#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:32:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004951.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_7004951
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 Ni N10, 2(F6 P), (C2 H3 N)'
_chemical_formula_sum            'C40 H27 Br2 F12 N11 Ni P2'
_chemical_formula_weight         1170.20
_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                91.0860(10)
_cell_angle_beta                 102.3480(10)
_cell_angle_gamma                91.9730(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5536(2)
_cell_length_b                   13.6850(2)
_cell_length_c                   18.9796(3)
_cell_measurement_reflns_used    6288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.92
_cell_measurement_theta_min      2.38
_cell_volume                     2168.21(7)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26398
_diffrn_reflns_theta_full        73.11
_diffrn_reflns_theta_max         73.11
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  0.6700
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5242
_reflns_number_total             8310
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b613883g.txt
_cod_data_source_block           gary61
_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 (145
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 (83
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               7004951
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
Ni Ni 0.80346(9) 0.74084(5) 0.75813(4) 0.01702(18) Uani 1 1 d . . .
N1 N 1.0083(4) 0.6890(3) 0.72254(18) 0.0164(8) Uani 1 1 d . . .
N2 N 0.7467(4) 0.7588(3) 0.65263(18) 0.0195(8) Uani 1 1 d . . .
N3 N 0.5755(4) 0.8086(3) 0.74101(19) 0.0165(8) Uani 1 1 d . . .
N5 N 0.5734(5) 0.8169(3) 0.5508(2) 0.0255(9) Uani 1 1 d . . .
N4 N 0.8108(5) 0.7365(3) 0.53845(19) 0.0253(9) Uani 1 1 d . . .
N6 N 0.7106(4) 0.5943(3) 0.76787(18) 0.0173(8) Uani 1 1 d . . .
N7 N 0.8559(4) 0.7210(3) 0.86403(19) 0.0196(8) Uani 1 1 d . . .
N8 N 0.9212(4) 0.8778(3) 0.80254(19) 0.0175(8) Uani 1 1 d . . .
N10 N 0.9665(4) 0.7808(3) 0.98207(18) 0.0173(8) Uani 1 1 d . . .
N9 N 0.8427(4) 0.6197(3) 0.96112(18) 0.0185(8) Uani 1 1 d . . .
C1 C 1.1433(5) 0.6584(3) 0.7626(2) 0.0204(10) Uani 1 1 d . . .
H1 H 1.1570 0.6612 0.8136 0.024 Uiso 1 1 calc R . .
C2 C 1.2656(6) 0.6224(3) 0.7329(2) 0.0254(11) Uani 1 1 d . . .
H2 H 1.3618 0.6022 0.7631 0.031 Uiso 1 1 calc R . .
C3 C 1.2447(6) 0.6166(4) 0.6587(2) 0.0285(12) Uani 1 1 d . . .
H3 H 1.3251 0.5900 0.6372 0.034 Uiso 1 1 calc R . .
C4 C 1.1067(6) 0.6496(4) 0.6163(2) 0.0288(12) Uani 1 1 d . . .
H4 H 1.0915 0.6476 0.5652 0.035 Uiso 1 1 calc R . .
C5 C 0.9902(6) 0.6860(3) 0.6492(2) 0.0202(10) Uani 1 1 d . . .
C6 C 0.8423(5) 0.7279(3) 0.6091(2) 0.0198(10) Uani 1 1 d . . .
C7 C 0.6753(6) 0.7819(4) 0.5107(2) 0.0252(11) Uani 1 1 d . . .
C8 C 0.6145(6) 0.8017(3) 0.6201(2) 0.0207(10) Uani 1 1 d . . .
C9 C 0.5169(5) 0.8341(3) 0.6720(2) 0.0191(10) Uani 1 1 d . . .
C10 C 0.3789(6) 0.8850(4) 0.6501(3) 0.0287(12) Uani 1 1 d . . .
H10 H 0.3424 0.9009 0.6010 0.034 Uiso 1 1 calc R . .
C11 C 0.2944(6) 0.9125(4) 0.7025(3) 0.0312(12) Uani 1 1 d . . .
H11 H 0.2004 0.9490 0.6904 0.037 Uiso 1 1 calc R . .
C12 C 0.3528(6) 0.8845(3) 0.7724(3) 0.0275(12) Uani 1 1 d . . .
H12 H 0.2959 0.8998 0.8088 0.033 Uiso 1 1 calc R . .
C13 C 0.4931(6) 0.8345(3) 0.7902(2) 0.0211(10) Uani 1 1 d . . .
H13 H 0.5320 0.8182 0.8391 0.025 Uiso 1 1 calc R . .
C14 C 0.6339(6) 0.7977(4) 0.4331(2) 0.0245(11) Uani 1 1 d . . .
C15 C 0.7269(6) 0.7575(4) 0.3877(2) 0.0311(13) Uani 1 1 d . . .
