#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012114.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_7012114
loop_
_publ_author_name
'Renard, Sylvie L.'
'Kilner, Colin A.'
'Fisher, Julie'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Supramolecular anion binding by the [ZnCl(HpztBu)3]+ cation (HpztBu =
 5-tert-butylpyrazole)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4206
_journal_paper_doi               10.1039/b207541p
_journal_year                    2002
_chemical_formula_moiety         'C21 H36 Cl N6 Zn, P F6, C H2 Cl2'
_chemical_formula_sum            'C22 H38 Cl3 F6 N6 P Zn'
_chemical_formula_weight         703.27
_chemical_name_systematic
; 
Chloro-tris[5-tertbutylpyrazole]zinc(II) hexafluorophosphate 
dichloromethane solvate
;
_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                90.2896(5)
_cell_angle_beta                 91.5739(5)
_cell_angle_gamma                96.3712(7)
_cell_formula_units_Z            4
_cell_length_a                   14.4475(2)
_cell_length_b                   14.7862(2)
_cell_length_c                   15.1702(2)
_cell_measurement_reflns_used    59093
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29
_cell_volume                     3219.38(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Area detector scans'
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59093
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         14762
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0549
_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)+(0.0861P)²+5.0169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                12148
_reflns_number_total             14762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207541p.txt
_cod_data_source_block           sr15
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7012114
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
Zn1 Zn 0.41036(2) 0.37715(2) 0.70524(2) 0.02185(10) Uani 1 1 d . . .
Cl2 Cl 0.51952(5) 0.41266(5) 0.81077(5) 0.02751(16) Uani 1 1 d . . .
N3 N 0.47621(17) 0.38804(16) 0.59131(16) 0.0221(5) Uani 1 1 d . . .
N4 N 0.45570(17) 0.33481(16) 0.51865(16) 0.0222(5) Uani 1 1 d . . .
H4 H 0.4033 0.2990 0.5104 0.027 Uiso 1 1 calc R . .
C5 C 0.5250(2) 0.34336(19) 0.46086(19) 0.0214(5) Uani 1 1 d . . .
C6 C 0.5939(2) 0.4061(2) 0.4978(2) 0.0257(6) Uani 1 1 d . . .
H6 H 0.6518 0.4276 0.4730 0.031 Uiso 1 1 calc R . .
C7 C 0.5612(2) 0.4309(2) 0.5781(2) 0.0250(6) Uani 1 1 d . . .
H7 H 0.5945 0.4727 0.6184 0.030 Uiso 1 1 calc R . .
C8 C 0.5199(2) 0.2926(2) 0.3737(2) 0.0258(6) Uani 1 1 d . . .
C9 C 0.6197(3) 0.2812(2) 0.3471(3) 0.0372(8) Uani 1 1 d . . .
H9A H 0.6557 0.3412 0.3433 0.056 Uiso 1 1 calc R . .
H9B H 0.6181 0.2505 0.2895 0.056 Uiso 1 1 calc R . .
H9C H 0.6490 0.2446 0.3913 0.056 Uiso 1 1 calc R . .
C10 C 0.4640(2) 0.1985(2) 0.3823(2) 0.0321(7) Uani 1 1 d . . .
H10A H 0.4955 0.1622 0.4252 0.048 Uiso 1 1 calc R . .
H10B H 0.4595 0.1674 0.3248 0.048 Uiso 1 1 calc R . .
H10C H 0.4013 0.2058 0.4022 0.048 Uiso 1 1 calc R . .
C11 C 0.4732(3) 0.3487(2) 0.3039(2) 0.0387(8) Uani 1 1 d . . .
H11A H 0.4087 0.3537 0.3199 0.058 Uiso 1 1 calc R . .
H11B H 0.4738 0.3186 0.2463 0.058 Uiso 1 1 calc R . .
H11C H 0.5074 0.4097 0.3011 0.058 Uiso 1 1 calc R . .
N12 N 0.31450(17) 0.46314(17) 0.72911(17) 0.0238(5) Uani 1 1 d . . .
N13 N 0.23930(17) 0.47768(17) 0.67800(17) 0.0255(5) Uani 1 1 d . . .
H13 H 0.2251 0.4507 0.6268 0.031 Uiso 1 1 calc R . .
C14 C 0.1887(2) 0.5386(2) 0.7151(2) 0.0259(6) Uani 1 1 d . . .
C15 C 0.2337(2) 0.5645(2) 0.7944(2) 0.0292(6) Uani 1 1 d . . .
