#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001157.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_7001157
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            'C78 H88 Br4 Cu2 N18 O4'
_chemical_formula_weight         1788.38
_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                69.404(2)
_cell_angle_beta                 71.830(2)
_cell_angle_gamma                75.030(3)
_cell_formula_units_Z            1
_cell_length_a                   10.2403(4)
_cell_length_b                   13.9158(5)
_cell_length_c                   16.3583(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.92
_cell_measurement_theta_min      2.59
_cell_volume                     2044.14(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28135
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         34.34
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.627
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0627
_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)+(0.1187P)²+1.0151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                10202
_reflns_number_total             12116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820554j.txt
_cod_data_source_block           zl52
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2044.14(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001157
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
Cu1 Cu 0.29685(4) 0.81565(2) 0.44932(2) 0.02668(10) Uani 1 1 d . . .
Br1 Br 0.12074(4) 0.70212(2) 0.47206(3) 0.04541(12) Uani 1 1 d . . .
Br2 Br 0.45578(6) 0.67564(3) 0.51892(3) 0.0726(2) Uani 1 1 d . . .
N1 N 0.4350(2) 0.82587(16) 0.31929(14) 0.0205(4) Uani 1 1 d . . .
C2 C 0.4839(2) 0.91517(18) 0.27411(16) 0.0203(4) Uani 1 1 d . . .
N3 N 0.5582(2) 0.94268(16) 0.18990(14) 0.0222(4) Uani 1 1 d . . .
C4 C 0.5931(2) 0.86637(19) 0.15030(16) 0.0211(4) Uani 1 1 d . . .
N5 N 0.5544(2) 0.77287(16) 0.18621(14) 0.0224(4) Uani 1 1 d . . .
C6 C 0.4732(3) 0.75646(19) 0.27064(16) 0.0213(4) Uani 1 1 d . . .
O7 O 0.45062(18) 0.98033(14) 0.32380(12) 0.0220(3) Uani 1 1 d . . .
C8 C 0.4808(3) 1.08526(19) 0.27948(17) 0.0236(4) Uani 1 1 d . . .
H8A H 0.4221 1.1309 0.3166 0.028 Uiso 1 1 calc R . .
H8B H 0.4563 1.1119 0.2206 0.028 Uiso 1 1 calc R . .
C9 C 0.6331(3) 1.0902(2) 0.26470(17) 0.0257(5) Uani 1 1 d . . .
H9A H 0.6909 1.0480 0.2244 0.031 Uiso 1 1 calc R . .
H9B H 0.6479 1.1632 0.2339 0.031 Uiso 1 1 calc R . .
C10 C 0.6821(3) 1.0519(2) 0.35003(16) 0.0229(4) Uani 1 1 d . . .
C11 C 0.6681(3) 1.1195(2) 0.39909(16) 0.0229(4) Uani 1 1 d . . .
H11A H 0.6194 1.1883 0.3803 0.027 Uiso 1 1 calc R . .
N12 N 0.7196(2) 1.09263(16) 0.47131(14) 0.0207(4) Uani 1 1 d . . .
C13 C 0.7878(2) 0.99461(18) 0.49913(16) 0.0205(4) Uani 1 1 d . . .
C14 C 0.8014(3) 0.9204(2) 0.45671(18) 0.0272(5) Uani 1 1 d . . .
H14A H 0.8467 0.8511 0.4785 0.033 Uiso 1 1 calc R . .
C15 C 0.7471(3) 0.9498(2) 0.38166(19) 0.0287(5) Uani 1 1 d . . .
H15A H 0.7544 0.9002 0.3520 0.034 Uiso 1 1 calc R . .
C16 C 0.8479(2) 0.97356(19) 0.57621(16) 0.0210(4) Uani 1 1 d . . .
N17 N 0.8267(2) 1.05574(16) 0.60701(14) 0.0216(4) Uani 1 1 d . . .
C18 C 0.8745(3) 1.0440(2) 0.67814(17) 0.0252(5) Uani 1 1 d . . .
H18A H 0.8602 1.1027 0.6987 0.030 Uiso 1 1 calc R . .
C19 C 0.9441(3) 0.9497(2) 0.72315(17) 0.0260(5) Uani 1 1 d . . .
C20 C 0.9675(3) 0.8659(2) 0.68974(18) 0.0281(5) Uani 1 1 d . . .
H20A H 1.0161 0.8005 0.7179 0.034 Uiso 1 1 calc R . .
C21 C 0.9203(3) 0.8772(2) 0.61573(17) 0.0251(5) Uani 1 1 d . . .
H21A H 0.9371 0.8205 0.5923 0.030 Uiso 1 1 calc R . .