H15 H 0.8142 0.7181 0.4072 0.037 Uiso 1 1 calc R . .
C16 C 0.6910(6) 0.7755(4) 0.3149(2) 0.0310(12) Uani 1 1 d . . .
H16 H 0.7534 0.7483 0.2842 0.037 Uiso 1 1 calc R . .
C17 C 0.5659(6) 0.8322(4) 0.2870(2) 0.0275(12) Uani 1 1 d . . .
C18 C 0.4710(7) 0.8720(4) 0.3303(3) 0.0369(14) Uani 1 1 d . . .
H18 H 0.3829 0.9104 0.3101 0.044 Uiso 1 1 calc R . .
C19 C 0.5071(6) 0.8547(4) 0.4029(3) 0.0339(13) Uani 1 1 d . . .
H19 H 0.4437 0.8823 0.4330 0.041 Uiso 1 1 calc R . .
Br1 Br 0.51660(7) 0.85586(4) 0.18669(3) 0.03590(17) Uani 1 1 d . . .
C21 C 0.6348(5) 0.5313(3) 0.7156(2) 0.0193(10) Uani 1 1 d . . .
H21 H 0.6275 0.5484 0.6667 0.023 Uiso 1 1 calc R . .
C22 C 0.5674(6) 0.4432(3) 0.7295(2) 0.0245(11) Uani 1 1 d . . .
H22 H 0.5146 0.4007 0.6909 0.029 Uiso 1 1 calc R . .
C23 C 0.5771(6) 0.4164(3) 0.8012(2) 0.0247(11) Uani 1 1 d . . .
H23 H 0.5284 0.3567 0.8121 0.030 Uiso 1 1 calc R . .
C24 C 0.6601(6) 0.4797(3) 0.8560(2) 0.0226(11) Uani 1 1 d . . .
H24 H 0.6719 0.4634 0.9052 0.027 Uiso 1 1 calc R . .
C25 C 0.7241(5) 0.5657(3) 0.8372(2) 0.0164(10) Uani 1 1 d . . .
C26 C 0.8117(5) 0.6385(3) 0.8916(2) 0.0166(10) Uani 1 1 d . . .
C27 C 0.9203(5) 0.6943(3) 1.0046(2) 0.0194(10) Uani 1 1 d . . .
C28 C 0.9326(5) 0.7899(3) 0.9110(2) 0.0167(9) Uani 1 1 d . . .
C29 C 0.9740(5) 0.8797(3) 0.8756(2) 0.0189(10) Uani 1 1 d . . .
C30 C 1.0570(5) 0.9596(3) 0.9138(2) 0.0217(10) Uani 1 1 d . . .
H30 H 1.0933 0.9582 0.9647 0.026 Uiso 1 1 calc R . .
C31 C 1.0858(6) 1.0413(3) 0.8762(3) 0.0262(11) Uani 1 1 d . . .
H31 H 1.1429 1.0970 0.9009 0.031 Uiso 1 1 calc R . .
C32 C 1.0306(6) 1.0411(3) 0.8022(2) 0.0234(11) Uani 1 1 d . . .
H32 H 1.0480 1.0968 0.7754 0.028 Uiso 1 1 calc R . .
C33 C 0.9489(6) 0.9576(3) 0.7678(2) 0.0218(10) Uani 1 1 d . . .
H33 H 0.9112 0.9578 0.7169 0.026 Uiso 1 1 calc R . .
C34 C 0.9537(5) 0.6771(3) 1.0825(2) 0.0180(10) Uani 1 1 d . . .
C35 C 0.8656(6) 0.6049(4) 1.1094(3) 0.0292(12) Uani 1 1 d . . .
H35 H 0.7847 0.5670 1.0773 0.035 Uiso 1 1 calc R . .
C36 C 0.8953(6) 0.5880(4) 1.1827(3) 0.0304(12) Uani 1 1 d . . .
H36 H 0.8343 0.5395 1.2013 0.036 Uiso 1 1 calc R . .
C37 C 1.0169(6) 0.6437(4) 1.2287(2) 0.0291(12) Uani 1 1 d . . .
C38 C 1.1061(6) 0.7155(4) 1.2031(2) 0.0271(12) Uani 1 1 d . . .
H38 H 1.1878 0.7527 1.2353 0.033 Uiso 1 1 calc R . .
C39 C 1.0743(6) 0.7323(3) 1.1296(2) 0.0238(11) Uani 1 1 d . . .
H39 H 1.1346 0.7814 1.1112 0.029 Uiso 1 1 calc R . .
Br2 Br 1.06294(8) 0.61520(5) 1.32809(3) 0.04438(19) Uani 1 1 d . . .
