# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H80 F6 N14 O24 Si'
_chemical_formula_weight         1883.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R -3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.3641(7)
_cell_length_b                   13.3641(7)
_cell_length_c                   45.517(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7040.2(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2934.0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   SADBAS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10351
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.55
_reflns_number_total             3736
_reflns_number_gt                2030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1467P)²+16.4934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3636
_refine_ls_number_parameters     206
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.3140
_refine_ls_wR_factor_gt          0.2801
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003

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
Si1 Si 0.6667 0.3333 0.3333 0.0319(5) Uani 1 6 d S . .
F1 F 0.6060(3) 0.3928(3) 0.35515(6) 0.0849(10) Uani 1 1 d . . .
O1 O 0.4053(3) 0.5667(3) 0.49458(7) 0.0645(9) Uani 1 1 d . . .
O2 O 0.4318(3) 0.2861(3) 0.60231(7) 0.0732(10) Uani 1 1 d . . .
N1 N 0.3333 0.6667 0.45433(12) 0.0497(13) Uani 1 3 d SD . .
N2 N 0.3836(3) 0.4242(3) 0.61051(8) 0.0620(10) Uani 1 1 d . . .
H2N H 0.3631 0.4570 0.6235 0.074 Uiso 1 1 calc R . .
C6 C 0.3846(4) 0.4546(4) 0.58056(9) 0.0560(10) Uani 1 1 d . . .
C10 C 0.4268(3) 0.3367(3) 0.65185(9) 0.0534(10) Uani 1 1 d . . .
C3 C 0.3944(4) 0.5232(4) 0.52266(9) 0.0534(10) Uani 1 1 d . . .
O3 O 0.5078(4) 0.2318(4) 0.74898(10) 0.0996(13) Uani 1 1 d . . .
C9 C 0.4134(4) 0.3461(3) 0.61955(9) 0.0548(10) Uani 1 1 d . . .
N3 N 0.4569(4) 0.2829(4) 0.74216(10) 0.0815(13) Uani 1 1 d . . .
C7 C 0.4402(4) 0.5703(4) 0.57318(10) 0.0611(12) Uani 1 1 d . . .
H7 H 0.4734 0.6261 0.5878 0.073 Uiso 1 1 calc R . .
C12 C 0.4862(4) 0.2554(4) 0.69046(11) 0.0637(12) Uani 1 1 d . . .
H12 H 0.5191 0.2118 0.6965 0.076 Uiso 1 1 calc R . .
C4 C 0.3350(4) 0.4070(4) 0.52956(10) 0.0612(11) Uani 1 1 d . . .
H4 H 0.2987 0.3519 0.5149 0.073 Uiso 1 1 calc R . .
C8 C 0.4468(4) 0.6035(4) 0.54454(10) 0.0617(11) Uani 1 1 d . . .
H8 H 0.4875 0.6816 0.5398 0.074 Uiso 1 1 calc R . .
C13 C 0.4469(4) 0.3022(4) 0.71078(10) 0.0635(12) Uani 1 1 d . . .
C1 C 0.3631(4) 0.5766(4) 0.44584(9) 0.0614(11) Uani 1 1 d . . .
H1A H 0.4444 0.6130 0.4408 0.074 Uiso 1 1 calc R . .
H1B H 0.3184 0.5345 0.4288 0.074 Uiso 1 1 calc R . .
C5 C 0.3303(4) 0.3739(4) 0.55853(10) 0.0656(12) Uani 1 1 d . . .
H5 H 0.2898 0.2957 0.5633 0.079 Uiso 1 1 calc R . .
C11 C 0.4770(4) 0.2727(4) 0.66114(10) 0.0590(11) Uani 1 1 d . . .
H11 H 0.5046 0.2412 0.6473 0.071 Uiso 1 1 calc R . .
C2 C 0.3370(4) 0.4939(4) 0.47117(10) 0.0642(12) Uani 1 1 d . . .
H2B H 0.2555 0.4547 0.4761 0.077 Uiso 1 1 calc R . .
H2A H 0.3591 0.4368 0.4665 0.077 Uiso 1 1 calc R . .
O4 O 0.4130(5) 0.3170(5) 0.75978(10) 0.1284(19) Uani 1 1 d . . .
