#------------------------------------------------------------------------------
#$Date: 2018-03-15 17:33:54 +0100 (jue 15 de mar de 2018) $
#$Revision: 206958 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001158.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_7001158
loop_
_publ_author_name
'Lu, Zhengliang'
'Ladrak, Tim'
'Roubeau, Olivier'
'van der Toorn, John'
'Teat, Simon J.'
'Massera, Chiara'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 Selective, catalytic aerobic oxidation of alcohols using CuBr2 and
 bifunctional triazine-based ligands containing both a bipyridine and a
 TEMPO group
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3559
_journal_page_last               3570
_journal_paper_doi               10.1039/b820554j
_journal_year                    2009
_chemical_formula_sum            'C36 H39 Br2 Cu N8 O2'
_chemical_formula_weight         839.11
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.255(2)
_cell_angle_beta                 95.249(2)
_cell_angle_gamma                113.578(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7023(11)
_cell_length_b                   10.1421(11)
_cell_length_c                   20.239(2)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.44
_cell_volume                     1781.9(3)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37239
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v. 2007/3 Bruker AXS Madison WI USA'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         10609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0368
_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)+(0.0416P)²+0.4725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                8690
_reflns_number_total             10609
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b820554j.txt
_cod_data_source_block           zl56
_cod_depositor_comments
;

2018-03-14
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001158
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.59895(4) 0.84892(3) 0.161076(15) 0.02793(7) Uani 1 1 d . . .
Cu1 Cu 0.54211(4) 0.71925(4) 0.047229(17) 0.02212(7) Uani 1 1 d . . .
O1 O 0.0913(2) 0.3901(2) 0.12322(9) 0.0225(4) Uani 1 1 d . . .
N1 N -0.0735(3) 0.4601(3) 0.17666(11) 0.0215(5) Uani 1 1 d . . .
C1 C -0.1562(3) 0.4397(3) 0.22831(13) 0.0207(5) Uani 1 1 d . . .
Br2 Br 0.70310(4) 0.60003(4) 0.062923(16) 0.03024(7) Uani 1 1 d . . .
N2 N 0.0109(3) 0.2840(2) 0.20984(11) 0.0197(4) Uani 1 1 d . . .
O2 O -0.5086(3) 0.7035(3) 0.43509(12) 0.0399(6) Uani 1 1 d . . .
C2 C 0.0042(3) 0.3794(3) 0.17225(13) 0.0197(5) Uani 1 1 d . . .
N3 N -0.1592(3) 0.3504(3) 0.27149(11) 0.0213(4) Uani 1 1 d . . .
C3 C -0.0746(3) 0.2754(3) 0.25957(13) 0.0191(5) Uani 1 1 d . . .
N4 N -0.0737(3) 0.1839(3) 0.30294(11) 0.0211(4) Uani 1 1 d . . .
N5 N 0.3541(3) 0.7518(2) 0.02182(11) 0.0200(4) Uani 1 1 d . . .
N6 N 0.5793(3) 0.7648(3) -0.04445(12) 0.0228(4) Uani 1 1 d . . .
C4 C 0.0033(3) 0.0888(3) 0.29645(14) 0.0214(5) Uani 1 1 d . . .
N7 N -0.2414(3) 0.5160(3) 0.23459(12) 0.0252(5) Uani 1 1 d . . .
H7N H -0.238(4) 0.566(4) 0.2082(19) 0.034(10) Uiso 1 1 d . . .
C5 C 0.0898(4) 0.0836(3) 0.35376(16) 0.0298(6) Uani 1 1 d . . .
H5A H 0.1010 0.1457 0.3957 0.036 Uiso 1 1 calc R . .
N8 N -0.4440(3) 0.6656(3) 0.38818(12) 0.0260(5) Uani 1 1 d . . .
C6 C 0.1602(4) -0.0123(4) 0.35003(18) 0.0385(8) Uani 1 1 d . . .
H6A H 0.2192 -0.0154 0.3894 0.046 Uiso 1 1 calc R . .
C7 C 0.1447(4) -0.1027(4) 0.28955(18) 0.0394(8) Uani 1 1 d . . .
H7A H 0.1941 -0.1669 0.2868 0.047 Uiso 1 1 calc R . .
