#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200300.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_7200300
loop_
_publ_author_name
'Bi, Y. F.'
'Liao, W. P.'
'Wang, X. F.'
'Li, Y. L.'
'Su, Z. M.'
'Liu, Y. B.'
'Zhang, H. J.'
'Li, D. Q.'
_publ_section_title
;
 Five supramolecular compounds of water-soluble
 sulfonylcalix[4]arenetetrasulfonate showing two calixarene
 conformations
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              597
_journal_paper_doi               10.1039/b812582a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'Cu4 [C10H8N2]6 [C24H12S8O16] 8.62H2O'
_chemical_formula_sum            'C84 H73.24 Cu4 N12 O32.62 S8'
_chemical_formula_weight         2283.35
_chemical_name_common            'Cu4 (C10H8N2)6 (C24H12S8O16) 8.62H2O'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.566(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5614(11)
_cell_length_b                   27.357(2)
_cell_length_c                   17.1673(11)
_cell_measurement_reflns_used    5441
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.21
_cell_volume                     4547.8(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+1.2544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6282
_reflns_number_total             7995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812582a.txt
_cod_data_source_block           compound_4
_cod_original_cell_volume        4547.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7200300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63299(4) -0.069523(13) 0.98266(3) 0.01823(12) Uani 1 1 d . . .
S1 S 0.86869(9) 0.18279(3) 1.17165(7) 0.0253(2) Uani 1 1 d . . .
S2 S 0.37877(10) 0.14680(3) 0.63931(7) 0.0280(2) Uani 1 1 d . . .
S3 S 0.74084(8) 0.02368(3) 0.94097(6) 0.01810(19) Uani 1 1 d . . .
S4 S 0.82337(9) 0.00842(3) 1.29702(6) 0.0211(2) Uani 1 1 d . . .
O1 O 0.7220(2) -0.02699(7) 1.09796(16) 0.0188(5) Uani 1 1 d . . .
O2 O 0.4808(2) -0.02696(8) 0.88352(17) 0.0200(5) Uani 1 1 d . . .
O3 O 1.0175(3) 0.18396(9) 1.2496(3) 0.0611(10) Uani 1 1 d . . .
O4 O 0.8000(3) 0.20302(9) 1.2071(2) 0.0400(7) Uani 1 1 d . . .
O5 O 0.8240(3) 0.20393(9) 1.0783(2) 0.0447(8) Uani 1 1 d . . .
O6 O 0.4921(3) 0.18020(9) 0.7084(2) 0.0523(9) Uani 1 1 d . . .
O7 O 0.2449(3) 0.16614(10) 0.5960(2) 0.0481(8) Uani 1 1 d . . .
O8 O 0.3875(3) 0.12838(9) 0.56432(19) 0.0345(6) Uani 1 1 d . . .
O9 O 0.7597(2) -0.02894(8) 0.95049(17) 0.0217(5) Uani 1 1 d . . .
O10 O 0.8242(2) 0.05091(8) 0.92575(18) 0.0252(6) Uani 1 1 d . . .
O11 O 0.8429(3) 0.04288(9) 1.36842(18) 0.0335(6) Uani 1 1 d . . .
O12 O 0.9333(2) -0.02575(9) 1.33264(19) 0.0299(6) Uani 1 1 d . . .
N1 N 0.5499(3) -0.12392(10) 0.8827(2) 0.0242(7) Uani 1 1 d . . .
N2 N 0.7423(3) -0.12489(10) 1.0776(2) 0.0237(7) Uani 1 1 d . . .
C1 C 0.7583(3) 0.01853(11) 1.1111(2) 0.0168(7) Uani 1 1 d . . .
C2 C 0.7965(3) 0.04287(11) 1.1986(2) 0.0178(7) Uani 1 1 d . . .
C3 C 0.8258(3) 0.09198(12) 1.2159(3) 0.0198(7) Uani 1 1 d . . .
H3 H 0.8468 0.1069 1.2742 0.024 Uiso 1 1 calc R . .
C4 C 0.8245(3) 0.11985(11) 1.1468(3) 0.0213(8) Uani 1 1 d . . .
C5 C 0.7989(3) 0.09754(11) 1.0653(3) 0.0195(7) Uani 1 1 d . . .
H5 H 0.8014 0.1162 1.0198 0.023 Uiso 1 1 calc R . .
