#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529094.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_1529094
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            'C93 H105 Br3 Cu2 N6 O16.5 S4.5'
_chemical_formula_weight         2081.91
_chemical_name_systematic
; 
 bromo[tris(4-pyridyl)methyl)cyclotriguaiacyclene]copper(II) bromide
;
_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                100.656(4)
_cell_angle_beta                 105.671(3)
_cell_angle_gamma                102.750(4)
_cell_formula_units_Z            2
_cell_length_a                   15.4223(10)
_cell_length_b                   19.5085(12)
_cell_length_c                   28.1607(17)
_cell_measurement_temperature    150(2)
_cell_volume                     7682.0(9)
_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  'Bruker X8'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            154927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         27015
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.002
_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          0.3304
_refine_ls_wR_factor_ref         0.3488
_reflns_number_gt                16957
_reflns_number_total             27015
_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_cell_volume        7682.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C93 H105 Br3 Cu2 N6 O16.50 S4.50'
_cod_database_code               1529094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.84923(6) 0.10832(4) 0.55790(3) 0.0527(2) Uani 1 1 d . . .
Br2 Br 0.66648(5) -0.00528(4) 0.40202(3) 0.0532(2) Uani 1 1 d . . .
Br3 Br 0.13219(9) 0.49506(7) 0.09955(5) 0.1018(4) Uani 1 1 d . . .
Cu1 Cu 0.76162(6) 0.10944(4) 0.46645(4) 0.0418(2) Uani 1 1 d . . .
Cu2 Cu 0.21988(9) 0.43022(6) 0.03545(4) 0.0802(4) Uani 1 1 d . . .
S2 S 0.5483(2) 0.63109(19) 0.33506(14) 0.1045(10) Uiso 1 1 d . . .
S3 S 0.4261(4) 0.5768(3) 0.5508(2) 0.1628(18) Uiso 1 1 d . . .
S4 S 0.9371(2) 0.63037(17) 0.20734(12) 0.0931(8) Uiso 1 1 d . . .
S5 S 0.7268(6) 0.3082(5) 0.6176(4) 0.132(3) Uiso 0.50 1 d P . .
O1 O 0.1404(4) -0.2236(3) 0.1765(2) 0.0588(14) Uani 1 1 d . . .
O2 O 0.0856(4) -0.1953(3) 0.25656(19) 0.0594(14) Uani 1 1 d . . .
O3 O 0.1621(3) 0.1272(3) 0.3892(2) 0.0541(13) Uani 1 1 d . . .
O4 O 0.2308(4) 0.2294(3) 0.3520(2) 0.0630(15) Uani 1 1 d . . .
O5 O 0.3661(5) 0.1716(4) 0.1544(2) 0.0789(18) Uani 1 1 d . . .
O6 O 0.3441(5) 0.0361(4) 0.1019(2) 0.092(2) Uani 1 1 d . . .
O7 O 0.8288(4) 0.4419(2) 0.39945(19) 0.0478(12) Uani 1 1 d . B .
O8 O 0.8201(5) 0.4405(3) 0.3065(2) 0.0652(16) Uani 1 1 d D . .
O9 O 0.6260(5) 0.6743(3) 0.2077(2) 0.0769(19) Uani 1 1 d . . .
O10 O 0.5825(4) 0.7766(3) 0.2610(2) 0.0714(17) Uani 1 1 d . B .
O11 O 0.6289(4) 0.8017(3) 0.4938(2) 0.0666(16) Uani 1 1 d D . .
O12 O 0.6733(4) 0.6935(3) 0.5250(2) 0.0641(15) Uani 1 1 d . A .
O13 O 0.2153(5) 0.5132(4) -0.0043(3) 0.0815(18) Uiso 1 1 d . . .
O14 O 0.4941(7) 0.5655(6) 0.2853(4) 0.142(3) Uiso 1 1 d . . .
O15 O 0.8544(5) 0.5673(4) 0.1947(3) 0.095(2) Uiso 1 1 d . . .
O16 O 0.4107(7) 0.5865(5) 0.4944(4) 0.123(3) Uiso 1 1 d . . .
O17 O 0.720(2) 0.369(2) 0.6588(13) 0.227(13) Uiso 0.50 1 d P . .
N1 N -0.0947(5) -0.3628(4) 0.0157(2) 0.0628(19) Uani 1 1 d . . .
N2 N -0.1199(4) 0.1022(3) 0.4470(2) 0.0374(12) Uani 1 1 d . . .
N3 N 0.2385(5) 0.3485(4) 0.0724(3) 0.0638(19) Uani 1 1 d . . .
N4 N 0.7824(4) 0.2179(3) 0.4612(2) 0.0361(12) Uani 1 1 d . . .
N5 N 0.3486(6) 0.4902(4) 0.0806(3) 0.065(2) Uani 1 1 d . . .
N6 N 0.3669(8) 0.8893(6) 0.5255(5) 0.036(3) Uiso 0.50 1 d PDU . 1
C1 C 0.4513(5) -0.0375(4) 0.2626(3) 0.0477(18) Uani 1 1 d . . .
H1A H 0.4965 -0.0154 0.2975 0.057 Uiso 1 1 calc R . .
H1B H 0.4788 -0.0698 0.2435 0.057 Uiso 1 1 calc R . .
C2 C 0.3591(5) -0.0824(3) 0.2654(3) 0.0394(15) Uani 1 1 d . . .
C3 C 0.2973(5) -0.1361(4) 0.2215(3) 0.0473(18) Uani 1 1 d . . .
H3 H 0.3167 -0.1482 0.1925 0.057 Uiso 1 1 calc R . .
C4 C 0.2056(5) -0.1725(4) 0.2205(3) 0.0425(16) Uani 1 1 d . . .
