#------------------------------------------------------------------------------
#$Date: 2019-05-21 14:26:13 +0300 (Tue, 21 May 2019) $
#$Revision: 215354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/86/4108627.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_4108627
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         5266.21
_chemical_name_common            4
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            73835
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             16476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1522P)²+136.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2600
_reflns_number_gt                10155
_reflns_number_total             15576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_001_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 This is the suppossed optimal structure, hence _cod_suboptimal_structure
 has been set to no

 Replacing the _cod_related_suboptimal_structure data name with the shorter
 version (_cod_related_suboptimal_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 an optimal one should
 be derived from the absence 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_suboptimal_struct   4108592
_cod_database_code               4108627
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 0.53609(4) 0.79494(4) 0.99278(3) 0.0556(4) Uani 1 1 d . A .
Cu2 Cu 0.41113(4) 0.87123(4) 0.84211(3) 0.0447(3) Uani 1 1 d . . .
Cl1 Cl 0.3333 0.6667 0.86364(18) 0.097(2) Uani 1 3 d SD . .
O9 O 0.3333 0.6667 0.8326(2) 0.070(3) Uani 1 3 d SD . .
O11 O 0.3468(3) 0.6323(3) 0.87392(19) 0.0716(18) Uani 1 1 d D . .
Cl2 Cl 0.3333 0.6667 0.7768(6) 0.245(15) Uani 0.50 3 d SPD . .
O10 O 0.3558(8) 0.7099(6) 0.7926(6) 0.157(5) Uani 0.50 1 d PDU . .
O12 O 0.3333 0.6667 0.7466(6) 0.134(2) Uani 0.50 3 d SPD . .
Cl3 Cl 0.6667 0.8937(3) 0.8333 0.058(3) Uani 0.50 2 d SPD . .
S1 S 0.59818(17) 0.91383(15) 1.01262(10) 0.0607(10) Uani 0.67 1 d P A 1
O3 O 0.5674(4) 0.9248(4) 1.0276(3) 0.082(3) Uani 0.67 1 d P A 1
O3A O 0.678(2) 0.925(2) 0.9795(7) 0.24(3) Uani 0.33 1 d PDU A 2
S1A S 0.6228(5) 0.9167(3) 1.0008(3) 0.074(3) Uani 0.33 1 d P A 2
C49A C 0.6522(6) 0.9485(5) 1.0297(4) 0.111(5) Uani 0.33 1 d PD A 2
H49A H 0.6845 0.9715 1.0221 0.133 Uiso 0.33 1 calc PR A 2
H49B H 0.6369 0.9679 1.0340 0.133 Uiso 0.33 1 calc PR A 2
S2 S 0.37514(12) 0.95607(11) 0.83240(9) 0.0756(9) Uani 1 1 d . . .
O1 O 0.5859(3) 0.8661(3) 1.0122(2) 0.087(3) Uani 1 1 d . . .
O2 O 0.6046(4) 0.9305(4) 0.9819(3) 0.111(3) Uani 1 1 d . . .
O4 O 0.7096(7) 0.9001(7) 1.0464(5) 0.206(7) Uani 1 1 d . . .
O5 O 0.3901(2) 0.9213(2) 0.82432(17) 0.0587(18) Uani 1 1 d . . .
O6 O 0.3342(4) 0.9358(3) 0.8520(2) 0.088(3) Uani 1 1 d . . .
O7 O 0.4148(3) 1.0008(2) 0.8422(2) 0.093(3) Uani 1 1 d . . .
O14B O 0.6613(7) 0.9164(6) 0.8586(2) 0.157(5) Uani 0.50 1 d PD B 4
O15B O 0.7090(3) 0.8897(6) 0.8375(5) 0.157(5) Uani 0.50 1 d PD B 4
Cl3A Cl 0.6766(5) 0.8978(5) 0.8402(3) 0.058(3) Uani 0.25 1 d PD . 5
O14A O 0.6981(6) 0.8867(6) 0.8162(4) 0.157(5) Uani 0.50 1 d PD . 5
O15A O 0.6667 0.9354(5) 0.8333 0.157(5) Uani 0.50 2 d SPD . 5
O16A O 0.7111(10) 0.9167(10) 0.8637(6) 0.157(5) Uani 0.25 1 d PD B 5
N1 N 0.5360(3) 0.8044(3) 0.94979(19) 0.050(2) Uani 1 1 d . . .
N2 N 0.4728(3) 0.6575(2) 0.83859(17) 0.0386(17) Uani 1 1 d U . .
N3 N 0.4815(3) 0.9243(3) 0.8457(2) 0.055(2) Uani 1 1 d . A .
N4 N 0.4282(3) 0.8525(3) 0.80480(19) 0.050(2) Uani 1 1 d . . .
N5 N 0.4696(3) 0.5992(2) 0.88565(18) 0.0416(17) Uani 1 1 d . . .
N6 N 0.4810(4) 0.8083(4) 0.9959(2) 0.062(2) Uani 1 1 d . . .
N7 N 0.5895(3) 0.7782(3) 0.9906(2) 0.059(2) Uani 1 1 d . . .
N8 N 0.5157(3) 0.7571(3) 1.0310(2) 0.059(2) Uani 1 1 d . . .
N9 N 0.5839(5) 0.7403(5) 0.9138(2) 0.098(4) Uani 1 1 d . . .
N12 N 0.6667 1.1092(16) 0.8333 0.338(15) Uani 0.67 2 d SPD . .
C1 C 0.4953(3) 0.7777(3) 0.9335(2) 0.051(3) Uani 1 1 d . A .
H1 H 0.4678 0.7520 0.9425 0.061 Uiso 1 1 calc R . .
C2 C 0.4933(3) 0.7872(3) 0.9044(2) 0.049(2) Uani 1 1 d U . .
H2 H 0.4641 0.7690 0.8939 0.058 Uiso 1 1 calc R A .
C3 C 0.5337(3) 0.8235(3) 0.8904(2) 0.048(2) Uani 1 1 d . A .
C4 C 0.5759(3) 0.8484(4) 0.9067(3) 0.059(3) Uani 1 1 d . . .
