#------------------------------------------------------------------------------
#$Date: 2016-03-27 06:00:31 +0300 (Sun, 27 Mar 2016) $
#$Revision: 180544 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051228.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_7051228
loop_
_publ_author_name
'Tong, Ming-Liang'
'Wu, Ying-Miao'
'Zheng, Shao-Liang'
'Chen, Xiao-Ming'
'Yuen, Tan'
'Lin, Chuan-Long'
'Huang, Xiaoying'
'Li, Jing'
_publ_section_title
;
 A three-dimensional honeycomb-like network constructed with novel
 one-dimensional S-shaped chains via hydrogen bonding and π--π
 interactions
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1482
_journal_page_last               1485
_journal_paper_doi               10.1039/b107655h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C36 H30 Cl2 Cu N6 O11'
_chemical_formula_weight         857.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.246(3)
_cell_length_b                   22.372(4)
_cell_length_c                   21.359(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7170(2)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38576
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.866322
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14020
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                7058
_reflns_number_total             14020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107655h.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36 H30 Cl2 Cu1 N6 O11'
_cod_database_code               7051228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75386(3) 0.585570(19) 0.74835(2) 0.03609(15) Uani 1 d . . .
Cu2 Cu 0.25407(3) 0.65794(2) 0.75035(2) 0.03514(15) Uani 1 d . . .
O1W O 0.85605(18) 0.51591(12) 0.74047(15) 0.0573(8) Uani 1 d . . .
H1WA H 0.8950 0.4994 0.7818 0.080 Uiso 1 d R . .
H1WB H 0.8719 0.5027 0.6974 0.080 Uiso 1 d R . .
O2W O 0.70839(19) 0.58360(12) 0.65736(13) 0.0543(8) Uani 1 d . . .
H2WA H 0.6695 0.5531 0.6309 0.080 Uiso 1 d R . .
H2WB H 0.7206 0.6122 0.6264 0.080 Uiso 1 d R . .
O3W O 0.7951(2) 0.59546(12) 0.83885(13) 0.0560(8) Uani 1 d . . .
H3WA H 0.8295 0.6231 0.8666 0.080 Uiso 1 d R . .
H3WB H 0.7720 0.5734 0.8678 0.080 Uiso 1 d R . .
O4W O 0.29968(19) 0.65250(12) 0.84105(13) 0.0527(8) Uani 1 d . . .
H4WA H 0.3297 0.6230 0.8698 0.080 Uiso 1 d R . .
H4WB H 0.2715 0.6730 0.8721 0.080 Uiso 1 d R . .
O5W O 0.35257(18) 0.72756(12) 0.73455(15) 0.0592(9) Uani 1 d . . .
H5WA H 0.3494 0.7311 0.6882 0.080 Uiso 1 d R . .
H5WB H 0.3835 0.7604 0.7552 0.080 Uiso 1 d R . .
O6W O 0.20541(19) 0.65634(12) 0.66003(13) 0.0525(8) Uani 1 d . . .
H6WA H 0.1595 0.6831 0.6327 0.080 Uiso 1 d R . .
H6WB H 0.2055 0.6272 0.6293 0.080 Uiso 1 d R . .
N1 N 0.6641(2) 0.51887(13) 0.76291(15) 0.0371(8) Uani 1 d . . .
N2 N 0.3034(2) 0.57423(13) 0.73926(15) 0.0374(8) Uani 1 d . . .
N3 N 0.8024(2) 0.66961(13) 0.73529(15) 0.0354(8) Uani 1 d . . .
N4 N 1.1635(2) 0.72438(13) 0.76410(15) 0.0366(8) Uani 1 d . . .
N5 N 0.5937(2) 0.50359(15) 0.59883(16) 0.0476(9) Uani 1 d . . .
N6 N 0.2388(2) 0.56612(15) 0.57690(16) 0.0463(9) Uani 1 d . . .
N7 N 0.7414(2) 0.52758(17) 0.93445(18) 0.0593(10) Uani 1 d . . .
N8 N 0.3751(2) 0.55349(16) 0.89515(16) 0.0494(9) Uani 1 d . . .
N9 N 0.2354(3) 0.71629(16) 0.93427(18) 0.0577(10) Uani 1 d . . .
N10 N -0.1311(3) 0.69457(16) 0.89271(17) 0.0510(9) Uani 1 d . . .
N11 N 1.0921(2) 0.73732(15) 0.60124(16) 0.0462(9) Uani 1 d . . .
N12 N 0.7351(3) 0.67642(15) 0.56954(17) 0.0527(10) Uani 1 d . . .
