#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:53:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178922 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/51/4115170.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_4115170
loop_
_publ_author_name
'Takashi Kajiwara'
'Noriyoshi Kon'
'Shuichi Yokozawa'
'Tasuku Ito'
'Nobuhiko Iki'
'Sotaro Miyano'
_publ_section_title
;
 Synthesis, Structure, and Ferromagnetic Behavior of Decacopper(II)
 Cluster Complex Supported by Hexaanionic p-tert-Butylthiacalix[6]arene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11274
_journal_page_last               11275
_journal_paper_doi               10.1021/ja0273391
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C146 H206 Cu10 N8 O33 S12'
_chemical_formula_weight         3621.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.659(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.043(3)
_cell_length_b                   17.1273(18)
_cell_length_c                   35.197(4)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.53
_cell_volume                     17949(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97: a new tool for crystal structure determination and refinement, 
Altomare, A.; Burla, M. C.; Camalli, M.; Cascarano, G.; Giacovazzo, C.; 
Guagliardi, A.; Moliterni, A. G. G.; Polidori, G.; Spagna, R.   
J. Appl. Cryst. 1998, 32, 115. (Sheldrick, 1990)' 
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            57629
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prism
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         20437
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          2.065
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                12441
_reflns_number_total             20437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273391_s2.cif
_cod_data_source_block           decacopper(II)
_cod_original_cell_volume        17950(3)
_cod_database_code               4115170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.544568(12) 0.95714(2) 0.356345(10) 0.02690(9) Uani 1 1 d . C .
Cu2 Cu 0.536360(12) 0.84250(2) 0.282050(10) 0.03080(9) Uani 1 1 d . . .
Cu3 Cu 0.613960(15) 0.95783(2) 0.291893(11) 0.03926(11) Uani 1 1 d . . .
Cu4 Cu 0.544454(12) 1.08976(2) 0.288036(10) 0.03333(10) Uani 1 1 d . . .
Cu5 Cu 0.462762(12) 0.97080(2) 0.279919(9) 0.03034(9) Uani 1 1 d . . .
S1 S 0.51178(3) 0.88761(5) 0.41314(2) 0.03116(18) Uani 1 1 d . C .
S2 S 0.55397(3) 0.69409(5) 0.29934(2) 0.0394(2) Uani 1 1 d . . .
S3 S 0.68822(3) 0.91176(6) 0.31659(3) 0.0488(2) Uani 1 1 d . C .
S4 S 0.59788(3) 1.02611(5) 0.43085(2) 0.03216(19) Uani 1 1 d . . .
S5 S 0.53256(3) 1.21839(5) 0.31052(2) 0.0375(2) Uani 1 1 d . C .
S6 S 0.38779(3) 1.02234(5) 0.30387(2) 0.03405(19) Uani 1 1 d . C .
O1 O 0.54128(7) 0.84575(11) 0.33829(5) 0.0302(5) Uani 1 1 d . . .
O2 O 0.60125(7) 0.84575(12) 0.28405(6) 0.0322(5) Uani 1 1 d . . .
O3 O 0.60903(7) 0.94982(12) 0.35380(5) 0.0325(5) Uani 1 1 d . C .
O4 O 0.54491(7) 1.07013(12) 0.35204(6) 0.0331(5) Uani 1 1 d . C .
O5 O 0.47748(7) 1.08334(12) 0.28368(5) 0.0298(5) Uani 1 1 d . C .
O6 O 0.47839(6) 0.96371(11) 0.33722(5) 0.0282(5) Uani 1 1 d . C .
C1 C 0.53120(9) 0.78371(17) 0.35836(8) 0.0294(7) Uani 1 1 d . C .
C2 C 0.51690(10) 0.79193(17) 0.39432(8) 0.0327(8) Uani 1 1 d . . .
C3 C 0.50901(12) 0.7278(2) 0.41613(10) 0.0478(10) Uani 1 1 d . . .
H1 H 0.4994 0.7356 0.4405 0.057 Uiso 1 1 calc R . .
C4 C 0.51471(14) 0.6529(2) 0.40355(12) 0.0640(12) Uani 1 1 d . . .
C5 C 0.52747(13) 0.6447(2) 0.36708(11) 0.0529(10) Uani 1 1 d . C .
H2 H 0.5306 0.5937 0.3572 0.063 Uiso 1 1 calc R . .
C6 C 0.53563(10) 0.70787(18) 0.34499(9) 0.0366(8) Uani 1 1 d . C .
C7 C 0.5102(2) 0.5804(3) 0.43036(15) 0.108(2) Uani 1 1 d . . .
C8 C 0.4712(3) 0.5946(4) 0.4533(2) 0.240(3) Uani 1 1 d . . .
H3 H 0.4696 0.5517 0.4715 0.359 Uiso 1 1 calc R C .
H4 H 0.4431 0.5974 0.4358 0.359 Uiso 1 1 calc R . .
H5 H 0.4760 0.6439 0.4674 0.359 Uiso 1 1 calc R . .
C9 C 0.5039(2) 0.5051(3) 0.4071(2) 0.143(3) Uani 1 1 d . . .
H6 H 0.5307 0.4952 0.3948 0.215 Uiso 1 1 calc R C .
H7 H 0.4777 0.5102 0.3875 0.215 Uiso 1 1 calc R . .
H8 H 0.4993 0.4615 0.4242 0.215 Uiso 1 1 calc R . .
C10 C 0.5541(3) 0.5745(4) 0.45691(19) 0.199(4) Uani 1 1 d . . .
H9 H 0.5544 0.6132 0.4774 0.298 Uiso 1 1 calc R C .