H4 H 0.6047 0.8723 0.8978 0.071 Uiso 1 1 calc R A .
C5 C 0.5753(4) 0.8382(4) 0.9361(3) 0.060(3) Uani 1 1 d . A .
H5 H 0.6041 0.8559 0.9469 0.072 Uiso 1 1 calc R . .
C6 C 0.4425(4) 0.6689(3) 0.8296(2) 0.052(2) Uani 1 1 d . . .
H6 H 0.4123 0.6437 0.8230 0.062 Uiso 1 1 calc R . .
C7 C 0.4501(3) 0.7152(3) 0.8287(2) 0.042(2) Uani 1 1 d U . .
H7 H 0.4246 0.7205 0.8234 0.050 Uiso 1 1 calc R . .
C8 C 0.4945(3) 0.7534(3) 0.8355(3) 0.045(2) Uani 1 1 d . . .
C9 C 0.5293(4) 0.7421(4) 0.8451(3) 0.061(3) Uani 1 1 d . . .
H9 H 0.5603 0.7668 0.8510 0.074 Uiso 1 1 calc R . .
C10 C 0.5169(3) 0.6924(4) 0.8458(3) 0.061(3) Uani 1 1 d . . .
H10 H 0.5404 0.6843 0.8514 0.073 Uiso 1 1 calc R . .
C11 C 0.5332(3) 0.8399(4) 0.8597(2) 0.050(2) Uani 1 1 d U . .
H11 H 0.5662 0.8661 0.8542 0.060 Uiso 1 1 calc R A .
C12 C 0.5088(3) 0.8061(3) 0.8334(2) 0.046(2) Uani 1 1 d . A .
H12 H 0.5294 0.8203 0.8158 0.055 Uiso 1 1 calc R . .
C13 C 0.4959(3) 0.8591(3) 0.8572(2) 0.042(2) Uani 1 1 d U A .
H13 H 0.4760 0.8510 0.8753 0.051 Uiso 1 1 calc R . .
C14 C 0.4680(3) 0.8176(3) 0.8328(2) 0.042(2) Uani 1 1 d . . .
H14 H 0.4385 0.7903 0.8416 0.050 Uiso 1 1 calc R A .
C15 C 0.5154(3) 0.9113(3) 0.8493(2) 0.049(2) Uani 1 1 d U . .
C16 C 0.5626(4) 0.9449(4) 0.8504(3) 0.073(4) Uani 1 1 d . A .
H16 H 0.5858 0.9353 0.8538 0.087 Uiso 1 1 calc R . .
C17 C 0.5782(4) 0.9942(4) 0.8464(4) 0.088(5) Uani 1 1 d . . .
H17 H 0.6114 1.0179 0.8467 0.106 Uiso 1 1 calc R A .
C18 C 0.5452(5) 1.0060(4) 0.8422(3) 0.084(4) Uani 1 1 d U A .
H18 H 0.5540 1.0387 0.8392 0.100 Uiso 1 1 calc R . .
C19 C 0.4967(5) 0.9700(5) 0.8423(4) 0.084(4) Uani 1 1 d . . .
H19 H 0.4732 0.9795 0.8397 0.101 Uiso 1 1 calc R A .
C20 C 0.4549(4) 0.8311(3) 0.8039(2) 0.049(2) Uani 1 1 d . A .
C21 C 0.4652(5) 0.8171(5) 0.7775(3) 0.069(3) Uani 1 1 d . . .
H21 H 0.4822 0.8001 0.7773 0.083 Uiso 1 1 calc R A .
C22 C 0.4521(5) 0.8268(6) 0.7533(3) 0.084(4) Uani 1 1 d . A .
H22 H 0.4625 0.8194 0.7357 0.101 Uiso 1 1 calc R . .
C23 C 0.4233(5) 0.8476(5) 0.7521(3) 0.081(4) Uani 1 1 d . . .
H23 H 0.4116 0.8533 0.7344 0.097 Uiso 1 1 calc R A .
C24 C 0.4133(4) 0.8592(4) 0.7787(3) 0.070(3) Uani 1 1 d . A .
H24 H 0.3936 0.8736 0.7789 0.084 Uiso 1 1 calc R . .
C25 C 0.4462(3) 0.6155(3) 0.9013(2) 0.047(2) Uani 1 1 d . . .
H25 H 0.4211 0.6181 0.8921 0.056 Uiso 1 1 calc R . .
C26 C 0.4556(3) 0.6286(3) 0.9295(2) 0.043(2) Uani 1 1 d . . .
H26 H 0.4370 0.6393 0.9397 0.052 Uiso 1 1 calc R . .
C27 C 0.4935(3) 0.6262(3) 0.9438(2) 0.043(2) Uani 1 1 d U . .
C28 C 0.5169(3) 0.6084(4) 0.9273(2) 0.053(3) Uani 1 1 d . . .
H28 H 0.5423 0.6055 0.9358 0.064 Uiso 1 1 calc R . .
C29 C 0.5046(4) 0.5949(3) 0.8993(2) 0.050(2) Uani 1 1 d U . .
H29 H 0.5211 0.5821 0.8888 0.060 Uiso 1 1 calc R . .
C30 C 0.4347(4) 0.7763(4) 1.0073(3) 0.059(3) Uani 1 1 d . A .
H30 H 0.4287 0.7457 1.0137 0.071 Uiso 1 1 calc R . .
C31 C 0.3874(4) 0.6012(4) 1.0096(3) 0.064(3) Uani 1 1 d . . .
H31 H 0.3954 0.6308 1.0187 0.077 Uiso 1 1 calc R . .
C32 C 0.4227(3) 0.5931(4) 0.9980(2) 0.048(3) Uani 1 1 d . . .
C33 C 0.4099(3) 0.5478(3) 0.9861(2) 0.048(2) Uani 1 1 d . . .
H33 H 0.4338 0.5419 0.9783 0.058 Uiso 1 1 calc R . .
C34 C 0.4887(4) 0.8496(4) 0.9860(2) 0.059(3) Uani 1 1 d . A .
H34 H 0.5196 0.8718 0.9786 0.071 Uiso 1 1 calc R . .
