#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339375.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_4339375
loop_
_publ_author_name
'Park, Jaejoon'
'Hong, Seunghee'
'Moon, Dohyun'
'Park, Mira'
'Lee, Kyungjin'
'Kang, Sangmi'
'Zou, Yang'
'John, Rohith P.'
'Kim, Ghyung Hwa'
'Lah, Myoung Soo'
_publ_section_title
;
 Porous metal-organic frameworks based on metal-organic polyhedra with
 nanosized cavities as supramolecular building blocks: two-fold
 interpenetrating primitive cubic networks of [Cu6L8]12+ nanocages.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10208
_journal_page_last               10213
_journal_paper_doi               10.1021/ic7013623
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C228 H221 Cl12 Cu6 N48 O79 S5'
_chemical_formula_weight         5864.47
_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                 110.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.650(8)
_cell_length_b                   26.670(5)
_cell_length_c                   43.877(9)
_cell_measurement_reflns_used    37213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      1.46
_cell_volume                     44694(17)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'DIAMOND 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'platinum coated silicon double crystal'
_diffrn_radiation_source         'Wigler beam line'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            68429
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-scalepack
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         37213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1189P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                18435
_reflns_number_total             37213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013623-file001.cif
_cod_data_source_block           structure2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        44694(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339375
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 0.687665(13) 0.671466(18) 0.172352(11) 0.06166(16) Uani 1 1 d . . .
Cu2 Cu 0.391396(12) 0.43586(2) 0.104244(12) 0.06144(16) Uani 1 1 d . . .
Cu3 Cu 0.599059(14) 0.93798(2) 0.408674(14) 0.07719(19) Uani 1 1 d . . .
O1A O 0.57334(7) 0.66539(12) 0.00489(6) 0.0693(8) Uani 1 1 d . . .
O2A O 0.43160(7) 0.54948(14) -0.02043(9) 0.0842(10) Uani 1 1 d . . .
O3A O 0.43072(8) 0.78577(13) -0.03233(8) 0.0853(9) Uani 1 1 d . . .
N1A N 0.65873(8) 0.64186(11) 0.12911(7) 0.0542(8) Uani 1 1 d . . .
N2A N 0.56069(7) 0.59378(13) 0.02502(7) 0.0580(8) Uani 1 1 d . . .
H2A H 0.5443 0.5742 0.0274 0.070 Uiso 1 1 calc R . .
N3A N 0.38571(8) 0.48030(14) 0.06557(8) 0.0620(9) Uani 1 1 d . . .
N4A N 0.39453(8) 0.60809(14) -0.01639(8) 0.0647(9) Uani 1 1 d . . .
H4A H 0.3906 0.6400 -0.0139 0.078 Uiso 1 1 calc R . .
N5A N 0.42474(9) 0.91189(15) 0.06032(10) 0.0682(9) Uani 1 1 d . . .
N6A N 0.48456(10) 0.80696(15) -0.00246(10) 0.0800(11) Uani 1 1 d . . .
H6A H 0.5060 0.7974 0.0087 0.096 Uiso 1 1 calc R . .
C1A C 0.67339(10) 0.61661(17) 0.11105(10) 0.0666(12) Uani 1 1 d . . .
H1A H 0.6980 0.6118 0.1191 0.080 Uiso 1 1 calc R . .
C2A C 0.65430(10) 0.5972(2) 0.08116(11) 0.0785(14) Uani 1 1 d . . .
H2A1 H 0.6660 0.5807 0.0686 0.094 Uiso 1 1 calc R . .
C3A C 0.61789(9) 0.60149(15) 0.06918(9) 0.0554(10) Uani 1 1 d . . .
C4A C 0.60331(10) 0.62762(18) 0.08801(10) 0.0716(13) Uani 1 1 d . . .
H4A1 H 0.5786 0.6320 0.0809 0.086 Uiso 1 1 calc R . .
C5A C 0.62397(11) 0.64789(19) 0.11729(10) 0.0751(13) Uani 1 1 d . . .
H5A H 0.6131 0.6669 0.1295 0.090 Uiso 1 1 calc R . .
C6A C 0.59689(10) 0.57804(17) 0.03708(10) 0.0686(12) Uani 1 1 d . . .
H6A1 H 0.6079 0.5868 0.0208 0.082 Uiso 1 1 calc R . .
H6A2 H 0.5978 0.5411 0.0395 0.082 Uiso 1 1 calc R . .
C7A C 0.55241(10) 0.63743(17) 0.01049(8) 0.0529(10) Uani 1 1 d . . .
C8A C 0.36523(10) 0.46439(16) 0.03623(10) 0.0599(10) Uani 1 1 d . . .
H8A H 0.3546 0.4323 0.0344 0.072 Uiso 1 1 calc R . .
C9A C 0.35893(10) 0.49293(17) 0.00853(10) 0.0645(11) Uani 1 1 d . . .
H9A H 0.3441 0.4806 -0.0119 0.077 Uiso 1 1 calc R . .
C10A C 0.37433(9) 0.53947(17) 0.01080(9) 0.0588(10) Uani 1 1 d . . .
C11A C 0.39523(11) 0.55581(19) 0.04165(10) 0.0749(13) Uani 1 1 d . . .
H11A H 0.4062 0.5877 0.0440 0.090 Uiso 1 1 calc R . .
C12A C 0.40009(11) 0.5271(2) 0.06823(11) 0.0756(13) Uani 1 1 d . . .
H12A H 0.4137 0.5396 0.0890 0.091 Uiso 1 1 calc R . .
C13A C 0.36697(10) 0.57094(18) -0.01932(10) 0.0696(12) Uani 1 1 d . . .
H13A H 0.3647 0.5487 -0.0380 0.084 Uiso 1 1 calc R . .
H13B H 0.3444 0.5885 -0.0237 0.084 Uiso 1 1 calc R . .
C14A C 0.42552(10) 0.5933(2) -0.01745(9) 0.0624(11) Uani 1 1 d . . .
C15A C 0.43316(16) 0.8640(2) 0.06009(14) 0.0976(17) Uani 1 1 d . . .
H15A H 0.4280 0.8414 0.0746 0.117 Uiso 1 1 calc R . .
C16A C 0.44926(19) 0.8460(2) 0.03915(15) 0.109(2) Uani 1 1 d . . .
H16A H 0.4545 0.8112 0.0393 0.130 Uiso 1 1 calc R . .
C17A C 0.45763(12) 0.87699(18) 0.01839(12) 0.0727(12) Uani 1 1 d . . .
C18A C 0.44516(17) 0.9253(2) 0.01701(15) 0.1023(18) Uani 1 1 d . . .
