#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316589.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_4316589
loop_
_publ_author_name
'M. Isabel Ortiz'
'M. Laura Soriano'
'M. Pilar Carranza'
'Félix A. Jalón'
'Jonathan W. Steed'
'Kurt Mereiter'
'Ana M. Rodríguez'
'David Quiñonero'
'Pere M. Deyà'
'Blanca R. Manzano'
_publ_contact_author
;                                                                               
     'Manzano, BR.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Universidad de Castilla-La Mancha
      Facultad de Quimicas
      Avda. C.J. Cela, 10
      13071-Ciudad Real
      Spain
;
_publ_contact_author_email       blanca.manzano@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand
 Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8828
_journal_page_last               8847
_journal_paper_doi               10.1021/ic1009913
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C56 H68 Cu4 N28, 4(B F4)'
_chemical_formula_sum            'C56 H68 B4 Cu4 F16 N28'
_chemical_formula_weight         1734.78
_chemical_name_common            '921 I-119 [Cu4(a-bpz*pm)4](BF4)4.solv'
_chemical_name_systematic
; 
[Cu4(a-bpz*pm)4](BF4)4.solv
;
_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                94.910(1)
_cell_angle_beta                 100.478(1)
_cell_angle_gamma                118.410(1)
_cell_formula_units_Z            2
_cell_length_a                   15.4109(8)
_cell_length_b                   15.8760(8)
_cell_length_c                   20.2866(10)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.26
_cell_volume                     4207.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43584
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         14749
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0930P)²+1.1584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                11959
_reflns_number_total             14749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009913_si_002_3.cif
_cod_data_source_block           6sqz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316589
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 0.08843(3) 0.49069(3) 0.189712(18) 0.03866(12) Uani 1 1 d . . .
Cu2 Cu 0.48549(3) 0.48267(3) 0.192860(18) 0.03824(12) Uani 1 1 d . . .
Cu3 Cu 0.73037(3) 0.92831(3) 0.268858(19) 0.03862(12) Uani 1 1 d . . .
Cu4 Cu 0.33529(3) 0.93617(3) 0.273340(18) 0.03538(11) Uani 1 1 d . . .
N11 N 0.01301(18) 0.44072(18) 0.09260(12) 0.0368(5) Uani 1 1 d . . .
N12 N 0.05575(18) 0.40499(19) 0.05221(12) 0.0391(6) Uani 1 1 d . . .
N13 N 0.18970(18) 0.46679(18) 0.14694(12) 0.0380(6) Uani 1 1 d . . .
N14 N 0.34305(17) 0.46417(18) 0.14844(12) 0.0378(6) Uani 1 1 d . . .
N15 N 0.37279(18) 0.40287(19) 0.05418(12) 0.0402(6) Uani 1 1 d . . .
N16 N 0.46841(18) 0.43611(18) 0.09575(12) 0.0373(5) Uani 1 1 d . . .
N17 N 0.3212(2) 0.5318(3) 0.24379(14) 0.0567(8) Uani 1 1 d D . .
H17A H 0.3787(12) 0.546(2) 0.2649(16) 0.068 Uiso 1 1 d D . .
H17B H 0.291(2) 0.554(3) 0.2619(16) 0.068 Uiso 1 1 d D . .
C11 C -0.1503(3) 0.4316(3) 0.0857(2) 0.0583(9) Uani 1 1 d . . .
H11H H -0.1104 0.4855 0.1254 0.087 Uiso 1 1 calc R . .
H11I H -0.2001 0.3742 0.0998 0.087 Uiso 1 1 calc R . .
H11J H -0.1862 0.4511 0.0508 0.087 Uiso 1 1 calc R . .
C12 C -0.0814(2) 0.4074(2) 0.05721(16) 0.0397(7) Uani 1 1 d . . .
C13 C -0.1016(2) 0.3489(3) -0.00503(16) 0.0485(8) Uani 1 1 d . . .
H13A H -0.1647 0.3154 -0.0389 0.058 Uiso 1 1 calc R . .
C14 C -0.0151(2) 0.3486(3) -0.00833(16) 0.0495(8) Uani 1 1 d . . .
C15 C 0.0021(3) 0.2946(4) -0.0641(2) 0.0837(15) Uani 1 1 d . . .
H15A H 0.0634 0.3400 -0.0773 0.126 Uiso 1 1 calc R . .
H15B H -0.0569 0.2663 -0.1037 0.126 Uiso 1 1 calc R . .
H15C H 0.0112 0.2424 -0.0476 0.126 Uiso 1 1 calc R . .
C16 C 0.1551(2) 0.4249(2) 0.08068(14) 0.0361(6) Uani 1 1 d . . .
C17 C 0.2126(2) 0.4053(2) 0.04378(15) 0.0424(7) Uani 1 1 d . . .
H17C H 0.1895 0.3810 -0.0042 0.051 Uiso 1 1 calc R . .
C18 C 0.3066(2) 0.4236(2) 0.08169(15) 0.0375(6) Uani 1 1 d . . .
C19 C 0.2844(2) 0.4876(2) 0.17774(15) 0.0406(7) Uani 1 1 d . . .
C110 C 0.2680(3) 0.3026(4) -0.0658(2) 0.0793(14) Uani 1 1 d . . .
H11A H 0.2815 0.2753 -0.1053 0.119 Uiso 1 1 calc R . .
H11B H 0.2486 0.3508 -0.0782 0.119 Uiso 1 1 calc R . .
H11C H 0.2123 0.2500 -0.0518 0.119 Uiso 1 1 calc R . .
C111 C 0.3618(3) 0.3510(3) -0.00789(16) 0.0474(8) Uani 1 1 d . . .
C112 C 0.4507(3) 0.3514(3) -0.00406(16) 0.0485(8) Uani 1 1 d . . .
H11D H 0.4660 0.3204 -0.0386 0.058 Uiso 1 1 calc R . .
C113 C 0.5156(2) 0.4058(2) 0.06012(16) 0.0416(7) Uani 1 1 d . . .
C114 C 0.6212(3) 0.4292(3) 0.0900(2) 0.0637(10) Uani 1 1 d . . .
H11E H 0.6517 0.4814 0.1307 0.095 Uiso 1 1 calc R . .
H11F H 0.6613 0.4509 0.0562 0.095 Uiso 1 1 calc R . .
H11G H 0.6207 0.3709 0.1028 0.095 Uiso 1 1 calc R . .
N21 N 0.5266(2) 0.44182(17) 0.27776(13) 0.0431(6) Uani 1 1 d . . .
N22 N 0.58196(19) 0.51694(16) 0.33438(12) 0.0393(6) Uani 1 1 d . . .
N23 N 0.57226(17) 0.61552(16) 0.26061(12) 0.0325(5) Uani 1 1 d . . .
N24 N 0.66730(17) 0.78853(16) 0.28994(12) 0.0316(5) Uani 1 1 d . . .
N25 N 0.77916(18) 0.87319(17) 0.39418(12) 0.0378(6) Uani 1 1 d . . .
N26 N 0.80955(19) 0.95332(17) 0.36357(13) 0.0405(6) Uani 1 1 d . . .
N27 N 0.5577(2) 0.70843(19) 0.18418(13) 0.0446(6) Uani 1 1 d D . .
H27A H 0.513(2) 0.6562(11) 0.1596(14) 0.054 Uiso 1 1 d D . .
H27B H 0.563(2) 0.7590(13) 0.1733(16) 0.054 Uiso 1 1 d D . .
C21 C 0.4421(4) 0.2636(3) 0.2524(2) 0.0787(13) Uani 1 1 d . . .
H21A H 0.4279 0.2738 0.2056 0.118 Uiso 1 1 calc R . .
H21B H 0.3776 0.2239 0.2643 0.118 Uiso 1 1 calc R . .
H21C H 0.4815 0.2299 0.2556 0.118 Uiso 1 1 calc R . .
C22 C 0.5023(3) 0.3607(2) 0.30097(19) 0.0557(9) Uani 1 1 d . . .
C23 C 0.5398(3) 0.3812(2) 0.3716(2) 0.0662(11) Uani 1 1 d . . .
H23A H 0.5329 0.3346 0.3997 0.079 Uiso 1 1 calc R . .
C24 C 0.5886(3) 0.4804(2) 0.39350(18) 0.0501(8) Uani 1 1 d . . .
