#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327242.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_4327242
loop_
_publ_author_name
'Zhi-Min Liu'
'Yu Liu'
'Sheng-Run Zheng'
'Zhi-Quan Yu'
'Mei Pan'
'Cheng-Yong Su'
_publ_section_title
;
 Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal
 Ions and a Flexible Molecular Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1021/ic062270+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C106 H88 Cl24 Cu2 F6 N18 O28 S2'
_chemical_formula_weight         3217.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.353(2)
_cell_angle_beta                 91.982(2)
_cell_angle_gamma                107.158(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8802(14)
_cell_length_b                   13.9370(16)
_cell_length_c                   19.775(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3246.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27781
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.8718
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 1997'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       Block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         13980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.2962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                8016
_reflns_number_total             13980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622702Bsi20061129_111444_3.cif
_cod_data_source_block           Compd4
_cod_database_code               4327242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.41036(4) 0.13112(3) 0.33681(2) 0.02116(12) Uani 1 1 d .
N1 N 0.4102(2) -0.0129(2) 0.33925(15) 0.0207(7) Uani 1 1 d .
N2 N 0.5725(2) -0.1879(2) 0.19763(15) 0.0206(7) Uani 1 1 d .
N3 N 0.6300(2) -0.3309(2) -0.13374(15) 0.0231(7) Uani 1 1 d .
N4 N 0.7534(2) -0.0762(2) -0.30797(15) 0.0190(7) Uani 1 1 d .
N5 N 0.5849(2) -0.2751(2) -0.33159(15) 0.0216(7) Uani 1 1 d .
N6 N 0.5746(2) 0.1848(2) 0.36457(15) 0.0208(7) Uani 1 1 d .
N7 N 0.8124(2) 0.2608(2) 0.22221(15) 0.0205(7) Uani 1 1 d .
N8 N 0.9015(2) 0.1321(2) -0.10426(15) 0.0205(7) Uani 1 1 d .
C1 C 0.3383(3) -0.0704(3) 0.37127(19) 0.0243(9) Uani 1 1 d .
H1A H 0.2862 -0.0419 0.3946 0.029 Uiso 1 1 calc R
C2 C 0.3363(3) -0.1690(3) 0.3720(2) 0.0304(9) Uani 1 1 d .
H2A H 0.2834 -0.2081 0.3950 0.036 Uiso 1 1 calc R
C3 C 0.4116(3) -0.2104(3) 0.3392(2) 0.0276(9) Uani 1 1 d .
H3A H 0.4108 -0.2790 0.3387 0.033 Uiso 1 1 calc R
C4 C 0.4888(3) -0.1518(3) 0.30673(18) 0.0210(8) Uani 1 1 d .
C5 C 0.4837(3) -0.0543(3) 0.30715(18) 0.0218(8) Uani 1 1 d .
H5A H 0.5347 -0.0143 0.2835 0.026 Uiso 1 1 calc R
C6 C 0.5757(3) -0.1910(3) 0.27031(19) 0.0237(8) Uani 1 1 d .
H6A H 0.6487 -0.1471 0.2961 0.028 Uiso 1 1 calc R
H6B H 0.5646 -0.2639 0.2715 0.028 Uiso 1 1 calc R
C7 C 0.4841(3) -0.2525(3) 0.14848(19) 0.0224(8) Uani 1 1 d .
C8 C 0.5001(3) -0.2261(3) 0.07957(19) 0.0232(8) Uani 1 1 d .
H8A H 0.4423 -0.1966 0.0674 0.028 Uiso 1 1 calc R
C9 C 0.6134(3) -0.1427(3) 0.09312(18) 0.0204(8) Uani 1 1 d .
H9A H 0.6055 -0.0758 0.0877 0.024 Uiso 1 1 calc R
C10 C 0.6551(3) -0.1267(3) 0.16949(19) 0.0206(8) Uani 1 1 d .
C11 C 0.6887(3) -0.1802(3) 0.04046(18) 0.0217(8) Uani 1 1 d .