H15 H 0.2156 0.6067 0.8363 0.035 Uiso 1 1 calc R . .
C16 C 0.3106(2) 0.5162(2) 0.8001(2) 0.0265(6) Uani 1 1 d . . .
H16 H 0.3546 0.5203 0.8480 0.032 Uiso 1 1 calc R . .
C17 C 0.1013(2) 0.5657(2) 0.6706(2) 0.0319(7) Uani 1 1 d . . .
C18 C 0.0694(3) 0.6459(3) 0.7210(4) 0.0570(12) Uani 1 1 d . . .
H18A H 0.0554 0.6276 0.7816 0.086 Uiso 1 1 calc R . .
H18B H 0.0134 0.6648 0.6918 0.086 Uiso 1 1 calc R . .
H18C H 0.1191 0.6968 0.7219 0.086 Uiso 1 1 calc R . .
C19 C 0.0257(3) 0.4845(3) 0.6707(3) 0.0449(9) Uani 1 1 d . . .
H19A H 0.0472 0.4333 0.6388 0.067 Uiso 1 1 calc R . .
H19B H -0.0313 0.5015 0.6418 0.067 Uiso 1 1 calc R . .
H19C H 0.0127 0.4666 0.7317 0.067 Uiso 1 1 calc R . .
C20 C 0.1203(3) 0.5931(4) 0.5752(3) 0.0558(12) Uani 1 1 d . . .
H20A H 0.1705 0.6433 0.5743 0.084 Uiso 1 1 calc R . .
H20B H 0.0637 0.6125 0.5476 0.084 Uiso 1 1 calc R . .
H20C H 0.1388 0.5409 0.5426 0.084 Uiso 1 1 calc R . .
N21 N 0.33393(18) 0.25535(17) 0.70646(18) 0.0264(5) Uani 1 1 d . . .
N22 N 0.35827(18) 0.17404(17) 0.67777(17) 0.0254(5) Uani 1 1 d . . .
H22 H 0.4143 0.1656 0.6603 0.030 Uiso 1 1 calc R . .
C23 C 0.2862(2) 0.1083(2) 0.6795(2) 0.0280(6) Uani 1 1 d . . .
C24 C 0.2116(2) 0.1484(2) 0.7110(3) 0.0363(8) Uani 1 1 d . . .
H24 H 0.1505 0.1198 0.7202 0.044 Uiso 1 1 calc R . .
C25 C 0.2445(2) 0.2396(2) 0.7265(2) 0.0345(7) Uani 1 1 d . . .
H25 H 0.2082 0.2842 0.7484 0.041 Uiso 1 1 calc R . .
C26 C 0.2938(3) 0.0122(2) 0.6488(3) 0.0356(7) Uani 1 1 d . . .
C27 C 0.3710(3) -0.0268(3) 0.7040(4) 0.0573(12) Uani 1 1 d . . .
H27A H 0.4315 0.0063 0.6908 0.086 Uiso 1 1 calc R . .
H27B H 0.3714 -0.0914 0.6894 0.086 Uiso 1 1 calc R . .
H27C H 0.3590 -0.0202 0.7668 0.086 Uiso 1 1 calc R . .
C28 C 0.3186(4) 0.0142(3) 0.5511(3) 0.0566(12) Uani 1 1 d . . .
H28A H 0.2680 0.0367 0.5161 0.085 Uiso 1 1 calc R . .
H28B H 0.3273 -0.0474 0.5313 0.085 Uiso 1 1 calc R . .
H28C H 0.3763 0.0545 0.5434 0.085 Uiso 1 1 calc R . .
C29 C 0.2019(3) -0.0463(3) 0.6623(3) 0.0499(10) Uani 1 1 d . . .
H29A H 0.1850 -0.0428 0.7242 0.075 Uiso 1 1 calc R . .
H29B H 0.2085 -0.1096 0.6466 0.075 Uiso 1 1 calc R . .
H29C H 0.1531 -0.0242 0.6248 0.075 Uiso 1 1 calc R . .
P30 P 0.19271(6) 0.31884(6) 0.46200(6) 0.03088(19) Uani 1 1 d . . .
F31 F 0.14345(17) 0.31606(19) 0.55451(17) 0.0556(6) Uani 1 1 d . . .
F32 F 0.26261(15) 0.24900(15) 0.49792(17) 0.0459(5) Uani 1 1 d . . .
F33 F 0.2455(2) 0.3224(2) 0.37173(18) 0.0702(8) Uani 1 1 d . . .
F34 F 0.12718(19) 0.3904(2) 0.4269(2) 0.0726(9) Uani 1 1 d . . .
