#------------------------------------------------------------------------------
#$Date: 2021-06-18 12:02:20 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563576.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_1563576
loop_
_publ_author_name
'Zheng, Guoli'
'Fan, Weiqiang'
'Song, Shuyan'
'Guo, Huadong'
'Zhang, HongJie'
_publ_section_title
;
 Guests inducing p-sulfonatocalix[4]arenes into nanocapsule and layer
 structure
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1457
_journal_page_last               1463
_journal_paper_doi               10.1016/j.jssc.2010.04.025
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C88 H110 Cu2 N12 Na O51 S4'
_chemical_formula_weight         2430.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.3830(10)
_cell_angle_beta                 91.6800(10)
_cell_angle_gamma                112.2900(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2392(12)
_cell_length_b                   14.2756(12)
_cell_length_c                   27.679(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5188.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_method       'ω scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29074
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2526
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         19997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0735
_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)+(0.1139P)²+13.3331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                15014
_reflns_number_total             19997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1457.cif
_cod_data_source_block           Cu2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        5188.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563576
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
Cu1 Cu 0.58554(4) 0.71253(4) 0.86529(2) 0.02526(15) Uani 1 1 d . . .
Cu2 Cu -0.15811(4) 0.85670(4) 0.57763(2) 0.02613(15) Uani 1 1 d . . .
Na Na 0.38559(16) 1.01125(15) 0.82982(8) 0.0412(6) Uani 1 1 d . . .
S1 S 0.33525(10) 0.38976(11) 0.63806(5) 0.0380(3) Uani 1 1 d . . .
S2 S 0.29366(11) 0.84399(14) 0.70973(6) 0.0487(4) Uani 1 1 d . . .
S3 S 0.19203(11) 0.71586(10) 0.98072(5) 0.0384(3) Uani 1 1 d . . .
S4 S 0.28319(11) 0.21692(11) 0.88410(6) 0.0441(3) Uani 1 1 d . . .
C1 C 0.0709(2) 0.2648(2) 0.70497(11) 0.0385(13) Uani 1 1 d G . .
C2 C 0.1688(2) 0.2841(2) 0.68809(12) 0.0352(11) Uani 1 1 d G . .
H2 H 0.2032 0.2426 0.6957 0.042 Uiso 1 1 calc R . .
C3 C 0.21330(18) 0.3655(2) 0.66007(11) 0.0313(11) Uani 1 1 d G . .
C4 C 0.1651(2) 0.4299(2) 0.64916(11) 0.0342(11) Uani 1 1 d G . .
H4 H 0.1975 0.4851 0.6312 0.041 Uiso 1 1 calc R . .
C5 C 0.0684(2) 0.4127(2) 0.66474(12) 0.0364(12) Uani 1 1 d G . .
C6 C 0.02106(18) 0.3285(3) 0.69222(12) 0.0405(13) Uani 1 1 d G . .
C7 C 0.0535(3) 0.5764(2) 0.68983(10) 0.0389(12) Uani 1 1 d G . .
C8 C 0.1418(2) 0.6603(3) 0.68266(9) 0.0449(14) Uani 1 1 d G . .
H8 H 0.1754 0.6628 0.6542 0.054 Uiso 1 1 calc R . .
C9 C 0.1794(2) 0.7405(2) 0.71864(12) 0.0419(13) Uani 1 1 d G . .
C10 C 0.1306(2) 0.7388(2) 0.76109(10) 0.0372(12) Uani 1 1 d G . .
H10 H 0.1570 0.7925 0.7847 0.045 Uiso 1 1 calc R . .
C11 C 0.0420(2) 0.6567(2) 0.76861(9) 0.0324(11) Uani 1 1 d G . .
C12 C 0.0035(2) 0.5760(2) 0.73212(11) 0.0347(11) Uani 1 1 d G . .
C13 C 0.0256(2) 0.6087(2) 0.85527(9) 0.0305(11) Uani 1 1 d G . .
C14 C 0.0899(2) 0.67126(16) 0.89228(11) 0.0315(11) Uani 1 1 d G . .
H14 H 0.1131 0.7413 0.8910 0.038 Uiso 1 1 calc R . .
C15 C 0.1207(2) 0.6309(2) 0.93137(10) 0.0330(11) Uani 1 1 d G . .
C16 C 0.0897(3) 0.5266(2) 0.93291(9) 0.0342(11) Uani 1 1 d G . .
H16 H 0.1125 0.4998 0.9584 0.041 Uiso 1 1 calc R . .
C17 C 0.0233(2) 0.46135(16) 0.89559(11) 0.0310(11) Uani 1 1 d G . .
C18 C -0.0084(2) 0.5031(2) 0.85733(9) 0.0304(10) Uani 1 1 d G . .
C19 C 0.0396(2) 0.2946(2) 0.86714(10) 0.0330(11) Uani 1 1 d G . .
C20 C 0.1255(2) 0.2825(2) 0.88621(9) 0.0354(12) Uani 1 1 d G . .
H20 H 0.1504 0.3082 0.9177 0.043 Uiso 1 1 calc R . .
C21 C 0.1741(2) 0.2322(2) 0.85856(12) 0.0384(12) Uani 1 1 d G . .
C22 C 0.1402(2) 0.1969(2) 0.81066(11) 0.0410(13) Uani 1 1 d G . .
H22 H 0.1733 0.1633 0.7924 0.049 Uiso 1 1 calc R . .
C23 C 0.0572(3) 0.2116(2) 0.79012(9) 0.0398(13) Uani 1 1 d G . .
C24 C 0.0057(2) 0.2588(2) 0.81907(11) 0.0351(11) Uani 1 1 d G . .
C25 C 0.0252(5) 0.1786(4) 0.7375(2) 0.0540(17) Uani 1 1 d . . .
H25A H -0.0484 0.1533 0.7334 0.065 Uiso 1 1 calc R . .
H25B H 0.0463 0.1235 0.7277 0.065 Uiso 1 1 calc R . .
C26 C 0.0172(5) 0.4843(5) 0.6529(2) 0.0479(15) Uani 1 1 d . . .
H26A H -0.0559 0.4495 0.6534 0.058 Uiso 1 1 calc R . .
H26B H 0.0332 0.5064 0.6206 0.058 Uiso 1 1 calc R . .
C27 C -0.0116(4) 0.6553(4) 0.81526(18) 0.0349(11) Uani 1 1 d . . .
H27A H -0.0018 0.7244 0.8262 0.042 Uiso 1 1 calc R . .
H27B H -0.0840 0.6175 0.8087 0.042 Uiso 1 1 calc R . .
C28 C -0.0150(4) 0.3468(4) 0.89835(18) 0.0339(11) Uani 1 1 d . . .
H28A H -0.0079 0.3326 0.9318 0.041 Uiso 1 1 calc R . .
H28B H -0.0869 0.3176 0.8886 0.041 Uiso 1 1 calc R . .
C29 C 0.8407(4) 0.7110(4) 0.91316(19) 0.0335(11) Uani 1 1 d . . .
H29 H 0.8629 0.7813 0.9175 0.040 Uiso 1 1 calc R . .
C30 C 0.8769(4) 0.6588(4) 0.9447(2) 0.0372(12) Uani 1 1 d . . .
H30 H 0.9226 0.6944 0.9703 0.045 Uiso 1 1 calc R . .
C31 C 0.8461(4) 0.5557(4) 0.93847(19) 0.0374(12) Uani 1 1 d . . .
H31 H 0.8722 0.5210 0.9590 0.045 Uiso 1 1 calc R . .
C32 C 0.7755(4) 0.5038(4) 0.90117(18) 0.0326(11) Uani 1 1 d . . .
H32 H 0.7530 0.4335 0.8967 0.039 Uiso 1 1 calc R . .
C33 C 0.7381(4) 0.5563(4) 0.87049(18) 0.0299(10) Uani 1 1 d . . .
C34 C 0.6630(4) 0.5064(4) 0.83013(17) 0.0298(10) Uani 1 1 d . . .
C35 C 0.6783(4) 0.4449(4) 0.7931(2) 0.0400(12) Uani 1 1 d . . .
H35 H 0.7378 0.4324 0.7934 0.048 Uiso 1 1 calc R . .
C36 C 0.6055(5) 0.4025(5) 0.7561(2) 0.0455(14) Uani 1 1 d . . .
H36 H 0.6143 0.3591 0.7319 0.055 Uiso 1 1 calc R . .
C37 C 0.5196(4) 0.4244(4) 0.75490(19) 0.0389(12) Uani 1 1 d . . .
H37 H 0.4719 0.3990 0.7289 0.047 Uiso 1 1 calc R . .