H18A H 0.4475 0.9479 0.0012 0.123 Uiso 1 1 calc R . .
C19A C 0.42940(16) 0.9407(2) 0.03838(15) 0.0969(17) Uani 1 1 d . . .
H19A H 0.4214 0.9744 0.0371 0.116 Uiso 1 1 calc R . .
C20A C 0.47511(15) 0.8613(2) -0.00498(14) 0.0936(16) Uani 1 1 d . . .
H20A H 0.4593 0.8685 -0.0273 0.112 Uiso 1 1 calc R . .
H20B H 0.4966 0.8815 -0.0010 0.112 Uiso 1 1 calc R . .
C21A C 0.46016(12) 0.77287(18) -0.01724(10) 0.0665(11) Uani 1 1 d . . .
C22A C 0.51410(9) 0.65276(16) 0.00022(8) 0.0496(9) Uani 1 1 d . . .
C23A C 0.48791(9) 0.61715(16) -0.00415(7) 0.0519(10) Uani 1 1 d . . .
H23A H 0.4935 0.5825 -0.0010 0.062 Uiso 1 1 calc R . .
C24A C 0.45260(9) 0.63375(18) -0.01353(9) 0.0588(11) Uani 1 1 d . . .
C25A C 0.44545(10) 0.68433(17) -0.01756(8) 0.0547(10) Uani 1 1 d . . .
H25A H 0.4218 0.6952 -0.0236 0.066 Uiso 1 1 calc R . .
C26A C 0.47138(10) 0.71947(17) -0.01310(8) 0.0568(10) Uani 1 1 d . . .
C27A C 0.50606(10) 0.70284(17) -0.00439(8) 0.0570(10) Uani 1 1 d . . .
H27A H 0.5243 0.7266 -0.0016 0.068 Uiso 1 1 calc R . .
O1B O 0.69569(10) 0.93447(14) 0.17864(11) 0.1064(13) Uani 1 1 d . . .
O3B O 0.68188(7) 0.97038(11) 0.28718(7) 0.0743(8) Uani 1 1 d . . .
N1B N 0.67562(8) 0.74164(12) 0.15416(8) 0.0565(8) Uani 1 1 d . . .
N2B N 0.64364(13) 0.92619(15) 0.13846(10) 0.0897(13) Uani 1 1 d . . .
H2B H 0.6213 0.9342 0.1312 0.108 Uiso 1 1 calc R . .
N3B N 0.43906(9) 0.98856(14) 0.10881(9) 0.0723(10) Uani 1 1 d . . .
N5B N 0.62425(8) 0.96669(14) 0.38042(9) 0.0687(10) Uani 1 1 d . . .
N6B N 0.65849(8) 1.04613(14) 0.28913(9) 0.0651(9) Uani 1 1 d . . .
H6B H 0.6450 1.0706 0.2782 0.078 Uiso 1 1 calc R . .
C1B C 0.68258(10) 0.75695(17) 0.12824(10) 0.0598(10) Uani 1 1 d . . .
H1B H 0.6917 0.7333 0.1170 0.072 Uiso 1 1 calc R . .
C2B C 0.67737(12) 0.80418(18) 0.11725(10) 0.0682(11) Uani 1 1 d . . .
H2B1 H 0.6835 0.8136 0.0990 0.082 Uiso 1 1 calc R . .
C3B C 0.66316(12) 0.83932(17) 0.13240(10) 0.0722(13) Uani 1 1 d . . .
C4B C 0.65466(11) 0.82337(16) 0.15899(10) 0.0639(11) Uani 1 1 d . . .
H4B1 H 0.6442 0.8458 0.1698 0.077 Uiso 1 1 calc R . .
C5B C 0.66160(11) 0.77541(17) 0.16919(10) 0.0652(11) Uani 1 1 d . . .
H5B H 0.6564 0.7650 0.1877 0.078 Uiso 1 1 calc R . .
C6B C 0.65745(19) 0.89264(18) 0.11965(13) 0.1030(19) Uani 1 1 d . . .
H6B1 H 0.6800 0.9062 0.1194 0.124 Uiso 1 1 calc R . .
H6B2 H 0.6410 0.8921 0.0970 0.124 Uiso 1 1 calc R . .
C7B C 0.66447(15) 0.94475(16) 0.16648(14) 0.0796(14) Uani 1 1 d . . .
O21B O 0.56176(10) 1.07137(15) 0.14043(12) 0.1076(15) Uani 0.50 1 d P A 1
N41B N 0.54948(10) 1.07176(14) 0.18748(13) 0.1095(16) Uani 0.50 1 d P A 1
H41B H 0.5544 1.0659 0.2083 0.131 Uiso 0.50 1 calc PR A 1
C81B C 0.47240(12) 0.97346(18) 0.12182(16) 0.106(2) Uani 0.50 1 d P A 1
H81B H 0.4797 0.9414 0.1171 0.127 Uiso 0.50 1 calc PR A 1
C91B C 0.4962(3) 1.0072(5) 0.1427(3) 0.079(4) Uani 0.50 1 d P A 1
H91B H 0.5181 0.9948 0.1566 0.095 Uiso 0.50 1 calc PR A 1
C101 C 0.4888(2) 1.0587(3) 0.1438(3) 0.060(2) Uani 0.50 1 d P A 1
C111 C 0.45745(13) 1.0727(2) 0.11854(19) 0.135(3) Uani 0.50 1 d P A 1
H111 H 0.4543 1.1056 0.1097 0.162 Uiso 0.50 1 calc PR A 1
C131 C 0.5143(2) 1.0978(3) 0.1627(3) 0.095(4) Uani 0.50 1 d P A 1
H13C H 0.5032 1.1186 0.1751 0.114 Uiso 0.50 1 calc PR A 1
H13D H 0.5207 1.1199 0.1475 0.114 Uiso 0.50 1 calc PR A 1
C141 C 0.56923(13) 1.06117(17) 0.16972(18) 0.0901(18) Uani 0.50 1 d P A 1
N42B N 0.56176(10) 1.07137(15) 0.14043(12) 0.1076(15) Uani 0.50 1 d P A 2
H42B H 0.5757 1.0658 0.1292 0.129 Uiso 0.50 1 calc PR A 2
O22B O 0.54948(10) 1.07176(14) 0.18748(13) 0.1095(16) Uani 0.50 1 d P A 2
C82B C 0.47240(12) 0.97346(18) 0.12182(16) 0.106(2) Uani 0.50 1 d P A 2
H82B H 0.4772 0.9403 0.1301 0.127 Uiso 0.50 1 calc PR A 2
C92B C 0.5015(3) 1.0064(4) 0.1236(3) 0.077(3) Uani 0.50 1 d P A 2
H92B H 0.5242 0.9935 0.1267 0.092 Uiso 0.50 1 calc PR A 2
C102 C 0.4947(3) 1.0574(4) 0.1206(3) 0.083(3) Uani 0.50 1 d P A 2
C112 C 0.45745(13) 1.0727(2) 0.11854(19) 0.135(3) Uani 0.50 1 d P A 2
H112 H 0.4524 1.1052 0.1246 0.162 Uiso 0.50 1 calc PR A 2
C132 C 0.5237(2) 1.0959(4) 0.1258(3) 0.095(4) Uani 0.50 1 d P A 2
H13E H 0.5212 1.1222 0.1408 0.113 Uiso 0.50 1 calc PR A 2
H13F H 0.5212 1.1121 0.1048 0.113 Uiso 0.50 1 calc PR A 2
C142 C 0.56923(13) 1.06117(17) 0.16972(18) 0.0901(18) Uani 0.50 1 d P A 2
C12B C 0.43262(11) 1.03784(18) 0.10776(12) 0.0775(13) Uani 1 1 d . A .