H11A H 0.7638 -0.1281 0.0494 0.026 Uiso 1 1 calc R
C12 C 0.6912(3) -0.2842(3) 0.04614(18) 0.0210(8) Uani 1 1 d .
H12A H 0.7576 -0.2973 0.0559 0.025 Uiso 1 1 calc R
C13 C 0.5951(3) -0.3563(3) 0.03665(18) 0.0252(9) Uani 1 1 d .
H13 H 0.5866 -0.4245 0.0408 0.030 Uiso 1 1 calc R
C14 C 0.4994(3) -0.3223(3) 0.01872(18) 0.0223(8) Uani 1 1 d .
H14A H 0.4286 -0.3804 0.0109 0.027 Uiso 1 1 calc R
C15 C 0.5199(3) -0.2837(3) -0.04720(18) 0.0214(8) Uani 1 1 d .
H15A H 0.4592 -0.2577 -0.0593 0.026 Uiso 1 1 calc R
C16 C 0.6299(3) -0.1957(3) -0.03382(18) 0.0226(8) Uani 1 1 d .
H16A H 0.6177 -0.1290 -0.0362 0.027 Uiso 1 1 calc R
C17 C 0.6937(3) -0.2317(3) -0.0924(2) 0.0269(9) Uani 1 1 d .
C18 C 0.5306(3) -0.3684(3) -0.10983(19) 0.0233(8) Uani 1 1 d .
C19 C 0.6642(3) -0.3922(3) -0.19515(19) 0.0292(9) Uani 1 1 d .
H19A H 0.6422 -0.4664 -0.1950 0.035 Uiso 1 1 calc R
H19B H 0.7450 -0.3666 -0.1924 0.035 Uiso 1 1 calc R
C20 C 0.5288(3) -0.3613(3) -0.38328(19) 0.0219(8) Uani 1 1 d .
H20A H 0.4996 -0.3534 -0.4255 0.026 Uiso 1 1 calc R
C21 C 0.5122(3) -0.4600(3) -0.3773(2) 0.0275(9) Uani 1 1 d .
H21A H 0.4717 -0.5197 -0.4147 0.033 Uiso 1 1 calc R
C22 C 0.5552(3) -0.4721(3) -0.3158(2) 0.0278(9) Uani 1 1 d .
H22A H 0.5435 -0.5401 -0.3105 0.033 Uiso 1 1 calc R
C23 C 0.6146(3) -0.3851(3) -0.26301(19) 0.0223(8) Uani 1 1 d .
C24 C 0.6273(3) -0.2877(3) -0.27335(19) 0.0227(8) Uani 1 1 d .
H24A H 0.6683 -0.2269 -0.2370 0.027 Uiso 1 1 calc R
C25 C 0.6213(3) 0.1616(3) 0.41760(19) 0.0243(9) Uani 1 1 d .
H25A H 0.5756 0.1251 0.4454 0.029 Uiso 1 1 calc R
C26 C 0.7325(3) 0.1891(3) 0.4326(2) 0.0294(9) Uani 1 1 d .
H26A H 0.7630 0.1711 0.4701 0.035 Uiso 1 1 calc R
C27 C 0.7997(3) 0.2425(3) 0.39358(19) 0.0252(9) Uani 1 1 d .
H27A H 0.8769 0.2614 0.4036 0.030 Uiso 1 1 calc R
C28 C 0.6408(3) 0.2375(3) 0.32690(19) 0.0219(8) Uani 1 1 d .
H28A H 0.6086 0.2545 0.2896 0.026 Uiso 1 1 calc R
C29 C 0.7544(3) 0.2688(3) 0.33953(18) 0.0212(8) Uani 1 1 d .
C30 C 0.8222(3) 0.3277(3) 0.29389(18) 0.0238(8) Uani 1 1 d .
H30A H 0.7979 0.3884 0.2928 0.029 Uiso 1 1 calc R
H30B H 0.9000 0.3548 0.3146 0.029 Uiso 1 1 calc R
C31 C 0.8809(3) 0.1999(3) 0.20149(19) 0.0250(9) Uani 1 1 d .