C15 C 0.3876(6) 0.3838(5) 0.67298(11) 0.0869(18) Uani 1 1 d . . .
H15 H 0.3545 0.4275 0.6672 0.104 Uiso 1 1 calc R . .
C14 C 0.3973(6) 0.3661(5) 0.70265(12) 0.0925(19) Uani 1 1 d . . .
H14 H 0.3706 0.3973 0.7168 0.111 Uiso 1 1 calc R . .
H1N H 0.3333 0.6667 0.4746(5) 0.025(13) Uiso 1 3 d SD . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F1 1.708(3) 2_655 ?
Si1 F1 1.708(3) 3_665 ?
Si1 F1 1.708(3) . ?
Si1 F1 1.708(3) 18_545 ?
Si1 F1 1.708(3) 17 ?
Si1 F1 1.708(3) 16_655 ?
O1 C3 1.381(5) . ?
O1 C2 1.423(5) . ?
O2 C9 1.231(5) . ?
N1 C1 1.496(5) 3_565 ?
N1 C1 1.496(5) 2_665 ?
N1 C1 1.496(4) . ?
N2 C9 1.354(5) . ?
N2 C6 1.421(5) . ?
C6 C7 1.382(6) . ?
C6 C5 1.383(6) . ?
C10 C15 1.387(6) . ?
C10 C11 1.391(6) . ?
C10 C9 1.494(6) . ?
C3 C8 1.372(6) . ?
C3 C4 1.381(6) . ?
O3 N3 1.220(6) . ?
N3 O4 1.209(6) . ?
N3 C13 1.470(6) . ?
C7 C8 1.366(6) . ?
C12 C13 1.361(7) . ?
C12 C11 1.370(6) . ?
C4 C5 1.383(6) . ?
C13 C14 1.367(7) . ?
C1 C2 1.512(6) . ?
C15 C14 1.388(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 F1 89.60(14) 2_655 3_665 ?
F1 Si1 F1 89.60(14) 2_655 . ?
F1 Si1 F1 89.60(14) 3_665 . ?
F1 Si1 F1 90.40(15) 2_655 18_545 ?
F1 Si1 F1 179.996(1) 3_665 18_545 ?
F1 Si1 F1 90.41(14) . 18_545 ?
F1 Si1 F1 179.996(1) 2_655 17 ?
F1 Si1 F1 90.40(15) 3_665 17 ?
F1 Si1 F1 90.41(15) . 17 ?
F1 Si1 F1 89.59(14) 18_545 17 ?
F1 Si1 F1 90.40(14) 2_655 16_655 ?
F1 Si1 F1 90.40(14) 3_665 16_655 ?
F1 Si1 F1 179.998(1) . 16_655 ?
F1 Si1 F1 89.59(14) 18_545 16_655 ?
F1 Si1 F1 89.59(14) 17 16_655 ?
C3 O1 C2 120.5(3) . . ?
C1 N1 C1 113.6(2) 3_565 2_665 ?
C1 N1 C1 113.6(2) 3_565 . ?
C1 N1 C1 113.6(2) 2_665 . ?
C9 N2 C6 123.2(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 N2 118.4(4) . . ?
C5 C6 N2 123.1(4) . . ?
C15 C10 C11 118.4(4) . . ?
C15 C10 C9 123.8(4) . . ?
C11 C10 C9 117.7(4) . . ?
C8 C3 O1 115.9(4) . . ?
C8 C3 C4 119.7(4) . . ?
O1 C3 C4 124.4(4) . . ?
O2 C9 N2 122.6(4) . . ?
O2 C9 C10 120.1(4) . . ?
N2 C9 C10 117.2(4) . . ?
O4 N3 O3 123.6(5) . . ?
O4 N3 C13 118.3(5) . . ?
O3 N3 C13 118.1(5) . . ?
C8 C7 C6 120.5(4) . . ?
C13 C12 C11 119.8(4) . . ?
C3 C4 C5 119.1(4) . . ?
C7 C8 C3 120.9(4) . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 N3 119.3(5) . . ?
C14 C13 N3 119.2(5) . . ?
N1 C1 C2 109.5(4) . . ?
C4 C5 C6 121.3(4) . . ?
