#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:30:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179922 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/17/7021765.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_7021765
loop_
_publ_author_name
'Hong, Woosik'
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Direct anion effects on coordination polymerizations: construction and
 physicochemical properties of 1D, 2D, and 3D copper(ii) coordination
 polymers containing 1,3,5-tris(isonicotinoyloxyethyl)cyanurate.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11092
_journal_page_last               11099
_journal_paper_doi               10.1039/c3dt51124c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C33 H40 Cl6 Cu N6 O19 S2'
_chemical_formula_weight         1165.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.9740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3708(2)
_cell_length_b                   16.6625(2)
_cell_length_c                   20.5020(3)
_cell_measurement_reflns_used    5401
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.09
_cell_measurement_theta_min      2.40
_cell_volume                     4669.69(11)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'phi and omega 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  0.0686
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75995
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.8280
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0674
_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)+(0.0841P)²+15.5101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                7095
_reflns_number_total             9677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51124c.txt
_cod_data_source_block           ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.11243(4) 0.30329(3) 0.12091(3) 0.02529(16) Uani 1 1 d . . .
Cl1 Cl -0.06574(9) 0.45653(8) 0.15732(7) 0.0394(3) Uani 1 1 d . . .
Cl2 Cl -0.04868(9) -0.07475(7) 0.13464(6) 0.0331(3) Uani 1 1 d . . .
Cl3 Cl 0.57466(16) 0.17638(13) 0.02952(11) 0.0838(6) Uani 1 1 d . A .
Cl4 Cl 0.4288(8) 0.3022(16) 0.0373(9) 0.128(5) Uani 0.42(3) 1 d P A 1
Cl4' Cl 0.4125(5) 0.2496(13) 0.0440(3) 0.101(5) Uani 0.58(3) 1 d P A 2
Cl5 Cl -0.2353(3) -0.1694(2) 0.52423(17) 0.1270(10) Uani 1 1 d . . .
Cl6 Cl -0.1122(3) -0.0330(3) 0.51877(15) 0.1446(13) Uani 1 1 d . . .
S1 S 0.16451(9) 0.34417(7) 0.27829(6) 0.0301(3) Uani 1 1 d . . .
S2 S 0.25921(10) 0.13687(8) 0.17867(7) 0.0388(3) Uani 1 1 d . . .
O1 O -0.2713(2) 0.03145(19) 0.06878(16) 0.0300(7) Uani 1 1 d . . .
O2 O -0.2670(3) 0.0393(2) -0.03937(17) 0.0385(9) Uani 1 1 d . . .
O3 O -0.1248(2) -0.28226(19) 0.21106(15) 0.0259(7) Uani 1 1 d . . .
O4 O 0.0382(2) -0.2839(2) 0.23348(17) 0.0375(8) Uani 1 1 d . . .
O5 O -0.0196(2) 0.04342(19) 0.31625(18) 0.0302(7) Uani 1 1 d . . .
O6 O 0.0788(3) 0.1377(2) 0.2977(3) 0.0677(15) Uani 1 1 d . . .
O7 O -0.3070(2) 0.0771(2) 0.19649(18) 0.0346(8) Uani 1 1 d . . .
O8 O -0.3375(3) -0.1914(2) 0.15458(18) 0.0362(8) Uani 1 1 d . . .
O9 O -0.1352(2) -0.0999(2) 0.35757(17) 0.0335(8) Uani 1 1 d . . .
O10 O -0.0338(3) 0.4195(2) 0.10475(19) 0.0431(9) Uani 1 1 d . . .
O11 O -0.1076(3) 0.3963(2) 0.1895(2) 0.0498(10) Uani 1 1 d . . .
O12 O 0.0173(4) 0.4913(3) 0.2063(3) 0.0782(16) Uani 1 1 d . . .
O13 O -0.1355(4) 0.5166(3) 0.1296(3) 0.0789(16) Uani 1 1 d . . .
