#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103078.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_7103078
loop_
_publ_author_name
'Vasudevan, Kalyan V'
'Findlater, Michael'
'Cowley, Alan H'
_publ_section_title
;
 Synthesis and reactivity of tetrakis(imino)pyracene (TIP) ligands;
 bifunctional analogues of the BIAN ligand class.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1918
_journal_page_last               1919
_journal_paper_doi               10.1039/b719251g
_journal_year                    2008
_chemical_formula_moiety         'C31 H36 Br Cu N2, C4 H8 O'
_chemical_formula_sum            'C35 H44 Br Cu N2 O'
_chemical_formula_weight         652.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.719(3)
_cell_length_b                   13.400(3)
_cell_length_c                   19.628(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3454.9(12)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22151
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black-Green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         3.207
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1349P)²+3.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                4596
_reflns_number_total             7850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719251g.txt
_cod_data_source_block           ccdkvkv059a
_cod_original_sg_symbol_Hall     -p2ybc
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7103078
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'
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
C6 C -0.4306(4) 0.6569(4) 0.0647(3) 0.0250(12) Uani 1 1 d . . .
H6 H -0.3905 0.7100 0.0874 0.030 Uiso 1 1 calc R . .
C7 C -0.4648(4) 0.3448(4) -0.0600(3) 0.0272(12) Uani 1 1 d . . .
H7 H -0.4363 0.2924 -0.0788 0.033 Uiso 1 1 calc R . .
C32 C -0.4870(6) 0.6105(9) -0.1711(5) 0.087(3) Uani 1 1 d . . .
H32A H -0.5176 0.6683 -0.1558 0.105 Uiso 1 1 calc R . .
H32B H -0.5199 0.5509 -0.1603 0.105 Uiso 1 1 calc R . .
C33 C -0.4981(6) 0.6162(8) -0.2474(5) 0.076(3) Uani 1 1 d . . .
H33A H -0.5598 0.6515 -0.2725 0.092 Uiso 1 1 calc R . .
H33B H -0.4990 0.5502 -0.2679 0.092 Uiso 1 1 calc R . .
C34 C -0.4040(7) 0.6740(10) -0.2495(6) 0.107(4) Uani 1 1 d . . .
H34A H -0.3795 0.6517 -0.2886 0.128 Uiso 1 1 calc R . .
H34B H -0.4180 0.7450 -0.2545 0.128 Uiso 1 1 calc R . .
C35 C -0.3301(6) 0.6516(7) -0.1809(5) 0.068(2) Uani 1 1 d . . .
H35A H -0.2784 0.6066 -0.1877 0.081 Uiso 1 1 calc R . .
H35B H -0.2969 0.7126 -0.1594 0.081 Uiso 1 1 calc R . .
N1 N -0.1947(3) 0.5902(3) 0.0542(2) 0.0239(10) Uani 1 1 d . . .
N2 N -0.2150(3) 0.4128(3) -0.0163(2) 0.0225(10) Uani 1 1 d . . .
O1 O -0.3809(4) 0.6076(5) -0.1363(3) 0.0776(18) Uani 1 1 d . . .
C1 C -0.2837(4) 0.5534(4) 0.0290(3) 0.0238(12) Uani 1 1 d . . .
C2 C -0.3864(4) 0.5799(4) 0.0357(3) 0.0224(11) Uani 1 1 d . . .
C3 C -0.4497(4) 0.5015(4) 0.0022(3) 0.0224(12) Uani 1 1 d . . .
C4 C -0.4039(4) 0.4247(4) -0.0274(3) 0.0232(12) Uani 1 1 d . . .
C5 C -0.2949(4) 0.4556(4) -0.0101(3) 0.0239(12) Uani 1 1 d . . .
C8 C -0.1782(4) 0.6713(4) 0.1045(3) 0.0258(12) Uani 1 1 d . . .
C9 C -0.1608(4) 0.7680(5) 0.0816(3) 0.0326(14) Uani 1 1 d . . .
C10 C -0.1415(5) 0.8435(5) 0.1317(4) 0.0462(17) Uani 1 1 d . . .
H10 H -0.1309 0.9080 0.1179 0.055 Uiso 1 1 calc R . .
C11 C -0.1376(5) 0.8258(5) 0.2021(4) 0.0452(17) Uani 1 1 d . . .
H11 H -0.1239 0.8778 0.2349 0.054 Uiso 1 1 calc R . .
C12 C -0.1539(5) 0.7310(5) 0.2231(3) 0.0406(16) Uani 1 1 d . . .
H12 H -0.1505 0.7194 0.2704 0.049 Uiso 1 1 calc R . .
