# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cvert9-a
_database_code_depnum_ccdc_archive 'CCDC 1907210'
loop_
_audit_author_name
_audit_author_address
'Francois Michaud'
;Universite de Brest
France
;
_audit_update_record             
;
2019-04-01 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;

_audit_creation_date             2017-09-20T11:45:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
3-(bis(pyridin-2-ylmethyl)amino)-4-ethoxycyclobut-3-ene-1,2-dione
_chemical_formula_moiety         'C18 H17 N3 O3'
_chemical_formula_sum            'C18 H17 N3 O3'
_chemical_formula_weight         323.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P2yn
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7368(6)
_cell_length_b                   10.5661(6)
_cell_length_c                   14.2037(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.133(5)
_cell_angle_gamma                90
_cell_volume                     1610.24(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2218
_cell_measurement_theta_min      3.753
_cell_measurement_theta_max      26.603

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'spindle-shaped needle, axis [0 1 0]'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.035
-1 0 -1 0.015
-1 0 1 0.03
1 0 -1 0.03
0 -1 0 0.17
-5 1 5 0.04
5 1 -5 0.04
10 1 -10 0.03
-10 1 10 0.03
-1 0 0 0.015
-5 1 0 0.03
-10 1 0 0.015
1 0 0 0.035
0 -2 1 0.16

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.997

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      -0.0330944
_diffrn_orient_matrix_ub_12      0.0013216
_diffrn_orient_matrix_ub_13      -0.044157
_diffrn_orient_matrix_ub_21      0.0558552
_diffrn_orient_matrix_ub_22      -0.0138372
_diffrn_orient_matrix_ub_23      -0.0230434
_diffrn_orient_matrix_ub_31      -0.0124373
_diffrn_orient_matrix_ub_32      -0.0656913
_diffrn_orient_matrix_ub_33      0.0039571
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_number            10126
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3290
_reflns_number_gt                2121
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3290
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.051
_refine_ls_wR_factor_ref         0.111
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.42937(19) 0.16351(18) 0.19934(13) 0.0274(5) Uani 1 1 d . . .
C2 C 0.5439(2) 0.21266(18) 0.17290(13) 0.0277(5) Uani 1 1 d . . .
C3 C 0.6172(2) 0.12572(19) 0.23130(14) 0.0304(5) Uani 1 1 d . . .
C4 C 0.4952(2) 0.07333(19) 0.26408(13) 0.0295(5) Uani 1 1 d . . .
C5 C 0.7004(2) 0.3420(2) 0.10888(15) 0.0396(6) Uani 1 1 d . . .
H5A H 0.7481 0.2681 0.0871 0.047 Uiso 1 1 calc R . .
H5B H 0.7359 0.369 0.171 0.047 Uiso 1 1 calc R . .
C6 C 0.7066(2) 0.4480(2) 0.03933(15) 0.0428(6) Uani 1 1 d . . .
H6A H 0.6722 0.4196 -0.022 0.064 Uiso 1 1 calc R . .
H6B H 0.7936 0.4737 0.0331 0.064 Uiso 1 1 calc R . .
H6C H 0.6581 0.52 0.0613 0.064 Uiso 1 1 calc R . .
C7 C 0.21368(19) 0.11701(18) 0.22764(14) 0.0319(5) Uani 1 1 d . . .
H7A H 0.2535 0.0509 0.268 0.038 Uiso 1 1 calc R . .
H7B H 0.1573 0.0742 0.181 0.038 Uiso 1 1 calc R . .
C8 C 0.1373(2) 0.20292(18) 0.28824(14) 0.0289(5) Uani 1 1 d . . .
C9 C 0.1360(2) 0.36128(19) 0.39792(14) 0.0353(5) Uani 1 1 d . . .
H9 H 0.1798 0.4225 0.4353 0.042 Uiso 1 1 calc R . .
C10 C 0.0083(2) 0.3522(2) 0.40640(14) 0.0359(6) Uani 1 1 d . . .
H10 H -0.0339 0.4049 0.449 0.043 Uiso 1 1 calc R . .
C11 C -0.0562(2) 0.26456(19) 0.35124(14) 0.0348(5) Uani 1 1 d . . .
H11 H -0.144 0.2562 0.3546 0.042 Uiso 1 1 calc R . .
C12 C 0.0098(2) 0.18942(19) 0.29130(14) 0.0324(5) Uani 1 1 d . . .
H12 H -0.0323 0.1288 0.2524 0.039 Uiso 1 1 calc R . .
C13 C 0.2681(2) 0.28094(18) 0.10934(14) 0.0314(5) Uani 1 1 d . . .
H13A H 0.3411 0.3168 0.0782 0.038 Uiso 1 1 calc R . .
H13B H 0.2266 0.3504 0.1429 0.038 Uiso 1 1 calc R . .
C14 C 0.17785(19) 0.22616(18) 0.03510(13) 0.0277(5) Uani 1 1 d . . .
C15 C 0.1415(2) 0.0784(2) -0.07997(14) 0.0394(6) Uani 1 1 d . . .
H15 H 0.1682 0.0065 -0.1139 0.047 Uiso 1 1 calc R . .
C16 C 0.0264(2) 0.1287(2) -0.10361(14) 0.0380(6) Uani 1 1 d . . .
H16 H -0.0236 0.0937 -0.1536 0.046 Uiso 1 1 calc R . .
C17 C -0.0147(2) 0.2307(2) -0.05347(15) 0.0363(5) Uani 1 1 d . . .
H17 H -0.0945 0.2665 -0.0672 0.044 Uiso 1 1 calc R . .
C18 C 0.0623(2) 0.2802(2) 0.01728(14) 0.0324(5) Uani 1 1 d . . .
H18 H 0.0362 0.3506 0.0532 0.039 Uiso 1 1 calc R . .
N1 N 0.31040(16) 0.18430(15) 0.17768(11) 0.0300(4) Uani 1 1 d . . .
N2 N 0.20182(17) 0.28862(16) 0.34002(12) 0.0335(4) Uani 1 1 d . . .
N3 N 0.21826(17) 0.12483(16) -0.01174(12) 0.0355(5) Uani 1 1 d . . .
O1 O 0.56754(13) 0.30924(13) 0.11585(9) 0.0333(4) Uani 1 1 d . . .
O2 O 0.72768(14) 0.10293(13) 0.24805(9) 0.0396(4) Uani 1 1 d . . .
O3 O 0.46263(14) -0.00558(13) 0.32079(9) 0.0370(4) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.321(2) . ?
C1 C2 1.399(3) . ?
C1 C4 1.485(3) . ?
C2 O1 1.333(2) . ?
C2 C3 1.450(3) . ?
C3 O2 1.225(2) . ?
C3 C4 1.511(3) . ?
C4 O3 1.220(2) . ?
C5 O1 1.475(2) . ?
C5 C6 1.496(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 N1 1.464(2) . ?
C7 C8 1.513(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N2 1.342(2) . ?
C8 C12 1.379(3) . ?
C9 N2 1.345(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.95 . ?
C10 C11 1.383(3) . ?
C10 H10 0.95 . ?
C11 C12 1.379(3) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N1 1.469(2) . ?
C13 C14 1.520(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N3 1.341(2) . ?
C14 C18 1.380(3) . ?
C15 N3 1.342(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.95 . ?
C16 C17 1.374(3) . ?
C16 H16 0.95 . ?
C17 C18 1.380(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?

