#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529091.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_1529091
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Ronson, Tanya K.'
'Hardie, Michaele J.'
_publ_section_title
;
 Copper coordination polymers from cavitand ligands: hierarchical spaces
 from cage and capsule motifs, and other topologies
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5779
_journal_paper_doi               10.1039/C5SC01801C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C108 H102 Cu2 F12 N10 O36 S4'
_chemical_formula_weight         2599.32
_chemical_name_systematic
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper triflate
;
_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
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.787(2)
_cell_angle_beta                 93.193(2)
_cell_angle_gamma                102.088(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4856(3)
_cell_length_b                   18.0721(4)
_cell_length_c                   30.4166(7)
_cell_measurement_temperature    120(2)
_cell_volume                     7704.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52923
_diffrn_reflns_theta_full        62.21
_diffrn_reflns_theta_max         62.21
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.7484
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.440
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         23197
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1063
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                16042
_reflns_number_total             23197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01801c2.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529088--1529094.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1529091
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
Cu1 Cu 0.96962(5) 0.52390(3) 0.29794(3) 0.0602(3) Uani 1 1 d .
S1 S 0.64548(11) 0.14539(11) 0.34711(7) 0.0884(5) Uani 1 1 d .
F1 F 0.7702(3) 0.1468(3) 0.28876(17) 0.1207(14) Uani 1 1 d .
O1 O 0.6271(4) 0.7375(3) 0.01247(16) 0.1130(17) Uani 1 1 d .
N1 N 0.8466(4) 0.9493(4) -0.13027(15) 0.0904(17) Uani 1 1 d .
C1 C 0.4714(3) 0.8893(3) 0.07309(14) 0.0508(11) Uani 1 1 d .
Cu2 Cu 2.09251(6) 1.04031(7) 0.18759(2) 0.0874(4) Uani 1 1 d .
S2 S 2.04142(17) 1.21865(17) 0.16684(7) 0.1171(7) Uani 1 1 d .
F2 F 0.8217(3) 0.2200(3) 0.34961(16) 0.1274(16) Uani 1 1 d .
O2 O 0.6261(3) 0.8703(3) -0.01934(12) 0.0950(14) Uani 1 1 d .
N2 N 0.9006(3) 0.5998(2) 0.27583(14) 0.0561(10) Uani 1 1 d .
C2 C 0.5261(4) 0.9026(3) 0.03753(15) 0.0598(12) Uani 1 1 d .
H2 H 0.5289 0.9494 0.0257 0.072 Uiso 1 1 calc R
S3 S 2.14795(11) 0.85789(13) 0.18979(6) 0.0917(6) Uani 1 1 d .
F3 F 0.8049(3) 0.1007(3) 0.34614(18) 0.1283(18) Uani 1 1 d .
O3 O 0.7628(4) 0.8957(6) 0.02120(17) 0.176(4) Uani 1 1 d .
N3 N 0.8655(3) 1.4378(2) 0.26677(16) 0.0669(12) Uani 1 1 d .
C3 C 0.5768(4) 0.8522(4) 0.01824(18) 0.0729(16) Uani 1 1 d .
F4 F 1.9398(8) 1.3152(6) 0.1835(3) 0.242(4) Uani 1 1 d .
O4 O 0.6453(4) 1.1960(2) 0.11382(14) 0.0938(14) Uani 1 1 d .
N4 N 1.0679(3) 0.6105(2) 0.33234(14) 0.0533(10) Uani 1 1 d .
C4 C 0.5765(4) 0.7844(4) 0.03424(19) 0.0747(16) Uani 1 1 d .
F5 F 1.8606(5) 1.2031(5) 0.1585(3) 0.199(3) Uani 1 1 d .
O5 O 0.6527(3) 1.19911(19) 0.20263(12) 0.0681(9) Uani 1 1 d .
N5 N 1.9570(3) 0.5525(2) 0.68352(15) 0.0632(11) Uani 1 1 d .
C5 C 0.5223(4) 0.7677(4) 0.06988(17) 0.0702(14) Uani 1 1 d .
H5 H 0.5197 0.7205 0.0810 0.084 Uiso 1 1 calc R
F6 F 1.9253(6) 1.2317(6) 0.2260(3) 0.214(4) Uani 1 1 d .
O6 O 0.5670(3) 1.2824(3) 0.18154(18) 0.1016(15) Uani 1 1 d .
N6 N 2.0369(3) 1.0357(3) 0.24570(14) 0.0740(14) Uani 1 1 d .
C6 C 0.4720(3) 0.8189(3) 0.08931(15) 0.0577(12) Uani 1 1 d .
F7 F 2.1441(4) 0.8548(4) 0.27568(16) 0.153(2) Uani 1 1 d .
O7 O 0.6828(3) 0.8718(3) 0.28207(13) 0.0798(11) Uani 1 1 d .
N7 N 1.8323(3) 0.9078(4) 0.12770(15) 0.0830(15) Uani 1 1 d .
C7 C 0.4220(4) 0.7984(3) 0.12971(15) 0.0559(11) Uani 1 1 d .
H7A H 0.3676 0.8235 0.1320 0.067 Uiso 1 1 calc R
H7B H 0.3970 0.7425 0.1263 0.067 Uiso 1 1 calc R
F8 F 2.1713(3) 0.7544(4) 0.2403(2) 0.148(2) Uani 1 1 d .
O8 O 0.6622(2) 0.7390(2) 0.22895(12) 0.0649(9) Uani 1 1 d .
N8 N 2.3458(4) 1.1780(5) 0.2531(2) 0.112(2) Uani 1 1 d .
C8 C 0.4866(3) 0.8223(2) 0.17162(14) 0.0430(9) Uani 1 1 d .
F9 F 2.2801(3) 0.8579(3) 0.25190(16) 0.1326(18) Uani 1 1 d .
O9 O 0.7975(3) 0.8153(2) 0.21172(15) 0.0768(11) Uani 1 1 d .
N9 N 0.8843(6) 0.3003(5) 0.4465(3) 0.131(3) Uani 1 1 d .
C9 C 0.5452(3) 0.7748(3) 0.18306(15) 0.0508(11) Uani 1 1 d .
