412(4) 0.1973(4) 0.0549(18) Uani 1 1 d . . .
H29 H 0.0450 0.5518 0.1767 0.066 Uiso 1 1 calc R . .
C17 C 0.4620(6) 0.4657(4) 0.4034(3) 0.0485(16) Uani 1 1 d . . .
H17 H 0.4921 0.5193 0.4247 0.058 Uiso 1 1 calc R . .
C55 C -0.1100(6) 0.2982(5) 0.4483(3) 0.0551(18) Uani 1 1 d . . .
H55A H -0.0332 0.2905 0.4747 0.083 Uiso 1 1 calc R . .
H55B H -0.1734 0.2767 0.4650 0.083 Uiso 1 1 calc R . .
H55C H -0.1124 0.3558 0.4482 0.083 Uiso 1 1 calc R . .
C18 C 0.4322(6) 0.4037(4) 0.4293(3) 0.0471(15) Uani 1 1 d . . .
H18 H 0.4375 0.4046 0.4724 0.057 Uiso 1 1 calc R . .
C28 C 0.2181(6) 0.5991(4) 0.2116(4) 0.061(2) Uani 1 1 d . E .
C57 C 0.4445(8) 0.2133(5) -0.1172(3) 0.072(2) Uani 1 1 d . . .
H57A H 0.5107 0.1913 -0.0921 0.108 Uiso 1 1 calc R . .
H57B H 0.4690 0.2353 -0.1508 0.108 Uiso 1 1 calc R . .
H57C H 0.3773 0.1705 -0.1357 0.108 Uiso 1 1 calc R . .
C52 C 0.4361(8) 0.7027(4) 0.3101(4) 0.081(3) Uani 1 1 d . . .
H52A H 0.3666 0.7309 0.3008 0.121 Uiso 1 1 calc R . .
H52B H 0.5080 0.7408 0.3166 0.121 Uiso 1 1 calc R . .
H52C H 0.4394 0.6799 0.3481 0.121 Uiso 1 1 calc R . .
C56 C 0.2496(9) 0.3917(7) -0.0698(4) 0.097(3) Uani 1 1 d . . .
H56A H 0.2543 0.3445 -0.0997 0.145 Uiso 1 1 calc R . .
H56B H 0.2757 0.4408 -0.0836 0.145 Uiso 1 1 calc R . .
H56C H 0.1676 0.3918 -0.0676 0.145 Uiso 1 1 calc R . .
N1 N 0.5562(3) 0.2032(2) 0.17354(18) 0.0272(9) Uani 1 1 d . . .
O11 O 0.2534(3) -0.0954(2) 0.19967(16) 0.0323(8) Uani 1 1 d . . .
N2 N 0.4670(3) 0.1077(2) 0.20437(19) 0.0273(9) Uani 1 1 d . . .
O12 O 0.0508(3) -0.1386(2) 0.10874(17) 0.0408(9) Uani 1 1 d . . .
O54 O 0.4102(4) 0.2761(3) -0.07789(18) 0.0522(11) Uani 1 1 d . . .
O53 O 0.3235(4) 0.3890(3) -0.00980(19) 0.0485(11) Uani 1 1 d . . .
C4 C 0.3811(4) 0.0630(3) 0.2274(2) 0.0307(11) Uani 1 1 d . . .
H4A H 0.3678 0.0968 0.2644 0.037 Uiso 1 1 calc R . .
H4B H 0.4125 0.0144 0.2408 0.037 Uiso 1 1 calc R . .
C3 C 0.5507(4) 0.0756(3) 0.1784(3) 0.0375(13) Uani 1 1 d . . .
H3 H 0.5652 0.0211 0.1744 0.045 Uiso 1 1 calc R . .
C1 C 0.4685(4) 0.1866(3) 0.2010(2) 0.0262(11) Uani 1 1 d . . .
C16 C 0.3976(4) 0.3583(3) 0.3256(2) 0.0285(11) Uani 1 1 d . . .
C10 C 0.5981(4) 0.2831(3) 0.1653(2) 0.0279(11) Uani 1 1 d . . .
H10A H 0.5291 0.3093 0.1470 0.033 Uiso 1 1 calc R . .
H10B H 0.6469 0.2781 0.1352 0.033 Uiso 1 1 calc R . .
C25 C 0.4525(5) 0.4860(3) 0.2933(3) 0.0358(12) Uani 1 1 d . . .
H25A H 0.4878 0.4562 0.2627 0.043 Uiso 1 1 calc R . .
H25B H 0.5071 0.5361 0.3142 0.043 Uiso 1 1 calc R . .
C54 C -0.1439(5) 0.1010(4) 0.2865(3) 0.0461(15) Uani 1 1 d . . .
H54A H -0.0761 0.0800 0.2752 0.069 Uiso 1 1 calc R . .
H54B H -0.2162 0.0632 0.2652 0.069 Uiso 1 1 calc R . .
H54C H -0.1313 0.1072 0.3320 0.069 Uiso 1 1 calc R . .
C46 C 0.3222(5) -0.1454(3) 0.1689(3) 0.0435(14) Uani 1 1 d . . .
H46A H 0.2729 -0.1724 0.1274 0.065 Uiso 1 1 calc R . .
H46B H 0.3495 -0.1858 0.1942 0.065 Uiso 1 1 calc R . .
H46C H 0.3907 -0.1118 0.1643 0.065 Uiso 1 1 calc R . .
C2 C 0.6074(5) 0.1354(3) 0.1600(2) 0.0342(12) Uani 1 1 d . . .
H2 H 0.6710 0.1319 0.1412 0.041 Uiso 1 1 calc R . .
C50 C 0.6922(7) 0.0137(4) 0.4733(3) 0.0601(19) Uani 1 1 d . . .
H50A H 0.6817 -0.0167 0.4310 0.090 Uiso 1 1 calc R . .
H50B H 0.6931 -0.0239 0.5027 0.090 Uiso 1 1 calc R . .
H50C H 0.7673 0.0501 0.4863 0.090 Uiso 1 1 calc R . .
N1S N 0.1816(7) 0.0622(6) 0.3115(3) 0.096(3) Uani 1 1 d . . .
C1S C 0.2420(9) 0.0118(7) 0.3329(4) 0.080(3) Uani 1 1 d . . .
C51 C 0.4691(8) 0.1858(5) 0.5366(3) 0.071(2) Uani 1 1 d . . .
H51A H 0.5481 0.1705 0.5512 0.107 Uiso 1 1 calc R . .
H51B H 0.4198 0.1695 0.5632 0.107 Uiso 1 1 calc R . .
H51C H 0.4757 0.2443 0.5390 0.107 Uiso 1 1 calc R . .
C47 C -0.0504(7) -0.1650(4) 0.0568(3) 0.069(2) Uani 1 1 d . . .
H47A H -0.1161 -0.1369 0.0636 0.104 Uiso 1 1 calc R . .
H47B H -0.0729 -0.2232 0.0523 0.104 Uiso 1 1 calc R . .
H47C H -0.0319 -0.1531 0.0185 0.104 Uiso 1 1 calc R . .
C2S C 0.3164(8) -0.0497(6) 0.3585(4) 0.083(3) Uani 1 1 d . . .
H1S H 0.3724 -0.0608 0.3337 0.125 Uiso 1 1 calc R . .
H2S H 0.2647 -0.0996 0.3561 0.125 Uiso 1 1 calc R . .
H3S H 0.3601 -0.0287 0.4023 0.125 Uiso 1 1 calc R . .
F5 F 0.7622(8) 0.5635(4) 0.4720(3) 0.161(3) Uani 1 1 d D A .
B2 B 0.7438(9) 0.6294(5) 0.4461(4) 0.062(2) Uani 1 1 d . . .
F8A F 0.8421(11) 0.6308(7) 0.4274(7) 0.132(6) Uani 0.600(18) 1 d P A 1
F8B F 0.7370(18) 0.6221(8) 0.3831(6) 0.084(7) Uani 0.400(18) 1 d P A 2
N5S N 0.5172(6) 0.4800(5) 0.1522(4) 0.083(2) Uani 1 1 d D . .
F7A F 0.7554(16) 0.6844(12) 0.4940(6) 0.134(8) Uani 0.600(18) 1 d P A 1
F6A F 0.6521(13) 0.6136(8) 0.4017(6) 0.142(7) Uani 0.600(18) 1 d P A 1
F6B F 0.6239(14) 0.6353(8) 0.4440(10) 0.091(6) Uani 0.400(18) 1 d P A 2
F4 F 0.0741(16) 0.5272(9) -0.0199(13) 0.156(10) Uani 0.50 1 d PD . 1
F1 F -0.0130(10) 0.5962(6) 0.0331(4) 0.092(3) Uani 0.50 1 d P . .