F35 F 0.12179(17) 0.23660(19) 0.4276(2) 0.0643(8) Uani 1 1 d . . .
F36 F 0.26575(16) 0.40134(15) 0.4997(2) 0.0551(7) Uani 1 1 d . . .
Zn37 Zn 0.64839(2) 0.16301(2) 0.74722(2) 0.02528(10) Uani 1 1 d . . .
Cl38 Cl 0.57168(5) 0.15901(6) 0.61603(5) 0.03113(17) Uani 1 1 d . . .
N39 N 0.71952(19) 0.28626(18) 0.75806(17) 0.0271(5) Uani 1 1 d . . .
N40 N 0.74266(18) 0.33511(17) 0.83331(17) 0.0261(5) Uani 1 1 d . . .
H40 H 0.7390 0.3124 0.8867 0.031 Uiso 1 1 calc R . .
C41 C 0.7720(2) 0.4228(2) 0.8156(2) 0.0275(6) Uani 1 1 d . . .
C42 C 0.7681(2) 0.4312(2) 0.7252(2) 0.0316(7) Uani 1 1 d . . .
H42 H 0.7843 0.4847 0.6920 0.038 Uiso 1 1 calc R . .
C43 C 0.7353(2) 0.3449(2) 0.6924(2) 0.0317(7) Uani 1 1 d . . .
H43 H 0.7256 0.3300 0.6316 0.038 Uiso 1 1 calc R . .
C44 C 0.8014(2) 0.4908(2) 0.8885(2) 0.0323(7) Uani 1 1 d . . .
C45 C 0.8142(3) 0.5863(3) 0.8490(3) 0.0515(10) Uani 1 1 d . . .
H45A H 0.8338 0.6309 0.8957 0.077 Uiso 1 1 calc R . .
H45B H 0.7552 0.6002 0.8218 0.077 Uiso 1 1 calc R . .
H45C H 0.8620 0.5888 0.8041 0.077 Uiso 1 1 calc R . .
C46 C 0.7265(3) 0.4867(2) 0.9586(2) 0.0358(7) Uani 1 1 d . . .
H46A H 0.7180 0.4254 0.9835 0.054 Uiso 1 1 calc R . .
H46B H 0.6676 0.5010 0.9315 0.054 Uiso 1 1 calc R . .
H46C H 0.7462 0.5309 1.0056 0.054 Uiso 1 1 calc R . .
C47 C 0.8938(3) 0.4682(3) 0.9306(3) 0.0561(12) Uani 1 1 d . . .
H47A H 0.8856 0.4063 0.9541 0.084 Uiso 1 1 calc R . .
H47B H 0.9128 0.5114 0.9786 0.084 Uiso 1 1 calc R . .
H47C H 0.9419 0.4723 0.8860 0.084 Uiso 1 1 calc R . .
N48 N 0.71825(18) 0.05284(17) 0.75038(17) 0.0259(5) Uani 1 1 d . . .
N49 N 0.78996(18) 0.03534(18) 0.80502(18) 0.0278(5) Uani 1 1 d . . .
H49 H 0.8106 0.0702 0.8502 0.033 Uiso 1 1 calc R . .
C50 C 0.8257(2) -0.0413(2) 0.7822(2) 0.0282(6) Uani 1 1 d . . .
C51 C 0.7735(2) -0.0763(2) 0.7101(3) 0.0361(8) Uani 1 1 d . . .
H51 H 0.7804 -0.1309 0.6788 0.043 Uiso 1 1 calc R . .
C52 C 0.7087(2) -0.0157(2) 0.6924(2) 0.0304(7) Uani 1 1 d . . .
H52 H 0.6636 -0.0223 0.6454 0.036 Uiso 1 1 calc R . .
C53 C 0.9082(2) -0.0743(2) 0.8317(3) 0.0343(7) Uani 1 1 d . . .
C54 C 0.9828(3) 0.0059(3) 0.8536(4) 0.0621(13) Uani 1 1 d . . .
H54A H 0.9997 0.0388 0.7994 0.093 Uiso 1 1 calc R . .
H54B H 1.0381 -0.0172 0.8799 0.093 Uiso 1 1 calc R . .
H54C H 0.9579 0.0473 0.8953 0.093 Uiso 1 1 calc R . .
C55 C 0.8782(4) -0.1167(4) 0.9200(4) 0.0704(15) Uani 1 1 d . . .
H55A H 0.9323 -0.1375 0.9509 0.106 Uiso 1 1 calc R . .
