#------------------------------------------------------------------------------
#$Date: 2019-05-21 14:26:13 +0300 (Tue, 21 May 2019) $
#$Revision: 215354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/85/4108592.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_4108592
loop_
_publ_author_name
'Tamara D. Hamilton'
'Giannis S. Papaefstathiou'
'Tomislav Friščić'
'Dejan-Krešimir Bučar'
'Leonard R. MacGillivray'
_publ_section_title
;
 Onion-Shell Metal-Organic Polyhedra (MOPs): A General Approach to
 Decorate the Exteriors of MOPs using Principles of Supramolecular
 Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14366
_journal_page_last               14367
_journal_paper_doi               10.1021/ja804863u
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety
;
(C204 H210 Cu6 N24 O24 S6) 11(C2 H3 N1) 6(Cl1 O4) 3.5(O1) 3(C4 H10 O)
;
_chemical_formula_sum            'C238 H273 Cl6 Cu6 N35 O54.5 S6'
_chemical_formula_weight         5282.21
_chemical_name_common            3
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   32.104(5)
_cell_length_b                   32.104(5)
_cell_length_c                   46.061(9)
_cell_measurement_temperature    173(2)
_cell_volume                     41113(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43177
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8777
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             16524
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         15082
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+508.5868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2769
_reflns_number_gt                11038
_reflns_number_total             15082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_001_2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Replacing the _cod_related_optimal_structure data name with the shorter
 version (_cod_related_optimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is a suboptimal one
 should be derived from the presence of the _cod_related_optimal_struct
 data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_sg_symbol_H-M      'R 32'
_cod_original_formula_sum        'C238 H273 Cl6 Cu6 N35 O54.50 S6'
_cod_related_optimal_struct      4108627
_cod_database_code               4108592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
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 0.46401(5) 0.20539(6) 0.00713(3) 0.0473(5) Uani 1 1 d . . .
Cu2 Cu 0.58805(4) 0.12837(4) 0.15737(3) 0.0309(3) Uani 1 1 d . . .
Cl1 Cl 0.6667 0.3333 0.1359(2) 0.100(3) Uani 1 3 d SD . .
O9 O 0.6667 0.3333 0.1670(2) 0.058(4) Uani 1 3 d SD . .
O11 O 0.6534(3) 0.3675(3) 0.12517(19) 0.062(2) Uani 1 1 d D . .
Cl2 Cl 0.6667 0.3333 0.2309(7) 0.28(2) Uani 0.50 3 d SPD . .
O10 O 0.6394(10) 0.2914(6) 0.2145(6) 0.139(3) Uani 0.50 1 d PD . .
O12 O 0.6667 0.3333 0.2609(7) 0.139(3) Uani 0.50 3 d SPD . .
Cl3 Cl 0.3333 0.1065(4) 0.1667 0.048(3) Uani 0.50 2 d SPD . .
S1 S 0.40037(19) 0.08717(16) -0.01195(11) 0.0923(14) Uani 1 1 d . . .
S2 S 0.62336(11) 0.04246(10) 0.16691(8) 0.0493(8) Uani 1 1 d . . .
O1 O 0.4149(4) 0.1347(3) -0.0120(3) 0.091(4) Uani 1 1 d . . .
O2 O 0.3889(5) 0.0727(4) 0.0146(3) 0.154(8) Uani 1 1 d . . .
O3 O 0.4356(5) 0.0780(5) -0.0289(3) 0.117(4) Uani 1 1 d . . .
O4 O 0.2915(9) 0.1017(9) -0.0491(7) 0.235(11) Uani 1 1 d . . .
O5 O 0.6085(2) 0.0781(2) 0.17526(16) 0.0403(19) Uani 1 1 d . . .
O6 O 0.6652(3) 0.0636(3) 0.1477(2) 0.068(3) Uani 1 1 d . . .
O7 O 0.5845(3) -0.0010(3) 0.1566(2) 0.077(3) Uani 1 1 d . . .
O14B O 0.3438(8) 0.0860(6) 0.1419(3) 0.174(9) Uani 0.50 1 d PD A 4
O15B O 0.2919(4) 0.1111(6) 0.1603(6) 0.174(9) Uani 0.50 1 d PD A 4
Cl3A Cl 0.3251(5) 0.1056(6) 0.1581(3) 0.048(3) Uani 0.25 1 d PD . 5
O14A O 0.2971(6) 0.1133(7) 0.1795(5) 0.174(9) Uani 0.50 1 d PD . 5
O15A O 0.3333 0.0674(5) 0.1667 0.174(9) Uani 0.50 2 d SPD . 5
O16A O 0.2992(13) 0.0925(11) 0.1309(5) 0.174(9) Uani 0.25 1 d PD A 5
N1 N 0.4648(3) 0.1969(3) 0.0507(2) 0.045(3) Uani 1 1 d . . .
N2 N 0.5280(3) 0.3445(3) 0.16165(17) 0.0235(18) Uani 1 1 d U . .
N3 N 0.5173(3) 0.0764(3) 0.1531(2) 0.037(2) Uani 1 1 d . . .
N4 N 0.5719(3) 0.1487(3) 0.19485(19) 0.039(2) Uani 1 1 d . . .
N5 N 0.5294(3) 0.4010(3) 0.11476(18) 0.030(2) Uani 1 1 d . . .
N6 N 0.5203(5) 0.1909(6) 0.0048(2) 0.068(4) Uani 1 1 d . . .
N7 N 0.4090(4) 0.2209(4) 0.0088(2) 0.049(3) Uani 1 1 d . . .
N8 N 0.4829(4) 0.2425(4) -0.03117(19) 0.051(3) Uani 1 1 d . . .
N9 N 0.4160(7) 0.2584(6) 0.0863(3) 0.092(5) Uani 1 1 d . . .
N13 N 0.3333 -0.1120(11) 0.1667 0.185(8) Uani 0.67 2 d SPD . .
C1 C 0.5025(4) 0.2219(4) 0.0676(3) 0.044(3) Uani 1 1 d . . .
H1 H 0.5293 0.2489 0.0590 0.052 Uiso 1 1 calc R . .