C9S C 0.6784(18) 0.6194(14) 0.2329(9) 0.063(5) Uani 0.504(6) 1 d PD B 2
H7S H 0.7205 0.6027 0.2716 0.095 Uiso 0.504(6) 1 calc PR B 2
H8S H 0.6347 0.6635 0.2431 0.095 Uiso 0.504(6) 1 calc PR B 2
H9S H 0.7357 0.6376 0.2111 0.095 Uiso 0.504(6) 1 calc PR B 2
B1 B 0.0000 0.5000 0.0000 0.118(8) Uani 1 2 d SD . .
C10S C 0.4619(12) 0.5111(9) 0.1183(6) 0.051(3) Uani 0.496(6) 1 d PD B 1
C11S C 0.3904(17) 0.5726(9) 0.0825(8) 0.081(6) Uani 0.496(6) 1 d PD B 1
H10S H 0.3712 0.6133 0.1129 0.121 Uiso 0.496(6) 1 calc PR B 1
H11S H 0.3171 0.5435 0.0529 0.121 Uiso 0.496(6) 1 calc PR B 1
H12S H 0.4389 0.5990 0.0595 0.121 Uiso 0.496(6) 1 calc PR B 1
N4S N 0.8788(14) 0.6672(10) 0.2297(7) 0.087(5) Uani 0.496(6) 1 d PD B 1
C8S C 0.5933(13) 0.5494(9) 0.1912(7) 0.058(4) Uani 0.504(6) 1 d PD B 2
C19S C 0.0000 0.0000 0.5000 0.101(4) Uiso 1 2 d SD . 1
C4S C 0.9304(12) 0.8952(7) 0.2353(6) 0.119(4) Uani 1 1 d D . .
C6S C 0.7976(13) 0.6552(7) 0.2472(6) 0.047(3) Uani 0.496(6) 1 d PD B 1
C5S C 0.8838(19) 0.8254(12) 0.2058(12) 0.110(8) Uani 0.504(6) 1 d PD B 2
C18S C 0.0297(16) 0.0386(12) 0.4363(9) 0.085(5) Uiso 0.50 1 d PD C 1
C13S C 0.3085(16) 0.6337(13) 0.0555(10) 0.36(4) Uani 0.504(6) 1 d PD B 2
H13S H 0.2623 0.5819 0.0329 0.536 Uiso 0.504(6) 1 calc PR B 2
H15S H 0.2933 0.6463 0.0967 0.536 Uiso 0.504(6) 1 calc PR B 2
H14S H 0.3930 0.6305 0.0611 0.536 Uiso 0.504(6) 1 calc PR B 2
N9S N 0.0784(14) 0.1116(10) 0.4443(7) 0.094(5) Uiso 0.50 1 d P C 1
C3S C 0.8643(13) 0.9260(7) 0.1858(7) 0.048(3) Uani 0.496(6) 1 d PD B 1
B3 B 0.3556(6) 0.1004(4) 0.7076(3) 0.0441(16) Uani 1 1 d D . .
F9 F 0.3845(6) 0.0713(3) 0.7621(3) 0.120(2) Uani 1 1 d D . .
F10 F 0.2513(3) 0.0548(2) 0.67015(17) 0.0611(10) Uani 1 1 d D . .
F11 F 0.3415(4) 0.1779(3) 0.7239(2) 0.0863(14) Uani 1 1 d D . .
F12 F 0.4427(5) 0.0946(4) 0.6811(3) 0.148(3) Uani 1 1 d D . .
B4 B 0.7183(12) 0.0665(7) 0.0190(6) 0.044(4) Uani 0.50 1 d PD . .
F13 F 0.648(2) 0.0168(11) 0.0410(13) 0.41(2) Uani 0.50 1 d PD . .
F14 F 0.7962(5) 0.0892(4) 0.0776(3) 0.0464(16) Uani 0.50 1 d PD . .
F15 F 0.7823(17) 0.024(2) -0.0030(7) 0.41(3) Uani 0.50 1 d PD . .
F16 F 0.6706(17) 0.1237(15) 0.0184(13) 0.37(2) Uani 0.50 1 d PD . .
N2S N 0.8132(13) 0.9538(9) 0.1450(6) 0.074(4) Uani 0.496(6) 1 d PD B 1
N8S N -0.173(2) 0.2301(13) 0.6071(10) 0.190(9) Uiso 0.691(12) 1 d PD D 1
N6S N 0.3158(10) 0.7345(10) -0.0254(7) 0.099(7) Uani 0.504(6) 1 d PD B 2
N3S N 0.8621(16) 0.7586(12) 0.1846(10) 0.118(6) Uani 0.504(6) 1 d PD B 2
N7S N 0.096(3) 0.2213(19) 0.6475(14) 0.110(10) Uiso 0.309(12) 1 d PD D 2
C17S C 0.004(3) 0.153(3) 0.581(2) 0.32(2) Uiso 0.691(12) 1 d PD D 1
H19S H -0.0133 0.1569 0.5363 0.487 Uiso 0.691(12) 1 calc PR D 1
H20S H -0.0201 0.0979 0.5851 0.487 Uiso 0.691(12) 1 calc PR D 1
H21S H 0.0894 0.1681 0.6005 0.487 Uiso 0.691(12) 1 calc PR D 1
F2 F -0.0966(18) 0.4909(10) -0.0491(15) 0.28(2) Uani 0.50 1 d PD . 1
F3 F 0.016(5) 0.4852(11) 0.0518(8) 0.29(2) Uani 0.50 1 d PD . 1
C16S C -0.072(3) 0.2177(19) 0.6172(14) 0.208(13) Uiso 0.691(12) 1 d PD D 1
F7B F 0.797(2) 0.7044(12) 0.4780(12) 0.128(10) Uani 0.400(18) 1 d P A 2
C7S C 0.691(2) 0.6331(15) 0.2670(10) 0.079(7) Uani 0.496(6) 1 d PD B 1
H4S H 0.6211 0.6429 0.2361 0.118 Uiso 0.496(6) 1 calc PR B 1
H5S H 0.6972 0.6657 0.3079 0.118 Uiso 0.496(6) 1 calc PR B 1
H6S H 0.6842 0.5759 0.2702 0.118 Uiso 0.496(6) 1 calc PR B 1
C14S C 0.095(3) 0.1867(19) 0.6019(15) 0.090(10) Uiso 0.309(12) 1 d PD D 2
C15S C 0.042(2) 0.0747(16) 0.5112(12) 0.075(8) Uiso 0.309(12) 1 d PD D 2
H16S H -0.0428 0.0708 0.4896 0.112 Uiso 0.309(12) 1 calc PR D 2
H17S H 0.0573 0.0242 0.5259 0.112 Uiso 0.309(12) 1 calc PR D 2
H18S H 0.0888 0.0847 0.4822 0.112 Uiso 0.309(12) 1 calc PR D 2
C12S C 0.2654(12) 0.7124(7) 0.0107(6) 0.043(3) Uani 0.504(6) 1 d PD B 2
C20S C 0.7279(12) 0.3903(9) 0.5457(6) 0.120(4) Uiso 1 1 d D . .
N10S N 0.704(2) 0.3790(16) 0.5955(13) 0.164(9) Uiso 0.50 1 d PD . .
C21S C 0.801(3) 0.4419(19) 0.5290(15) 0.347(17) Uiso 1 1 d D . .
H23S H 0.8145 0.4178 0.4892 0.520 Uiso 1 1 calc R . .
H22S H 0.8773 0.4542 0.5616 0.520 Uiso 1 1 calc R . .
H24S H 0.7668 0.4916 0.5241 0.520 Uiso 1 1 calc R . .
N11S N 0.664(3) 0.327(2) 0.5260(15) 0.194(11) Uiso 0.50 1 d PD . .
O32 O 0.2160(4) 0.6736(3) 0.1967(4) 0.100(2) Uani 1 1 d D . .