C38 C 0.5041(4) 0.4844(4) 0.79242(18) 0.0319(11) Uani 1 1 d . . .
C39 C 0.4136(4) 0.5102(4) 0.79383(17) 0.0291(10) Uani 1 1 d . . .
C40 C 0.3155(4) 0.4382(4) 0.78925(19) 0.0361(12) Uani 1 1 d . . .
H40 H 0.3047 0.3696 0.7861 0.043 Uiso 1 1 calc R . .
C41 C 0.2339(4) 0.4672(4) 0.7894(2) 0.0413(13) Uani 1 1 d . . .
H41 H 0.1680 0.4185 0.7864 0.050 Uiso 1 1 calc R . .
C42 C 0.2506(4) 0.5688(5) 0.7938(2) 0.0455(14) Uani 1 1 d . . .
H42 H 0.1959 0.5893 0.7944 0.055 Uiso 1 1 calc R . .
C43 C 0.3477(4) 0.6395(4) 0.7975(2) 0.0392(12) Uani 1 1 d . . .
H43 H 0.3591 0.7083 0.8002 0.047 Uiso 1 1 calc R . .
C44 C 0.3669(4) 0.5362(4) 0.9365(2) 0.0370(12) Uani 1 1 d . . .
H44 H 0.3332 0.5069 0.9068 0.044 Uiso 1 1 calc R . .
C45 C 0.3531(4) 0.4782(4) 0.9753(2) 0.0406(13) Uani 1 1 d . . .
H45 H 0.3104 0.4099 0.9718 0.049 Uiso 1 1 calc R . .
C46 C 0.4025(4) 0.5210(4) 1.0196(2) 0.0402(13) Uani 1 1 d . . .
H46 H 0.3938 0.4819 1.0460 0.048 Uiso 1 1 calc R . .
C47 C 0.4649(4) 0.6223(4) 1.02395(19) 0.0368(12) Uani 1 1 d . . .
H47 H 0.4974 0.6525 1.0538 0.044 Uiso 1 1 calc R . .
C48 C 0.4792(4) 0.6792(4) 0.98425(17) 0.0294(10) Uani 1 1 d . . .
C49 C 0.5438(4) 0.7877(4) 0.98644(18) 0.0332(11) Uani 1 1 d . . .
C50 C 0.5308(4) 0.8590(4) 1.01854(19) 0.0392(12) Uani 1 1 d . . .
H50 H 0.4792 0.8390 1.0401 0.047 Uiso 1 1 calc R . .
C51 C 0.5942(5) 0.9602(4) 1.0187(2) 0.0450(14) Uani 1 1 d . . .
H51 H 0.5878 1.0079 1.0413 0.054 Uiso 1 1 calc R . .
C52 C 0.6670(4) 0.9897(4) 0.9850(2) 0.0418(13) Uani 1 1 d . . .
H52 H 0.7075 1.0580 0.9836 0.050 Uiso 1 1 calc R . .
C53 C 0.6800(4) 0.9174(4) 0.95303(19) 0.0337(11) Uani 1 1 d . . .
C54 C 0.7539(4) 0.9456(4) 0.91503(19) 0.0343(11) Uani 1 1 d . . .
C55 C 0.8547(4) 1.0088(4) 0.9235(2) 0.0446(14) Uani 1 1 d . . .
H55 H 0.8800 1.0324 0.9551 0.054 Uiso 1 1 calc R . .
C56 C 0.9187(5) 1.0376(4) 0.8859(3) 0.0509(16) Uani 1 1 d . . .
H56 H 0.9866 1.0799 0.8920 0.061 Uiso 1 1 calc R . .
C57 C 0.8804(5) 1.0029(4) 0.8392(3) 0.0507(16) Uani 1 1 d . . .
H57 H 0.9223 1.0215 0.8133 0.061 Uiso 1 1 calc R . .
C58 C 0.7794(4) 0.9401(4) 0.8309(2) 0.0396(13) Uani 1 1 d . . .
H58 H 0.7529 0.9161 0.7995 0.048 Uiso 1 1 calc R . .
C59 C -0.3657(4) 0.7358(4) 0.48761(19) 0.0364(12) Uani 1 1 d . . .
H59 H -0.3229 0.7776 0.4662 0.044 Uiso 1 1 calc R . .
C60 C -0.4687(4) 0.7028(5) 0.4795(2) 0.0466(14) Uani 1 1 d . . .
H60 H -0.4960 0.7229 0.4529 0.056 Uiso 1 1 calc R . .
C61 C -0.5316(4) 0.6403(5) 0.5106(2) 0.0503(15) Uani 1 1 d . . .
H61 H -0.6018 0.6165 0.5049 0.060 Uiso 1 1 calc R . .
C62 C -0.4905(4) 0.6128(5) 0.5502(2) 0.0498(15) Uani 1 1 d . . .
H62 H -0.5329 0.5704 0.5715 0.060 Uiso 1 1 calc R . .
C63 C -0.3861(4) 0.6483(4) 0.55834(19) 0.0380(12) Uani 1 1 d . . .
C64 C -0.3376(4) 0.6178(4) 0.59825(19) 0.0377(12) Uani 1 1 d . . .
C65 C -0.3613(5) 0.5178(4) 0.6070(2) 0.0526(16) Uani 1 1 d . . .
H65 H -0.4114 0.4670 0.5875 0.063 Uiso 1 1 calc R . .
C66 C -0.3116(6) 0.4922(5) 0.6443(2) 0.0585(18) Uani 1 1 d . . .
H66 H -0.3276 0.4244 0.6499 0.070 Uiso 1 1 calc R . .
C67 C -0.2375(5) 0.5685(4) 0.6733(2) 0.0459(14) Uani 1 1 d . . .
H67 H -0.2027 0.5523 0.6983 0.055 Uiso 1 1 calc R . .
C68 C -0.2156(4) 0.6685(4) 0.66492(18) 0.0340(11) Uani 1 1 d . . .
C69 C -0.1358(4) 0.7524(4) 0.69300(17) 0.0307(10) Uani 1 1 d . . .
C70 C -0.1348(4) 0.7693(4) 0.74288(18) 0.0366(12) Uani 1 1 d . . .
H70 H -0.1890 0.7292 0.7599 0.044 Uiso 1 1 calc R . .
C71 C -0.0535(5) 0.8454(4) 0.76709(19) 0.0402(13) Uani 1 1 d . . .
H71 H -0.0521 0.8567 0.8006 0.048 Uiso 1 1 calc R . .
C72 C 0.0257(5) 0.9047(4) 0.7416(2) 0.0426(13) Uani 1 1 d . . .
H72 H 0.0808 0.9567 0.7577 0.051 Uiso 1 1 calc R . .
C73 C 0.0235(4) 0.8869(4) 0.6920(2) 0.0385(12) Uani 1 1 d . . .
H73 H 0.0771 0.9275 0.6747 0.046 Uiso 1 1 calc R . .
C74 C -0.3969(5) 0.9167(5) 0.6073(3) 0.062(2) Uani 1 1 d . . .
H74 H -0.4345 0.8527 0.5924 0.075 Uiso 1 1 calc R . .
C75 C -0.4367(6) 0.9570(7) 0.6435(4) 0.095(3) Uani 1 1 d . . .
H75 H -0.5020 0.9203 0.6528 0.114 Uiso 1 1 calc R . .
C76 C -0.3818(7) 1.0507(7) 0.6661(4) 0.091(3) Uani 1 1 d . . .
H76 H -0.4095 1.0779 0.6906 0.110 Uiso 1 1 calc R . .
C77 C -0.2852(6) 1.1044(5) 0.6523(3) 0.065(2) Uani 1 1 d . . .
H77 H -0.2470 1.1685 0.6669 0.078 Uiso 1 1 calc R . .
C78 C -0.2456(4) 1.0611(4) 0.6159(2) 0.0414(13) Uani 1 1 d . . .
C79 C -0.1441(4) 1.1150(4) 0.59845(18) 0.0328(11) Uani 1 1 d . . .
C80 C -0.1132(4) 1.2114(4) 0.5823(2) 0.0376(12) Uani 1 1 d . . .
H80 H -0.1574 1.2454 0.5827 0.045 Uiso 1 1 calc R . .
C81 C -0.0169(4) 1.2574(4) 0.56564(18) 0.0344(11) Uani 1 1 d . . .
H81 H 0.0046 1.3233 0.5560 0.041 Uiso 1 1 calc R . .
C82 C 0.0466(4) 1.2051(4) 0.56350(17) 0.0311(10) Uani 1 1 d . . .
H82 H 0.1103 1.2343 0.5510 0.037 Uiso 1 1 calc R . .