C32 C 0.8412(3) 0.1341(3) 0.12635(18) 0.0216(8) Uani 1 1 d .
H32A H 0.8140 0.0583 0.1245 0.026 Uiso 1 1 calc R
C33 C 0.7454(3) 0.1686(3) 0.10400(18) 0.0207(8) Uani 1 1 d .
H33A H 0.6767 0.1073 0.0903 0.025 Uiso 1 1 calc R
C34 C 0.7340(3) 0.2493(3) 0.16855(19) 0.0237(9) Uani 1 1 d .
C35 C 0.7726(3) 0.2137(3) 0.04079(18) 0.0198(8) Uani 1 1 d .
H35A H 0.7148 0.2423 0.0275 0.024 Uiso 1 1 calc R
C36 C 0.8826(3) 0.2964(3) 0.05997(18) 0.0230(8) Uani 1 1 d .
H36 H 0.8936 0.3665 0.0592 0.028 Uiso 1 1 calc R
C37 C 0.9630(3) 0.2637(3) 0.07797(18) 0.0243(9) Uani 1 1 d .
H37A H 1.0365 0.3087 0.0908 0.029 Uiso 1 1 calc R
C38 C 0.9306(3) 0.1514(3) 0.07673(18) 0.0220(8) Uani 1 1 d .
H38A H 0.9947 0.1313 0.0908 0.026 Uiso 1 1 calc R
C39 C 0.8746(3) 0.0845(3) 0.00154(18) 0.0192(8) Uani 1 1 d .
H39A H 0.8467 0.0089 0.0001 0.023 Uiso 1 1 calc R
C40 C 0.7793(3) 0.1202(3) -0.01946(18) 0.0178(8) Uani 1 1 d .
H40A H 0.7090 0.0611 -0.0286 0.021 Uiso 1 1 calc R
C41 C 0.8044(3) 0.1498(3) -0.08628(18) 0.0189(8) Uani 1 1 d .
C42 C 0.9498(3) 0.0975(3) -0.05526(19) 0.0227(8) Uani 1 1 d .
C43 C 0.9498(3) 0.1468(3) -0.16782(18) 0.0243(9) Uani 1 1 d .
H43A H 1.0304 0.1664 -0.1584 0.029 Uiso 1 1 calc R
H43B H 0.9322 0.2051 -0.1802 0.029 Uiso 1 1 calc R
C44 C 0.7974(3) 0.0103(3) -0.25386(19) 0.0225(8) Uani 1 1 d .
H44A H 0.7506 0.0470 -0.2313 0.027 Uiso 1 1 calc R
C45 C 0.9079(3) 0.0487(3) -0.22926(18) 0.0203(8) Uani 1 1 d .
C46 C 0.9763(3) -0.0046(3) -0.2620(2) 0.0277(9) Uani 1 1 d .
H46A H 1.0524 0.0193 -0.2460 0.033 Uiso 1 1 calc R
C47 C 0.9315(3) -0.0927(3) -0.31801(19) 0.0259(9) Uani 1 1 d .
H47A H 0.9770 -0.1302 -0.3416 0.031 Uiso 1 1 calc R
C48 C 0.8208(3) -0.1269(3) -0.34008(19) 0.0221(8) Uani 1 1 d .
H48A H 0.7911 -0.1878 -0.3790 0.027 Uiso 1 1 calc R
C49 C 0.2595(3) 0.1204(3) 0.5443(2) 0.0310(10) Uani 1 1 d .
C51 C 1.0091(4) 0.2559(4) 0.5906(3) 0.0499(13) Uani 1 1 d .
H51A H 1.0890 0.2951 0.6038 0.060 Uiso 1 1 calc R
C52 C 0.8276(3) 0.4216(3) 0.8791(2) 0.0332(10) Uani 1 1 d .
H52A H 0.7692 0.3527 0.8716 0.040 Uiso 1 1 calc R
C53 C 0.2400(3) 0.4323(3) 0.7735(2) 0.0361(10) Uani 1 1 d .
