data_global
_audit_creation_date                               2017-07-11
_audit_creation_method                            'by CrystalStructure 4.1'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B., 
    Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., 
    Polidori, G. and Spagna, R. 
    (2012). J. Appl. Cryst. 45, 357-361.
    SIR2011

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_160606_TM087ipNO2_101010mM

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C33 H19 Cd F6 N3 O7 S2'
_chemical_formula_moiety                          'C33 H19 Cd F6 N3 O7 S2'
_chemical_formula_weight                           860.05
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        tetragonal
_space_group_name_H-M_alt                         'P 42/n'
_space_group_name_Hall                            '-P 4bc'
_space_group_IT_number                             86
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-Y,1/2+X,1/2+Z'
3   '1/2-X,1/2-Y,+Z'
4   '1/2+Y,-X,1/2+Z'
5   '-X,-Y,-Z'
6   '+Y,1/2-X,1/2-Z'
7   '1/2+X,1/2+Y,-Z'
8   '1/2-Y,+X,1/2-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     31.712(5)
_cell_length_b                                     31.712(5)
_cell_length_c                                     10.0698(14)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   90.0000
_cell_angle_gamma                                  90.0000
_cell_volume                                       10127(3)
_cell_formula_units_Z                              8
_cell_measurement_reflns_used                      31174
_cell_measurement_theta_min                        3.10
_cell_measurement_theta_max                        27.50
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.350
_exptl_crystal_size_mid                            0.040
_exptl_crystal_size_min                            0.020
_exptl_crystal_density_diffrn                      1.128
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               3424.00
_exptl_absorpt_coefficient_mu                      0.572
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.832
_exptl_absorpt_correction_T_max                    0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku Saturn724'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   14.222
_diffrn_reflns_number                              82930
_diffrn_reflns_av_R_equivalents                    0.0587
_diffrn_reflns_theta_max                           27.460
_diffrn_reflns_theta_min                           3.075
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.998
_diffrn_measured_fraction_theta_full               0.998
_diffrn_reflns_Laue_measured_fraction_max          0.998
_diffrn_reflns_Laue_measured_fraction_full         0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_limit_h_min                        -41
_diffrn_reflns_limit_h_max                         41
_diffrn_reflns_limit_k_min                        -41
_diffrn_reflns_limit_k_max                         29
_diffrn_reflns_limit_l_min                        -9
_diffrn_reflns_limit_l_max                         13
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                               11553
_reflns_number_gt                                  11224
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0691
_refine_ls_R_factor_gt                             0.0676
_refine_ls_wR_factor_ref                           0.1840
_refine_ls_wR_factor_gt                            0.1830
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           11553
_refine_ls_number_parameters                       469
_refine_ls_goodness_of_fit_ref                     1.178
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.0705P)²+25.4292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           1.39
_refine_diff_density_min                          -0.64
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'Cd' 'Cd'  -0.8075 1.2024 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'F' 'F'  0.0171 0.0103 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0106 0.0060 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'S' 'S'  0.1246 0.1234 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Cd1 Cd 1.07180(2) 0.04336(2) 0.27498(3) 0.03635(11) Uani 1 8 d . . .
 S1 S 0.83658(3) 0.08974(3) 0.20717(10) 0.0363(2) Uani 1 8 d . . .
 S5 S 0.68535(4) 0.02795(4) 0.43204(16) 0.0547(3) Uani 1 8 d . . .
 F39 F 0.78633(10) 0.14806(12) 0.8438(3) 0.0701(9) Uani 1 8 d . . .
 F40 F 0.77054(10) 0.21268(12) 0.7915(4) 0.0836(13) Uani 1 8 d . . .
 F41 F 0.70812(9) 0.18852(11) 0.6357(4) 0.0809(12) Uani 1 8 d . . .
 F43 F 0.84408(7) 0.16271(8) 0.6730(3) 0.0440(6) Uani 1 8 d . . .
 F44 F 0.80629(9) 0.20677(8) 0.5578(4) 0.0601(8) Uani 1 8 d . . .
 F45 F 0.70818(10) 0.13727(14) 0.7780(4) 0.0806(12) Uani 1 8 d . . .
 O31 O 1.07100(16) 0.11759(14) 0.2850(6) 0.0888(15) Uani 1 8 d . . .
 O33 O 1.26026(13) 0.0521(2) -0.3146(6) 0.116(2) Uani 1 8 d . . .
 O42 O 1.13295(10) 0.03302(13) -0.5868(3) 0.0549(9) Uani 1 8 d . . .
 O48 O 1.12101(11) 0.04976(12) 0.1190(3) 0.0523(8) Uani 1 8 d . . .
 O49 O 1.25513(16) 0.0599(4) -0.1028(6) 0.200(5) Uani 1 8 d . . .
 O50 O 1.07171(9) 0.04326(11) -0.4917(3) 0.0483(8) Uani 1 8 d . . .
 O51 O 1.06154(10) 0.04428(11) 0.0055(3) 0.0491(8) Uani 1 8 d . . .
 N34 N 0.52902(11) 0.06971(11) 0.2704(3) 0.0360(7) Uani 1 8 d . . .
 N36 N 0.99944(11) 0.04702(12) 0.2912(3) 0.0383(8) Uani 1 8 d . . .
 N53 N 1.23916(16) 0.0536(3) -0.2111(6) 0.116(3) Uani 1 8 d . . .
 C2 C 1.12652(13) 0.04548(14) -0.1122(4) 0.0380(9) Uani 1 8 d . . .
