#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027992.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027992
loop_
_publ_author_name
'Munakata, Megumu'
'He, Haiyang'
'Kuroda-Sowa, Takayoshi'
'Maekawa, Masahiko'
'Suenaga, Yuichi'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Dicopper complexes derived from 4-amino-2,1,3-benzothiadiazole with
 versatile co-ordination number and geometry
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1499
_journal_paper_doi               10.1039/a800549d
_journal_year                    1998
_chemical_formula_sum            'C13 H15 Cu F6 N5 P S'
_chemical_formula_weight         481.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Feb 19 16:05:02 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.542(4)
_cell_length_b                   24.682(2)
_cell_length_c                   11.675(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      12.4
_cell_volume                     1868.4(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      -0.00974
_diffrn_orient_matrix_UB_12      -0.02035
_diffrn_orient_matrix_UB_13      0.07314
_diffrn_orient_matrix_UB_21      0.09878
_diffrn_orient_matrix_UB_22      0.02602
_diffrn_orient_matrix_UB_23      0.04342
_diffrn_orient_matrix_UB_31      -0.11803
_diffrn_orient_matrix_UB_32      0.02346
_diffrn_orient_matrix_UB_33      0.01529
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.61
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4775
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        -0.49
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             968.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.8920
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0581
_reflns_number_observed          2918
_reflns_number_total             4408
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d800549sup1.cif
_cod_data_source_block           '[Cu2(ibt)2(MeCN)4](PF6)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1868(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C13 H15 Cu F6 N5 P S '
_cod_database_code               7027992
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Cu1 0.9207(1) 0.37129(2) 0.10435(5) 0.0479(2) Uani d 1.00
S1 1.2926(2) 0.44163(5) 0.0204(1) 0.0431(3) Uani d 1.00
P1 0.2703(2) 0.34772(6) 0.5951(1) 0.0565(4) Uani d 1.00
F1 0.3026(9) 0.4045(2) 0.5442(5) 0.155(2) Uani d 1.00
F2 0.2406(7) 0.2893(2) 0.6478(4) 0.122(2) Uani d 1.00
