#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:32:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004952.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_7004952
loop_
_publ_author_name
'Medlycott, Elaine A.'
'Udachin, Konstantin A.'
'Hanan, Garry S.'
_publ_section_title
;
 Non-covalent polymerisation in the solid state: halogen-halogen vs.
 methyl-methyl interactions in the complexes of
 2,4-di(2-pyridyl)-1,3,5-triazine ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              430
_journal_page_last               438
_journal_paper_doi               10.1039/b613883g
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C38 H24 Br2 Cu N10, 2(F6 P), (C2 H3 N)'
_chemical_formula_sum            'C40 H27 Br2 Cu F12 N11 P2'
_chemical_formula_weight         1175.03
_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                89.9110(10)
_cell_angle_beta                 78.4970(10)
_cell_angle_gamma                87.8530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5175(2)
_cell_length_b                   13.7974(3)
_cell_length_c                   18.9148(4)
_cell_measurement_reflns_used    16625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      3.21
_cell_volume                     2176.64(8)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27217
_diffrn_reflns_theta_full        67.94
_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.44
_diffrn_standards_number         190
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0318
_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)+(0.0466P)²+2.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                6932
_reflns_number_total             7620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b613883g.txt
_cod_data_source_block           gary71
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (146
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (85
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (176 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004952
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
Cu Cu 0.69475(4) 0.74496(2) 0.253549(16) 0.02129(9) Uani 1 1 d . . .
N1 N 0.9214(2) 0.81408(13) 0.23809(10) 0.0216(4) Uani 1 1 d . . .
N2 N 0.7491(2) 0.76091(13) 0.14960(10) 0.0222(4) Uani 1 1 d . . .
N3 N 0.4861(2) 0.69545(13) 0.21877(10) 0.0221(4) Uani 1 1 d . . .
N4 N 0.9252(2) 0.81663(14) 0.04726(10) 0.0264(4) Uani 1 1 d . . .
N5 N 0.6858(2) 0.73825(15) 0.03549(10) 0.0274(4) Uani 1 1 d . . .
N6 N 0.7875(2) 0.59002(13) 0.26668(10) 0.0219(4) Uani 1 1 d . . .
N7 N 0.6431(2) 0.72278(13) 0.36007(10) 0.0204(4) Uani 1 1 d . . .
N8 N 0.5716(2) 0.88864(14) 0.30385(10) 0.0237(4) Uani 1 1 d . . .
N9 N 0.6558(2) 0.61942(13) 0.45802(10) 0.0233(4) Uani 1 1 d . . .
N10 N 0.5342(2) 0.77810(13) 0.47827(10) 0.0231(4) Uani 1 1 d . . .
C1 C 1.0020(3) 0.84184(16) 0.28813(12) 0.0255(5) Uani 1 1 d . . .
H1 H 0.9620 0.8263 0.3372 0.031 Uiso 1 1 calc R . .
C2 C 1.1419(3) 0.89247(18) 0.27065(14) 0.0318(5) Uani 1 1 d . . .
H2 H 1.1967 0.9109 0.3073 0.038 Uiso 1 1 calc R . .
C3 C 1.2007(3) 0.9159(2) 0.19977(15) 0.0367(6) Uani 1 1 d . . .
H3 H 1.2959 0.9512 0.1870 0.044 Uiso 1 1 calc R . .
C4 C 1.1187(3) 0.88723(19) 0.14713(14) 0.0328(6) Uani 1 1 d . . .
H4 H 1.1567 0.9021 0.0978 0.039 Uiso 1 1 calc R . .
C5 C 0.9813(3) 0.83680(16) 0.16848(12) 0.0233(5) Uani 1 1 d . . .
C6 C 0.8834(3) 0.80385(16) 0.11750(12) 0.0229(5) Uani 1 1 d . . .
C7 C 0.8231(3) 0.78224(17) 0.00779(13) 0.0275(5) Uani 1 1 d . . .
C8 C 0.6534(3) 0.73032(17) 0.10645(12) 0.0246(5) Uani 1 1 d . . .
C9 C 0.5032(3) 0.68992(17) 0.14613(12) 0.0252(5) Uani 1 1 d . . .
C10 C 0.3882(3) 0.6535(2) 0.11256(13) 0.0356(6) Uani 1 1 d . . .
H10 H 0.4047 0.6500 0.0614 0.043 Uiso 1 1 calc R . .
C11 C 0.2481(3) 0.6220(2) 0.15525(14) 0.0372(6) Uani 1 1 d . . .
H11 H 0.1670 0.5958 0.1339 0.045 Uiso 1 1 calc R . .
C12 C 0.2281(3) 0.62908(18) 0.22931(13) 0.0305(5) Uani 1 1 d . . .
H12 H 0.1319 0.6091 0.2595 0.037 Uiso 1 1 calc R . .
C13 C 0.3499(3) 0.66566(16) 0.25930(12) 0.0253(5) Uani 1 1 d . . .
H13 H 0.3359 0.6696 0.3103 0.030 Uiso 1 1 calc R . .
