#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006988.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_7006988
loop_
_publ_author_name
'An, Yan'
'Tong, Ming-Liang'
'Ji, Liang-Nian'
'Mao, Zong-Wan'
_publ_section_title
;
 Double-strand DNA cleavage by copper complexes of 2,2'-dipyridyl with
 electropositive pendants.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2066
_journal_page_last               2071
_journal_paper_doi               10.1039/b516132k
_journal_year                    2006
_chemical_formula_sum            'C48 H98 Br Cl5 Cu N8 O29'
_chemical_formula_weight         1572.04
_chemical_name_systematic
; 
 ? 
;
_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                 101.088(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2945(11)
_cell_length_b                   14.4469(11)
_cell_length_c                   34.637(3)
_cell_measurement_temperature    123(2)
_cell_volume                     7019.4(10)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29749
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7851
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3292
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         5.064
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13292
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1040P)²+21.7686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                9269
_reflns_number_total             13292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516132k.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        7019.4(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006988
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25952(3) 0.12898(3) 0.133335(12) 0.01721(10) Uani 1 1 d . . .
Br1 Br 0.18900(3) 0.23381(3) 0.175834(12) 0.03007(10) Uani 1 1 d . . .
N1 N 0.1962(2) 0.0176(2) 0.15084(8) 0.0179(7) Uani 1 1 d . . .
N2 N 0.1985(2) 0.0744(2) 0.07893(8) 0.0179(7) Uani 1 1 d . . .
N3 N 0.0900(2) -0.0805(2) 0.26272(9) 0.0228(8) Uani 1 1 d . . .
N4 N 0.2718(2) 0.0649(2) -0.04444(9) 0.0246(8) Uani 1 1 d . . .
N5 N 0.3287(2) 0.23084(19) 0.11252(8) 0.0174(7) Uani 1 1 d . . .
N6 N 0.4008(2) 0.0889(2) 0.15467(8) 0.0180(7) Uani 1 1 d . . .
N7 N 0.2710(2) 0.5369(2) 0.08740(10) 0.0279(9) Uani 1 1 d . . .
N8 N 0.5623(2) -0.1723(2) 0.20984(9) 0.0232(8) Uani 1 1 d . . .
O1W O -0.0085(2) 0.0987(2) 0.15585(10) 0.0430(9) Uani 1 1 d DU . .
H1WA H -0.0578(5) 0.1210(13) 0.1627(6) 0.056(16) Uiso 1 1 d D . .
H1WB H 0.0357(6) 0.1390(9) 0.1592(10) 0.059(16) Uiso 1 1 d D . .
O2W O -0.0469(2) 0.1311(2) 0.07414(9) 0.0500(10) Uani 1 1 d DU . .
H2WA H -0.0362(18) 0.0949(7) 0.0938(3) 0.16(4) Uiso 1 1 d D . .
H2WB H -0.0090(10) 0.1769(8) 0.0781(8) 0.11(3) Uiso 1 1 d D . .
O3W O 0.8184(2) 0.1552(2) 0.17100(9) 0.0483(9) Uani 1 1 d DU . .
H3WA H 0.8138(18) 0.1472(10) 0.1948(2) 0.029(12) Uiso 1 1 d D . .
H3WB H 0.7914(15) 0.2056(8) 0.1625(5) 0.073(19) Uiso 1 1 d D . .
O4W O 0.6394(3) 0.2892(3) 0.00713(13) 0.0889(16) Uani 1 1 d DU . .
H4WA H 0.6180(9) 0.2603(13) -0.0141(4) 0.107 Uiso 1 1 d D . .
H4WB H 0.6999(5) 0.288(3) 0.0119(8) 0.107 Uiso 1 1 d D . .
O5W O 0.8155(3) 0.2797(3) 0.05391(13) 0.0694(13) Uani 1 1 d DU . .
H5WA H 0.8431(12) 0.3318(4) 0.0563(18) 0.083 Uiso 1 1 d D . .
H5WB H 0.8558(9) 0.2362(6) 0.0557(18) 0.083 Uiso 1 1 d D . .
