#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315289.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_4315289
loop_
_publ_author_name
'A. Dei'
'G. Poneti'
'L. Sorace'
_publ_contact_author_address
;
Department of Chemistry
University of Florence
Via della Lastruccia 3
Sesto Fiorentino (FI)
Italy
;
_publ_contact_author_email       andrea.dei@unifi.it
_publ_contact_author_fax         39(055)4573280
_publ_contact_author_name        'Dei, A.'
_publ_contact_author_phone       39(055)4573372
_publ_section_title
;
 Metal Dilution Effects on Entropy and Light-Induced Valence Tautomeric
 Interconversion in a 1:1 Cobalt-Dioxolene Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3271
_journal_page_last               3277
_journal_paper_doi               10.1021/ic902255j
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C82 H100 F12 N8 O4 P2 Zn2'
_chemical_formula_sum            'C82 H100 F12 N8 O4 P2 Zn2'
_chemical_formula_weight         1682.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-05-21T16:15:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.190(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.650(5)
_cell_length_b                   32.283(5)
_cell_length_c                   22.092(5)
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      3.78
_cell_measurement_wavelength     0.71073
_cell_volume                     8287(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30476
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
        (compiled Jun 21 2004,12:00:08)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         11327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1091
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+33.9593*P+(0.1082P)²+0.0400sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2775
_reflns_number_gt                6070
_reflns_number_total             11327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902255j_si_001.cif
_cod_data_source_block           filtro055
_cod_database_code               4315289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.52122(9) 0.12690(4) 0.45638(5) 0.0551(4) Uani 1 1 d . . .
O11 O 0.5998(5) 0.12633(19) 0.5407(3) 0.0525(16) Uani 1 1 d . . .
O12 O 0.6872(5) 0.1045(2) 0.4371(3) 0.0590(17) Uani 1 1 d . . .
N11 N 0.4716(7) 0.1284(2) 0.3606(3) 0.056(2) Uani 1 1 d . . .
N21 N 0.9931(7) 0.3576(3) 0.5459(3) 0.057(2) Uani 1 1 d . . .
N13 N 0.4401(7) 0.0653(2) 0.4398(4) 0.062(2) Uani 1 1 d . A .
N14 N 0.5681(7) 0.1926(3) 0.4294(4) 0.065(2) Uani 1 1 d . . .
C11 C 0.7063(7) 0.1158(3) 0.5419(4) 0.047(2) Uani 1 1 d . . .
C12 C 0.7535(7) 0.1038(3) 0.4853(4) 0.046(2) Uani 1 1 d . . .
C13 C 0.8739(7) 0.0912(3) 0.4865(4) 0.051(2) Uani 1 1 d . . .
C14 C 0.9346(7) 0.0920(3) 0.5406(4) 0.051(2) Uani 1 1 d . . .
H14 H 1.0116 0.0843 0.5414 0.061 Uiso 1 1 calc R . .
C15 C 0.8910(8) 0.1036(3) 0.5973(4) 0.050(2) Uani 1 1 d . . .
C16 C 0.7781(7) 0.1157(3) 0.5962(4) 0.047(2) Uani 1 1 d . . .
H16 H 0.748 0.124 0.6321 0.056 Uiso 1 1 calc R . .
C130 C 0.9243(9) 0.0769(3) 0.4268(5) 0.066(3) Uani 1 1 d . . .
C131 C 0.9139(9) 0.1121(4) 0.3809(5) 0.079(3) Uani 1 1 d . . .
H13A H 0.8343 0.1191 0.3725 0.118 Uiso 1 1 calc R . .
H13B H 0.946 0.1036 0.3441 0.118 Uiso 1 1 calc R . .
H13C H 0.9549 0.1359 0.3973 0.118 Uiso 1 1 calc R . .
C132 C 0.8578(11) 0.0394(3) 0.4016(5) 0.085(4) Uani 1 1 d . . .
H13D H 0.7779 0.0464 0.3945 0.127 Uiso 1 1 calc R . .
H13E H 0.8658 0.0171 0.4304 0.127 Uiso 1 1 calc R . .
H13F H 0.8877 0.031 0.3642 0.127 Uiso 1 1 calc R . .
C133 C 1.0523(10) 0.0657(4) 0.4389(5) 0.105(5) Uani 1 1 d . . .
H13G H 1.0941 0.0896 0.4543 0.157 Uiso 1 1 calc R . .
H13H H 1.0826 0.0569 0.4018 0.157 Uiso 1 1 calc R . .
H13I H 1.0601 0.0438 0.4682 0.157 Uiso 1 1 calc R . .
C150 C 0.9709(9) 0.1032(4) 0.6544(5) 0.066(3) Uani 1 1 d . . .
C151 C 0.9116(12) 0.1129(6) 0.7099(5) 0.143(7) Uani 1 1 d . . .
H15A H 0.8765 0.1397 0.7059 0.215 Uiso 1 1 calc R . .
H15B H 0.9665 0.1127 0.7445 0.215 Uiso 1 1 calc R . .
H15C H 0.8535 0.0924 0.7153 0.215 Uiso 1 1 calc R . .
C152 C 1.0689(14) 0.1327(6) 0.6483(8) 0.170(8) Uani 1 1 d . . .