C2 C 0.5070(4) 0.2134(3) 0.0956(2) 0.029(2) Uani 1 1 d U . .
H2 H 0.5368 0.2313 0.1054 0.035 Uiso 1 1 calc R . .
C3 C 0.4668(4) 0.1776(4) 0.1097(3) 0.043(3) Uani 1 1 d . . .
C4 C 0.4248(4) 0.1518(4) 0.0926(3) 0.052(4) Uani 1 1 d . . .
H4 H 0.3962 0.1274 0.1014 0.062 Uiso 1 1 calc R . .
C5 C 0.4243(5) 0.1615(5) 0.0630(3) 0.053(4) Uani 1 1 d . . .
H5 H 0.3960 0.1435 0.0518 0.064 Uiso 1 1 calc R . .
C6 C 0.5591(4) 0.3317(4) 0.1685(2) 0.029(2) Uani 1 1 d . . .
H6 H 0.5912 0.3567 0.1719 0.035 Uiso 1 1 calc R . .
C7 C 0.5501(4) 0.2848(4) 0.1715(2) 0.028(2) Uani 1 1 d U . .
H7 H 0.5741 0.2788 0.1790 0.033 Uiso 1 1 calc R . .
C8 C 0.5074(4) 0.2484(4) 0.1637(2) 0.025(2) Uani 1 1 d . . .
C9 C 0.4712(4) 0.2586(4) 0.1543(3) 0.053(4) Uani 1 1 d U . .
H9 H 0.4405 0.2337 0.1482 0.063 Uiso 1 1 calc R . .
C10 C 0.4832(4) 0.3097(4) 0.1545(2) 0.045(3) Uani 1 1 d . . .
H10 H 0.4594 0.3178 0.1496 0.054 Uiso 1 1 calc R . .
C11 C 0.4665(4) 0.1607(4) 0.1395(2) 0.036(3) Uani 1 1 d U . .
H11 H 0.4333 0.1353 0.1450 0.044 Uiso 1 1 calc R . .
C12 C 0.4916(3) 0.1945(3) 0.1654(2) 0.028(3) Uani 1 1 d . . .
H12 H 0.4708 0.1805 0.1830 0.034 Uiso 1 1 calc R . .
C13 C 0.5035(4) 0.1405(4) 0.1431(2) 0.034(3) Uani 1 1 d U . .
H13 H 0.5239 0.1487 0.1253 0.040 Uiso 1 1 calc R . .
C14 C 0.5303(4) 0.1823(4) 0.1664(2) 0.026(2) Uani 1 1 d . . .
H14 H 0.5595 0.2090 0.1570 0.031 Uiso 1 1 calc R . .
C15 C 0.4841(3) 0.0897(3) 0.1499(2) 0.028(2) Uani 1 1 d U . .
C16 C 0.4355(5) 0.0556(4) 0.1487(4) 0.067(4) Uani 1 1 d . . .
H16 H 0.4124 0.0651 0.1447 0.080 Uiso 1 1 calc R . .
C17 C 0.4212(5) 0.0080(5) 0.1533(5) 0.097(7) Uani 1 1 d . . .
H17 H 0.3879 -0.0147 0.1549 0.116 Uiso 1 1 calc R . .
C18 C 0.4514(6) -0.0062(5) 0.1556(4) 0.083(5) Uani 1 1 d U . .
H18 H 0.4407 -0.0396 0.1559 0.100 Uiso 1 1 calc R . .
C19 C 0.5047(4) 0.0302(4) 0.1578(4) 0.075(5) Uani 1 1 d . . .
H19 H 0.5278 0.0209 0.1623 0.090 Uiso 1 1 calc R . .
C20 C 0.5459(4) 0.1706(4) 0.1956(3) 0.041(3) Uani 1 1 d . . .
C21 C 0.5345(5) 0.1838(5) 0.2218(3) 0.061(4) Uani 1 1 d . . .
H21 H 0.5174 0.2009 0.2221 0.073 Uiso 1 1 calc R . .
C22 C 0.5481(6) 0.1722(7) 0.2468(3) 0.083(5) Uani 1 1 d . . .
H22 H 0.5389 0.1797 0.2648 0.100 Uiso 1 1 calc R . .
C23 C 0.5745(6) 0.1499(6) 0.2470(3) 0.072(4) Uani 1 1 d U . .
H23 H 0.5831 0.1410 0.2647 0.087 Uiso 1 1 calc R . .
C24 C 0.5885(5) 0.1406(5) 0.2206(3) 0.059(4) Uani 1 1 d . . .
H24 H 0.6100 0.1285 0.2201 0.071 Uiso 1 1 calc R . .
C25 C 0.5538(4) 0.3839(3) 0.0994(2) 0.032(3) Uani 1 1 d . . .
H25 H 0.5783 0.3805 0.1087 0.039 Uiso 1 1 calc R . .
C26 C 0.5437(4) 0.3713(4) 0.0701(2) 0.038(3) Uani 1 1 d . . .
H26 H 0.5623 0.3609 0.0596 0.046 Uiso 1 1 calc R . .
C27 C 0.5063(3) 0.3739(3) 0.0562(2) 0.022(2) Uani 1 1 d U . .
C28 C 0.4831(4) 0.3932(4) 0.0727(3) 0.039(3) Uani 1 1 d . . .
H28 H 0.4581 0.3969 0.0644 0.047 Uiso 1 1 calc R . .
C29 C 0.4966(4) 0.4063(4) 0.1004(2) 0.028(2) Uani 1 1 d U . .
H29 H 0.4812 0.4206 0.1105 0.034 Uiso 1 1 calc R . .
C30 C 0.5652(5) 0.2237(5) -0.0083(3) 0.045(3) Uani 1 1 d . . .
H30 H 0.5699 0.2527 -0.0168 0.054 Uiso 1 1 calc R . .
C31 C 0.6142(5) 0.4009(5) -0.0083(3) 0.063(4) Uani 1 1 d . . .
H31 H 0.6070 0.3702 -0.0153 0.076 Uiso 1 1 calc R . .
C32 C 0.5756(4) 0.4068(4) 0.0017(2) 0.039(3) Uani 1 1 d . . .
