#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307171.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_4307171
loop_
_publ_author_name
'Glen P. A. Yap'
'Fernando Jove'
'Juan Urbano'
'Eleuterio Alvarez'
'Swiatoslaw Trofimenko'
'M. Mar Díaz-Requejo'
'Pedro J. Pérez'
_publ_section_title
;
Unusual Polybrominated Polypyrazolylborates and Their Copper(I)
Complexes: Synthesis, Characterization, and Catalytic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              780
_journal_page_last               787
_journal_paper_doi               10.1021/ic061714z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '2(C34 H31 B Br3 Cu N8), C2 H3 N'
_chemical_formula_sum            'C70 H65 B2 Br6 Cu2 N17'
_chemical_formula_weight         1772.55
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.492(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.878(2)
_cell_length_b                   10.3822(11)
_cell_length_c                   19.223(2)
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.25
_cell_volume                     3612.6(7)
_computing_cell_refinement       'SAINT+ v. 6.04 (Bruker-AXS, 2001)'
_computing_data_collection       'SMART v. 5.625 (Bruker-AXS, 2001)'
_computing_data_reduction        'SAINT+ v. 6.04 (Bruker-AXS, 2001)'
_computing_molecular_graphics    'xp program, SHELXTL v. 6.10, BRUKER, 2000'
_computing_publication_material  'XCIF program, SHELXTL v.6.10, Bruker, 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart APEX CCD system'
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53795
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.3718
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v. 2.03: Area-Detector Absorption Correction.
 (1997-2001) Bruker-AXS within SAINT+ package, v. 6.04
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0697
_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)+(0.0000P)²+98.8301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                5467
_reflns_number_total             7122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061714zsi20060910_125445.cif
_cod_data_source_block           compound10_(local_labelling_ea08506b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307171
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
Br1 Br 0.13317(8) -0.15739(11) 0.12565(7) 0.0339(3) Uani 1 1 d . . .
Br2 Br 0.41914(10) 0.59364(11) 0.27538(8) 0.0467(4) Uani 1 1 d . . .
Br3 Br 0.42426(8) -0.18573(10) 0.57638(6) 0.0331(3) Uani 1 1 d . . .
Cu1 Cu 0.22927(9) 0.21272(11) 0.38242(7) 0.0240(3) Uani 1 1 d . . .
N1 N 0.2111(5) 0.0911(8) 0.2922(5) 0.022(2) Uani 1 1 d . A .
N2 N 0.2756(6) 0.0538(7) 0.2771(4) 0.021(2) Uani 1 1 d . . .
N3 N 0.3093(6) 0.3226(8) 0.3553(5) 0.023(2) Uani 1 1 d . B .
N4 N 0.3530(5) 0.2483(7) 0.3241(5) 0.020(2) Uani 1 1 d . . .
N5 N 0.3122(6) 0.0954(8) 0.4430(4) 0.022(2) Uani 1 1 d . B .
N6 N 0.3584(6) 0.0499(7) 0.4050(5) 0.022(2) Uani 1 1 d . . .
C1 C 0.1558(7) 0.0321(9) 0.2451(6) 0.025(3) Uani 1 1 d . . .
C2 C 0.1841(7) -0.0488(11) 0.2003(6) 0.028(3) Uani 1 1 d . A .
C3 C 0.2595(7) -0.0330(9) 0.2214(6) 0.023(3) Uani 1 1 d . A .
