#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:02:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179773 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006989.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_7006989
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            'C72 H128 Br Cl5 Cu N8 O20'
_chemical_formula_weight         1746.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.405(4)
_cell_length_b                   36.500(9)
_cell_length_c                   14.163(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8998(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         15557
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1913P)²+6.3401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.3021
_reflns_number_gt                9293
_reflns_number_total             15557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516132k.txt
_cod_data_source_block           complex2
_cod_original_cell_volume        8997(4)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7006989
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.92757(3) -0.382343(17) 1.10216(5) 0.05154(16) Uani 1 1 d . . .
Br1 Br 0.96812(4) -0.37719(3) 1.26399(6) 0.0924(3) Uani 1 1 d . . .
N1 N 1.0346(3) -0.38002(12) 1.0504(4) 0.0523(13) Uani 1 1 d . . .
N2 N 0.9349(2) -0.43279(12) 1.0325(3) 0.0486(12) Uani 1 1 d . . .
N3 N 1.2652(2) -0.32046(12) 1.1198(4) 0.0542(13) Uani 1 1 d . . .
N4 N 0.7654(3) -0.52425(13) 0.9320(4) 0.0594(14) Uani 1 1 d . . .
N5 N 0.8890(2) -0.34069(12) 1.0126(4) 0.0535(13) Uani 1 1 d . . .
N6 N 0.8155(3) -0.38263(12) 1.1308(3) 0.0506(13) Uani 1 1 d . . .
N7 N 0.9768(3) -0.27918(15) 0.7463(4) 0.0744(17) Uani 1 1 d . . .
N8 N 0.6903(3) -0.40417(15) 1.4043(4) 0.0696(16) Uani 1 1 d . . .
C1 C 1.0827(3) -0.35278(16) 1.0707(4) 0.0555(16) Uani 1 1 d . . .
H1 H 1.0685 -0.3357 1.1161 0.067 Uiso 1 1 calc R . .
C2 C 1.1529(3) -0.34911(16) 1.0270(4) 0.0551(15) Uani 1 1 d . . .
C3 C 1.1717(4) -0.37588(19) 0.9574(5) 0.074(2) Uani 1 1 d . . .
H3 H 1.2173 -0.3738 0.9236 0.089 Uiso 1 1 calc R . .
C4 C 1.1226(4) -0.40488(18) 0.9399(4) 0.0617(17) Uani 1 1 d . . .
H4 H 1.1361 -0.4234 0.8978 0.074 Uiso 1 1 calc R . .
C5 C 1.0536(3) -0.40560(15) 0.9863(4) 0.0516(15) Uani 1 1 d . . .
C6 C 0.9952(3) -0.43573(16) 0.9763(4) 0.0541(15) Uani 1 1 d . . .
C7 C 1.0089(4) -0.46644(18) 0.9178(5) 0.0694(19) Uani 1 1 d . . .
H7 H 1.0526 -0.4679 0.8803 0.083 Uiso 1 1 calc R . .
C8 C 0.9557(3) -0.49369(19) 0.9187(5) 0.0695(19) Uani 1 1 d . . .
H8 H 0.9625 -0.5138 0.8794 0.083 Uiso 1 1 calc R . .
C9 C 0.8899(3) -0.49229(16) 0.9780(5) 0.0577(17) Uani 1 1 d . . .
C10 C 0.8846(3) -0.46033(16) 1.0330(4) 0.0556(16) Uani 1 1 d . . .
H10 H 0.8426 -0.4582 1.0731 0.067 Uiso 1 1 calc R . .
C11 C 1.2021(3) -0.31703(16) 1.0441(4) 0.0553(15) Uani 1 1 d . . .
H11A H 1.1692 -0.2967 1.0616 0.066 Uiso 1 1 calc R . .
H11B H 1.2267 -0.3106 0.9849 0.066 Uiso 1 1 calc R . .
C12 C 0.8390(4) -0.52380(16) 0.9913(4) 0.0590(16) Uani 1 1 d . . .
H12A H 0.8246 -0.5249 1.0574 0.071 Uiso 1 1 calc R . .
H12B H 0.8679 -0.5459 0.9772 0.071 Uiso 1 1 calc R . .
C13 C 1.2342(4) -0.33359(18) 1.2100(5) 0.0647(18) Uani 1 1 d . . .
H13A H 1.2773 -0.3395 1.2506 0.078 Uiso 1 1 calc R . .
H13B H 1.2069 -0.3563 1.1978 0.078 Uiso 1 1 calc R . .
C14 C 1.1810(4) -0.30870(19) 1.2647(5) 0.073(2) Uani 1 1 d . . .
H14A H 1.2070 -0.2856 1.2768 0.088 Uiso 1 1 calc R . .
H14B H 1.1359 -0.3035 1.2267 0.088 Uiso 1 1 calc R . .
C15 C 1.1563(6) -0.3250(3) 1.3562(6) 0.115(3) Uani 1 1 d . . .