C53A C 0.1007(9) 0.6846(12) 0.1512(14) 0.090(9) Uani 0.61(4) 1 d PD E 2
H53D H 0.1056 0.7400 0.1434 0.135 Uiso 0.61(4) 1 calc PR E 2
H53E H 0.0347 0.6739 0.1695 0.135 Uiso 0.61(4) 1 calc PR E 2
H53F H 0.0875 0.6471 0.1116 0.135 Uiso 0.61(4) 1 calc PR E 2
C53 C 0.0963(17) 0.7037(16) 0.1884(14) 0.075(9) Uani 0.39(4) 1 d PD E 1
H53A H 0.1026 0.7583 0.1788 0.112 Uiso 0.39(4) 1 calc PR E 1
H53B H 0.0720 0.7046 0.2271 0.112 Uiso 0.39(4) 1 calc PR E 1
H53C H 0.0373 0.6678 0.1538 0.112 Uiso 0.39(4) 1 calc PR E 1
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'
B B 0.0013 0.0007 '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'
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
C31 Cu1 C1 162.98(19) . .
C31 Cu1 N12 91.16(17) . .
C1 Cu1 N12 96.26(17) . .
C31 Cu1 N3 101.30(18) . .
C1 Cu1 N3 93.15(17) . .
N12 Cu1 N3 96.08(15) . .
C31 Cu1 Cu3 51.70(13) . .
C1 Cu1 Cu3 112.13(13) . .
N12 Cu1 Cu3 125.24(11) . .
N3 Cu1 Cu3 126.20(11) . .
C31 Cu1 Cu2 111.86(14) . .
C1 Cu1 Cu2 51.72(13) . .
N12 Cu1 Cu2 126.25(11) . .
N3 Cu1 Cu2 123.50(11) . .
Cu3 Cu1 Cu2 60.40(2) . .
C1 Cu2 C16 163.98(19) . .
C1 Cu2 N4 92.85(17) . .
C16 Cu2 N4 99.55(17) . .
C1 Cu2 N7 97.55(18) . .
C16 Cu2 N7 91.31(18) . .
N4 Cu2 N7 95.68(15) . .
C1 Cu2 Cu1 52.95(13) . .
C16 Cu2 Cu1 111.17(14) . .
N4 Cu2 Cu1 124.76(10) . .
N7 Cu2 Cu1 126.91(11) . .
C1 Cu2 Cu3 112.60(13) . .
C16 Cu2 Cu3 51.57(14) . .
N4 Cu2 Cu3 127.28(12) . .
N7 Cu2 Cu3 123.55(11) . .
Cu1 Cu2 Cu3 59.65(2) . .
C31 Cu3 C16 164.47(19) . .
C31 Cu3 N11 92.46(17) . .
C16 Cu3 N11 99.88(17) . .
C31 Cu3 N8 97.37(18) . .
C16 Cu3 N8 91.38(19) . .
N11 Cu3 N8 93.10(15) . .
C31 Cu3 Cu1 52.85(13) . .
C16 Cu3 Cu1 111.96(14) . .
N11 Cu3 Cu1 122.32(11) . .
N8 Cu3 Cu1 130.85(11) . .
C31 Cu3 Cu2 112.55(13) . .
C16 Cu3 Cu2 52.06(14) . .
N11 Cu3 Cu2 129.92(12) . .
N8 Cu3 Cu2 123.52(11) . .
Cu1 Cu3 Cu2 59.95(2) . .
C36 O51 C54 113.6(4) . .
C12 O13 C48 113.8(4) . .
C31 N10 C33 110.7(4) . .
C31 N10 C40 123.8(4) . .
C33 N10 C40 125.3(4) . .
C16 N5 C18 111.2(5) . .
C16 N5 C19 123.7(4) . .
C18 N5 C19 124.9(4) . .
C31 N9 C32 111.5(4) . .
C31 N9 C34 123.5(4) . .
C32 N9 C34 124.9(4) . .
C24 N7 C20 117.5(4) . .
C24 N7 Cu2 119.5(3) . .
C20 N7 Cu2 122.2(4) . .
C45 N12 C41 117.7(4) . .
C45 N12 Cu1 120.2(3) . .
C41 N12 Cu1 120.8(3) . .
C37 O52 C55 116.2(4) . .
C39 N11 C35 117.1(4) . .
C39 N11 Cu3 119.3(3) . .
C35 N11 Cu3 123.2(3) . .
C15 N4 C11 116.9(4) . .
C15 N4 Cu2 120.5(3) . .
C11 N4 Cu2 122.3(3) . .
C30 N8 C26 117.7(5) . .
C30 N8 Cu3 119.2(3) . .
C26 N8 Cu3 122.2(4) . .
N9 C31 N10 104.5(4) . .
N9 C31 Cu3 116.3(3) . .
N10 C31 Cu3 122.6(4) . .
N9 C31 Cu1 125.0(3) . .
N10 C31 Cu1 112.4(3) . .
Cu3 C31 Cu1 75.44(18) . .
C16 N6 C17 110.8(5) . .
C16 N6 C25 123.5(4) . .
C17 N6 C25 125.4(5) . .
C13 O14 C49 116.9(4) . .
C9 N3 C5 117.3(4) . .
C9 N3 Cu1 120.5(3) . .
C5 N3 Cu1 122.2(3) . .
C21 O34 C51 114.3(5) . .
C5 C6 O11 120.5(4) . .
C5 C6 C7 119.9(5) . .
O11 C6 C7 119.5(4) . .
O51 C36 C35 120.4(4) . .
O51 C36 C37 120.8(4) . .
C35 C36 C37 118.8(4) . .
C27 O31 C52 113.4(5) . .
O13 C12 C11 119.7(4) . .
O13 C12 C13 120.7(4) . .
C11 C12 C13 119.6(4) . .
C22 O33 C50 117.5(5) . .
N7 C20 C21 122.4(5) . .
N7 C20 C19 116.1(5) . .
C21 C20 C19 121.5(5) . .
N4 C11 C12 121.8(4) . .
N4 C11 C10 117.2(4) . .
C12 C11 C10 121.0(4) . .
N12 C41 C42 122.7(5) . .
N12 C41 C40 116.6(4) . .
C42 C41 C40 120.6(5) . .
N4 C15 C14 124.9(5) . .
N4 C15 H15 117.5 . .
C14 C15 H15 117.5 . .
N3 C5 C6 122.4(4) . .
N3 C5 C4 117.0(4) . .
C6 C5 C4 120.6(4) . .
N7 C24 C23 124.3(5) . .
N7 C24 H24 117.8 . .
C23 C24 H24 117.8 . .
N8 C26 C27 122.2(5) . .
N8 C26 C25 116.9(5) . .
C27 C26 C25 120.8(5) . .
N12 C45 C44 123.3(5) . .
N12 C45 H45 118.4 . .
C44 C45 H45 118.4 . .
C32 C33 N10 106.8(5) . .
C32 C33 H33 126.6 . .
N10 C33 H33 126.6 . .
C39 C38 C37 118.1(5) . .
C39 C38 H38 121.0 . .
C37 C38 H38 121.0 . .
C9 C8 C7 118.1(5) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
N3 C9 C8 124.3(5) . .
N3 C9 H9 117.8 . .
C8 C9 H9 117.8 . .
N11 C35 C36 122.5(4) . .
N11 C35 C34 117.1(4) . .
C36 C35 C34 120.4(4) . .
O12 C7 C6 116.7(5) . .
O12 C7 C8 125.3(5) . .
C6 C7 C8 118.0(5) . .
N10 C40 C41 110.6(4) . .
N10 C40 H40A 109.5 . .
C41 C40 H40A 109.5 . .
N10 C40 H40B 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
N11 C39 C38 124.6(5) . .
N11 C39 H39 117.7 . .
C38 C39 H39 117.7 . .
O14 C13 C14 125.8(5) . .
O14 C13 C12 115.6(4) . .
C14 C13 C12 118.6(5) . .
N8 C30 C29 123.7(5) . .
N8 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
N9 C34 C35 114.0(4) . .
N9 C34 H34A 108.7 . .
C35 C34 H34A 108.7 . .
N9 C34 H34B 108.7 . .
C35 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
O54 C43 C44 125.8(5) . .
O54 C43 C42 115.2(5) . .
C44 C43 C42 119.0(5) . .
C20 C21 O34 120.0(5) . .
C20 C21 C22 120.0(5) . .
O34 C21 C22 119.9(5) . .
O33 C22 C23 124.4(6) . .
O33 C22 C21 117.6(5) . .
C23 C22 C21 118.0(5) . .
O31 C27 C26 120.0(5) . .
O31 C27 C28 121.3(5) . .
C26 C27 C28 118.6(5) . .
O52 C37 C38 126.1(5) . .
O52 C37 C36 115.1(4) . .
C38 C37 C36 118.8(4) . .
C15 C14 C13 118.0(5) . .
C15 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
O13 C48 H48A 109.5 . .
O13 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O13 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C43 C44 C45 118.9(5) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C33 C32 N9 106.6(5) . .