C22 C 0.9920(3) 0.9393(3) 0.80438(19) 0.0345(6) Uani 1 1 d . . .
H22A H 1.0378 0.8675 0.8271 0.052 Uiso 1 1 calc R . .
H22B H 0.9115 0.9565 0.8514 0.052 Uiso 1 1 calc R . .
H22C H 1.0580 0.9870 0.7876 0.052 Uiso 1 1 calc R . .
N23 N 0.4225(2) 0.66773(17) 0.30935(15) 0.0254(4) Uani 1 1 d . . .
H23A H 0.3792 0.6525 0.3669 0.030 Uiso 1 1 calc R . .
C24 C 0.4356(3) 0.59443(19) 0.26024(17) 0.0249(5) Uani 1 1 d . . .
H24 H 0.4138 0.6342 0.2006 0.030 Uiso 1 1 calc R . .
C25 C 0.3300(3) 0.5217(2) 0.3146(2) 0.0280(5) Uani 1 1 d . . .
H25A H 0.2361 0.5638 0.3269 0.034 Uiso 1 1 calc R . .
H25B H 0.3527 0.4814 0.3732 0.034 Uiso 1 1 calc R . .
C26 C 0.3270(3) 0.4460(2) 0.2668(2) 0.0338(6) Uani 1 1 d . . .
N27 N 0.4716(3) 0.39934(18) 0.22850(18) 0.0343(5) Uani 1 1 d . . .
O28 O 0.4813(3) 0.32301(19) 0.1987(2) 0.0520(7) Uani 1 1 d . . .
C29 C 0.5924(4) 0.4560(2) 0.1902(3) 0.0447(8) Uani 1 1 d . . .
C30 C 0.5795(3) 0.5293(2) 0.2451(2) 0.0357(6) Uani 1 1 d . . .
H30A H 0.5997 0.4875 0.3041 0.043 Uiso 1 1 calc R . .
H30B H 0.6497 0.5761 0.2129 0.043 Uiso 1 1 calc R . .
C31 C 0.2514(6) 0.5012(3) 0.1904(3) 0.0608(12) Uani 1 1 d . . .
H31A H 0.2991 0.5581 0.1467 0.091 Uiso 1 1 calc R . .
H31B H 0.1548 0.5294 0.2155 0.091 Uiso 1 1 calc R . .
H31C H 0.2522 0.4512 0.1603 0.091 Uiso 1 1 calc R . .
C32 C 0.2545(4) 0.3565(3) 0.3348(3) 0.0462(8) Uani 1 1 d . . .
H32A H 0.3025 0.3223 0.3836 0.069 Uiso 1 1 calc R . .
H32B H 0.2572 0.3060 0.3047 0.069 Uiso 1 1 calc R . .
H32C H 0.1573 0.3836 0.3597 0.069 Uiso 1 1 calc R . .
C33 C 0.7239(4) 0.3754(3) 0.1978(4) 0.0768(18) Uani 1 1 d . . .
H33A H 0.7215 0.3393 0.2615 0.115 Uiso 1 1 calc R . .
H33B H 0.8057 0.4102 0.1697 0.115 Uiso 1 1 calc R . .
H33C H 0.7291 0.3249 0.1671 0.115 Uiso 1 1 calc R . .
C34 C 0.5990(7) 0.5151(4) 0.0906(3) 0.0768(18) Uani 1 1 d . . .
H34A H 0.6784 0.5525 0.0652 0.115 Uiso 1 1 calc R . .
H34B H 0.5126 0.5650 0.0854 0.115 Uiso 1 1 calc R . .
H34C H 0.6101 0.4656 0.0577 0.115 Uiso 1 1 calc R . .
N35 N 0.6728(2) 0.88839(17) 0.06403(14) 0.0234(4) Uani 1 1 d . . .
C36 C 0.7224(3) 0.9864(2) 0.02026(17) 0.0234(4) Uani 1 1 d . . .
C37 C 0.6855(3) 1.0509(2) -0.0586(2) 0.0307(5) Uani 1 1 d . . .
H37A H 0.6254 1.0315 -0.0819 0.037 Uiso 1 1 calc R . .
C38 C 0.7372(3) 1.1444(2) -0.1036(2) 0.0366(6) Uani 1 1 d . . .
H38A H 0.7131 1.1882 -0.1581 0.044 Uiso 1 1 calc R . .
C39 C 0.8236(3) 1.1732(2) -0.0689(2) 0.0363(6) Uani 1 1 d . . .
H39A H 0.8576 1.2372 -0.0988 0.044 Uiso 1 1 calc R . .