C25 C 0.6354(3) 0.5394(3) 0.46449(18) 0.0637(11) Uani 1 1 d . . .
H25A H 0.6100 0.5849 0.4706 0.096 Uiso 1 1 calc R . .
H25B H 0.7098 0.5764 0.4723 0.096 Uiso 1 1 calc R . .
H25C H 0.6173 0.4959 0.4972 0.096 Uiso 1 1 calc R . .
C26 C 0.6159(2) 0.6121(2) 0.32287(15) 0.0344(6) Uani 1 1 d . . .
C27 C 0.6884(2) 0.6948(2) 0.37110(15) 0.0364(6) Uani 1 1 d . . .
H27C H 0.7211 0.6915 0.4145 0.044 Uiso 1 1 calc R . .
C28 C 0.7096(2) 0.7821(2) 0.35151(14) 0.0327(6) Uani 1 1 d . . .
C29 C 0.6003(2) 0.7042(2) 0.24616(14) 0.0334(6) Uani 1 1 d . . .
C210 C 0.7998(4) 0.8344(3) 0.51344(19) 0.0722(12) Uani 1 1 d . . .
H21D H 0.7261 0.7890 0.5030 0.108 Uiso 1 1 calc R . .
H21E H 0.8234 0.8725 0.5601 0.108 Uiso 1 1 calc R . .
H21F H 0.8352 0.7975 0.5097 0.108 Uiso 1 1 calc R . .
C211 C 0.8218(3) 0.9016(2) 0.46435(17) 0.0489(8) Uani 1 1 d . . .
C212 C 0.8815(3) 1.0006(2) 0.47560(19) 0.0601(10) Uani 1 1 d . . .
H21G H 0.9222 1.0424 0.5187 0.072 Uiso 1 1 calc R . .
C213 C 0.8726(3) 1.0299(2) 0.41370(19) 0.0526(9) Uani 1 1 d . . .
C214 C 0.9217(4) 1.1296(3) 0.3972(2) 0.0749(13) Uani 1 1 d . . .
H21H H 0.9439 1.1270 0.3551 0.112 Uiso 1 1 calc R . .
H21I H 0.9809 1.1747 0.4349 0.112 Uiso 1 1 calc R . .
H21J H 0.8725 1.1526 0.3907 0.112 Uiso 1 1 calc R . .
N31 N 0.76379(18) 0.98137(18) 0.18710(13) 0.0375(6) Uani 1 1 d . . .
N32 N 0.70969(17) 1.02487(16) 0.16033(12) 0.0324(5) Uani 1 1 d . . .
N33 N 0.62265(16) 0.97133(16) 0.24227(11) 0.0298(5) Uani 1 1 d . . .
N34 N 0.46930(17) 0.97324(16) 0.24330(11) 0.0297(5) Uani 1 1 d . . .
N35 N 0.39574(17) 1.02829(16) 0.16281(11) 0.0305(5) Uani 1 1 d . . .
N36 N 0.31345(18) 0.98834(17) 0.19140(12) 0.0345(5) Uani 1 1 d . . .
N37 N 0.5342(2) 0.9093(2) 0.32209(14) 0.0437(6) Uani 1 1 d D . .
H37A H 0.5688(16) 0.8837(18) 0.3322(17) 0.052 Uiso 1 1 d D . .
H37B H 0.4827(17) 0.892(2) 0.3362(17) 0.052 Uiso 1 1 d D . .
C31 C 0.9079(3) 0.9644(3) 0.1707(3) 0.0719(12) Uani 1 1 d . . .
H31A H 0.8823 0.9143 0.1983 0.108 Uiso 1 1 calc R . .
H31B H 0.9743 1.0192 0.1968 0.108 Uiso 1 1 calc R . .
H31C H 0.9155 0.9364 0.1286 0.108 Uiso 1 1 calc R . .
C32 C 0.8344(2) 1.0000(2) 0.15295(19) 0.0478(8) Uani 1 1 d . . .
C33 C 0.8282(2) 1.0559(2) 0.10535(19) 0.0483(8) Uani 1 1 d . . .
H33A H 0.8711 1.0791 0.0752 0.058 Uiso 1 1 calc R . .
C34 C 0.7492(2) 1.0717(2) 0.10956(16) 0.0401(7) Uani 1 1 d . . .
C35 C 0.7143(3) 1.1309(3) 0.0720(2) 0.0569(9) Uani 1 1 d . . .
H35A H 0.7623 1.1664 0.0453 0.085 Uiso 1 1 calc R . .
H35B H 0.7109 1.1777 0.1048 0.085 Uiso 1 1 calc R . .
H35C H 0.6465 1.0877 0.0412 0.085 Uiso 1 1 calc R . .
C36 C 0.62727(19) 1.01186(18) 0.18694(13) 0.0285(5) Uani 1 1 d . . .
C37 C 0.5569(2) 1.03657(19) 0.15751(14) 0.0304(6) Uani 1 1 d . . .
H37C H 0.5625 1.0668 0.1189 0.037 Uiso 1 1 calc R . .
C38 C 0.47718(19) 1.01419(18) 0.18825(13) 0.0278(5) Uani 1 1 d . . .
C39 C 0.5416(2) 0.9517(2) 0.26745(14) 0.0327(6) Uani 1 1 d . . .
C310 C 0.4488(3) 1.1266(3) 0.0695(2) 0.0569(9) Uani 1 1 d . . .
H31D H 0.5153 1.1734 0.1006 0.085 Uiso 1 1 calc R . .
H31E H 0.4228 1.1618 0.0423 0.085 Uiso 1 1 calc R . .
H31F H 0.4562 1.0805 0.0389 0.085 Uiso 1 1 calc R . .
C311 C 0.3758(2) 1.0719(2) 0.11009(15) 0.0378(7) Uani 1 1 d . . .
C312 C 0.2802(3) 1.0577(2) 0.10638(17) 0.0452(7) Uani 1 1 d . . .
H31G H 0.2445 1.0788 0.0751 0.054 Uiso 1 1 calc R . .
C313 C 0.2449(2) 1.0064(2) 0.15711(18) 0.0439(7) Uani 1 1 d . . .
C314 C 0.1462(3) 0.9733(3) 0.1753(2) 0.0691(12) Uani 1 1 d . . .
H31H H 0.1303 0.9167 0.1972 0.104 Uiso 1 1 calc R . .
H31I H 0.0921 0.9548 0.1337 0.104 Uiso 1 1 calc R . .
H31J H 0.1510 1.0264 0.2070 0.104 Uiso 1 1 calc R . .
N41 N 0.3306(2) 0.96023(17) 0.36973(12) 0.0384(6) Uani 1 1 d . . .
N42 N 0.29001(19) 0.87799(16) 0.39760(12) 0.0350(5) Uani 1 1 d . . .
N43 N 0.26345(17) 0.79499(16) 0.29118(11) 0.0302(5) Uani 1 1 d . . .
N44 N 0.16604(17) 0.62191(16) 0.25858(11) 0.0329(5) Uani 1 1 d . . .
N45 N 0.0923(2) 0.52204(16) 0.33098(13) 0.0403(6) Uani 1 1 d . . .
N46 N 0.0439(2) 0.44841(17) 0.27341(13) 0.0430(6) Uani 1 1 d . . .
N47 N 0.2391(2) 0.7165(2) 0.18367(13) 0.0443(6) Uani 1 1 d D . .
H47A H 0.278(2) 0.7698(15) 0.1758(17) 0.053 Uiso 1 1 d D . .
H47B H 0.225(3) 0.6669(15) 0.1604(19) 0.053 Uiso 1 1 d D . .
C41 C 0.4230(4) 1.1370(2) 0.4087(2) 0.0771(14) Uani 1 1 d . . .
H41A H 0.4900 1.1757 0.4413 0.116 Uiso 1 1 calc R . .
H41B H 0.3808 1.1663 0.4146 0.116 Uiso 1 1 calc R . .
H41C H 0.4315 1.1356 0.3620 0.116 Uiso 1 1 calc R . .
C42 C 0.3720(3) 1.0349(2) 0.42120(17) 0.0505(8) Uani 1 1 d . . .
C43 C 0.3597(3) 1.0027(2) 0.48281(17) 0.0622(11) Uani 1 1 d . . .
H43A H 0.3827 1.0427 0.5269 0.075 Uiso 1 1 calc R . .
C44 C 0.3084(3) 0.9033(2) 0.46744(16) 0.0490(8) Uani 1 1 d . . .