H15A H 1.1307 -0.3481 1.3431 0.138 Uiso 1 1 calc R . .
H15B H 1.2020 -0.3305 1.3929 0.138 Uiso 1 1 calc R . .
C16 C 1.1054(8) -0.3027(4) 1.4142(9) 0.178(5) Uani 1 1 d . . .
H16A H 1.1233 -0.3028 1.4783 0.266 Uiso 1 1 calc R . .
H16B H 1.0543 -0.3126 1.4118 0.266 Uiso 1 1 calc R . .
H16C H 1.1049 -0.2781 1.3907 0.266 Uiso 1 1 calc R . .
C17 C 1.2986(4) -0.28133(18) 1.1271(5) 0.074(2) Uani 1 1 d . . .
H17A H 1.3209 -0.2748 1.0667 0.089 Uiso 1 1 calc R . .
H17B H 1.2567 -0.2644 1.1392 0.089 Uiso 1 1 calc R . .
C18 C 1.3582(4) -0.2763(2) 1.2021(6) 0.086(2) Uani 1 1 d . . .
H18A H 1.4023 -0.2916 1.1883 0.103 Uiso 1 1 calc R . .
H18B H 1.3374 -0.2837 1.2627 0.103 Uiso 1 1 calc R . .
C19 C 1.3835(6) -0.2363(3) 1.2073(8) 0.117(3) Uani 1 1 d . . .
H19A H 1.3983 -0.2279 1.1449 0.141 Uiso 1 1 calc R . .
H19B H 1.4279 -0.2342 1.2484 0.141 Uiso 1 1 calc R . .
C20 C 1.3169(8) -0.2115(4) 1.2461(8) 0.150(5) Uani 1 1 d . . .
H20A H 1.3364 -0.1960 1.2953 0.226 Uiso 1 1 calc R . .
H20B H 1.2768 -0.2268 1.2709 0.226 Uiso 1 1 calc R . .
H20C H 1.2969 -0.1967 1.1958 0.226 Uiso 1 1 calc R . .
C21 C 1.3268(3) -0.3485(2) 1.0845(5) 0.078(2) Uani 1 1 d . . .
H21A H 1.3636 -0.3520 1.1351 0.094 Uiso 1 1 calc R . .
H21B H 1.3011 -0.3718 1.0750 0.094 Uiso 1 1 calc R . .
C22 C 1.3697(4) -0.3404(3) 0.9991(7) 0.102(3) Uani 1 1 d . . .
H22A H 1.4005 -0.3186 1.0092 0.122 Uiso 1 1 calc R . .
H22B H 1.3340 -0.3353 0.9482 0.122 Uiso 1 1 calc R . .
C23 C 1.4200(6) -0.3708(4) 0.9716(9) 0.129(4) Uani 1 1 d . . .
H23A H 1.4500 -0.3780 1.0261 0.154 Uiso 1 1 calc R . .
H23B H 1.3882 -0.3915 0.9538 0.154 Uiso 1 1 calc R . .
C24 C 1.4706(11) -0.3630(6) 0.8966(17) 0.2210(16) Uani 1 1 d U . .
H24A H 1.4767 -0.3845 0.8581 0.332 Uiso 1 1 calc R . .
H24B H 1.5197 -0.3558 0.9215 0.332 Uiso 1 1 calc R . .
H24C H 1.4500 -0.3435 0.8590 0.332 Uiso 1 1 calc R . .
C25 C 0.7189(6) -0.4903(3) 0.9590(8) 0.1126(9) Uani 1 1 d . . .
H25A H 0.7127 -0.4899 1.0271 0.135 Uiso 1 1 calc R . .
H25B H 0.7476 -0.4687 0.9410 0.135 Uiso 1 1 calc R . .
C26 C 0.6408(6) -0.4886(3) 0.9140(8) 0.1126(9) Uani 1 1 d . . .
H26A H 0.6124 -0.5106 0.9300 0.135 Uiso 1 1 calc R . .
H26B H 0.6467 -0.4880 0.8460 0.135 Uiso 1 1 calc R . .
C27 C 0.5943(6) -0.4551(3) 0.9454(5) 0.1126(9) Uani 1 1 d DU . .
H27A H 0.6219 -0.4330 0.9281 0.135 Uiso 1 1 calc R . .
H27B H 0.5455 -0.4550 0.9124 0.135 Uiso 1 1 calc R . .
C28 C 0.5800(6) -0.4550(3) 1.0494(5) 0.1126(9) Uani 1 1 d DU . .
H28A H 0.5338 -0.4415 1.0626 0.169 Uiso 1 1 calc R . .
H28B H 0.6225 -0.4436 1.0811 0.169 Uiso 1 1 calc R . .
H28C H 0.5743 -0.4797 1.0714 0.169 Uiso 1 1 calc R . .