C4A C 0.0792(8) 0.0458(9) 0.2466(6) 0.031(2) Uani 0.50 1 d PDU A 1
C5A C 0.0220(13) 0.086(2) 0.1819(11) 0.036(3) Uani 0.50 1 d PDU A 1
H5A H 0.0349 0.1079 0.1391 0.043 Uiso 0.50 1 d PR A 1
C6A C -0.0489(14) 0.093(2) 0.1834(13) 0.042(4) Uani 0.50 1 d PDU A 1
H6A H -0.0861 0.1174 0.1408 0.050 Uiso 0.50 1 d PR A 1
C7A C -0.0689(9) 0.0620(12) 0.2469(8) 0.048(3) Uani 0.50 1 d PDU A 1
H7A H -0.1188 0.0679 0.2479 0.057 Uiso 0.50 1 d PR A 1
C8A C -0.0167(14) 0.022(3) 0.3070(13) 0.045(4) Uani 0.50 1 d PDU A 1
H8A H -0.0301 0.0024 0.3499 0.054 Uiso 0.50 1 d PR A 1
C9A C 0.0578(14) 0.013(2) 0.3063(12) 0.041(4) Uani 0.50 1 d PDU A 1
H9A H 0.0929 -0.0180 0.3489 0.049 Uiso 0.50 1 d PR A 1
N7A N 0.1565(6) 0.2963(9) 0.4146(6) 0.035(2) Uani 0.50 1 d PDU B 1
C31A C 0.1182(17) 0.373(2) 0.4243(19) 0.038(5) Uani 0.50 1 d PDU B 1
C32A C 0.0675(17) 0.469(3) 0.439(2) 0.059(7) Uani 0.50 1 d PDU B 1
H32A H 0.0472 0.4365 0.4778 0.088 Uiso 0.50 1 d PR B 1
H32B H 0.0272 0.4842 0.3953 0.088 Uiso 0.50 1 d PR B 1
H32C H 0.0944 0.5490 0.4553 0.088 Uiso 0.50 1 d PR B 1
N8A N 0.047(3) -0.175(3) 0.4951(17) 0.064(8) Uani 0.50 1 d PDU C 1
C33A C 0.068(2) -0.072(3) 0.489(2) 0.063(7) Uani 0.50 1 d PDU C 1
C34A C 0.097(2) 0.062(3) 0.492(2) 0.065(8) Uani 0.50 1 d PDU C 1
H34A H 0.0934 0.1046 0.5362 0.097 Uiso 0.50 1 calc PR C 1
H34B H 0.0676 0.1099 0.4495 0.097 Uiso 0.50 1 calc PR C 1
H34C H 0.1486 0.0593 0.4914 0.097 Uiso 0.50 1 calc PR C 1
C4B C 0.0792(8) 0.0458(9) 0.2466(6) 0.031(2) Uani 0.50 1 d PDU A 2
C5B C 0.0365(14) -0.0701(19) 0.2482(14) 0.036(3) Uani 0.50 1 d PDU A 2
H5B H 0.0574 -0.1526 0.2454 0.044 Uiso 0.50 1 d PR A 2
C6B C -0.0323(14) -0.058(2) 0.2550(16) 0.043(4) Uani 0.50 1 d PDU A 2
H6B H -0.0565 -0.1339 0.2642 0.051 Uiso 0.50 1 d PR A 2
C7B C -0.0689(9) 0.0620(12) 0.2469(8) 0.048(3) Uani 0.50 1 d PDU A 2
H7B H -0.1229 0.0674 0.2421 0.057 Uiso 0.50 1 d PR A 2
C8B C -0.0268(13) 0.170(2) 0.2494(13) 0.038(3) Uani 0.50 1 d PDU A 2
H8B H -0.0487 0.2530 0.2484 0.046 Uiso 0.50 1 d PR A 2
C9B C 0.0485(13) 0.1631(19) 0.2512(13) 0.034(3) Uani 0.50 1 d PDU A 2
H9B H 0.0780 0.2387 0.2574 0.041 Uiso 0.50 1 d PR A 2
N7B N 0.1565(6) 0.2963(9) 0.4146(6) 0.035(2) Uani 0.50 1 d PDU B 2
C31B C 0.1177(18) 0.338(3) 0.4432(18) 0.036(5) Uani 0.50 1 d PDU B 2
C32B C 0.0726(16) 0.404(3) 0.4819(15) 0.039(6) Uani 0.50 1 d PDU B 2
H32D H 0.0935 0.4897 0.4967 0.058 Uiso 0.50 1 d PR B 2
H32E H 0.0722 0.3542 0.5251 0.058 Uiso 0.50 1 d PR B 2
H32F H 0.0219 0.4134 0.4505 0.058 Uiso 0.50 1 d PR B 2
N8B N 0.039(2) -0.216(3) 0.4692(17) 0.052(7) Uani 0.50 1 d PDU D 2
C33B C 0.060(2) -0.116(3) 0.4582(17) 0.047(6) Uani 0.50 1 d PDU D 2
C34B C 0.086(2) 0.013(2) 0.4412(17) 0.052(7) Uani 0.50 1 d PDU D 2
H34D H 0.0863 0.0151 0.3903 0.079 Uiso 0.50 1 calc PR D 2
H34E H 0.1361 0.0286 0.4726 0.079 Uiso 0.50 1 calc PR D 2
H34F H 0.0527 0.0794 0.4497 0.079 Uiso 0.50 1 calc PR D 2
C10 C 0.3191(7) -0.0888(11) 0.1933(6) 0.029(3) Uani 1 1 d . . .