O6W O 0.7243(3) 0.2793(3) 0.11729(10) 0.0574(11) Uani 1 1 d DU . .
H6WA H 0.7475(9) 0.2785(12) 0.0966(3) 0.069 Uiso 1 1 d D . .
H6WB H 0.7100(15) 0.3339(7) 0.1228(6) 0.069 Uiso 1 1 d D . .
O7W O 0.8664(3) 0.4579(3) 0.03908(13) 0.0840(14) Uani 1 1 d DU . .
H7WA H 0.8256(6) 0.5009(9) 0.0391(6) 0.101 Uiso 1 1 d D . .
H7WB H 0.9053(7) 0.4734(17) 0.0245(4) 0.101 Uiso 1 1 d D . .
O8W O 0.5844(4) 0.4674(3) 0.01809(15) 0.1041(18) Uani 1 1 d DU . .
H8WA H 0.590(3) 0.4095(5) 0.0152(6) 0.125 Uiso 1 1 d D . .
H8WB H 0.6161(18) 0.4842(13) 0.0403(4) 0.125 Uiso 1 1 d D . .
O9W O 0.6971(5) 0.4801(4) 0.10429(15) 0.135(2) Uani 1 1 d DU . .
H9WA H 0.693(3) 0.5256(8) 0.0882(3) 0.162 Uiso 1 1 d D . .
H9WB H 0.690(2) 0.4999(16) 0.1268(3) 0.162 Uiso 1 1 d D . .
C1 C 0.2075(3) 0.1044(3) 0.04302(11) 0.0199(9) Uani 1 1 d . . .
H1A H 0.2404 0.1608 0.0411 0.024 Uiso 1 1 calc R . .
C2 C 0.1710(2) 0.0565(3) 0.00883(10) 0.0197(9) Uani 1 1 d . . .
C3 C 0.1209(3) -0.0243(3) 0.01224(11) 0.0211(9) Uani 1 1 d . . .
H3A H 0.0937 -0.0582 -0.0107 0.025 Uiso 1 1 calc R . .
C4 C 0.1105(3) -0.0554(2) 0.04853(11) 0.0199(9) Uani 1 1 d . . .
H4A H 0.0761 -0.1107 0.0509 0.024 Uiso 1 1 calc R . .
C5 C 0.1503(2) -0.0056(2) 0.08152(11) 0.0179(8) Uani 1 1 d . . .
C6 C 0.1474(2) -0.0361(2) 0.12192(10) 0.0171(8) Uani 1 1 d . . .
C7 C 0.1014(3) -0.1148(2) 0.13052(11) 0.0206(9) Uani 1 1 d . . .
H7A H 0.0666 -0.1513 0.1098 0.025 Uiso 1 1 calc R . .
C8 C 0.1058(3) -0.1408(2) 0.16904(11) 0.0234(9) Uani 1 1 d . . .
H8A H 0.0753 -0.1958 0.1751 0.028 Uiso 1 1 calc R . .
C9 C 0.1555(3) -0.0854(2) 0.19904(11) 0.0196(9) Uani 1 1 d . . .
C10 C 0.1981(2) -0.0067(2) 0.18806(11) 0.0185(8) Uani 1 1 d . . .
H10A H 0.2308 0.0326 0.2082 0.022 Uiso 1 1 calc R . .
C11 C 0.1805(3) 0.0933(3) -0.03113(10) 0.0214(9) Uani 1 1 d . . .
H11A H 0.1775 0.1617 -0.0305 0.026 Uiso 1 1 calc R . .
H11B H 0.1255 0.0713 -0.0509 0.026 Uiso 1 1 calc R . .
C12 C 0.1678(3) -0.1130(2) 0.24179(11) 0.0203(9) Uani 1 1 d . . .
H12A H 0.2294 -0.0883 0.2560 0.024 Uiso 1 1 calc R . .
H12B H 0.1714 -0.1814 0.2435 0.024 Uiso 1 1 calc R . .
