# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1592b
_database_code_depnum_ccdc_archive 'CCDC 1465145'
_audit_update_record             
;
2016-03-12 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C12 H20 B F7 N2 S'
_chemical_formula_moiety         'C12 H20 B F7 N2 S'
_chemical_formula_weight         368.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.926(2)
_cell_length_b                   15.738(5)
_cell_length_c                   13.422(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.404(3)
_cell_angle_gamma                90.0000
_cell_volume                     1646.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4613
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760.00
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.873
_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 7.111
_diffrn_reflns_number            13471
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.784
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_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             3722
_reflns_number_gt                2966
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1189
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3722
_refine_ls_number_parameters     214
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0576P)²+1.0654P] 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          0.001
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.34
_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)
;
B B 0.0013 0.0007
;
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)
;
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
S1 S 1.19230(7) 0.64512(4) 0.67615(4) 0.01545(15) Uani 1 4 d . . .
F1 F 1.1975(2) 0.72265(11) 0.85045(11) 0.0352(4) Uani 1 4 d . . .
F2 F 1.0644(2) 0.60374(13) 0.83740(12) 0.0423(5) Uani 1 4 d . . .
F3 F 1.34040(19) 0.60576(10) 0.85546(12) 0.0313(4) Uani 1 4 d . . .
F4 F 0.5510(2) 0.88848(13) 0.79819(15) 0.0493(5) Uani 1 4 d . . .
F5 F 0.5689(3) 0.74568(13) 0.80741(15) 0.0599(6) Uani 1 4 d . . .
F6 F 0.6331(2) 0.82400(11) 0.95068(11) 0.0345(4) Uani 1 4 d . . .
F7 F 0.8100(2) 0.82686(13) 0.83577(13) 0.0425(5) Uani 1 4 d . . .
N1 N 0.8469(2) 0.67262(12) 0.61381(14) 0.0137(4) Uani 1 4 d . . .
N2 N 0.9981(2) 0.78980(12) 0.63356(13) 0.0127(4) Uani 1 4 d . . .
C1 C 1.0059(3) 0.70445(14) 0.64173(16) 0.0129(4) Uani 1 4 d . . .
C2 C 0.7349(3) 0.73920(14) 0.58718(16) 0.0146(4) Uani 1 4 d . . .
C3 C 0.8290(3) 0.81269(15) 0.60049(16) 0.0144(4) Uani 1 4 d . . .
C4 C 0.5454(3) 0.73164(16) 0.55376(19) 0.0216(5) Uani 1 4 d . . .
C5 C 0.7625(3) 0.90151(15) 0.58991(18) 0.0188(5) Uani 1 4 d . . .
C6 C 0.8066(3) 0.57964(14) 0.61192(18) 0.0171(5) Uani 1 4 d . . .
C7 C 0.7648(3) 0.54720(17) 0.50354(19) 0.0257(6) Uani 1 4 d . . .
C8 C 0.6690(3) 0.55976(16) 0.6742(2) 0.0247(5) Uani 1 4 d . . .
C9 C 1.1516(3) 0.84671(14) 0.65435(17) 0.0152(4) Uani 1 4 d . . .
C10 C 1.1864(3) 0.88563(15) 0.55607(19) 0.0206(5) Uani 1 4 d . . .
C11 C 1.1343(3) 0.91155(16) 0.7359(2) 0.0248(5) Uani 1 4 d . . .
C12 C 1.1977(3) 0.64547(17) 0.81143(18) 0.0228(5) Uani 1 4 d . . .
B1 B 0.6414(4) 0.82037(19) 0.8483(2) 0.0216(6) Uani 1 4 d . . .
H4A H 0.49073 0.72432 0.61313 0.0259 Uiso 1 4 calc R . .
H4B H 0.51973 0.68238 0.50891 0.0259 Uiso 1 4 calc R . .
H4C H 0.50119 0.78327 0.51728 0.0259 Uiso 1 4 calc R . .
H5A H 0.6525 0.90244 0.54282 0.0226 Uiso 1 4 calc R . .
H5B H 0.84497 0.93781 0.56375 0.0226 Uiso 1 4 calc R . .