C35 C 0.5103(3) 0.6449(3) 0.9730(2) 0.046(2) Uani 1 1 d . A .
H35 H 0.5373 0.6395 0.9786 0.055 Uiso 1 1 calc R . .
C36 C 0.4748(4) 0.6327(4) 0.9995(2) 0.051(2) Uani 1 1 d . . .
H36 H 0.4897 0.6258 1.0166 0.061 Uiso 1 1 calc R . .
C37 C 0.5255(3) 0.6986(4) 0.9777(3) 0.054(3) Uani 1 1 d . . .
H37 H 0.5157 0.7101 0.9602 0.065 Uiso 1 1 calc R A .
C38 C 0.4880(3) 0.6869(3) 1.0016(2) 0.044(2) Uani 1 1 d . A .
H38 H 0.4608 0.6895 0.9930 0.052 Uiso 1 1 calc R . .
C39 C 0.5783(4) 0.7334(4) 0.9837(3) 0.062(3) Uani 1 1 d . A .
C40 C 0.6147(4) 0.7219(5) 0.9821(3) 0.073(4) Uani 1 1 d . . .
H40 H 0.6065 0.6894 0.9788 0.088 Uiso 1 1 calc R A .
C41 C 0.6602(4) 0.7548(5) 0.9850(4) 0.087(4) Uani 1 1 d . A .
H41 H 0.6847 0.7466 0.9830 0.105 Uiso 1 1 calc R . .
C42 C 0.6718(5) 0.8012(5) 0.9911(4) 0.087(4) Uani 1 1 d . . .
H42 H 0.7045 0.8256 0.9931 0.104 Uiso 1 1 calc R A .
C43 C 0.6363(4) 0.8121(4) 0.9942(3) 0.067(3) Uani 1 1 d . A .
H43 H 0.6443 0.8441 0.9990 0.080 Uiso 1 1 calc R . .
C44 C 0.4979(4) 0.7089(4) 1.0305(3) 0.061(3) Uani 1 1 d . A .
C45 C 0.4895(5) 0.6835(5) 1.0569(3) 0.074(3) Uani 1 1 d . . .
H45 H 0.4781 0.6499 1.0574 0.089 Uiso 1 1 calc R A .
C46 C 0.4995(6) 0.7122(6) 1.0837(3) 0.097(5) Uani 1 1 d . A .
H46 H 0.4935 0.6975 1.1023 0.117 Uiso 1 1 calc R . .
C47 C 0.5177(7) 0.7606(6) 1.0807(4) 0.103(5) Uani 1 1 d . . .
H47 H 0.5247 0.7790 1.0980 0.124 Uiso 1 1 calc R A .
C48 C 0.5265(5) 0.7845(5) 1.0553(3) 0.076(3) Uani 1 1 d . A .
H48 H 0.5396 0.8184 1.0545 0.092 Uiso 1 1 calc R . .
C49 C 0.6522(6) 0.9485(5) 1.0297(4) 0.111(5) Uani 0.67 1 d P A 1
H49C H 0.6775 0.9504 1.0165 0.133 Uiso 0.67 1 calc PR A 1
H49D H 0.6571 0.9814 1.0312 0.133 Uiso 0.67 1 calc PR A 1
C50 C 0.6625(4) 0.9356(4) 1.0594(3) 0.103(5) Uani 1 1 d D . .
C51 C 0.6172(6) 0.8954(6) 1.0779(4) 0.170(9) Uani 1 1 d DU A .
H51A H 0.5874 0.8954 1.0725 0.204 Uiso 1 1 calc R . .
H51B H 0.6126 0.8630 1.0741 0.204 Uiso 1 1 calc R . .
C52 C 0.6291(7) 0.9088(6) 1.1102(4) 0.28(2) Uani 1 1 d D . .
H52A H 0.6261 0.8814 1.1217 0.334 Uiso 1 1 calc R A .
H52B H 0.6083 0.9203 1.1188 0.334 Uiso 1 1 calc R . .
C53 C 0.6819(8) 0.9497(6) 1.1078(3) 0.184(11) Uani 1 1 d D A .
H53 H 0.6965 0.9689 1.1258 0.220 Uiso 1 1 calc R . .
C54 C 0.7078(9) 0.9204(9) 1.0947(5) 0.182(11) Uani 1 1 d D . .
H54A H 0.7432 0.9394 1.0967 0.219 Uiso 1 1 calc R A .
H54B H 0.6956 0.8889 1.1043 0.219 Uiso 1 1 calc R . .
C55 C 0.6934(8) 0.9148(6) 1.0646(5) 0.192(12) Uani 1 1 d DU A .
C56 C 0.6820(5) 0.9774(4) 1.0818(3) 0.109(5) Uani 1 1 d D A .
C57 C 0.6530(9) 1.0024(7) 1.0849(4) 0.179(10) Uani 1 1 d D . .
H57A H 0.6511 1.0156 1.0661 0.268 Uiso 1 1 calc R A .
H57B H 0.6685 1.0285 1.0991 0.268 Uiso 1 1 calc R . .
H57C H 0.6204 0.9792 1.0916 0.268 Uiso 1 1 calc R . .
C58 C 0.7345(7) 1.0154(7) 1.0708(4) 0.213(13) Uani 1 1 d D . .
H58A H 0.7526 0.9989 1.0666 0.319 Uiso 1 1 calc R A .
H58B H 0.7512 1.0397 1.0859 0.319 Uiso 1 1 calc R . .
H58C H 0.7322 1.0311 1.0531 0.319 Uiso 1 1 calc R . .
O8 O 0.3410(4) 0.8996(4) 0.7547(3) 0.154(5) Uani 1 1 d . . .
C59 C 0.3515(4) 0.9663(6) 0.7980(4) 0.112(6) Uani 1 1 d . . .
H59A H 0.3216 0.9361 0.7932 0.134 Uiso 1 1 calc R . .
H59B H 0.3423 0.9909 0.8018 0.134 Uiso 1 1 calc R . .
C60 C 0.3820(4) 0.9811(4) 0.7726(3) 0.094(4) Uani 1 1 d D . .
