#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/59/1515941.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_1515941
loop_
_publ_author_name
'Yu, Fabiao'
'Zhang, Wenshen'
'Li, Ping'
'Xing, Yanlong'
'Tong, Lili'
'Ma, Jianping'
'Tang, Bo'
_publ_section_title
;
 Cu2+-selective naked-eye and fluorescent probe: its crystal structure and
 application in bioimaging.
;
_journal_issue                   9
_journal_name_full               'The Analyst'
_journal_page_first              1826
_journal_page_last               1833
_journal_paper_doi               10.1039/b823360h
_journal_volume                  134
_journal_year                    2009
_chemical_formula_sum            'C37 H39 Br3 Cl Cu Hg N6 O3'
_chemical_formula_weight         1155.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.939(3)
_cell_angle_beta                 94.128(3)
_cell_angle_gamma                102.065(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5212(16)
_cell_length_b                   11.861(2)
_cell_length_c                   17.621(3)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.703
_cell_measurement_theta_min      2.173
_cell_volume                     1936.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10218
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    7.717
_exptl_absorpt_correction_T_max  0.4578
_exptl_absorpt_correction_T_min  0.2941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.137
_refine_diff_density_min         -3.039
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0671
_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)+(0.1027P)²+15.6734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                4968
_reflns_number_total             7079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823360h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.51284(15) 0.78700(12) 0.50941(8) 0.0221(3) Uani 1 1 d .
Hg1 Hg 0.38811(6) 0.38634(4) 0.92738(3) 0.0349(2) Uani 1 1 d U
Br1 Br 0.65106(14) 0.41697(11) 0.99183(9) 0.0360(3) Uani 1 1 d .
Br2 Br 0.3620(2) 0.42954(19) 0.79123(13) 0.0757(6) Uani 1 1 d U
Br3 Br 0.20774(16) 0.20850(13) 0.95005(10) 0.0467(4) Uani 1 1 d .
C1 C 0.8778(17) 0.3471(13) 0.8339(10) 0.050(4) Uani 1 1 d .
H1A H 0.8136 0.3879 0.8080 0.074 Uiso 1 1 calc R
H1B H 0.8239 0.2911 0.8642 0.074 Uiso 1 1 calc R
H1C H 0.9243 0.3085 0.7971 0.074 Uiso 1 1 calc R
C2 C 0.9875(13) 0.4296(11) 0.8838(8) 0.033(3) Uani 1 1 d .
H2A H 0.9406 0.4593 0.9252 0.039 Uiso 1 1 calc R
H2B H 1.0564 0.3883 0.9061 0.039 Uiso 1 1 calc R
C3 C 1.0189(12) 0.6229(10) 0.8313(6) 0.019(2) Uani 1 1 d .
C4 C 1.1027(12) 0.7099(10) 0.7913(6) 0.020(2) Uani 1 1 d .
C5 C 1.2514(12) 0.6971(10) 0.7724(7) 0.024(3) Uani 1 1 d .
H5A H 1.3032 0.7687 0.7559 0.036 Uiso 1 1 calc R
H5B H 1.2427 0.6373 0.7325 0.036 Uiso 1 1 calc R
H5C H 1.3025 0.6771 0.8170 0.036 Uiso 1 1 calc R
C6 C 1.0508(12) 0.8021(10) 0.7701(7) 0.022(3) Uani 1 1 d .
H6A H 1.1038 0.8543 0.7398 0.026 Uiso 1 1 calc R
C7 C 0.9152(12) 0.8218(9) 0.7931(6) 0.018(2) Uani 1 1 d .
C8 C 0.8410(12) 0.7389(10) 0.8374(7) 0.021(3) Uani 1 1 d .
C9 C 0.8858(12) 0.6385(10) 0.8561(7) 0.020(2) Uani 1 1 d .
H9 H 0.8304 0.5838 0.8839 0.024 Uiso 1 1 calc R
C10 C 0.8510(12) 0.9122(9) 0.7695(7) 0.020(2) Uani 1 1 d .