C40 C 0.8602(3) 1.1079(3) 0.0099(2) 0.0347(6) Uani 1 1 d . . .
H40A H 0.9191 1.1277 0.0339 0.042 Uiso 1 1 calc R . .
C41 C 0.8113(3) 1.0140(2) 0.05397(18) 0.0302(5) Uani 1 1 d . . .
H41A H 0.8387 0.9687 0.1070 0.036 Uiso 1 1 calc R . .
C42 C 0.7314(3) 0.8086(2) 0.01940(17) 0.0252(5) Uani 1 1 d . . .
C43 C 0.6708(3) 0.8028(2) -0.04379(19) 0.0305(5) Uani 1 1 d . . .
H43A H 0.5856 0.8467 -0.0535 0.037 Uiso 1 1 calc R . .
C44 C 0.7369(4) 0.7317(3) -0.0925(2) 0.0374(6) Uani 1 1 d . . .
H44A H 0.6962 0.7266 -0.1353 0.045 Uiso 1 1 calc R . .
C45 C 0.8616(4) 0.6684(3) -0.0786(2) 0.0378(7) Uani 1 1 d . . .
H45A H 0.9078 0.6217 -0.1133 0.045 Uiso 1 1 calc R . .
C46 C 0.9196(3) 0.6729(3) -0.0138(2) 0.0378(6) Uani 1 1 d . . .
H46A H 1.0041 0.6282 -0.0034 0.045 Uiso 1 1 calc R . .
C47 C 0.8538(3) 0.7430(2) 0.0358(2) 0.0318(5) Uani 1 1 d . . .
H47A H 0.8925 0.7459 0.0805 0.038 Uiso 1 1 calc R . .
N1S N -0.1385(6) 0.7589(4) 0.2523(3) 0.0818(14) Uani 1 1 d . . .
C1S C -0.1500(6) 0.6881(5) 0.3141(4) 0.0709(13) Uani 1 1 d . . .
C2S C -0.1644(9) 0.5993(6) 0.3961(5) 0.114(3) Uani 1 1 d . . .
H2S1 H -0.1014 0.5976 0.4312 0.170 Uiso 1 1 calc R . .
H2S2 H -0.1408 0.5345 0.3796 0.170 Uiso 1 1 calc R . .
H2S3 H -0.2608 0.6063 0.4323 0.170 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 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1330 1.4803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.8064 2.7887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N17 Cu1 N12 79.67(8) 2_676 2_676 ?
N17 Cu1 N1 88.94(8) 2_676 . ?
N12 Cu1 N1 125.56(8) 2_676 . ?
N17 Cu1 Br2 173.70(6) 2_676 . ?
N12 Cu1 Br2 95.13(6) 2_676 . ?
N1 Cu1 Br2 91.24(6) . . ?
N17 Cu1 Br1 90.97(6) 2_676 . ?
N12 Cu1 Br1 125.47(6) 2_676 . ?
N1 Cu1 Br1 107.60(5) . . ?
Br2 Cu1 Br1 94.98(2) . . ?
C2 N1 C6 113.4(2) . . ?
C2 N1 Cu1 117.20(16) . . ?
C6 N1 Cu1 129.12(16) . . ?
N3 C2 O7 119.8(2) . . ?
N3 C2 N1 127.5(2) . . ?
O7 C2 N1 112.7(2) . . ?
C2 N3 C4 113.3(2) . . ?
N5 C4 N3 126.6(2) . . ?
N5 C4 N35 116.9(2) . . ?
N3 C4 N35 116.5(2) . . ?
C4 N5 C6 114.3(2) . . ?
N23 C6 N5 118.2(2) . . ?
N23 C6 N1 117.0(2) . . ?
N5 C6 N1 124.8(2) . . ?
C2 O7 C8 118.18(19) . . ?
O7 C8 C9 112.3(2) . . ?
O7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
O7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 113.8(2) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C15 C10 C11 117.3(2) . . ?
C15 C10 C9 122.2(2) . . ?
C11 C10 C9 120.5(2) . . ?
N12 C11 C10 123.5(2) . . ?
N12 C11 H11A 118.3 . . ?
C10 C11 H11A 118.3 . . ?
C11 N12 C13 118.7(2) . . ?
C11 N12 Cu1 127.19(17) . 2_676 ?
C13 N12 Cu1 114.07(16) . 2_676 ?
N12 C13 C14 121.8(2) . . ?
N12 C13 C16 115.0(2) . . ?
C14 C13 C16 123.2(2) . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 H14A 120.7 . . ?
C15 C14 H14A 120.7 . . ?
C14 C15 C10 120.0(2) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
N17 C16 C21 121.4(2) . . ?
