#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004953.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_7004953
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), 2(C3 H6 O)'
_chemical_formula_sum            'C44 H36 Br2 Cu F12 N10 O2 P2'
_chemical_formula_weight         1250.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.3930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8156(2)
_cell_length_b                   21.3172(4)
_cell_length_c                   16.7458(3)
_cell_measurement_reflns_used    14604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.64
_cell_measurement_theta_min      3.64
_cell_volume                     5265.37(15)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      150(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS Smart 4K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60135
_diffrn_reflns_theta_full        68.88
_diffrn_reflns_theta_max         68.88
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         222
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0617
_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)+(0.1135P)²+16.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                4252
_reflns_number_total             4823
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b613883g.txt
_cod_data_source_block           gar122
_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.

'_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 (131
time).

'_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 (52
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 (90 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.0000 0.26811(3) 0.2500 0.0376(2) Uani 1 2 d S . .
N1 N 0.0773(2) 0.34126(14) 0.31997(17) 0.0405(6) Uani 1 1 d . . .
N2 N 0.1186(2) 0.26563(13) 0.20853(17) 0.0353(6) Uani 1 1 d . . .
N3 N -0.0177(2) 0.19687(15) 0.15224(18) 0.0447(7) Uani 1 1 d . . .
N4 N 0.27179(19) 0.29654(14) 0.21956(16) 0.0367(6) Uani 1 1 d . . .
N5 N 0.2148(2) 0.22359(14) 0.11893(18) 0.0402(7) Uani 1 1 d . . .
C1 C 0.0489(3) 0.3818(2) 0.3732(2) 0.0501(9) Uani 1 1 d . . .
H1 H -0.0134 0.3820 0.3824 0.060 Uiso 1 1 calc R . .
C2 C 0.1069(3) 0.4232(2) 0.4152(2) 0.0551(10) Uani 1 1 d . . .
H2 H 0.0848 0.4511 0.4531 0.066 Uiso 1 1 calc R . .
C3 C 0.1973(3) 0.42380(19) 0.4017(2) 0.0523(9) Uani 1 1 d . . .
H3 H 0.2383 0.4516 0.4307 0.063 Uiso 1 1 calc R . .
C4 C 0.2274(3) 0.38322(17) 0.3452(2) 0.0430(8) Uani 1 1 d . . .
H4 H 0.2890 0.3831 0.3338 0.052 Uiso 1 1 calc R . .
C5 C 0.1653(2) 0.34304(16) 0.30603(19) 0.0363(7) Uani 1 1 d . . .
C6 C 0.1888(2) 0.29982(15) 0.24186(19) 0.0347(7) Uani 1 1 d . . .
C7 C 0.2824(2) 0.25825(17) 0.1572(2) 0.0387(7) Uani 1 1 d . . .
C8 C 0.1363(2) 0.22759(16) 0.1478(2) 0.0369(7) Uani 1 1 d . . .
C9 C 0.0583(2) 0.18877(18) 0.1154(2) 0.0418(8) Uani 1 1 d . . .
C10 C 0.0658(3) 0.1466(2) 0.0533(3) 0.0560(10) Uani 1 1 d . . .
H10 H 0.1204 0.1429 0.0282 0.067 Uiso 1 1 calc R . .
C11 C -0.0092(4) 0.1099(3) 0.0290(3) 0.0750(14) Uani 1 1 d . . .
H11 H -0.0066 0.0799 -0.0127 0.090 Uiso 1 1 calc R . .
C12 C -0.0882(4) 0.1177(3) 0.0665(4) 0.0797(16) Uani 1 1 d . . .
H12 H -0.1403 0.0931 0.0507 0.096 Uiso 1 1 calc R . .
C13 C -0.0901(3) 0.1622(2) 0.1277(3) 0.0626(11) Uani 1 1 d . . .
H13 H -0.1446 0.1678 0.1526 0.075 Uiso 1 1 calc R . .
