#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:58:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180458 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/27/7212750.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_7212750
loop_
_publ_author_name
'Scicluna, Todd R.'
'Fraser, Benjamin H.'
'Gorham, Nicole T.'
'MacLellan, Jonathan G.'
'Massi, Massimiliano'
'Skelton, Brian W.'
'St Pierre, Timothy G.'
'Woodward, Robert C.'
_publ_section_title
;
 Di[2,6-bis(5-phenylpyrazol-3-yl)pyridine]Co(II): an old coordination mode
 for a novel supramolecular assembly
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3422
_journal_paper_doi               10.1039/c0ce00036a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C46 H34 Co N10, 4(C23 H17 N5), 2(C H2 Cl2 F6 P)'
_chemical_formula_sum            'C140 H106 Cl4 Co F12 N30 P2'
_chemical_formula_weight         2699.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0796(3)
_cell_length_b                   26.0796(3)
_cell_length_c                   17.9843(5)
_cell_measurement_reflns_used    30904
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      0.41
_cell_volume                     12231.9(4)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 Apex KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0869
_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)+(0.1540P)²+47.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2916
_reflns_number_gt                3134
_reflns_number_total             5384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00036a.txt
_cod_data_source_block           fewer
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7212750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
Co1 Co 0.5000 0.7500 0.1250 0.0330(4) Uani 1 4 d S . .
Cl1 Cl 0.3862(3) 0.6430(3) 0.5926(4) 0.1463(19) Uani 0.50 1 d PD A 2
P1 P 0.42645(17) 0.65989(16) 0.6438(2) 0.0774(13) Uani 0.50 1 d PD B 1
F1 F 0.3759(3) 0.6931(3) 0.6271(5) 0.1096(14) Uani 0.50 1 d PD B 1
N1 N 0.5000 0.7500 0.0102(3) 0.0337(13) Uani 1 2 d S . .
C1 C 0.46466(18) 0.72268(18) -0.0276(3) 0.0353(12) Uani 1 1 d . . .
Cl2 Cl 0.4391(3) 0.6533(2) 0.7309(3) 0.1463(19) Uani 0.50 1 d PD A 2
F2 F 0.4754(3) 0.6274(3) 0.6595(4) 0.1096(14) Uani 0.50 1 d PD B 1
N2 N 0.43672(15) 0.69885(15) 0.0948(2) 0.0340(10) Uani 1 1 d . . .
C2 C 0.4643(2) 0.72163(19) -0.1050(3) 0.0397(13) Uani 1 1 d . . .
H2 H 0.4397 0.7016 -0.1309 0.048 Uiso 1 1 calc R . .
F3 F 0.4096(3) 0.6198(3) 0.5821(4) 0.1096(14) Uani 0.50 1 d PD B 1
N3 N 0.39782(16) 0.67197(15) 0.1262(3) 0.0366(10) Uani 1 1 d . . .
C3 C 0.5000 0.7500 -0.1433(4) 0.0410(18) Uani 1 2 d S . .
H3 H 0.5000 0.7500 -0.1961 0.049 Uiso 1 2 calc SR . .
F4 F 0.4555(3) 0.6921(3) 0.5818(4) 0.1096(14) Uani 0.50 1 d PD B 1
N4 N 0.35011(16) 0.73015(16) 0.2825(3) 0.0412(11) Uani 1 1 d . . .
C4 C 0.42896(18) 0.69578(18) 0.0211(3) 0.0338(12) Uani 1 1 d . . .
F5 F 0.4426(3) 0.7008(3) 0.7037(4) 0.1096(14) Uani 0.50 1 d PD B 1
N5 N 0.41426(16) 0.64701(16) 0.2758(3) 0.0411(11) Uani 1 1 d . . .
C5 C 0.38522(19) 0.66714(19) 0.0057(3) 0.0404(13) Uani 1 1 d . . .