H12B H 0.4090 1.0486 0.0988 0.093 Uiso 1 1 calc R B 1
C15B C 0.61116(11) 0.96656(19) 0.34748(12) 0.0800(14) Uani 1 1 d . . .
H15B H 0.5906 0.9476 0.3371 0.096 Uiso 1 1 calc R . .
C16B C 0.62575(11) 0.99178(18) 0.32859(11) 0.0736(13) Uani 1 1 d . . .
H16B H 0.6150 0.9910 0.3057 0.088 Uiso 1 1 calc R . .
C17B C 0.65620(10) 1.01853(15) 0.34247(10) 0.0614(11) Uani 1 1 d . . .
C18B C 0.67155(11) 1.01606(16) 0.37541(11) 0.0644(11) Uani 1 1 d . . .
H18B H 0.6932 1.0325 0.3858 0.077 Uiso 1 1 calc R . .
C19B C 0.65573(11) 0.98977(17) 0.39372(11) 0.0740(13) Uani 1 1 d . . .
H19B H 0.6673 0.9877 0.4165 0.089 Uiso 1 1 calc R . .
C20B C 0.67415(12) 1.04983(18) 0.32389(11) 0.0722(12) Uani 1 1 d . . .
H20C H 0.6738 1.0854 0.3303 0.087 Uiso 1 1 calc R . .
H20D H 0.6989 1.0393 0.3303 0.087 Uiso 1 1 calc R . .
C21B C 0.66406(10) 1.00601(17) 0.27307(12) 0.0634(11) Uani 1 1 d . A .
C22B C 0.64789(11) 0.97690(16) 0.18538(12) 0.0687(12) Uani 1 1 d . . .
C23B C 0.61710(11) 1.00538(16) 0.16971(12) 0.0728(13) Uani 1 1 d . A .
H23B H 0.6071 1.0051 0.1467 0.087 Uiso 1 1 calc R . .
C24B C 0.60203(10) 1.03254(14) 0.18695(11) 0.0647(12) Uani 1 1 d . . .
C25B C 0.61623(9) 1.03397(14) 0.22088(11) 0.0605(11) Uani 1 1 d . A .
H25B H 0.6053 1.0530 0.2331 0.073 Uiso 1 1 calc R . .
C26B C 0.64727(9) 1.00636(15) 0.23659(10) 0.0590(11) Uani 1 1 d . . .
C27B C 0.66160(10) 0.97871(15) 0.21834(11) 0.0588(11) Uani 1 1 d . A .
H27B H 0.6821 0.9598 0.2291 0.071 Uiso 1 1 calc R . .
O1C O 0.80496(8) 0.68421(11) 0.33458(7) 0.0669(7) Uani 1 1 d . . .
O2C O 0.75782(10) 0.80611(13) 0.43689(8) 0.0891(10) Uani 1 1 d . . .
O3C O 0.77607(8) 0.57132(10) 0.44848(8) 0.0704(8) Uani 1 1 d . . .
N1C N 0.71911(8) 0.70157(12) 0.21448(7) 0.0532(8) Uani 1 1 d . . .
N2C N 0.77788(8) 0.75858(12) 0.33186(7) 0.0555(8) Uani 1 1 d . . .
H2C H 0.7663 0.7788 0.3404 0.067 Uiso 1 1 calc R . .
N3C N 0.63884(9) 0.89132(15) 0.42940(9) 0.0682(9) Uani 1 1 d . . .
N4C N 0.72769(9) 0.74875(13) 0.45332(8) 0.0630(9) Uani 1 1 d . . .
H4C H 0.7189 0.7182 0.4510 0.076 Uiso 1 1 calc R . .
N5C N 0.65851(8) 0.45420(13) 0.39916(8) 0.0599(9) Uani 1 1 d . . .
N6C N 0.76625(8) 0.54771(12) 0.39676(8) 0.0584(8) Uani 1 1 d . . .
H6C H 0.7646 0.5569 0.3770 0.070 Uiso 1 1 calc R . .
C1C C 0.74666(10) 0.73078(14) 0.21544(9) 0.0534(10) Uani 1 1 d . . .
H1C H 0.7514 0.7361 0.1959 0.064 Uiso 1 1 calc R . .
C2C C 0.76797(10) 0.75307(15) 0.24330(9) 0.0545(10) Uani 1 1 d . . .
H2C1 H 0.7873 0.7728 0.2429 0.065 Uiso 1 1 calc R . .
C3C C 0.76151(9) 0.74701(13) 0.27212(9) 0.0495(9) Uani 1 1 d . . .
C4C C 0.73392(10) 0.71693(15) 0.27125(9) 0.0545(10) Uani 1 1 d . . .
H4C1 H 0.7286 0.7112 0.2904 0.065 Uiso 1 1 calc R . .
C5C C 0.71352(10) 0.69456(15) 0.24184(9) 0.0565(10) Uani 1 1 d . . .
H5C H 0.6948 0.6733 0.2418 0.068 Uiso 1 1 calc R . .
C6C C 0.78519(10) 0.77327(15) 0.30267(9) 0.0567(10) Uani 1 1 d . . .
H6C1 H 0.8099 0.7653 0.3057 0.068 Uiso 1 1 calc R . .
H6C2 H 0.7821 0.8100 0.2997 0.068 Uiso 1 1 calc R . .
C7C C 0.78913(10) 0.71379(16) 0.34533(9) 0.0537(10) Uani 1 1 d . . .