F3 0.5078(8) 0.3439(4) 0.6010(7) 0.124(3) Uani d 0.70
F4 0.0312(10) 0.3525(4) 0.5944(9) 0.128(3) Uani d 0.70
F5 0.237(2) 0.3245(5) 0.4717(6) 0.161(4) Uani d 0.70
F6 0.302(1) 0.3723(3) 0.7227(5) 0.124(3) Uani d 0.70
F7 0.440(3) 0.3114(6) 0.542(1) 0.096(4) Uiso d 0.30
F8 0.129(4) 0.332(1) 0.483(3) 0.142(10) Uiso d 0.30
F9 0.418(3) 0.3518(6) 0.705(2) 0.095(5) Uiso d 0.30
F10 0.100(4) 0.3737(10) 0.644(2) 0.147(9) Uiso d 0.30
N1 1.0689(6) 0.4135(1) -0.0195(3) 0.040(1) Uani d 1.00
N2 1.2815(5) 0.4914(1) -0.0696(3) 0.038(1) Uani d 1.00
N3 0.6677(7) 0.3341(2) 0.0298(4) 0.051(1) Uani d 1.00
N4 1.1172(7) 0.3152(2) 0.1788(4) 0.057(1) Uani d 1.00
N5 1.1278(5) 0.5743(1) -0.2339(3) 0.037(1) Uani d 1.00
C1 1.0980(6) 0.4874(2) -0.1371(3) 0.032(1) Uani d 1.00
C2 1.0210(7) 0.5247(2) -0.2249(4) 0.035(1) Uani d 1.00
C3 0.8326(7) 0.5132(2) -0.2857(4) 0.043(1) Uani d 1.00
C4 0.7170(7) 0.4671(2) -0.2635(4) 0.048(1) Uani d 1.00
C5 0.7836(7) 0.4315(2) -0.1754(4) 0.044(1) Uani d 1.00
C6 0.9753(7) 0.4422(2) -0.1107(4) 0.036(1) Uani d 1.00
C7 0.5316(8) 0.3100(2) -0.0085(4) 0.046(1) Uani d 1.00
C8 0.3552(9) 0.2779(2) -0.0594(5) 0.068(2) Uani d 1.00
C9 1.2102(8) 0.2807(2) 0.2224(4) 0.049(2) Uani d 1.00
C10 1.3277(9) 0.2363(3) 0.2766(6) 0.077(2) Uani d 1.00
C11 1.2232(7) 0.5833(2) -0.3207(4) 0.043(1) Uani d 1.00
C12 1.2391(8) 0.5436(2) -0.4170(5) 0.059(2) Uani d 1.00
C13 1.3307(9) 0.6360(2) -0.3286(5) 0.063(2) Uani d 1.00
H1 0.7776 0.5370 -0.3476 0.0539 Uiso calc 1.00
H2 0.5885 0.4602 -0.3106 0.0556 Uiso calc 1.00
H3 0.7006 0.4013 -0.1578 0.0529 Uiso calc 1.00
H4 0.2316 0.2906 -0.0338 0.0816 Uiso calc 1.00
H5 0.3399 0.2805 -0.1423 0.0816 Uiso calc 1.00
H6 0.3749 0.2408 -0.0385 0.0816 Uiso calc 1.00
H7 1.2627 0.2027 0.2572 0.0922 Uiso calc 1.00
H8 1.4634 0.2356 0.2528 0.0922 Uiso calc 1.00
H9 1.3459 0.2402 0.3594 0.0922 Uiso calc 1.00
H10 1.1000 0.5354 -0.4556 0.0726 Uiso calc 1.00
H11 1.3145 0.5581 -0.4736 0.0726 Uiso calc 1.00
H12 1.2984 0.5105 -0.3884 0.0726 Uiso calc 1.00
H13 1.4355 0.6408 -0.2646 0.0762 Uiso calc 1.00
H14 1.3950 0.6371 -0.3984 0.0762 Uiso calc 1.00
H15 1.2357 0.6653 -0.3310 0.0762 Uiso calc 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0 4 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 4 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F 0 24 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 4 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 20 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 52 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 60 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -3 2