H10A H 0.3611 -0.1138 0.2342 0.044 Uiso 1 1 d R B .
H10B H 0.3352 -0.0240 0.1639 0.044 Uiso 1 1 d R . .
H10C H 0.3003 -0.1646 0.1635 0.044 Uiso 1 1 d R . .
C11 C 0.3235(7) 0.4453(9) 0.3451(6) 0.022(2) Uani 1 1 d . . .
C12 C 0.3772(7) 0.4499(9) 0.3056(5) 0.021(2) Uani 1 1 d . B .
C13 C 0.3935(7) 0.3257(10) 0.2929(5) 0.026(3) Uani 1 1 d . B .
C14 C 0.2889(7) 0.5502(9) 0.3752(6) 0.023(2) Uani 1 1 d . B .
C15 C 0.2695(7) 0.6663(9) 0.3382(6) 0.028(3) Uani 1 1 d . . .
H15 H 0.2782 0.6789 0.2924 0.033 Uiso 1 1 d R B .
C16 C 0.2369(8) 0.7635(10) 0.3695(7) 0.032(3) Uani 1 1 d . B .
H16 H 0.2236 0.8427 0.3444 0.038 Uiso 1 1 d R . .
C17 C 0.2243(8) 0.7460(10) 0.4342(7) 0.037(3) Uani 1 1 d . . .
H17 H 0.2031 0.8136 0.4549 0.044 Uiso 1 1 d R B .
C18 C 0.2420(8) 0.6295(10) 0.4710(6) 0.031(3) Uani 1 1 d . B .
H18 H 0.2318 0.6170 0.5162 0.037 Uiso 1 1 d R . .
C19 C 0.2752(8) 0.5321(10) 0.4416(6) 0.032(3) Uani 1 1 d . . .
H19 H 0.2880 0.4528 0.4667 0.038 Uiso 1 1 d R B .
C20 C 0.4433(7) 0.2778(11) 0.2507(6) 0.029(3) Uani 1 1 d . . .
H20A H 0.4686 0.1997 0.2736 0.044 Uiso 1 1 d R B .
H20B H 0.4799 0.3443 0.2498 0.044 Uiso 1 1 d R . .
H20C H 0.4141 0.2582 0.2009 0.044 Uiso 1 1 d R . .
C21 C 0.3264(7) 0.0284(9) 0.5036(6) 0.023(3) Uani 1 1 d . . .
C22 C 0.3817(7) -0.0636(9) 0.5049(6) 0.026(3) Uani 1 1 d . B .
C23 C 0.4011(7) -0.0486(9) 0.4417(6) 0.024(3) Uani 1 1 d . B .
C24 C 0.2893(7) 0.0586(10) 0.5586(5) 0.026(3) Uani 1 1 d . B .
C25 C 0.2622(8) -0.0352(10) 0.5974(6) 0.031(3) Uani 1 1 d . . .
H25 H 0.2688 -0.1237 0.5883 0.038 Uiso 1 1 d R B .
C26 C 0.2269(9) -0.0029(12) 0.6472(7) 0.040(3) Uani 1 1 d . B .
H26 H 0.2101 -0.0695 0.6725 0.048 Uiso 1 1 d R . .
C27 C 0.2155(8) 0.1258(12) 0.6624(7) 0.039(3) Uani 1 1 d . . .
H27 H 0.1907 0.1478 0.6974 0.046 Uiso 1 1 d R B .
C28 C 0.2414(8) 0.2211(11) 0.6241(6) 0.033(3) Uani 1 1 d . B .
H28 H 0.2329 0.3093 0.6321 0.039 Uiso 1 1 d R . .
C29 C 0.2793(7) 0.1893(10) 0.5754(6) 0.027(3) Uani 1 1 d . . .
H29 H 0.2986 0.2559 0.5522 0.033 Uiso 1 1 d R B .
C30 C 0.4558(7) -0.1212(10) 0.4144(7) 0.030(3) Uani 1 1 d . . .