H55B H 0.8307 -0.1685 0.9092 0.106 Uiso 1 1 calc R . .
H55C H 0.8523 -0.0711 0.9563 0.106 Uiso 1 1 calc R . .
C56 C 0.9496(4) -0.1450(4) 0.7778(4) 0.0783(18) Uani 1 1 d . . .
H56A H 0.9731 -0.1177 0.7229 0.117 Uiso 1 1 calc R . .
H56B H 0.9016 -0.1956 0.7639 0.117 Uiso 1 1 calc R . .
H56C H 1.0009 -0.1676 0.8116 0.117 Uiso 1 1 calc R . .
N57 N 0.55550(19) 0.14671(18) 0.84366(18) 0.0292(6) Uani 1 1 d . . .
N58 N 0.52213(18) 0.21245(18) 0.89181(17) 0.0268(5) Uani 1 1 d . . .
H58 H 0.5376 0.2711 0.8844 0.032 Uiso 1 1 calc R . .
C59 C 0.4624(2) 0.1772(2) 0.9524(2) 0.0283(6) Uani 1 1 d . . .
C60 C 0.4568(3) 0.0838(2) 0.9427(2) 0.0387(8) Uani 1 1 d . . .
H60 H 0.4199 0.0393 0.9753 0.046 Uiso 1 1 calc R . .
C61 C 0.5163(3) 0.0685(2) 0.8753(2) 0.0383(8) Uani 1 1 d . . .
H61 H 0.5275 0.0101 0.8547 0.046 Uiso 1 1 calc R . .
C62 C 0.4144(2) 0.2360(2) 1.0149(2) 0.0333(7) Uani 1 1 d . . .
C63 C 0.3274(3) 0.2645(3) 0.9669(3) 0.0472(10) Uani 1 1 d . . .
H63A H 0.2874 0.2100 0.9467 0.071 Uiso 1 1 calc R . .
H63B H 0.3462 0.3022 0.9161 0.071 Uiso 1 1 calc R . .
H63C H 0.2931 0.2994 1.0075 0.071 Uiso 1 1 calc R . .
C64 C 0.4800(3) 0.3210(3) 1.0430(2) 0.0437(9) Uani 1 1 d . . .
H64A H 0.4965 0.3577 0.9909 0.066 Uiso 1 1 calc R . .
H64B H 0.5367 0.3023 1.0710 0.066 Uiso 1 1 calc R . .
H64C H 0.4486 0.3571 1.0848 0.066 Uiso 1 1 calc R . .
C65 C 0.3869(3) 0.1798(3) 1.0966(2) 0.0425(9) Uani 1 1 d . . .
H65A H 0.4429 0.1612 1.1259 0.064 Uiso 1 1 calc R . .
H65B H 0.3450 0.1257 1.0788 0.064 Uiso 1 1 calc R . .
H65C H 0.3550 0.2168 1.1373 0.064 Uiso 1 1 calc R . .
P66A P 0.7691(4) 0.1760(4) 1.0449(3) 0.0302(14) Uiso 0.33 1 d PD A 1
F67A F 0.7162(5) 0.2578(5) 1.0112(5) 0.0412(15) Uiso 0.33 1 d PD A 1
F68A F 0.8216(6) 0.1745(5) 0.9417(5) 0.052(2) Uiso 0.33 1 d PD A 1
F69A F 0.8329(7) 0.0939(6) 1.0653(6) 0.069(2) Uiso 0.33 1 d PD A 1
F70A F 0.7323(8) 0.1819(7) 1.1359(6) 0.083(3) Uiso 0.33 1 d PD A 1
F71A F 0.6892(6) 0.1067(6) 1.0112(6) 0.066(2) Uiso 0.33 1 d PD A 1
F72A F 0.8666(6) 0.2457(6) 1.0607(6) 0.065(2) Uiso 0.33 1 d PD A 1
P66B P 0.7717(4) 0.1622(3) 1.0367(3) 0.0310(14) Uiso 0.33 1 d PD B 2
F67B F 0.7534(6) 0.2721(5) 1.0334(5) 0.0510(18) Uiso 0.33 1 d PD B 2
F68B F 0.7467(6) 0.1628(5) 0.9344(4) 0.051(2) Uiso 0.33 1 d PD B 2
F69B F 0.7881(8) 0.0609(6) 1.0409(7) 0.087(3) Uiso 0.33 1 d PD B 2
F70B F 0.8057(7) 0.1695(7) 1.1378(6) 0.076(3) Uiso 0.33 1 d PD B 2
F71B F 0.6663(5) 0.1383(6) 1.0547(6) 0.069(2) Uiso 0.33 1 d PD B 2
F72B F 0.8812(6) 0.1967(9) 1.0208(8) 0.112(4) Uiso 0.33 1 d PD B 2
P66C P 0.7885(3) 0.1790(3) 1.0342(3) 0.0245(9) Uiso 0.33 1 d PD C 3
F67C F 0.6880(9) 0.2238(12) 1.0267(11) 0.193(10) Uiso 0.33 1 d PD C 3
F68C F 0.7863(7) 0.1787(5) 0.9286(4) 0.0436(18) Uiso 0.33 1 d PD C 3
F69C F 0.8734(8) 0.1273(9) 1.0333(9) 0.123(5) Uiso 0.33 1 d PD C 3
F70C F 0.7745(8) 0.1840(6) 1.1416(5) 0.055(2) Uiso 0.33 1 d PD C 3
F71C F 0.7246(9) 0.0787(7) 1.0282(8) 0.098(4) Uiso 0.33 1 d PD C 3
F72C F 0.8376(8) 0.2762(6) 1.0393(7) 0.085(3) Uiso 0.33 1 d PD C 3
C73 C 0.9704(4) 0.7444(4) 0.1211(3) 0.0655(13) Uani 1 1 d D . .