H9 H 0.5403 0.7273 0.1649 0.061 Uiso 1 1 calc R
O10 O 1.0616(3) 0.5314(2) 0.23351(15) 0.0892(13) Uani 1 1 d .
C10 C 0.6090(3) 0.7930(3) 0.21878(18) 0.0586(12) Uani 1 1 d .
O11 O 0.8818(3) 0.5176(2) 0.36222(14) 0.0798(11) Uani 1 1 d .
C11 C 0.6184(4) 0.8597(3) 0.24649(15) 0.0566(12) Uani 1 1 d .
O12 O 1.4289(2) 0.8653(2) 0.36601(10) 0.0614(9) Uani 1 1 d .
C12 C 0.5602(3) 0.9099(3) 0.23634(16) 0.0584(12) Uani 1 1 d .
H12 H 0.5663 0.9573 0.2547 0.070 Uiso 1 1 calc R
O13 O 1.3514(2) 0.76962(17) 0.42013(11) 0.0556(8) Uani 1 1 d .
C13 C 0.4926(3) 0.8906(3) 0.19903(14) 0.0499(11) Uani 1 1 d .
O14 O 1.2506(2) 0.8494(2) 0.42481(14) 0.0743(11) Uani 1 1 d .
C14 C 0.4350(3) 0.9486(3) 0.19172(15) 0.0527(11) Uani 1 1 d .
H14A H 0.3758 0.9226 0.1734 0.063 Uiso 1 1 calc R
H14B H 0.4170 0.9693 0.2208 0.063 Uiso 1 1 calc R
O15 O 1.5890(3) 0.6697(2) 0.60112(14) 0.0754(11) Uani 1 1 d .
C15 C 0.4838(3) 1.0138(3) 0.16948(15) 0.0501(11) Uani 1 1 d .
O16 O 1.7805(2) 0.71094(19) 0.60591(11) 0.0589(8) Uani 1 1 d .
C16 C 0.5391(3) 1.0784(3) 0.19411(15) 0.0499(11) Uani 1 1 d .
H16 H 0.5411 1.0826 0.2256 0.060 Uiso 1 1 calc R
O17 O 1.7699(3) 0.7553(2) 0.67650(13) 0.0782(11) Uani 1 1 d .
C17 C 0.5915(4) 1.1373(3) 0.17503(17) 0.0619(13) Uani 1 1 d .
O18 O 1.99313(18) 0.90880(17) 0.44390(9) 0.0451(7) Uani 1 1 d .
C18 C 0.5902(4) 1.1352(3) 0.12913(19) 0.0701(15) Uani 1 1 d .
O19 O 1.89820(19) 0.96840(18) 0.38407(9) 0.0465(7) Uani 1 1 d .
C19 C 0.5312(4) 1.0708(3) 0.10262(19) 0.0724(15) Uani 1 1 d .
H19 H 0.5272 1.0684 0.0712 0.087 Uiso 1 1 calc R
O20 O 1.9876(2) 1.08664(18) 0.40658(9) 0.0499(7) Uani 1 1 d .
C20 C 0.4791(4) 1.0110(3) 0.12210(17) 0.0599(12) Uani 1 1 d .
O21 O 1.9815(3) 0.9668(3) 0.15543(11) 0.0865(13) Uani 1 1 d .
C21 C 0.4198(4) 0.9463(3) 0.09101(16) 0.0622(13) Uani 1 1 d .
H21A H 0.3668 0.9206 0.1068 0.075 Uiso 1 1 calc R
H21B H 0.3921 0.9672 0.0660 0.075 Uiso 1 1 calc R
O22 O 2.2037(3) 1.1181(3) 0.21699(13) 0.1049(16) Uani 1 1 d .
C22 C 0.6290(8) 0.6641(5) 0.0312(3) 0.142(4) Uani 1 1 d .
H22A H 0.6518 0.6757 0.0628 0.213 Uiso 1 1 calc R
H22B H 0.6715 0.6372 0.0151 0.213 Uiso 1 1 calc R
H22C H 0.5650 0.6318 0.0281 0.213 Uiso 1 1 calc R
O23 O 0.5922(4) 0.0783(3) 0.3142(3) 0.137(2) Uani 1 1 d .
C23 C 0.7174(5) 0.8997(7) -0.0125(2) 0.140(4) Uani 1 1 d .
O24 O 0.6244(3) 0.2135(3) 0.33775(18) 0.0957(14) Uani 1 1 d .
C24 C 0.7602(5) 0.9146(6) -0.0547(2) 0.109(3) Uani 1 1 d .
O25 O 0.6520(4) 0.1299(6) 0.3886(2) 0.193(4) Uani 1 1 d .
C25 C 0.8585(7) 0.9207(7) -0.0559(3) 0.152(4) Uani 1 1 d .
H25 H 0.8956 0.9139 -0.0306 0.183 Uiso 1 1 calc R
O26 O 2.0241(4) 1.1421(3) 0.17548(16) 0.1075(16) Uani 1 1 d .
C26 C 0.9000(7) 0.9366(8) -0.0941(3) 0.164(5) Uani 1 1 d .
H26 H 0.9659 0.9389 -0.0957 0.197 Uiso 1 1 calc R
O27 O 2.1111(6) 1.2641(6) 0.1968(3) 0.184(3) Uani 1 1 d .
C27 C 0.7568(5) 0.9290(5) -0.1295(2) 0.098(2) Uani 1 1 d .
H27 H 0.7185 0.9267 -0.1562 0.117 Uiso 1 1 calc R
O28 O 2.0450(7) 1.2315(5) 0.1227(2) 0.175(3) Uani 1 1 d .
C28 C 0.7127(5) 0.9105(5) -0.0926(2) 0.101(2) Uani 1 1 d .
H28 H 0.6456 0.8943 -0.0947 0.122 Uiso 1 1 calc R
O29 O 2.1698(3) 0.9420(3) 0.19971(13) 0.0853(12) Uani 1 1 d .
C29 C 0.7151(6) 0.9513(6) 0.3021(3) 0.123(3) Uani 1 1 d .