C45 C 0.2822(4) 0.8338(3) 0.51535(18) 0.0729(13) Uani 1 1 d . . .
H45A H 0.3077 0.7890 0.5068 0.109 Uiso 1 1 calc R . .
H45B H 0.2079 0.7963 0.5081 0.109 Uiso 1 1 calc R . .
H45C H 0.3136 0.8704 0.5626 0.109 Uiso 1 1 calc R . .
C46 C 0.2441(2) 0.78728(19) 0.35271(14) 0.0319(6) Uani 1 1 d . . .
C47 C 0.1849(2) 0.6997(2) 0.37063(15) 0.0382(7) Uani 1 1 d . . .
H47C H 0.1698 0.6960 0.4140 0.046 Uiso 1 1 calc R . .
C48 C 0.1492(2) 0.6173(2) 0.32092(14) 0.0351(6) Uani 1 1 d . . .
C49 C 0.2227(2) 0.7113(2) 0.24567(14) 0.0310(6) Uani 1 1 d . . .
C410 C 0.1273(4) 0.5420(3) 0.46062(19) 0.0702(12) Uani 1 1 d . . .
H41D H 0.1995 0.5880 0.4649 0.105 Uiso 1 1 calc R . .
H41E H 0.1214 0.4974 0.4923 0.105 Uiso 1 1 calc R . .
H41F H 0.0934 0.5782 0.4716 0.105 Uiso 1 1 calc R . .
C411 C 0.0780(3) 0.4847(2) 0.38910(18) 0.0528(9) Uani 1 1 d . . .
C412 C 0.0151(3) 0.3859(2) 0.36669(19) 0.0628(11) Uani 1 1 d . . .
H41G H -0.0116 0.3392 0.3944 0.075 Uiso 1 1 calc R . .
C413 C -0.0026(3) 0.3666(2) 0.29527(19) 0.0567(9) Uani 1 1 d . . .
C414 C -0.0641(4) 0.2711(3) 0.2452(2) 0.0764(13) Uani 1 1 d . . .
H41I H -0.0660 0.2832 0.1985 0.115 Uiso 1 1 calc R . .
H41J H -0.1338 0.2372 0.2508 0.115 Uiso 1 1 calc R . .
H41K H -0.0328 0.2306 0.2534 0.115 Uiso 1 1 calc R . .
B1 B 0.3980(2) 0.7650(2) 0.06861(16) 0.0329(7) Uani 1 1 d . . .
F11 F 0.37789(15) 0.75470(14) -0.00115(9) 0.0501(5) Uani 1 1 d . . .
F12 F 0.50412(13) 0.81522(13) 0.09601(10) 0.0500(5) Uani 1 1 d . . .
F13 F 0.35687(14) 0.81771(13) 0.09454(10) 0.0490(4) Uani 1 1 d . . .
F14 F 0.35605(16) 0.67353(13) 0.08616(10) 0.0544(5) Uani 1 1 d . . .
B2 B 0.4462(4) 0.6955(3) 0.4069(2) 0.0565(10) Uani 1 1 d . . .
F21 F 0.4080(4) 0.6830(3) 0.46256(19) 0.0775(12) Uani 0.641(4) 1 d P A 1
F22 F 0.3888(3) 0.7012(3) 0.35113(18) 0.0715(11) Uani 0.641(4) 1 d P A 1
F23 F 0.5482(3) 0.7769(2) 0.42180(17) 0.0615(10) Uani 0.641(4) 1 d P A 1
F24 F 0.4557(3) 0.6112(3) 0.3861(2) 0.0749(12) Uani 0.641(4) 1 d P A 1
F21' F 0.4762(6) 0.7002(6) 0.3500(4) 0.083(2) Uani 0.359(4) 1 d P A 2
F22' F 0.4886(8) 0.6794(5) 0.4607(4) 0.092(3) Uani 0.359(4) 1 d P A 2
F23' F 0.3379(6) 0.6171(6) 0.3822(4) 0.090(3) Uani 0.359(4) 1 d P A 2
F24' F 0.4324(5) 0.7840(5) 0.4214(3) 0.0687(19) Uani 0.359(4) 1 d P A 2
B3 B 0.9539(13) 0.6834(5) 0.4369(3) 0.118(5) Uani 0.778(7) 1 d PD B 1
F31 F 0.9535(5) 0.6259(5) 0.3823(3) 0.176(3) Uani 0.778(7) 1 d PD B 1
F32 F 0.9423(5) 0.7705(3) 0.4287(2) 0.133(2) Uani 0.778(7) 1 d PD B 1
F33 F 1.0226(3) 0.6815(3) 0.4815(3) 0.1136(18) Uani 0.778(7) 1 d PD B 1
F34 F 0.8491(6) 0.6116(5) 0.3972(5) 0.218(4) Uani 0.778(7) 1 d PD B 1
F31' F 0.8845(6) 0.6710(6) 0.4948(6) 0.150 Uiso 0.657(14) 1 d P C 2
F32' F 0.8983(12) 0.6767(12) 0.4540(13) 0.150 Uiso 0.397(14) 1 d P C 2
F33' F 1.0392(9) 0.7725(8) 0.4265(5) 0.150 Uiso 0.446(8) 1 d P D 2
B4 B 1.0936(7) 1.1602(7) 0.0527(6) 0.077(3) Uani 0.598(6) 1 d PD E 1
F41 F 1.2038(4) 1.2186(6) 0.0810(6) 0.157(4) Uani 0.598(6) 1 d PD E 1
F42 F 1.0498(4) 1.2146(4) 0.0730(3) 0.0893(19) Uani 0.598(6) 1 d PD E 1
F43 F 1.0602(5) 1.0807(5) 0.0804(4) 0.112(3) Uani 0.598(6) 1 d PD E 1
F44 F 1.0673(6) 1.1386(6) -0.0173(4) 0.144(3) Uani 0.598(6) 1 d PD E 1
B4' B 1.1258(18) 1.1965(16) 0.1094(15) 0.077(3) Uani 0.20 1 d PD F 2
F41' F 1.1609(19) 1.192(2) 0.0550(18) 0.157(4) Uani 0.20 1 d PD F 2
F42' F 1.0662(13) 1.2351(13) 0.1179(10) 0.0893(19) Uani 0.20 1 d PD F 2
F43' F 1.0829(19) 1.1111(15) 0.1242(12) 0.112(3) Uani 0.20 1 d PD F 2
F44' F 1.1899(17) 1.2711(16) 0.1724(10) 0.144(3) Uani 0.20 1 d PD F 2
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'
B B 0.0013 0.0007 '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
N11 Cu1 N46 130.03(10) . . ?
N11 Cu1 N44 138.09(10) . . ?
N46 Cu1 N44 78.82(9) . . ?
N11 Cu1 N13 78.34(9) . . ?
N46 Cu1 N13 126.98(11) . . ?
N44 Cu1 N13 110.11(9) . . ?
N16 Cu2 N21 132.09(11) . . ?
N16 Cu2 N23 135.37(10) . . ?
N21 Cu2 N23 78.65(9) . . ?
N16 Cu2 N14 78.39(9) . . ?
N21 Cu2 N14 128.00(11) . . ?
N23 Cu2 N14 109.51(9) . . ?
N31 Cu3 N26 134.21(11) . . ?
N31 Cu3 N24 133.80(10) . . ?
N26 Cu3 N24 78.44(9) . . ?
N31 Cu3 N33 78.74(9) . . ?
N26 Cu3 N33 123.53(10) . . ?
N24 Cu3 N33 112.64(9) . . ?
N36 Cu4 N41 136.15(10) . . ?
N36 Cu4 N43 130.84(10) . . ?
N41 Cu4 N43 78.53(9) . . ?
N36 Cu4 N34 78.73(9) . . ?
N41 Cu4 N34 123.72(10) . . ?
N43 Cu4 N34 113.25(9) . . ?
C12 N11 N12 106.0(2) . . ?
C12 N11 Cu1 136.2(2) . . ?
N12 N11 Cu1 114.94(17) . . ?
C14 N12 N11 109.8(2) . . ?
C14 N12 C16 132.9(3) . . ?
N11 N12 C16 117.1(2) . . ?
C16 N13 C19 116.5(2) . . ?
C16 N13 Cu1 115.34(18) . . ?
C19 N13 Cu1 128.13(19) . . ?