C5 C 0.1756(5) -0.1583(4) 0.2619(3) 0.0477(18) Uani 1 1 d . . .
C6 C 0.2391(4) -0.1072(4) 0.3076(2) 0.0372(15) Uani 1 1 d . . .
H6 H 0.2206 -0.0989 0.3372 0.045 Uiso 1 1 calc R . .
C7 C 0.3287(4) -0.0690(4) 0.3093(2) 0.0357(14) Uani 1 1 d . . .
C8 C 0.3867(4) -0.0091(4) 0.3583(3) 0.0399(16) Uani 1 1 d . . .
H8A H 0.3790 -0.0263 0.3882 0.048 Uiso 1 1 calc R . .
H8B H 0.4541 0.0019 0.3613 0.048 Uiso 1 1 calc R . .
C9 C 0.3563(4) 0.0585(4) 0.3580(2) 0.0352(14) Uani 1 1 d . . .
C10 C 0.2773(4) 0.0621(3) 0.3764(2) 0.0339(14) Uani 1 1 d . . .
H10 H 0.2516 0.0246 0.3902 0.041 Uiso 1 1 calc R . .
C11 C 0.2402(5) 0.1190(4) 0.3739(3) 0.0475(18) Uani 1 1 d . . .
C12 C 0.2720(6) 0.1764(4) 0.3530(3) 0.055(2) Uani 1 1 d . . .
C13 C 0.3549(5) 0.1760(4) 0.3388(3) 0.0475(18) Uani 1 1 d . . .
H13 H 0.3831 0.2161 0.3281 0.057 Uiso 1 1 calc R . .
C14 C 0.3959(4) 0.1179(4) 0.3404(3) 0.0434(17) Uani 1 1 d . . .
C15 C 0.4785(4) 0.1177(4) 0.3201(2) 0.0361(15) Uani 1 1 d . . .
H15A H 0.5223 0.1674 0.3316 0.043 Uiso 1 1 calc R . .
H15B H 0.5128 0.0851 0.3347 0.043 Uiso 1 1 calc R . .
C16 C 0.4477(4) 0.0927(4) 0.2625(3) 0.0374(15) Uani 1 1 d . . .
C17 C 0.4246(5) 0.1419(4) 0.2334(3) 0.0459(17) Uani 1 1 d . . .
H17 H 0.4329 0.1904 0.2513 0.055 Uiso 1 1 calc R . .
C18 C 0.3920(5) 0.1247(5) 0.1824(3) 0.059(2) Uani 1 1 d . . .
C19 C 0.3780(6) 0.0516(5) 0.1546(3) 0.059(2) Uani 1 1 d . . .
C20 C 0.4031(5) 0.0016(4) 0.1826(3) 0.0473(17) Uani 1 1 d . . .
H20 H 0.3979 -0.0463 0.1649 0.057 Uiso 1 1 calc R . .
C21 C 0.4357(4) 0.0224(4) 0.2363(3) 0.0418(16) Uani 1 1 d . . .
C22 C 0.1628(6) -0.2288(5) 0.1296(3) 0.060(2) Uani 1 1 d . . .
H22A H 0.2144 -0.2516 0.1306 0.072 Uiso 1 1 calc R . .
H22B H 0.1817 -0.1801 0.1236 0.072 Uiso 1 1 calc R . .
C23 C 0.0727(6) -0.2761(5) 0.0885(3) 0.063(2) Uani 1 1 d . . .
C24 C -0.0039(7) -0.2489(5) 0.0732(3) 0.070(2) Uani 1 1 d . . .
H24 H 0.0007 -0.1998 0.0878 0.084 Uiso 1 1 calc R . .
C25 C -0.0874(6) -0.2942(5) 0.0362(3) 0.059(2) Uani 1 1 d . . .
H25 H -0.1393 -0.2756 0.0257 0.071 Uiso 1 1 calc R . .
C26 C -0.0201(6) -0.3927(6) 0.0277(4) 0.072(3) Uani 1 1 d . . .
H26 H -0.0256 -0.4411 0.0107 0.087 Uiso 1 1 calc R . .
C27 C 0.1209(5) 0.0705(4) 0.4078(3) 0.0476(18) Uani 1 1 d . . .
H27A H 0.1682 0.0667 0.4381 0.057 Uiso 1 1 calc R . .
H27B H 0.1010 0.0239 0.3813 0.057 Uiso 1 1 calc R . .
C28 C 0.0377(5) 0.0826(4) 0.4220(3) 0.0396(15) Uani 1 1 d . . .
C29 C -0.0130(4) 0.0326(4) 0.4404(3) 0.0407(16) Uani 1 1 d . . .
H29 H 0.0062 -0.0091 0.4459 0.049 Uiso 1 1 calc R . .
C30 C -0.0903(4) 0.0436(4) 0.4506(3) 0.0469(18) Uani 1 1 d . . .
H30 H -0.1263 0.0068 0.4611 0.056 Uiso 1 1 calc R . .
C31 C -0.0704(5) 0.1509(4) 0.4294(3) 0.0445(17) Uani 1 1 d . . .
H31 H -0.0903 0.1930 0.4260 0.053 Uiso 1 1 calc R . .
C32 C 0.0078(5) 0.1442(4) 0.4158(3) 0.0487(18) Uani 1 1 d . . .
H32 H 0.0399 0.1799 0.4029 0.058 Uiso 1 1 calc R . .
C34 C 0.2994(16) 0.1967(11) 0.1623(8) 0.199(11) Uani 1 1 d . . .
H34A H 0.3194 0.2239 0.1987 0.239 Uiso 1 1 calc R . .
H34B H 0.2437 0.1554 0.1560 0.239 Uiso 1 1 calc R . .