H53A H 0.2994 0.4893 0.8080 0.043 Uiso 1 1 calc R
C54 C 0.2201(4) 0.4594(4) 0.4500(3) 0.0486(12) Uani 1 1 d .
H54A H 0.2659 0.4175 0.4612 0.058 Uiso 1 1 calc R
Cl1 Cl 0.98901(11) 0.17748(12) 0.50247(7) 0.0639(4) Uani 1 1 d .
Cl2 Cl 0.96913(12) 0.17672(12) 0.64632(8) 0.0731(4) Uani 1 1 d .
Cl3 Cl 0.93830(11) 0.34706(11) 0.60069(8) 0.0643(4) Uani 1 1 d .
Cl4 Cl 0.95086(8) 0.41389(8) 0.91619(6) 0.0387(3) Uani 1 1 d .
Cl5 Cl 0.78705(10) 0.51938(8) 0.93711(7) 0.0499(3) Uani 1 1 d .
Cl6 Cl 0.84495(10) 0.44686(10) 0.79725(6) 0.0504(3) Uani 1 1 d .
Cl7 Cl 0.23007(11) 0.31258(12) 0.78986(8) 0.0726(5) Uani 1 1 d .
Cl8 Cl 0.11712(10) 0.45930(9) 0.78418(7) 0.0533(3) Uani 1 1 d .
Cl9 Cl 0.27373(10) 0.42574(10) 0.68760(6) 0.0499(3) Uani 1 1 d .
Cl10 Cl 0.13153(13) 0.47102(11) 0.51393(9) 0.0794(5) Uani 1 1 d .
Cl11 Cl 0.30789(10) 0.58433(9) 0.45258(7) 0.0555(3) Uani 1 1 d .
Cl12 Cl 0.14696(11) 0.39349(11) 0.36682(8) 0.0673(4) Uani 1 1 d .
N9 N 0.4883(3) 0.0626(2) 0.16657(18) 0.0292(8) Uani 1 1 d .
S1 S 0.35317(8) 0.23032(7) 0.52144(5) 0.0241(2) Uani 1 1 d .
F1 F 0.18296(19) 0.06173(19) 0.49093(13) 0.0481(7) Uani 1 1 d .
F2 F 0.3137(2) 0.05910(18) 0.55953(13) 0.0489(7) Uani 1 1 d .
F3 F 0.2113(2) 0.1522(2) 0.60013(13) 0.0533(7) Uani 1 1 d .
O1 O 0.4088(2) -0.3180(2) 0.16150(14) 0.0335(7) Uani 1 1 d .
O2 O 0.7431(2) -0.0729(2) 0.20111(13) 0.0313(7) Uani 1 1 d .
O3 O 0.4665(2) -0.4546(2) -0.13578(14) 0.0341(7) Uani 1 1 d .
O4 O 0.7833(2) -0.1863(2) -0.10361(15) 0.0446(8) Uani 1 1 d .
O5 O 0.9571(2) 0.2031(2) 0.23963(14) 0.0408(8) Uani 1 1 d .
O6 O 0.6693(2) 0.2976(2) 0.17475(13) 0.0297(6) Uani 1 1 d .
O7 O 1.0373(2) 0.0822(2) -0.05978(14) 0.0322(7) Uani 1 1 d .
O8 O 0.7507(2) 0.18290(19) -0.12029(13) 0.0255(6) Uani 1 1 d .
O9 O 0.4321(2) 0.2823(2) 0.58236(14) 0.0371(7) Uani 1 1 d .
O10 O 0.2848(2) 0.2888(2) 0.50691(15) 0.0372(7) Uani 1 1 d .
O11 O 0.3939(2) 0.1775(2) 0.46057(13) 0.0326(7) Uani 1 1 d .
O12 O 0.4214(2) 0.0871(2) 0.20568(15) 0.0409(8) Uani 1 1 d .
O13 O 0.5772(2) 0.0599(2) 0.19398(14) 0.0325(7) Uani 1 1 d .