H5 H 0.3714 0.6596 -0.0419 0.048 Uiso 1 1 calc R . .
F6 F 0.3950(3) 0.6293(3) 0.7043(4) 0.1096(14) Uani 0.50 1 d PD B 1
N6 N 0.44935(18) 0.61062(18) 0.2905(3) 0.0458(12) Uani 1 1 d D . .
C6 C 0.36608(19) 0.65198(19) 0.0739(3) 0.0391(13) Uani 1 1 d . . .
H6 H 0.458(2) 0.593(2) 0.250(2) 0.06(2) Uiso 1 1 d D . .
N7 N 0.32011(18) 0.77117(18) 0.1502(3) 0.0470(12) Uani 1 1 d D . .
C7 C 0.3204(2) 0.6214(2) 0.0918(4) 0.0458(15) Uani 1 1 d . . .
H7 H 0.3450(19) 0.749(2) 0.147(4) 0.08(2) Uiso 1 1 d D . .
N8 N 0.30154(18) 0.7944(2) 0.0895(3) 0.0554(13) Uani 1 1 d . . .
C8 C 0.2833(2) 0.6149(3) 0.0362(4) 0.066(2) Uani 1 1 d . . .
H8 H 0.2878 0.6302 -0.0113 0.079 Uiso 1 1 calc R . .
C9 C 0.2393(3) 0.5855(3) 0.0515(5) 0.079(2) Uani 1 1 d . . .
H9 H 0.2139 0.5809 0.0141 0.095 Uiso 1 1 calc R . .
C10 C 0.2329(3) 0.5638(3) 0.1194(5) 0.073(2) Uani 1 1 d . . .
H10 H 0.2032 0.5438 0.1291 0.088 Uiso 1 1 calc R . .
C11 C 0.2685(3) 0.5704(2) 0.1739(4) 0.0625(18) Uani 1 1 d . . .
H11 H 0.2634 0.5551 0.2213 0.075 Uiso 1 1 calc R . .
C12 C 0.3123(2) 0.5994(2) 0.1605(4) 0.0535(16) Uani 1 1 d . . .
H12 H 0.3369 0.6041 0.1990 0.064 Uiso 1 1 calc R . .
C13 C 0.3176(2) 0.7699(2) 0.2861(3) 0.0443(14) Uani 1 1 d . . .
C14 C 0.3009(2) 0.7912(2) 0.3526(4) 0.0555(16) Uani 1 1 d . . .
H14 H 0.2786 0.8199 0.3527 0.067 Uiso 1 1 calc R . .
C15 C 0.3173(3) 0.7701(3) 0.4176(4) 0.0667(19) Uani 1 1 d . . .
H15 H 0.3058 0.7835 0.4638 0.080 Uiso 1 1 calc R . .
C16 C 0.3504(2) 0.7292(2) 0.4160(4) 0.0585(17) Uani 1 1 d . . .
H16 H 0.3625 0.7145 0.4610 0.070 Uiso 1 1 calc R . .
C17 C 0.3663(2) 0.7096(2) 0.3476(3) 0.0422(13) Uani 1 1 d . . .
C18 C 0.3017(2) 0.7904(2) 0.2141(3) 0.0435(14) Uani 1 1 d . . .
C19 C 0.2682(2) 0.8288(2) 0.1929(4) 0.0504(15) Uani 1 1 d . . .
H19 H 0.2482 0.8499 0.2247 0.060 Uiso 1 1 calc R . .
C20 C 0.2695(2) 0.8301(2) 0.1161(4) 0.0534(16) Uani 1 1 d . . .
C21 C 0.2413(2) 0.8653(3) 0.0664(5) 0.067(2) Uani 1 1 d . . .
C22 C 0.2102(3) 0.9021(3) 0.0950(6) 0.093(3) Uani 1 1 d . . .
H22 H 0.2055 0.9042 0.1473 0.111 Uiso 1 1 calc R . .
