#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529089.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_1529089
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            'C168 H156 Cu3 F0 N12 O27 S0'
_chemical_formula_weight         2965.67
_chemical_name_systematic
; 
 tris(4-pyridyl-methyl)cyclotriguaiacyclene copper triflate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 95.496(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   57.029(2)
_cell_length_b                   34.131(3)
_cell_length_c                   24.4704(6)
_cell_measurement_temperature    120(2)
_cell_volume                     47412(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41076
_diffrn_reflns_theta_full        44.49
_diffrn_reflns_theta_max         44.49
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    0.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             6204
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         18507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                11082
_reflns_number_total             18507
_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 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               1529089
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.217143(14) -0.13431(2) 0.27670(3) 0.0817(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.20725(5) 0.2500 0.1137(5) Uani 1 2 d S
O1 O 0.22476(8) 0.07326(13) 0.1015(2) 0.1333(17) Uani 1 1 d .
O2 O 0.19120(7) 0.02132(13) 0.10288(19) 0.1077(13) Uani 1 1 d .
O3 O 0.15740(8) 0.27882(13) 0.05673(19) 0.1175(14) Uani 1 1 d .
O4 O 0.20092(8) 0.25745(10) 0.06363(15) 0.0895(11) Uani 1 1 d .
O5 O 0.08192(9) 0.07072(16) 0.0685(2) 0.1354(16) Uani 1 1 d .
O6 O 0.07220(7) 0.14467(16) 0.0627(2) 0.1244(15) Uani 1 1 d .
O7 O 0.13945(7) 0.03128(10) 0.44090(14) 0.0788(10) Uani 1 1 d .
O8 O 0.18365(6) 0.01722(11) 0.43747(13) 0.0762(10) Uani 1 1 d .
O9 O 0.25912(7) 0.16281(12) 0.41643(16) 0.0930(11) Uani 1 1 d .
O10 O 0.24408(6) 0.23542(12) 0.41156(15) 0.0843(11) Uani 1 1 d .
O11 O 0.13080(7) 0.27060(17) 0.4172(2) 0.1367(18) Uani 1 1 d .
O12 O 0.10052(8) 0.21553(13) 0.42888(18) 0.1108(14) Uani 1 1 d .
O25 O 0.18188(7) -0.16865(11) 0.28049(14) 0.1048(13) Uani 1 1 d .
O27 O 0.0000 0.2778(2) 0.2500 0.139(2) Uani 1 2 d S
N1 N 0.20278(11) -0.09489(15) 0.22261(18) 0.0791(13) Uani 1 1 d .
N2 N 0.26472(12) 0.32640(14) 0.17211(19) 0.0864(14) Uani 1 1 d .
N3 N 0.02350(9) 0.2035(2) 0.1960(3) 0.1172(19) Uani 1 1 d .
N4 N 0.21292(10) -0.09620(13) 0.33731(19) 0.0792(13) Uani 1 1 d .
N5 N 0.27011(9) 0.33772(15) 0.28573(18) 0.0738(12) Uani 1 1 d .
N6 N 0.02537(9) 0.2034(2) 0.3111(3) 0.1011(17) Uani 1 1 d .
C1 C 0.16664(10) 0.08053(18) -0.0160(2) 0.0699(15) Uani 1 1 d .
C2 C 0.16913(11) 0.05101(16) 0.0244(3) 0.0732(15) Uani 1 1 d .
H2 H 0.1570 0.0320 0.0250 0.088 Uiso 1 1 calc R
C3 C 0.18779(13) 0.04824(19) 0.0621(2) 0.0782(16) Uani 1 1 d .
C4 C 0.20612(12) 0.0764(2) 0.0591(2) 0.0860(17) Uani 1 1 d .
C5 C 0.20469(10) 0.10552(17) 0.0200(3) 0.0761(16) Uani 1 1 d .
H5 H 0.2172 0.1238 0.0185 0.091 Uiso 1 1 calc R
C6 C 0.18546(12) 0.10774(16) -0.0161(2) 0.0714(15) Uani 1 1 d .
C7 C 0.18401(9) 0.14240(16) -0.0572(2) 0.0711(15) Uani 1 1 d .
H7A H 0.1998 0.1475 -0.0695 0.085 Uiso 1 1 calc R
H7B H 0.1731 0.1357 -0.0898 0.085 Uiso 1 1 calc R
C8 C 0.17550(11) 0.17780(17) -0.0308(2) 0.0691(14) Uani 1 1 d .
C9 C 0.19204(10) 0.20066(19) 0.0024(2) 0.0744(15) Uani 1 1 d .
H9 H 0.2081 0.1928 0.0066 0.089 Uiso 1 1 calc R
C10 C 0.18522(13) 0.23521(19) 0.0297(2) 0.0762(16) Uani 1 1 d .
C11 C 0.16210(15) 0.24404(19) 0.0261(2) 0.0843(17) Uani 1 1 d .
C12 C 0.14503(12) 0.2236(2) -0.0055(2) 0.0841(17) Uani 1 1 d .
H12 H 0.1291 0.2319 -0.0082 0.101 Uiso 1 1 calc R
C13 C 0.15162(11) 0.1902(2) -0.0335(2) 0.0779(16) Uani 1 1 d .
C14 C 0.13224(10) 0.16812(15) -0.0679(2) 0.0729(15) Uani 1 1 d .
H14A H 0.1211 0.1872 -0.0865 0.087 Uiso 1 1 calc R
H14B H 0.1393 0.1529 -0.0966 0.087 Uiso 1 1 calc R
C15 C 0.11896(10) 0.1408(2) -0.0341(2) 0.0782(16) Uani 1 1 d .
C16 C 0.10121(10) 0.15700(17) -0.0047(3) 0.0815(17) Uani 1 1 d .
H16 H 0.0974 0.1841 -0.0079 0.098 Uiso 1 1 calc R
C17 C 0.08930(12) 0.1327(3) 0.0291(3) 0.103(2) Uani 1 1 d .
C18 C 0.09475(13) 0.0905(2) 0.0326(3) 0.100(2) Uani 1 1 d .
C19 C 0.11160(13) 0.07645(18) 0.0047(3) 0.0915(18) Uani 1 1 d .
H19 H 0.1149 0.0492 0.0078 0.110 Uiso 1 1 calc R
C20 C 0.12506(10) 0.0988(2) -0.0293(2) 0.0769(16) Uani 1 1 d .
C21 C 0.14405(9) 0.08065(15) -0.0550(2) 0.0679(14) Uani 1 1 d .
H13A H 0.1468 0.0951 -0.0889 0.081 Uiso 1 1 calc R
H13B H 0.1397 0.0534 -0.0654 0.081 Uiso 1 1 calc R
C22 C 0.24437(14) 0.1007(2) 0.1004(3) 0.145(3) Uani 1 1 d .