C33 C 0.5923(4) 0.4532(4) 0.0138(2) 0.037(3) Uani 1 1 d . . .
H33 H 0.5693 0.4605 0.0215 0.044 Uiso 1 1 calc R . .
C34 C 0.5138(5) 0.1515(4) 0.0149(2) 0.039(3) Uani 1 1 d . . .
H34 H 0.4837 0.1301 0.0236 0.046 Uiso 1 1 calc R . .
C35 C 0.4891(4) 0.3545(4) 0.0262(2) 0.039(3) Uani 1 1 d . . .
H35 H 0.4621 0.3598 0.0205 0.046 Uiso 1 1 calc R . .
C36 C 0.5259(5) 0.3685(4) -0.0001(2) 0.039(3) Uani 1 1 d . . .
H36 H 0.5112 0.3752 -0.0173 0.047 Uiso 1 1 calc R . .
C37 C 0.4742(4) 0.3026(4) 0.0224(3) 0.036(3) Uani 1 1 d . . .
H37 H 0.4840 0.2918 0.0402 0.043 Uiso 1 1 calc R . .
C38 C 0.5133(4) 0.3135(4) -0.0023(3) 0.042(3) Uani 1 1 d . . .
H38 H 0.5404 0.3103 0.0060 0.051 Uiso 1 1 calc R . .
C39 C 0.4197(5) 0.2652(6) 0.0161(3) 0.063(4) Uani 1 1 d . . .
C40 C 0.3843(5) 0.2776(5) 0.0172(3) 0.056(4) Uani 1 1 d . . .
H40 H 0.3928 0.3102 0.0204 0.067 Uiso 1 1 calc R . .
C41 C 0.3387(5) 0.2445(6) 0.0140(4) 0.083(5) Uani 1 1 d . . .
H41 H 0.3140 0.2524 0.0162 0.100 Uiso 1 1 calc R . .
C42 C 0.3276(5) 0.1979(5) 0.0072(4) 0.070(5) Uani 1 1 d . . .
H42 H 0.2955 0.1733 0.0035 0.084 Uiso 1 1 calc R . .
C43 C 0.3626(5) 0.1900(5) 0.0062(3) 0.070(5) Uani 1 1 d . . .
H43 H 0.3542 0.1574 0.0033 0.084 Uiso 1 1 calc R . .
C44 C 0.5006(5) 0.2908(5) -0.0306(3) 0.048(3) Uani 1 1 d . . .
C45 C 0.5107(5) 0.3162(6) -0.0562(3) 0.065(4) Uani 1 1 d . . .
H45 H 0.5217 0.3497 -0.0563 0.078 Uiso 1 1 calc R . .
C46 C 0.5040(6) 0.2899(7) -0.0829(3) 0.084(5) Uani 1 1 d . . .
H46 H 0.5116 0.3062 -0.1010 0.101 Uiso 1 1 calc R . .
C47 C 0.4870(8) 0.2422(8) -0.0817(3) 0.100(7) Uani 1 1 d . . .
H47 H 0.4843 0.2245 -0.0989 0.120 Uiso 1 1 calc R . .
C48 C 0.4731(6) 0.2191(6) -0.0544(3) 0.079(5) Uani 1 1 d . . .
H48 H 0.4560 0.1850 -0.0537 0.094 Uiso 1 1 calc R . .
C49 C 0.3484(7) 0.0535(6) -0.0305(3) 0.113(7) Uani 1 1 d D . .
H49A H 0.3445 0.0210 -0.0323 0.136 Uiso 1 1 calc R . .
H49B H 0.3222 0.0501 -0.0176 0.136 Uiso 1 1 calc R . .
C50 C 0.3380(6) 0.0657(6) -0.0592(3) 0.108(8) Uani 1 1 d D . .
C51 C 0.3859(7) 0.1050(9) -0.0788(4) 0.177(11) Uani 1 1 d DU . .
H51A H 0.3934 0.1384 -0.0748 0.212 Uiso 1 1 calc R . .
H51B H 0.4144 0.1022 -0.0740 0.212 Uiso 1 1 calc R . .
C52 C 0.3724(8) 0.0927(9) -0.1105(4) 0.224(19) Uani 1 1 d D . .
H52A H 0.3926 0.0813 -0.1198 0.269 Uiso 1 1 calc R . .
H52B H 0.3757 0.1208 -0.1214 0.269 Uiso 1 1 calc R . .
C53 C 0.3194(7) 0.0523(8) -0.1089(5) 0.196(13) Uani 1 1 d DU . .
H53 H 0.3066 0.0328 -0.1271 0.235 Uiso 1 1 calc R . .
C54 C 0.2887(11) 0.0725(13) -0.0967(6) 0.201(16) Uani 1 1 d D . .
H54A H 0.2543 0.0475 -0.0958 0.242 Uiso 1 1 calc R . .
H54B H 0.2923 0.0999 -0.1084 0.242 Uiso 1 1 calc R . .
C55 C 0.3104(8) 0.0893(8) -0.0653(6) 0.21(2) Uani 1 1 d D . .
C56 C 0.3194(7) 0.0235(5) -0.0820(3) 0.101(7) Uani 1 1 d D . .
C57 C 0.3463(13) -0.0008(10) -0.0867(5) 0.24(2) Uani 1 1 d D . .
H57A H 0.3491 -0.0147 -0.0683 0.359 Uiso 1 1 calc R . .
H57B H 0.3785 0.0223 -0.0939 0.359 Uiso 1 1 calc R . .
H57C H 0.3296 -0.0265 -0.1010 0.359 Uiso 1 1 calc R . .
C58 C 0.2650(9) -0.0172(9) -0.0713(5) 0.212(17) Uani 1 1 d D . .
H58A H 0.2462 -0.0016 -0.0670 0.319 Uiso 1 1 calc R . .
H58B H 0.2674 -0.0334 -0.0539 0.319 Uiso 1 1 calc R . .
H58C H 0.2492 -0.0410 -0.0868 0.319 Uiso 1 1 calc R . .
O8 O 0.6594(5) 0.1005(5) 0.2443(4) 0.139(6) Uani 1 1 d . . .
C59 C 0.6458(5) 0.0302(7) 0.1999(3) 0.104(7) Uani 1 1 d D . .