C14 C 0.3724(3) 0.2518(2) 0.1296(2) 0.0439(8) Uani 1 1 d . . .
C15 C 0.4428(3) 0.2918(2) 0.1566(3) 0.0551(10) Uani 1 1 d . . .
H15 H 0.4318 0.3250 0.1923 0.066 Uiso 1 1 calc R . .
C16 C 0.5282(3) 0.2840(3) 0.1324(3) 0.0675(13) Uani 1 1 d . . .
H16 H 0.5760 0.3114 0.1514 0.081 Uiso 1 1 calc R . .
C17 C 0.5435(3) 0.2363(2) 0.0807(3) 0.0608(12) Uani 1 1 d . . .
C18 C 0.4750(3) 0.1959(3) 0.0526(3) 0.0717(14) Uani 1 1 d . . .
H18 H 0.4868 0.1628 0.0170 0.086 Uiso 1 1 calc R . .
C19 C 0.3895(3) 0.2040(2) 0.0767(3) 0.0577(11) Uani 1 1 d . . .
H19 H 0.3418 0.1767 0.0571 0.069 Uiso 1 1 calc R . .
Br1 Br 0.66067(3) 0.22643(4) 0.04540(4) 0.0862(3) Uani 1 1 d . . .
P1 P 0.22217(9) 0.44218(5) 0.08111(6) 0.0595(3) Uani 1 1 d . . .
F11 F 0.1490(9) 0.4462(5) 0.0160(7) 0.117(5) Uani 0.50 1 d P A -1
F12 F 0.2240(17) 0.5190(11) 0.0933(16) 0.070(3) Uani 0.50 1 d P A -1
F13 F 0.2978(8) 0.4617(4) 0.0114(5) 0.106(3) Uani 0.50 1 d P A -1
F14 F 0.2440(8) 0.3716(3) 0.0643(4) 0.100(3) Uani 0.50 1 d P A -1
F15 F 0.1679(9) 0.4342(8) 0.1502(8) 0.104(5) Uani 0.50 1 d P A -1
F16 F 0.3139(7) 0.4414(4) 0.1460(5) 0.085(3) Uani 0.50 1 d P A -1
F111 F 0.1151(6) 0.4612(4) 0.0492(6) 0.083(3) Uani 0.50 1 d P A -2
F112 F 0.2468(16) 0.5098(10) 0.0819(14) 0.089(5) Uani 0.50 1 d P A -2
F113 F 0.2366(7) 0.4341(3) -0.0089(4) 0.084(2) Uani 0.50 1 d P A -2
F114 F 0.1778(4) 0.3698(3) 0.0821(3) 0.0574(13) Uani 0.50 1 d P A -2
F115 F 0.1970(10) 0.4415(6) 0.1712(7) 0.093(4) Uani 0.50 1 d P A -2
F116 F 0.3148(6) 0.4170(5) 0.1081(6) 0.096(3) Uani 0.50 1 d P A -2
C21 C 0.3842(10) 0.0883(7) 0.271(2) 0.32(2) Uani 0.717(5) 1 d P B -1
H21A H 0.4248 0.1173 0.2469 0.487 Uiso 0.717(5) 1 calc PR B -1
H21B H 0.3927 0.0458 0.2509 0.487 Uiso 0.717(5) 1 calc PR B -1
H21C H 0.3980 0.0886 0.3297 0.487 Uiso 0.717(5) 1 calc PR B -1
C22 C 0.2987(6) 0.1060(3) 0.2530(4) 0.078(2) Uani 0.717(5) 1 d P B -1
C23 C 0.2324(19) 0.0602(6) 0.2079(8) 0.253(15) Uani 0.717(5) 1 d P B -1
H23A H 0.1708 0.0773 0.2055 0.379 Uiso 0.717(5) 1 calc PR B -1