C13 C 0.3590(3) 0.1109(3) -0.01966(12) 0.0317(11) Uani 1 1 d . . .
H13A H 0.3625 0.0925 0.0081 0.038 Uiso 1 1 calc R . .
H13B H 0.4166 0.0864 -0.0281 0.038 Uiso 1 1 calc R . .
C14 C 0.3618(3) 0.2157(3) -0.02160(15) 0.0443(13) Uani 1 1 d . . .
H14A H 0.4192 0.2385 -0.0040 0.066 Uiso 1 1 calc R . .
H14B H 0.3052 0.2413 -0.0135 0.066 Uiso 1 1 calc R . .
H14C H 0.3630 0.2351 -0.0486 0.066 Uiso 1 1 calc R . .
C15 C 0.2645(3) 0.0969(3) -0.08691(11) 0.0285(10) Uani 1 1 d . . .
H15A H 0.2481 0.1635 -0.0885 0.034 Uiso 1 1 calc R . .
H15B H 0.3277 0.0899 -0.0943 0.034 Uiso 1 1 calc R . .
C16 C 0.1914(4) 0.0448(3) -0.11648(13) 0.0421(13) Uani 1 1 d . . .
H16A H 0.1836 0.0754 -0.1422 0.063 Uiso 1 1 calc R . .
H16B H 0.1302 0.0444 -0.1077 0.063 Uiso 1 1 calc R . .
H16C H 0.2131 -0.0189 -0.1188 0.063 Uiso 1 1 calc R . .
C17 C 0.2840(3) -0.0392(3) -0.04107(13) 0.0343(11) Uani 1 1 d . . .
H17A H 0.2936 -0.0563 -0.0129 0.041 Uiso 1 1 calc R . .
H17B H 0.2242 -0.0688 -0.0546 0.041 Uiso 1 1 calc R . .
C18 C 0.3658(3) -0.0785(3) -0.05796(15) 0.0446(13) Uani 1 1 d . . .
H18A H 0.3654 -0.1462 -0.0560 0.067 Uiso 1 1 calc R . .
H18B H 0.4262 -0.0545 -0.0431 0.067 Uiso 1 1 calc R . .
H18C H 0.3585 -0.0603 -0.0856 0.067 Uiso 1 1 calc R . .
C19 C 0.0820(3) 0.0236(3) 0.26179(13) 0.0371(11) Uani 1 1 d . . .
H19A H 0.0273 0.0422 0.2738 0.045 Uiso 1 1 calc R . .
H19B H 0.0687 0.0445 0.2341 0.045 Uiso 1 1 calc R . .
C20 C 0.1715(4) 0.0722(3) 0.28348(17) 0.0557(15) Uani 1 1 d . . .
H20A H 0.1677 0.1384 0.2772 0.083 Uiso 1 1 calc R . .
H20B H 0.2277 0.0455 0.2753 0.083 Uiso 1 1 calc R . .
H20C H 0.1767 0.0639 0.3119 0.083 Uiso 1 1 calc R . .
C21 C 0.1173(3) -0.1150(3) 0.30486(11) 0.0327(11) Uani 1 1 d . . .
H21A H 0.1250 -0.1830 0.3044 0.039 Uiso 1 1 calc R . .
H21B H 0.1800 -0.0882 0.3168 0.039 Uiso 1 1 calc R . .
C22 C 0.0473(4) -0.0921(4) 0.33089(13) 0.0436(13) Uani 1 1 d . . .
H22A H 0.0681 -0.1208 0.3567 0.065 Uiso 1 1 calc R . .
H22B H -0.0159 -0.1158 0.3189 0.065 Uiso 1 1 calc R . .
H22C H 0.0440 -0.0248 0.3340 0.065 Uiso 1 1 calc R . .
C23 C -0.0057(3) -0.1203(3) 0.24325(13) 0.0365(12) Uani 1 1 d . . .
H23A H -0.0193 -0.1014 0.2153 0.044 Uiso 1 1 calc R . .
H23B H -0.0558 -0.0931 0.2559 0.044 Uiso 1 1 calc R . .
