# 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_mo_023rb110_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1476790'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3,4-Bis-diethylamino-cyclobut-3-ene-1,2-dione
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H20 N2 O2'
_chemical_formula_sum            'C12 H20 N2 O2'
_chemical_formula_weight         224.30

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.6214(17)
_cell_length_b                   12.966(2)
_cell_length_c                   7.8494(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1182.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    872
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      24.82

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3477
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   multilayer
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean photon
_diffrn_reflns_number            3316
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             1021
_reflns_number_gt                637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0652P)²+0.7910P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1021
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1585
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.38134(16) -0.14491(16) 0.1407(3) 0.0246(6) Uani 1 1 d . . . . .
N1 N 0.36513(17) 0.1029(2) 0.1584(3) 0.0165(6) Uani 1 1 d . . . . .
C1 C 0.4449(2) 0.0344(2) 0.2081(4) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.4449(2) -0.0783(2) 0.2015(4) 0.0170(7) Uani 1 1 d . . . . .
C8 C 0.2688(2) 0.0672(3) 0.0507(4) 0.0192(7) Uani 1 1 d . . . . .
H8A H 0.2822 -0.0040 0.0185 0.023 Uiso 1 1 calc R U . . .
H8B H 0.2670 0.1081 -0.0528 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1526(2) 0.0751(3) 0.1389(4) 0.0255(8) Uani 1 1 d . . . . .
H11A H 0.0940 0.0473 0.0660 0.038 Uiso 1 1 calc R U . . .
H11B H 0.1358 0.1461 0.1629 0.038 Uiso 1 1 calc R U . . .
H11C H 0.1546 0.0368 0.2436 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3634(2) 0.2111(2) 0.2099(4) 0.0209(8) Uani 1 1 d . . . . .
H13A H 0.4190 0.2212 0.3005 0.025 Uiso 1 1 calc R U . . .
H13B H 0.2879 0.2274 0.2552 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3905(3) 0.2850(3) 0.0650(4) 0.0311(9) Uani 1 1 d . . . . .
H23A H 0.4577 0.2615 0.0055 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4045 0.3526 0.1104 0.047 Uiso 1 1 calc R U . . .
H23C H 0.3266 0.2875 -0.0122 0.047 Uiso 1 1 calc R U . . .

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
O1 0.0264(12) 0.0173(14) 0.0301(13) -0.0045(10) -0.0005(9) -0.0037(9)
N1 0.0162(12) 0.0124(15) 0.0210(14) -0.0019(12) -0.0038(10) 0.0003(10)
C1 0.0156(14) 0.018(2) 0.0153(15) -0.0021(14) 0.0029(11) -0.0021(12)
C2 0.0205(14) 0.014(2) 0.0164(15) 0.0009(15) 0.0063(12) 0.0002(13)
C8 0.0212(14) 0.0185(18) 0.0179(16) -0.0025(15) -0.0043(12) -0.0005(12)
C11 0.0215(15) 0.027(2) 0.0279(18) -0.0006(17) -0.0034(14) -0.0016(14)
C13 0.0205(15) 0.019(2) 0.0229(17) -0.0010(15) 0.0010(13) -0.0004(12)
C23 0.0341(19) 0.024(2) 0.035(2) 0.0056(17) -0.0053(15) 0.0015(14)

_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
O1 C2 1.233(3) . ?
N1 C1 1.341(4) . ?
N1 C13 1.460(4) . ?
N1 C8 1.477(3) . ?
C1 C1 1.440(5) 4_655 ?
C1 C2 1.462(4) . ?
C2 C2 1.491(6) 4_655 ?
C8 C11 1.521(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C23 1.520(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C1 N1 C13 124.4(2) . . ?
C1 N1 C8 118.9(3) . . ?
C13 N1 C8 116.7(2) . . ?
N1 C1 C1 138.40(16) . 4_655 ?
N1 C1 C2 130.6(3) . . ?
C1 C1 C2 90.94(16) 4_655 . ?
O1 C2 C1 135.6(3) . . ?
O1 C2 C2 135.45(17) . 4_655 ?
C1 C2 C2 88.95(16) . 4_655 ?
N1 C8 C11 113.0(2) . . ?
N1 C8 H8A 109.0 . . ?
C11 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C11 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C13 C23 113.3(3) . . ?
N1 C13 H13A 108.9 . . ?
C23 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C23 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
C13 N1 C1 C1 -11.9(6) . . . 4_655 ?
C8 N1 C1 C1 171.1(4) . . . 4_655 ?
C13 N1 C1 C2 164.0(3) . . . . ?
C8 N1 C1 C2 -13.0(5) . . . . ?
N1 C1 C2 O1 6.7(6) . . . . ?
C1 C1 C2 O1 -176.0(3) 4_655 . . . ?
N1 C1 C2 C2 -173.8(3) . . . 4_655 ?
C1 C1 C2 C2 3.5(3) 4_655 . . 4_655 ?
C1 N1 C8 C11 114.6(3) . . . . ?
C13 N1 C8 C11 -62.6(3) . . . . ?
C1 N1 C13 C23 110.7(3) . . . . ?
C8 N1 C13 C23 -72.2(3) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.065