O14 O 0.4716(2) 0.0415(2) 0.10157(14) 0.0345(7) 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'
F F 0.0171 0.0103 '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
N5 Cu1 N1 177.68(12) 2_655 .
N5 Cu1 N4 90.95(12) 2_655 2_655
N1 Cu1 N4 90.35(11) . 2_655
N5 Cu1 N6 89.41(12) 2_655 .
N1 Cu1 N6 89.27(12) . .
N4 Cu1 N6 179.27(12) 2_655 .
N5 Cu1 O11 91.70(10) 2_655 .
N1 Cu1 O11 90.12(10) . .
N4 Cu1 O11 93.81(10) 2_655 .
N6 Cu1 O11 86.82(10) . .
N5 Cu1 O12 86.17(11) 2_655 .
N1 Cu1 O12 92.05(10) . .
N4 Cu1 O12 84.43(10) 2_655 .
N6 Cu1 O12 94.96(10) . .
O11 Cu1 O12 177.21(9) . .
C1 N1 C5 117.7(3) . .
C1 N1 Cu1 122.4(2) . .
C5 N1 Cu1 119.9(2) . .
C7 N2 C10 113.6(3) . .
C7 N2 C6 120.7(3) . .
C10 N2 C6 125.7(3) . .
C18 N3 C17 113.7(3) . .
C18 N3 C19 122.2(3) . .
C17 N3 C19 124.1(3) . .
C44 N4 C48 117.9(3) . .
C44 N4 Cu1 120.2(2) . 2_655
C48 N4 Cu1 121.8(2) . 2_655
C24 N5 C20 118.0(3) . .
C24 N5 Cu1 120.7(2) . 2_655
C20 N5 Cu1 120.9(2) . 2_655
C28 N6 C25 117.7(3) . .
C28 N6 Cu1 120.6(2) . .
C25 N6 Cu1 121.5(2) . .
C34 N7 C31 113.5(3) . .
C34 N7 C30 123.9(3) . .
C31 N7 C30 122.6(3) . .
C41 N8 C42 113.2(3) . .
C41 N8 C43 124.5(3) . .
C42 N8 C43 122.3(3) . .
N1 C1 C2 122.7(3) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2A 120.4 . .
C1 C2 H2A 120.4 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 117.6(3) . .
C5 C4 C6 119.5(3) . .
C3 C4 C6 122.9(3) . .
N1 C5 C4 123.3(3) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
N2 C6 C4 111.5(3) . .
N2 C6 H6A 109.3 . .
C4 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C4 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
O1 C7 N2 123.3(3) . .
O1 C7 C8 128.2(3) . .
N2 C7 C8 108.5(3) . .
C7 C8 C9 104.8(3) . .
C7 C8 C14 111.9(3) . .
C9 C8 C14 109.4(3) . .
C7 C8 H8A 110.2 . .
C9 C8 H8A 110.2 . .
C14 C8 H8A 110.2 . .
C10 C9 C8 105.0(3) . .
C10 C9 C11 112.8(3) . .
C8 C9 C11 110.3(3) . .
C10 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C11 C9 H9A 109.5 . .
O2 C10 N2 124.6(3) . .
O2 C10 C9 127.8(3) . .
N2 C10 C9 107.6(3) . .
C12 C11 C9 107.8(3) . .
C12 C11 C16 108.8(3) . .
C9 C11 C16 104.8(3) . .
C12 C11 H11A 111.7 . .
C9 C11 H11A 111.7 . .
C16 C11 H11A 111.7 . .
C13 C12 C11 115.3(3) . .
C13 C12 H12A 122.3 . .
C11 C12 H12A 122.3 . .
C12 C13 C14 114.7(3) . .
C12 C13 H13 122.6 . .
C14 C13 H13 122.6 . .
C13 C14 C15 107.9(3) . .
C13 C14 C8 107.8(3) . .
C15 C14 C8 106.4(3) . .
C13 C14 H14A 111.5 . .
C15 C14 H14A 111.5 . .