0 0 2
-1 -3 1
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Cu(1) N(3) 111.0(2) 1_555 1_555 1_555 yes
N(1) Cu(1) N(4) 108.1(2) 1_555 1_555 1_555 yes
N(1) Cu(1) N(5) 107.9(1) 1_555 1_555 3_765 yes
N(3) Cu(1) N(4) 108.6(2) 1_555 1_555 1_555 yes
N(3) Cu(1) N(5) 114.7(2) 1_555 1_555 3_765 yes
N(4) Cu(1) N(5) 106.4(2) 1_555 1_555 3_765 yes
N(1) S(1) N(2) 100.2(2) 1_555 1_555 1_555 yes
F(1) P(1) F(2) 179.2(3) 1_555 1_555 1_555 yes
F(1) P(1) F(3) 83.4(4) 1_555 1_555 1_555 yes
F(1) P(1) F(4) 96.7(4) 1_555 1_555 1_555 yes
F(1) P(1) F(5) 89.3(5) 1_555 1_555 1_555 yes
F(1) P(1) F(6) 90.4(3) 1_555 1_555 1_555 yes
F(1) P(1) F(7) 102.8(6) 1_555 1_555 1_555 yes
F(1) P(1) F(8) 89(1) 1_555 1_555 1_555 yes
F(1) P(1) F(9) 99.4(6) 1_555 1_555 1_555 yes
F(1) P(1) F(10) 84(1) 1_555 1_555 1_555 yes
F(2) P(1) F(3) 95.8(4) 1_555 1_555 1_555 yes
F(2) P(1) F(4) 84.1(4) 1_555 1_555 1_555 yes
F(2) P(1) F(5) 90.9(4) 1_555 1_555 1_555 yes
F(2) P(1) F(6) 89.4(3) 1_555 1_555 1_555 yes
F(2) P(1) F(7) 76.7(6) 1_555 1_555 1_555 yes
F(2) P(1) F(8) 90(1) 1_555 1_555 1_555 yes
F(2) P(1) F(9) 80.0(6) 1_555 1_555 1_555 yes
F(2) P(1) F(10) 96.2(10) 1_555 1_555 1_555 yes
F(3) P(1) F(4) 177.6(5) 1_555 1_555 1_555 yes
F(3) P(1) F(5) 92.0(5) 1_555 1_555 1_555 yes
F(3) P(1) F(6) 88.5(5) 1_555 1_555 1_555 yes
F(3) P(1) F(7) 41.0(6) 1_555 1_555 1_555 yes
F(3) P(1) F(8) 120(1) 1_555 1_555 1_555 yes
F(3) P(1) F(9) 56.0(8) 1_555 1_555 1_555 yes
F(3) P(1) F(10) 144(1) 1_555 1_555 1_555 yes
F(4) P(1) F(5) 90.4(6) 1_555 1_555 1_555 yes
F(4) P(1) F(6) 89.1(5) 1_555 1_555 1_555 yes
F(4) P(1) F(7) 141.1(7) 1_555 1_555 1_555 yes
F(4) P(1) F(8) 62(1) 1_555 1_555 1_555 yes
F(4) P(1) F(9) 121.6(8) 1_555 1_555 1_555 yes
F(4) P(1) F(10) 32(1) 1_555 1_555 1_555 yes
F(5) P(1) F(6) 179.4(5) 1_555 1_555 1_555 yes
F(5) P(1) F(7) 56.9(7) 1_555 1_555 1_555 yes
F(5) P(1) F(8) 28(1) 1_555 1_555 1_555 yes
F(5) P(1) F(9) 145.1(8) 1_555 1_555 1_555 yes
F(5) P(1) F(10) 120(1) 1_555 1_555 1_555 yes
F(6) P(1) F(7) 123.7(7) 1_555 1_555 1_555 yes
F(6) P(1) F(8) 150(1) 1_555 1_555 1_555 yes
F(6) P(1) F(9) 35.6(7) 1_555 1_555 1_555 yes
F(6) P(1) F(10) 58(1) 1_555 1_555 1_555 yes
F(7) P(1) F(8) 84(1) 1_555 1_555 1_555 yes
F(7) P(1) F(9) 88.2(9) 1_555 1_555 1_555 yes