H5C H 0.74623 0.92261 0.65622 0.0226 Uiso 1 4 calc R . .
H6 H 0.91343 0.54981 0.64523 0.0206 Uiso 1 4 calc R . .
H7A H 0.8535 0.56616 0.46628 0.0309 Uiso 1 4 calc R . .
H7B H 0.65318 0.56957 0.47066 0.0309 Uiso 1 4 calc R . .
H7C H 0.76076 0.48497 0.50383 0.0309 Uiso 1 4 calc R . .
H8A H 0.66428 0.49826 0.68477 0.0296 Uiso 1 4 calc R . .
H8B H 0.55756 0.57969 0.63793 0.0296 Uiso 1 4 calc R . .
H8C H 0.69665 0.58851 0.73984 0.0296 Uiso 1 4 calc R . .
H9 H 1.25243 0.81007 0.68173 0.0182 Uiso 1 4 calc R . .
H10A H 1.19175 0.84046 0.50648 0.0247 Uiso 1 4 calc R . .
H10B H 1.29581 0.91622 0.56928 0.0247 Uiso 1 4 calc R . .
H10C H 1.09383 0.92522 0.52926 0.0247 Uiso 1 4 calc R . .
H11A H 1.24606 0.93797 0.7604 0.0298 Uiso 1 4 calc R . .
H11B H 1.09423 0.88314 0.79223 0.0298 Uiso 1 4 calc R . .
H11C H 1.05154 0.95534 0.70746 0.0298 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_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
S1 C1 1.738(2) yes . .
S1 C12 1.808(3) yes . .
F1 C12 1.323(3) yes . .
F2 C12 1.342(3) yes . .
F3 C12 1.333(3) yes . .
F4 B1 1.393(3) yes . .
F5 B1 1.378(4) yes . .
F6 B1 1.389(3) yes . .
F7 B1 1.380(3) yes . .
N1 C1 1.345(3) yes . .
N1 C2 1.378(3) yes . .
N1 C6 1.497(3) yes . .
N2 C1 1.348(3) yes . .
N2 C3 1.382(3) yes . .
N2 C9 1.496(3) yes . .
C2 C3 1.370(3) yes . .
C2 C4 1.493(3) yes . .
C3 C5 1.492(3) yes . .
C6 C7 1.521(3) yes . .
C6 C8 1.521(4) yes . .
C9 C10 1.524(4) yes . .
C9 C11 1.520(4) yes . .
C4 H4A 0.980 no . .
C4 H4B 0.980 no . .
C4 H4C 0.980 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6 1.000 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9 1.000 no . .
C10 H10A 0.980 no . .
C10 H10B 0.980 no . .
C10 H10C 0.980 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 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
C1 S1 C12 97.48(11) yes . . .
C1 N1 C2 108.45(18) yes . . .
C1 N1 C6 123.69(18) yes . . .
C2 N1 C6 127.85(18) yes . . .
C1 N2 C3 108.29(18) yes . . .
C1 N2 C9 123.87(18) yes . . .
C3 N2 C9 127.82(19) yes . . .
S1 C1 N1 125.64(17) yes . . .
S1 C1 N2 125.55(17) yes . . .
N1 C1 N2 108.73(18) yes . . .
N1 C2 C3 107.33(19) yes . . .
N1 C2 C4 125.7(2) yes . . .
C3 C2 C4 126.9(2) yes . . .
N2 C3 C2 107.2(2) yes . . .
N2 C3 C5 125.5(2) yes . . .
C2 C3 C5 127.2(2) yes . . .
N1 C6 C7 110.70(19) yes . . .
N1 C6 C8 111.3(2) yes . . .
C7 C6 C8 113.7(2) yes . . .
N2 C9 C10 110.32(17) yes . . .
N2 C9 C11 111.1(2) yes . . .
C10 C9 C11 114.0(2) yes . . .
S1 C12 F1 113.51(18) yes . . .
S1 C12 F2 112.46(16) yes . . .
S1 C12 F3 107.95(18) yes . . .
F1 C12 F2 106.8(2) yes . . .
