Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global

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

# 1. SUBMISSION DETAILS

_publ_contact_author   # Name and address of author for correspondence
;
      Prof. Dr. Mao, Zong-Wan
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_phone '86-20-84113788'
_publ_contact_author_fax    '86-20-84112245'
_publ_contact_author_email  cesmzw@zsu.edu.cn
_publ_requested_joiurnal    'Dalton Trans.'
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Dear Sir or Madam:
Please consider this CIF as a supplmentary data for a manuscript
submitted to Dalton Trans.

Zong-Wan Mao
;
#=================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?

_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
 ?

_journal_techeditor_code          ?
_journal_techeditor_notes
 ?

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
 Double-strand DNA cleavage by copper complexes
 of 2,2'-dipyridyl with electropositive pendants
;

loop_
 _publ_author_name
 _publ_author_address
     'An, Yan'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Tong, Ming-Liang'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Ji, Liang-Nian'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
     'Mao, Zong-Wan'
;     School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      P. R. China
;
#======================================
 
data_complex1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48 H98 Br Cl5 Cu N8 O29' 
_chemical_formula_weight          1572.04 
 
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' 
 
_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                    14.2945(11) 
_cell_length_b                    14.4469(11) 
_cell_length_c                    34.637(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.088(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      7019.4(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        polyhedral 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.28 
_exptl_crystal_size_min           0.22 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.488 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3292 
_exptl_absorpt_coefficient_mu     1.156 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7087 
_exptl_absorpt_correction_T_max   0.7851 
_exptl_absorpt_process_details    'SADABS (Bruker, 2002)' 
 
_diffrn_ambient_temperature       123(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 Apex CCD'
_diffrn_measurement_method        '\w scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             29749 
_diffrn_reflns_av_R_equivalents   0.0456 
_diffrn_reflns_av_sigmaI/netI     0.0721 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -41 
_diffrn_reflns_limit_l_max        42 
_diffrn_reflns_theta_min          1.45 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              13292 
_reflns_number_gt                 9269 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART, 1998.'
_computing_cell_refinement        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction         'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material   'SHELXTL-Bruker AXS Inc., 1998'
 
_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  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+21.7686P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13292 
_refine_ls_number_parameters      901 
_refine_ls_number_restraints      81 
_refine_ls_R_factor_all           0.1078 
_refine_ls_R_factor_gt            0.0747 
_refine_ls_wR_factor_ref          0.2074 
_refine_ls_wR_factor_gt           0.1851 
_refine_ls_goodness_of_fit_ref    1.029 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.000 
 
