#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507802.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_4507802
loop_
_publ_author_name
'Hollis, Courtney A.'
'Batten, Stuart R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Two-Dimensional and Three-Dimensional Coordination Polymers of
 Hexakis(4-cyanophenyl)[3]radialene: The Role of Stoichiometry and
 Kinetics
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2350
_journal_paper_doi               10.1021/cg400036x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C116 H108 B2 Cu2 F8 N32 O40'
_chemical_formula_weight         2891.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.470(5)
_cell_length_b                   22.051(4)
_cell_length_c                   52.645(10)
_cell_measurement_reflns_used    23961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.16
_cell_volume                     27246(9)
_computing_data_collection       Blu-Ice
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'Australian Synchrotron, Station MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            310511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SADABS
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             11904
_exptl_crystal_size_max          1.8
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         23961
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1680P)²+12.6499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                20159
_reflns_number_total             23961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400036x_si_001.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4507802
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.464162(16) -0.075157(19) 0.136440(7) 0.04529(13) Uani 1 1 d .
C1 C 0.29264(12) -0.00669(13) -0.02442(5) 0.0410(6) Uani 1 1 d .
Cu2 Cu 0.447588(16) -0.273922(18) 0.103418(7) 0.04470(13) Uani 1 1 d .
C2 C 0.24750(13) -0.05062(14) -0.02063(6) 0.0445(7) Uani 1 1 d .
C3 C 0.24403(12) -0.00738(13) -0.04075(6) 0.0422(6) Uani 1 1 d .
C4 C 0.34357(12) 0.01577(13) -0.01664(5) 0.0386(6) Uani 1 1 d .
C5 C 0.22599(13) -0.09795(14) -0.00769(6) 0.0434(6) Uani 1 1 d .
C6 C 0.21457(12) 0.01816(14) -0.06029(6) 0.0445(7) Uani 1 1 d .
C7 C 0.44274(12) 0.14267(13) -0.03456(6) 0.0406(6) Uani 1 1 d .
H7 H 0.4677 0.1707 -0.0266 0.049 Uiso 1 1 calc R
C11 C 0.37615(11) 0.05928(12) -0.03180(5) 0.0368(6) Uani 1 1 d .
C12 C 0.37165(13) 0.05914(13) -0.05847(5) 0.0404(6) Uani 1 1 d .
H12 H 0.3483 0.0298 -0.0666 0.048 Uiso 1 1 calc R
C13 C 0.40110(13) 0.10149(15) -0.07299(6) 0.0449(7) Uani 1 1 d .
H13 H 0.3968 0.1021 -0.0909 0.054 Uiso 1 1 calc R
C14 C 0.43675(12) 0.14269(13) -0.06117(5) 0.0403(6) Uani 1 1 d .
C15 C 0.46719(13) 0.18589(15) -0.07633(6) 0.0463(7) Uani 1 1 d .
N16 N 0.49238(12) 0.21941(13) -0.08830(5) 0.0522(6) Uani 1 1 d .
C18 C 0.41241(12) 0.10217(13) -0.02025(5) 0.0383(6) Uani 1 1 d .
H18 H 0.4158 0.1029 -0.0023 0.046 Uiso 1 1 calc R
C21 C 0.36506(12) -0.00351(12) 0.00871(5) 0.0373(6) Uani 1 1 d .
C22 C 0.42198(12) -0.02018(13) 0.01241(5) 0.0401(6) Uani 1 1 d .
H22 H 0.4474 -0.0203 -0.0016 0.048 Uiso 1 1 calc R
C23 C 0.44173(13) -0.03657(14) 0.03625(6) 0.0445(7) Uani 1 1 d .
H23 H 0.4805 -0.0474 0.0386 0.053 Uiso 1 1 calc R
C24 C 0.40422(12) -0.03690(13) 0.05652(6) 0.0413(6) Uani 1 1 d .
C25 C 0.42395(13) -0.05208(14) 0.08120(6) 0.0449(7) Uani 1 1 d .
N26 N 0.44053(12) -0.06361(13) 0.10127(5) 0.0492(6) Uani 1 1 d .
C27 C 0.34628(12) -0.02032(14) 0.05322(6) 0.0437(6) Uani 1 1 d .
H27 H 0.3207 -0.0206 0.0672 0.052 Uiso 1 1 calc R
C28 C 0.32776(12) -0.00377(14) 0.02938(6) 0.0426(6) Uani 1 1 d .
H28 H 0.2891 0.0076 0.0270 0.051 Uiso 1 1 calc R
C31 C 0.25898(13) -0.12984(14) 0.01168(6) 0.0450(7) Uani 1 1 d .
C32 C 0.31803(12) -0.14008(13) 0.00778(6) 0.0434(6) Uani 1 1 d .
H32 H 0.3359 -0.1260 -0.0073 0.052 Uiso 1 1 calc R
C33 C 0.34987(13) -0.17080(13) 0.02602(6) 0.0439(6) Uani 1 1 d .
H33 H 0.3893 -0.1781 0.0234 0.053 Uiso 1 1 calc R
C34 C 0.32331(13) -0.19076(14) 0.04811(6) 0.0446(7) Uani 1 1 d .
C35 C 0.35675(15) -0.22361(15) 0.06699(6) 0.0495(7) Uani 1 1 d .
N36 N 0.38328(12) -0.24782(13) 0.08169(5) 0.0518(6) Uani 1 1 d .
C37 C 0.26491(15) -0.18280(17) 0.05163(7) 0.0564(8) Uani 1 1 d .
H37 H 0.2467 -0.1990 0.0662 0.068 Uiso 1 1 calc R
C38 C 0.23425(14) -0.15163(16) 0.03402(6) 0.0527(8) Uani 1 1 d .
H38 H 0.1949 -0.1445 0.0370 0.063 Uiso 1 1 calc R
C41 C 0.16725(13) -0.11827(14) -0.01295(6) 0.0466(7) Uani 1 1 d .
C42 C 0.15420(15) -0.18074(16) -0.01376(8) 0.0596(9) Uani 1 1 d .
H42 H 0.1834 -0.2097 -0.0108 0.071 Uiso 1 1 calc R
C43 C 0.09890(16) -0.20034(18) -0.01880(9) 0.0679(10) Uani 1 1 d .
H43 H 0.0906 -0.2425 -0.0196 0.082 Uiso 1 1 calc R
C44 C 0.05560(15) -0.1575(2) -0.02264(8) 0.0628(9) Uani 1 1 d .