C11 C 0.9218(11) 0.9948(9) 0.7147(7) 0.020(2) Uani 1 1 d .
C12 C 1.0402(12) 1.0781(10) 0.7426(7) 0.024(3) Uani 1 1 d .
H12 H 1.0724 1.0823 0.7940 0.029 Uiso 1 1 calc R
C13 C 1.1125(12) 1.1564(10) 0.6945(8) 0.029(3) Uani 1 1 d .
H13 H 1.1928 1.2120 0.7138 0.035 Uiso 1 1 calc R
C14 C 1.0662(13) 1.1516(11) 0.6206(8) 0.031(3) Uani 1 1 d .
H14 H 1.1158 1.2034 0.5889 0.037 Uiso 1 1 calc R
C15 C 0.9438(13) 1.0693(10) 0.5901(8) 0.025(3) Uani 1 1 d .
H15 H 0.9107 1.0674 0.5390 0.031 Uiso 1 1 calc R
C16 C 0.8728(11) 0.9901(9) 0.6387(6) 0.016(2) Uani 1 1 d .
C17 C 0.7446(12) 0.9027(9) 0.6033(7) 0.021(3) Uani 1 1 d .
C18 C 0.6250(13) 0.5787(11) 0.6815(7) 0.027(3) Uani 1 1 d .
H18A H 0.7243 0.6181 0.6895 0.040 Uiso 1 1 calc R
H18B H 0.6192 0.4985 0.6674 0.040 Uiso 1 1 calc R
H18C H 0.5788 0.5858 0.7276 0.040 Uiso 1 1 calc R
C19 C 0.5527(13) 0.6304(10) 0.6202(7) 0.024(3) Uani 1 1 d .
C20 C 0.4267(12) 0.5679(10) 0.5722(7) 0.022(3) Uani 1 1 d .
C21 C 0.3602(13) 0.4509(10) 0.5815(7) 0.025(3) Uani 1 1 d .
H21 H 0.3973 0.4132 0.6207 0.030 Uiso 1 1 calc R
C22 C 0.1931(13) 0.4537(11) 0.4837(8) 0.030(3) Uani 1 1 d .
C23 C 0.0660(15) 0.3959(13) 0.4352(9) 0.043(4) Uani 1 1 d .
H23 H 0.0256 0.3183 0.4396 0.052 Uiso 1 1 calc R
C24 C 0.0073(15) 0.4573(14) 0.3832(8) 0.041(4) Uani 1 1 d .
H24 H -0.0737 0.4209 0.3516 0.049 Uiso 1 1 calc R
C25 C 0.0656(15) 0.5722(13) 0.3764(8) 0.039(3) Uani 1 1 d .
H25 H 0.0196 0.6120 0.3418 0.047 Uiso 1 1 calc R
C26 C 0.1857(13) 0.6294(11) 0.4173(8) 0.031(3) Uani 1 1 d .
H26 H 0.2247 0.7060 0.4091 0.037 Uiso 1 1 calc R
C27 C 0.2521(12) 0.5717(9) 0.4729(7) 0.022(3) Uani 1 1 d .
C28 C 0.7244(11) 0.9271(9) 0.8013(6) 0.016(2) Uani 1 1 d .
C29 C 0.6606(12) 0.8449(9) 0.8510(7) 0.019(2) Uani 1 1 d .
C30 C 0.5425(12) 0.8554(10) 0.8875(7) 0.022(3) Uani 1 1 d .
H30 H 0.5037 0.7992 0.9195 0.026 Uiso 1 1 calc R
C31 C 0.4795(11) 0.9498(9) 0.8772(6) 0.015(2) Uani 1 1 d .
C32 C 0.5408(12) 1.0348(10) 0.8267(7) 0.022(3) Uani 1 1 d .
C33 C 0.6564(12) 1.0194(10) 0.7903(7) 0.023(3) Uani 1 1 d .