C8C C 0.65973(12) 0.89618(17) 0.45988(11) 0.0730(12) Uani 1 1 d . . .
H8C H 0.6560 0.9236 0.4721 0.088 Uiso 1 1 calc R . .
C9C C 0.68632(12) 0.86386(17) 0.47461(10) 0.0719(12) Uani 1 1 d . . .
H9C H 0.7016 0.8699 0.4961 0.086 Uiso 1 1 calc R . .
C10C C 0.69075(11) 0.82250(15) 0.45796(9) 0.0601(11) Uani 1 1 d . . .
C11C C 0.66932(11) 0.81689(18) 0.42593(10) 0.0709(12) Uani 1 1 d . . .
H11C H 0.6721 0.7889 0.4137 0.085 Uiso 1 1 calc R . .
C12C C 0.64417(11) 0.8518(2) 0.41220(11) 0.0777(14) Uani 1 1 d . . .
H12C H 0.6300 0.8484 0.3900 0.093 Uiso 1 1 calc R . .
C13C C 0.71901(11) 0.78512(17) 0.47501(9) 0.0668(11) Uani 1 1 d . . .
H13E H 0.7405 0.8038 0.4873 0.080 Uiso 1 1 calc R . .
H13F H 0.7115 0.7662 0.4909 0.080 Uiso 1 1 calc R . .
C14C C 0.74855(12) 0.76241(19) 0.43766(9) 0.0641(11) Uani 1 1 d . . .
C15C C 0.66405(10) 0.49093(17) 0.38003(12) 0.0689(12) Uani 1 1 d . . .
H15C H 0.6445 0.5076 0.3652 0.083 Uiso 1 1 calc R . .
C16C C 0.69700(11) 0.50451(16) 0.38157(12) 0.0712(12) Uani 1 1 d . . .
H16C H 0.6999 0.5305 0.3679 0.085 Uiso 1 1 calc R . .
C17C C 0.72603(10) 0.48086(15) 0.40268(10) 0.0578(10) Uani 1 1 d . . .
C18C C 0.72030(10) 0.44394(16) 0.42172(11) 0.0667(12) Uani 1 1 d . . .
H18C H 0.7395 0.4268 0.4368 0.080 Uiso 1 1 calc R . .
C19C C 0.68621(11) 0.43137(17) 0.41898(11) 0.0686(12) Uani 1 1 d . . .
H19C H 0.6828 0.4049 0.4321 0.082 Uiso 1 1 calc R . .
C20C C 0.76293(10) 0.49489(16) 0.40409(13) 0.0719(12) Uani 1 1 d . . .
H20E H 0.7796 0.4874 0.4260 0.086 Uiso 1 1 calc R . .
H20F H 0.7694 0.4739 0.3884 0.086 Uiso 1 1 calc R . .
C21C C 0.77175(9) 0.58202(15) 0.42015(10) 0.0523(10) Uani 1 1 d . . .
C22C C 0.77891(9) 0.70092(15) 0.37458(9) 0.0523(10) Uani 1 1 d . . .
C23C C 0.76867(10) 0.73591(15) 0.39259(9) 0.0561(10) Uani 1 1 d . . .
H23C H 0.7679 0.7703 0.3867 0.067 Uiso 1 1 calc R . .
C24C C 0.75947(10) 0.72227(15) 0.41897(9) 0.0563(10) Uani 1 1 d . . .
C25C C 0.76085(10) 0.67133(16) 0.42761(9) 0.0585(10) Uani 1 1 d . . .
H25C H 0.7548 0.6612 0.4457 0.070 Uiso 1 1 calc R . .
C26C C 0.77127(9) 0.63569(14) 0.40926(9) 0.0534(10) Uani 1 1 d . . .
C27C C 0.78041(9) 0.64992(15) 0.38326(9) 0.0503(9) Uani 1 1 d . . .
H27C H 0.7877 0.6255 0.3711 0.060 Uiso 1 1 calc R . .
O1D O 0.69068(7) 0.40810(11) 0.17993(8) 0.0716(8) Uani 1 1 d . . .
O2D O 0.66114(7) 0.29077(10) 0.28949(7) 0.0685(8) Uani 1 1 d . . .
O3D O 0.54783(8) 0.28644(14) 0.14919(7) 0.0867(10) Uani 1 1 d . . .
N1D N 0.70154(8) 0.60215(12) 0.19027(7) 0.0564(8) Uani 1 1 d . . .
N2D N 0.70625(8) 0.42304(12) 0.23275(8) 0.0653(9) Uani 1 1 d . . .
H2D H 0.7028 0.4172 0.2512 0.078 Uiso 1 1 calc R . .
N3D N 0.60825(8) 0.38000(13) 0.36511(8) 0.0596(9) Uani 1 1 d . . .
N4D N 0.60367(9) 0.27095(13) 0.27065(9) 0.0664(9) Uani 1 1 d . . .
H4D H 0.5842 0.2681 0.2539 0.080 Uiso 1 1 calc R . .
N5D N 0.43640(8) 0.40678(14) 0.10105(8) 0.0602(9) Uani 1 1 d . . .
N6D N 0.56313(8) 0.34962(15) 0.12436(8) 0.0673(9) Uani 1 1 d . . .
H6D H 0.5783 0.3735 0.1251 0.081 Uiso 1 1 calc R . .
C1D C 0.73489(11) 0.58504(19) 0.19643(12) 0.0793(14) Uani 1 1 d . . .
H1D H 0.7516 0.6058 0.1919 0.095 Uiso 1 1 calc R . .
C2D C 0.74447(12) 0.53750(19) 0.20926(12) 0.0805(14) Uani 1 1 d . . .
H2D1 H 0.7676 0.5262 0.2125 0.097 Uiso 1 1 calc R . .
C3D C 0.72262(9) 0.50668(14) 0.21727(9) 0.0511(9) Uani 1 1 d . . .
C4D C 0.68910(10) 0.52532(16) 0.21145(11) 0.0640(11) Uani 1 1 d . . .
H4D1 H 0.6723 0.5055 0.2165 0.077 Uiso 1 1 calc R . .
C5D C 0.68035(11) 0.57140(17) 0.19862(11) 0.0667(11) Uani 1 1 d . . .
H5D H 0.6572 0.5828 0.1953 0.080 Uiso 1 1 calc R . .
C6D C 0.73452(10) 0.45687(15) 0.23217(11) 0.0689(12) Uani 1 1 d . . .
H6D1 H 0.7481 0.4404 0.2201 0.083 Uiso 1 1 calc R . .
H6D2 H 0.7505 0.4620 0.2547 0.083 Uiso 1 1 calc R . .