C24 C -0.0121(3) -0.2258(3) 0.24534(16) 0.0463(13) Uani 1 1 d . . .
H24A H -0.0691 -0.2472 0.2271 0.069 Uiso 1 1 calc R . .
H24B H -0.0160 -0.2444 0.2722 0.069 Uiso 1 1 calc R . .
H24C H 0.0447 -0.2533 0.2381 0.069 Uiso 1 1 calc R . .
C25 C 0.2863(3) 0.3050(2) 0.09407(10) 0.0199(9) Uani 1 1 d . . .
H25A H 0.2191 0.3104 0.0912 0.024 Uiso 1 1 calc R . .
C26 C 0.3354(3) 0.3748(2) 0.07885(11) 0.0210(9) Uani 1 1 d . . .
C27 C 0.4327(3) 0.3621(3) 0.08111(11) 0.0245(9) Uani 1 1 d . . .
H27A H 0.4684 0.4059 0.0695 0.029 Uiso 1 1 calc R . .
C28 C 0.4776(3) 0.2853(2) 0.10041(11) 0.0214(9) Uani 1 1 d . . .
H28A H 0.5442 0.2764 0.1022 0.026 Uiso 1 1 calc R . .
C29 C 0.4246(3) 0.2217(2) 0.11693(10) 0.0184(8) Uani 1 1 d . . .
C30 C 0.4647(3) 0.1428(2) 0.14185(10) 0.0184(8) Uani 1 1 d . . .
C31 C 0.5629(3) 0.1277(3) 0.15310(11) 0.0220(9) Uani 1 1 d . . .
H31A H 0.6073 0.1663 0.1436 0.026 Uiso 1 1 calc R . .
C32 C 0.5936(3) 0.0546(2) 0.17856(11) 0.0230(9) Uani 1 1 d . . .
H32A H 0.6598 0.0431 0.1869 0.028 Uiso 1 1 calc R . .
C33 C 0.5281(3) -0.0012(3) 0.19168(11) 0.0223(9) Uani 1 1 d . . .
C34 C 0.4322(3) 0.0185(2) 0.17855(11) 0.0212(9) Uani 1 1 d . . .
H34A H 0.3864 -0.0203 0.1870 0.025 Uiso 1 1 calc R . .
C35 C 0.2837(3) 0.4581(2) 0.05928(11) 0.0223(9) Uani 1 1 d . . .
H35A H 0.2200 0.4384 0.0451 0.027 Uiso 1 1 calc R . .
H35B H 0.3192 0.4821 0.0395 0.027 Uiso 1 1 calc R . .
C36 C 0.5560(3) -0.0736(2) 0.22352(11) 0.0229(9) Uani 1 1 d . . .
H36A H 0.6188 -0.0562 0.2394 0.028 Uiso 1 1 calc R . .
H36B H 0.5092 -0.0714 0.2412 0.028 Uiso 1 1 calc R . .
C37 C 0.3665(3) 0.5695(3) 0.11038(14) 0.0413(13) Uani 1 1 d . . .
H37A H 0.3546 0.6141 0.1306 0.050 Uiso 1 1 calc R . .
H37B H 0.3999 0.5156 0.1243 0.050 Uiso 1 1 calc R . .
C38 C 0.4322(4) 0.6147(3) 0.08663(17) 0.0528(16) Uani 1 1 d . . .
H38A H 0.4949 0.6245 0.1034 0.079 Uiso 1 1 calc R . .
H38B H 0.4055 0.6743 0.0765 0.079 Uiso 1 1 calc R . .
H38C H 0.4389 0.5744 0.0645 0.079 Uiso 1 1 calc R . .
C39 C 0.2197(3) 0.6128(3) 0.06187(14) 0.0362(12) Uani 1 1 d . . .
H39A H 0.1592 0.5876 0.0468 0.043 Uiso 1 1 calc R . .
H39B H 0.2593 0.6318 0.0427 0.043 Uiso 1 1 calc R . .