C29 C 0.7223(4) -0.55856(18) 0.9555(6) 0.074(2) Uani 1 1 d . . .
H29A H 0.6808 -0.5612 0.9103 0.089 Uiso 1 1 calc R . .
H29B H 0.7567 -0.5792 0.9466 0.089 Uiso 1 1 calc R . .
C30 C 0.6891(5) -0.5612(2) 1.0516(6) 0.094(3) Uani 1 1 d . . .
H30A H 0.6527 -0.5414 1.0603 0.113 Uiso 1 1 calc R . .
H30B H 0.7299 -0.5580 1.0976 0.113 Uiso 1 1 calc R . .
C31 C 0.6485(6) -0.5977(3) 1.0702(10) 0.144(4) Uani 1 1 d . . .
H31A H 0.6106 -0.6009 1.0207 0.173 Uiso 1 1 calc R . .
H31B H 0.6864 -0.6169 1.0618 0.173 Uiso 1 1 calc R . .
C32 C 0.6131(9) -0.6042(4) 1.1524(13) 0.201(7) Uani 1 1 d . . .
H32A H 0.5983 -0.6295 1.1556 0.302 Uiso 1 1 calc R . .
H32B H 0.5681 -0.5891 1.1570 0.302 Uiso 1 1 calc R . .
H32C H 0.6473 -0.5986 1.2036 0.302 Uiso 1 1 calc R . .
C33 C 0.7837(4) -0.52323(16) 0.8287(4) 0.0615(17) Uani 1 1 d . . .
H33A H 0.8139 -0.5014 0.8166 0.074 Uiso 1 1 calc R . .
H33B H 0.7358 -0.5206 0.7944 0.074 Uiso 1 1 calc R . .
C34 C 0.8268(5) -0.55587(19) 0.7872(5) 0.080(2) Uani 1 1 d . . .
H34A H 0.8754 -0.5585 0.8199 0.096 Uiso 1 1 calc R . .
H34B H 0.7971 -0.5779 0.7986 0.096 Uiso 1 1 calc R . .
C35 C 0.8419(9) -0.5528(4) 0.6844(11) 0.1512(15) Uani 1 1 d U . .
H35A H 0.8701 -0.5744 0.6648 0.181 Uiso 1 1 calc R . .
H35B H 0.7928 -0.5533 0.6519 0.181 Uiso 1 1 calc R . .
C36 C 0.8760(10) -0.5268(5) 0.6577(14) 0.1937(15) Uani 1 1 d U . .
H36A H 0.9201 -0.5229 0.6972 0.290 Uiso 1 1 calc R . .
H36B H 0.8433 -0.5056 0.6606 0.290 Uiso 1 1 calc R . .
H36C H 0.8924 -0.5306 0.5938 0.290 Uiso 1 1 calc R . .
C37 C 0.9286(3) -0.31856(17) 0.9548(4) 0.0570(16) Uani 1 1 d . . .
H37 H 0.9818 -0.3212 0.9548 0.068 Uiso 1 1 calc R . .
C38 C 0.8997(4) -0.29327(16) 0.8975(5) 0.0593(17) Uani 1 1 d . . .
C39 C 0.8182(4) -0.29067(18) 0.8966(5) 0.0707(19) Uani 1 1 d . . .
H39 H 0.7946 -0.2737 0.8571 0.085 Uiso 1 1 calc R . .
C40 C 0.7739(4) -0.31251(18) 0.9526(5) 0.0658(18) Uani 1 1 d . . .
H40 H 0.7205 -0.3114 0.9508 0.079 Uiso 1 1 calc R . .
C41 C 0.8114(3) -0.33590(16) 1.0112(4) 0.0533(15) Uani 1 1 d . . .
C42 C 0.7716(3) -0.36081(15) 1.0808(4) 0.0517(15) Uani 1 1 d . . .
C43 C 0.6926(3) -0.3586(2) 1.0939(5) 0.0694(18) Uani 1 1 d . . .
H43 H 0.6619 -0.3444 1.0545 0.083 Uiso 1 1 calc R . .
C44 C 0.6617(4) -0.37810(18) 1.1671(5) 0.0648(19) Uani 1 1 d . . .
H44 H 0.6089 -0.3772 1.1773 0.078 Uiso 1 1 calc R . .
C45 C 0.7066(3) -0.39901(17) 1.2257(5) 0.0594(17) Uani 1 1 d . . .
C46 C 0.7842(3) -0.40318(16) 1.2005(4) 0.0575(17) Uani 1 1 d . . .
H46 H 0.8144 -0.4203 1.2321 0.069 Uiso 1 1 calc R . .
C47 C 0.9515(4) -0.26717(18) 0.8426(5) 0.073(2) Uani 1 1 d . . .
H47A H 0.9248 -0.2440 0.8362 0.087 Uiso 1 1 calc R . .
H47B H 0.9971 -0.2627 0.8803 0.087 Uiso 1 1 calc R . .