C8 C14 H14A 111.5 . .
C18 C15 C16 104.8(3) . .
C18 C15 C14 112.0(3) . .
C16 C15 C14 110.2(3) . .
C18 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
C14 C15 H15A 109.9 . .
C17 C16 C15 105.4(3) . .
C17 C16 C11 111.9(3) . .
C15 C16 C11 109.2(3) . .
C17 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
C11 C16 H16A 110.0 . .
O4 C17 N3 124.0(4) . .
O4 C17 C16 128.3(4) . .
N3 C17 C16 107.7(3) . .
O3 C18 N3 124.0(3) . .
O3 C18 C15 127.8(3) . .
N3 C18 C15 108.2(3) . .
N3 C19 C23 111.8(3) . .
N3 C19 H19A 109.3 . .
C23 C19 H19A 109.3 . .
N3 C19 H19B 109.3 . .
C23 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
N5 C20 C21 122.3(3) . .
N5 C20 H20A 118.9 . .
C21 C20 H20A 118.9 . .
C20 C21 C22 119.2(4) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
C23 C22 C21 119.4(3) . .
C23 C22 H22A 120.3 . .
C21 C22 H22A 120.3 . .
C22 C23 C24 117.6(3) . .
C22 C23 C19 122.4(3) . .
C24 C23 C19 120.0(3) . .
N5 C24 C23 123.5(3) . .
N5 C24 H24A 118.3 . .
C23 C24 H24A 118.3 . .
N6 C25 C26 122.1(3) . .
N6 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
C27 C26 C25 119.9(4) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C29 119.5(4) . .
C26 C27 H27A 120.3 . .
C29 C27 H27A 120.3 . .
N6 C28 C29 123.4(3) . .
N6 C28 H28A 118.3 . .
C29 C28 H28A 118.3 . .
C27 C29 C28 117.5(3) . .
C27 C29 C30 123.1(3) . .
C28 C29 C30 119.5(3) . .
N7 C30 C29 111.4(3) . .
N7 C30 H30A 109.4 . .
C29 C30 H30A 109.4 . .
N7 C30 H30B 109.4 . .
C29 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
O5 C31 N7 123.3(3) . .
O5 C31 C32 128.7(4) . .
N7 C31 C32 108.1(3) . .
C31 C32 C33 104.9(3) . .
C31 C32 C38 112.6(3) . .
C33 C32 C38 110.1(3) . .
C31 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
C38 C32 H32A 109.7 . .
C34 C33 C32 105.2(3) . .
C34 C33 C35 112.5(3) . .
C32 C33 C35 109.3(3) . .
C34 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
C35 C33 H33A 109.9 . .
O6 C34 N7 124.0(3) . .
O6 C34 C33 127.9(3) . .
N7 C34 C33 108.2(3) . .
C36 C35 C40 109.3(3) . .
C36 C35 C33 108.6(3) . .
C40 C35 C33 104.7(3) . .
C36 C35 H35A 111.3 . .
C40 C35 H35A 111.3 . .
C33 C35 H35A 111.3 . .
C37 C36 C35 114.5(3) . .
C37 C36 H36 122.7 . .
C35 C36 H36 122.7 . .
C36 C37 C38 115.4(3) . .
C36 C37 H37A 122.3 . .
C38 C37 H37A 122.3 . .
C37 C38 C32 107.5(3) . .
C37 C38 C39 107.8(3) . .
C32 C38 C39 106.0(3) . .
C37 C38 H38A 111.8 . .
C32 C38 H38A 111.8 . .
C39 C38 H38A 111.8 . .
C42 C39 C40 104.3(3) . .
C42 C39 C38 113.1(3) . .
C40 C39 C38 110.3(3) . .
C42 C39 H39A 109.7 . .
C40 C39 H39A 109.7 . .
C38 C39 H39A 109.7 . .
C41 C40 C39 105.7(3) . .
C41 C40 C35 112.1(3) . .
C39 C40 C35 109.2(3) . .