H33 H 0.6926 1.0731 0.7560 0.028 Uiso 1 1 calc R
C34 C 0.4760(14) 1.1388(11) 0.8148(8) 0.031(3) Uani 1 1 d U
H34A H 0.5253 1.1840 0.7772 0.047 Uiso 1 1 calc R
H34B H 0.4857 1.1850 0.8621 0.047 Uiso 1 1 calc R
H34C H 0.3758 1.1139 0.7976 0.047 Uiso 1 1 calc R
C35 C 0.2951(12) 0.8796(10) 0.9654(7) 0.025(3) Uani 1 1 d .
H35A H 0.3619 0.8798 1.0097 0.030 Uiso 1 1 calc R
H35B H 0.2733 0.8026 0.9402 0.030 Uiso 1 1 calc R
C36 C 0.1581(14) 0.9087(12) 0.9909(8) 0.036(3) Uani 1 1 d .
H36A H 0.1812 0.9787 1.0233 0.053 Uiso 1 1 calc R
H36B H 0.1088 0.8469 1.0186 0.053 Uiso 1 1 calc R
H36C H 0.0971 0.9188 0.9471 0.053 Uiso 1 1 calc R
C37 C 0.2965(18) 0.8969(14) 0.6061(9) 0.047(4) Uani 1 1 d .
H37A H 0.2639 0.8230 0.6260 0.071 Uiso 1 1 calc R
H37B H 0.2189 0.9372 0.6029 0.071 Uiso 1 1 calc R
H37C H 0.3752 0.9413 0.6393 0.071 Uiso 1 1 calc R
Cl1 Cl 0.5019(4) 0.8068(3) 0.38488(18) 0.0370(8) Uani 1 1 d .
N1 N 0.7130(10) 0.8064(8) 0.6384(5) 0.020(2) Uani 1 1 d .
H1 H 0.7594 0.7912 0.6790 0.024 Uiso 1 1 calc R
N2 N 0.5957(10) 0.7350(8) 0.6008(6) 0.022(2) Uani 1 1 d .
N3 N 0.3744(10) 0.6253(8) 0.5172(6) 0.022(2) Uani 1 1 d .
N4 N 0.2485(11) 0.3938(9) 0.5371(6) 0.029(2) Uani 1 1 d .
N5 N 1.0655(11) 0.5269(9) 0.8461(6) 0.029(2) Uani 1 1 d .
H5 H 1.1489 0.5222 0.8321 0.035 Uiso 1 1 calc R
N6 N 0.3634(10) 0.9625(8) 0.9130(6) 0.022(2) Uani 1 1 d .
H6 H 0.3273 1.0219 0.9048 0.027 Uiso 1 1 calc R
O1 O 0.7139(8) 0.7491(7) 0.8631(4) 0.0208(17) Uani 1 1 d .
O2 O 0.6775(8) 0.9213(7) 0.5415(5) 0.0247(19) Uani 1 1 d .
O3 O 0.3426(9) 0.8811(7) 0.5331(5) 0.030(2) Uani 1 1 d .
H3 H 0.2988 0.9120 0.4926 0.036 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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_3
N2 Cu1 O2 78.4(4) .
N2 Cu1 N3 78.4(4) .
O2 Cu1 N3 156.8(4) .
N2 Cu1 O3 112.2(4) .
O2 Cu1 O3 95.2(3) .
N3 Cu1 O3 92.5(3) .
N2 Cu1 Cl1 151.8(3) .
O2 Cu1 Cl1 98.4(3) .
N3 Cu1 Cl1 102.6(3) .
O3 Cu1 Cl1 96.0(3) .
Br2 Hg1 Br3 109.77(7) .
Br2 Hg1 Br1 116.88(6) .
Br3 Hg1 Br1 119.25(5) .
