#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000394.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_4000394
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm035379d
_journal_year                    2004
_chemical_formula_sum            'C27.6 H23.2 F4.8 N2.4 O4 Si0.4 Zn0.8'
_chemical_formula_weight         607.22
_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
_cell_angle_alpha                102.594(5)
_cell_angle_beta                 105.874(5)
_cell_angle_gamma                103.861(5)
_cell_formula_units_Z            5
_cell_length_a                   12.702(3)
_cell_length_b                   14.933(4)
_cell_length_c                   20.219(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3412.2(13)
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.3385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20569
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .4
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         13775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.750
_refine_ls_R_factor_all          0.2176
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                4155
_reflns_number_total             13775
_reflns_threshold_expression     >2sigma(I)
_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_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.60 H23.20 F4.80 N2.40 O4 Si0.40 Zn0.80'
_cod_database_code               4000394
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 -0.29782(7) 0.44887(6) 0.84299(4) 0.0351(3) Uani 1 1 d . . .
Zn2 Zn -0.38933(7) 0.31502(6) 0.64217(4) 0.0366(3) Uani 1 1 d . . .
Si1 Si -0.24339(18) -0.05228(14) 0.25457(10) 0.0430(6) Uani 1 1 d . . .
O1 O -0.2442(4) 0.2790(3) 0.6233(2) 0.0402(13) Uani 1 1 d . . .
O2 O -0.1001(4) 0.3753(3) 0.7247(2) 0.0579(16) Uani 1 1 d . . .
O3 O -0.2705(3) 0.3152(3) 0.8307(2) 0.0419(13) Uani 1 1 d . . .
O4 O -0.3707(4) 0.2314(3) 0.7131(2) 0.0420(13) Uani 1 1 d . . .
O5 O -0.5205(4) 0.3594(3) 0.6678(2) 0.0483(14) Uani 1 1 d . . .
O6 O -0.4759(4) 0.3876(3) 0.7876(2) 0.0467(14) Uani 1 1 d . . .
O7 O -0.3315(4) 0.5810(3) 0.8428(2) 0.0445(14) Uani 1 1 d . . .
O8 O -0.2829(5) 0.6123(3) 0.7498(3) 0.0774(19) Uani 1 1 d . . .
O9 O -0.2684(3) 0.4398(3) 0.73846(19) 0.0347(12) Uani 1 1 d . . .
H9A H -0.1889 0.4375 0.7454 0.042 Uiso 1 1 calc R . .
H9B H -0.2718 0.5004 0.7270 0.042 Uiso 1 1 calc R . .
O10 O 0.2858(7) 0.2343(5) 0.4346(6) 0.169(3) Uani 1 1 d . . .
N1 N -0.5063(4) 0.1909(4) 0.5615(3) 0.0379(16) Uani 1 1 d . . .
N2 N -0.4370(4) 0.2344(4) 0.4718(3) 0.0353(16) Uani 1 1 d . . .
N3 N -0.3981(4) 0.3821(4) 0.5622(2) 0.0365(16) Uani 1 1 d . . .
N4 N -0.1268(4) 0.5263(3) 0.9116(2) 0.0307(14) Uani 1 1 d . . .
N5 N -0.1879(4) 0.5961(4) 1.0060(2) 0.0312(15) Uani 1 1 d . . .
N6 N -0.3300(4) 0.4448(4) 0.9391(3) 0.0342(15) Uani 1 1 d . . .
F1 F 0.042(3) 0.299(3) 0.6892(18) 0.080(11) Uani 0.50 1 d P . .
F1A F -0.076(2) 0.225(2) 0.5838(10) 0.14(2) Uani 0.50 1 d P . .
F2 F -0.0932(18) 0.1668(15) 0.6668(9) 0.090(6) Uani 0.50 1 d P . .
F2A F -0.1012(16) 0.1719(14) 0.6109(14) 0.132(18) Uani 0.50 1 d P . .