C33 C32 H32 126.7 . .
N9 C32 H32 126.7 . .
O53 C42 C41 119.0(5) . .
O53 C42 C43 122.8(5) . .
C41 C42 C43 118.2(5) . .
C24 C23 C22 117.7(5) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
N5 C19 C20 111.5(4) . .
N5 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
N5 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
O14 C49 H49A 109.5 . .
O14 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O14 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C28 C29 C30 118.2(6) . .
C28 C29 H29 120.9 . .
C30 C29 H29 120.9 . .
C18 C17 N6 107.1(5) . .
C18 C17 H17 126.4 . .
N6 C17 H17 126.4 . .
O52 C55 H55A 109.5 . .
O52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C17 C18 N5 106.7(5) . .
C17 C18 H18 126.7 . .
N5 C18 H18 126.7 . .
O32 C28 C29 124.7(6) . .
O32 C28 C27 115.9(6) . .
C29 C28 C27 119.4(6) . .
O54 C57 H57A 109.5 . .
O54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O31 C52 H52A 109.5 . .
O31 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O31 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O53 C56 H56A 109.5 . .
O53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C1 N1 C2 110.8(4) . .
C1 N1 C10 124.4(4) . .
C2 N1 C10 124.5(4) . .
C6 O11 C46 112.1(4) . .
C1 N2 C3 110.8(4) . .
C1 N2 C4 123.3(4) . .
C3 N2 C4 125.7(4) . .
C7 O12 C47 117.7(5) . .
C43 O54 C57 116.3(5) . .
C42 O53 C56 116.3(6) . .
N2 C4 C5 110.9(4) . .
N2 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
C2 C3 N2 107.1(5) . .
C2 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
N2 C1 N1 104.4(4) . .
N2 C1 Cu2 125.4(3) . .
N1 C1 Cu2 115.3(3) . .
N2 C1 Cu1 112.9(3) . .
N1 C1 Cu1 122.8(3) . .
Cu2 C1 Cu1 75.32(18) . .
N6 C16 N5 104.2(4) . .
N6 C16 Cu3 114.9(4) . .
N5 C16 Cu3 122.4(3) . .
N6 C16 Cu2 124.3(3) . .
N5 C16 Cu2 114.2(4) . .
Cu3 C16 Cu2 76.36(17) . .
N1 C10 C11 112.6(4) . .
N1 C10 H10A 109.1 . .
C11 C10 H10A 109.1 . .
N1 C10 H10B 109.1 . .
C11 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
N6 C25 C26 112.4(4) . .
N6 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
N6 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
O51 C54 H54A 109.5 . .
O51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O11 C46 H46A 109.5 . .
O11 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O11 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C3 C2 N1 106.8(5) . .
C3 C2 H2 126.6 . .
N1 C2 H2 126.6 . .
O33 C50 H50A 109.5 . .
O33 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O33 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N1S C1S C2S 179.4(8) . .
O34 C51 H51A 109.5 . .
O34 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
O34 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O12 C47 H47A 109.5 . .
O12 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O12 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C1S C2S H1S 109.5 . .
C1S C2S H2S 109.5 . .
H1S C2S H2S 109.5 . .
C1S C2S H3S 109.5 . .
H1S C2S H3S 109.5 . .
H2S C2S H3S 109.5 . .
F6A B2 F7A 122.4(14) . .
F6A B2 F8A 113.0(12) . .
F7A B2 F8A 111.4(11) . .
F6A B2 F5 109.2(9) . .
F7A B2 F5 102.6(11) . .
F8A B2 F5 93.7(10) . .
F6A B2 F7B 126.5(15) . .
F8A B2 F7B 82.0(14) . .
F5 B2 F7B 121.2(13) . .
F6A B2 F8B 53.3(10) . .
F7A B2 F8B 139.6(13) . .
F8A B2 F8B 60.0(9) . .
F5 B2 F8B 116.9(9) . .
F7B B2 F8B 111.1(15) . .
F6A B2 F6B 48.6(9) . .
F7A B2 F6B 78.8(11) . .
F8A B2 F6B 158.8(12) . .
F5 B2 F6B 102.3(9) . .
F7B B2 F6B 101.0(14) . .
F8B B2 F6B 99.9(12) . .
C10S N5S C8S 97.8(11) . .
F3 F4 B1 63.6(13) 2_565 .
F3 F4 F2 119.7(17) 2_565 2_565
B1 F4 F2 56.2(10) . 2_565
C8S C9S H7S 109.5 . .
C8S C9S H8S 109.5 . .
H7S C9S H8S 109.5 . .
C8S C9S H9S 109.5 . .
H7S C9S H9S 109.5 . .
H8S C9S H9S 109.5 . .
F4 B1 F4 180(2) 2_565 .
F4 B1 F3 124(2) 2_565 2_565
F4 B1 F3 56(2) . 2_565
F4 B1 F3 56(2) 2_565 .
F4 B1 F3 124(2) . .
F3 B1 F3 180.0(15) 2_565 .
F4 B1 F2 77.8(15) 2_565 .
F4 B1 F2 102.2(15) . .
F3 B1 F2 47(2) 2_565 .
F3 B1 F2 133(2) . .
F4 B1 F2 102.2(15) 2_565 2_565
F4 B1 F2 77.8(15) . 2_565
F3 B1 F2 133(2) 2_565 2_565
F3 B1 F2 47(2) . 2_565
F2 B1 F2 180(3) . 2_565
F4 B1 F1 90.9(9) 2_565 .
F4 B1 F1 89.1(9) . .
F3 B1 F1 94.0(8) 2_565 .
F3 B1 F1 86.0(8) . .
F2 B1 F1 96.4(6) . .
F2 B1 F1 83.6(6) 2_565 .
F4 B1 F1 89.1(9) 2_565 2_565
F4 B1 F1 90.9(9) . 2_565
F3 B1 F1 86.0(8) 2_565 2_565
F3 B1 F1 94.0(8) . 2_565
F2 B1 F1 83.6(6) . 2_565
F2 B1 F1 96.4(6) 2_565 2_565
F1 B1 F1 180.0(8) . 2_565
N5S C10S C11S 167.0(14) . .
C10S C11S H10S 109.5 . .
C10S C11S H11S 109.5 . .
H10S C11S H11S 109.5 . .
C10S C11S H12S 109.5 . .
H10S C11S H12S 109.5 . .
H11S C11S H12S 109.5 . .
N5S C8S C9S 176.8(14) . .
C18S C19S C18S 180.000(4) 2_556 .
C5S C4S C3S 88.3(16) . .
N4S C6S C7S 175.4(17) . .
N3S C5S C4S 167(3) . .
N9S C18S C19S 119.7(15) . .
C12S C13S H13S 109.5 . .
C12S C13S H15S 109.5 . .
H13S C13S H15S 109.5 . .
C12S C13S H14S 109.5 . .
H13S C13S H14S 109.5 . .
H15S C13S H14S 109.5 . .
N2S C3S C4S 177.3(15) . .
F12 B3 F11 111.3(6) . .
F12 B3 F9 108.5(7) . .
F11 B3 F9 106.0(6) . .
F12 B3 F10 111.6(5) . .
F11 B3 F10 111.7(6) . .
F9 B3 F10 107.4(5) . .
F16 B4 F15 148.2(19) . .
F16 B4 F13 102.3(15) . .
F15 B4 F13 106.0(18) . .
F16 B4 F14 98.0(17) . .
F15 B4 F14 95.5(13) . .
F13 B4 F14 91.1(15) . .
C16S C17S H19S 109.5 . .
C16S C17S H20S 109.5 . .
H19S C17S H20S 109.5 . .
C16S C17S H21S 109.5 . .
H19S C17S H21S 109.5 . .
H20S C17S H21S 109.5 . .
F3 F2 B1 59.0(15) 2_565 .
F3 F2 F4 105(2) 2_565 2_565
B1 F2 F4 46.0(9) . 2_565
F2 F3 F4 135(2) 2_565 2_565
F2 F3 B1 74.5(19) 2_565 .
F4 F3 B1 60.7(13) 2_565 .
N8S C16S C17S 135(3) . .
C6S C7S H4S 109.5 . .
C6S C7S H5S 109.5 . .
H4S C7S H5S 109.5 . .
C6S C7S H6S 109.5 . .
H4S C7S H6S 109.5 . .
H5S C7S H6S 109.5 . .
N7S C14S C15S 158(3) . .
C14S C15S H16S 109.5 . .
C14S C15S H17S 109.5 . .
H16S C15S H17S 109.5 . .
C14S C15S H18S 109.5 . .