H14G H 0.2394 0.1267 0.1121 0.217 Uiso 1 1 calc R
H14H H 0.2491 0.1024 0.0630 0.217 Uiso 1 1 calc R
H14I H 0.2577 0.0916 0.1253 0.217 Uiso 1 1 calc R
C23 C 0.17395(10) -0.00816(17) 0.1070(2) 0.0779(16) Uani 1 1 d .
H14J H 0.1701 -0.0209 0.0709 0.093 Uiso 1 1 calc R
H14K H 0.1594 0.0035 0.1187 0.093 Uiso 1 1 calc R
C24 C 0.18365(11) -0.0374(2) 0.1480(2) 0.0729(15) Uani 1 1 d .
C25 C 0.17127(10) -0.07012(19) 0.1565(2) 0.0701(15) Uani 1 1 d .
H25 H 0.1559 -0.0735 0.1384 0.084 Uiso 1 1 calc R
C26 C 0.18141(14) -0.09977(18) 0.1927(3) 0.0899(19) Uani 1 1 d .
H26 H 0.1731 -0.1236 0.1961 0.108 Uiso 1 1 calc R
C27 C 0.21470(11) -0.0620(2) 0.2150(2) 0.0886(18) Uani 1 1 d .
H27 H 0.2297 -0.0592 0.2352 0.106 Uiso 1 1 calc R
C28 C 0.20691(12) -0.03048(19) 0.1792(2) 0.0971(19) Uani 1 1 d .
H28 H 0.2158 -0.0073 0.1756 0.117 Uiso 1 1 calc R
C29 C 0.13283(13) 0.2898(2) 0.0547(4) 0.182(4) Uani 1 1 d .
H16A H 0.1243 0.2705 0.0750 0.273 Uiso 1 1 calc R
H16B H 0.1260 0.2907 0.0164 0.273 Uiso 1 1 calc R
H16C H 0.1315 0.3157 0.0715 0.273 Uiso 1 1 calc R
C30 C 0.22567(11) 0.24874(16) 0.0621(2) 0.0882(17) Uani 1 1 d .
H16D H 0.2303 0.2521 0.0244 0.106 Uiso 1 1 calc R
H16E H 0.2291 0.2214 0.0740 0.106 Uiso 1 1 calc R
C31 C 0.23901(12) 0.27734(18) 0.1012(2) 0.0779(16) Uani 1 1 d .
C32 C 0.22845(11) 0.30358(19) 0.1340(3) 0.0856(17) Uani 1 1 d .
H32 H 0.2118 0.3051 0.1316 0.103 Uiso 1 1 calc R
C33 C 0.24138(14) 0.32716(17) 0.1694(2) 0.0871(17) Uani 1 1 d .
H33 H 0.2337 0.3444 0.1926 0.105 Uiso 1 1 calc R
C34 C 0.27619(11) 0.30196(17) 0.1395(2) 0.0773(16) Uani 1 1 d .
H34 H 0.2929 0.3024 0.1405 0.093 Uiso 1 1 calc R
C35 C 0.26314(12) 0.27675(17) 0.1053(2) 0.0753(15) Uani 1 1 d .
H35 H 0.2710 0.2585 0.0840 0.090 Uiso 1 1 calc R
C36 C 0.08687(16) 0.0299(3) 0.0749(4) 0.192(4) Uani 1 1 d .
H15A H 0.1008 0.0263 0.1013 0.288 Uiso 1 1 calc R
H15B H 0.0899 0.0187 0.0394 0.288 Uiso 1 1 calc R
H15C H 0.0733 0.0167 0.0885 0.288 Uiso 1 1 calc R
C37 C 0.06998(11) 0.1874(2) 0.0668(3) 0.109(2) Uani 1 1 d .
H15D H 0.0628 0.1988 0.0318 0.131 Uiso 1 1 calc R
H15E H 0.0855 0.1998 0.0766 0.131 Uiso 1 1 calc R
C38 C 0.05432(12) 0.1926(2) 0.1112(3) 0.0957(19) Uani 1 1 d .
C39 C 0.03992(14) 0.2240(2) 0.1102(3) 0.112(2) Uani 1 1 d .
H39 H 0.0398 0.2419 0.0805 0.134 Uiso 1 1 calc R
C40 C 0.02462(12) 0.2311(3) 0.1528(4) 0.128(2) Uani 1 1 d .
H40 H 0.0153 0.2542 0.1519 0.154 Uiso 1 1 calc R
C41 C 0.03874(15) 0.1725(3) 0.1967(3) 0.134(3) Uani 1 1 d .
H160 H 0.0388 0.1540 0.2258 0.161 Uiso 1 1 calc R
C42 C 0.05404(13) 0.1670(2) 0.1570(4) 0.124(2) Uani 1 1 d .
H42 H 0.0647 0.1455 0.1603 0.149 Uiso 1 1 calc R
C43 C 0.16433(11) 0.11113(15) 0.53235(18) 0.0597(14) Uani 1 1 d .
C44 C 0.14686(10) 0.08720(17) 0.5029(2) 0.0699(14) Uani 1 1 d .
H44 H 0.1306 0.0920 0.5048 0.084 Uiso 1 1 calc R
C45 C 0.15462(11) 0.05576(17) 0.4704(2) 0.0681(15) Uani 1 1 d .
C46 C 0.17902(11) 0.04861(16) 0.4700(2) 0.0565(13) Uani 1 1 d .
C47 C 0.19447(9) 0.07134(17) 0.4991(2) 0.0642(14) Uani 1 1 d .
H47 H 0.2108 0.0661 0.4981 0.077 Uiso 1 1 calc R
C48 C 0.18776(9) 0.10321(15) 0.53173(19) 0.0538(13) Uani 1 1 d .
C49 C 0.20740(9) 0.12799(14) 0.5603(2) 0.0690(15) Uani 1 1 d .
H10A H 0.2204 0.1105 0.5745 0.083 Uiso 1 1 calc R
H10B H 0.2014 0.1413 0.5920 0.083 Uiso 1 1 calc R
C50 C 0.21708(9) 0.15873(17) 0.5232(2) 0.0618(13) Uani 1 1 d .
C51 C 0.23308(10) 0.14697(16) 0.4885(2) 0.0689(14) Uani 1 1 d .
H51 H 0.2381 0.1204 0.4894 0.083 Uiso 1 1 calc R
C52 C 0.24220(10) 0.1728(2) 0.4519(2) 0.0735(15) Uani 1 1 d .
C53 C 0.23393(11) 0.2111(2) 0.4491(2) 0.0732(15) Uani 1 1 d .