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_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 0.0157(2) 0.01710(19) 0.0198(2) 0.00007(17) 0.00575(17) -0.00215(17) 
Br1 0.0310(2) 0.02708(19) 0.0357(2) -0.00762(16) 0.01546(18) -0.00087(17) 
N1 0.0121(14) 0.0217(14) 0.0208(15) -0.0018(12) 0.0053(12) 0.0011(12) 
N2 0.0162(14) 0.0197(14) 0.0191(15) -0.0029(12) 0.0066(12) -0.0008(12) 
N3 0.0227(16) 0.0256(16) 0.0216(16) 0.0011(13) 0.0081(13) -0.0016(13) 
N4 0.0235(16) 0.0303(16) 0.0215(16) 0.0032(13) 0.0079(13) 0.0055(14) 
N5 0.0162(14) 0.0176(14) 0.0186(15) -0.0008(12) 0.0041(12) -0.0004(12) 
N6 0.0153(14) 0.0214(14) 0.0183(15) -0.0008(12) 0.0052(12) -0.0020(12) 
N7 0.0352(19) 0.0147(14) 0.0316(18) -0.0016(13) 0.0004(15) 0.0039(14) 
N8 0.0183(15) 0.0227(15) 0.0268(17) 0.0081(13) -0.0004(13) 0.0009(13) 
O1W 0.0297(16) 0.0431(17) 0.0576(19) -0.0091(15) 0.0118(15) -0.0007(14) 
O2W 0.0404(18) 0.070(2) 0.0403(18) -0.0137(16) 0.0089(15) -0.0088(17) 
O3W 0.0485(19) 0.0534(19) 0.0481(18) -0.0108(15) 0.0217(16) -0.0038(16) 
O4W 0.108(3) 0.054(2) 0.083(3) 0.002(2) -0.034(3) -0.007(2) 
O5W 0.052(2) 0.081(3) 0.077(3) 0.013(2) 0.018(2) 0.009(2) 
O6W 0.0412(19) 0.074(2) 0.056(2) -0.0127(18) 0.0093(17) -0.0048(18) 
O7W 0.067(3) 0.091(3) 0.104(3) -0.009(2) 0.041(2) -0.002(2) 
O8W 0.087(3) 0.099(3) 0.126(4) -0.038(3) 0.019(3) 0.005(3) 
O9W 0.118(4) 0.147(4) 0.150(4) -0.058(4) 0.050(3) -0.022(4) 
C1 0.0154(16) 0.0229(17) 0.0228(18) 0.0004(15) 0.0073(15) 0.0012(14) 
C2 0.0138(16) 0.0266(18) 0.0202(18) -0.0007(15) 0.0066(14) 0.0074(15) 
C3 0.0160(17) 0.0289(19) 0.0181(18) -0.0058(15) 0.0022(15) 0.0033(15) 
C4 0.0148(16) 0.0219(17) 0.0240(18) -0.0036(15) 0.0060(15) -0.0009(14) 
C5 0.0126(16) 0.0179(16) 0.0240(18) -0.0026(14) 0.0053(14) 0.0046(14) 
C6 0.0087(15) 0.0202(17) 0.0241(18) 0.0017(14) 0.0073(14) 0.0047(13) 
C7 0.0197(17) 0.0211(17) 0.0220(18) -0.0043(14) 0.0062(15) -0.0022(15) 
C8 0.0197(18) 0.0186(17) 0.033(2) -0.0021(15) 0.0089(16) -0.0012(15) 
C9 0.0182(17) 0.0204(17) 0.0220(18) -0.0006(14) 0.0085(15) 0.0016(14) 
C10 0.0132(16) 0.0214(17) 0.0211(18) -0.0015(14) 0.0038(14) 0.0022(14) 
C11 0.0168(17) 0.0291(19) 0.0177(18) 0.0003(15) 0.0018(15) 0.0078(15) 
C12 0.0138(16) 0.0214(17) 0.0274(19) 0.0060(15) 0.0081(15) 0.0013(14) 
C13 0.0192(19) 0.051(3) 0.025(2) 0.0010(19) 0.0041(17) 0.0011(18) 
C14 0.032(2) 0.052(3) 0.049(3) -0.014(2) 0.009(2) -0.015(2) 
C15 0.034(2) 0.030(2) 0.022(2) 0.0029(16) 0.0074(17) -0.0021(17) 
C16 0.055(3) 0.047(3) 0.025(2) -0.0039(19) 0.009(2) -0.013(2) 
C17 0.039(2) 0.032(2) 0.038(2) 0.0070(18) 0.0206(19) 0.0135(18) 
C18 0.046(2) 0.039(2) 0.059(3) 0.008(2) 0.035(2) 0.012(2) 
C19 0.048(2) 0.026(2) 0.045(2) 0.0048(18) 0.028(2) 0.0086(19) 
C20 0.060(3) 0.034(2) 0.084(4) -0.019(2) 0.043(3) -0.020(2) 
C21 0.038(2) 0.039(2) 0.024(2) 0.0019(17) 0.0113(18) -0.0029(19) 
C22 0.049(3) 0.056(3) 0.031(2) -0.002(2) 0.022(2) -0.007(2) 
C23 0.0195(19) 0.055(3) 0.036(2) -0.008(2) 0.0080(18) 0.001(2) 
C24 0.036(2) 0.048(3) 0.059(3) -0.009(2) 0.017(2) -0.017(2) 
C25 0.0140(16) 0.0268(18) 0.0211(18) -0.0011(15) 0.0087(15) -0.0003(15) 
C26 0.0266(19) 0.0142(16) 0.0218(18) -0.0005(14) 0.0035(16) -0.0001(15) 