 C3 C 0.81188(11) 0.11652(11) 0.4335(4) 0.0319(8) Uani 1 8 d . . .
 C4 C 0.79808(12) 0.11232(12) 0.3053(4) 0.0329(8) Uani 1 8 d . . .
 C6 C 1.10002(15) 0.04637(14) 0.0119(4) 0.0427(9) Uani 1 8 d . . .
 C7 C 0.91434(12) 0.07075(12) 0.3200(4) 0.0315(7) Uani 1 8 d . . .
 C8 C 0.59067(14) 0.03374(14) 0.3470(5) 0.0445(10) Uani 1 8 d . . .
 C9 C 0.55005(14) 0.03433(14) 0.2971(5) 0.0436(10) Uani 1 8 d . . .
 C10 C 0.78679(12) 0.13527(12) 0.5416(4) 0.0352(8) Uani 1 8 d . . .
 C11 C 0.97379(14) 0.05124(14) 0.1863(4) 0.0419(9) Uani 1 8 d . . .
 C12 C 0.93209(13) 0.06309(14) 0.1965(4) 0.0407(9) Uani 1 8 d . . .
 C13 C 1.17033(15) 0.04887(19) -0.1017(5) 0.0555(13) Uani 1 8 d . . .
 C14 C 0.58933(13) 0.10872(13) 0.3451(4) 0.0386(9) Uani 1 8 d . . .
 C15 C 1.17498(14) 0.04577(17) -0.3450(5) 0.0499(11) Uani 1 8 d . . .
 C16 C 0.61144(13) 0.07192(13) 0.3720(4) 0.0373(8) Uani 1 8 d . . .
 C17 C 0.74638(12) 0.12766(13) 0.5756(4) 0.0381(9) Uani 1 8 d . . .
 C18 C 0.71718(13) 0.09634(13) 0.5201(4) 0.0387(9) Uani 1 8 d . . .
 C19 C 0.67537(12) 0.10652(13) 0.4796(4) 0.0367(8) Uani 1 8 d . . .
 C20 C 1.11072(13) 0.03876(14) -0.4854(4) 0.0378(8) Uani 1 8 d . . .
 C21 C 0.75702(13) 0.12587(15) 0.2432(5) 0.0422(9) Uani 1 8 d . . .
 C22 C 0.94037(14) 0.06373(18) 0.4289(4) 0.0521(13) Uani 1 8 d . . .
 C23 C 0.65423(13) 0.07310(13) 0.4282(5) 0.0406(9) Uani 1 8 d . . .
 C24 C 0.98188(15) 0.05227(18) 0.4115(4) 0.0525(13) Uani 1 8 d . . .
 C25 C 0.80458(12) 0.17011(13) 0.6256(5) 0.0416(10) Uani 1 8 d . . .
 C26 C 0.77356(15) 0.17430(18) 0.7434(6) 0.0589(14) Uani 1 8 d . . .
 C27 C 1.19341(15) 0.0491(2) -0.2214(5) 0.0629(16) Uani 1 8 d . . .
 C28 C 0.73211(14) 0.15665(18) 0.6837(7) 0.0615(15) Uani 1 8 d . . .
 C29 C 0.72716(14) 0.05455(14) 0.5027(5) 0.0468(10) Uani 1 8 d . . .
 C30 C 0.76705(16) 0.03150(15) 0.5330(7) 0.0598(14) Uani 1 8 d . . .
 C35 C 0.54854(14) 0.10676(14) 0.2942(4) 0.0396(9) Uani 1 8 d . . .
 C37 C 0.87141(12) 0.08607(12) 0.3387(4) 0.0315(7) Uani 1 8 d . . .
 C38 C 0.85374(11) 0.10172(11) 0.4514(4) 0.0309(7) Uani 1 8 d . . .
 C46 C 1.13185(12) 0.04164(13) -0.3535(4) 0.0342(8) Uani 1 8 d . . .
 C47 C 1.10773(12) 0.04159(12) -0.2363(4) 0.0315(7) Uani 1 8 d . . .
 H8 H 0.60438 0.00767 0.36413 0.0534 Uiso 1 8 calc R . .
 H9 H 0.53643 0.00815 0.28095 0.0524 Uiso 1 8 calc R . .
 H11 H 0.98492 0.04579 0.10041 0.0502 Uiso 1 8 calc R . .
 H12 H 0.91544 0.06602 0.11865 0.0489 Uiso 1 8 calc R . .
 H13 H 1.18393 0.0509 -0.01791 0.0666 Uiso 1 8 calc R . .
 H14 H 0.60206 0.13533 0.36148 0.0464 Uiso 1 8 calc R . .
 H15 H 1.1918 0.04628 -0.42308 0.0599 Uiso 1 8 calc R . .
 H19 H 0.6635 0.1339 0.48778 0.0441 Uiso 1 8 calc R . .
 H21A H 0.75696 0.1182 0.14888 0.0507 Uiso 1 8 calc R . .
 H21B H 0.73356 0.11174 0.28821 0.0507 Uiso 1 8 calc R . .
 H21C H 0.75386 0.15649 0.25197 0.0507 Uiso 1 8 calc R . .
 H22 H 0.9294 0.06687 0.51612 0.0625 Uiso 1 8 calc R . .
 H24 H 0.99887 0.04789 0.48801 0.0630 Uiso 1 8 calc R . .
 H30A H 0.76387 0.00175 0.50869 0.0717 Uiso 1 8 calc R . .