H29A H 0.7300 0.9837 0.2787 0.185 Uiso 1 1 calc R
H29B H 0.7719 0.9562 0.3222 0.185 Uiso 1 1 calc R
H29C H 0.6650 0.9671 0.3188 0.185 Uiso 1 1 calc R
O30 O 2.0495(3) 0.8212(4) 0.18493(17) 0.1132(17) Uani 1 1 d .
C30 C 0.7579(4) 0.7603(3) 0.22666(19) 0.0678(14) Uani 1 1 d .
O31 O 2.2056(3) 0.8291(3) 0.15720(18) 0.1105(17) Uani 1 1 d .
C31 C 0.8063(3) 0.7026(3) 0.24326(17) 0.0577(12) Uani 1 1 d .
C32 C 0.7581(4) 0.6441(3) 0.2645(2) 0.0669(14) Uani 1 1 d .
H32 H 0.6923 0.6384 0.2679 0.080 Uiso 1 1 calc R
C33 C 0.8079(4) 0.5945(3) 0.2804(2) 0.0677(14) Uani 1 1 d .
H33 H 0.7752 0.5548 0.2952 0.081 Uiso 1 1 calc R
C34 C 0.9470(4) 0.6570(3) 0.25483(18) 0.0597(12) Uani 1 1 d .
H34 H 1.0126 0.6613 0.2512 0.072 Uiso 1 1 calc R
C35 C 0.9010(4) 0.7091(3) 0.23859(18) 0.0614(13) Uani 1 1 d .
H35 H 0.9349 0.7491 0.2243 0.074 Uiso 1 1 calc R
C36 C 0.6277(11) 1.2008(8) 0.0671(3) 0.221(8) Uani 1 1 d .
H36A H 0.6494 1.1597 0.0494 0.332 Uiso 1 1 calc R
H36B H 0.6621 1.2503 0.0603 0.332 Uiso 1 1 calc R
H36C H 0.5596 1.1956 0.0599 0.332 Uiso 1 1 calc R
C37 C 0.6360(4) 1.2692(4) 0.2005(2) 0.0771(16) Uani 1 1 d .
C38 C 0.7154(4) 1.3263(3) 0.2243(2) 0.0767(16) Uani 1 1 d .
C39 C 0.7499(4) 1.3226(3) 0.2663(2) 0.0748(16) Uani 1 1 d .
H39 H 0.7233 1.2811 0.2814 0.090 Uiso 1 1 calc R
C40 C 0.8254(4) 1.3807(3) 0.2873(2) 0.0714(15) Uani 1 1 d .
H40 H 0.8479 1.3785 0.3170 0.086 Uiso 1 1 calc R
C41 C 0.8327(5) 1.4390(4) 0.2241(2) 0.0831(18) Uani 1 1 d .
H41 H 0.8646 1.4781 0.2086 0.100 Uiso 1 1 calc R
C42 C 0.7571(5) 1.3874(4) 0.2022(2) 0.0901(19) Uani 1 1 d .
H42 H 0.7335 1.3925 0.1732 0.108 Uiso 1 1 calc R
C43 C 1.5764(2) 0.9509(2) 0.47033(13) 0.0361(9) Uani 1 1 d .
C44 C 1.5443(3) 0.9385(3) 0.42584(14) 0.0437(10) Uani 1 1 d .
H44 H 1.5749 0.9714 0.4064 0.052 Uiso 1 1 calc R
C45 C 1.4689(3) 0.8797(3) 0.40895(14) 0.0461(10) Uani 1 1 d .
C46 C 1.4278(3) 0.8316(2) 0.43768(16) 0.0477(10) Uani 1 1 d .
C47 C 1.4581(3) 0.8411(2) 0.48180(15) 0.0446(10) Uani 1 1 d .
H47 H 1.4279 0.8067 0.5006 0.054 Uiso 1 1 calc R
C48 C 1.5332(3) 0.9013(2) 0.49940(13) 0.0377(9) Uani 1 1 d .
C49 C 1.5597(3) 0.9126(2) 0.54889(13) 0.0392(9) Uani 1 1 d .
H49A H 1.5009 0.9033 0.5644 0.047 Uiso 1 1 calc R
H49B H 1.5926 0.9665 0.5581 0.047 Uiso 1 1 calc R
C50 C 1.6226(3) 0.8616(2) 0.56394(12) 0.0380(9) Uani 1 1 d .
C51 C 1.5771(3) 0.7904(3) 0.57460(15) 0.0490(10) Uani 1 1 d .
H51 H 1.5098 0.7765 0.5719 0.059 Uiso 1 1 calc R
C52 C 1.6276(3) 0.7406(3) 0.58884(16) 0.0548(11) Uani 1 1 d .
C53 C 1.7263(3) 0.7618(3) 0.59246(15) 0.0501(11) Uani 1 1 d .
C54 C 1.7715(3) 0.8314(3) 0.58242(14) 0.0449(10) Uani 1 1 d .
H54 H 1.8387 0.8448 0.5852 0.054 Uiso 1 1 calc R
C55 C 1.7205(3) 0.8834(2) 0.56801(12) 0.0369(9) Uani 1 1 d .
C56 C 1.7757(3) 0.9593(2) 0.55784(12) 0.0372(9) Uani 1 1 d .
H56A H 1.7378 0.9982 0.5645 0.045 Uiso 1 1 calc R
H56B H 1.8346 0.9744 0.5779 0.045 Uiso 1 1 calc R
C57 C 1.8018(3) 0.9597(2) 0.51044(13) 0.0362(8) Uani 1 1 d .
C58 C 1.8816(3) 0.9309(2) 0.49905(12) 0.0368(9) Uani 1 1 d .
H58 H 1.9131 0.9087 0.5206 0.044 Uiso 1 1 calc R
C59 C 1.9155(3) 0.9339(2) 0.45768(13) 0.0421(9) Uani 1 1 d .
C60 C 1.8657(3) 0.9655(2) 0.42673(12) 0.0395(9) Uani 1 1 d .
C61 C 1.7875(3) 0.9930(2) 0.43655(13) 0.0391(9) Uani 1 1 d .
H61 H 1.7563 1.0146 0.4147 0.047 Uiso 1 1 calc R
C62 C 1.7528(3) 0.9898(2) 0.47819(13) 0.0369(9) Uani 1 1 d .
C63 C 1.6604(3) 1.0159(2) 0.48562(13) 0.0369(9) Uani 1 1 d .