H73A H 0.9361 0.7984 0.1136 0.079 Uiso 1 1 calc R D 1
H73B H 1.0136 0.7431 0.0716 0.079 Uiso 1 1 calc R D 1
Cl74 Cl 0.89086(8) 0.64553(8) 0.11709(9) 0.0584(3) Uani 1 1 d D E .
Cl75A Cl 1.0358(3) 0.7546(4) 0.2223(3) 0.0978(16) Uani 0.70 1 d PD E 1
Cl75B Cl 1.0378(4) 0.7509(4) 0.2189(3) 0.0309(11) Uiso 0.30 1 d PD E 2
C76A C 0.0506(6) 0.8396(7) 0.4509(8) 0.061(3) Uani 0.55 1 d PD F 1
H76A H 0.0343 0.8416 0.5138 0.074 Uiso 0.55 1 calc PR F 1
H76B H 0.0072 0.7926 0.4199 0.074 Uiso 0.55 1 calc PR F 1
Cl77A Cl 0.0472(2) 0.9517(2) 0.39942(19) 0.0944(7) Uani 0.70 1 d PD . .
Cl78A Cl 0.1689(3) 0.8176(3) 0.4395(3) 0.0895(14) Uani 0.55 1 d PD F 1
C76B C 0.0239(16) 0.8556(12) 0.4632(15) 0.022(5) Uiso 0.15 1 d PD F 2
H76C H 0.0259 0.8731 0.5263 0.026 Uiso 0.15 1 calc PR F 2
H76D H -0.0392 0.8255 0.4480 0.026 Uiso 0.15 1 calc PR F 2
Cl78B Cl 0.1048(11) 0.7823(9) 0.4446(10) 0.095(5) Uiso 0.15 1 d PD F 2
Cl77C Cl 0.1438(7) 0.7969(5) 0.4340(6) 0.0703(19) Uiso 0.30 1 d PD . .
C76C C 0.048(4) 0.822(4) 0.493(3) 0.13(3) Uiso 0.15 1 d PD F 3
H76E H 0.0663 0.8412 0.5539 0.162 Uiso 0.15 1 calc PR F 3
H76F H -0.0006 0.7693 0.4936 0.162 Uiso 0.15 1 calc PR F 3
Cl78C Cl 0.0135(9) 0.9113(10) 0.4295(11) 0.092(4) Uiso 0.15 1 d PD F 3
C76D C 0.078(5) 0.878(4) 0.394(2) 0.15(2) Uiso 0.15 1 d PD F 4
H76G H 0.0278 0.8463 0.3563 0.177 Uiso 0.15 1 calc PR F 4
H76H H 0.1185 0.9180 0.3555 0.177 Uiso 0.15 1 calc PR F 4
Cl78D Cl 0.0258(14) 0.9493(14) 0.4687(16) 0.148(7) Uiso 0.15 1 d PD . 4
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N3 Zn1 N21 107.92(10) . . ?
N3 Zn1 N12 118.35(10) . . ?
N21 Zn1 N12 102.26(10) . . ?
N3 Zn1 Cl2 106.01(7) . . ?
N21 Zn1 Cl2 119.62(8) . . ?
N12 Zn1 Cl2 103.38(8) . . ?