 H30B H 0.79028 0.04392 0.48207 0.0717 Uiso 1 8 calc R . .
 H30C H 0.77319 0.03371 0.62812 0.0717 Uiso 1 8 calc R . .
 H35 H 0.53403 0.13229 0.27556 0.0475 Uiso 1 8 calc R . .
 H38 H 0.86804 0.10265 0.53423 0.0371 Uiso 1 8 calc R . .
 H47 H 1.07795 0.03884 -0.24204 0.0378 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection
                                 'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement
                                                'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction
                                                'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution
                                                'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement
                                                 'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 O31 2.356(5) yes . .
Cd1 O42 2.409(3) yes . 1_556
Cd1 O48 2.224(3) yes . .
Cd1 O50 2.349(3) yes . 1_556
Cd1 N34 2.341(4) yes . 6_655
Cd1 N36 2.303(4) yes . .
S1 C4 1.726(4) yes . .
S1 C37 1.729(4) yes . .
S5 C23 1.739(4) yes . .
S5 C29 1.725(5) yes . .
F39 C26 1.371(7) yes . .
F40 C26 1.314(7) yes . .
F41 C28 1.354(6) yes . .
F43 C25 1.361(5) yes . .
F44 C25 1.349(5) yes . .
F45 C28 1.362(7) yes . .
O33 N53 1.240(8) yes . .
O42 C20 1.254(5) yes . .
O48 C6 1.272(5) yes . .
O49 N53 1.218(9) yes . .
O50 C20 1.247(5) yes . .
O51 C6 1.224(6) yes . .
N34 C9 1.333(6) yes . .
N34 C35 1.349(6) yes . .
N36 C11 1.340(5) yes . .
N36 C24 1.344(6) yes . .
N53 C27 1.461(7) yes . .
C2 C6 1.506(6) yes . .
C2 C13 1.397(6) yes . .
C2 C47 1.390(5) yes . .
C3 C4 1.369(6) yes . .
C3 C10 1.474(6) yes . .
C3 C38 1.419(5) yes . .
C4 C21 1.507(6) yes . .
C7 C12 1.386(6) yes . .
C7 C22 1.390(6) yes . .
C7 C37 1.458(5) yes . .
C8 C9 1.383(6) yes . .
C8 C16 1.401(6) yes . .
C10 C17 1.348(5) yes . .
C10 C25 1.501(6) yes . .
C11 C12 1.379(6) yes . .
C13 C27 1.410(7) yes . .
C14 C16 1.388(6) yes . .
C14 C35 1.393(6) yes . .
C15 C27 1.379(7) yes . .
C15 C46 1.377(6) yes . .
C16 C23 1.470(6) yes . .
C17 C18 1.469(6) yes . .
C17 C28 1.495(7) yes . .
C18 C19 1.424(6) yes . .
C18 C29 1.374(6) yes . .
C19 C23 1.357(6) yes . .
C20 C46 1.490(5) yes . .
C22 C24 1.377(7) yes . .
C25 C26 1.547(7) yes . .
C26 C28 1.550(7) yes . .
C29 C30 1.493(7) yes . .
C37 C38 1.359(5) yes . .
C46 C47 1.407(5) yes . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C19 H19 0.950 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C35 H35 0.950 no . .
C38 H38 0.950 no . .
C47 H47 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O31 Cd1 O42 96.89(16) yes . . 1_556
O31 Cd1 O48 86.94(17) yes . . .
O31 Cd1 O50 87.62(16) yes . . 1_556
O31 Cd1 N34 170.91(16) yes . . 6_655
O31 Cd1 N36 86.33(16) yes . . .
O42 Cd1 O48 81.71(11) yes 1_556 . .
O42 Cd1 O50 54.77(10) yes 1_556 . 1_556
O42 Cd1 N34 90.12(13) yes 1_556 . 6_655
O42 Cd1 N36 140.15(11) yes 1_556 . .
O48 Cd1 O50 135.03(11) yes . . 1_556
O48 Cd1 N34 88.36(13) yes . . 6_655
O48 Cd1 N36 138.12(12) yes . . .
O50 Cd1 N34 101.18(12) yes 1_556 . 6_655
O50 Cd1 N36 85.88(11) yes 1_556 . .
N34 Cd1 N36 92.01(13) yes 6_655 . .
C4 S1 C37 92.36(19) yes . . .
C23 S5 C29 92.5(2) yes . . .
Cd1 O42 C20 89.9(2) yes 1_554 . .
Cd1 O48 C6 102.9(3) yes . . .
Cd1 O50 C20 92.9(2) yes 1_554 . .
Cd1 N34 C9 123.6(3) yes 8_545 . .
Cd1 N34 C35 117.4(3) yes 8_545 . .
C9 N34 C35 117.9(4) yes . . .
Cd1 N36 C11 123.7(3) yes . . .
Cd1 N36 C24 118.9(3) yes . . .
C11 N36 C24 116.5(4) yes . . .
O33 N53 O49 122.3(5) yes . . .
O33 N53 C27 118.2(5) yes . . .
O49 N53 C27 119.5(5) yes . . .
C6 C2 C13 119.4(4) yes . . .
C6 C2 C47 120.5(4) yes . . .
C13 C2 C47 120.1(4) yes . . .
C4 C3 C10 124.3(3) yes . . .
C4 C3 C38 112.7(3) yes . . .
C10 C3 C38 123.0(4) yes . . .