C1 C 0.6913(3) 0.46246(18) 0.7702(2) 0.0485(11) Uani 1 d . . .
H1A H 0.7542 0.4546 0.7764 0.080 Uiso 1 d R . .
C2 C 0.6333(3) 0.41464(18) 0.7690(2) 0.0566(13) Uani 1 d . . .
H2A H 0.6562 0.3747 0.7757 0.080 Uiso 1 d R . .
C3 C 0.5436(3) 0.42443(16) 0.7587(2) 0.0443(11) Uani 1 d . . .
H3A H 0.5027 0.3915 0.7556 0.080 Uiso 1 d R . .
C4 C 0.5111(2) 0.48308(16) 0.75265(17) 0.0332(9) Uani 1 d . . .
C5 C 0.5740(2) 0.53015(15) 0.75700(17) 0.0315(9) Uani 1 d . . .
C6 C 0.5445(2) 0.59009(15) 0.75771(19) 0.0354(9) Uani 1 d . . .
H6A H 0.5874 0.6219 0.7611 0.080 Uiso 1 d R . .
C7 C 0.4578(2) 0.60337(16) 0.75351(19) 0.0374(9) Uani 1 d . . .
H7A H 0.4402 0.6444 0.7558 0.080 Uiso 1 d R . .
C8 C 0.3911(2) 0.55772(16) 0.74591(17) 0.0316(9) Uani 1 d . . .
C9 C 0.4174(2) 0.49721(15) 0.74375(17) 0.0320(9) Uani 1 d . . .
C10 C 0.3498(3) 0.45439(17) 0.73244(19) 0.0419(10) Uani 1 d . . .
H10A H 0.3650 0.4130 0.7292 0.080 Uiso 1 d R . .
C11 C 0.2625(3) 0.47157(18) 0.7248(2) 0.0461(11) Uani 1 d . . .
H11A H 0.2161 0.4420 0.7177 0.080 Uiso 1 d R . .
C12 C 0.2419(3) 0.53114(18) 0.72902(19) 0.0411(10) Uani 1 d . . .
H12A H 0.1804 0.5427 0.7238 0.080 Uiso 1 d R . .
C13 C 0.7412(3) 0.71289(18) 0.7262(2) 0.0426(10) Uani 1 d . . .
H13A H 0.6796 0.7014 0.7202 0.080 Uiso 1 d R . .
C14 C 0.7621(3) 0.77261(18) 0.7240(2) 0.0475(11) Uani 1 d . . .
H14A H 0.7157 0.8021 0.7170 0.080 Uiso 1 d R . .
C15 C 0.8494(3) 0.79017(17) 0.7328(2) 0.0422(10) Uani 1 d . . .
H15A H 0.8648 0.8318 0.7322 0.080 Uiso 1 d R . .
C16 C 0.9165(2) 0.74687(16) 0.74245(17) 0.0336(9) Uani 1 d . . .
C17 C 0.8909(2) 0.68600(15) 0.74162(17) 0.0311(9) Uani 1 d . . .
C18 C 0.9562(2) 0.63997(16) 0.74681(19) 0.0366(9) Uani 1 d . . .
H18A H 0.9379 0.5989 0.7465 0.080 Uiso 1 d R . .
C19 C 1.0435(2) 0.65319(16) 0.75239(19) 0.0373(10) Uani 1 d . . .
H19A H 1.0862 0.6215 0.7541 0.080 Uiso 1 d R . .
C20 C 1.0737(2) 0.71381(15) 0.75583(17) 0.0310(9) Uani 1 d . . .
C21 C 1.0111(2) 0.76057(15) 0.75267(18) 0.0325(9) Uani 1 d . . .
C22 C 1.0440(3) 0.81900(16) 0.7612(2) 0.0447(11) Uani 1 d . . .
H22A H 1.0037 0.8523 0.7580 0.080 Uiso 1 d R . .
C23 C 1.1341(3) 0.82822(18) 0.7740(2) 0.0557(13) Uani 1 d . . .
H23A H 1.1575 0.8677 0.7829 0.080 Uiso 1 d R . .
C24 C 1.1917(3) 0.78028(18) 0.7744(2) 0.0470(11) Uani 1 d . . .
H24A H 1.2548 0.7876 0.7823 0.080 Uiso 1 d R . .
C25 C 0.6190(3) 0.4479(2) 0.5898(2) 0.0556(12) Uani 1 d . . .
H25A H 0.6815 0.4390 0.5972 0.080 Uiso 1 d R . .
C26 C 0.5577(3) 0.4020(2) 0.5701(2) 0.0608(13) Uani 1 d . . .
H26A H 0.5783 0.3623 0.5638 0.080 Uiso 1 d R . .