C13 C -0.1756(4) 0.6516(4) 0.1748(3) 0.0289(13) Uani 1 1 d . . .
C14 C -0.1690(5) 0.7895(5) 0.0038(4) 0.0451(17) Uani 1 1 d . . .
H14 H -0.1674 0.7253 -0.0197 0.054 Uiso 1 1 calc R . .
C15 C -0.2699(6) 0.8388(6) -0.0331(4) 0.059(2) Uani 1 1 d . . .
H15A H -0.2781 0.8973 -0.0070 0.088 Uiso 1 1 calc R . .
H15B H -0.3244 0.7930 -0.0351 0.088 Uiso 1 1 calc R . .
H15C H -0.2710 0.8575 -0.0805 0.088 Uiso 1 1 calc R . .
C16 C -0.0788(6) 0.8507(6) -0.0033(5) 0.065(2) Uani 1 1 d . . .
H16A H -0.0837 0.9175 0.0131 0.098 Uiso 1 1 calc R . .
H16B H -0.0793 0.8524 -0.0523 0.098 Uiso 1 1 calc R . .
H16C H -0.0167 0.8207 0.0248 0.098 Uiso 1 1 calc R . .
C17 C -0.1937(5) 0.5472(5) 0.2001(3) 0.0383(15) Uani 1 1 d . . .
H17 H -0.2242 0.5062 0.1580 0.046 Uiso 1 1 calc R . .
C18 C -0.2650(6) 0.5481(6) 0.2450(4) 0.059(2) Uani 1 1 d . . .
H18A H -0.2330 0.5808 0.2894 0.088 Uiso 1 1 calc R . .
H18B H -0.2819 0.4808 0.2540 0.088 Uiso 1 1 calc R . .
H18C H -0.3260 0.5834 0.2205 0.088 Uiso 1 1 calc R . .
C19 C -0.0909(5) 0.5001(6) 0.2404(5) 0.061(2) Uani 1 1 d . . .
H19A H -0.0489 0.4945 0.2090 0.092 Uiso 1 1 calc R . .
H19B H -0.1023 0.4349 0.2570 0.092 Uiso 1 1 calc R . .
H19C H -0.0575 0.5414 0.2803 0.092 Uiso 1 1 calc R . .
C20 C -0.2193(4) 0.3115(4) -0.0399(3) 0.0249(12) Uani 1 1 d . . .
C21 C -0.2029(4) 0.2365(5) 0.0114(3) 0.0319(13) Uani 1 1 d . . .
C22 C -0.2082(5) 0.1386(5) -0.0125(4) 0.0437(16) Uani 1 1 d . . .
H22 H -0.2006 0.0870 0.0203 0.052 Uiso 1 1 calc R . .
C23 C -0.2244(5) 0.1157(5) -0.0833(4) 0.0453(17) Uani 1 1 d . . .
H23 H -0.2288 0.0494 -0.0979 0.054 Uiso 1 1 calc R . .
C24 C -0.2341(5) 0.1916(5) -0.1325(3) 0.0400(15) Uani 1 1 d . . .
H24 H -0.2421 0.1758 -0.1800 0.048 Uiso 1 1 calc R . .
C25 C -0.2322(4) 0.2915(5) -0.1122(3) 0.0312(13) Uani 1 1 d . . .
C26 C -0.2401(5) 0.3728(5) -0.1662(3) 0.0447(17) Uani 1 1 d . . .
H26 H -0.2353 0.4372 -0.1418 0.054 Uiso 1 1 calc R . .
C27 C -0.1493(7) 0.3644(7) -0.1977(4) 0.067(2) Uani 1 1 d . . .
H27A H -0.0874 0.3811 -0.1618 0.101 Uiso 1 1 calc R . .
H27B H -0.1591 0.4096 -0.2371 0.101 Uiso 1 1 calc R . .
H27C H -0.1449 0.2974 -0.2138 0.101 Uiso 1 1 calc R . .
C28 C -0.3420(7) 0.3692(6) -0.2243(4) 0.065(2) Uani 1 1 d . . .
H28A H -0.3489 0.3060 -0.2483 0.097 Uiso 1 1 calc R . .
H28B H -0.3447 0.4219 -0.2579 0.097 Uiso 1 1 calc R . .
H28C H -0.3965 0.3773 -0.2031 0.097 Uiso 1 1 calc R . .
C29 C -0.1772(4) 0.2620(5) 0.0903(3) 0.0380(15) Uani 1 1 d . . .
H29 H -0.1499 0.3300 0.0961 0.046 Uiso 1 1 calc R . .
C30 C -0.2721(5) 0.2617(6) 0.1168(3) 0.0465(17) Uani 1 1 d . . .