H10 H 0.5792 0.5844 0.4424 0.298 Uiso 1 1 calc R . .
H11 H 0.5570 0.5220 0.4681 0.298 Uiso 1 1 calc R . .
C11 C 0.62680(10) 0.79414(18) 0.30512(8) 0.0330(8) Uani 1 1 d . . .
C12 C 0.61155(10) 0.71969(19) 0.31250(9) 0.0388(8) Uani 1 1 d . . .
C13 C 0.64072(12) 0.6654(2) 0.33225(12) 0.0567(11) Uani 1 1 d . . .
H12 H 0.6299 0.6144 0.3362 0.068 Uiso 1 1 calc R C .
C14 C 0.68526(13) 0.6833(3) 0.34635(13) 0.0669(13) Uani 1 1 d . . .
C15 C 0.69872(12) 0.7580(3) 0.34003(11) 0.0584(12) Uani 1 1 d . . .
H13 H 0.7287 0.7726 0.3492 0.070 Uiso 1 1 calc R C .
C16 C 0.67025(11) 0.8134(2) 0.32072(9) 0.0393(8) Uani 1 1 d . C .
C17 C 0.71698(17) 0.6242(4) 0.36587(18) 0.108(2) Uani 1 1 d . . .
C18 C 0.75663(19) 0.6146(4) 0.3452(2) 0.156(3) Uani 1 1 d . . .
H14 H 0.7803 0.5863 0.3615 0.234 Uiso 1 1 calc R . .
H15 H 0.7679 0.6661 0.3389 0.234 Uiso 1 1 calc R . .
H16 H 0.7479 0.5851 0.3215 0.234 Uiso 1 1 calc R . .
C19 C 0.7405(3) 0.6528(6) 0.4013(3) 0.247(5) Uani 1 1 d . . .
H17 H 0.7188 0.6713 0.4177 0.371 Uiso 1 1 calc R . .
H18 H 0.7602 0.6959 0.3961 0.371 Uiso 1 1 calc R . .
H19 H 0.7586 0.6106 0.4144 0.371 Uiso 1 1 calc R . .
C20 C 0.6967(2) 0.5588(4) 0.3780(3) 0.341(5) Uani 1 1 d . . .
H20 H 0.6709 0.5741 0.3906 0.511 Uiso 1 1 calc R . .
H21 H 0.7183 0.5300 0.3962 0.511 Uiso 1 1 calc R . .
H22 H 0.6866 0.5255 0.3559 0.511 Uiso 1 1 calc R . .
C21 C 0.64588(10) 0.96396(18) 0.37636(9) 0.0339(8) Uani 1 1 d . . .
C22 C 0.68745(11) 0.9490(2) 0.36331(10) 0.0468(10) Uani 1 1 d . C .
C23 C 0.72769(13) 0.9642(3) 0.38585(12) 0.0771(14) Uani 1 1 d . . .
H23 H 0.7549 0.9520 0.3761 0.093 Uiso 1 1 calc R C .
C24 C 0.73006(13) 0.9965(3) 0.42204(12) 0.0793(15) Uani 1 1 d . . .
C25 C 0.68933(12) 1.0137(3) 0.43475(11) 0.0606(12) Uani 1 1 d . . .
H24 H 0.6897 1.0373 0.4592 0.073 Uiso 1 1 calc R C .
C26 C 0.64810(10) 0.99773(19) 0.41320(9) 0.0356(8) Uani 1 1 d . . .
C27 C 0.77561(17) 1.0198(4) 0.44601(15) 0.119(2) Uani 1 1 d . . .
C28 C 0.81441(18) 0.9895(5) 0.4310(2) 0.202(4) Uani 1 1 d . . .
H25 H 0.8416 1.0045 0.4479 0.302 Uiso 1 1 calc R . .
H26 H 0.8156 1.0109 0.4053 0.302 Uiso 1 1 calc R . .
H27 H 0.8124 0.9324 0.4295 0.302 Uiso 1 1 calc R . .
C29 C 0.77439(18) 0.9972(4) 0.48743(15) 0.116(2) Uani 1 1 d . . .
H28 H 0.7718 0.9404 0.4894 0.174 Uiso 1 1 calc R . .
H29 H 0.7485 1.0220 0.4967 0.174 Uiso 1 1 calc R . .
H30 H 0.8021 1.0146 0.5030 0.174 Uiso 1 1 calc R . .
C30 C 0.7790(2) 1.1146(4) 0.4461(2) 0.147(3) Uani 1 1 d . . .
H31 H 0.8045 1.1311 0.4647 0.220 Uiso 1 1 calc R . .
H32 H 0.7512 1.1369 0.4531 0.220 Uiso 1 1 calc R . .
H33 H 0.7835 1.1328 0.4205 0.220 Uiso 1 1 calc R . .
C31 C 0.56552(10) 1.12763(17) 0.37251(8) 0.0298(7) Uani 1 1 d . . .
C32 C 0.59068(10) 1.11971(17) 0.40892(8) 0.0313(7) Uani 1 1 d . C .
C33 C 0.61074(11) 1.1828(2) 0.42801(9) 0.0409(9) Uani 1 1 d . . .
H34 H 0.6270 1.1752 0.4528 0.049 Uiso 1 1 calc R C .
C34 C 0.60815(12) 1.2591(2) 0.41230(10) 0.0453(9) Uani 1 1 d . C .
C35 C 0.58354(12) 1.26779(19) 0.37684(10) 0.0433(9) Uani 1 1 d . . .
H35 H 0.5806 1.3180 0.3653 0.052 Uiso 1 1 calc R C .