S1 C4 C3 110.7(3) yes . . .
S1 C4 C21 119.4(3) yes . . .
C3 C4 C21 129.8(4) yes . . .
O48 C6 O51 124.8(4) yes . . .
O48 C6 C2 114.4(4) yes . . .
O51 C6 C2 120.8(4) yes . . .
C12 C7 C22 116.0(4) yes . . .
C12 C7 C37 123.6(3) yes . . .
C22 C7 C37 120.4(3) yes . . .
C9 C8 C16 119.4(4) yes . . .
N34 C9 C8 123.4(4) yes . . .
C3 C10 C17 129.0(4) yes . . .
C3 C10 C25 120.7(3) yes . . .
C17 C10 C25 110.2(4) yes . . .
N36 C11 C12 123.4(4) yes . . .
C7 C12 C11 120.3(4) yes . . .
C2 C13 C27 116.9(4) yes . . .
C16 C14 C35 120.2(4) yes . . .
C27 C15 C46 119.0(4) yes . . .
C8 C16 C14 117.0(4) yes . . .
C8 C16 C23 121.7(4) yes . . .
C14 C16 C23 121.3(4) yes . . .
C10 C17 C18 128.6(4) yes . . .
C10 C17 C28 111.3(4) yes . . .
C18 C17 C28 120.2(4) yes . . .
C17 C18 C19 122.9(4) yes . . .
C17 C18 C29 123.8(4) yes . . .
C19 C18 C29 113.4(4) yes . . .
C18 C19 C23 113.1(4) yes . . .
O42 C20 O50 122.2(4) yes . . .
O42 C20 C46 118.8(4) yes . . .
O50 C20 C46 119.0(4) yes . . .
C7 C22 C24 120.7(4) yes . . .
S5 C23 C16 120.7(3) yes . . .
S5 C23 C19 110.7(3) yes . . .
C16 C23 C19 128.5(4) yes . . .
N36 C24 C22 122.9(4) yes . . .
F43 C25 F44 106.8(3) yes . . .
F43 C25 C10 114.6(3) yes . . .
F43 C25 C26 109.3(4) yes . . .
F44 C25 C10 111.4(4) yes . . .
F44 C25 C26 109.8(4) yes . . .
C10 C25 C26 104.8(3) yes . . .
F39 C26 F40 108.2(5) yes . . .
F39 C26 C25 109.0(4) yes . . .
F39 C26 C28 108.5(4) yes . . .
F40 C26 C25 114.1(4) yes . . .
F40 C26 C28 114.6(4) yes . . .
C25 C26 C28 102.2(5) yes . . .
N53 C27 C13 117.1(5) yes . . .
N53 C27 C15 119.5(5) yes . . .
C13 C27 C15 123.4(4) yes . . .
F41 C28 F45 105.8(4) yes . . .
F41 C28 C17 111.6(5) yes . . .
F41 C28 C26 110.2(4) yes . . .
F45 C28 C17 113.5(4) yes . . .
F45 C28 C26 111.4(5) yes . . .
C17 C28 C26 104.3(4) yes . . .
S5 C29 C18 110.3(3) yes . . .
S5 C29 C30 119.8(3) yes . . .
C18 C29 C30 129.9(4) yes . . .
N34 C35 C14 122.0(4) yes . . .
S1 C37 C7 121.3(3) yes . . .
S1 C37 C38 110.6(3) yes . . .
C7 C37 C38 127.9(3) yes . . .
C3 C38 C37 113.6(3) yes . . .
C15 C46 C20 120.5(4) yes . . .
C15 C46 C47 119.2(4) yes . . .
C20 C46 C47 120.2(3) yes . . .
C2 C47 C46 121.4(4) yes . . .
C9 C8 H8 120.278 no . . .
C16 C8 H8 120.273 no . . .
N34 C9 H9 118.291 no . . .
C8 C9 H9 118.286 no . . .
N36 C11 H11 118.285 no . . .
C12 C11 H11 118.299 no . . .
C7 C12 H12 119.844 no . . .
C11 C12 H12 119.868 no . . .
C2 C13 H13 121.569 no . . .
C27 C13 H13 121.551 no . . .
C16 C14 H14 119.885 no . . .
C35 C14 H14 119.883 no . . .
C27 C15 H15 120.496 no . . .
C46 C15 H15 120.521 no . . .
C18 C19 H19 123.458 no . . .
C23 C19 H19 123.453 no . . .
C4 C21 H21A 109.460 no . . .
C4 C21 H21B 109.470 no . . .
C4 C21 H21C 109.461 no . . .
H21A C21 H21B 109.483 no . . .
H21A C21 H21C 109.471 no . . .
H21B C21 H21C 109.482 no . . .
C7 C22 H22 119.666 no . . .
C24 C22 H22 119.672 no . . .
N36 C24 H24 118.545 no . . .
C22 C24 H24 118.559 no . . .
C29 C30 H30A 109.465 no . . .
C29 C30 H30B 109.464 no . . .
C29 C30 H30C 109.463 no . . .
H30A C30 H30B 109.481 no . . .
H30A C30 H30C 109.481 no . . .
H30B C30 H30C 109.472 no . . .
N34 C35 H35 119.010 no . . .
C14 C35 H35 118.976 no . . .
C3 C38 H38 123.212 no . . .
C37 C38 H38 123.198 no . . .
C2 C47 H47 119.296 no . . .