C45 C -0.00136(17) -0.1802(2) -0.02675(8) 0.0720(11) Uani 1 1 d .
N46 N -0.04665(16) -0.1970(2) -0.03049(8) 0.0905(13) Uani 1 1 d .
C47 C 0.06825(15) -0.09646(18) -0.02131(7) 0.0591(8) Uani 1 1 d .
H47 H 0.0387 -0.0677 -0.0238 0.071 Uiso 1 1 calc R
C48 C 0.12249(14) -0.07640(16) -0.01651(7) 0.0534(8) Uani 1 1 d .
H48 H 0.1300 -0.0341 -0.0156 0.064 Uiso 1 1 calc R
C51 C 0.16367(13) -0.01345(14) -0.07036(6) 0.0457(7) Uani 1 1 d .
C52 C 0.16493(14) -0.07557(15) -0.07350(6) 0.0505(7) Uani 1 1 d .
H52 H 0.1994 -0.0969 -0.0704 0.061 Uiso 1 1 calc R
C53 C 0.11700(15) -0.10749(15) -0.08107(7) 0.0544(8) Uani 1 1 d .
H53 H 0.1184 -0.1503 -0.0830 0.065 Uiso 1 1 calc R
C54 C 0.06617(14) -0.07548(15) -0.08591(6) 0.0507(7) Uani 1 1 d .
C55 C 0.01690(15) -0.11003(15) -0.09174(7) 0.0536(8) Uani 1 1 d .
N56 N -0.02010(13) -0.14350(14) -0.09577(6) 0.0582(7) Uani 1 1 d .
C57 C 0.06473(15) -0.01196(16) -0.08338(7) 0.0552(8) Uani 1 1 d .
H57 H 0.0305 0.0096 -0.0867 0.066 Uiso 1 1 calc R
C58 C 0.11352(14) 0.01917(15) -0.07606(7) 0.0530(8) Uani 1 1 d .
H58 H 0.1131 0.0622 -0.0749 0.064 Uiso 1 1 calc R
C61 C 0.23280(13) 0.07678(14) -0.07056(6) 0.0428(6) Uani 1 1 d .
C62 C 0.23088(15) 0.08954(15) -0.09692(6) 0.0496(7) Uani 1 1 d .
H62 H 0.2159 0.0602 -0.1083 0.060 Uiso 1 1 calc R
C63 C 0.25039(16) 0.14387(16) -0.10608(6) 0.0560(8) Uani 1 1 d .
H63 H 0.2498 0.1516 -0.1238 0.067 Uiso 1 1 calc R
C64 C 0.27115(14) 0.18774(15) -0.08945(6) 0.0488(7) Uani 1 1 d .
C65 C 0.29061(17) 0.24462(18) -0.09891(7) 0.0604(9) Uani 1 1 d .
N66 N 0.30602(17) 0.29120(16) -0.10644(7) 0.0752(10) Uani 1 1 d .
C67 C 0.27221(13) 0.17683(14) -0.06334(6) 0.0458(7) Uani 1 1 d .
H67 H 0.2858 0.2071 -0.0520 0.055 Uiso 1 1 calc R
C68 C 0.25336(13) 0.12170(14) -0.05413(6) 0.0447(6) Uani 1 1 d .
H68 H 0.2543 0.1141 -0.0364 0.054 Uiso 1 1 calc R
C71 C 0.69690(13) 0.19829(15) 0.22908(5) 0.0455(7) Uani 1 1 d .
C72 C 0.74135(14) 0.20172(14) 0.21057(6) 0.0465(7) Uani 1 1 d .
C73 C 0.74226(14) 0.24051(16) 0.23245(6) 0.0498(7) Uani 1 1 d .
C74 C 0.64615(13) 0.17359(15) 0.23708(6) 0.0468(7) Uani 1 1 d .
C75 C 0.76541(13) 0.18213(14) 0.18881(6) 0.0453(7) Uani 1 1 d .
C76 C 0.76461(14) 0.28726(15) 0.24565(6) 0.0492(7) Uani 1 1 d .
C81 C 0.62805(13) 0.18304(14) 0.26336(6) 0.0444(7) Uani 1 1 d .
C82 C 0.66903(14) 0.18767(16) 0.28264(6) 0.0502(7) Uani 1 1 d .
H82 H 0.7081 0.1828 0.2785 0.060 Uiso 1 1 calc R
C83 C 0.65393(14) 0.19924(18) 0.30764(6) 0.0549(8) Uani 1 1 d .
H83 H 0.6824 0.2028 0.3204 0.066 Uiso 1 1 calc R
C84 C 0.59689(14) 0.20554(16) 0.31390(6) 0.0493(7) Uani 1 1 d .
C85 C 0.57954(14) 0.21739(15) 0.33950(6) 0.0496(7) Uani 1 1 d .
N86 N 0.56733(12) 0.22588(13) 0.36023(5) 0.0515(6) Uani 1 1 d .
C87 C 0.55428(13) 0.19889(17) 0.29506(6) 0.0516(8) Uani 1 1 d .
H87 H 0.5151 0.2018 0.2995 0.062 Uiso 1 1 calc R
C88 C 0.57036(13) 0.18803(15) 0.27014(6) 0.0480(7) Uani 1 1 d .
H88 H 0.5419 0.1839 0.2574 0.058 Uiso 1 1 calc R
C91 C 0.61136(13) 0.13897(15) 0.21915(6) 0.0457(7) Uani 1 1 d .
C92 C 0.58183(15) 0.08675(15) 0.22663(6) 0.0506(7) Uani 1 1 d .
H92 H 0.5830 0.0743 0.2439 0.061 Uiso 1 1 calc R
C93 C 0.55102(15) 0.05316(16) 0.20934(6) 0.0513(7) Uani 1 1 d .
H93 H 0.5309 0.0181 0.2148 0.062 Uiso 1 1 calc R
C94 C 0.54949(14) 0.07079(15) 0.18376(6) 0.0480(7) Uani 1 1 d .
C95 C 0.51981(14) 0.03306(17) 0.16593(6) 0.0518(8) Uani 1 1 d .
N96 N 0.49766(12) -0.00064(13) 0.15248(5) 0.0503(6) Uani 1 1 d .
C97 C 0.57677(14) 0.12384(16) 0.17614(6) 0.0501(7) Uani 1 1 d .
H97 H 0.5740 0.1371 0.1590 0.060 Uiso 1 1 calc R
C98 C 0.60787(14) 0.15718(16) 0.19351(6) 0.0485(7) Uani 1 1 d .