H59A H 0.6507 0.0027 0.1960 0.124 Uiso 1 1 calc R . .
H59B H 0.6779 0.0584 0.2038 0.124 Uiso 1 1 calc R . .
C60 C 0.6174(5) 0.0194(5) 0.2270(3) 0.074(4) Uani 1 1 d D . .
C61 C 0.5590(5) 0.0002(6) 0.2249(4) 0.100(6) Uani 1 1 d D . .
H61A H 0.5531 0.0275 0.2225 0.120 Uiso 1 1 calc R . .
H61B H 0.5442 -0.0223 0.2084 0.120 Uiso 1 1 calc R . .
C62 C 0.5391(6) -0.0256(7) 0.2541(4) 0.126(9) Uani 1 1 d D . .
H62A H 0.5235 -0.0105 0.2650 0.151 Uiso 1 1 calc R . .
H62B H 0.5153 -0.0600 0.2511 0.151 Uiso 1 1 calc R . .
C63 C 0.5836(6) -0.0197(6) 0.2704(4) 0.117(8) Uani 1 1 d D . .
H63 H 0.5767 -0.0423 0.2870 0.140 Uiso 1 1 calc R . .
C64 C 0.6136(7) 0.0340(7) 0.2780(5) 0.162(12) Uani 1 1 d D . .
H64A H 0.6406 0.0402 0.2911 0.194 Uiso 1 1 calc R . .
H64B H 0.5936 0.0457 0.2872 0.194 Uiso 1 1 calc R . .
C65 C 0.6326(6) 0.0582(6) 0.2477(4) 0.090(5) Uani 1 1 d D . .
C66 C 0.6140(7) -0.0232(7) 0.2459(4) 0.118(8) Uani 1 1 d D . .
C67 C 0.5924(9) -0.0705(6) 0.2325(5) 0.170(13) Uani 1 1 d D . .
H67A H 0.6138 -0.0705 0.2174 0.254 Uiso 1 1 calc R . .
H67B H 0.5614 -0.0783 0.2239 0.254 Uiso 1 1 calc R . .
H67C H 0.5873 -0.0945 0.2473 0.254 Uiso 1 1 calc R . .
C68 C 0.6697(8) -0.0049(8) 0.2559(4) 0.134(10) Uani 1 1 d D . .
H68A H 0.6825 0.0257 0.2664 0.201 Uiso 1 1 calc R . .
H68B H 0.6895 -0.0003 0.2387 0.201 Uiso 1 1 calc R . .
H68C H 0.6703 -0.0290 0.2686 0.201 Uiso 1 1 calc R . .
C69 C 0.3846(6) 0.2443(6) 0.1002(4) 0.080(5) Uani 1 1 d . . .
C70 C 0.3443(6) 0.2284(6) 0.1207(5) 0.116(7) Uani 1 1 d . . .
H70A H 0.3146 0.2196 0.1100 0.175 Uiso 1 1 calc R . .
H70B H 0.3510 0.2546 0.1343 0.175 Uiso 1 1 calc R . .
H70C H 0.3404 0.2005 0.1317 0.175 Uiso 1 1 calc R . .
N10 N 0.5615(9) 0.5430(8) 0.0416(6) 0.185(8) Uani 1 1 d D . .
C71 C 0.5791(7) 0.5299(7) 0.0611(5) 0.112(4) Uani 1 1 d D . .
C72 C 0.5959(7) 0.5123(7) 0.0820(4) 0.112(4) Uani 1 1 d D . .
H72A H 0.5868 0.5185 0.1012 0.167 Uiso 1 1 calc R . .
H72B H 0.6310 0.5281 0.0806 0.167 Uiso 1 1 calc R . .
H72C H 0.5820 0.4776 0.0793 0.167 Uiso 1 1 calc R . .
N11 N 0.4473(16) 0.2302(14) -0.1487(10) 0.185(8) Uani 0.50 1 d PD . .
C73 C 0.4458(13) 0.2563(13) -0.1660(8) 0.112(4) Uani 0.50 1 d PD . .
C74 C 0.4497(13) 0.2886(12) -0.1878(8) 0.112(4) Uani 0.50 1 d PD . .
H74A H 0.4188 0.2875 -0.1901 0.167 Uiso 0.50 1 calc PR . .
H74B H 0.4585 0.2797 -0.2062 0.167 Uiso 0.50 1 calc PR . .
H74C H 0.4745 0.3213 -0.1824 0.167 Uiso 0.50 1 calc PR . .
C77 C 0.3333 -0.1476(11) 0.1667 0.112(4) Uani 0.67 2 d SPD . .
C78 C 0.3333 -0.1923(11) 0.1667 0.112(4) Uani 0.67 2 d SPDU . .
H78A H 0.3626 -0.1879 0.1572 0.167 Uiso 0.33 1 calc PR . .
H78B H 0.3051 -0.2167 0.1561 0.167 Uiso 0.33 1 calc PR . .
H78C H 0.3323 -0.2030 0.1867 0.167 Uiso 0.33 1 calc PR . .
Cl4 Cl 0.5624(2) 0.0000 1.0000 0.098(2) Uani 1 2 d SD . 5
O16 O 0.5557(5) 0.0406(4) 1.0021(3) 0.139(3) Uani 1 1 d D . 5
O17 O 0.5894(5) 0.0037(5) 1.0241(2) 0.139(3) Uani 1 1 d D . 5
Cl5 Cl 0.6667 0.3333 -0.0436(4) 0.097(5) Uani 0.50 3 d SPD . 6
O18 O 0.6901(11) 0.3027(10) -0.0543(7) 0.139(3) Uani 0.50 1 d P B 6
O19 O 0.6667 0.3333 -0.0134(5) 0.139(3) Uani 0.50 3 d SPD C 6
Cl6 Cl 0.6667 0.3333 0.02899(15) 0.0189(16) Uani 0.50 3 d SPD . 7
O20 O 0.6667 0.3333 -0.0011(3) 0.139(3) Uani 0.50 3 d SPD D 7
O21 O 0.6180(12) 0.3192(10) 0.0386(7) 0.139(3) Uani 0.50 1 d P E 7
Cl7 Cl 0.6667 0.1515(6) 0.3333 0.116(7) Uani 0.33 2 d SPD . 7
O22 O 0.6306(8) 0.1086(7) 0.3477(7) 0.174(9) Uani 0.33 1 d PD F 7
O23 O 0.6886(10) 0.1886(8) 0.3556(4) 0.174(9) Uani 0.33 1 d PD G 7
O2W O 0.6667 0.2542(12) 0.8333 0.46(5) Uani 1 2 d S . .