C46 C47 H47 119.287 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O31 Cd1 O42 C20 79.2(2) no . . 1_556 1_556
O31 Cd1 O48 C6 -97.5(2) no . . . .
O31 Cd1 O50 C20 -97.2(2) no . . 1_556 1_556
O31 Cd1 N36 C11 87.4(3) no . . . .
O31 Cd1 N36 C24 -81.1(3) no . . . .
O42 Cd1 O48 C6 165.1(2) no 1_556 . . .
O48 Cd1 O42 C20 165.1(2) no . . 1_556 1_556
O42 Cd1 O50 C20 2.96(16) no 1_556 . 1_556 1_556
O50 Cd1 O42 C20 -2.94(16) no 1_556 . 1_556 1_556
O42 Cd1 N34 C9 150.5(2) no 1_556 . 6_655 6_655
O42 Cd1 N34 C35 -41.8(2) no 1_556 . 6_655 6_655
N34 Cd1 O42 C20 -106.6(2) no 6_655 . 1_556 1_556
O42 Cd1 N36 C11 -176.2(2) no 1_556 . . .
O42 Cd1 N36 C24 15.3(4) no 1_556 . . .
N36 Cd1 O42 C20 -13.3(3) no . . 1_556 1_556
O48 Cd1 O50 C20 -13.9(3) no . . 1_556 1_556
O50 Cd1 O48 C6 178.94(16) no 1_556 . . .
O48 Cd1 N34 C9 -127.8(2) no . . 6_655 6_655
O48 Cd1 N34 C35 39.9(2) no . . 6_655 6_655
N34 Cd1 O48 C6 74.7(2) no 6_655 . . .
O48 Cd1 N36 C11 6.2(4) no . . . .
O48 Cd1 N36 C24 -162.3(2) no . . . .
N36 Cd1 O48 C6 -16.5(3) no . . . .
O50 Cd1 N34 C9 96.5(2) no 1_556 . 6_655 6_655
O50 Cd1 N34 C35 -95.8(2) no 1_556 . 6_655 6_655
N34 Cd1 O50 C20 85.09(19) no 6_655 . 1_556 1_556
O50 Cd1 N36 C11 175.3(3) no 1_556 . . .
O50 Cd1 N36 C24 6.8(2) no 1_556 . . .
N36 Cd1 O50 C20 176.3(2) no . . 1_556 1_556
N34 Cd1 N36 C11 -83.6(3) no 6_655 . . .
N34 Cd1 N36 C24 107.9(2) no 6_655 . . .
N36 Cd1 N34 C9 10.3(2) no . . 6_655 6_655
N36 Cd1 N34 C35 178.0(2) no . . 6_655 6_655
C4 S1 C37 C7 -176.1(3) no . . . .
C4 S1 C37 C38 -0.2(3) no . . . .
C37 S1 C4 C3 -0.2(3) no . . . .
C37 S1 C4 C21 177.3(3) no . . . .
C23 S5 C29 C18 -0.8(3) no . . . .
C23 S5 C29 C30 -179.7(3) no . . . .
C29 S5 C23 C16 178.6(3) no . . . .
C29 S5 C23 C19 -0.3(3) no . . . .
Cd1 O42 C20 O50 5.3(4) no 1_554 . . .
Cd1 O42 C20 C46 -172.7(3) no 1_554 . . .
Cd1 O48 C6 O51 6.1(5) no . . . .
Cd1 O48 C6 C2 -174.5(2) no . . . .
Cd1 O50 C20 O42 -5.5(4) no 1_554 . . .
Cd1 O50 C20 C46 172.5(3) no 1_554 . . .
Cd1 N34 C9 C8 -167.9(2) no 8_545 . . .
Cd1 N34 C35 C14 168.3(2) no 8_545 . . .
C9 N34 C35 C14 -0.1(6) no . . . .
C35 N34 C9 C8 -0.3(6) no . . . .
Cd1 N36 C11 C12 -164.5(3) no . . . .
Cd1 N36 C24 C22 165.7(3) no . . . .
C11 N36 C24 C22 -3.6(7) no . . . .
C24 N36 C11 C12 4.3(6) no . . . .
O33 N53 C27 C13 176.9(7) no . . . .
O33 N53 C27 C15 -3.6(12) no . . . .
O49 N53 C27 C13 -5.2(13) no . . . .
O49 N53 C27 C15 174.4(9) no . . . .
C6 C2 C13 C27 -178.1(4) no . . . .
C13 C2 C6 O48 -0.8(6) no . . . .
C13 C2 C6 O51 178.6(4) no . . . .
C6 C2 C47 C46 178.6(3) no . . . .
C47 C2 C6 O48 179.6(4) no . . . .
C47 C2 C6 O51 -1.0(6) no . . . .
C13 C2 C47 C46 -1.0(6) no . . . .
C47 C2 C13 C27 1.5(7) no . . . .
C4 C3 C10 C17 47.3(6) no . . . .
C4 C3 C10 C25 -127.8(4) no . . . .
C10 C3 C4 S1 179.0(3) no . . . .
C10 C3 C4 C21 1.9(6) no . . . .
C4 C3 C38 C37 -0.6(4) no . . . .
C38 C3 C4 S1 0.5(4) no . . . .
C38 C3 C4 C21 -176.6(3) no . . . .
C10 C3 C38 C37 -179.2(3) no . . . .
C38 C3 C10 C17 -134.2(4) no . . . .
C38 C3 C10 C25 50.7(5) no . . . .
C12 C7 C22 C24 3.7(7) no . . . .