H63A H 1.6585 1.0336 0.5176 0.044 Uiso 1 1 calc R
H63B H 1.6573 1.0592 0.4689 0.044 Uiso 1 1 calc R
C64 C 1.4618(10) 0.9123(9) 0.3392(3) 0.262(11) Uani 1 1 d .
H64A H 1.4663 0.9647 0.3532 0.392 Uiso 1 1 calc R
H64B H 1.4193 0.9024 0.3119 0.392 Uiso 1 1 calc R
H64C H 1.5248 0.9055 0.3319 0.392 Uiso 1 1 calc R
C65 C 1.2682(3) 0.7887(3) 0.41171(17) 0.0571(12) Uani 1 1 d .
C66 C 1.1993(3) 0.7246(3) 0.38378(16) 0.0525(11) Uani 1 1 d .
C67 C 1.1027(4) 0.7226(3) 0.3851(2) 0.0735(16) Uani 1 1 d .
H67 H 1.0807 0.7603 0.4035 0.088 Uiso 1 1 calc R
C68 C 1.0403(4) 0.6639(3) 0.3588(2) 0.0687(15) Uani 1 1 d .
H68 H 0.9744 0.6617 0.3596 0.082 Uiso 1 1 calc R
C69 C 1.1624(3) 0.6144(3) 0.33037(18) 0.0576(12) Uani 1 1 d .
H69 H 1.1824 0.5775 0.3103 0.069 Uiso 1 1 calc R
C70 C 1.2301(3) 0.6695(2) 0.35624(16) 0.0509(11) Uani 1 1 d .
H70 H 1.2957 0.6698 0.3553 0.061 Uiso 1 1 calc R
C71 C 1.4882(4) 0.6460(4) 0.5968(3) 0.103(2) Uani 1 1 d .
H71A H 1.4611 0.6825 0.6157 0.155 Uiso 1 1 calc R
H71B H 1.4696 0.5952 0.6061 0.155 Uiso 1 1 calc R
H71C H 1.4647 0.6442 0.5658 0.155 Uiso 1 1 calc R
C72 C 1.7966(4) 0.7127(3) 0.64975(18) 0.0578(12) Uani 1 1 d .
C73 C 1.8515(4) 0.6547(3) 0.66049(17) 0.0580(12) Uani 1 1 d .
C74 C 1.8834(4) 0.6569(3) 0.7044(2) 0.0713(15) Uani 1 1 d .
H74 H 1.8700 0.6932 0.7271 0.086 Uiso 1 1 calc R
C75 C 1.9351(5) 0.6047(3) 0.7139(2) 0.0805(17) Uani 1 1 d .
H75 H 1.9571 0.6055 0.7440 0.097 Uiso 1 1 calc R
C76 C 1.9233(4) 0.5508(3) 0.6428(2) 0.0741(16) Uani 1 1 d .
H76 H 1.9352 0.5121 0.6213 0.089 Uiso 1 1 calc R
C77 C 1.8709(4) 0.6010(3) 0.6283(2) 0.0706(14) Uani 1 1 d .
H77 H 1.8498 0.5984 0.5979 0.085 Uiso 1 1 calc R
C78 C 2.0399(3) 0.8721(3) 0.47461(15) 0.0470(10) Uani 1 1 d .
H78A H 2.0534 0.9046 0.5034 0.070 Uiso 1 1 calc R
H78B H 2.0993 0.8635 0.4633 0.070 Uiso 1 1 calc R
H78C H 1.9989 0.8230 0.4782 0.070 Uiso 1 1 calc R
C79 C 1.9589(3) 1.0342(3) 0.37833(14) 0.0477(11) Uani 1 1 d .
C80 C 1.9845(3) 1.0319(3) 0.33117(14) 0.0517(11) Uani 1 1 d .
C81 C 1.9727(3) 0.9644(3) 0.30257(16) 0.0571(12) Uani 1 1 d .
H81 H 1.9458 0.9166 0.3117 0.069 Uiso 1 1 calc R
C82 C 2.0015(4) 0.9692(4) 0.26021(16) 0.0675(15) Uani 1 1 d .
H82 H 1.9959 0.9233 0.2405 0.081 Uiso 1 1 calc R
C83 C 2.0442(4) 1.1021(4) 0.27367(18) 0.0753(16) Uani 1 1 d .
H83 H 2.0659 1.1496 0.2631 0.090 Uiso 1 1 calc R
C84 C 2.0208(4) 1.1015(4) 0.31674(16) 0.0670(14) Uani 1 1 d .
H84 H 2.0292 1.1479 0.3363 0.080 Uiso 1 1 calc R
C85 C 1.8916(4) 0.9612(4) 0.15354(17) 0.0775(17) Uani 1 1 d .
C86 C 1.8405(4) 1.0099(5) 0.1801(2) 0.099(2) Uani 1 1 d .
H86A H 1.8695 1.0646 0.1800 0.118 Uiso 1 1 calc R
H86B H 1.8398 0.9986 0.2111 0.118 Uiso 1 1 calc R
C87 C 1.7426(5) 0.9898(6) 0.1572(3) 0.106(2) Uani 1 1 d .
H87A H 1.6945 0.9880 0.1792 0.127 Uiso 1 1 calc R
H87B H 1.7338 1.0276 0.1372 0.127 Uiso 1 1 calc R
C88 C 1.7347(4) 0.9138(5) 0.1317(2) 0.086(2) Uani 1 1 d .
H88A H 1.7008 0.8732 0.1477 0.104 Uiso 1 1 calc R
H88B H 1.7008 0.9103 0.1021 0.104 Uiso 1 1 calc R
C89 C 1.8615(7) 0.8417(6) 0.1029(3) 0.129(3) Uani 1 1 d .
H89A H 1.9296 0.8461 0.1094 0.193 Uiso 1 1 calc R
H89B H 1.8477 0.8413 0.0710 0.193 Uiso 1 1 calc R
H89C H 1.8265 0.7943 0.1120 0.193 Uiso 1 1 calc R
C94 C 0.8589(6) 0.3513(6) 0.4252(4) 0.132(4) Uani 1 1 d .