C19 N14 C18 116.5(2) . . ?
C19 N14 Cu2 128.55(19) . . ?
C18 N14 Cu2 114.94(19) . . ?
N16 N15 C111 109.9(2) . . ?
N16 N15 C18 117.1(2) . . ?
C111 N15 C18 133.0(3) . . ?
C113 N16 N15 106.4(2) . . ?
C113 N16 Cu2 136.3(2) . . ?
N15 N16 Cu2 115.00(18) . . ?
C19 N17 H17A 121(2) . . ?
C19 N17 H17B 120(2) . . ?
H17A N17 H17B 118(2) . . ?
C12 C11 H11H 109.5 . . ?
C12 C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C12 C11 H11J 109.5 . . ?
H11H C11 H11J 109.5 . . ?
H11I C11 H11J 109.5 . . ?
N11 C12 C13 110.5(3) . . ?
N11 C12 C11 120.6(3) . . ?
C13 C12 C11 128.9(3) . . ?
C14 C13 C12 107.3(3) . . ?
C14 C13 H13A 126.4 . . ?
C12 C13 H13A 126.4 . . ?
C13 C14 N12 106.5(3) . . ?
C13 C14 C15 128.2(3) . . ?
N12 C14 C15 125.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N13 C16 C17 123.2(3) . . ?
N13 C16 N12 113.2(2) . . ?
C17 C16 N12 123.6(3) . . ?
C16 C17 C18 115.3(3) . . ?
C16 C17 H17C 122.3 . . ?
C18 C17 H17C 122.3 . . ?
N14 C18 C17 122.9(3) . . ?
N14 C18 N15 113.4(2) . . ?
C17 C18 N15 123.7(3) . . ?
N14 C19 N17 117.5(3) . . ?
N14 C19 N13 125.1(3) . . ?
N17 C19 N13 117.3(3) . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C111 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 N15 106.3(3) . . ?
C112 C111 C110 128.3(3) . . ?
N15 C111 C110 125.4(3) . . ?
C111 C112 C113 107.4(3) . . ?
C111 C112 H11D 126.3 . . ?
C113 C112 H11D 126.3 . . ?
N16 C113 C112 110.0(3) . . ?
N16 C113 C114 120.6(3) . . ?
C112 C113 C114 129.4(3) . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C22 N21 N22 105.8(3) . . ?
C22 N21 Cu2 138.4(2) . . ?
N22 N21 Cu2 114.39(18) . . ?
N21 N22 C24 110.7(2) . . ?
N21 N22 C26 116.7(2) . . ?
C24 N22 C26 132.4(2) . . ?
C26 N23 C29 117.0(2) . . ?
C26 N23 Cu2 115.33(18) . . ?
C29 N23 Cu2 126.97(19) . . ?
C28 N24 C29 116.7(2) . . ?
C28 N24 Cu3 115.17(18) . . ?
C29 N24 Cu3 127.37(18) . . ?
N26 N25 C211 110.8(2) . . ?
N26 N25 C28 116.6(2) . . ?
C211 N25 C28 132.5(3) . . ?
C213 N26 N25 105.5(3) . . ?
C213 N26 Cu3 137.6(2) . . ?
N25 N26 Cu3 115.20(17) . . ?
C29 N27 H27A 116(2) . . ?
C29 N27 H27B 124(2) . . ?
H27A N27 H27B 118(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 C23 110.7(3) . . ?
N21 C22 C21 120.1(3) . . ?
C23 C22 C21 129.2(3) . . ?
C24 C23 C22 107.9(3) . . ?
C24 C23 H23A 126.1 . . ?
C22 C23 H23A 126.1 . . ?
C23 C24 N22 104.9(3) . . ?
C23 C24 C25 129.5(3) . . ?
N22 C24 C25 125.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N23 C26 C27 123.1(3) . . ?
N23 C26 N22 113.7(2) . . ?
C27 C26 N22 123.2(2) . . ?
C28 C27 C26 115.0(3) . . ?
C28 C27 H27C 122.5 . . ?
C26 C27 H27C 122.5 . . ?
N24 C28 C27 123.6(2) . . ?
N24 C28 N25 113.3(2) . . ?
C27 C28 N25 123.0(2) . . ?
N27 C29 N23 117.5(2) . . ?
N27 C29 N24 118.0(3) . . ?
N23 C29 N24 124.5(2) . . ?
C211 C210 H21D 109.5 . . ?
C211 C210 H21E 109.5 . . ?
H21D C210 H21E 109.5 . . ?
C211 C210 H21F 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
C212 C211 N25 104.8(3) . . ?
C212 C211 C210 130.2(3) . . ?
N25 C211 C210 124.9(3) . . ?
C211 C212 C213 108.4(3) . . ?
C211 C212 H21G 125.8 . . ?
C213 C212 H21G 125.8 . . ?
N26 C213 C212 110.5(3) . . ?
N26 C213 C214 119.1(3) . . ?
C212 C213 C214 130.4(3) . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C32 N31 N32 106.1(2) . . ?
C32 N31 Cu3 138.0(2) . . ?
N32 N31 Cu3 115.13(17) . . ?
C34 N32 N31 110.1(2) . . ?
C34 N32 C36 133.1(2) . . ?
N31 N32 C36 116.8(2) . . ?
C36 N33 C39 116.1(2) . . ?
C36 N33 Cu3 114.99(17) . . ?
C39 N33 Cu3 128.27(18) . . ?
C38 N34 C39 116.7(2) . . ?
C38 N34 Cu4 114.72(17) . . ?
C39 N34 Cu4 128.13(18) . . ?
N36 N35 C311 109.8(2) . . ?
N36 N35 C38 117.2(2) . . ?
C311 N35 C38 132.9(2) . . ?
C313 N36 N35 106.2(2) . . ?
C313 N36 Cu4 138.5(2) . . ?
N35 N36 Cu4 114.90(17) . . ?
C39 N37 H37A 119(2) . . ?
C39 N37 H37B 119(2) . . ?
H37A N37 H37B 118(2) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N31 C32 C33 110.3(3) . . ?
N31 C32 C31 119.7(3) . . ?
C33 C32 C31 130.0(3) . . ?
C34 C33 C32 107.9(3) . . ?
C34 C33 H33A 126.0 . . ?
C32 C33 H33A 126.0 . . ?
C33 C34 N32 105.5(3) . . ?
C33 C34 C35 129.1(3) . . ?
N32 C34 C35 125.3(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N33 C36 C37 123.7(2) . . ?
N33 C36 N32 113.6(2) . . ?
C37 C36 N32 122.8(2) . . ?
C36 C37 C38 115.3(2) . . ?
C36 C37 H37C 122.3 . . ?
C38 C37 H37C 122.3 . . ?
N34 C38 C37 123.0(2) . . ?
N34 C38 N35 113.8(2) . . ?
C37 C38 N35 123.2(2) . . ?
N34 C39 N37 117.5(2) . . ?
N34 C39 N33 125.2(2) . . ?
N37 C39 N33 117.2(2) . . ?
C311 C310 H31D 109.5 . . ?
C311 C310 H31E 109.5 . . ?
H31D C310 H31E 109.5 . . ?
C311 C310 H31F 109.5 . . ?
H31D C310 H31F 109.5 . . ?
H31E C310 H31F 109.5 . . ?
C312 C311 N35 106.0(3) . . ?
C312 C311 C310 128.8(3) . . ?
N35 C311 C310 125.1(3) . . ?
C311 C312 C313 107.1(3) . . ?
C311 C312 H31G 126.4 . . ?
C313 C312 H31G 126.4 . . ?
N36 C313 C312 110.9(3) . . ?
N36 C313 C314 120.1(3) . . ?
C312 C313 C314 129.0(3) . . ?
C313 C314 H31H 109.5 . . ?
C313 C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C314 H31J 109.5 . . ?
H31H C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
C42 N41 N42 105.9(2) . . ?
C42 N41 Cu4 137.7(2) . . ?
N42 N41 Cu4 114.96(17) . . ?
N41 N42 C44 110.5(2) . . ?
N41 N42 C46 117.0(2) . . ?
C44 N42 C46 132.4(2) . . ?
C46 N43 C49 116.6(2) . . ?
C46 N43 Cu4 115.35(17) . . ?
C49 N43 Cu4 127.38(18) . . ?
C48 N44 C49 117.2(2) . . ?
C48 N44 Cu1 115.31(18) . . ?