C22 C7 C12 C11 -3.0(6) no . . . .
C12 C7 C37 S1 8.2(6) no . . . .
C12 C7 C37 C38 -166.9(4) no . . . .
C37 C7 C12 C11 175.8(3) no . . . .
C22 C7 C37 S1 -173.0(4) no . . . .
C22 C7 C37 C38 11.8(6) no . . . .
C37 C7 C22 C24 -175.2(4) no . . . .
C9 C8 C16 C14 0.3(6) no . . . .
C9 C8 C16 C23 178.5(4) no . . . .
C16 C8 C9 N34 0.2(7) no . . . .
C3 C10 C17 C18 4.8(7) no . . . .
C3 C10 C17 C28 -174.6(3) no . . . .
C3 C10 C25 F43 -48.3(5) no . . . .
C3 C10 C25 F44 73.1(4) no . . . .
C3 C10 C25 C26 -168.2(3) no . . . .
C17 C10 C25 F43 135.7(4) no . . . .
C17 C10 C25 F44 -102.9(4) no . . . .
C17 C10 C25 C26 15.8(4) no . . . .
C25 C10 C17 C18 -179.7(4) no . . . .
C25 C10 C17 C28 1.0(5) no . . . .
N36 C11 C12 C7 -1.0(7) no . . . .
C2 C13 C27 N53 178.7(5) no . . . .
C2 C13 C27 C15 -0.8(9) no . . . .
C16 C14 C35 N34 0.6(6) no . . . .
C35 C14 C16 C8 -0.7(6) no . . . .
C35 C14 C16 C23 -178.8(3) no . . . .
C27 C15 C46 C20 178.8(5) no . . . .
C27 C15 C46 C47 0.9(7) no . . . .
C46 C15 C27 N53 -179.9(5) no . . . .
C46 C15 C27 C13 -0.4(9) no . . . .
C8 C16 C23 S5 14.3(6) no . . . .
C8 C16 C23 C19 -167.1(4) no . . . .
C14 C16 C23 S5 -167.6(3) no . . . .
C14 C16 C23 C19 11.0(7) no . . . .
C10 C17 C18 C19 -131.3(4) no . . . .
C10 C17 C18 C29 49.1(7) no . . . .
C10 C17 C28 F41 101.7(4) no . . . .
C10 C17 C28 F45 -138.8(4) no . . . .
C10 C17 C28 C26 -17.3(5) no . . . .
C18 C17 C28 F41 -77.7(5) no . . . .
C18 C17 C28 F45 41.8(6) no . . . .
C18 C17 C28 C26 163.3(4) no . . . .
C28 C17 C18 C19 48.1(6) no . . . .
C28 C17 C18 C29 -131.5(4) no . . . .
C17 C18 C19 C23 178.5(3) no . . . .
C17 C18 C29 S5 -178.8(3) no . . . .
C17 C18 C29 C30 0.0(8) no . . . .
C19 C18 C29 S5 1.6(5) no . . . .
C19 C18 C29 C30 -179.6(4) no . . . .
C29 C18 C19 C23 -1.9(5) no . . . .
C18 C19 C23 S5 1.3(5) no . . . .
C18 C19 C23 C16 -177.5(4) no . . . .
O42 C20 C46 C15 11.9(6) no . . . .
O42 C20 C46 C47 -170.3(4) no . . . .
O50 C20 C46 C15 -166.2(4) no . . . .
O50 C20 C46 C47 11.6(6) no . . . .
C7 C22 C24 N36 -0.4(8) no . . . .
F43 C25 C26 F39 -33.6(5) no . . . .
F43 C25 C26 F40 87.5(5) no . . . .
F43 C25 C26 C28 -148.3(3) no . . . .
F44 C25 C26 F39 -150.5(4) no . . . .
F44 C25 C26 F40 -29.4(5) no . . . .
F44 C25 C26 C28 94.8(4) no . . . .
C10 C25 C26 F39 89.8(4) no . . . .
C10 C25 C26 F40 -149.2(4) no . . . .
C10 C25 C26 C28 -24.9(4) no . . . .
F39 C26 C28 F41 150.3(4) no . . . .
F39 C26 C28 F45 33.1(6) no . . . .
F39 C26 C28 C17 -89.8(5) no . . . .
F40 C26 C28 F41 29.3(7) no . . . .
F40 C26 C28 F45 -87.9(6) no . . . .
F40 C26 C28 C17 149.3(5) no . . . .
C25 C26 C28 F41 -94.6(5) no . . . .
C25 C26 C28 F45 148.2(4) no . . . .
C25 C26 C28 C17 25.3(5) no . . . .
S1 C37 C38 C3 0.5(4) no . . . .
C7 C37 C38 C3 176.0(3) no . . . .
C15 C46 C47 C2 -0.2(6) no . . . .
C20 C46 C47 C2 -178.1(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cd1 O51 2.733(3) no . .
S1 C12 3.146(4) no . .
S5 O33 3.289(7) no . 5_755
S5 C8 3.128(5) no . .
F39 F41 3.492(5) no . .
F39 F41 3.591(5) no . 2_645
F39 F43 2.556(4) no . .
F39 F44 3.488(5) no . .
F39 F45 2.588(5) no . .
F39 C10 3.071(5) no . .
F39 C17 3.053(5) no . .
F40 F40 2.702(5) no . 3_655
F40 F41 2.640(5) no . .
F40 F41 3.569(5) no . 3_655
F40 F43 3.062(4) no . .