H15D H 1.0395 0.1603 0.6427 0.255 Uiso 1 1 calc R . .
H15E H 1.1102 0.1249 0.614 0.255 Uiso 1 1 calc R . .
H15F H 1.1199 0.1316 0.6845 0.255 Uiso 1 1 calc R . .
C153 C 1.0244(16) 0.0609(5) 0.6636(7) 0.162(8) Uani 1 1 d . . .
H15G H 1.0757 0.061 0.6996 0.243 Uiso 1 1 calc R . .
H15H H 1.0666 0.054 0.6292 0.243 Uiso 1 1 calc R . .
H15I H 0.965 0.0407 0.6677 0.243 Uiso 1 1 calc R . .
C112 C 0.3070(11) 0.1695(4) 0.5092(6) 0.076(3) Uani 1 1 d . . .
C212 C 0.2060(13) 0.1920(5) 0.5065(8) 0.108(5) Uani 1 1 d . . .
H212 H 0.1748 0.2019 0.5413 0.13 Uiso 1 1 calc R . .
C312 C 0.1538(14) 0.1989(6) 0.4489(10) 0.140(7) Uani 1 1 d . . .
H312 H 0.0867 0.2146 0.4444 0.168 Uiso 1 1 calc R . .
C412 C 0.1996(11) 0.1831(4) 0.3989(7) 0.104(5) Uani 1 1 d . . .
H412 H 0.1644 0.1877 0.3603 0.125 Uiso 1 1 calc R . .
C512 C 0.3022(8) 0.1593(3) 0.4066(5) 0.062(3) Uani 1 1 d . . .
C612 C 0.3589(16) 0.1644(7) 0.5677(10) 0.180(8) Uani 1 1 d . . .
H61A H 0.4274 0.1481 0.566 0.27 Uiso 1 1 calc R . .
H61B H 0.3065 0.1507 0.5925 0.27 Uiso 1 1 calc R . .
H61C H 0.3785 0.1911 0.5847 0.27 Uiso 1 1 calc R . .
C113 C 0.3922(9) 0.0397(4) 0.4809(7) 0.089(4) Uani 1 1 d . . .
C213 C 0.3375(13) 0.0031(5) 0.4585(10) 0.115(5) Uani 1 1 d . A .
H213 H 0.3033 -0.015 0.4847 0.138 Uiso 1 1 calc R . .
C313 C 0.3354(16) -0.0055(5) 0.3969(11) 0.139(7) Uani 1 1 d . . .
H313 H 0.2982 -0.0292 0.3817 0.167 Uiso 1 1 calc R A .
C413 C 0.3868(13) 0.0201(4) 0.3583(7) 0.102(4) Uani 1 1 d . A .
H413 H 0.3879 0.0136 0.3173 0.123 Uiso 1 1 calc R . .
C513 C 0.4360(9) 0.0549(3) 0.3809(6) 0.073(3) Uani 1 1 d . . .
C613 C 0.3847(13) 0.0525(5) 0.5417(7) 0.038(5) Uani 0.517(12) 1 d P A 4
H61D H 0.4272 0.0777 0.5487 0.056 Uiso 0.517(12) 1 calc PR A 4
H61E H 0.4162 0.0314 0.5687 0.056 Uiso 0.517(12) 1 calc PR A 4
H61F H 0.3055 0.0571 0.5491 0.056 Uiso 0.517(12) 1 calc PR A 4
C114 C 0.5817(9) 0.2262(5) 0.4635(8) 0.084(4) Uani 1 1 d . . .
C214 C 0.5883(14) 0.2658(7) 0.4370(12) 0.125(8) Uani 1 1 d . . .
H214 H 0.5996 0.2891 0.4614 0.15 Uiso 1 1 calc R . .
C314 C 0.5783(16) 0.2698(6) 0.3772(15) 0.161(12) Uani 1 1 d . . .
H314 H 0.5815 0.296 0.36 0.193 Uiso 1 1 calc R . .
C414 C 0.5634(10) 0.2355(5) 0.3399(7) 0.099(4) Uani 1 1 d . . .
H414 H 0.557 0.2382 0.2978 0.119 Uiso 1 1 calc R . .
C514 C 0.5582(9) 0.1971(4) 0.3671(6) 0.073(3) Uani 1 1 d . . .
C614 C 0.5801(18) 0.2259(8) 0.5236(12) 0.078(8) Uani 0.483(12) 1 d P . .
H61G H 0.5756 0.1979 0.5376 0.117 Uiso 0.483(12) 1 calc PR . .
H61H H 0.5144 0.2412 0.5352 0.117 Uiso 0.483(12) 1 calc PR . .
H61I H 0.6492 0.2386 0.5413 0.117 Uiso 0.483(12) 1 calc PR . .
C712 C 0.3500(6) 0.1402(2) 0.3517(3) 0.065(3) Uani 1 1 d . . .
H71A H 0.3051 0.1158 0.3402 0.078 Uiso 1 1 calc R . .
H71B H 0.3409 0.1597 0.3184 0.078 Uiso 1 1 calc R . .
C713 C 0.4902(6) 0.0854(2) 0.3395(3) 0.074(3) Uani 1 1 d R A .