C14 C 0.8630(3) 0.79666(18) -0.07039(13) 0.0292(5) Uani 1 1 d . . .
C15 C 0.9907(4) 0.8527(2) -0.10061(15) 0.0502(8) Uani 1 1 d . . .
H15 H 1.0542 0.8802 -0.0703 0.060 Uiso 1 1 calc R . .
C16 C 1.0273(4) 0.8694(2) -0.17381(15) 0.0495(8) Uani 1 1 d . . .
H16 H 1.1154 0.9075 -0.1941 0.059 Uiso 1 1 calc R . .
C17 C 0.9339(3) 0.82981(18) -0.21693(12) 0.0324(6) Uani 1 1 d . . .
C18 C 0.8063(3) 0.7740(2) -0.18896(13) 0.0343(6) Uani 1 1 d . . .
H18 H 0.7433 0.7471 -0.2196 0.041 Uiso 1 1 calc R . .
C19 C 0.7710(3) 0.7574(2) -0.11522(13) 0.0329(6) Uani 1 1 d . . .
H19 H 0.6831 0.7189 -0.0953 0.039 Uiso 1 1 calc R . .
Br1 Br 0.98484(4) 0.85156(2) -0.318040(13) 0.04007(9) Uani 1 1 d . . .
C21 C 0.8648(3) 0.52652(17) 0.21730(12) 0.0255(5) Uani 1 1 d . . .
H21 H 0.8713 0.5409 0.1677 0.031 Uiso 1 1 calc R . .
C22 C 0.9360(3) 0.44036(17) 0.23565(13) 0.0302(5) Uani 1 1 d . . .
H22 H 0.9908 0.3971 0.1992 0.036 Uiso 1 1 calc R . .
C23 C 0.9261(3) 0.41845(17) 0.30768(14) 0.0312(5) Uani 1 1 d . . .
H23 H 0.9764 0.3607 0.3214 0.037 Uiso 1 1 calc R . .
C24 C 0.8415(3) 0.48196(16) 0.35987(13) 0.0269(5) Uani 1 1 d . . .
H24 H 0.8298 0.4680 0.4098 0.032 Uiso 1 1 calc R . .
C25 C 0.7750(3) 0.56604(15) 0.33663(12) 0.0212(4) Uani 1 1 d . . .
C26 C 0.6869(3) 0.63904(15) 0.38841(12) 0.0211(4) Uani 1 1 d . . .
C27 C 0.5799(3) 0.69061(16) 0.50148(12) 0.0225(5) Uani 1 1 d . . .
C28 C 0.5671(3) 0.78988(15) 0.40756(11) 0.0207(4) Uani 1 1 d . . .
C29 C 0.5224(3) 0.88283(16) 0.37576(12) 0.0228(5) Uani 1 1 d . . .
C30 C 0.4396(3) 0.95721(17) 0.41780(13) 0.0292(5) Uani 1 1 d . . .
H30 H 0.4057 0.9498 0.4684 0.035 Uiso 1 1 calc R . .
C31 C 0.4074(3) 1.04296(18) 0.38423(15) 0.0349(6) Uani 1 1 d . . .
H31 H 0.3506 1.0956 0.4114 0.042 Uiso 1 1 calc R . .
C32 C 0.4595(3) 1.05040(17) 0.31041(15) 0.0339(6) Uani 1 1 d . . .
H32 H 0.4399 1.1087 0.2862 0.041 Uiso 1 1 calc R . .
C33 C 0.5404(3) 0.97218(17) 0.27223(13) 0.0292(5) Uani 1 1 d . . .
H33 H 0.5752 0.9779 0.2215 0.035 Uiso 1 1 calc R . .
C34 C 0.5469(3) 0.67188(17) 0.57930(12) 0.0255(5) Uani 1 1 d . . .
C35 C 0.6339(3) 0.59829(19) 0.60639(13) 0.0338(6) Uani 1 1 d . . .
H35 H 0.7128 0.5604 0.5745 0.041 Uiso 1 1 calc R . .
C36 C 0.6059(4) 0.5802(2) 0.68000(14) 0.0392(6) Uani 1 1 d . . .
H36 H 0.6661 0.5307 0.6989 0.047 Uiso 1 1 calc R . .
C37 C 0.4889(3) 0.6352(2) 0.72523(13) 0.0350(6) Uani 1 1 d . . .
C38 C 0.4001(3) 0.7087(2) 0.69968(13) 0.0348(6) Uani 1 1 d . . .
H38 H 0.3200 0.7455 0.7318 0.042 Uiso 1 1 calc R . .
C39 C 0.4306(3) 0.72740(18) 0.62614(12) 0.0288(5) Uani 1 1 d . . .
H39 H 0.3721 0.7781 0.6077 0.035 Uiso 1 1 calc R . .
Br2 Br 0.44567(4) 0.60694(3) 0.825611(14) 0.05158(11) Uani 1 1 d . . .
P1 P 0.09457(8) 0.70521(5) 0.46436(3) 0.02756(14) Uani 1 1 d . . .