H98 H 0.6271 0.1928 0.1881 0.058 Uiso 1 1 calc R
C101 C 0.74295(13) 0.12767(15) 0.17609(6) 0.0464(7) Uani 1 1 d .
C102 C 0.72050(15) 0.07923(14) 0.19032(6) 0.0472(7) Uani 1 1 d .
H102 H 0.7231 0.0801 0.2083 0.057 Uiso 1 1 calc R
C103 C 0.69494(14) 0.03080(15) 0.17854(6) 0.0479(7) Uani 1 1 d .
H103 H 0.6796 -0.0016 0.1883 0.057 Uiso 1 1 calc R
C104 C 0.69167(14) 0.02957(15) 0.15220(6) 0.0487(7) Uani 1 1 d .
C105 C 0.66221(15) -0.01937(17) 0.13963(6) 0.0534(8) Uani 1 1 d .
N106 N 0.63745(16) -0.05738(16) 0.12952(6) 0.0674(8) Uani 1 1 d .
C107 C 0.71616(17) 0.07634(18) 0.13756(6) 0.0587(9) Uani 1 1 d .
H107 H 0.7146 0.0747 0.1195 0.070 Uiso 1 1 calc R
C108 C 0.74208(16) 0.12389(17) 0.14930(6) 0.0551(8) Uani 1 1 d .
H108 H 0.7597 0.1547 0.1394 0.066 Uiso 1 1 calc R
C110 C 0.81209(14) 0.21786(14) 0.17731(6) 0.0474(7) Uani 1 1 d .
C111 C 0.86074(15) 0.19108(16) 0.16746(6) 0.0520(7) Uani 1 1 d .
H111 H 0.8640 0.1481 0.1673 0.062 Uiso 1 1 calc R
C112 C 0.90485(15) 0.22637(15) 0.15787(6) 0.0525(8) Uani 1 1 d .
H112 H 0.9389 0.2080 0.1518 0.063 Uiso 1 1 calc R
C113 C 0.89832(14) 0.28955(16) 0.15726(6) 0.0499(7) Uani 1 1 d .
C114 C 0.94403(14) 0.32746(16) 0.14860(6) 0.0509(7) Uani 1 1 d .
N115 N 0.97872(12) 0.36053(14) 0.14212(5) 0.0526(6) Uani 1 1 d .
C116 C 0.84829(15) 0.31668(16) 0.16632(6) 0.0525(8) Uani 1 1 d .
H116 H 0.8434 0.3594 0.1654 0.063 Uiso 1 1 calc R
C117 C 0.80635(16) 0.28071(15) 0.17662(6) 0.0526(8) Uani 1 1 d .
H117 H 0.7730 0.2990 0.1834 0.063 Uiso 1 1 calc R
C121 C 0.82023(14) 0.31441(16) 0.23878(6) 0.0516(7) Uani 1 1 d .
C122 C 0.86591(15) 0.27664(16) 0.23157(6) 0.0529(8) Uani 1 1 d .
H122 H 0.8611 0.2339 0.2313 0.064 Uiso 1 1 calc R
C123 C 0.91789(14) 0.30182(17) 0.22483(7) 0.0566(8) Uani 1 1 d .
H123 H 0.9488 0.2765 0.2200 0.068 Uiso 1 1 calc R
C124 C 0.92429(15) 0.36378(18) 0.22525(7) 0.0602(9) Uani 1 1 d .
C125 C 0.97717(18) 0.3918(2) 0.21844(10) 0.0762(12) Uani 1 1 d .
N126 N 1.01930(17) 0.41701(19) 0.21240(10) 0.0956(14) Uani 1 1 d .
C127 C 0.87948(17) 0.40235(19) 0.23234(8) 0.0682(10) Uani 1 1 d .
H127 H 0.8843 0.4451 0.2322 0.082 Uiso 1 1 calc R
C128 C 0.82776(16) 0.37668(17) 0.23962(7) 0.0598(9) Uani 1 1 d .
H128 H 0.7975 0.4020 0.2452 0.072 Uiso 1 1 calc R
C131 C 0.73118(14) 0.31538(16) 0.26645(6) 0.0524(8) Uani 1 1 d .
C132 C 0.75721(14) 0.33350(16) 0.28884(6) 0.0540(8) Uani 1 1 d .
H132 H 0.7974 0.3298 0.2906 0.065 Uiso 1 1 calc R
C133 C 0.72530(15) 0.35691(17) 0.30874(7) 0.0585(9) Uani 1 1 d .
H133 H 0.7434 0.3691 0.3241 0.070 Uiso 1 1 calc R
C134 C 0.66628(15) 0.36229(16) 0.30598(7) 0.0549(8) Uani 1 1 d .
C135 C 0.63103(16) 0.38414(16) 0.32638(7) 0.0583(8) Uani 1 1 d .
N136 N 0.60146(13) 0.40126(14) 0.34196(6) 0.0589(7) Uani 1 1 d .
C137 C 0.63896(16) 0.34484(18) 0.28324(8) 0.0616(9) Uani 1 1 d .
H137 H 0.5989 0.3490 0.2813 0.074 Uiso 1 1 calc R
C138 C 0.67205(15) 0.32143(18) 0.26381(7) 0.0581(8) Uani 1 1 d .
H138 H 0.6543 0.3093 0.2484 0.070 Uiso 1 1 calc R
B311 B 0.5250(2) 0.1570(3) 0.03363(9) 0.0369(14) Uani 0.50 1 d PD
F312 F 0.5132(4) 0.1948(2) 0.01446(9) 0.127(3) Uani 0.50 1 d PD
F313 F 0.49612(14) 0.10274(15) 0.03035(6) 0.0427(7) Uani 0.50 1 d PD
F314 F 0.58373(16) 0.1407(3) 0.03563(9) 0.102(2) Uani 0.50 1 d PD
F315 F 0.51194(13) 0.18227(14) 0.05717(5) 0.0377(7) Uani 0.50 1 d PD
B321 B 0.3819(4) 0.3668(3) 0.16342(16) 0.109(2) Uani 1 1 d D
F322 F 0.3859(3) 0.4016(5) 0.18422(16) 0.261(4) Uani 1 1 d D
F323 F 0.3802(3) 0.3076(3) 0.17086(14) 0.224(3) Uani 1 1 d D
F324 F 0.3302(2) 0.3807(4) 0.15026(12) 0.226(3) Uani 1 1 d D
F325 F 0.4289(2) 0.3731(3) 0.14622(12) 0.178(2) Uani 1 1 d D
B331 B 0.5185(4) 0.5485(3) 0.16210(16) 0.059(2) Uani 0.50 1 d PD
F332 F 0.5098(8) 0.6043(6) 0.1622(3) 0.252(8) Uani 0.50 1 d PD
F333 F 0.4677(9) 0.5304(14) 0.1510(3) 0.59(4) Uani 0.50 1 d PD
F334 F 0.5281(8) 0.5180(8) 0.1841(2) 0.262(8) Uani 0.50 1 d PD
F335 F 0.5636(6) 0.5401(11) 0.1466(2) 0.316(13) Uani 0.50 1 d PD
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
N26 Cu1 N115 115.52(12) . 7_755
N26 Cu1 N136 110.96(12) . 4_645
N115 Cu1 N136 104.60(13) 7_755 4_645
N26 Cu1 N96 113.83(12) . .