C49 N44 Cu1 127.13(18) . . ?
C411 N45 N46 111.1(2) . . ?
C411 N45 C48 132.1(3) . . ?
N46 N45 C48 116.8(2) . . ?
C413 N46 N45 105.9(3) . . ?
C413 N46 Cu1 138.2(2) . . ?
N45 N46 Cu1 113.95(18) . . ?
C49 N47 H47A 119(2) . . ?
C49 N47 H47B 116(3) . . ?
H47A N47 H47B 122(3) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N41 C42 C43 110.7(3) . . ?
N41 C42 C41 120.0(3) . . ?
C43 C42 C41 129.3(3) . . ?
C44 C43 C42 107.0(3) . . ?
C44 C43 H43A 126.5 . . ?
C42 C43 H43A 126.5 . . ?
C43 C44 N42 105.9(3) . . ?
C43 C44 C45 128.3(3) . . ?
N42 C44 C45 125.7(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N43 C46 C47 123.8(2) . . ?
N43 C46 N42 113.2(2) . . ?
C47 C46 N42 123.1(2) . . ?
C46 C47 C48 115.2(3) . . ?
C46 C47 H47C 122.4 . . ?
C48 C47 H47C 122.4 . . ?
N44 C48 C47 122.8(3) . . ?
N44 C48 N45 113.8(2) . . ?
C47 C48 N45 123.4(3) . . ?
N47 C49 N43 118.1(2) . . ?
N47 C49 N44 117.6(2) . . ?
N43 C49 N44 124.3(2) . . ?
C411 C410 H41D 109.5 . . ?
C411 C410 H41E 109.5 . . ?
H41D C410 H41E 109.5 . . ?
C411 C410 H41F 109.5 . . ?
H41D C410 H41F 109.5 . . ?
H41E C410 H41F 109.5 . . ?
C412 C411 N45 105.3(3) . . ?
C412 C411 C410 129.1(3) . . ?
N45 C411 C410 125.6(3) . . ?
C411 C412 C413 107.4(3) . . ?
C411 C412 H41G 126.3 . . ?
C413 C412 H41G 126.3 . . ?
N46 C413 C412 110.2(3) . . ?
N46 C413 C414 119.9(3) . . ?
C412 C413 C414 129.8(3) . . ?
C413 C414 H41I 109.5 . . ?
C413 C414 H41J 109.5 . . ?
H41I C414 H41J 109.5 . . ?
C413 C414 H41K 109.5 . . ?
H41I C414 H41K 109.5 . . ?
H41J C414 H41K 109.5 . . ?
F11 B1 F13 109.5(2) . . ?
F11 B1 F14 109.9(2) . . ?
F13 B1 F14 109.8(2) . . ?
F11 B1 F12 108.9(2) . . ?
F13 B1 F12 109.6(2) . . ?
F14 B1 F12 109.1(2) . . ?
F22' B2 F21' 123.8(7) . . ?
F22' B2 F22 171.5(6) . . ?
F21' B2 F22 61.5(4) . . ?
F22' B2 F21 58.0(5) . . ?
F21' B2 F21 174.9(6) . . ?
F22 B2 F21 116.1(5) . . ?
F22' B2 F23 78.9(5) . . ?
F21' B2 F23 72.6(4) . . ?
F22 B2 F23 109.6(4) . . ?
F21 B2 F23 112.4(4) . . ?
F22' B2 F24 72.8(5) . . ?
F21' B2 F24 69.1(4) . . ?
F22 B2 F24 105.1(4) . . ?
F21 B2 F24 108.2(4) . . ?
F23 B2 F24 104.6(4) . . ?
F22' B2 F23' 109.8(7) . . ?
F21' B2 F23' 101.2(5) . . ?
F22 B2 F23' 61.8(4) . . ?
F21 B2 F23' 73.9(4) . . ?
F23 B2 F23' 171.3(5) . . ?
F24 B2 F23' 78.2(4) . . ?
F22' B2 F24' 112.7(5) . . ?
F21' B2 F24' 106.4(5) . . ?
F22 B2 F24' 69.5(4) . . ?
F21 B2 F24' 76.1(4) . . ?
F23 B2 F24' 76.6(3) . . ?
F24 B2 F24' 174.4(4) . . ?
F23' B2 F24' 99.8(5) . . ?
F33 B3 F31 97.8(12) . . ?
F33 B3 F34 135.7(6) . . ?
F31 B3 F34 68.5(6) . . ?
F33 B3 F32 126.2(6) . . ?
F31 B3 F32 121.5(6) . . ?
F34 B3 F32 94.8(10) . . ?
B3 F31 F34 58.9(8) . . ?
B3 F34 F31 52.7(6) . . ?
F43 B4 F44 113.0(8) . . ?
F43 B4 F42 108.6(8) . . ?
F44 B4 F42 107.5(7) . . ?
F43 B4 F41 107.2(8) . . ?
F44 B4 F41 112.2(9) . . ?
F42 B4 F41 108.3(8) . . ?
F43' B4' F41' 109(2) . . ?
F43' B4' F42' 107(2) . . ?
F41' B4' F42' 127(2) . . ?
F43' B4' F44' 110(2) . . ?
F41' B4' F44' 122(2) . . ?
F42' B4' F44' 79.4(17) . . ?
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 N11 1.971(2) . ?
Cu1 N46 1.996(3) . ?
Cu1 N44 2.060(2) . ?
Cu1 N13 2.081(2) . ?
Cu2 N16 1.968(2) . ?
Cu2 N21 1.993(3) . ?
Cu2 N23 2.068(2) . ?
Cu2 N14 2.083(2) . ?
Cu3 N31 1.965(3) . ?
Cu3 N26 1.973(2) . ?
Cu3 N24 2.077(2) . ?
Cu3 N33 2.081(2) . ?
Cu4 N36 1.965(2) . ?
Cu4 N41 1.981(2) . ?
Cu4 N43 2.075(2) . ?
Cu4 N34 2.085(2) . ?
N11 C12 1.317(4) . ?
N11 N12 1.378(3) . ?
N12 C14 1.377(4) . ?
N12 C16 1.402(4) . ?
N13 C16 1.335(4) . ?
N13 C19 1.343(4) . ?
N14 C19 1.336(4) . ?
N14 C18 1.339(4) . ?
N15 N16 1.376(3) . ?
N15 C111 1.380(4) . ?
N15 C18 1.399(4) . ?
N16 C113 1.322(4) . ?
N17 C19 1.339(4) . ?
N17 H17A 0.821(12) . ?
N17 H17B 0.821(12) . ?
C11 C12 1.478(5) . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C11 H11J 0.9800 . ?
C12 C13 1.391(4) . ?
C13 C14 1.349(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.498(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.381(4) . ?
C17 C18 1.388(4) . ?
C17 H17C 0.9500 . ?
C110 C111 1.494(5) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.354(5) . ?
C112 C113 1.398(5) . ?
C112 H11D 0.9500 . ?
C113 C114 1.476(5) . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
N21 C22 1.315(4) . ?
N21 N22 1.382(3) . ?
N22 C24 1.385(4) . ?
N22 C26 1.401(4) . ?
N23 C26 1.337(4) . ?
N23 C29 1.339(4) . ?
N24 C28 1.336(4) . ?
N24 C29 1.340(4) . ?
N25 N26 1.378(3) . ?
N25 C211 1.389(4) . ?
N25 C28 1.401(4) . ?
N26 C213 1.327(4) . ?
N27 C29 1.331(4) . ?
N27 H27A 0.821(12) . ?
N27 H27B 0.821(12) . ?
C21 C22 1.501(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.391(5) . ?
C23 C24 1.369(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.490(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.384(4) . ?
C27 C28 1.377(4) . ?
C27 H27C 0.9500 . ?
C210 C211 1.484(5) . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C211 C212 1.363(5) . ?
C212 C213 1.382(5) . ?
C212 H21G 0.9500 . ?
C213 C214 1.495(5) . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
N31 C32 1.324(4) . ?
N31 N32 1.384(3) . ?
N32 C34 1.383(4) . ?
N32 C36 1.402(3) . ?
N33 C36 1.337(3) . ?
N33 C39 1.344(4) . ?
N34 C38 1.335(3) . ?
N34 C39 1.338(4) . ?
N35 N36 1.383(3) . ?
N35 C311 1.389(4) . ?
N35 C38 1.394(3) . ?