F(7) P(1) F(10) 172(1) 1_555 1_555 1_555 yes
F(8) P(1) F(9) 169(1) 1_555 1_555 1_555 yes
F(8) P(1) F(10) 92(1) 1_555 1_555 1_555 yes
F(9) P(1) F(10) 94(1) 1_555 1_555 1_555 yes
P(1) F(3) F(7) 72.6(10) 1_555 1_555 1_555 yes
P(1) F(3) F(9) 60.4(7) 1_555 1_555 1_555 yes
F(7) F(3) F(9) 116(1) 1_555 1_555 1_555 yes
P(1) F(4) F(8) 58.3(10) 1_555 1_555 1_555 yes
P(1) F(4) F(10) 66(1) 1_555 1_555 1_555 yes
F(8) F(4) F(10) 120(2) 1_555 1_555 1_555 yes
P(1) F(5) F(7) 64.0(7) 1_555 1_555 1_555 yes
P(1) F(5) F(8) 76(2) 1_555 1_555 1_555 yes
F(7) F(5) F(8) 136(2) 1_555 1_555 1_555 yes
P(1) F(6) F(9) 66(1) 1_555 1_555 1_555 yes
P(1) F(6) F(10) 56(1) 1_555 1_555 1_555 yes
F(9) F(6) F(10) 122(1) 1_555 1_555 1_555 yes
P(1) F(7) F(3) 66.4(9) 1_555 1_555 1_555 yes
P(1) F(7) F(5) 59.1(7) 1_555 1_555 1_555 yes
F(3) F(7) F(5) 115(1) 1_555 1_555 1_555 yes
P(1) F(8) F(4) 59(1) 1_555 1_555 1_555 yes
P(1) F(8) F(5) 75(2) 1_555 1_555 1_555 yes
F(4) F(8) F(5) 134(2) 1_555 1_555 1_555 yes
P(1) F(9) F(3) 63.6(8) 1_555 1_555 1_555 yes
P(1) F(9) F(6) 77(1) 1_555 1_555 1_555 yes
F(3) F(9) F(6) 132(1) 1_555 1_555 1_555 yes
P(1) F(10) F(4) 80(2) 1_555 1_555 1_555 yes
P(1) F(10) F(6) 65(1) 1_555 1_555 1_555 yes
F(4) F(10) F(6) 137(2) 1_555 1_555 1_555 yes
Cu(1) N(1) S(1) 119.3(2) 1_555 1_555 1_555 yes
Cu(1) N(1) C(6) 126.4(3) 1_555 1_555 1_555 yes
S(1) N(1) C(6) 107.2(3) 1_555 1_555 1_555 yes
S(1) N(2) C(1) 106.5(3) 1_555 1_555 1_555 yes
Cu(1) N(3) C(7) 175.1(4) 1_555 1_555 1_555 yes
Cu(1) N(4) C(9) 173.0(4) 1_555 1_555 1_555 yes
Cu(1) N(5) C(2) 112.3(3) 3_765 1_555 1_555 yes
Cu(1) N(5) C(11) 127.0(3) 3_765 1_555 1_555 yes
C(2) N(5) C(11) 120.3(4) 1_555 1_555 1_555 yes
N(2) C(1) C(2) 125.3(4) 1_555 1_555 1_555 yes
N(2) C(1) C(6) 114.3(3) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 120.3(4) 1_555 1_555 1_555 yes
N(5) C(2) C(1) 118.8(3) 1_555 1_555 1_555 yes
N(5) C(2) C(3) 123.9(4) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116.8(4) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 122.6(4) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 119.0(5) 1_555 1_555 1_555 no
C(4) C(3) H(1) 118.3(4) 1_555 1_555 1_555 no
C(3) C(4) C(5) 121.9(4) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 119.3(5) 1_555 1_555 1_555 no
C(5) C(4) H(2) 118.8(5) 1_555 1_555 1_555 no
C(4) C(5) C(6) 116.9(4) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 121.5(4) 1_555 1_555 1_555 no
C(6) C(5) H(3) 121.5(4) 1_555 1_555 1_555 no