F3 F -0.0256(19) 0.2999(15) 0.5964(13) 0.119(9) Uani 0.50 1 d P . .
F3A F 0.040(3) 0.272(3) 0.6966(14) 0.062(8) Uani 0.50 1 d P . .
F4 F -0.363(3) 0.068(2) 0.7535(15) 0.095(9) Uani 0.50 1 d P . .
F4A F -0.3342(14) 0.1257(13) 0.8381(12) 0.098(7) Uani 0.50 1 d P . .
F5 F -0.1789(14) 0.1655(10) 0.8193(11) 0.067(5) Uani 0.50 1 d P . .
F5A F -0.194(2) 0.1457(15) 0.7614(15) 0.136(8) Uani 0.50 1 d P . .
F6 F -0.237(3) 0.1555(11) 0.8534(8) 0.136(11) Uani 0.50 1 d P . .
F6A F -0.327(3) 0.0793(17) 0.7340(13) 0.082(9) Uani 0.50 1 d P . .
F7 F -0.675(3) 0.402(4) 0.778(2) 0.16(2) Uani 0.50 1 d P . .
F7A F -0.704(3) 0.356(3) 0.7639(17) 0.095(11) Uani 0.50 1 d P . .
F8 F -0.6481(19) 0.4742(17) 0.7413(16) 0.154(14) Uani 0.50 1 d P . .
F8A F -0.7317(19) 0.354(3) 0.6578(9) 0.115(13) Uani 0.50 1 d P . .
F9A F -0.7382(18) 0.3047(14) 0.6702(13) 0.092(10) Uani 0.50 1 d P . .
F9 F -0.6795(17) 0.4511(18) 0.6869(11) 0.092(6) Uani 0.50 1 d P . .
F10 F -0.443(3) 0.702(2) 0.8427(16) 0.136(12) Uani 0.50 1 d P . .
F10A F -0.4842(14) 0.6737(15) 0.7509(14) 0.094(8) Uani 0.50 1 d P . .
F11 F -0.324(3) 0.7764(18) 0.7765(13) 0.107(7) Uani 0.50 1 d P . .
F11A F -0.390(4) 0.746(2) 0.8617(10) 0.14(2) Uani 0.50 1 d P . .
F12 F -0.471(4) 0.686(3) 0.7399(16) 0.23(2) Uani 0.50 1 d P . .
F12A F -0.324(2) 0.7855(17) 0.823(2) 0.168(14) Uani 0.50 1 d P . .
C1 C -0.1454(6) 0.3083(5) 0.6667(4) 0.039(2) Uani 1 1 d . . .
C2 C -0.0617(9) 0.2550(8) 0.6481(5) 0.058(3) Uani 1 1 d . . .
C3 C -0.3124(6) 0.2421(5) 0.7750(4) 0.0341(19) Uani 1 1 d . . .
C4 C -0.2826(11) 0.1521(7) 0.7891(6) 0.056(3) Uani 1 1 d . . .
C5 C -0.5382(6) 0.3769(4) 0.7265(4) 0.035(2) Uani 1 1 d . . .
C6 C -0.6599(8) 0.3834(8) 0.7180(5) 0.050(2) Uani 1 1 d . . .
C7 C -0.3255(7) 0.6246(6) 0.7974(5) 0.057(3) Uani 1 1 d . . .
C8 C -0.3870(15) 0.7033(10) 0.7973(7) 0.073(3) Uani 1 1 d . . .
C9 C -0.1697(5) -0.0435(4) 0.1865(3) 0.036(2) Uani 1 1 d . . .
C10 C -0.1514(6) 0.0437(5) 0.1791(3) 0.039(2) Uani 1 1 d . . .
C11 C -0.1925(5) 0.1129(5) 0.2261(3) 0.037(2) Uani 1 1 d . . .
C12 C -0.2462(5) 0.0735(4) 0.2666(3) 0.0355(19) Uani 1 1 d . . .