C48 C 0.6732(3) -0.42096(18) 1.3056(5) 0.0639(18) Uani 1 1 d . . .
H48A H 0.6939 -0.4456 1.3033 0.077 Uiso 1 1 calc R . .
H48B H 0.6180 -0.4227 1.2972 0.077 Uiso 1 1 calc R . .
C49 C 1.0435(5) -0.2540(3) 0.7161(7) 0.113(3) Uani 1 1 d . . .
H49A H 1.0877 -0.2598 0.7550 0.135 Uiso 1 1 calc R . .
H49B H 1.0569 -0.2599 0.6515 0.135 Uiso 1 1 calc R . .
C50 C 1.0303(4) -0.2134(2) 0.7218(9) 0.129(4) Uani 1 1 d D . .
H50A H 1.0179 -0.2062 0.7860 0.155 Uiso 1 1 calc R . .
H50B H 0.9882 -0.2062 0.6808 0.155 Uiso 1 1 calc R . .
C51 C 1.1047(6) -0.1955(2) 0.6902(12) 0.1919(15) Uani 1 1 d DU . .
H51A H 1.1477 -0.2081 0.7193 0.230 Uiso 1 1 calc R . .
H51B H 1.1097 -0.1980 0.6222 0.230 Uiso 1 1 calc R . .
C52 C 1.1075(14) -0.1555(3) 0.7162(17) 0.2570(16) Uani 1 1 d DU . .
H52A H 1.0567 -0.1472 0.7317 0.386 Uiso 1 1 calc R . .
H52B H 1.1268 -0.1416 0.6637 0.386 Uiso 1 1 calc R . .
H52C H 1.1407 -0.1522 0.7696 0.386 Uiso 1 1 calc R . .
C53 C 0.9089(9) -0.2765(5) 0.6801(11) 0.1991(9) Uani 1 1 d D . .
H53A H 0.8882 -0.2521 0.6900 0.239 Uiso 1 1 calc R . .
H53B H 0.8710 -0.2933 0.7056 0.239 Uiso 1 1 calc R . .
C54 C 0.9062(4) -0.2827(6) 0.5672(10) 0.1991(9) Uani 1 1 d DU . .
H54A H 0.9318 -0.2628 0.5347 0.239 Uiso 1 1 calc R . .
H54B H 0.9312 -0.3055 0.5503 0.239 Uiso 1 1 calc R . .
C55 C 0.8209(5) -0.2839(5) 0.5409(6) 0.1991(9) Uani 1 1 d DU . .
H55A H 0.7995 -0.3071 0.5612 0.239 Uiso 1 1 calc R . .
H55B H 0.7942 -0.2646 0.5745 0.239 Uiso 1 1 calc R . .
C56 C 0.8072(8) -0.2794(5) 0.4370(6) 0.1991(9) Uani 1 1 d DU . .
H56A H 0.7843 -0.3013 0.4122 0.299 Uiso 1 1 calc R . .
H56B H 0.8552 -0.2749 0.4057 0.299 Uiso 1 1 calc R . .
H56C H 0.7733 -0.2590 0.4266 0.299 Uiso 1 1 calc R . .
C57 C 1.0073(5) -0.3175(2) 0.7522(7) 0.092(2) Uani 1 1 d . . .
H57A H 1.0456 -0.3183 0.8019 0.110 Uiso 1 1 calc R . .
H57B H 0.9655 -0.3335 0.7713 0.110 Uiso 1 1 calc R . .
C58 C 1.0423(6) -0.3330(3) 0.6649(7) 0.101(3) Uani 1 1 d . . .
H58A H 1.0857 -0.3181 0.6453 0.122 Uiso 1 1 calc R . .
H58B H 1.0049 -0.3333 0.6142 0.122 Uiso 1 1 calc R . .
C59 C 1.0700(5) -0.3734(2) 0.6876(8) 0.101(3) Uani 1 1 d . . .
H59A H 1.1045 -0.3730 0.7414 0.121 Uiso 1 1 calc R . .
H59B H 1.0258 -0.3883 0.7043 0.121 Uiso 1 1 calc R . .
C60 C 1.1079(6) -0.3892(2) 0.6098(8) 0.120(3) Uani 1 1 d . . .
H60A H 1.1313 -0.4119 0.6287 0.180 Uiso 1 1 calc R . .
H60B H 1.1467 -0.3728 0.5873 0.180 Uiso 1 1 calc R . .
H60C H 1.0714 -0.3939 0.5603 0.180 Uiso 1 1 calc R . .
C61 C 0.7763(4) -0.4085(3) 1.4232(6) 0.085(2) Uani 1 1 d . . .
H61A H 0.8044 -0.3927 1.3803 0.102 Uiso 1 1 calc R . .
H61B H 0.7911 -0.4336 1.4096 0.102 Uiso 1 1 calc R . .
C62 C 0.8001(6) -0.3992(3) 1.5254(8) 0.1147(14) Uani 1 1 d U . .