C41 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
C35 C40 H40A 109.9 . .
O8 C41 N8 124.1(3) . .
O8 C41 C40 127.5(3) . .
N8 C41 C40 108.4(3) . .
O7 C42 N8 123.3(3) . .
O7 C42 C39 128.4(3) . .
N8 C42 C39 108.3(3) . .
N8 C43 C45 111.6(3) . .
N8 C43 H43A 109.3 . .
C45 C43 H43A 109.3 . .
N8 C43 H43B 109.3 . .
C45 C43 H43B 109.3 . .
H43A C43 H43B 108.0 . .
N4 C44 C45 123.0(3) . .
N4 C44 H44A 118.5 . .
C45 C44 H44A 118.5 . .
C44 C45 C46 118.6(3) . .
C44 C45 C43 119.1(3) . .
C46 C45 C43 122.3(3) . .
C47 C46 C45 118.5(3) . .
C47 C46 H46A 120.7 . .
C45 C46 H46A 120.7 . .
C46 C47 C48 120.0(3) . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
N4 C48 C47 121.9(3) . .
N4 C48 H48A 119.1 . .
C47 C48 H48A 119.1 . .
F1 C49 F3 108.6(3) . .
F1 C49 F2 107.3(3) . .
F3 C49 F2 107.5(3) . .
F1 C49 S1 111.2(3) . .
F3 C49 S1 111.8(3) . .
F2 C49 S1 110.2(3) . .
Cl2 C51 Cl3 111.0(3) . .
Cl2 C51 Cl1 109.9(3) . .
Cl3 C51 Cl1 111.1(2) . .
Cl2 C51 H51A 108.3 . .
Cl3 C51 H51A 108.3 . .
Cl1 C51 H51A 108.3 . .
Cl6 C52 Cl5 110.7(2) . .
Cl6 C52 Cl4 109.9(2) . .
Cl5 C52 Cl4 110.2(2) . .
Cl6 C52 H52A 108.6 . .
Cl5 C52 H52A 108.6 . .
Cl4 C52 H52A 108.6 . .
Cl8 C53 Cl7 110.1(2) . .
Cl8 C53 Cl9 111.0(2) . .
Cl7 C53 Cl9 108.9(2) . .
Cl8 C53 H53A 108.9 . .
Cl7 C53 H53A 108.9 . .
Cl9 C53 H53A 108.9 . .
Cl12 C54 Cl10 110.6(3) . .
Cl12 C54 Cl11 111.5(3) . .
Cl10 C54 Cl11 110.0(3) . .
Cl12 C54 H54A 108.2 . .
Cl10 C54 H54A 108.2 . .
Cl11 C54 H54A 108.2 . .
O14 N9 O12 122.2(3) . .
O14 N9 O13 118.7(3) . .
O12 N9 O13 119.1(3) . .
O9 S1 O10 115.10(17) . .
O9 S1 O11 114.67(17) . .
O10 S1 O11 114.73(17) . .
O9 S1 C49 104.25(18) . .
O10 S1 C49 104.08(18) . .
O11 S1 C49 101.72(17) . .
S1 O11 Cu1 152.30(17) . .
N9 O12 Cu1 135.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.019(3) 2_655
Cu1 N1 2.020(3) .
Cu1 N4 2.023(3) 2_655
Cu1 N6 2.025(3) .
Cu1 O11 2.394(3) .
Cu1 O12 2.521(3) .
N1 C1 1.331(4) .
N1 C5 1.342(4) .
N2 C7 1.380(4) .
N2 C10 1.388(4) .
N2 C6 1.448(4) .
N3 C18 1.383(4) .
N3 C17 1.393(5) .
N3 C19 1.452(4) .
N4 C44 1.338(4) .
N4 C48 1.349(4) .
N4 Cu1 2.023(3) 2_655
N5 C24 1.332(4) .
N5 C20 1.340(4) .
N5 Cu1 2.019(3) 2_655
N6 C28 1.337(4) .
N6 C25 1.347(4) .
N7 C34 1.382(4) .