C35 C 0.2704(8) 0.2482(6) 0.1282(4) 0.076(3) Uani 1 1 d . . .
C36 C 0.1966(8) 0.2731(6) 0.1233(5) 0.094(4) Uani 1 1 d . . .
H36 H 0.1520 0.2547 0.1389 0.112 Uiso 1 1 calc R . .
C37 C 0.1807(8) 0.3239(6) 0.0972(4) 0.081(3) Uani 1 1 d . . .
H37 H 0.1282 0.3420 0.0967 0.097 Uiso 1 1 calc R . .
C38 C 0.3158(8) 0.3280(6) 0.0761(3) 0.079(3) Uani 1 1 d . . .
H38 H 0.3611 0.3507 0.0624 0.095 Uiso 1 1 calc R . .
C39 C 0.3311(7) 0.2727(5) 0.1002(4) 0.074(3) Uani 1 1 d . . .
H39 H 0.3805 0.2519 0.0980 0.089 Uiso 1 1 calc R . .
C40 C 0.0437(6) -0.1615(5) 0.2928(4) 0.069(2) Uani 1 1 d . . .
H40A H 0.0587 -0.1787 0.3237 0.103 Uiso 1 1 calc R . .
H40B H -0.0247 -0.1751 0.2768 0.103 Uiso 1 1 calc R . .
H40C H 0.0692 -0.1085 0.3017 0.103 Uiso 1 1 calc R . .
C41 C 0.2628(7) 0.2855(6) 0.3260(5) 0.092(4) Uani 1 1 d . . .
H41A H 0.3279 0.3139 0.3454 0.137 Uiso 1 1 calc R . .
H41B H 0.2224 0.3179 0.3240 0.137 Uiso 1 1 calc R . .
H41C H 0.2592 0.2614 0.2914 0.137 Uiso 1 1 calc R . .
C42 C 0.3233(14) -0.0417(7) 0.0736(5) 0.153(7) Uani 1 1 d . . .
H42A H 0.3697 -0.0463 0.0563 0.230 Uiso 1 1 calc R . .
H42B H 0.2602 -0.0577 0.0483 0.230 Uiso 1 1 calc R . .
H42C H 0.3262 -0.0721 0.0978 0.230 Uiso 1 1 calc R . .
C43 C 0.9414(4) 0.7132(3) 0.4566(2) 0.0312(13) Uani 1 1 d . . .
H43A H 0.9853 0.7514 0.4488 0.037 Uiso 1 1 calc R . .
H43B H 0.9758 0.7043 0.4890 0.037 Uiso 1 1 calc R . .
C44 C 0.9104(4) 0.6437(3) 0.4141(3) 0.0347(14) Uani 1 1 d . . .
C45 C 0.8870(4) 0.5763(3) 0.4274(3) 0.0380(15) Uani 1 1 d . B .
H45 H 0.8925 0.5765 0.4619 0.046 Uiso 1 1 calc R . .
C46 C 0.8561(5) 0.5105(4) 0.3903(3) 0.0435(17) Uani 1 1 d . . .
C47 C 0.8490(5) 0.5088(3) 0.3408(3) 0.0464(17) Uani 1 1 d . B .
C48 C 0.8750(5) 0.5733(3) 0.3272(3) 0.0383(15) Uani 1 1 d . . .
H48 H 0.8725 0.5718 0.2930 0.046 Uiso 1 1 calc R B .
C49 C 0.9051(4) 0.6411(3) 0.3639(2) 0.0331(14) Uani 1 1 d . B .
C50 C 0.9264(4) 0.7095(3) 0.3436(2) 0.0349(14) Uani 1 1 d . . .
H50A H 0.9746 0.7496 0.3714 0.042 Uiso 1 1 calc R B .
H50B H 0.9526 0.6986 0.3156 0.042 Uiso 1 1 calc R . .
C51 C 0.8395(4) 0.7346(3) 0.3240(3) 0.0391(16) Uani 1 1 d . B .
C52 C 0.7758(5) 0.6953(4) 0.2738(3) 0.0411(16) Uani 1 1 d . . .
H52 H 0.7907 0.6576 0.2538 0.049 Uiso 1 1 calc R B .
C53 C 0.6933(6) 0.7121(4) 0.2547(3) 0.0507(19) Uani 1 1 d . B .
C54 C 0.8475(6) 0.4430(4) 0.4525(3) 0.056(2) Uani 1 1 d . . .
H54A H 0.8085 0.4688 0.4673 0.067 Uiso 1 1 calc R B .
H54B H 0.9145 0.4678 0.4721 0.067 Uiso 1 1 calc R . .
C55 C 0.7305(5) 0.8058(4) 0.3313(3) 0.0407(16) Uani 1 1 d . B .
H55 H 0.7144 0.8436 0.3505 0.049 Uiso 1 1 calc R . .
C56 C 0.8165(5) 0.7903(3) 0.3524(3) 0.0380(15) Uani 1 1 d . . .
C57 C 0.8726(5) 0.8305(3) 0.4078(3) 0.0445(17) Uani 1 1 d . B .
H57A H 0.9383 0.8286 0.4149 0.053 Uiso 1 1 calc R . .
H57B H 0.8732 0.8823 0.4135 0.053 Uiso 1 1 calc R . .
C58 C 0.8310(4) 0.7974(3) 0.4439(2) 0.0351(14) Uani 1 1 d . . .
C59 C 0.7558(5) 0.8189(4) 0.4535(3) 0.0449(17) Uani 1 1 d . A .
H59 H 0.7393 0.8581 0.4413 0.054 Uiso 1 1 calc R . .
C60 C 0.7022(5) 0.7839(4) 0.4814(3) 0.0490(19) Uani 1 1 d . A .