N115 Cu1 N96 104.96(12) 7_755 .
N136 Cu1 N96 106.11(13) 4_645 .
C4 C1 C3 152.7(3) . .
C4 C1 C2 147.8(3) . .
C3 C1 C2 59.5(2) . .
N86 Cu2 N36 115.58(12) 4_645 .
N86 Cu2 N56 105.22(12) 4_645 3_545
N36 Cu2 N56 115.77(13) . 3_545
N86 Cu2 N16 121.03(12) 4_645 5_655
N36 Cu2 N16 97.55(12) . 5_655
N56 Cu2 N16 101.37(12) 3_545 5_655
C5 C2 C3 150.8(3) . .
C5 C2 C1 149.6(3) . .
C3 C2 C1 59.5(2) . .
C6 C3 C2 150.0(3) . .
C6 C3 C1 148.9(3) . .
C2 C3 C1 61.0(2) . .
C1 C4 C11 122.3(2) . .
C1 C4 C21 117.7(2) . .
C11 C4 C21 119.9(2) . .
C2 C5 C31 121.9(3) . .
C2 C5 C41 119.4(3) . .
C31 C5 C41 118.7(3) . .
C3 C6 C61 119.7(3) . .
C3 C6 C51 119.0(3) . .
C61 C6 C51 121.3(3) . .
C18 C7 C14 119.8(3) . .
C18 C7 H7 120.1 . .
C14 C7 H7 120.1 . .
C12 C11 C18 118.5(3) . .
C12 C11 C4 120.2(2) . .
C18 C11 C4 121.3(2) . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.6(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C7 120.5(3) . .
C13 C14 C15 119.2(3) . .
C7 C14 C15 120.3(3) . .
N16 C15 C14 178.5(4) . .
C15 N16 Cu2 165.9(3) . 5_655
C7 C18 C11 120.9(3) . .
C7 C18 H18 119.5 . .
C11 C18 H18 119.5 . .
C28 C21 C22 119.3(3) . .
C28 C21 C4 119.2(2) . .
C22 C21 C4 121.5(3) . .
C23 C22 C21 120.9(3) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 119.2(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C27 120.9(3) . .
C23 C24 C25 120.0(3) . .
C27 C24 C25 119.0(3) . .
N26 C25 C24 178.9(3) . .
C25 N26 Cu1 173.7(3) . .
C28 C27 C24 118.8(3) . .
C28 C27 H27 120.6 . .
C24 C27 H27 120.6 . .
C27 C28 C21 120.9(3) . .
C27 C28 H28 119.6 . .
C21 C28 H28 119.6 . .
C38 C31 C32 118.2(3) . .
C38 C31 C5 122.2(3) . .
C32 C31 C5 119.6(3) . .
C33 C32 C31 120.1(3) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 119.3(3) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C37 120.8(3) . .
C33 C34 C35 119.1(3) . .
C37 C34 C35 120.1(3) . .
N36 C35 C34 178.4(4) . .
C35 N36 Cu2 162.8(3) . .
C38 C37 C34 119.6(3) . .
C38 C37 H37 120.2 . .
C34 C37 H37 120.2 . .
C37 C38 C31 121.9(3) . .
C37 C38 H38 119.1 . .
C31 C38 H38 119.1 . .
C48 C41 C42 118.2(3) . .
C48 C41 C5 121.4(3) . .
C42 C41 C5 120.3(3) . .
C43 C42 C41 120.7(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 119.6(4) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C47 C44 C43 119.6(3) . .
C47 C44 C45 123.0(4) . .
C43 C44 C45 117.3(4) . .
N46 C45 C44 178.1(6) . .
C48 C47 C44 121.6(4) . .
C48 C47 H47 119.2 . .
C44 C47 H47 119.2 . .
C47 C48 C41 120.3(3) . .
C47 C48 H48 119.8 . .
C41 C48 H48 119.8 . .
C52 C51 C58 119.9(3) . .
C52 C51 C6 119.5(3) . .
C58 C51 C6 120.6(3) . .
C51 C52 C53 121.4(3) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C52 C53 C54 119.0(3) . .
C52 C53 H53 120.5 . .
C54 C53 H53 120.5 . .
C57 C54 C53 120.1(3) . .
C57 C54 C55 122.4(3) . .
C53 C54 C55 117.4(3) . .
N56 C55 C54 172.9(4) . .
C55 N56 Cu2 153.5(3) . 3_445
C58 C57 C54 119.9(3) . .
C58 C57 H57 120.1 . .
C54 C57 H57 120.1 . .
C57 C58 C51 119.6(3) . .
C57 C58 H58 120.2 . .
C51 C58 H58 120.2 . .
C68 C61 C62 118.4(3) . .
C68 C61 C6 119.8(3) . .
C62 C61 C6 121.8(3) . .
C63 C62 C61 120.5(3) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64 120.2(3) . .
C62 C63 H63 119.9 . .
C64 C63 H63 119.9 . .
C63 C64 C67 120.4(3) . .
C63 C64 C65 120.2(3) . .
C67 C64 C65 119.4(3) . .
N66 C65 C64 179.3(5) . .
C68 C67 C64 119.4(3) . .
C68 C67 H67 120.3 . .
C64 C67 H67 120.3 . .
C67 C68 C61 121.1(3) . .
C67 C68 H68 119.5 . .
C61 C68 H68 119.5 . .
C74 C71 C73 150.1(3) . .
C74 C71 C72 149.5(3) . .
C73 C71 C72 60.3(2) . .
C75 C72 C71 150.2(3) . .
C75 C72 C73 150.1(3) . .
C71 C72 C73 59.7(2) . .