C3E C 0.8238(12) 0.2051(14) 0.2622(8) 0.51(4) Uani 1 1 d D H 8
H3E1 H 0.8334 0.1829 0.2542 0.758 Uiso 1 1 calc R H 8
H3E2 H 0.8165 0.1983 0.2829 0.758 Uiso 1 1 calc R H 8
H3E3 H 0.8501 0.2383 0.2598 0.758 Uiso 1 1 calc R H 8
C4E C 0.7790(11) 0.1986(10) 0.2462(9) 0.51(4) Uani 1 1 d D H 8
H4E1 H 0.7821 0.1912 0.2257 0.606 Uiso 1 1 calc R H 8
H4E2 H 0.7510 0.1696 0.2543 0.606 Uiso 1 1 calc R H 8
O2E O 0.7669(8) 0.2368(8) 0.2460(5) 0.36(2) Uani 1 1 d DU H 8
C5E C 0.7164(8) 0.2238(12) 0.2444(9) 0.51(4) Uani 1 1 d D H 8
H5E1 H 0.6974 0.1909 0.2525 0.606 Uiso 1 1 calc R H 8
H5E2 H 0.7081 0.2217 0.2236 0.606 Uiso 1 1 calc R H 8
C6E C 0.6987(13) 0.2545(10) 0.2589(9) 0.51(4) Uani 1 1 d D H 8
H6E1 H 0.6647 0.2343 0.2641 0.758 Uiso 1 1 calc R H 8
H6E2 H 0.7024 0.2798 0.2455 0.758 Uiso 1 1 calc R H 8
H6E3 H 0.7175 0.2691 0.2765 0.758 Uiso 1 1 calc R H 8
N12 N 0.5446(15) 0.0426(13) 0.9243(12) 0.185(8) Uani 0.50 1 d PD I 9
C75 C 0.5543(13) 0.0836(12) 0.9277(8) 0.112(4) Uani 0.50 1 d PD I 9
C76 C 0.5594(14) 0.1274(11) 0.9173(8) 0.112(4) Uani 0.50 1 d PD I 9
H76A H 0.5305 0.1209 0.9064 0.167 Uiso 0.50 1 calc PR I 9
H76B H 0.5876 0.1432 0.9046 0.167 Uiso 0.50 1 calc PR I 9
H76C H 0.5635 0.1485 0.9338 0.167 Uiso 0.50 1 calc PR I 9
O1W O 0.5460(19) 0.167(2) 0.9169(9) 0.28(3) Uani 0.50 1 d PU J 10
N14 N 0.4966(19) 0.135(2) 0.3373(19) 0.185(8) Uani 0.33 1 d PD K 11
C79 C 0.5292(15) 0.1321(18) 0.3394(13) 0.112(4) Uani 0.33 1 d PD K 11
C80 C 0.5775(15) 0.1412(19) 0.3458(12) 0.112(4) Uani 0.33 1 d PD K 11
H80A H 0.5756 0.1120 0.3537 0.167 Uiso 0.33 1 calc PR K 11
H80B H 0.5926 0.1672 0.3602 0.167 Uiso 0.33 1 calc PR K 11
H80C H 0.5967 0.1506 0.3280 0.167 Uiso 0.33 1 calc PR K 11
O3W O 0.6667 0.3333 0.044(3) 0.38(3) Uani 0.50 3 d SPU L 12
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N8 155.9(4) . .
N1 Cu1 N7 93.8(4) . .
N8 Cu1 N7 86.1(4) . .
N1 Cu1 N6 87.2(4) . .
N8 Cu1 N6 92.7(5) . .
N7 Cu1 N6 178.7(6) . .
N1 Cu1 O1 108.0(4) . .
N8 Cu1 O1 96.1(4) . .
N7 Cu1 O1 90.3(4) . .
N6 Cu1 O1 90.2(5) . .
N5 Cu2 N4 157.3(4) 2_655 .
N5 Cu2 N2 89.1(3) 2_655 2_655
N4 Cu2 N2 88.2(3) . 2_655
N5 Cu2 N3 91.6(3) 2_655 .
N4 Cu2 N3 89.2(4) . .
N2 Cu2 N3 175.0(3) 2_655 .
N5 Cu2 O5 104.7(3) 2_655 .
N4 Cu2 O5 97.9(3) . .
N2 Cu2 O5 91.4(3) 2_655 .
N3 Cu2 O5 93.2(3) . .
O9 Cl1 O11 109.9(5) . 3_665
O9 Cl1 O11 109.9(5) . 2_655
O11 Cl1 O11 109.0(5) 3_665 2_655
O9 Cl1 O11 109.9(5) . .
O11 Cl1 O11 109.0(5) 3_665 .
O11 Cl1 O11 109.0(5) 2_655 .
O12 Cl2 O10 122.5(10) . 2_655
O12 Cl2 O10 122.5(10) . .
O10 Cl2 O10 93.9(14) 2_655 .
O12 Cl2 O10 122.5(10) . 3_665
O10 Cl2 O10 93.9(14) 2_655 3_665
O10 Cl2 O10 93.9(14) . 3_665
Cl3A Cl3 O15A 103(3) 11 .
Cl3A Cl3 O14A 83(2) 11 .
O15A Cl3 O14A 124.4(10) . .
Cl3A Cl3 O14A 83(2) 11 11
O15A Cl3 O14A 124.4(10) . 11
O14A Cl3 O14A 111(2) . 11
Cl3A Cl3 O14B 64(3) 11 11
O15A Cl3 O14B 54.9(7) . 11
O14A Cl3 O14B 81.4(12) . 11
O14A Cl3 O14B 143.1(13) 11 11
Cl3A Cl3 O14B 134(3) 11 .