C40 C 0.1975(4) 0.6978(3) 0.08420(17) 0.0549(16) Uani 1 1 d . . .
H40A H 0.1581 0.7406 0.0660 0.082 Uiso 1 1 calc R . .
H40B H 0.2572 0.7286 0.0962 0.082 Uiso 1 1 calc R . .
H40C H 0.1631 0.6792 0.1048 0.082 Uiso 1 1 calc R . .
C41 C 0.2141(4) 0.5059(3) 0.11799(13) 0.0446(13) Uani 1 1 d . . .
H41A H 0.2458 0.4510 0.1318 0.054 Uiso 1 1 calc R . .
H41B H 0.2161 0.5559 0.1377 0.054 Uiso 1 1 calc R . .
C42 C 0.1123(4) 0.4823(4) 0.10224(16) 0.0555(15) Uani 1 1 d . . .
H42A H 0.0840 0.4551 0.1232 0.083 Uiso 1 1 calc R . .
H42B H 0.1088 0.4377 0.0807 0.083 Uiso 1 1 calc R . .
H42C H 0.0774 0.5385 0.0924 0.083 Uiso 1 1 calc R . .
C43 C 0.4713(3) -0.2045(3) 0.18347(12) 0.0281(10) Uani 1 1 d . . .
H43A H 0.4562 -0.1614 0.1609 0.034 Uiso 1 1 calc R . .
H43B H 0.4829 -0.2662 0.1729 0.034 Uiso 1 1 calc R . .
C44 C 0.3859(3) -0.2111(3) 0.20244(14) 0.0371(12) Uani 1 1 d . . .
H44A H 0.3282 -0.2163 0.1821 0.056 Uiso 1 1 calc R . .
H44B H 0.3819 -0.1554 0.2182 0.056 Uiso 1 1 calc R . .
H44C H 0.3917 -0.2658 0.2195 0.056 Uiso 1 1 calc R . .
C45 C 0.5823(3) -0.2298(3) 0.24787(12) 0.0302(10) Uani 1 1 d . . .
H45A H 0.6426 -0.2080 0.2644 0.036 Uiso 1 1 calc R . .
H45B H 0.5306 -0.2185 0.2627 0.036 Uiso 1 1 calc R . .
C46 C 0.5896(4) -0.3309(3) 0.24135(14) 0.0415(13) Uani 1 1 d . . .
H46A H 0.6024 -0.3629 0.2668 0.062 Uiso 1 1 calc R . .
H46B H 0.6416 -0.3430 0.2273 0.062 Uiso 1 1 calc R . .
H46C H 0.5294 -0.3536 0.2257 0.062 Uiso 1 1 calc R . .
C47 C 0.6412(3) -0.1826(3) 0.18625(13) 0.0321(11) Uani 1 1 d . . .
H47A H 0.6396 -0.2466 0.1759 0.039 Uiso 1 1 calc R . .
H47B H 0.6278 -0.1402 0.1634 0.039 Uiso 1 1 calc R . .
C48 C 0.7401(3) -0.1629(4) 0.20900(15) 0.0477(14) Uani 1 1 d . . .
H48A H 0.7868 -0.1758 0.1923 0.072 Uiso 1 1 calc R . .
H48B H 0.7533 -0.2024 0.2324 0.072 Uiso 1 1 calc R . .
H48C H 0.7447 -0.0977 0.2170 0.072 Uiso 1 1 calc R . .
Cl1 Cl 0.41507(7) -0.08472(7) 0.07785(3) 0.0316(3) Uani 1 1 d . . .
O1 O 0.4059(2) 0.0114(2) 0.06923(9) 0.0451(9) Uani 1 1 d . . .
O2 O 0.5085(2) -0.1043(3) 0.09931(10) 0.0633(11) Uani 1 1 d . . .
O3 O 0.3470(2) -0.1103(2) 0.10092(10) 0.0470(9) Uani 1 1 d . . .
O4 O 0.4008(4) -0.1334(3) 0.04168(11) 0.0973(18) Uani 1 1 d . . .