C12 C11 C10 120.7(4) . . ?
O1 C2 C1 103.7(4) . . ?
C10 C15 C14 120.6(4) . . ?
C13 C14 C15 119.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.55
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.069
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.278 8 0 ' '
2 0.000 0.000 0.500 207 18 ' '
3 0.000 0.000 0.721 8 0 ' '
4 0.333 0.667 0.167 208 18 ' '
5 0.333 0.667 0.388 8 0 ' '
6 0.333 0.667 0.945 8 0 ' '
7 0.667 0.333 0.833 208 18 ' '
8 0.667 0.333 0.055 8 0 ' '
9 0.667 0.333 0.612 8 0 ' '
_platon_squeeze_details          
;
;
_vrf_PLAT097_Complex_1a          
;
PROBLEM:Large Reported Max. (Positive) Residual Density 1.41 eA-3
RESPONSE: A consequence of the poor crystal quality.
;
_vrf_DIFMX01_Complex_1a          
;
PROBLEM:The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 1.409
Test value = 1.400
RESPONSE: This is due to presence of unassignable solvent molecules 
in the crystal lattice.
;
_database_code_depnum_ccdc_archive 'CCDC 973073'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H102 F6 N16 O30 Si'
_chemical_formula_weight         2102.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1197(5)
_cell_length_b                   13.1321(6)
_cell_length_c                   15.7929(6)
_cell_angle_alpha                108.655(2)
_cell_angle_beta                 105.033(2)
_cell_angle_gamma                92.632(2)
_cell_volume                     2464.94(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7460
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.17

_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1098.0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   SADBAS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30365
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.78
_reflns_number_total             11455
_reflns_number_gt                9244
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11455
_refine_ls_number_parameters     708
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.830
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002

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
N1 N 0.1639(2) -0.1577(2) 0.18190(17) 0.0488(7) Uani 1 1 d . . .
C1 C 0.1565(3) -0.1733(3) 0.27029(19) 0.0557(9) Uani 1 1 d . . .
H1A H 0.1696 -0.2460 0.2682 0.067 Uiso 1 1 calc R . .
H1B H 0.0853 -0.1649 0.2764 0.067 Uiso 1 1 calc R . .
C2 C 0.2377(3) -0.0905(3) 0.3535(2) 0.0600(9) Uani 1 1 d . . .
H2A H 0.2235 -0.0913 0.4106 0.072 Uiso 1 1 calc R . .
H2B H 0.3086 -0.1097 0.3552 0.072 Uiso 1 1 calc R . .
O1 O 0.23359(17) 0.01628(18) 0.34814(14) 0.0583(6) Uani 1 1 d . . .
C4 C 0.0768(3) 0.0389(3) 0.40696(19) 0.0535(8) Uani 1 1 d . . .
H4 H 0.0730 -0.0301 0.4111 0.064 Uiso 1 1 calc R . .
C8 C 0.1607(3) 0.1780(3) 0.3698(2) 0.0537(9) Uani 1 1 d . . .
H8 H 0.2133 0.2021 0.3482 0.064 Uiso 1 1 calc R . .
C7 C 0.0889(2) 0.2449(3) 0.39549(19) 0.0519(8) Uani 1 1 d . . .
H7 H 0.0933 0.3140 0.3916 0.062 Uiso 1 1 calc R . .
C9 C -0.1123(2) 0.2899(3) 0.5196(2) 0.0530(9) Uani 1 1 d . . .
C3 C 0.1563(2) 0.0760(3) 0.37545(19) 0.0478(8) Uani 1 1 d . . .
C5 C 0.0038(3) 0.1068(3) 0.4319(2) 0.0537(9) Uani 1 1 d . . .
H5 H -0.0500 0.0823 0.4521 0.064 Uiso 1 1 calc R . .
C6 C 0.0094(2) 0.2096(3) 0.42734(19) 0.0485(8) Uani 1 1 d . . .
C10 C -0.1857(2) 0.3737(3) 0.5299(2) 0.0510(8) Uani 1 1 d . . .
C14 C -0.3212(3) 0.4663(3) 0.4634(2) 0.0637(10) Uani 1 1 d . . .
H14 H -0.3662 0.4762 0.4114 0.076 Uiso 1 1 calc R . .