H30A H 0.4925 -0.1612 0.4552 0.046 Uiso 1 1 d R B .
H30B H 0.4806 -0.0623 0.3890 0.046 Uiso 1 1 d R . .
H30C H 0.4300 -0.1882 0.3807 0.046 Uiso 1 1 d R . .
B1 B 0.3516(7) 0.0998(9) 0.3279(6) 0.026(3) Uani 1 1 d . B .
H1 H 0.3925 0.0637 0.3104 0.031 Uiso 1 1 d R . .
N9 N 0.4183(7) 0.4224(9) 0.5848(6) 0.054(6) Uani 0.50 1 d PRU . .
C35 C 0.4537(7) 0.4594(9) 0.5504(6) 0.049(6) Uani 0.50 1 d PRU . .
C36 C 0.5000(7) 0.5000(9) 0.5000(6) 0.060(5) Uani 1 2 d SRU . .
H36A H 0.5519 0.5073 0.5284 0.089 Uiso 0.50 1 d PR . .
H36B H 0.4824 0.5835 0.4782 0.089 Uiso 0.50 1 d PR . .
H36C H 0.4954 0.4357 0.4616 0.089 Uiso 0.50 1 d PR . .
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'
B B 0.0013 0.0007 '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'
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
N7A Cu1 N5 126.7(4) . . ?
N7A Cu1 N3 118.9(4) . . ?
N5 Cu1 N3 88.6(4) . . ?
N7A Cu1 N1 126.2(4) . . ?
N5 Cu1 N1 91.8(3) . . ?
N3 Cu1 N1 94.8(3) . . ?
C1 N1 N2 107.4(9) . . ?
C1 N1 Cu1 139.3(8) . . ?
N2 N1 Cu1 113.2(7) . . ?
C3 N2 N1 109.6(9) . . ?
C3 N2 B1 130.7(9) . . ?
N1 N2 B1 119.3(8) . . ?
C11 N3 N4 107.5(8) . . ?
C11 N3 Cu1 139.1(8) . . ?
N4 N3 Cu1 111.6(6) . . ?
C13 N4 N3 109.9(8) . . ?
C13 N4 B1 129.0(9) . . ?
N3 N4 B1 121.1(8) . . ?
C21 N5 N6 106.8(9) . . ?
C21 N5 Cu1 137.9(8) . . ?
N6 N5 Cu1 113.5(6) . . ?
C23 N6 N5 110.8(8) . . ?
C23 N6 B1 128.6(9) . . ?
N5 N6 B1 120.2(8) . . ?
N1 C1 C2 109.3(11) . . ?
N1 C1 C4A 122.4(9) . . ?
C2 C1 C4A 128.1(11) . . ?
C3 C2 C1 106.8(10) . . ?
C3 C2 Br1 124.3(9) . . ?
C1 C2 Br1 128.9(10) . . ?
N2 C3 C2 106.9(9) . . ?
N2 C3 C10 121.0(11) . . ?
C2 C3 C10 132.0(10) . . ?
C9A C4A C5A 117.8(17) . . ?
C9A C4A C1 121.6(14) . . ?
C5A C4A C1 120.5(13) . . ?
C6A C5A C4A 119.6(19) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 121(2) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.6 . . ?
C8A C7A C6A 119.9(18) . . ?
C8A C7A H7A 119.2 . . ?
C6A C7A H7A 120.9 . . ?
C8A C7A H7B 124.9 . . ?
C6A C7A H7B 115.1 . . ?
C7A C8A C9A 120(2) . . ?
C7A C8A H8A 119.9 . . ?
C9A C8A H8A 120.2 . . ?
C4A C9A C8A 122(2) . . ?
C4A C9A H9A 120.5 . . ?
C8A C9A H9A 117.9 . . ?
C31A N7A Cu1 161.5(17) . . ?
N7A C31A C32A 177(3) . . ?
C31A C32A H32A 109.7 . . ?
C31A C32A H32B 109.4 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.4 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C32A H32D 101.9 . . ?
H32A C32A H32D 58.0 . . ?
H32B C32A H32D 148.8 . . ?
H32C C32A H32D 58.0 . . ?
C31A C32A H32F 106.0 . . ?
H32B C32A H32F 78.2 . . ?
H32C C32A H32F 138.2 . . ?
H32D C32A H32F 93.6 . . ?
N8A C33A C34A 173(4) . . ?