Br2 Hg1 Br1 104.75(6) 2_667
Br3 Hg1 Br1 113.35(5) 2_667
Br1 Hg1 Br1 90.40(4) 2_667
Hg1 Br1 Hg1 89.60(4) 2_667
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
N5 C2 C1 114.8(12) .
N5 C2 H2A 108.6 .
C1 C2 H2A 108.6 .
N5 C2 H2B 108.6 .
C1 C2 H2B 108.6 .
H2A C2 H2B 107.5 .
N5 C3 C9 120.0(11) .
N5 C3 C4 120.4(10) .
C9 C3 C4 119.6(10) .
C6 C4 C3 120.8(10) .
C6 C4 C5 120.6(10) .
C3 C4 C5 118.7(10) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C4 C6 C7 121.7(11) .
C4 C6 H6A 119.2 .
C7 C6 H6A 119.2 .
C8 C7 C10 119.4(10) .
C8 C7 C6 115.8(10) .
C10 C7 C6 124.6(11) .
O1 C8 C9 114.6(10) .
O1 C8 C7 121.0(10) .
C9 C8 C7 124.3(10) .
C8 C9 C3 117.4(11) .
C8 C9 H9 121.3 .
C3 C9 H9 121.3 .
C28 C10 C7 118.6(10) .
C28 C10 C11 121.0(10) .
C7 C10 C11 120.2(10) .
C12 C11 C16 119.5(11) .
C12 C11 C10 117.7(11) .
C16 C11 C10 122.8(10) .
C11 C12 C13 120.6(11) .
C11 C12 H12 119.7 .
C13 C12 H12 119.7 .
C14 C13 C12 120.2(11) .
C14 C13 H13 119.9 .
C12 C13 H13 119.9 .
C13 C14 C15 121.0(12) .
C13 C14 H14 119.5 .
C15 C14 H14 119.5 .
C16 C15 C14 118.5(12) .
C16 C15 H15 120.7 .
C14 C15 H15 120.7 .
C11 C16 C15 120.2(10) .
C11 C16 C17 123.2(10) .
C15 C16 C17 116.6(10) .
O2 C17 N1 124.0(10) .
O2 C17 C16 120.6(10) .
N1 C17 C16 115.4(10) .
C19 C18 H18A 109.5 .
C19 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C19 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N2 C19 C20 112.2(10) .
N2 C19 C18 124.2(11) .
C20 C19 C18 123.6(11) .
N3 C20 C21 120.1(11) .
N3 C20 C19 117.0(10) .
C21 C20 C19 122.9(11) .
N4 C21 C20 122.8(11) .
N4 C21 H21 118.6 .
C20 C21 H21 118.6 .
N4 C22 C27 123.3(11) .
N4 C22 C23 118.8(12) .
C27 C22 C23 118.0(13) .
C24 C23 C22 118.8(14) .
C24 C23 H23 120.6 .
C22 C23 H23 120.6 .
C23 C24 C25 121.1(13) .
C23 C24 H24 119.4 .
C25 C24 H24 119.4 .
C26 C25 C24 123.1(14) .
C26 C25 H25 118.5 .
C24 C25 H25 118.5 .
C25 C26 C27 119.0(13) .
C25 C26 H26 120.5 .
C27 C26 H26 120.5 .
N3 C27 C26 122.1(10) .
N3 C27 C22 118.0(11) .
C26 C27 C22 120.0(11) .
C33 C28 C10 125.6(11) .
C33 C28 C29 115.9(10) .
C10 C28 C29 118.5(10) .
O1 C29 C30 116.5(10) .
O1 C29 C28 120.8(10) .
C30 C29 C28 122.6(10) .
C29 C30 C31 120.3(11) .
C29 C30 H30 119.9 .
C31 C30 H30 119.9 .
N6 C31 C30 121.4(10) .
N6 C31 C32 119.9(10) .
C30 C31 C32 118.7(10) .
C33 C32 C31 118.9(11) .
C33 C32 C34 121.0(11) .
C31 C32 C34 120.1(10) .