C76 C73 C71 148.6(3) . .
C76 C73 C72 151.0(3) . .
C71 C73 C72 60.0(2) . .
C71 C74 C81 119.0(3) . .
C71 C74 C91 119.5(3) . .
C81 C74 C91 121.5(3) . .
C72 C75 C101 119.8(3) . .
C72 C75 C110 119.2(3) . .
C101 C75 C110 120.9(3) . .
C73 C76 C121 121.7(3) . .
C73 C76 C131 119.6(3) . .
C121 C76 C131 118.5(3) . .
C82 C81 C88 118.1(3) . .
C82 C81 C74 119.8(3) . .
C88 C81 C74 122.1(3) . .
C83 C82 C81 121.7(3) . .
C83 C82 H82 119.2 . .
C81 C82 H82 119.2 . .
C84 C83 C82 119.4(3) . .
C84 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
C83 C84 C87 120.4(3) . .
C83 C84 C85 121.1(3) . .
C87 C84 C85 118.5(3) . .
N86 C85 C84 177.7(4) . .
C85 N86 Cu2 169.7(3) . 4_655
C88 C87 C84 119.2(3) . .
C88 C87 H87 120.4 . .
C84 C87 H87 120.4 . .
C87 C88 C81 121.1(3) . .
C87 C88 H88 119.5 . .
C81 C88 H88 119.5 . .
C92 C91 C98 118.3(3) . .
C92 C91 C74 121.6(3) . .
C98 C91 C74 120.1(3) . .
C93 C92 C91 121.1(3) . .
C93 C92 H92 119.5 . .
C91 C92 H92 119.5 . .
C92 C93 C94 119.9(3) . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C97 C94 C93 119.8(3) . .
C97 C94 C95 121.5(3) . .
C93 C94 C95 118.7(3) . .
N96 C95 C94 175.2(4) . .
C95 N96 Cu1 164.7(3) . .
C98 C97 C94 119.9(3) . .
C98 C97 H97 120.0 . .
C94 C97 H97 120.0 . .
C97 C98 C91 120.8(3) . .
C97 C98 H98 119.6 . .
C91 C98 H98 119.6 . .
C102 C101 C108 118.8(3) . .
C102 C101 C75 120.7(3) . .
C108 C101 C75 120.5(3) . .
C103 C102 C101 120.9(3) . .
C103 C102 H102 119.5 . .
C101 C102 H102 119.5 . .
C102 C103 C104 119.4(3) . .
C102 C103 H103 120.3 . .
C104 C103 H103 120.3 . .
C103 C104 C107 120.6(3) . .
C103 C104 C105 120.0(3) . .
C107 C104 C105 119.4(3) . .
N106 C105 C104 178.1(4) . .
C108 C107 C104 119.8(3) . .
C108 C107 H107 120.1 . .
C104 C107 H107 120.1 . .
C107 C108 C101 120.4(3) . .
C107 C108 H108 119.8 . .
C101 C108 H108 119.8 . .
C111 C110 C117 119.6(3) . .
C111 C110 C75 122.4(3) . .
C117 C110 C75 118.0(3) . .
C110 C111 C112 120.7(3) . .
C110 C111 H111 119.6 . .
C112 C111 H111 119.6 . .
C111 C112 C113 118.9(3) . .
C111 C112 H112 120.6 . .
C113 C112 H112 120.6 . .
C116 C113 C112 120.5(3) . .
C116 C113 C114 119.1(3) . .
C112 C113 C114 120.3(3) . .
N115 C114 C113 176.1(4) . .
C114 N115 Cu1 170.2(3) . 7_765
C117 C116 C113 119.2(3) . .
C117 C116 H116 120.4 . .
C113 C116 H116 120.4 . .
C116 C117 C110 121.0(3) . .
C116 C117 H117 119.5 . .
C110 C117 H117 119.5 . .
C128 C121 C122 119.8(3) . .
C128 C121 C76 120.4(3) . .
C122 C121 C76 119.8(3) . .
C123 C122 C121 120.1(3) . .
C123 C122 H122 119.9 . .
C121 C122 H122 119.9 . .
C124 C123 C122 119.3(3) . .
C124 C123 H123 120.3 . .
C122 C123 H123 120.3 . .
C123 C124 C127 121.7(3) . .
C123 C124 C125 121.3(3) . .
C127 C124 C125 117.0(4) . .
N126 C125 C124 177.0(5) . .
C128 C127 C124 118.7(4) . .
C128 C127 H127 120.7 . .
C124 C127 H127 120.7 . .
C121 C128 C127 120.3(3) . .
C121 C128 H128 119.8 . .
C127 C128 H128 119.8 . .
C132 C131 C138 119.6(3) . .
C132 C131 C76 121.0(3) . .
C138 C131 C76 119.4(3) . .
C131 C132 C133 120.8(3) . .
C131 C132 H132 119.6 . .
C133 C132 H132 119.6 . .
C132 C133 C134 119.2(3) . .
C132 C133 H133 120.4 . .
C134 C133 H133 120.4 . .
C133 C134 C137 121.0(3) . .
C133 C134 C135 121.4(3) . .
C137 C134 C135 117.6(3) . .
N136 C135 C134 177.5(4) . .
C135 N136 Cu1 166.6(3) . 4_655
C138 C137 C134 118.3(3) . .
C138 C137 H137 120.9 . .
C134 C137 H137 120.9 . .
C137 C138 C131 121.2(3) . .
C137 C138 H138 119.4 . .
C131 C138 H138 119.4 . .
F312 B311 F313 110.1(4) . .
F312 B311 F315 112.2(6) . .
F313 B311 F315 110.4(4) . .
F312 B311 F314 114.3(6) . .
F313 B311 F314 105.3(5) . .
F315 B311 F314 104.3(4) . .
F322 B321 F323 108.4(8) . .
F322 B321 F324 109.4(7) . .
F323 B321 F324 108.7(8) . .
F322 B321 F325 114.0(8) . .
F323 B321 F325 107.3(6) . .
F324 B321 F325 109.0(6) . .
F332 B331 F335 105.3(12) . .
F332 B331 F334 120.8(11) . .
F335 B331 F334 108.5(11) . .
F332 B331 F333 98.4(15) . .
F335 B331 F333 112.4(11) . .
F334 B331 F333 111.1(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N26 1.950(3) .
Cu1 N115 1.974(3) 7_755
Cu1 N136 1.984(3) 4_645
Cu1 N96 2.008(3) .
C1 C4 1.357(4) .