C7 N3 N4 105.1(2) . . ?
C7 N3 Zn1 126.8(2) . . ?
N4 N3 Zn1 126.06(19) . . ?
C5 N4 N3 111.9(2) . . ?
N4 C5 C6 106.1(3) . . ?
N4 C5 C8 123.0(3) . . ?
C6 C5 C8 130.9(3) . . ?
C7 C6 C5 106.0(3) . . ?
N3 C7 C6 110.8(3) . . ?
C5 C8 C9 108.1(3) . . ?
C5 C8 C11 108.9(2) . . ?
C9 C8 C11 109.7(3) . . ?
C5 C8 C10 110.6(2) . . ?
C9 C8 C10 109.6(3) . . ?
C11 C8 C10 109.9(3) . . ?
C16 N12 N13 105.3(2) . . ?
C16 N12 Zn1 127.1(2) . . ?
N13 N12 Zn1 127.6(2) . . ?
C14 N13 N12 111.9(2) . . ?
N13 C14 C15 106.2(3) . . ?
N13 C14 C17 121.7(3) . . ?
C15 C14 C17 132.1(3) . . ?
C14 C15 C16 105.8(3) . . ?
N12 C16 C15 110.9(3) . . ?
C14 C17 C18 108.9(3) . . ?
C14 C17 C20 110.2(3) . . ?
C18 C17 C20 109.7(4) . . ?
C14 C17 C19 108.9(3) . . ?
C18 C17 C19 110.3(3) . . ?
C20 C17 C19 108.8(3) . . ?
C25 N21 N22 105.6(3) . . ?
C25 N21 Zn1 126.2(2) . . ?
N22 N21 Zn1 127.8(2) . . ?
C23 N22 N21 111.6(3) . . ?
N22 C23 C24 106.5(3) . . ?
N22 C23 C26 122.4(3) . . ?
C24 C23 C26 131.1(3) . . ?
C23 C24 C25 105.8(3) . . ?
N21 C25 C24 110.4(3) . . ?
C23 C26 C29 109.6(3) . . ?
C23 C26 C28 108.7(3) . . ?
C29 C26 C28 110.8(3) . . ?
C23 C26 C27 108.8(3) . . ?
C29 C26 C27 108.9(3) . . ?
C28 C26 C27 109.9(4) . . ?
F35 P30 F34 91.72(16) . . ?
F35 P30 F33 91.31(17) . . ?
F34 P30 F33 90.89(18) . . ?
F35 P30 F31 90.37(15) . . ?
F34 P30 F31 90.45(17) . . ?
F33 P30 F31 177.82(16) . . ?
F35 P30 F32 90.32(14) . . ?
F34 P30 F32 177.86(15) . . ?
F33 P30 F32 88.39(15) . . ?
F31 P30 F32 90.21(14) . . ?
F35 P30 F36 178.37(17) . . ?
F34 P30 F36 89.52(15) . . ?
F33 P30 F36 89.73(17) . . ?
F31 P30 F36 88.56(15) . . ?
F32 P30 F36 88.46(12) . . ?
N39 Zn37 N48 119.07(11) . . ?
N39 Zn37 N57 109.34(11) . . ?
N48 Zn37 N57 106.31(11) . . ?
N39 Zn37 Cl38 106.36(8) . . ?
N48 Zn37 Cl38 106.34(8) . . ?
N57 Zn37 Cl38 109.11(8) . . ?
C43 N39 N40 105.5(3) . . ?
C43 N39 Zn37 125.5(2) . . ?
N40 N39 Zn37 127.5(2) . . ?
C41 N40 N39 111.5(3) . . ?
N40 C41 C42 106.6(3) . . ?
N40 C41 C44 121.5(3) . . ?
C42 C41 C44 131.9(3) . . ?
C41 C42 C43 105.7(3) . . ?
N39 C43 C42 110.7(3) . . ?
C41 C44 C45 108.8(3) . . ?
C41 C44 C47 109.0(3) . . ?
C45 C44 C47 109.9(3) . . ?
C41 C44 C46 110.0(3) . . ?
C45 C44 C46 109.5(3) . . ?
C47 C44 C46 109.6(3) . . ?
C52 N48 N49 104.9(2) . . ?
C52 N48 Zn37 126.1(2) . . ?
N49 N48 Zn37 128.7(2) . . ?
C50 N49 N48 112.2(3) . . ?
N49 C50 C51 106.0(3) . . ?
N49 C50 C53 122.3(3) . . ?
C51 C50 C53 131.6(3) . . ?