C27 C 0.4689(3) 0.41422(18) 0.5600(2) 0.0510(12) Uani 1 d . . .
H27A H 0.4263 0.3833 0.5459 0.080 Uiso 1 d R . .
C28 C 0.4395(3) 0.47248(17) 0.56934(18) 0.0391(10) Uani 1 d . . .
C29 C 0.5051(3) 0.51652(18) 0.58847(19) 0.0403(10) Uani 1 d . . .
C30 C 0.4795(3) 0.57596(18) 0.59920(19) 0.0447(11) Uani 1 d . . .
H30A H 0.5248 0.6059 0.6100 0.080 Uiso 1 d R . .
C31 C 0.3930(3) 0.59115(18) 0.59523(19) 0.0451(11) Uani 1 d . . .
H31A H 0.3777 0.6315 0.6041 0.080 Uiso 1 d R . .
C32 C 0.3245(3) 0.54791(17) 0.57742(18) 0.0388(10) Uani 1 d . . .
C33 C 0.3467(3) 0.48885(17) 0.56215(18) 0.0383(10) Uani 1 d . . .
C34 C 0.2748(3) 0.44990(19) 0.5407(2) 0.0526(12) Uani 1 d . . .
H34A H 0.2865 0.4099 0.5280 0.080 Uiso 1 d R . .
C35 C 0.1896(3) 0.4696(2) 0.5368(2) 0.0592(13) Uani 1 d . . .
H35A H 0.1406 0.4437 0.5205 0.080 Uiso 1 d R . .
C36 C 0.1746(3) 0.5269(2) 0.5570(2) 0.0533(12) Uani 1 d . . .
H36A H 0.1143 0.5390 0.5573 0.080 Uiso 1 d R . .
C37 C 0.7795(3) 0.4750(2) 0.9489(2) 0.0678(14) Uani 1 d . . .
H37A H 0.8431 0.4725 0.9526 0.080 Uiso 1 d R . .
C38 C 0.7327(3) 0.4235(2) 0.9574(2) 0.0614(13) Uani 1 d . . .
H38A H 0.7639 0.3870 0.9700 0.080 Uiso 1 d R . .
C39 C 0.6419(3) 0.42556(19) 0.9490(2) 0.0509(11) Uani 1 d . . .
H39A H 0.6081 0.3899 0.9529 0.080 Uiso 1 d R . .
C40 C 0.5975(3) 0.48023(18) 0.93389(19) 0.0434(10) Uani 1 d . . .
C41 C 0.6511(3) 0.53111(19) 0.9291(2) 0.0482(11) Uani 1 d . . .
C42 C 0.6107(3) 0.58842(19) 0.9185(2) 0.0535(12) Uani 1 d . . .
H42A H 0.6478 0.6229 0.9170 0.080 Uiso 1 d R . .
C43 C 0.5215(3) 0.59536(19) 0.9107(2) 0.0507(12) Uani 1 d . . .
H43A H 0.4960 0.6347 0.9063 0.080 Uiso 1 d R . .
C44 C 0.4644(3) 0.54466(18) 0.90936(18) 0.0426(10) Uani 1 d . . .
C45 C 0.5019(3) 0.48698(18) 0.92183(19) 0.0414(10) Uani 1 d . . .
C46 C 0.4423(3) 0.43915(19) 0.9210(2) 0.0524(12) Uani 1 d . . .
H46A H 0.4650 0.3995 0.9301 0.080 Uiso 1 d R . .
C47 C 0.3528(3) 0.4486(2) 0.9070(2) 0.0575(12) Uani 1 d . . .
H47A H 0.3115 0.4160 0.9061 0.080 Uiso 1 d R . .
C48 C 0.3220(3) 0.5072(2) 0.8947(2) 0.0569(12) Uani 1 d . . .
H48A H 0.2588 0.5139 0.8850 0.080 Uiso 1 d R . .
C49 C 0.2756(3) 0.7671(2) 0.9525(2) 0.0642(14) Uani 1 d . . .
H49A H 0.3394 0.7689 0.9573 0.080 Uiso 1 d R . .
C50 C 0.2301(3) 0.8186(2) 0.9639(2) 0.0619(13) Uani 1 d . . .
H50A H 0.2623 0.8541 0.9791 0.080 Uiso 1 d R . .
C51 C 0.1389(3) 0.81774(18) 0.9546(2) 0.0523(12) Uani 1 d . . .
H51A H 0.1060 0.8532 0.9607 0.080 Uiso 1 d R . .
C52 C 0.0932(3) 0.76450(17) 0.93519(19) 0.0430(10) Uani 1 d . . .