O15A Cl3 O14B 54.9(7) . .
O14A Cl3 O14B 143.1(13) . .
O14A Cl3 O14B 81.4(12) 11 .
O14B Cl3 O14B 109.9(13) 11 .
Cl3A Cl3 O15B 116(3) 11 .
O15A Cl3 O15B 124.3(6) . .
O14A Cl3 O15B 36.6(14) . .
O14A Cl3 O15B 99.6(12) 11 .
O14B Cl3 O15B 108.9(8) 11 .
O14B Cl3 O15B 108.9(8) . .
Cl3A Cl3 O15B 47(2) 11 11
O15A Cl3 O15B 124.3(6) . 11
O14A Cl3 O15B 99.6(12) . 11
O14A Cl3 O15B 36.6(14) 11 11
O14B Cl3 O15B 108.9(8) 11 11
O14B Cl3 O15B 108.9(8) . 11
O15B Cl3 O15B 111.4(13) . 11
Cl3A Cl3 O16A 164(4) 11 .
O15A Cl3 O16A 93.0(10) . .
O14A Cl3 O16A 88.7(9) . .
O14A Cl3 O16A 87.9(9) 11 .
O14B Cl3 O16A 128.0(15) 11 .
O14B Cl3 O16A 56.2(13) . .
O15B Cl3 O16A 52.8(14) . .
O15B Cl3 O16A 123.1(15) 11 .
Cl3A Cl3 O16A 10(3) 11 11
O15A Cl3 O16A 93.0(10) . 11
O14A Cl3 O16A 87.9(9) . 11
O14A Cl3 O16A 88.7(9) 11 11
O14B Cl3 O16A 56.2(13) 11 11
O14B Cl3 O16A 128.0(14) . 11
O15B Cl3 O16A 123.1(15) . 11
O15B Cl3 O16A 52.8(14) 11 11
O16A Cl3 O16A 174(2) . 11
O2 S1 O1 106.4(8) . .
O2 S1 O3 121.4(10) . .
O1 S1 O3 110.3(8) . .
O2 S1 C49 103.5(10) . .
O1 S1 C49 113.1(8) . .
O3 S1 C49 102.1(8) . .
O7 S2 O6 114.1(6) . .
O7 S2 O5 112.4(5) . .
O6 S2 O5 111.8(4) . .
O7 S2 C59 108.6(7) . .
O6 S2 C59 103.8(6) . .
O5 S2 C59 105.3(7) . .
S1 O1 Cu1 145.9(7) . .
S2 O5 Cu2 142.9(5) . .
Cl3A Cl3A O14A 71.8(11) 11 11
Cl3A Cl3A O15A 71.5(6) 11 .
O14A Cl3A O15A 111.3(9) 11 .
Cl3A Cl3A O14A 71.2(11) 11 .
O14A Cl3A O14A 109.0(13) 11 .
O15A Cl3A O14A 111.0(9) . .
Cl3A Cl3A O16A 179.8(16) 11 .
O14A Cl3A O16A 108.2(13) 11 .
O15A Cl3A O16A 108.3(13) . .
O14A Cl3A O16A 109.0(13) . .
Cl3 O14A Cl3A 18.9(6) . 11
Cl3 O14A Cl3A 18.8(6) . .
Cl3A O14A Cl3A 37.0(12) 11 .
Cl3 O15A Cl3A 18.5(6) . .
Cl3 O15A Cl3A 18.5(6) . 11
Cl3A O15A Cl3A 37.0(13) . 11
Cl3A O16A Cl3 3.1(9) . .
C1 N1 C5 117.8(11) . .
C1 N1 Cu1 124.9(8) . .
C5 N1 Cu1 117.2(8) . .
C6 N2 C10 118.0(9) . .
C6 N2 Cu2 126.8(7) . 3_665
C10 N2 Cu2 115.0(7) . 3_665
C15 N3 C19 121.4(9) . .
C15 N3 Cu2 119.2(6) . .
C19 N3 Cu2 118.7(7) . .
C20 N4 C24 118.7(11) . .
C20 N4 Cu2 121.8(8) . .
C24 N4 Cu2 119.5(9) . .
C29 N5 C25 116.5(9) . .
C29 N5 Cu2 123.4(7) . 3_665
C25 N5 Cu2 119.9(7) . 3_665
C34 N6 C30 119.9(10) . .
C34 N6 Cu1 118.4(12) . .
C30 N6 Cu1 121.7(10) . .
C43 N7 C39 114.8(13) . .
C43 N7 Cu1 126.6(10) . .
C39 N7 Cu1 118.2(9) . .
C48 N8 C44 122.4(12) . .
C48 N8 Cu1 118.5(10) . .
C44 N8 Cu1 118.7(8) . .
N1 C1 C2 127.1(11) . .
C1 C2 C3 118.0(10) . .
C2 C3 C4 116.3(11) . .
C2 C3 C11 125.0(10) . .
C4 C3 C11 118.2(11) . .
C5 C4 C3 121.6(12) . .
N1 C5 C4 118.9(11) . .
N2 C6 C7 126.2(10) . .
C8 C7 C6 119.3(10) . .
C7 C8 C9 118.7(10) . .
C7 C8 C12 126.0(9) . .
C9 C8 C12 115.1(9) . .
C8 C9 C10 117.4(10) . .
N2 C10 C9 119.9(10) . .
C3 C11 C12 124.0(9) . .
C3 C11 C13 111.8(9) . .
C12 C11 C13 88.4(7) . .
C14 C12 C11 92.9(7) . .
C14 C12 C8 116.7(8) . .
C11 C12 C8 120.7(9) . .
C15 C13 C14 123.1(9) . .
C15 C13 C11 118.8(8) . .
C14 C13 C11 85.9(8) . .
C12 C14 C20 120.4(9) . .
C12 C14 C13 91.7(8) . .
C20 C14 C13 119.2(9) . .
N3 C15 C16 120.9(9) . .
N3 C15 C13 114.6(8) . .
C16 C15 C13 123.7(10) . .
C17 C16 C15 119.3(12) . .
C18 C17 C16 121.5(14) . .
C17 C18 C19 120.1(13) . .