H71C H 0.572 0.08 0.3395 0.089 Uiso 1 1 calc R . .
H71D H 0.4563 0.0822 0.2984 0.089 Uiso 1 1 calc R . .
C714 C 0.5473(10) 0.1584(4) 0.3326(4) 0.075(3) Uani 1 1 d . . .
H71E H 0.623 0.1462 0.3302 0.09 Uiso 1 1 calc R . .
H71F H 0.5164 0.1644 0.2915 0.09 Uiso 1 1 calc R . .
Zn2 Zn 0.93441(9) 0.36279(4) 0.45134(5) 0.0540(4) Uani 1 1 d . . .
O21 O 0.8502(5) 0.3647(2) 0.3690(3) 0.0579(17) Uani 1 1 d . . .
O22 O 0.7720(5) 0.3835(2) 0.4741(3) 0.0582(17) Uani 1 1 d . . .
N12 N 0.3552(6) 0.1544(3) 0.4614(4) 0.057(2) Uani 1 1 d . . .
N22 N 1.0983(6) 0.3345(2) 0.4400(4) 0.055(2) Uani 1 1 d . . .
N23 N 0.8866(7) 0.2955(3) 0.4745(4) 0.067(2) Uani 1 1 d . A .
N24 N 1.0212(7) 0.4230(2) 0.4715(4) 0.061(2) Uani 1 1 d . A .
C21 C 0.7430(8) 0.3748(3) 0.3684(4) 0.048(2) Uani 1 1 d . . .
C22 C 0.7007(8) 0.3847(3) 0.4279(4) 0.049(2) Uani 1 1 d . . .
C23 C 0.5797(8) 0.3966(3) 0.4297(4) 0.049(2) Uani 1 1 d . . .
C24 C 0.5170(8) 0.3972(3) 0.3768(5) 0.060(3) Uani 1 1 d . . .
H24 H 0.4398 0.4045 0.3776 0.072 Uiso 1 1 calc R . .
C25 C 0.5584(8) 0.3876(3) 0.3178(5) 0.058(3) Uani 1 1 d . B .
C26 C 0.6710(8) 0.3766(3) 0.3166(4) 0.059(3) Uani 1 1 d . . .
H26 H 0.6998 0.3702 0.2795 0.07 Uiso 1 1 calc R . .
C230 C 0.5297(8) 0.4077(3) 0.4886(5) 0.062(3) Uani 1 1 d . . .
C231 C 0.5451(10) 0.3711(4) 0.5328(5) 0.085(4) Uani 1 1 d . . .
H23A H 0.5137 0.3781 0.5704 0.128 Uiso 1 1 calc R . .
H23B H 0.6255 0.3649 0.5401 0.128 Uiso 1 1 calc R . .
H23C H 0.5056 0.3473 0.5155 0.128 Uiso 1 1 calc R . .
C232 C 0.5965(10) 0.4455(3) 0.5171(5) 0.083(3) Uani 1 1 d . . .
H23D H 0.5648 0.453 0.5545 0.124 Uiso 1 1 calc R . .
H23E H 0.5897 0.4685 0.4895 0.124 Uiso 1 1 calc R . .
H23F H 0.6762 0.4384 0.525 0.124 Uiso 1 1 calc R . .
C233 C 0.4011(9) 0.4191(4) 0.4801(6) 0.098(4) Uani 1 1 d . . .
H23G H 0.3736 0.4263 0.5186 0.147 Uiso 1 1 calc R . .
H23H H 0.3583 0.3958 0.4634 0.147 Uiso 1 1 calc R . .
H23I H 0.3912 0.4422 0.4529 0.147 Uiso 1 1 calc R . .
C250 C 0.4744(9) 0.3897(4) 0.2607(5) 0.074(3) Uani 1 1 d . . .
C251 C 0.536(2) 0.3875(8) 0.2007(11) 0.094(9) Uiso 0.56(2) 1 d P B 1
C252 C 0.414(3) 0.4346(9) 0.2566(14) 0.135(12) Uiso 0.56(2) 1 d P B 1
C253 C 0.382(2) 0.3563(9) 0.2635(12) 0.118(11) Uiso 0.56(2) 1 d P B 1
C254 C 0.498(3) 0.3507(11) 0.2167(15) 0.106(12) Uiso 0.44(2) 1 d P B 2
C255 C 0.519(3) 0.4247(11) 0.2184(15) 0.108(13) Uiso 0.44(2) 1 d P B 2
C256 C 0.352(3) 0.3948(11) 0.2729(15) 0.108(13) Uiso 0.44(2) 1 d P B 2
C122 C 1.1422(9) 0.3198(3) 0.3909(5) 0.065(3) Uani 1 1 d . . .
C222 C 1.2446(11) 0.2979(5) 0.3938(7) 0.103(5) Uani 1 1 d . . .
H222 H 1.276 0.2899 0.3581 0.123 Uiso 1 1 calc R . .
C322 C 1.2995(11) 0.2881(5) 0.4482(8) 0.112(5) Uani 1 1 d . . .
H322 H 1.3663 0.2722 0.4508 0.134 Uiso 1 1 calc R . .
C422 C 1.2533(10) 0.3022(4) 0.4979(7) 0.098(4) Uani 1 1 d . . .
