#------------------------------------------------------------------------------
#$Date: 2015-12-07 05:29:21 +0200 (Mon, 07 Dec 2015) $
#$Revision: 170852 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118134.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_7118134
loop_
_publ_author_name
'Boer, Stephanie A.'
'Turner, David R.'
_publ_section_title
;
 Self-selecting homochiral quadruple-stranded helicates and control of
 supramolecular chirality.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              17375
_journal_page_last               17378
_journal_paper_doi               10.1039/c5cc07422c
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C114 H116 Cu4 N8 O44 S4, 2(C4 H9 N O)'
_chemical_formula_sum            'C122 H134 Cu4 N10 O46 S4'
_chemical_formula_weight         2858.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-03 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.820(12)
_cell_angle_beta                 107.63(2)
_cell_angle_gamma                106.68(2)
_cell_formula_units_Z            1
_cell_length_a                   14.751(10)
_cell_length_b                   17.672(3)
_cell_length_c                   19.460(6)
_cell_measurement_reflns_used    144847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      1.167
_cell_volume                     4358(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            144847
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.215
_diffrn_reflns_theta_min         1.167
_diffrn_source                   'MX1 beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
Void centred between cages.  Calcualtes close to 6 DMA molecules per void.
Ambiguity exists in assignment due to mixed solvents used.
;
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         20739
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1365P)²+4.8596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15331
_reflns_number_total             20739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07422c2.cif
_cod_data_source_block           racemic_sq
_cod_database_code               7118134
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.88308(4) 0.80396(3) 0.85531(3) 0.05300(15) Uani 1 1 d . . .
Cu2 Cu 0.75211(4) 0.68742(3) 0.72213(3) 0.05381(15) Uani 1 1 d . . .
S1 S 0.09312(10) 0.38538(8) 0.68854(7) 0.0657(3) Uani 1 1 d . . .
S2 S 0.61162(13) 0.12155(8) 0.64491(10) 0.0845(4) Uani 1 1 d . . .
O1 O 0.7560(3) 0.82011(18) 0.8562(2) 0.0643(8) Uani 1 1 d . . .
O2 O 0.6457(2) 0.71318(18) 0.7472(2) 0.0643(8) Uani 1 1 d . . .
O3 O 0.6012(3) 0.6524(2) 0.8771(2) 0.0689(8) Uani 1 1 d . . .
O4 O 0.3565(3) 0.7161(2) 0.7211(3) 0.0847(11) Uani 1 1 d . . .
O5 O 0.0852(3) 0.3205(2) 0.7223(2) 0.0819(10) Uani 1 1 d . . .
O6 O 0.0307(3) 0.4343(2) 0.6916(2) 0.0764(9) Uani 1 1 d . . .
O7 O -0.0091(3) 0.17299(19) 0.3153(2) 0.0680(8) Uani 1 1 d . . .
O8 O -0.0443(3) 0.4233(2) 0.3916(2) 0.0700(8) Uani 1 1 d . . .
O9 O 0.1295(2) 0.32786(18) 0.29176(18) 0.0597(7) Uani 1 1 d . . .
O10 O 0.0183(2) 0.23754(18) 0.17515(17) 0.0576(7) Uani 1 1 d . . .
O11 O 0.8558(3) 0.71869(17) 0.90178(17) 0.0584(7) Uani 1 1 d . . .
O12 O 0.7541(2) 0.61621(17) 0.78819(18) 0.0568(7) Uani 1 1 d . . .
O13 O 0.9182(3) 0.5409(2) 0.8318(2) 0.0710(9) Uani 1 1 d . . .
O14 O 0.6021(3) 0.4223(2) 0.8329(3) 0.0856(12) Uani 1 1 d . . .
O15 O 0.5448(4) 0.0913(2) 0.6812(3) 0.0923(12) Uani 1 1 d . . .
O16 O 0.6834(4) 0.0841(3) 0.6353(3) 0.1018(14) Uani 1 1 d . . .
O17 O 0.2069(3) 0.0974(2) 0.4667(2) 0.0793(10) Uani 1 1 d . . .
O18 O 0.3352(3) 0.0878(3) 0.2801(3) 0.0835(11) Uani 1 1 d . . .
O19 O 0.2208(3) 0.2127(2) 0.3117(2) 0.0692(8) Uani 1 1 d . . .
O20 O 0.1006(3) 0.11858(18) 0.2004(2) 0.0625(7) Uani 1 1 d . . .
O21 O 0.9887(4) 0.8983(2) 0.9606(3) 0.0979(14) Uani 1 1 d D . .
H21 H 1.008(7) 0.9491(19) 0.960(4) 0.147 Uiso 1 1 d D U .
O22 O 0.6433(5) 0.5937(4) 0.6163(3) 0.128(2) Uani 1 1 d . . .
H22A H 0.5836 0.5602 0.6103 0.192 Uiso 1 1 d R U .
H22B H 0.6255 0.6037 0.5737 0.192 Uiso 1 1 d R U .
N1 N 0.4970(3) 0.7042(2) 0.8036(3) 0.0653(9) Uani 1 1 d . . .
N2 N -0.0325(3) 0.2989(2) 0.3342(2) 0.0601(8) Uani 1 1 d . . .
N3 N 0.7684(3) 0.4978(2) 0.8513(2) 0.0546(8) Uani 1 1 d . . .
N4 N 0.2451(4) 0.0856(3) 0.3597(3) 0.0695(10) Uani 1 1 d . . .
C1 C 0.6677(4) 0.7718(3) 0.8070(3) 0.0627(11) Uani 1 1 d . . .
C2 C 0.5757(4) 0.7866(3) 0.8196(4) 0.0711(13) Uani 1 1 d . . .
H2 H 0.5463 0.8118 0.7815 0.085 Uiso 1 1 calc R U .
C3 C 0.6053(4) 0.8465(3) 0.8999(4) 0.0799(15) Uani 1 1 d . . .
H3A H 0.6334 0.8213 0.9377 0.096 Uiso 1 1 calc R U .