F11 F -0.0710(2) 0.76764(13) 0.47429(11) 0.0521(4) Uani 1 1 d . . .
F12 F 0.18276(18) 0.78955(11) 0.41455(8) 0.0382(4) Uani 1 1 d . . .
F13 F 0.05271(19) 0.65663(12) 0.39397(8) 0.0411(4) Uani 1 1 d . . .
F14 F 0.0072(2) 0.62138(16) 0.51237(10) 0.0626(6) Uani 1 1 d . . .
F15 F 0.1374(2) 0.75581(18) 0.53273(9) 0.0654(6) Uani 1 1 d . . .
F16 F 0.2611(2) 0.64399(12) 0.45139(10) 0.0485(4) Uani 1 1 d . . .
P2 P 1.0000 0.5000 0.0000 0.0401(2) Uani 1 2 d S . .
F21 F 0.9873(3) 0.59828(14) 0.04601(9) 0.0636(6) Uani 1 1 d . . .
F22 F 1.0557(3) 0.44289(14) 0.06448(8) 0.0583(5) Uani 1 1 d . . .
F23 F 0.8183(3) 0.48204(19) 0.03437(12) 0.0771(6) Uani 1 1 d . . .
P3 P 0.5701(2) 0.02443(11) 0.05545(9) 0.0476(4) Uani 0.50 1 d P A -1
F31 F 0.5050(6) 0.0792(3) 0.1309(2) 0.0669(12) Uani 0.50 1 d P A -1
F32 F 0.5242(5) -0.0779(2) 0.09408(19) 0.0550(9) Uani 0.50 1 d P A -1
F33 F 0.7367(8) 0.0095(5) 0.0795(5) 0.096(3) Uani 0.50 1 d P A -1
F34 F 0.6135(11) 0.1248(5) 0.0185(5) 0.089(3) Uani 0.50 1 d P A -1
F35 F 0.3817(3) 0.03259(17) 0.02782(15) 0.0940(9) Uani 1 1 d . A -1
C41 C 1.005(2) 0.9948(13) 0.5131(4) 0.043(3) Uani 0.50 1 d P B -1
H41A H 1.0643 1.0541 0.5016 0.064 Uiso 0.50 1 calc PR B -1
H41B H 1.0804 0.9388 0.5095 0.064 Uiso 0.50 1 calc PR B -1
H41C H 0.9413 0.9995 0.5624 0.064 Uiso 0.50 1 calc PR B -1
C42 C 0.8976(8) 0.9826(4) 0.4622(3) 0.0372(12) Uani 0.50 1 d P B -1
N43 N 0.8104(7) 0.9741(4) 0.4238(3) 0.0510(13) Uani 0.50 1 d P B -1
C51 C 0.643(3) 0.1587(16) 0.0373(12) 0.046(5) Uani 0.25 1 d P C -2
H51A H 0.5908 0.1413 -0.0023 0.069 Uiso 0.25 1 calc PR C -2
H51B H 0.7457 0.1881 0.0176 0.069 Uiso 0.25 1 calc PR C -2
H51C H 0.5741 0.2050 0.0696 0.069 Uiso 0.25 1 calc PR C -2
C52 C 0.6717(15) 0.0730(10) 0.0768(6) 0.040(3) Uani 0.25 1 d P C -2
N53 N 0.688(3) 0.008(2) 0.1019(9) 0.074(4) Uani 0.25 1 d P C -2
C61 C 0.6568(16) 0.2139(12) 0.0302(6) 0.040(3) Uani 0.25 1 d P D -3
H61A H 0.6646 0.2833 0.0392 0.059 Uiso 0.25 1 calc PR D -3
H61B H 0.5706 0.2042 0.0038 0.059 Uiso 0.25 1 calc PR D -3
H61C H 0.7587 0.1884 0.0016 0.059 Uiso 0.25 1 calc PR D -3
C62 C 0.6228(15) 0.1640(9) 0.0975(7) 0.042(3) Uani 0.25 1 d P D -3
N63 N 0.596(2) 0.1221(11) 0.1494(7) 0.074(4) Uani 0.25 1 d P D -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 CU N7 . . . 177.54(8) y
N2 CU N3 . . . 77.10(7) y
N7 CU N3 . . . 102.91(7) y
N2 CU N1 . . . 77.23(7) y
N7 CU N1 . . . 102.94(7) y
N3 CU N1 . . . 153.89(7) y
N2 CU N6 . . . 101.77(7) y
N7 CU N6 . . . 75.77(7) y
N3 CU N6 . . . 92.03(7) y
N1 CU N6 . . . 97.75(7) y
N2 CU N8 . . . 108.11(7) y
N7 CU N8 . . . 74.35(7) y
N3 CU N8 . . . 94.89(7) y
N1 CU N8 . . . 88.60(7) y
N6 CU N8 . . . 150.12(7) y
C1 N1 C5 . . . 117.8(2) y
C1 N1 CU . . . 128.41(16) y
C5 N1 CU . . . 113.68(14) y
C6 N2 C8 . . . 116.77(19) y
C6 N2 CU . . . 121.63(15) y
C8 N2 CU . . . 121.60(16) y
C13 N3 C9 . . . 117.99(19) y
C13 N3 CU . . . 128.23(15) y
C9 N3 CU . . . 113.67(15) y
C6 N4 C7 . . . 115.4(2) y
C8 N5 C7 . . . 115.3(2) y
C21 N6 C25 . . . 117.37(19) y
C21 N6 CU . . . 130.24(15) y
C25 N6 CU . . . 111.95(14) y
C26 N7 C28 . . . 115.98(18) y
C26 N7 CU . . . 120.96(15) y
C28 N7 CU . . . 123.05(14) y
C33 N8 C29 . . . 117.5(2) y
C33 N8 CU . . . 130.12(16) y
C29 N8 CU . . . 112.37(14) y
C26 N9 C27 . . . 115.86(19) y
C28 N10 C27 . . . 115.18(19) y
N1 C1 C2 . . . 122.1(2) y
N1 C1 H1 . . . 118.9 ?