C13 C -0.2173(5) -0.1608(4) 0.0647(3) 0.0332(18) Uani 1 1 d . . .
H13A H -0.2534 -0.1208 0.0426 0.040 Uiso 1 1 calc R . .
C14 C -0.2216(5) -0.2502(4) 0.0229(3) 0.0357(19) Uani 1 1 d . . .
H14A H -0.2598 -0.2699 -0.0278 0.043 Uiso 1 1 calc R . .
C15 C -0.1729(5) -0.3091(4) 0.0527(3) 0.0310(18) Uani 1 1 d . . .
C16 C -0.1143(6) -0.2807(4) 0.1259(3) 0.046(2) Uani 1 1 d . . .
H16A H -0.0783 -0.3213 0.1472 0.055 Uiso 1 1 calc R . .
C17 C -0.1087(6) -0.1911(5) 0.1682(3) 0.043(2) Uani 1 1 d . . .
H17A H -0.0683 -0.1714 0.2187 0.052 Uiso 1 1 calc R . .
C18 C -0.1596(5) -0.1307(4) 0.1391(3) 0.0314(18) Uani 1 1 d . . .
C19 C -0.1039(7) 0.0755(5) 0.1253(4) 0.048(2) Uani 1 1 d . . .
C20 C -0.1698(8) 0.1032(5) 0.0725(5) 0.061(3) Uani 1 1 d . . .
H20A H -0.2438 0.1060 0.0722 0.073 Uiso 1 1 calc R . .
C21 C -0.1282(10) 0.1277(5) 0.0182(5) 0.093(4) Uani 1 1 d . . .
H21A H -0.1735 0.1455 -0.0194 0.111 Uiso 1 1 calc R . .
C22 C -0.0193(11) 0.1244(8) 0.0224(7) 0.109(5) Uani 1 1 d . . .
H22A H 0.0099 0.1407 -0.0134 0.131 Uiso 1 1 calc R . .
C23 C 0.0476(11) 0.0995(9) 0.0739(6) 0.106(5) Uani 1 1 d . . .
H23A H 0.1230 0.0991 0.0756 0.127 Uiso 1 1 calc R . .
C24 C -0.1644(7) 0.2175(5) 0.2295(3) 0.042(2) Uani 1 1 d . . .
C25 C 0.0020(7) 0.0743(5) 0.1250(5) 0.074(3) Uani 1 1 d . . .
H25A H 0.0477 0.0552 0.1616 0.089 Uiso 1 1 calc R . .
C26 C -0.0538(7) 0.2736(5) 0.2443(4) 0.055(2) Uani 1 1 d . . .
H26A H 0.0062 0.2453 0.2496 0.067 Uiso 1 1 calc R . .
C27 C -0.0286(7) 0.3713(6) 0.2516(4) 0.067(3) Uani 1 1 d . . .
H27A H 0.0489 0.4095 0.2622 0.080 Uiso 1 1 calc R . .
C28 C -0.1139(9) 0.4140(6) 0.2437(4) 0.072(3) Uani 1 1 d . . .
H28A H -0.0959 0.4815 0.2499 0.087 Uiso 1 1 calc R . .
C29 C -0.2250(8) 0.3574(6) 0.2268(4) 0.071(3) Uani 1 1 d . . .
H29A H -0.2853 0.3854 0.2196 0.085 Uiso 1 1 calc R . .
C30 C -0.2507(7) 0.2595(5) 0.2199(4) 0.053(2) Uani 1 1 d . . .
H30A H -0.3284 0.2211 0.2084 0.063 Uiso 1 1 calc R . .
C31 C -0.2943(6) 0.1244(4) 0.3182(3) 0.0345(19) Uani 1 1 d . . .
C32 C -0.4085(6) 0.1175(5) 0.2967(3) 0.044(2) Uani 1 1 d . . .
H32A H -0.4555 0.0856 0.2476 0.053 Uiso 1 1 calc R . .