C61 C 0.4385(4) 0.9974(5) 0.7740(3) 0.114(6) Uani 1 1 d D . .
H61A H 0.4538 1.0178 0.7913 0.136 Uiso 1 1 calc R . .
H61B H 0.4427 0.9689 0.7751 0.136 Uiso 1 1 calc R . .
C62 C 0.4613(6) 1.0260(6) 0.7459(4) 0.158(10) Uani 1 1 d D . .
H62A H 0.4846 1.0602 0.7500 0.190 Uiso 1 1 calc R . .
H62B H 0.4773 1.0119 0.7345 0.190 Uiso 1 1 calc R . .
C63 C 0.4163(7) 1.0204(8) 0.7301(3) 0.149(9) Uani 1 1 d D . .
H63 H 0.4224 1.0420 0.7131 0.178 Uiso 1 1 calc R . .
C64 C 0.3870(7) 0.9621(7) 0.7232(4) 0.161(9) Uani 1 1 d D . .
H64A H 0.3609 0.9536 0.7089 0.194 Uiso 1 1 calc R . .
H64B H 0.4089 0.9511 0.7159 0.194 Uiso 1 1 calc R . .
C65 C 0.3680(5) 0.9423(5) 0.7514(4) 0.106(5) Uani 1 1 d D . .
C66 C 0.3857(5) 1.0228(4) 0.7537(3) 0.100(5) Uani 1 1 d D . .
C67 C 0.4067(8) 1.0709(6) 0.7687(5) 0.228(17) Uani 1 1 d D . .
H67A H 0.3843 1.0695 0.7837 0.342 Uiso 1 1 calc R . .
H67B H 0.4122 1.0958 0.7545 0.342 Uiso 1 1 calc R . .
H67C H 0.4374 1.0786 0.7778 0.342 Uiso 1 1 calc R . .
C68 C 0.3322(7) 1.0063(8) 0.7437(4) 0.162(10) Uani 1 1 d D . .
H68A H 0.3190 0.9757 0.7332 0.242 Uiso 1 1 calc R . .
H68B H 0.3324 1.0308 0.7309 0.242 Uiso 1 1 calc R . .
H68C H 0.3123 1.0021 0.7608 0.242 Uiso 1 1 calc R . .
C69 C 0.6158(4) 0.7567(4) 0.8995(3) 0.075(3) Uani 1 1 d . . .
C70 C 0.6530(5) 0.7722(5) 0.8794(4) 0.127(7) Uani 1 1 d . . .
H70A H 0.6832 0.7813 0.8895 0.190 Uiso 1 1 calc R . .
H70B H 0.6561 0.8000 0.8688 0.190 Uiso 1 1 calc R . .
H70C H 0.6460 0.7461 0.8657 0.190 Uiso 1 1 calc R . .
N10 N 0.4417(12) 0.4577(15) 0.9610(8) 0.338(15) Uani 1 1 d D . .
C71 C 0.4211(9) 0.4650(10) 0.9429(7) 0.210(9) Uani 1 1 d D . .
C72 C 0.4064(9) 0.4857(11) 0.9210(7) 0.210(9) Uani 1 1 d D . .
H72A H 0.4156 0.4793 0.9019 0.314 Uiso 1 1 calc R . .
H72B H 0.4219 0.5205 0.9241 0.314 Uiso 1 1 calc R . .
H72C H 0.3714 0.4716 0.9217 0.314 Uiso 1 1 calc R . .
N11 N 0.5455(11) 0.7705(12) 1.1517(6) 0.338(15) Uani 1 1 d D . .
C73 C 0.5500(9) 0.7454(8) 1.1662(5) 0.210(9) Uani 1 1 d D . .
C74 C 0.5512(8) 0.7168(9) 1.1903(3) 0.210(9) Uani 1 1 d D . .
H74A H 0.5832 0.7202 1.1916 0.314 Uiso 1 1 calc R . .
H74B H 0.5272 0.6829 1.1871 0.314 Uiso 1 1 calc RD . .
H74C H 0.5440 0.7279 1.2084 0.314 Uiso 1 1 calc R . .
C75 C 0.6667 1.1436(16) 0.8333 0.210(9) Uani 0.67 2 d SPD . .
C76 C 0.6667 1.1886(16) 0.8333 0.210(9) Uani 0.67 2 d SPD . .
H76A H 0.6374 1.1842 0.8428 0.314 Uiso 0.33 1 calc PR . .
H76B H 0.6677 1.1993 0.8133 0.314 Uiso 0.33 1 calc PR . .
H76C H 0.6949 1.2129 0.8439 0.314 Uiso 0.33 1 calc PR . .
Cl4 Cl 0.43722(18) 1.0000 0.0000 0.116(2) Uani 1 2 d SD . 5
O16 O 0.4438(4) 0.9592(3) -0.0021(3) 0.134(2) Uani 1 1 d D . 5
O17 O 0.4062(4) 0.9922(4) -0.0232(2) 0.134(2) Uani 1 1 d D . 5
Cl5 Cl 0.3333 0.6667 1.0435(5) 0.131(6) Uani 0.50 3 d SPD . 6
O18 O 0.3158(8) 0.7015(8) 1.0548(6) 0.134(2) Uani 0.50 1 d P C 6
O19 O 0.3333 0.6667 1.0132(6) 0.134(2) Uani 0.50 3 d SPD D 6
Cl6 Cl 0.3333 0.6667 0.97056(16) 0.0364(15) Uani 0.50 3 d SPD . 7
O20 O 0.3333 0.6667 1.0006(3) 0.134(2) Uani 0.50 3 d SPD E 7
O21 O 0.3841(8) 0.6813(9) 0.9607(7) 0.134(2) Uani 0.50 1 d P F 7
Cl7 Cl 0.3333 0.8497(5) 0.6667 0.117(5) Uani 0.33 2 d SPD . 7
O22 O 0.3691(7) 0.8923(6) 0.6521(5) 0.157(5) Uani 0.33 1 d PD G 7
O23 O 0.3112(8) 0.8124(7) 0.6445(4) 0.157(5) Uani 0.33 1 d PD H 7
O2W O 0.3333 0.7482(12) 0.1667 0.34(3) Uani 1 2 d S . .