C15 C -0.2523(3) 0.3912(3) 0.4534(2) 0.0607(9) Uani 1 1 d . . .
H15 H -0.2500 0.3509 0.3938 0.073 Uiso 1 1 calc R . .
C13 C -0.3226(3) 0.5268(3) 0.5518(2) 0.0559(9) Uani 1 1 d . . .
C12 C -0.2575(3) 0.5122(3) 0.6300(2) 0.0643(10) Uani 1 1 d . . .
H12 H -0.2593 0.5539 0.6894 0.077 Uiso 1 1 calc R . .
C11 C -0.1900(3) 0.4352(3) 0.6187(2) 0.0624(9) Uani 1 1 d . . .
H11 H -0.1468 0.4239 0.6709 0.075 Uiso 1 1 calc R . .
O2 O -0.09727(17) 0.23465(19) 0.56977(15) 0.0677(7) Uani 1 1 d . . .
O3 O -0.4015(2) 0.6571(3) 0.6400(2) 0.1119(10) Uani 1 1 d . . .
O4 O -0.4508(2) 0.6209(3) 0.4922(2) 0.1049(10) Uani 1 1 d . . .
N2 N -0.0644(2) 0.2807(3) 0.45124(19) 0.0558(8) Uani 1 1 d . . .
N3 N -0.3970(3) 0.6076(3) 0.5619(3) 0.0739(9) Uani 1 1 d . . .
N4 N -0.0769(2) 0.4044(2) 0.2021(2) 0.0594(8) Uani 1 1 d . . .
N5 N -0.2095(2) 0.8882(3) 0.3158(2) 0.0654(8) Uani 1 1 d . . .
N6 N 0.3552(2) 0.2893(3) 0.0087(2) 0.0635(8) Uani 1 1 d . . .
N7 N 0.3822(2) 0.6675(3) -0.1697(2) 0.0680(8) Uani 1 1 d . . .
C24 C -0.0980(2) 0.4646(3) 0.2804(2) 0.0541(9) Uani 1 1 d . . .
C21 C -0.0483(3) 0.2979(3) 0.1826(2) 0.0504(8) Uani 1 1 d . . .
C25 C -0.1270(2) 0.5750(3) 0.2863(2) 0.0492(8) Uani 1 1 d . . .
C28 C -0.1832(2) 0.7785(3) 0.3051(2) 0.0503(8) Uani 1 1 d . . .
C18 C 0.0096(3) 0.0916(3) 0.1399(2) 0.0518(8) Uani 1 1 d . . .
C26 C -0.1700(3) 0.6281(3) 0.3574(2) 0.0568(9) Uani 1 1 d . . .
H26 H -0.1803 0.5944 0.3987 0.068 Uiso 1 1 calc R . .
C20 C -0.1062(3) 0.2151(3) 0.1936(2) 0.0573(9) Uani 1 1 d . . .
H20 H -0.1654 0.2289 0.2154 0.069 Uiso 1 1 calc R . .
C17 C -0.0081(3) -0.0956(3) 0.1277(2) 0.0590(9) Uani 1 1 d . . .
H17A H -0.0782 -0.1162 0.0825 0.071 Uiso 1 1 calc R . .
H17B H -0.0166 -0.0774 0.1898 0.071 Uiso 1 1 calc R . .
C30 C -0.1144(3) 0.6257(3) 0.2242(2) 0.0572(9) Uani 1 1 d . . .
H30 H -0.0866 0.5906 0.1758 0.069 Uiso 1 1 calc R . .
C19 C -0.0775(3) 0.1121(3) 0.1726(2) 0.0551(8) Uani 1 1 d . . .
H19 H -0.1168 0.0569 0.1806 0.066 Uiso 1 1 calc R . .
C27 C -0.1976(3) 0.7302(3) 0.3674(2) 0.0600(9) Uani 1 1 d . . .
H27 H -0.2255 0.7660 0.4155 0.072 Uiso 1 1 calc R . .
C16 C 0.0577(3) -0.1868(3) 0.1095(2) 0.0610(9) Uani 1 1 d . . .
H16A H 0.0201 -0.2518 0.1100 0.073 Uiso 1 1 calc R . .