F1 C12 F3 108.47(19) yes . . .
F2 C12 F3 107.4(2) yes . . .
F4 B1 F5 108.8(2) yes . . .
F4 B1 F6 109.5(2) yes . . .
F4 B1 F7 108.0(2) yes . . .
F5 B1 F6 109.8(2) yes . . .
F5 B1 F7 111.0(2) yes . . .
F6 B1 F7 109.7(2) yes . . .
C2 C4 H4A 109.474 no . . .
C2 C4 H4B 109.473 no . . .
C2 C4 H4C 109.470 no . . .
H4A C4 H4B 109.479 no . . .
H4A C4 H4C 109.467 no . . .
H4B C4 H4C 109.465 no . . .
C3 C5 H5A 109.462 no . . .
C3 C5 H5B 109.471 no . . .
C3 C5 H5C 109.463 no . . .
H5A C5 H5B 109.484 no . . .
H5A C5 H5C 109.467 no . . .
H5B C5 H5C 109.480 no . . .
N1 C6 H6 106.908 no . . .
C7 C6 H6 106.907 no . . .
C8 C6 H6 106.908 no . . .
C6 C7 H7A 109.471 no . . .
C6 C7 H7B 109.472 no . . .
C6 C7 H7C 109.474 no . . .
H7A C7 H7B 109.469 no . . .
H7A C7 H7C 109.470 no . . .
H7B C7 H7C 109.472 no . . .
C6 C8 H8A 109.465 no . . .
C6 C8 H8B 109.476 no . . .
C6 C8 H8C 109.469 no . . .
H8A C8 H8B 109.470 no . . .
H8A C8 H8C 109.472 no . . .
H8B C8 H8C 109.476 no . . .
N2 C9 H9 107.002 no . . .
C10 C9 H9 107.012 no . . .
C11 C9 H9 107.010 no . . .
C9 C10 H10A 109.464 no . . .
C9 C10 H10B 109.469 no . . .
C9 C10 H10C 109.466 no . . .
H10A C10 H10B 109.475 no . . .
H10A C10 H10C 109.475 no . . .
H10B C10 H10C 109.478 no . . .
C9 C11 H11A 109.471 no . . .
C9 C11 H11B 109.471 no . . .
C9 C11 H11C 109.470 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.470 no . . .
H11B C11 H11C 109.477 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
C1 S1 C12 F1 -56.48(17) no . . . .
C1 S1 C12 F2 64.89(18) no . . . .
C1 S1 C12 F3 -176.75(15) no . . . .
C12 S1 C1 N1 -93.99(19) no . . . .
C12 S1 C1 N2 89.66(19) no . . . .
C1 N1 C2 C3 -0.6(2) no . . . .
C1 N1 C2 C4 -178.61(18) no . . . .
C2 N1 C1 S1 -176.85(17) no . . . .
C2 N1 C1 N2 0.0(2) no . . . .
C1 N1 C6 C7 -106.9(2) no . . . .
C1 N1 C6 C8 125.6(2) no . . . .
C6 N1 C1 S1 2.3(3) no . . . .
C6 N1 C1 N2 179.11(18) no . . . .
C2 N1 C6 C7 72.0(3) no . . . .
C2 N1 C6 C8 -55.5(3) no . . . .
C6 N1 C2 C3 -179.67(19) no . . . .
C6 N1 C2 C4 2.3(3) no . . . .
C1 N2 C3 C2 -1.0(2) no . . . .
C1 N2 C3 C5 174.54(18) no . . . .
C3 N2 C1 S1 177.47(17) no . . . .
C3 N2 C1 N1 0.6(2) no . . . .
C1 N2 C9 C10 109.9(2) no . . . .
C1 N2 C9 C11 -122.7(2) no . . . .
C9 N2 C1 S1 -0.6(3) no . . . .
C9 N2 C1 N1 -177.48(17) no . . . .
C3 N2 C9 C10 -67.9(3) no . . . .
C3 N2 C9 C11 59.6(3) no . . . .
C9 N2 C3 C2 177.01(18) no . . . .
C9 N2 C3 C5 -7.5(3) no . . . .