C1 C3 1.429(4) .
C1 C2 1.449(4) .
Cu2 N86 1.945(3) 4_645
Cu2 N36 1.979(3) .
Cu2 N56 2.013(3) 3_545
Cu2 N16 2.016(3) 5_655
C2 C5 1.345(4) .
C2 C3 1.428(4) .
C3 C6 1.361(4) .
C4 C11 1.464(4) .
C4 C21 1.489(4) .
C5 C31 1.461(4) .
C5 C41 1.476(4) .
C6 C61 1.465(4) .
C6 C51 1.481(4) .
C7 C18 1.368(4) .
C7 C14 1.408(4) .
C7 H7 0.9500 .
C11 C12 1.408(4) .
C11 C18 1.410(4) .
C12 C13 1.391(4) .
C12 H12 0.9500 .
C13 C14 1.383(4) .
C13 H13 0.9500 .
C14 C15 1.433(4) .
C15 N16 1.137(4) .
N16 Cu2 2.016(3) 5_655
C18 H18 0.9500 .
C21 C28 1.397(4) .
C21 C22 1.399(4) .
C22 C23 1.386(4) .
C22 H22 0.9500 .
C23 C24 1.384(4) .
C23 H23 0.9500 .
C24 C27 1.419(4) .
C24 C25 1.420(4) .
C25 N26 1.154(4) .
C27 C28 1.377(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C31 C38 1.397(4) .
C31 C32 1.419(4) .
C32 C33 1.392(4) .
C32 H32 0.9500 .
C33 C34 1.391(4) .
C33 H33 0.9500 .
C34 C37 1.394(4) .
C34 C35 1.459(4) .
C35 N36 1.128(4) .
C37 C38 1.360(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C41 C48 1.411(5) .
C41 C42 1.412(5) .
C42 C43 1.394(5) .
C42 H42 0.9500 .
C43 C44 1.402(6) .
C43 H43 0.9500 .
C44 C47 1.380(6) .
C44 C45 1.444(5) .
C45 N46 1.143(5) .
C47 C48 1.371(5) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C51 C52 1.380(5) .
C51 C58 1.412(4) .
C52 C53 1.385(5) .
C52 H52 0.9500 .
C53 C54 1.409(5) .
C53 H53 0.9500 .
C54 C57 1.408(5) .
C54 C55 1.418(5) .
C55 N56 1.159(4) .
N56 Cu2 2.013(3) 3_445
C57 C58 1.389(5) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C61 C68 1.401(4) .
C61 C62 1.417(4) .
C62 C63 1.370(5) .
C62 H62 0.9500 .
C63 C64 1.393(5) .
C63 H63 0.9500 .
C64 C67 1.395(5) .
C64 C65 1.425(5) .
C65 N66 1.159(5) .
C67 C68 1.382(4) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C71 C74 1.376(4) .
C71 C73 1.425(5) .
C71 C72 1.429(4) .
C72 C75 1.348(4) .
C72 C73 1.435(4) .
C73 C76 1.349(5) .
C74 C81 1.462(4) .
C74 C91 1.463(4) .
C75 C101 1.473(4) .
C75 C110 1.479(4) .
C76 C121 1.481(5) .
C76 C131 1.483(4) .
C81 C82 1.402(5) .
C81 C88 1.405(4) .
C82 C83 1.386(4) .
C82 H82 0.9500 .
C83 C84 1.386(5) .
C83 H83 0.9500 .
C84 C87 1.416(5) .
C84 C85 1.432(4) .
C85 N86 1.144(4) .
N86 Cu2 1.945(3) 4_655
C87 C88 1.386(4) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C91 C92 1.400(5) .
C91 C98 1.411(4) .
C92 C93 1.378(5) .
C92 H92 0.9500 .
C93 C94 1.402(5) .
C93 H93 0.9500 .
C94 C97 1.393(5) .
C94 C95 1.435(5) .
C95 N96 1.150(4) .
C97 C98 1.382(5) .
C97 H97 0.9500 .
C98 H98 0.9500 .
C101 C102 1.407(4) .
C101 C108 1.413(4) .
C102 C103 1.373(5) .
C102 H102 0.9500 .
C103 C104 1.389(4) .
C103 H103 0.9500 .
C104 C107 1.410(5) .
C104 C105 1.443(5) .
C105 N106 1.150(5) .
C107 C108 1.361(5) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C110 C111 1.386(5) .
C110 C117 1.393(5) .
C111 C112 1.390(5) .
C111 H111 0.9500 .
C112 C113 1.402(5) .
C112 H112 0.9500 .
C113 C116 1.401(5) .
C113 C114 1.435(5) .
C114 N115 1.145(4) .
N115 Cu1 1.974(3) 7_765
C116 C117 1.375(5) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C121 C128 1.385(5) .
C121 C122 1.410(5) .
C122 C123 1.386(5) .
C122 H122 0.9500 .
C123 C124 1.375(5) .
C123 H123 0.9500 .
C124 C127 1.403(5) .
C124 C125 1.432(5) .
C125 N126 1.178(6) .
C127 C128 1.393(5) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C131 C132 1.386(5) .
C131 C138 1.401(5) .
C132 C133 1.388(4) .
C132 H132 0.9500 .
C133 C134 1.398(5) .
C133 H133 0.9500 .
C134 C137 1.411(5) .
C134 C135 1.439(5) .
C135 N136 1.139(4) .
N136 Cu1 1.984(3) 4_655
C137 C138 1.384(5) .
C137 H137 0.9500 .
C138 H138 0.9500 .
B311 F312 1.336(7) .
B311 F313 1.386(6) .
B311 F315 1.392(6) .
B311 F314 1.429(7) .
B321 F322 1.340(9) .
B321 F323 1.362(8) .
B321 F324 1.431(9) .
B321 F325 1.434(9) .
B331 F332 1.249(13) .
B331 F335 1.349(13) .
B331 F334 1.358(12) .
B331 F333 1.384(15) .
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
C4 C1 C2 C5 -1.6(10) . .
C3 C1 C2 C5 179(83) . .
C4 C1 C2 C3 180(78) . .
C5 C2 C3 C6 5.8(11) . .
C1 C2 C3 C6 -175.3(6) . .
C5 C2 C3 C1 -179(83) . .
C4 C1 C3 C6 -4.0(11) . .
C2 C1 C3 C6 175.5(6) . .
C4 C1 C3 C2 -179(78) . .
C3 C1 C4 C11 -11.5(8) . .