C50 C51 C52 106.1(3) . . ?
N48 C52 C51 110.8(3) . . ?
C56 C53 C50 110.4(3) . . ?
C56 C53 C55 108.5(4) . . ?
C50 C53 C55 110.7(3) . . ?
C56 C53 C54 110.0(4) . . ?
C50 C53 C54 110.5(3) . . ?
C55 C53 C54 106.6(4) . . ?
C61 N57 N58 105.5(3) . . ?
C61 N57 Zn37 126.9(2) . . ?
N58 N57 Zn37 127.5(2) . . ?
C59 N58 N57 111.7(3) . . ?
N58 C59 C60 106.2(3) . . ?
N58 C59 C62 122.6(3) . . ?
C60 C59 C62 131.2(3) . . ?
C59 C60 C61 105.8(3) . . ?
N57 C61 C60 110.7(3) . . ?
C59 C62 C65 108.5(3) . . ?
C59 C62 C63 108.1(3) . . ?
C65 C62 C63 110.3(3) . . ?
C59 C62 C64 110.6(3) . . ?
C65 C62 C64 109.4(3) . . ?
C63 C62 C64 109.9(3) . . ?
F70A P66A F71A 94.7(6) . . ?
F70A P66A F67A 92.4(5) . . ?
F71A P66A F67A 91.2(5) . . ?
F70A P66A F69A 96.5(6) . . ?
F71A P66A F69A 90.2(6) . . ?
F67A P66A F69A 170.9(6) . . ?
F70A P66A F72A 97.8(6) . . ?
F71A P66A F72A 167.3(6) . . ?
F67A P66A F72A 90.6(5) . . ?
F69A P66A F72A 86.1(5) . . ?
F70A P66A F68A 174.9(7) . . ?
F71A P66A F68A 90.3(5) . . ?
F67A P66A F68A 88.4(4) . . ?
F69A P66A F68A 82.6(5) . . ?
F72A P66A F68A 77.2(5) . . ?
F69B P66B F71B 91.3(6) . . ?
F69B P66B F68B 96.1(5) . . ?
F71B P66B F68B 89.0(5) . . ?
F69B P66B F70B 86.9(6) . . ?
F71B P66B F70B 96.1(6) . . ?
F68B P66B F70B 174.0(7) . . ?
F69B P66B F72B 93.6(7) . . ?
F71B P66B F72B 174.8(7) . . ?
F68B P66B F72B 92.3(6) . . ?
F70B P66B F72B 82.3(6) . . ?
F69B P66B F67B 179.2(7) . . ?
F71B P66B F67B 88.3(5) . . ?
F68B P66B F67B 84.5(4) . . ?
F70B P66B F67B 92.5(5) . . ?
F72B P66B F67B 86.8(6) . . ?
F69C P66C F72C 99.1(7) . . ?
F69C P66C F68C 89.2(6) . . ?
F72C P66C F68C 92.5(5) . . ?
F69C P66C F70C 99.3(6) . . ?
F72C P66C F70C 88.4(5) . . ?
F68C P66C F70C 171.2(6) . . ?
F69C P66C F71C 87.0(7) . . ?
F72C P66C F71C 173.8(7) . . ?
F68C P66C F71C 87.3(5) . . ?
F70C P66C F71C 90.9(5) . . ?
F69C P66C F67C 172.0(8) . . ?
F72C P66C F67C 87.8(7) . . ?
F68C P66C F67C 86.4(7) . . ?
F70C P66C F67C 84.9(7) . . ?
F71C P66C F67C 86.0(7) . . ?
Cl75B C73 Cl74 111.4(3) . . ?
Cl74 C73 Cl75A 111.9(3) . . ?
Cl78A C76A Cl77A 103.5(5) . . ?
Cl78B C76B Cl77A 109.6(11) . . ?
Cl77C C76C Cl78C 99.9(13) . . ?
Cl77C C76D Cl78D 120.1(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.994(2) . ?
Zn1 N21 2.006(3) . ?
Zn1 N12 2.020(2) . ?
Zn1 Cl2 2.2349(8) . ?
N3 C7 1.338(4) . ?
N3 N4 1.358(3) . ?
N4 C5 1.345(4) . ?
C5 C6 1.388(4) . ?
C5 C8 1.513(4) . ?
C6 C7 1.380(4) . ?
C8 C9 1.535(5) . ?
C8 C11 1.536(5) . ?
C8 C10 1.537(4) . ?
N12 C16 1.335(4) . ?
N12 N13 1.355(3) . ?