C27 0.028(2) 0.0198(17) 0.028(2) 0.0009(15) 0.0112(17) -0.0016(16) 
C28 0.0145(16) 0.0214(17) 0.030(2) -0.0006(15) 0.0076(15) -0.0034(14) 
C29 0.0189(17) 0.0200(17) 0.0169(17) -0.0058(14) 0.0052(15) 0.0031(14) 
C30 0.0210(17) 0.0170(16) 0.0183(17) -0.0027(14) 0.0063(15) -0.0028(14) 
C31 0.0164(17) 0.0232(18) 0.0273(19) 0.0024(15) 0.0065(15) -0.0026(15) 
C32 0.0169(17) 0.0235(18) 0.027(2) -0.0003(16) 0.0009(16) -0.0024(15) 
C33 0.0246(19) 0.0238(18) 0.0180(18) -0.0034(15) 0.0024(15) -0.0024(16) 
C34 0.0207(18) 0.0216(17) 0.0213(18) -0.0017(15) 0.0044(15) -0.0031(15) 
C35 0.0262(19) 0.0185(17) 0.0213(18) -0.0008(14) 0.0025(16) -0.0001(15) 
C36 0.0215(18) 0.0232(18) 0.0223(19) 0.0037(15) -0.0004(16) -0.0032(15) 
C37 0.048(3) 0.025(2) 0.043(3) -0.0096(19) -0.012(2) 0.003(2) 
C38 0.047(3) 0.034(2) 0.070(4) 0.008(2) -0.008(3) -0.008(2) 
C39 0.035(2) 0.024(2) 0.045(3) 0.0026(18) -0.003(2) 0.0073(18) 
C40 0.060(3) 0.027(2) 0.071(4) -0.005(2) -0.004(3) 0.015(2) 
C41 0.067(3) 0.037(2) 0.035(2) -0.003(2) 0.026(2) 0.007(2) 
C42 0.056(3) 0.052(3) 0.069(3) -0.008(3) 0.038(3) -0.003(3) 
C43 0.024(2) 0.0244(19) 0.032(2) 0.0001(17) -0.0035(18) -0.0037(16) 
C44 0.021(2) 0.033(2) 0.053(3) 0.012(2) -0.003(2) -0.0101(18) 
C45 0.025(2) 0.038(2) 0.028(2) 0.0146(17) 0.0043(17) 0.0009(18) 
C46 0.045(3) 0.038(2) 0.043(3) 0.018(2) 0.011(2) 0.007(2) 
C47 0.026(2) 0.040(2) 0.033(2) 0.0071(18) 0.0098(18) 0.0067(18) 
C48 0.028(2) 0.060(3) 0.059(3) 0.020(2) 0.018(2) 0.009(2) 
Cl1 0.0298(5) 0.0390(5) 0.0241(5) -0.0001(4) 0.0007(4) 0.0101(4) 
O1 0.0494(19) 0.0448(18) 0.0439(18) 0.0126(15) 0.0157(16) 0.0092(16) 
O2 0.0255(16) 0.114(3) 0.052(2) 0.0456(19) 0.0104(15) 0.0219(18) 
O3 0.0206(15) 0.0542(19) 0.065(2) 0.0182(17) 0.0042(15) -0.0052(14) 
O4 0.167(5) 0.074(3) 0.039(2) -0.0249(19) -0.009(3) 0.043(3) 
Cl2 0.0258(5) 0.0787(8) 0.0260(5) 0.0001(5) 0.0049(4) -0.0076(5) 
O5 0.0333(16) 0.0588(19) 0.0295(16) 0.0027(14) 0.0031(14) -0.0068(15) 
O6 0.0332(18) 0.100(3) 0.043(2) 0.010(2) 0.0040(16) 0.0081(19) 
O7 0.054(2) 0.119(3) 0.075(3) 0.042(3) -0.005(2) -0.030(2) 
O8 0.063(3) 0.093(3) 0.058(2) -0.019(2) 0.008(2) 0.000(2) 
Cl3 0.0278(5) 0.0304(5) 0.0387(6) -0.0072(4) 0.0036(4) 0.0018(4) 
O9 0.0287(15) 0.0351(16) 0.0505(19) -0.0076(14) 0.0009(14) 0.0003(13) 
O10 0.0484(19) 0.0496(19) 0.0461(19) 0.0021(15) 0.0117(16) 0.0003(16) 
O11 0.0365(18) 0.0483(18) 0.061(2) -0.0170(16) 0.0018(17) -0.0125(15) 
O12 0.056(2) 0.0385(17) 0.068(2) 0.0069(16) 0.0151(18) 0.0218(16) 
Cl4 0.0321(5) 0.0360(5) 0.0452(6) 0.0008(5) 0.0126(5) 0.0006(4) 
O13 0.0463(19) 0.059(2) 0.065(2) 0.0016(18) 0.0142(18) 0.0251(17) 
O14 0.061(2) 0.0458(18) 0.0457(19) -0.0027(15) 0.0173(17) 0.0051(17) 
O15 0.097(3) 0.115(3) 0.063(3) -0.025(2) -0.032(2) 0.063(3) 
O16 0.146(4) 0.068(3) 0.210(5) -0.027(3) 0.105(4) -0.062(3) 
Cl5 0.0499(7) 0.0511(7) 0.0394(6) 0.0131(5) -0.0045(6) -0.0002(6) 
O17 0.067(3) 0.066(2) 0.052(2) 0.0154(18) 0.0131(19) 0.002(2) 
O18 0.089(3) 0.094(3) 0.226(5) 0.088(3) 0.079(4) 0.042(3) 
O19 0.233(6) 0.055(3) 0.229(6) 0.003(3) 0.154(5) 0.011(4) 
O20 0.173(5) 0.445(10) 0.072(4) 0.081(5) -0.033(4) -0.213(5) 
 
