# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_compound_1

_database_code_CSD	172557


_journal_coden_Cambridge      440

loop_
_publ_author_name
_publ_author_address
'Tong, Ming-Liang'
;     
School of Chemistry and Chemical Engineering
Zhongshan University
Guangzhou 510275
P. R. China
;
'Zheng, Shao-Liang'
;     
School of Chemistry and Chemical Engineering
Zhongshan University
Guangzhou 510275
P. R. China
;
'Chen, Xiao-Ming'
;     
School of Chemistry and Chemical Engineering
Zhongshan University
Guangzhou 510275
P. R. China
;
'Yuen, Tan'
;     
Department of Physics
Temple University
Philadelphia, PA 19122
USA
;
'Lin, C. L.'
;     
Department of Physics
Temple University
Philadelphia, PA 19122
USA
;
'Huang, Xiaoying'
;     
Department of Physics
Rutgers University
Camden, NJ 08102
USA
;
'Li, Jing'
;     
Department of Physics
Rutgers University
Camden, NJ 08102
USA
;
#====================================================================

# 1. SUBMISSION DETAILS
_publ_contact_author_name     	'Dr Ming-Liang Tong'  
_publ_contact_author_address 
;
School of Chemistry & Chemical Engineering
Zhongshan University
Xingang Road West
Guangzhou
510275
CHINA
;

_publ_contact_author_phone '86-20-84113986'
_publ_contact_author_fax    '86 20 84112245'
_publ_contact_author_email  cestml@zsu.edu.cn
_publ_requested_joiurnal    'New J. Chem.'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to New J. Chem. (B107655H).

Ming-Liang Tong
;

#=======================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
A three-dimensional honeycomb-like network constructed with
novel one-dimensional S-shaped chains via hydrogen bonding
and p-p interactions
;


#============================================================



_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C36 H30 Cl2 Cu1 N6 O11'
_chemical_formula_weight          857.10

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'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c

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'

_cell_length_a                    15.246(3)
_cell_length_b                    22.372(4)
_cell_length_c                    21.359(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  100.20(3)
_cell_angle_gamma                 90.00
_cell_volume                      7170(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.26
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.588
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3512
_exptl_absorpt_coefficient_mu     0.831
_exptl_absorpt_correction_type    none
_exptl_absorpt_process_details    'SADABS (Blessing, 1995)'
_exptl_absorpt_correction_T_min   0.866322
_exptl_absorpt_correction_T_max   1.000000

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker SMART CCD area detector'
_diffrn_measurement_method        '\f and \w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             38576
_diffrn_reflns_av_R_equivalents   0.0425
_diffrn_reflns_av_sigmaI/netI     0.0619
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          3.88
_diffrn_reflns_theta_max          26.00
_reflns_number_total              14020
_reflns_number_gt                 7058
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement        'Bruker SMART (Bruker, 1998)'
_computing_data_reduction         'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00005(5)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          14020
_refine_ls_number_parameters      1010
_refine_ls_number_restraints      18
_refine_ls_R_factor_all           0.1111
_refine_ls_R_factor_gt            0.0487
_refine_ls_wR_factor_ref          0.1584
_refine_ls_wR_factor_gt           0.1278
_refine_ls_goodness_of_fit_ref    0.968
_refine_ls_restrained_S_all       0.976
_refine_ls_shift/su_max           0.029
_refine_ls_shift/su_mean          0.001