H23B H 0.2345 0.0198 0.2360 0.379 Uiso 0.717(5) 1 calc PR B -1
H23C H 0.2496 0.0541 0.1533 0.379 Uiso 0.717(5) 1 calc PR B -1
O24 O 0.2630(4) 0.1502(2) 0.2694(3) 0.0759(15) Uani 0.717(5) 1 d P B -1
O34 O 0.0540(7) 0.9260(6) 0.1884(7) 0.061(3) Uani 0.283(5) 1 d P B -2
C32 C 0.0452(12) 0.9690(9) 0.2262(12) 0.047(5) Uani 0.283(5) 1 d P B -2
C31 C 0.092(2) 1.0263(12) 0.2202(16) 0.109(9) Uani 0.283(5) 1 d P B -2
H31A H 0.1239 1.0368 0.2724 0.164 Uiso 0.283(5) 1 calc PR B -2
H31B H 0.0483 1.0596 0.2040 0.164 Uiso 0.283(5) 1 calc PR B -2
H31C H 0.1356 1.0223 0.1801 0.164 Uiso 0.283(5) 1 calc PR B -2
C33 C -0.0104(14) 0.9629(10) 0.2920(14) 0.058(6) Uani 0.283(5) 1 d P B -2
H33A H -0.0735 0.9725 0.2732 0.087 Uiso 0.283(5) 1 calc PR B -2
H33B H 0.0110 0.9921 0.3348 0.087 Uiso 0.283(5) 1 calc PR B -2
H33C H -0.0064 0.9198 0.3125 0.087 Uiso 0.283(5) 1 calc PR B -2
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'
O O 0.0492 0.0322 '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 CU1 N2 . . 2 176.89(16) y
N2 CU1 N1 . . 2 105.68(11) y
N2 CU1 N1 2 . 2 76.59(11) y
N2 CU1 N1 . . . 76.59(11) y
N2 CU1 N1 2 . . 105.68(11) y
N1 CU1 N1 2 . . 90.00(16) y
N2 CU1 N3 . . . 76.58(11) y
N2 CU1 N3 2 . . 101.25(11) y
N1 CU1 N3 2 . . 94.14(11) y
N1 CU1 N3 . . . 152.98(11) y
N2 CU1 N3 . . 2 101.25(11) y
N2 CU1 N3 2 . 2 76.58(11) y
N1 CU1 N3 2 . 2 152.98(11) y
N1 CU1 N3 . . 2 94.14(11) y
N3 CU1 N3 . . 2 94.17(17) y
C1 N1 C5 . . . 117.9(3) y
C1 N1 CU1 . . . 129.1(3) y
C5 N1 CU1 . . . 113.0(2) y
C8 N2 C6 . . . 116.3(3) y
C8 N2 CU1 . . . 122.1(2) y
C6 N2 CU1 . . . 121.6(2) y
C13 N3 C9 . . . 118.1(4) y
C13 N3 CU1 . . . 129.7(3) y
C9 N3 CU1 . . . 112.2(2) y
C6 N4 C7 . . . 115.6(3) y
C8 N5 C7 . . . 115.8(3) y
N1 C1 C2 . . . 122.3(4) y
N1 C1 H1 . . . 118.9 ?
C2 C1 H1 . . . 118.9 ?
C3 C2 C1 . . . 119.3(4) y
C3 C2 H2 . . . 120.3 ?
C1 C2 H2 . . . 120.3 ?
C2 C3 C4 . . . 119.1(4) y
C2 C3 H3 . . . 120.4 ?
C4 C3 H3 . . . 120.4 ?
C5 C4 C3 . . . 118.0(4) y
C5 C4 H4 . . . 121 ?
C3 C4 H4 . . . 121 ?