C36 C 0.56276(10) 1.20334(19) 0.35761(9) 0.0352(8) Uani 1 1 d . C .
C37 C 0.63156(16) 1.3271(2) 0.43566(12) 0.0667(13) Uani 1 1 d . . .
C38 C 0.67940(17) 1.3035(3) 0.45172(18) 0.108(2) Uani 1 1 d . C .
H36 H 0.6953 1.2854 0.4308 0.162 Uiso 1 1 calc R . .
H37 H 0.6784 1.2613 0.4704 0.162 Uiso 1 1 calc R . .
H38 H 0.6952 1.3485 0.4643 0.162 Uiso 1 1 calc R . .
C39 C 0.60568(18) 1.3462(3) 0.46923(13) 0.0840(16) Uani 1 1 d . C .
H39 H 0.6166 1.3957 0.4810 0.126 Uiso 1 1 calc R . .
H40 H 0.6103 1.3044 0.4883 0.126 Uiso 1 1 calc R . .
H41 H 0.5736 1.3508 0.4598 0.126 Uiso 1 1 calc R . .
C40 C 0.6347(2) 1.3977(3) 0.41132(16) 0.118(2) Uani 1 1 d . C .
H42 H 0.6044 1.4166 0.4019 0.177 Uiso 1 1 calc R . .
H43 H 0.6503 1.3842 0.3895 0.177 Uiso 1 1 calc R . .
H44 H 0.6514 1.4387 0.4265 0.177 Uiso 1 1 calc R . .
C41 C 0.45633(10) 1.13114(17) 0.30555(8) 0.0307(7) Uani 1 1 d . . .
C42 C 0.47596(10) 1.20212(18) 0.31855(9) 0.0350(8) Uani 1 1 d . C .
C43 C 0.45349(12) 1.25558(19) 0.33859(10) 0.0442(9) Uani 1 1 d . . .
H45 H 0.4680 1.3031 0.3468 0.053 Uiso 1 1 calc R C .
C44 C 0.41113(13) 1.2418(2) 0.34689(11) 0.0511(10) Uani 1 1 d . A .
C45 C 0.39176(11) 1.1696(2) 0.33556(10) 0.0461(9) Uani 1 1 d . . .
H46 H 0.3626 1.1579 0.3416 0.055 Uiso 1 1 calc R C .
C46 C 0.41389(10) 1.11461(18) 0.31573(9) 0.0341(8) Uani 1 1 d . C .
C47 C 0.38605(15) 1.3030(3) 0.36906(15) 0.0826(15) Uani 1 1 d . . .
C48 C 0.4174(4) 1.3186(6) 0.4112(3) 0.100(4) Uani 0.50 1 d P A 2
H47 H 0.4481 1.3320 0.4069 0.150 Uiso 0.50 1 calc PR A 2
H48 H 0.4179 1.2713 0.4269 0.150 Uiso 0.50 1 calc PR A 2
H49 H 0.4046 1.3618 0.4244 0.150 Uiso 0.50 1 calc PR A 2
C49 C 0.3827(5) 1.3786(7) 0.3476(5) 0.198(7) Uani 0.50 1 d P A 2
H50 H 0.3511 1.3904 0.3388 0.297 Uiso 0.50 1 calc PR A 2
H51 H 0.3992 1.3746 0.3255 0.297 Uiso 0.50 1 calc PR A 2
H52 H 0.3957 1.4205 0.3646 0.297 Uiso 0.50 1 calc PR A 2
C50 C 0.3417(3) 1.2775(5) 0.3786(3) 0.087(3) Uani 0.50 1 d P A 2
H53 H 0.3451 1.2283 0.3929 0.131 Uiso 0.50 1 calc PR A 2
H54 H 0.3210 1.2699 0.3549 0.131 Uiso 0.50 1 calc PR A 2
H55 H 0.3297 1.3175 0.3943 0.131 Uiso 0.50 1 calc PR A 2
C51 C 0.4070(4) 1.3744(5) 0.3732(5) 0.164(5) Uani 0.50 1 d P A 3
H56 H 0.3880 1.4113 0.3849 0.246 Uiso 0.50 1 calc PR A 3
H57 H 0.4121 1.3940 0.3479 0.246 Uiso 0.50 1 calc PR A 3
H58 H 0.4359 1.3690 0.3896 0.246 Uiso 0.50 1 calc PR A 3
C52 C 0.3399(4) 1.3196(6) 0.3427(4) 0.117(5) Uani 0.50 1 d P A 3
H59 H 0.3262 1.3669 0.3516 0.175 Uiso 0.50 1 calc PR A 3
H60 H 0.3195 1.2752 0.3441 0.175 Uiso 0.50 1 calc PR A 3
H61 H 0.3454 1.3267 0.3161 0.175 Uiso 0.50 1 calc PR A 3
C53 C 0.3699(4) 1.2626(7) 0.4042(3) 0.115(4) Uani 0.50 1 d P A 3
H62 H 0.3956 1.2384 0.4200 0.173 Uiso 0.50 1 calc PR A 3
H63 H 0.3477 1.2224 0.3955 0.173 Uiso 0.50 1 calc PR A 3
H64 H 0.3562 1.3015 0.4195 0.173 Uiso 0.50 1 calc PR A 3
C54 C 0.44650(10) 0.94876(16) 0.35903(8) 0.0269(7) Uani 1 1 d . . .
C55 C 0.40180(10) 0.97201(17) 0.34792(8) 0.0296(7) Uani 1 1 d . C .
C56 C 0.36822(11) 0.95616(18) 0.37055(9) 0.0364(8) Uani 1 1 d . . .
H65 H 0.3384 0.9727 0.3621 0.044 Uiso 1 1 calc R C .