H30A H -0.3246 0.3009 0.0853 0.070 Uiso 1 1 calc R . .
H30B H -0.2553 0.2896 0.1638 0.070 Uiso 1 1 calc R . .
H30C H -0.2956 0.1944 0.1179 0.070 Uiso 1 1 calc R . .
C31 C -0.0957(5) 0.1944(6) 0.1359(3) 0.0472(18) Uani 1 1 d . . .
H31A H -0.1234 0.1289 0.1374 0.071 Uiso 1 1 calc R . .
H31B H -0.0725 0.2209 0.1833 0.071 Uiso 1 1 calc R . .
H31C H -0.0395 0.1906 0.1161 0.071 Uiso 1 1 calc R . .
Cu1 Cu -0.08894(5) 0.51050(6) 0.01669(4) 0.0324(2) Uani 1 1 d . . .
Br1 Br 0.05311(4) 0.41369(5) 0.08670(3) 0.0333(2) Uani 1 1 d . . .
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'
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'
O O 0.0106 0.0060 '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
C2 C6 C7 120.9(5) . 3_465 ?
C2 C6 H6 119.5 . . ?
C7 C6 H6 119.5 3_465 . ?
C4 C7 C6 120.4(5) . 3_465 ?
C4 C7 H7 119.8 . . ?
C6 C7 H7 119.8 3_465 . ?
O1 C32 C33 106.5(7) . . ?
O1 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 102.5(8) . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C35 C34 C33 103.9(8) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
O1 C35 C34 108.9(7) . . ?
O1 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
O1 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C1 N1 C8 120.0(4) . . ?
C1 N1 Cu1 110.4(4) . . ?
C8 N1 Cu1 129.5(3) . . ?
C5 N2 C20 120.2(4) . . ?
C5 N2 Cu1 110.0(4) . . ?
C20 N2 Cu1 129.8(3) . . ?
C35 O1 C32 108.4(6) . . ?
N1 C1 C2 134.0(5) . . ?
N1 C1 C5 118.6(5) . . ?
C2 C1 C5 107.0(4) . . ?
C6 C2 C3 117.5(5) . . ?
C6 C2 C1 137.9(5) . . ?
C3 C2 C1 104.6(4) . . ?
C3 C3 C2 122.2(6) 3_465 . ?
C3 C3 C4 121.1(6) 3_465 . ?
C2 C3 C4 116.7(5) . . ?
C7 C4 C3 117.9(5) . . ?
C7 C4 C5 138.2(5) . . ?
C3 C4 C5 103.8(4) . . ?
N2 C5 C4 133.3(5) . . ?
N2 C5 C1 118.5(5) . . ?
C4 C5 C1 107.8(4) . . ?
C13 C8 C9 121.9(5) . . ?
C13 C8 N1 119.3(5) . . ?
C9 C8 N1 118.8(5) . . ?
C10 C9 C8 117.4(6) . . ?
C10 C9 C14 121.2(6) . . ?
C8 C9 C14 121.3(5) . . ?
C9 C10 C11 121.9(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 117.8(6) . . ?
C8 C13 C17 122.2(5) . . ?
C12 C13 C17 120.0(5) . . ?
C15 C14 C16 112.1(6) . . ?
C15 C14 C9 110.7(5) . . ?
C16 C14 C9 111.4(6) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C9 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C13 112.2(6) . . ?
C18 C17 C19 111.1(6) . . ?
C13 C17 C19 109.4(5) . . ?
C18 C17 H17 108.0 . . ?
C13 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 122.6(5) . . ?
C21 C20 N2 117.9(5) . . ?
C25 C20 N2 119.3(5) . . ?
C22 C21 C20 117.0(6) . . ?
C22 C21 C29 122.0(6) . . ?
C20 C21 C29 120.9(5) . . ?
C23 C22 C21 122.0(6) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 121.1(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 117.3(6) . . ?
C24 C25 C26 120.2(6) . . ?
C20 C25 C26 122.5(5) . . ?
C25 C26 C28 111.5(6) . . ?
C25 C26 C27 109.1(6) . . ?
C28 C26 C27 111.7(6) . . ?
C25 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C21 112.5(5) . . ?
C31 C29 C30 110.6(5) . . ?
C21 C29 C30 111.9(5) . . ?
C31 C29 H29 107.2 . . ?
C21 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 Cu1 N2 80.52(16) . . ?
N1 Cu1 Br1 126.90(13) . . ?
N2 Cu1 Br1 107.24(12) . . ?
N1 Cu1 Br1 113.89(13) . 3_565 ?