N1 C5 C4 . . . 123.3(3) y
N1 C5 C6 . . . 113.9(3) y
C4 C5 C6 . . . 122.7(3) y
N4 C6 N2 . . . 123.9(3) y
N4 C6 C5 . . . 121.8(3) y
N2 C6 C5 . . . 114.4(3) y
N4 C7 N5 . . . 124.2(3) y
N4 C7 C14 . . . 118.7(3) y
N5 C7 C14 . . . 117.1(3) y
N5 C8 N2 . . . 124.3(3) y
N5 C8 C9 . . . 121.3(3) y
N2 C8 C9 . . . 114.4(3) y
N3 C9 C10 . . . 123.8(3) y
N3 C9 C8 . . . 114.7(3) y
C10 C9 C8 . . . 121.5(3) y
C9 C10 C11 . . . 117.8(4) y
C9 C10 H10 . . . 121.1 ?
C11 C10 H10 . . . 121.1 ?
C10 C11 C12 . . . 119.0(4) y
C10 C11 H11 . . . 120.5 ?
C12 C11 H11 . . . 120.5 ?
C11 C12 C13 . . . 119.3(4) y
C11 C12 H12 . . . 120.4 ?
C13 C12 H12 . . . 120.4 ?
N3 C13 C12 . . . 122.0(4) y
N3 C13 H13 . . . 119 ?
C12 C13 H13 . . . 119 ?
C19 C14 C15 . . . 118.7(4) y
C19 C14 C7 . . . 119.9(4) y
C15 C14 C7 . . . 121.4(4) y
C16 C15 C14 . . . 120.9(4) y
C16 C15 H15 . . . 119.5 ?
C14 C15 H15 . . . 119.5 ?
C17 C16 C15 . . . 119.2(4) y
C17 C16 H16 . . . 120.4 ?
C15 C16 H16 . . . 120.4 ?
C16 C17 C18 . . . 121.3(4) y
C16 C17 BR1 . . . 119.4(3) y
C18 C17 BR1 . . . 119.3(3) y
C19 C18 C17 . . . 119.2(4) y
C19 C18 H18 . . . 120.4 ?
C17 C18 H18 . . . 120.4 ?
C18 C19 C14 . . . 120.5(4) y
C18 C19 H19 . . . 119.7 ?
C14 C19 H19 . . . 119.7 ?
F11 P1 F15 . . . 99.7(8) y
F11 P1 F112 . . . 96.50(11) y
F15 P1 F112 . . . 104.8(1) y
F11 P1 F116 . . . 146.6(7) y
F15 P1 F116 . . . 105.8(6) y
F112 P1 F116 . . . 97.3(1) y
F11 P1 F113 . . . 56.2(6) y
F15 P1 F113 . . . 151.8(6) y
F112 P1 F113 . . . 93.4(9) y
F116 P1 F113 . . . 92.7(6) y
F11 P1 F14 . . . 94.2(5) y
F15 P1 F14 . . . 99.6(8) y
F112 P1 F14 . . . 151.2(9) y
F116 P1 F14 . . . 60.9(6) y
F113 P1 F14 . . . 70.7(4) y
F11 P1 F115 . . . 118.9(8) y
F15 P1 F115 . . . 20.4(7) y
F112 P1 F115 . . . 94.6(1) y
F116 P1 F115 . . . 90.0(6) y
F113 P1 F115 . . . 171.1(6) y
F14 P1 F115 . . . 103.4(6) y
F11 P1 F12 . . . 92.10(11) y
F15 P1 F12 . . . 91.2(1) y
F112 P1 F12 . . . 15.30(13) y
F116 P1 F12 . . . 108.3(1) y
F113 P1 F12 . . . 103.2(9) y
F14 P1 F12 . . . 166.4(9) y
F115 P1 F12 . . . 83.9(1) y
F11 P1 F16 . . . 172.3(7) y
F15 P1 F16 . . . 87.7(6) y
F112 P1 F16 . . . 79.6(1) y
F116 P1 F16 . . . 29.6(4) y