C61 C 0.7284(5) 0.7260(4) 0.5005(3) 0.0468(17) Uani 1 1 d . . .
C62 C 0.8076(4) 0.7083(3) 0.4924(2) 0.0340(14) Uani 1 1 d . A .
H62 H 0.8283 0.6722 0.5070 0.041 Uiso 1 1 calc R . .
C63 C 0.8574(4) 0.7411(3) 0.4639(2) 0.0338(14) Uani 1 1 d . A .
C65 C 0.8222(5) 0.3619(4) 0.4543(3) 0.0450(18) Uani 1 1 d . B .
C66 C 0.8478(5) 0.3461(4) 0.5017(3) 0.0449(17) Uani 1 1 d . . .
H66 H 0.8798 0.3840 0.5322 0.054 Uiso 1 1 calc R B .
C67 C 0.8256(4) 0.2737(3) 0.5033(3) 0.0400(16) Uani 1 1 d . B .
H67 H 0.8418 0.2631 0.5356 0.048 Uiso 1 1 calc R . .
C68 C 0.7584(5) 0.2335(4) 0.4152(3) 0.0502(19) Uani 1 1 d . B .
H68 H 0.7281 0.1950 0.3849 0.060 Uiso 1 1 calc R . .
C69 C 0.7781(5) 0.3068(4) 0.4120(3) 0.054(2) Uani 1 1 d . . .
H69 H 0.7599 0.3170 0.3796 0.065 Uiso 1 1 calc R B .
C70 C 0.6335(7) 0.6065(6) 0.1796(4) 0.078(3) Uani 1 1 d . . .
H70A H 0.6583 0.5785 0.2034 0.093 Uiso 1 1 calc R . .
H70B H 0.6759 0.6163 0.1593 0.093 Uiso 1 1 calc R . .
C71 C 0.5375(7) 0.5660(5) 0.1460(4) 0.073(3) Uani 1 1 d . . .
C72 C 0.4642(8) 0.5402(5) 0.1647(3) 0.073(3) Uani 1 1 d . . .
H72 H 0.4759 0.5482 0.2005 0.088 Uiso 1 1 calc R . .
C73 C 0.3783(6) 0.5046(5) 0.1324(3) 0.065(2) Uani 1 1 d . . .
H73 H 0.3324 0.4871 0.1473 0.078 Uiso 1 1 calc R . .
C74 C 0.4189(9) 0.5150(6) 0.0626(4) 0.095(4) Uani 1 1 d . . .
H74 H 0.4046 0.5054 0.0266 0.114 Uiso 1 1 calc R . .
C75 C 0.5082(7) 0.5526(5) 0.0918(4) 0.078(3) Uani 1 1 d . . .
H75 H 0.5523 0.5703 0.0759 0.094 Uiso 1 1 calc R . .
C76 C 0.6110(9) 0.8693(7) 0.4805(5) 0.034(3) Uiso 0.50 1 d PDU A 1
H76A H 0.5949 0.8635 0.4432 0.041 Uiso 0.50 1 calc PR A 1
H76B H 0.6671 0.9117 0.4982 0.041 Uiso 0.50 1 calc PR A 1
C77 C 0.5272(7) 0.8795(6) 0.4985(5) 0.024(2) Uiso 0.50 1 d PDU A 1
C78 C 0.4930(10) 0.8369(9) 0.5286(6) 0.032(5) Uiso 0.50 1 d PDU A 1
H78 H 0.5259 0.8044 0.5405 0.039 Uiso 0.50 1 calc PR A 1
C79 C 0.4121(9) 0.8409(9) 0.5413(5) 0.033(4) Uiso 0.50 1 d PDU A 1
H79 H 0.3892 0.8104 0.5605 0.040 Uiso 0.50 1 calc PR A 1
C80 C 0.3999(9) 0.9315(8) 0.4959(5) 0.056(6) Uiso 0.55(3) 1 d PDU A 1
H80 H 0.3664 0.9634 0.4833 0.067 Uiso 0.50 1 calc PR A 1
C81 C 0.4808(7) 0.9278(6) 0.4845(5) 0.033(3) Uiso 0.50 1 d PDU A 1
H81 H 0.5044 0.9599 0.4663 0.039 Uiso 0.50 1 calc PR A 1
C82 C 0.7006(7) 0.6378(6) 0.5474(5) 0.097(4) Uani 1 1 d . . .
H82A H 0.7030 0.5987 0.5209 0.146 Uiso 1 1 calc R A .
H82B H 0.6546 0.6181 0.5632 0.146 Uiso 1 1 calc R . .
H82C H 0.7627 0.6587 0.5735 0.146 Uiso 1 1 calc R . .
C83 C 0.5533(7) 0.8246(5) 0.2947(4) 0.086(3) Uani 1 1 d . . .
H83A H 0.5900 0.8750 0.3003 0.130 Uiso 1 1 calc R . .
H83B H 0.5635 0.8119 0.3274 0.130 Uiso 1 1 calc R . .
H83C H 0.4864 0.8197 0.2793 0.130 Uiso 1 1 calc R . .
C84 C 0.8050(12) 0.4413(8) 0.2528(5) 0.038(4) Uiso 0.45 1 d PDU B 1
H84A H 0.7864 0.3913 0.2316 0.056 Uiso 0.45 1 calc PR B 1
H84B H 0.8633 0.4691 0.2494 0.056 Uiso 0.45 1 calc PR B 1
H84C H 0.7552 0.4642 0.2416 0.056 Uiso 0.45 1 calc PR B 1
C87 C 0.6529(7) 0.6160(6) 0.3598(4) 0.078(3) Uiso 1 1 d . . .