C2 C1 C4 C11 169.4(5) . .
C3 C1 C4 C21 166.2(5) . .
C2 C1 C4 C21 -13.0(7) . .
C3 C2 C5 C31 170.6(5) . .
C1 C2 C5 C31 -7.4(8) . .
C3 C2 C5 C41 -9.9(8) . .
C1 C2 C5 C41 172.1(5) . .
C2 C3 C6 C61 163.9(5) . .
C1 C3 C6 C61 -8.2(7) . .
C2 C3 C6 C51 -14.6(8) . .
C1 C3 C6 C51 173.3(5) . .
C1 C4 C11 C12 -29.3(4) . .
C21 C4 C11 C12 153.1(3) . .
C1 C4 C11 C18 150.5(3) . .
C21 C4 C11 C18 -27.1(4) . .
C18 C11 C12 C13 -1.8(4) . .
C4 C11 C12 C13 178.0(3) . .
C11 C12 C13 C14 2.4(4) . .
C12 C13 C14 C7 -1.0(5) . .
C12 C13 C14 C15 179.6(3) . .
C18 C7 C14 C13 -1.0(4) . .
C18 C7 C14 C15 178.4(3) . .
C13 C14 C15 N16 -102(14) . .
C7 C14 C15 N16 79(14) . .
C14 C15 N16 Cu2 -38(15) . 5_655
C14 C7 C18 C11 1.6(4) . .
C12 C11 C18 C7 -0.2(4) . .
C4 C11 C18 C7 180.0(3) . .
C1 C4 C21 C28 -45.2(4) . .
C11 C4 C21 C28 132.6(3) . .
C1 C4 C21 C22 136.1(3) . .
C11 C4 C21 C22 -46.1(4) . .
C28 C21 C22 C23 -0.3(4) . .
C4 C21 C22 C23 178.4(3) . .
C21 C22 C23 C24 0.6(4) . .
C22 C23 C24 C27 -0.5(4) . .
C22 C23 C24 C25 -178.4(3) . .
C23 C24 C25 N26 64(23) . .
C27 C24 C25 N26 -114(23) . .
C24 C25 N26 Cu1 68(24) . .
N115 Cu1 N26 C25 -171(2) 7_755 .
N136 Cu1 N26 C25 70(2) 4_645 .
N96 Cu1 N26 C25 -50(2) . .
C23 C24 C27 C28 0.0(4) . .
C25 C24 C27 C28 178.0(3) . .
C24 C27 C28 C21 0.3(4) . .
C22 C21 C28 C27 -0.2(4) . .
C4 C21 C28 C27 -178.9(3) . .
C2 C5 C31 C38 142.3(3) . .
C41 C5 C31 C38 -37.3(5) . .
C2 C5 C31 C32 -38.6(5) . .
C41 C5 C31 C32 141.8(3) . .
C38 C31 C32 C33 -0.4(5) . .
C5 C31 C32 C33 -179.6(3) . .
C31 C32 C33 C34 -0.6(5) . .
C32 C33 C34 C37 3.0(5) . .
C32 C33 C34 C35 179.2(3) . .
C33 C34 C35 N36 68(14) . .
C37 C34 C35 N36 -116(14) . .
C34 C35 N36 Cu2 -35(15) . .
N86 Cu2 N36 C35 128.0(10) 4_645 .
N56 Cu2 N36 C35 -108.3(10) 3_545 .
N16 Cu2 N36 C35 -1.8(10) 5_655 .
C33 C34 C37 C38 -4.4(5) . .
C35 C34 C37 C38 179.4(3) . .
C34 C37 C38 C31 3.4(6) . .
C32 C31 C38 C37 -1.1(5) . .
C5 C31 C38 C37 178.1(3) . .
C2 C5 C41 C48 -42.1(5) . .
C31 C5 C41 C48 137.5(3) . .
C2 C5 C41 C42 139.9(4) . .
C31 C5 C41 C42 -40.5(5) . .
C48 C41 C42 C43 2.2(6) . .
C5 C41 C42 C43 -179.8(4) . .
C41 C42 C43 C44 -1.2(6) . .
C42 C43 C44 C47 -0.1(6) . .
C42 C43 C44 C45 -177.5(4) . .
C47 C44 C45 N46 42(20) . .
C43 C44 C45 N46 -140(20) . .
C43 C44 C47 C48 0.5(6) . .
C45 C44 C47 C48 177.7(4) . .
C44 C47 C48 C41 0.5(6) . .
C42 C41 C48 C47 -1.8(5) . .
C5 C41 C48 C47 -179.8(3) . .
C3 C6 C51 C52 -41.5(5) . .
C61 C6 C51 C52 140.0(3) . .
C3 C6 C51 C58 136.7(3) . .
C61 C6 C51 C58 -41.8(5) . .
C58 C51 C52 C53 -3.1(5) . .
C6 C51 C52 C53 175.2(3) . .
C51 C52 C53 C54 0.7(5) . .
C52 C53 C54 C57 0.8(5) . .
C52 C53 C54 C55 -175.3(3) . .
C57 C54 C55 N56 -166(3) . .
C53 C54 C55 N56 10(3) . .
C54 C55 N56 Cu2 -21(4) . 3_445
C53 C54 C57 C58 -0.1(6) . .
C55 C54 C57 C58 175.9(3) . .
C54 C57 C58 C51 -2.2(5) . .
C52 C51 C58 C57 3.8(5) . .
C6 C51 C58 C57 -174.4(3) . .
C3 C6 C61 C68 -37.9(4) . .
C51 C6 C61 C68 140.7(3) . .
C3 C6 C61 C62 141.5(3) . .
C51 C6 C61 C62 -40.0(4) . .
C68 C61 C62 C63 2.0(5) . .
C6 C61 C62 C63 -177.3(3) . .
C61 C62 C63 C64 -1.5(5) . .
C62 C63 C64 C67 -0.1(5) . .
C62 C63 C64 C65 -179.0(3) . .
C63 C64 C65 N66 123(42) . .
C67 C64 C65 N66 -56(42) . .
C63 C64 C67 C68 1.1(5) . .
C65 C64 C67 C68 180.0(3) . .
C64 C67 C68 C61 -0.5(5) . .
C62 C61 C68 C67 -1.0(5) . .
C6 C61 C68 C67 178.3(3) . .
C74 C71 C72 C75 -3.9(11) . .
C73 C71 C72 C75 178.7(7) . .
C74 C71 C72 C73 177.4(7) . .
C74 C71 C73 C76 -4.7(11) . .