H422 H 1.2887 0.2959 0.5359 0.117 Uiso 1 1 calc R . .
C522 C 1.1541(8) 0.3260(3) 0.4942(5) 0.060(3) Uani 1 1 d . . .
C622 C 1.0877(14) 0.3272(6) 0.3330(10) 0.179(8) Uani 1 1 d . . .
H62A H 1.0176 0.3423 0.3369 0.269 Uiso 1 1 calc R . .
H62B H 1.0704 0.3012 0.3131 0.269 Uiso 1 1 calc R . .
H62C H 1.1378 0.3431 0.3093 0.269 Uiso 1 1 calc R . .
C123 C 0.8719(11) 0.2628(5) 0.4384(7) 0.087(4) Uiso 1 1 d . . .
C223 C 0.8629(14) 0.2247(6) 0.4603(8) 0.122(6) Uiso 1 1 d . A .
H223 H 0.8475 0.2028 0.4334 0.147 Uiso 1 1 calc R . .
C323 C 0.8750(10) 0.2171(4) 0.5174(12) 0.137(8) Uani 1 1 d . . .
H323 H 0.8688 0.19 0.5307 0.165 Uiso 1 1 calc R A .
C423 C 0.8983(11) 0.2499(5) 0.5620(8) 0.114(5) Uani 1 1 d . A .
H423 H 0.9115 0.245 0.6034 0.137 Uiso 1 1 calc R . .
C523 C 0.8987(8) 0.2900(4) 0.5360(7) 0.079(4) Uani 1 1 d . . .
C623 C 0.8689(17) 0.2635(7) 0.3821(12) 0.086(8) Uani 0.517(12) 1 d P A 4
H62D H 0.8747 0.2917 0.3685 0.129 Uiso 0.517(12) 1 calc PR A 4
H62E H 0.7977 0.2518 0.3656 0.129 Uiso 0.517(12) 1 calc PR A 4
H62F H 0.9321 0.2478 0.3687 0.129 Uiso 0.517(12) 1 calc PR A 4
C124 C 1.0724(9) 0.4488(4) 0.4317(6) 0.074(3) Uani 1 1 d . . .
C224 C 1.1393(10) 0.4816(4) 0.4554(7) 0.079(3) Uani 1 1 d . A .
H224 H 1.1759 0.4989 0.4292 0.095 Uiso 1 1 calc R . .
C324 C 1.1517(12) 0.4886(5) 0.5155(8) 0.105(5) Uani 1 1 d . . .
H324 H 1.1934 0.5114 0.5302 0.125 Uiso 1 1 calc R A .
C424 C 1.1035(10) 0.4624(4) 0.5553(7) 0.091(4) Uani 1 1 d . A .
H424 H 1.1163 0.466 0.597 0.109 Uiso 1 1 calc R . .
C524 C 1.0343(9) 0.4300(3) 0.5312(5) 0.065(3) Uani 1 1 d . . .
C624 C 1.0584(13) 0.4399(5) 0.3674(6) 0.027(4) Uani 0.483(12) 1 d P A 3
H62G H 1.01 0.416 0.3607 0.04 Uiso 0.483(12) 1 calc PR A 3
H62H H 1.1323 0.4345 0.3525 0.04 Uiso 0.483(12) 1 calc PR A 3
H62I H 1.0235 0.4632 0.3464 0.04 Uiso 0.483(12) 1 calc PR A 3
C722 C 1.1138(8) 0.3442(3) 0.5507(4) 0.067(3) Uani 1 1 d . . .
H72A H 1.1242 0.3239 0.583 0.08 Uiso 1 1 calc R . .
H72B H 1.1619 0.3679 0.5622 0.08 Uiso 1 1 calc R . .
C723 C 0.9142(9) 0.3283(4) 0.5740(5) 0.076(3) Uani 1 1 d . A .
H72C H 0.8402 0.3415 0.5776 0.092 Uiso 1 1 calc R . .
H72D H 0.9458 0.321 0.6144 0.092 Uiso 1 1 calc R . .
C724 C 0.9804(10) 0.3998(4) 0.5697(4) 0.073(3) Uani 1 1 d . A .
H72E H 1.0161 0.4013 0.6107 0.087 Uiso 1 1 calc R . .
H72F H 0.8993 0.4063 0.5712 0.087 Uiso 1 1 calc R . .
C5SA C 1.208(3) 0.4977(6) 0.7070(10) 0.42(5) Uani 1 1 d G . .
H5SA H 1.1832 0.5247 0.7121 0.5 Uiso 1 1 calc R . .
C4SA C 1.309(2) 0.4901(7) 0.6787(9) 0.35(3) Uani 1 1 d G . .
H4SA H 1.3511 0.5121 0.6649 0.423 Uiso 1 1 calc R . .
C3SA C 1.3457(13) 0.4496(9) 0.6711(6) 0.31(3) Uani 1 1 d G . .
H3SA H 1.413 0.4445 0.6522 0.366 Uiso 1 1 calc R . .
C2SA C 1.2822(18) 0.4167(6) 0.6918(7) 0.208(15) Uani 1 1 d G . .
H2SA H 1.307 0.3897 0.6867 0.25 Uiso 1 1 calc R . .