H87A H 0.6914 0.6249 0.3378 0.116 Uiso 1 1 calc R . .
H87B H 0.6426 0.5654 0.3620 0.116 Uiso 1 1 calc R . .
H87C H 0.6854 0.6489 0.3941 0.116 Uiso 1 1 calc R . .
C88 C 0.4966(11) 0.6110(9) 0.3823(6) 0.135(5) Uiso 1 1 d . . .
H88A H 0.4333 0.6171 0.3734 0.202 Uiso 1 1 calc R . .
H88B H 0.5354 0.6443 0.4157 0.202 Uiso 1 1 calc R . .
H88C H 0.4929 0.5607 0.3838 0.202 Uiso 1 1 calc R . .
C89 C 0.4498(13) 0.6687(10) 0.5688(7) 0.160(6) Uiso 1 1 d . . .
H89A H 0.4253 0.6823 0.5967 0.239 Uiso 1 1 calc R . .
H89B H 0.4200 0.6858 0.5397 0.239 Uiso 1 1 calc R . .
H89C H 0.5180 0.6910 0.5804 0.239 Uiso 1 1 calc R . .
C90 C 0.5105(11) 0.5543(9) 0.5794(6) 0.131(5) Uiso 1 1 d . . .
H90A H 0.5501 0.5458 0.5577 0.196 Uiso 1 1 d . . .
H90B H 0.4898 0.5097 0.5896 0.196 Uiso 1 1 d . . .
H90C H 0.5503 0.5935 0.6105 0.196 Uiso 1 1 d . . .
C91 C 0.9037(8) 0.6908(7) 0.1686(5) 0.098(3) Uiso 1 1 d . . .
H91A H 0.8538 0.7084 0.1774 0.147 Uiso 1 1 calc R . .
H91B H 0.8808 0.6644 0.1324 0.147 Uiso 1 1 calc R . .
H91C H 0.9583 0.7323 0.1750 0.147 Uiso 1 1 calc R . .
C92 C 1.0241(12) 0.6071(10) 0.1852(7) 0.158(6) Uiso 1 1 d . . .
H92A H 1.0493 0.5741 0.2036 0.236 Uiso 1 1 calc R . .
H92B H 1.0747 0.6512 0.1908 0.236 Uiso 1 1 calc R . .
H92C H 0.9974 0.5829 0.1486 0.236 Uiso 1 1 calc R . .
C93 C 0.8288(15) 0.2993(13) 0.6478(9) 0.091(6) Uiso 0.50 1 d P . .
H93A H 0.8785 0.3434 0.6523 0.136 Uiso 0.50 1 calc PR . .
H93B H 0.8399 0.2573 0.6278 0.136 Uiso 0.50 1 calc PR . .
H93C H 0.8291 0.2919 0.6813 0.136 Uiso 0.50 1 calc PR . .
C94 C 0.668(2) 0.2264(15) 0.6186(11) 0.121(9) Uiso 0.50 1 d P . .
H94A H 0.6009 0.2179 0.6018 0.182 Uiso 0.50 1 calc PR . .
H94B H 0.6794 0.2238 0.6541 0.182 Uiso 0.50 1 calc PR . .
H94C H 0.6900 0.1892 0.6006 0.182 Uiso 0.50 1 calc PR . .
N6' N 0.3460(7) 0.8787(6) 0.5030(4) 0.033(3) Uiso 0.50 1 d PDU . 2
C76' C 0.5823(10) 0.8380(9) 0.4567(6) 0.047(3) Uiso 0.50 1 d PDU A 2
H76C H 0.5595 0.8062 0.4215 0.056 Uiso 0.50 1 calc PR A 2
H76D H 0.6259 0.8845 0.4580 0.056 Uiso 0.50 1 calc PR A 2
C77' C 0.4991(9) 0.8515(8) 0.4742(5) 0.042(3) Uiso 0.50 1 d PDU A 2
C78' C 0.4955(11) 0.8507(11) 0.5226(6) 0.041(5) Uiso 0.50 1 d PDU A 2
H78' H 0.5453 0.8415 0.5465 0.050 Uiso 0.50 1 calc PR A 2
C79' C 0.4186(8) 0.8636(8) 0.5366(5) 0.027(3) Uiso 0.50 1 d PDU A 2
H79' H 0.4164 0.8619 0.5698 0.033 Uiso 0.50 1 calc PR A 2
C80' C 0.3536(10) 0.8806(8) 0.4568(5) 0.052(4) Uiso 0.50 1 d PDU A 2
H80' H 0.3046 0.8910 0.4331 0.062 Uiso 0.50 1 calc PR A 2
C81' C 0.4277(10) 0.8686(10) 0.4419(7) 0.068(5) Uiso 0.50 1 d PDU A 2
H81' H 0.4297 0.8722 0.4090 0.082 Uiso 0.50 1 calc PR A 2
C84' C 0.8469(12) 0.4378(8) 0.2604(5) 0.055(4) Uiso 0.55 1 d PDU B 2
H84D H 0.8265 0.3873 0.2397 0.082 Uiso 0.55 1 calc PR B 2
H84E H 0.9153 0.4567 0.2700 0.082 Uiso 0.55 1 calc PR B 2
H84F H 0.8169 0.4675 0.2406 0.082 Uiso 0.55 1 calc PR B 2
C27A C 0.0626(7) -0.3495(5) 0.0653(3) 0.074(3) Uani 1 1 d . . .
H27C H 0.1133 -0.3696 0.0757 0.089 Uiso 1 1 calc R . .
C54A C 0.6686(5) 0.7661(4) 0.2821(3) 0.0483(18) Uani 1 1 d . . .
S1 S 0.1952(4) 0.4912(3) -0.0637(2) 0.1651(18) Uiso 1 1 d D . .