H3B H 0.6610 0.8994 0.9089 0.096 Uiso 1 1 calc R U .
C4 C 0.5207(5) 0.8670(4) 0.9143(4) 0.0884(17) Uani 1 1 d . . .
H4 H 0.4617 0.8130 0.8996 0.106 Uiso 1 1 calc R U .
C5 C 0.5535(6) 0.9141(4) 0.9989(4) 0.103(2) Uani 1 1 d . . .
H5A H 0.4964 0.9270 1.0071 0.154 Uiso 1 1 calc R U .
H5B H 0.5723 0.8792 1.0290 0.154 Uiso 1 1 calc R U .
H5C H 0.6128 0.9665 1.0151 0.154 Uiso 1 1 calc R U .
C6 C 0.4841(7) 0.9168(5) 0.8646(5) 0.118(3) Uani 1 1 d . . .
H6A H 0.4282 0.9298 0.8749 0.176 Uiso 1 1 calc R U .
H6B H 0.5414 0.9692 0.8767 0.176 Uiso 1 1 calc R U .
H6C H 0.4591 0.8834 0.8104 0.176 Uiso 1 1 calc R U .
C7 C 0.5191(3) 0.6434(3) 0.8327(3) 0.0595(10) Uani 1 1 d . . .
C8 C 0.3946(4) 0.6759(3) 0.7539(3) 0.0680(12) Uani 1 1 d . . .
C9 C 0.3458(3) 0.5881(3) 0.7532(3) 0.0589(10) Uani 1 1 d . . .
C10 C 0.4206(4) 0.5684(3) 0.7986(3) 0.0604(10) Uani 1 1 d . . .
C11 C 0.4000(4) 0.4905(3) 0.8092(3) 0.0622(10) Uani 1 1 d . . .
H11 H 0.4524 0.4767 0.8396 0.075 Uiso 1 1 calc R U .
C12 C 0.2972(4) 0.4340(3) 0.7722(3) 0.0637(11) Uani 1 1 d . . .
H12 H 0.2785 0.3800 0.7773 0.076 Uiso 1 1 calc R U .
C13 C 0.2226(4) 0.4563(3) 0.7283(3) 0.0595(10) Uani 1 1 d . . .
C14 C 0.2442(4) 0.5336(3) 0.7172(3) 0.0616(10) Uani 1 1 d . . .
H14 H 0.1924 0.5478 0.6866 0.074 Uiso 1 1 calc R U .
C15 C 0.0292(3) 0.3762(3) 0.5394(3) 0.0590(10) Uani 1 1 d . . .
H15 H 0.0189 0.4268 0.5555 0.071 Uiso 1 1 calc R U .
C16 C 0.0656(4) 0.3385(3) 0.5901(3) 0.0605(10) Uani 1 1 d . . .
C17 C 0.0823(4) 0.2648(3) 0.5681(3) 0.0667(11) Uani 1 1 d . . .
H17 H 0.1095 0.2421 0.6057 0.080 Uiso 1 1 calc R U .
C18 C 0.0593(4) 0.2243(3) 0.4912(3) 0.0662(11) Uani 1 1 d . . .
H18 H 0.0688 0.1734 0.4748 0.079 Uiso 1 1 calc R U .
C19 C 0.0227(4) 0.2614(3) 0.4413(3) 0.0586(10) Uani 1 1 d . . .
C20 C 0.0083(4) 0.3363(3) 0.4631(3) 0.0590(10) Uani 1 1 d . . .
C21 C -0.0264(3) 0.3612(3) 0.3962(3) 0.0593(10) Uani 1 1 d . . .
C22 C -0.0074(4) 0.2356(3) 0.3568(3) 0.0579(9) Uani 1 1 d . . .
C23 C -0.0454(4) 0.3056(3) 0.2589(3) 0.0586(9) Uani 1 1 d . . .
H23 H -0.0359 0.3650 0.2627 0.070 Uiso 1 1 calc R U .
C24 C -0.1532(4) 0.2493(3) 0.2001(3) 0.0698(12) Uani 1 1 d . . .
H24A H -0.2038 0.2571 0.2219 0.084 Uiso 1 1 calc R U .
H24B H -0.1604 0.1900 0.1898 0.084 Uiso 1 1 calc R U .
C25 C -0.1785(4) 0.2668(4) 0.1244(3) 0.0775(14) Uani 1 1 d . . .
H25 H -0.1171 0.2725 0.1110 0.093 Uiso 1 1 calc R U .
C26 C -0.2657(6) 0.1920(5) 0.0624(5) 0.117(3) Uani 1 1 d . . .
H26A H -0.3273 0.1824 0.0741 0.175 Uiso 1 1 calc R U .
H26B H -0.2476 0.1425 0.0589 0.175 Uiso 1 1 calc R U .
H26C H -0.2796 0.2021 0.0134 0.175 Uiso 1 1 calc R U .
C27 C -0.1940(6) 0.3488(5) 0.1305(4) 0.0972(19) Uani 1 1 d . . .
H27A H -0.1340 0.3947 0.1722 0.146 Uiso 1 1 calc R U .
H27B H -0.2024 0.3596 0.0821 0.146 Uiso 1 1 calc R U .
H27C H -0.2557 0.3451 0.1411 0.146 Uiso 1 1 calc R U .
C28 C 0.0415(4) 0.2881(2) 0.2396(3) 0.0566(9) Uani 1 1 d . . .
C29 C 0.8002(3) 0.6436(2) 0.8603(2) 0.0534(9) Uani 1 1 d . . .
C30 C 0.7821(3) 0.5793(2) 0.9009(2) 0.0542(9) Uani 1 1 d . . .
H30 H 0.7164 0.5732 0.9080 0.065 Uiso 1 1 calc R U .
C31 C 0.8668(4) 0.6054(3) 0.9795(3) 0.0622(10) Uani 1 1 d . . .
H31A H 0.9323 0.6106 0.9733 0.075 Uiso 1 1 calc R U .
H31B H 0.8753 0.6615 1.0106 0.075 Uiso 1 1 calc R U .