O14 O -0.0349(3) 0.0048(2) 0.1630(2) 0.0507(10) Uani 1 1 d . . .
O15 O -0.0974(3) -0.0704(3) 0.0625(2) 0.0565(11) Uani 1 1 d . . .
O16 O -0.1050(3) -0.1197(3) 0.1678(3) 0.0620(13) Uani 1 1 d . . .
O17 O 0.0445(3) -0.1128(3) 0.1456(2) 0.0575(11) Uani 1 1 d . . .
O18 O 0.2223(2) 0.20343(19) 0.12720(18) 0.0346(8) Uani 1 1 d . . .
O19 O 0.1125(2) 0.2921(2) 0.21633(16) 0.0313(8) Uani 1 1 d . . .
N1 N 0.0003(3) 0.2238(2) 0.09275(19) 0.0249(8) Uani 1 1 d . . .
N2 N -0.0956(3) -0.3230(2) -0.02018(19) 0.0285(9) Uani 1 1 d . . .
N3 N 0.2819(3) -0.1123(2) 0.35403(19) 0.0275(8) Uani 1 1 d . . .
N4 N -0.3219(3) -0.0570(2) 0.17293(19) 0.0263(8) Uani 1 1 d . . .
N5 N -0.2339(3) -0.1475(2) 0.25648(19) 0.0252(8) Uani 1 1 d . . .
N6 N -0.2181(3) -0.0093(2) 0.27741(18) 0.0229(8) Uani 1 1 d . . .
C1 C -0.0687(3) 0.2183(3) 0.1242(2) 0.0263(10) Uani 1 1 d . . .
H1A H -0.0640 0.2523 0.1623 0.032 Uiso 1 1 calc R . .
C2 C -0.1459(3) 0.1655(3) 0.1036(2) 0.0263(10) Uani 1 1 d . . .
H2A H -0.1927 0.1623 0.1277 0.032 Uiso 1 1 calc R . .
C3 C -0.1542(3) 0.1168(3) 0.0467(2) 0.0261(10) Uani 1 1 d . . .
C4 C -0.0832(3) 0.1213(3) 0.0143(2) 0.0277(10) Uani 1 1 d . . .
H4A H -0.0870 0.0885 -0.0244 0.033 Uiso 1 1 calc R . .
C5 C -0.0069(3) 0.1740(3) 0.0391(2) 0.0295(10) Uani 1 1 d . . .
H5A H 0.0430 0.1757 0.0176 0.035 Uiso 1 1 calc R . .
C6 C -0.2359(3) 0.0582(3) 0.0203(2) 0.0281(10) Uani 1 1 d . . .
C7 C -0.3409(4) -0.0340(3) 0.0504(2) 0.0329(11) Uani 1 1 d . . .
H7A H -0.3066 -0.0847 0.0473 0.040 Uiso 1 1 calc R . .
H7B H -0.3898 -0.0233 0.0053 0.040 Uiso 1 1 calc R . .
C8 C -0.3909(3) -0.0408(3) 0.1050(2) 0.0321(11) Uani 1 1 d . . .
H8A H -0.4262 0.0098 0.1067 0.039 Uiso 1 1 calc R . .
H8B H -0.4397 -0.0846 0.0926 0.039 Uiso 1 1 calc R . .
C9 C -0.2108(3) -0.2298(3) 0.2836(2) 0.0284(10) Uani 1 1 d . . .
H9A H -0.2622 -0.2669 0.2568 0.034 Uiso 1 1 calc R . .
H9B H -0.2114 -0.2312 0.3318 0.034 Uiso 1 1 calc R . .
C10 C -0.1130(3) -0.2587(3) 0.2809(2) 0.0285(10) Uani 1 1 d . . .
H10A H -0.0638 -0.2153 0.2951 0.034 Uiso 1 1 calc R . .
H10B H -0.0905 -0.3049 0.3121 0.034 Uiso 1 1 calc R . .