P1 P 0.0688(3) 0.9787(2) 0.44233(15) 0.0331(7) Uani 0.50 1 d P A -1
F11 F -0.0056(10) 0.9240(5) 0.3654(4) 0.0438(19) Uani 0.50 1 d P A -1
F12 F 0.2306(8) 0.9916(5) 0.4170(4) 0.0544(19) Uani 0.50 1 d P A -1
F13 F 0.0220(7) 1.0825(4) 0.4066(3) 0.0379(15) Uani 0.50 1 d P A -1
F14 F 0.1147(9) 0.8754(5) 0.4756(4) 0.059(2) Uani 0.50 1 d P A -1
F15 F 0.1172(5) 1.0317(3) 0.5270(2) 0.0823(14) Uani 1 1 d . A -1
P2 P 0.40218(16) 0.70290(10) 0.96750(6) 0.0257(3) Uani 1 1 d . . .
F21 F 0.2352(3) 0.6421(2) 0.95430(17) 0.0421(8) Uani 1 1 d . . .
F22 F 0.4417(3) 0.6495(2) 0.89765(15) 0.0375(8) Uani 1 1 d . . .
F23 F 0.3140(3) 0.7865(2) 0.91617(15) 0.0346(7) Uani 1 1 d . . .
F24 F 0.3611(4) 0.7583(3) 1.03531(16) 0.0627(11) Uani 1 1 d . . .
F25 F 0.4891(4) 0.6203(3) 1.01649(17) 0.0561(10) Uani 1 1 d . . .
F26 F 0.5680(4) 0.7652(2) 0.97768(17) 0.0461(9) Uani 1 1 d . . .
P3 P 0.5000 0.5000 0.5000 0.0401(6) Uani 1 2 d S . .
F31 F 0.5582(4) 0.5591(2) 0.43804(15) 0.0570(10) Uani 1 1 d . . .
F32 F 0.3183(4) 0.5095(3) 0.45972(18) 0.0655(11) Uani 1 1 d . . .
F33 F 0.5055(4) 0.3996(2) 0.45515(16) 0.0562(10) Uani 1 1 d . . .
C41 C 0.503(6) 0.004(4) -0.0132(12) 0.044(7) Uani 0.50 1 d P B -1
H41A H 0.5829 0.0586 -0.0072 0.065 Uiso 0.50 1 calc PR B -1
H41B H 0.4400 0.0021 -0.0629 0.065 Uiso 0.50 1 calc PR B -1
H41C H 0.5569 -0.0573 -0.0029 0.065 Uiso 0.50 1 calc PR B -1
C42 C 0.3979(15) 0.0189(8) 0.0360(6) 0.034(3) Uani 0.50 1 d P B -1
N43 N 0.3115(12) 0.0291(8) 0.0734(5) 0.047(3) Uani 0.50 1 d P B -1
C51 C 0.1521(15) 0.7989(9) 0.4744(6) 0.045(3) Uani 0.50 1 d PD C -2
H51A H 0.1005 0.8271 0.5110 0.068 Uiso 0.50 1 calc PR C -2
H51B H 0.2681 0.7987 0.4932 0.068 Uiso 0.50 1 calc PR C -2
H51C H 0.1103 0.7317 0.4623 0.068 Uiso 0.50 1 calc PR C -2
C52 C 0.1194(16) 0.8556(11) 0.4115(7) 0.059(4) Uani 0.50 1 d PD C -2
N53 N 0.0951(17) 0.9064(12) 0.3622(8) 0.086(5) Uani 0.50 1 d PD C -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'
Ni Ni -3.0029 0.5091 '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 NI N7 . . . 178.68(16) y
N2 NI N1 . . . 76.97(14) y
N7 NI N1 . . . 103.78(14) y
N2 NI N3 . . . 76.07(14) y
N7 NI N3 . . . 103.22(15) y
N1 NI N3 . . . 152.90(14) y
N2 NI N6 . . . 102.18(15) y
N7 NI N6 . . . 76.74(14) y
N1 NI N6 . . . 92.46(13) y
N3 NI N6 . . . 95.85(14) y
N2 NI N8 . . . 105.00(15) y
N7 NI N8 . . . 76.07(14) y
N1 NI N8 . . . 94.43(14) y
N3 NI N8 . . . 89.85(14) y
N6 NI N8 . . . 152.81(13) y
C1 N1 C5 . . . 118.4(4) y
C1 N1 NI . . . 127.9(3) y
C5 N1 NI . . . 113.6(3) y
C8 N2 C6 . . . 115.8(4) y
C8 N2 NI . . . 122.8(3) y
C6 N2 NI . . . 121.3(3) y
C13 N3 C9 . . . 117.2(4) y
C13 N3 NI . . . 128.1(3) y
C9 N3 NI . . . 114.5(3) y
C8 N5 C7 . . . 115.2(4) y
C6 N4 C7 . . . 115.2(4) y
C21 N6 C25 . . . 116.9(4) y
C21 N6 NI . . . 128.8(3) y
C25 N6 NI . . . 114.2(3) y
C26 N7 C28 . . . 116.7(4) y
C26 N7 NI . . . 121.0(3) y
C28 N7 NI . . . 122.3(3) y
C33 N8 C29 . . . 117.4(4) y
C33 N8 NI . . . 128.3(3) y
C29 N8 NI . . . 114.3(3) y
C28 N10 C27 . . . 114.5(4) y
C26 N9 C27 . . . 114.4(4) y
N1 C1 C2 . . . 122.6(4) y
N1 C1 H1 . . . 118.7 ?