C2 C1 H1 . . . 118.9 ?
C3 C2 C1 . . . 119.5(2) y
C3 C2 H2 . . . 120.2 ?
C1 C2 H2 . . . 120.2 ?
C2 C3 C4 . . . 119.0(2) y
C2 C3 H3 . . . 120.5 ?
C4 C3 H3 . . . 120.5 ?
C5 C4 C3 . . . 118.2(2) y
C5 C4 H4 . . . 120.9 ?
C3 C4 H4 . . . 120.9 ?
N1 C5 C4 . . . 123.4(2) y
N1 C5 C6 . . . 113.7(2) y
C4 C5 C6 . . . 122.9(2) y
N4 C6 N2 . . . 123.9(2) y
N4 C6 C5 . . . 122.5(2) y
N2 C6 C5 . . . 113.66(19) y
N5 C7 N4 . . . 124.7(2) y
N5 C7 C14 . . . 118.0(2) y
N4 C7 C14 . . . 117.3(2) y
N5 C8 N2 . . . 124.0(2) y
N5 C8 C9 . . . 122.5(2) y
N2 C8 C9 . . . 113.48(19) y
N3 C9 C10 . . . 123.1(2) y
N3 C9 C8 . . . 113.61(19) y
C10 C9 C8 . . . 123.3(2) y
C9 C10 C11 . . . 118.3(2) y
C9 C10 H10 . . . 120.8 ?
C11 C10 H10 . . . 120.8 ?
C12 C11 C10 . . . 119.1(2) y
C12 C11 H11 . . . 120.5 ?
C10 C11 H11 . . . 120.5 ?
C11 C12 C13 . . . 119.4(2) y
C11 C12 H12 . . . 120.3 ?
C13 C12 H12 . . . 120.3 ?
N3 C13 C12 . . . 122.2(2) y
N3 C13 H13 . . . 118.9 ?
C12 C13 H13 . . . 118.9 ?
C15 C14 C19 . . . 118.8(2) y
C15 C14 C7 . . . 120.3(2) y
C19 C14 C7 . . . 120.9(2) y
C16 C15 C14 . . . 121.1(3) y
C16 C15 H15 . . . 119.4 ?
C14 C15 H15 . . . 119.4 ?
C17 C16 C15 . . . 118.8(3) y
C17 C16 H16 . . . 120.6 ?
C15 C16 H16 . . . 120.6 ?
C18 C17 C16 . . . 121.7(2) y
C18 C17 BR1 . . . 119.3(2) y
C16 C17 BR1 . . . 119.0(2) y
C17 C18 C19 . . . 119.0(2) y
C17 C18 H18 . . . 120.5 ?
C19 C18 H18 . . . 120.5 ?
C14 C19 C18 . . . 120.6(3) y
C14 C19 H19 . . . 119.7 ?
C18 C19 H19 . . . 119.7 ?
N6 C21 C22 . . . 122.6(2) y
N6 C21 H21 . . . 118.7 ?
C22 C21 H21 . . . 118.7 ?
C23 C22 C21 . . . 119.1(2) y
C23 C22 H22 . . . 120.4 ?
C21 C22 H22 . . . 120.4 ?
C22 C23 C24 . . . 119.1(2) y
C22 C23 H23 . . . 120.4 ?
C24 C23 H23 . . . 120.4 ?
C25 C24 C23 . . . 117.7(2) y
C25 C24 H24 . . . 121.1 ?
C23 C24 H24 . . . 121.1 ?
N6 C25 C24 . . . 124.0(2) y
N6 C25 C26 . . . 114.60(19) y
C24 C25 C26 . . . 121.4(2) y
N9 C26 N7 . . . 124.1(2) y
N9 C26 C25 . . . 119.64(19) y
N7 C26 C25 . . . 116.27(19) y
N9 C27 N10 . . . 124.4(2) y
N9 C27 C34 . . . 117.2(2) y
N10 C27 C34 . . . 118.4(2) y
N10 C28 N7 . . . 124.4(2) y
N10 C28 C29 . . . 120.0(2) y
N7 C28 C29 . . . 115.50(19) y
N8 C29 C30 . . . 123.5(2) y
N8 C29 C28 . . . 114.6(2) y
C30 C29 C28 . . . 121.9(2) y
C29 C30 C31 . . . 118.3(2) y
C29 C30 H30 . . . 120.9 ?