C33 C -0.4571(6) 0.1560(4) 0.3449(3) 0.045(2) Uani 1 1 d . . .
H33A H -0.5354 0.1542 0.3285 0.054 Uiso 1 1 calc R . .
C34 C -0.3906(6) 0.1970(4) 0.4172(3) 0.0309(18) Uani 1 1 d . . .
C35 C -0.2760(6) 0.2045(4) 0.4396(3) 0.040(2) Uani 1 1 d . . .
H35A H -0.2301 0.2335 0.4892 0.048 Uiso 1 1 calc R . .
C36 C -0.2260(5) 0.1697(4) 0.3900(3) 0.038(2) Uani 1 1 d . . .
H36A H -0.1459 0.1771 0.4054 0.046 Uiso 1 1 calc R . .
C37 C -0.3737(6) 0.4797(5) 0.5790(4) 0.053(2) Uani 1 1 d . . .
H37A H -0.3670 0.5137 0.6263 0.064 Uiso 1 1 calc R . .
C38 C -0.3585(7) 0.5315(5) 0.5345(4) 0.066(3) Uani 1 1 d . . .
H38A H -0.3414 0.5998 0.5502 0.080 Uiso 1 1 calc R . .
C39 C -0.3679(7) 0.4846(5) 0.4652(4) 0.065(3) Uani 1 1 d . . .
H39A H -0.3565 0.5198 0.4325 0.078 Uiso 1 1 calc R . .
C40 C -0.3937(6) 0.3872(5) 0.4452(4) 0.052(2) Uani 1 1 d . . .
H40A H -0.4011 0.3533 0.3977 0.062 Uiso 1 1 calc R . .
C41 C -0.4097(5) 0.3355(5) 0.4942(4) 0.039(2) Uani 1 1 d . . .
C42 C -0.5782(6) 0.1260(6) 0.5796(4) 0.050(2) Uani 1 1 d . . .
H42A H -0.5815 0.1453 0.6267 0.060 Uiso 1 1 calc R . .
C43 C -0.6453(6) 0.0370(5) 0.5370(4) 0.051(2) Uani 1 1 d . . .
H43A H -0.6951 -0.0052 0.5527 0.061 Uiso 1 1 calc R . .
C44 C -0.6381(6) 0.0096(5) 0.4682(4) 0.046(2) Uani 1 1 d . . .
H44A H -0.6811 -0.0538 0.4364 0.056 Uiso 1 1 calc R . .
C45 C -0.5697(6) 0.0734(5) 0.4466(3) 0.044(2) Uani 1 1 d . . .
H45A H -0.5654 0.0546 0.3997 0.053 Uiso 1 1 calc R . .
C46 C -0.5059(6) 0.1659(5) 0.4931(3) 0.0356(19) Uani 1 1 d . . .
C47 C -0.1606(6) -0.0719(5) 0.3398(3) 0.063(2) Uani 1 1 d . . .
H47A H -0.0843 -0.0224 0.3617 0.094 Uiso 1 1 calc R . .
H47B H -0.1516 -0.1362 0.3284 0.094 Uiso 1 1 calc R . .
H47C H -0.2029 -0.0672 0.3737 0.094 Uiso 1 1 calc R . .
C48 C -0.4154(6) 0.3684(5) 0.9363(4) 0.047(2) Uani 1 1 d . . .
H48A H -0.4463 0.3138 0.8942 0.056 Uiso 1 1 calc R . .
C49 C -0.4599(6) 0.3651(5) 0.9904(4) 0.055(2) Uani 1 1 d . . .
H49A H -0.5202 0.3101 0.9864 0.066 Uiso 1 1 calc R . .
C50 C -0.4135(6) 0.4452(5) 1.0515(4) 0.052(2) Uani 1 1 d . . .
H50A H -0.4437 0.4465 1.0897 0.063 Uiso 1 1 calc R . .
C51 C -0.3260(6) 0.5210(5) 1.0569(3) 0.044(2) Uani 1 1 d . . .