H62A H 0.7824 -0.3748 1.5421 0.138 Uiso 1 1 calc R . .
H62B H 0.7775 -0.4166 1.5691 0.138 Uiso 1 1 calc R . .
C63 C 0.8885(5) -0.40101(19) 1.5306(9) 0.1151(14) Uani 1 1 d DU . .
H63A H 0.9105 -0.3865 1.4800 0.138 Uiso 1 1 calc R . .
H63B H 0.9058 -0.3908 1.5902 0.138 Uiso 1 1 calc R . .
C64 C 0.9149(6) -0.4396(2) 1.5223(10) 0.146(4) Uani 1 1 d D . .
H64A H 0.9369 -0.4434 1.4610 0.218 Uiso 1 1 calc R . .
H64B H 0.8720 -0.4558 1.5308 0.218 Uiso 1 1 calc R . .
H64C H 0.9528 -0.4445 1.5699 0.218 Uiso 1 1 calc R . .
C65 C 0.6402(8) -0.4235(4) 1.4750(10) 0.1472(10) Uani 1 1 d . . .
H65A H 0.5869 -0.4206 1.4565 0.177 Uiso 1 1 calc R . .
H65B H 0.6466 -0.4120 1.5361 0.177 Uiso 1 1 calc R . .
C66 C 0.6583(8) -0.4651(3) 1.4845(11) 0.1472(10) Uani 1 1 d . . .
H66A H 0.7083 -0.4684 1.5137 0.177 Uiso 1 1 calc R . .
H66B H 0.6598 -0.4763 1.4224 0.177 Uiso 1 1 calc R . .
C67 C 0.5943(8) -0.4847(3) 1.5472(6) 0.1472(10) Uani 1 1 d DU . .
H67A H 0.5433 -0.4793 1.5234 0.177 Uiso 1 1 calc R . .
H67B H 0.6016 -0.5111 1.5475 0.177 Uiso 1 1 calc R . .
C68 C 0.6051(8) -0.4691(3) 1.6442(7) 0.1472(10) Uani 1 1 d DU . .
H68A H 0.5560 -0.4660 1.6738 0.221 Uiso 1 1 calc R . .
H68B H 0.6305 -0.4458 1.6397 0.221 Uiso 1 1 calc R . .
H68C H 0.6359 -0.4855 1.6812 0.221 Uiso 1 1 calc R . .
C69 C 0.6726(5) -0.3623(2) 1.4068(6) 0.086(2) Uani 1 1 d . . .
H69A H 0.6914 -0.3524 1.4659 0.104 Uiso 1 1 calc R . .
H69B H 0.7006 -0.3505 1.3561 0.104 Uiso 1 1 calc R . .
C70 C 0.5900(5) -0.3532(3) 1.3974(7) 0.101(3) Uani 1 1 d . . .
H70A H 0.5691 -0.3653 1.3422 0.121 Uiso 1 1 calc R . .
H70B H 0.5624 -0.3619 1.4524 0.121 Uiso 1 1 calc R . .
C71 C 0.5796(6) -0.3135(3) 1.3882(11) 0.149(5) Uani 1 1 d . . .
H71A H 0.6067 -0.3019 1.4400 0.178 Uiso 1 1 calc R . .
H71B H 0.6044 -0.3058 1.3302 0.178 Uiso 1 1 calc R . .
C72 C 0.5068(11) -0.3003(6) 1.3874(16) 0.2161(16) Uani 1 1 d U . .
H72A H 0.5043 -0.2791 1.3473 0.324 Uiso 1 1 calc R . .
H72B H 0.4920 -0.2936 1.4504 0.324 Uiso 1 1 calc R . .
H72C H 0.4725 -0.3188 1.3640 0.324 Uiso 1 1 calc R . .
Cl1 Cl 0.75725(12) -0.19401(6) 0.75113(18) 0.0999(7) Uani 1 1 d . . .
Cl2 Cl 0.92738(11) 0.22994(5) 0.5636(2) 0.0992(8) Uani 1 1 d . . .
Cl3 Cl 0.68913(15) -0.00824(6) 0.76889(15) 0.1062(7) Uani 1 1 d . . .
Cl4 Cl 0.68573(16) 0.09739(5) 1.30181(15) 0.0973(7) Uani 1 1 d . . .
Cl5 Cl 1.06911(11) 0.08851(8) 0.7681(2) 0.1168(8) Uani 1 1 d . . .
O1 O 0.8302(6) -0.2007(3) 0.7689(8) 0.1681(14) Uani 1 1 d U . .
O2 O 0.7492(6) -0.1567(3) 0.7728(9) 0.1956(15) Uani 1 1 d U . .
O3 O 0.7255(8) -0.2000(4) 0.6685(11) 0.2287(15) Uani 1 1 d U . .
O4 O 0.7035(9) -0.2021(4) 0.8258(12) 0.2484(15) Uani 1 1 d U . .