N(1) C(6) C(1) 111.6(4) 1_555 1_555 1_555 yes
N(1) C(6) C(5) 127.1(4) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 121.3(4) 1_555 1_555 1_555 yes
N(3) C(7) C(8) 179.2(6) 1_555 1_555 1_555 yes
C(7) C(8) H(4) 110.6(5) 1_555 1_555 1_555 no
C(7) C(8) H(5) 110.2(5) 1_555 1_555 1_555 no
C(7) C(8) H(6) 110.2(5) 1_555 1_555 1_555 no
H(4) C(8) H(5) 108.4(5) 1_555 1_555 1_555 no
H(4) C(8) H(6) 109.1(6) 1_555 1_555 1_555 no
H(5) C(8) H(6) 108.3(6) 1_555 1_555 1_555 no
N(4) C(9) C(10) 179.1(6) 1_555 1_555 1_555 yes
C(9) C(10) H(7) 111.5(5) 1_555 1_555 1_555 no
C(9) C(10) H(8) 110.2(6) 1_555 1_555 1_555 no
C(9) C(10) H(9) 110.6(6) 1_555 1_555 1_555 no
H(7) C(10) H(8) 108.5(6) 1_555 1_555 1_555 no
H(7) C(10) H(9) 108.7(6) 1_555 1_555 1_555 no
H(8) C(10) H(9) 107.2(6) 1_555 1_555 1_555 no
N(5) C(11) C(12) 124.6(4) 1_555 1_555 1_555 yes
N(5) C(11) C(13) 119.1(4) 1_555 1_555 1_555 yes
C(12) C(11) C(13) 116.2(5) 1_555 1_555 1_555 yes
C(11) C(12) H(10) 109.0(5) 1_555 1_555 1_555 no
C(11) C(12) H(11) 111.8(5) 1_555 1_555 1_555 no
C(11) C(12) H(12) 111.3(5) 1_555 1_555 1_555 no
H(10) C(12) H(11) 107.2(5) 1_555 1_555 1_555 no
H(10) C(12) H(12) 107.2(5) 1_555 1_555 1_555 no
H(11) C(12) H(12) 110.2(6) 1_555 1_555 1_555 no
C(11) C(13) H(13) 110.9(5) 1_555 1_555 1_555 no
C(11) C(13) H(14) 109.9(5) 1_555 1_555 1_555 no
C(11) C(13) H(15) 110.7(5) 1_555 1_555 1_555 no
H(13) C(13) H(14) 108.0(6) 1_555 1_555 1_555 no
H(13) C(13) H(15) 109.2(5) 1_555 1_555 1_555 no
H(14) C(13) H(15) 108.0(5) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) N(1) 2.119(4) 1_555 1_555 yes
Cu(1) N(3) 1.989(4) 1_555 1_555 yes
Cu(1) N(4) 2.007(4) 1_555 1_555 yes
Cu(1) N(5) 2.078(4) 1_555 3_765 yes
S(1) N(1) 1.631(4) 1_555 1_555 yes
S(1) N(2) 1.611(4) 1_555 1_555 yes
P(1) F(1) 1.548(5) 1_555 1_555 yes
P(1) F(2) 1.589(4) 1_555 1_555 yes
P(1) F(3) 1.549(6) 1_555 1_555 yes
P(1) F(4) 1.567(7) 1_555 1_555 yes
P(1) F(5) 1.539(8) 1_555 1_555 yes
P(1) F(6) 1.597(7) 1_555 1_555 yes
P(1) F(7) 1.61(2) 1_555 1_555 yes
P(1) F(8) 1.55(3) 1_555 1_555 yes
P(1) F(9) 1.50(2) 1_555 1_555 yes
P(1) F(10) 1.46(3) 1_555 1_555 yes
F(3) F(7) 1.11(2) 1_555 1_555 yes
F(3) F(9) 1.43(2) 1_555 1_555 yes
F(4) F(8) 1.61(3) 1_555 1_555 yes
F(4) F(10) 0.86(3) 1_555 1_555 yes
F(5) F(7) 1.50(2) 1_555 1_555 yes
F(5) F(8) 0.76(3) 1_555 1_555 yes
F(6) F(9) 0.95(2) 1_555 1_555 yes
F(6) F(10) 1.51(3) 1_555 1_555 yes
N(1) C(6) 1.356(5) 1_555 1_555 yes