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0274(3) 0.0339(3) 0.0468(3) -0.0024(2) 0.0063(2) -0.0025(2)
Cu2 0.0272(3) 0.0328(3) 0.0450(3) 0.0012(2) 0.0052(2) 0.0022(2)
O1W 0.0403(17) 0.0472(18) 0.088(2) -0.0072(16) 0.0215(17) 0.0035(13)
O2W 0.059(2) 0.0538(18) 0.0474(18) 0.0013(15) 0.0013(15) -0.0208(14)
O3W 0.066(2) 0.0522(18) 0.0490(18) -0.0061(15) 0.0067(16) -0.0259(15)
O4W 0.060(2) 0.0492(17) 0.0465(18) 0.0015(14) 0.0022(15) 0.0227(14)
O5W 0.0446(18) 0.0476(18) 0.089(2) 0.0065(17) 0.0205(17) -0.0053(14)
O6W 0.0537(19) 0.0553(18) 0.0455(18) -0.0025(15) 0.0006(15) 0.0205(14)
N1 0.0294(18) 0.0324(18) 0.050(2) -0.0003(15) 0.0096(16) 0.0014(14)
N2 0.0316(19) 0.0343(18) 0.046(2) -0.0012(15) 0.0052(16) -0.0009(15)
N3 0.0284(18) 0.0336(18) 0.044(2) -0.0024(15) 0.0054(15) 0.0020(14)
N4 0.0298(18) 0.0342(18) 0.046(2) -0.0014(15) 0.0079(16) -0.0030(14)
N5 0.046(2) 0.049(2) 0.049(2) -0.0006(18) 0.0097(18) -0.0046(17)
N6 0.046(2) 0.045(2) 0.047(2) -0.0059(17) 0.0026(18) 0.0008(17)
N7 0.048(2) 0.064(3) 0.066(3) 0.015(2) 0.011(2) 0.005(2)
N8 0.052(2) 0.052(2) 0.045(2) 0.0096(18) 0.0097(19) 0.0128(19)
N9 0.052(3) 0.056(2) 0.061(3) -0.014(2) 0.000(2) 0.0024(19)
N10 0.060(3) 0.047(2) 0.047(2) -0.0065(18) 0.012(2) -0.0133(19)
N11 0.042(2) 0.049(2) 0.049(2) 0.0076(18) 0.0126(18) 0.0050(17)
N12 0.057(3) 0.048(2) 0.053(2) 0.0022(18) 0.008(2) -0.0023(19)
C1 0.033(2) 0.039(2) 0.075(3) 0.004(2) 0.014(2) 0.0059(19)
C2 0.049(3) 0.033(2) 0.092(4) 0.007(2) 0.022(3) 0.009(2)
C3 0.041(3) 0.028(2) 0.068(3) 0.002(2) 0.019(2) -0.0019(18)
C4 0.036(2) 0.028(2) 0.037(2) -0.0005(17) 0.0116(19) 0.0026(16)
C5 0.029(2) 0.032(2) 0.035(2) 0.0006(17) 0.0076(17) -0.0014(16)
C6 0.032(2) 0.026(2) 0.048(2) -0.0054(18) 0.007(2) -0.0034(16)
C7 0.036(2) 0.026(2) 0.050(3) -0.0019(19) 0.009(2) 0.0020(17)
C8 0.035(2) 0.030(2) 0.030(2) -0.0024(17) 0.0057(18) -0.0010(17)
C9 0.035(2) 0.026(2) 0.036(2) 0.0008(17) 0.0082(18) -0.0008(16)
C10 0.039(2) 0.033(2) 0.056(3) -0.003(2) 0.014(2) -0.0029(18)
C11 0.037(2) 0.040(2) 0.062(3) -0.004(2) 0.009(2) -0.0120(19)
C12 0.031(2) 0.045(2) 0.048(3) 0.002(2) 0.007(2) -0.0047(18)
C13 0.033(2) 0.044(2) 0.052(3) 0.000(2) 0.009(2) 0.0041(19)
C14 0.039(3) 0.040(2) 0.065(3) 0.003(2) 0.012(2) 0.0094(19)
C15 0.041(3) 0.030(2) 0.058(3) 0.003(2) 0.016(2) 0.0075(18)
C16 0.034(2) 0.034(2) 0.033(2) -0.0009(17) 0.0088(18) 0.0013(17)
C17 0.029(2) 0.029(2) 0.036(2) -0.0002(17) 0.0061(17) 0.0008(16)