F113 P1 F16 . . . 117.1(5) y
F14 P1 F16 . . . 86.5(4) y
F115 P1 F16 . . . 68.2(6) y
F12 P1 F16 . . . 85.7(1) y
F11 P1 F111 . . . 30.3(6) y
F15 P1 F111 . . . 73.1(6) y
F112 P1 F111 . . . 89.5(9) y
F116 P1 F111 . . . 173.1(5) y
F113 P1 F111 . . . 86.0(5) y
F14 P1 F111 . . . 112.3(5) y
F115 P1 F111 . . . 90.3(6) y
F12 P1 F111 . . . 78.6(1) y
F16 P1 F111 . . . 154.7(5) y
F11 P1 F114 . . . 78.3(5) y
F15 P1 F114 . . . 69.1(7) y
F112 P1 F114 . . . 171.0(8) y
F116 P1 F114 . . . 90.9(4) y
F113 P1 F114 . . . 89.9(4) y
F14 P1 F114 . . . 37.6(4) y
F115 P1 F114 . . . 81.6(5) y
F12 P1 F114 . . . 155.9(8) y
F16 P1 F114 . . . 106.4(4) y
F111 P1 F114 . . . 82.3(4) y
F11 P1 F13 . . . 88.0(7) y
F15 P1 F13 . . . 169.2(7) y
F112 P1 F13 . . . 66.5(8) y
F116 P1 F13 . . . 70.1(5) y
F113 P1 F13 . . . 38.7(4) y
F14 P1 F13 . . . 87.3(5) y
F115 P1 F13 . . . 149.5(7) y
F12 P1 F13 . . . 80.9(8) y
F16 P1 F13 . . . 84.4(5) y
F111 P1 F13 . . . 112.2(5) y
F114 P1 F13 . . . 120.2(4) y
O24 C22 C21 . . . 129.70(15) y
O24 C22 C23 . . . 111.10(11) y
C21 C22 C23 . . . 119.00(15) y
O34 C32 C31 . . . 126(2) y
O34 C32 C33 . . . 117(2) y
C31 C32 C33 . . . 117(2) y
C32 C31 H31A . . . 109.5 ?
C32 C31 H31B . . . 109.5 ?
H31A C31 H31B . . . 109.5 ?
C32 C31 H31C . . . 109.5 ?
H31A C31 H31C . . . 109.5 ?
H31B C31 H31C . . . 109.5 ?
C32 C33 H33A . . . 109.5 ?
C32 C33 H33B . . . 109.5 ?
H33A C33 H33B . . . 109.5 ?
C32 C33 H33C . . . 109.5 ?
H33A C33 H33C . . . 109.5 ?
H33B C33 H33C . . . 109.5 ?
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
Cu1 N2 . . 1.951(3) y
Cu1 N2 . 2 1.951(3) y
Cu1 N1 . 2 2.205(3) y
Cu1 N1 . . 2.205(3) y
Cu1 N3 . . 2.230(3) y
Cu1 N3 . 2 2.230(3) y
N1 C1 . . 1.337(5) y
N1 C5 . . 1.347(4) y
N2 C8 . . 1.346(5) y
N2 C6 . . 1.346(4) y
N3 C13 . . 1.336(5) y
N3 C9 . . 1.346(5) y
N4 C6 . . 1.321(4) y
N4 C7 . . 1.346(5) y
N5 C8 . . 1.303(5) y
N5 C7 . . 1.357(5) y
C1 C2 . . 1.379(6) y
C1 H1 . . 0.95 ?
C2 C3 . . 1.379(6) y
C2 H2 . . 0.95 ?
C3 C4 . . 1.386(5) y
C3 H3 . . 0.95 ?
C4 C5 . . 1.377(5) y
C4 H4 . . 0.95 ?
C5 C6 . . 1.482(5) y
C7 C14 . . 1.457(5) y
C8 C9 . . 1.482(5) y
C9 C10 . . 1.387(5) y
C10 C11 . . 1.388(6) y
C10 H10 . . 0.95 ?