C83 C 0.0156(3) 1.1088(3) 0.58005(17) 0.0270(10) Uani 1 1 d . . .
C84 C 0.0791(3) 1.0488(4) 0.57833(17) 0.0276(10) Uani 1 1 d . . .
C85 C 0.1779(4) 1.0854(4) 0.59851(18) 0.0334(11) Uani 1 1 d . . .
H85 H 0.2050 1.1496 0.6148 0.040 Uiso 1 1 calc R . .
C86 C 0.2359(4) 1.0278(4) 0.5947(2) 0.0397(12) Uani 1 1 d . . .
H86 H 0.3023 1.0526 0.6079 0.048 Uiso 1 1 calc R . .
C87 C 0.1936(4) 0.9316(4) 0.5707(2) 0.0397(12) Uani 1 1 d . . .
H87 H 0.2312 0.8909 0.5683 0.048 Uiso 1 1 calc R . .
C88 C 0.0964(4) 0.8970(4) 0.55076(18) 0.0322(11) Uani 1 1 d . . .
H88 H 0.0682 0.8329 0.5344 0.039 Uiso 1 1 calc R . .
N1 N 0.7731(3) 0.6596(3) 0.87619(14) 0.0285(9) Uani 1 1 d . . .
N2 N 0.5735(3) 0.5199(3) 0.83044(13) 0.0262(8) Uani 1 1 d . . .
N3 N 0.4264(3) 0.6102(3) 0.79733(14) 0.0287(9) Uani 1 1 d . . .
N4 N 0.4288(3) 0.6354(3) 0.94065(14) 0.0294(9) Uani 1 1 d . . .
N5 N 0.6224(3) 0.8177(3) 0.95677(14) 0.0273(8) Uani 1 1 d . . .
N6 N 0.7197(3) 0.9139(3) 0.86826(15) 0.0315(9) Uani 1 1 d . . .
N7 N -0.3259(3) 0.7084(3) 0.52596(15) 0.0306(9) Uani 1 1 d . . .
N8 N -0.2689(3) 0.6911(3) 0.62907(14) 0.0295(9) Uani 1 1 d . . .
N9 N -0.0556(3) 0.8114(3) 0.66844(15) 0.0315(9) Uani 1 1 d . . .
N10 N -0.3021(3) 0.9705(4) 0.5934(2) 0.0444(12) Uani 1 1 d . . .
N11 N -0.0765(3) 1.0684(3) 0.59978(14) 0.0276(8) Uani 1 1 d . . .
N12 N 0.0414(3) 0.9555(3) 0.55467(13) 0.0269(8) Uani 1 1 d . . .
O1 O -0.0756(3) 0.3080(4) 0.70598(16) 0.0572(12) Uani 1 1 d . . .
O2 O -0.0850(3) 0.4968(3) 0.73787(14) 0.0455(9) Uani 1 1 d . . .
O3 O -0.0768(3) 0.4413(3) 0.82237(13) 0.0348(8) Uani 1 1 d . . .
O4 O -0.0780(3) 0.2690(3) 0.79985(14) 0.0479(10) Uani 1 1 d . . .
O5 O 0.3268(3) 0.4032(4) 0.58691(16) 0.0665(14) Uani 1 1 d . . .
O6 O 0.3598(3) 0.3034(3) 0.6480(2) 0.0664(14) Uani 1 1 d . . .
O7 O 0.4050(3) 0.4820(3) 0.66453(17) 0.0541(11) Uani 1 1 d . . .
O8 O 0.2933(4) 0.8678(4) 0.66068(18) 0.0719(14) Uani 1 1 d . . .
O9 O 0.3758(4) 0.8115(5) 0.7220(2) 0.0855(18) Uani 1 1 d . . .
O10 O 0.2962(4) 0.9280(5) 0.7430(2) 0.0797(16) Uani 1 1 d . . .
O11 O 0.2844(4) 0.7855(4) 0.96222(18) 0.0663(14) Uani 1 1 d . . .
O12 O 0.1288(3) 0.7689(3) 0.99789(15) 0.0502(10) Uani 1 1 d . . .
O13 O 0.2101(4) 0.6551(3) 1.01679(17) 0.0680(14) Uani 1 1 d . . .
O14 O 0.2778(3) 0.2289(3) 0.93622(16) 0.0528(11) Uani 1 1 d . . .
O15 O 0.2763(3) 0.1160(3) 0.86678(18) 0.0586(12) Uani 1 1 d . . .
O16 O 0.3715(3) 0.2955(3) 0.86688(18) 0.0564(12) Uani 1 1 d . . .
O17 O 0.5216(3) 0.6817(3) 0.79983(12) 0.0337(8) Uani 1 1 d . . .
O18 O 0.5535(2) 0.5666(2) 0.86944(11) 0.0251(7) Uani 1 1 d . . .
O19 O 0.7423(2) 0.7097(3) 0.84487(12) 0.0308(7) Uani 1 1 d . . .
O20 O 0.4404(3) 0.6895(3) 0.90265(12) 0.0334(8) Uani 1 1 d . . .
O21 O 0.6461(2) 0.7476(2) 0.93173(11) 0.0266(7) Uani 1 1 d . . .
O22 O 0.6204(3) 0.8574(2) 0.85823(13) 0.0325(8) Uani 1 1 d . . .
O23 O -0.2243(2) 0.7381(3) 0.53107(12) 0.0318(7) Uani 1 1 d . . .
O24 O -0.2559(2) 0.7881(2) 0.62491(12) 0.0292(7) Uani 1 1 d . . .
O25 O -0.0555(3) 0.7932(3) 0.62083(12) 0.0317(7) Uani 1 1 d . . .
O26 O -0.2672(3) 0.9332(3) 0.55551(14) 0.0408(9) Uani 1 1 d . . .
O27 O -0.0999(3) 0.9829(2) 0.62205(12) 0.0293(7) Uani 1 1 d . . .
O28 O -0.0530(2) 0.9194(2) 0.53349(11) 0.0279(7) Uani 1 1 d . . .
O29 O 0.0505(3) 0.8993(3) 0.95998(15) 0.0520(10) Uani 1 1 d . . .
O30 O -0.5995(3) 0.8547(3) 0.50399(16) 0.0545(11) Uani 1 1 d . . .
O31 O -0.3956(3) 0.9570(3) 0.48372(17) 0.0542(11) Uani 1 1 d . . .
O32 O 0.1108(4) 0.1102(4) 0.98315(18) 0.0639(13) Uani 1 1 d . . .
O33 O -0.6651(4) 0.7290(4) 0.41910(18) 0.0672(13) Uani 1 1 d . . .
O34 O -0.2153(4) 0.9523(4) 0.71612(17) 0.0659(13) Uani 1 1 d . . .
O35 O 0.1091(4) -0.0719(4) 0.86172(18) 0.0713(14) Uani 1 1 d . . .
O36 O 0.5225(4) 0.2437(4) 0.6524(2) 0.0721(14) Uani 1 1 d . . .
O37 O 0.3352(4) 0.7631(4) 1.09681(19) 0.0734(14) Uani 1 1 d . . .
O38 O 0.4450(5) 0.6859(4) 0.6570(2) 0.0821(17) Uani 1 1 d . . .
O39 O 0.5123(4) 1.2204(5) 0.8341(2) 0.0857(18) Uani 1 1 d . . .
O40 O 0.3886(6) 0.8612(6) 0.8831(2) 0.106(2) Uani 1 1 d . . .
O41 O -0.8425(4) 0.5854(5) 0.4452(2) 0.0832(17) Uani 1 1 d . . .
O42 O 0.6323(4) 0.7552(5) 0.7182(2) 0.0880(18) Uani 1 1 d . . .
O43 O -0.0591(6) 0.6280(4) 0.5618(2) 0.094(2) Uani 1 1 d . . .
O44 O 0.3304(5) 0.7457(6) 0.5844(3) 0.109(2) Uani 1 1 d . . .
O45 O 0.2052(7) 0.4483(5) 0.5213(2) 0.109(2) Uani 1 1 d . . .
O46 O 0.2521(6) 1.0941(6) 0.7203(3) 0.112(2) Uani 1 1 d . . .
O47 O 0.5313(5) 0.9454(6) 0.7885(3) 0.105(2) Uani 1 1 d . . .
O48 O 0.4708(6) 1.1467(5) 0.7375(3) 0.111(2) Uani 1 1 d . . .
O49 O -0.8535(9) 0.6192(8) 0.5424(3) 0.143(3) Uani 1 1 d . . .
O50 O 0.1201(11) 0.6760(11) 0.5345(6) 0.100(5) Uani 0.50 1 d P . .
O51 O 0.2711(11) 0.8585(9) 1.1685(6) 0.119(6) Uani 0.50 1 d P . .