_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 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) . ? 
 
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) . . ? 
 
_diffrn_measured_fraction_theta_max    0.964 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.964 
_refine_diff_density_max    5.064 
_refine_diff_density_min   -0.870 
_refine_diff_density_rms    0.121 


#===============================END

data_complex2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C72 H128 Br Cl5 Cu N8 O20' 
_chemical_formula_weight          1746.52 
 
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' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Pna2(1) 
 
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' 
 
_cell_length_a                    17.405(4) 
_cell_length_b                    36.500(9) 
_cell_length_c                    14.163(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      8997(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        polyhedral 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.289 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3700 
_exptl_absorpt_coefficient_mu     0.902 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7863 
_exptl_absorpt_correction_T_max   0.8402 
_exptl_absorpt_process_details    'SADABS (Bruker, 2002)' 
 
_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 Apex CCD'
_diffrn_measurement_method        '\w scan'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             46184 
_diffrn_reflns_av_R_equivalents   0.0438 
_diffrn_reflns_av_sigmaI/netI     0.0697 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -43 
_diffrn_reflns_limit_k_max        42 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.94 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              15557 
_reflns_number_gt                 9293 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART, 1998.'
_computing_cell_refinement        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction         'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material   'SHELXTL-Bruker AXS Inc., 1998'
 