H16S C15S H18S 109.5 . .
H17S C15S H18S 109.5 . .
N6S C12S C13S 123.8(13) . .
N11S C20S N10S 81(2) . .
N11S C20S C21S 141(3) . .
N10S C20S C21S 137(2) . .
C20S N10S N11S 48.2(14) . .
C20S C21S H23S 109.5 . .
C20S C21S H22S 109.5 . .
H23S C21S H22S 109.5 . .
C20S C21S H24S 109.5 . .
H23S C21S H24S 109.5 . .
H22S C21S H24S 109.5 . .
C20S N11S N10S 50.8(16) . .
C28 O32 C53 114.5(13) . .
C28 O32 C53A 114.5(7) . .
O32 C53A H53D 109.5 . .
O32 C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
O32 C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
O32 C53 H53A 109.5 . .
O32 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O32 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C31 2.051(5) .
Cu1 C1 2.061(5) .
Cu1 N12 2.126(4) .
Cu1 N3 2.136(4) .
Cu1 Cu3 2.4902(8) .
Cu1 Cu2 2.4978(8) .
Cu2 C1 2.027(5) .
Cu2 C16 2.036(5) .
Cu2 N4 2.130(4) .
Cu2 N7 2.141(4) .
Cu2 Cu3 2.5092(8) .
Cu3 C31 2.019(5) .
Cu3 C16 2.023(5) .
Cu3 N11 2.135(4) .
Cu3 N8 2.135(4) .
O51 C36 1.369(6) .
O51 C54 1.436(7) .
O13 C12 1.376(5) .
O13 C48 1.435(6) .
N10 C31 1.356(6) .
N10 C33 1.386(7) .
N10 C40 1.461(6) .
N5 C16 1.360(6) .
N5 C18 1.373(7) .
N5 C19 1.457(7) .
N9 C31 1.337(6) .
N9 C32 1.384(6) .
N9 C34 1.453(6) .
N7 C24 1.321(7) .
N7 C20 1.357(6) .
N12 C45 1.340(6) .
N12 C41 1.341(7) .
O52 C37 1.350(6) .
O52 C55 1.446(7) .
N11 C39 1.342(6) .
N11 C35 1.350(6) .
N4 C15 1.325(6) .
N4 C11 1.358(6) .
N8 C30 1.326(7) .
N8 C26 1.344(6) .
N6 C16 1.346(7) .
N6 C17 1.383(7) .
N6 C25 1.450(7) .
O14 C13 1.352(6) .
O14 C49 1.433(7) .
N3 C9 1.331(6) .
N3 C5 1.343(6) .
O34 C21 1.372(6) .
O34 C51 1.442(8) .
C6 C5 1.373(7) .
C6 O11 1.378(6) .
C6 C7 1.387(7) .
C36 C35 1.378(6) .
C36 C37 1.408(7) .
O31 C27 1.372(7) .
O31 C52 1.461(9) .
C12 C11 1.377(7) .
C12 C13 1.390(7) .
O33 C22 1.343(6) .
O33 C50 1.428(8) .
C20 C21 1.358(8) .
C20 C19 1.516(8) .
C11 C10 1.510(7) .
C41 C42 1.392(7) .
C41 C40 1.513(7) .
C15 C14 1.372(7) .
C15 H15 0.9500 .
C5 C4 1.519(7) .
C24 C23 1.390(7) .
C24 H24 0.9500 .
C26 C27 1.374(8) .
C26 C25 1.502(8) .
C45 C44 1.382(7) .
C45 H45 0.9500 .
C33 C32 1.333(8) .
C33 H33 0.9500 .
C38 C39 1.369(7) .
C38 C37 1.379(7) .
C38 H38 0.9500 .
C8 C9 1.377(7) .
C8 C7 1.390(8) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C35 C34 1.503(6) .
C7 O12 1.341(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C39 H39 0.9500 .
C13 C14 1.372(7) .
C30 C29 1.368(8) .
C30 H30 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C43 O54 1.348(6) .
C43 C44 1.370(8) .
C43 C42 1.400(8) .
C21 C22 1.399(8) .
C22 C23 1.390(7) .
C27 C28 1.384(9) .
C14 H14 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C44 H44 0.9500 .
C32 H32 0.9500 .
C42 O53 1.355(7) .
C23 H23 0.9500 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C29 C28 1.368(9) .
C29 H29 0.9500 .
C17 C18 1.334(9) .
C17 H17 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C18 H18 0.9500 .
C28 O32 1.357(8) .
C57 O54 1.435(8) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C56 O53 1.413(9) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
N1 C1 1.359(6) .
N1 C2 1.379(6) .
N1 C10 1.452(6) .
O11 C46 1.446(6) .
N2 C1 1.349(6) .
N2 C3 1.382(6) .
N2 C4 1.451(6) .
O12 C47 1.419(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C3 C2 1.334(8) .
C3 H3 0.9500 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C2 H2 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N1S C1S 1.238(13) .
C1S C2S 1.511(14) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C2S H1S 0.9800 .
C2S H2S 0.9800 .
C2S H3S 0.9800 .
F5 B2 1.344(11) .
B2 F6A 1.245(13) .
B2 F7A 1.282(15) .
B2 F8A 1.327(12) .
B2 F7B 1.368(17) .
B2 F8B 1.378(14) .
B2 F6B 1.416(17) .
N5S C10S 1.103(15) .
N5S C8S 1.431(17) .
F4 F3 1.10(4) 2_565
F4 B1 1.165(9) .
F4 F2 1.58(3) 2_565
F1 B1 1.727(11) .
C9S C8S 1.50(3) .
C9S H7S 0.9800 .
C9S H8S 0.9800 .
C9S H9S 0.9800 .
B1 F4 1.165(9) 2_565
B1 F3 1.196(14) 2_565
B1 F3 1.196(14) .
B1 F2 1.345(17) .
B1 F2 1.345(17) 2_565
B1 F1 1.727(11) 2_565
C10S C11S 1.59(2) .
C11S H10S 0.9800 .
C11S H11S 0.9800 .
C11S H12S 0.9800 .
N4S C6S 1.135(18) .
C19S C18S 1.754(18) 2_556
C19S C18S 1.754(18) .
C4S C5S 1.26(2) .
C4S C3S 1.386(19) .
C6S C7S 1.47(3) .
C5S N3S 1.14(2) .
C18S N9S 1.28(2) .
C13S C12S 1.82(3) .
C13S H13S 0.9800 .
C13S H15S 0.9800 .
C13S H14S 0.9800 .
C3S N2S 1.152(19) .
B3 F12 1.315(8) .
B3 F11 1.348(8) .
B3 F9 1.361(8) .
B3 F10 1.383(8) .
B4 F16 1.168(17) .
B4 F15 1.231(15) .
B4 F13 1.352(19) .
B4 F14 1.373(14) .
N8S C16S 1.20(3) .
N6S C12S 1.20(2) .
N7S C14S 1.10(3) .
C17S C16S 1.72(3) .
C17S H19S 0.9800 .
C17S H20S 0.9800 .
C17S H21S 0.9800 .
F2 F3 1.01(4) 2_565
F2 F4 1.58(3) 2_565
F3 F2 1.01(4) 2_565
F3 F4 1.10(4) 2_565
C7S H4S 0.9800 .
C7S H5S 0.9800 .
C7S H6S 0.9800 .
C14S C15S 2.47(4) .
C15S H16S 0.9800 .
C15S H17S 0.9800 .
C15S H18S 0.9800 .
C20S N11S 1.21(3) .
C20S N10S 1.26(3) .
C20S C21S 1.33(3) .
N10S N11S 1.60(4) .
C21S H23S 0.9800 .
C21S H22S 0.9800 .
C21S H24S 0.9800 .
O32 C53 1.522(14) .
O32 C53A 1.523(13) .
C53A H53D 0.9800 .
C53A H53E 0.9800 .
C53A H53F 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
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_4
C31 Cu1 Cu2 C1 -174.8(2) . .
N12 Cu1 Cu2 C1 -66.0(2) . .
N3 Cu1 Cu2 C1 64.0(2) . .
Cu3 Cu1 Cu2 C1 180.00(17) . .
C31 Cu1 Cu2 C16 7.7(2) . .
C1 Cu1 Cu2 C16 -177.6(2) . .
N12 Cu1 Cu2 C16 116.4(2) . .
N3 Cu1 Cu2 C16 -113.59(19) . .
Cu3 Cu1 Cu2 C16 2.42(15) . .
C31 Cu1 Cu2 N4 -111.4(2) . .
C1 Cu1 Cu2 N4 63.4(2) . .