H16B H 0.0680 -0.2019 0.0482 0.073 Uiso 1 1 calc R . .
C29 C -0.1426(3) 0.7278(3) 0.2336(2) 0.0599(9) Uani 1 1 d . . .
H29 H -0.1342 0.7616 0.1918 0.072 Uiso 1 1 calc R . .
C23 C 0.0674(3) 0.1739(3) 0.1272(2) 0.0562(9) Uani 1 1 d . . .
H23 H 0.1257 0.1597 0.1043 0.067 Uiso 1 1 calc R . .
C22 C 0.0388(3) 0.2758(3) 0.1483(2) 0.0557(9) Uani 1 1 d . . .
H22 H 0.0777 0.3307 0.1396 0.067 Uiso 1 1 calc R . .
O5 O 0.04791(17) -0.00672(19) 0.11951(14) 0.0605(6) Uani 1 1 d . . .
O6 O -0.0956(2) 0.43014(19) 0.34444(16) 0.0802(8) Uani 1 1 d . . .
O7 O -0.2383(2) 0.9369(2) 0.3838(2) 0.0859(8) Uani 1 1 d . . .
O8 O -0.2015(2) 0.9278(2) 0.2569(2) 0.0927(9) Uani 1 1 d . . .
O9 O 0.31838(17) -0.04594(17) 0.14788(13) 0.0603(6) Uani 1 1 d . . .
O10 O 0.4401(2) 0.2209(2) -0.0992(2) 0.0929(9) Uani 1 1 d . . .
O11 O 0.3567(2) 0.7502(2) -0.1228(2) 0.0938(9) Uani 1 1 d . . .
O12 O 0.4057(2) 0.6618(2) -0.24076(19) 0.0987(9) Uani 1 1 d . . .
C40 C 0.3921(2) 0.3951(3) -0.0835(2) 0.0517(8) Uani 1 1 d . . .
C43 C 0.3868(2) 0.5740(3) -0.1391(2) 0.0530(8) Uani 1 1 d . . .
C33 C 0.3307(2) 0.0316(3) 0.1083(2) 0.0521(8) Uani 1 1 d . . .
C37 C 0.3442(3) 0.0935(3) -0.0150(2) 0.0805(12) Uani 1 1 d . . .
H37 H 0.3467 0.0782 -0.0761 0.097 Uiso 1 1 calc R . .
C34 C 0.3384(2) 0.1372(3) 0.1643(2) 0.0570(9) Uani 1 1 d . . .
H34 H 0.3370 0.1525 0.2257 0.068 Uiso 1 1 calc R . .
C31 C 0.2489(3) -0.2139(3) 0.1459(2) 0.0550(8) Uani 1 1 d . . .
H31A H 0.2207 -0.2889 0.1079 0.066 Uiso 1 1 calc R . .
H31B H 0.3082 -0.2132 0.1979 0.066 Uiso 1 1 calc R . .
C35 C 0.3481(2) 0.2204(3) 0.1317(2) 0.0577(9) Uani 1 1 d . . .
H35 H 0.3535 0.2917 0.1711 0.069 Uiso 1 1 calc R . .
C45 C 0.4394(3) 0.4014(3) -0.1514(2) 0.0630(9) Uani 1 1 d . . .
H45 H 0.4738 0.3445 -0.1780 0.076 Uiso 1 1 calc R . .
C36 C 0.3500(2) 0.2000(3) 0.0406(2) 0.0568(9) Uani 1 1 d . . .
C32 C 0.2871(3) -0.1565(3) 0.0882(2) 0.0593(9) Uani 1 1 d . . .
H32A H 0.3470 -0.1872 0.0694 0.071 Uiso 1 1 calc R . .
H32B H 0.2304 -0.1625 0.0327 0.071 Uiso 1 1 calc R . .
C42 C 0.3385(3) 0.5710(3) -0.0722(2) 0.0633(9) Uani 1 1 d . . .
H42 H 0.3049 0.6285 -0.0456 0.076 Uiso 1 1 calc R . .
C41 C 0.3412(3) 0.4807(3) -0.0456(2) 0.0644(10) Uani 1 1 d . . .
H41 H 0.3079 0.4772 -0.0011 0.077 Uiso 1 1 calc R . .