C11 C12 . . 1.389(8) y
C11 H11 . . 0.95 ?
C12 C13 . . 1.398(8) y
C12 H12 . . 0.95 ?
C13 H13 . . 0.95 ?
C14 C19 . . 1.390(6) y
C14 C15 . . 1.390(6) y
C15 C16 . . 1.373(6) y
C15 H15 . . 0.95 ?
C16 C17 . . 1.369(7) y
C16 H16 . . 0.95 ?
C17 C18 . . 1.380(7) y
C17 Br1 . . 1.898(4) y
C18 C19 . . 1.376(6) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
P1 F11 . . 1.466(9) y
P1 F15 . . 1.480(13) y
P1 F112 . . 1.49(2) y
P1 F116 . . 1.503(8) y
P1 F113 . . 1.552(6) y
P1 F14 . . 1.570(6) y
P1 F115 . . 1.587(12) y
P1 F12 . . 1.65(2) y
P1 F16 . . 1.658(9) y
P1 F111 . . 1.676(9) y
P1 F114 . . 1.677(5) y
P1 F13 . . 1.743(8) y
C21 C22 . . 1.330(18) y
C21 H21a . . 0.98 ?
C21 H21b . . 0.98 ?
C21 H21c . . 0.98 ?
C22 O24 . . 1.127(8) y
C22 C23 . . 1.53(2) y
C23 H23a . . 0.98 ?
C23 H23b . . 0.98 ?
C23 H23c . . 0.98 ?
O34 C32 . . 1.13(2) y
C32 C31 . . 1.41(3) y
C32 C33 . . 1.44(2) y
C31 H31a . . 0.98 ?
C31 H31b . . 0.98 ?
C31 H31c . . 0.98 ?
C33 H33a . . 0.98 ?
C33 H33b . . 0.98 ?
C33 H33c . . 0.98 ?
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 CU1 N1 C1 . . . . 174.8(3) n
N2 CU1 N1 C1 2 . . . -7.4(3) n
N1 CU1 N1 C1 2 . . . 68.6(3) n
N3 CU1 N1 C1 . . . . 167.8(3) n
N3 CU1 N1 C1 2 . . . -84.6(3) n
N2 CU1 N1 C5 . . . . -6.3(2) n
N2 CU1 N1 C5 2 . . . 171.5(2) n
N1 CU1 N1 C5 2 . . . -112.4(3) n
N3 CU1 N1 C5 . . . . -13.3(4) n
N3 CU1 N1 C5 2 . . . 94.3(2) n
N2 CU1 N2 C8 2 . . . 46.1(3) n
N1 CU1 N2 C8 2 . . . -90.6(3) n
N1 CU1 N2 C8 . . . . -176.8(3) n
N3 CU1 N2 C8 . . . . 0.0(3) n
N3 CU1 N2 C8 2 . . . 91.6(3) n
N2 CU1 N2 C6 2 . . . -130.7(2) n
N1 CU1 N2 C6 2 . . . 92.6(3) n
N1 CU1 N2 C6 . . . . 6.5(2) n
N3 CU1 N2 C6 . . . . -176.8(3) n
N3 CU1 N2 C6 2 . . . -85.1(3) n
N2 CU1 N3 C13 . . . . 178.4(4) n
N2 CU1 N3 C13 2 . . . 0.7(4) n
N1 CU1 N3 C13 2 . . . -76.4(4) n
N1 CU1 N3 C13 . . . . -174.6(4) n
N3 CU1 N3 C13 2 . . . 77.8(4) n
N2 CU1 N3 C9 . . . . -0.4(2) n
N2 CU1 N3 C9 2 . . . -178.1(3) n
N1 CU1 N3 C9 2 . . . 104.7(3) n