C31 C30 H30 . . . 120.9 ?
C32 C31 C30 . . . 118.8(2) y
C32 C31 H31 . . . 120.6 ?
C30 C31 H31 . . . 120.6 ?
C33 C32 C31 . . . 119.3(2) y
C33 C32 H32 . . . 120.4 ?
C31 C32 H32 . . . 120.4 ?
N8 C33 C32 . . . 122.7(2) y
N8 C33 H33 . . . 118.7 ?
C32 C33 H33 . . . 118.7 ?
C35 C34 C39 . . . 120.0(2) y
C35 C34 C27 . . . 119.3(2) y
C39 C34 C27 . . . 120.8(2) y
C36 C35 C34 . . . 120.2(3) y
C36 C35 H35 . . . 119.9 ?
C34 C35 H35 . . . 119.9 ?
C37 C36 C35 . . . 118.9(3) y
C37 C36 H36 . . . 120.6 ?
C35 C36 H36 . . . 120.6 ?
C36 C37 C38 . . . 122.2(2) y
C36 C37 BR2 . . . 118.7(2) y
C38 C37 BR2 . . . 119.1(2) y
C37 C38 C39 . . . 118.6(3) y
C37 C38 H38 . . . 120.7 ?
C39 C38 H38 . . . 120.7 ?
C38 C39 C34 . . . 120.2(2) y
C38 C39 H39 . . . 119.9 ?
C34 C39 H39 . . . 119.9 ?
F15 P1 F14 . . . 91.53(12) y
F15 P1 F16 . . . 90.41(11) y
F14 P1 F16 . . . 91.05(10) y
F15 P1 F13 . . . 178.44(11) y
F14 P1 F13 . . . 90.0(1) y
F16 P1 F13 . . . 89.88(10) y
F15 P1 F11 . . . 90.98(11) y
F14 P1 F11 . . . 90.49(11) y
F16 P1 F11 . . . 177.90(11) y
F13 P1 F11 . . . 88.69(9) y
F15 P1 F12 . . . 89.32(10) y
F14 P1 F12 . . . 179.15(10) y
F16 P1 F12 . . . 88.91(9) y
F13 P1 F12 . . . 89.15(8) y
F11 P1 F12 . . . 89.53(9) y
F23 P2 F23 . . 2_765 179.998(1) y
F23 P2 F22 . . . 90.49(11) y
F23 P2 F22 2_765 . . 89.51(11) y
F23 P2 F22 . . 2_765 89.51(11) y
F23 P2 F22 2_765 . 2_765 90.49(11) y
F22 P2 F22 . . 2_765 179.998(2) y
F23 P2 F21 . . . 89.14(13) y
F23 P2 F21 2_765 . . 90.86(13) y
F22 P2 F21 . . . 89.41(9) y
F22 P2 F21 2_765 . . 90.59(9) y
F23 P2 F21 . . 2_765 90.86(13) y
F23 P2 F21 2_765 . 2_765 89.14(13) y
F22 P2 F21 . . 2_765 90.59(9) y
F22 P2 F21 2_765 . 2_765 89.41(9) y
F21 P2 F21 . . 2_765 180 y
F34 P3 F33 . . . 93.9(5) y
F34 P3 F31 . . . 89.8(3) y
F33 P3 F31 . . . 87.6(4) y
F34 P3 F32 . . . 179.4(4) y
F33 P3 F32 . . . 86.3(3) y
F31 P3 F32 . . . 89.6(2) y
F34 P3 F35 . . . 89.4(4) y
F33 P3 F35 . . . 176.1(3) y
F31 P3 F35 . . . 94.4(2) y
F32 P3 F35 . . . 90.43(19) y
N43 C42 C41 . . . 178.1(8) y
C52 C51 H51A . . . 109.5 ?
C52 C51 H51B . . . 109.5 ?
H51A C51 H51B . . . 109.5 ?
C52 C51 H51C . . . 109.5 ?
H51A C51 H51C . . . 109.5 ?
H51B C51 H51C . . . 109.5 ?
N53 C52 C51 . . . 175.00(19) y
N63 C62 C61 . . . 177.90(16) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N2 . . 1.9422(19) y
Cu N7 . . 2.0003(18) y
Cu N3 . . 2.1485(19) y
Cu N1 . . 2.1527(19) y
Cu N6 . . 2.2817(18) y
Cu N8 . . 2.321(2) y
N1 C1 . . 1.339(3) y
N1 C5 . . 1.355(3) y
N2 C6 . . 1.342(3) y
N2 C8 . . 1.342(3) y
N3 C13 . . 1.335(3) y
N3 C9 . . 1.354(3) y
N4 C6 . . 1.319(3) y
N4 C7 . . 1.352(3) y
N5 C8 . . 1.321(3) y
N5 C7 . . 1.348(3) y
N6 C21 . . 1.337(3) y
N6 C25 . . 1.348(3) y
N7 C26 . . 1.344(3) y
N7 C28 . . 1.345(3) y
N8 C33 . . 1.340(3) y
N8 C29 . . 1.344(3) y
N9 C26 . . 1.320(3) y
N9 C27 . . 1.342(3) y
N10 C28 . . 1.322(3) y
N10 C27 . . 1.354(3) y
C1 C2 . . 1.386(4) y
C1 H1 . . 0.95 ?