C57 C 0.37745(11) 0.9163(2) 0.40556(9) 0.0447(9) Uani 1 1 d . B .
C58 C 0.42181(11) 0.8957(2) 0.41724(9) 0.0394(9) Uani 1 1 d . . .
H66 H 0.4293 0.8700 0.4412 0.047 Uiso 1 1 calc R C .
C59 C 0.45560(10) 0.91165(17) 0.39481(8) 0.0292(7) Uani 1 1 d . C .
C60 C 0.3436(2) 0.9175(5) 0.4322(2) 0.059(2) Uani 0.50 1 d P B 4
C61 C 0.3365(4) 0.9971(6) 0.4513(3) 0.118(3) Uani 0.50 1 d P B 4
H67 H 0.3616 1.0073 0.4715 0.176 Uiso 0.50 1 calc PR B 4
H68 H 0.3084 0.9959 0.4626 0.176 Uiso 0.50 1 calc PR B 4
H69 H 0.3350 1.0386 0.4320 0.176 Uiso 0.50 1 calc PR B 4
C62 C 0.2972(3) 0.8941(9) 0.4075(3) 0.115(5) Uani 0.50 1 d P B 4
H70 H 0.2738 0.8902 0.4243 0.173 Uiso 0.50 1 calc PR B 4
H71 H 0.3005 0.8437 0.3950 0.173 Uiso 0.50 1 calc PR B 4
H72 H 0.2888 0.9341 0.3879 0.173 Uiso 0.50 1 calc PR B 4
C63 C 0.3518(3) 0.8612(7) 0.4649(2) 0.088(3) Uani 0.50 1 d P B 4
H73 H 0.3828 0.8422 0.4672 0.132 Uiso 0.50 1 calc PR B 4
H74 H 0.3311 0.8170 0.4602 0.132 Uiso 0.50 1 calc PR B 4
H75 H 0.3469 0.8875 0.4887 0.132 Uiso 0.50 1 calc PR B 4
C64 C 0.3370(2) 0.8863(5) 0.4282(2) 0.050(2) Uani 0.50 1 d P B 5
C65 C 0.3410(3) 0.7975(7) 0.4308(4) 0.127(4) Uani 0.50 1 d P B 5
H76 H 0.3230 0.7780 0.4500 0.190 Uiso 0.50 1 calc PR B 5
H77 H 0.3725 0.7830 0.4381 0.190 Uiso 0.50 1 calc PR B 5
H78 H 0.3300 0.7744 0.4058 0.190 Uiso 0.50 1 calc PR B 5
C66 C 0.3584(5) 0.9160(14) 0.4701(3) 0.258(10) Uani 0.50 1 d P B 5
H79 H 0.3566 0.9730 0.4712 0.387 Uiso 0.50 1 calc PR B 5
H80 H 0.3899 0.8996 0.4751 0.387 Uiso 0.50 1 calc PR B 5
H81 H 0.3417 0.8932 0.4894 0.387 Uiso 0.50 1 calc PR B 5
C67 C 0.2946(4) 0.9113(9) 0.4146(3) 0.097(4) Uani 0.50 1 d P B 5
H82 H 0.2845 0.8858 0.3900 0.145 Uiso 0.50 1 calc PR B 5
H83 H 0.2949 0.9680 0.4110 0.145 Uiso 0.50 1 calc PR B 5
H84 H 0.2741 0.8980 0.4331 0.145 Uiso 0.50 1 calc PR B 5
O7 O 0.47172(7) 0.85862(13) 0.27368(6) 0.0350(6) Uani 1 1 d . . .
H85 H 0.4605(8) 0.8351(15) 0.2815(7) 0.006(7) Uiso 1 1 d . . .
O8 O 0.55130(8) 0.98121(13) 0.27516(6) 0.0417(6) Uani 1 1 d . . .
O9 O 0.60163(13) 1.1414(2) 0.27600(12) 0.0364(11) Uani 0.50 1 d P C 6
O10 O 0.65190(14) 1.0505(2) 0.28480(13) 0.0374(11) Uani 0.50 1 d P C 6
C68 C 0.6393(2) 1.1163(4) 0.27489(18) 0.0364(16) Uani 0.50 1 d P C 6
C69 C 0.6732(2) 1.1699(4) 0.2591(2) 0.054(2) Uani 0.50 1 d P C 6
O11 O 0.61716(15) 1.0871(2) 0.28905(10) 0.0334(11) Uani 0.50 1 d P C 7
O12 O 0.42504(14) 0.7512(3) 0.30388(12) 0.1467(17) Uani 1 1 d . . .
N1 N 0.3984(2) 0.6652(5) 0.3423(3) 0.284(5) Uani 1 1 d . . .
C70 C 0.4146(2) 0.7353(5) 0.3295(3) 0.155(3) Uani 1 1 d . . .
C71 C 0.3939(5) 0.5980(7) 0.3325(7) 0.437(14) Uani 1 1 d . . .
C72 C 0.3815(5) 0.6765(13) 0.3870(5) 0.474(10) Uani 1 1 d . . .
O13 O 0.46741(16) 0.2037(3) -0.00149(10) 0.1380(17) Uani 1 1 d . . .
N2 N 0.5123(2) 0.1331(4) 0.04312(13) 0.154(2) Uani 1 1 d . . .
C73 C 0.4886(2) 0.1917(4) 0.03235(19) 0.143(2) Uani 1 1 d . . .
C74 C 0.5075(4) 0.0538(5) 0.0159(2) 0.181(4) Uani 1 1 d . . .
C75 C 0.52942(19) 0.1095(3) 0.08008(15) 0.0868(17) Uani 1 1 d . . .