C54 C 0.21807(9) 0.22348(16) 0.4849(2) 0.0684(14) Uani 1 1 d .
H54 H 0.2134 0.2502 0.4848 0.082 Uiso 1 1 calc R
C55 C 0.20866(9) 0.19719(17) 0.5212(2) 0.0590(13) Uani 1 1 d .
C56 C 0.18985(10) 0.21330(15) 0.5545(2) 0.0786(16) Uani 1 1 d .
H56A H 0.1935 0.2409 0.5641 0.094 Uiso 1 1 calc R
H56B H 0.1899 0.1983 0.5891 0.094 Uiso 1 1 calc R
C57 C 0.16515(9) 0.21108(18) 0.5230(2) 0.0572(13) Uani 1 1 d .
C58 C 0.15883(12) 0.24182(18) 0.4878(3) 0.0956(19) Uani 1 1 d .
H58 H 0.1691 0.2638 0.4872 0.115 Uiso 1 1 calc R
C59 C 0.13731(13) 0.2416(2) 0.4523(3) 0.0903(18) Uani 1 1 d .
C60 C 0.12196(12) 0.2131(2) 0.4594(3) 0.0884(18) Uani 1 1 d .
C61 C 0.12860(11) 0.18292(17) 0.4973(3) 0.0778(16) Uani 1 1 d .
H61 H 0.1178 0.1621 0.5007 0.093 Uiso 1 1 calc R
C62 C 0.14928(11) 0.18158(17) 0.5291(2) 0.0580(13) Uani 1 1 d .
C63 C 0.15424(9) 0.14538(16) 0.5633(2) 0.0722(15) Uani 1 1 d .
H63A H 0.1394 0.1367 0.5776 0.087 Uiso 1 1 calc R
H63B H 0.1655 0.1521 0.5951 0.087 Uiso 1 1 calc R
C64 C 0.11443(10) 0.03573(17) 0.4453(3) 0.105(2) Uani 1 1 d .
H10C H 0.1096 0.0625 0.4352 0.157 Uiso 1 1 calc R
H10D H 0.1111 0.0305 0.4832 0.157 Uiso 1 1 calc R
H10E H 0.1057 0.0172 0.4206 0.157 Uiso 1 1 calc R
C65 C 0.20762(9) 0.00172(18) 0.4436(2) 0.0859(17) Uani 1 1 d .
H10F H 0.2189 0.0218 0.4331 0.103 Uiso 1 1 calc R
H10G H 0.2121 -0.0059 0.4822 0.103 Uiso 1 1 calc R
C66 C 0.20804(11) -0.03189(16) 0.4082(2) 0.0654(14) Uani 1 1 d .
C67 C 0.23030(11) -0.05301(18) 0.4092(2) 0.0834(16) Uani 1 1 d .
H67 H 0.2436 -0.0457 0.4334 0.100 Uiso 1 1 calc R
C68 C 0.23129(11) -0.08442(18) 0.3730(3) 0.0815(16) Uani 1 1 d .
H68 H 0.2457 -0.0984 0.3733 0.098 Uiso 1 1 calc R
C69 C 0.19304(11) -0.0747(2) 0.3396(2) 0.0805(17) Uani 1 1 d .
H69 H 0.1799 -0.0822 0.3151 0.097 Uiso 1 1 calc R
C70 C 0.18973(10) -0.04422(16) 0.3722(2) 0.0618(14) Uani 1 1 d .
H70 H 0.1749 -0.0313 0.3704 0.074 Uiso 1 1 calc R
C71 C 0.26386(15) 0.12176(19) 0.4073(3) 0.148(3) Uani 1 1 d .
H12A H 0.2490 0.1078 0.3982 0.222 Uiso 1 1 calc R
H12B H 0.2721 0.1105 0.4407 0.222 Uiso 1 1 calc R
H12C H 0.2738 0.1192 0.3770 0.222 Uiso 1 1 calc R
C72 C 0.23579(8) 0.27540(14) 0.4086(2) 0.0631(14) Uani 1 1 d .
H12D H 0.2388 0.2881 0.4450 0.076 Uiso 1 1 calc R
H12E H 0.2186 0.2760 0.3977 0.076 Uiso 1 1 calc R
C73 C 0.24852(11) 0.2965(2) 0.3675(2) 0.0846(17) Uani 1 1 d .
C74 C 0.26573(10) 0.27745(18) 0.3356(3) 0.0905(18) Uani 1 1 d .
H74 H 0.2697 0.2507 0.3420 0.109 Uiso 1 1 calc R
C75 C 0.27633(10) 0.2987(2) 0.2953(2) 0.0870(19) Uani 1 1 d .
H75 H 0.2877 0.2866 0.2749 0.104 Uiso 1 1 calc R
C76 C 0.25472(12) 0.35445(16) 0.3148(3) 0.0827(17) Uani 1 1 d .
H76 H 0.2512 0.3813 0.3082 0.099 Uiso 1 1 calc R
C77 C 0.24301(10) 0.3348(2) 0.3557(2) 0.0827(16) Uani 1 1 d .
H77 H 0.2315 0.3480 0.3745 0.099 Uiso 1 1 calc R
C78 C 0.14715(14) 0.3025(2) 0.4113(4) 0.186(4) Uani 1 1 d .
H11A H 0.1610 0.2926 0.3947 0.278 Uiso 1 1 calc R
H11B H 0.1521 0.3136 0.4474 0.278 Uiso 1 1 calc R
H11C H 0.1394 0.3228 0.3876 0.278 Uiso 1 1 calc R
C79 C 0.08349(11) 0.18440(19) 0.4335(3) 0.0981(19) Uani 1 1 d .
H11D H 0.0780 0.1843 0.4707 0.118 Uiso 1 1 calc R
H11E H 0.0907 0.1586 0.4270 0.118 Uiso 1 1 calc R
C80 C 0.06362(11) 0.1921(2) 0.3916(3) 0.0940(19) Uani 1 1 d .
C81 C 0.06360(10) 0.2258(2) 0.3578(3) 0.102(2) Uani 1 1 d .
H81 H 0.0758 0.2449 0.3616 0.123 Uiso 1 1 calc R
C82 C 0.04289(15) 0.2289(2) 0.3156(3) 0.116(2) Uani 1 1 d .
H82 H 0.0423 0.2503 0.2908 0.139 Uiso 1 1 calc R
C83 C 0.02563(11) 0.1749(3) 0.3467(4) 0.126(3) Uani 1 1 d .
H83 H 0.0124 0.1580 0.3455 0.151 Uiso 1 1 calc R
C84 C 0.04469(15) 0.1679(2) 0.3869(3) 0.119(2) Uani 1 1 d .