C95 C 0.7599(9) 0.3507(10) 0.4330(5) 0.202(6) Uani 1 1 d .
H95A H 0.7180 0.3314 0.4054 0.242 Uiso 1 1 calc R
H95B H 0.7522 0.4027 0.4441 0.242 Uiso 1 1 calc R
C90 C 2.1888(6) 0.8314(7) 0.2409(3) 0.128(3) Uani 1 1 d .
C96 C 0.7370(14) 0.2966(13) 0.4686(8) 0.301(14) Uani 1 1 d .
H96A H 0.7315 0.3259 0.4976 0.361 Uiso 1 1 calc R
H96B H 0.6766 0.2591 0.4597 0.361 Uiso 1 1 calc R
C97 C 0.8147(10) 0.2586(9) 0.4714(5) 0.184(6) Uani 1 1 d .
H97A H 0.8394 0.2612 0.5027 0.221 Uiso 1 1 calc R
H97B H 0.7950 0.2044 0.4582 0.221 Uiso 1 1 calc R
C98 C 0.9760(8) 0.2780(7) 0.4413(6) 0.191(6) Uani 1 1 d .
H98A H 1.0038 0.2978 0.4152 0.287 Uiso 1 1 calc R
H98B H 0.9660 0.2222 0.4374 0.287 Uiso 1 1 calc R
H98C H 1.0191 0.2993 0.4679 0.287 Uiso 1 1 calc R
C99 C 0.7664(5) 0.1520(4) 0.3329(3) 0.099(2) Uani 1 1 d .
C100 C 1.9453(12) 1.2448(9) 0.1832(5) 0.172(5) Uani 1 1 d .
C101 C 2.2688(5) 1.1231(5) 0.2469(2) 0.100(2) Uani 1 1 d .
C102 C 2.2751(7) 1.0768(5) 0.2810(3) 0.118(3) Uani 1 1 d .
H10A H 2.2641 1.0224 0.2682 0.142 Uiso 1 1 calc R
H10B H 2.2270 1.0825 0.3023 0.142 Uiso 1 1 calc R
C103 C 2.3721(6) 1.1029(6) 0.3037(2) 0.102(2) Uani 1 1 d .
H10C H 2.3700 1.1058 0.3363 0.123 Uiso 1 1 calc R
H10D H 2.4128 1.0675 0.2938 0.123 Uiso 1 1 calc R
C104 C 2.4083(6) 1.1793(7) 0.2909(3) 0.120(3) Uani 1 1 d .
H10E H 2.4037 1.2203 0.3148 0.144 Uiso 1 1 calc R
H10F H 2.4748 1.1857 0.2833 0.144 Uiso 1 1 calc R
C105 C 2.3544(9) 1.2458(10) 0.2274(4) 0.220(8) Uani 1 1 d .
H10G H 2.2962 1.2404 0.2081 0.330 Uiso 1 1 calc R
H10H H 2.4083 1.2477 0.2091 0.330 Uiso 1 1 calc R
H10I H 2.3643 1.2930 0.2482 0.330 Uiso 1 1 calc R
O124 O 0.9044(5) 0.3907(4) 0.4006(2) 0.137(2) Uani 1 1 d .
C91 C 1.7575(7) 0.7554(6) 0.4008(4) 0.121(3) Uiso 1 1 d D
C92 C 1.6832(8) 0.7752(6) 0.4242(4) 0.135(3) Uiso 1 1 d .
H92A H 1.6238 0.7636 0.4046 0.162 Uiso 1 1 calc R
H92B H 1.6985 0.8303 0.4355 0.162 Uiso 1 1 calc R
C93 C 1.6723(11) 0.7277(8) 0.4628(5) 0.182(5) Uiso 1 1 d .
H93A H 1.6567 0.7579 0.4897 0.218 Uiso 1 1 calc R
H93B H 1.6214 0.6812 0.4549 0.218 Uiso 1 1 calc R
C106 C 1.8874(11) 0.7011(8) 0.4242(5) 0.190(5) Uiso 1 1 d .
H10J H 1.8886 0.6604 0.4001 0.285 Uiso 1 1 calc R
H10K H 1.8976 0.6831 0.4529 0.285 Uiso 1 1 calc R
H10L H 1.9376 0.7457 0.4216 0.285 Uiso 1 1 calc R
O107 O 1.8108(13) 0.7782(10) 0.3624(6) 0.314(7) Uiso 1 1 d .
N13 N 1.7997(14) 0.7213(10) 0.4215(6) 0.252(6) Uiso 1 1 d D
C108 C 1.7552(15) 0.7095(12) 0.4698(7) 0.247(8) Uiso 1 1 d D
H10M H 1.7476 0.6561 0.4759 0.296 Uiso 1 1 calc R
H10N H 1.7948 0.7442 0.4946 0.296 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2 Cu1 N4 89.94(15) . .
N2 Cu1 N5 176.34(19) . 2_866
N4 Cu1 N5 90.49(15) . 2_866
N2 Cu1 N3 89.44(15) . 1_545
N4 Cu1 N3 176.2(2) . 1_545
N5 Cu1 N3 90.38(16) 2_866 1_545
N2 Cu1 O11 91.48(16) . .
N4 Cu1 O11 89.07(16) . .
N5 Cu1 O11 92.16(17) 2_866 .
N3 Cu1 O11 87.20(18) 1_545 .
N2 Cu1 O10 88.98(17) . .
N4 Cu1 O10 89.95(16) . .
N5 Cu1 O10 87.38(18) 2_866 .
N3 Cu1 O10 93.79(18) 1_545 .
O11 Cu1 O10 178.91(15) . .
O25 S1 O24 120.9(5) . .
O25 S1 O23 113.8(6) . .
O24 S1 O23 111.6(3) . .
O25 S1 C99 101.2(4) . .
O24 S1 C99 104.3(3) . .
O23 S1 C99 102.0(4) . .
C4 O1 C22 116.0(5) . .
C27 N1 C26 116.0(6) . .
C27 N1 Cu2 121.6(4) . 2_875
C26 N1 Cu2 118.4(5) . 2_875
C2 C1 C6 114.5(5) . .
C2 C1 C21 120.0(5) . .
C6 C1 C21 125.4(4) . .