N1 C2 C3 N2 1.0(2) no . . . .
N1 C2 C3 C5 -174.45(18) no . . . .
C4 C2 C3 N2 178.9(2) no . . . .
C4 C2 C3 C5 3.5(4) 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
S1 C6 3.193(2) no . .
S1 C9 3.197(2) no . .
F1 N2 3.229(2) no . .
F1 C1 2.949(3) no . .
F1 C9 3.244(3) no . .
F1 C11 3.343(3) no . .
F2 N1 3.359(2) no . .
F2 C1 3.031(3) no . .
F2 C6 3.353(3) no . .
F2 C8 3.553(3) no . .
N1 C12 3.505(3) no . .
N2 C12 3.464(3) no . .
C1 C7 3.455(3) no . .
C1 C8 3.595(4) no . .
C1 C10 3.477(3) no . .
C1 C11 3.576(3) no . .
C2 C7 3.247(4) no . .
C2 C8 3.135(4) no . .
C3 C10 3.210(4) no . .
C3 C11 3.161(3) no . .
C4 C5 3.169(3) no . .
C4 C6 3.168(3) no . .
C4 C7 3.511(4) no . .
C4 C8 3.212(4) no . .
C5 C9 3.169(3) no . .
C5 C10 3.480(4) no . .
C5 C11 3.235(3) no . .
S1 F5 3.553(2) no . 1_655
S1 F6 3.0169(18) no . 4_564
F1 F5 3.122(3) no . 1_655
F1 F7 3.456(3) no . .
F1 C2 3.194(3) no . 4_565
F1 C3 3.376(3) no . 4_565
F1 C4 3.257(3) no . 4_565
F2 C5 3.469(3) no . 4_565
F3 F5 2.995(3) no . 1_655
F3 C3 3.547(3) no . 4_565
F3 C5 3.316(3) no . 4_565
F3 C10 3.481(3) no . 4_565
F3 C11 3.313(3) no . 2_746
F4 C5 3.516(3) no . .
F4 C6 3.360(3) no . 2_656
F4 C8 3.469(3) no . 2_656
F4 C9 3.460(3) no . 1_455
F4 C11 3.277(3) no . 1_455
F5 S1 3.553(2) no . 1_455
F5 F1 3.122(3) no . 1_455
F5 F3 2.995(3) no . 1_455
F5 C2 3.447(3) no . .
F5 C4 3.383(3) no . .
F5 C8 3.592(3) no . .
F5 C12 3.347(4) no . 1_455
F6 S1 3.0169(18) no . 4_465
F6 N1 3.426(3) no . 4_465
F6 N2 3.365(3) no . 4_465
F6 C1 2.954(3) no . 4_465
F6 C4 3.424(3) no . 4_565
F6 C10 3.584(3) no . 4_465
F7 F1 3.456(3) no . .
F7 N2 3.375(3) no . .
F7 C2 3.560(3) no . .
F7 C3 3.196(3) no . .
F7 C4 3.304(3) no . 4_565
F7 C5 3.459(3) no . .
F7 C11 3.381(3) no . .
N1 F6 3.426(3) no . 4_564
N2 F6 3.365(3) no . 4_564
N2 F7 3.375(3) no . .
C1 F6 2.954(3) no . 4_564
C2 F1 3.194(3) no . 4_464
C2 F5 3.447(3) no . .
C2 F7 3.560(3) no . .
C3 F1 3.376(3) no . 4_464
C3 F3 3.547(3) no . 4_464
C3 F7 3.196(3) no . .
C4 F1 3.257(3) no . 4_464
C4 F5 3.383(3) no . .
C4 F6 3.424(3) no . 4_464
C4 F7 3.304(3) no . 4_464
C5 F2 3.469(3) no . 4_464
C5 F3 3.316(3) no . 4_464
C5 F4 3.516(3) no . .
C5 F7 3.459(3) no . .
C6 F4 3.360(3) no . 2_646
C8 F4 3.469(3) no . 2_646
C8 F5 3.592(3) no . .