C2 C3 . . 1.377(4) y
C2 H2 . . 0.95 ?
C3 C4 . . 1.391(4) y
C3 H3 . . 0.95 ?
C4 C5 . . 1.374(3) y
C4 H4 . . 0.95 ?
C5 C6 . . 1.477(3) y
C7 C14 . . 1.465(3) y
C8 C9 . . 1.476(3) y
C9 C10 . . 1.379(3) y
C10 C11 . . 1.385(4) y
C10 H10 . . 0.95 ?
C11 C12 . . 1.380(4) y
C11 H11 . . 0.95 ?
C12 C13 . . 1.388(3) y
C12 H12 . . 0.95 ?
C13 H13 . . 0.95 ?
C14 C15 . . 1.387(4) y
C14 C19 . . 1.387(4) y
C15 C16 . . 1.378(4) y
C15 H15 . . 0.95 ?
C16 C17 . . 1.375(4) y
C16 H16 . . 0.95 ?
C17 C18 . . 1.373(4) y
C17 Br1 . . 1.901(2) y
C18 C19 . . 1.387(3) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
C21 C22 . . 1.389(3) y
C21 H21 . . 0.95 ?
C22 C23 . . 1.382(4) y
C22 H22 . . 0.95 ?
C23 C24 . . 1.390(3) y
C23 H23 . . 0.95 ?
C24 C25 . . 1.381(3) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.480(3) y
C27 C34 . . 1.467(3) y
C28 C29 . . 1.484(3) y
C29 C30 . . 1.381(3) y
C30 C31 . . 1.386(3) y
C30 H30 . . 0.95 ?
C31 C32 . . 1.383(4) y
C31 H31 . . 0.95 ?
C32 C33 . . 1.382(4) y
C32 H32 . . 0.95 ?
C33 H33 . . 0.95 ?
C34 C35 . . 1.392(4) y
C34 C39 . . 1.396(3) y
C35 C36 . . 1.389(4) y
C35 H35 . . 0.95 ?
C36 C37 . . 1.381(4) y
C36 H36 . . 0.95 ?
C37 C38 . . 1.386(4) y
C37 Br2 . . 1.903(2) y
C38 C39 . . 1.389(3) y
C38 H38 . . 0.95 ?
C39 H39 . . 0.95 ?
P1 F15 . . 1.5821(17) y
P1 F14 . . 1.5835(17) y
P1 F16 . . 1.5991(17) y
P1 F13 . . 1.5997(15) y
P1 F11 . . 1.6034(18) y
P1 F12 . . 1.6081(15) y
P2 F23 . . 1.583(2) y
P2 F23 . 2_765 1.583(2) y
P2 F22 . . 1.5916(15) y
P2 F22 . 2_765 1.5916(15) y
P2 F21 . . 1.6009(18) y
P2 F21 . 2_765 1.6010(18) y
P3 F34 . . 1.573(7) y
P3 F33 . . 1.580(7) y
P3 F31 . . 1.604(4) y
P3 F32 . . 1.614(4) y
P3 F35 . . 1.784(4) y
C41 C42 . . 1.468(15) y
C41 H41a . . 0.98 ?
C41 H41b . . 0.98 ?
C41 H41c . . 0.98 ?
C42 N43 . . 1.146(8) y
C51 C52 . . 1.44(2) y
C51 H51a . . 0.98 ?
C51 H51b . . 0.98 ?
C51 H51c . . 0.98 ?
C52 N53 . . 1.03(3) y
C61 C62 . . 1.428(16) y
C61 H61a . . 0.98 ?
C61 H61b . . 0.98 ?
C61 H61c . . 0.98 ?