C2 C1 H1 . . . 118.7 ?
C3 C2 C1 . . . 118.8(4) y
C3 C2 H2 . . . 120.6 ?
C1 C2 H2 . . . 120.6 ?
C4 C3 C2 . . . 119.4(4) y
C4 C3 H3 . . . 120.3 ?
C2 C3 H3 . . . 120.3 ?
C3 C4 C5 . . . 119.0(4) y
C3 C4 H4 . . . 120.5 ?
C5 C4 H4 . . . 120.5 ?
N1 C5 C4 . . . 121.7(4) y
N1 C5 C6 . . . 114.9(4) y
C4 C5 C6 . . . 123.3(4) y
N4 C6 N2 . . . 124.5(4) y
N4 C6 C5 . . . 122.7(4) y
N2 C6 C5 . . . 112.8(4) y
N4 C7 N5 . . . 124.1(4) y
N4 C7 C14 . . . 119.0(4) y
N5 C7 C14 . . . 116.9(4) y
N5 C8 N2 . . . 125.1(4) y
N5 C8 C9 . . . 122.6(4) y
N2 C8 C9 . . . 112.3(4) y
N3 C9 C10 . . . 124.1(4) y
N3 C9 C8 . . . 114.0(4) y
C10 C9 C8 . . . 121.9(4) y
C9 C10 C11 . . . 118.1(5) y
C9 C10 H10 . . . 121 ?
C11 C10 H10 . . . 121 ?
C12 C11 C10 . . . 117.5(5) y
C12 C11 H11 . . . 121.2 ?
C10 C11 H11 . . . 121.2 ?
C11 C12 C13 . . . 120.9(4) y
C11 C12 H12 . . . 119.5 ?
C13 C12 H12 . . . 119.5 ?
N3 C13 C12 . . . 122.1(4) y
N3 C13 H13 . . . 118.9 ?
C12 C13 H13 . . . 118.9 ?
C19 C14 C15 . . . 118.6(4) y
C19 C14 C7 . . . 121.4(5) y
C15 C14 C7 . . . 120.0(4) y
C16 C15 C14 . . . 119.9(5) y
C16 C15 H15 . . . 120.1 ?
C14 C15 H15 . . . 120.1 ?
C17 C16 C15 . . . 120.1(5) y
C17 C16 H16 . . . 120 ?
C15 C16 H16 . . . 120 ?
C16 C17 C18 . . . 121.3(5) y
C16 C17 BR1 . . . 119.8(4) y
C18 C17 BR1 . . . 118.9(4) y
C19 C18 C17 . . . 118.7(5) y
C19 C18 H18 . . . 120.6 ?
C17 C18 H18 . . . 120.6 ?
C18 C19 C14 . . . 121.5(5) y
C18 C19 H19 . . . 119.3 ?
C14 C19 H19 . . . 119.3 ?
N6 C21 C22 . . . 122.9(4) y
N6 C21 H21 . . . 118.5 ?
C22 C21 H21 . . . 118.5 ?
C21 C22 C23 . . . 119.5(4) y
C21 C22 H22 . . . 120.3 ?
C23 C22 H22 . . . 120.3 ?
C24 C23 C22 . . . 118.1(4) y
C24 C23 H23 . . . 120.9 ?
C22 C23 H23 . . . 120.9 ?
C25 C24 C23 . . . 118.5(4) y
C25 C24 H24 . . . 120.7 ?
C23 C24 H24 . . . 120.7 ?
N6 C25 C24 . . . 124.0(4) y
N6 C25 C26 . . . 113.6(4) y
C24 C25 C26 . . . 122.4(4) y
N9 C26 N7 . . . 124.5(4) y
N9 C26 C25 . . . 121.1(4) y
N7 C26 C25 . . . 114.3(4) y
N10 C27 N9 . . . 125.4(4) y
N10 C27 C34 . . . 118.5(4) y
N9 C27 C34 . . . 116.1(4) y
N10 C28 N7 . . . 124.4(4) y
N10 C28 C29 . . . 122.7(4) y
N7 C28 C29 . . . 113.0(4) y
N8 C29 C30 . . . 122.9(4) y
N8 C29 C28 . . . 114.3(4) y
C30 C29 C28 . . . 122.8(4) y
C31 C30 C29 . . . 118.5(4) y
C31 C30 H30 . . . 120.7 ?