_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  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.1913P)^2^+6.3401P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.019(18) 
_refine_ls_number_reflns          15557 
_refine_ls_number_parameters      922 
_refine_ls_number_restraints      220 
_refine_ls_R_factor_all           0.1462 
_refine_ls_R_factor_gt            0.0915 
_refine_ls_wR_factor_ref          0.3021 
_refine_ls_wR_factor_gt           0.2448 
_refine_ls_goodness_of_fit_ref    1.034 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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_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 0.0384(3) 0.0582(3) 0.0580(4) -0.0008(4) 0.0054(3) 0.0013(3) 
Br1 0.0681(4) 0.1495(7) 0.0598(4) -0.0069(5) -0.0015(4) -0.0186(4) 
N1 0.048(2) 0.055(3) 0.054(3) -0.003(2) -0.006(2) -0.002(2) 
N2 0.040(2) 0.057(3) 0.049(3) 0.002(2) 0.001(2) 0.0004(19) 
N3 0.045(2) 0.059(3) 0.060(3) 0.002(2) 0.000(2) -0.0039(19) 
N4 0.052(2) 0.050(3) 0.076(3) 0.002(2) -0.010(2) -0.004(2) 
N5 0.040(2) 0.053(3) 0.067(3) 0.001(2) 0.012(2) -0.0021(19) 
N6 0.049(2) 0.051(2) 0.051(3) 0.001(2) 0.006(2) -0.002(2) 
N7 0.071(3) 0.071(3) 0.081(4) 0.023(3) 0.014(3) 0.014(3) 
N8 0.078(3) 0.070(3) 0.061(3) 0.008(3) 0.018(3) 0.007(3) 
C1 0.042(3) 0.058(3) 0.065(4) 0.001(3) 0.005(3) 0.000(2) 
C2 0.047(3) 0.063(3) 0.055(3) 0.010(3) -0.003(3) -0.008(3) 
C3 0.051(3) 0.095(5) 0.076(4) -0.002(4) 0.027(3) -0.014(3) 
C4 0.062(3) 0.077(4) 0.046(3) -0.005(3) 0.010(3) 0.006(3) 
C5 0.041(3) 0.054(3) 0.060(4) -0.004(3) -0.001(2) -0.004(2) 
C6 0.047(3) 0.060(3) 0.055(3) -0.003(3) -0.009(3) -0.001(3) 
C7 0.059(3) 0.078(4) 0.072(4) -0.015(3) 0.009(3) -0.010(3) 
C8 0.055(3) 0.077(4) 0.076(4) -0.022(4) 0.006(3) 0.001(3) 
C9 0.052(3) 0.053(3) 0.067(4) -0.004(3) -0.008(3) -0.002(3) 
C10 0.048(3) 0.069(4) 0.050(3) -0.005(3) 0.006(3) -0.002(3) 
C11 0.040(3) 0.064(3) 0.062(4) 0.016(3) -0.008(3) -0.007(2) 
C12 0.066(3) 0.060(3) 0.051(3) 0.005(3) -0.013(3) -0.012(3) 
C13 0.063(4) 0.063(4) 0.068(4) 0.017(3) 0.001(3) 0.002(3) 
C14 0.074(4) 0.077(4) 0.069(4) 0.003(4) 0.004(4) -0.002(3) 
C15 0.141(7) 0.135(7) 0.070(5) 0.022(5) 0.023(5) 0.011(6) 
C16 0.228(12) 0.192(12) 0.114(8) 0.041(8) 0.094(8) 0.017(10) 
C17 0.073(4) 0.065(4) 0.086(5) 0.007(3) 0.006(4) -0.010(3) 
C18 0.083(5) 0.092(5) 0.084(5) 0.007(4) -0.031(4) -0.020(4) 
C19 0.123(7) 0.124(7) 0.106(7) -0.005(6) -0.043(6) -0.003(6) 
C20 0.199(11) 0.160(9) 0.092(8) 0.018(7) -0.018(8) -0.062(9) 
C21 0.048(3) 0.110(5) 0.077(5) 0.010(4) -0.004(3) 0.022(3) 
C22 0.051(4) 0.165(8) 0.088(6) -0.014(6) 0.002(4) -0.006(5) 