H84 H 0.0442 0.1461 0.4109 0.143 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'
Cu Cu -1.9646 0.5888 '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'
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'
S S 0.3331 0.5567 '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
N5 Cu1 N4 162.7(2) 4_545 .
N5 Cu1 N1 88.35(17) 4_545 .
N4 Cu1 N1 89.01(19) . .
N5 Cu1 N2 87.43(18) 4_545 4_545
N4 Cu1 N2 93.55(19) . 4_545
N1 Cu1 N2 173.5(3) . 4_545
N5 Cu1 O25 99.68(19) 4_545 .
N4 Cu1 O25 97.54(18) . .
N1 Cu1 O25 93.7(2) . .
N2 Cu1 O25 91.9(2) 4_545 .
N3 Cu2 N3 172.6(4) 2 .
N3 Cu2 N6 90.4(2) 2 2
N3 Cu2 N6 89.1(2) . 2
N3 Cu2 N6 89.1(2) 2 .
N3 Cu2 N6 90.4(2) . .
N6 Cu2 N6 172.5(4) 2 .
N3 Cu2 O27 93.7(2) 2 .
N3 Cu2 O27 93.7(2) . .
N6 Cu2 O27 93.8(2) 2 .
N6 Cu2 O27 93.8(2) . .
C4 O1 C22 117.3(5) . .
C3 O2 C23 118.8(5) . .
C11 O3 C29 115.1(5) . .
C10 O4 C30 116.6(4) . .
C18 O5 C36 116.0(6) . .
C17 O6 C37 113.6(6) . .
C45 O7 C64 118.5(4) . .
C46 O8 C65 116.9(4) . .
C52 O9 C71 118.8(5) . .
C53 O10 C72 115.9(4) . .
C59 O11 C78 118.6(5) . .
C60 O12 C79 118.7(5) . .
C27 N1 C26 117.8(5) . .
C27 N1 Cu1 118.4(5) . .
C26 N1 Cu1 123.9(5) . .
C33 N2 C34 121.2(5) . .
C33 N2 Cu1 117.6(5) . 4
C34 N2 Cu1 121.1(5) . 4
C41 N3 C40 116.6(6) . .
C41 N3 Cu2 120.8(6) . .
C40 N3 Cu2 122.5(5) . .
C69 N4 C68 114.1(5) . .
C69 N4 Cu1 122.9(4) . .
C68 N4 Cu1 121.8(4) . .
C76 N5 C75 119.8(5) . .
C76 N5 Cu1 121.2(5) . 4
C75 N5 Cu1 118.8(4) . 4
C83 N6 C82 118.3(6) . .
C83 N6 Cu2 120.8(5) . .
C82 N6 Cu2 120.8(6) . .
C2 C1 C6 116.3(5) . .
C2 C1 C21 117.5(5) . .
C6 C1 C21 126.1(6) . .
C3 C2 C1 123.5(5) . .
C3 C2 H2 118.2 . .
C1 C2 H2 118.2 . .
C2 C3 O2 127.0(6) . .
C2 C3 C4 117.0(6) . .
O2 C3 C4 116.1(6) . .
C5 C4 O1 123.7(7) . .
C5 C4 C3 121.8(5) . .
O1 C4 C3 114.4(6) . .
C6 C5 C4 119.2(5) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C1 122.1(5) . .
C5 C6 C7 117.3(5) . .
C1 C6 C7 120.5(6) . .
C8 C7 C6 110.0(4) . .
C8 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 C13 116.3(5) . .
C9 C8 C7 118.2(5) . .
C13 C8 C7 125.3(6) . .
C8 C9 C10 121.8(5) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 O4 119.2(6) . .
C11 C10 C9 117.6(6) . .
O4 C10 C9 122.9(6) . .
C10 C11 C12 124.0(6) . .
C10 C11 O3 112.3(7) . .
C12 C11 O3 123.6(7) . .
C11 C12 C13 118.7(6) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C12 C13 C8 121.4(6) . .
C12 C13 C14 117.3(6) . .
C8 C13 C14 121.3(6) . .
C15 C14 C13 112.5(4) . .
C15 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C15 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
C16 C15 C20 121.0(5) . .
C16 C15 C14 117.6(6) . .
C20 C15 C14 121.3(5) . .
C17 C16 C15 119.0(6) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 O6 125.7(7) . .
C16 C17 C18 120.3(6) . .
O6 C17 C18 114.0(7) . .
C19 C18 O5 127.6(7) . .
C19 C18 C17 119.0(7) . .
O5 C18 C17 113.3(7) . .
C18 C19 C20 124.9(6) . .
C18 C19 H19 117.5 . .
C20 C19 H19 117.5 . .
C19 C20 C21 119.9(6) . .
C19 C20 C15 115.8(6) . .
C21 C20 C15 124.3(5) . .
C20 C21 C1 110.6(4) . .
C20 C21 H13A 109.5 . .
C1 C21 H13A 109.5 . .
C20 C21 H13B 109.5 . .
C1 C21 H13B 109.5 . .
H13A C21 H13B 108.1 . .
O1 C22 H14G 109.5 . .
O1 C22 H14H 109.5 . .
H14G C22 H14H 109.5 . .
O1 C22 H14I 109.5 . .
H14G C22 H14I 109.5 . .
H14H C22 H14I 109.5 . .
O2 C23 C24 108.0(5) . .
O2 C23 H14J 110.1 . .
C24 C23 H14J 110.1 . .
O2 C23 H14K 110.1 . .
C24 C23 H14K 110.1 . .
H14J C23 H14K 108.4 . .
C25 C24 C23 119.6(6) . .
C25 C24 C28 120.5(5) . .
C23 C24 C28 119.9(6) . .
C24 C25 C26 119.7(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
N1 C26 C25 122.1(5) . .
N1 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
N1 C27 C28 125.8(6) . .
N1 C27 H27 117.1 . .
C28 C27 H27 117.1 . .
C27 C28 C24 113.9(5) . .
C27 C28 H28 123.0 . .
C24 C28 H28 123.0 . .
O3 C29 H16A 109.5 . .
O3 C29 H16B 109.5 . .
H16A C29 H16B 109.5 . .
O3 C29 H16C 109.5 . .
H16A C29 H16C 109.5 . .
H16B C29 H16C 109.5 . .
O4 C30 C31 106.4(5) . .
O4 C30 H16D 110.4 . .
C31 C30 H16D 110.4 . .
O4 C30 H16E 110.4 . .
C31 C30 H16E 110.4 . .
H16D C30 H16E 108.6 . .
C35 C31 C32 117.3(5) . .
C35 C31 C30 118.4(6) . .
C32 C31 C30 124.3(6) . .
C33 C32 C31 121.3(6) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
N2 C33 C32 120.3(6) . .
N2 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
N2 C34 C35 118.6(5) . .