C9 F4 3.460(3) no . 1_655
C10 F3 3.481(3) no . 4_464
C10 F6 3.584(3) no . 4_564
C11 F3 3.313(3) no . 2_756
C11 F4 3.277(3) no . 1_655
C11 F7 3.381(3) no . .
C12 F5 3.347(4) no . 1_655
S1 H6 2.6413 no . .
S1 H9 2.6380 no . .
F1 H9 2.7509 no . .
F1 H11B 2.7256 no . .
F2 H6 2.7732 no . .
F2 H8C 2.9819 no . .
N1 H4A 2.9361 no . .
N1 H4B 2.7222 no . .
N1 H4C 3.3069 no . .
N1 H7A 2.6016 no . .
N1 H7B 2.7592 no . .
N1 H7C 3.3170 no . .
N1 H8A 3.3210 no . .
N1 H8B 2.7875 no . .
N1 H8C 2.5998 no . .
N2 H5A 3.3051 no . .
N2 H5B 2.7140 no . .
N2 H5C 2.9437 no . .
N2 H10A 2.6167 no . .
N2 H10B 3.3177 no . .
N2 H10C 2.7316 no . .
N2 H11A 3.3152 no . .
N2 H11B 2.5861 no . .
N2 H11C 2.7927 no . .
C1 H6 2.5446 no . .
C1 H7A 3.2733 no . .
C1 H8C 3.4984 no . .
C1 H9 2.5475 no . .
C1 H10A 3.3184 no . .
C1 H11B 3.4595 no . .
C2 H5A 2.6908 no . .
C2 H5B 3.2757 no . .
C2 H5C 3.0280 no . .
C2 H6 3.3311 no . .
C2 H7A 3.3890 no . .
C2 H7B 3.1026 no . .
C2 H8B 3.0143 no . .
C2 H8C 3.1841 no . .
C3 H4A 3.0519 no . .
C3 H4B 3.2613 no . .
C3 H4C 2.6764 no . .
C3 H9 3.3368 no . .
C3 H10A 3.3707 no . .
C3 H10C 3.0303 no . .
C3 H11B 3.2123 no . .
C3 H11C 3.0494 no . .
C4 H5A 2.8308 no . .
C4 H5C 3.5592 no . .
C4 H7B 2.9706 no . .
C4 H8B 2.6391 no . .
C4 H8C 3.4159 no . .
C5 H4A 3.5714 no . .
C5 H4C 2.8236 no . .
C5 H10C 2.9106 no . .
C5 H11B 3.4341 no . .
C5 H11C 2.6741 no . .
C6 H4A 3.3866 no . .
C6 H4B 2.9260 no . .
C7 H4B 2.8905 no . .
C7 H8A 2.8009 no . .
C7 H8B 2.6988 no . .
C7 H8C 3.3753 no . .
C8 H4A 2.9929 no . .
C8 H4B 3.0159 no . .
C8 H7A 3.3772 no . .
C8 H7B 2.7158 no . .
C8 H7C 2.7821 no . .
C9 H5B 2.8938 no . .
C9 H5C 3.4322 no . .
C10 H5B 2.8473 no . .
C10 H11A 2.8205 no . .
C10 H11B 3.3790 no . .
C10 H11C 2.6941 no . .
C11 H5B 2.9754 no . .
C11 H5C 3.0736 no . .
C11 H10A 3.3827 no . .
C11 H10B 2.7705 no . .
C11 H10C 2.7416 no . .
C12 H6 3.2412 no . .
C12 H9 3.1940 no . .
H4A H5A 3.2909 no . .
H4A H7B 3.4836 no . .
H4A H8B 2.3471 no . .
H4A H8C 3.0203 no . .
H4B H7A 3.3493 no . .
H4B H7B 2.1750 no . .
H4B H8B 2.3480 no . .
H4B H8C 3.4909 no . .
H4C H5A 2.2192 no . .
H4C H5C 3.2788 no . .
H4C H8B 3.5813 no . .
H5A H10C 3.5535 no . .
H5B H10A 3.3550 no . .
H5B H10B 3.5769 no . .
H5B H10C 2.1152 no . .
H5B H11B 3.4438 no . .