C10 C -0.1604(3) 0.1767(3) 0.35794(14) 0.0234(6) Uani 1 1 d . . .
C8 C 0.0563(4) -0.0990(4) 0.23269(17) 0.0337(7) Uani 1 1 d . . .
H8A H 0.0433 -0.1628 0.1911 0.040 Uiso 1 1 calc R . .
C9 C -0.0135(3) -0.0030(3) 0.23573(15) 0.0270(6) Uani 1 1 d . . .
H9A H -0.0726 -0.0003 0.1963 0.032 Uiso 1 1 calc R . .
C11 C -0.0995(4) 0.2793(4) 0.41732(16) 0.0350(7) Uani 1 1 d . . .
H11A H -0.0005 0.3563 0.4222 0.042 Uiso 1 1 calc R . .
C12 C -0.1830(5) 0.2700(5) 0.47007(18) 0.0479(10) Uani 1 1 d . . .
H12A H -0.1410 0.3406 0.5111 0.058 Uiso 1 1 calc R . .
C13 C -0.3276(5) 0.1580(4) 0.4628(2) 0.0477(10) Uani 1 1 d . . .
H13A H -0.3848 0.1519 0.4988 0.057 Uiso 1 1 calc R . .
C14 C -0.3890(5) 0.0543(4) 0.4027(2) 0.0467(9) Uani 1 1 d . . .
H14A H -0.4882 -0.0224 0.3975 0.056 Uiso 1 1 calc R . .
C15 C -0.3047(4) 0.0634(4) 0.35022(17) 0.0330(7) Uani 1 1 d . . .
H15A H -0.3457 -0.0075 0.3093 0.040 Uiso 1 1 calc R . .
C16 C 0.0954(3) 0.4921(3) 0.07973(13) 0.0222(5) Uani 1 1 d . . .
H16A H -0.0052 0.4957 0.0726 0.027 Uiso 1 1 calc R . .
H16B H 0.1170 0.4582 0.0351 0.027 Uiso 1 1 calc R . .
C17 C 0.2174(3) 0.6446(3) 0.11088(14) 0.0245(5) Uani 1 1 d . . .
H17A H 0.1852 0.6881 0.1502 0.029 Uiso 1 1 calc R . .
H17B H 0.3140 0.6388 0.1268 0.029 Uiso 1 1 calc R . .
C18 C 0.2408(3) 0.7388(3) 0.05802(14) 0.0219(5) Uani 1 1 d . . .
C19 C 0.1388(3) 0.7996(3) 0.04279(15) 0.0260(6) Uani 1 1 d . . .
H19A H 0.0623 0.7938 0.0698 0.031 Uiso 1 1 calc R . .
C20 C 0.1499(3) 0.8689(3) -0.01213(15) 0.0246(5) Uani 1 1 d . . .
H20A H 0.0818 0.9118 -0.0226 0.029 Uiso 1 1 calc R . .
C21 C 0.2605(3) 0.8749(3) -0.05142(14) 0.0237(5) Uani 1 1 d . . .
H21A H 0.2677 0.9194 -0.0899 0.028 Uiso 1 1 calc R . .
C22 C 0.3616(3) 0.8144(3) -0.03359(13) 0.0204(5) Uani 1 1 d . . .
C23 C 0.4810(3) 0.8116(3) -0.07329(13) 0.0209(5) Uani 1 1 d . . .
C24 C 0.4908(4) 0.8506(3) -0.13635(15) 0.0276(6) Uani 1 1 d . . .
H24A H 0.4187 0.8806 -0.1565 0.033 Uiso 1 1 calc R . .
C25 C 0.6087(4) 0.8446(3) -0.16946(15) 0.0300(6) Uani 1 1 d . . .
H25A H 0.6190 0.8724 -0.2122 0.036 Uiso 1 1 calc R . .
C26 C 0.7102(4) 0.7980(3) -0.13966(15) 0.0300(6) Uani 1 1 d . . .
H26A H 0.7914 0.7936 -0.1614 0.036 Uiso 1 1 calc R . .
C27 C 0.6915(3) 0.7577(3) -0.07733(15) 0.0271(6) Uani 1 1 d . . .