C11 C -0.0430(3) -0.2896(3) 0.1945(2) 0.0266(10) Uani 1 1 d . . .
C12 C -0.0097(4) -0.3436(3) 0.0252(3) 0.0326(11) Uani 1 1 d . . .
H12A H 0.0405 -0.3642 0.0088 0.039 Uiso 1 1 calc R . .
C13 C 0.0082(3) -0.3358(3) 0.0954(2) 0.0293(10) Uani 1 1 d . . .
H13A H 0.0695 -0.3511 0.1266 0.035 Uiso 1 1 calc R . .
C14 C -0.0648(3) -0.3052(3) 0.1189(2) 0.0265(10) Uani 1 1 d . . .
C15 C -0.1549(3) -0.2876(3) 0.0728(2) 0.0313(11) Uani 1 1 d . . .
H15A H -0.2072 -0.2693 0.0881 0.038 Uiso 1 1 calc R . .
C16 C -0.1669(3) -0.2971(3) 0.0041(2) 0.0327(11) Uani 1 1 d . . .
H16A H -0.2288 -0.2848 -0.0278 0.039 Uiso 1 1 calc R . .
C17 C -0.1795(3) 0.0592(3) 0.3235(2) 0.0283(10) Uani 1 1 d . . .
H17A H -0.1548 0.0398 0.3714 0.034 Uiso 1 1 calc R . .
H17B H -0.2331 0.0978 0.3205 0.034 Uiso 1 1 calc R . .
C18 C -0.0983(3) 0.1011(3) 0.3052(3) 0.0285(10) Uani 1 1 d . . .
H18A H -0.1208 0.1186 0.2567 0.034 Uiso 1 1 calc R . .
H18B H -0.0762 0.1489 0.3346 0.034 Uiso 1 1 calc R . .
C19 C 0.0630(4) 0.0696(3) 0.3105(3) 0.0369(12) Uani 1 1 d . . .
C20 C 0.1867(4) -0.1314(3) 0.3307(3) 0.0339(11) Uani 1 1 d . . .
H20A H 0.1689 -0.1864 0.3239 0.041 Uiso 1 1 calc R . .
C21 C 0.1140(4) -0.0746(3) 0.3162(3) 0.0359(12) Uani 1 1 d . . .
H21A H 0.0472 -0.0904 0.3013 0.043 Uiso 1 1 calc R . .
C22 C 0.1384(3) 0.0047(3) 0.3236(3) 0.0324(11) Uani 1 1 d . . .
C23 C 0.2365(4) 0.0252(3) 0.3441(4) 0.0497(15) Uani 1 1 d . . .
H23A H 0.2558 0.0800 0.3468 0.060 Uiso 1 1 calc R . .
C24 C 0.3057(4) -0.0348(3) 0.3607(3) 0.0451(14) Uani 1 1 d . . .
H24A H 0.3729 -0.0204 0.3775 0.054 Uiso 1 1 calc R . .
C25 C -0.2841(3) 0.0085(3) 0.2144(2) 0.0263(10) Uani 1 1 d . . .
C26 C -0.3001(3) -0.1366(3) 0.1918(2) 0.0270(10) Uani 1 1 d . . .
C27 C -0.1917(3) -0.0860(3) 0.3013(2) 0.0257(10) Uani 1 1 d . . .
C28 C 0.1738(5) 0.0576(4) 0.1519(4) 0.0629(19) Uani 1 1 d . . .
H28A H 0.1129 0.0718 0.1612 0.075 Uiso 1 1 calc R . .
H28B H 0.2008 0.0086 0.1771 0.075 Uiso 1 1 calc R . .
H28C H 0.1603 0.0484 0.1026 0.075 Uiso 1 1 calc R . .
C29 C 0.3584(4) 0.0938(4) 0.1540(3) 0.0490(15) Uani 1 1 d . . .