C1SA C 1.1816(16) 0.4243(7) 0.7201(7) 0.215(13) Uani 1 1 d G . .
C7SA C 1.113(3) 0.3888(12) 0.7424(13) 0.59(6) Uani 1 1 calc R . .
C6SA C 1.1445(16) 0.4648(9) 0.7277(7) 0.45(5) Uani 1 1 d G . .
H6SA H 1.0771 0.4699 0.7466 0.535 Uiso 1 1 calc R . .
C6SB C 0.713(2) 0.3178(6) 0.6950(9) 0.29(3) Uani 1 1 d G . .
H6SB H 0.7053 0.3464 0.6917 0.346 Uiso 1 1 calc R . .
C1SB C 0.8117(19) 0.3008(8) 0.7239(7) 0.37(4) Uani 1 1 d G . .
C7SB C 0.906(3) 0.3285(15) 0.7498(13) 0.42(3) Uani 1 1 calc R . .
C2SB C 0.823(2) 0.2580(9) 0.7289(9) 0.27(2) Uani 1 1 d G . .
H2SB H 0.889 0.2466 0.7483 0.329 Uiso 1 1 calc R . .
C3SB C 0.735(3) 0.2323(6) 0.7050(12) 0.25(2) Uani 1 1 d G . .
H3SB H 0.7426 0.2037 0.7083 0.302 Uiso 1 1 calc R . .
C4SB C 0.636(2) 0.2494(10) 0.6761(9) 0.28(2) Uani 1 1 d G . .
H4SB H 0.5776 0.2322 0.66 0.337 Uiso 1 1 calc R . .
C5SB C 0.6251(18) 0.2921(11) 0.6711(8) 0.232(16) Uani 1 1 d G . .
H5SB H 0.5589 0.3036 0.6517 0.278 Uiso 1 1 calc R . .
P1 P 0.7297(4) 0.04387(16) 0.20952(18) 0.1111(14) Uani 1 1 d . . .
F1 F 0.6330(11) 0.0731(4) 0.1869(6) 0.224(6) Uani 1 1 d . . .
F2 F 0.6499(11) 0.0267(4) 0.2587(6) 0.210(5) Uani 1 1 d . . .
F3 F 0.7745(12) 0.0760(3) 0.2570(5) 0.214(6) Uani 1 1 d . . .
F4 F 0.8158(11) 0.0122(4) 0.2344(6) 0.221(6) Uani 1 1 d . . .
F5 F 0.8039(13) 0.0594(5) 0.1627(5) 0.265(8) Uani 1 1 d . . .
F6 F 0.6811(10) 0.0105(4) 0.1625(4) 0.177(4) Uani 1 1 d . . .
P2 P 1.2344(5) 0.26313(15) 0.7011(2) 0.1192(15) Uani 1 1 d . . .
F7 F 1.3222(19) 0.2723(8) 0.7503(8) 0.342(11) Uani 1 1 d . . .
F8 F 1.1430(17) 0.2578(6) 0.6508(8) 0.303(9) Uani 1 1 d . . .
F9 F 1.2973(15) 0.2832(9) 0.6570(10) 0.393(16) Uani 1 1 d . . .
F10 F 1.1670(19) 0.3015(5) 0.7060(11) 0.322(11) Uani 1 1 d . . .
F11 F 1.285(3) 0.2257(7) 0.6947(13) 0.442(19) Uani 1 1 d . . .
F12 F 1.1656(19) 0.2486(12) 0.7465(12) 0.44(2) Uani 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 0 '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'
O O 0.0106 0.006 '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'
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
O11 Zn1 O12 79.9(2) . . ?
O11 Zn1 N12 107.9(3) . . ?
O12 Zn1 N12 170.5(3) . . ?
O11 Zn1 N11 168.6(3) . . ?
O12 Zn1 N11 89.6(3) . . ?
N12 Zn1 N11 82.1(3) . . ?
O11 Zn1 N13 107.7(3) . . ?
O12 Zn1 N13 92.5(3) . . ?
N12 Zn1 N13 90.3(3) . . ?
N11 Zn1 N13 77.2(3) . . ?
O11 Zn1 N14 98.6(3) . . ?
O12 Zn1 N14 91.5(3) . . ?
N12 Zn1 N14 82.1(3) . . ?
N11 Zn1 N14 76.9(3) . . ?
N13 Zn1 N14 153.8(3) . . ?
C11 O11 Zn1 113.2(5) . . ?
C12 O12 Zn1 110.0(5) . . ?
C712 N11 C714 112.1(7) . . ?
C712 N11 C713 111.2(7) . . ?
C714 N11 C713 112.1(7) . . ?
C712 N11 Zn1 108.9(5) . . ?
C714 N11 Zn1 107.5(6) . . ?
C713 N11 Zn1 104.6(5) . . ?
C722 N21 C724 111.5(8) . . ?
C722 N21 C723 113.7(8) . . ?
C724 N21 C723 111.0(8) . . ?
C722 N21 Zn2 109.2(5) . . ?
C724 N21 Zn2 104.0(6) . . ?
C723 N21 Zn2 107.0(6) . . ?
C513 N13 C113 120.2(10) . . ?
C513 N13 Zn1 111.6(8) . . ?