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
N1 C1 C2 136.70(19) . . ?
N1 C1 C4 133.23(19) . . ?
C2 C1 C4 90.07(17) . . ?
O1 C2 C1 129.52(19) . . ?
O1 C2 C3 136.14(19) . . ?
C1 C2 C3 94.30(16) . . ?
O2 C3 C2 137.4(2) . . ?
O2 C3 C4 135.40(19) . . ?
C2 C3 C4 87.16(16) . . ?
O3 C4 C1 134.9(2) . . ?
O3 C4 C3 136.7(2) . . ?
C1 C4 C3 88.41(16) . . ?
O1 C5 C6 106.67(18) . . ?
O1 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 113.17(16) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C12 123.0(2) . . ?
N2 C8 C7 115.92(18) . . ?
C12 C8 C7 121.03(19) . . ?
N2 C9 C10 123.9(2) . . ?
N2 C9 H9 118 . . ?
C10 C9 H9 118 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C8 C12 C11 119.6(2) . . ?
C8 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C14 111.55(16) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108 . . ?
N3 C14 C18 123.0(2) . . ?
N3 C14 C13 116.02(18) . . ?
C18 C14 C13 120.98(18) . . ?
N3 C15 C16 123.9(2) . . ?
N3 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C14 C18 C17 119.1(2) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C1 N1 C7 120.25(16) . . ?
C1 N1 C13 122.82(17) . . ?
C7 N1 C13 116.76(16) . . ?
C8 N2 C9 116.63(19) . . ?
C14 N3 C15 116.67(19) . . ?
C2 O1 C5 115.28(16) . . ?