H27A H 0.7601 0.7238 -0.0571 0.032 Uiso 1 1 calc R . .
C29 C -0.3205(3) 0.5269(3) 0.29144(14) 0.0223(5) Uani 1 1 d . . .
H29A H -0.3555 0.4329 0.3085 0.027 Uiso 1 1 calc R . .
C30 C -0.2152(3) 0.6533(3) 0.34822(15) 0.0256(6) Uani 1 1 d . . .
H30A H -0.1801 0.7453 0.3304 0.031 Uiso 1 1 calc R . .
H30B H -0.1243 0.6363 0.3625 0.031 Uiso 1 1 calc R . .
C31 C -0.2889(3) 0.6734(4) 0.41019(14) 0.0272(6) Uani 1 1 d . . .
C32 C -0.5489(3) 0.5674(3) 0.32491(14) 0.0244(5) Uani 1 1 d . . .
C33 C -0.4568(3) 0.5565(3) 0.26873(13) 0.0220(5) Uani 1 1 d . . .
H33A H -0.5243 0.4768 0.2307 0.026 Uiso 1 1 calc R . .
H33B H -0.4208 0.6495 0.2518 0.026 Uiso 1 1 calc R . .
C34 C -0.6550(4) 0.6371(4) 0.30373(17) 0.0328(7) Uani 1 1 d . . .
H34A H -0.5948 0.7334 0.2936 0.049 Uiso 1 1 calc R . .
H34B H -0.7104 0.6489 0.3407 0.049 Uiso 1 1 calc R . .
H34C H -0.7279 0.5738 0.2634 0.049 Uiso 1 1 calc R . .
C35 C -0.6440(4) 0.4162(4) 0.34039(18) 0.0344(7) Uani 1 1 d . . .
H35A H -0.7015 0.4275 0.3765 0.052 Uiso 1 1 calc R . .
H35B H -0.5762 0.3720 0.3550 0.052 Uiso 1 1 calc R . .
H35C H -0.7151 0.3527 0.2996 0.052 Uiso 1 1 calc R . .
C36 C -0.3048(4) 0.5541(4) 0.45207(16) 0.0375(8) Uani 1 1 d . . .
H36A H -0.3533 0.5693 0.4911 0.056 Uiso 1 1 calc R . .
H36B H -0.2035 0.5601 0.4679 0.056 Uiso 1 1 calc R . .
H36C H -0.3675 0.4572 0.4238 0.056 Uiso 1 1 calc R . .
C37 C -0.1935(4) 0.8240(4) 0.45449(17) 0.0403(8) Uani 1 1 d . . .
H37A H -0.1841 0.9001 0.4281 0.060 Uiso 1 1 calc R . .
H37B H -0.0919 0.8312 0.4706 0.060 Uiso 1 1 calc R . .
H37C H -0.2431 0.8378 0.4933 0.060 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 -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0042 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cu Cu 0.1330 1.4803
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Br Br -0.8064 2.7887
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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 N5 81.93(9) . . ?
N6 Cu1 Br2 99.59(7) . . ?
N5 Cu1 Br2 160.89(7) . . ?
N6 Cu1 Br1 138.00(7) . . ?
N5 Cu1 Br1 95.65(6) . . ?
Br2 Cu1 Br1 95.713(17) . . ?
C2 O1 C16 117.5(2) . . ?
C2 N1 C1 112.5(2) . . ?
N3 C1 N7 118.9(2) . . ?
N3 C1 N1 125.5(2) . . ?
N7 C1 N1 115.6(2) . . ?
C2 N2 C3 112.2(2) . . ?
N1 C2 N2 129.4(2) . . ?
N1 C2 O1 118.3(2) . . ?
N2 C2 O1 112.3(2) . . ?
C3 N3 C1 114.3(2) . . ?
N3 C3 N2 126.1(2) . . ?
N3 C3 N4 116.1(2) . . ?
N2 C3 N4 117.7(2) . . ?
C3 N4 C4 124.4(2) . . ?
C3 N4 C10 118.7(2) . . ?
C4 N4 C10 116.9(2) . . ?
C18 N5 C22 119.6(2) . . ?