N12 Cu1 Cu2 N4 -2.6(2) . .
N3 Cu1 Cu2 N4 127.37(19) . .
Cu3 Cu1 Cu2 N4 -116.61(14) . .
C31 Cu1 Cu2 N7 116.4(2) . .
C1 Cu1 Cu2 N7 -68.8(2) . .
N12 Cu1 Cu2 N7 -134.85(19) . .
N3 Cu1 Cu2 N7 -4.84(19) . .
Cu3 Cu1 Cu2 N7 111.17(14) . .
C31 Cu1 Cu2 Cu3 5.23(14) . .
C1 Cu1 Cu2 Cu3 180.00(17) . .
N12 Cu1 Cu2 Cu3 113.98(14) . .
N3 Cu1 Cu2 Cu3 -116.01(13) . .
C1 Cu1 Cu3 C31 173.8(2) . .
N12 Cu1 Cu3 C31 58.3(2) . .
N3 Cu1 Cu3 C31 -74.4(2) . .
Cu2 Cu1 Cu3 C31 173.81(17) . .
C31 Cu1 Cu3 C16 -176.3(2) . .
C1 Cu1 Cu3 C16 -2.4(2) . .
N12 Cu1 Cu3 C16 -118.0(2) . .
N3 Cu1 Cu3 C16 109.3(2) . .
Cu2 Cu1 Cu3 C16 -2.45(15) . .
C31 Cu1 Cu3 N11 65.4(2) . .
C1 Cu1 Cu3 N11 -120.7(2) . .
N12 Cu1 Cu3 N11 123.70(19) . .
N3 Cu1 Cu3 N11 -9.0(2) . .
Cu2 Cu1 Cu3 N11 -120.75(14) . .
C31 Cu1 Cu3 N8 -63.7(2) . .
C1 Cu1 Cu3 N8 110.1(2) . .
N12 Cu1 Cu3 N8 -5.5(2) . .
N3 Cu1 Cu3 N8 -138.2(2) . .
Cu2 Cu1 Cu3 N8 110.07(15) . .
C31 Cu1 Cu3 Cu2 -173.81(17) . .
C1 Cu1 Cu3 Cu2 0.00(14) . .
N12 Cu1 Cu3 Cu2 -115.55(14) . .
N3 Cu1 Cu3 Cu2 111.78(14) . .
C1 Cu2 Cu3 C31 -5.3(2) . .
C16 Cu2 Cu3 C31 177.5(2) . .
N4 Cu2 Cu3 C31 107.3(2) . .
N7 Cu2 Cu3 C31 -121.9(2) . .
Cu1 Cu2 Cu3 C31 -5.34(15) . .
C1 Cu2 Cu3 C16 177.1(2) . .
N4 Cu2 Cu3 C16 -70.3(2) . .
N7 Cu2 Cu3 C16 60.6(2) . .
Cu1 Cu2 Cu3 C16 177.12(17) . .
C1 Cu2 Cu3 N11 108.7(2) . .
C16 Cu2 Cu3 N11 -68.4(2) . .
N4 Cu2 Cu3 N11 -138.64(19) . .
N7 Cu2 Cu3 N11 -7.8(2) . .
Cu1 Cu2 Cu3 N11 108.74(14) . .
C1 Cu2 Cu3 N8 -121.5(2) . .
C16 Cu2 Cu3 N8 61.3(2) . .
N4 Cu2 Cu3 N8 -8.93(19) . .
N7 Cu2 Cu3 N8 121.91(19) . .
Cu1 Cu2 Cu3 N8 -121.55(14) . .
C1 Cu2 Cu3 Cu1 0.00(14) . .
C16 Cu2 Cu3 Cu1 -177.12(17) . .
N4 Cu2 Cu3 Cu1 112.62(13) . .
N7 Cu2 Cu3 Cu1 -116.54(14) . .
C1 Cu2 N7 C24 40.3(4) . .
C16 Cu2 N7 C24 -153.1(4) . .
N4 Cu2 N7 C24 -53.4(4) . .
Cu1 Cu2 N7 C24 88.9(4) . .
Cu3 Cu2 N7 C24 163.8(3) . .
C1 Cu2 N7 C20 -129.0(4) . .
C16 Cu2 N7 C20 37.6(4) . .
N4 Cu2 N7 C20 137.4(4) . .
Cu1 Cu2 N7 C20 -80.3(4) . .
Cu3 Cu2 N7 C20 -5.4(4) . .
C31 Cu1 N12 C45 -150.9(4) . .
C1 Cu1 N12 C45 44.4(4) . .
N3 Cu1 N12 C45 -49.4(4) . .
Cu3 Cu1 N12 C45 167.2(3) . .
Cu2 Cu1 N12 C45 90.6(4) . .
C31 Cu1 N12 C41 42.6(4) . .
C1 Cu1 N12 C41 -122.1(4) . .
N3 Cu1 N12 C41 144.0(4) . .
Cu3 Cu1 N12 C41 0.7(4) . .
Cu2 Cu1 N12 C41 -75.9(4) . .
C31 Cu3 N11 C39 -159.2(4) . .
C16 Cu3 N11 C39 30.3(4) . .
N8 Cu3 N11 C39 -61.7(4) . .
Cu1 Cu3 N11 C39 154.3(3) . .
Cu2 Cu3 N11 C39 78.4(4) . .
C31 Cu3 N11 C35 28.3(4) . .
C16 Cu3 N11 C35 -142.2(4) . .
N8 Cu3 N11 C35 125.9(4) . .
Cu1 Cu3 N11 C35 -18.2(4) . .
Cu2 Cu3 N11 C35 -94.1(4) . .
C1 Cu2 N4 C15 -155.5(4) . .
C16 Cu2 N4 C15 34.7(4) . .
N7 Cu2 N4 C15 -57.6(4) . .
Cu1 Cu2 N4 C15 158.9(3) . .
Cu3 Cu2 N4 C15 83.1(4) . .
C1 Cu2 N4 C11 29.7(4) . .
C16 Cu2 N4 C11 -140.1(4) . .
N7 Cu2 N4 C11 127.6(4) . .
Cu1 Cu2 N4 C11 -15.9(4) . .
Cu3 Cu2 N4 C11 -91.7(4) . .
C31 Cu3 N8 C30 37.9(4) . .
C16 Cu3 N8 C30 -155.0(4) . .
N11 Cu3 N8 C30 -55.0(4) . .
Cu1 Cu3 N8 C30 84.0(4) . .
Cu2 Cu3 N8 C30 161.2(3) . .
C31 Cu3 N8 C26 -131.0(4) . .
C16 Cu3 N8 C26 36.1(4) . .
N11 Cu3 N8 C26 136.1(4) . .
Cu1 Cu3 N8 C26 -84.9(4) . .
Cu2 Cu3 N8 C26 -7.7(4) . .
C32 N9 C31 N10 -0.3(5) . .
C34 N9 C31 N10 -176.3(4) . .
C32 N9 C31 Cu3 138.1(4) . .
C34 N9 C31 Cu3 -37.8(6) . .
C32 N9 C31 Cu1 -131.7(4) . .
C34 N9 C31 Cu1 52.4(6) . .
C33 N10 C31 N9 -0.3(5) . .
C40 N10 C31 N9 -174.7(4) . .
C33 N10 C31 Cu3 -135.3(4) . .
C40 N10 C31 Cu3 50.3(6) . .
C33 N10 C31 Cu1 138.1(4) . .
C40 N10 C31 Cu1 -36.3(6) . .
C16 Cu3 C31 N9 135.3(6) . .
N11 Cu3 C31 N9 -7.5(4) . .
N8 Cu3 C31 N9 -100.9(4) . .
Cu1 Cu3 C31 N9 122.2(4) . .
Cu2 Cu3 C31 N9 128.0(3) . .
C16 Cu3 C31 N10 -94.4(8) . .
N11 Cu3 C31 N10 122.8(4) . .
N8 Cu3 C31 N10 29.3(4) . .
Cu1 Cu3 C31 N10 -107.5(4) . .
Cu2 Cu3 C31 N10 -101.7(4) . .
C16 Cu3 C31 Cu1 13.1(8) . .
N11 Cu3 C31 Cu1 -129.70(15) . .
N8 Cu3 C31 Cu1 136.85(14) . .
Cu2 Cu3 C31 Cu1 5.80(16) . .
C1 Cu1 C31 N9 -132.1(6) . .
N12 Cu1 C31 N9 111.9(4) . .
N3 Cu1 C31 N9 15.5(4) . .
Cu3 Cu1 C31 N9 -112.1(4) . .