N(2) C(1) 1.349(5) 1_555 1_555 yes
N(3) C(7) 1.114(6) 1_555 1_555 yes
N(4) C(9) 1.127(7) 1_555 1_555 yes
N(5) C(2) 1.422(5) 1_555 1_555 yes
N(5) C(11) 1.278(6) 1_555 1_555 yes
C(1) C(2) 1.419(6) 1_555 1_555 yes
C(1) C(6) 1.431(6) 1_555 1_555 yes
C(2) C(3) 1.367(6) 1_555 1_555 yes
C(3) C(4) 1.410(7) 1_555 1_555 yes
C(4) C(5) 1.379(7) 1_555 1_555 yes
C(5) C(6) 1.400(6) 1_555 1_555 yes
C(7) C(8) 1.459(8) 1_555 1_555 yes
C(9) C(10) 1.437(8) 1_555 1_555 yes
C(11) C(12) 1.506(7) 1_555 1_555 yes
C(11) C(13) 1.486(7) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) N(2) 3.225(4) 1_555 3_865
F(1) C(12) 3.496(7) 1_555 1_456
F(2) C(7) 3.247(6) 1_555 4_455
F(2) C(10) 3.323(8) 1_555 4_355
F(2) N(3) 3.352(6) 1_555 4_455
F(2) C(8) 3.413(7) 1_555 1_556
F(2) C(9) 3.532(7) 1_555 4_455
F(2) N(4) 3.552(6) 1_555 4_455
F(3) C(10) 3.371(10) 1_555 4_455
F(3) F(4) 3.443(9) 1_555 1_655
F(3) C(13) 3.52(1) 1_555 3_765
F(3) C(9) 3.568(10) 1_555 4_455
F(4) C(10) 3.44(1) 1_555 4_355
F(5) C(9) 3.087(9) 1_555 1_455
F(5) C(10) 3.26(1) 1_555 1_455
F(5) N(4) 3.413(8) 1_555 1_455
F(5) C(8) 3.54(1) 1_555 4_455
F(6) C(8) 3.432(9) 1_555 1_556
F(6) C(6) 3.530(10) 1_555 1_456
F(6) C(5) 3.531(10) 1_555 1_556
F(6) C(4) 3.571(10) 1_555 1_556
F(7) C(13) 3.34(2) 1_555 3_765
F(7) C(9) 3.42(2) 1_555 4_455
F(8) C(8) 3.25(3) 1_555 4_455
F(8) C(13) 3.39(3) 1_555 3_665
F(8) C(9) 3.40(3) 1_555 1_455
F(8) C(11) 3.48(3) 1_555 3_665
F(8) C(7) 3.57(3) 1_555 4_455
F(8) N(4) 3.57(3) 1_555 1_455
F(9) C(5) 3.27(2) 1_555 1_556
F(9) C(8) 3.37(2) 1_555 1_556
F(9) C(4) 3.45(2) 1_555 1_556
F(9) C(10) 3.47(2) 1_555 4_455
F(9) C(7) 3.48(2) 1_555 1_556
F(10) C(5) 3.46(3) 1_555 1_456
F(10) C(6) 3.52(3) 1_555 1_456
N(2) N(2) 3.124(7) 1_555 3_865
N(4) C(8) 3.486(8) 1_555 1_655
C(7) C(10) 3.556(9) 1_555 4_454
C(8) C(9) 3.544(8) 1_555 1_455
N(1) C(1) 3.323(6) 1_555 3_765
N(1) N(4) 3.340(6) 1_555 1_555
N(1) C(2) 3.355(6) 1_555 3_765
N(1) N(3) 3.386(6) 1_555 1_555
N(1) N(5) 3.392(6) 1_555 3_765
N(1) N(2) 3.532(5) 1_555 3_765
N(2) N(5) 2.893(5) 1_555 1_555
N(2) N(2) 3.124(7) 1_555 3_865
N(2) C(6) 3.298(6) 1_555 3_765
N(2) C(5) 3.508(6) 1_555 3_765
N(3) C(8) 2.573(7) 1_555 1_555
N(3) N(4) 3.245(6) 1_555 1_555
N(3) N(5) 3.425(5) 1_555 3_765
N(3) C(5) 3.546(6) 1_555 1_555
N(4) N(5) 3.271(6) 1_555 3_765
N(4) C(8) 3.486(8) 1_555 1_655
C(1) C(4) 2.768(6) 1_555 1_555
C(1) C(6) 3.461(6) 1_555 3_765
C(2) C(5) 2.876(6) 1_555 1_555
C(3) C(6) 2.759(6) 1_555 1_555