C18 0.033(2) 0.026(2) 0.050(3) 0.0031(18) 0.006(2) -0.0030(17)
C19 0.032(2) 0.029(2) 0.051(3) 0.0018(19) 0.007(2) 0.0032(16)
C20 0.033(2) 0.030(2) 0.030(2) 0.0028(17) 0.0062(17) -0.0016(16)
C21 0.036(2) 0.026(2) 0.037(2) -0.0006(17) 0.0090(19) 0.0031(16)
C22 0.044(3) 0.027(2) 0.067(3) -0.002(2) 0.020(2) 0.0001(18)
C23 0.049(3) 0.030(2) 0.092(4) -0.014(2) 0.025(3) -0.009(2)
C24 0.038(2) 0.041(3) 0.065(3) -0.008(2) 0.016(2) -0.010(2)
C25 0.046(3) 0.055(3) 0.066(3) 0.000(2) 0.012(2) 0.007(2)
C26 0.068(3) 0.040(3) 0.078(4) -0.004(2) 0.023(3) 0.006(2)
C27 0.051(3) 0.040(3) 0.063(3) -0.005(2) 0.013(2) -0.005(2)
C28 0.049(3) 0.035(2) 0.035(2) -0.0022(18) 0.014(2) -0.0056(19)
C29 0.043(3) 0.041(2) 0.038(2) -0.0033(19) 0.008(2) -0.0055(19)
C30 0.054(3) 0.035(2) 0.045(3) -0.003(2) 0.008(2) -0.009(2)
C31 0.056(3) 0.036(2) 0.043(3) -0.0031(19) 0.008(2) -0.003(2)
C32 0.045(3) 0.038(2) 0.033(2) -0.0007(18) 0.006(2) -0.0009(19)
C33 0.045(3) 0.036(2) 0.034(2) -0.0029(18) 0.008(2) -0.0077(18)
C34 0.053(3) 0.047(3) 0.058(3) -0.013(2) 0.012(2) -0.010(2)
C35 0.049(3) 0.065(3) 0.063(3) -0.019(3) 0.009(3) -0.018(2)
C36 0.043(3) 0.065(3) 0.050(3) -0.004(2) 0.004(2) -0.001(2)
C37 0.046(3) 0.075(4) 0.081(4) 0.012(3) 0.008(3) 0.016(3)
C38 0.062(3) 0.061(3) 0.060(3) 0.010(3) 0.010(3) 0.019(3)
C39 0.056(3) 0.047(3) 0.049(3) 0.002(2) 0.006(2) 0.010(2)
C40 0.054(3) 0.042(2) 0.034(2) 0.0030(19) 0.009(2) 0.009(2)
C41 0.051(3) 0.048(3) 0.044(3) 0.003(2) 0.006(2) 0.006(2)
C42 0.064(3) 0.044(3) 0.052(3) 0.006(2) 0.007(3) 0.001(2)
C43 0.061(3) 0.038(3) 0.053(3) 0.005(2) 0.010(3) 0.007(2)
C44 0.057(3) 0.039(2) 0.032(2) 0.0023(19) 0.009(2) 0.011(2)
C45 0.049(3) 0.039(2) 0.036(2) 0.0039(19) 0.007(2) 0.005(2)
C46 0.063(3) 0.041(3) 0.053(3) 0.005(2) 0.012(3) 0.007(2)
C47 0.055(3) 0.058(3) 0.058(3) 0.004(2) 0.007(3) -0.006(2)
C48 0.053(3) 0.068(3) 0.050(3) 0.010(3) 0.011(2) 0.007(3)
C49 0.057(3) 0.060(3) 0.074(4) -0.020(3) 0.006(3) -0.014(3)
C50 0.065(3) 0.054(3) 0.064(3) -0.020(3) 0.004(3) -0.014(3)
C51 0.068(3) 0.038(2) 0.053(3) -0.012(2) 0.018(3) -0.010(2)
C52 0.054(3) 0.037(2) 0.038(2) -0.0015(19) 0.009(2) -0.003(2)
C53 0.057(3) 0.042(3) 0.038(2) -0.006(2) 0.002(2) -0.003(2)
C54 0.069(4) 0.038(3) 0.052(3) -0.006(2) 0.004(3) 0.001(2)
C55 0.070(3) 0.036(2) 0.045(3) -0.004(2) 0.005(3) -0.011(2)
C56 0.057(3) 0.041(2) 0.035(2) -0.0050(19) 0.012(2) -0.008(2)
C57 0.057(3) 0.033(2) 0.035(2) -0.0023(18) 0.008(2) -0.005(2)