C29 C30 H30 . . . 120.7 ?
C30 C31 C32 . . . 119.2(4) y
C30 C31 H31 . . . 120.4 ?
C32 C31 H31 . . . 120.4 ?
C31 C32 C33 . . . 118.7(4) y
C31 C32 H32 . . . 120.6 ?
C33 C32 H32 . . . 120.6 ?
N8 C33 C32 . . . 123.2(4) y
N8 C33 H33 . . . 118.4 ?
C32 C33 H33 . . . 118.4 ?
C35 C34 C39 . . . 119.9(4) y
C35 C34 C27 . . . 119.7(4) y
C39 C34 C27 . . . 120.4(4) y
C36 C35 C34 . . . 120.4(5) y
C36 C35 H35 . . . 119.8 ?
C34 C35 H35 . . . 119.8 ?
C35 C36 C37 . . . 118.8(5) y
C35 C36 H36 . . . 120.6 ?
C37 C36 H36 . . . 120.6 ?
C38 C37 C36 . . . 121.8(4) y
C38 C37 BR2 . . . 120.0(4) y
C36 C37 BR2 . . . 118.2(4) y
C37 C38 C39 . . . 118.9(5) y
C37 C38 H38 . . . 120.5 ?
C39 C38 H38 . . . 120.5 ?
C38 C39 C34 . . . 120.3(5) y
C38 C39 H39 . . . 119.9 ?
C34 C39 H39 . . . 119.9 ?
F12 P1 F14 . . . 92.5(4) y
F12 P1 F13 . . . 87.0(4) y
F14 P1 F13 . . . 178.6(4) y
F12 P1 F11 . . . 87.9(4) y
F14 P1 F11 . . . 89.1(4) y
F13 P1 F11 . . . 89.6(3) y
F12 P1 F15 . . . 101.6(3) y
F14 P1 F15 . . . 89.9(3) y
F13 P1 F15 . . . 91.5(3) y
F11 P1 F15 . . . 170.4(4) y
F25 P2 F24 . . . 91.72(19) y
F25 P2 F21 . . . 91.27(18) y
F24 P2 F21 . . . 90.58(19) y
F25 P2 F26 . . . 90.43(18) y
F24 P2 F26 . . . 90.68(19) y
F21 P2 F26 . . . 177.86(19) y
F25 P2 F22 . . . 89.89(18) y
F24 P2 F22 . . . 178.4(2) y
F21 P2 F22 . . . 89.54(17) y
F26 P2 F22 . . . 89.16(17) y
F25 P2 F23 . . . 179.02(19) y
F24 P2 F23 . . . 89.27(18) y
F21 P2 F23 . . . 88.76(16) y
F26 P2 F23 . . . 89.52(17) y
F22 P2 F23 . . . 89.13(15) y
F32 P3 F32 . . 2_666 179.999(1) y
F32 P3 F31 . . . 90.53(18) y
F32 P3 F31 2_666 . . 89.47(18) y
F32 P3 F31 . . 2_666 89.47(18) y
F32 P3 F31 2_666 . 2_666 90.53(18) y
F31 P3 F31 . . 2_666 179.998(2) y
F32 P3 F33 . . . 89.28(19) y
F32 P3 F33 2_666 . . 90.72(19) y
F31 P3 F33 . . . 89.52(16) y
F31 P3 F33 2_666 . . 90.48(16) y
F32 P3 F33 . . 2_666 90.72(19) y
F32 P3 F33 2_666 . 2_666 89.28(19) y
F31 P3 F33 . . 2_666 90.48(16) y
F31 P3 F33 2_666 . 2_666 89.52(16) y
F33 P3 F33 . . 2_666 179.997(1) y
N43 C42 C41 . . . 178(2) 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 . . . 176.50(19) 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
Ni N2 . . 1.979(3) y
Ni N7 . . 1.989(4) y
Ni N1 . . 2.146(4) y
Ni N3 . . 2.152(4) y
Ni N6 . . 2.157(4) y
Ni N8 . . 2.164(4) y
N1 C1 . . 1.325(5) y
N1 C5 . . 1.367(5) y
N2 C8 . . 1.328(5) y
N2 C6 . . 1.352(5) y
N3 C13 . . 1.335(5) y
N3 C9 . . 1.356(5) y
N5 C8 . . 1.310(5) y
N5 C7 . . 1.366(6) y
N4 C6 . . 1.319(5) y
N4 C7 . . 1.345(6) y
N6 C21 . . 1.343(5) y
N6 C25 . . 1.363(5) y
N7 C26 . . 1.330(5) y
N7 C28 . . 1.338(5) y
N8 C33 . . 1.327(5) y
N8 C29 . . 1.363(5) y
N10 C28 . . 1.327(5) y
N10 C27 . . 1.342(5) y
N9 C26 . . 1.320(5) y
N9 C27 . . 1.361(5) y
C1 C2 . . 1.390(6) y
C1 H1 . . 0.95 ?