N2 Cu1 Br1 110.19(12) . 3_565 ?
Br1 Cu1 Br1 111.94(3) . 3_565 ?
N1 Cu1 Cu1 153.78(13) . 3_565 ?
N2 Cu1 Cu1 124.99(12) . 3_565 ?
Br1 Cu1 Cu1 56.49(3) . 3_565 ?
Br1 Cu1 Cu1 55.45(3) 3_565 3_565 ?
Cu1 Br1 Cu1 68.06(3) . 3_565 ?
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
C6 C2 1.399(8) . ?
C6 C7 1.412(7) 3_465 ?
C6 H6 0.9300 . ?
C7 C4 1.394(8) . ?
C7 C6 1.412(7) 3_465 ?
C7 H7 0.9300 . ?
C32 O1 1.419(9) . ?
C32 C33 1.463(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.516(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.464(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O1 1.397(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N1 C1 1.276(7) . ?
N1 C8 1.441(7) . ?
N1 Cu1 2.099(4) . ?
N2 C5 1.274(7) . ?
N2 C20 1.430(7) . ?
N2 Cu1 2.116(4) . ?
C1 C2 1.495(7) . ?
C1 C5 1.504(8) . ?
C2 C3 1.401(7) . ?
C3 C3 1.358(10) 3_465 ?
C3 C4 1.416(8) . ?
C4 C5 1.493(7) . ?
C8 C13 1.396(8) . ?
C8 C9 1.415(8) . ?
C9 C10 1.383(9) . ?
C9 C14 1.526(9) . ?
C10 C11 1.387(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(9) . ?
C12 H12 0.9300 . ?
C13 C17 1.529(9) . ?
C14 C15 1.515(10) . ?
C14 C16 1.523(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.494(9) . ?
C17 C19 1.538(9) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.395(8) . ?
C20 C25 1.405(8) . ?
C21 C22 1.388(9) . ?
C21 C29 1.523(9) . ?
C22 C23 1.376(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.503(9) . ?
C26 C28 1.528(10) . ?
C26 C27 1.547(10) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.514(9) . ?
C29 C30 1.535(9) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Cu1 Br1 2.4132(11) . ?
Cu1 Br1 2.4429(10) 3_565 ?
Cu1 Cu1 2.7178(14) 3_565 ?
Br1 Cu1 2.4429(10) 3_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C32 C33 C34 -31.6(12) . . . . ?
C32 C33 C34 C35 27.0(12) . . . . ?
C33 C34 C35 O1 -13.4(13) . . . . ?
C34 C35 O1 C32 -6.3(12) . . . . ?
C33 C32 O1 C35 24.4(11) . . . . ?
C8 N1 C1 C2 5.0(9) . . . . ?
Cu1 N1 C1 C2 -178.5(5) . . . . ?
C8 N1 C1 C5 -166.6(5) . . . . ?
Cu1 N1 C1 C5 9.9(6) . . . . ?
C7 C6 C2 C3 -0.2(8) 3_465 . . . ?
C7 C6 C2 C1 179.9(6) 3_465 . . . ?
N1 C1 C2 C6 7.5(12) . . . . ?
C5 C1 C2 C6 179.8(6) . . . . ?
N1 C1 C2 C3 -172.4(6) . . . . ?
C5 C1 C2 C3 -0.2(6) . . . . ?
C6 C2 C3 C3 -0.4(10) . . . 3_465 ?
C1 C2 C3 C3 179.5(7) . . . 3_465 ?
C6 C2 C3 C4 179.5(5) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C6 C7 C4 C3 1.7(8) 3_465 . . . ?
C6 C7 C4 C5 178.7(6) 3_465 . . . ?
C3 C3 C4 C7 -1.2(10) 3_465 . . . ?
C2 C3 C4 C7 178.9(5) . . . . ?
C3 C3 C4 C5 -179.1(6) 3_465 . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C20 N2 C5 C4 -5.1(9) . . . . ?
Cu1 N2 C5 C4 177.5(5) . . . . ?
C20 N2 C5 C1 167.3(5) . . . . ?
Cu1 N2 C5 C1 -10.2(6) . . . . ?
C7 C4 C5 N2 -5.3(12) . . . . ?
C3 C4 C5 N2 171.9(6) . . . . ?
C7 C4 C5 C1 -178.2(6) . . . . ?
C3 C4 C5 C1 -1.0(6) . . . . ?
N1 C1 C5 N2 0.3(8) . . . . ?
C2 C1 C5 N2 -173.4(5) . . . . ?
N1 C1 C5 C4 174.4(5) . . . . ?
C2 C1 C5 C4 0.7(6) . . . . ?