C7D C 0.68576(11) 0.40107(16) 0.20546(13) 0.0651(11) Uani 1 1 d . . .
C8D C 0.62184(13) 0.33618(18) 0.37651(11) 0.0721(12) Uani 1 1 d . . .
H8D H 0.6326 0.3330 0.3993 0.087 Uiso 1 1 calc R . .
C9D C 0.62156(12) 0.29440(18) 0.35766(11) 0.0729(12) Uani 1 1 d . . .
H9D H 0.6317 0.2637 0.3674 0.087 Uiso 1 1 calc R . .
C10D C 0.60631(10) 0.29849(16) 0.32475(12) 0.0643(11) Uani 1 1 d . . .
C11D C 0.59173(12) 0.34550(19) 0.31205(11) 0.0769(13) Uani 1 1 d . . .
H11D H 0.5811 0.3500 0.2893 0.092 Uiso 1 1 calc R . .
C12D C 0.59307(11) 0.38451(17) 0.33288(11) 0.0685(11) Uani 1 1 d . . .
H12D H 0.5829 0.4157 0.3242 0.082 Uiso 1 1 calc R . .
C13D C 0.60503(12) 0.25450(16) 0.30255(11) 0.0675(11) Uani 1 1 d . . .
H13G H 0.6260 0.2333 0.3123 0.081 Uiso 1 1 calc R . .
H13H H 0.5841 0.2338 0.3004 0.081 Uiso 1 1 calc R . .
C14D C 0.63269(11) 0.29074(15) 0.26700(10) 0.0613(11) Uani 1 1 d . . .
C15D C 0.46740(11) 0.4149(2) 0.12394(11) 0.0853(15) Uani 1 1 d . . .
H15D H 0.4683 0.4366 0.1414 0.102 Uiso 1 1 calc R . .
C16D C 0.49779(11) 0.3938(2) 0.12374(12) 0.0963(18) Uani 1 1 d . . .
H16D H 0.5189 0.3993 0.1414 0.116 Uiso 1 1 calc R . .
C17D C 0.49785(10) 0.36430(18) 0.09778(9) 0.0653(12) Uani 1 1 d . . .
C18D C 0.46608(10) 0.35620(18) 0.07394(9) 0.0679(12) Uani 1 1 d . . .
H18D H 0.4645 0.3364 0.0555 0.082 Uiso 1 1 calc R . .
C19D C 0.43620(10) 0.37740(18) 0.07712(10) 0.0645(12) Uani 1 1 d . . .
H19D H 0.4143 0.3701 0.0609 0.077 Uiso 1 1 calc R . .
C20D C 0.53147(10) 0.3426(2) 0.09452(10) 0.0760(13) Uani 1 1 d . . .
H20G H 0.5281 0.3063 0.0897 0.091 Uiso 1 1 calc R . .
H20H H 0.5357 0.3589 0.0759 0.091 Uiso 1 1 calc R . .
C21D C 0.56794(10) 0.32051(19) 0.14899(11) 0.0651(11) Uani 1 1 d . . .
C22D C 0.65636(8) 0.36813(14) 0.20705(11) 0.0570(11) Uani 1 1 d . . .
C23D C 0.65663(10) 0.34546(14) 0.23462(10) 0.0552(10) Uani 1 1 d . . .
H23D H 0.6759 0.3514 0.2539 0.066 Uiso 1 1 calc R . .
C24D C 0.62982(9) 0.31347(14) 0.23633(10) 0.0568(11) Uani 1 1 d . . .
C25D C 0.60153(10) 0.30647(15) 0.20713(10) 0.0592(10) Uani 1 1 d . . .
H25D H 0.5829 0.2848 0.2070 0.071 Uiso 1 1 calc R . .
C26D C 0.60026(9) 0.32967(15) 0.17955(11) 0.0591(11) Uani 1 1 d . . .
C27D C 0.62787(10) 0.36047(15) 0.17800(10) 0.0600(10) Uani 1 1 d . . .
H27D H 0.6273 0.3755 0.1582 0.072 Uiso 1 1 calc R . .
S1M S 0.60503(6) 0.67227(8) 0.19777(7) 0.1442(8) Uani 1 1 d . . .
O1M O 0.63842(7) 0.67303(11) 0.19121(6) 0.0647(7) Uani 1 1 d . . .
C1M C 0.5846(2) 0.7324(4) 0.1884(3) 0.199(4) Uani 1 1 d . . .
C2M C 0.6119(3) 0.6657(7) 0.2343(3) 0.287(9) Uani 1 1 d . . .
O2M O 0.41885(7) 0.49171(12) 0.14202(7) 0.0730(8) Uani 1 1 d . . .
C3M C 0.43748(17) 0.5331(3) 0.16160(16) 0.055(2) Uani 0.50 1 d P C 1
H3M1 H 0.4467 0.5229 0.1847 0.066 Uiso 0.50 1 calc PR C 1
H3M2 H 0.4213 0.5617 0.1595 0.066 Uiso 0.50 1 calc PR C 1
C4M C 0.47397(17) 0.5521(2) 0.14811(15) 0.144(2) Uani 0.50 1 d P C 1
S2M2 S 0.48482(8) 0.59286(13) 0.17112(8) 0.1049(10) Uani 0.50 1 d P D 2
O2M2 O 0.47397(17) 0.5521(2) 0.14811(15) 0.144(2) Uani 0.50 1 d P D 2
C3M2 C 0.4880(9) 0.5616(8) 0.2092(4) 0.256(15) Uani 0.50 1 d P D 2
C4M2 C 0.4503(7) 0.6163(8) 0.1694(5) 0.195(8) Uani 0.50 1 d P D 2
S3M S 0.54487(5) 0.85127(8) 0.33992(4) 0.1278(6) Uani 1 1 d . . .
O3M O 0.56858(7) 0.87631(11) 0.36823(7) 0.0783(9) Uani 1 1 d . . .
C5M C 0.5295(3) 0.7947(3) 0.3506(2) 0.179(4) Uani 1 1 d . . .
C6M C 0.5764(3) 0.8222(4) 0.3211(2) 0.189(4) 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
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
N1D Cu1 N1C 90.15(12) . .
N1D Cu1 N1A 90.18(12) . .
N1C Cu1 N1A 176.37(14) . .
N1D Cu1 N1B 177.70(14) . .
N1C Cu1 N1B 89.16(12) . .
N1A Cu1 N1B 90.37(12) . .
N1D Cu1 O1M 92.08(12) . .
N1C Cu1 O1M 91.07(12) . .
N1A Cu1 O1M 92.53(12) . .