O14 O 0.2208(6) 0.1649(12) 0.1823(5) 0.359(11) Uiso 0.50 1 d PD . .
N3 N 0.2744(3) 0.1889(5) 0.1503(3) 0.120(3) Uiso 0.50 1 d PD . .
C76 C 0.2475(6) 0.1254(10) 0.1592(5) 0.202(8) Uiso 0.50 1 d PD . .
C77 C 0.2703(7) 0.2685(9) 0.1542(6) 0.201(8) Uiso 0.50 1 d PD . .
C78 C 0.3107(4) 0.1576(7) 0.1331(3) 0.105(4) Uiso 0.50 1 d PD . .
O15 O 0.2774(3) 0.3373(6) 0.2647(3) 0.247(5) Uiso 0.75 1 d PD . .
N4 N 0.2221(4) 0.3665(6) 0.2293(3) 0.233(5) Uiso 0.75 1 d PD . .
C79 C 0.2379(5) 0.2967(8) 0.2503(4) 0.233(7) Uiso 0.75 1 d PD . .
C80 C 0.2433(5) 0.4400(8) 0.2307(4) 0.226(6) Uiso 0.75 1 d PD . .
C81 C 0.1810(4) 0.3311(6) 0.2173(3) 0.151(4) Uiso 0.75 1 d PD . .
O16 O 0.4265(3) 0.4637(5) 0.1737(3) 0.216(4) Uiso 0.75 1 d PD . .
N5 N 0.4124(4) 0.4175(8) 0.2225(4) 0.277(7) Uiso 0.75 1 d PD . .
C83 C 0.3744(6) 0.3692(12) 0.2162(7) 0.361(12) Uiso 0.75 1 d PD . .
C84 C 0.4303(8) 0.3753(13) 0.2567(6) 0.367(13) Uiso 0.75 1 d PD . .
C82 C 0.4523(5) 0.4470(11) 0.2095(4) 0.310(10) Uiso 0.75 1 d PD . .
O17 O 0.6337(2) 0.7859(4) 0.42904(18) 0.090(2) Uani 0.50 1 d P D 6
O18 O 0.6784(4) 0.7684(12) 0.4867(5) 0.494(10) Uani 0.50 1 d P E 6
O19 O 0.6236(5) 0.8095(9) 0.4797(7) 0.380(12) Uani 0.50 1 d P E 6
O20 O 0.6531(3) 0.7882(6) 0.4670(3) 0.128(4) Uani 0.50 1 d P F 7
O21 O 0.5817(12) 0.8515(15) 0.5114(9) 0.96(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
O4 Cu1 O3 92.57(9) . .
O4 Cu1 O1 157.29(8) . .
O3 Cu1 O1 86.09(8) . .
O4 Cu1 O6 86.19(8) . .
O3 Cu1 O6 158.06(8) . .
O1 Cu1 O6 86.71(8) . .
O4 Cu1 S1 121.16(7) . .
O3 Cu1 S1 118.68(6) . .
O1 Cu1 S1 78.63(6) . .
O6 Cu1 S1 80.00(6) . .
O4 Cu1 S4 71.36(6) . .
O3 Cu1 S4 70.24(6) . .
O1 Cu1 S4 128.61(6) . .
O6 Cu1 S4 129.29(6) . .
S1 Cu1 S4 74.60(2) . .
O2 Cu2 O7 168.15(9) . .
O2 Cu2 O7 91.26(9) . 2_655
O7 Cu2 O7 80.84(10) . 2_655
O2 Cu2 O1 91.27(8) . .
O7 Cu2 O1 95.06(9) . .
O7 Cu2 O1 169.89(9) 2_655 .
O2 Cu2 O8 77.19(8) . .
O7 Cu2 O8 92.29(9) . .
O7 Cu2 O8 76.31(8) 2_655 .
O1 Cu2 O8 94.73(7) . .
O2 Cu2 S2 81.40(6) . .
O7 Cu2 S2 109.61(7) . .
O7 Cu2 S2 111.01(7) 2_655 .
O1 Cu2 S2 79.06(6) . .
O8 Cu2 S2 157.58(6) . .
O2 Cu2 Cu2 132.16(6) . 2_655
O7 Cu2 Cu2 41.82(6) . 2_655
O7 Cu2 Cu2 41.33(6) 2_655 2_655
O1 Cu2 Cu2 136.48(6) . 2_655
O8 Cu2 Cu2 92.97(5) . 2_655
S2 Cu2 Cu2 106.43(2) . 2_655
O2 Cu2 Cu3 39.32(6) . .
O7 Cu2 Cu3 131.31(7) . .
O7 Cu2 Cu3 90.76(7) 2_655 .
O1 Cu2 Cu3 85.02(6) . .
O8 Cu2 Cu3 39.55(6) . .
S2 Cu2 Cu3 118.06(2) . .
Cu2 Cu2 Cu3 124.801(15) 2_655 .
O8 Cu3 O2 89.79(9) . .
O8 Cu3 O10 110.28(14) . .
O2 Cu3 O10 149.75(14) . .
O8 Cu3 O3 97.04(8) . .
O2 Cu3 O3 92.32(8) . .
O10 Cu3 O3 106.76(14) . .
O8 Cu3 O11 79.99(13) . .
O2 Cu3 O11 167.14(12) . .
O10 Cu3 O11 33.81(16) . .
O3 Cu3 O11 96.64(11) . .
O8 Cu3 S3 171.78(7) . .
O2 Cu3 S3 83.38(6) . .
O10 Cu3 S3 77.80(12) . .
O3 Cu3 S3 78.75(6) . .