N17 C16 C13 114.7(2) . . ?
C21 C16 C13 123.9(2) . . ?
C18 N17 C16 119.3(2) . . ?
C18 N17 Cu1 124.21(18) . 2_676 ?
C16 N17 Cu1 116.06(16) . 2_676 ?
N17 C18 C19 122.9(2) . . ?
N17 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C18 C19 C20 117.2(2) . . ?
C18 C19 C22 121.2(3) . . ?
C20 C19 C22 121.6(3) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C16 118.7(2) . . ?
C20 C21 H21A 120.7 . . ?
C16 C21 H21A 120.7 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 N23 C24 122.7(2) . . ?
C6 N23 H23A 118.6 . . ?
C24 N23 H23A 118.6 . . ?
N23 C24 C30 113.0(2) . . ?
N23 C24 C25 108.3(2) . . ?
C30 C24 C25 108.5(2) . . ?
N23 C24 H24 109.0 . . ?
C30 C24 H24 109.0 . . ?
C25 C24 H24 109.0 . . ?
C24 C25 C26 113.1(2) . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N27 C26 C32 106.9(2) . . ?
N27 C26 C25 110.2(2) . . ?
C32 C26 C25 109.5(3) . . ?
N27 C26 C31 109.0(3) . . ?
C32 C26 C31 109.9(3) . . ?
C25 C26 C31 111.2(3) . . ?
O28 N27 C29 115.9(2) . . ?
O28 N27 C26 115.4(3) . . ?
C29 N27 C26 124.1(2) . . ?
N27 C29 C33 107.7(3) . . ?
N27 C29 C34 109.3(4) . . ?
C33 C29 C34 109.3(4) . . ?
N27 C29 C30 109.7(2) . . ?
C33 C29 C30 108.8(4) . . ?
C34 C29 C30 111.9(3) . . ?
C24 C30 C29 112.0(3) . . ?
C24 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C24 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N35 C36 121.0(2) . . ?
C4 N35 C42 121.1(2) . . ?
C36 N35 C42 116.95(19) . . ?
C41 C36 C37 120.2(2) . . ?
C41 C36 N35 120.5(2) . . ?
C37 C36 N35 119.2(2) . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C36 C41 C40 119.7(3) . . ?
C36 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C47 C42 C43 120.9(2) . . ?
C47 C42 N35 118.8(2) . . ?
C43 C42 N35 120.2(2) . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C42 C47 C46 119.5(3) . . ?
C42 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
N1S C1S C2S 177.7(7) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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
Cu1 N17 2.013(2) 2_676 ?
Cu1 N12 2.064(2) 2_676 ?
Cu1 N1 2.136(2) . ?
Cu1 Br2 2.3870(5) . ?
Cu1 Br1 2.5548(5) . ?
N1 C2 1.336(3) . ?
N1 C6 1.368(3) . ?
C2 N3 1.322(3) . ?
C2 O7 1.336(3) . ?
N3 C4 1.349(3) . ?
C4 N5 1.333(3) . ?
C4 N35 1.363(3) . ?
N5 C6 1.346(3) . ?
C6 N23 1.331(3) . ?
O7 C8 1.450(3) . ?
C8 C9 1.518(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.392(4) . ?
C10 C11 1.393(3) . ?
C11 N12 1.338(3) . ?
C11 H11A 0.9500 . ?
N12 C13 1.351(3) . ?
N12 Cu1 2.064(2) 2_676 ?
C13 C14 1.392(3) . ?
C13 C16 1.478(3) . ?
C14 C15 1.392(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N17 1.348(3) . ?
C16 C21 1.393(3) . ?
N17 C18 1.342(3) . ?
N17 Cu1 2.013(2) 2_676 ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C22 1.504(4) . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N23 C24 1.464(3) . ?
N23 H23A 0.8800 . ?
C24 C30 1.515(4) . ?
C24 C25 1.522(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.527(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N27 1.489(4) . ?
C26 C32 1.526(4) . ?
C26 C31 1.541(5) . ?
N27 O28 1.287(3) . ?
N27 C29 1.489(4) . ?
C29 C33 1.520(6) . ?
C29 C34 1.534(6) . ?
C29 C30 1.539(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N35 C36 1.441(3) . ?
N35 C42 1.441(3) . ?
C36 C41 1.387(4) . ?
C36 C37 1.388(4) . ?
C37 C38 1.397(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C47 1.387(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.394(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.385(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.392(5) . ?
C45 H45A 0.9500 . ?
C46 C47 1.393(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
N1S C1S 1.137(7) . ?
C1S C2S 1.468(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