C32 C33 C28 123.5(11) .
C32 C33 H33 118.3 .
C28 C33 H33 118.3 .
C32 C34 H34A 109.5 .
C32 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C32 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
N6 C35 C36 111.7(10) .
N6 C35 H35A 109.3 .
C36 C35 H35A 109.3 .
N6 C35 H35B 109.3 .
C36 C35 H35B 109.3 .
H35A C35 H35B 107.9 .
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 .
O3 C37 H37A 109.5 .
O3 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O3 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C17 N1 N2 109.5(9) .
C17 N1 H1 125.2 .
N2 N1 H1 125.2 .
C19 N2 N1 120.8(10) .
C19 N2 Cu1 121.0(8) .
N1 N2 Cu1 117.6(7) .
C20 N3 C27 119.0(10) .
C20 N3 Cu1 110.4(7) .
C27 N3 Cu1 130.4(8) .
C21 N4 C22 116.6(10) .
C3 N5 C2 125.7(10) .
C3 N5 H5 117.2 .
C2 N5 H5 117.2 .
C31 N6 C35 123.0(10) .
C31 N6 H6 118.5 .
C35 N6 H6 118.5 .
C8 O1 C29 120.5(9) .
C17 O2 Cu1 110.4(7) .
C37 O3 Cu1 123.5(8) .
C37 O3 H3 118.2 .
Cu1 O3 H3 118.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.928(10) .
Cu1 O2 2.013(8) .
Cu1 N3 2.105(9) .
Cu1 O3 2.203(8) .
Cu1 Cl1 2.216(3) .
Hg1 Br2 2.485(2) .
Hg1 Br3 2.4959(16) .
Hg1 Br1 2.6188(15) .
Hg1 Br1 2.7764(15) 2_667
Br1 Hg1 2.7764(15) 2_667
C1 C2 1.47(2) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N5 1.455(15) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N5 1.337(15) .
C3 C9 1.414(16) .
C3 C4 1.418(16) .
C4 C6 1.350(16) .
C4 C5 1.514(15) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.441(15) .
C6 H6A 0.9300 .
C7 C8 1.394(16) .
C7 C10 1.408(15) .
C8 O1 1.349(13) .
C8 C9 1.393(16) .
C9 H9 0.9300 .
C10 C28 1.405(15) .
C10 C11 1.504(16) .
C11 C12 1.376(16) .
C11 C16 1.382(16) .
C12 C13 1.398(17) .
C12 H12 0.9300 .
C13 C14 1.339(19) .
C13 H13 0.9300 .
C14 C15 1.407(17) .
C14 H14 0.9300 .
C15 C16 1.404(15) .
C15 H15 0.9300 .
C16 C17 1.499(15) .
C17 O2 1.275(14) .
C17 N1 1.316(14) .
C18 C19 1.467(17) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N2 1.294(15) .
C19 C20 1.457(16) .
C20 N3 1.338(15) .
C20 C21 1.423(16) .
C21 N4 1.314(16) .
C21 H21 0.9300 .
C22 N4 1.350(17) .
C22 C27 1.422(16) .
C22 C23 1.452(18) .
C23 C24 1.36(2) .
C23 H23 0.9300 .
C24 C25 1.37(2) .
C24 H24 0.9300 .
C25 C26 1.339(18) .
C25 H25 0.9300 .
C26 C27 1.410(18) .
C26 H26 0.9300 .
C27 N3 1.371(15) .
C28 C33 1.399(16) .
C28 C29 1.415(16) .
C29 O1 1.358(13) .
C29 C30 1.360(16) .
C30 C31 1.390(16) .
C30 H30 0.9300 .
C31 N6 1.342(14) .
C31 C32 1.439(16) .
C32 C33 1.353(16) .
C32 C34 1.507(16) .
C33 H33 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N6 1.468(14) .
C35 C36 1.510(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 O3 1.405(17) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
N1 N2 1.359(13) .