C62 N63 . . 1.127(17) y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 CU N1 C1 . . . . 178.1(2) n
N7 CU N1 C1 . . . . -4.4(2) n
N3 CU N1 C1 . . . . 167.46(17) n
N6 CU N1 C1 . . . . -81.50(19) n
N8 CU N1 C1 . . . . 69.19(19) n
N2 CU N1 C5 . . . . 2.72(15) n
N7 CU N1 C5 . . . . -179.80(15) n
N3 CU N1 C5 . . . . -7.9(3) n
N6 CU N1 C5 . . . . 103.11(15) n
N8 CU N1 C5 . . . . -106.20(15) n
N3 CU N2 C6 . . . . 173.92(18) n
N1 CU N2 C6 . . . . -1.30(17) n
N6 CU N2 C6 . . . . -96.69(17) n
N8 CU N2 C6 . . . . 82.94(18) n
N3 CU N2 C8 . . . . -5.45(17) n
N1 CU N2 C8 . . . . 179.33(19) n
N6 CU N2 C8 . . . . 83.94(18) n
N8 CU N2 C8 . . . . -96.43(18) n
N2 CU N3 C13 . . . . -177.1(2) n
N7 CU N3 C13 . . . . 5.5(2) n
N1 CU N3 C13 . . . . -166.41(17) n
N6 CU N3 C13 . . . . 81.32(19) n
N8 CU N3 C13 . . . . -69.59(19) n
N2 CU N3 C9 . . . . 6.78(15) n
N7 CU N3 C9 . . . . -170.69(15) n
N1 CU N3 C9 . . . . 17.4(3) n
N6 CU N3 C9 . . . . -94.83(16) n
N8 CU N3 C9 . . . . 114.27(16) n
N2 CU N6 C21 . . . . 2.3(2) n
N7 CU N6 C21 . . . . -177.6(2) n
N3 CU N6 C21 . . . . 79.6(2) n
N1 CU N6 C21 . . . . -76.2(2) n
N8 CU N6 C21 . . . . -176.96(17) n
N2 CU N6 C25 . . . . 174.34(15) n
N7 CU N6 C25 . . . . -5.61(15) n
N3 CU N6 C25 . . . . -108.42(15) n
N1 CU N6 C25 . . . . 95.85(15) n
N8 CU N6 C25 . . . . -4.9(2) n
N3 CU N7 C26 . . . . 91.55(17) n
N1 CU N7 C26 . . . . -92.11(17) n
N6 CU N7 C26 . . . . 2.73(16) n
N8 CU N7 C26 . . . . -176.93(18) n
N3 CU N7 C28 . . . . -90.03(17) n
N1 CU N7 C28 . . . . 86.31(18) n
N6 CU N7 C28 . . . . -178.85(18) n
N8 CU N7 C28 . . . . 1.49(16) n
N2 CU N8 C33 . . . . -1.1(2) n
N7 CU N8 C33 . . . . 178.8(2) n
N3 CU N8 C33 . . . . -79.1(2) n
N1 CU N8 C33 . . . . 75.0(2) n
N6 CU N8 C33 . . . . 178.14(18) n
N2 CU N8 C29 . . . . 176.93(15) n
N7 CU N8 C29 . . . . -3.14(15) n
N3 CU N8 C29 . . . . 98.93(16) n
N1 CU N8 C29 . . . . -106.99(16) n
N6 CU N8 C29 . . . . -3.8(2) n
C5 N1 C1 C2 . . . . 0.2(3) n
CU N1 C1 C2 . . . . -175.00(17) n
N1 C1 C2 C3 . . . . 0.4(4) n
C1 C2 C3 C4 . . . . -0.6(4) n
C2 C3 C4 C5 . . . . 0.3(4) n
C1 N1 C5 C4 . . . . -0.6(3) n
CU N1 C5 C4 . . . . 175.33(19) n
C1 N1 C5 C6 . . . . -179.51(19) n
CU N1 C5 C6 . . . . -3.6(2) n
C3 C4 C5 N1 . . . . 0.3(4) n
C3 C4 C5 C6 . . . . 179.2(2) n
C7 N4 C6 N2 . . . . -0.6(3) n
C7 N4 C6 C5 . . . . 179.9(2) n
C8 N2 C6 N4 . . . . -0.4(3) n
CU N2 C6 N4 . . . . -179.78(17) n
C8 N2 C6 C5 . . . . 179.16(19) n
CU N2 C6 C5 . . . . -0.2(3) n
N1 C5 C6 N4 . . . . -177.8(2) n
C4 C5 C6 N4 . . . . 3.3(4) n
N1 C5 C6 N2 . . . . 2.6(3) n
C4 C5 C6 N2 . . . . -176.3(2) n
C8 N5 C7 N4 . . . . 0.4(3) n
C8 N5 C7 C14 . . . . -177.7(2) n
C6 N4 C7 N5 . . . . 0.6(3) n
C6 N4 C7 C14 . . . . 178.7(2) n
C7 N5 C8 N2 . . . . -1.5(3) n
C7 N5 C8 C9 . . . . 175.9(2) n
C6 N2 C8 N5 . . . . 1.5(3) n
CU N2 C8 N5 . . . . -179.06(18) n
C6 N2 C8 C9 . . . . -176.12(19) n
CU N2 C8 C9 . . . . 3.3(3) n
C13 N3 C9 C10 . . . . -1.3(3) n
CU N3 C9 C10 . . . . 175.3(2) n