C39 C 0.3981(3) 0.2948(3) -0.0587(2) 0.0602(9) Uani 1 1 d . . .
C44 C 0.4362(3) 0.4904(3) -0.1799(2) 0.0618(9) Uani 1 1 d . . .
H44 H 0.4670 0.4935 -0.2260 0.074 Uiso 1 1 calc R . .
C38 C 0.3349(3) 0.0089(3) 0.0181(2) 0.0747(11) Uani 1 1 d . . .
H38 H 0.3315 -0.0624 -0.0201 0.090 Uiso 1 1 calc R . .
Si1 Si 1.0000 0.5000 0.0000 0.0615(4) Uani 1 2 d S . .
F2 F 0.91464(17) 0.59434(16) 0.00834(13) 0.0838(6) Uani 1 1 d . . .
F1 F 0.91695(15) 0.42334(15) 0.02803(12) 0.0747(6) Uani 1 1 d . . .
F3 F 1.07006(15) 0.56031(16) 0.11569(12) 0.0778(6) Uani 1 1 d . . .
N8 N 0.5510(2) 0.0411(3) 0.3346(2) 0.0774(9) Uani 1 1 d . . .
C46 C 0.6021(4) 0.0969(4) 0.2884(4) 0.1249(18) Uani 1 1 d . . .
H46A H 0.6749 0.1236 0.3248 0.187 Uiso 1 1 calc R . .
H46B H 0.5654 0.1567 0.2815 0.187 Uiso 1 1 calc R . .
H46C H 0.6000 0.0477 0.2279 0.187 Uiso 1 1 calc R . .
C47 C 0.5372(5) 0.1051(4) 0.4234(3) 0.144(2) Uani 1 1 d . . .
H47A H 0.5228 0.0578 0.4557 0.216 Uiso 1 1 calc R . .
H47B H 0.4786 0.1451 0.4130 0.216 Uiso 1 1 calc R . .
H47C H 0.6011 0.1547 0.4605 0.216 Uiso 1 1 calc R . .
C48 C 0.5249(3) -0.0643(4) 0.3006(3) 0.0808(12) Uani 1 1 d . . .
H48 H 0.5385 -0.1008 0.2445 0.097 Uiso 1 1 calc R . .
O13 O 0.4843(2) -0.1193(2) 0.3358(2) 0.1065(10) Uani 1 1 d . . .
O14 O 0.7167(3) 0.5192(3) 0.8488(2) 0.0929(8) Uani 1 1 d D . .
O15 O 0.4072(3) 0.6713(3) 0.3123(2) 0.1113(10) Uani 1 1 d D . .
H1N H 0.1826(19) -0.086(2) 0.1973(16) 0.033(8) Uiso 1 1 d . . .
H6N H 0.327(3) 0.353(3) 0.034(3) 0.100(15) Uiso 1 1 d . . .
H4N H -0.074(2) 0.429(2) 0.1628(18) 0.036(8) Uiso 1 1 d . . .
H2N H -0.076(2) 0.326(2) 0.4265(19) 0.041(9) Uiso 1 1 d . . .
H17O H 0.432(6) 0.671(6) 0.373(2) 0.23(3) Uiso 1 1 d D . .
H16O H 0.450(3) 0.737(2) 0.328(3) 0.109(16) Uiso 1 1 d D . .
H14O H 0.688(4) 0.451(3) 0.801(3) 0.18(3) Uiso 1 1 d D . .
H15O H 0.785(2) 0.497(5) 0.855(4) 0.19(3) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C16 1.497(4) . ?
N1 C31 1.500(4) . ?
N1 C1 1.500(3) . ?
C1 C2 1.516(4) . ?
C2 O1 1.435(4) . ?
O1 C3 1.383(4) . ?
C4 C5 1.384(4) . ?
C4 C3 1.397(4) . ?
C8 C7 1.367(4) . ?
C8 C3 1.369(4) . ?
C7 C6 1.390(4) . ?
C9 O2 1.222(3) . ?
C9 N2 1.361(4) . ?
C9 C10 1.493(4) . ?
C5 C6 1.375(4) . ?
C6 N2 1.413(4) . ?
C10 C15 1.387(4) . ?
C10 C11 1.394(4) . ?