H5B H11C 2.3101 no . .
H5C H10C 3.4916 no . .
H5C H11B 3.0835 no . .
H5C H11C 2.4481 no . .
H6 H7A 2.3767 no . .
H6 H7B 2.8453 no . .
H6 H7C 2.2974 no . .
H6 H8A 2.2843 no . .
H6 H8B 2.8437 no . .
H6 H8C 2.3924 no . .
H7A H8B 3.5787 no . .
H7B H8A 3.0716 no . .
H7B H8B 2.5010 no . .
H7B H8C 3.5793 no . .
H7C H8A 2.6828 no . .
H7C H8B 3.0171 no . .
H9 H10A 2.3631 no . .
H9 H10B 2.3183 no . .
H9 H10C 2.8501 no . .
H9 H11A 2.2778 no . .
H9 H11B 2.4013 no . .
H9 H11C 2.8426 no . .
H10A H11C 3.5865 no . .
H10B H11A 2.6867 no . .
H10B H11C 2.9773 no . .
H10C H11A 3.1255 no . .
H10C H11B 3.5906 no . .
H10C H11C 2.5194 no . .
S1 H4A 2.9303 no . 1_655
S1 H7C 3.2389 no . 3_766
S1 H8B 3.2002 no . 1_655
S1 H11A 3.3826 no . 2_746
F1 H4B 3.1343 no . 4_565
F1 H4C 2.9497 no . 4_565
F1 H5A 3.3169 no . 4_565
F2 H4C 3.1112 no . 4_565
F2 H5A 2.7209 no . 4_565
F2 H5B 3.4873 no . 4_565
F2 H10B 3.3172 no . 2_746
F2 H11A 3.3907 no . 2_746
F3 H5A 3.1482 no . 4_565
F3 H5B 2.8724 no . 4_565
F3 H8C 3.4695 no . 1_655
F3 H10A 3.2468 no . 4_565
F3 H10B 3.3879 no . 2_746
F3 H10C 3.2323 no . 2_746
F3 H10C 2.8323 no . 4_565
F3 H11A 3.0783 no . 2_746
F3 H11C 2.7041 no . 2_746
F4 H4A 3.5558 no . .
F4 H5C 2.7167 no . .
F4 H6 2.6506 no . 2_656
F4 H7A 3.0535 no . 4_465
F4 H7C 3.1878 no . 2_656
F4 H8A 2.8187 no . 2_656
F4 H9 2.8686 no . 1_455
F4 H10B 3.3876 no . 1_455
F4 H11A 2.5022 no . 1_455
F5 H4A 2.5910 no . .
F5 H8B 3.4544 no . .
F5 H8C 2.8804 no . .
F5 H9 2.9390 no . 1_455
F5 H10A 2.9975 no . 4_465
F6 H4A 3.3371 no . 4_565
F6 H4B 3.0246 no . 4_565
F6 H4C 3.3497 no . 4_565
F6 H7A 2.8477 no . 4_465
F6 H7C 2.7043 no . 2_656
F6 H10A 2.7112 no . 4_465
F7 H4B 2.6058 no . 4_565
F7 H4C 3.1469 no . 4_565
F7 H5C 2.8096 no . .
F7 H7B 3.3994 no . 4_565
F7 H7C 3.4025 no . 2_656
F7 H8A 2.7229 no . 2_656
F7 H11B 2.5841 no . .
F7 H11C 3.4513 no . .
C4 H9 3.3622 no . 1_455
C4 H10A 3.2479 no . 1_455
C4 H10B 3.5416 no . 1_455
C5 H8A 3.3418 no . 2_656
C5 H10B 3.5568 no . 3_776
C5 H10C 3.4568 no . 3_776
C7 H7A 3.4723 no . 3_766
C7 H8B 3.5170 no . 3_666
C7 H11A 3.2483 no . 4_464
C7 H11B 3.1127 no . 4_464
C8 H5C 3.1211 no . 2_646
C8 H7B 3.5567 no . 3_666
C8 H11B 3.5531 no . 2_646
C8 H11C 3.0472 no . 2_646
C9 H4A 3.4319 no . 1_655
C10 H4A 3.4906 no . 1_655
C10 H4C 3.0923 no . 1_655
C10 H5B 3.1977 no . 3_776
C11 H7A 3.2812 no . 4_565
C11 H7B 3.1422 no . 4_565
C11 H8A 3.0837 no . 2_656
C12 H4C 3.5879 no . 4_565
C12 H5A 3.2779 no . 4_565
C12 H11A 3.4565 no . 2_746
B1 H4A 3.5089 no . .