Cu2 Cu1 C31 N9 -117.9(4) . .
C1 Cu1 C31 N10 99.7(7) . .
N12 Cu1 C31 N10 -16.3(4) . .
N3 Cu1 C31 N10 -112.7(4) . .
Cu3 Cu1 C31 N10 119.7(4) . .
Cu2 Cu1 C31 N10 113.9(3) . .
C1 Cu1 C31 Cu3 -20.0(7) . .
N12 Cu1 C31 Cu3 -136.00(15) . .
N3 Cu1 C31 Cu3 127.57(14) . .
Cu2 Cu1 C31 Cu3 -5.80(16) . .
C31 Cu1 N3 C9 35.4(4) . .
C1 Cu1 N3 C9 -153.7(4) . .
N12 Cu1 N3 C9 -57.0(4) . .
Cu3 Cu1 N3 C9 85.8(4) . .
Cu2 Cu1 N3 C9 161.4(3) . .
C31 Cu1 N3 C5 -142.1(4) . .
C1 Cu1 N3 C5 28.9(4) . .
N12 Cu1 N3 C5 125.5(4) . .
Cu3 Cu1 N3 C5 -91.6(4) . .
Cu2 Cu1 N3 C5 -16.1(4) . .
C54 O51 C36 C35 98.6(5) . .
C54 O51 C36 C37 -83.1(6) . .
C48 O13 C12 C11 100.8(5) . .
C48 O13 C12 C13 -81.8(6) . .
C24 N7 C20 C21 -2.4(7) . .
Cu2 N7 C20 C21 167.1(4) . .
C24 N7 C20 C19 179.1(4) . .
Cu2 N7 C20 C19 -11.4(6) . .
C15 N4 C11 C12 0.2(7) . .
Cu2 N4 C11 C12 175.2(4) . .
C15 N4 C11 C10 -177.3(4) . .
Cu2 N4 C11 C10 -2.3(6) . .
O13 C12 C11 N4 174.1(4) . .
C13 C12 C11 N4 -3.4(8) . .
O13 C12 C11 C10 -8.6(7) . .
C13 C12 C11 C10 174.0(5) . .
C45 N12 C41 C42 -4.1(7) . .
Cu1 N12 C41 C42 162.7(4) . .
C45 N12 C41 C40 177.6(4) . .
Cu1 N12 C41 C40 -15.5(6) . .
C11 N4 C15 C14 3.4(8) . .
Cu2 N4 C15 C14 -171.7(4) . .
C9 N3 C5 C6 -1.7(7) . .
Cu1 N3 C5 C6 175.8(3) . .
C9 N3 C5 C4 -179.8(4) . .
Cu1 N3 C5 C4 -2.3(6) . .
O11 C6 C5 N3 -175.4(4) . .
C7 C6 C5 N3 1.9(7) . .
O11 C6 C5 C4 2.7(7) . .
C7 C6 C5 C4 -180.0(4) . .
C20 N7 C24 C23 2.1(8) . .
Cu2 N7 C24 C23 -167.6(4) . .
C30 N8 C26 C27 -2.9(7) . .
Cu3 N8 C26 C27 166.2(4) . .
C30 N8 C26 C25 178.5(5) . .
Cu3 N8 C26 C25 -12.4(6) . .
C41 N12 C45 C44 1.7(7) . .
Cu1 N12 C45 C44 -165.3(4) . .
C31 N10 C33 C32 0.8(6) . .
C40 N10 C33 C32 175.1(5) . .
C5 N3 C9 C8 0.6(7) . .
Cu1 N3 C9 C8 -176.9(4) . .
C7 C8 C9 N3 0.1(7) . .
C39 N11 C35 C36 -1.4(7) . .
Cu3 N11 C35 C36 171.2(4) . .
C39 N11 C35 C34 -178.1(5) . .
Cu3 N11 C35 C34 -5.5(6) . .
O51 C36 C35 N11 175.9(4) . .
C37 C36 C35 N11 -2.5(8) . .
O51 C36 C35 C34 -7.5(7) . .
C37 C36 C35 C34 174.1(5) . .
C5 C6 C7 O12 179.8(4) . .
O11 C6 C7 O12 -2.8(7) . .
C5 C6 C7 C8 -1.1(7) . .
O11 C6 C7 C8 176.3(4) . .
C9 C8 C7 O12 179.2(5) . .
C9 C8 C7 C6 0.1(7) . .
C31 N10 C40 C41 78.7(6) . .
C33 N10 C40 C41 -94.9(6) . .
N12 C41 C40 N10 -42.3(6) . .
C42 C41 C40 N10 139.4(5) . .
C35 N11 C39 C38 3.7(8) . .
Cu3 N11 C39 C38 -169.2(4) . .
C37 C38 C39 N11 -1.9(9) . .
C49 O14 C13 C14 -2.0(8) . .
C49 O14 C13 C12 177.8(5) . .
O13 C12 C13 O14 5.9(7) . .
C11 C12 C13 O14 -176.7(5) . .
O13 C12 C13 C14 -174.2(5) . .
C11 C12 C13 C14 3.1(8) . .
C26 N8 C30 C29 2.2(8) . .
Cu3 N8 C30 C29 -167.2(5) . .
C31 N9 C34 C35 73.2(6) . .
C32 N9 C34 C35 -102.2(5) . .
N11 C35 C34 N9 -43.2(6) . .
C36 C35 C34 N9 140.0(5) . .
N7 C20 C21 O34 -175.0(5) . .
C19 C20 C21 O34 3.5(8) . .
N7 C20 C21 C22 0.7(8) . .
C19 C20 C21 C22 179.2(5) . .
C51 O34 C21 C20 -105.6(6) . .
C51 O34 C21 C22 78.6(7) . .
C50 O33 C22 C23 1.8(8) . .
C50 O33 C22 C21 -179.1(5) . .
C20 C21 C22 O33 -178.1(5) . .
O34 C21 C22 O33 -2.3(8) . .
C20 C21 C22 C23 1.1(8) . .
O34 C21 C22 C23 176.9(5) . .
C52 O31 C27 C26 -107.0(7) . .
C52 O31 C27 C28 77.5(8) . .
N8 C26 C27 O31 -174.9(5) . .
C25 C26 C27 O31 3.7(8) . .
N8 C26 C27 C28 0.7(9) . .
C25 C26 C27 C28 179.3(6) . .
C55 O52 C37 C38 -3.8(8) . .
C55 O52 C37 C36 176.9(5) . .
C39 C38 C37 O52 178.6(5) . .
C39 C38 C37 C36 -2.2(8) . .
O51 C36 C37 O52 5.2(7) . .
C35 C36 C37 O52 -176.5(5) . .
O51 C36 C37 C38 -174.1(5) . .
C35 C36 C37 C38 4.2(8) . .
N4 C15 C14 C13 -3.5(8) . .
O14 C13 C14 C15 179.9(5) . .
C12 C13 C14 C15 0.1(8) . .
O54 C43 C44 C45 177.8(5) . .
C42 C43 C44 C45 -0.9(8) . .
N12 C45 C44 C43 0.8(8) . .
N10 C33 C32 N9 -0.9(6) . .
C31 N9 C32 C33 0.8(6) . .
C34 N9 C32 C33 176.7(4) . .
N12 C41 C42 O53 -174.1(5) . .
C40 C41 C42 O53 4.0(8) . .
N12 C41 C42 C43 4.0(8) . .
C40 C41 C42 C43 -177.8(5) . .
O54 C43 C42 O53 -2.2(8) . .
C44 C43 C42 O53 176.7(5) . .
O54 C43 C42 C41 179.8(5) . .
C44 C43 C42 C41 -1.3(8) . .
N7 C24 C23 C22 -0.3(8) . .
O33 C22 C23 C24 177.8(5) . .
C21 C22 C23 C24 -1.3(8) . .
C16 N5 C19 C20 77.4(6) . .
C18 N5 C19 C20 -97.0(6) . .
N7 C20 C19 N5 -43.6(6) . .
C21 C20 C19 N5 137.8(5) . .
N8 C30 C29 C28 0.5(10) . .
C16 N6 C17 C18 0.3(7) . .
C25 N6 C17 C18 175.1(5) . .
N6 C17 C18 N5 -0.4(7) . .
C16 N5 C18 C17 0.5(7) . .
C19 N5 C18 C17 175.4(5) . .
C30 C29 C28 O32 177.5(7) . .
C30 C29 C28 C27 -2.7(11) . .
O31 C27 C28 O32 -2.5(10) . .
C26 C27 C28 O32 -178.1(6) . .