C32 C 0.8474(5) 0.5453(3) 1.0232(3) 0.0741(13) Uani 1 1 d . . .
H32 H 0.8292 0.4872 0.9890 0.089 Uiso 1 1 calc R U .
C33 C 0.7593(6) 0.5466(5) 1.0476(4) 0.101(2) Uani 1 1 d . . .
H33A H 0.6963 0.5296 1.0021 0.152 Uiso 1 1 calc R U .
H33B H 0.7757 0.6035 1.0805 0.152 Uiso 1 1 calc R U .
H33C H 0.7490 0.5076 1.0759 0.152 Uiso 1 1 calc R U .
C34 C 0.9438(6) 0.5680(4) 1.0939(4) 0.0949(19) Uani 1 1 d . . .
H34A H 0.9630 0.6251 1.1276 0.142 Uiso 1 1 calc R U .
H34B H 1.0002 0.5649 1.0782 0.142 Uiso 1 1 calc R U .
H34C H 0.9303 0.5285 1.1213 0.142 Uiso 1 1 calc R U .
C35 C 0.8396(4) 0.4877(3) 0.8210(3) 0.0581(9) Uani 1 1 d . . .
C36 C 0.6788(4) 0.4263(3) 0.8221(3) 0.0621(10) Uani 1 1 d . . .
C37 C 0.6987(4) 0.3603(3) 0.7732(3) 0.0616(10) Uani 1 1 d . . .
C38 C 0.7953(4) 0.3968(3) 0.7729(3) 0.0599(10) Uani 1 1 d . . .
C39 C 0.8352(4) 0.3513(3) 0.7325(3) 0.0754(14) Uani 1 1 d . . .
H39 H 0.9006 0.3771 0.7316 0.090 Uiso 1 1 calc R U .
C40 C 0.7773(5) 0.2668(3) 0.6933(3) 0.0771(14) Uani 1 1 d . . .
H40 H 0.8032 0.2335 0.6653 0.092 Uiso 1 1 calc R U .
C41 C 0.6813(4) 0.2304(3) 0.6949(3) 0.0745(13) Uani 1 1 d . . .
C42 C 0.6379(4) 0.2761(3) 0.7329(3) 0.0715(12) Uani 1 1 d . . .
H42 H 0.5707 0.2513 0.7314 0.086 Uiso 1 1 calc R U .
C43 C 0.4349(5) 0.1131(3) 0.5421(4) 0.0777(14) Uani 1 1 d . . .
H43 H 0.4090 0.1151 0.5814 0.093 Uiso 1 1 calc R U .
C44 C 0.5341(5) 0.1170(3) 0.5552(3) 0.0789(14) Uani 1 1 d . . .
C45 C 0.5733(5) 0.1155(4) 0.4975(4) 0.0891(17) Uani 1 1 d . . .
H45 H 0.6422 0.1193 0.5088 0.107 Uiso 1 1 calc R U .
C46 C 0.5143(5) 0.1086(4) 0.4264(4) 0.0858(16) Uani 1 1 d . . .
H46 H 0.5401 0.1070 0.3872 0.103 Uiso 1 1 calc R U .
C47 C 0.4131(4) 0.1040(3) 0.4124(3) 0.0718(13) Uani 1 1 d . . .
C48 C 0.3752(4) 0.1060(3) 0.4686(3) 0.0672(12) Uani 1 1 d . . .
C49 C 0.2673(4) 0.0965(3) 0.4365(3) 0.0699(12) Uani 1 1 d . . .
C50 C 0.3322(4) 0.0919(3) 0.3412(3) 0.0694(12) Uani 1 1 d . . .
C51 C 0.1464(4) 0.0714(3) 0.3050(3) 0.0705(12) Uani 1 1 d . . .
H51 H 0.1013 0.0768 0.3336 0.085 Uiso 1 1 calc R U .
C52 C 0.0959(5) -0.0182(3) 0.2461(4) 0.0775(14) Uani 1 1 d . . .
H52A H 0.0306 -0.0235 0.2075 0.093 Uiso 1 1 calc R U .
H52B H 0.1416 -0.0254 0.2191 0.093 Uiso 1 1 calc R U .
C53 C 0.0729(5) -0.0892(3) 0.2780(4) 0.0827(15) Uani 1 1 d . . .
H53 H 0.1375 -0.0809 0.3205 0.099 Uiso 1 1 calc R U .
C54 C 0.0393(7) -0.1723(4) 0.2170(5) 0.104(2) Uani 1 1 d . . .
H54A H 0.0908 -0.1705 0.1947 0.156 Uiso 1 1 calc R U .
H54B H -0.0270 -0.1837 0.1769 0.156 Uiso 1 1 calc R U .
H54C H 0.0320 -0.2169 0.2397 0.156 Uiso 1 1 calc R U .
C55 C -0.0111(6) -0.0881(4) 0.3114(5) 0.110(2) Uani 1 1 d . . .
H55A H 0.0123 -0.0336 0.3510 0.165 Uiso 1 1 calc R U .
H55B H -0.0754 -0.0975 0.2702 0.165 Uiso 1 1 calc R U .
H55C H -0.0227 -0.1327 0.3339 0.165 Uiso 1 1 calc R U .
C56 C 0.1569(4) 0.1404(3) 0.2682(3) 0.0627(11) Uani 1 1 d . . .
C57 C 1.0653(6) 0.8880(5) 1.0134(4) 0.107(2) Uani 1 1 d . . .
H57A H 1.1125 0.8756 0.9907 0.161 Uiso 1 1 calc R U .
H57B H 1.0352 0.8414 1.0295 0.161 Uiso 1 1 calc R U .
H57C H 1.1031 0.9397 1.0580 0.161 Uiso 1 1 calc R U .