C23 C 0.1842(4) 0.9381(4) 0.0475(9) 0.120(4) Uani 1 1 d . . .
H23 H 0.1627 0.9638 0.0681 0.144 Uiso 1 1 calc R . .
C24 C 0.1908(4) 0.9348(6) -0.0267(9) 0.155(6) Uani 1 1 d . . .
H24 H 0.1748 0.9588 -0.0590 0.186 Uiso 1 1 calc R . .
C25 C 0.2198(5) 0.8976(8) -0.0542(8) 0.215(10) Uani 1 1 d . . .
H25 H 0.2230 0.8947 -0.1066 0.259 Uiso 1 1 calc R . .
C26 C 0.2458(4) 0.8626(6) -0.0098(6) 0.162(6) Uani 1 1 d . . .
H26 H 0.2665 0.8369 -0.0319 0.195 Uiso 1 1 calc R . .
C27 C 0.4018(2) 0.6669(2) 0.3424(3) 0.0404(13) Uani 1 1 d . . .
C28 C 0.4293(2) 0.6420(2) 0.3990(3) 0.0469(14) Uani 1 1 d . . .
H28 H 0.4274 0.6486 0.4509 0.056 Uiso 1 1 calc R . .
C29 C 0.4595(2) 0.6061(2) 0.3643(3) 0.0478(14) Uani 1 1 d . . .
C30 C 0.4978(3) 0.5697(3) 0.3929(4) 0.0607(17) Uani 1 1 d . . .
C31 C 0.5183(4) 0.5764(4) 0.4620(6) 0.116(4) Uani 1 1 d . . .
H31 H 0.5082 0.6049 0.4913 0.139 Uiso 1 1 calc R . .
C32 C 0.5537(5) 0.5422(5) 0.4894(8) 0.158(6) Uani 1 1 d . . .
H32 H 0.5685 0.5479 0.5370 0.189 Uiso 1 1 calc R . .
C33 C 0.5677(5) 0.5009(6) 0.4499(8) 0.143(5) Uani 1 1 d . . .
H33 H 0.5891 0.4755 0.4717 0.172 Uiso 1 1 calc R . .
C34 C 0.5513(5) 0.4953(5) 0.3794(6) 0.140(5) Uani 1 1 d . . .
H34 H 0.5632 0.4675 0.3498 0.168 Uiso 1 1 calc R . .
C35 C 0.5170(4) 0.5305(3) 0.3509(5) 0.101(3) Uani 1 1 d . . .
H35 H 0.5064 0.5274 0.3006 0.122 Uiso 1 1 calc R . .
C99 C 0.4377(10) 0.6769(11) 0.6383(8) 0.1463(19) Uani 0.50 1 d PD A 2
H99A H 0.4708 0.6701 0.6130 0.176 Uiso 0.50 1 calc PR A 2
H99B H 0.4312 0.7143 0.6378 0.176 Uiso 0.50 1 calc PR A 2
H3A H 0.398(2) 0.665(2) 0.188(4) 0.07(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N1 180.000(2) 14_565 .
N1 Co1 N2 104.34(11) 14_565 .
N1 Co1 N2 75.66(11) . .
N1 Co1 N2 104.34(11) 14_565 3_665
N1 Co1 N2 75.66(11) . 3_665
N2 Co1 N2 151.3(2) . 3_665
N1 Co1 N2 75.66(11) 14_565 14_565
N1 Co1 N2 104.34(11) . 14_565
N2 Co1 N2 93.52(6) . 14_565
N2 Co1 N2 93.52(5) 3_665 14_565
N1 Co1 N2 75.66(11) 14_565 16_655
N1 Co1 N2 104.34(11) . 16_655
N2 Co1 N2 93.52(5) . 16_655
N2 Co1 N2 93.52(6) 3_665 16_655
N2 Co1 N2 151.3(2) 14_565 16_655
F2 P1 F5 91.4(4) . .