C14 C15 1.368(4) . ?
C14 C13 1.373(4) . ?
C13 C12 1.384(4) . ?
C13 N3 1.474(4) . ?
C12 C11 1.373(5) . ?
O3 N3 1.215(4) . ?
O4 N3 1.212(4) . ?
N4 C24 1.343(4) . ?
N4 C21 1.423(4) . ?
N5 O7 1.224(3) . ?
N5 O8 1.226(3) . ?
N5 C28 1.464(4) . ?
N6 C39 1.347(4) . ?
N6 C36 1.421(4) . ?
N7 O12 1.219(4) . ?
N7 O11 1.219(4) . ?
N7 C43 1.455(4) . ?
C24 O6 1.227(3) . ?
C24 C25 1.496(4) . ?
C21 C20 1.379(4) . ?
C21 C22 1.391(4) . ?
C25 C26 1.389(4) . ?
C25 C30 1.389(4) . ?
C28 C29 1.365(4) . ?
C28 C27 1.375(4) . ?
C18 C19 1.376(4) . ?
C18 O5 1.378(4) . ?
C18 C23 1.387(4) . ?
C26 C27 1.375(4) . ?
C20 C19 1.381(4) . ?
C17 O5 1.410(4) . ?
C17 C16 1.505(4) . ?
C30 C29 1.380(4) . ?
C23 C22 1.367(4) . ?
O9 C33 1.377(3) . ?
O9 C32 1.426(3) . ?
O10 C39 1.221(4) . ?
C40 C41 1.384(4) . ?
C40 C45 1.393(4) . ?
C40 C39 1.488(5) . ?
C43 C44 1.367(4) . ?
C43 C42 1.376(4) . ?
C33 C34 1.368(4) . ?
C33 C38 1.375(4) . ?
C37 C36 1.380(4) . ?
C37 C38 1.384(4) . ?
C34 C35 1.363(4) . ?
C31 C32 1.515(4) . ?
C35 C36 1.384(4) . ?
C45 C44 1.379(4) . ?
C42 C41 1.378(4) . ?
Si1 F1 1.6826(17) 2_765 ?
Si1 F1 1.6826(17) . ?
Si1 F2 1.705(2) . ?
Si1 F2 1.705(2) 2_765 ?
Si1 F3 1.7165(17) . ?
Si1 F3 1.7165(17) 2_765 ?
N8 C48 1.307(5) . ?
N8 C46 1.440(5) . ?
N8 C47 1.448(5) . ?
C48 O13 1.219(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C31 112.7(2) . . ?
C16 N1 C1 111.6(2) . . ?
C31 N1 C1 112.7(2) . . ?
N1 C1 C2 109.8(2) . . ?
O1 C2 C1 110.7(2) . . ?
C3 O1 C2 120.2(2) . . ?
C5 C4 C3 118.8(3) . . ?
C7 C8 C3 121.0(3) . . ?
C8 C7 C6 120.1(3) . . ?
O2 C9 N2 123.4(3) . . ?
O2 C9 C10 121.5(3) . . ?
N2 C9 C10 115.1(3) . . ?
C8 C3 O1 115.7(3) . . ?
C8 C3 C4 119.7(3) . . ?
O1 C3 C4 124.5(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 N2 122.8(3) . . ?
C7 C6 N2 118.1(3) . . ?
C15 C10 C11 118.4(3) . . ?
C15 C10 C9 122.1(3) . . ?
C11 C10 C9 119.5(3) . . ?
C15 C14 C13 118.7(3) . . ?
C14 C15 C10 121.6(3) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 N3 118.3(3) . . ?
C12 C13 N3 120.1(3) . . ?
C11 C12 C13 119.1(3) . . ?
C12 C11 C10 120.6(3) . . ?
C9 N2 C6 127.0(3) . . ?
O4 N3 O3 123.5(4) . . ?
O4 N3 C13 118.6(3) . . ?
O3 N3 C13 117.9(4) . . ?
C24 N4 C21 126.3(3) . . ?
O7 N5 O8 122.7(3) . . ?
O7 N5 C28 118.4(3) . . ?
O8 N5 C28 119.0(3) . . ?
C39 N6 C36 126.3(4) . . ?