C3E C 0.1782(9) 0.7922(11) 0.7490(7) 0.279(13) Uani 1 1 d D I 8
H3E1 H 0.1757 0.8174 0.7594 0.419 Uiso 1 1 calc R I 8
H3E2 H 0.1537 0.7606 0.7562 0.419 Uiso 1 1 calc R I 8
H3E3 H 0.1731 0.7945 0.7282 0.419 Uiso 1 1 calc R I 8
C4E C 0.2281(8) 0.7985(9) 0.7538(8) 0.279(13) Uani 1 1 d D I 8
H4E1 H 0.2498 0.8236 0.7400 0.335 Uiso 1 1 calc R I 8
H4E2 H 0.2382 0.8124 0.7734 0.335 Uiso 1 1 calc R I 8
O2E O 0.2393(8) 0.7599(6) 0.7517(5) 0.36(2) Uani 1 1 d DU I 8
C5E C 0.2901(8) 0.7723(9) 0.7511(8) 0.279(13) Uani 1 1 d D I 8
H5E1 H 0.3037 0.7832 0.7707 0.335 Uiso 1 1 calc R I 8
H5E2 H 0.3076 0.7999 0.7378 0.335 Uiso 1 1 calc R I 8
C6E C 0.3008(9) 0.7323(11) 0.7417(7) 0.279(13) Uani 1 1 d D I 8
H6E1 H 0.3343 0.7469 0.7353 0.419 Uiso 1 1 calc R I 8
H6E2 H 0.2794 0.7139 0.7256 0.419 Uiso 1 1 calc R I 8
H6E3 H 0.2954 0.7108 0.7581 0.419 Uiso 1 1 calc R I 8
O1W O 0.4444(15) 0.8678(12) 0.0823(7) 0.153(15) Uani 0.33 1 d PU J 10
N13 N 0.522(2) 0.842(4) 0.674(2) 0.338(15) Uani 0.33 1 d PD K 11
C77 C 0.4873(19) 0.840(3) 0.673(2) 0.210(9) Uani 0.33 1 d PD K 11
C78 C 0.438(2) 0.831(3) 0.6702(17) 0.210(9) Uani 0.33 1 d PDU K 11
H78A H 0.4386 0.8591 0.6617 0.314 Uiso 0.33 1 calc PR K 11
H78B H 0.4232 0.8246 0.6894 0.314 Uiso 0.33 1 calc PR K 11
H78C H 0.4198 0.8030 0.6576 0.314 Uiso 0.33 1 calc PR K 11
O3W O 0.3333 0.6667 0.957(4) 0.44(7) 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 N6 88.4(3) . .
N1 Cu1 N7 93.2(4) . .
N6 Cu1 N7 177.1(4) . .
N1 Cu1 N8 156.0(4) . .
N6 Cu1 N8 90.6(4) . .
N7 Cu1 N8 86.9(4) . .
N1 Cu1 O1 107.3(4) . .
N6 Cu1 O1 90.5(4) . .
N7 Cu1 O1 91.3(3) . .
N8 Cu1 O1 96.7(4) . .
N4 Cu2 N5 156.7(3) . 2_665
N4 Cu2 N2 90.2(3) . 2_665
N5 Cu2 N2 88.3(3) 2_665 2_665
N4 Cu2 N3 88.1(4) . .
N5 Cu2 N3 92.0(3) 2_665 .
N2 Cu2 N3 176.3(3) 2_665 .
N4 Cu2 O5 97.6(3) . .
N5 Cu2 O5 105.7(3) 2_665 .
N2 Cu2 O5 91.3(3) 2_665 .
N3 Cu2 O5 92.2(3) . .
O9 Cl1 O11 109.0(5) . 3_565
O9 Cl1 O11 109.0(5) . 2_665
O11 Cl1 O11 109.9(5) 3_565 2_665
O9 Cl1 O11 109.0(5) . .
O11 Cl1 O11 109.9(5) 3_565 .
O11 Cl1 O11 109.9(5) 2_665 .
O12 Cl2 O10 121.2(10) . .
O12 Cl2 O10 121.2(10) . 2_665
O10 Cl2 O10 95.6(13) . 2_665
O12 Cl2 O10 121.2(10) . 3_565
O10 Cl2 O10 95.6(13) . 3_565
O10 Cl2 O10 95.6(13) 2_665 3_565
Cl3A Cl3 O15A 94(3) 17_656 .
Cl3A Cl3 O14A 87.2(18) 17_656 .
O15A Cl3 O14A 121.7(9) . .
Cl3A Cl3 O14A 88.7(18) 17_656 17_656
O15A Cl3 O14A 121.7(9) . 17_656
O14A Cl3 O14A 116.5(17) . 17_656
Cl3A Cl3 O14B 60(2) 17_656 17_656
O15A Cl3 O14B 55.2(7) . 17_656
O14A Cl3 O14B 76.8(11) . 17_656
O14A Cl3 O14B 146.1(11) 17_656 17_656
Cl3A Cl3 O14B 126(2) 17_656 .
O15A Cl3 O14B 55.2(6) . .
O14A Cl3 O14B 146.1(11) . .
O14A Cl3 O14B 76.8(11) 17_656 .
O14B Cl3 O14B 110.3(13) 17_656 .
Cl3A Cl3 O15B 127(2) 17_656 .
O15A Cl3 O15B 124.0(6) . .
O14A Cl3 O15B 42.7(12) . .
O14A Cl3 O15B 98.4(10) 17_656 .
O14B Cl3 O15B 110.1(8) 17_656 .
O14B Cl3 O15B 107.2(8) . .
Cl3A Cl3 O15B 48(2) 17_656 17_656
O15A Cl3 O15B 124.0(6) . 17_656
O14A Cl3 O15B 98.4(10) . 17_656
O14A Cl3 O15B 42.7(12) 17_656 17_656
O14B Cl3 O15B 107.2(8) 17_656 17_656
O14B Cl3 O15B 110.1(8) . 17_656
O15B Cl3 O15B 111.9(12) . 17_656
Cl3A Cl3 O16A 177(3) 17_656 .