C1 N1 C8 C13 75.8(7) . . . . ?
Cu1 N1 C8 C13 -100.0(5) . . . . ?
C1 N1 C8 C9 -106.9(6) . . . . ?
Cu1 N1 C8 C9 77.4(6) . . . . ?
C13 C8 C9 C10 -0.4(8) . . . . ?
N1 C8 C9 C10 -177.7(5) . . . . ?
C13 C8 C9 C14 -176.9(5) . . . . ?
N1 C8 C9 C14 5.8(8) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C14 C9 C10 C11 177.5(6) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C9 C8 C13 C12 -0.7(8) . . . . ?
N1 C8 C13 C12 176.6(5) . . . . ?
C9 C8 C13 C17 -179.6(5) . . . . ?
N1 C8 C13 C17 -2.3(7) . . . . ?
C11 C12 C13 C8 1.2(9) . . . . ?
C11 C12 C13 C17 -179.8(6) . . . . ?
C10 C9 C14 C15 -75.4(8) . . . . ?
C8 C9 C14 C15 101.0(7) . . . . ?
C10 C9 C14 C16 50.1(8) . . . . ?
C8 C9 C14 C16 -133.6(6) . . . . ?
C8 C13 C17 C18 -134.2(6) . . . . ?
C12 C13 C17 C18 46.9(8) . . . . ?
C8 C13 C17 C19 102.0(7) . . . . ?
C12 C13 C17 C19 -76.8(7) . . . . ?
C5 N2 C20 C21 -88.7(6) . . . . ?
Cu1 N2 C20 C21 88.2(6) . . . . ?
C5 N2 C20 C25 95.8(6) . . . . ?
Cu1 N2 C20 C25 -87.3(6) . . . . ?
C25 C20 C21 C22 -5.2(8) . . . . ?
N2 C20 C21 C22 179.4(5) . . . . ?
C25 C20 C21 C29 172.9(5) . . . . ?
N2 C20 C21 C29 -2.4(7) . . . . ?
C20 C21 C22 C23 2.8(9) . . . . ?
C29 C21 C22 C23 -175.3(6) . . . . ?
C21 C22 C23 C24 1.1(10) . . . . ?
C22 C23 C24 C25 -2.8(10) . . . . ?
C23 C24 C25 C20 0.5(9) . . . . ?
C23 C24 C25 C26 178.3(6) . . . . ?
C21 C20 C25 C24 3.6(8) . . . . ?
N2 C20 C25 C24 178.9(5) . . . . ?
C21 C20 C25 C26 -174.2(5) . . . . ?
N2 C20 C25 C26 1.1(8) . . . . ?
C24 C25 C26 C28 62.9(8) . . . . ?
C20 C25 C26 C28 -119.3(6) . . . . ?
C24 C25 C26 C27 -60.9(8) . . . . ?
C20 C25 C26 C27 116.9(6) . . . . ?
C22 C21 C29 C31 39.0(8) . . . . ?
C20 C21 C29 C31 -139.1(6) . . . . ?
C22 C21 C29 C30 -86.2(7) . . . . ?
C20 C21 C29 C30 95.7(7) . . . . ?
C1 N1 Cu1 N2 -11.5(4) . . . . ?
C8 N1 Cu1 N2 164.6(5) . . . . ?
C1 N1 Cu1 Br1 -116.0(3) . . . . ?
C8 N1 Cu1 Br1 60.1(5) . . . . ?
C1 N1 Cu1 Br1 96.5(4) . . . 3_565 ?
C8 N1 Cu1 Br1 -87.4(4) . . . 3_565 ?
C1 N1 Cu1 Cu1 156.2(3) . . . 3_565 ?
C8 N1 Cu1 Cu1 -27.7(6) . . . 3_565 ?
C5 N2 Cu1 N1 11.7(4) . . . . ?
C20 N2 Cu1 N1 -165.5(5) . . . . ?
C5 N2 Cu1 Br1 137.5(3) . . . . ?
C20 N2 Cu1 Br1 -39.7(5) . . . . ?
C5 N2 Cu1 Br1 -100.4(4) . . . 3_565 ?
C20 N2 Cu1 Br1 82.4(4) . . . 3_565 ?
C5 N2 Cu1 Cu1 -161.7(3) . . . 3_565 ?
C20 N2 Cu1 Cu1 21.1(5) . . . 3_565 ?
N1 Cu1 Br1 Cu1 -148.03(16) . . . 3_565 ?
N2 Cu1 Br1 Cu1 120.97(13) . . . 3_565 ?
Br1 Cu1 Br1 Cu1 0.0 3_565 . . 3_565 ?