O52 O 0.7146(13) 1.0966(12) 0.7669(6) 0.126(6) Uani 0.50 1 d P . .
O53 O -0.2722(12) 0.2901(15) 0.7176(12) 0.242(17) Uani 0.50 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'
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'
Na Na 0.0362 0.0249 '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'
Cu Cu 0.3201 1.2651 '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
O17 Cu1 O22 89.61(14) . .
O17 Cu1 O21 177.25(15) . .
O22 Cu1 O21 88.62(14) . .
O17 Cu1 O18 88.69(14) . .
O22 Cu1 O18 177.29(14) . .
O21 Cu1 O18 93.16(13) . .
O17 Cu1 O20 95.14(14) . .
O22 Cu1 O20 94.94(14) . .
O21 Cu1 O20 82.93(13) . .
O18 Cu1 O20 87.31(13) . .
O17 Cu1 O19 96.92(14) . .
O22 Cu1 O19 96.52(13) . .
O21 Cu1 O19 85.37(12) . .
O18 Cu1 O19 81.60(12) . .
O20 Cu1 O19 163.39(12) . .
O28 Cu2 O24 174.75(14) . .
O28 Cu2 O23 91.54(14) . .
O24 Cu2 O23 88.81(14) . .
O28 Cu2 O27 88.70(13) . .
O24 Cu2 O27 91.45(13) . .
O23 Cu2 O27 174.42(14) . .
O28 Cu2 O26 97.85(14) . .
O24 Cu2 O26 87.36(14) . .
O23 Cu2 O26 93.25(14) . .
O27 Cu2 O26 81.20(14) . .
O28 Cu2 O25 92.50(13) . .
O24 Cu2 O25 82.26(13) . .
O23 Cu2 O25 97.92(14) . .
O27 Cu2 O25 87.64(13) . .
O26 Cu2 O25 164.56(13) . .
O10 Na O40 108.0(2) . .
O10 Na O15 106.16(18) . 1_565
O40 Na O15 114.15(18) . 1_565
O10 Na O47 77.8(2) . .
O40 Na O47 74.98(19) . .
O15 Na O47 167.4(2) 1_565 .
O10 Na O39 115.90(19) . .
O40 Na O39 131.5(2) . .
O15 Na O39 72.83(14) 1_565 .
O47 Na O39 94.6(2) . .
O6 S1 O5 113.8(3) . .
O6 S1 O7 111.5(3) . .
O5 S1 O7 111.5(3) . .
O6 S1 C3 106.4(2) . .
O5 S1 C3 106.2(2) . .
O7 S1 C3 106.9(2) . .
O8 S2 O9 112.1(3) . .
O8 S2 O10 111.7(4) . .
O9 S2 O10 111.0(4) . .
O8 S2 C9 108.8(3) . .
O9 S2 C9 106.3(3) . .
O10 S2 C9 106.6(2) . .
O13 S3 O11 113.2(3) . .
O13 S3 O12 112.0(3) . .
O11 S3 O12 111.0(3) . .
O13 S3 C15 107.0(2) . .
O11 S3 C15 107.5(2) . .
O12 S3 C15 105.8(2) . .
O16 S4 O14 112.0(3) . .
O16 S4 O15 111.6(3) . .
O14 S4 O15 113.3(3) . .
O16 S4 C21 107.0(2) . .
O14 S4 C21 105.8(2) . .
O15 S4 C21 106.6(2) . .
C6 C1 C2 118.5 . .
C6 C1 C25 122.5(4) . .
C2 C1 C25 119.0(4) . .
C3 C2 C1 119.6 . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 121.5 . .
C4 C3 S1 118.42(18) . .
C2 C3 S1 120.10(18) . .
C3 C4 C5 120.5 . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 118.6 . .
C4 C5 C26 119.8(3) . .
C6 C5 C26 121.6(3) . .
O1 C6 C1 119.4(3) . .
O1 C6 C5 119.3(3) . .
C1 C6 C5 121.3 . .
C12 C7 C8 118.9 . .
C12 C7 C26 121.0(3) . .
C8 C7 C26 120.0(3) . .
C7 C8 C9 119.6 . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 121.2 . .
C10 C9 S2 119.9(2) . .
C8 C9 S2 118.9(2) . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 118.8 . .
C10 C11 C27 119.8(3) . .
C12 C11 C27 121.4(3) . .
O2 C12 C7 118.8(3) . .
O2 C12 C11 119.8(3) . .
C7 C12 C11 121.4 . .
C14 C13 C18 119.2 . .
C14 C13 C27 119.2(3) . .
C18 C13 C27 121.6(3) . .
C13 C14 C15 120.8 . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 120.2 . .
C16 C15 S3 121.43(18) . .
C14 C15 S3 118.16(18) . .
C15 C16 C17 119.7 . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 119.1 . .
C18 C17 C28 120.9(3) . .
C16 C17 C28 119.9(3) . .
O3 C18 C17 119.9(2) . .
O3 C18 C13 119.2(2) . .
C17 C18 C13 120.8 . .
C20 C19 C24 118.9 . .
C20 C19 C28 119.9(3) . .
C24 C19 C28 121.3(3) . .
C21 C20 C19 120.4 . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.5 . .
C20 C21 S4 119.39(19) . .
C22 C21 S4 120.11(19) . .
C23 C22 C21 120.3 . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 118.8 . .
C22 C23 C25 119.7(4) . .
C24 C23 C25 121.5(4) . .
O4 C24 C19 120.0(3) . .
O4 C24 C23 119.0(3) . .
C19 C24 C23 121.1 . .
C23 C25 C1 112.1(4) . .
C23 C25 H25A 109.2 . .
C1 C25 H25A 109.2 . .
C23 C25 H25B 109.2 . .
C1 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C5 C26 C7 109.9(4) . .
C5 C26 H26A 109.7 . .
C7 C26 H26A 109.7 . .
C5 C26 H26B 109.7 . .
C7 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C13 C27 C11 113.4(4) . .
C13 C27 H27A 108.9 . .
C11 C27 H27A 108.9 . .
C13 C27 H27B 108.9 . .
C11 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
C19 C28 C17 114.5(3) . .
C19 C28 H28A 108.6 . .
C17 C28 H28A 108.6 . .
C19 C28 H28B 108.6 . .
C17 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
N1 C29 C30 120.0(5) . .
N1 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.7(5) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 118.7(5) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C31 C32 C33 120.2(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
N1 C33 C32 120.0(5) . .
N1 C33 C34 116.8(4) . .
C32 C33 C34 123.2(5) . .
N2 C34 C35 119.3(5) . .
N2 C34 C33 117.5(4) . .
C35 C34 C33 123.2(5) . .
C36 C35 C34 119.9(5) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 119.8(5) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 119.9(5) . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
N2 C38 C37 119.5(5) . .
N2 C38 C39 117.6(4) . .
C37 C38 C39 122.9(5) . .
N3 C39 C40 118.0(5) . .
N3 C39 C38 118.7(4) . .
C40 C39 C38 123.2(5) . .
C41 C40 C39 120.4(5) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C42 119.4(5) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 119.8(5) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
N3 C43 C42 120.2(5) . .
N3 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
N4 C44 C45 121.0(5) . .
N4 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 120.0(5) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.0(5) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C46 C47 C48 120.1(5) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
N4 C48 C47 119.9(5) . .
N4 C48 C49 117.1(4) . .
C47 C48 C49 123.0(5) . .
N5 C49 C50 119.0(5) . .
N5 C49 C48 117.9(4) . .
C50 C49 C48 123.1(5) . .
C49 C50 C51 120.2(5) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C52 C51 C50 119.3(5) . .
C52 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
C51 C52 C53 120.0(5) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
N5 C53 C52 119.0(5) . .
N5 C53 C54 119.1(4) . .
C52 C53 C54 122.0(5) . .
N6 C54 C55 117.4(5) . .
N6 C54 C53 118.4(4) . .
C55 C54 C53 124.0(5) . .
C54 C55 C56 121.3(6) . .
C54 C55 H55 119.4 . .
C56 C55 H55 119.4 . .
C57 C56 C55 119.0(6) . .
C57 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
C56 C57 C58 119.5(6) . .
C56 C57 H57 120.3 . .
C58 C57 H57 120.3 . .
N6 C58 C57 119.8(6) . .
N6 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
N7 C59 C60 120.6(5) . .
N7 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C61 C60 C59 119.8(6) . .
C61 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
C60 C61 C62 119.6(6) . .
C60 C61 H61 120.2 . .
C62 C61 H61 120.2 . .
C61 C62 C63 119.9(6) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
N7 C63 C62 118.8(5) . .