N2 C34 H34 120.7 . .
C35 C34 H34 120.7 . .
C34 C35 C31 121.2(6) . .
C34 C35 H35 119.4 . .
C31 C35 H35 119.4 . .
O5 C36 H15A 109.5 . .
O5 C36 H15B 109.5 . .
H15A C36 H15B 109.5 . .
O5 C36 H15C 109.5 . .
H15A C36 H15C 109.5 . .
H15B C36 H15C 109.5 . .
O6 C37 C38 103.3(6) . .
O6 C37 H15D 111.1 . .
C38 C37 H15D 111.1 . .
O6 C37 H15E 111.1 . .
C38 C37 H15E 111.1 . .
H15D C37 H15E 109.1 . .
C39 C38 C42 116.7(6) . .
C39 C38 C37 119.4(7) . .
C42 C38 C37 123.9(7) . .
C38 C39 C40 122.1(7) . .
C38 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
N3 C40 C39 119.9(7) . .
N3 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
N3 C41 C42 122.7(7) . .
N3 C41 H160 118.7 . .
C42 C41 H160 118.7 . .
C41 C42 C38 121.8(7) . .
C41 C42 H42 119.1 . .
C38 C42 H42 119.1 . .
C48 C43 C44 121.1(5) . .
C48 C43 C63 124.8(5) . .
C44 C43 C63 114.1(5) . .
C43 C44 C45 118.1(5) . .
C43 C44 H44 120.9 . .
C45 C44 H44 120.9 . .
O7 C45 C46 117.8(6) . .
O7 C45 C44 122.8(5) . .
C46 C45 C44 119.4(5) . .
C47 C46 O8 127.7(5) . .
C47 C46 C45 119.9(5) . .
O8 C46 C45 112.5(5) . .
C46 C47 C48 123.2(5) . .
C46 C47 H47 118.4 . .
C48 C47 H47 118.4 . .
C43 C48 C47 118.3(5) . .
C43 C48 C49 124.4(5) . .
C47 C48 C49 117.2(4) . .
C48 C49 C50 113.8(4) . .
C48 C49 H10A 108.8 . .
C50 C49 H10A 108.8 . .
C48 C49 H10B 108.8 . .
C50 C49 H10B 108.8 . .
H10A C49 H10B 107.7 . .
C51 C50 C55 120.2(5) . .
C51 C50 C49 118.0(5) . .
C55 C50 C49 121.7(5) . .
C50 C51 C52 121.8(5) . .
C50 C51 H51 119.1 . .
C52 C51 H51 119.1 . .
C53 C52 C51 118.8(5) . .
C53 C52 O9 116.8(6) . .
C51 C52 O9 124.4(6) . .
C54 C53 C52 119.7(5) . .
C54 C53 O10 124.8(6) . .
C52 C53 O10 115.4(6) . .
C53 C54 C55 121.2(5) . .
C53 C54 H54 119.4 . .
C55 C54 H54 119.4 . .
C50 C55 C54 118.1(5) . .
C50 C55 C56 125.6(5) . .
C54 C55 C56 116.3(5) . .
C55 C56 C57 112.0(4) . .
C55 C56 H56A 109.2 . .
C57 C56 H56A 109.2 . .
C55 C56 H56B 109.2 . .
C57 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
C62 C57 C58 119.3(5) . .
C62 C57 C56 124.2(5) . .
C58 C57 C56 116.4(6) . .
C57 C58 C59 122.0(6) . .
C57 C58 H58 119.0 . .
C59 C58 H58 119.0 . .
C60 C59 O11 118.6(6) . .
C60 C59 C58 117.4(6) . .
O11 C59 C58 123.6(7) . .
C59 C60 O12 116.5(6) . .
C59 C60 C61 118.7(6) . .
O12 C60 C61 124.8(7) . .
C62 C61 C60 124.6(5) . .
C62 C61 H61 117.7 . .
C60 C61 H61 117.7 . .
C61 C62 C57 117.5(5) . .
C61 C62 C63 117.1(6) . .
C57 C62 C63 124.9(5) . .
C62 C63 C43 114.3(4) . .
C62 C63 H63A 108.7 . .
C43 C63 H63A 108.7 . .
C62 C63 H63B 108.7 . .
C43 C63 H63B 108.7 . .
H63A C63 H63B 107.6 . .
O7 C64 H10C 109.5 . .
O7 C64 H10D 109.5 . .
H10C C64 H10D 109.5 . .
O7 C64 H10E 109.5 . .
H10C C64 H10E 109.5 . .
H10D C64 H10E 109.5 . .
C66 C65 O8 107.2(5) . .
C66 C65 H10F 110.3 . .
O8 C65 H10F 110.3 . .
C66 C65 H10G 110.3 . .
O8 C65 H10G 110.3 . .
H10F C65 H10G 108.5 . .
C70 C66 C65 125.3(5) . .
C70 C66 C67 117.9(5) . .
C65 C66 C67 116.7(6) . .
C68 C67 C66 117.3(5) . .
C68 C67 H67 121.4 . .
C66 C67 H67 121.4 . .
N4 C68 C67 124.0(5) . .
N4 C68 H68 118.0 . .
C67 C68 H68 118.0 . .
C70 C69 N4 127.9(5) . .
C70 C69 H69 116.1 . .
N4 C69 H69 116.1 . .
C69 C70 C66 118.8(5) . .
C69 C70 H70 120.6 . .
C66 C70 H70 120.6 . .
O9 C71 H12A 109.5 . .
O9 C71 H12B 109.5 . .
H12A C71 H12B 109.5 . .
O9 C71 H12C 109.5 . .
H12A C71 H12C 109.5 . .
H12B C71 H12C 109.5 . .
O10 C72 C73 108.2(4) . .
O10 C72 H12D 110.1 . .
C73 C72 H12D 110.1 . .
O10 C72 H12E 110.1 . .
C73 C72 H12E 110.1 . .
H12D C72 H12E 108.4 . .
C77 C73 C74 117.5(5) . .
C77 C73 C72 119.3(6) . .
C74 C73 C72 123.0(6) . .
C75 C74 C73 120.0(6) . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
N5 C75 C74 119.5(6) . .
N5 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
N5 C76 C77 123.9(5) . .
N5 C76 H76 118.0 . .
C77 C76 H76 118.0 . .
C73 C77 C76 119.1(5) . .
C73 C77 H77 120.5 . .
C76 C77 H77 120.5 . .
O11 C78 H11A 109.5 . .
O11 C78 H11B 109.5 . .
H11A C78 H11B 109.5 . .
O11 C78 H11C 109.5 . .
H11A C78 H11C 109.5 . .
H11B C78 H11C 109.5 . .