C6 C 0.7689(3) 0.04743(12) 1.0476(2) 0.0174(7) Uani 1 1 d . . .
C7 C 0.4614(3) 0.00985(11) 0.8290(2) 0.0164(7) Uani 1 1 d . . .
C8 C 0.5670(3) 0.03790(11) 0.8424(2) 0.0172(7) Uani 1 1 d . . .
C9 C 0.5405(3) 0.07983(11) 0.7868(2) 0.0189(7) Uani 1 1 d . . .
H9 H 0.6151 0.0978 0.7998 0.023 Uiso 1 1 calc R . .
C10 C 0.4068(4) 0.09547(11) 0.7130(3) 0.0196(7) Uani 1 1 d . . .
C11 C 0.2983(4) 0.06837(12) 0.6934(3) 0.0204(7) Uani 1 1 d . . .
H10 H 0.2057 0.0786 0.6418 0.024 Uiso 1 1 calc R . .
C12 C 0.3247(3) 0.02685(11) 0.7485(2) 0.0172(7) Uani 1 1 d . . .
C13 C 0.4447(4) -0.12009(14) 0.7837(3) 0.0316(9) Uani 1 1 d . . .
H13 H 0.4085 -0.0886 0.7558 0.038 Uiso 1 1 calc R . .
C14 C 0.3867(4) -0.16009(14) 0.7205(3) 0.0361(10) Uani 1 1 d . . .
H14 H 0.3113 -0.1563 0.6504 0.043 Uiso 1 1 calc R . .
C15 C 0.4403(4) -0.20539(14) 0.7611(3) 0.0390(11) Uani 1 1 d . . .
H15 H 0.4016 -0.2336 0.7192 0.047 Uiso 1 1 calc R . .
C16 C 0.5506(4) -0.21014(14) 0.8630(3) 0.0364(10) Uani 1 1 d . . .
H16 H 0.5898 -0.2413 0.8915 0.044 Uiso 1 1 calc R . .
C17 C 0.6029(4) -0.16843(12) 0.9227(3) 0.0261(8) Uani 1 1 d . . .
C18 C 0.7159(4) -0.16883(12) 1.0321(3) 0.0276(9) Uani 1 1 d . . .
C19 C 0.7917(4) -0.21003(13) 1.0889(3) 0.0400(10) Uani 1 1 d . . .
H19 H 0.7741 -0.2407 1.0567 0.048 Uiso 1 1 calc R . .
C20 C 0.8918(5) -0.20579(15) 1.1914(4) 0.0520(13) Uani 1 1 d . . .
H20 H 0.9437 -0.2337 1.2308 0.062 Uiso 1 1 calc R . .
C21 C 0.9172(4) -0.16136(14) 1.2373(3) 0.0446(11) Uani 1 1 d . . .
H21 H 0.9867 -0.1580 1.3084 0.053 Uiso 1 1 calc R . .
C22 C 0.8394(4) -0.12161(14) 1.1779(3) 0.0342(9) Uani 1 1 d . . .
H22 H 0.8556 -0.0909 1.2094 0.041 Uiso 1 1 calc R . .
Cu2 Cu 0.67709(4) -0.105270(15) 0.67220(3) 0.02453(13) Uani 1 1 d . . .
O13 O 0.8053(2) -0.11269(8) 0.63479(19) 0.0290(6) Uani 1 1 d . . .
H13A H 0.8615 -0.1338 0.6664 0.044 Uiso 1 1 d R . .
H13B H 0.7526 -0.1187 0.5695 0.044 Uiso 1 1 d R . .
N3 N 0.7375(3) -0.03611(10) 0.7035(2) 0.0231(7) Uani 1 1 d . . .
N4 N 0.4884(3) -0.07231(10) 0.5919(2) 0.0218(6) Uani 1 1 d . . .
N5 N 0.7944(3) -0.13542(10) 0.8158(2) 0.0222(6) Uani 1 1 d . . .
N6 N 0.6142(3) -0.17450(10) 0.6351(2) 0.0245(7) Uani 1 1 d . . .
C23 C 0.8685(4) -0.02113(13) 0.7583(3) 0.0282(9) Uani 1 1 d . . .
H23 H 0.9395 -0.0451 0.7883 0.034 Uiso 1 1 calc R . .
C24 C 0.9050(4) 0.02749(13) 0.7728(3) 0.0283(8) Uani 1 1 d . . .