O23 O 0.6633(6) 0.3057(5) 0.9162(4) 0.0705(18) Uani 0.484(4) 1 d D U P
N5 N 0.7125(8) 0.2052(7) 0.8775(6) 0.087(3) Uani 0.484(4) 1 d D U P
C58 C 0.5377(9) 0.1575(8) 0.8498(7) 0.087(3) Uani 0.484(4) 1 d D U P
H58A H 0.4828 0.1790 0.8360 0.130 Uiso 0.484(4) 1 calc R U P
H58B H 0.5308 0.1301 0.8876 0.130 Uiso 0.484(4) 1 calc R U P
H58C H 0.5324 0.1168 0.8040 0.130 Uiso 0.484(4) 1 calc R U P
C59 C 0.6420(9) 0.2301(8) 0.8840(7) 0.089(3) Uani 0.484(4) 1 d D U P
C60 C 0.8218(8) 0.2769(7) 0.9172(7) 0.073(3) Uani 0.484(4) 1 d D U P
H60A H 0.8563 0.2766 0.8814 0.109 Uiso 0.484(4) 1 calc R U P
H60B H 0.8623 0.2680 0.9626 0.109 Uiso 0.484(4) 1 calc R U P
H60C H 0.8152 0.3311 0.9325 0.109 Uiso 0.484(4) 1 calc R U P
C61 C 0.7053(8) 0.1172(7) 0.8482(6) 0.066(2) Uani 0.484(4) 1 d . U P
H61A H 0.7727 0.1178 0.8501 0.099 Uiso 0.484(4) 1 calc R U P
H61B H 0.6839 0.0861 0.8801 0.099 Uiso 0.484(4) 1 calc R U P
H61C H 0.6547 0.0900 0.7952 0.099 Uiso 0.484(4) 1 calc R U P
O24 O 0.1176(5) 0.0535(4) 0.9456(3) 0.0662(17) Uani 0.516(4) 1 d D U P
N6 N 0.2151(7) 0.1343(5) 0.8981(6) 0.086(2) Uani 0.516(4) 1 d D U P
C62 C 0.1636(7) -0.0168(5) 0.8455(5) 0.064(2) Uani 0.516(4) 1 d . U P
H62A H 0.1228 -0.0657 0.8540 0.095 Uiso 0.516(4) 1 calc R U P
H62B H 0.1319 -0.0209 0.7920 0.095 Uiso 0.516(4) 1 calc R U P
H62C H 0.2337 -0.0152 0.8567 0.095 Uiso 0.516(4) 1 calc R U P
C63 C 0.1675(7) 0.0649(5) 0.8992(5) 0.064(2) Uani 0.516(4) 1 d D U P
C64 C 0.2684(6) 0.1375(7) 0.8435(6) 0.072(2) Uani 0.516(4) 1 d . U P
H64A H 0.2383 0.1620 0.8064 0.108 Uiso 0.516(4) 1 calc DR U P
H64B H 0.2599 0.0805 0.8163 0.108 Uiso 0.516(4) 1 calc R U P
H64C H 0.3418 0.1721 0.8722 0.108 Uiso 0.516(4) 1 calc R U P
C65 C 0.2130(10) 0.2069(7) 0.9489(7) 0.106(5) Uani 0.516(4) 1 d . U P
H65A H 0.2531 0.2580 0.9430 0.158 Uiso 0.516(4) 1 calc R U P
H65B H 0.1416 0.2025 0.9360 0.158 Uiso 0.516(4) 1 calc R U P
H65C H 0.2427 0.2091 1.0020 0.158 Uiso 0.516(4) 1 calc R U P
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'
Cu Cu 0.3290 1.2590 '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
O11 Cu1 O20 174.35(14) . 2_666
O11 Cu1 O1 89.62(13) . .
O20 Cu1 O1 88.72(14) 2_666 .
O11 Cu1 O10 89.90(13) . 2_666
O20 Cu1 O10 90.13(13) 2_666 2_666
O1 Cu1 O10 163.10(14) . 2_666
O11 Cu1 O21 93.47(17) . .
O20 Cu1 O21 92.11(18) 2_666 .
O1 Cu1 O21 98.55(18) . .
O10 Cu1 O21 98.35(18) 2_666 .
O11 Cu1 Cu2 87.49(10) . .
O20 Cu1 Cu2 86.94(11) 2_666 .
O1 Cu1 Cu2 81.77(11) . .
O10 Cu1 Cu2 81.33(10) 2_666 .
O21 Cu1 Cu2 178.99(16) . .
O2 Cu2 O9 173.15(14) . 2_666
O2 Cu2 O12 89.24(14) . .
O9 Cu2 O12 89.99(13) 2_666 .
O2 Cu2 O19 88.47(14) . 2_666
O9 Cu2 O19 90.12(14) 2_666 2_666
O12 Cu2 O19 161.61(14) . 2_666
O2 Cu2 O22 91.8(2) . .
O9 Cu2 O22 95.00(19) 2_666 .
O12 Cu2 O22 98.6(2) . .
O19 Cu2 O22 99.7(2) 2_666 .
O2 Cu2 Cu1 86.54(11) . .
O9 Cu2 Cu1 86.62(10) 2_666 .
O12 Cu2 Cu1 80.84(9) . .
O19 Cu2 Cu1 80.81(11) 2_666 .
O22 Cu2 Cu1 178.31(18) . .
O5 S1 O6 120.3(2) . .
O5 S1 C13 108.8(2) . .
O6 S1 C13 107.3(2) . .
O5 S1 C16 107.7(2) . .
O6 S1 C16 106.5(2) . .
C13 S1 C16 105.1(2) . .
O15 S2 O16 120.7(3) . .
O15 S2 C44 107.1(3) . .
O16 S2 C44 108.4(3) . .
O15 S2 C41 107.7(3) . .
O16 S2 C41 108.1(3) . .
C44 S2 C41 103.7(3) . .
C1 O1 Cu1 122.9(3) . .
C1 O2 Cu2 120.7(3) . .
C28 O9 Cu2 120.4(3) . 2_666
C28 O10 Cu1 123.6(3) . 2_666
C29 O11 Cu1 120.0(3) . .
C29 O12 Cu2 124.8(2) . .
C56 O19 Cu2 123.6(3) . 2_666
C56 O20 Cu1 120.0(3) . 2_666
C57 O21 Cu1 124.2(4) . .
C57 O21 H21 111(7) . .