O12 C79 C80 106.8(5) . .
O12 C79 H11D 110.4 . .
C80 C79 H11D 110.4 . .
O12 C79 H11E 110.4 . .
C80 C79 H11E 110.4 . .
H11D C79 H11E 108.6 . .
C84 C80 C81 119.4(6) . .
C84 C80 C79 120.0(7) . .
C81 C80 C79 120.5(6) . .
C80 C81 C82 114.6(6) . .
C80 C81 H81 122.7 . .
C82 C81 H81 122.7 . .
N6 C82 C81 123.5(6) . .
N6 C82 H82 118.2 . .
C81 C82 H82 118.2 . .
N6 C83 C84 123.2(7) . .
N6 C83 H83 118.4 . .
C84 C83 H83 118.4 . .
C80 C84 C83 120.6(7) . .
C80 C84 H84 119.7 . .
C83 C84 H84 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.997(4) 4_545
Cu1 N4 2.004(5) .
Cu1 N1 2.006(4) .
Cu1 N2 2.047(5) 4_545
Cu1 O25 2.337(4) .
Cu2 N3 1.975(6) 2
Cu2 N3 1.975(6) .
Cu2 N6 1.982(6) 2
Cu2 N6 1.982(6) .
Cu2 O27 2.407(8) .
O1 C4 1.417(6) .
O1 C22 1.462(7) .
O2 C3 1.357(6) .
O2 C23 1.417(6) .
O3 C11 1.442(7) .
O3 C29 1.447(7) .
O4 C10 1.387(6) .
O4 C30 1.447(6) .
O5 C18 1.373(7) .
O5 C36 1.428(8) .
O6 C17 1.395(7) .
O6 C37 1.469(7) .
O7 C45 1.360(6) .
O7 C64 1.449(6) .
O8 C46 1.376(6) .
O8 C65 1.460(6) .
O9 C52 1.401(6) .
O9 C71 1.448(7) .
O10 C53 1.403(6) .
O10 C72 1.444(5) .
O11 C59 1.339(6) .
O11 C78 1.450(7) .
O12 C60 1.373(6) .
O12 C79 1.451(6) .
N1 C27 1.336(7) .
N1 C26 1.371(7) .
N2 C33 1.327(7) .
N2 C34 1.363(6) .
N2 Cu1 2.047(5) 4
N3 C41 1.369(8) .
N3 C40 1.422(8) .
N4 C69 1.357(7) .
N4 C68 1.359(6) .
N5 C76 1.313(7) .
N5 C75 1.392(7) .
N5 Cu1 1.997(4) 4
N6 C83 1.307(9) .
N6 C82 1.321(8) .
C1 C2 1.409(7) .
C1 C6 1.420(7) .
C1 C21 1.528(7) .
C2 C3 1.343(7) .
C2 H2 0.9500 .
C3 C4 1.428(8) .
C4 C5 1.376(7) .
C5 C6 1.343(7) .
C5 H5 0.9500 .
C6 C7 1.549(7) .
C7 C8 1.473(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.419(7) .
C8 C13 1.422(7) .
C9 C10 1.428(7) .
C9 H9 0.9500 .
C10 C11 1.347(7) .
C11 C12 1.375(8) .
C12 C13 1.399(7) .
C12 H12 0.9500 .
C13 C14 1.523(7) .
C14 C15 1.498(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.410(7) .
C15 C20 1.477(7) .
C16 C17 1.393(8) .
C16 H16 0.9500 .
C17 C18 1.474(8) .
C18 C19 1.321(8) .
C19 C20 1.409(8) .
C19 H19 0.9500 .
C20 C21 1.444(7) .
C21 H13A 0.9900 .
C21 H13B 0.9900 .
C22 H14G 0.9800 .
C22 H14H 0.9800 .
C22 H14I 0.9800 .
C23 C24 1.483(7) .
C23 H14J 0.9900 .
C23 H14K 0.9900 .
C24 C25 1.349(7) .
C24 C28 1.484(7) .
C25 C26 1.430(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.431(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H16A 0.9800 .
C29 H16B 0.9800 .
C29 H16C 0.9800 .
C30 C31 1.519(7) .
C30 H16D 0.9900 .
C30 H16E 0.9900 .
C31 C35 1.371(7) .
C31 C32 1.379(7) .
C32 C33 1.349(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.370(7) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H15A 0.9800 .
C36 H15B 0.9800 .
C36 H15C 0.9800 .
C37 C38 1.483(8) .
C37 H15D 0.9900 .
C37 H15E 0.9900 .
C38 C39 1.347(8) .
C38 C42 1.423(9) .
C39 C40 1.442(9) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.379(9) .
C41 H160 0.9500 .
C42 H42 0.9500 .
C43 C48 1.365(6) .
C43 C44 1.429(6) .
C43 C63 1.534(7) .
C44 C45 1.430(7) .
C44 H44 0.9500 .
C45 C46 1.414(7) .
C46 C47 1.329(6) .
C47 C48 1.423(6) .
C47 H47 0.9500 .
C48 C49 1.519(6) .
C49 C50 1.524(6) .
C49 H10A 0.9900 .
C49 H10B 0.9900 .
C50 C51 1.365(6) .
C50 C55 1.397(6) .
C51 C52 1.394(7) .
C51 H51 0.9500 .
C52 C53 1.389(7) .
C53 C54 1.382(7) .
C54 C55 1.405(6) .
C54 H54 0.9500 .
C55 C56 1.511(7) .
C56 C57 1.542(6) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C62 1.372(6) .
C57 C58 1.382(7) .
C58 C59 1.435(8) .
C58 H58 0.9500 .
C59 C60 1.332(7) .
C60 C61 1.413(7) .
C61 C62 1.349(7) .
C61 H61 0.9500 .
C62 C63 1.503(7) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H10C 0.9800 .
C64 H10D 0.9800 .
C64 H10E 0.9800 .
C65 C66 1.439(7) .
C65 H10F 0.9900 .
C65 H10G 0.9900 .
C66 C70 1.367(6) .
C66 C67 1.458(7) .
C67 C68 1.395(7) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.334(7) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 H12A 0.9800 .
C71 H12B 0.9800 .
C71 H12C 0.9800 .
C72 C73 1.482(7) .
C72 H12D 0.9900 .
C72 H12E 0.9900 .
C73 C77 1.369(7) .
C73 C74 1.463(7) .
C74 C75 1.405(7) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 C77 1.423(7) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 H11A 0.9800 .
C78 H11B 0.9800 .
C78 H11C 0.9800 .
C79 C80 1.479(8) .
C79 H11D 0.9900 .
C79 H11E 0.9900 .
C80 C84 1.355(8) .
C80 C81 1.415(8) .
C81 C82 1.496(8) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.415(9) .