N7 C63 C64 118.3(5) . .
C62 C63 C64 122.6(5) . .
N8 C64 C65 118.6(5) . .
N8 C64 C63 118.8(5) . .
C65 C64 C63 122.5(5) . .
C64 C65 C66 120.7(6) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C65 C66 C67 119.2(6) . .
C65 C66 H66 120.4 . .
C67 C66 H66 120.4 . .
C68 C67 C66 119.7(6) . .
C68 C67 H67 120.1 . .
C66 C67 H67 120.1 . .
N8 C68 C67 119.5(5) . .
N8 C68 C69 118.1(4) . .
C67 C68 C69 122.4(5) . .
N9 C69 C70 119.5(5) . .
N9 C69 C68 116.9(4) . .
C70 C69 C68 123.4(5) . .
C71 C70 C69 119.9(5) . .
C71 C70 H70 120.1 . .
C69 C70 H70 120.1 . .
C72 C71 C70 119.6(5) . .
C72 C71 H71 120.2 . .
C70 C71 H71 120.2 . .
C71 C72 C73 119.8(5) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
N9 C73 C72 120.4(5) . .
N9 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
N10 C74 C75 119.6(7) . .
N10 C74 H74 120.2 . .
C75 C74 H74 120.2 . .
C74 C75 C76 120.8(6) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C75 C76 C77 119.2(7) . .
C75 C76 H76 120.4 . .
C77 C76 H76 120.4 . .
C76 C77 C78 118.9(7) . .
C76 C77 H77 120.5 . .
C78 C77 H77 120.5 . .
N10 C78 C77 120.5(5) . .
N10 C78 C79 117.5(5) . .
C77 C78 C79 121.8(6) . .
N11 C79 C80 118.8(5) . .
N11 C79 C78 117.9(4) . .
C80 C79 C78 123.3(5) . .
C79 C80 C81 120.4(5) . .
C79 C80 H80 119.8 . .
C81 C80 H80 119.8 . .
C82 C81 C80 119.5(5) . .
C82 C81 H81 120.3 . .
C80 C81 H81 120.3 . .
C81 C82 C83 119.9(5) . .
C81 C82 H82 120.1 . .
C83 C82 H82 120.1 . .
N11 C83 C82 119.4(4) . .
N11 C83 C84 118.0(4) . .
C82 C83 C84 122.6(4) . .
N12 C84 C85 118.8(4) . .
N12 C84 C83 118.7(4) . .
C85 C84 C83 122.5(4) . .
C86 C85 C84 120.6(5) . .
C86 C85 H85 119.7 . .
C84 C85 H85 119.7 . .
C85 C86 C87 118.8(5) . .
C85 C86 H86 120.6 . .
C87 C86 H86 120.6 . .
C88 C87 C86 119.8(5) . .
C88 C87 H87 120.1 . .
C86 C87 H87 120.1 . .
N12 C88 C87 120.2(5) . .
N12 C88 H88 119.9 . .
C87 C88 H88 119.9 . .
O19 N1 C29 119.9(4) . .
O19 N1 C33 119.7(4) . .
C29 N1 C33 120.3(4) . .
O18 N2 C38 120.0(4) . .
O18 N2 C34 118.9(4) . .
C38 N2 C34 121.1(4) . .
C43 N3 O17 119.0(4) . .
C43 N3 C39 122.1(4) . .
O17 N3 C39 118.9(4) . .
O20 N4 C44 119.6(4) . .
O20 N4 C48 120.5(4) . .
C44 N4 C48 119.9(4) . .
O21 N5 C49 119.3(4) . .
O21 N5 C53 118.9(4) . .
C49 N5 C53 121.8(4) . .
C58 N6 O22 117.6(4) . .
C58 N6 C54 123.0(5) . .
O22 N6 C54 119.2(4) . .
C59 N7 O23 118.5(4) . .
C59 N7 C63 121.3(4) . .
O23 N7 C63 120.1(4) . .
O24 N8 C68 119.1(4) . .
O24 N8 C64 118.9(4) . .
C68 N8 C64 121.9(4) . .
O25 N9 C73 119.8(4) . .
O25 N9 C69 119.5(4) . .
C73 N9 C69 120.7(4) . .
C78 N10 O26 120.4(4) . .
C78 N10 C74 120.8(6) . .
O26 N10 C74 118.8(6) . .
O27 N11 C83 119.4(4) . .
O27 N11 C79 119.1(4) . .
C83 N11 C79 121.5(4) . .
O28 N12 C88 118.2(4) . .
O28 N12 C84 120.0(4) . .
C88 N12 C84 121.8(4) . .
S2 O10 Na 136.3(4) . .
S4 O15 Na 143.3(3) . 1_545
N3 O17 Cu1 113.4(3) . .
N2 O18 Cu1 114.9(2) . .
N1 O19 Cu1 110.1(2) . .
N4 O20 Cu1 113.6(3) . .
N5 O21 Cu1 114.7(3) . .
N6 O22 Cu1 113.1(3) . .
N7 O23 Cu2 114.0(3) . .
N8 O24 Cu2 114.6(3) . .
N9 O25 Cu2 112.7(3) . .
N10 O26 Cu2 113.4(3) . .
N11 O27 Cu2 114.1(3) . .
N12 O28 Cu2 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O17 1.952(3) .
Cu1 O22 1.958(3) .
Cu1 O21 1.961(3) .
Cu1 O18 1.967(3) .
Cu1 O20 2.258(3) .
Cu1 O19 2.333(3) .
Cu2 O28 1.937(3) .
Cu2 O24 1.958(3) .
Cu2 O23 1.969(3) .
Cu2 O27 1.998(3) .
Cu2 O26 2.299(4) .
Cu2 O25 2.327(3) .
Na O10 2.673(6) .
Na O40 2.684(6) .
Na O15 2.717(5) 1_565
Na O47 2.826(7) .
Na O39 2.836(7) .
S1 O6 1.442(5) .
S1 O5 1.448(5) .
S1 O7 1.452(5) .
S1 C3 1.771(2) .
S2 O8 1.419(5) .
S2 O9 1.452(6) .
S2 O10 1.457(6) .
S2 C9 1.770(3) .
S3 O13 1.440(5) .
S3 O11 1.445(5) .
S3 O12 1.452(4) .
S3 C15 1.777(3) .
S4 O16 1.448(4) .
S4 O14 1.450(5) .
S4 O15 1.457(4) .
S4 C21 1.781(3) .
C1 C6 1.4023 .
C1 C2 1.4145 .
C1 C25 1.518(6) .
C2 C3 1.3892 .
C2 H2 0.9300 .
C3 C4 1.3801 .
C4 C5 1.3895 .
C4 H4 0.9300 .
C5 C6 1.4151 .
C5 C26 1.508(6) .
C6 O1 1.365(4) .
C7 C12 1.3871 .
C7 C8 1.3986 .
C7 C26 1.529(7) .
C8 C9 1.3999 .
C8 H8 0.9300 .
C9 C10 1.3791 .
C10 C11 1.3896 .
C10 H10 0.9300 .
C11 C12 1.4139 .
C11 C27 1.516(5) .
C12 O2 1.358(5) .
C13 C14 1.3797 .
C13 C18 1.4024 .
C13 C27 1.507(5) .
C14 C15 1.3892 .
C14 H14 0.9300 .
C15 C16 1.3876 .
C16 C17 1.4101 .
C16 H16 0.9300 .
C17 C18 1.3901 .
C17 C28 1.523(5) .
C18 O3 1.362(4) .
C19 C20 1.3924 .
C19 C24 1.3999 .
C19 C28 1.518(5) .
C20 C21 1.3871 .
C20 H20 0.9300 .
C21 C22 1.3944 .
C22 C23 1.3888 .
C22 H22 0.9300 .
C23 C24 1.4068 .
C23 C25 1.507(6) .
C24 O4 1.352(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N1 1.353(7) .
C29 C30 1.387(8) .
C29 H29 0.9300 .
C30 C31 1.366(8) .
C30 H30 0.9300 .
C31 C32 1.382(8) .
C31 H31 0.9300 .
C32 C33 1.384(7) .
C32 H32 0.9300 .
C33 N1 1.364(6) .
C33 C34 1.469(7) .
C34 N2 1.359(6) .
C34 C35 1.385(7) .
C35 C36 1.371(8) .
C35 H35 0.9300 .
C36 C37 1.372(8) .
C36 H36 0.9300 .
C37 C38 1.383(7) .
C37 H37 0.9300 .
C38 N2 1.355(6) .
C38 C39 1.469(7) .
C39 N3 1.367(6) .
C39 C40 1.382(7) .
C40 C41 1.374(8) .