C86 C 0.1157(18) 0.5566(14) -0.0870(10) 0.233(8) Uiso 1 1 d D . .
H86A H 0.0599 0.5471 -0.0762 0.350 Uiso 1 1 calc R . .
H86B H 0.0963 0.5466 -0.1243 0.350 Uiso 1 1 calc R . .
H86C H 0.1526 0.6077 -0.0717 0.350 Uiso 1 1 calc R . .
C85 C 0.2989(17) 0.5328(14) -0.0955(10) 0.233(8) Uiso 1 1 d D . .
H85A H 0.3485 0.5085 -0.0886 0.350 Uiso 1 1 calc R . .
H85B H 0.3260 0.5852 -0.0800 0.350 Uiso 1 1 calc R . .
H85C H 0.2701 0.5238 -0.1324 0.350 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 0.0033 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'
Br Br -0.2901 2.4595 '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'
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'
S S 0.1246 0.1234 '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
N6 Cu1 N2 171.6(4) 2_666 1_655
N6 Cu1 N6' 16.6(4) 2_666 2_666
N2 Cu1 N6' 171.9(3) 1_655 2_666
N6 Cu1 N4 88.4(3) 2_666 .
N2 Cu1 N4 91.9(2) 1_655 .
N6' Cu1 N4 88.5(3) 2_666 .
N6 Cu1 Br2 82.2(3) 2_666 .
N2 Cu1 Br2 91.24(15) 1_655 .
N6' Cu1 Br2 94.7(3) 2_666 .
N4 Cu1 Br2 130.16(16) . .
N6 Cu1 Br1 99.0(3) 2_666 .
N2 Cu1 Br1 88.88(15) 1_655 .
N6' Cu1 Br1 83.3(3) 2_666 .
N4 Cu1 Br1 109.38(16) . .
Br2 Cu1 Br1 120.41(4) . .
N5 Cu2 N1 173.7(4) . 2
N5 Cu2 N3 88.0(3) . .
N1 Cu2 N3 90.9(3) 2 .
N5 Cu2 O13 88.3(3) . .
N1 Cu2 O13 92.1(3) 2 .
N3 Cu2 O13 173.4(3) . .
N5 Cu2 Br3 93.2(3) . .
N1 Cu2 Br3 93.1(2) 2 .
N3 Cu2 Br3 95.4(2) . .
O13 Cu2 Br3 90.25(19) . .
O14 S2 C87 104.9(6) . .
O14 S2 C88 106.0(7) . .
C87 S2 C88 98.8(7) . .
C90 S3 O16 122.0(8) . .
C90 S3 C89 109.4(9) . .
O16 S3 C89 85.3(8) . .
O15 S4 C92 111.8(7) . .
O15 S4 C91 107.6(5) . .
C92 S4 C91 100.9(7) . .
O17 S5 C93 99.6(16) . .
O17 S5 C94 111.6(18) . .
C93 S5 C94 93.2(14) . .
C4 O1 C22 117.5(6) . .
C5 O2 C40 115.6(6) . .
C27 O3 C11 115.6(5) . .
C12 O4 C41 117.0(6) . .
C34 O5 C18 116.0(8) . .
C19 O6 C42 116.1(8) . .
C46 O7 C54 114.6(5) . .
C47 O8 C84' 115.5(8) . .
C47 O8 C84 114.8(8) . .
C84' O8 C84 25.5(7) . .
C53 O9 C70 119.8(6) . .
C54A O10 C83 115.6(6) . .
C60 O11 C76' 110.1(7) . .
C60 O11 C76 114.2(6) . .
C76' O11 C76 29.8(7) . .
C61 O12 C82 117.4(6) . .
S1 O13 Cu2 118.3(4) . .
C25 N1 C26 122.6(7) . .
C25 N1 Cu2 120.2(6) . 2
C26 N1 Cu2 117.2(6) . 2
C30 N2 C31 115.7(6) . .
C30 N2 Cu1 118.6(4) . 1_455
C31 N2 Cu1 125.7(4) . 1_455
C38 N3 C37 120.2(7) . .
C38 N3 Cu2 118.0(6) . .
C37 N3 Cu2 121.3(6) . .
C67 N4 C68 118.1(5) . .
C67 N4 Cu1 120.6(4) . .
C68 N4 Cu1 121.2(5) . .
C74 N5 C73 112.0(8) . .
C74 N5 Cu2 123.3(6) . .
C73 N5 Cu2 124.3(6) . .
C79 N6 C80 119.5(12) . .
C79 N6 Cu1 122.0(8) . 2_666
C80 N6 Cu1 117.7(8) . 2_666
C21 C1 C2 111.0(5) . .
C3 C2 C7 118.0(6) . .
C3 C2 C1 118.4(6) . .
C7 C2 C1 123.5(6) . .
C2 C3 C4 120.0(6) . .
C5 C4 O1 116.5(6) . .
C5 C4 C3 121.9(6) . .
O1 C4 C3 121.6(6) . .
O2 C5 C4 117.2(6) . .
O2 C5 C6 124.1(7) . .
C4 C5 C6 118.8(6) . .
C7 C6 C5 120.6(6) . .
C6 C7 C2 120.6(6) . .
C6 C7 C8 116.0(6) . .
C2 C7 C8 123.1(6) . .
C9 C8 C7 110.9(5) . .
C14 C9 C10 117.8(6) . .
C14 C9 C8 126.0(6) . .
C10 C9 C8 116.1(6) . .
C11 C10 C9 120.3(6) . .
C10 C11 O3 125.2(6) . .
C10 C11 C12 124.0(7) . .
O3 C11 C12 110.7(6) . .