C83 H83 0.9500 .
C84 H84 0.9500 .
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
N5 Cu1 N1 C27 -95.3(4) 4_545
N4 Cu1 N1 C27 67.6(4) .
N2 Cu1 N1 C27 -46(2) 4_545
O25 Cu1 N1 C27 165.1(4) .
N5 Cu1 N1 C26 84.4(4) 4_545
N4 Cu1 N1 C26 -112.7(4) .
N2 Cu1 N1 C26 134.0(17) 4_545
O25 Cu1 N1 C26 -15.2(4) .
N3 Cu2 N3 C41 -30.3(5) 2
N6 Cu2 N3 C41 -116.6(6) 2
N6 Cu2 N3 C41 55.9(6) .
O27 Cu2 N3 C41 149.7(5) .
N3 Cu2 N3 C40 145.9(5) 2
N6 Cu2 N3 C40 59.6(6) 2
N6 Cu2 N3 C40 -127.9(6) .
O27 Cu2 N3 C40 -34.1(5) .
N5 Cu1 N4 C69 124.0(7) 4_545
N1 Cu1 N4 C69 42.8(4) .
N2 Cu1 N4 C69 -143.2(4) 4_545
O25 Cu1 N4 C69 -50.8(4) .
N5 Cu1 N4 C68 -42.8(9) 4_545
N1 Cu1 N4 C68 -124.0(4) .
N2 Cu1 N4 C68 50.0(4) 4_545
O25 Cu1 N4 C68 142.4(4) .
N3 Cu2 N6 C83 52.5(6) 2
N3 Cu2 N6 C83 -120.1(6) .
N6 Cu2 N6 C83 -33.8(6) 2
O27 Cu2 N6 C83 146.2(6) .
N3 Cu2 N6 C82 -129.8(5) 2
N3 Cu2 N6 C82 57.5(5) .
N6 Cu2 N6 C82 143.8(5) 2
O27 Cu2 N6 C82 -36.2(5) .
C6 C1 C2 C3 1.3(7) .
C21 C1 C2 C3 -178.1(5) .
C1 C2 C3 O2 178.4(5) .
C1 C2 C3 C4 -1.9(8) .
C23 O2 C3 C2 1.6(8) .
C23 O2 C3 C4 -178.2(5) .
C22 O1 C4 C5 -5.2(9) .
C22 O1 C4 C3 178.8(6) .
C2 C3 C4 C5 0.9(8) .
O2 C3 C4 C5 -179.3(5) .
C2 C3 C4 O1 177.0(5) .
O2 C3 C4 O1 -3.2(7) .
O1 C4 C5 C6 -175.1(5) .
C3 C4 C5 C6 0.6(8) .
C4 C5 C6 C1 -1.2(8) .
C4 C5 C6 C7 176.5(5) .
C2 C1 C6 C5 0.3(7) .
C21 C1 C6 C5 179.7(5) .
C2 C1 C6 C7 -177.3(4) .
C21 C1 C6 C7 2.0(7) .
C5 C6 C7 C8 -82.0(6) .
C1 C6 C7 C8 95.8(5) .
C6 C7 C8 C9 82.7(6) .
C6 C7 C8 C13 -93.9(6) .
C13 C8 C9 C10 -2.6(7) .
C7 C8 C9 C10 -179.5(4) .
C30 O4 C10 C11 -174.8(5) .
C30 O4 C10 C9 11.8(7) .
C8 C9 C10 C11 4.6(7) .
C8 C9 C10 O4 178.2(4) .
O4 C10 C11 C12 -178.9(5) .
C9 C10 C11 C12 -5.1(8) .
O4 C10 C11 O3 4.4(7) .
C9 C10 C11 O3 178.2(4) .
C29 O3 C11 C10 -179.7(6) .
C29 O3 C11 C12 3.6(8) .
C10 C11 C12 C13 3.6(8) .
O3 C11 C12 C13 179.9(5) .
C11 C12 C13 C8 -1.3(7) .
C11 C12 C13 C14 179.6(4) .
C9 C8 C13 C12 1.0(7) .
C7 C8 C13 C12 177.6(5) .
C9 C8 C13 C14 179.9(4) .
C7 C8 C13 C14 -3.4(7) .
C12 C13 C14 C15 -82.0(6) .
C8 C13 C14 C15 99.0(6) .
C13 C14 C15 C16 80.6(6) .
C13 C14 C15 C20 -96.2(6) .
C20 C15 C16 C17 -0.3(8) .
C14 C15 C16 C17 -177.0(5) .
C15 C16 C17 O6 176.7(5) .
C15 C16 C17 C18 -1.8(8) .
C37 O6 C17 C16 -9.2(8) .
C37 O6 C17 C18 169.3(5) .
C36 O5 C18 C19 -2.2(11) .
C36 O5 C18 C17 -178.3(7) .
C16 C17 C18 C19 2.2(9) .
O6 C17 C18 C19 -176.4(6) .
C16 C17 C18 O5 178.7(5) .
O6 C17 C18 O5 0.0(8) .
O5 C18 C19 C20 -176.3(6) .
C17 C18 C19 C20 -0.4(10) .
C18 C19 C20 C21 176.0(6) .
C18 C19 C20 C15 -1.6(8) .
C16 C15 C20 C19 1.9(7) .
C14 C15 C20 C19 178.6(5) .
C16 C15 C20 C21 -175.6(5) .
C14 C15 C20 C21 1.1(8) .
C19 C20 C21 C1 -85.0(6) .
C15 C20 C21 C1 92.4(6) .
C2 C1 C21 C20 80.9(6) .
C6 C1 C21 C20 -98.5(6) .
C3 O2 C23 C24 170.4(4) .
O2 C23 C24 C25 -175.0(4) .
O2 C23 C24 C28 4.7(6) .
C23 C24 C25 C26 175.0(4) .
C28 C24 C25 C26 -4.7(7) .
C27 N1 C26 C25 -3.3(7) .
Cu1 N1 C26 C25 176.9(3) .
C24 C25 C26 N1 4.9(7) .
C26 N1 C27 C28 1.7(8) .
Cu1 N1 C27 C28 -178.5(4) .
N1 C27 C28 C24 -1.5(8) .
C25 C24 C28 C27 3.0(7) .
C23 C24 C28 C27 -176.6(5) .
C10 O4 C30 C31 178.7(4) .
O4 C30 C31 C35 -176.6(5) .
O4 C30 C31 C32 4.8(7) .
C35 C31 C32 C33 -1.2(8) .
C30 C31 C32 C33 177.4(5) .
C34 N2 C33 C32 -0.1(8) .
Cu1 N2 C33 C32 176.0(4) 4
C31 C32 C33 N2 2.2(9) .