H51A H -0.2942 0.5755 1.0990 0.052 Uiso 1 1 calc R . .
C52 C -0.2813(5) 0.5199(4) 1.0000(3) 0.0281(17) Uani 1 1 d . . .
C53 C -0.3882(6) -0.1436(5) 0.2117(4) 0.066(3) Uani 1 1 d . . .
H53A H -0.4297 -0.1319 0.1676 0.099 Uiso 1 1 calc R . .
H53B H -0.4313 -0.1391 0.2451 0.099 Uiso 1 1 calc R . .
H53C H -0.3806 -0.2084 0.1996 0.099 Uiso 1 1 calc R . .
C54 C -0.0399(6) 0.5185(5) 0.8871(3) 0.040(2) Uani 1 1 d . . .
H54A H -0.0584 0.4716 0.8420 0.049 Uiso 1 1 calc R . .
C55 C 0.0727(6) 0.5734(4) 0.9227(3) 0.0387(19) Uani 1 1 d . . .
H55A H 0.1305 0.5666 0.9023 0.046 Uiso 1 1 calc R . .
C56 C 0.1006(6) 0.6403(4) 0.9903(3) 0.043(2) Uani 1 1 d . . .
H56A H 0.1779 0.6807 1.0170 0.052 Uiso 1 1 calc R . .
C57 C 0.0125(6) 0.6456(4) 1.0167(3) 0.043(2) Uani 1 1 d . . .
H57A H 0.0296 0.6890 1.0631 0.051 Uiso 1 1 calc R . .
C58 C -0.1000(5) 0.5891(4) 0.9770(3) 0.0291(17) Uani 1 1 d . . .
C59 C 0.2043(13) 0.1810(11) 0.3503(8) 0.222(7) Uiso 1 1 d . . .
H59A H 0.1712 0.2242 0.3265 0.267 Uiso 1 1 calc R . .
H59B H 0.2417 0.1464 0.3211 0.267 Uiso 1 1 calc R . .
C60 C 0.2044(15) 0.2300(11) 0.4805(8) 0.235(8) Uiso 1 1 d . . .
H60A H 0.2426 0.2208 0.5270 0.282 Uiso 1 1 calc R . .
H60B H 0.1854 0.2910 0.4905 0.282 Uiso 1 1 calc R . .
C61 C 0.1095(13) 0.1560(12) 0.4422(9) 0.241(8) Uiso 1 1 d . . .
H61A H 0.0405 0.1777 0.4348 0.290 Uiso 1 1 calc R . .
H61B H 0.1010 0.1060 0.4671 0.290 Uiso 1 1 calc R . .
C62 C 0.1233(13) 0.1175(10) 0.3726(9) 0.225(7) Uiso 1 1 d . . .
H62A H 0.1473 0.0594 0.3740 0.270 Uiso 1 1 calc R . .
H62B H 0.0465 0.0958 0.3345 0.270 Uiso 1 1 calc R . .
C63 C -0.4609(14) -0.0221(16) -0.0711(9) 0.226(7) Uiso 1 1 d . . .
C64 C -0.4762(13) 0.0725(12) -0.0260(10) 0.207(7) Uiso 1 1 d . . .
C65 C 0.057(3) 0.517(2) 0.4632(16) 0.158(11) Uiso 0.50 1 d P . .
C66 C 0.030(2) 0.413(2) 0.500(2) 0.162(11) Uiso 0.50 1 d P . .
C67 C -0.084(2) 0.463(2) 0.4524(15) 0.140(10) Uiso 0.50 1 d P . .
C68 C -0.5033(15) 0.0797(12) 0.0299(12) 0.216(7) Uiso 1 1 d . . .
C65A C -0.032(4) 0.530(3) 0.4434(19) 0.192(14) Uiso 0.50 1 d P . .
C66A C -0.002(3) 0.437(2) 0.4477(16) 0.140(10) Uiso 0.50 1 d P . .