O5 O 0.9588(5) 0.2641(3) 0.5727(7) 0.1540(14) Uani 1 1 d U . .
O6 O 0.8582(5) 0.2291(2) 0.6141(8) 0.1588(14) Uani 1 1 d U . .
O7 O 0.9655(6) 0.1999(3) 0.5949(9) 0.1760(15) Uani 1 1 d U . .
O8 O 0.9050(9) 0.2207(5) 0.4621(13) 0.2524(15) Uani 1 1 d U . .
O9 O 0.7391(3) 0.00885(16) 0.7038(4) 0.0997(12) Uani 1 1 d U . .
O10 O 0.6250(8) 0.0227(4) 0.7864(11) 0.2315(15) Uani 1 1 d U . .
O11 O 0.6611(6) -0.0393(3) 0.7391(9) 0.1819(15) Uani 1 1 d U . .
O12 O 0.7044(8) -0.0061(4) 0.8635(10) 0.2164(15) Uani 1 1 d U . .
O13 O 0.7120(5) 0.0958(2) 1.3956(6) 0.1407(14) Uani 1 1 d U . .
O14 O 0.6892(7) 0.0665(3) 1.2601(10) 0.2032(15) Uani 1 1 d U . .
O15 O 0.6985(6) 0.1270(3) 1.2548(9) 0.1731(15) Uani 1 1 d U . .
O16 O 0.5983(10) 0.1055(5) 1.3213(15) 0.2690(16) Uani 1 1 d U . .
O17 O 1.0361(4) 0.0700(2) 0.8422(6) 0.1227(13) Uani 1 1 d U . .
O18 O 1.0241(6) 0.1071(3) 0.7130(9) 0.1773(15) Uani 1 1 d U . .
O19 O 1.1316(6) 0.0737(3) 0.7313(8) 0.1664(14) Uani 1 1 d U . .
O20 O 1.1100(8) 0.1200(3) 0.8178(10) 0.2007(15) Uani 1 1 d U . .
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
N6 Cu1 N1 170.0(2) . . ?
N6 Cu1 N5 79.23(17) . . ?
N1 Cu1 N5 92.61(18) . . ?
N6 Cu1 N2 98.67(17) . . ?
N1 Cu1 N2 78.95(17) . . ?
N5 Cu1 N2 111.92(19) . . ?
N6 Cu1 Br1 95.38(14) . . ?
N1 Cu1 Br1 94.15(15) . . ?
N5 Cu1 Br1 127.98(14) . . ?
N2 Cu1 Br1 120.00(13) . . ?
C1 N1 C5 120.6(5) . . ?
C1 N1 Cu1 122.5(4) . . ?
C5 N1 Cu1 116.6(4) . . ?
C6 N2 C10 117.6(5) . . ?
C6 N2 Cu1 113.8(4) . . ?
C10 N2 Cu1 128.4(4) . . ?
C13 N3 C11 111.7(4) . . ?
C13 N3 C17 112.4(5) . . ?
C11 N3 C17 103.8(4) . . ?
C13 N3 C21 108.5(5) . . ?
C11 N3 C21 108.6(5) . . ?
C17 N3 C21 111.7(5) . . ?
C29 N4 C33 110.1(5) . . ?
C29 N4 C25 110.8(6) . . ?
C33 N4 C25 109.7(6) . . ?
C29 N4 C12 107.8(5) . . ?
C33 N4 C12 111.0(5) . . ?
C25 N4 C12 107.4(5) . . ?
C37 N5 C41 115.1(5) . . ?
C37 N5 Cu1 130.1(4) . . ?
C41 N5 Cu1 114.8(4) . . ?
C42 N6 C46 119.6(5) . . ?
C42 N6 Cu1 117.3(4) . . ?
C46 N6 Cu1 123.1(4) . . ?
C47 N7 C57 109.0(6) . . ?
C47 N7 C53 108.4(8) . . ?
C57 N7 C53 111.8(9) . . ?
C47 N7 C49 107.4(6) . . ?
C57 N7 C49 107.8(6) . . ?
C53 N7 C49 112.3(9) . . ?
C65 N8 C61 113.7(7) . . ?
C65 N8 C48 107.6(7) . . ?
C61 N8 C48 107.7(5) . . ?
C65 N8 C69 109.3(7) . . ?
C61 N8 C69 106.9(6) . . ?
C48 N8 C69 111.6(5) . . ?
N1 C1 C2 122.3(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 116.7(5) . . ?
C1 C2 C11 121.4(6) . . ?
C3 C2 C11 121.6(5) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 113.9(5) . . ?
C4 C5 C6 124.2(5) . . ?
N2 C6 C7 123.4(5) . . ?
N2 C6 C5 114.9(5) . . ?
C7 C6 C5 121.4(5) . . ?
C8 C7 C6 117.4(6) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C9 121.9(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 114.2(5) . . ?