H29A H 0.4140 0.1309 0.1660 0.059 Uiso 1 1 calc R . .
H29B H 0.3370 0.0842 0.1045 0.059 Uiso 1 1 calc R . .
H29C H 0.3781 0.0428 0.1783 0.059 Uiso 1 1 calc R . .
C30 C 0.2602(4) 0.2826(4) 0.3294(3) 0.0436(13) Uani 1 1 d . . .
H30A H 0.3124 0.2789 0.3081 0.052 Uiso 1 1 calc R . .
H30B H 0.2347 0.2289 0.3331 0.052 Uiso 1 1 calc R . .
H30C H 0.2864 0.3062 0.3753 0.052 Uiso 1 1 calc R . .
C31 C 0.0847(4) 0.3402(4) 0.3294(3) 0.0436(13) Uani 1 1 d . . .
H31A H 0.0256 0.3715 0.3074 0.052 Uiso 1 1 calc R . .
H31B H 0.1178 0.3626 0.3749 0.052 Uiso 1 1 calc R . .
H31C H 0.0666 0.2843 0.3342 0.052 Uiso 1 1 calc R . .
C32 C 0.4979(6) 0.2582(5) 0.0006(5) 0.086(3) Uani 1 1 d . . .
H32A H 0.5405 0.3009 -0.0080 0.103 Uiso 0.42(3) 1 calc PR A 1
H32B H 0.4540 0.2422 -0.0450 0.103 Uiso 0.42(3) 1 calc PR A 1
H32C H 0.5344 0.3093 0.0121 0.103 Uiso 0.58(3) 1 calc PR A 2
H32D H 0.4662 0.2555 -0.0496 0.103 Uiso 0.58(3) 1 calc PR A 2
C33 C -0.2239(8) -0.0823(8) 0.4829(5) 0.128(4) Uani 1 1 d . . .
H33A H -0.2776 -0.0455 0.4837 0.154 Uiso 1 1 calc R . .
H33B H -0.2314 -0.0948 0.4343 0.154 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
O19 Cu1 N3 92.50(14) . 2
O19 Cu1 N1 88.73(14) . .
N3 Cu1 N1 176.48(16) 2 .
O19 Cu1 N2 172.42(15) . 3
N3 Cu1 N2 89.45(15) 2 3
N1 Cu1 N2 88.91(15) . 3
O19 Cu1 O18 95.01(14) . .
N3 Cu1 O18 92.32(14) 2 .
N1 Cu1 O18 90.86(14) . .
N2 Cu1 O18 92.23(14) 3 .
O13 Cl1 O12 109.4(4) . .
O13 Cl1 O11 109.7(3) . .
O12 Cl1 O11 109.9(3) . .
O13 Cl1 O10 110.8(3) . .
O12 Cl1 O10 108.2(3) . .
O11 Cl1 O10 108.8(2) . .
O16 Cl2 O15 110.6(3) . .
O16 Cl2 O17 109.5(3) . .
O15 Cl2 O17 108.7(3) . .
O16 Cl2 O14 108.7(3) . .
O15 Cl2 O14 109.5(2) . .
O17 Cl2 O14 109.8(3) . .
O19 S1 C30 104.7(2) . .
O19 S1 C31 103.3(2) . .
C30 S1 C31 98.8(3) . .
O18 S2 C28 105.7(3) . .
O18 S2 C29 103.6(3) . .
C28 S2 C29 98.5(3) . .
C6 O1 C7 116.8(4) . .
C11 O3 C10 115.9(4) . .
C19 O5 C18 116.9(4) . .
S2 O18 Cu1 131.8(2) . .
S1 O19 Cu1 128.56(19) . .
C1 N1 C5 117.8(4) . .
C1 N1 Cu1 123.2(3) . .
C5 N1 Cu1 119.0(3) . .
C12 N2 C16 118.0(4) . .