Cu1 O21 H21 116(6) . .
Cu2 O22 H22A 123.9 . .
Cu2 O22 H22B 123.0 . .
H22A O22 H22B 98.5 . .
C8 N1 C7 112.4(4) . .
C8 N1 C2 124.2(4) . .
C7 N1 C2 123.3(4) . .
C22 N2 C21 111.3(4) . .
C22 N2 C23 123.1(3) . .
C21 N2 C23 124.7(4) . .
C35 N3 C36 113.2(3) . .
C35 N3 C30 122.2(3) . .
C36 N3 C30 124.1(3) . .
C49 N4 C50 112.3(5) . .
C49 N4 C51 124.4(4) . .
C50 N4 C51 123.2(5) . .
O2 C1 O1 127.5(4) . .
O2 C1 C2 115.4(4) . .
O1 C1 C2 117.1(4) . .
N1 C2 C3 111.6(4) . .
N1 C2 C1 107.9(3) . .
C3 C2 C1 112.8(5) . .
N1 C2 H2 108.1 . .
C3 C2 H2 108.2 . .
C1 C2 H2 108.2 . .
C4 C3 C2 115.4(5) . .
C4 C3 H3A 108.4 . .
C2 C3 H3A 108.4 . .
C4 C3 H3B 108.4 . .
C2 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
C3 C4 C5 110.9(6) . .
C3 C4 C6 110.6(6) . .
C5 C4 C6 111.3(6) . .
C3 C4 H4 108.0 . .
C5 C4 H4 108.0 . .
C6 C4 H4 108.0 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 N1 125.4(4) . .
O3 C7 C10 128.6(4) . .
N1 C7 C10 106.0(4) . .
O4 C8 N1 125.3(5) . .
O4 C8 C9 129.5(5) . .
N1 C8 C9 105.1(4) . .
C10 C9 C14 122.4(4) . .
C10 C9 C8 108.4(4) . .
C14 C9 C8 129.2(4) . .
C9 C10 C11 122.4(4) . .
C9 C10 C7 108.1(4) . .
C11 C10 C7 129.5(5) . .
C10 C11 C12 115.9(4) . .
C10 C11 H11 122.0 . .
C12 C11 H11 122.0 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 123.2(4) . .
C12 C13 S1 118.4(3) . .
C14 C13 S1 118.3(4) . .
C9 C14 C13 115.6(4) . .
C9 C14 H14 122.2 . .
C13 C14 H14 122.2 . .
C16 C15 C20 116.3(4) . .
C16 C15 H15 121.9 . .
C20 C15 H15 121.9 . .
C15 C16 C17 123.1(4) . .
C15 C16 S1 118.8(3) . .
C17 C16 S1 118.1(4) . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 116.3(4) . .
C19 C18 H18 121.8 . .
C17 C18 H18 121.8 . .
C18 C19 C20 123.6(4) . .
C18 C19 C22 129.9(4) . .
C20 C19 C22 106.5(4) . .
C15 C20 C19 120.3(4) . .
C15 C20 C21 130.1(4) . .
C19 C20 C21 109.6(4) . .
O8 C21 N2 124.2(4) . .
O8 C21 C20 129.9(4) . .
N2 C21 C20 105.9(4) . .
O7 C22 N2 125.9(4) . .
O7 C22 C19 127.5(4) . .
N2 C22 C19 106.6(3) . .
N2 C23 C24 111.0(4) . .
N2 C23 C28 107.3(4) . .
C24 C23 C28 114.7(4) . .
N2 C23 H23 107.8 . .
C24 C23 H23 107.8 . .
C28 C23 H23 107.8 . .
C23 C24 C25 113.2(4) . .
C23 C24 H24A 108.9 . .
C25 C24 H24A 108.9 . .
C23 C24 H24B 108.9 . .
C25 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C26 C25 C27 114.2(6) . .
C26 C25 C24 109.5(6) . .
C27 C25 C24 113.2(5) . .
C26 C25 H25 106.5 . .
C27 C25 H25 106.5 . .
C24 C25 H25 106.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O10 C28 O9 127.3(4) . .
O10 C28 C23 117.9(4) . .
O9 C28 C23 114.8(4) . .
O11 C29 O12 126.4(4) . .
O11 C29 C30 117.3(4) . .
O12 C29 C30 116.3(3) . .
N3 C30 C31 111.2(3) . .
N3 C30 C29 109.1(3) . .
C31 C30 C29 113.4(4) . .
N3 C30 H30 107.6 . .
C31 C30 H30 107.6 . .
C29 C30 H30 107.6 . .
C32 C31 C30 114.5(4) . .
C32 C31 H31A 108.6 . .
C30 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
C30 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C33 C32 C31 111.4(5) . .
C33 C32 C34 109.2(5) . .
C31 C32 C34 110.4(5) . .
C33 C32 H32 108.6 . .
C31 C32 H32 108.6 . .
C34 C32 H32 108.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O13 C35 N3 126.3(4) . .
O13 C35 C38 128.7(4) . .
N3 C35 C38 105.1(4) . .
O14 C36 N3 125.6(4) . .
O14 C36 C37 129.1(4) . .
N3 C36 C37 105.3(4) . .
C42 C37 C38 121.7(4) . .
C42 C37 C36 130.3(4) . .
C38 C37 C36 108.0(4) . .
C39 C38 C37 121.5(4) . .
C39 C38 C35 130.3(4) . .
C37 C38 C35 108.1(4) . .
C38 C39 C40 118.0(5) . .
C38 C39 H39 121.0 . .
C40 C39 H39 121.0 . .
C39 C40 C41 120.1(4) . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 122.7(4) . .
C42 C41 S2 119.2(4) . .
C40 C41 S2 118.0(4) . .
C37 C42 C41 115.8(5) . .
C37 C42 H42 122.1 . .
C41 C42 H42 122.1 . .
C44 C43 C48 116.6(5) . .
C44 C43 H43 121.7 . .
C48 C43 H43 121.7 . .
C43 C44 C45 121.9(6) . .
C43 C44 S2 119.1(5) . .