N36 C313 1.318(4) . ?
N37 C39 1.340(4) . ?
N37 H37A 0.821(12) . ?
N37 H37B 0.821(12) . ?
C31 C32 1.494(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(5) . ?
C33 C34 1.369(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.487(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.377(4) . ?
C37 C38 1.387(4) . ?
C37 H37C 0.9500 . ?
C310 C311 1.492(4) . ?
C310 H31D 0.9800 . ?
C310 H31E 0.9800 . ?
C310 H31F 0.9800 . ?
C311 C312 1.366(4) . ?
C312 C313 1.394(5) . ?
C312 H31G 0.9500 . ?
C313 C314 1.485(5) . ?
C314 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
N41 C42 1.315(4) . ?
N41 N42 1.376(3) . ?
N42 C44 1.378(4) . ?
N42 C46 1.405(3) . ?
N43 C46 1.337(3) . ?
N43 C49 1.340(3) . ?
N44 C48 1.337(4) . ?
N44 C49 1.347(4) . ?
N45 C411 1.371(4) . ?
N45 N46 1.381(3) . ?
N45 C48 1.398(4) . ?
N46 C413 1.314(4) . ?
N47 C49 1.329(4) . ?
N47 H47A 0.821(12) . ?
N47 H47B 0.79(3) . ?
C41 C42 1.496(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.401(5) . ?
C43 C44 1.360(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.493(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.378(4) . ?
C47 C48 1.384(4) . ?
C47 H47C 0.9500 . ?
C410 C411 1.492(5) . ?
C410 H41D 0.9800 . ?
C410 H41E 0.9800 . ?
C410 H41F 0.9800 . ?
C411 C412 1.369(5) . ?
C412 C413 1.403(5) . ?
C412 H41G 0.9500 . ?
C413 C414 1.499(5) . ?
C414 H41I 0.9800 . ?
C414 H41J 0.9800 . ?
C414 H41K 0.9800 . ?
B1 F11 1.371(4) . ?
B1 F13 1.390(4) . ?
B1 F14 1.390(4) . ?
B1 F12 1.404(4) . ?
B2 F22' 1.276(8) . ?
B2 F21' 1.315(8) . ?
B2 F22 1.342(6) . ?
B2 F21 1.353(6) . ?
B2 F23 1.435(6) . ?
B2 F24 1.450(6) . ?
B2 F23' 1.483(9) . ?
B2 F24' 1.532(8) . ?
B3 F33 1.276(14) . ?
B3 F31 1.370(11) . ?
B3 F34 1.474(15) . ?
B3 F32 1.494(13) . ?
F31 F34 1.602(10) . ?
F31' F32' 0.89(2) . ?
B4 F43 1.334(10) . ?
B4 F44 1.368(12) . ?
B4 F42 1.402(10) . ?
B4 F41 1.460(10) . ?
B4' F43' 1.29(2) . ?
B4' F41' 1.33(3) . ?
B4' F42' 1.35(2) . ?
B4' F44' 1.48(3) . ?
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
N46 Cu1 N11 C12 37.1(4) . . . . ?
N44 Cu1 N11 C12 -86.7(3) . . . . ?
N13 Cu1 N11 C12 166.1(3) . . . . ?
N46 Cu1 N11 N12 -120.2(2) . . . . ?
N44 Cu1 N11 N12 116.0(2) . . . . ?
N13 Cu1 N11 N12 8.75(19) . . . . ?
C12 N11 N12 C14 -0.4(3) . . . . ?
Cu1 N11 N12 C14 163.4(2) . . . . ?
C12 N11 N12 C16 -175.7(3) . . . . ?
Cu1 N11 N12 C16 -11.8(3) . . . . ?
N11 Cu1 N13 C16 -4.9(2) . . . . ?
N46 Cu1 N13 C16 126.9(2) . . . . ?
N44 Cu1 N13 C16 -142.1(2) . . . . ?
N11 Cu1 N13 C19 175.6(3) . . . . ?
N46 Cu1 N13 C19 -52.6(3) . . . . ?
N44 Cu1 N13 C19 38.4(3) . . . . ?
N16 Cu2 N14 C19 -174.0(3) . . . . ?
N21 Cu2 N14 C19 51.0(3) . . . . ?
N23 Cu2 N14 C19 -39.7(3) . . . . ?
N16 Cu2 N14 C18 5.8(2) . . . . ?
N21 Cu2 N14 C18 -129.2(2) . . . . ?
N23 Cu2 N14 C18 140.1(2) . . . . ?
C111 N15 N16 C113 0.2(3) . . . . ?
C18 N15 N16 C113 178.2(3) . . . . ?
C111 N15 N16 Cu2 -165.5(2) . . . . ?
C18 N15 N16 Cu2 12.5(3) . . . . ?
N21 Cu2 N16 C113 -38.1(4) . . . . ?
N23 Cu2 N16 C113 84.4(3) . . . . ?
N14 Cu2 N16 C113 -169.5(3) . . . . ?
N21 Cu2 N16 N15 121.8(2) . . . . ?
N23 Cu2 N16 N15 -115.7(2) . . . . ?
N14 Cu2 N16 N15 -9.6(2) . . . . ?
N12 N11 C12 C13 1.2(4) . . . . ?
Cu1 N11 C12 C13 -157.5(3) . . . . ?
N12 N11 C12 C11 179.7(3) . . . . ?
Cu1 N11 C12 C11 21.0(5) . . . . ?
N11 C12 C13 C14 -1.6(4) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C12 C13 C14 N12 1.2(4) . . . . ?
C12 C13 C14 C15 178.3(4) . . . . ?
N11 N12 C14 C13 -0.5(4) . . . . ?
C16 N12 C14 C13 173.8(3) . . . . ?
N11 N12 C14 C15 -177.7(4) . . . . ?
C16 N12 C14 C15 -3.5(7) . . . . ?
C19 N13 C16 C17 -1.7(5) . . . . ?
Cu1 N13 C16 C17 178.8(2) . . . . ?
C19 N13 C16 N12 179.7(3) . . . . ?
Cu1 N13 C16 N12 0.2(3) . . . . ?
C14 N12 C16 N13 -166.5(3) . . . . ?
N11 N12 C16 N13 7.4(4) . . . . ?
C14 N12 C16 C17 14.9(6) . . . . ?
N11 N12 C16 C17 -171.1(3) . . . . ?
N13 C16 C17 C18 5.9(5) . . . . ?
N12 C16 C17 C18 -175.7(3) . . . . ?
C19 N14 C18 C17 -0.5(5) . . . . ?
Cu2 N14 C18 C17 179.6(2) . . . . ?
C19 N14 C18 N15 178.8(3) . . . . ?
Cu2 N14 C18 N15 -1.0(3) . . . . ?
C16 C17 C18 N14 -4.7(5) . . . . ?
C16 C17 C18 N15 176.0(3) . . . . ?
N16 N15 C18 N14 -7.3(4) . . . . ?
C111 N15 C18 N14 170.1(3) . . . . ?
N16 N15 C18 C17 172.1(3) . . . . ?
C111 N15 C18 C17 -10.6(6) . . . . ?
C18 N14 C19 N17 -177.4(3) . . . . ?
Cu2 N14 C19 N17 2.4(5) . . . . ?
C18 N14 C19 N13 5.4(5) . . . . ?
Cu2 N14 C19 N13 -174.8(2) . . . . ?
C16 N13 C19 N14 -4.4(5) . . . . ?
Cu1 N13 C19 N14 175.1(2) . . . . ?
C16 N13 C19 N17 178.4(3) . . . . ?
Cu1 N13 C19 N17 -2.1(5) . . . . ?
N16 N15 C111 C112 0.7(4) . . . . ?
C18 N15 C111 C112 -176.8(3) . . . . ?
N16 N15 C111 C110 179.2(4) . . . . ?
C18 N15 C111 C110 1.7(6) . . . . ?
N15 C111 C112 C113 -1.4(4) . . . . ?
C110 C111 C112 C113 -179.7(4) . . . . ?
N15 N16 C113 C112 -1.1(4) . . . . ?
Cu2 N16 C113 C112 160.0(3) . . . . ?
N15 N16 C113 C114 180.0(3) . . . . ?
Cu2 N16 C113 C114 -18.9(5) . . . . ?
C111 C112 C113 N16 1.6(4) . . . . ?