N1B Cu1 O1M 90.13(12) . .
N3D Cu2 N3A 166.87(15) 2_655 .
N3D Cu2 N5D 87.87(13) 2_655 .
N3A Cu2 N5D 90.74(13) . .
N3D Cu2 N5C 90.34(13) 2_655 2_655
N3A Cu2 N5C 88.44(13) . 2_655
N5D Cu2 N5C 168.53(15) . 2_655
N3D Cu2 O2M 96.39(13) 2_655 .
N3A Cu2 O2M 96.73(13) . .
N5D Cu2 O2M 94.18(13) . .
N5C Cu2 O2M 97.28(13) 2_655 .
N3C Cu3 N3B 175.09(17) . 2_655
N3C Cu3 N5B 90.81(14) . .
N3B Cu3 N5B 89.88(15) 2_655 .
N3C Cu3 N5A 88.79(14) . 2_655
N3B Cu3 N5A 90.22(15) 2_655 2_655
N5B Cu3 N5A 176.31(17) . 2_655
N3C Cu3 O3M 92.40(14) . .
N3B Cu3 O3M 92.42(13) 2_655 .
N5B Cu3 O3M 92.72(13) . .
N5A Cu3 O3M 90.96(15) 2_655 .
C1A N1A C5A 117.4(3) . .
C1A N1A Cu1 121.6(2) . .
C5A N1A Cu1 121.0(3) . .
C7A N2A C6A 119.6(4) . .
C8A N3A C12A 118.6(4) . .
C8A N3A Cu2 118.5(3) . .
C12A N3A Cu2 122.8(3) . .
C14A N4A C13A 119.9(4) . .
C19A N5A C15A 117.6(5) . .
C19A N5A Cu3 121.1(4) . 2_655
C15A N5A Cu3 121.1(4) . 2_655
C21A N6A C20A 119.6(4) . .
N1A C1A C2A 122.6(4) . .
C1A C2A C3A 120.5(4) . .
C4A C3A C2A 116.1(4) . .
C4A C3A C6A 123.6(3) . .
C2A C3A C6A 120.4(4) . .
C3A C4A C5A 120.8(4) . .
N1A C5A C4A 122.6(4) . .
N2A C6A C3A 113.6(3) . .
O1A C7A N2A 124.0(4) . .
O1A C7A C22A 119.4(4) . .
N2A C7A C22A 116.6(4) . .
N3A C8A C9A 122.5(4) . .
C10A C9A C8A 119.3(4) . .
C9A C10A C11A 117.5(4) . .
C9A C10A C13A 119.3(4) . .
C11A C10A C13A 123.2(4) . .
C12A C11A C10A 121.3(4) . .
C11A C12A N3A 120.8(4) . .
N4A C13A C10A 112.5(3) . .
O2A C14A N4A 121.2(4) . .
O2A C14A C24A 122.3(4) . .
N4A C14A C24A 116.5(4) . .
N5A C15A C16A 121.5(5) . .
C17A C16A C15A 121.2(5) . .
C16A C17A C18A 115.3(5) . .
C16A C17A C20A 125.2(5) . .
C18A C17A C20A 119.1(5) . .
C19A C18A C17A 120.2(5) . .
N5A C19A C18A 123.6(5) . .
N6A C20A C17A 113.1(4) . .
O3A C21A N6A 120.3(5) . .
O3A C21A C26A 123.2(4) . .
N6A C21A C26A 116.5(4) . .
C27A C22A C23A 120.8(3) . .
C27A C22A C7A 118.2(4) . .
C23A C22A C7A 121.0(4) . .
C22A C23A C24A 118.5(4) . .
C25A C24A C23A 119.3(4) . .
C25A C24A C14A 124.8(4) . .
C23A C24A C14A 115.8(4) . .
C26A C25A C24A 122.1(4) . .
C25A C26A C27A 118.3(4) . .
C25A C26A C21A 116.6(4) . .
C27A C26A C21A 125.1(4) . .
C22A C27A C26A 121.0(4) . .
C1B N1B C5B 117.5(3) . .
C1B N1B Cu1 121.9(3) . .
C5B N1B Cu1 120.5(3) . .
C7B N2B C6B 120.5(5) . .
C12B N3B C81B 117.9(4) . .
C12B N3B Cu3 122.2(3) . 2_655
C81B N3B Cu3 119.9(3) . 2_655
C19B N5B C15B 115.3(4) . .
C19B N5B Cu3 120.7(3) . .
C15B N5B Cu3 123.9(3) . .
C21B N6B C20B 121.2(4) . .
N1B C1B C2B 123.0(4) . .
C1B C2B C3B 120.3(4) . .
C2B C3B C4B 117.4(4) . .
C2B C3B C6B 119.6(4) . .
C4B C3B C6B 123.0(5) . .
C5B C4B C3B 118.9(4) . .
N1B C5B C4B 122.9(4) . .
N2B C6B C3B 114.1(4) . .
O1B C7B N2B 123.8(5) . .
O1B C7B C22B 118.7(5) . .
N2B C7B C22B 117.4(5) . .
C141 N41B C131 105.6(7) . .
N3B C81B C91B 117.0(7) . .
C81B C91B C101 122.6(10) . .
C91B C101 C111 111.9(8) . .
C91B C101 C131 125.4(8) . .
C111 C101 C131 120.8(7) . .
C12B C111 C101 117.4(6) . .
C101 C131 N41B 110.9(6) . .
O21B C141 N41B 125.2(5) . .
O21B C141 C24B 119.5(7) . .
N41B C141 C24B 115.2(6) . .
C92B C102 C132 122.2(9) . .
C111 C12B N3B 123.9(4) . .
C16B C15B N5B 123.8(4) . .
C15B C16B C17B 120.2(4) . .
C18B C17B C16B 117.3(4) . .
C18B C17B C20B 117.8(4) . .
C16B C17B C20B 124.9(4) . .
C17B C18B C19B 120.4(4) . .
N5B C19B C18B 122.6(4) . .
N6B C20B C17B 114.3(3) . .
O3B C21B N6B 122.0(4) . .
O3B C21B C26B 120.9(4) . .
N6B C21B C26B 117.1(4) . .
C27B C22B C23B 117.8(4) . .
C27B C22B C7B 120.5(4) . .
C23B C22B C7B 121.6(5) . .
C24B C23B C22B 120.9(4) . .
C23B C24B C25B 120.9(4) . .
C23B C24B C141 119.5(5) . .
C25B C24B C141 119.6(5) . .
C24B C25B C26B 118.4(4) . .
C27B C26B C25B 119.0(4) . .
C27B C26B C21B 119.5(4) . .