C2 C3 . . 1.382(6) y
C2 H2 . . 0.95 ?
C3 C4 . . 1.375(6) y
C3 H3 . . 0.95 ?
C4 C5 . . 1.386(6) y
C4 H4 . . 0.95 ?
C5 C6 . . 1.470(6) y
C7 C14 . . 1.460(6) y
C8 C9 . . 1.491(6) y
C9 C10 . . 1.381(6) y
C10 C11 . . 1.402(6) y
C10 H10 . . 0.95 ?
C11 C12 . . 1.380(7) y
C11 H11 . . 0.95 ?
C12 C13 . . 1.383(6) y
C12 H12 . . 0.95 ?
C13 H13 . . 0.95 ?
C14 C19 . . 1.386(6) y
C14 C15 . . 1.409(6) y
C15 C16 . . 1.378(6) y
C15 H15 . . 0.95 ?
C16 C17 . . 1.363(7) y
C16 H16 . . 0.95 ?
C17 C18 . . 1.390(7) y
C17 Br1 . . 1.896(5) y
C18 C19 . . 1.372(6) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
C21 C22 . . 1.374(6) y
C21 H21 . . 0.95 ?
C22 C23 . . 1.401(6) y
C22 H22 . . 0.95 ?
C23 C24 . . 1.394(6) y
C23 H23 . . 0.95 ?
C24 C25 . . 1.366(6) y
C24 H24 . . 0.95 ?
C25 C26 . . 1.483(6) y
C27 C34 . . 1.469(5) y
C28 C29 . . 1.479(6) y
C29 C30 . . 1.386(6) y
C30 C31 . . 1.380(6) y
C30 H30 . . 0.95 ?
C31 C32 . . 1.381(6) y
C31 H31 . . 0.95 ?
C32 C33 . . 1.394(6) y
C32 H32 . . 0.95 ?
C33 H33 . . 0.95 ?
C34 C35 . . 1.391(6) y
C34 C39 . . 1.400(6) y
C35 C36 . . 1.385(6) y
C35 H35 . . 0.95 ?
C36 C37 . . 1.399(7) y
C36 H36 . . 0.95 ?
C37 C38 . . 1.381(7) y
C37 Br2 . . 1.893(4) y
C38 C39 . . 1.389(6) y
C38 H38 . . 0.95 ?
C39 H39 . . 0.95 ?
P1 F12 . . 1.564(7) y
P1 F14 . . 1.586(7) y
P1 F13 . . 1.612(6) y
P1 F11 . . 1.620(7) y
P1 F15 . . 1.712(5) y
P2 F25 . . 1.580(3) y
P2 F24 . . 1.591(3) y
P2 F21 . . 1.598(3) y
P2 F26 . . 1.602(3) y
P2 F22 . . 1.606(3) y
P2 F23 . . 1.617(3) y
P3 F32 . . 1.590(4) y
P3 F32 . 2_666 1.590(4) y
P3 F31 . . 1.595(3) y
P3 F31 . 2_666 1.595(3) y
P3 F33 . . 1.610(3) y
P3 F33 . 2_666 1.610(3) y
C41 C42 . . 1.44(4) y
C41 H41a . . 0.98 ?
C41 H41b . . 0.98 ?
C41 H41c . . 0.98 ?
C42 N43 . . 1.139(14) y
C51 C52 . . 1.418(12) y
C51 H51a . . 0.98 ?
C51 H51b . . 0.98 ?
C51 H51c . . 0.98 ?