C53 C 0.1450(3) 0.71370(18) 0.92770(19) 0.0464(11) Uani 1 d . . .
C54 C 0.1035(3) 0.65701(18) 0.9125(2) 0.0536(12) Uani 1 d . . .
H54A H 0.1397 0.6226 0.9085 0.080 Uiso 1 d R . .
C55 C 0.0143(3) 0.65142(19) 0.9041(2) 0.0509(12) Uani 1 d . . .
H55A H -0.0122 0.6126 0.8966 0.080 Uiso 1 d R . .
C56 C -0.0415(3) 0.70284(18) 0.90684(19) 0.0438(10) Uani 1 d . . .
C57 C -0.0032(3) 0.75955(17) 0.92232(19) 0.0418(10) Uani 1 d . . .
C58 C -0.0614(3) 0.80775(19) 0.9237(2) 0.0491(11) Uani 1 d . . .
H58A H -0.0382 0.8470 0.9347 0.080 Uiso 1 d R . .
C59 C -0.1510(3) 0.7985(2) 0.9093(2) 0.0589(13) Uani 1 d . . .
H59A H -0.1914 0.8312 0.9104 0.080 Uiso 1 d R . .
C60 C -0.1837(3) 0.7413(2) 0.8935(2) 0.0577(12) Uani 1 d . . .
H60A H -0.2469 0.7357 0.8826 0.080 Uiso 1 d R . .
C61 C 1.1182(3) 0.7932(2) 0.5969(2) 0.0556(12) Uani 1 d . . .
H61A H 1.1809 0.8016 0.6062 0.080 Uiso 1 d R . .
C62 C 1.0586(3) 0.8404(2) 0.5799(2) 0.0613(13) Uani 1 d . . .
H62A H 1.0802 0.8803 0.5759 0.080 Uiso 1 d R . .
C63 C 0.9695(3) 0.82921(18) 0.5687(2) 0.0510(12) Uani 1 d . . .
H63A H 0.9276 0.8612 0.5575 0.080 Uiso 1 d R . .
C64 C 0.9383(3) 0.77065(17) 0.57360(18) 0.0393(10) Uani 1 d . . .
C65 C 1.0031(3) 0.72526(17) 0.58879(18) 0.0396(10) Uani 1 d . . .
C66 C 0.9761(3) 0.66473(18) 0.59433(19) 0.0466(11) Uani 1 d . . .
H66A H 1.0206 0.6341 0.6031 0.080 Uiso 1 d R . .
C67 C 0.8888(3) 0.65009(18) 0.5873(2) 0.0474(11) Uani 1 d . . .
H67A H 0.8722 0.6091 0.5918 0.080 Uiso 1 d R . .
C68 C 0.8215(3) 0.69451(18) 0.57344(19) 0.0423(10) Uani 1 d . . .
C69 C 0.8452(3) 0.75477(17) 0.56403(18) 0.0399(10) Uani 1 d . . .
C70 C 0.7748(3) 0.79599(19) 0.5474(2) 0.0525(12) Uani 1 d . . .
H70A H 0.7877 0.8372 0.5404 0.080 Uiso 1 d R . .
C71 C 0.6891(3) 0.7769(2) 0.5404(2) 0.0609(13) Uani 1 d . . .
H71A H 0.6411 0.8045 0.5274 0.080 Uiso 1 d R . .
C72 C 0.6725(3) 0.7176(2) 0.5529(2) 0.0588(13) Uani 1 d . . .
H72A H 0.6115 0.7054 0.5493 0.080 Uiso 1 d R . .
Cl1 Cl 0.46789(10) 0.77175(6) 0.61360(8) 0.0788(4) Uani 1 d . . .
O1 O 0.4736(3) 0.7847(2) 0.54988(19) 0.1071(14) Uani 1 d . . .
O2 O 0.5032(3) 0.71673(16) 0.6369(3) 0.1282(18) Uani 1 d . . .
O3 O 0.5182(5) 0.8150(2) 0.6511(3) 0.170(3) Uani 1 d U . .
O4 O 0.3781(3) 0.7753(3) 0.6203(3) 0.189(3) Uani 1 d . . .
Cl2 Cl 0.98063(9) 0.46732(5) 0.62524(6) 0.0612(3) Uani 1 d . . .
O5 O 1.0413(3) 0.42829(17) 0.66388(19) 0.1141(16) Uani 1 d . . .
O6 O 1.0052(3) 0.52665(14) 0.6428(2) 0.1061(15) Uani 1 d . . .
O7 O 0.8939(3) 0.4553(2) 0.6361(2) 0.138(2) Uani 1 d . . .