O21 Cu2 N6 92.81(17) . .
O21 Cu2 O22 176.5(2) . .
N6 Cu2 O22 89.60(19) . .
O21 Cu2 N1 90.19(18) . 2_875
N6 Cu2 N1 176.7(2) . 2_875
O22 Cu2 N1 87.34(19) . 2_875
O21 Cu2 O26 91.0(2) . .
N6 Cu2 O26 90.2(2) . .
O22 Cu2 O26 86.5(2) . .
N1 Cu2 O26 88.5(2) 2_875 .
O21 Cu2 O29 91.74(18) . .
N6 Cu2 O29 91.26(19) . .
O22 Cu2 O29 90.7(2) . .
N1 Cu2 O29 89.9(2) 2_875 .
O26 Cu2 O29 176.82(17) . .
O27 S2 O28 116.6(6) . .
O27 S2 O26 110.9(5) . .
O28 S2 O26 117.5(4) . .
O27 S2 C100 102.3(7) . .
O28 S2 C100 105.5(7) . .
O26 S2 C100 101.4(7) . .
C23 O2 C3 117.2(5) . .
C33 N2 C34 118.3(4) . .
C33 N2 Cu1 121.5(3) . .
C34 N2 Cu1 120.2(3) . .
C3 C2 C1 124.2(5) . .
O30 S3 O31 115.6(3) . .
O30 S3 O29 116.1(3) . .
O31 S3 O29 113.6(3) . .
O30 S3 C90 103.0(3) . .
O31 S3 C90 104.5(5) . .
O29 S3 C90 101.5(4) . .
C40 N3 C41 118.0(5) . .
C40 N3 Cu1 121.5(4) . 1_565
C41 N3 Cu1 120.4(4) . 1_565
C4 C3 C2 120.5(5) . .
C4 C3 O2 120.3(6) . .
C2 C3 O2 119.1(6) . .
C18 O4 C36 115.3(5) . .
C68 N4 C69 118.5(4) . .
C68 N4 Cu1 119.5(3) . .
C69 N4 Cu1 121.9(3) . .
O1 C4 C3 116.3(5) . .
O1 C4 C5 125.8(6) . .
C3 C4 C5 117.8(5) . .
C37 O5 C17 116.9(4) . .
C76 N5 C75 116.6(5) . .
C76 N5 Cu1 122.7(4) . 2_866
C75 N5 Cu1 120.6(4) . 2_866
C6 C5 C4 121.3(6) . .
C82 N6 C83 118.9(4) . .
C82 N6 Cu2 121.9(4) . .
C83 N6 Cu2 118.8(4) . .
C5 C6 C1 121.5(5) . .
C5 C6 C7 117.3(5) . .
C1 C6 C7 121.1(5) . .
C11 O7 C29 115.4(5) . .
C85 N7 C88 112.3(6) . .
C85 N7 C89 122.5(6) . .
C88 N7 C89 124.4(6) . .
C8 C7 C6 112.0(4) . .
C30 O8 C10 116.1(4) . .
C101 N8 C104 116.8(8) . .
C101 N8 C105 120.2(8) . .
C104 N8 C105 121.5(9) . .
C9 C8 C13 118.1(4) . .
C9 C8 C7 118.5(4) . .
C13 C8 C7 123.4(4) . .
C94 N9 C97 116.9(10) . .
C94 N9 C98 122.1(9) . .
C97 N9 C98 120.5(10) . .
C10 C9 C8 122.9(5) . .
C9 C10 C11 121.3(5) . .
C9 C10 O8 118.6(5) . .
C11 C10 O8 119.9(4) . .
O7 C11 C10 116.8(4) . .
O7 C11 C12 125.3(5) . .
C10 C11 C12 118.0(4) . .
C64 O12 C45 117.4(5) . .
C11 C12 C13 120.8(5) . .
C65 O13 C46 115.3(3) . .
C8 C13 C12 118.9(4) . .
C8 C13 C14 125.3(4) . .
C12 C13 C14 115.8(4) . .
C15 C14 C13 114.7(4) . .
C52 O15 C71 117.0(4) . .
C16 C15 C20 117.1(4) . .
C16 C15 C14 120.7(4) . .
C20 C15 C14 122.1(4) . .
C72 O16 C53 115.7(4) . .
C15 C16 C17 122.8(4) . .
C16 C17 C18 121.3(4) . .
C16 C17 O5 119.5(4) . .
C18 C17 O5 119.1(5) . .
C59 O18 C78 116.4(3) . .
O4 C18 C17 116.5(5) . .
O4 C18 C19 126.1(5) . .
C17 C18 C19 117.5(5) . .
C79 O19 C60 115.7(3) . .
C20 C19 C18 121.0(5) . .
C19 C20 C15 120.3(5) . .
C19 C20 C21 116.3(5) . .
C15 C20 C21 123.4(4) . .
C85 O21 Cu2 134.8(5) . .
C1 C21 C20 114.2(4) . .
C101 O22 Cu2 138.2(6) . .
O3 C23 O2 122.4(6) . .
O3 C23 C24 123.5(7) . .
O2 C23 C24 111.4(6) . .
C28 C24 C25 116.2(6) . .
C28 C24 C23 124.8(6) . .
C25 C24 C23 118.1(6) . .
C26 C25 C24 119.2(8) . .
S2 O26 Cu2 145.3(3) . .
C25 C26 N1 120.2(9) . .
N1 C27 C28 124.0(7) . .
C24 C28 C27 121.3(7) . .
S3 O29 Cu2 136.3(3) . .
O9 C30 O8 125.2(5) . .
O9 C30 C31 124.2(5) . .
O8 C30 C31 110.5(4) . .
C35 C31 C32 119.5(4) . .
C35 C31 C30 119.1(4) . .
C32 C31 C30 121.4(5) . .
C33 C32 C31 118.4(5) . .
N2 C33 C32 122.9(5) . .
N2 C34 C35 121.4(5) . .
C31 C35 C34 119.5(5) . .
O6 C37 O5 125.1(6) . .
O6 C37 C38 125.8(6) . .
O5 C37 C38 109.1(5) . .
C39 C38 C42 119.3(5) . .
C39 C38 C37 123.0(6) . .