N7 C31 1.397(5) .
N7 C30 1.453(4) .
N8 C41 1.385(4) .
N8 C42 1.393(4) .
N8 C43 1.458(4) .
C1 C2 1.371(5) .
C1 H1A 0.9500 .
C2 C3 1.367(5) .
C2 H2A 0.9500 .
C3 C4 1.383(5) .
C3 H3A 0.9500 .
C4 C5 1.378(5) .
C4 C6 1.509(5) .
C5 H5A 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O1 1.208(4) .
C7 C8 1.508(5) .
C8 C9 1.536(5) .
C8 C14 1.544(5) .
C8 H8A 1.0000 .
C9 C10 1.521(5) .
C9 C11 1.543(5) .
C9 H9A 1.0000 .
C10 O2 1.200(4) .
C11 C12 1.492(5) .
C11 C16 1.561(5) .
C11 H11A 1.0000 .
C12 C13 1.314(5) .
C12 H12A 0.9500 .
C13 C14 1.508(5) .
C13 H13 0.9500 .
C14 C15 1.539(5) .
C14 H14A 1.0000 .
C15 C18 1.510(5) .
C15 C16 1.537(5) .
C15 H15A 1.0000 .
C16 C17 1.507(5) .
C16 H16A 1.0000 .
C17 O4 1.201(4) .
C18 O3 1.203(4) .
C19 C23 1.505(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.367(5) .
C20 H20A 0.9500 .
C21 C22 1.389(5) .
C21 H21A 0.9500 .
C22 C23 1.368(5) .
C22 H22A 0.9500 .
C23 C24 1.390(5) .
C24 H24A 0.9500 .
C25 C26 1.369(5) .
C25 H25A 0.9500 .
C26 C27 1.366(5) .
C26 H26A 0.9500 .
C27 C29 1.381(5) .
C27 H27A 0.9500 .
C28 C29 1.390(5) .
C28 H28A 0.9500 .
C29 C30 1.509(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O5 1.200(4) .
C31 C32 1.503(5) .
C32 C33 1.540(5) .
C32 C38 1.545(5) .
C32 H32A 1.0000 .
C33 C34 1.506(5) .
C33 C35 1.548(5) .
C33 H33A 1.0000 .
C34 O6 1.208(4) .
C35 C36 1.499(5) .
C35 C40 1.541(5) .
C35 H35A 1.0000 .
C36 C37 1.321(5) .
C36 H36 0.9500 .
C37 C38 1.489(5) .
C37 H37A 0.9500 .
C38 C39 1.548(5) .
C38 H38A 1.0000 .
C39 C42 1.521(5) .
C39 C40 1.537(5) .
C39 H39A 1.0000 .
C40 C41 1.503(5) .
C40 H40A 1.0000 .
C41 O8 1.210(4) .
C42 O7 1.209(4) .
C43 C45 1.509(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.384(5) .
C44 H44A 0.9500 .
C45 C46 1.384(5) .
C46 C47 1.374(5) .
C46 H46A 0.9500 .
C47 C48 1.377(5) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 F1 1.322(4) .
C49 F3 1.324(4) .
C49 F2 1.335(4) .
C49 S1 1.822(4) .
C51 Cl2 1.744(4) .
C51 Cl3 1.746(5) .
C51 Cl1 1.759(5) .
C51 H51A 1.0000 .
C52 Cl6 1.754(4) .
C52 Cl5 1.755(4) .
C52 Cl4 1.769(4) .
C52 H52A 1.0000 .
C53 Cl8 1.738(4) .
C53 Cl7 1.751(4) .
C53 Cl9 1.755(4) .
C53 H53A 1.0000 .
C54 Cl12 1.738(5) .
C54 Cl10 1.739(5) .
C54 Cl11 1.760(5) .
C54 H54A 1.0000 .
N9 O14 1.236(4) .
N9 O12 1.241(4) .
N9 O13 1.265(4) .
S1 O9 1.424(3) .
S1 O10 1.433(3) .
S1 O11 1.438(3) .