C58 0.062(3) 0.039(2) 0.048(3) -0.005(2) 0.015(2) -0.006(2)
C59 0.063(3) 0.054(3) 0.062(3) -0.006(2) 0.017(3) 0.004(3)
C60 0.057(3) 0.067(3) 0.050(3) -0.011(3) 0.012(2) -0.010(3)
C61 0.055(3) 0.054(3) 0.060(3) 0.004(2) 0.017(3) 0.001(2)
C62 0.067(4) 0.044(3) 0.077(4) 0.002(2) 0.023(3) -0.003(2)
C63 0.058(3) 0.036(2) 0.061(3) 0.004(2) 0.015(2) 0.006(2)
C64 0.051(3) 0.034(2) 0.034(2) -0.0007(18) 0.011(2) 0.0057(19)
C65 0.049(3) 0.038(2) 0.034(2) -0.0004(18) 0.011(2) 0.0104(19)
C66 0.057(3) 0.040(2) 0.043(3) 0.008(2) 0.008(2) 0.013(2)
C67 0.058(3) 0.037(2) 0.046(3) 0.005(2) 0.007(2) 0.002(2)
C68 0.046(3) 0.041(2) 0.040(3) 0.000(2) 0.005(2) 0.003(2)
C69 0.048(3) 0.036(2) 0.034(2) -0.0021(18) 0.005(2) 0.0070(19)
C70 0.057(3) 0.043(3) 0.058(3) 0.005(2) 0.012(3) 0.010(2)
C71 0.053(3) 0.062(3) 0.064(3) 0.001(3) -0.001(3) 0.012(2)
C72 0.050(3) 0.061(3) 0.062(3) -0.005(3) -0.001(2) 0.005(2)
Cl1 0.0882(11) 0.0604(9) 0.0988(12) 0.0107(8) 0.0468(9) 0.0054(7)
O1 0.093(3) 0.153(4) 0.080(3) 0.004(3) 0.028(3) 0.009(3)
O2 0.154(4) 0.047(2) 0.196(5) 0.012(3) 0.066(4) 0.014(2)
O3 0.299(8) 0.081(3) 0.121(4) -0.010(3) 0.010(5) -0.034(4)
O4 0.104(4) 0.283(8) 0.204(6) 0.139(6) 0.098(4) 0.067(4)
Cl2 0.0677(8) 0.0475(7) 0.0741(9) -0.0030(6) 0.0280(7) -0.0048(6)
O5 0.169(5) 0.077(3) 0.085(3) 0.017(2) -0.006(3) 0.025(3)
O6 0.139(4) 0.041(2) 0.149(4) -0.012(2) 0.055(3) -0.011(2)
O7 0.099(4) 0.174(5) 0.160(5) -0.070(4) 0.079(3) -0.058(3)
O8 0.080(3) 0.089(3) 0.058(2) 0.0005(19) 0.017(2) -0.001(2)
Cl3 0.0691(9) 0.0410(7) 0.0704(9) -0.0050(6) 0.0006(7) -0.0002(6)
O9 0.340(9) 0.151(5) 0.079(4) 0.011(3) 0.020(4) 0.070(5)
O10 0.108(4) 0.060(3) 0.327(8) 0.004(4) 0.076(4) -0.022(3)
O11 0.130(4) 0.052(2) 0.178(5) -0.043(3) 0.052(3) -0.003(2)
O12 0.085(3) 0.106(3) 0.174(5) -0.043(3) -0.012(3) 0.008(3)
Cl4 0.0644(8) 0.0460(7) 0.0749(9) 0.0094(6) 0.0069(7) 0.0001(6)
O13 0.151(4) 0.055(2) 0.203(5) -0.003(3) 0.074(4) 0.014(3)
O14 0.065(3) 0.151(4) 0.224(6) 0.110(4) 0.003(3) -0.010(3)
O15 0.294(8) 0.149(5) 0.073(3) -0.003(3) 0.011(4) -0.070(5)
O16 0.115(3) 0.048(2) 0.133(4) 0.030(2) 0.038(3) -0.003(2)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 .

_diffrn_measured_fraction_theta_max    0.968
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.968
_refine_diff_density_max    0.662
_refine_diff_density_min   -0.440
_refine_diff_density_rms    0.065

#_eof
#End of Crystallographic Information File