O31 C27 C28 C29 177.7(6) . .
C26 C27 C28 C29 2.1(10) . .
C5 C6 O11 C46 -97.4(5) . .
C7 C6 O11 C46 85.2(5) . .
C6 C7 O12 C47 -172.5(5) . .
C8 C7 O12 C47 8.5(8) . .
C44 C43 O54 C57 8.4(9) . .
C42 C43 O54 C57 -172.8(5) . .
C41 C42 O53 C56 -119.7(6) . .
C43 C42 O53 C56 62.3(8) . .
C1 N2 C4 C5 80.3(5) . .
C3 N2 C4 C5 -94.1(6) . .
N3 C5 C4 N2 -49.3(6) . .
C6 C5 C4 N2 132.5(5) . .
C1 N2 C3 C2 1.6(6) . .
C4 N2 C3 C2 176.5(4) . .
C3 N2 C1 N1 -1.1(5) . .
C4 N2 C1 N1 -176.2(4) . .
C3 N2 C1 Cu2 -137.6(4) . .
C4 N2 C1 Cu2 47.3(6) . .
C3 N2 C1 Cu1 134.6(4) . .
C4 N2 C1 Cu1 -40.5(5) . .
C2 N1 C1 N2 0.2(5) . .
C10 N1 C1 N2 -174.1(4) . .
C2 N1 C1 Cu2 141.9(3) . .
C10 N1 C1 Cu2 -32.5(6) . .
C2 N1 C1 Cu1 -129.8(4) . .
C10 N1 C1 Cu1 55.9(6) . .
C16 Cu2 C1 N2 -99.7(7) . .
N4 Cu2 C1 N2 119.5(4) . .
N7 Cu2 C1 N2 23.4(4) . .
Cu1 Cu2 C1 N2 -107.9(4) . .
Cu3 Cu2 C1 N2 -107.9(4) . .
C16 Cu2 C1 N1 127.9(6) . .
N4 Cu2 C1 N1 -13.0(4) . .
N7 Cu2 C1 N1 -109.1(4) . .
Cu1 Cu2 C1 N1 119.7(4) . .
Cu3 Cu2 C1 N1 119.7(3) . .
C16 Cu2 C1 Cu1 8.2(7) . .
N4 Cu2 C1 Cu1 -132.66(15) . .
N7 Cu2 C1 Cu1 131.23(14) . .
Cu3 Cu2 C1 Cu1 0.00(16) . .
C31 Cu1 C1 N2 139.5(6) . .
N12 Cu1 C1 N2 -105.1(3) . .
N3 Cu1 C1 N2 -8.7(3) . .
Cu3 Cu1 C1 N2 122.7(3) . .
Cu2 Cu1 C1 N2 122.7(4) . .
C31 Cu1 C1 N1 -94.1(7) . .
N12 Cu1 C1 N1 21.2(4) . .
N3 Cu1 C1 N1 117.7(4) . .
Cu3 Cu1 C1 N1 -111.0(4) . .
Cu2 Cu1 C1 N1 -111.0(4) . .
C31 Cu1 C1 Cu2 16.8(7) . .
N12 Cu1 C1 Cu2 132.16(15) . .
N3 Cu1 C1 Cu2 -131.36(14) . .
Cu3 Cu1 C1 Cu2 0.00(16) . .
C17 N6 C16 N5 0.0(6) . .
C25 N6 C16 N5 -174.9(4) . .
C17 N6 C16 Cu3 136.7(4) . .
C25 N6 C16 Cu3 -38.2(6) . .
C17 N6 C16 Cu2 -133.1(4) . .
C25 N6 C16 Cu2 51.9(7) . .
C18 N5 C16 N6 -0.3(6) . .
C19 N5 C16 N6 -175.3(4) . .
C18 N5 C16 Cu3 -132.8(4) . .
C19 N5 C16 Cu3 52.1(6) . .
C18 N5 C16 Cu2 138.4(4) . .
C19 N5 C16 Cu2 -36.6(6) . .
C31 Cu3 C16 N6 113.3(7) . .
N11 Cu3 C16 N6 -104.5(3) . .
N8 Cu3 C16 N6 -11.1(3) . .
Cu1 Cu3 C16 N6 124.5(3) . .
Cu2 Cu3 C16 N6 121.8(4) . .
C31 Cu3 C16 N5 -118.7(7) . .
N11 Cu3 C16 N5 23.5(4) . .
N8 Cu3 C16 N5 116.8(4) . .
Cu1 Cu3 C16 N5 -107.5(4) . .
Cu2 Cu3 C16 N5 -110.2(5) . .
C31 Cu3 C16 Cu2 -8.5(8) . .
N11 Cu3 C16 Cu2 133.64(14) . .
N8 Cu3 C16 Cu2 -132.97(15) . .
Cu1 Cu3 C16 Cu2 2.69(16) . .
C1 Cu2 C16 N6 -120.7(7) . .
N4 Cu2 C16 N6 19.5(5) . .
N7 Cu2 C16 N6 115.5(4) . .
Cu1 Cu2 C16 N6 -113.7(4) . .
Cu3 Cu2 C16 N6 -111.1(5) . .
C1 Cu2 C16 N5 110.1(7) . .
N4 Cu2 C16 N5 -109.7(4) . .
N7 Cu2 C16 N5 -13.7(4) . .
Cu1 Cu2 C16 N5 117.1(3) . .
Cu3 Cu2 C16 N5 119.7(4) . .
C1 Cu2 C16 Cu3 -9.7(7) . .
N4 Cu2 C16 Cu3 130.58(14) . .
N7 Cu2 C16 Cu3 -133.44(15) . .
Cu1 Cu2 C16 Cu3 -2.66(16) . .
C1 N1 C10 C11 72.8(6) . .
C2 N1 C10 C11 -100.8(5) . .
N4 C11 C10 N1 -47.7(6) . .
C12 C11 C10 N1 134.8(5) . .
C16 N6 C25 C26 75.8(6) . .
C17 N6 C25 C26 -98.4(6) . .
N8 C26 C25 N6 -41.0(6) . .
C27 C26 C25 N6 140.3(5) . .
N2 C3 C2 N1 -1.3(6) . .
C1 N1 C2 C3 0.7(6) . .
C10 N1 C2 C3 175.1(4) . .
F2 F4 B1 F3 179.1(16) 2_565 2_565
F3 F4 B1 F3 180.000(3) 2_565 .
F2 F4 B1 F3 -0.9(16) 2_565 .
F3 F4 B1 F2 0.9(16) 2_565 .
F2 F4 B1 F2 180.000(1) 2_565 .
F3 F4 B1 F2 -179.1(16) 2_565 2_565
F3 F4 B1 F1 -95.4(13) 2_565 .
F2 F4 B1 F1 83.6(6) 2_565 .
F3 F4 B1 F1 84.6(13) 2_565 2_565
F2 F4 B1 F1 -96.4(6) 2_565 2_565
C8S N5S C10S C11S -27(6) . .
C3S C4S C5S N3S 147(11) . .
F4 B1 F2 F3 178.9(18) 2_565 2_565
F4 B1 F2 F3 -1.1(18) . 2_565
F3 B1 F2 F3 180.000(3) . 2_565
F1 B1 F2 F3 89.4(13) . 2_565
F1 B1 F2 F3 -90.6(13) 2_565 2_565
F4 B1 F2 F4 180.000(1) . 2_565
F3 B1 F2 F4 -178.9(18) 2_565 2_565
F3 B1 F2 F4 1.1(18) . 2_565
F1 B1 F2 F4 -89.6(9) . 2_565
F1 B1 F2 F4 90.4(9) 2_565 2_565
F4 B1 F3 F2 -179(2) 2_565 2_565
F4 B1 F3 F2 1(2) . 2_565
F2 B1 F3 F2 180.000(2) . 2_565
F1 B1 F3 F2 -84.9(12) . 2_565
F1 B1 F3 F2 95.1(12) 2_565 2_565
F4 B1 F3 F4 180.000(2) . 2_565
F2 B1 F3 F4 -1(2) . 2_565
F2 B1 F3 F4 179(2) 2_565 2_565
F1 B1 F3 F4 93.8(14) . 2_565
F1 B1 F3 F4 -86.2(14) 2_565 2_565
C21S C20S N10S N11S -172(4) . .
C21S C20S N11S N10S 171(4) . .
C29 C28 O32 C53 25.4(17) . .
C27 C28 O32 C53 -154.3(13) . .
C29 C28 O32 C53A -10.8(17) . .
C27 C28 O32 C53A 169.4(15) . .