C40 H40 0.9300 .
C41 C42 1.376(8) .
C41 H41 0.9300 .
C42 C43 1.364(8) .
C42 H42 0.9300 .
C43 N3 1.337(7) .
C43 H43 0.9300 .
C44 N4 1.350(7) .
C44 C45 1.369(8) .
C44 H44 0.9300 .
C45 C46 1.380(8) .
C45 H45 0.9300 .
C46 C47 1.377(8) .
C46 H46 0.9300 .
C47 C48 1.379(7) .
C47 H47 0.9300 .
C48 N4 1.372(6) .
C48 C49 1.467(7) .
C49 N5 1.357(6) .
C49 C50 1.381(7) .
C50 C51 1.383(8) .
C50 H50 0.9300 .
C51 C52 1.375(9) .
C51 H51 0.9300 .
C52 C53 1.389(7) .
C52 H52 0.9300 .
C53 N5 1.358(6) .
C53 C54 1.473(7) .
C54 N6 1.358(7) .
C54 C55 1.379(8) .
C55 C56 1.380(9) .
C55 H55 0.9300 .
C56 C57 1.376(10) .
C56 H56 0.9300 .
C57 C58 1.380(9) .
C57 H57 0.9300 .
C58 N6 1.336(7) .
C58 H58 0.9300 .
C59 N7 1.335(7) .
C59 C60 1.368(8) .
C59 H59 0.9300 .
C60 C61 1.367(9) .
C60 H60 0.9300 .
C61 C62 1.373(9) .
C61 H61 0.9300 .
C62 C63 1.383(8) .
C62 H62 0.9300 .
C63 N7 1.362(7) .
C63 C64 1.459(8) .
C64 N8 1.360(7) .
C64 C65 1.374(8) .
C65 C66 1.379(9) .
C65 H65 0.9300 .
C66 C67 1.386(9) .
C66 H66 0.9300 .
C67 C68 1.376(8) .
C67 H67 0.9300 .
C68 N8 1.358(7) .
C68 C69 1.461(8) .
C69 N9 1.363(6) .
C69 C70 1.386(7) .
C70 C71 1.373(8) .
C70 H70 0.9300 .
C71 C72 1.370(8) .
C71 H71 0.9300 .
C72 C73 1.379(8) .
C72 H72 0.9300 .
C73 N9 1.346(7) .
C73 H73 0.9300 .
C74 N10 1.356(7) .
C74 C75 1.367(12) .
C74 H74 0.9300 .
C75 C76 1.369(14) .
C75 H75 0.9300 .
C76 C77 1.376(10) .
C76 H76 0.9300 .
C77 C78 1.392(8) .
C77 H77 0.9300 .
C78 N10 1.339(8) .
C78 C79 1.468(7) .
C79 N11 1.364(6) .
C79 C80 1.382(7) .
C80 C81 1.383(8) .
C80 H80 0.9300 .
C81 C82 1.376(7) .
C81 H81 0.9300 .
C82 C83 1.385(7) .
C82 H82 0.9300 .
C83 N11 1.362(6) .
C83 C84 1.463(7) .
C84 N12 1.351(6) .
C84 C85 1.387(7) .
C85 C86 1.371(8) .
C85 H85 0.9300 .
C86 C87 1.388(8) .
C86 H86 0.9300 .
C87 C88 1.366(8) .
C87 H87 0.9300 .
C88 N12 1.347(6) .
C88 H88 0.9300 .
N1 O19 1.321(5) .
N2 O18 1.330(5) .
N3 O17 1.348(5) .
N4 O20 1.318(5) .
N5 O21 1.336(5) .
N6 O22 1.347(5) .
N7 O23 1.344(5) .
N8 O24 1.338(5) .
N9 O25 1.328(5) .
N10 O26 1.341(6) .
N11 O27 1.331(5) .
N12 O28 1.345(5) .
O15 Na 2.717(5) 1_545
O49 O50 1.046(14) 1_455
O50 O49 1.046(14) 1_655
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.8 . . . .
C25 C1 C2 C3 -177.2(4) . . . .
C1 C2 C3 C4 1.5 . . . .
C1 C2 C3 S1 -179.2(3) . . . .
O6 S1 C3 C4 -171.1(3) . . . .
O5 S1 C3 C4 -49.6(3) . . . .
O7 S1 C3 C4 69.6(3) . . . .
O6 S1 C3 C2 9.6(3) . . . .
O5 S1 C3 C2 131.1(3) . . . .
O7 S1 C3 C2 -109.7(3) . . . .
C2 C3 C4 C5 -2.1 . . . .
S1 C3 C4 C5 178.6(2) . . . .
C3 C4 C5 C6 0.4 . . . .
C3 C4 C5 C26 179.5(4) . . . .
C2 C1 C6 O1 176.6(4) . . . .
C25 C1 C6 O1 -5.6(4) . . . .
C2 C1 C6 C5 -2.5 . . . .
C25 C1 C6 C5 175.4(4) . . . .
C4 C5 C6 O1 -177.1(3) . . . .
C26 C5 C6 O1 3.8(4) . . . .
C4 C5 C6 C1 1.9 . . . .
C26 C5 C6 C1 -177.2(4) . . . .
C12 C7 C8 C9 1.7 . . . .
C26 C7 C8 C9 -174.5(4) . . . .
C7 C8 C9 C10 -0.3 . . . .
C7 C8 C9 S2 177.9(3) . . . .
O8 S2 C9 C10 -141.0(3) . . . .
O9 S2 C9 C10 98.0(3) . . . .
O10 S2 C9 C10 -20.4(3) . . . .
O8 S2 C9 C8 40.8(3) . . . .
O9 S2 C9 C8 -80.2(3) . . . .
O10 S2 C9 C8 161.4(3) . . . .
C8 C9 C10 C11 -0.5 . . . .
S2 C9 C10 C11 -178.7(3) . . . .
C9 C10 C11 C12 0.0 . . . .
C9 C10 C11 C27 -179.7(3) . . . .
C8 C7 C12 O2 176.7(3) . . . .
C26 C7 C12 O2 -7.1(4) . . . .
C8 C7 C12 C11 -2.3 . . . .
C26 C7 C12 C11 173.9(4) . . . .
C10 C11 C12 O2 -177.5(4) . . . .
C27 C11 C12 O2 2.2(4) . . . .
C10 C11 C12 C7 1.5 . . . .
C27 C11 C12 C7 -178.8(4) . . . .
C18 C13 C14 C15 -0.4 . . . .
C27 C13 C14 C15 175.9(3) . . . .
C13 C14 C15 C16 2.2 . . . .
C13 C14 C15 S3 -173.2(2) . . . .
O13 S3 C15 C16 2.2(3) . . . .
O11 S3 C15 C16 124.1(3) . . . .
O12 S3 C15 C16 -117.3(2) . . . .
O13 S3 C15 C14 177.6(3) . . . .
O11 S3 C15 C14 -60.6(3) . . . .
O12 S3 C15 C14 58.0(3) . . . .
C14 C15 C16 C17 -2.6 . . . .
S3 C15 C16 C17 172.6(3) . . . .
C15 C16 C17 C18 1.2 . . . .
C15 C16 C17 C28 -177.0(3) . . . .
C16 C17 C18 O3 -176.4(3) . . . .
C28 C17 C18 O3 1.8(4) . . . .
C16 C17 C18 C13 0.7 . . . .
C28 C17 C18 C13 178.9(3) . . . .
C14 C13 C18 O3 176.0(3) . . . .
C27 C13 C18 O3 -0.1(4) . . . .
C14 C13 C18 C17 -1.1 . . . .
C27 C13 C18 C17 -177.3(3) . . . .
C24 C19 C20 C21 -2.4 . . . .
C28 C19 C20 C21 178.0(3) . . . .
C19 C20 C21 C22 2.7 . . . .
C19 C20 C21 S4 -179.4(2) . . . .
O16 S4 C21 C20 -98.9(3) . . . .
O14 S4 C21 C20 20.7(3) . . . .
O15 S4 C21 C20 141.6(2) . . . .
O16 S4 C21 C22 79.0(3) . . . .
O14 S4 C21 C22 -161.4(2) . . . .
O15 S4 C21 C22 -40.5(3) . . . .
C20 C21 C22 C23 0.0 . . . .
S4 C21 C22 C23 -177.9(3) . . . .
C21 C22 C23 C24 -2.7 . . . .
C21 C22 C23 C25 176.4(4) . . . .
C20 C19 C24 O4 179.5(3) . . . .
C28 C19 C24 O4 -1.0(4) . . . .
C20 C19 C24 C23 -0.3 . . . .
C28 C19 C24 C23 179.2(3) . . . .