C52 N53 . . 1.164(13) 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 NI N1 C1 . . . . 176.2(4) n
N7 NI N1 C1 . . . . -4.9(4) n
N3 NI N1 C1 . . . . 170.2(3) n
N6 NI N1 C1 . . . . -81.9(4) n
N8 NI N1 C1 . . . . 71.8(4) n
N2 NI N1 C5 . . . . -5.6(3) n
N7 NI N1 C5 . . . . 173.3(3) n
N3 NI N1 C5 . . . . -11.6(5) n
N6 NI N1 C5 . . . . 96.3(3) n
N8 NI N1 C5 . . . . -110.0(3) n
N1 NI N2 C8 . . . . -175.1(4) n
N3 NI N2 C8 . . . . 2.1(4) n
N6 NI N2 C8 . . . . 95.2(4) n
N8 NI N2 C8 . . . . -83.9(4) n
N1 NI N2 C6 . . . . 4.6(3) n
N3 NI N2 C6 . . . . -178.2(4) n
N6 NI N2 C6 . . . . -85.1(4) n
N8 NI N2 C6 . . . . 95.8(4) n
N2 NI N3 C13 . . . . -178.7(4) n
N7 NI N3 C13 . . . . 2.5(4) n
N1 NI N3 C13 . . . . -172.6(3) n
N6 NI N3 C13 . . . . 80.2(4) n
N8 NI N3 C13 . . . . -73.2(4) n
N2 NI N3 C9 . . . . -4.2(3) n
N7 NI N3 C9 . . . . 177.0(3) n
N1 NI N3 C9 . . . . 1.9(5) n
N6 NI N3 C9 . . . . -105.3(3) n
N8 NI N3 C9 . . . . 101.3(3) n
N2 NI N6 C21 . . . . 0.5(4) n
N7 NI N6 C21 . . . . 179.7(4) n
N1 NI N6 C21 . . . . -76.7(4) n
N3 NI N6 C21 . . . . 77.4(4) n
N8 NI N6 C21 . . . . 178.6(3) n
N2 NI N6 C25 . . . . -175.4(3) n
N7 NI N6 C25 . . . . 3.8(3) n
N1 NI N6 C25 . . . . 107.4(3) n
N3 NI N6 C25 . . . . -98.5(3) n
N8 NI N6 C25 . . . . 2.7(5) n
N1 NI N7 C26 . . . . -91.6(3) n
N3 NI N7 C26 . . . . 90.7(3) n
N6 NI N7 C26 . . . . -2.3(3) n
N8 NI N7 C26 . . . . 177.2(4) n
N1 NI N7 C28 . . . . 90.3(4) n
N3 NI N7 C28 . . . . -87.4(4) n
N6 NI N7 C28 . . . . 179.6(4) n
N8 NI N7 C28 . . . . -0.9(3) n
N2 NI N8 C33 . . . . 0.7(4) n
N7 NI N8 C33 . . . . -178.5(4) n
N1 NI N8 C33 . . . . 78.4(4) n
N3 NI N8 C33 . . . . -74.8(4) n
N6 NI N8 C33 . . . . -177.4(3) n
N2 NI N8 C29 . . . . -178.5(3) n
N7 NI N8 C29 . . . . 2.3(3) n
N1 NI N8 C29 . . . . -100.8(3) n
N3 NI N8 C29 . . . . 106.0(3) n
N6 NI N8 C29 . . . . 3.4(5) n
C5 N1 C1 C2 . . . . -0.9(7) n
NI N1 C1 C2 . . . . 177.2(3) n
N1 C1 C2 C3 . . . . -1.2(7) n
C1 C2 C3 C4 . . . . 2.3(8) n
C2 C3 C4 C5 . . . . -1.4(8) n
C1 N1 C5 C4 . . . . 1.8(7) n
NI N1 C5 C4 . . . . -176.6(4) n
C1 N1 C5 C6 . . . . -175.7(4) n
NI N1 C5 C6 . . . . 5.9(5) n
C3 C4 C5 N1 . . . . -0.6(8) n
C3 C4 C5 C6 . . . . 176.6(5) n
C7 N4 C6 N2 . . . . 1.8(7) n
C7 N4 C6 C5 . . . . -176.0(4) n
C8 N2 C6 N4 . . . . -1.1(7) n
NI N2 C6 N4 . . . . 179.2(4) n
C8 N2 C6 C5 . . . . 176.9(4) n
NI N2 C6 C5 . . . . -2.8(5) n
N1 C5 C6 N4 . . . . 175.6(4) n
C4 C5 C6 N4 . . . . -1.8(8) n
N1 C5 C6 N2 . . . . -2.4(6) n
C4 C5 C6 N2 . . . . -179.9(5) n
C6 N4 C7 N5 . . . . -0.6(7) n
C6 N4 C7 C14 . . . . 177.9(4) n
C8 N5 C7 N4 . . . . -1.3(7) n
C8 N5 C7 C14 . . . . -179.8(4) n
C7 N5 C8 N2 . . . . 2.3(7) n
C7 N5 C8 C9 . . . . -179.5(4) n
C6 N2 C8 N5 . . . . -1.1(7) n
NI N2 C8 N5 . . . . 178.6(4) n
C6 N2 C8 C9 . . . . -179.6(4) n
NI N2 C8 C9 . . . . 0.1(5) n
C13 N3 C9 C10 . . . . 0.2(7) n
NI N3 C9 C10 . . . . -174.9(4) n
C13 N3 C9 C8 . . . . -179.4(4) n