C25B C26B C21B 121.5(4) . .
C26B C27B C22B 122.9(4) . .
C5C N1C C1C 117.1(3) . .
C5C N1C Cu1 121.9(3) . .
C1C N1C Cu1 121.0(3) . .
C7C N2C C6C 118.9(3) . .
C8C N3C C12C 118.0(4) . .
C8C N3C Cu3 122.6(3) . .
C12C N3C Cu3 119.3(3) . .
C14C N4C C13C 119.5(4) . .
C19C N5C C15C 117.2(3) . .
C19C N5C Cu2 122.9(3) . 2_655
C15C N5C Cu2 119.9(3) . 2_655
C21C N6C C20C 119.7(4) . .
N1C C1C C2C 122.8(4) . .
C1C C2C C3C 120.3(4) . .
C4C C3C C2C 116.9(3) . .
C4C C3C C6C 123.9(3) . .
C2C C3C C6C 119.2(3) . .
C3C C4C C5C 119.6(3) . .
N1C C5C C4C 123.2(4) . .
N2C C6C C3C 112.9(3) . .
O1C C7C N2C 123.7(4) . .
O1C C7C C22C 121.2(4) . .
N2C C7C C22C 115.0(4) . .
N3C C8C C9C 123.3(4) . .
C8C C9C C10C 119.1(4) . .
C9C C10C C11C 118.5(4) . .
C9C C10C C13C 119.0(3) . .
C11C C10C C13C 122.6(4) . .
C12C C11C C10C 119.5(4) . .
N3C C12C C11C 121.6(4) . .
N4C C13C C10C 114.9(3) . .
O2C C14C N4C 122.5(4) . .
O2C C14C C24C 120.6(4) . .
N4C C14C C24C 116.9(4) . .
N5C C15C C16C 121.8(4) . .
C15C C16C C17C 120.7(4) . .
C18C C17C C16C 117.1(4) . .
C18C C17C C20C 121.6(4) . .
C16C C17C C20C 121.2(4) . .
C17C C18C C19C 119.7(4) . .
N5C C19C C18C 123.3(4) . .
N6C C20C C17C 113.0(3) . .
O3C C21C N6C 123.2(4) . .
O3C C21C C26C 121.6(4) . .
N6C C21C C26C 115.3(4) . .
C23C C22C C27C 119.6(4) . .
C23C C22C C7C 123.8(4) . .
C27C C22C C7C 116.6(4) . .
C22C C23C C24C 121.6(4) . .
C23C C24C C25C 118.9(4) . .
C23C C24C C14C 119.0(4) . .
C25C C24C C14C 122.2(4) . .
C26C C25C C24C 119.5(4) . .
C27C C26C C25C 120.8(4) . .
C27C C26C C21C 123.4(4) . .
C25C C26C C21C 115.8(4) . .
C26C C27C C22C 119.6(4) . .
C5D N1D C1D 115.6(4) . .
C5D N1D Cu1 123.6(3) . .
C1D N1D Cu1 120.7(3) . .
C7D N2D C6D 120.3(4) . .
C8D N3D C12D 117.5(4) . .
C8D N3D Cu2 120.0(3) . 2_655
C12D N3D Cu2 122.4(3) . 2_655
C14D N4D C13D 119.1(3) . .
C19D N5D C15D 116.5(4) . .
C19D N5D Cu2 121.7(3) . .
C15D N5D Cu2 121.8(3) . .
C21D N6D C20D 119.7(4) . .
N1D C1D C2D 120.5(4) . .
C3D C2D C1D 123.2(4) . .
C2D C3D C4D 115.3(4) . .
C2D C3D C6D 121.2(4) . .
C4D C3D C6D 123.5(4) . .
C5D C4D C3D 120.3(4) . .
N1D C5D C4D 125.1(4) . .
N2D C6D C3D 114.7(3) . .
O1D C7D N2D 120.5(4) . .
O1D C7D C22D 121.1(4) . .
N2D C7D C22D 118.4(4) . .
N3D C8D C9D 124.8(4) . .
C10D C9D C8D 118.3(4) . .
C9D C10D C11D 117.6(4) . .
C9D C10D C13D 121.4(4) . .
C11D C10D C13D 121.0(4) . .
C12D C11D C10D 119.5(4) . .
N3D C12D C11D 122.2(4) . .
N4D C13D C10D 111.6(4) . .
O2D C14D N4D 121.4(4) . .
O2D C14D C24D 119.9(4) . .
N4D C14D C24D 118.6(4) . .
N5D C15D C16D 123.7(4) . .
C15D C16D C17D 119.8(4) . .
C18D C17D C16D 116.7(4) . .
C18D C17D C20D 120.3(4) . .
C16D C17D C20D 122.9(4) . .
C17D C18D C19D 119.1(4) . .
N5D C19D C18D 124.0(4) . .
N6D C20D C17D 113.4(3) . .
O3D C21D N6D 122.9(4) . .
O3D C21D C26D 118.9(4) . .
N6D C21D C26D 118.2(4) . .
C23D C22D C27D 119.8(4) . .
C23D C22D C7D 122.7(4) . .
C27D C22D C7D 117.5(4) . .
C22D C23D C24D 123.4(4) . .
C23D C24D C25D 116.0(4) . .
C23D C24D C14D 119.2(4) . .
C25D C24D C14D 124.9(4) . .
C26D C25D C24D 121.7(4) . .
C25D C26D C27D 121.7(4) . .
C25D C26D C21D 117.9(4) . .
C27D C26D C21D 120.4(4) . .
C26D C27D C22D 117.4(4) . .
O1M S1M C2M 110.6(5) . .
O1M S1M C1M 109.1(4) . .
C2M S1M C1M 104.3(7) . .
S1M O1M Cu1 171.54(19) . .
C3M O2M Cu2 169.4(3) . .
O2M C3M C4M 109.5(5) . .
C4M2 S2M2 C3M2 90.4(13) . .
O3M S3M C5M 111.1(4) . .
O3M S3M C6M 102.1(3) . .
C5M S3M C6M 96.9(5) . .
S3M O3M Cu3 164.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1D 2.012(3) .
Cu1 N1C 2.019(3) .
Cu1 N1A 2.020(3) .
Cu1 N1B 2.028(3) .
Cu1 O1M 2.414(3) .
Cu2 N3D 2.004(3) 2_655
Cu2 N3A 2.017(3) .
Cu2 N5D 2.035(3) .
Cu2 N5C 2.042(3) 2_655
Cu2 O2M 2.224(3) .
Cu3 N3C 1.996(3) .
Cu3 N3B 1.999(3) 2_655
Cu3 N5B 2.011(4) .