O15A Cl3 O16A 89.2(9) . .
O14A Cl3 O16A 90.9(9) . .
O14A Cl3 O16A 89.9(9) 17_656 .
O14B Cl3 O16A 122.2(13) 17_656 .
O14B Cl3 O16A 56.7(12) . .
O15B Cl3 O16A 50.6(12) . .
O15B Cl3 O16A 130.5(13) 17_656 .
Cl3A Cl3 O16A 5(2) 17_656 17_656
O15A Cl3 O16A 89.2(9) . 17_656
O14A Cl3 O16A 89.9(9) . 17_656
O14A Cl3 O16A 90.9(9) 17_656 17_656
O14B Cl3 O16A 56.7(12) 17_656 17_656
O14B Cl3 O16A 122.3(13) . 17_656
O15B Cl3 O16A 130.5(13) . 17_656
O15B Cl3 O16A 50.6(12) 17_656 17_656
O16A Cl3 O16A 178.5(19) . 17_656
O1 S1 O3 116.5(7) . .
O1 S1 O2 107.3(7) . .
O3 S1 O2 111.6(8) . .
O2 S1A O1 111.3(10) . .
O2 S1A C49A 124.5(10) . .
O1 S1A C49A 106.1(11) . .
O2 S1A O3A 99(2) . .
O1 S1A O3A 119(2) . .
C49A S1A O3A 97.0(18) . .
C50 C49A S1A 133.9(11) . .
O7 S2 O6 113.8(6) . .
O7 S2 O5 112.2(4) . .
O6 S2 O5 112.6(5) . .
O7 S2 C59 109.2(7) . .
O6 S2 C59 104.6(6) . .
O5 S2 C59 103.7(7) . .
S1 O1 S1A 36.3(5) . .
S1 O1 Cu1 143.9(6) . .
S1A O1 Cu1 136.4(8) . .
S1A O2 S1 38.2(7) . .
S2 O5 Cu2 143.3(5) . .
Cl3A Cl3A O14A 73.6(12) 17_656 17_656
Cl3A Cl3A O15A 72.9(6) 17_656 .
O14A Cl3A O15A 112.7(9) 17_656 .
Cl3A Cl3A O14A 72.2(12) 17_656 .
O14A Cl3A O14A 110.5(13) 17_656 .
O15A Cl3A O14A 112.1(9) . .
Cl3A Cl3A O16A 177.9(11) 17_656 .
O14A Cl3A O16A 107.8(13) 17_656 .
O15A Cl3A O16A 105.0(13) . .
O14A Cl3A O16A 108.5(13) . .
Cl3 O14A Cl3A 17.2(6) . 17_656
Cl3 O14A Cl3A 17.1(6) . .
Cl3A O14A Cl3A 34.2(12) 17_656 .
Cl3 O15A Cl3A 17.1(6) . .
Cl3 O15A Cl3A 17.1(6) . 17_656
Cl3A O15A Cl3A 34.2(12) . 17_656
Cl3A O16A Cl3 1.3(7) . .
C5 N1 C1 117.6(10) . .
C5 N1 Cu1 121.1(7) . .
C1 N1 Cu1 121.2(7) . .
C6 N2 C10 119.0(8) . .
C6 N2 Cu2 124.8(7) . 3_565
C10 N2 Cu2 116.2(6) . 3_565
C19 N3 C15 117.2(9) . .
C19 N3 Cu2 124.1(8) . .
C15 N3 Cu2 118.4(6) . .
C20 N4 C24 115.1(10) . .
C20 N4 Cu2 121.6(7) . .
C24 N4 Cu2 123.3(7) . .
C25 N5 C29 117.0(8) . .
C25 N5 Cu2 122.2(6) . 3_565
C29 N5 Cu2 120.4(7) . 3_565
C34 N6 C30 117.6(10) . .
C34 N6 Cu1 116.7(8) . .
C30 N6 Cu1 125.7(8) . .
C39 N7 C43 119.2(10) . .
C39 N7 Cu1 119.2(7) . .
C43 N7 Cu1 121.4(8) . .
C44 N8 C48 125.4(11) . .
C44 N8 Cu1 119.2(8) . .
C48 N8 Cu1 114.9(8) . .
N1 C1 C2 121.8(10) . .
C1 C2 C3 120.4(9) . .
C2 C3 C4 117.4(10) . .
C2 C3 C11 123.8(9) . .
C4 C3 C11 118.6(9) . .
C5 C4 C3 119.6(10) . .
N1 C5 C4 123.1(10) . .
N2 C6 C7 124.8(9) . .
C8 C7 C6 120.2(9) . .
C7 C8 C9 116.3(9) . .
C7 C8 C12 125.7(8) . .
C9 C8 C12 118.0(9) . .
C8 C9 C10 118.5(10) . .
N2 C10 C9 120.9(9) . .
C3 C11 C12 125.1(8) . .
C3 C11 C13 109.9(8) . .
C12 C11 C13 90.1(7) . .
C8 C12 C14 116.8(8) . .
C8 C12 C11 119.7(9) . .
C14 C12 C11 92.2(7) . .
C15 C13 C11 117.9(7) . .
C15 C13 C14 119.6(8) . .
C11 C13 C14 87.0(7) . .
C20 C14 C12 118.4(8) . .
C20 C14 C13 119.3(8) . .
C12 C14 C13 89.8(7) . .
C16 C15 N3 120.6(9) . .
C16 C15 C13 123.8(9) . .
N3 C15 C13 114.8(8) . .
C15 C16 C17 121.2(10) . .
C18 C17 C16 117.4(11) . .
C17 C18 C19 119.3(10) . .
N3 C19 C18 124.3(11) . .
N4 C20 C21 120.2(10) . .
N4 C20 C14 117.2(9) . .
C21 C20 C14 122.1(9) . .
C22 C21 C20 121.7(11) . .
C21 C22 C23 122.0(13) . .
C24 C23 C22 113.6(12) . .
N4 C24 C23 127.2(11) . .
N5 C25 C26 124.2(8) . .
C25 C26 C27 119.7(9) . .