C12 N2 Cu1 122.9(3) . 3
C16 N2 Cu1 117.4(3) . 3
C24 N3 C20 118.0(4) . .
C24 N3 Cu1 120.0(3) . 2_545
C20 N3 Cu1 122.0(3) . 2_545
C25 N4 C26 124.6(4) . .
C25 N4 C8 117.4(4) . .
C26 N4 C8 118.0(4) . .
C26 N5 C27 124.7(4) . .
C26 N5 C9 119.3(4) . .
C27 N5 C9 115.8(4) . .
C25 N6 C27 124.5(4) . .
C25 N6 C17 116.6(4) . .
C27 N6 C17 118.8(4) . .
N1 C1 C2 122.7(4) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 118.7(4) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 119.0(4) . .
C4 C3 C6 118.4(4) . .
C2 C3 C6 122.6(4) . .
C5 C4 C3 118.7(4) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 122.9(4) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
O2 C6 O1 124.3(4) . .
O2 C6 C3 122.9(4) . .
O1 C6 C3 112.8(4) . .
O1 C7 C8 108.2(4) . .
O1 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
O1 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
N4 C8 C7 112.4(4) . .
N4 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N4 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N5 C9 C10 112.8(4) . .
N5 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
N5 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O3 C10 C9 107.4(4) . .
O3 C10 H10A 110.2 . .
C9 C10 H10A 110.2 . .
O3 C10 H10B 110.2 . .
C9 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
O4 C11 O3 125.5(4) . .
O4 C11 C14 123.4(4) . .
O3 C11 C14 111.1(4) . .
N2 C12 C13 122.2(4) . .
N2 C12 H12A 118.9 . .
C13 C12 H12A 118.9 . .
C14 C13 C12 118.7(4) . .
C14 C13 H13A 120.7 . .
C12 C13 H13A 120.7 . .
C15 C14 C13 119.5(4) . .
C15 C14 C11 121.5(4) . .
C13 C14 C11 119.0(4) . .
C16 C15 C14 118.2(5) . .
C16 C15 H15A 120.9 . .
C14 C15 H15A 120.9 . .
N2 C16 C15 123.3(4) . .
N2 C16 H16A 118.4 . .
C15 C16 H16A 118.4 . .
N6 C17 C18 111.5(4) . .
N6 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N6 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
O5 C18 C17 106.3(4) . .
O5 C18 H18A 110.5 . .
C17 C18 H18A 110.5 . .
O5 C18 H18B 110.5 . .
C17 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
O6 C19 O5 125.1(5) . .
O6 C19 C22 123.1(5) . .
O5 C19 C22 111.8(4) . .
N3 C20 C21 122.6(5) . .
N3 C20 H20A 118.7 . .
C21 C20 H20A 118.7 . .
C22 C21 C20 119.4(5) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
C21 C22 C23 118.5(5) . .
C21 C22 C19 122.2(4) . .
C23 C22 C19 119.4(5) . .
C24 C23 C22 119.1(5) . .
C24 C23 H23A 120.4 . .
C22 C23 H23A 120.4 . .
N3 C24 C23 122.3(5) . .
N3 C24 H24A 118.8 . .
C23 C24 H24A 118.8 . .
O7 C25 N6 122.0(4) . .
O7 C25 N4 122.5(4) . .
N6 C25 N4 115.6(4) . .
O8 C26 N5 123.2(4) . .
O8 C26 N4 121.9(4) . .
N5 C26 N4 114.9(4) . .
O9 C27 N6 123.1(4) . .
O9 C27 N5 121.1(4) . .
N6 C27 N5 115.8(4) . .
S2 C28 H28A 109.5 . .
S2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
S2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
S2 C29 H29A 109.5 . .
S2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
S2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
S1 C30 H30A 109.5 . .
S1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
S1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S1 C31 H31A 109.5 . .
S1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Cl4 C32 Cl4' 32.1(5) . .
Cl4 C32 Cl3 128.4(11) . .