H24 H 0.9992 0.0370 0.8138 0.034 Uiso 1 1 calc R . .
C25 C 0.8005(4) 0.06228(13) 0.7261(3) 0.0257(8) Uani 1 1 d . . .
H25 H 0.8224 0.0961 0.7343 0.031 Uiso 1 1 calc R . .
C26 C 0.6653(4) 0.04730(12) 0.6680(3) 0.0226(8) Uani 1 1 d . . .
H26 H 0.5927 0.0707 0.6350 0.027 Uiso 1 1 calc R . .
C27 C 0.6359(3) -0.00235(12) 0.6579(3) 0.0215(8) Uani 1 1 d . . .
C28 C 0.4956(3) -0.02289(12) 0.5985(3) 0.0208(7) Uani 1 1 d . . .
C29 C 0.3788(4) 0.00564(14) 0.5533(3) 0.0268(8) Uani 1 1 d . . .
H29 H 0.3859 0.0403 0.5574 0.032 Uiso 1 1 calc R . .
C30 C 0.2517(4) -0.01677(14) 0.5020(3) 0.0303(9) Uani 1 1 d . . .
H30 H 0.1705 0.0022 0.4712 0.036 Uiso 1 1 calc R . .
C31 C 0.2443(4) -0.06687(14) 0.4962(3) 0.0311(9) Uani 1 1 d . . .
H31 H 0.1579 -0.0830 0.4616 0.037 Uiso 1 1 calc R . .
C32 C 0.3637(4) -0.09354(13) 0.5413(3) 0.0274(8) Uani 1 1 d . . .
H32 H 0.3578 -0.1282 0.5363 0.033 Uiso 1 1 calc R . .
C33 C 0.8867(4) -0.11377(13) 0.9058(3) 0.0264(8) Uani 1 1 d . . .
H33 H 0.8954 -0.0792 0.9077 0.032 Uiso 1 1 calc R . .
C34 C 0.9694(4) -0.13909(14) 0.9955(3) 0.0317(9) Uani 1 1 d . . .
H34 H 1.0329 -0.1223 1.0578 0.038 Uiso 1 1 calc R . .
C35 C 0.9581(4) -0.18945(15) 0.9930(3) 0.0366(10) Uani 1 1 d . . .
H35 H 1.0159 -0.2081 1.0534 0.044 Uiso 1 1 calc R . .
C36 C 0.8613(4) -0.21206(14) 0.9013(3) 0.0322(9) Uani 1 1 d . . .
H36 H 0.8503 -0.2465 0.8983 0.039 Uiso 1 1 calc R . .
C37 C 0.7808(4) -0.18486(12) 0.8144(3) 0.0238(8) Uani 1 1 d . . .
C38 C 0.6742(4) -0.20542(12) 0.7135(3) 0.0256(8) Uani 1 1 d . . .
C39 C 0.6318(4) -0.25433(13) 0.6973(3) 0.0346(9) Uani 1 1 d . . .
H39 H 0.6736 -0.2761 0.7529 0.042 Uiso 1 1 calc R . .
C40 C 0.5297(4) -0.27064(14) 0.6007(3) 0.0387(10) Uani 1 1 d . . .
H40 H 0.4986 -0.3035 0.5890 0.046 Uiso 1 1 calc R . .
C41 C 0.4724(4) -0.23873(14) 0.5205(3) 0.0362(10) Uani 1 1 d . . .
H41 H 0.4029 -0.2494 0.4530 0.043 Uiso 1 1 calc R . .
C42 C 0.5183(4) -0.19126(14) 0.5407(3) 0.0304(9) Uani 1 1 d . . .
H42 H 0.4807 -0.1694 0.4857 0.037 Uiso 1 1 calc R . .
O1W O 0.2400(4) -0.18787(11) 0.2669(3) 0.0708(10) Uani 1 1 d . . .
H1A H 0.2146 -0.2126 0.2659 0.106 Uiso 1 1 d R . .
H1B H 0.3056 -0.1879 0.2781 0.106 Uiso 1 1 d R . .
O2W O 0.1657(3) -0.19673(10) 0.4799(2) 0.0469(8) Uani 1 1 d . . .
H2A H 0.1219 -0.2004 0.4973 0.070 Uiso 1 1 d R . .
H2B H 0.1703 -0.2227 0.4648 0.070 Uiso 1 1 d R . .