O8 O 0.9854(2) 0.45464(16) 0.56037(16) 0.0753(10) Uani 1 d . . .
Cl3 Cl 0.55955(9) 0.77348(5) 0.84662(7) 0.0616(3) Uani 1 d . . .
O9 O 0.5647(5) 0.7663(3) 0.9103(2) 0.192(3) Uani 1 d U . .
O10 O 0.6130(3) 0.82027(18) 0.8360(3) 0.160(2) Uani 1 d . . .
O11 O 0.5827(3) 0.72012(16) 0.8201(2) 0.1168(16) Uani 1 d . . .
O12 O 0.4700(3) 0.79076(19) 0.8233(3) 0.1260(17) Uani 1 d . . .
Cl4 Cl 1.06593(9) 0.47416(5) 0.85318(7) 0.0624(3) Uani 1 d . . .
O13 O 1.1126(3) 0.42575(17) 0.8343(3) 0.1309(18) Uani 1 d . . .
O14 O 0.9756(3) 0.4615(2) 0.8366(3) 0.149(2) Uani 1 d . . .
O15 O 1.0871(5) 0.4782(2) 0.9179(2) 0.175(3) Uani 1 d U . .
O16 O 1.0890(3) 0.52705(15) 0.8237(2) 0.0965(13) Uani 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'
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
_geom_angle_publ_flag
O3W Cu1 O2W 174.45(12) . . ?
O3W Cu1 N3 88.27(12) . . ?
O2W Cu1 N3 87.61(12) . . ?
O3W Cu1 N1 92.21(12) . . ?
O2W Cu1 N1 90.33(12) . . ?
N3 Cu1 N1 159.32(12) . . ?
O3W Cu1 O1W 92.71(12) . . ?
O2W Cu1 O1W 92.23(12) . . ?
N3 Cu1 O1W 110.82(11) . . ?
N1 Cu1 O1W 89.82(11) . . ?
O6W Cu2 O4W 175.13(12) . . ?
O6W Cu2 N2 87.23(12) . . ?
O4W Cu2 N2 89.09(12) . . ?
O6W Cu2 N4 90.40(12) . 1_455 ?
O4W Cu2 N4 91.90(12) . 1_455 ?
N2 Cu2 N4 159.13(12) . 1_455 ?
O6W Cu2 O5W 90.67(12) . . ?
O4W Cu2 O5W 93.61(12) . . ?
N2 Cu2 O5W 110.52(11) . . ?
N4 Cu2 O5W 90.22(11) 1_455 . ?
Cu1 O1W O7 130.81(19) . . ?
Cu1 O1W O14 128.81(18) . . ?
O7 O1W O14 100.3(2) . . ?
Cu1 O2W N5 125.04(14) . . ?
Cu1 O2W N12 124.68(14) . . ?
N5 O2W N12 109.72(14) . . ?
Cu1 O3W N10 124.46(15) . 1_655 ?
Cu1 O3W N7 125.77(15) . . ?
N10 O3W N7 107.16(15) 1_655 . ?
Cu2 O4W N8 122.38(14) . . ?
Cu2 O4W N9 125.14(14) . . ?
N8 O4W N9 107.31(14) . . ?
Cu2 O5W O4 127.5(2) . . ?
Cu2 O5W O12 128.85(18) . . ?
O4 O5W O12 103.5(2) . . ?
Cu2 O6W N11 123.97(14) . 1_455 ?
Cu2 O6W N6 124.37(14) . . ?
N11 O6W N6 111.60(14) 1_455 . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Cu1 119.8(3) . . ?
C5 N1 Cu1 121.6(2) . . ?
C12 N2 C8 117.8(3) . . ?
C12 N2 Cu2 114.7(3) . . ?
C8 N2 Cu2 127.3(2) . . ?
C13 N3 C17 117.9(3) . . ?
C13 N3 Cu1 115.1(3) . . ?
C17 N3 Cu1 126.7(2) . . ?
C24 N4 C20 118.1(3) . . ?
C24 N4 Cu2 119.4(3) . 1_655 ?
C20 N4 Cu2 122.1(2) . 1_655 ?
C25 N5 C29 118.8(4) . . ?
C25 N5 O2W 121.1(3) . . ?
C29 N5 O2W 119.0(3) . . ?
C36 N6 C32 117.1(4) . . ?
C36 N6 O6W 118.3(3) . . ?
C32 N6 O6W 119.4(3) . . ?
C37 N7 C41 117.8(4) . . ?
C37 N7 O3W 118.8(3) . . ?
C41 N7 O3W 109.3(3) . . ?
C48 N8 C44 118.7(4) . . ?
C48 N8 O4W 115.8(3) . . ?