F40 F44 2.619(5) no . .
F40 F44 3.412(5) no . 4_565
F40 F45 3.106(5) no . .
F40 C10 3.553(6) no . .
F40 C17 3.547(6) no . .
F41 F44 3.262(4) no . .
F41 F44 3.442(4) no . 3_655
F41 C4 3.511(5) no . 4_565
F41 C10 3.158(5) no . .
F41 C18 3.159(6) no . .
F41 C19 3.211(6) no . .
F41 C21 3.310(6) no . 4_565
F41 C25 3.116(5) no . .
F43 C3 3.001(5) no . .
F43 C14 3.265(5) no . 2_645
F43 C17 3.435(5) no . .
F43 C19 3.486(5) no . 2_645
F43 C21 3.217(5) no . 2_645
F43 C28 3.558(5) no . .
F43 C38 2.969(5) no . .
F44 F45 3.338(5) no . 2_644
F44 C3 3.129(5) no . .
F44 C17 3.152(5) no . .
F44 C21 3.264(5) no . 2_645
F44 C28 3.109(6) no . .
F45 C10 3.448(5) no . .
F45 C18 2.917(6) no . .
F45 C19 3.326(6) no . .
F45 C25 3.576(5) no . .
O33 C13 3.569(7) no . .
O33 C15 2.729(6) no . .
O33 C30 3.551(9) no . 5_755
O42 C15 2.805(5) no . .
O42 C35 3.426(6) no . 6_654
O48 C13 2.718(6) no . .
O48 C35 3.269(6) no . 6_655
O49 C13 2.712(7) no . .
O49 C15 3.551(7) no . .
O50 C15 3.594(5) no . .
O50 C22 3.473(7) no . 5_755
O50 C24 3.024(6) no . 1_554
O50 C24 3.566(6) no . 5_755
O50 C47 2.815(5) no . .
O51 N34 3.250(5) no . 6_655
O51 N36 3.487(5) no . .
O51 C11 3.333(5) no . .
O51 C47 2.842(5) no . .
N34 C6 3.383(6) no . 8_545
N34 C16 2.808(5) no . .
N36 C7 2.817(5) no . .
N36 C9 3.390(6) no . 6_655
C2 C15 2.803(6) no . .
C3 C18 3.192(5) no . .
C3 C29 3.401(6) no . .
C3 C30 3.209(6) no . .
C4 C17 3.215(6) no . .
C4 C18 3.393(6) no . .
C4 C29 3.516(6) no . .
C4 C30 3.577(7) no . .
C6 C35 3.594(6) no . 6_655
C8 C35 2.726(6) no . .
C9 C14 2.711(6) no . .
C10 C21 3.164(6) no . .
C10 C29 3.207(6) no . .
C10 C30 3.351(6) no . .
C11 C22 2.692(6) no . .
C12 C24 2.701(6) no . .
C12 C47 3.574(6) no . 5_755
C13 C46 2.823(6) no . .
C14 C19 3.047(6) no . .
C17 C21 3.365(6) no . .
C17 C30 3.148(6) no . .
C18 C21 3.201(6) no . .
C19 C21 3.571(6) no . .
C19 C28 3.161(7) no . .
C21 C29 3.584(7) no . .
C22 C38 3.008(6) no . .
C25 C38 3.195(6) no . .
C27 C47 2.732(6) no . .
Cd1 H9 3.2854 no . 6_655
Cd1 H11 3.2691 no . .
Cd1 H24 3.1577 no . .
Cd1 H35 3.1562 no . 6_655
S1 H12 2.7594 no . .
S1 H19 3.3509 no . 2_644
S1 H21A 2.7449 no . .
S1 H21B 3.4389 no . .
S1 H21C 3.4008 no . .
S1 H30B 3.4540 no . .
S1 H38 3.4655 no . .
S5 H8 2.7339 no . .
S5 H19 3.4762 no . .
S5 H21B 3.3905 no . .
S5 H30A 2.7361 no . .
S5 H30B 3.4034 no . .
S5 H30C 3.4193 no . .
F39 H14 2.8864 no . 2_645
F39 H19 2.9563 no . 2_645
F39 H21A 3.3465 no . 1_556
F40 H21C 2.6867 no . 2_645
F41 H19 2.6869 no . .
F41 H21A 3.3374 no . 4_565
F41 H21C 2.7187 no . 4_565
F43 H14 2.7801 no . 2_645
F43 H19 3.2462 no . 2_645
F43 H21A 3.2285 no . 2_645
F43 H21B 2.8910 no . 2_645
F43 H21C 2.9981 no . 2_645
F43 H38 2.4813 no . .
F44 H21A 3.0180 no . 2_645
F44 H21B 3.5864 no . 2_645
F44 H21C 2.7288 no . 2_645
F45 H19 3.2495 no . .
O33 H15 2.4371 no . .
O33 H30A 2.7054 no . 5_755
O42 H15 2.5253 no . .
O42 H30A 3.5413 no . 5_755
O42 H35 2.8522 no . 6_654
O48 H13 2.4253 no . .
O48 H35 2.8838 no . 6_655
O49 H13 2.4311 no . .
O50 H22 3.5013 no . 5_755
O50 H24 2.3235 no . 1_554
O50 H47 2.5259 no . .
O51 H8 3.2366 no . 2_644
O51 H9 3.1715 no . 2_644
O51 H11 2.6115 no . .
O51 H11 3.3862 no . 5_755
O51 H47 2.5521 no . .