C42 C38 C37 117.7(6) . .
C38 C39 C40 119.6(5) . .
N3 C40 C39 121.6(5) . .
C42 C41 N3 124.0(6) . .
C41 C42 C38 117.3(6) . .
C44 C43 C48 119.7(4) . .
C44 C43 C63 118.0(4) . .
C48 C43 C63 122.2(3) . .
C45 C44 C43 121.8(4) . .
O12 C45 C46 116.0(4) . .
O12 C45 C44 126.1(4) . .
C46 C45 C44 117.8(4) . .
C47 C46 C45 122.3(4) . .
C47 C46 O13 119.7(4) . .
C45 C46 O13 118.0(4) . .
C46 C47 C48 120.4(4) . .
C47 C48 C43 118.0(4) . .
C47 C48 C49 118.3(4) . .
C43 C48 C49 123.5(3) . .
C48 C49 C50 114.6(3) . .
C55 C50 C51 120.4(4) . .
C55 C50 C49 122.8(4) . .
C51 C50 C49 116.8(3) . .
C52 C51 C50 121.2(4) . .
C51 C52 O15 125.4(4) . .
C51 C52 C53 118.6(4) . .
O15 C52 C53 116.0(4) . .
C54 C53 C52 120.7(4) . .
C54 C53 O16 119.3(4) . .
C52 C53 O16 120.0(4) . .
C53 C54 C55 121.4(4) . .
C50 C55 C54 117.7(4) . .
C50 C55 C56 124.2(3) . .
C54 C55 C56 118.1(3) . .
C57 C56 C55 114.7(3) . .
C62 C57 C58 119.1(4) . .
C62 C57 C56 123.4(3) . .
C58 C57 C56 117.5(3) . .
C59 C58 C57 122.1(4) . .
O18 C59 C58 126.3(4) . .
O18 C59 C60 116.7(4) . .
C58 C59 C60 117.0(4) . .
C61 C60 C59 122.3(4) . .
C61 C60 O19 119.6(3) . .
C59 C60 O19 118.1(4) . .
C60 C61 C62 120.9(4) . .
C61 C62 C57 118.6(3) . .
C61 C62 C63 117.9(3) . .
C57 C62 C63 123.4(3) . .
C43 C63 C62 110.2(3) . .
O14 C65 O13 124.6(4) . .
O14 C65 C66 124.1(4) . .
O13 C65 C66 111.3(4) . .
C70 C66 C67 120.3(4) . .
C70 C66 C65 121.3(4) . .
C67 C66 C65 118.4(4) . .
C68 C67 C66 117.7(5) . .
N4 C68 C67 123.2(5) . .
N4 C69 C70 122.6(4) . .
C69 C70 C66 117.6(4) . .
O17 C72 O16 123.6(5) . .
O17 C72 C73 124.9(5) . .
O16 C72 C73 111.5(4) . .
C77 C73 C74 120.4(5) . .
C77 C73 C72 122.2(5) . .
C74 C73 C72 117.4(5) . .
C75 C74 C73 117.1(5) . .
N5 C75 C74 124.4(6) . .
N5 C76 C77 125.2(6) . .
C73 C77 C76 116.3(5) . .
O20 C79 O19 125.0(4) . .
O20 C79 C80 124.4(4) . .
O19 C79 C80 110.6(4) . .
C81 C80 C84 120.5(4) . .
C81 C80 C79 122.7(4) . .
C84 C80 C79 116.9(5) . .
C82 C81 C80 117.5(5) . .
N6 C82 C81 122.9(5) . .
N6 C83 C84 121.3(6) . .
C83 C84 C80 118.8(5) . .
O21 C85 N7 122.9(6) . .
O21 C85 C86 126.8(6) . .
N7 C85 C86 110.2(5) . .
C85 C86 C87 103.6(6) . .
C88 C87 C86 105.1(7) . .
N7 C88 C87 104.0(5) . .
O124 C94 N9 128.2(9) . .
O124 C94 C95 124.3(10) . .
N9 C94 C95 107.4(8) . .
C94 C95 C96 104.6(12) . .
F9 C90 F7 106.2(8) . .
F9 C90 F8 107.3(9) . .
F7 C90 F8 103.3(7) . .
F9 C90 S3 113.9(6) . .
F7 C90 S3 113.3(8) . .
F8 C90 S3 112.0(7) . .
C97 C96 C95 105.8(11) . .
N9 C97 C96 103.9(10) . .
F3 C99 F1 107.1(7) . .
F3 C99 F2 107.5(6) . .
F1 C99 F2 105.9(6) . .
F3 C99 S1 114.1(5) . .
F1 C99 S1 110.3(5) . .
F2 C99 S1 111.4(6) . .
F4 C100 F6 102.4(11) . .
F4 C100 F5 104.0(13) . .
F6 C100 F5 101.2(12) . .
F4 C100 S2 118.7(13) . .
F6 C100 S2 114.6(12) . .
F5 C100 S2 113.8(9) . .
O22 C101 N8 124.0(8) . .
O22 C101 C102 129.7(8) . .
N8 C101 C102 106.3(7) . .
C101 C102 C103 106.9(8) . .
C104 C103 C102 105.4(7) . .
N8 C104 C103 101.1(8) . .
N13 C91 C92 110.5(14) . .
N13 C91 O107 109.3(14) . .
C92 C91 O107 138.5(12) . .
C91 C92 C93 106.7(10) . .
C108 C93 C92 105.4(14) . .
C91 N13 C106 140.3(19) . .
C91 N13 C108 111.4(17) . .
C106 N13 C108 106.3(16) . .
C93 C108 N13 100.8(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.013(4) .
Cu1 N4 2.020(4) .
Cu1 N5 2.022(4) 2_866
Cu1 N3 2.026(4) 1_545
Cu1 O11 2.392(5) .
Cu1 O10 2.432(5) .
S1 O25 1.327(6) .
S1 O24 1.386(4) .
S1 O23 1.518(6) .
S1 C99 1.810(8) .
F1 C99 1.341(9) .
O1 C4 1.369(7) .
O1 C22 1.510(10) .
N1 C27 1.278(8) .
N1 C26 1.377(11) .
N1 Cu2 2.008(5) 2_875
C1 C2 1.390(7) .