O11 Cu3 S3 107.37(11) . .
O8 Cu3 Cu2 53.17(7) . .
O2 Cu3 Cu2 38.67(6) . .
O10 Cu3 Cu2 161.39(12) . .
O3 Cu3 Cu2 85.46(5) . .
O11 Cu3 Cu2 132.87(11) . .
S3 Cu3 Cu2 119.08(3) . .
O8 Cu4 O5 93.82(9) . .
O8 Cu4 O9 104.58(14) . .
O5 Cu4 O9 151.62(13) . .
O8 Cu4 O11 81.12(13) . .
O5 Cu4 O11 174.45(12) . .
O9 Cu4 O11 30.41(15) . .
O8 Cu4 O4 95.93(8) . .
O5 Cu4 O4 86.62(8) . .
O9 Cu4 O4 112.21(13) . .
O11 Cu4 O4 96.14(11) . .
O8 Cu4 S5 173.23(7) . .
O5 Cu4 S5 83.25(6) . .
O9 Cu4 S5 80.47(12) . .
O11 Cu4 S5 102.03(11) . .
O4 Cu4 S5 77.84(5) . .
O8 Cu5 O7 89.60(9) 2_655 .
O8 Cu5 O5 89.68(8) 2_655 .
O7 Cu5 O5 158.69(9) . .
O8 Cu5 O6 177.99(9) 2_655 .
O7 Cu5 O6 92.06(8) . .
O5 Cu5 O6 88.36(8) . .
O8 Cu5 S6 101.88(8) 2_655 .
O7 Cu5 S6 119.77(7) . .
O5 Cu5 S6 81.17(6) . .
O6 Cu5 S6 78.27(6) . .
C59 S1 C2 101.73(14) . .
C59 S1 Cu1 93.05(10) . .
C2 S1 Cu1 94.26(10) . .
C6 S2 C12 97.98(15) . .
C6 S2 Cu2 90.22(10) . .
C12 S2 Cu2 88.91(11) . .
C22 S3 C16 102.93(17) . .
C22 S3 Cu3 95.21(12) . .
C16 S3 Cu3 93.60(11) . .
C26 S4 C32 98.90(15) . .
C26 S4 Cu1 88.12(10) . .
C32 S4 Cu1 87.56(10) . .
C42 S5 C36 101.90(15) . .
C42 S5 Cu4 95.54(11) . .
C36 S5 Cu4 95.39(11) . .
C55 S6 C46 100.35(14) . .
C55 S6 Cu5 90.19(10) . .
C46 S6 Cu5 90.22(10) . .
C1 O1 Cu2 121.27(17) . .
C1 O1 Cu1 126.47(18) . .
Cu2 O1 Cu1 109.84(9) . .
C11 O2 Cu2 120.21(19) . .
C11 O2 Cu3 118.88(18) . .
Cu2 O2 Cu3 102.01(9) . .
C21 O3 Cu1 136.9(2) . .
C21 O3 Cu3 115.39(19) . .
Cu1 O3 Cu3 103.80(8) . .
C31 O4 Cu1 134.90(18) . .
C31 O4 Cu4 111.67(18) . .
Cu1 O4 Cu4 103.01(8) . .
C41 O5 Cu5 120.98(18) . .
C41 O5 Cu4 118.12(18) . .
Cu5 O5 Cu4 105.80(9) . .
C54 O6 Cu5 120.02(16) . .
C54 O6 Cu1 123.43(16) . .
Cu5 O6 Cu1 115.22(9) . .
O1 C1 C6 121.7(3) . .
O1 C1 C2 121.3(3) . .
C6 C1 C2 117.0(3) . .
C3 C2 C1 121.4(3) . .
C3 C2 S1 119.7(2) . .
C1 C2 S1 118.8(2) . .
C4 C3 C2 121.7(3) . .
C3 C4 C5 116.8(3) . .
C3 C4 C7 121.2(4) . .
C5 C4 C7 121.9(4) . .
C6 C5 C4 122.3(3) . .
C5 C6 C1 120.7(3) . .
C5 C6 S2 120.4(3) . .
C1 C6 S2 118.8(2) . .
C10 C7 C9 108.1(5) . .
C10 C7 C8 110.4(6) . .
C9 C7 C8 111.6(5) . .
C10 C7 C4 106.6(5) . .
C9 C7 C4 111.1(4) . .
C8 C7 C4 108.9(4) . .
O2 C11 C16 120.4(3) . .
O2 C11 C12 122.2(3) . .
C16 C11 C12 117.4(3) . .
C11 C12 C13 120.2(3) . .
C11 C12 S2 120.6(2) . .
C13 C12 S2 119.2(3) . .
C14 C13 C12 122.6(4) . .
C15 C14 C13 115.9(4) . .
C15 C14 C17 121.6(4) . .
C13 C14 C17 122.5(4) . .
C14 C15 C16 122.7(3) . .
C11 C16 C15 121.0(3) . .
C11 C16 S3 118.2(2) . .
C15 C16 S3 120.8(3) . .
C20 C17 C19 101.3(7) . .
C20 C17 C18 118.7(6) . .
C19 C17 C18 97.4(6) . .
C20 C17 C14 114.5(5) . .
C19 C17 C14 112.3(6) . .
C18 C17 C14 110.7(5) . .
O3 C21 C22 119.2(3) . .
O3 C21 C26 124.8(3) . .
C22 C21 C26 116.0(3) . .
C23 C22 C21 121.6(3) . .
C23 C22 S3 119.0(3) . .
C21 C22 S3 119.4(2) . .
C22 C23 C24 122.6(4) . .
C23 C24 C25 116.2(4) . .