#----------------------------------------------------------------------------#
#                   SHELXL.RES FILE                                          #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL CVERT9-a at 100 K in P2(1)/n
CELL  0.71073  10.7368  10.5661  14.2037   90.000   92.133   90.000
ZERR     4.00   0.0006   0.0006   0.0008    0.000    0.005    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  72   68   12   12
MERG   2
SHEL   13 0.8
FMAP   2
PLAN   25
SIZE     0.05   0.08   0.42
ACTA
BOND   $H
L.S.   4
TEMP  -173.00
WGHT    0.027000
FVAR       1.03558
C1    1    0.429370    0.163511    0.199337    11.00000    0.02716    0.02698 =
         0.02774   -0.00128   -0.00282    0.00103
C2    1    0.543900    0.212657    0.172905    11.00000    0.03056    0.02665 =
         0.02564   -0.00065   -0.00104   -0.00285
C3    1    0.617177    0.125724    0.231302    11.00000    0.02762    0.03043 =
         0.03283   -0.00313   -0.00368    0.00284
C4    1    0.495242    0.073327    0.264080    11.00000    0.03261    0.02777 =
         0.02804   -0.00303   -0.00189   -0.00043
C5    1    0.700441    0.342031    0.108880    11.00000    0.02864    0.04034 =
         0.04983    0.00104    0.00246   -0.00713
AFIX  23
H5A   2    0.748138    0.268073    0.087134    11.00000   -1.20000
H5B   2    0.735891    0.368985    0.171025    11.00000   -1.20000
AFIX   0
C6    1    0.706629    0.447988    0.039325    11.00000    0.04572    0.03722 =
         0.04594    0.00252    0.00757   -0.00803
AFIX 137
H6A   2    0.672248    0.419622   -0.021980    11.00000   -1.50000
H6B   2    0.793619    0.473741    0.033088    11.00000   -1.50000
H6C   2    0.658072    0.520001    0.061311    11.00000   -1.50000
AFIX   0
C7    1    0.213684    0.117005    0.227637    11.00000    0.02529    0.02867 =
         0.04151    0.00554   -0.00255   -0.00362
AFIX  23
H7A   2    0.253466    0.050949    0.268003    11.00000   -1.20000
H7B   2    0.157338    0.074158    0.180990    11.00000   -1.20000
AFIX   0
C8    1    0.137343    0.202916    0.288244    11.00000    0.02756    0.02682 =
         0.03206    0.00653   -0.00360   -0.00332
C9    1    0.136009    0.361284    0.397925    11.00000    0.04114    0.02957 =
         0.03453   -0.00010   -0.00707   -0.00740
AFIX  43
H9    2    0.179806    0.422523    0.435263    11.00000   -1.20000
AFIX   0
C10   1    0.008321    0.352231    0.406400    11.00000    0.04157    0.03202 =
         0.03417   -0.00052    0.00172   -0.00357
AFIX  43
H10   2   -0.033913    0.404915    0.449026    11.00000   -1.20000
AFIX   0
C11   1   -0.056194    0.264556    0.351244    11.00000    0.02958    0.03718 =
         0.03786   -0.00037    0.00287   -0.00364
AFIX  43
H11   2   -0.144024    0.256246    0.354554    11.00000   -1.20000
AFIX   0
C12   1    0.009822    0.189421    0.291301    11.00000    0.02997    0.03218 =
         0.03469   -0.00368   -0.00299   -0.00529
AFIX  43
H12   2   -0.032299    0.128761    0.252369    11.00000   -1.20000
AFIX   0
C13   1    0.268055    0.280935    0.109345    11.00000    0.02936    0.02759 =
         0.03678    0.00607   -0.00549    0.00273
AFIX  23
H13A  2    0.341080    0.316831    0.078200    11.00000   -1.20000
H13B  2    0.226646    0.350434    0.142919    11.00000   -1.20000
AFIX   0
C14   1    0.177849    0.226163    0.035098    11.00000    0.02552    0.02860 =
         0.02893    0.00334    0.00128   -0.00211
C15   1    0.141470    0.078376   -0.079968    11.00000    0.04901    0.03354 =
         0.03585   -0.00446    0.00253   -0.00110
AFIX  43
H15   2    0.168151    0.006466   -0.113940    11.00000   -1.20000
AFIX   0
C16   1    0.026413    0.128746   -0.103610    11.00000    0.04552    0.03682 =
         0.03084   -0.00036   -0.00774   -0.00860
AFIX  43
H16   2   -0.023649    0.093693   -0.153634    11.00000   -1.20000
AFIX   0
C17   1   -0.014699    0.230735   -0.053473    11.00000    0.02998    0.04149 =
         0.03688    0.00591   -0.00643   -0.00083
AFIX  43
H17   2   -0.094506    0.266481   -0.067207    11.00000   -1.20000
AFIX   0
C18   1    0.062332    0.280227    0.017282    11.00000    0.02691    0.03425 =
         0.03586   -0.00072   -0.00154    0.00425
AFIX  43
H18   2    0.036187    0.350559    0.053235    11.00000   -1.20000
AFIX   0
N1    3    0.310399    0.184296    0.177685    11.00000    0.02314    0.03107 =
         0.03530    0.00811   -0.00419    0.00061
N2    3    0.201820    0.288617    0.340020    11.00000    0.03238    0.03235 =
         0.03526    0.00207   -0.00705   -0.00572
N3    3    0.218258    0.124826   -0.011741    11.00000    0.03400    0.03477 =
         0.03772   -0.00019    0.00179    0.00400
O1    4    0.567542    0.309240    0.115854    11.00000    0.02810    0.03344 =
         0.03817    0.00557   -0.00078   -0.00561
O2    4    0.727682    0.102933    0.248054    11.00000    0.02832    0.04128 =
         0.04842    0.00139   -0.00740    0.00173
O3    4    0.462634   -0.005579    0.320793    11.00000    0.03752    0.03500 =
         0.03819    0.00790   -0.00222   -0.00223
HKLF    4
 