N34 H8 3.2361 no . .
N34 H14 3.2460 no . .
N34 H22 2.8282 no . 4_564
N36 H9 2.7580 no . 6_655
N36 H12 3.2368 no . .
N36 H22 3.2344 no . .
N53 H13 2.6191 no . .
N53 H15 2.6203 no . .
N53 H30A 3.4745 no . 5_755
C3 H21A 3.3540 no . .
C3 H21B 2.8864 no . .
C3 H21C 2.8866 no . .
C3 H30B 2.4514 no . .
C3 H30C 3.4990 no . .
C4 H30B 2.8168 no . .
C4 H38 3.2140 no . .
C6 H13 2.6817 no . .
C6 H35 3.4827 no . 6_655
C6 H47 2.6617 no . .
C7 H11 3.2444 no . .
C7 H24 3.2516 no . .
C7 H38 2.7987 no . .
C7 H47 3.5713 no . 5_755
C8 H11 2.9813 no . 4_565
C8 H12 3.2699 no . 4_565
C8 H14 3.2451 no . .
C9 H11 3.1179 no . 4_565
C9 H11 3.5719 no . 8_545
C9 H22 3.1002 no . 4_564
C9 H24 3.2861 no . 4_564
C9 H35 3.1552 no . .
C9 H47 3.5999 no . 4_565
C10 H21B 3.1489 no . .
C10 H21C 3.1699 no . .
C10 H30B 2.9603 no . .
C10 H30C 3.3642 no . .
C10 H38 2.7775 no . .
C11 H9 3.0042 no . 6_655
C11 H24 3.1423 no . .
C11 H47 3.3418 no . 5_755
C12 H22 3.2215 no . .
C12 H47 3.2802 no . 5_755
C13 H15 3.3077 no . .
C13 H47 3.2679 no . .
C14 H8 3.2455 no . .
C14 H12 2.9531 no . 4_565
C14 H19 2.8695 no . .
C14 H22 3.5977 no . 4_564
C14 H38 3.2437 no . 4_564
C15 H13 3.3100 no . .
C15 H30A 2.9577 no . 5_755
C15 H30B 3.3479 no . 5_755
C15 H47 3.2545 no . .
C16 H9 3.2541 no . .
C16 H11 3.5876 no . 4_565
C16 H12 2.8986 no . 4_565
C16 H19 2.8190 no . .
C16 H35 3.2612 no . .
C17 H19 2.7802 no . .
C17 H21B 2.9658 no . .
C17 H21C 3.3931 no . .
C17 H30B 3.1428 no . .
C17 H30C 3.1431 no . .
C18 H21B 2.4413 no . .
C18 H21C 3.5044 no . .
C18 H30A 3.3471 no . .
C18 H30B 2.8781 no . .
C18 H30C 2.8780 no . .
C19 H14 2.7667 no . .
C19 H21B 2.6734 no . .
C20 H15 2.6573 no . .
C20 H22 3.5966 no . 5_755
C20 H24 3.5689 no . 1_554
C20 H47 2.6615 no . .
C22 H12 3.2233 no . .
C22 H38 2.8125 no . .
C23 H8 2.6871 no . .
C23 H12 3.4111 no . 4_565
C23 H14 2.6614 no . .
C23 H21B 3.1332 no . .
C24 H9 3.5162 no . 6_655
C24 H11 3.1412 no . .
C24 H24 3.3889 no . 5_756
C25 H21C 3.1935 no . 2_645
C25 H38 3.0777 no . .
C26 H21C 3.3606 no . 2_645
C27 H30A 3.5791 no . 5_755
C28 H19 3.0245 no . .
C29 H19 3.2296 no . .
C29 H21B 2.8276 no . .
C30 H15 3.0020 no . 5_755
C35 H9 3.1534 no . .
C35 H12 3.3882 no . 4_565
C35 H22 3.0809 no . 4_564
C35 H38 3.2302 no . 4_564
C37 H12 2.6953 no . .
C37 H22 2.6351 no . .
C37 H30B 3.2388 no . .
C38 H22 2.7209 no . .
C38 H30B 2.7395 no . .
C47 H13 3.2804 no . .
C47 H15 3.2663 no . .
H8 H9 2.3119 no . .
H8 H11 3.0279 no . 4_565
H8 H47 3.5826 no . 4_565
H9 H11 3.2380 no . 4_565
H9 H11 2.9611 no . 8_545
H9 H22 3.4591 no . 4_564
H9 H24 2.9805 no . 4_564
H9 H47 2.7413 no . 4_565
H11 H12 2.3022 no . .
H12 H14 3.2565 no . 2_644
H12 H47 3.5561 no . 5_755
H14 H19 2.3272 no . .
H14 H35 2.3264 no . .
H14 H38 3.2971 no . 4_564
H15 H30A 2.2448 no . 5_755
H15 H30B 2.9762 no . 5_755
H15 H30C 3.4540 no . 5_755
H19 H21B 3.0771 no . .
H21B H30B 3.4164 no . .
H22 H24 2.3013 no . .
H22 H35 3.4259 no . 2_645
H22 H38 2.2599 no . .
H24 H24 3.0478 no . 5_756
H30B H38 3.1345 no . .
H30C H35 3.3450 no . 2_645
H35 H38 3.2621 no . 4_564

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.250  0.250  0.452      2030       300 ' '
   2 -0.250  0.750  0.739      2030       301 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

#==============================================================================
#     End of CIF
#==============================================================================
