# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1443008'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'N,N-dimethyl-4-aminoazobenzene '  
;
_chemical_name_common            'methyl yellow'
_chemical_melting_point          'phase transition 353K'
_chemical_formula_moiety         'C14 H15 N3'
_chemical_formula_sum            'C14 H15 N3'
_chemical_formula_weight         225.29

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.2362(2)
_cell_length_b                   16.4475(6)
_cell_length_c                   11.5774(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.457(4)
_cell_angle_gamma                90.00
_cell_volume                     1185.33(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      29.57

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi- and omega-scans of 0.5 deg.'
_diffrn_detector_area_resol_mean 10.3795
_diffrn_reflns_number            10771
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         29.57
_reflns_number_total             2951
_reflns_number_gt                1988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury (Macrae at al., 2006) and POV-RAY (Cason, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0462P)²+0.2135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2951
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0937(3) 0.35505(12) -0.46699(17) 0.0438(5) Uani 1 1 d . . .
H1A H 0.2056 0.3893 -0.4977 0.066 Uiso 1 1 calc R . .
H1B H 0.0263 0.3220 -0.5296 0.066 Uiso 1 1 calc R . .
H1C H 0.1581 0.3193 -0.4067 0.066 Uiso 1 1 calc R . .
N2 N -0.0669(2) 0.40604(8) -0.41832(12) 0.0343(4) Uani 1 1 d . . .
C3 C -0.2836(3) 0.40281(11) -0.47042(17) 0.0414(5) Uani 1 1 d . . .
H3A H -0.3804 0.3814 -0.4141 0.062 Uiso 1 1 calc R . .
H3B H -0.2874 0.3672 -0.5384 0.062 Uiso 1 1 calc R . .
H3C H -0.3297 0.4576 -0.4940 0.062 Uiso 1 1 calc R . .
C4 C -0.0175(2) 0.45386(9) -0.32406(14) 0.0269(3) Uani 1 1 d . . .
C5 C -0.1733(2) 0.50172(9) -0.27379(14) 0.0292(4) Uani 1 1 d . . .
H5 H -0.3171 0.5013 -0.3058 0.035 Uiso 1 1 calc R . .
C6 C -0.1198(2) 0.54934(9) -0.17847(14) 0.0282(4) Uani 1 1 d . . .
H6 H -0.2281 0.5809 -0.1456 0.034 Uiso 1 1 calc R . .
C7 C 0.0895(2) 0.55224(8) -0.12924(13) 0.0245(3) Uani 1 1 d . . .
C8 C 0.2443(2) 0.50340(9) -0.17644(14) 0.0278(4) Uani 1 1 d . . .
H8 H 0.3870 0.5033 -0.1427 0.033 Uiso 1 1 calc R . .
C9 C 0.1932(2) 0.45549(9) -0.27093(14) 0.0293(4) Uani 1 1 d . . .
H9 H 0.3015 0.4226 -0.3015 0.035 Uiso 1 1 calc R . .
N10 N 0.12693(19) 0.60681(7) -0.03649(11) 0.0258(3) Uani 1 1 d . . .
N11 N 0.32293(19) 0.61550(7) -0.00351(11) 0.0259(3) Uani 1 1 d . . .
C12 C 0.3571(2) 0.67270(8) 0.08837(13) 0.0233(3) Uani 1 1 d . . .
C13 C 0.1988(2) 0.69680(9) 0.16096(14) 0.0272(4) Uani 1 1 d . . .
H13 H 0.0581 0.6747 0.1514 0.033 Uiso 1 1 calc R . .
C14 C 0.2479(3) 0.75309(9) 0.24682(14) 0.0307(4) Uani 1 1 d . . .
H14 H 0.1405 0.7695 0.2968 0.037 Uiso 1 1 calc R . .
C15 C 0.4522(2) 0.78583(9) 0.26078(14) 0.0299(4) Uani 1 1 d . . .
H15 H 0.4839 0.8252 0.3193 0.036 Uiso 1 1 calc R . .
C16 C 0.6099(2) 0.76132(9) 0.18973(15) 0.0307(4) Uani 1 1 d . . .
H16 H 0.7502 0.7837 0.1995 0.037 Uiso 1 1 calc R . .
C17 C 0.5636(2) 0.70401(9) 0.10407(14) 0.0285(4) Uani 1 1 d . . .
H17 H 0.6728 0.6862 0.0562 0.034 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0362(9) 0.0520(11) 0.0435(12) -0.0216(9) 0.0047(8) -0.0044(8)
N2 0.0284(7) 0.0408(8) 0.0335(9) -0.0121(6) 0.0013(6) -0.0029(6)
C3 0.0389(10) 0.0452(10) 0.0388(11) -0.0119(8) -0.0075(8) 0.0025(8)
C4 0.0287(8) 0.0255(7) 0.0267(9) 0.0009(6) 0.0034(7) -0.0038(6)
C5 0.0238(7) 0.0297(8) 0.0334(10) -0.0021(7) -0.0034(7) 0.0003(6)
C6 0.0265(8) 0.0242(7) 0.0339(9) -0.0006(7) 0.0018(7) 0.0043(6)
C7 0.0269(8) 0.0220(7) 0.0247(9) 0.0002(6) 0.0023(6) -0.0020(6)
C8 0.0224(7) 0.0298(8) 0.0311(9) -0.0011(7) 0.0007(6) -0.0017(6)
C9 0.0255(8) 0.0289(8) 0.0340(10) -0.0042(7) 0.0055(7) 0.0003(6)
N10 0.0265(6) 0.0250(6) 0.0261(7) 0.0017(5) 0.0015(5) -0.0008(5)
N11 0.0275(7) 0.0246(6) 0.0254(7) 0.0004(5) 0.0006(5) -0.0021(5)
C12 0.0262(7) 0.0217(7) 0.0217(8) 0.0024(6) 0.0003(6) 0.0001(6)
C13 0.0248(7) 0.0285(8) 0.0285(9) 0.0016(7) 0.0022(6) -0.0028(6)
C14 0.0305(8) 0.0336(9) 0.0286(10) -0.0026(7) 0.0071(7) -0.0009(7)
C15 0.0326(8) 0.0308(8) 0.0263(9) -0.0037(7) 0.0012(7) -0.0030(7)
C16 0.0249(8) 0.0351(9) 0.0318(10) -0.0015(7) 0.0004(7) -0.0047(7)
C17 0.0252(8) 0.0320(8) 0.0285(9) -0.0005(7) 0.0040(6) 0.0005(7)