N1 H1 0.8600 .
N5 H5 0.8600 .
N6 H6 0.8600 .
O3 H3 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.93 2.07 2.780(11) 132.2 2_676
N5 H5 Br2 0.86 2.63 3.446(11) 159.5 1_655
N6 H6 Br3 0.86 2.80 3.590(10) 153.7 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Br2 Hg1 Br1 Hg1 106.79(7) . 2_667
Br3 Hg1 Br1 Hg1 -117.27(6) . 2_667
Br1 Hg1 Br1 Hg1 0.0 2_667 2_667
N5 C3 C4 C6 173.9(11) . .
C9 C3 C4 C6 -6.5(17) . .
N5 C3 C4 C5 -5.7(17) . .
C9 C3 C4 C5 173.8(11) . .
C3 C4 C6 C7 6.0(18) . .
C5 C4 C6 C7 -174.4(11) . .
C4 C6 C7 C8 -1.0(17) . .
C4 C6 C7 C10 -176.2(11) . .
C10 C7 C8 O1 -5.4(16) . .
C6 C7 C8 O1 179.1(10) . .
C10 C7 C8 C9 171.9(11) . .
C6 C7 C8 C9 -3.6(17) . .
O1 C8 C9 C3 -179.6(10) . .
C7 C8 C9 C3 3.0(17) . .
N5 C3 C9 C8 -178.4(11) . .
C4 C3 C9 C8 2.1(16) . .
C8 C7 C10 C28 10.2(16) . .
C6 C7 C10 C28 -174.8(11) . .
C8 C7 C10 C11 -173.2(10) . .
C6 C7 C10 C11 1.8(17) . .
C28 C10 C11 C12 100.7(13) . .
C7 C10 C11 C12 -75.8(14) . .
C28 C10 C11 C16 -79.2(14) . .
C7 C10 C11 C16 104.3(13) . .
C16 C11 C12 C13 -1.1(17) . .
C10 C11 C12 C13 179.0(10) . .
C11 C12 C13 C14 0.5(19) . .
C12 C13 C14 C15 0.8(19) . .
C13 C14 C15 C16 -1.5(19) . .
C12 C11 C16 C15 0.4(16) . .
C10 C11 C16 C15 -179.7(10) . .
C12 C11 C16 C17 -179.8(10) . .
C10 C11 C16 C17 0.1(16) . .
C14 C15 C16 C11 0.9(17) . .
C14 C15 C16 C17 -178.9(10) . .
C11 C16 C17 O2 158.8(11) . .
C15 C16 C17 O2 -21.4(16) . .
C11 C16 C17 N1 -24.3(16) . .
C15 C16 C17 N1 155.5(10) . .
N2 C19 C20 N3 -0.5(15) . .
C18 C19 C20 N3 -178.3(11) . .
N2 C19 C20 C21 179.2(11) . .
C18 C19 C20 C21 1.4(18) . .
N3 C20 C21 N4 1.2(18) . .
C19 C20 C21 N4 -178.4(11) . .
N4 C22 C23 C24 177.9(12) . .
C27 C22 C23 C24 -1.6(19) . .
C22 C23 C24 C25 0(2) . .
C23 C24 C25 C26 3(2) . .
C24 C25 C26 C27 -3(2) . .
C25 C26 C27 N3 -179.4(12) . .
C25 C26 C27 C22 1.3(19) . .
N4 C22 C27 N3 2.4(18) . .
C23 C22 C27 N3 -178.1(11) . .
N4 C22 C27 C26 -178.3(12) . .
C23 C22 C27 C26 1.2(18) . .
C7 C10 C28 C33 172.8(11) . .
C11 C10 C28 C33 -3.8(18) . .
C7 C10 C28 C29 -5.1(16) . .
C11 C10 C28 C29 178.3(10) . .
C33 C28 C29 O1 177.0(10) . .
C10 C28 C29 O1 -4.9(16) . .