C45 C44 S2 119.1(5) . .
C46 C45 C44 120.8(6) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C47 117.8(6) . .
C45 C46 H46 121.1 . .
C47 C46 H46 121.1 . .
C48 C47 C46 121.4(6) . .
C48 C47 C50 109.3(5) . .
C46 C47 C50 129.2(5) . .
C47 C48 C43 121.5(5) . .
C47 C48 C49 109.1(5) . .
C43 C48 C49 129.3(5) . .
O17 C49 N4 124.6(5) . .
O17 C49 C48 130.5(6) . .
N4 C49 C48 104.8(4) . .
O18 C50 N4 126.1(6) . .
O18 C50 C47 129.5(5) . .
N4 C50 C47 104.4(4) . .
N4 C51 C56 109.5(4) . .
N4 C51 C52 111.4(4) . .
C56 C51 C52 113.4(5) . .
N4 C51 H51 107.4 . .
C56 C51 H51 107.4 . .
C52 C51 H51 107.4 . .
C53 C52 C51 116.0(5) . .
C53 C52 H52A 108.3 . .
C51 C52 H52A 108.3 . .
C53 C52 H52B 108.3 . .
C51 C52 H52B 108.3 . .
H52A C52 H52B 107.4 . .
C54 C53 C52 110.4(5) . .
C54 C53 C55 110.7(6) . .
C52 C53 C55 110.5(5) . .
C54 C53 H53 108.4 . .
C52 C53 H53 108.4 . .
C55 C53 H53 108.4 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O20 C56 O19 127.9(4) . .
O20 C56 C51 116.1(4) . .
O19 C56 C51 116.0(5) . .
O21 C57 H57A 109.5 . .
O21 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O21 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 N5 C61 128.3(11) . .
C59 N5 C60 113.0(10) . .
C61 N5 C60 118.0(9) . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O23 C59 N5 119.9(11) . .
O23 C59 C58 128.4(11) . .
N5 C59 C58 111.7(11) . .
N5 C60 H60A 109.5 . .
N5 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N5 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N5 C61 H61A 109.5 . .
N5 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N5 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 N6 C65 116.8(11) . .
C63 N6 C64 118.2(8) . .
C65 N6 C64 124.9(11) . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N6 C63 O24 124.1(8) . .
N6 C63 C62 120.5(8) . .
O24 C63 C62 115.4(8) . .
N6 C64 H64A 109.5 . .
N6 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N6 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N6 C65 H65A 109.5 . .
N6 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N6 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.931(3) .
Cu1 O20 1.932(3) 2_666
Cu1 O1 1.980(3) .
Cu1 O10 1.986(3) 2_666
Cu1 O21 2.114(4) .
Cu1 Cu2 2.6468(13) .
Cu2 O2 1.920(3) .
Cu2 O9 1.929(3) 2_666
Cu2 O12 1.988(3) .
Cu2 O19 1.994(3) 2_666
Cu2 O22 2.126(5) .
S1 O5 1.436(4) .
S1 O6 1.437(4) .
S1 C13 1.766(5) .
S1 C16 1.776(5) .
S2 O15 1.429(5) .
S2 O16 1.435(5) .
S2 C44 1.742(7) .
S2 C41 1.770(5) .
O1 C1 1.259(6) .
O2 C1 1.254(6) .
O3 C7 1.197(6) .
O4 C8 1.199(6) .
O7 C22 1.205(5) .
O8 C21 1.216(5) .
O9 C28 1.253(6) .
O9 Cu2 1.929(3) 2_666
O10 C28 1.248(5) .
O10 Cu1 1.986(3) 2_666
O11 C29 1.259(5) .
O12 C29 1.265(5) .
O13 C35 1.189(5) .
O14 C36 1.198(6) .
O17 C49 1.209(6) .
O18 C50 1.190(6) .
O19 C56 1.258(6) .
O19 Cu2 1.994(3) 2_666
O20 C56 1.226(6) .
O20 Cu1 1.932(3) 2_666
O21 C57 1.364(9) .
O21 H21 0.86(2) .
O22 H22A 0.8649 .
O22 H22B 0.8645 .
N1 C8 1.391(7) .
N1 C7 1.391(6) .
N1 C2 1.475(6) .
N2 C22 1.392(6) .
N2 C21 1.402(5) .
N2 C23 1.456(6) .
N3 C35 1.384(5) .
N3 C36 1.390(6) .
N3 C30 1.465(5) .
N4 C49 1.384(7) .
N4 C50 1.418(7) .
N4 C51 1.431(7) .
C1 C2 1.532(6) .
C2 C3 1.530(8) .
C2 H2 1.0000 .
C3 C4 1.482(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.521(10) .
C4 C6 1.528(10) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C10 1.492(6) .
C8 C9 1.508(6) .
C9 C10 1.373(7) .
C9 C14 1.378(7) .
C10 C11 1.398(6) .
C11 C12 1.402(7) .
C11 H11 0.9500 .
C12 C13 1.387(7) .
C12 H12 0.9500 .
C13 C14 1.392(6) .
C14 H14 0.9500 .
C15 C16 1.373(7) .
C15 C20 1.389(6) .
C15 H15 0.9500 .
C16 C17 1.392(6) .
C17 C18 1.394(7) .
C17 H17 0.9500 .
C18 C19 1.356(7) .
C18 H18 0.9500 .
C19 C20 1.395(6) .
C19 C22 1.489(6) .
C20 C21 1.458(7) .
C23 C24 1.521(7) .
C23 C28 1.531(6) .
C23 H23 1.0000 .
C24 C25 1.531(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.495(9) .
C25 C27 1.516(8) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C29 C30 1.527(6) .
C30 C31 1.521(7) .
C30 H30 1.0000 .
C31 C32 1.518(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.517(9) .
C32 C34 1.523(9) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C38 1.498(6) .
C36 C37 1.492(6) .
C37 C42 1.386(6) .
C37 C38 1.388(7) .
C38 C39 1.371(6) .
C39 C40 1.381(7) .
C39 H39 0.9500 .