_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
C1 N2 1.446(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C4 1.365(2) . ?
N2 C3 1.448(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.404(2) . ?
C4 C9 1.417(2) . ?
C5 C6 1.378(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(2) . ?
C7 N10 1.4081(19) . ?
C8 C9 1.370(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N10 N11 1.2664(16) . ?
N11 C12 1.4265(19) . ?
C12 C17 1.388(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N2 C1 121.16(13) . . ?
C4 N2 C3 120.95(13) . . ?
C1 N2 C3 117.87(13) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C5 121.74(13) . . ?
N2 C4 C9 121.09(14) . . ?
C5 C4 C9 117.15(14) . . ?
C6 C5 C4 120.71(14) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.52(14) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 118.31(14) . . ?
C8 C7 N10 125.43(13) . . ?
C6 C7 N10 116.24(13) . . ?
C9 C8 C7 120.77(14) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C4 121.49(14) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
N11 N10 C7 114.49(12) . . ?
N10 N11 C12 113.42(12) . . ?
C17 C12 C13 120.08(14) . . ?
C17 C12 N11 115.98(13) . . ?
C13 C12 N11 123.93(13) . . ?
C14 C13 C12 119.43(14) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.55(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.07(15) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.99(14) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 119.84(14) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C4 C5 -178.00(16) . . . . ?
C3 N2 C4 C5 0.0(2) . . . . ?
C1 N2 C4 C9 0.3(2) . . . . ?
C3 N2 C4 C9 178.28(15) . . . . ?
N2 C4 C5 C6 179.81(15) . . . . ?
C9 C4 C5 C6 1.5(2) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C8 -2.1(2) . . . . ?
C5 C6 C7 N10 176.31(14) . . . . ?
C6 C7 C8 C9 1.8(2) . . . . ?
N10 C7 C8 C9 -176.44(14) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?
N2 C4 C9 C8 179.89(15) . . . . ?
C5 C4 C9 C8 -1.7(2) . . . . ?
C8 C7 N10 N11 6.8(2) . . . . ?
C6 C7 N10 N11 -171.49(13) . . . . ?
C7 N10 N11 C12 178.38(12) . . . . ?
N10 N11 C12 C17 -160.53(13) . . . . ?
N10 N11 C12 C13 20.2(2) . . . . ?
C17 C12 C13 C14 1.3(2) . . . . ?
N11 C12 C13 C14 -179.49(14) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C12 1.4(2) . . . . ?
C13 C12 C17 C16 -2.1(2) . . . . ?
N11 C12 C17 C16 178.59(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.886
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1443009'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'N,N-dimethyl-4-aminoazobenzene' 
;
_chemical_name_common            'methyl yellow'
_chemical_melting_point          389
_chemical_formula_moiety         'C14 H15 N3'
_chemical_formula_sum            'C14 H15 N3'
_chemical_formula_weight         225.29

_atom_type_scat_source           C

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

_symmetry_equiv_pos_as_xyz       'x, y, z'

_cell_length_a                   6.021(2)
_cell_length_b                   7.287(3)
_cell_length_c                   27.270(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1196.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2253
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.68

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9848
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 None
;

_diffrn_ambient_temperature      150(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  'Bruker Kappa Apex II Duo diffractometer'
_diffrn_measurement_method       'phi- and omega-scans of 0.5 deg.'
_diffrn_reflns_number            4876
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2253
_reflns_number_gt                1775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex2'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury (Macrae at al., 2006) and POV-RAY (Cason, 2003)
;
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0519P)²+0.1308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2253
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_atom_site_disorder_group        C1

_atom_site_aniso_U_12            C1

_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. 
;

_geom_bond_publ_flag             C1

_geom_angle_publ_flag            N2

_geom_torsion_publ_flag          C3

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.042