C33 C28 C29 C30 -1.6(16) . .
C10 C28 C29 C30 176.5(11) . .
O1 C29 C30 C31 -178.9(10) . .
C28 C29 C30 C31 -0.2(17) . .
C29 C30 C31 N6 -179.6(11) . .
C29 C30 C31 C32 0.7(16) . .
N6 C31 C32 C33 -178.9(11) . .
C30 C31 C32 C33 0.7(16) . .
N6 C31 C32 C34 0.9(16) . .
C30 C31 C32 C34 -179.4(11) . .
C31 C32 C33 C28 -2.8(18) . .
C34 C32 C33 C28 177.4(11) . .
C10 C28 C33 C32 -174.8(11) . .
C29 C28 C33 C32 3.1(17) . .
O2 C17 N1 N2 -3.0(16) . .
C16 C17 N1 N2 -179.9(9) . .
C20 C19 N2 N1 -179.2(10) . .
C18 C19 N2 N1 -1.4(18) . .
C20 C19 N2 Cu1 -8.0(14) . .
C18 C19 N2 Cu1 169.8(9) . .
C17 N1 N2 C19 173.1(11) . .
C17 N1 N2 Cu1 1.6(12) . .
O2 Cu1 N2 C19 -171.7(10) . .
N3 Cu1 N2 C19 9.4(9) . .
O3 Cu1 N2 C19 97.3(9) . .
Cl1 Cu1 N2 C19 -85.6(11) . .
O2 Cu1 N2 N1 -0.2(8) . .
N3 Cu1 N2 N1 -179.1(9) . .
O3 Cu1 N2 N1 -91.2(8) . .
Cl1 Cu1 N2 N1 85.9(10) . .
C21 C20 N3 C27 3.3(16) . .
C19 C20 N3 C27 -177.0(10) . .
C21 C20 N3 Cu1 -172.4(8) . .
C19 C20 N3 Cu1 7.3(13) . .
C26 C27 N3 C20 175.8(11) . .
C22 C27 N3 C20 -4.9(16) . .
C26 C27 N3 Cu1 -9.5(17) . .
C22 C27 N3 Cu1 169.7(8) . .
N2 Cu1 N3 C20 -8.6(8) . .
O2 Cu1 N3 C20 -11.4(14) . .
O3 Cu1 N3 C20 -120.7(8) . .
Cl1 Cu1 N3 C20 142.6(7) . .
N2 Cu1 N3 C27 176.4(11) . .
O2 Cu1 N3 C27 173.6(9) . .
O3 Cu1 N3 C27 64.3(10) . .
Cl1 Cu1 N3 C27 -32.4(10) . .
C20 C21 N4 C22 -3.7(17) . .
C27 C22 N4 C21 1.9(18) . .
C23 C22 N4 C21 -177.5(12) . .
C9 C3 N5 C2 3.0(19) . .
C4 C3 N5 C2 -177.4(12) . .
C1 C2 N5 C3 81.7(17) . .
C30 C31 N6 C35 0.5(17) . .
C32 C31 N6 C35 -179.9(10) . .
C36 C35 N6 C31 -174.1(11) . .
C9 C8 O1 C29 177.7(10) . .
C7 C8 O1 C29 -4.8(16) . .
C30 C29 O1 C8 -171.3(10) . .
C28 C29 O1 C8 10.1(15) . .
N1 C17 O2 Cu1 2.9(14) . .
C16 C17 O2 Cu1 179.5(8) . .
N2 Cu1 O2 C17 -1.3(8) . .
N3 Cu1 O2 C17 1.5(14) . .
O3 Cu1 O2 C17 110.3(8) . .
Cl1 Cu1 O2 C17 -152.8(7) . .
N2 Cu1 O3 C37 -2.4(11) . .
O2 Cu1 O3 C37 -82.0(10) . .
N3 Cu1 O3 C37 76.1(11) . .
Cl1 Cu1 O3 C37 179.0(10) . .