Cl2 Cl 0.42434(8) -0.06567(9) 0.31285(3) 0.0435(3) Uani 1 1 d . . .
O5 O 0.3879(2) -0.0377(2) 0.27294(8) 0.0409(9) Uani 1 1 d . . .
O6 O 0.5219(2) -0.0937(3) 0.31763(10) 0.0595(11) Uani 1 1 d . . .
O7 O 0.3681(3) -0.1374(3) 0.32303(13) 0.0851(15) Uani 1 1 d . . .
O8 O 0.4220(3) 0.0160(3) 0.33712(12) 0.0720(13) Uani 1 1 d . . .
Cl3 Cl 0.05589(7) 0.30113(7) 0.00807(3) 0.0327(3) Uani 1 1 d . . .
O9 O 0.1535(2) 0.3053(2) 0.00362(9) 0.0390(8) Uani 1 1 d . . .
O10 O 0.0560(3) 0.2856(2) 0.04934(10) 0.0477(10) Uani 1 1 d . . .
O11 O 0.0077(2) 0.2261(2) -0.01393(10) 0.0497(10) Uani 1 1 d . . .
O12 O 0.0089(3) 0.3867(2) -0.00439(11) 0.0538(10) Uani 1 1 d . . .
Cl4 Cl 0.21894(8) 0.60176(7) 0.22572(3) 0.0371(3) Uani 1 1 d . . .
O13 O 0.3046(3) 0.5652(3) 0.21656(11) 0.0562(11) Uani 1 1 d . . .
O14 O 0.2443(3) 0.6716(2) 0.25580(10) 0.0500(10) Uani 1 1 d . . .
O15 O 0.1685(3) 0.6464(3) 0.19188(13) 0.0982(16) Uani 1 1 d . . .
O16 O 0.1702(4) 0.5324(3) 0.2409(2) 0.132(2) Uani 1 1 d . . .
Cl5 Cl 0.88572(9) 0.68615(9) 0.12212(4) 0.0486(3) Uani 1 1 d . . .
O17 O 0.9143(3) 0.7475(3) 0.09495(11) 0.0617(12) Uani 1 1 d . . .
O18 O 0.7895(4) 0.7027(4) 0.1275(2) 0.130(2) Uani 1 1 d . . .
O19 O 0.8778(6) 0.5934(4) 0.1075(2) 0.158(3) Uani 1 1 d . . .
O20 O 0.9443(5) 0.6817(7) 0.15525(17) 0.238(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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
N5 Cu1 N1 174.07(12) . . ?
N5 Cu1 N2 95.96(12) . . ?
N1 Cu1 N2 80.41(12) . . ?
N5 Cu1 N6 79.59(12) . . ?
N1 Cu1 N6 97.63(11) . . ?
N2 Cu1 N6 115.08(12) . . ?
N5 Cu1 Br1 92.91(9) . . ?
N1 Cu1 Br1 93.01(9) . . ?
N2 Cu1 Br1 128.97(8) . . ?
N6 Cu1 Br1 115.94(8) . . ?
C10 N1 C6 118.7(3) . . ?
C10 N1 Cu1 125.4(2) . . ?
C6 N1 Cu1 115.9(2) . . ?
C1 N2 C5 118.4(3) . . ?
C1 N2 Cu1 128.2(2) . . ?
C5 N2 Cu1 113.2(2) . . ?
C19 N3 C12 111.0(3) . . ?
C19 N3 C23 108.0(3) . . ?
C12 N3 C23 110.6(3) . . ?
C19 N3 C21 110.6(3) . . ?
C12 N3 C21 106.4(3) . . ?
C23 N3 C21 110.2(3) . . ?
C17 N4 C11 109.7(3) . . ?
C17 N4 C13 108.7(3) . . ?
C11 N4 C13 111.6(3) . . ?
C17 N4 C15 111.1(3) . . ?
C11 N4 C15 107.8(3) . . ?
C13 N4 C15 108.0(3) . . ?
C25 N5 C29 119.3(3) . . ?
C25 N5 Cu1 124.0(2) . . ?