B1 H4B 3.3624 no . 4_565
B1 H5C 3.2709 no . .
B1 H7A 3.4943 no . 4_465
B1 H7C 3.2704 no . 2_656
B1 H8A 3.2639 no . 2_656
B1 H9 3.4699 no . 1_455
B1 H10A 3.2815 no . 4_465
H4A S1 2.9303 no . 1_455
H4A F4 3.5558 no . .
H4A F5 2.5910 no . .
H4A F6 3.3371 no . 4_464
H4A C9 3.4319 no . 1_455
H4A C10 3.4906 no . 1_455
H4A B1 3.5089 no . .
H4A H9 2.6200 no . 1_455
H4A H10A 3.1274 no . 1_455
H4A H10B 3.3950 no . 1_455
H4B F1 3.1343 no . 4_464
H4B F6 3.0246 no . 4_464
H4B F7 2.6058 no . 4_464
H4B B1 3.3624 no . 4_464
H4B H7C 3.4309 no . 3_666
H4B H10A 3.5941 no . 1_455
H4B H11B 3.2389 no . 4_464
H4C F1 2.9497 no . 4_464
H4C F2 3.1112 no . 4_464
H4C F6 3.3497 no . 4_464
H4C F7 3.1469 no . 4_464
H4C C10 3.0923 no . 1_455
H4C C12 3.5879 no . 4_464
H4C H9 3.2418 no . 1_455
H4C H10A 2.5919 no . 1_455
H4C H10B 2.8152 no . 1_455
H5A F1 3.3169 no . 4_464
H5A F2 2.7209 no . 4_464
H5A F3 3.1482 no . 4_464
H5A C12 3.2779 no . 4_464
H5A H10B 2.9203 no . 1_455
H5A H10B 3.2862 no . 3_776
H5B F2 3.4873 no . 4_464
H5B F3 2.8724 no . 4_464
H5B C10 3.1977 no . 3_776
H5B H8A 3.5204 no . 2_656
H5B H10B 2.9985 no . 3_776
H5B H10C 2.5805 no . 3_776
H5C F4 2.7167 no . .
H5C F7 2.8096 no . .
H5C C8 3.1211 no . 2_656
H5C B1 3.2709 no . .
H5C H8A 2.4349 no . 2_656
H5C H8C 2.9564 no . 2_656
H5C H10B 3.5514 no . 1_455
H6 F4 2.6506 no . 2_646
H6 H7A 3.1595 no . 3_766
H6 H7C 3.5829 no . 3_766
H6 H11A 3.2790 no . 2_746
H7A F4 3.0535 no . 4_564
H7A F6 2.8477 no . 4_564
H7A C7 3.4723 no . 3_766
H7A C11 3.2812 no . 4_464
H7A B1 3.4943 no . 4_564
H7A H6 3.1595 no . 3_766
H7A H7A 3.1289 no . 3_766
H7A H7C 3.1166 no . 3_766
H7A H11A 2.7414 no . 4_464
H7A H11B 2.9297 no . 4_464
H7B F7 3.3994 no . 4_464
H7B C8 3.5567 no . 3_666
H7B C11 3.1422 no . 4_464
H7B H7B 3.4644 no . 3_666
H7B H7C 3.4676 no . 3_666
H7B H8A 3.1507 no . 3_666
H7B H8B 3.0908 no . 3_666
H7B H11A 3.0448 no . 4_464
H7B H11B 2.4705 no . 4_464
H7B H11C 3.5007 no . 4_464
H7C S1 3.2389 no . 3_766
H7C F4 3.1878 no . 2_646
H7C F6 2.7043 no . 2_646
H7C F7 3.4025 no . 2_646
H7C B1 3.2704 no . 2_646
H7C H4B 3.4309 no . 3_666
H7C H6 3.5829 no . 3_766
H7C H7A 3.1166 no . 3_766
H7C H7B 3.4676 no . 3_666
H7C H8B 3.0475 no . 3_666
H7C H11A 3.4673 no . 4_464
H7C H11B 3.5725 no . 4_464
H8A F4 2.8187 no . 2_646
H8A F7 2.7229 no . 2_646
H8A C5 3.3418 no . 2_646
H8A C11 3.0837 no . 2_646
H8A B1 3.2639 no . 2_646
H8A H5B 3.5204 no . 2_646
H8A H5C 2.4349 no . 2_646
H8A H7B 3.1507 no . 3_666
H8A H11A 3.5895 no . 2_646
H8A H11B 2.7936 no . 2_646
H8A H11C 2.5236 no . 2_646
H8B S1 3.2002 no . 1_455
H8B F5 3.4544 no . .