C6B C5B H5B 120.9 . . ?
C5B C6B H6B 118.1 . . ?
C9B C8B H8B 118.6 . . ?
C8B C9B H9B 120.5 . . ?
C31B C32B H32A 142.8 . . ?
C31B C32B H32D 109.5 . . ?
H32A C32B H32D 76.2 . . ?
C31B C32B H32E 109.0 . . ?
H32A C32B H32E 102.9 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 110.0 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N8B C33B C34B 178(4) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.3 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.7 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 108.3(9) . . ?
N3 C11 C14 121.5(9) . . ?
C12 C11 C14 130.2(9) . . ?
C13 C12 C11 107.0(9) . . ?
C13 C12 Br2 124.5(8) . . ?
C11 C12 Br2 128.5(7) . . ?
N4 C13 C12 107.2(9) . . ?
N4 C13 C20 124.3(9) . . ?
C12 C13 C20 128.4(10) . . ?
C19 C14 C15 119.9(10) . . ?
C19 C14 C11 118.7(9) . . ?
C15 C14 C11 121.4(9) . . ?
C14 C15 C16 119.1(10) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.9(11) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.6(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.6(10) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C14 C19 C18 119.9(10) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.1 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.3 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 109.6(9) . . ?
N5 C21 C24 120.6(10) . . ?
C22 C21 C24 129.7(10) . . ?
C23 C22 C21 106.8(9) . . ?
C23 C22 Br3 124.0(9) . . ?
C21 C22 Br3 129.2(8) . . ?
N6 C23 C22 105.9(10) . . ?
N6 C23 C30 124.3(9) . . ?
C22 C23 C30 129.8(10) . . ?
C25 C24 C29 116.6(10) . . ?
C25 C24 C21 123.9(10) . . ?
C29 C24 C21 119.6(9) . . ?
C26 C25 C24 122.0(11) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 121.4(11) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 117.8(10) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 121.1(10) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 121.0(11) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.6 . . ?
C23 C30 H30A 109.6 . . ?
C23 C30 H30B 109.7 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.1 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 B1 N4 112.5(8) . . ?
N6 B1 N2 108.0(8) . . ?
N4 B1 N2 107.5(8) . . ?
N6 B1 H1 109.7 . . ?
N4 B1 H1 109.5 . . ?
N2 B1 H1 109.5 . . ?
N9 C35 C36 175.4 . . ?
C35 C36 C35 180.0(11) . 3_666 ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36A 70.9 3_666 . ?
C35 C36 H36B 109.2 . . ?
C35 C36 H36B 70.8 3_666 . ?
H36A C36 H36B 109.6 . . ?
C35 C36 H36C 110.0 . . ?
C35 C36 H36C 70.0 3_666 . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C2 1.863(12) . ?
Br2 C12 1.857(10) . ?
Br3 C22 1.875(11) . ?
Cu1 N7A 1.872(10) . ?
Cu1 N5 2.063(10) . ?
Cu1 N3 2.075(9) . ?
Cu1 N1 2.094(9) . ?
N1 C1 1.322(15) . ?
N1 N2 1.384(13) . ?
N2 C3 1.367(13) . ?
N2 B1 1.563(15) . ?
N3 C11 1.328(13) . ?
N3 N4 1.383(12) . ?
N4 C13 1.361(14) . ?
N4 B1 1.544(12) . ?
N5 C21 1.318(13) . ?
N5 N6 1.370(12) . ?
N6 C23 1.367(13) . ?
N6 B1 1.541(13) . ?
C1 C2 1.412(15) . ?
C1 C4A 1.461(18) . ?
C2 C3 1.376(17) . ?
C3 C10 1.495(15) . ?
C4A C9A 1.36(2) . ?
C4A C5A 1.46(2) . ?
C5A C6A 1.35(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.41(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.35(3) . ?
C7A H7A 0.9500 . ?
C7A H7B 0.9980 . ?
C8A C9A 1.41(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
N7A C31A 1.127(13) . ?
C31A C32A 1.46(2) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32A H32D 1.0923 . ?
C32A H32F 1.1038 . ?
N8A C33A 1.15(3) . ?
C33A C34A 1.49(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C5B C6B 1.35(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C8B C9B 1.41(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C31B C32B 1.45(2) . ?
C32B H32A 0.5712 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
N8B C33B 1.15(3) . ?