C28 C27 C26 115.1(9) . .
C28 C27 C35 120.9(8) . .
C26 C27 C35 123.7(9) . .
C29 C28 C27 121.7(9) . .
N5 C29 C28 122.3(9) . .
C31 C30 N6 124.6(10) 2_665 .
C30 C31 C32 117.0(10) 3_565 .
C31 C32 C33 119.9(9) . .
C31 C32 C36 119.1(9) . .
C33 C32 C36 120.9(9) . .
C32 C33 C34 119.0(9) . 3_565
N6 C34 C33 121.7(10) . 2_665
C27 C35 C37 115.4(8) . .
C27 C35 C36 122.6(8) . .
C37 C35 C36 87.4(7) . .
C32 C36 C38 120.3(8) . .
C32 C36 C35 121.8(9) . .
C38 C36 C35 90.6(7) . .
C39 C37 C38 119.9(9) . .
C39 C37 C35 117.2(8) . .
C38 C37 C35 93.1(8) . .
C44 C38 C37 125.5(9) . .
C44 C38 C36 117.4(8) . .
C37 C38 C36 88.4(7) . .
N7 C39 C40 119.4(10) . .
N7 C39 C37 115.8(9) . .
C40 C39 C37 124.8(11) . .
C41 C40 C39 121.5(12) . .
C40 C41 C42 118.9(12) . .
C43 C42 C41 119.7(11) . .
N7 C43 C42 121.1(11) . .
N8 C44 C45 119.5(11) . .
N8 C44 C38 115.6(10) . .
C45 C44 C38 124.9(10) . .
C44 C45 C46 116.2(12) . .
C47 C46 C45 117.5(14) . .
C48 C47 C46 125.6(15) . .
C47 C48 N8 115.7(13) . .
C55 C50 C49A 124.1(13) . .
C55 C50 C56 102.3(10) . .
C49A C50 C56 114.4(9) . .
C55 C50 C51 95.4(10) . .
C49A C50 C51 117.5(12) . .
C56 C50 C51 98.8(9) . .
C52 C51 C50 106.7(11) . .
C51 C52 C53 100.4(11) . .
C56 C53 C52 103.7(12) . .
C56 C53 C54 101.2(13) . .
C52 C53 C54 101.1(12) . .
C55 C54 C53 101.8(11) . .
O4 C55 C54 123(2) . .
O4 C55 C50 126(2) . .
C54 C55 C50 110.2(11) . .
C53 C56 C57 114.9(14) . .
C53 C56 C50 97.9(9) . .
C57 C56 C50 115.7(11) . .
C53 C56 C58 113.4(12) . .
C57 C56 C58 108.8(12) . .
C50 C56 C58 105.5(11) . .
C60 C59 S2 118.6(8) . .
C59 C60 C65 113.0(13) . .
C59 C60 C66 119.1(9) . .
C65 C60 C66 102.6(9) . .
C59 C60 C61 122.7(11) . .
C65 C60 C61 96.8(9) . .
C66 C60 C61 98.8(8) . .
C62 C61 C60 106.2(10) . .
C63 C62 C61 100.9(10) . .
C66 C63 C62 104.5(12) . .
C66 C63 C64 100.6(12) . .
C62 C63 C64 101.2(11) . .
C65 C64 C63 101.7(11) . .
O8 C65 C64 121.2(17) . .
O8 C65 C60 128.4(16) . .
C64 C65 C60 110.1(11) . .
C63 C66 C67 114.8(13) . .
C63 C66 C60 97.6(8) . .
C67 C66 C60 115.2(11) . .
C63 C66 C68 113.5(12) . .
C67 C66 C68 109.3(12) . .
C60 C66 C68 105.7(10) . .
N9 C69 C70 172.8(17) . .
N10 C71 C72 165(3) . .
N11 C73 C74 166(2) . .
N12 C75 C76 180.00(2) . .
O17 Cl4 O17 102.7(10) . 6_675
O17 Cl4 O16 123.6(7) . 6_675
O17 Cl4 O16 101.8(6) 6_675 6_675
O17 Cl4 O16 101.8(6) . .
O17 Cl4 O16 123.6(7) 6_675 .
O16 Cl4 O16 105.4(9) 6_675 .
O19 Cl5 O18 109.3(13) . .
O19 Cl5 O18 109.3(13) . 2_665
O18 Cl5 O18 109.6(14) . 2_665
O19 Cl5 O18 109.3(14) . 3_565
O18 Cl5 O18 109.6(14) . 3_565
O18 Cl5 O18 109.6(13) 2_665 3_565
O20 Cl6 O21 107.3(13) . 2_665
O20 Cl6 O21 107.3(13) . 3_565
O21 Cl6 O21 111.5(12) 2_665 3_565
O20 Cl6 O21 107.3(13) . .
O21 Cl6 O21 111.5(12) 2_665 .
O21 Cl6 O21 111.5(12) 3_565 .
O22 Cl7 O22 113.2(15) 11_556 .
O22 Cl7 O23 106.5(9) 11_556 11_556
O22 Cl7 O23 110.6(9) . 11_556
O22 Cl7 O23 110.6(9) 11_556 .
O22 Cl7 O23 106.5(9) . .
O23 Cl7 O23 109.5(15) 11_556 .
O2E C4E C3E 124.5(16) . .
C4E O2E C5E 118.9(14) . .
O2E C5E C6E 117.2(15) . .
C77 N13 C77 76(8) 10_456 .
N13 C77 N13 61(10) 10_456 .
N13 C77 C77 60(6) 10_456 10_456
N13 C77 C77 44(6) . 10_456
N13 C77 C78 121(10) 10_456 .
N13 C77 C78 172(7) . .
C77 C77 C78 129(7) 10_456 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.003(9) .
Cu1 N6 2.024(10) .
Cu1 N7 2.039(9) .
Cu1 N8 2.052(9) .
Cu1 O1 2.219(8) .
Cu2 N4 1.986(9) .
Cu2 N5 2.031(8) 2_665
Cu2 N2 2.038(7) 2_665
Cu2 N3 2.047(9) .
Cu2 O5 2.192(7) .