C10 C9 C12 122.8(6) . . ?
C8 C9 C12 122.3(6) . . ?
N2 C10 C9 125.5(5) . . ?
N2 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C2 C11 N3 117.7(5) . . ?
C2 C11 H11A 107.9 . . ?
N3 C11 H11A 107.9 . . ?
C2 C11 H11B 107.9 . . ?
N3 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C9 C12 N4 116.3(5) . . ?
C9 C12 H12A 108.2 . . ?
N4 C12 H12A 108.2 . . ?
C9 C12 H12B 108.2 . . ?
N4 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
N3 C13 C14 118.4(5) . . ?
N3 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
N3 C13 H13B 107.7 . . ?
C14 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C15 C14 C13 112.5(7) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 116.3(9) . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 115.0(6) . . ?
C18 C17 H17A 108.5 . . ?
N3 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
N3 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 110.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 110.8(9) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 119.0(7) . . ?
C22 C21 H21A 107.6 . . ?
N3 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
N3 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C23 112.0(9) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 115.0(13) . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N4 114.1(8) . . ?
C26 C25 H25A 108.7 . . ?
N4 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 112.9(9) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C26 112.1(8) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 117.0(6) . . ?
C30 C29 H29A 108.1 . . ?
N4 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
N4 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 113.2(8) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 121.0(12) . . ?
C32 C31 H31A 107.1 . . ?
C30 C31 H31A 107.1 . . ?
C32 C31 H31B 107.1 . . ?
C30 C31 H31B 107.1 . . ?
H31A C31 H31B 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 117.5(5) . . ?
N4 C33 H33A 107.9 . . ?
C34 C33 H33A 107.9 . . ?
N4 C33 H33B 107.9 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C35 C34 C33 113.9(8) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 117.6(15) . . ?
C36 C35 H35A 107.9 . . ?
C34 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
C34 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N5 126.6(6) . . ?
C38 C37 H37 116.7 . . ?
N5 C37 H37 116.7 . . ?
C37 C38 C39 115.5(6) . . ?
C37 C38 C47 121.4(6) . . ?
C39 C38 C47 123.0(6) . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 116.9(6) . . ?
C41 C40 H40 121.6 . . ?
C39 C40 H40 121.6 . . ?
C40 C41 N5 124.5(5) . . ?
C40 C41 C42 123.9(5) . . ?
N5 C41 C42 111.6(5) . . ?
N6 C42 C43 122.7(6) . . ?
N6 C42 C41 116.8(5) . . ?
C43 C42 C41 120.4(5) . . ?
C44 C43 C42 117.3(6) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 121.7(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 117.0(6) . . ?
C44 C45 C48 122.2(5) . . ?
C46 C45 C48 120.3(6) . . ?
N6 C46 C45 120.8(6) . . ?
N6 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N7 C47 C38 117.0(6) . . ?
N7 C47 H47A 108.0 . . ?
C38 C47 H47A 108.0 . . ?
N7 C47 H47B 108.0 . . ?
C38 C47 H47B 108.0 . . ?
H47A C47 H47B 107.3 . . ?
C45 C48 N8 113.1(5) . . ?
C45 C48 H48A 109.0 . . ?
N8 C48 H48A 109.0 . . ?
C45 C48 H48B 109.0 . . ?
N8 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 N7 117.3(7) . . ?
C50 C49 H49A 108.0 . . ?
N7 C49 H49A 108.0 . . ?
C50 C49 H49B 108.0 . . ?
N7 C49 H49B 108.0 . . ?
H49A C49 H49B 107.2 . . ?
C49 C50 C51 106.1(7) . . ?
C49 C50 H50A 110.5 . . ?
C51 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C51 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 C50 111.8(12) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 C54 128.8(12) . . ?
N7 C53 H53A 105.1 . . ?
C54 C53 H53A 105.1 . . ?
N7 C53 H53B 105.1 . . ?
C54 C53 H53B 105.1 . . ?
H53A C53 H53B 105.9 . . ?
C55 C54 C53 105.8(9) . . ?
C55 C54 H54A 110.6 . . ?
C53 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
C56 C55 C54 113.0(9) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N7 116.9(7) . . ?
C58 C57 H57A 108.1 . . ?
N7 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
N7 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 C59 108.0(8) . . ?
C57 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C60 C59 C58 111.4(9) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N8 C61 C62 113.8(6) . . ?
N8 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
N8 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 107.6(8) . . ?
C63 C62 H62A 110.2 . . ?
C61 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C64 C63 C62 110.3(8) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N8 C65 C66 113.5(10) . . ?
N8 C65 H65A 108.9 . . ?
C66 C65 H65A 108.9 . . ?
N8 C65 H65B 108.9 . . ?
C66 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 C67 110.1(11) . . ?
C65 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C68 C67 C66 104.6(10) . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N8 114.3(7) . . ?
C70 C69 H69A 108.7 . . ?