N13 C14 1.351(4) . ?
C14 C15 1.383(5) . ?
C14 C17 1.510(4) . ?
C15 C16 1.388(4) . ?
C17 C18 1.527(5) . ?
C17 C20 1.528(5) . ?
C17 C19 1.531(5) . ?
N21 C25 1.331(4) . ?
N21 N22 1.362(3) . ?
N22 C23 1.344(4) . ?
C23 C24 1.381(5) . ?
C23 C26 1.510(4) . ?
C24 C25 1.396(5) . ?
C26 C29 1.522(5) . ?
C26 C28 1.534(6) . ?
C26 C27 1.540(6) . ?
P30 F35 1.578(2) . ?
P30 F34 1.581(3) . ?
P30 F33 1.584(3) . ?
P30 F31 1.590(3) . ?
P30 F32 1.609(2) . ?
P30 F36 1.613(2) . ?
Zn37 N39 1.994(3) . ?
Zn37 N48 2.009(2) . ?
Zn37 N57 2.010(3) . ?
Zn37 Cl38 2.2486(8) . ?
N39 C43 1.332(4) . ?
N39 N40 1.362(4) . ?
N40 C41 1.349(4) . ?
C41 C42 1.378(5) . ?
C41 C44 1.510(4) . ?
C42 C43 1.395(5) . ?
C44 C45 1.530(5) . ?
C44 C47 1.535(5) . ?
C44 C46 1.535(5) . ?
N48 C52 1.332(4) . ?
N48 N49 1.357(3) . ?
N49 C50 1.344(4) . ?
C50 C51 1.377(5) . ?
C50 C53 1.518(4) . ?
C51 C52 1.388(5) . ?
C53 C56 1.508(6) . ?
C53 C55 1.535(6) . ?
C53 C54 1.540(5) . ?
N57 C61 1.328(5) . ?
N57 N58 1.352(4) . ?
N58 C59 1.346(4) . ?
C59 C60 1.381(5) . ?
C59 C62 1.514(5) . ?
C60 C61 1.386(5) . ?
C62 C65 1.532(5) . ?
C62 C63 1.535(5) . ?
C62 C64 1.539(5) . ?
P66A F70A 1.498(9) . ?
P66A F71A 1.530(9) . ?
P66A F67A 1.581(7) . ?
P66A F69A 1.629(8) . ?
P66A F72A 1.661(9) . ?
P66A F68A 1.760(8) . ?
P66B F69B 1.543(9) . ?
P66B F71B 1.557(9) . ?
P66B F68B 1.584(8) . ?
P66B F70B 1.598(9) . ?
P66B F72B 1.632(10) . ?
P66B F67B 1.676(8) . ?
P66C F69C 1.516(10) . ?
P66C F72C 1.531(9) . ?
P66C F68C 1.600(7) . ?
P66C F70C 1.650(8) . ?
P66C F71C 1.659(9) . ?
P66C F67C 1.663(11) . ?
C73 Cl75B 1.749(7) . ?
C73 Cl74 1.757(5) . ?
C73 Cl75A 1.778(7) . ?
Cl77A C76B 1.729(16) . ?
Cl77A C76A 1.840(10) . ?
C76A Cl78A 1.788(10) . ?
C76B Cl78B 1.709(17) . ?
Cl77C C76D 1.71(2) . ?
Cl77C C76C 1.73(2) . ?
C76C Cl78C 1.75(2) . ?
C76D Cl78D 1.78(2) . ?
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
N4 H4 F32 0.88 2.09 2.942(3) 163.4 .
N13 H13 F31 0.88 2.44 3.196(4) 144.6 .
N13 H13 F36 0.88 2.18 2.976(4) 150.9 .
N22 H22 Cl38 0.88 2.40 3.277(3) 174.0 .
N40 H40 F67A 0.88 2.08 2.955(7) 174.4 .
N40 H40 F68A 0.88 2.60 3.191(9) 125.0 .
N40 H40 F67B 0.88 2.32 3.185(8) 169.2 .
N40 H40 F68B 0.88 2.34 2.985(8) 129.9 .
N40 H40 F67C 0.88 2.58 3.438(19) 165.0 .
N40 H40 F68C 0.88 2.25 2.855(8) 125.6 .
N49 H49 F68A 0.88 2.06 2.904(8) 160.5 .
N49 H49 F68B 0.88 2.17 2.844(8) 133.4 .
N49 H49 F68C 0.88 2.06 2.828(8) 145.3 .
N58 H58 Cl2 0.88 2.41 3.215(3) 151.6 .