NI N3 C9 C8 . . . . 5.5(5) n
N5 C8 C9 N3 . . . . 177.7(4) n
N2 C8 C9 N3 . . . . -3.8(6) n
N5 C8 C9 C10 . . . . -1.9(7) n
N2 C8 C9 C10 . . . . 176.5(4) n
N3 C9 C10 C11 . . . . 0.3(7) n
C8 C9 C10 C11 . . . . 179.9(4) n
C9 C10 C11 C12 . . . . -1.6(7) n
C10 C11 C12 C13 . . . . 2.5(7) n
C9 N3 C13 C12 . . . . 0.6(7) n
NI N3 C13 C12 . . . . 175.0(3) n
C11 C12 C13 N3 . . . . -2.0(7) n
N4 C7 C14 C19 . . . . -171.8(5) n
N5 C7 C14 C19 . . . . 6.7(7) n
N4 C7 C14 C15 . . . . 6.1(7) n
N5 C7 C14 C15 . . . . -175.4(4) n
C19 C14 C15 C16 . . . . 0.2(8) n
C7 C14 C15 C16 . . . . -177.7(5) n
C14 C15 C16 C17 . . . . 0.1(8) n
C15 C16 C17 C18 . . . . -0.8(8) n
C15 C16 C17 BR1 . . . . -179.6(4) n
C16 C17 C18 C19 . . . . 1.2(8) n
BR1 C17 C18 C19 . . . . 180.0(4) n
C17 C18 C19 C14 . . . . -0.8(8) n
C15 C14 C19 C18 . . . . 0.1(8) n
C7 C14 C19 C18 . . . . 178.0(5) n
C25 N6 C21 C22 . . . . 2.4(6) n
NI N6 C21 C22 . . . . -173.4(3) n
N6 C21 C22 C23 . . . . -0.1(7) n
C21 C22 C23 C24 . . . . -2.0(7) n
C22 C23 C24 C25 . . . . 1.7(7) n
C21 N6 C25 C24 . . . . -2.7(6) n
NI N6 C25 C24 . . . . 173.7(4) n
C21 N6 C25 C26 . . . . 179.0(4) n
NI N6 C25 C26 . . . . -4.6(5) n
C23 C24 C25 N6 . . . . 0.6(7) n
C23 C24 C25 C26 . . . . 178.8(4) n
C27 N9 C26 N7 . . . . 2.5(6) n
C27 N9 C26 C25 . . . . -178.4(4) n
C28 N7 C26 N9 . . . . -2.2(7) n
NI N7 C26 N9 . . . . 179.6(3) n
C28 N7 C26 C25 . . . . 178.7(4) n
NI N7 C26 C25 . . . . 0.5(5) n
N6 C25 C26 N9 . . . . -176.2(4) n
C24 C25 C26 N9 . . . . 5.4(7) n
N6 C25 C26 N7 . . . . 2.9(5) n
C24 C25 C26 N7 . . . . -175.5(4) n
C28 N10 C27 N9 . . . . -0.9(6) n
C28 N10 C27 C34 . . . . 179.5(4) n
C26 N9 C27 N10 . . . . -0.9(6) n
C26 N9 C27 C34 . . . . 178.7(4) n
C27 N10 C28 N7 . . . . 1.4(6) n
C27 N10 C28 C29 . . . . -180.0(4) n
C26 N7 C28 N10 . . . . 0.0(6) n
NI N7 C28 N10 . . . . 178.2(3) n
C26 N7 C28 C29 . . . . -178.7(4) n
NI N7 C28 C29 . . . . -0.5(5) n
C33 N8 C29 C30 . . . . -1.5(6) n
NI N8 C29 C30 . . . . 177.7(3) n
C33 N8 C29 C28 . . . . 177.5(4) n
NI N8 C29 C28 . . . . -3.3(5) n
N10 C28 C29 N8 . . . . -176.2(4) n
N7 C28 C29 N8 . . . . 2.6(6) n
N10 C28 C29 C30 . . . . 2.8(7) n
N7 C28 C29 C30 . . . . -178.5(4) n
N8 C29 C30 C31 . . . . 0.8(7) n
C28 C29 C30 C31 . . . . -178.1(4) n
C29 C30 C31 C32 . . . . 0.3(7) n
C30 C31 C32 C33 . . . . -0.7(7) n
C29 N8 C33 C32 . . . . 1.1(7) n
NI N8 C33 C32 . . . . -178.1(3) n
C31 C32 C33 N8 . . . . 0.0(7) n
N10 C27 C34 C35 . . . . 159.1(4) n
N9 C27 C34 C35 . . . . -20.5(6) n
N10 C27 C34 C39 . . . . -21.3(6) n
N9 C27 C34 C39 . . . . 159.1(4) n
C39 C34 C35 C36 . . . . 0.7(7) n
C27 C34 C35 C36 . . . . -179.7(4) n
C34 C35 C36 C37 . . . . -1.0(7) n
C35 C36 C37 C38 . . . . 0.8(8) n
C35 C36 C37 BR2 . . . . -176.9(4) n
C36 C37 C38 C39 . . . . -0.3(7) n
BR2 C37 C38 C39 . . . . 177.4(3) n
C37 C38 C39 C34 . . . . 0.0(7) n
C35 C34 C39 C38 . . . . -0.2(7) n
C27 C34 C39 C38 . . . . -179.7(4) n