C29 N5 Cu1 116.8(2) . . ?
C34 N6 C30 118.6(3) . . ?
C34 N6 Cu1 128.1(3) . . ?
C30 N6 Cu1 113.3(2) . . ?
C39 N7 C37 111.6(3) . . ?
C39 N7 C41 111.0(3) . . ?
C37 N7 C41 105.9(3) . . ?
C39 N7 C35 105.7(3) . . ?
C37 N7 C35 111.1(3) . . ?
C41 N7 C35 111.6(3) . . ?
C36 N8 C43 112.6(3) . . ?
C36 N8 C47 110.9(3) . . ?
C43 N8 C47 106.6(3) . . ?
C36 N8 C45 104.7(3) . . ?
C43 N8 C45 110.4(3) . . ?
C47 N8 C45 111.9(3) . . ?
N2 C1 C2 122.8(3) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 C11 121.4(3) . . ?
C3 C2 C11 120.8(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 119.3(3) . . ?
N2 C5 C4 121.6(3) . . ?
N2 C5 C6 115.1(3) . . ?
C4 C5 C6 123.2(3) . . ?
N1 C6 C7 121.0(3) . . ?
N1 C6 C5 115.3(3) . . ?
C7 C6 C5 123.7(3) . . ?
C6 C7 C8 120.1(3) . . ?
C7 C8 C9 119.3(3) . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C12 120.9(3) . . ?
C8 C9 C12 121.8(3) . . ?
N1 C10 C9 123.8(3) . . ?
C2 C11 N4 114.6(3) . . ?
C9 C12 N3 115.5(3) . . ?
C14 C13 N4 115.9(3) . . ?
C16 C15 N4 114.4(3) . . ?
C18 C17 N4 115.4(4) . . ?
N3 C19 C20 113.3(4) . . ?
C22 C21 N3 115.2(4) . . ?
N3 C23 C24 114.4(3) . . ?
N5 C25 C26 123.4(3) . . ?
C25 C26 C27 117.1(3) . . ?
C25 C26 C35 120.8(3) . . ?
C27 C26 C35 122.1(3) . . ?
C28 C27 C26 119.9(4) . . ?
C29 C28 C27 119.4(3) . . ?
N5 C29 C28 120.8(3) . . ?
N5 C29 C30 114.3(3) . . ?
C28 C29 C30 124.9(3) . . ?
N6 C30 C31 121.9(3) . . ?
N6 C30 C29 115.4(3) . . ?
C31 C30 C29 122.6(3) . . ?
C32 C31 C30 118.1(3) . . ?
C33 C32 C31 120.1(3) . . ?
C32 C33 C34 117.6(3) . . ?
C32 C33 C36 122.9(3) . . ?
C34 C33 C36 119.0(3) . . ?
N6 C34 C33 123.6(4) . . ?
C26 C35 N7 114.6(3) . . ?
N8 C36 C33 116.5(3) . . ?
C38 C37 N7 116.1(4) . . ?
N7 C39 C40 114.6(4) . . ?
C42 C41 N7 115.3(4) . . ?
C44 C43 N8 115.7(3) . . ?
C46 C45 N8 114.1(3) . . ?
C48 C47 N8 114.7(4) . . ?
O4 Cl1 O1 107.9(2) . . ?
O4 Cl1 O3 111.7(3) . . ?
O1 Cl1 O3 109.1(2) . . ?
O4 Cl1 O2 108.9(3) . . ?
O1 Cl1 O2 110.1(2) . . ?
O3 Cl1 O2 109.2(2) . . ?
O7 Cl2 O6 110.8(3) . . ?
O7 Cl2 O5 109.3(2) . . ?
O6 Cl2 O5 110.8(2) . . ?
O7 Cl2 O8 112.2(3) . . ?
O6 Cl2 O8 107.1(2) . . ?
O5 Cl2 O8 106.5(2) . . ?
O11 Cl3 O12 110.2(2) . . ?
O11 Cl3 O9 110.8(2) . . ?
O12 Cl3 O9 109.9(2) . . ?