C22 C23 C24 O4 -176.9(3) . . . .
C25 C23 C24 O4 4.0(4) . . . .
C22 C23 C24 C19 2.9 . . . .
C25 C23 C24 C19 -176.2(4) . . . .
C22 C23 C25 C1 -94.8(5) . . . .
C24 C23 C25 C1 84.3(5) . . . .
C6 C1 C25 C23 -91.6(5) . . . .
C2 C1 C25 C23 86.3(5) . . . .
C4 C5 C26 C7 -83.4(4) . . . .
C6 C5 C26 C7 95.7(4) . . . .
C12 C7 C26 C5 -89.5(4) . . . .
C8 C7 C26 C5 86.7(4) . . . .
C14 C13 C27 C11 103.3(4) . . . .
C18 C13 C27 C11 -80.5(4) . . . .
C10 C11 C27 C13 -88.9(4) . . . .
C12 C11 C27 C13 91.4(4) . . . .
C20 C19 C28 C17 89.9(4) . . . .
C24 C19 C28 C17 -89.6(4) . . . .
C18 C17 C28 C19 80.8(4) . . . .
C16 C17 C28 C19 -101.0(4) . . . .
N1 C29 C30 C31 0.9(8) . . . .
C29 C30 C31 C32 -2.2(7) . . . .
C30 C31 C32 C33 0.8(7) . . . .
C31 C32 C33 N1 1.9(7) . . . .
C31 C32 C33 C34 -180.0(4) . . . .
N1 C33 C34 N2 -60.8(6) . . . .
C32 C33 C34 N2 121.0(5) . . . .
N1 C33 C34 C35 121.0(5) . . . .
C32 C33 C34 C35 -57.2(7) . . . .
N2 C34 C35 C36 3.2(8) . . . .
C33 C34 C35 C36 -178.7(5) . . . .
C34 C35 C36 C37 2.6(9) . . . .
C35 C36 C37 C38 -3.7(9) . . . .
C36 C37 C38 N2 -0.9(8) . . . .
C36 C37 C38 C39 -179.4(5) . . . .
N2 C38 C39 N3 58.7(6) . . . .
C37 C38 C39 N3 -122.8(5) . . . .
N2 C38 C39 C40 -124.8(5) . . . .
C37 C38 C39 C40 53.7(7) . . . .
N3 C39 C40 C41 -1.5(7) . . . .
C38 C39 C40 C41 -178.0(5) . . . .
C39 C40 C41 C42 0.3(8) . . . .
C40 C41 C42 C43 0.8(9) . . . .
C41 C42 C43 N3 -0.7(9) . . . .
N4 C44 C45 C46 0.2(8) . . . .
C44 C45 C46 C47 0.4(8) . . . .
C45 C46 C47 C48 -1.5(8) . . . .
C46 C47 C48 N4 2.0(7) . . . .
C46 C47 C48 C49 179.4(5) . . . .
N4 C48 C49 N5 -60.6(6) . . . .
C47 C48 C49 N5 121.9(5) . . . .
N4 C48 C49 C50 122.3(5) . . . .
C47 C48 C49 C50 -55.3(7) . . . .
N5 C49 C50 C51 3.0(8) . . . .
C48 C49 C50 C51 -179.9(5) . . . .
C49 C50 C51 C52 3.2(9) . . . .
C50 C51 C52 C53 -3.6(9) . . . .
C51 C52 C53 N5 -2.2(8) . . . .
C51 C52 C53 C54 177.4(5) . . . .
N5 C53 C54 N6 55.9(7) . . . .
C52 C53 C54 N6 -123.7(6) . . . .
N5 C53 C54 C55 -129.2(6) . . . .
C52 C53 C54 C55 51.3(8) . . . .
N6 C54 C55 C56 -0.8(8) . . . .
C53 C54 C55 C56 -175.8(5) . . . .
C54 C55 C56 C57 0.4(9) . . . .
C55 C56 C57 C58 -0.1(9) . . . .
C56 C57 C58 N6 0.2(8) . . . .
N7 C59 C60 C61 -0.8(9) . . . .
C59 C60 C61 C62 1.3(10) . . . .
C60 C61 C62 C63 -0.1(10) . . . .
C61 C62 C63 N7 -1.5(9) . . . .
C61 C62 C63 C64 -176.7(6) . . . .
N7 C63 C64 N8 58.1(7) . . . .
C62 C63 C64 N8 -126.6(6) . . . .
N7 C63 C64 C65 -124.3(6) . . . .
C62 C63 C64 C65 51.0(9) . . . .
N8 C64 C65 C66 -4.2(9) . . . .
C63 C64 C65 C66 178.2(6) . . . .
C64 C65 C66 C67 0.4(11) . . . .
C65 C66 C67 C68 0.8(10) . . . .
C66 C67 C68 N8 1.8(8) . . . .
C66 C67 C68 C69 -177.7(6) . . . .
N8 C68 C69 N9 -63.2(6) . . . .
C67 C68 C69 N9 116.3(6) . . . .
N8 C68 C69 C70 121.7(5) . . . .
C67 C68 C69 C70 -58.9(7) . . . .
N9 C69 C70 C71 0.3(7) . . . .
C68 C69 C70 C71 175.3(5) . . . .
C69 C70 C71 C72 0.5(8) . . . .
C70 C71 C72 C73 -0.5(8) . . . .
C71 C72 C73 N9 -0.4(8) . . . .
N10 C74 C75 C76 -0.6(13) . . . .
C74 C75 C76 C77 -0.2(15) . . . .
C75 C76 C77 C78 -0.8(13) . . . .
C76 C77 C78 N10 2.7(11) . . . .
C76 C77 C78 C79 178.4(7) . . . .
N10 C78 C79 N11 -59.7(7) . . . .
C77 C78 C79 N11 124.5(6) . . . .
N10 C78 C79 C80 122.4(6) . . . .
C77 C78 C79 C80 -53.4(9) . . . .
N11 C79 C80 C81 3.1(8) . . . .
C78 C79 C80 C81 -179.1(5) . . . .
C79 C80 C81 C82 2.4(8) . . . .
C80 C81 C82 C83 -2.9(8) . . . .
C81 C82 C83 N11 -2.1(7) . . . .
C81 C82 C83 C84 179.4(5) . . . .
N11 C83 C84 N12 58.0(6) . . . .
C82 C83 C84 N12 -123.5(5) . . . .
N11 C83 C84 C85 -124.4(5) . . . .
C82 C83 C84 C85 54.2(7) . . . .
N12 C84 C85 C86 -0.2(7) . . . .
C83 C84 C85 C86 -177.8(5) . . . .
C84 C85 C86 C87 -0.8(8) . . . .
C85 C86 C87 C88 1.2(8) . . . .
C86 C87 C88 N12 -0.6(8) . . . .
C30 C29 N1 O19 -176.9(4) . . . .
C30 C29 N1 C33 1.8(7) . . . .
C32 C33 N1 O19 175.5(4) . . . .
C34 C33 N1 O19 -2.8(6) . . . .
C32 C33 N1 C29 -3.2(6) . . . .
C34 C33 N1 C29 178.5(4) . . . .
C37 C38 N2 O18 -171.5(4) . . . .
C39 C38 N2 O18 7.1(6) . . . .
C37 C38 N2 C34 6.8(7) . . . .
C39 C38 N2 C34 -174.7(4) . . . .
C35 C34 N2 O18 170.4(4) . . . .
C33 C34 N2 O18 -7.9(6) . . . .
C35 C34 N2 C38 -7.9(7) . . . .
C33 C34 N2 C38 173.8(4) . . . .
C42 C43 N3 O17 178.4(5) . . . .
C42 C43 N3 C39 -0.4(8) . . . .
C40 C39 N3 C43 1.5(7) . . . .
C38 C39 N3 C43 178.2(5) . . . .
C40 C39 N3 O17 -177.3(4) . . . .
C38 C39 N3 O17 -0.6(6) . . . .
C45 C44 N4 O20 -179.8(4) . . . .
C45 C44 N4 C48 0.3(7) . . . .
C47 C48 N4 O20 178.7(4) . . . .
C49 C48 N4 O20 1.1(6) . . . .
C47 C48 N4 C44 -1.4(7) . . . .
C49 C48 N4 C44 -179.0(4) . . . .
C50 C49 N5 O21 168.6(4) . . . .
C48 C49 N5 O21 -8.7(7) . . . .
C50 C49 N5 C53 -9.1(7) . . . .
C48 C49 N5 C53 173.6(5) . . . .
C52 C53 N5 O21 -169.0(4) . . . .
C54 C53 N5 O21 11.4(7) . . . .
C52 C53 N5 C49 8.7(7) . . . .