C113 N13 Zn1 128.1(8) . . ?
C114 N14 C514 118.8(11) . . ?
C114 N14 Zn1 129.3(9) . . ?
C514 N14 Zn1 110.7(7) . . ?
O11 C11 C16 121.9(8) . . ?
O11 C11 C12 118.6(8) . . ?
C16 C11 C12 119.5(8) . . ?
O12 C12 C11 118.2(8) . . ?
O12 C12 C13 123.0(8) . . ?
C11 C12 C13 118.8(8) . . ?
C14 C13 C12 117.0(8) . . ?
C14 C13 C130 123.6(8) . . ?
C12 C13 C130 119.4(8) . . ?
C13 C14 C15 125.7(8) . . ?
C16 C15 C14 117.3(8) . . ?
C16 C15 C150 123.3(8) . . ?
C14 C15 C150 119.4(8) . . ?
C15 C16 C11 121.6(8) . . ?
C132 C130 C131 109.7(9) . . ?
C132 C130 C133 109.8(9) . . ?
C131 C130 C133 108.7(9) . . ?
C132 C130 C13 109.4(9) . . ?
C131 C130 C13 109.1(8) . . ?
C133 C130 C13 110.1(8) . . ?
C151 C150 C152 110.1(12) . . ?
C151 C150 C153 106.9(12) . . ?
C152 C150 C153 106.0(12) . . ?
C151 C150 C15 113.1(9) . . ?
C152 C150 C15 110.3(10) . . ?
C153 C150 C15 110.0(10) . . ?
N12 C112 C212 124.8(13) . . ?
N12 C112 C612 121.0(13) . . ?
C212 C112 C612 114.2(14) . . ?
C312 C212 C112 116.0(14) . . ?
C412 C312 C212 120.8(15) . . ?
C312 C412 C512 118.8(14) . . ?
N12 C512 C412 120.4(11) . . ?
N12 C512 C712 120.8(9) . . ?
C412 C512 C712 118.8(10) . . ?
N13 C113 C613 120.5(12) . . ?
N13 C113 C213 117.7(14) . . ?
C613 C113 C213 121.3(14) . . ?
C313 C213 C113 119.0(15) . . ?
C413 C313 C213 121.2(16) . . ?
C513 C413 C313 118.3(15) . . ?
C413 C513 N13 123.6(12) . . ?
C413 C513 C713 120.5(12) . . ?
N13 C513 C713 115.8(9) . . ?
N14 C114 C614 123.7(17) . . ?
N14 C114 C214 120.8(16) . . ?
C614 C114 C214 115.2(19) . . ?
C314 C214 C114 120(2) . . ?
C214 C314 C414 121(2) . . ?
C314 C414 C514 117.8(17) . . ?
N14 C514 C414 121.6(13) . . ?
N14 C514 C714 115.4(10) . . ?
C414 C514 C714 122.9(13) . . ?
N11 C712 C512 114.2(7) . . ?
N11 C713 C513 110.1(7) . . ?
C514 C714 N11 111.8(8) . . ?
O21 Zn2 O22 79.5(2) . . ?
O21 Zn2 N22 106.7(3) . . ?
O22 Zn2 N22 170.6(3) . . ?
O21 Zn2 N21 168.9(3) . . ?
O22 Zn2 N21 91.1(3) . . ?
N22 Zn2 N21 81.8(3) . . ?
O21 Zn2 N24 109.9(3) . . ?
O22 Zn2 N24 94.5(3) . . ?
N22 Zn2 N24 90.0(3) . . ?
N21 Zn2 N24 76.5(3) . . ?
O21 Zn2 N23 97.0(3) . . ?
O22 Zn2 N23 90.6(3) . . ?
N22 Zn2 N23 81.8(3) . . ?
N21 Zn2 N23 77.1(3) . . ?
N24 Zn2 N23 153.2(3) . . ?
C21 O21 Zn2 115.2(5) . . ?
C22 O22 Zn2 111.4(5) . . ?
C112 N12 C512 119.1(10) . . ?
C112 N12 Zn1 129.2(8) . . ?
C512 N12 Zn1 111.4(7) . . ?
C122 N22 C522 117.7(9) . . ?
C122 N22 Zn2 130.4(7) . . ?
C522 N22 Zn2 111.1(6) . . ?
C123 N23 C523 119.5(11) . . ?
C123 N23 Zn2 129.6(9) . . ?
C523 N23 Zn2 109.6(7) . . ?
C524 N24 C124 120.2(10) . . ?
C524 N24 Zn2 111.3(7) . . ?
C124 N24 Zn2 127.9(8) . . ?
O21 C21 C26 123.5(9) . . ?
O21 C21 C22 115.7(8) . . ?
C26 C21 C22 120.8(9) . . ?
O22 C22 C23 124.2(8) . . ?
O22 C22 C21 118.0(8) . . ?
C23 C22 C21 117.8(9) . . ?
C24 C23 C22 116.6(9) . . ?
C24 C23 C230 122.2(8) . . ?
C22 C23 C230 121.2(8) . . ?
C23 C24 C25 125.9(9) . . ?
C26 C25 C24 117.1(9) . . ?
C26 C25 C250 123.4(9) . . ?