C44 N8 O4W 123.9(3) . . ?
C49 N9 C53 118.5(4) . . ?
C49 N9 O4W 116.9(3) . . ?
C53 N9 O4W 112.6(3) . . ?
C60 N10 C56 118.6(4) . . ?
C61 N11 C65 118.4(4) . . ?
C72 N12 C68 116.7(4) . . ?
C72 N12 O2W 119.8(3) . . ?
C68 N12 O2W 114.9(3) . . ?
N1 C1 C2 123.1(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.6(4) . . ?
C3 C4 C5 117.8(3) . . ?
C3 C4 C9 122.9(3) . . ?
C5 C4 C9 119.3(3) . . ?
N1 C5 C6 119.0(3) . . ?
N1 C5 C4 121.4(3) . . ?
C6 C5 C4 119.5(3) . . ?
C7 C6 C5 121.3(3) . . ?
C6 C7 C8 121.5(3) . . ?
N2 C8 C9 122.2(3) . . ?
N2 C8 C7 118.7(3) . . ?
C9 C8 C7 119.1(3) . . ?
C10 C9 C8 117.1(3) . . ?
C10 C9 C4 123.8(3) . . ?
C8 C9 C4 119.1(3) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 119.5(4) . . ?
N2 C12 C11 123.3(4) . . ?
N3 C13 C14 123.3(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C16 119.4(4) . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 C21 123.9(3) . . ?
C17 C16 C21 118.0(3) . . ?
N3 C17 C16 121.3(3) . . ?
N3 C17 C18 118.2(3) . . ?
C16 C17 C18 120.5(3) . . ?
C19 C18 C17 120.9(3) . . ?
C18 C19 C20 121.1(3) . . ?
N4 C20 C21 122.1(3) . . ?
N4 C20 C19 118.4(3) . . ?
C21 C20 C19 119.5(3) . . ?
C22 C21 C20 117.5(3) . . ?
C22 C21 C16 122.7(3) . . ?
C20 C21 C16 119.8(3) . . ?
C23 C22 C21 119.4(4) . . ?
C22 C23 C24 119.9(4) . . ?
N4 C24 C23 122.8(4) . . ?
N5 C25 C26 122.4(4) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C28 119.8(4) . . ?
C27 C28 C29 117.5(4) . . ?
C27 C28 C33 123.4(4) . . ?
C29 C28 C33 119.0(4) . . ?
N5 C29 C28 122.0(4) . . ?
N5 C29 C30 117.9(4) . . ?
C28 C29 C30 120.0(4) . . ?
C31 C30 C29 121.4(4) . . ?
C30 C31 C32 120.5(4) . . ?
N6 C32 C33 122.9(4) . . ?
N6 C32 C31 117.0(4) . . ?
C33 C32 C31 120.1(4) . . ?
C34 C33 C32 116.6(4) . . ?
C34 C33 C28 124.6(4) . . ?
C32 C33 C28 118.8(3) . . ?
C35 C34 C33 119.9(4) . . ?
C34 C35 C36 119.3(4) . . ?
N6 C36 C35 124.0(4) . . ?
N7 C37 C38 123.7(5) . . ?
C39 C38 C37 119.3(4) . . ?
C38 C39 C40 119.6(4) . . ?
C39 C40 C41 117.1(4) . . ?
C39 C40 C45 124.1(4) . . ?
C41 C40 C45 118.7(4) . . ?
N7 C41 C40 122.3(4) . . ?
N7 C41 C42 117.9(4) . . ?
C40 C41 C42 119.8(4) . . ?
C43 C42 C41 121.4(4) . . ?
C42 C43 C44 120.6(4) . . ?
N8 C44 C45 122.0(4) . . ?
N8 C44 C43 118.3(4) . . ?
C45 C44 C43 119.7(4) . . ?
C46 C45 C44 117.0(4) . . ?
C46 C45 C40 123.7(4) . . ?
C44 C45 C40 119.4(4) . . ?
C47 C46 C45 120.5(4) . . ?
C46 C47 C48 118.4(4) . . ?
N8 C48 C47 123.4(4) . . ?
N9 C49 C50 123.1(5) . . ?
C51 C50 C49 119.3(4) . . ?
C50 C51 C52 119.5(4) . . ?
C51 C52 C53 117.3(4) . . ?
C51 C52 C57 123.6(4) . . ?
C53 C52 C57 119.1(4) . . ?
N9 C53 C52 122.1(4) . . ?
N9 C53 C54 117.4(4) . . ?
C52 C53 C54 120.5(4) . . ?
C55 C54 C53 120.6(4) . . ?