O4 C12 C11 119.6(7) . .
O4 C12 C13 124.6(6) . .
C11 C12 C13 115.5(7) . .
C14 C13 C12 122.3(6) . .
C13 C14 C9 119.6(6) . .
C13 C14 C15 119.5(6) . .
C9 C14 C15 120.8(6) . .
C16 C15 C14 112.8(5) . .
C21 C16 C17 117.6(6) . .
C21 C16 C15 123.0(6) . .
C17 C16 C15 119.2(6) . .
C18 C17 C16 124.4(7) . .
C17 C18 O5 124.3(8) . .
C17 C18 C19 118.7(7) . .
O5 C18 C19 116.9(7) . .
O6 C19 C20 124.8(8) . .
O6 C19 C18 116.9(7) . .
C20 C19 C18 118.3(7) . .
C21 C20 C19 120.6(7) . .
C16 C21 C20 120.4(6) . .
C16 C21 C1 123.2(6) . .
C20 C21 C1 116.3(6) . .
O1 C22 C23 104.5(7) . .
C24 C23 C27A 118.0(8) . .
C24 C23 C22 120.8(8) . .
C27A C23 C22 121.2(8) . .
C23 C24 C25 119.8(9) . .
N1 C25 C24 120.7(8) . .
C27A C26 N1 117.8(9) . .
O3 C27 C28 112.2(6) . .
C29 C28 C32 118.1(6) . .
C29 C28 C27 121.0(6) . .
C32 C28 C27 120.9(6) . .
C30 C29 C28 119.3(6) . .
N2 C30 C29 124.9(6) . .
N2 C31 C32 124.6(6) . .
C31 C32 C28 117.2(6) . .
O5 C34 C35 114.0(11) . .
C36 C35 C39 116.0(8) . .
C36 C35 C34 126.5(10) . .
C39 C35 C34 117.4(10) . .
C35 C36 C37 123.4(10) . .
N3 C37 C36 120.6(9) . .
N3 C38 C39 120.1(9) . .
C38 C39 C35 118.7(9) . .
C44 C43 C63 112.8(5) . .
C49 C44 C45 118.1(6) . .
C49 C44 C43 124.6(5) . .
C45 C44 C43 117.3(6) . .
C46 C45 C44 120.5(6) . .
C47 C46 C45 120.9(6) . .
C47 C46 O7 114.7(6) . .
C45 C46 O7 124.5(6) . .
C46 C47 C48 119.8(6) . .
C46 C47 O8 116.9(6) . .
C48 C47 O8 123.2(6) . .
C47 C48 C49 120.7(6) . .
C44 C49 C48 120.0(6) . .
C44 C49 C50 123.9(5) . .
C48 C49 C50 116.1(6) . .
C51 C50 C49 112.9(5) . .
C56 C51 C52 118.7(6) . .
C56 C51 C50 124.3(6) . .
C52 C51 C50 116.9(6) . .
C53 C52 C51 120.2(6) . .
C54A C53 C52 122.2(7) . .
C54A C53 O9 114.1(7) . .
C52 C53 O9 123.6(7) . .
O7 C54 C65 106.1(6) . .
C54A C55 C56 121.1(7) . .
C51 C56 C55 119.2(6) . .
C51 C56 C57 123.7(6) . .
C55 C56 C57 116.7(6) . .
C58 C57 C56 111.1(5) . .
C59 C58 C63 118.6(6) . .
C59 C58 C57 117.3(6) . .
C63 C58 C57 123.8(6) . .
C58 C59 C60 122.2(6) . .
O11 C60 C61 114.5(6) . .
O11 C60 C59 126.8(6) . .
C61 C60 C59 118.7(6) . .
O12 C61 C62 126.6(6) . .
O12 C61 C60 115.8(6) . .
C62 C61 C60 117.6(6) . .
C63 C62 C61 123.2(6) . .
C62 C63 C58 119.6(5) . .
C62 C63 C43 116.9(5) . .
C58 C63 C43 123.5(6) . .
C69 C65 C66 119.1(6) . .
C69 C65 C54 122.3(7) . .
C66 C65 C54 118.5(7) . .
C67 C66 C65 118.6(7) . .
N4 C67 C66 123.0(7) . .
N4 C68 C69 120.7(7) . .
C65 C69 C68 120.5(7) . .
O9 C70 C71 105.6(7) . .
C72 C71 C75 113.4(9) . .
C72 C71 C70 122.9(9) . .
C75 C71 C70 123.7(10) . .
C73 C72 C71 120.2(8) . .
C72 C73 N5 127.8(9) . .
N5 C74 C75 125.2(10) . .
C74 C75 C71 121.3(11) . .
O11 C76 C77 105.3(8) . .
C81 C77 C78 116.9(11) . .
C81 C77 C76 121.4(10) . .
C78 C77 C76 121.6(9) . .
C79 C78 C77 122.3(14) . .
N6 C79 C78 118.7(14) . .
C81 C80 N6 121.0(12) . .
C77 C81 C80 121.5(11) . .
C80' N6' C79' 116.4(11) . .
C80' N6' Cu1 131.2(9) . 2_666
C79' N6' Cu1 112.4(8) . 2_666
O11 C76' C77' 104.0(9) . .
C81' C77' C78' 117.7(13) . .
C81' C77' C76' 119.7(12) . .
C78' C77' C76' 122.6(11) . .
C77' C78' C79' 120.3(14) . .
N6' C79' C78' 121.2(12) . .
N6' C80' C81' 124.1(14) . .
C80' C81' C77' 120.3(15) . .
C26 C27A C23 121.0(9) . .
C53 C54A O10 118.1(6) . .
C53 C54A C55 118.6(7) . .
O10 C54A C55 123.2(7) . .