N1 CU1 N3 C9 . . . . 6.6(4) n
N3 CU1 N3 C9 2 . . . -101.0(3) n
C5 N1 C1 C2 . . . . -2.0(6) n
CU1 N1 C1 C2 . . . . 176.9(3) n
N1 C1 C2 C3 . . . . 0.8(6) n
C1 C2 C3 C4 . . . . 0.9(6) n
C2 C3 C4 C5 . . . . -1.3(6) n
C1 N1 C5 C4 . . . . 1.7(5) n
CU1 N1 C5 C4 . . . . -177.4(3) n
C1 N1 C5 C6 . . . . -175.6(3) n
CU1 N1 C5 C6 . . . . 5.3(3) n
C3 C4 C5 N1 . . . . 0.0(5) n
C3 C4 C5 C6 . . . . 177.0(3) n
C7 N4 C6 N2 . . . . 3.1(5) n
C7 N4 C6 C5 . . . . -176.0(3) n
C8 N2 C6 N4 . . . . -1.7(5) n
CU1 N2 C6 N4 . . . . 175.2(2) n
C8 N2 C6 C5 . . . . 177.4(3) n
CU1 N2 C6 C5 . . . . -5.6(4) n
N1 C5 C6 N4 . . . . 178.7(3) n
C4 C5 C6 N4 . . . . 1.4(5) n
N1 C5 C6 N2 . . . . -0.5(4) n
C4 C5 C6 N2 . . . . -177.8(3) n
C6 N4 C7 N5 . . . . -1.1(5) n
C6 N4 C7 C14 . . . . -179.5(3) n
C8 N5 C7 N4 . . . . -2.1(5) n
C8 N5 C7 C14 . . . . 176.3(3) n
C7 N5 C8 N2 . . . . 3.7(5) n
C7 N5 C8 C9 . . . . -175.6(3) n
C6 N2 C8 N5 . . . . -1.9(5) n
CU1 N2 C8 N5 . . . . -178.9(3) n
C6 N2 C8 C9 . . . . 177.4(3) n
CU1 N2 C8 C9 . . . . 0.4(4) n
C13 N3 C9 C10 . . . . 0.1(6) n
CU1 N3 C9 C10 . . . . 179.1(3) n
C13 N3 C9 C8 . . . . -178.2(4) n
CU1 N3 C9 C8 . . . . 0.8(4) n
N5 C8 C9 N3 . . . . 178.5(3) n
N2 C8 C9 N3 . . . . -0.8(5) n
N5 C8 C9 C10 . . . . 0.2(6) n
N2 C8 C9 C10 . . . . -179.2(4) n
N3 C9 C10 C11 . . . . -1.2(7) n
C8 C9 C10 C11 . . . . 177.0(4) n
C9 C10 C11 C12 . . . . 1.1(8) n
C10 C11 C12 C13 . . . . -0.1(9) n
C9 N3 C13 C12 . . . . 1.0(7) n
CU1 N3 C13 C12 . . . . -177.7(4) n
C11 C12 C13 N3 . . . . -1.0(9) n
N4 C7 C14 C19 . . . . 167.2(4) n
N5 C7 C14 C19 . . . . -11.2(6) n
N4 C7 C14 C15 . . . . -11.2(6) n
N5 C7 C14 C15 . . . . 170.4(4) n
C19 C14 C15 C16 . . . . -0.7(7) n
C7 C14 C15 C16 . . . . 177.7(5) n
C14 C15 C16 C17 . . . . 0.4(8) n
C15 C16 C17 C18 . . . . -0.2(9) n
C15 C16 C17 BR1 . . . . 178.7(4) n
C16 C17 C18 C19 . . . . 0.4(9) n
BR1 C17 C18 C19 . . . . -178.5(4) n
C17 C18 C19 C14 . . . . -0.8(9) n
C15 C14 C19 C18 . . . . 1.0(7) n
C7 C14 C19 C18 . . . . -177.5(5) n