C54 C55 C56 120.7(4) . . ?
N10 C56 C57 122.2(4) . . ?
N10 C56 C55 117.4(4) . . ?
C57 C56 C55 120.4(4) . . ?
C58 C57 C56 117.4(4) . . ?
C58 C57 C52 124.2(4) . . ?
C56 C57 C52 118.5(4) . . ?
C59 C58 C57 119.5(4) . . ?
C58 C59 C60 119.8(4) . . ?
N10 C60 C59 122.6(5) . . ?
N11 C61 C62 122.9(4) . . ?
C63 C62 C61 119.4(4) . . ?
C62 C63 C64 119.9(4) . . ?
C63 C64 C65 117.1(4) . . ?
C63 C64 C69 123.8(4) . . ?
C65 C64 C69 119.1(4) . . ?
N11 C65 C64 122.3(4) . . ?
N11 C65 C66 117.6(4) . . ?
C64 C65 C66 120.0(4) . . ?
C67 C66 C65 120.9(4) . . ?
C66 C67 C68 120.9(4) . . ?
N12 C68 C69 122.6(4) . . ?
N12 C68 C67 117.3(4) . . ?
C69 C68 C67 120.1(4) . . ?
C70 C69 C68 117.1(4) . . ?
C70 C69 C64 124.1(4) . . ?
C68 C69 C64 118.9(4) . . ?
C71 C70 C69 119.8(4) . . ?
C70 C71 C72 119.1(4) . . ?
N12 C72 C71 124.6(5) . . ?
O3 Cl1 O2 105.6(3) . . ?
O3 Cl1 O4 110.4(4) . . ?
O2 Cl1 O4 109.5(3) . . ?
O3 Cl1 O1 106.8(3) . . ?
O2 Cl1 O1 116.1(3) . . ?
O4 Cl1 O1 108.4(3) . . ?
Cl1 O4 O5W 111.2(3) . . ?
O7 Cl2 O6 110.4(3) . . ?
O7 Cl2 O5 108.7(3) . . ?
O6 Cl2 O5 107.9(3) . . ?
O7 Cl2 O8 109.4(3) . . ?
O6 Cl2 O8 112.8(2) . . ?
O5 Cl2 O8 107.5(2) . . ?
Cl2 O7 O1W 112.1(2) . . ?
O9 Cl3 O10 109.0(4) . . ?
O9 Cl3 O11 109.4(3) . . ?
O10 Cl3 O11 112.7(3) . . ?
O9 Cl3 O12 105.4(4) . . ?
O10 Cl3 O12 107.2(3) . . ?
O11 Cl3 O12 112.8(3) . . ?
Cl3 O12 O5W 124.6(2) . . ?
O15 Cl4 O14 108.5(4) . . ?
O15 Cl4 O13 107.6(4) . . ?
O14 Cl4 O13 107.5(3) . . ?
O15 Cl4 O16 111.3(3) . . ?
O14 Cl4 O16 111.8(3) . . ?
O13 Cl4 O16 110.0(3) . . ?
Cl4 O14 O1W 126.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3W 1.937(3) . ?
Cu1 O2W 1.945(3) . ?
Cu1 N3 2.058(3) . ?
Cu1 N1 2.085(3) . ?
Cu1 O1W 2.231(3) . ?
Cu2 O6W 1.941(3) . ?
Cu2 O4W 1.943(3) . ?
Cu2 N2 2.047(3) . ?
Cu2 N4 2.085(3) 1_455 ?
Cu2 O5W 2.230(3) . ?
O1W O7 2.757(5) . ?
O1W O14 2.774(5) . ?
O2W N5 2.656(4) . ?
O2W N12 2.875(4) . ?
O3W N10 2.654(4) 1_655 ?
O3W N7 2.782(5) . ?
O4W N8 2.663(4) . ?
O4W N9 2.766(5) . ?
O5W O4 2.753(6) . ?
O5W O12 2.756(5) . ?
O6W N11 2.660(4) 1_455 ?
O6W N6 2.794(4) . ?
N1 C1 1.329(5) . ?
N1 C5 1.380(4) . ?
N2 C12 1.335(5) . ?
N2 C8 1.370(5) . ?
N3 C13 1.335(5) . ?
N3 C17 1.381(4) . ?
N4 C24 1.328(5) . ?
N4 C20 1.370(4) . ?
N4 Cu2 2.085(3) 1_655 ?
N5 C25 1.328(5) . ?
N5 C29 1.359(5) . ?
N6 C36 1.327(5) . ?
N6 C32 1.367(5) . ?
N7 C37 1.324(6) . ?
N7 C41 1.364(5) . ?