C24 C25 C250 119.5(9) . . ?
C25 C26 C21 121.8(9) . . ?
C23 C230 C231 109.3(8) . . ?
C23 C230 C233 112.6(9) . . ?
C231 C230 C233 109.2(9) . . ?
C23 C230 C232 108.9(8) . . ?
C231 C230 C232 108.4(9) . . ?
C233 C230 C232 108.4(9) . . ?
C256 C250 C253 51.8(15) . . ?
C256 C250 C25 114.7(15) . . ?
C253 C250 C25 110.1(13) . . ?
C256 C250 C251 132.4(17) . . ?
C253 C250 C251 112.0(16) . . ?
C25 C250 C251 112.9(11) . . ?
C256 C250 C255 113.0(19) . . ?
C253 C250 C255 142.5(18) . . ?
C25 C250 C255 107.3(14) . . ?
C251 C250 C255 48.3(13) . . ?
C256 C250 C252 59.0(16) . . ?
C253 C250 C252 109.3(16) . . ?
C25 C250 C252 109.4(14) . . ?
C251 C250 C252 102.8(15) . . ?
C255 C250 C252 59.0(15) . . ?
C256 C250 C254 113.9(19) . . ?
C253 C250 C254 68.2(16) . . ?
C25 C250 C254 109.3(14) . . ?
C251 C250 C254 49.2(13) . . ?
C255 C250 C254 97.1(17) . . ?
C252 C250 C254 139.2(17) . . ?
N22 C122 C222 121.9(11) . . ?
N22 C122 C622 120.7(12) . . ?
C222 C122 C622 117.3(13) . . ?
C322 C222 C122 120.6(12) . . ?
C422 C322 C222 117.1(12) . . ?
C322 C422 C522 121.5(13) . . ?
N22 C522 C422 120.9(11) . . ?
N22 C522 C722 120.2(8) . . ?
C422 C522 C722 118.8(11) . . ?
C623 C123 N23 125.4(17) . . ?
C623 C123 C223 112.6(19) . . ?
N23 C123 C223 121.9(15) . . ?
C323 C223 C123 121.8(19) . . ?
C223 C323 C423 122.0(16) . . ?
C523 C423 C323 113.2(14) . . ?
N23 C523 C423 121.3(14) . . ?
N23 C523 C723 116.5(10) . . ?
C423 C523 C723 122.1(14) . . ?
N24 C124 C224 118.5(11) . . ?
N24 C124 C624 118.9(11) . . ?
C224 C124 C624 122.6(13) . . ?
C324 C224 C124 121.0(13) . . ?
C224 C324 C424 120.8(13) . . ?
C324 C424 C524 117.9(13) . . ?
N24 C524 C424 121.5(12) . . ?
N24 C524 C724 116.0(10) . . ?
C424 C524 C724 122.4(11) . . ?
N21 C722 C522 114.5(8) . . ?
N21 C723 C523 110.2(8) . . ?
N21 C724 C524 110.5(8) . . ?
C4SA C5SA C6SA 120 . . ?
C3SA C4SA C5SA 120 . . ?
C4SA C3SA C2SA 120 . . ?
C3SA C2SA C1SA 120 . . ?
C2SA C1SA C6SA 120 . . ?
C2SA C1SA C7SA 120 . . ?
C6SA C1SA C7SA 120 . . ?
C1SA C6SA C5SA 120 . . ?
C1SB C6SB C5SB 120 . . ?
C6SB C1SB C2SB 120 . . ?
C6SB C1SB C7SB 120 . . ?
C2SB C1SB C7SB 120 . . ?
C3SB C2SB C1SB 120 . . ?
C4SB C3SB C2SB 120 . . ?
C3SB C4SB C5SB 120 . . ?
C4SB C5SB C6SB 120 . . ?
F5 P1 F4 94.4(9) . . ?
F5 P1 F1 91.0(9) . . ?
F4 P1 F1 174.1(9) . . ?
F5 P1 F3 93.6(8) . . ?
F4 P1 F3 91.4(7) . . ?
F1 P1 F3 90.6(8) . . ?
F5 P1 F6 88.3(7) . . ?
F4 P1 F6 88.6(8) . . ?
F1 P1 F6 89.2(7) . . ?
F3 P1 F6 178.1(7) . . ?
F5 P1 F2 179.0(8) . . ?
F4 P1 F2 85.5(8) . . ?
F1 P1 F2 89.1(8) . . ?
F3 P1 F2 87.4(7) . . ?
F6 P1 F2 90.7(6) . . ?
F11 P2 F12 92.8(17) . . ?
F11 P2 F9 95.0(19) . . ?
F12 P2 F9 172(2) . . ?
F11 P2 F7 88.4(14) . . ?
F12 P2 F7 86.6(13) . . ?
F9 P2 F7 92.8(14) . . ?
F11 P2 F10 173.5(18) . . ?
F12 P2 F10 84.0(16) . . ?
F9 P2 F10 88.4(13) . . ?
F7 P2 F10 97.0(13) . . ?
F11 P2 F8 96.4(14) . . ?
F12 P2 F8 94.6(14) . . ?
F9 P2 F8 85.3(11) . . ?
F7 P2 F8 175.0(14) . . ?