C72 C71 C73 C76 172.7(7) . .
C74 C71 C73 C72 -177.4(7) . .
C75 C72 C73 C76 9.2(12) . .
C71 C72 C73 C76 -172.2(8) . .
C75 C72 C73 C71 -178.7(7) . .
C73 C71 C74 C81 -18.0(8) . .
C72 C71 C74 C81 166.4(5) . .
C73 C71 C74 C91 161.5(5) . .
C72 C71 C74 C91 -14.0(8) . .
C71 C72 C75 C101 -8.3(8) . .
C73 C72 C75 C101 169.4(5) . .
C71 C72 C75 C110 168.3(5) . .
C73 C72 C75 C110 -14.0(8) . .
C71 C73 C76 C121 -179.9(5) . .
C72 C73 C76 C121 -13.0(9) . .
C71 C73 C76 C131 -4.4(8) . .
C72 C73 C76 C131 162.5(6) . .
C71 C74 C81 C82 -32.3(5) . .
C91 C74 C81 C82 148.1(3) . .
C71 C74 C81 C88 147.3(3) . .
C91 C74 C81 C88 -32.2(5) . .
C88 C81 C82 C83 -2.5(5) . .
C74 C81 C82 C83 177.2(3) . .
C81 C82 C83 C84 1.0(6) . .
C82 C83 C84 C87 1.4(6) . .
C82 C83 C84 C85 179.9(3) . .
C83 C84 C85 N86 -27(10) . .
C87 C84 C85 N86 151(10) . .
C84 C85 N86 Cu2 -37(11) . 4_655
C83 C84 C87 C88 -2.1(5) . .
C85 C84 C87 C88 179.3(3) . .
C84 C87 C88 C81 0.5(5) . .
C82 C81 C88 C87 1.7(5) . .
C74 C81 C88 C87 -177.9(3) . .
C71 C74 C91 C92 141.7(3) . .
C81 C74 C91 C92 -38.7(5) . .
C71 C74 C91 C98 -36.9(5) . .
C81 C74 C91 C98 142.6(3) . .
C98 C91 C92 C93 1.3(5) . .
C74 C91 C92 C93 -177.4(3) . .
C91 C92 C93 C94 0.7(5) . .
C92 C93 C94 C97 -3.2(5) . .
C92 C93 C94 C95 176.5(3) . .
C97 C94 C95 N96 138(4) . .
C93 C94 C95 N96 -42(4) . .
C94 C95 N96 Cu1 18(5) . .
N26 Cu1 N96 C95 -170.9(10) . .
N115 Cu1 N96 C95 -43.6(10) 7_755 .
N136 Cu1 N96 C95 66.8(10) 4_645 .
C93 C94 C97 C98 3.5(5) . .
C95 C94 C97 C98 -176.1(3) . .
C94 C97 C98 C91 -1.5(5) . .
C92 C91 C98 C97 -0.9(5) . .
C74 C91 C98 C97 177.8(3) . .
C72 C75 C101 C102 -33.7(5) . .
C110 C75 C101 C102 149.8(3) . .
C72 C75 C101 C108 144.5(3) . .
C110 C75 C101 C108 -32.0(5) . .
C108 C101 C102 C103 -4.0(5) . .
C75 C101 C102 C103 174.2(3) . .
C101 C102 C103 C104 0.5(5) . .
C102 C103 C104 C107 2.4(5) . .
C102 C103 C104 C105 -176.6(3) . .
C103 C104 C105 N106 99(12) . .
C107 C104 C105 N106 -80(12) . .
C103 C104 C107 C108 -1.6(6) . .
C105 C104 C107 C108 177.4(3) . .
C104 C107 C108 C101 -2.1(6) . .
C102 C101 C108 C107 4.8(5) . .
C75 C101 C108 C107 -173.4(3) . .
C72 C75 C110 C111 136.9(3) . .
C101 C75 C110 C111 -46.6(5) . .
C72 C75 C110 C117 -42.8(5) . .
C101 C75 C110 C117 133.8(3) . .
C117 C110 C111 C112 2.7(5) . .
C75 C110 C111 C112 -177.0(3) . .
C110 C111 C112 C113 -2.9(5) . .
C111 C112 C113 C116 0.4(5) . .
C111 C112 C113 C114 177.1(3) . .
C116 C113 C114 N115 4(6) . .
C112 C113 C114 N115 -172(100) . .
C113 C114 N115 Cu1 43(7) . 7_765
C112 C113 C116 C117 2.2(5) . .
C114 C113 C116 C117 -174.5(3) . .
C113 C116 C117 C110 -2.3(5) . .
C111 C110 C117 C116 0.0(5) . .
C75 C110 C117 C116 179.6(3) . .
C73 C76 C121 C128 139.5(4) . .
C131 C76 C121 C128 -36.1(5) . .
C73 C76 C121 C122 -41.2(5) . .
C131 C76 C121 C122 143.2(3) . .
C128 C121 C122 C123 -1.4(5) . .
C76 C121 C122 C123 179.3(3) . .
C121 C122 C123 C124 0.0(5) . .
C122 C123 C124 C127 0.0(6) . .
C122 C123 C124 C125 180.0(4) . .
C123 C124 C125 N126 146(12) . .
C127 C124 C125 N126 -34(12) . .
C123 C124 C127 C128 1.4(6) . .
C125 C124 C127 C128 -178.6(4) . .
C122 C121 C128 C127 2.8(6) . .
C76 C121 C128 C127 -177.8(4) . .
C124 C127 C128 C121 -2.8(6) . .
C73 C76 C131 C132 140.5(4) . .
C121 C76 C131 C132 -43.8(5) . .
C73 C76 C131 C138 -36.9(5) . .
C121 C76 C131 C138 138.8(4) . .
C138 C131 C132 C133 0.7(6) . .
C76 C131 C132 C133 -176.7(3) . .
C131 C132 C133 C134 -0.2(6) . .
C132 C133 C134 C137 -0.6(6) . .
C132 C133 C134 C135 177.6(4) . .
C133 C134 C135 N136 178(100) . .
C137 C134 C135 N136 -4(10) . .
C134 C135 N136 Cu1 11(11) . 4_655
C133 C134 C137 C138 0.8(6) . .
C135 C134 C137 C138 -177.4(4) . .
C134 C137 C138 C131 -0.3(6) . .
C132 C131 C138 C137 -0.4(6) . .
C76 C131 C138 C137 177.0(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 -0.007 0.010 13091 5268 ' '