O13 S1 C86 101.5(8) . .
O13 S1 C85 120.5(8) . .
C86 S1 C85 93.6(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.5716(12) .
Br2 Cu1 2.4625(12) .
Br3 Cu2 2.814(2) .
Cu1 N6 2.060(11) 2_666
Cu1 N2 2.070(5) 1_655
Cu1 N6' 2.101(10) 2_666
Cu1 N4 2.107(5) .
Cu2 N5 1.996(7) .
Cu2 N1 2.051(6) 2
Cu2 N3 2.089(7) .
Cu2 O13 2.134(7) .
S2 O14 1.591(11) .
S2 C87 1.690(10) .
S2 C88 1.785(16) .
S3 C90 1.533(16) .
S3 O16 1.594(10) .
S3 C89 1.697(18) .
S4 O15 1.473(8) .
S4 C92 1.736(17) .
S4 C91 1.814(12) .
S5 O17 1.54(4) .
S5 C93 1.64(2) .
S5 C94 1.66(3) .
O1 C4 1.402(8) .
O1 C22 1.444(9) .
O2 C5 1.369(8) .
O2 C40 1.479(11) .
O3 C27 1.409(8) .
O3 C11 1.414(8) .
O4 C12 1.329(9) .
O4 C41 1.495(10) .
O5 C34 1.286(16) .
O5 C18 1.370(9) .
O6 C19 1.384(10) .
O6 C42 1.496(14) .
O7 C46 1.405(8) .
O7 C54 1.440(10) .
O8 C47 1.392(8) .
O8 C84' 1.461(13) .
O8 C84 1.471(13) .
O9 C53 1.390(9) .
O9 C70 1.455(11) .
O10 C54A 1.378(9) .
O10 C83 1.439(12) .
O11 C60 1.366(8) .
O11 C76' 1.483(13) .
O11 C76 1.498(11) .
O12 C61 1.357(8) .
O12 C82 1.438(10) .
O13 S1 1.573(8) .
N1 C25 1.322(11) .
N1 C26 1.392(11) .
N1 Cu2 2.051(6) 2
N2 C30 1.332(8) .
N2 C31 1.336(8) .
N2 Cu1 2.070(5) 1_455
N3 C38 1.323(12) .
N3 C37 1.335(12) .
N4 C67 1.345(9) .
N4 C68 1.359(9) .
N5 C74 1.349(14) .
N5 C73 1.359(11) .
N6 C79 1.362(13) .
N6 C80 1.389(13) .
N6 Cu1 2.060(11) 2_666
C1 C21 1.523(10) .
C1 C2 1.527(10) .
C2 C3 1.407(10) .
C2 C7 1.436(9) .
C3 C4 1.427(10) .
C4 C5 1.372(10) .
C5 C6 1.420(9) .
C6 C7 1.402(9) .
C7 C8 1.532(9) .
C8 C9 1.493(9) .
C9 C14 1.424(9) .
C9 C10 1.457(9) .
C10 C11 1.362(10) .
C11 C12 1.413(10) .
C12 C13 1.440(10) .
C13 C14 1.416(10) .
C14 C15 1.531(9) .
C15 C16 1.511(9) .
C16 C21 1.378(10) .
C16 C17 1.416(9) .
C17 C18 1.335(11) .
C18 C19 1.433(12) .
C19 C20 1.417(11) .
C20 C21 1.406(10) .
C22 C23 1.514(11) .
C23 C24 1.396(12) .
C23 C27A 1.415(12) .
C24 C25 1.399(11) .
C26 C27A 1.387(12) .
C27 C28 1.495(9) .
C28 C29 1.379(9) .
C28 C32 1.403(10) .
C29 C30 1.350(9) .
C31 C32 1.386(9) .
C34 C35 1.567(14) .
C35 C36 1.318(13) .
C35 C39 1.437(13) .
C36 C37 1.365(13) .
C38 C39 1.407(12) .
C43 C44 1.517(9) .
C43 C63 1.560(8) .
C44 C49 1.387(9) .
C44 C45 1.430(9) .
C45 C46 1.390(10) .
C46 C47 1.363(10) .
C47 C48 1.388(9) .
C48 C49 1.413(9) .
C49 C50 1.549(8) .
C50 C51 1.526(9) .
C51 C56 1.398(10) .
C51 C52 1.438(10) .
C52 C53 1.377(10) .
C53 C54A 1.373(11) .
C54 C65 1.557(9) .
C55 C54A 1.411(10) .
C55 C56 1.422(9) .
C56 C57 1.521(10) .
C57 C58 1.508(10) .
C58 C59 1.393(9) .
C58 C63 1.411(9) .
C59 C60 1.436(10) .
C60 C61 1.429(10) .
C61 C62 1.403(9) .
C62 C63 1.397(9) .
C65 C69 1.343(11) .
C65 C66 1.397(10) .
C66 C67 1.391(9) .
C68 C69 1.421(10) .
C70 C71 1.470(13) .
C71 C72 1.406(14) .
C71 C75 1.425(13) .
C72 C73 1.332(12) .
C74 C75 1.352(14) .
C76 C77 1.550(13) .
C77 C81 1.357(12) .
C77 C78 1.411(13) .
C78 C79 1.402(12) .
C80 C81 1.383(13) .
N6' C80' 1.342(13) .
N6' C79' 1.383(12) .
N6' Cu1 2.101(10) 2_666
C76' C77' 1.550(15) .
C77' C81' 1.374(14) .
C77' C78' 1.380(14) .
C78' C79' 1.406(12) .
C80' C81' 1.372(14) .
S1 C86 2.03(2) .
S1 C85 2.12(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 -0.020 0.002 0.000 3428 886 ' '