C54 C53 N5 C49 -170.9(5) . . . .
C57 C58 N6 O22 176.2(5) . . . .
C57 C58 N6 C54 -0.6(8) . . . .
C55 C54 N6 C58 1.0(7) . . . .
C53 C54 N6 C58 176.2(5) . . . .
C55 C54 N6 O22 -175.9(4) . . . .
C53 C54 N6 O22 -0.6(7) . . . .
C60 C59 N7 O23 176.5(5) . . . .
C60 C59 N7 C63 -0.8(8) . . . .
C62 C63 N7 C59 2.0(8) . . . .
C64 C63 N7 C59 177.4(5) . . . .
C62 C63 N7 O23 -175.3(5) . . . .
C64 C63 N7 O23 0.2(7) . . . .
C67 C68 N8 O24 172.0(4) . . . .
C69 C68 N8 O24 -8.6(6) . . . .
C67 C68 N8 C64 -5.8(7) . . . .
C69 C68 N8 C64 173.7(4) . . . .
C65 C64 N8 O24 -170.8(5) . . . .
C63 C64 N8 O24 6.9(7) . . . .
C65 C64 N8 C68 7.0(8) . . . .
C63 C64 N8 C68 -175.3(5) . . . .
C72 C73 N9 O25 -178.1(4) . . . .
C72 C73 N9 C69 1.3(7) . . . .
C70 C69 N9 O25 178.2(4) . . . .
C68 C69 N9 O25 2.8(6) . . . .
C70 C69 N9 C73 -1.2(7) . . . .
C68 C69 N9 C73 -176.6(5) . . . .
C77 C78 N10 O26 174.0(5) . . . .
C79 C78 N10 O26 -1.9(8) . . . .
C77 C78 N10 C74 -3.6(9) . . . .
C79 C78 N10 C74 -179.5(5) . . . .
C75 C74 N10 C78 2.6(10) . . . .
C75 C74 N10 O26 -175.1(7) . . . .
C82 C83 N11 O27 -170.2(4) . . . .
C84 C83 N11 O27 8.4(6) . . . .
C82 C83 N11 C79 7.9(7) . . . .
C84 C83 N11 C79 -173.5(4) . . . .
C80 C79 N11 O27 169.7(4) . . . .
C78 C79 N11 O27 -8.2(7) . . . .
C80 C79 N11 C83 -8.4(7) . . . .
C78 C79 N11 C83 173.7(5) . . . .
C87 C88 N12 O28 178.4(4) . . . .
C87 C88 N12 C84 -0.4(7) . . . .
C85 C84 N12 O28 -178.0(4) . . . .
C83 C84 N12 O28 -0.3(6) . . . .
C85 C84 N12 C88 0.8(7) . . . .
C83 C84 N12 C88 178.5(4) . . . .
O8 S2 O10 Na -141.8(4) . . . .
O9 S2 O10 Na -15.9(5) . . . .
C9 S2 O10 Na 99.4(4) . . . .
O40 Na O10 S2 -36.6(5) . . . .
O15 Na O10 S2 -159.4(4) 1_565 . . .
O47 Na O10 S2 33.0(4) . . . .
O39 Na O10 S2 122.2(4) . . . .
O16 S4 O15 Na 19.3(6) . . . 1_545
O14 S4 O15 Na -108.2(5) . . . 1_545
C21 S4 O15 Na 135.8(4) . . . 1_545
C43 N3 O17 Cu1 97.4(4) . . . .
C39 N3 O17 Cu1 -83.7(4) . . . .
O22 Cu1 O17 N3 -129.2(3) . . . .
O21 Cu1 O17 N3 -79(3) . . . .
O18 Cu1 O17 N3 52.9(3) . . . .
O20 Cu1 O17 N3 -34.2(3) . . . .
O19 Cu1 O17 N3 134.3(3) . . . .
C38 N2 O18 Cu1 -85.1(4) . . . .
C34 N2 O18 Cu1 96.6(4) . . . .
O17 Cu1 O18 N2 44.9(3) . . . .
O22 Cu1 O18 N2 -6(3) . . . .
O21 Cu1 O18 N2 -137.1(3) . . . .
O20 Cu1 O18 N2 140.1(3) . . . .
O19 Cu1 O18 N2 -52.3(3) . . . .
C29 N1 O19 Cu1 -98.2(4) . . . .
C33 N1 O19 Cu1 83.0(4) . . . .
O17 Cu1 O19 N1 -136.0(3) . . . .
O22 Cu1 O19 N1 133.6(3) . . . .
O21 Cu1 O19 N1 45.5(3) . . . .
O18 Cu1 O19 N1 -48.4(3) . . . .
O20 Cu1 O19 N1 0.2(6) . . . .
C44 N4 O20 Cu1 -100.6(4) . . . .
C48 N4 O20 Cu1 79.3(4) . . . .
O17 Cu1 O20 N4 134.7(3) . . . .
O22 Cu1 O20 N4 -135.2(3) . . . .
O21 Cu1 O20 N4 -47.2(3) . . . .
O18 Cu1 O20 N4 46.3(3) . . . .
O19 Cu1 O20 N4 -1.7(6) . . . .
C49 N5 O21 Cu1 95.5(4) . . . .
C53 N5 O21 Cu1 -86.7(4) . . . .
O17 Cu1 O21 N5 -7(3) . . . .
O22 Cu1 O21 N5 43.2(3) . . . .
O18 Cu1 O21 N5 -138.9(3) . . . .
O20 Cu1 O21 N5 -52.0(3) . . . .
O19 Cu1 O21 N5 139.8(3) . . . .
C58 N6 O22 Cu1 99.0(4) . . . .
C54 N6 O22 Cu1 -84.0(4) . . . .
O17 Cu1 O22 N6 -127.2(3) . . . .
O21 Cu1 O22 N6 54.9(3) . . . .
O18 Cu1 O22 N6 -76(3) . . . .
O20 Cu1 O22 N6 137.7(3) . . . .
O19 Cu1 O22 N6 -30.3(3) . . . .
C59 N7 O23 Cu2 100.3(4) . . . .
C63 N7 O23 Cu2 -82.4(5) . . . .
O28 Cu2 O23 N7 -134.9(3) . . . .
O24 Cu2 O23 N7 50.3(3) . . . .
O27 Cu2 O23 N7 -42.5(15) . . . .
O26 Cu2 O23 N7 -37.0(3) . . . .
O25 Cu2 O23 N7 132.4(3) . . . .
C68 N8 O24 Cu2 96.1(4) . . . .
C64 N8 O24 Cu2 -86.0(4) . . . .
O28 Cu2 O24 N8 -47.0(17) . . . .
O23 Cu2 O24 N8 46.9(3) . . . .
O27 Cu2 O24 N8 -138.7(3) . . . .
O26 Cu2 O24 N8 140.2(3) . . . .
O25 Cu2 O24 N8 -51.2(3) . . . .
C73 N9 O25 Cu2 -102.2(4) . . . .
C69 N9 O25 Cu2 78.4(4) . . . .
O28 Cu2 O25 N9 132.2(3) . . . .
O24 Cu2 O25 N9 -48.2(3) . . . .
O23 Cu2 O25 N9 -135.9(3) . . . .
O27 Cu2 O25 N9 43.6(3) . . . .
O26 Cu2 O25 N9 0.0(7) . . . .
C78 N10 O26 Cu2 81.5(5) . . . .
C74 N10 O26 Cu2 -100.8(5) . . . .
O28 Cu2 O26 N10 -133.4(3) . . . .
O24 Cu2 O26 N10 46.0(3) . . . .
O23 Cu2 O26 N10 134.6(3) . . . .
O27 Cu2 O26 N10 -45.9(3) . . . .
O25 Cu2 O26 N10 -1.7(7) . . . .
C83 N11 O27 Cu2 -85.1(4) . . . .
C79 N11 O27 Cu2 96.7(4) . . . .
O28 Cu2 O27 N11 44.6(3) . . . .
O24 Cu2 O27 N11 -140.6(3) . . . .
O23 Cu2 O27 N11 -48.0(15) . . . .
O26 Cu2 O27 N11 -53.5(3) . . . .
O25 Cu2 O27 N11 137.2(3) . . . .
C88 N12 O28 Cu2 96.9(4) . . . .
C84 N12 O28 Cu2 -84.2(4) . . . .
O24 Cu2 O28 N12 -39.1(17) . . . .
O23 Cu2 O28 N12 -132.9(3) . . . .
O27 Cu2 O28 N12 52.6(3) . . . .
O26 Cu2 O28 N12 133.6(3) . . . .
O25 Cu2 O28 N12 -34.9(3) . . . .