C111 C112 C113 C114 -179.6(4) . . . . ?
N16 Cu2 N21 C22 -49.5(4) . . . . ?
N23 Cu2 N21 C22 167.7(4) . . . . ?
N14 Cu2 N21 C22 61.7(4) . . . . ?
N16 Cu2 N21 N22 146.45(19) . . . . ?
N23 Cu2 N21 N22 3.6(2) . . . . ?
N14 Cu2 N21 N22 -102.4(2) . . . . ?
C22 N21 N22 C24 -2.0(4) . . . . ?
Cu2 N21 N22 C24 167.1(2) . . . . ?
C22 N21 N22 C26 -179.2(3) . . . . ?
Cu2 N21 N22 C26 -10.1(3) . . . . ?
N16 Cu2 N23 C26 -137.0(2) . . . . ?
N21 Cu2 N23 C26 3.3(2) . . . . ?
N14 Cu2 N23 C26 129.9(2) . . . . ?
N16 Cu2 N23 C29 33.1(3) . . . . ?
N21 Cu2 N23 C29 173.5(3) . . . . ?
N14 Cu2 N23 C29 -60.0(3) . . . . ?
N31 Cu3 N24 C28 139.80(19) . . . . ?
N26 Cu3 N24 C28 -2.4(2) . . . . ?
N33 Cu3 N24 C28 -124.08(19) . . . . ?
N31 Cu3 N24 C29 -30.1(3) . . . . ?
N26 Cu3 N24 C29 -172.2(3) . . . . ?
N33 Cu3 N24 C29 66.1(2) . . . . ?
C211 N25 N26 C213 1.9(4) . . . . ?
C28 N25 N26 C213 178.8(3) . . . . ?
C211 N25 N26 Cu3 -165.8(2) . . . . ?
C28 N25 N26 Cu3 11.0(3) . . . . ?
N31 Cu3 N26 C213 51.2(4) . . . . ?
N24 Cu3 N26 C213 -166.9(4) . . . . ?
N33 Cu3 N26 C213 -57.3(4) . . . . ?
N31 Cu3 N26 N25 -146.51(19) . . . . ?
N24 Cu3 N26 N25 -4.6(2) . . . . ?
N33 Cu3 N26 N25 105.0(2) . . . . ?
N22 N21 C22 C23 0.5(4) . . . . ?
Cu2 N21 C22 C23 -164.4(3) . . . . ?
N22 N21 C22 C21 -179.3(4) . . . . ?
Cu2 N21 C22 C21 15.7(7) . . . . ?
N21 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C24 -179.1(5) . . . . ?
C22 C23 C24 N22 -2.2(5) . . . . ?
C22 C23 C24 C25 175.3(4) . . . . ?
N21 N22 C24 C23 2.6(4) . . . . ?
C26 N22 C24 C23 179.2(4) . . . . ?
N21 N22 C24 C25 -175.0(4) . . . . ?
C26 N22 C24 C25 1.6(6) . . . . ?
C29 N23 C26 C27 -1.2(4) . . . . ?
Cu2 N23 C26 C27 169.9(2) . . . . ?
C29 N23 C26 N22 179.4(3) . . . . ?
Cu2 N23 C26 N22 -9.5(3) . . . . ?
N21 N22 C26 N23 12.9(4) . . . . ?
C24 N22 C26 N23 -163.6(3) . . . . ?
N21 N22 C26 C27 -166.5(3) . . . . ?
C24 N22 C26 C27 17.0(5) . . . . ?
N23 C26 C27 C28 2.8(4) . . . . ?
N22 C26 C27 C28 -177.9(3) . . . . ?
C29 N24 C28 C27 0.5(4) . . . . ?
Cu3 N24 C28 C27 -170.5(2) . . . . ?
C29 N24 C28 N25 179.7(2) . . . . ?
Cu3 N24 C28 N25 8.7(3) . . . . ?
C26 C27 C28 N24 -2.4(4) . . . . ?
C26 C27 C28 N25 178.5(3) . . . . ?
N26 N25 C28 N24 -12.9(4) . . . . ?
C211 N25 C28 N24 163.1(3) . . . . ?
N26 N25 C28 C27 166.3(3) . . . . ?
C211 N25 C28 C27 -17.7(5) . . . . ?
C26 N23 C29 N27 179.6(3) . . . . ?
Cu2 N23 C29 N27 9.7(4) . . . . ?
C26 N23 C29 N24 -1.0(4) . . . . ?
Cu2 N23 C29 N24 -170.9(2) . . . . ?
C28 N24 C29 N27 -179.3(3) . . . . ?
Cu3 N24 C29 N27 -9.6(4) . . . . ?
C28 N24 C29 N23 1.3(4) . . . . ?
Cu3 N24 C29 N23 171.0(2) . . . . ?
N26 N25 C211 C212 -1.9(4) . . . . ?
C28 N25 C211 C212 -178.0(3) . . . . ?
N26 N25 C211 C210 175.8(4) . . . . ?
C28 N25 C211 C210 -0.4(6) . . . . ?
N25 C211 C212 C213 1.1(4) . . . . ?
C210 C211 C212 C213 -176.4(4) . . . . ?
N25 N26 C213 C212 -1.2(4) . . . . ?
Cu3 N26 C213 C212 162.2(3) . . . . ?
N25 N26 C213 C214 178.6(4) . . . . ?
Cu3 N26 C213 C214 -18.0(6) . . . . ?
C211 C212 C213 N26 0.1(5) . . . . ?
C211 C212 C213 C214 -179.7(4) . . . . ?
N26 Cu3 N31 C32 47.9(4) . . . . ?
N24 Cu3 N31 C32 -75.1(4) . . . . ?
N33 Cu3 N31 C32 174.2(4) . . . . ?
N26 Cu3 N31 N32 -120.72(19) . . . . ?
N24 Cu3 N31 N32 116.24(19) . . . . ?
N33 Cu3 N31 N32 5.59(18) . . . . ?
C32 N31 N32 C34 -0.7(3) . . . . ?
Cu3 N31 N32 C34 171.37(19) . . . . ?
C32 N31 N32 C36 177.7(3) . . . . ?
Cu3 N31 N32 C36 -10.2(3) . . . . ?
N31 Cu3 N33 C36 -0.35(18) . . . . ?
N26 Cu3 N33 C36 135.78(18) . . . . ?
N24 Cu3 N33 C36 -133.31(18) . . . . ?
N31 Cu3 N33 C39 169.7(2) . . . . ?
N26 Cu3 N33 C39 -54.2(3) . . . . ?
N24 Cu3 N33 C39 36.7(2) . . . . ?
N36 Cu4 N34 C38 1.76(18) . . . . ?
N41 Cu4 N34 C38 -136.92(18) . . . . ?
N43 Cu4 N34 C38 131.56(18) . . . . ?
N36 Cu4 N34 C39 -170.4(2) . . . . ?
N41 Cu4 N34 C39 51.0(3) . . . . ?
N43 Cu4 N34 C39 -40.6(2) . . . . ?
C311 N35 N36 C313 0.3(3) . . . . ?
C38 N35 N36 C313 -176.7(2) . . . . ?
C311 N35 N36 Cu4 -173.64(19) . . . . ?
C38 N35 N36 Cu4 9.3(3) . . . . ?
N41 Cu4 N36 C313 -49.4(4) . . . . ?
N43 Cu4 N36 C313 71.9(4) . . . . ?
N34 Cu4 N36 C313 -177.0(3) . . . . ?
N41 Cu4 N36 N35 121.76(19) . . . . ?
N43 Cu4 N36 N35 -116.90(19) . . . . ?
N34 Cu4 N36 N35 -5.80(18) . . . . ?
N32 N31 C32 C33 0.9(4) . . . . ?
Cu3 N31 C32 C33 -168.4(3) . . . . ?
N32 N31 C32 C31 178.8(3) . . . . ?
Cu3 N31 C32 C31 9.5(6) . . . . ?
N31 C32 C33 C34 -0.7(4) . . . . ?
C31 C32 C33 C34 -178.3(4) . . . . ?
C32 C33 C34 N32 0.3(4) . . . . ?
C32 C33 C34 C35 176.8(4) . . . . ?
N31 N32 C34 C33 0.3(3) . . . . ?
C36 N32 C34 C33 -177.8(3) . . . . ?
N31 N32 C34 C35 -176.5(3) . . . . ?
C36 N32 C34 C35 5.5(5) . . . . ?