C33B C34B 1.49(3) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.431(14) . ?
C11 C14 1.471(14) . ?
C12 C13 1.364(14) . ?
C13 C20 1.490(15) . ?
C14 C19 1.384(15) . ?
C14 C15 1.394(14) . ?
C15 C16 1.404(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.343(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.410(16) . ?
C21 C24 1.458(15) . ?
C22 C23 1.373(15) . ?
C23 C30 1.489(15) . ?
C24 C25 1.409(14) . ?
C24 C29 1.421(14) . ?
C25 C26 1.354(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1 1.0000 . ?
N9 C35 1.1335 . ?
C35 C36 1.5360 . ?
C36 C35 1.54(2) 3_666 ?
C36 H36A 0.9795 . ?
C36 H36B 0.9795 . ?
C36 H36C 0.9801 . ?
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
N7A Cu1 N1 C1 -10.3(12) . . . . ?
N5 Cu1 N1 C1 129.5(11) . . . . ?
N3 Cu1 N1 C1 -141.7(11) . . . . ?
N7A Cu1 N1 N2 173.7(6) . . . . ?
N5 Cu1 N1 N2 -46.5(6) . . . . ?
N3 Cu1 N1 N2 42.2(6) . . . . ?
C1 N1 N2 C3 -2.0(10) . . . . ?
Cu1 N1 N2 C3 175.2(6) . . . . ?
C1 N1 N2 B1 -175.3(8) . . . . ?
Cu1 N1 N2 B1 2.0(10) . . . . ?
N7A Cu1 N3 C11 -10.0(14) . . . . ?
N5 Cu1 N3 C11 -142.0(12) . . . . ?
N1 Cu1 N3 C11 126.3(12) . . . . ?
N7A Cu1 N3 N4 -172.4(7) . . . . ?
N5 Cu1 N3 N4 55.5(7) . . . . ?
N1 Cu1 N3 N4 -36.1(8) . . . . ?
C11 N3 N4 C13 -1.3(13) . . . . ?
Cu1 N3 N4 C13 166.7(8) . . . . ?
C11 N3 N4 B1 178.4(10) . . . . ?
Cu1 N3 N4 B1 -13.5(12) . . . . ?
N7A Cu1 N5 C21 19.3(13) . . . . ?
N3 Cu1 N5 C21 145.2(11) . . . . ?
N1 Cu1 N5 C21 -120.1(11) . . . . ?
N7A Cu1 N5 N6 -178.6(7) . . . . ?
N3 Cu1 N5 N6 -52.8(7) . . . . ?
N1 Cu1 N5 N6 41.9(7) . . . . ?
C21 N5 N6 C23 1.2(12) . . . . ?
Cu1 N5 N6 C23 -166.3(7) . . . . ?
C21 N5 N6 B1 174.7(9) . . . . ?
Cu1 N5 N6 B1 7.2(12) . . . . ?
N2 N1 C1 C2 2.3(11) . . . . ?
Cu1 N1 C1 C2 -173.9(8) . . . . ?
N2 N1 C1 C4A 177.8(9) . . . . ?
Cu1 N1 C1 C4A 1.6(17) . . . . ?
N1 C1 C2 C3 -1.7(12) . . . . ?
C4A C1 C2 C3 -176.8(10) . . . . ?
N1 C1 C2 Br1 178.8(8) . . . . ?
C4A C1 C2 Br1 3.7(18) . . . . ?
N1 N2 C3 C2 1.0(11) . . . . ?
B1 N2 C3 C2 173.3(9) . . . . ?
N1 N2 C3 C10 179.4(9) . . . . ?
B1 N2 C3 C10 -8.3(15) . . . . ?
C1 C2 C3 N2 0.4(12) . . . . ?
Br1 C2 C3 N2 179.9(8) . . . . ?
C1 C2 C3 C10 -177.8(11) . . . . ?
Br1 C2 C3 C10 1.7(18) . . . . ?
N1 C1 C4A C9A -58.8(19) . . . . ?
C2 C1 C4A C9A 115.9(18) . . . . ?
N1 C1 C4A C5A 126.0(14) . . . . ?
C2 C1 C4A C5A -59.4(17) . . . . ?
C9A C4A C5A C6A 2(3) . . . . ?
C1 C4A C5A C6A 176.9(18) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C5A C6A C7A C8A -2(3) . . . . ?