N3 C19 C18 115.9(11) . .
N4 C20 C21 121.0(11) . .
N4 C20 C14 117.8(9) . .
C21 C20 C14 121.1(10) . .
C22 C21 C20 119.1(13) . .
C21 C22 C23 121.8(15) . .
C22 C23 C24 117.7(15) . .
N4 C24 C23 121.3(14) . .
N5 C25 C26 121.4(9) . .
C27 C26 C25 120.4(10) . .
C26 C27 C28 116.0(9) . .
C26 C27 C35 123.0(9) . .
C28 C27 C35 120.9(9) . .
C29 C28 C27 119.5(9) . .
N5 C29 C28 125.9(9) . .
C31 C30 N6 118.8(13) 2_655 .
C30 C31 C32 123.6(14) 3_665 .
C33 C32 C31 111.8(11) . .
C33 C32 C36 126.1(10) . .
C31 C32 C36 122.1(12) . .
C34 C33 C32 123.2(10) 3_665 .
N6 C34 C33 122.4(13) . 2_655
C37 C35 C27 114.6(9) . .
C37 C35 C36 90.3(8) . .
C27 C35 C36 121.1(9) . .
C32 C36 C35 122.9(10) . .
C32 C36 C38 120.1(10) . .
C35 C36 C38 89.6(9) . .
C35 C37 C39 119.1(10) . .
C35 C37 C38 93.5(8) . .
C39 C37 C38 119.1(10) . .
C44 C38 C37 122.5(10) . .
C44 C38 C36 117.5(10) . .
C37 C38 C36 86.3(8) . .
N7 C39 C40 120.6(12) . .
N7 C39 C37 117.3(12) . .
C40 C39 C37 122.1(13) . .
C41 C40 C39 120.3(13) . .
C40 C41 C42 118.5(14) . .
C43 C42 C41 116.6(13) . .
C42 C43 N7 128.7(15) . .
N8 C44 C45 119.9(12) . .
N8 C44 C38 116.3(11) . .
C45 C44 C38 123.4(12) . .
C44 C45 C46 117.5(15) . .
C47 C46 C45 119.2(14) . .
C46 C47 C48 118.3(15) . .
N8 C48 C47 121.8(15) . .
C50 C49 S1 124.5(13) . .
C55 C50 C49 126.4(17) . .
C55 C50 C56 104.6(14) . .
C49 C50 C56 114.3(12) . .
C55 C50 C51 94.1(10) . .
C49 C50 C51 116.2(13) . .
C56 C50 C51 95.7(13) . .
C52 C51 C50 106.6(14) . .
C51 C52 C53 103.0(16) . .
C54 C53 C52 109(2) . .
C54 C53 C56 98.6(16) . .
C52 C53 C56 102.1(16) . .
C53 C54 C55 102.4(15) . .
O4 C55 C50 128(3) . .
O4 C55 C54 119(2) . .
C50 C55 C54 106.2(15) . .
C57 C56 C53 112.5(18) . .
C57 C56 C50 119.5(15) . .
C53 C56 C50 97.8(12) . .
C57 C56 C58 107.3(18) . .
C53 C56 C58 113.4(16) . .
C50 C56 C58 106.3(15) . .
C60 C59 S2 119.6(9) . .
C65 C60 C59 116.8(14) . .
C65 C60 C66 103.3(13) . .
C59 C60 C66 115.6(11) . .
C65 C60 C61 101.1(11) . .
C59 C60 C61 119.2(12) . .
C66 C60 C61 97.8(11) . .
C62 C61 C60 103.7(12) . .
C63 C62 C61 104.4(11) . .
C64 C63 C66 100.5(13) . .
C64 C63 C62 105.8(14) . .
C66 C63 C62 102.5(13) . .
C63 C64 C65 103.1(13) . .
O8 C65 C60 129.0(17) . .
O8 C65 C64 124.1(18) . .
C60 C65 C64 106.3(13) . .
C67 C66 C63 113.5(14) . .
C67 C66 C60 117.6(16) . .
C63 C66 C60 96.4(10) . .
C67 C66 C68 111.1(15) . .
C63 C66 C68 112.6(15) . .
C60 C66 C68 104.7(13) . .
N9 C69 C70 175(2) . .
N10 C71 C72 176(2) . .
N11 C73 C74 173(5) . .
N13 C77 C78 180.000(4) . .
O17 Cl4 O17 108.2(14) . 6_557
O17 Cl4 O16 118.1(9) . 6_557
O17 Cl4 O16 104.1(7) 6_557 6_557
O17 Cl4 O16 104.1(7) . .
O17 Cl4 O16 118.1(9) 6_557 .
O16 Cl4 O16 105.0(12) 6_557 .
O19 Cl5 O18 108.1(12) . .
O19 Cl5 O18 108.1(12) . 2_655
O18 Cl5 O18 110.8(12) . 2_655
O19 Cl5 O18 108.1(12) . 3_665
O18 Cl5 O18 110.8(12) . 3_665
O18 Cl5 O18 110.8(12) 2_655 3_665
O20 Cl6 O21 107.6(12) . 2_655
O20 Cl6 O21 107.6(12) . 3_665
O21 Cl6 O21 111.3(11) 2_655 3_665
O20 Cl6 O21 107.6(12) . .
O21 Cl6 O21 111.3(11) 2_655 .
O21 Cl6 O21 111.3(11) 3_665 .
O22 Cl7 O22 112.7(15) 17_655 .
O22 Cl7 O23 106.7(10) 17_655 17_655
O22 Cl7 O23 110.4(9) . 17_655
O22 Cl7 O23 110.4(9) 17_655 .
O22 Cl7 O23 106.7(10) . .
O23 Cl7 O23 109.8(15) 17_655 .
O2E C4E C3E 120.9(18) . .
C5E O2E C4E 119.0(16) . .
O2E C5E C6E 121.1(19) . .
N12 C75 C76 152(4) . .
C79 N14 N14 154(6) . 16_545
N14 C79 C80 164(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.027(11) .
Cu1 N8 2.043(10) .
Cu1 N7 2.062(11) .
Cu1 N6 2.084(9) .
Cu1 O1 2.197(9) .