C33 N2 C34 C35 -2.8(7) .
Cu1 N2 C34 C35 -178.8(3) 4
N2 C34 C35 C31 3.7(7) .
C32 C31 C35 C34 -1.8(8) .
C30 C31 C35 C34 179.5(5) .
C17 O6 C37 C38 -170.3(5) .
O6 C37 C38 C39 -149.5(6) .
O6 C37 C38 C42 33.0(8) .
C42 C38 C39 C40 -1.0(10) .
C37 C38 C39 C40 -178.7(6) .
C41 N3 C40 C39 4.9(9) .
Cu2 N3 C40 C39 -171.4(5) .
C38 C39 C40 N3 -3.4(10) .
C40 N3 C41 C42 -2.0(11) .
Cu2 N3 C41 C42 174.3(6) .
N3 C41 C42 C38 -2.4(12) .
C39 C38 C42 C41 4.0(10) .
C37 C38 C42 C41 -178.4(7) .
C48 C43 C44 C45 -3.0(6) .
C63 C43 C44 C45 176.7(4) .
C64 O7 C45 C46 173.8(4) .
C64 O7 C45 C44 -4.0(7) .
C43 C44 C45 O7 179.9(4) .
C43 C44 C45 C46 2.1(6) .
C65 O8 C46 C47 13.6(6) .
C65 O8 C46 C45 -166.5(4) .
O7 C45 C46 C47 -178.7(4) .
C44 C45 C46 C47 -0.8(7) .
O7 C45 C46 O8 1.4(6) .
C44 C45 C46 O8 179.3(4) .
O8 C46 C47 C48 -179.9(4) .
C45 C46 C47 C48 0.2(7) .
C44 C43 C48 C47 2.5(6) .
C63 C43 C48 C47 -177.2(4) .
C44 C43 C48 C49 177.8(4) .
C63 C43 C48 C49 -2.0(7) .
C46 C47 C48 C43 -1.1(7) .
C46 C47 C48 C49 -176.7(4) .
C43 C48 C49 C50 -94.1(6) .
C47 C48 C49 C50 81.3(5) .
C48 C49 C50 C51 -80.7(5) .
C48 C49 C50 C55 94.4(5) .
C55 C50 C51 C52 2.6(7) .
C49 C50 C51 C52 177.7(4) .
C50 C51 C52 C53 -2.8(7) .
C50 C51 C52 O9 178.1(4) .
C71 O9 C52 C53 -164.4(5) .
C71 O9 C52 C51 14.7(8) .
C51 C52 C53 C54 4.0(7) .
O9 C52 C53 C54 -176.9(4) .
C51 C52 C53 O10 179.6(4) .
O9 C52 C53 O10 -1.3(7) .
C72 O10 C53 C54 -4.2(7) .
C72 O10 C53 C52 -179.5(4) .
C52 C53 C54 C55 -5.1(7) .
O10 C53 C54 C55 179.8(4) .
C51 C50 C55 C54 -3.4(7) .
C49 C50 C55 C54 -178.3(4) .
C51 C50 C55 C56 175.8(4) .
C49 C50 C55 C56 0.9(7) .
C53 C54 C55 C50 4.7(7) .
C53 C54 C55 C56 -174.6(4) .
C50 C55 C56 C57 -93.7(6) .
C54 C55 C56 C57 85.5(5) .
C55 C56 C57 C62 96.8(6) .
C55 C56 C57 C58 -85.2(6) .
C62 C57 C58 C59 -7.9(8) .
C56 C57 C58 C59 174.0(5) .
C78 O11 C59 C60 177.4(7) .
C78 O11 C59 C58 5.3(10) .
C57 C58 C59 C60 8.8(9) .
C57 C58 C59 O11 -179.0(6) .
O11 C59 C60 O12 1.1(9) .
C58 C59 C60 O12 173.7(5) .
O11 C59 C60 C61 -178.5(5) .
C58 C59 C60 C61 -5.9(9) .
C79 O12 C60 C59 177.7(5) .
C79 O12 C60 C61 -2.7(8) .
C59 C60 C61 C62 2.8(9) .
O12 C60 C61 C62 -176.8(5) .
C60 C61 C62 C57 -1.7(7) .
C60 C61 C62 C63 -174.5(5) .
C58 C57 C62 C61 4.2(7) .
C56 C57 C62 C61 -177.8(4) .
C58 C57 C62 C63 176.3(5) .
C56 C57 C62 C63 -5.8(7) .
C61 C62 C63 C43 83.1(6) .
C57 C62 C63 C43 -89.0(6) .
C48 C43 C63 C62 94.1(6) .
C44 C43 C63 C62 -85.6(5) .
C46 O8 C65 C66 176.9(4) .
O8 C65 C66 C70 5.4(7) .
O8 C65 C66 C67 -178.0(4) .
C70 C66 C67 C68 0.1(7) .
C65 C66 C67 C68 -176.7(5) .
C69 N4 C68 C67 -0.1(7) .
Cu1 N4 C68 C67 167.8(4) .
C66 C67 C68 N4 0.1(8) .
C68 N4 C69 C70 -0.2(8) .
Cu1 N4 C69 C70 -167.9(4) .
N4 C69 C70 C66 0.3(8) .
C65 C66 C70 C69 176.2(5) .
C67 C66 C70 C69 -0.3(7) .
C53 O10 C72 C73 179.6(4) .
O10 C72 C73 C77 177.4(5) .
O10 C72 C73 C74 1.9(7) .
C77 C73 C74 C75 1.4(8) .
C72 C73 C74 C75 177.0(5) .
C76 N5 C75 C74 1.1(7) .
Cu1 N5 C75 C74 -173.7(4) 4
C73 C74 C75 N5 -0.8(7) .
C75 N5 C76 C77 -2.0(8) .
Cu1 N5 C76 C77 172.7(4) 4
C74 C73 C77 C76 -2.2(8) .
C72 C73 C77 C76 -177.9(5) .
N5 C76 C77 C73 2.6(8) .
C60 O12 C79 C80 -173.0(5) .
O12 C79 C80 C84 -178.8(6) .
O12 C79 C80 C81 -2.0(8) .
C84 C80 C81 C82 -5.7(9) .
C79 C80 C81 C82 177.4(5) .
C83 N6 C82 C81 2.9(10) .
Cu2 N6 C82 C81 -174.7(5) .
C80 C81 C82 N6 2.7(9) .
C82 N6 C83 C84 -5.6(11) .
Cu2 N6 C83 C84 172.0(5) .
C81 C80 C84 C83 3.6(10) .
C79 C80 C84 C83 -179.6(6) .
N6 C83 C84 C80 2.5(11) .
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 0.000 -0.008 0.002 35547 7021 ' '