C23 0.096(6) 0.176(10) 0.113(8) 0.018(7) 0.021(6) 0.039(6) 
C24 0.221(2) 0.221(2) 0.221(2) -0.0004(14) -0.0001(14) 0.0004(14) 
C25 0.1103(12) 0.1128(13) 0.1149(13) -0.0014(10) -0.0003(10) 0.0032(10) 
C26 0.1103(12) 0.1128(13) 0.1149(13) -0.0014(10) -0.0003(10) 0.0032(10) 
C27 0.1103(12) 0.1128(13) 0.1149(13) -0.0014(10) -0.0003(10) 0.0032(10) 
C28 0.1103(12) 0.1128(13) 0.1149(13) -0.0014(10) -0.0003(10) 0.0032(10) 
C29 0.071(4) 0.059(3) 0.093(5) 0.006(3) -0.014(4) -0.023(3) 
C30 0.088(5) 0.095(5) 0.100(6) 0.018(5) 0.008(5) -0.029(4) 
C31 0.131(7) 0.132(7) 0.170(11) 0.047(7) -0.003(7) -0.070(6) 
C32 0.183(13) 0.206(12) 0.215(14) 0.106(11) 0.056(11) -0.028(11) 
C33 0.084(4) 0.055(3) 0.046(3) -0.007(3) -0.009(3) 0.009(3) 
C34 0.100(5) 0.066(4) 0.075(5) -0.013(3) 0.018(4) 0.009(4) 
C35 0.1517(19) 0.151(2) 0.151(2) -0.0011(14) 0.0014(14) 0.0008(14) 
C36 0.194(2) 0.193(2) 0.194(2) -0.0007(14) 0.0016(14) 0.0006(14) 
C37 0.054(3) 0.065(3) 0.052(3) -0.001(3) -0.003(3) 0.000(3) 
C38 0.067(3) 0.053(3) 0.058(4) 0.002(3) 0.004(3) 0.003(3) 
C39 0.066(4) 0.070(4) 0.076(4) 0.027(3) -0.001(3) 0.009(3) 
C40 0.055(3) 0.074(4) 0.068(4) 0.005(3) 0.010(3) 0.014(3) 
C41 0.054(3) 0.062(3) 0.044(3) 0.008(3) 0.006(3) -0.003(3) 
C42 0.044(3) 0.056(3) 0.056(4) 0.002(3) 0.006(2) 0.002(2) 
C43 0.043(3) 0.096(4) 0.069(4) 0.008(4) 0.001(3) 0.004(3) 
C44 0.046(3) 0.081(4) 0.067(4) 0.009(3) 0.003(3) 0.004(3) 
C45 0.049(3) 0.062(3) 0.068(4) 0.004(3) 0.015(3) -0.004(3) 
C46 0.058(3) 0.055(3) 0.059(4) 0.001(3) 0.005(3) -0.002(3) 
C47 0.085(4) 0.062(4) 0.071(4) 0.009(3) 0.001(4) -0.003(3) 
C48 0.045(3) 0.073(4) 0.074(4) 0.005(3) 0.011(3) -0.003(3) 
C49 0.106(6) 0.127(7) 0.105(6) 0.041(5) 0.042(5) -0.008(5) 
C50 0.106(6) 0.105(6) 0.176(10) 0.050(6) 0.025(7) -0.028(5) 
C51 0.192(2) 0.191(2) 0.192(2) 0.0013(14) 0.0019(14) -0.0009(14) 
C52 0.257(2) 0.257(2) 0.257(2) -0.0001(14) 0.0005(14) -0.0003(14) 
C53 0.1993(11) 0.1995(12) 0.1986(12) -0.0005(8) -0.0005(8) 0.0009(8) 
C54 0.1993(11) 0.1995(12) 0.1986(12) -0.0005(8) -0.0005(8) 0.0009(8) 
C55 0.1993(11) 0.1995(12) 0.1986(12) -0.0005(8) -0.0005(8) 0.0009(8) 
C56 0.1993(11) 0.1995(12) 0.1986(12) -0.0005(8) -0.0005(8) 0.0009(8) 
C57 0.096(5) 0.076(4) 0.104(6) 0.013(4) 0.032(5) 0.024(4) 
C58 0.106(6) 0.112(6) 0.086(6) -0.006(5) -0.007(5) 0.030(5) 
C59 0.093(6) 0.088(5) 0.121(7) -0.019(5) -0.009(5) 0.012(4) 
C60 0.143(7) 0.101(6) 0.117(7) -0.044(6) -0.017(7) 0.032(5) 
C61 0.068(4) 0.119(6) 0.068(4) -0.005(4) 0.000(4) -0.002(4) 
C62 0.1142(19) 0.1161(19) 0.114(2) -0.0005(14) -0.0006(14) 0.0013(14) 
C63 0.1143(19) 0.1165(19) 0.114(2) -0.0004(14) -0.0014(14) -0.0012(14) 
C64 0.118(7) 0.162(9) 0.157(9) -0.062(7) -0.053(7) 0.046(6) 