C40 C41 1.390(8) .
C40 H40 0.9500 .
C41 C42 1.388(7) .
C42 H42 0.9500 .
C43 C44 1.386(8) .
C43 C48 1.390(8) .
C43 H43 0.9500 .
C44 C45 1.408(9) .
C45 C46 1.350(10) .
C45 H45 0.9500 .
C46 C47 1.408(8) .
C46 H46 0.9500 .
C47 C48 1.369(7) .
C47 C50 1.453(8) .
C48 C49 1.465(8) .
C51 C56 1.541(6) .
C51 C52 1.541(7) .
C51 H51 1.0000 .
C52 C53 1.519(7) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.504(9) .
C53 C55 1.566(10) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
O23 C59 1.243(12) .
N5 C59 1.269(13) .
N5 C61 1.493(14) .
N5 C60 1.561(13) .
C58 C59 1.525(14) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
O24 C63 1.339(10) .
N6 C63 1.235(11) .
N6 C65 1.450(12) .
N6 C64 1.502(14) .
C62 C63 1.558(11) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
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
Cu2 O2 C1 O1 0.7(7) .
Cu2 O2 C1 C2 179.1(3) .
Cu1 O1 C1 O2 -7.8(7) .
Cu1 O1 C1 C2 173.8(3) .
C8 N1 C2 C3 107.6(6) .
C7 N1 C2 C3 -77.2(6) .
C8 N1 C2 C1 -127.9(5) .
C7 N1 C2 C1 47.2(6) .
O2 C1 C2 N1 45.2(6) .
O1 C1 C2 N1 -136.2(5) .
O2 C1 C2 C3 168.8(4) .
O1 C1 C2 C3 -12.6(6) .
N1 C2 C3 C4 -61.5(7) .
C1 C2 C3 C4 176.8(5) .
C2 C3 C4 C5 170.2(5) .
C2 C3 C4 C6 -65.8(7) .
C8 N1 C7 O3 -179.3(5) .
C2 N1 C7 O3 5.0(7) .
C8 N1 C7 C10 -0.3(5) .
C2 N1 C7 C10 -176.0(4) .
C7 N1 C8 O4 -179.7(5) .
C2 N1 C8 O4 -4.0(8) .
C7 N1 C8 C9 1.7(5) .
C2 N1 C8 C9 177.3(4) .
O4 C8 C9 C10 178.9(5) .
N1 C8 C9 C10 -2.5(5) .
O4 C8 C9 C14 -2.9(9) .
N1 C8 C9 C14 175.6(5) .
C14 C9 C10 C11 2.4(7) .
C8 C9 C10 C11 -179.3(4) .
C14 C9 C10 C7 -175.9(4) .
C8 C9 C10 C7 2.4(5) .
O3 C7 C10 C9 177.5(5) .
N1 C7 C10 C9 -1.4(5) .
O3 C7 C10 C11 -0.6(8) .
N1 C7 C10 C11 -179.5(5) .
C9 C10 C11 C12 -1.6(7) .
C7 C10 C11 C12 176.3(4) .
C10 C11 C12 C13 -0.1(6) .
C11 C12 C13 C14 1.1(7) .
C11 C12 C13 S1 -175.7(3) .
O5 S1 C13 C12 11.3(4) .
O6 S1 C13 C12 143.0(4) .
C16 S1 C13 C12 -103.9(4) .
O5 S1 C13 C14 -165.7(4) .
O6 S1 C13 C14 -33.9(4) .
C16 S1 C13 C14 79.2(4) .
C10 C9 C14 C13 -1.3(7) .
C8 C9 C14 C13 -179.2(4) .
C12 C13 C14 C9 -0.4(7) .
S1 C13 C14 C9 176.4(3) .
C20 C15 C16 C17 0.6(7) .
C20 C15 C16 S1 -179.5(3) .
O5 S1 C16 C15 155.0(4) .
O6 S1 C16 C15 24.7(4) .
C13 S1 C16 C15 -89.0(4) .
O5 S1 C16 C17 -25.0(4) .
O6 S1 C16 C17 -155.4(4) .
C13 S1 C16 C17 90.9(4) .
C15 C16 C17 C18 -1.8(7) .
S1 C16 C17 C18 178.3(4) .
C16 C17 C18 C19 1.3(7) .
C17 C18 C19 C20 0.4(7) .
C17 C18 C19 C22 179.0(5) .
C16 C15 C20 C19 1.1(6) .
C16 C15 C20 C21 -177.0(4) .
C18 C19 C20 C15 -1.7(7) .
C22 C19 C20 C15 179.5(4) .
C18 C19 C20 C21 176.8(4) .
C22 C19 C20 C21 -2.0(5) .
C22 N2 C21 O8 179.8(4) .
C23 N2 C21 O8 10.0(7) .
C22 N2 C21 C20 1.9(5) .
C23 N2 C21 C20 -168.0(4) .
C15 C20 C21 O8 0.7(8) .
C19 C20 C21 O8 -177.6(5) .
C15 C20 C21 N2 178.5(4) .
C19 C20 C21 N2 0.2(5) .
C21 N2 C22 O7 177.6(4) .
C23 N2 C22 O7 -12.4(7) .
C21 N2 C22 C19 -3.1(5) .
C23 N2 C22 C19 167.0(4) .
C18 C19 C22 O7 3.7(8) .
C20 C19 C22 O7 -177.6(5) .
C18 C19 C22 N2 -175.6(5) .
C20 C19 C22 N2 3.1(5) .
C22 N2 C23 C24 83.6(5) .
C21 N2 C23 C24 -107.7(5) .
C22 N2 C23 C28 -42.5(5) .
C21 N2 C23 C28 126.2(4) .
N2 C23 C24 C25 168.2(4) .
C28 C23 C24 C25 -69.9(5) .
C23 C24 C25 C26 159.4(5) .
C23 C24 C25 C27 -71.9(6) .
Cu1 O10 C28 O9 8.8(6) 2_666
Cu1 O10 C28 C23 -172.0(3) 2_666
Cu2 O9 C28 O10 -1.4(6) 2_666
Cu2 O9 C28 C23 179.3(3) 2_666
N2 C23 C28 O10 132.1(4) .