F2 P1 F6 91.5(4) . .
F5 P1 F6 90.6(3) . .
F2 P1 F3 89.8(4) . .
F5 P1 F3 178.5(5) . .
F6 P1 F3 90.2(3) . .
F2 P1 F4 91.4(4) . .
F5 P1 F4 89.7(3) . .
F6 P1 F4 177.1(5) . .
F3 P1 F4 89.4(3) . .
F2 P1 F1 179.5(5) . .
F5 P1 F1 89.0(4) . .
F6 P1 F1 88.6(3) . .
F3 P1 F1 89.8(4) . .
F4 P1 F1 88.5(3) . .
C1 N1 C1 119.4(6) . 3_665
C1 N1 Co1 120.3(3) . .
C1 N1 Co1 120.3(3) 3_665 .
N1 C1 C2 121.3(5) . .
N1 C1 C4 112.7(5) . .
C2 C1 C4 126.0(5) . .
C4 N2 N3 105.5(4) . .
C4 N2 Co1 113.2(3) . .
N3 N2 Co1 140.9(3) . .
C3 C2 C1 119.1(5) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C6 N3 N2 111.6(4) . .
C6 N3 H3A 128(3) . .
N2 N3 H3A 120(3) . .
C2 C3 C2 119.8(7) 3_665 .
C2 C3 H3 120.1 3_665 .
C2 C3 H3 120.1 . .
C13 N4 C17 117.5(5) . .
N2 C4 C5 110.6(5) . .
N2 C4 C1 117.9(4) . .
C5 C4 C1 131.4(5) . .
N6 N5 C27 105.2(5) . .
C6 C5 C4 105.8(5) . .
C6 C5 H5 127.1 . .
C4 C5 H5 127.1 . .
N5 N6 C29 112.6(5) . .
N5 N6 H6 112(4) . .
C29 N6 H6 135(4) . .
N3 C6 C5 106.5(4) . .
N3 C6 C7 123.6(5) . .
C5 C6 C7 129.9(5) . .
N8 N7 C18 113.6(5) . .
N8 N7 H7 121(5) . .
C18 N7 H7 125(5) . .
C12 C7 C8 119.0(5) . .
C12 C7 C6 123.0(6) . .
C8 C7 C6 118.0(6) . .
N7 N8 C20 104.5(5) . .
C7 C8 C9 119.3(7) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 120.2(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.8(6) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 120.3(7) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 120.4(7) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N4 C13 C14 123.2(6) . .
N4 C13 C18 114.8(5) . .
C14 C13 C18 122.0(5) . .
C15 C14 C13 118.7(6) . .
C15 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
C14 C15 C16 119.5(6) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C17 119.4(6) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N4 C17 C16 121.7(5) . .
N4 C17 C27 116.5(5) . .
C16 C17 C27 121.8(6) . .
N7 C18 C19 105.0(5) . .
N7 C18 C13 121.5(5) . .
C19 C18 C13 133.5(6) . .
C20 C19 C18 106.1(5) . .
C20 C19 H19 126.9 . .
C18 C19 H19 126.9 . .
N8 C20 C19 110.8(5) . .
N8 C20 C21 121.8(6) . .
C19 C20 C21 127.5(6) . .
C22 C21 C26 117.6(8) . .
C22 C21 C20 120.4(8) . .
C26 C21 C20 122.0(8) . .
C21 C22 C23 121.1(10) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 119.1(11) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 119.2(11) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 123.0(13) . .
C24 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C21 C26 C25 119.9(12) . .
C21 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
N5 C27 C28 110.1(5) . .
N5 C27 C17 120.5(5) . .
C28 C27 C17 129.4(5) . .
C29 C28 C27 106.2(5) . .
C29 C28 H28 126.9 . .
C27 C28 H28 126.9 . .
N6 C29 C28 105.9(5) . .
N6 C29 C30 121.9(6) . .