C39 N33 C36 C37 2.4(4) . . . . ?
Cu3 N33 C36 C37 173.7(2) . . . . ?
C39 N33 C36 N32 -176.1(2) . . . . ?
Cu3 N33 C36 N32 -4.8(3) . . . . ?
C34 N32 C36 N33 -172.3(3) . . . . ?
N31 N32 C36 N33 9.8(3) . . . . ?
C34 N32 C36 C37 9.2(5) . . . . ?
N31 N32 C36 C37 -168.7(2) . . . . ?
N33 C36 C37 C38 -1.6(4) . . . . ?
N32 C36 C37 C38 176.8(2) . . . . ?
C39 N34 C38 C37 -1.7(4) . . . . ?
Cu4 N34 C38 C37 -174.7(2) . . . . ?
C39 N34 C38 N35 175.6(2) . . . . ?
Cu4 N34 C38 N35 2.6(3) . . . . ?
C36 C37 C38 N34 1.2(4) . . . . ?
C36 C37 C38 N35 -175.8(2) . . . . ?
N36 N35 C38 N34 -7.7(3) . . . . ?
C311 N35 C38 N34 176.1(3) . . . . ?
N36 N35 C38 C37 169.6(2) . . . . ?
C311 N35 C38 C37 -6.6(5) . . . . ?
C38 N34 C39 N37 -179.1(3) . . . . ?
Cu4 N34 C39 N37 -7.1(4) . . . . ?
C38 N34 C39 N33 2.6(4) . . . . ?
Cu4 N34 C39 N33 174.57(19) . . . . ?
C36 N33 C39 N34 -2.9(4) . . . . ?
Cu3 N33 C39 N34 -172.8(2) . . . . ?
C36 N33 C39 N37 178.7(3) . . . . ?
Cu3 N33 C39 N37 8.8(4) . . . . ?
N36 N35 C311 C312 -0.4(3) . . . . ?
C38 N35 C311 C312 176.0(3) . . . . ?
N36 N35 C311 C310 177.0(3) . . . . ?
C38 N35 C311 C310 -6.6(5) . . . . ?
N35 C311 C312 C313 0.4(4) . . . . ?
C310 C311 C312 C313 -176.9(4) . . . . ?
N35 N36 C313 C312 -0.1(4) . . . . ?
Cu4 N36 C313 C312 171.6(2) . . . . ?
N35 N36 C313 C314 -179.7(3) . . . . ?
Cu4 N36 C313 C314 -8.0(6) . . . . ?
C311 C312 C313 N36 -0.2(4) . . . . ?
C311 C312 C313 C314 179.4(4) . . . . ?
N36 Cu4 N41 C42 -54.5(4) . . . . ?
N43 Cu4 N41 C42 166.8(4) . . . . ?
N34 Cu4 N41 C42 56.3(4) . . . . ?
N36 Cu4 N41 N42 141.61(19) . . . . ?
N43 Cu4 N41 N42 2.9(2) . . . . ?
N34 Cu4 N41 N42 -107.6(2) . . . . ?
C42 N41 N42 C44 -0.8(4) . . . . ?
Cu4 N41 N42 C44 168.0(2) . . . . ?
C42 N41 N42 C46 -177.6(3) . . . . ?
Cu4 N41 N42 C46 -8.8(3) . . . . ?
N36 Cu4 N43 C46 -139.31(19) . . . . ?
N41 Cu4 N43 C46 3.5(2) . . . . ?
N34 Cu4 N43 C46 125.51(19) . . . . ?
N36 Cu4 N43 C49 31.0(3) . . . . ?
N41 Cu4 N43 C49 173.9(2) . . . . ?
N34 Cu4 N43 C49 -64.1(2) . . . . ?
N11 Cu1 N44 C48 138.1(2) . . . . ?
N46 Cu1 N44 C48 -1.5(2) . . . . ?
N13 Cu1 N44 C48 -127.0(2) . . . . ?
N11 Cu1 N44 C49 -34.8(3) . . . . ?
N46 Cu1 N44 C49 -174.4(3) . . . . ?
N13 Cu1 N44 C49 60.1(3) . . . . ?
C411 N45 N46 C413 2.0(4) . . . . ?
C48 N45 N46 C413 179.1(3) . . . . ?
C411 N45 N46 Cu1 -165.2(2) . . . . ?
C48 N45 N46 Cu1 11.9(3) . . . . ?
N11 Cu1 N46 C413 47.6(4) . . . . ?
N44 Cu1 N46 C413 -166.8(4) . . . . ?
N13 Cu1 N46 C413 -60.0(4) . . . . ?
N11 Cu1 N46 N45 -151.06(19) . . . . ?
N44 Cu1 N46 N45 -5.5(2) . . . . ?
N13 Cu1 N46 N45 101.4(2) . . . . ?
N42 N41 C42 C43 0.3(4) . . . . ?
Cu4 N41 C42 C43 -164.5(3) . . . . ?
N42 N41 C42 C41 -179.5(4) . . . . ?
Cu4 N41 C42 C41 15.6(6) . . . . ?
N41 C42 C43 C44 0.3(5) . . . . ?
C41 C42 C43 C44 -179.9(5) . . . . ?
C42 C43 C44 N42 -0.7(5) . . . . ?
C42 C43 C44 C45 175.6(4) . . . . ?
N41 N42 C44 C43 1.0(4) . . . . ?
C46 N42 C44 C43 177.1(3) . . . . ?
N41 N42 C44 C45 -175.5(4) . . . . ?
C46 N42 C44 C45 0.7(6) . . . . ?
C49 N43 C46 C47 -0.7(4) . . . . ?
Cu4 N43 C46 C47 170.7(2) . . . . ?
C49 N43 C46 N42 179.6(2) . . . . ?
Cu4 N43 C46 N42 -9.0(3) . . . . ?
N41 N42 C46 N43 11.7(4) . . . . ?
C44 N42 C46 N43 -164.3(3) . . . . ?
N41 N42 C46 C47 -168.0(3) . . . . ?
C44 N42 C46 C47 16.0(5) . . . . ?
N43 C46 C47 C48 2.8(5) . . . . ?
N42 C46 C47 C48 -177.5(3) . . . . ?
C49 N44 C48 C47 1.8(4) . . . . ?
Cu1 N44 C48 C47 -171.8(2) . . . . ?
C49 N44 C48 N45 -178.3(2) . . . . ?
Cu1 N44 C48 N45 8.1(3) . . . . ?
C46 C47 C48 N44 -3.3(5) . . . . ?
C46 C47 C48 N45 176.7(3) . . . . ?
C411 N45 C48 N44 163.2(3) . . . . ?
N46 N45 C48 N44 -13.2(4) . . . . ?
C411 N45 C48 C47 -16.9(5) . . . . ?
N46 N45 C48 C47 166.8(3) . . . . ?
C46 N43 C49 N47 178.9(3) . . . . ?
Cu4 N43 C49 N47 8.7(4) . . . . ?
C46 N43 C49 N44 -1.1(4) . . . . ?
Cu4 N43 C49 N44 -171.3(2) . . . . ?
C48 N44 C49 N47 -179.5(3) . . . . ?
Cu1 N44 C49 N47 -6.7(4) . . . . ?
C48 N44 C49 N43 0.5(4) . . . . ?
Cu1 N44 C49 N43 173.3(2) . . . . ?
N46 N45 C411 C412 -3.0(4) . . . . ?
C48 N45 C411 C412 -179.4(3) . . . . ?
N46 N45 C411 C410 173.9(4) . . . . ?
C48 N45 C411 C410 -2.6(6) . . . . ?
N45 C411 C412 C413 2.7(5) . . . . ?
C410 C411 C412 C413 -173.9(4) . . . . ?
N45 N46 C413 C412 -0.2(4) . . . . ?
Cu1 N46 C413 C412 162.1(3) . . . . ?
N45 N46 C413 C414 179.5(4) . . . . ?
Cu1 N46 C413 C414 -18.2(6) . . . . ?
C411 C412 C413 N46 -1.6(5) . . . . ?
C411 C412 C413 C414 178.8(5) . . . . ?
F33 B3 F31 F34 136.2(7) . . . . ?
F32 B3 F31 F34 -82.2(13) . . . . ?
F33 B3 F34 F31 -78.8(17) . . . . ?
F32 B3 F34 F31 122.1(6) . . . . ?