N8 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
N8 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 110.6(8) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 118.0(12) . . ?
C72 C71 H71A 107.8 . . ?
C70 C71 H71A 107.8 . . ?
C72 C71 H71B 107.8 . . ?
C70 C71 H71B 107.8 . . ?
H71A C71 H71B 107.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O3 Cl1 O1 123.1(8) . . ?
O3 Cl1 O2 108.4(8) . . ?
O1 Cl1 O2 103.6(7) . . ?
O3 Cl1 O4 110.2(9) . . ?
O1 Cl1 O4 116.5(8) . . ?
O2 Cl1 O4 88.5(8) . . ?
O7 Cl2 O5 120.7(6) . . ?
O7 Cl2 O6 103.7(6) . . ?
O5 Cl2 O6 108.4(6) . . ?
O7 Cl2 O8 104.7(8) . . ?
O5 Cl2 O8 113.1(8) . . ?
O6 Cl2 O8 104.8(8) . . ?
O11 Cl3 O12 116.0(8) . . ?
O11 Cl3 O9 113.8(6) . . ?
O12 Cl3 O9 119.7(6) . . ?
O11 Cl3 O10 113.6(7) . . ?
O12 Cl3 O10 86.8(8) . . ?
O9 Cl3 O10 102.6(6) . . ?
O14 Cl4 O15 119.6(8) . . ?
O14 Cl4 O13 112.7(7) . . ?
O15 Cl4 O13 117.9(6) . . ?
O14 Cl4 O16 107.1(9) . . ?
O15 Cl4 O16 95.7(8) . . ?
O13 Cl4 O16 99.0(9) . . ?
O18 Cl5 O19 118.3(7) . . ?
O18 Cl5 O17 117.7(6) . . ?
O19 Cl5 O17 116.3(6) . . ?
O18 Cl5 O20 99.5(7) . . ?
O19 Cl5 O20 96.2(7) . . ?
O17 Cl5 O20 102.2(7) . . ?
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 N6 1.992(5) . ?
Cu1 N1 2.003(5) . ?
Cu1 N5 2.091(5) . ?
Cu1 N2 2.093(5) . ?
Cu1 Br1 2.4055(12) . ?
N1 C1 1.332(7) . ?
N1 C5 1.344(8) . ?
N2 C6 1.322(7) . ?
N2 C10 1.332(7) . ?
N3 C13 1.468(8) . ?
N3 C11 1.540(7) . ?
N3 C17 1.545(8) . ?
N3 C21 1.564(8) . ?
N4 C29 1.498(8) . ?
N4 C33 1.498(8) . ?
N4 C25 1.528(11) . ?
N4 C12 1.532(8) . ?
N5 C37 1.341(8) . ?
N5 C41 1.363(7) . ?
N6 C42 1.312(7) . ?
N6 C46 1.354(7) . ?
N7 C47 1.500(10) . ?
N7 C57 1.500(9) . ?
N7 C53 1.511(14) . ?
N7 C49 1.542(10) . ?
N8 C65 1.504(15) . ?
N8 C61 1.529(9) . ?
N8 C48 1.555(9) . ?
N8 C69 1.558(9) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.427(9) . ?
C2 C11 1.471(8) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.504(8) . ?
C6 C7 1.414(9) . ?
C7 C8 1.359(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(8) . ?
C9 C12 1.463(8) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.511(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.489(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.458(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.497(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.526(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.568(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.451(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.465(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.41(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.502(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.530(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.495(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.481(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.533(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.34(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.525(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.484(17) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.18(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.328(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.422(9) . ?
C38 C47 1.524(9) . ?
C39 C40 1.364(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.357(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.510(8) . ?
C42 C43 1.390(8) . ?
C43 C44 1.367(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.406(8) . ?
C45 C48 1.503(9) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.500(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.518(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.507(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.62(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.531(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.500(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.490(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.585(13) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.408(15) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.544(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.542(13) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.486(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.557(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.594(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.500(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.482(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.465(14) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.36(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
Cl1 O3 1.313(15) . ?
Cl1 O1 1.318(10) . ?
Cl1 O2 1.402(12) . ?
Cl1 O4 1.442(17) . ?
Cl2 O7 1.356(11) . ?
Cl2 O5 1.366(9) . ?
Cl2 O6 1.401(10) . ?
Cl2 O8 1.527(19) . ?
Cl3 O11 1.303(11) . ?
Cl3 O12 1.369(14) . ?
Cl3 O9 1.413(6) . ?
Cl3 O10 1.607(14) . ?
Cl4 O14 1.275(13) . ?
Cl4 O15 1.289(11) . ?
Cl4 O13 1.407(9) . ?
Cl4 O16 1.575(18) . ?
Cl5 O18 1.297(12) . ?
Cl5 O19 1.322(10) . ?
Cl5 O17 1.374(8) . ?
Cl5 O20 1.525(13) . ?