F10 P2 F8 78.3(11) . . ?
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 O11 2.016(6) . ?
Zn1 O12 2.136(6) . ?
Zn1 N12 2.138(8) . ?
Zn1 N11 2.153(7) . ?
Zn1 N13 2.221(8) . ?
Zn1 N14 2.281(9) . ?
O11 C11 1.285(9) . ?
O12 C12 1.270(10) . ?
N11 C712 1.466(10) . ?
N11 C714 1.476(12) . ?
N11 C713 1.484(10) . ?
N21 C722 1.468(11) . ?
N21 C724 1.472(12) . ?
N21 C723 1.485(12) . ?
N21 Zn2 2.156(7) . ?
N13 C513 1.342(13) . ?
N13 C113 1.376(14) . ?
N14 C114 1.323(15) . ?
N14 C514 1.380(13) . ?
C11 C16 1.411(12) . ?
C11 C12 1.454(12) . ?
C12 C13 1.459(12) . ?
C13 C14 1.343(12) . ?
C13 C130 1.553(12) . ?
C14 C15 1.435(12) . ?
C15 C16 1.371(11) . ?
C15 C150 1.512(12) . ?
C130 C132 1.521(15) . ?
C130 C131 1.522(14) . ?
C130 C133 1.538(14) . ?
C150 C151 1.485(15) . ?
C150 C152 1.499(18) . ?
C150 C153 1.510(16) . ?
C112 N12 1.324(13) . ?
C112 C212 1.381(17) . ?
C112 C612 1.40(2) . ?
C212 C312 1.39(2) . ?
C312 C412 1.362(19) . ?
C412 C512 1.421(15) . ?
C512 N12 1.327(12) . ?
C512 C712 1.503(13) . ?
C113 C613 1.415(18) . ?
C113 C213 1.415(18) . ?
C213 C313 1.39(2) . ?
C313 C413 1.36(2) . ?
C413 C513 1.341(15) . ?
C513 C713 1.513(14) . ?
C114 C614 1.33(2) . ?
C114 C214 1.41(2) . ?
C214 C314 1.32(3) . ?
C314 C414 1.38(2) . ?
C414 C514 1.382(16) . ?
C514 C714 1.464(15) . ?
Zn2 O21 2.004(6) . ?
Zn2 O22 2.102(6) . ?
Zn2 N22 2.148(8) . ?
Zn2 N24 2.220(8) . ?
Zn2 N23 2.309(9) . ?
O21 C21 1.289(10) . ?
O22 C22 1.270(11) . ?
N22 C122 1.321(12) . ?
N22 C522 1.347(12) . ?
N23 C123 1.328(15) . ?
N23 C523 1.367(14) . ?
N24 C524 1.338(12) . ?
N24 C124 1.377(13) . ?
C21 C26 1.371(12) . ?
C21 C22 1.473(12) . ?
C22 C23 1.465(12) . ?
C23 C24 1.332(12) . ?
C23 C230 1.508(12) . ?
C24 C25 1.456(13) . ?
C25 C26 1.362(12) . ?
C25 C250 1.540(13) . ?
C230 C231 1.535(14) . ?
C230 C233 1.542(14) . ?
C230 C232 1.556(14) . ?
C250 C256 1.48(3) . ?
C250 C253 1.53(3) . ?
C250 C251 1.56(2) . ?
C250 C255 1.58(3) . ?
C250 C252 1.61(3) . ?
C250 C254 1.63(3) . ?
C122 C222 1.384(16) . ?
C122 C622 1.407(19) . ?
C222 C322 1.358(18) . ?
C322 C422 1.338(17) . ?
C422 C522 1.385(14) . ?
C522 C722 1.488(13) . ?
C123 C623 1.24(2) . ?
C123 C223 1.330(19) . ?
C223 C323 1.28(2) . ?
C323 C423 1.46(2) . ?
C423 C523 1.416(17) . ?
C523 C723 1.499(16) . ?
C124 C224 1.393(15) . ?
C124 C624 1.447(17) . ?
C224 C324 1.344(17) . ?
C324 C424 1.370(17) . ?
C424 C524 1.401(15) . ?
C524 C724 1.465(14) . ?
C5SA C4SA 1.39 . ?
C5SA C6SA 1.39 . ?
C4SA C3SA 1.39 . ?
C3SA C2SA 1.39 . ?
C2SA C1SA 1.39 . ?
C1SA C6SA 1.39 . ?
C1SA C7SA 1.5 . ?
C6SB C1SB 1.39 . ?
C6SB C5SB 1.39 . ?
C1SB C2SB 1.39 . ?
C1SB C7SB 1.5 . ?
C2SB C3SB 1.39 . ?
C3SB C4SB 1.39 . ?
C4SB C5SB 1.39 . ?
P1 F5 1.483(10) . ?
P1 F4 1.507(11) . ?
P1 F1 1.526(12) . ?
P1 F3 1.540(10) . ?
P1 F6 1.572(10) . ?
P1 F2 1.582(11) . ?
P2 F11 1.356(15) . ?
P2 F12 1.410(19) . ?
P2 F9 1.417(15) . ?
P2 F7 1.468(14) . ?
P2 F10 1.476(15) . ?
P2 F8 1.491(13) . ?