C18 N5 Cu1 127.61(18) . . ?
C22 N5 Cu1 111.97(17) . . ?
C27 N6 C23 118.9(2) . . ?
C27 N6 Cu1 127.28(19) . . ?
C23 N6 Cu1 113.75(17) . . ?
C9 C4 C5 119.5(3) . . ?
C9 C4 N4 121.8(2) . . ?
C5 C4 N4 118.6(3) . . ?
C1 N7 C29 124.5(2) . . ?
C1 N7 H7N 117(3) . . ?
C29 N7 H7N 118(3) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
O2 N8 C31 116.1(2) . . ?
O2 N8 C32 115.7(2) . . ?
C31 N8 C32 123.9(2) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C11 C10 C15 120.6(3) . . ?
C11 C10 N4 120.5(3) . . ?
C15 C10 N4 118.9(3) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C4 C9 C8 119.8(3) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C10 C15 C14 119.7(3) . . ?
C10 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
O1 C16 C17 110.6(2) . . ?
O1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 108.6(2) . . ?
C18 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
N5 C18 C19 120.8(2) . . ?
N5 C18 C17 118.5(2) . . ?
C19 C18 C17 120.4(2) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N5 C22 C21 121.4(2) . . ?
N5 C22 C23 115.6(2) . . ?
C21 C22 C23 123.1(2) . . ?
N6 C23 C24 121.9(2) . . ?
N6 C23 C22 114.9(2) . . ?
C24 C23 C22 123.3(2) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 118.7(3) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
N6 C27 C26 122.3(3) . . ?
N6 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
N7 C29 C33 109.5(2) . . ?
N7 C29 C30 110.4(2) . . ?
C33 C29 C30 108.2(2) . . ?
N7 C29 H29A 109.6 . . ?
C33 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C29 C30 C31 114.1(2) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N8 C31 C37 107.8(2) . . ?
N8 C31 C30 109.7(2) . . ?
C37 C31 C30 109.8(3) . . ?
N8 C31 C36 108.7(3) . . ?
C37 C31 C36 109.4(3) . . ?
C30 C31 C36 111.4(2) . . ?
N8 C32 C33 110.0(2) . . ?
N8 C32 C34 107.2(2) . . ?
C33 C32 C34 109.3(2) . . ?
N8 C32 C35 109.2(2) . . ?
C33 C32 C35 111.8(2) . . ?
C34 C32 C35 109.2(2) . . ?
C29 C33 C32 113.3(2) . . ?
C29 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C29 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Br1 Cu1 2.3791(5) . ?
Cu1 N6 2.005(2) . ?
Cu1 N5 2.015(2) . ?
Cu1 Br2 2.3521(5) . ?
O1 C2 1.350(3) . ?
O1 C16 1.443(3) . ?
N1 C2 1.316(3) . ?
N1 C1 1.365(3) . ?
C1 N3 1.340(3) . ?
C1 N7 1.342(3) . ?
N2 C2 1.331(3) . ?
N2 C3 1.352(3) . ?
O2 N8 1.280(3) . ?
N3 C3 1.339(3) . ?
C3 N4 1.368(3) . ?
N4 C4 1.437(3) . ?
N4 C10 1.448(3) . ?
N5 C18 1.350(3) . ?
N5 C22 1.359(3) . ?
N6 C27 1.347(4) . ?
N6 C23 1.348(3) . ?
C4 C9 1.384(4) . ?
C4 C5 1.388(4) . ?
N7 C29 1.455(3) . ?
N7 H7N 0.79(4) . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9500 . ?
N8 C31 1.497(4) . ?
N8 C32 1.501(4) . ?
C6 C7 1.376(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9500 . ?
C10 C11 1.377(4) . ?
C10 C15 1.388(4) . ?
C8 C9 1.388(4) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.520(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.393(4) . ?
C19 C20 1.388(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.477(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.394(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 C33 1.516(4) . ?
C29 C30 1.524(4) . ?
C29 H29A 1.0000 . ?
C30 C31 1.528(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C37 1.522(5) . ?
C31 C36 1.541(4) . ?
C32 C33 1.527(4) . ?
C32 C34 1.527(4) . ?
C32 C35 1.536(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