Cu3 N5A 2.043(4) 2_655
Cu3 O3M 2.426(3) .
O1A C7A 1.218(5) .
O2A C14A 1.211(5) .
O3A C21A 1.203(5) .
N1A C1A 1.327(5) .
N1A C5A 1.338(5) .
N2A C7A 1.315(5) .
N2A C6A 1.445(5) .
N3A C8A 1.340(5) .
N3A C12A 1.365(6) .
N4A C14A 1.336(5) .
N4A C13A 1.468(5) .
N5A C19A 1.295(6) .
N5A C15A 1.324(6) .
N5A Cu3 2.043(4) 2_655
N6A C21A 1.338(6) .
N6A C20A 1.493(6) .
C1A C2A 1.376(6) .
C2A C3A 1.395(5) .
C3A C4A 1.362(6) .
C3A C6A 1.510(5) .
C4A C5A 1.382(6) .
C7A C22A 1.522(5) .
C8A C9A 1.382(6) .
C9A C10A 1.378(6) .
C10A C11A 1.399(6) .
C10A C13A 1.507(6) .
C11A C12A 1.352(6) .
C14A C24A 1.508(6) .
C15A C16A 1.384(8) .
C16A C17A 1.357(7) .
C17A C18A 1.378(7) .
C17A C20A 1.494(7) .
C18A C19A 1.367(7) .
C21A C26A 1.487(6) .
C22A C27A 1.373(6) .
C22A C23A 1.390(5) .
C23A C24A 1.422(5) .
C24A C25A 1.378(6) .
C25A C26A 1.374(5) .
C26A C27A 1.400(6) .
O1B C7B 1.228(6) .
O3B C21B 1.226(5) .
N1B C1B 1.327(5) .
N1B C5B 1.352(5) .
N2B C7B 1.327(6) .
N2B C6B 1.454(6) .
N3B C12B 1.338(5) .
N3B C81B 1.340(6) .
N3B Cu3 1.999(3) 2_655
N5B C19B 1.358(5) .
N5B C15B 1.359(6) .
N6B C21B 1.342(5) .
N6B C20B 1.441(5) .
C1B C2B 1.339(6) .
C2B C3B 1.384(6) .
C3B C4B 1.392(6) .
C3B C6B 1.516(6) .
C4B C5B 1.353(6) .
C7B C22B 1.503(7) .
O21B C141 1.245(7) .
N41B C141 1.327(8) .
N41B C131 1.626(9) .
C81B C91B 1.406(12) .
C91B C101 1.410(16) .
C101 C111 1.423(10) .
C101 C131 1.503(12) .
C111 C12B 1.334(7) .
C141 C24B 1.497(6) .
C92B C102 1.383(15) .
C102 C132 1.520(15) .
C15B C16B 1.352(6) .
C16B C17B 1.377(6) .
C17B C18B 1.366(6) .
C17B C20B 1.517(6) .
C18B C19B 1.380(6) .
C21B C26B 1.510(6) .
C22B C27B 1.361(6) .
C22B C23B 1.424(6) .
C23B C24B 1.338(6) .
C24B C25B 1.401(6) .
C25B C26B 1.419(5) .
C26B C27B 1.358(6) .
O1C C7C 1.211(5) .
O2C C14C 1.229(5) .
O3C C21C 1.228(5) .
N1C C5C 1.309(5) .
N1C C1C 1.353(5) .
N2C C7C 1.342(5) .
N2C C6C 1.464(5) .
N3C C8C 1.322(5) .
N3C C12C 1.357(6) .
N4C C14C 1.313(6) .
N4C C13C 1.484(5) .
N5C C19C 1.313(5) .
N5C C15C 1.358(5) .
N5C Cu2 2.042(3) 2_655
N6C C21C 1.335(5) .
N6C C20C 1.461(5) .
C1C C2C 1.368(5) .
C2C C3C 1.386(5) .
C3C C4C 1.369(5) .
C3C C6C 1.527(5) .
C4C C5C 1.406(5) .
C7C C22C 1.518(6) .
C8C C9C 1.360(6) .
C9C C10C 1.368(6) .
C10C C11C 1.385(5) .
C10C C13C 1.512(5) .
C11C C12C 1.361(6) .
C14C C24C 1.505(6) .
C15C C16C 1.367(6) .
C16C C17C 1.379(6) .
C17C C18C 1.362(6) .
C17C C20C 1.526(5) .
C18C C19C 1.390(6) .
C21C C26C 1.507(5) .
C22C C23C 1.376(5) .
C22C C27C 1.408(5) .
C23C C24C 1.382(5) .
C24C C25C 1.406(6) .
C25C C26C 1.402(6) .
C26C C27C 1.369(5) .
O1D C7D 1.218(5) .
O2D C14D 1.237(5) .
O3D C21D 1.224(5) .
N1D C5D 1.329(5) .
N1D C1D 1.367(5) .
N2D C7D 1.337(6) .
N2D C6D 1.468(5) .
N3D C8D 1.316(5) .
N3D C12D 1.341(5) .
N3D Cu2 2.004(3) 2_655
N4D C14D 1.351(5) .
N4D C13D 1.449(5) .
N5D C19D 1.308(5) .
N5D C15D 1.333(5) .
N6D C21D 1.290(5) .
N6D C20D 1.501(5) .
C1D C2D 1.388(6) .
C2D C3D 1.342(6) .
C3D C4D 1.390(5) .
C3D C6D 1.486(5) .
C4D C5D 1.348(6) .
C7D C22D 1.504(6) .
C8D C9D 1.386(6) .
C9D C10D 1.367(6) .
C10D C11D 1.417(6) .
C10D C13D 1.514(6) .
C11D C12D 1.373(6) .
C14D C24D 1.444(6) .
C15D C16D 1.360(6) .
C16D C17D 1.384(6) .
C17D C18D 1.373(5) .
C17D C20D 1.535(6) .
C18D C19D 1.389(6) .
C21D C26D 1.542(6) .
C22D C23D 1.349(6) .
C22D C27D 1.413(5) .
C23D C24D 1.406(6) .
C24D C25D 1.411(5) .
C25D C26D 1.344(6) .
C26D C27D 1.411(6) .
S1M O1M 1.481(3) .
S1M C2M 1.541(13) .
S1M C1M 1.789(8) .
O2M C3M 1.443(7) .
C3M C4M 1.846(9) .
S2M2 C4M2 1.52(3) .
S2M2 C3M2 1.831(19) .
S3M O3M 1.449(3) .
S3M C5M 1.757(9) .
S3M C6M 1.911(10) .