REM  CVERT9-a at 100 K in P2(1)/n
REM R1 =  0.0510 for   2121 Fo > 4sig(Fo)  and  0.0920 for all   3290 data
REM    218 parameters refined using      0 restraints
 
END
 
WGHT      0.0270      0.0000
REM Highest difference peak  0.206,  deepest hole -0.215,  1-sigma level  0.048
Q1    1   0.0893  0.1804  0.3395  11.00000  0.05    0.21
Q2    1   0.4267  0.4072  0.0916  11.00000  0.05    0.18
Q3    1   0.1679  0.1622  0.2662  11.00000  0.05    0.17
Q4    1  -0.1322  0.4710  0.4042  11.00000  0.05    0.17
Q5    1  -0.0261  0.3376  0.3383  11.00000  0.05    0.16
Q6    1   0.0285  0.3149  0.0607  11.00000  0.05    0.16
Q7    1   0.2343  0.0362  0.2433  11.00000  0.05    0.15
Q8    1   0.8067  0.1151  0.3098  11.00000  0.05    0.15
Q9    1  -0.0997  0.1307 -0.0515  11.00000  0.05    0.15
Q10   1   0.1426  0.0280  0.1846  11.00000  0.05    0.14
Q11   1   0.0477  0.1181  0.3039  11.00000  0.05    0.14
Q12   1   0.0821  0.3833  0.0325  11.00000  0.05    0.14
Q13   1   0.0377 -0.0332  0.2960  11.00000  0.05    0.14
Q14   1  -0.1975  0.3811  0.3409  11.00000  0.05    0.14
Q15   1  -0.0593  0.0596  0.3316  11.00000  0.05    0.14
Q16   1   0.1413  0.3660 -0.0851  11.00000  0.05    0.14
Q17   1   0.0866  0.2198  0.2560  11.00000  0.05    0.14
Q18   1   0.7748  0.0000  0.2000  11.00000  0.05    0.14
Q19   1   0.1510  0.5282  0.5061  11.00000  0.05    0.13
Q20   1   0.5954  0.1204  0.1639  11.00000  0.05    0.13
Q21   1  -0.0629  0.5521  0.3915  11.00000  0.05    0.13
Q22   1   0.1405  0.0267  0.3046  11.00000  0.05    0.13
Q23   1   0.7392  0.4999 -0.0641  11.00000  0.05    0.13
Q24   1   0.5356  0.0099  0.3589  11.00000  0.05    0.13
Q25   1   0.1212  0.3369  0.4980  11.00000  0.05    0.13
;

#----------------------------------------------------------------------------#
#                   END OF CIF                                               #
#----------------------------------------------------------------------------#
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_common            'dipicolylamine squaramate'