O3W O 0.0366(3) -0.30710(12) 0.0694(2) 0.0594(9) Uani 1 1 d . . .
H3A H -0.0373 -0.3212 0.0352 0.089 Uiso 1 1 d R . .
H3B H 0.0580 -0.3065 0.1225 0.089 Uiso 1 1 d R . .
O4W O -0.7214(11) -0.1833(4) 0.1301(8) 0.061(3) Uani 0.31 1 d 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 0.3201 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
_geom_angle_publ_flag
O1 Cu1 O2 98.16(9) . . ?
O1 Cu1 N1 168.60(10) . . ?
O2 Cu1 N1 90.56(11) . . ?
O1 Cu1 N2 88.40(11) . . ?
O2 Cu1 N2 162.33(10) . . ?
N1 Cu1 N2 81.19(12) . . ?
O1 Cu1 O9 85.22(9) . . ?
O2 Cu1 O9 86.86(8) . . ?
N1 Cu1 O9 102.68(10) . . ?
N2 Cu1 O9 110.13(10) . . ?
O5 S1 O4 113.62(17) . . ?
O5 S1 O3 112.2(2) . . ?
O4 S1 O3 111.6(2) . . ?
O5 S1 C4 106.35(16) . . ?
O4 S1 C4 107.05(15) . . ?
O3 S1 C4 105.38(16) . . ?
O7 S2 O8 113.16(17) . . ?
O7 S2 O6 113.90(19) . . ?
O8 S2 O6 110.70(18) . . ?
O7 S2 C10 107.27(16) . . ?
O8 S2 C10 105.43(15) . . ?
O6 S2 C10 105.66(16) . . ?
O10 S3 O9 116.65(13) . . ?
O10 S3 C8 108.24(15) . . ?
O9 S3 C8 110.04(14) . . ?
O10 S3 C6 108.21(15) . . ?
O9 S3 C6 109.89(14) . . ?
C8 S3 C6 102.92(15) . . ?
O11 S4 O12 117.78(16) . . ?
O11 S4 C2 106.86(15) . . ?
O12 S4 C2 107.39(15) . . ?
O11 S4 C12 107.10(15) . 3_657 ?
O12 S4 C12 106.62(15) . 3_657 ?
C2 S4 C12 111.10(15) . 3_657 ?
C1 O1 Cu1 132.0(2) . . ?
C7 O2 Cu1 137.0(2) . . ?
S3 O9 Cu1 114.92(12) . . ?
C13 N1 C17 119.1(3) . . ?
C13 N1 Cu1 126.0(2) . . ?
C17 N1 Cu1 114.8(2) . . ?
C22 N2 C18 119.3(3) . . ?
C22 N2 Cu1 126.2(2) . . ?
C18 N2 Cu1 114.5(2) . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 126.7(3) . . ?
C2 C1 C6 114.7(3) . . ?
C3 C2 C1 123.5(3) . . ?
C3 C2 S4 116.9(3) . . ?
C1 C2 S4 119.4(2) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 S1 120.9(3) . . ?
C3 C4 S1 119.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 S3 115.8(2) . . ?
C1 C6 S3 122.7(2) . . ?
O2 C7 C8 125.5(3) . . ?
O2 C7 C12 120.7(3) . . ?
C8 C7 C12 113.8(3) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 S3 116.9(2) . . ?
C7 C8 S3 119.8(2) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 S2 118.4(3) . . ?
C11 C10 S2 122.1(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H10 119.9 . . ?
C10 C11 H10 119.9 . . ?
C11 C12 C7 123.2(3) . . ?
C11 C12 S4 114.8(2) . 3_657 ?
C7 C12 S4 121.6(2) . 3_657 ?
N1 C13 C14 122.5(4) . . ?
N1 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N1 C17 C16 121.3(4) . . ?
N1 C17 C18 114.9(3) . . ?
C16 C17 C18 123.9(3) . . ?
N2 C18 C19 120.5(4) . . ?
N2 C18 C17 114.5(3) . . ?
C19 C18 C17 125.1(3) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
N2 C22 C21 122.3(4) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N3 Cu2 N6 177.67(12) . . ?
N3 Cu2 N4 80.83(11) . . ?
N6 Cu2 N4 98.65(11) . . ?
N3 Cu2 N5 101.41(12) . . ?
N6 Cu2 N5 80.71(12) . . ?