Cl4' C32 Cl3 103.7(7) . .
Cl4 C32 H32A 105.2 . .
Cl4' C32 H32A 136.7 . .
Cl3 C32 H32A 105.2 . .
Cl4 C32 H32B 105.2 . .
Cl4' C32 H32B 96.7 . .
Cl3 C32 H32B 105.2 . .
H32A C32 H32B 105.9 . .
Cl4 C32 H32C 81.7 . .
Cl4' C32 H32C 111.0 . .
Cl3 C32 H32C 111.0 . .
H32A C32 H32C 27.3 . .
H32B C32 H32C 126.4 . .
Cl4 C32 H32D 110.9 . .
Cl4' C32 H32D 111.0 . .
Cl3 C32 H32D 111.0 . .
H32A C32 H32D 87.6 . .
H32B C32 H32D 18.3 . .
H32C C32 H32D 109.0 . .
Cl5 C33 Cl6 113.9(6) . .
Cl5 C33 H33A 108.8 . .
Cl6 C33 H33A 108.8 . .
Cl5 C33 H33B 108.8 . .
Cl6 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O19 1.965(3) .
Cu1 N3 2.017(4) 2
Cu1 N1 2.027(4) .
Cu1 N2 2.030(4) 3
Cu1 O18 2.270(3) .
Cl1 O13 1.406(5) .
Cl1 O12 1.424(5) .
Cl1 O11 1.431(4) .
Cl1 O10 1.435(4) .
Cl2 O16 1.420(4) .
Cl2 O15 1.429(4) .
Cl2 O17 1.435(4) .
Cl2 O14 1.436(4) .
Cl3 C32 1.739(8) .
Cl4 C32 1.597(13) .
Cl4' C32 1.729(11) .
Cl5 C33 1.714(12) .
Cl6 C33 1.750(11) .
S1 O19 1.529(3) .
S1 C30 1.775(6) .
S1 C31 1.778(5) .
S2 O18 1.510(4) .
S2 C28 1.772(6) .
S2 C29 1.802(6) .
O1 C6 1.327(6) .
O1 C7 1.447(5) .
O2 C6 1.207(6) .
O3 C11 1.326(5) .
O3 C10 1.442(5) .
O4 C11 1.197(6) .
O5 C19 1.304(6) .
O5 C18 1.448(5) .
O6 C19 1.203(6) .
O7 C25 1.214(6) .
O8 C26 1.205(6) .
O9 C27 1.211(6) .
N1 C1 1.342(6) .
N1 C5 1.357(6) .
N2 C12 1.341(6) .
N2 C16 1.341(6) .
N2 Cu1 2.030(4) 3
N3 C24 1.333(7) .
N3 C20 1.340(6) .
N3 Cu1 2.017(4) 2_545
N4 C25 1.386(6) .
N4 C26 1.391(6) .
N4 C8 1.464(6) .
N5 C26 1.384(6) .
N5 C27 1.385(6) .
N5 C9 1.480(6) .
N6 C25 1.378(6) .
N6 C27 1.379(6) .
N6 C17 1.476(6) .
C1 C2 1.378(6) .
C1 H1A 0.9500 .
C2 C3 1.396(6) .
C2 H2A 0.9500 .
C3 C4 1.383(6) .
C3 C6 1.493(6) .
C4 C5 1.374(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C8 1.510(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.503(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C14 1.505(6) .
C12 C13 1.387(7) .
C12 H12A 0.9500 .
C13 C14 1.380(7) .
C13 H13A 0.9500 .
C14 C15 1.379(6) .
C15 C16 1.375(7) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C18 1.504(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C22 1.496(7) .
C20 C21 1.373(7) .
C20 H20A 0.9500 .
C21 C22 1.365(7) .
C21 H21A 0.9500 .
C22 C23 1.383(7) .
C23 C24 1.378(7) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
C32 H32D 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