C6A C7A C8A C9A 1(4) . . . . ?
C5A C4A C9A C8A -3(3) . . . . ?
C1 C4A C9A C8A -178(2) . . . . ?
C7A C8A C9A C4A 2(4) . . . . ?
N5 Cu1 N7A C31A 134(7) . . . . ?
N3 Cu1 N7A C31A 22(7) . . . . ?
N1 Cu1 N7A C31A -99(7) . . . . ?
N4 N3 C11 C12 0.6(13) . . . . ?
Cu1 N3 C11 C12 -162.3(9) . . . . ?
N4 N3 C11 C14 -176.8(11) . . . . ?
Cu1 N3 C11 C14 20.3(19) . . . . ?
N3 C11 C12 C13 0.3(14) . . . . ?
C14 C11 C12 C13 177.4(12) . . . . ?
N3 C11 C12 Br2 -179.8(9) . . . . ?
C14 C11 C12 Br2 -3(2) . . . . ?
N3 N4 C13 C12 1.5(13) . . . . ?
B1 N4 C13 C12 -178.2(11) . . . . ?
N3 N4 C13 C20 -176.3(11) . . . . ?
B1 N4 C13 C20 4.0(19) . . . . ?
C11 C12 C13 N4 -1.0(14) . . . . ?
Br2 C12 C13 N4 179.0(8) . . . . ?
C11 C12 C13 C20 176.6(12) . . . . ?
Br2 C12 C13 C20 -3.3(19) . . . . ?
N3 C11 C14 C19 34.6(18) . . . . ?
C12 C11 C14 C19 -142.2(13) . . . . ?
N3 C11 C14 C15 -145.2(12) . . . . ?
C12 C11 C14 C15 38(2) . . . . ?
C19 C14 C15 C16 0.5(19) . . . . ?
C11 C14 C15 C16 -179.7(12) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C15 C14 C19 C18 0.3(19) . . . . ?
C11 C14 C19 C18 -179.5(12) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
N6 N5 C21 C22 -1.0(13) . . . . ?
Cu1 N5 C21 C22 161.8(9) . . . . ?
N6 N5 C21 C24 176.2(10) . . . . ?
Cu1 N5 C21 C24 -21.0(17) . . . . ?
N5 C21 C22 C23 0.4(14) . . . . ?
C24 C21 C22 C23 -176.4(11) . . . . ?
N5 C21 C22 Br3 -179.8(9) . . . . ?
C24 C21 C22 Br3 3.3(19) . . . . ?
N5 N6 C23 C22 -0.9(13) . . . . ?
B1 N6 C23 C22 -173.8(10) . . . . ?
N5 N6 C23 C30 178.4(11) . . . . ?
B1 N6 C23 C30 5.5(19) . . . . ?
C21 C22 C23 N6 0.3(13) . . . . ?
Br3 C22 C23 N6 -179.5(8) . . . . ?
C21 C22 C23 C30 -179.0(12) . . . . ?
Br3 C22 C23 C30 1.3(19) . . . . ?
N5 C21 C24 C25 138.7(12) . . . . ?
C22 C21 C24 C25 -45(2) . . . . ?
N5 C21 C24 C29 -41.5(17) . . . . ?
C22 C21 C24 C29 135.1(13) . . . . ?
C29 C24 C25 C26 1(2) . . . . ?
C21 C24 C25 C26 -178.8(13) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C24 4(2) . . . . ?
C25 C24 C29 C28 -3.6(18) . . . . ?
C21 C24 C29 C28 176.6(12) . . . . ?
C23 N6 B1 N4 -135.7(11) . . . . ?
N5 N6 B1 N4 52.1(13) . . . . ?
C23 N6 B1 N2 105.8(12) . . . . ?
N5 N6 B1 N2 -66.5(11) . . . . ?
C13 N4 B1 N6 131.7(12) . . . . ?
N3 N4 B1 N6 -48.0(14) . . . . ?
C13 N4 B1 N2 -109.5(12) . . . . ?
N3 N4 B1 N2 70.9(12) . . . . ?
C3 N2 B1 N6 -112.0(10) . . . . ?
N1 N2 B1 N6 59.6(10) . . . . ?
C3 N2 B1 N4 126.3(10) . . . . ?
N1 N2 B1 N4 -62.1(10) . . . . ?