N4 Cu2 N5 128.17(11) . . ?
N3 Cu2 O13 86.52(10) . . ?
N6 Cu2 O13 92.07(10) . . ?
N4 Cu2 O13 128.76(10) . . ?
N5 Cu2 O13 102.95(10) . . ?
Cu2 O13 H13A 112.4 . . ?
Cu2 O13 H13B 107.9 . . ?
H13A O13 H13B 110.6 . . ?
C23 N3 C27 118.9(3) . . ?
C23 N3 Cu2 124.8(2) . . ?
C27 N3 Cu2 116.0(2) . . ?
C32 N4 C28 118.2(3) . . ?
C32 N4 Cu2 128.2(2) . . ?
C28 N4 Cu2 113.4(2) . . ?
C33 N5 C37 117.7(3) . . ?
C33 N5 Cu2 129.2(2) . . ?
C37 N5 Cu2 112.8(2) . . ?
C38 N6 C42 119.6(3) . . ?
C38 N6 Cu2 115.1(2) . . ?
C42 N6 Cu2 125.3(3) . . ?
N3 C23 C24 122.8(3) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
N3 C27 C26 121.2(3) . . ?
N3 C27 C28 114.4(3) . . ?
C26 C27 C28 124.4(3) . . ?
N4 C28 C29 121.7(3) . . ?
N4 C28 C27 115.2(3) . . ?
C29 C28 C27 123.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N4 C32 C31 122.4(3) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N5 C33 C34 123.3(3) . . ?
N5 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C33 C34 C35 118.5(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N5 C37 C36 121.5(3) . . ?
N5 C37 C38 114.3(3) . . ?
C36 C37 C38 124.2(3) . . ?
N6 C38 C39 120.2(3) . . ?
N6 C38 C37 116.7(3) . . ?
C39 C38 C37 123.1(3) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
N6 C42 C41 122.5(4) . . ?
N6 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
H1A O1W H1B 114.0 . . ?
H2A O2W H2B 103.5 . . ?
H3A O3W H3B 104.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.924(2) . ?
Cu1 O2 1.940(2) . ?
Cu1 N1 1.991(3) . ?
Cu1 N2 1.996(3) . ?
Cu1 O9 2.279(2) . ?
S1 O5 1.440(3) . ?
S1 O4 1.446(3) . ?
S1 O3 1.449(3) . ?
S1 C4 1.776(3) . ?
S2 O7 1.438(3) . ?
S2 O8 1.450(3) . ?
S2 O6 1.455(3) . ?
S2 C10 1.769(3) . ?
S3 O10 1.438(2) . ?
S3 O9 1.451(2) . ?
S3 C8 1.753(3) . ?
S3 C6 1.754(3) . ?
S4 O11 1.438(2) . ?
S4 O12 1.442(2) . ?
S4 C2 1.770(3) . ?
S4 C12 1.775(3) 3_657 ?
O1 C1 1.296(4) . ?
O2 C7 1.287(4) . ?
N1 C13 1.337(5) . ?
N1 C17 1.347(4) . ?
N2 C22 1.336(5) . ?
N2 C18 1.355(4) . ?
C1 C2 1.419(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(5) . ?
C5 C6 1.403(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.419(4) . ?
C7 C12 1.432(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.377(4) . ?
C11 H10 0.9500 . ?
C12 S4 1.775(3) 3_657 ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.465(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Cu2 N3 1.981(3) . ?
Cu2 N6 1.994(3) . ?
Cu2 N4 2.042(3) . ?
Cu2 N5 2.075(3) . ?
Cu2 O13 2.089(2) . ?
O13 H13A 0.7990 . ?
O13 H13B 0.8814 . ?
N3 C23 1.338(4) . ?
N3 C27 1.350(4) . ?
N4 C32 1.346(4) . ?
N4 C28 1.355(4) . ?
N5 C33 1.341(4) . ?
N5 C37 1.362(4) . ?
N6 C38 1.342(4) . ?
N6 C42 1.343(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.474(5) . ?
C28 C29 1.383(4) . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.468(5) . ?
C38 C39 1.401(5) . ?
C39 C40 1.373(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1W H1A 0.7433 . ?
O1W H1B 0.7168 . ?
O2W H2A 0.7808 . ?
O2W H2B 0.7701 . ?
O3W H3A 0.8135 . ?
O3W H3B 0.7696 . ?