H8B C7 3.5170 no . 3_666
H8B H7B 3.0908 no . 3_666
H8B H7C 3.0475 no . 3_666
H8B H11B 3.5074 no . 2_646
H8B H11C 3.0874 no . 2_646
H8C F3 3.4695 no . 1_455
H8C F5 2.8804 no . .
H8C H5C 2.9564 no . 2_646
H8C H11C 3.0439 no . 2_646
H9 F4 2.8686 no . 1_655
H9 F5 2.9390 no . 1_655
H9 C4 3.3622 no . 1_655
H9 B1 3.4699 no . 1_655
H9 H4A 2.6200 no . 1_655
H9 H4C 3.2418 no . 1_655
H10A F3 3.2468 no . 4_464
H10A F5 2.9975 no . 4_564
H10A F6 2.7112 no . 4_564
H10A C4 3.2479 no . 1_655
H10A B1 3.2815 no . 4_564
H10A H4A 3.1274 no . 1_655
H10A H4B 3.5941 no . 1_655
H10A H4C 2.5919 no . 1_655
H10B F2 3.3172 no . 2_756
H10B F3 3.3879 no . 2_756
H10B F4 3.3876 no . 1_655
H10B C4 3.5416 no . 1_655
H10B C5 3.5568 no . 3_776
H10B H4A 3.3950 no . 1_655
H10B H4C 2.8152 no . 1_655
H10B H5A 2.9203 no . 1_655
H10B H5A 3.2862 no . 3_776
H10B H5B 2.9985 no . 3_776
H10B H5C 3.5514 no . 1_655
H10C F3 3.2323 no . 2_756
H10C F3 2.8323 no . 4_464
H10C C5 3.4568 no . 3_776
H10C H5B 2.5805 no . 3_776
H10C H10C 2.8191 no . 3_776
H11A S1 3.3826 no . 2_756
H11A F2 3.3907 no . 2_756
H11A F3 3.0783 no . 2_756
H11A F4 2.5022 no . 1_655
H11A C7 3.2483 no . 4_565
H11A C12 3.4565 no . 2_756
H11A H6 3.2790 no . 2_756
H11A H7A 2.7414 no . 4_565
H11A H7B 3.0448 no . 4_565
H11A H7C 3.4673 no . 4_565
H11A H8A 3.5895 no . 2_656
H11B F7 2.5841 no . .
H11B C7 3.1127 no . 4_565
H11B C8 3.5531 no . 2_656
H11B H4B 3.2389 no . 4_565
H11B H7A 2.9297 no . 4_565
H11B H7B 2.4705 no . 4_565
H11B H7C 3.5725 no . 4_565
H11B H8A 2.7936 no . 2_656
H11B H8B 3.5074 no . 2_656
H11C F3 2.7041 no . 2_756
H11C F7 3.4513 no . .
H11C C8 3.0472 no . 2_656
H11C H7B 3.5007 no . 4_565
H11C H8A 2.5236 no . 2_656
H11C H8B 3.0874 no . 2_656
H11C H8C 3.0439 no . 2_656

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

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



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