C28 C29 C30 132.1(6) . .
C31 C30 C35 117.1(7) . .
C31 C30 C29 120.1(7) . .
C35 C30 C29 122.7(7) . .
C30 C31 C32 120.4(10) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C33 C32 C31 120.9(11) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 120.0(10) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 118.9(10) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C30 C35 C34 122.0(8) . .
C30 C35 H35 119.0 . .
C34 C35 H35 119.0 . .
Cl2 C99 Cl1 105.8(7) . .
Cl2 C99 H99A 110.6 . .
Cl1 C99 H99A 110.6 . .
Cl2 C99 H99B 110.6 . .
Cl1 C99 H99B 110.6 . .
H99A C99 H99B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.064(6) 14_565
Co1 N1 2.064(6) .
Co1 N2 2.190(4) .
Co1 N2 2.190(4) 3_665
Co1 N2 2.190(4) 14_565
Co1 N2 2.190(4) 16_655
Cl1 C99 1.806(10) .
P1 F2 1.558(7) .
P1 F5 1.573(7) .
P1 F6 1.579(7) .
P1 F3 1.587(7) .
P1 F4 1.589(7) .
P1 F1 1.606(7) .
N1 C1 1.349(6) .
N1 C1 1.349(6) 3_665
C1 C2 1.391(8) .
C1 C4 1.459(7) .
Cl2 C99 1.776(10) .
N2 C4 1.343(7) .
N2 N3 1.356(6) .
C2 C3 1.375(7) .
C2 H2 0.9500 .
N3 C6 1.356(7) .
N3 H3A 1.13(7) .
C3 C2 1.375(7) 3_665
C3 H3 0.9500 .
N4 C13 1.342(7) .
N4 C17 1.354(7) .
C4 C5 1.391(7) .
N5 N6 1.345(6) .
N5 C27 1.346(7) .
C5 C6 1.383(8) .
C5 H5 0.9500 .
N6 C29 1.360(8) .
N6 H6 0.883(10) .
C6 C7 1.470(7) .
N7 N8 1.339(7) .
N7 C18 1.343(7) .
N7 H7 0.879(10) .
C7 C12 1.379(9) .
C7 C8 1.400(9) .
N8 C20 1.339(8) .
C8 C9 1.408(9) .
C8 H8 0.9500 .
C9 C10 1.357(11) .
C9 H9 0.9500 .
C10 C11 1.362(10) .
C10 H10 0.9500 .
C11 C12 1.392(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.387(8) .
C13 C18 1.459(8) .
C14 C15 1.362(9) .
C14 H14 0.9500 .
C15 C16 1.372(9) .
C15 H15 0.9500 .
C16 C17 1.394(8) .
C16 H16 0.9500 .
C17 C27 1.452(8) .
C18 C19 1.384(8) .
C19 C20 1.384(9) .
C19 H19 0.9500 .
C20 C21 1.476(9) .
C21 C22 1.360(11) .
C21 C26 1.376(12) .
C22 C23 1.439(12) .
C22 H22 0.9500 .
C23 C24 1.348(17) .
C23 H23 0.9500 .
C24 C25 1.33(2) .
C24 H24 0.9500 .
C25 C26 1.388(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.405(8) .
C28 C29 1.371(8) .
C28 H28 0.9500 .
C29 C30 1.471(8) .
C30 C31 1.364(11) .
C30 C35 1.366(10) .
C31 C32 1.376(13) .
C31 H31 0.9500 .
C32 C33 1.340(16) .
C32 H32 0.9500 .
C33 C34 1.345(15) .
C33 H33 0.9500 .
C34 C35 1.382(11) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A N5 1.13(7) 1.70(7) 2.801(7) 164(5) .
N6 H6 N8 0.883(10) 1.95(2) 2.804(7) 162(6) 16_655
N7 H7 N3 0.879(10) 2.45(2) 3.315(6) 166(7) .