C65 0.1481(13) 0.1465(13) 0.1469(14) 0.0017(10) 0.0019(10) 0.0000(10) 
C66 0.1481(13) 0.1465(13) 0.1469(14) 0.0017(10) 0.0019(10) 0.0000(10) 
C67 0.1481(13) 0.1465(13) 0.1469(14) 0.0017(10) 0.0019(10) 0.0000(10) 
C68 0.1481(13) 0.1465(13) 0.1469(14) 0.0017(10) 0.0019(10) 0.0000(10) 
C69 0.096(5) 0.080(5) 0.083(5) -0.017(4) -0.001(4) 0.014(4) 
C70 0.088(5) 0.121(7) 0.095(6) 0.004(5) 0.011(5) 0.025(5) 
C71 0.131(7) 0.105(6) 0.210(13) -0.031(7) -0.062(8) 0.059(5) 
C72 0.216(2) 0.216(2) 0.217(2) -0.0003(14) -0.0007(14) 0.0008(14) 
Cl1 0.0943(12) 0.1012(13) 0.1043(16) -0.0105(12) -0.0113(12) 0.0282(11) 
Cl2 0.0756(11) 0.0747(11) 0.147(2) 0.0007(12) 0.0099(12) 0.0020(9) 
Cl3 0.1622(17) 0.0912(11) 0.0652(10) -0.0022(9) 0.0253(13) -0.0559(12) 
Cl4 0.1502(19) 0.0745(11) 0.0672(11) 0.0056(9) -0.0034(12) -0.0008(12) 
Cl5 0.0704(10) 0.1649(19) 0.1150(16) 0.0545(15) 0.0056(12) 0.0404(11) 
O1 0.1660(19) 0.1679(19) 0.170(2) -0.0017(14) -0.0022(14) 0.0031(14) 
O2 0.1963(19) 0.195(2) 0.196(2) -0.0007(14) -0.0003(14) 0.0024(14) 
O3 0.2285(19) 0.230(2) 0.228(2) -0.0014(14) -0.0010(14) 0.0008(14) 
O4 0.2486(19) 0.249(2) 0.248(2) 0.0000(14) 0.0004(14) -0.0017(14) 
O5 0.1531(18) 0.1532(19) 0.156(2) 0.0009(14) -0.0006(14) -0.0033(14) 
O6 0.1585(18) 0.1580(19) 0.160(2) -0.0005(14) 0.0042(14) 0.0003(14) 
O7 0.1754(19) 0.1746(19) 0.178(2) 0.0020(14) -0.0002(14) 0.0019(14) 
O8 0.252(2) 0.253(2) 0.252(2) 0.0003(14) -0.0002(14) -0.0008(14) 
O9 0.1012(17) 0.0993(17) 0.0985(18) 0.0011(13) 0.0030(13) -0.0030(13) 
O10 0.2320(19) 0.231(2) 0.232(2) -0.0004(14) 0.0032(14) 0.0007(14) 
O11 0.1839(19) 0.180(2) 0.182(2) -0.0021(14) 0.0018(14) -0.0027(14) 
O12 0.2162(19) 0.218(2) 0.216(2) -0.0003(14) -0.0001(14) -0.0020(14) 
O13 0.1443(18) 0.1397(19) 0.138(2) 0.0004(14) -0.0022(14) 0.0031(14) 
O14 0.2054(19) 0.202(2) 0.202(2) -0.0009(14) -0.0021(14) 0.0014(14) 
O15 0.1752(19) 0.1711(19) 0.173(2) 0.0021(14) -0.0006(14) -0.0030(14) 
O16 0.268(2) 0.270(2) 0.269(2) 0.0001(14) 0.0006(14) 0.0010(14) 
O17 0.1210(17) 0.1234(18) 0.1238(19) 0.0051(14) -0.0003(14) -0.0010(14) 
O18 0.1760(19) 0.1789(19) 0.177(2) 0.0026(14) -0.0005(14) 0.0023(14) 
O19 0.1653(19) 0.1678(19) 0.166(2) 0.0028(14) 0.0010(14) 0.0031(14) 
O20 0.2005(19) 0.201(2) 0.201(2) 0.0002(14) 0.0004(14) -0.0028(14) 
 
_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 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) . ? 
 
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) . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.855 
_refine_diff_density_min   -1.040 
_refine_diff_density_rms    0.111 

#_eof
#End of Crystallographic Information File