C13 N3 C9 C8 . . . . 176.4(2) n
CU N3 C9 C8 . . . . -7.1(2) n
N5 C8 C9 N3 . . . . -174.7(2) n
N2 C8 C9 N3 . . . . 3.0(3) n
N5 C8 C9 C10 . . . . 2.9(4) n
N2 C8 C9 C10 . . . . -179.4(2) n
N3 C9 C10 C11 . . . . 0.7(4) n
C8 C9 C10 C11 . . . . -176.7(2) n
C9 C10 C11 C12 . . . . 0.7(4) n
C10 C11 C12 C13 . . . . -1.3(4) n
C9 N3 C13 C12 . . . . 0.5(3) n
CU N3 C13 C12 . . . . -175.47(17) n
C11 C12 C13 N3 . . . . 0.8(4) n
N5 C7 C14 C15 . . . . 171.3(3) n
N4 C7 C14 C15 . . . . -6.9(4) n
N5 C7 C14 C19 . . . . -6.5(4) n
N4 C7 C14 C19 . . . . 175.2(2) n
C19 C14 C15 C16 . . . . -0.3(5) n
C7 C14 C15 C16 . . . . -178.2(3) n
C14 C15 C16 C17 . . . . 0.4(5) n
C15 C16 C17 C18 . . . . -0.4(5) n
C15 C16 C17 BR1 . . . . -179.4(3) n
C16 C17 C18 C19 . . . . 0.2(4) n
BR1 C17 C18 C19 . . . . 179.24(19) n
C15 C14 C19 C18 . . . . 0.0(4) n
C7 C14 C19 C18 . . . . 177.9(2) n
C17 C18 C19 C14 . . . . 0.0(4) n
C25 N6 C21 C22 . . . . -2.4(3) n
CU N6 C21 C22 . . . . 169.22(17) n
N6 C21 C22 C23 . . . . 0.5(4) n
C21 C22 C23 C24 . . . . 1.7(4) n
C22 C23 C24 C25 . . . . -1.9(4) n
C21 N6 C25 C24 . . . . 2.2(3) n
CU N6 C25 C24 . . . . -170.90(18) n
C21 N6 C25 C26 . . . . -179.48(19) n
CU N6 C25 C26 . . . . 7.4(2) n
C23 C24 C25 N6 . . . . -0.1(4) n
C23 C24 C25 C26 . . . . -178.3(2) n
C27 N9 C26 N7 . . . . -2.1(3) n
C27 N9 C26 C25 . . . . 178.01(19) n
C28 N7 C26 N9 . . . . 1.9(3) n
CU N7 C26 N9 . . . . -179.57(17) n
C28 N7 C26 C25 . . . . -178.18(19) n
CU N7 C26 C25 . . . . 0.3(3) n
N6 C25 C26 N9 . . . . 174.32(19) n
C24 C25 C26 N9 . . . . -7.4(3) n
N6 C25 C26 N7 . . . . -5.6(3) n
C24 C25 C26 N7 . . . . 172.7(2) n
C26 N9 C27 N10 . . . . 0.5(3) n
C26 N9 C27 C34 . . . . -178.7(2) n
C28 N10 C27 N9 . . . . 1.1(3) n
C28 N10 C27 C34 . . . . -179.7(2) n
C27 N10 C28 N7 . . . . -1.3(3) n
C27 N10 C28 C29 . . . . 179.9(2) n
C26 N7 C28 N10 . . . . -0.1(3) n
CU N7 C28 N10 . . . . -178.56(17) n
C26 N7 C28 C29 . . . . 178.74(19) n
CU N7 C28 C29 . . . . 0.2(3) n
C33 N8 C29 C30 . . . . 1.2(3) n
CU N8 C29 C30 . . . . -177.10(19) n
C33 N8 C29 C28 . . . . -177.5(2) n
CU N8 C29 C28 . . . . 4.2(2) n
N10 C28 C29 N8 . . . . 175.7(2) n
N7 C28 C29 N8 . . . . -3.2(3) n
N10 C28 C29 C30 . . . . -3.1(3) n
N7 C28 C29 C30 . . . . 178.0(2) n
N8 C29 C30 C31 . . . . -0.9(4) n
C28 C29 C30 C31 . . . . 177.8(2) n
C29 C30 C31 C32 . . . . -0.1(4) n
C30 C31 C32 C33 . . . . 0.7(4) n
C29 N8 C33 C32 . . . . -0.6(3) n
CU N8 C33 C32 . . . . 177.35(18) n
C31 C32 C33 N8 . . . . -0.3(4) n
N9 C27 C34 C35 . . . . 19.5(3) n
N10 C27 C34 C35 . . . . -159.7(2) n
N9 C27 C34 C39 . . . . -161.0(2) n
N10 C27 C34 C39 . . . . 19.8(3) n
C39 C34 C35 C36 . . . . -0.3(4) n
C27 C34 C35 C36 . . . . 179.2(2) n
C34 C35 C36 C37 . . . . 1.0(4) n
C35 C36 C37 C38 . . . . -0.8(4) n
C35 C36 C37 BR2 . . . . 177.8(2) n
C36 C37 C38 C39 . . . . -0.2(4) n
BR2 C37 C38 C39 . . . . -178.76(18) n
C37 C38 C39 C34 . . . . 1.0(4) n
C35 C34 C39 C38 . . . . -0.8(4) n
C27 C34 C39 C38 . . . . 179.8(2) n