C24 C23 C28 O10 8.2(6) .
N2 C23 C28 O9 -48.6(5) .
C24 C23 C28 O9 -172.5(4) .
Cu1 O11 C29 O12 -3.2(6) .
Cu1 O11 C29 C30 179.8(3) .
Cu2 O12 C29 O11 -3.6(6) .
Cu2 O12 C29 C30 173.4(3) .
C35 N3 C30 C31 -72.0(5) .
C36 N3 C30 C31 116.7(5) .
C35 N3 C30 C29 53.9(5) .
C36 N3 C30 C29 -117.5(5) .
O11 C29 C30 N3 -149.4(4) .
O12 C29 C30 N3 33.3(5) .
O11 C29 C30 C31 -24.9(5) .
O12 C29 C30 C31 157.8(4) .
N3 C30 C31 C32 -60.3(5) .
C29 C30 C31 C32 176.3(4) .
C30 C31 C32 C33 -68.9(6) .
C30 C31 C32 C34 169.7(5) .
C36 N3 C35 O13 173.5(5) .
C30 N3 C35 O13 1.2(7) .
C36 N3 C35 C38 -6.2(5) .
C30 N3 C35 C38 -178.5(4) .
C35 N3 C36 O14 -171.4(5) .
C30 N3 C36 O14 0.7(8) .
C35 N3 C36 C37 5.9(5) .
C30 N3 C36 C37 178.0(4) .
O14 C36 C37 C42 -6.0(10) .
N3 C36 C37 C42 176.8(5) .
O14 C36 C37 C38 174.2(6) .
N3 C36 C37 C38 -3.0(5) .
C42 C37 C38 C39 0.1(8) .
C36 C37 C38 C39 180.0(5) .
C42 C37 C38 C35 179.6(5) .
C36 C37 C38 C35 -0.6(6) .
O13 C35 C38 C39 3.6(9) .
N3 C35 C38 C39 -176.6(5) .
O13 C35 C38 C37 -175.7(5) .
N3 C35 C38 C37 4.0(5) .
C37 C38 C39 C40 -1.6(9) .
C35 C38 C39 C40 179.1(5) .
C38 C39 C40 C41 0.6(9) .
C39 C40 C41 C42 2.0(10) .
C39 C40 C41 S2 -179.0(5) .
O15 S2 C41 C42 -27.4(6) .
O16 S2 C41 C42 -159.3(5) .
C44 S2 C41 C42 85.8(6) .
O15 S2 C41 C40 153.5(5) .
O16 S2 C41 C40 21.6(6) .
C44 S2 C41 C40 -93.2(5) .
C38 C37 C42 C41 2.3(8) .
C36 C37 C42 C41 -177.5(5) .
C40 C41 C42 C37 -3.4(9) .
S2 C41 C42 C37 177.6(4) .
C48 C43 C44 C45 1.1(7) .
C48 C43 C44 S2 -177.4(3) .
O15 S2 C44 C43 19.8(5) .
O16 S2 C44 C43 151.5(4) .
C41 S2 C44 C43 -93.8(4) .
O15 S2 C44 C45 -158.7(4) .
O16 S2 C44 C45 -27.1(5) .
C41 S2 C44 C45 87.6(5) .
C43 C44 C45 C46 -1.2(9) .
S2 C44 C45 C46 177.4(5) .
C44 C45 C46 C47 0.6(9) .
C45 C46 C47 C48 -0.2(8) .
C45 C46 C47 C50 -176.3(5) .
C46 C47 C48 C43 0.3(7) .
C50 C47 C48 C43 177.0(4) .
C46 C47 C48 C49 -177.6(5) .
C50 C47 C48 C49 -0.8(5) .
C44 C43 C48 C47 -0.7(7) .
C44 C43 C48 C49 176.7(4) .
C50 N4 C49 O17 176.7(4) .
C51 N4 C49 O17 -2.0(7) .
C50 N4 C49 C48 -3.1(5) .
C51 N4 C49 C48 178.1(4) .
C47 C48 C49 O17 -177.4(5) .
C43 C48 C49 O17 4.9(8) .
C47 C48 C49 N4 2.4(5) .
C43 C48 C49 N4 -175.2(4) .
C49 N4 C50 O18 -177.4(5) .
C51 N4 C50 O18 1.3(7) .
C49 N4 C50 C47 2.6(5) .
C51 N4 C50 C47 -178.6(4) .
C48 C47 C50 O18 179.0(5) .
C46 C47 C50 O18 -4.5(9) .
C48 C47 C50 N4 -1.0(5) .
C46 C47 C50 N4 175.4(5) .
C49 N4 C51 C56 122.0(5) .
C50 N4 C51 C56 -56.6(6) .
C49 N4 C51 C52 -111.7(5) .
C50 N4 C51 C52 69.7(6) .
N4 C51 C52 C53 62.2(6) .
C56 C51 C52 C53 -173.7(5) .
C51 C52 C53 C54 -171.3(6) .
C51 C52 C53 C55 65.9(7) .
Cu1 O20 C56 O19 8.2(6) 2_666
Cu1 O20 C56 C51 -173.1(3) 2_666
Cu2 O19 C56 O20 -1.0(7) 2_666
Cu2 O19 C56 C51 -179.7(3) 2_666
N4 C51 C56 O20 144.9(4) .
C52 C51 C56 O20 19.8(6) .
N4 C51 C56 O19 -36.2(6) .
C52 C51 C56 O19 -161.3(4) .
C61 N5 C59 O23 173.3(10) .
C60 N5 C59 O23 3.3(16) .
C61 N5 C59 C58 -5.7(17) .
C60 N5 C59 C58 -175.8(9) .
C65 N6 C63 O24 -2.0(15) .
C64 N6 C63 O24 179.3(8) .
C65 N6 C63 C62 178.8(9) .
C64 N6 C63 C62 0.2(14) .
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 -0.019 -0.014 0.496 1180 280 ' '