N8 C48 1.313(5) . ?
N8 C44 1.356(5) . ?
N9 C49 1.318(5) . ?
N9 C53 1.362(5) . ?
N10 C60 1.319(5) . ?
N10 C56 1.360(5) . ?
N11 C61 1.320(5) . ?
N11 C65 1.363(5) . ?
N12 C72 1.329(5) . ?
N12 C68 1.366(5) . ?
C1 C2 1.385(6) . ?
C2 C3 1.364(5) . ?
C3 C4 1.400(5) . ?
C4 C5 1.416(5) . ?
C4 C9 1.442(5) . ?
C5 C6 1.415(5) . ?
C6 C7 1.342(5) . ?
C7 C8 1.431(5) . ?
C8 C9 1.415(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.367(5) . ?
C11 C12 1.376(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.416(5) . ?
C16 C21 1.452(5) . ?
C17 C18 1.422(5) . ?
C18 C19 1.348(5) . ?
C19 C20 1.430(5) . ?
C20 C21 1.410(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.367(5) . ?
C23 C24 1.386(6) . ?
C25 C26 1.402(6) . ?
C26 C27 1.361(6) . ?
C27 C28 1.404(5) . ?
C28 C29 1.412(5) . ?
C28 C33 1.444(5) . ?
C29 C30 1.416(5) . ?
C30 C31 1.350(6) . ?
C31 C32 1.425(5) . ?
C32 C33 1.416(5) . ?
C33 C34 1.412(5) . ?
C34 C35 1.360(6) . ?
C35 C36 1.384(6) . ?
C37 C38 1.384(7) . ?
C38 C39 1.365(6) . ?
C39 C40 1.407(5) . ?
C40 C41 1.415(6) . ?
C40 C45 1.443(6) . ?
C41 C42 1.423(6) . ?
C42 C43 1.349(6) . ?
C43 C44 1.427(6) . ?
C44 C45 1.417(5) . ?
C45 C46 1.402(6) . ?
C46 C47 1.361(6) . ?
C47 C48 1.402(6) . ?
C49 C50 1.388(6) . ?
C50 C51 1.369(6) . ?
C51 C52 1.405(5) . ?
C52 C53 1.409(6) . ?
C52 C57 1.450(6) . ?
C53 C54 1.429(6) . ?
C54 C55 1.345(6) . ?
C55 C56 1.438(6) . ?
C56 C57 1.411(5) . ?
C57 C58 1.401(6) . ?
C58 C59 1.362(6) . ?
C59 C60 1.392(6) . ?
C61 C62 1.398(6) . ?
C62 C63 1.360(6) . ?
C63 C64 1.404(5) . ?
C64 C65 1.414(5) . ?
C64 C69 1.442(5) . ?
C65 C66 1.427(5) . ?
C66 C67 1.352(6) . ?
C67 C68 1.422(5) . ?
C68 C69 1.419(5) . ?
C69 C70 1.412(5) . ?
C70 C71 1.356(6) . ?
C71 C72 1.385(6) . ?
Cl1 O3 1.396(5) . ?
Cl1 O2 1.399(4) . ?
Cl1 O4 1.404(5) . ?
Cl1 O1 1.409(4) . ?
Cl2 O7 1.408(4) . ?
Cl2 O6 1.412(3) . ?
Cl2 O5 1.424(4) . ?
Cl2 O8 1.429(3) . ?
Cl3 O9 1.358(5) . ?
Cl3 O10 1.370(4) . ?
Cl3 O11 1.393(3) . ?
Cl3 O12 1.421(4) . ?
Cl4 O15 1.366(5) . ?
Cl4 O14 1.390(4) . ?
Cl4 O13 1.393(4) . ?
Cl4 O16 1.414(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O7 1.03 1.76 2.757(5) 159.6 .
O1W H1WA O14 1.04 1.76 2.774(5) 164.4 .
O2W H2WA N5 1.01 1.66 2.656(4) 168.6 .
O2W H2WB N12 0.96 1.92 2.875(4) 172.5 .
O3W H3WA N10 0.95 1.76 2.654(4) 155.3 1_655
O3W H3WB N7 0.91 1.88 2.782(5) 171.6 .
O4W H4WA N8 0.96 1.75 2.663(4) 157.9 .
O4W H4WB N9 0.97 1.81 2.766(5) 171.3 .
O5W H5WA O4 0.99 1.87 2.753(6) 147.6 .
O5W H5WB O12 0.94 1.91 2.756(5) 149.1 .
O6W H6WA N11 1.02 1.65 2.660(4) 167.3 1_455
O6W H6WB N6 0.92 1.89 2.794(4) 164.4 .