C23 C24 C27 122.3(4) . .
C25 C24 C27 121.2(4) . .
C24 C25 C26 122.8(4) . .
C25 C26 C21 120.7(3) . .
C25 C26 S4 119.5(3) . .
C21 C26 S4 119.7(2) . .
C28 C27 C29 112.7(5) . .
C28 C27 C24 113.8(4) . .
C29 C27 C24 108.9(5) . .
C28 C27 C30 107.9(6) . .
C29 C27 C30 105.3(5) . .
C24 C27 C30 107.9(5) . .
O4 C31 C36 119.1(3) . .
O4 C31 C32 125.5(3) . .
C36 C31 C32 115.5(3) . .
C33 C32 C31 121.3(3) . .
C33 C32 S4 118.6(2) . .
C31 C32 S4 120.1(2) . .
C32 C33 C34 122.6(3) . .
C35 C34 C33 116.8(3) . .
C35 C34 C37 123.8(3) . .
C33 C34 C37 119.5(3) . .
C34 C35 C36 120.5(3) . .
C35 C36 C31 123.4(3) . .
C35 C36 S5 118.1(2) . .
C31 C36 S5 118.4(2) . .
C40 C37 C38 107.4(4) . .
C40 C37 C39 110.3(4) . .
C38 C37 C39 108.7(4) . .
C40 C37 C34 111.5(3) . .
C38 C37 C34 109.7(3) . .
C39 C37 C34 109.3(4) . .
O5 C41 C46 122.8(3) . .
O5 C41 C42 120.4(3) . .
C46 C41 C42 116.8(3) . .
C43 C42 C41 121.8(3) . .
C43 C42 S5 121.2(2) . .
C41 C42 S5 116.9(2) . .
C44 C43 C42 121.8(3) . .
C43 C44 C45 117.1(3) . .
C43 C44 C47 121.2(3) . .
C45 C44 C47 121.7(3) . .
C46 C45 C44 122.1(3) . .
C45 C46 C41 120.2(3) . .
C45 C46 S6 119.4(2) . .
C41 C46 S6 120.3(2) . .
C51 C47 C50 130.6(7) . .
C51 C47 C49 44.0(9) . .
C50 C47 C49 111.6(8) . .
C51 C47 C53 120.0(9) . .
C50 C47 C53 45.7(6) . .
C49 C47 C53 141.4(8) . .
C51 C47 C44 113.9(6) . .
C50 C47 C44 115.1(5) . .
C49 C47 C44 109.5(7) . .
C53 C47 C44 108.9(5) . .
C51 C47 C52 104.7(8) . .
C50 C47 C52 56.2(6) . .
C49 C47 C52 63.7(7) . .
C53 C47 C52 101.8(7) . .
C44 C47 C52 105.7(6) . .
C51 C47 C48 64.4(8) . .
C50 C47 C48 105.3(7) . .
C49 C47 C48 107.4(8) . .
C53 C47 C48 64.0(6) . .
C44 C47 C48 107.4(5) . .
C52 C47 C48 146.7(7) . .
O6 C54 C55 121.3(2) . .
O6 C54 C59 122.4(3) . .
C55 C54 C59 116.2(3) . .
C56 C55 C54 121.6(3) . .
C56 C55 S6 119.2(2) . .
C54 C55 S6 119.2(2) . .
C55 C56 C57 121.5(3) . .
C58 C57 C56 117.0(3) . .
C58 C57 C60 122.1(4) . .
C56 C57 C60 118.7(4) . .
C58 C57 C64 121.8(4) . .
C56 C57 C64 120.7(4) . .
C60 C57 C64 20.9(4) . .
C57 C58 C59 121.7(3) . .
C58 C59 C54 121.8(3) . .
C58 C59 S1 118.6(2) . .
C54 C59 S1 119.6(2) . .
C57 C60 C63 115.1(6) . .
C57 C60 C61 115.8(7) . .
C63 C60 C61 104.6(7) . .
C57 C60 C62 106.0(6) . .
C63 C60 C62 107.5(7) . .
C61 C60 C62 107.3(8) . .
C67 C64 C65 113.3(9) . .
C67 C64 C66 117.5(10) . .
C65 C64 C66 103.9(11) . .
C67 C64 C57 116.9(8) . .
C65 C64 C57 106.6(6) . .
C66 C64 C57 96.6(6) . .
Cu2 O7 Cu5 105.78(10) . .
Cu2 O7 Cu2 96.85(10) . 2_655
Cu5 O7 Cu2 104.46(10) . 2_655
Cu4 O8 Cu5 107.92(10) . 2_655
Cu4 O8 Cu3 104.90(11) . .
Cu5 O8 Cu3 111.02(11) 2_655 .
Cu4 O8 Cu2 152.73(12) . .
Cu5 O8 Cu2 89.50(8) 2_655 .
Cu3 O8 Cu2 87.29(8) . .
C68 O9 Cu4 132.1(4) . .
C68 O10 Cu3 127.5(4) . .
O9 C68 O10 124.8(6) . .
O9 C68 C69 117.9(6) . .
O10 C68 C69 117.3(6) . .
Cu4 O11 Cu3 88.43(16) . .
C71 N1 C70 139.8(16) . .
C71 N1 C72 109.3(14) . .
C70 N1 C72 110.8(10) . .
O12 C70 N1 132.2(10) . .
C73 N2 C75 129.4(6) . .
C73 N2 C74 118.4(6) . .
C75 N2 C74 107.2(5) . .
N2 C73 O13 126.5(7) . .
C77 N3 C76 132.6(14) . .
C77 N3 C78 120.1(13) . .