C1 C6 1.420(7) .
C1 C21 1.467(7) .
Cu2 O21 1.983(4) .
Cu2 N6 1.986(4) .
Cu2 O22 1.991(5) .
Cu2 N1 2.008(5) 2_875
Cu2 O26 2.321(6) .
Cu2 O29 2.342(5) .
S2 O27 1.377(8) .
S2 O28 1.392(6) .
S2 O26 1.412(6) .
S2 C100 1.646(15) .
F2 C99 1.343(9) .
O2 C23 1.313(8) .
O2 C3 1.416(6) .
N2 C33 1.343(7) .
N2 C34 1.356(6) .
C2 C3 1.384(8) .
S3 O30 1.433(5) .
S3 O31 1.450(5) .
S3 O29 1.478(5) .
S3 C90 1.785(10) .
F3 C99 1.269(8) .
O3 C23 1.203(8) .
N3 C40 1.317(7) .
N3 C41 1.362(7) .
N3 Cu1 2.026(4) 1_565
C3 C4 1.370(9) .
F4 C100 1.291(15) .
O4 C18 1.362(6) .
O4 C36 1.447(10) .
N4 C68 1.324(6) .
N4 C69 1.361(6) .
C4 C5 1.398(8) .
F5 C100 1.420(16) .
O5 C37 1.346(7) .
O5 C17 1.421(6) .
N5 C76 1.300(7) .
N5 C75 1.339(7) .
N5 Cu1 2.022(4) 2_866
C5 C6 1.391(7) .
F6 C100 1.385(16) .
O6 C37 1.208(7) .
N6 C82 1.340(8) .
N6 C83 1.367(8) .
C6 C7 1.505(7) .
F7 C90 1.342(12) .
O7 C11 1.355(6) .
O7 C29 1.460(9) .
N7 C85 1.299(8) .
N7 C88 1.451(8) .
N7 C89 1.486(10) .
C7 C8 1.501(6) .
F8 C90 1.359(11) .
O8 C30 1.367(7) .
O8 C10 1.415(6) .
N8 C101 1.316(10) .
N8 C104 1.419(10) .
N8 C105 1.518(15) .
C8 C9 1.387(6) .
C8 C13 1.390(6) .
F9 C90 1.319(8) .
O9 C30 1.193(6) .
N9 C94 1.290(11) .
N9 C97 1.435(13) .
N9 C98 1.477(13) .
C9 C10 1.349(7) .
C10 C11 1.364(7) .
C11 C12 1.409(7) .
O12 C64 1.285(9) .
O12 C45 1.372(5) .
C12 C13 1.417(7) .
O13 C65 1.341(6) .
O13 C46 1.427(5) .
C13 C14 1.498(6) .
O14 C65 1.205(6) .
C14 C15 1.497(6) .
O15 C52 1.388(6) .
O15 C71 1.427(7) .
C15 C16 1.378(6) .
C15 C20 1.433(7) .
O16 C72 1.336(6) .
O16 C53 1.410(5) .
C16 C17 1.379(7) .
O17 C72 1.189(6) .
C17 C18 1.391(7) .
O18 C59 1.367(5) .
O18 C78 1.427(5) .
C18 C19 1.421(8) .
O19 C79 1.359(5) .
O19 C60 1.408(5) .
C19 C20 1.396(7) .
O20 C79 1.188(5) .
C20 C21 1.492(7) .
O21 C85 1.282(7) .
O22 C101 1.254(8) .
C23 C24 1.487(8) .
C24 C28 1.295(9) .
C24 C25 1.407(11) .
C25 C26 1.372(11) .
C27 C28 1.362(8) .
C30 C31 1.490(7) .
C31 C35 1.369(7) .
C31 C32 1.387(7) .
C32 C33 1.375(7) .
C34 C35 1.383(7) .
C37 C38 1.465(8) .
C38 C39 1.360(8) .
C38 C42 1.406(9) .
C39 C40 1.410(8) .
C41 C42 1.361(8) .
C43 C44 1.383(6) .
C43 C48 1.410(6) .
C43 C63 1.512(5) .
C44 C45 1.381(6) .
C45 C46 1.377(7) .
C46 C47 1.368(6) .
C47 C48 1.399(6) .
C48 C49 1.511(5) .
C49 C50 1.514(5) .
C50 C55 1.384(6) .
C50 C51 1.401(6) .
C51 C52 1.367(6) .
C52 C53 1.394(7) .
C53 C54 1.367(6) .
C54 C55 1.405(6) .
C55 C56 1.511(6) .
C56 C57 1.511(5) .
C57 C62 1.403(5) .
C57 C58 1.408(6) .
C58 C59 1.379(6) .
C59 C60 1.399(6) .
C60 C61 1.362(6) .
C61 C62 1.391(5) .
C62 C63 1.530(5) .
C65 C66 1.499(6) .
C66 C70 1.387(6) .
C66 C67 1.394(7) .
C67 C68 1.378(7) .
C69 C70 1.376(6) .
C72 C73 1.497(7) .
C73 C77 1.378(8) .
C73 C74 1.383(7) .
C74 C75 1.368(8) .
C76 C77 1.393(7) .
C79 C80 1.499(6) .
C80 C81 1.385(7) .
C80 C84 1.390(7) .
C81 C82 1.383(7) .
C83 C84 1.372(7) .
C85 C86 1.465(9) .
C86 C87 1.497(9) .
C87 C88 1.473(11) .
C94 O124 1.217(9) .
C94 C95 1.465(15) .
C95 C96 1.546(17) .
C96 C97 1.440(19) .
C101 C102 1.419(11) .
C102 C103 1.487(11) .
C103 C104 1.476(12) .
C91 N13 1.165(17) .
C91 C92 1.406(13) .
C91 O107 1.486(18) .
C92 C93 1.530(15) .
C93 C108 1.32(2) .
C106 N13 1.39(2) .
N13 C108 1.65(2) .
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 0.094 0.500 0.020 2698 543 ' '
2 0.000 0.802 0.327 6 1 ' '
3 0.000 0.198 0.673 7 1 ' '
4 0.186 0.932 0.355 34 5 ' '
5 0.813 0.068 0.645 33 4 ' '