O12 N7 O11 121.7(3) . . ?
O12 N7 C43 119.2(4) . . ?
O11 N7 C43 119.1(3) . . ?
O6 C24 N4 121.6(3) . . ?
O6 C24 C25 120.8(3) . . ?
N4 C24 C25 117.6(3) . . ?
C20 C21 C22 119.0(3) . . ?
C20 C21 N4 122.2(3) . . ?
C22 C21 N4 118.7(3) . . ?
C26 C25 C30 118.8(3) . . ?
C26 C25 C24 117.7(3) . . ?
C30 C25 C24 123.5(3) . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 N5 118.3(3) . . ?
C27 C28 N5 119.9(3) . . ?
C19 C18 O5 124.8(3) . . ?
C19 C18 C23 120.0(3) . . ?
O5 C18 C23 115.2(3) . . ?
C27 C26 C25 120.7(3) . . ?
C21 C20 C19 120.9(3) . . ?
O5 C17 C16 106.1(3) . . ?
C29 C30 C25 120.6(3) . . ?
C18 C19 C20 119.6(3) . . ?
C26 C27 C28 119.0(3) . . ?
N1 C16 C17 110.8(2) . . ?
C28 C29 C30 119.0(3) . . ?
C22 C23 C18 120.2(3) . . ?
C23 C22 C21 120.3(3) . . ?
C18 O5 C17 118.8(2) . . ?
C33 O9 C32 118.4(2) . . ?
C41 C40 C45 118.0(3) . . ?
C41 C40 C39 124.9(3) . . ?
C45 C40 C39 117.1(3) . . ?
C44 C43 C42 122.1(3) . . ?
C44 C43 N7 118.9(3) . . ?
C42 C43 N7 118.9(3) . . ?
C34 C33 C38 119.5(3) . . ?
C34 C33 O9 116.1(3) . . ?
C38 C33 O9 124.3(3) . . ?
C36 C37 C38 121.4(3) . . ?
C35 C34 C33 121.1(3) . . ?
N1 C31 C32 109.5(3) . . ?
C34 C35 C36 120.6(3) . . ?
C44 C45 C40 121.1(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 N6 123.6(3) . . ?
C35 C36 N6 118.4(3) . . ?
O9 C32 C31 105.1(2) . . ?
C43 C42 C41 118.3(3) . . ?
C42 C41 C40 121.7(3) . . ?
O10 C39 N6 122.1(3) . . ?
O10 C39 C40 120.4(3) . . ?
N6 C39 C40 117.5(4) . . ?
C43 C44 C45 118.8(3) . . ?
C33 C38 C37 119.2(3) . . ?
F1 Si1 F1 180.00(12) 2_765 . ?
F1 Si1 F2 91.49(9) 2_765 . ?
F1 Si1 F2 88.51(9) . . ?
F1 Si1 F2 88.51(9) 2_765 2_765 ?
F1 Si1 F2 91.49(9) . 2_765 ?
F2 Si1 F2 180.0 . 2_765 ?
F1 Si1 F3 89.59(9) 2_765 . ?
F1 Si1 F3 90.41(9) . . ?
F2 Si1 F3 91.51(9) . . ?
F2 Si1 F3 88.49(9) 2_765 . ?
F1 Si1 F3 90.41(9) 2_765 2_765 ?
F1 Si1 F3 89.59(9) . 2_765 ?
F2 Si1 F3 88.49(10) . 2_765 ?
F2 Si1 F3 91.51(9) 2_765 2_765 ?
F3 Si1 F3 180.00(14) . 2_765 ?
C48 N8 C46 120.9(4) . . ?
C48 N8 C47 121.5(4) . . ?
C46 N8 C47 117.4(4) . . ?
O13 C48 N8 125.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.78
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.055
_vrf_PLAT414_Complex_1b          
;
PROBLEM:Short Intra D-H..H-X H6N .. H41 .. 1.89 Ang
RESPONSE: This is due to problem in assigning hydrogen atoms on 
lattice water molecule.
;
_vrf_PLAT031_Complex_1b          
;
PROBLEM:Refined Extinction Parameter within Range ...... 1.571 Sigma
RESPONSE: This is due to the presence of solvent molecules 
in the crystal lattice.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 973074'