C76 N3 C78 107.3(10) . .
O14 C76 N3 98.4(14) . .
C81 N4 C80 141.2(12) . .
C81 N4 C79 90.7(9) . .
C80 N4 C79 127.2(11) . .
O15 C79 N4 88.7(10) . .
C83 N5 C82 148.8(17) . .
C83 N5 C84 92.4(15) . .
C82 N5 C84 102.0(14) . .
O16 C82 N5 88.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.941(2) .
Cu1 O3 1.955(2) .
Cu1 O1 2.009(2) .
Cu1 O6 2.0154(19) .
Cu1 S1 2.6286(8) .
Cu1 S4 3.1174(8) .
Cu2 O2 1.942(2) .
Cu2 O7 1.945(2) .
Cu2 O7 1.964(2) 2_655
Cu2 O1 1.9660(19) .
Cu2 O8 2.436(2) .
Cu2 S2 2.6505(9) .
Cu2 Cu2 2.9240(7) 2_655
Cu2 Cu3 3.0400(6) .
Cu3 O8 1.938(2) .
Cu3 O2 1.970(2) .
Cu3 O10 1.989(4) .
Cu3 O3 2.208(2) .
Cu3 O11 2.218(4) .
Cu3 S3 2.4165(10) .
Cu4 O8 1.931(2) .
Cu4 O5 2.001(2) .
Cu4 O9 2.027(4) .
Cu4 O11 2.180(4) .
Cu4 O4 2.276(2) .
Cu4 S5 2.3840(9) .
Cu5 O8 1.937(2) 2_655
Cu5 O7 1.956(2) .
Cu5 O5 1.978(2) .
Cu5 O6 2.0125(18) .
Cu5 S6 2.6590(9) .
S1 C59 1.773(3) .
S1 C2 1.782(3) .
S2 C6 1.783(3) .
S2 C12 1.785(3) .
S3 C22 1.767(3) .
S3 C16 1.781(4) .
S4 C26 1.774(3) .
S4 C32 1.780(3) .
S5 C42 1.782(3) .
S5 C36 1.799(3) .
S6 C55 1.775(3) .
S6 C46 1.789(3) .
O1 C1 1.333(3) .
O2 C11 1.330(4) .
O3 C21 1.296(3) .
O4 C31 1.324(3) .
O5 C41 1.340(4) .
O6 C54 1.330(3) .
C1 C6 1.394(4) .
C1 C2 1.397(4) .
C2 C3 1.379(4) .
C3 C4 1.376(5) .
C4 C5 1.395(6) .
C4 C7 1.576(6) .
C5 C6 1.373(5) .
C7 C10 1.513(9) .
C7 C9 1.526(8) .
C7 C8 1.529(9) .
C11 C16 1.387(4) .
C11 C12 1.391(4) .
C12 C13 1.397(5) .
C13 C14 1.398(5) .
C14 C15 1.368(6) .
C14 C17 1.494(6) .
C15 C16 1.393(5) .
C17 C20 1.370(9) .
C17 C19 1.436(11) .
C17 C18 1.486(8) .
C21 C22 1.410(5) .
C21 C26 1.413(4) .
C22 C23 1.380(5) .
C23 C24 1.382(6) .
C24 C25 1.389(6) .
C24 C27 1.561(6) .
C25 C26 1.391(5) .
C27 C28 1.440(8) .
C27 C29 1.514(8) .
C27 C30 1.626(9) .
C31 C36 1.397(4) .
C31 C32 1.405(4) .
C32 C33 1.370(4) .
C33 C34 1.416(5) .
C34 C35 1.371(5) .
C34 C37 1.541(5) .
C35 C36 1.398(4) .
C37 C40 1.492(6) .
C37 C38 1.527(7) .
C37 C39 1.534(6) .
C41 C46 1.399(4) .
C41 C42 1.401(4) .
C42 C43 1.385(5) .
C43 C44 1.364(5) .
C44 C45 1.400(5) .
C44 C47 1.560(6) .
C45 C46 1.393(5) .
C47 C51 1.376(11) .
C47 C50 1.482(10) .
C47 C49 1.496(13) .
C47 C53 1.551(12) .
C47 C52 1.588(12) .
C47 C48 1.668(11) .
C54 C55 1.405(4) .
C54 C59 1.405(4) .
C55 C56 1.393(4) .
C56 C57 1.403(4) .
C57 C58 1.387(4) .
C57 C60 1.473(9) .
C57 C64 1.624(8) .
C58 C59 1.394(4) .
C60 C63 1.494(11) .
C60 C61 1.548(13) .
C60 C62 1.594(11) .
C64 C67 1.367(13) .
C64 C65 1.529(14) .
C64 C66 1.609(16) .
O7 Cu2 1.964(2) 2_655
O8 Cu5 1.937(2) 2_655
O9 C68 1.215(8) .
O10 C68 1.225(7) .
C68 C69 1.531(9) .
O12 C70 1.030(9) .
N1 C71 1.205(15) .
N1 C70 1.391(10) .
N1 C72 1.728(18) .
O13 C73 1.290(7) .
N2 C73 1.260(8) .
N2 C75 1.393(6) .
N2 C74 1.658(9) .
O14 C76 1.391(16) .
N3 C77 1.378(15) .
N3 C76 1.414(17) .
N3 C78 1.419(13) .
O15 C79 1.411(13) .
N4 C81 1.390(12) .
N4 C80 1.409(14) .
N4 C79 1.451(14) .
O16 C82 1.418(14) .
N5 C83 1.403(17) .
N5 C82 1.432(17) .
N5 C84 1.447(17) .
O18 O19 1.78(2) .