O11 Cl3 O10 108.6(2) . . ?
O12 Cl3 O10 110.1(2) . . ?
O9 Cl3 O10 107.2(2) . . ?
O16 Cl4 O15 115.8(4) . . ?
O16 Cl4 O13 109.5(3) . . ?
O15 Cl4 O13 108.0(3) . . ?
O16 Cl4 O14 107.8(3) . . ?
O15 Cl4 O14 107.3(2) . . ?
O13 Cl4 O14 108.2(2) . . ?
O20 Cl5 O17 113.9(4) . . ?
O20 Cl5 O19 105.3(6) . . ?
O17 Cl5 O19 111.4(3) . . ?
O20 Cl5 O18 111.4(5) . . ?
O17 Cl5 O18 112.9(3) . . ?
O19 Cl5 O18 100.9(4) . . ?
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 N5 1.984(3) . ?
Cu1 N1 1.998(3) . ?
Cu1 N2 2.074(3) . ?
Cu1 N6 2.094(3) . ?
Cu1 Br1 2.4592(6) . ?
N1 C10 1.331(5) . ?
N1 C6 1.349(4) . ?
N2 C1 1.347(5) . ?
N2 C5 1.357(5) . ?
N3 C19 1.509(5) . ?
N3 C12 1.513(5) . ?
N3 C23 1.518(5) . ?
N3 C21 1.520(5) . ?
N4 C17 1.516(5) . ?
N4 C11 1.522(5) . ?
N4 C13 1.523(5) . ?
N4 C15 1.526(5) . ?
N5 C25 1.331(4) . ?
N5 C29 1.356(5) . ?
N6 C34 1.334(5) . ?
N6 C30 1.340(5) . ?
N7 C39 1.507(5) . ?
N7 C37 1.517(5) . ?
N7 C41 1.522(6) . ?
N7 C35 1.532(5) . ?
N8 C36 1.510(5) . ?
N8 C43 1.512(5) . ?
N8 C47 1.522(6) . ?
N8 C45 1.537(5) . ?
C1 C2 1.384(5) . ?
C2 C3 1.386(5) . ?
C2 C11 1.513(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.475(5) . ?
C6 C7 1.374(5) . ?
C7 C8 1.376(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.378(5) . ?
C9 C12 1.511(5) . ?
C13 C14 1.517(6) . ?
C15 C16 1.514(6) . ?
C17 C18 1.514(6) . ?
C19 C20 1.525(7) . ?
C21 C22 1.508(7) . ?
C23 C24 1.528(7) . ?
C25 C26 1.390(5) . ?
C26 C27 1.390(6) . ?
C26 C35 1.504(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.477(5) . ?
C30 C31 1.400(5) . ?
C31 C32 1.392(5) . ?
C32 C33 1.377(5) . ?
C33 C34 1.388(5) . ?
C33 C36 1.516(5) . ?
C37 C38 1.511(8) . ?
C39 C40 1.517(7) . ?
C41 C42 1.492(7) . ?
C43 C44 1.497(6) . ?
C45 C46 1.486(6) . ?
C47 C48 1.508(6) . ?
Cl1 O4 1.416(4) . ?
Cl1 O1 1.421(3) . ?
Cl1 O3 1.422(4) . ?
Cl1 O2 1.426(3) . ?
Cl2 O7 1.398(5) . ?
Cl2 O6 1.431(4) . ?
Cl2 O5 1.438(3) . ?
Cl2 O8 1.453(4) . ?
Cl3 O11 1.424(3) . ?
Cl3 O12 1.433(3) . ?
Cl3 O9 1.434(3) . ?
Cl3 O10 1.447(4) . ?
Cl4 O16 1.381(5) . ?
Cl4 O15 1.409(4) . ?
Cl4 O13 1.424(4) . ?
Cl4 O14 1.445(3) . ?
Cl5 O20 1.286(6) . ?
Cl5 O17 1.409(4) . ?
Cl5 O19 1.429(6) . ?
Cl5 O18 1.444(6) . ?