Cu2 N5 1.994(8) 2_655
Cu2 N4 2.004(9) .
Cu2 N2 2.008(8) 2_655
Cu2 N3 2.047(9) .
Cu2 O5 2.186(7) .
Cl1 O9 1.434(9) .
Cl1 O11 1.446(7) 3_665
Cl1 O11 1.446(7) 2_655
Cl1 O11 1.446(7) .
Cl2 O12 1.383(7) .
Cl2 O10 1.402(9) 2_655
Cl2 O10 1.402(9) .
Cl2 O10 1.402(9) 3_665
Cl3 Cl3A 0.467(14) 11
Cl3 O15A 1.26(3) .
Cl3 O14A 1.416(17) .
Cl3 O14A 1.416(17) 11
Cl3 O14B 1.439(6) 11
Cl3 O14B 1.439(6) .
Cl3 O15B 1.439(6) .
Cl3 O15B 1.439(6) 11
Cl3 O16A 1.904(14) .
Cl3 O16A 1.904(14) 11
S1 O2 1.296(13) .
S1 O1 1.355(10) .
S1 O3 1.519(13) .
S1 C49 1.697(17) .
S2 O7 1.409(9) .
S2 O6 1.462(8) .
S2 O5 1.493(8) .
S2 C59 1.808(14) .
O4 C55 1.15(3) .
Cl3A Cl3A 0.91(3) 11
Cl3A O14A 1.432(10) 11
Cl3A O15A 1.432(10) .
Cl3A O14A 1.437(10) .
Cl3A O16A 1.446(10) .
O14A Cl3A 1.432(10) 11
O15A Cl3A 1.433(10) 11
N1 C1 1.319(13) .
N1 C5 1.352(16) .
N2 C6 1.295(12) .
N2 C10 1.348(14) .
N2 Cu2 2.008(8) 3_665
N3 C15 1.337(13) .
N3 C19 1.347(15) .
N4 C20 1.335(14) .
N4 C24 1.375(15) .
N5 C29 1.327(12) .
N5 C25 1.358(13) .
N5 Cu2 1.994(8) 3_665
N6 C34 1.261(16) .
N6 C30 1.424(18) .
N7 C43 1.320(16) .
N7 C39 1.326(18) .
N8 C48 1.254(16) .
N8 C44 1.361(16) .
N9 C69 1.082(19) .
N13 C77 1.143(10) .
C1 C2 1.339(15) .
C2 C3 1.386(15) .
C3 C4 1.418(16) .
C3 C11 1.475(16) .
C4 C5 1.399(19) .
C6 C7 1.390(14) .
C7 C8 1.329(14) .
C8 C9 1.425(16) .
C8 C12 1.544(13) .
C9 C10 1.483(17) .
C11 C12 1.541(16) .
C11 C13 1.622(14) .
C12 C14 1.480(14) .
C13 C15 1.461(14) .
C13 C14 1.591(14) .
C14 C20 1.545(15) .
C15 C16 1.389(15) .
C16 C17 1.374(18) .
C17 C18 1.26(2) .
C18 C19 1.520(19) .
C20 C21 1.386(17) .
C21 C22 1.351(18) .
C22 C23 1.35(2) .
C23 C24 1.383(19) .
C25 C26 1.399(15) .
C26 C27 1.398(14) .
C27 C28 1.406(15) .
C27 C35 1.504(14) .
C28 C29 1.343(15) .
C30 C31 1.288(18) 2_655
C31 C30 1.288(18) 3_665
C31 C32 1.421(18) .
C32 C33 1.420(16) .
C32 C36 1.450(17) .
C33 C34 1.308(16) 3_665
C34 C33 1.308(16) 2_655
C35 C37 1.496(16) .
C35 C36 1.592(15) .
C36 C38 1.607(15) .
C37 C39 1.576(16) .
C37 C38 1.597(17) .
C38 C44 1.448(16) .
C39 C40 1.384(19) .
C40 C41 1.318(18) .
C41 C42 1.39(2) .
C42 C43 1.27(2) .
C44 C45 1.377(18) .
C45 C46 1.44(2) .
C46 C47 1.34(2) .
C47 C48 1.42(2) .
C49 C50 1.465(17) .
C50 C55 1.45(2) .
C50 C56 1.575(16) .
C50 C51 1.682(19) .
C51 C52 1.52(2) .
C52 C53 1.542(9) .
C53 C54 1.532(9) .
C53 C56 1.55(2) .
C54 C55 1.58(3) .
C56 C57 1.44(3) .
C56 C58 1.65(2) .
O8 C65 1.200(18) .
C59 C60 1.480(16) .
C60 C65 1.45(2) .
C60 C66 1.578(15) .
C60 C61 1.655(18) .
C61 C62 1.542(19) .
C62 C63 1.539(9) .
C63 C64 1.535(9) .
C63 C66 1.537(19) .
C64 C65 1.56(2) .
C66 C67 1.45(2) .
C66 C68 1.64(2) .
C69 C70 1.48(2) .
N10 C71 1.241(17) .
C71 C72 1.358(18) .
N11 C73 1.177(19) .
C73 C74 1.40(2) .
C77 C78 1.435(13) .
Cl4 O17 1.375(8) .
Cl4 O17 1.375(8) 6_557
Cl4 O16 1.427(8) 6_557
Cl4 O16 1.427(8) .
Cl5 O19 1.393(11) .
Cl5 O18 1.59(3) .
Cl5 O18 1.59(3) 2_655
Cl5 O18 1.59(3) 3_665
Cl6 O20 1.388(11) .
Cl6 O21 1.46(4) 2_655
Cl6 O21 1.46(4) 3_665
Cl6 O21 1.46(4) .
Cl7 O22 1.441(8) 17_655
Cl7 O22 1.441(8) .
Cl7 O23 1.457(9) 17_655
Cl7 O23 1.457(9) .
C3E C4E 1.535(10) .
C4E O2E 1.461(10) .
O2E C5E 1.458(10) .
C5E C6E 1.517(10) .
N12 C75 1.201(19) .
C75 C76 1.42(2) .
N14 C79 1.110(10) .
N14 N14 1.59(9) 16_545
C79 C80 1.457(10) .