Cl1 O9 1.428(8) .
Cl1 O11 1.451(6) 3_565
Cl1 O11 1.451(6) 2_665
Cl1 O11 1.451(6) .
Cl2 O12 1.389(7) .
Cl2 O10 1.406(9) .
Cl2 O10 1.406(9) 2_665
Cl2 O10 1.406(9) 3_565
Cl3 Cl3A 0.422(15) 17_656
Cl3 O15A 1.34(2) .
Cl3 O14A 1.383(12) .
Cl3 O14A 1.383(12) 17_656
Cl3 O14B 1.432(6) 17_656
Cl3 O14B 1.432(6) .
Cl3 O15B 1.440(6) .
Cl3 O15B 1.440(6) 17_656
Cl3 O16A 1.869(14) .
Cl3 O16A 1.869(14) 17_656
S1 O1 1.378(9) .
S1 O3 1.387(12) .
S1 O2 1.489(12) .
O3A S1A 1.93(5) .
S1A O2 1.247(15) .
S1A O1 1.544(16) .
S1A C49A 1.655(19) .
C49A C50 1.51(2) .
S2 O7 1.435(8) .
S2 O6 1.453(9) .
S2 O5 1.465(8) .
S2 C59 1.854(15) .
O4 C55 1.20(2) .
Cl3A Cl3A 0.84(3) 17_656
Cl3A O14A 1.427(10) 17_656
Cl3A O15A 1.431(9) .
Cl3A O14A 1.437(10) .
Cl3A O16A 1.449(10) .
O14A Cl3A 1.427(10) 17_656
O15A Cl3A 1.431(9) 17_656
N1 C5 1.341(14) .
N1 C1 1.374(12) .
N2 C6 1.267(13) .
N2 C10 1.337(13) .
N2 Cu2 2.038(7) 3_565
N3 C19 1.306(15) .
N3 C15 1.356(13) .
N4 C20 1.343(12) .
N4 C24 1.351(14) .
N5 C25 1.323(12) .
N5 C29 1.351(12) .
N5 Cu2 2.031(8) 3_565
N6 C34 1.302(14) .
N6 C30 1.418(15) .
N7 C39 1.333(15) .
N7 C43 1.355(13) .
N8 C44 1.357(13) .
N8 C48 1.358(15) .
N9 C69 1.103(15) .
N12 C75 1.103(4) .
C1 C2 1.384(15) .
C2 C3 1.395(13) .
C3 C4 1.399(14) .
C3 C11 1.512(15) .
C4 C5 1.389(17) .
C6 C7 1.380(14) .
C7 C8 1.374(13) .
C8 C9 1.408(14) .
C8 C12 1.516(13) .
C9 C10 1.439(16) .
C11 C12 1.553(16) .
C11 C13 1.601(13) .
C12 C14 1.531(13) .
C13 C15 1.511(13) .
C13 C14 1.627(13) .
C14 C20 1.520(14) .
C15 C16 1.353(14) .
C16 C17 1.413(15) .
C17 C18 1.305(17) .
C18 C19 1.401(17) .
C20 C21 1.394(16) .
C21 C22 1.280(17) .
C22 C23 1.388(18) .
C23 C24 1.366(19) .
C25 C26 1.355(14) .
C26 C27 1.419(13) .
C27 C28 1.378(14) .
C27 C35 1.460(14) .
C28 C29 1.357(15) .
C30 C31 1.346(15) 2_665
C31 C30 1.346(15) 3_565
C31 C32 1.388(15) .
C32 C33 1.408(14) .
C32 C36 1.515(14) .
C33 C34 1.417(15) 3_565
C34 C33 1.417(15) 2_665
C35 C37 1.555(14) .
C35 C36 1.579(15) .
C36 C38 1.574(14) .
C37 C39 1.520(14) .
C37 C38 1.532(15) .
C38 C44 1.465(16) .
C39 C40 1.395(16) .
C40 C41 1.313(17) .
C41 C42 1.374(17) .
C42 C43 1.357(17) .
C44 C45 1.414(17) .
C45 C46 1.474(19) .
C46 C47 1.37(2) .
C47 C48 1.35(2) .
C50 C55 1.469(18) .
C50 C56 1.553(12) .
C50 C51 1.620(15) .
C51 C52 1.543(17) .
C52 C53 1.55(2) .
C53 C56 1.492(15) .
C53 C54 1.65(2) .
C54 C55 1.44(2) .
C56 C57 1.51(2) .
C56 C58 1.592(19) .
O8 C65 1.210(15) .
C59 C60 1.446(17) .
C60 C65 1.467(18) .
C60 C66 1.553(12) .
C60 C61 1.619(15) .
C61 C62 1.545(17) .
C62 C63 1.54(2) .
C63 C66 1.492(15) .
C63 C64 1.65(2) .
C64 C65 1.44(2) .
C66 C67 1.51(2) .
C66 C68 1.591(18) .
C69 C70 1.395(18) .
N10 C71 1.160(18) .
C71 C72 1.416(19) .
N11 C73 1.113(5) .
C73 C74 1.452(2) .
C75 C76 1.446(4) .
Cl4 O17 1.397(8) .
Cl4 O17 1.397(8) 6_675
Cl4 O16 1.430(7) 6_675
Cl4 O16 1.430(7) .
Cl5 O19 1.397(10) .
Cl5 O18 1.57(2) .
Cl5 O18 1.57(2) 2_665
Cl5 O18 1.57(2) 3_565
Cl6 O20 1.385(10) .
Cl6 O21 1.52(2) 2_665
Cl6 O21 1.52(2) 3_565
Cl6 O21 1.52(2) .
Cl7 O22 1.438(8) 11_556
Cl7 O22 1.438(8) .
Cl7 O23 1.459(8) 11_556
Cl7 O23 1.459(8) .
C3E C4E 1.528(10) .
C4E O2E 1.453(10) .
O2E C5E 1.476(10) .
C5E C6E 1.546(10) .
N13 C77 0.88(10) 10_456
N13 C77 1.103(10) .
C77 N13 0.88(11) 10_456
C77 C77 1.23(11) 10_456
C77 C78 1.453(9) .