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_SQ9se
_database_code_depnum_ccdc_archive 'CCDC 1476791'
_audit_update_record             
;
2016-07-05 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2

_cell_length_a                   18.38627(19)
_cell_length_b                   8.63088(11)
_cell_length_c                   13.6582(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.1227(8)
_cell_angle_gamma                90.00000
_cell_volume                     2139.99(5)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5229
_pd_meas_2theta_range_min        2.01800
_pd_meas_2theta_range_max        69.98200
_pd_meas_2theta_range_inc        0.013003

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.4219
_pd_proc_ls_prof_wR_factor       6.7425
_pd_proc_ls_prof_wR_expected     1.1239

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       15.6142
_pd_proc_ls_prof_cwR_factor      16.0154
_pd_proc_ls_prof_cwR_expected    2.6695

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            35.9925
_pd_proc_ls_prof_echi2           36.9383

#  Items related to LS refinement

_refine_ls_R_I_factor            8.5144
_refine_ls_number_reflns         2145
_refine_ls_number_parameters     97
_refine_ls_number_restraints     162

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.0494
_pd_proc_2theta_range_max        70.0134
_pd_proc_2theta_range_inc        0.013003
_pd_proc_wavelength              1.540600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
C1 0.6341(19) 0.4964(11) 0.7831(7) 0.020(2) 1.00000 Uiso C
C2 0.640(2) 0.3615(8) 0.8511(8) 0.020(2) 1.00000 Uiso C
C3 0.6328(17) 0.6001(8) 0.8700(7) 0.020(2) 1.00000 Uiso C
C4 0.6421(18) 0.4763(11) 0.9340(6) 0.020(2) 1.00000 Uiso C
O5 0.6369(11) 0.2215(9) 0.8378(11) 0.062(3) 1.00000 Uiso O
O6 0.6404(10) 0.509(2) 0.6955(7) 0.062(3) 1.00000 Uiso O
O7 0.6398(10) 0.4675(11) 1.0294(7) 0.062(3) 1.00000 Uiso O
N8 0.6452(12) 0.7520(8) 0.8814(6) 0.059(7) 1.00000 Uiso N
C9 0.6282(4) 0.3121(9) 1.0630(6) 0.020(2) 1.00000 Uiso C
H10 0.63949 0.29996 1.14475 0.02508 1.00000 Uiso H
H11 0.66447 0.22833 1.03017 0.02508 1.00000 Uiso H
C12 0.6486(4) 0.8271(9) 0.9801(6) 0.020(2) 1.00000 Uiso C
H13 0.60586 0.92087 0.98013 0.02508 1.00000 Uiso H
H14 0.63855 0.74260 1.03784 0.02508 1.00000 Uiso H
C15 0.5480(4) 0.2684(9) 1.0311(6) 0.020(2) 1.00000 Uiso C
H16 0.51131 0.36718 1.04078 0.02508 1.00000 Uiso H
H17 0.53198 0.16227 1.06903 0.02508 1.00000 Uiso H
H18 0.54049 0.23652 0.94971 0.02508 1.00000 Uiso H
C19 0.6303(4) 0.8547(9) 0.7952(6) 0.020(2) 1.00000 Uiso C
H20 0.65772 0.80253 0.73905 0.02508 1.00000 Uiso H
H21 0.66192 0.96258 0.81701 0.02508 1.00000 Uiso H
C22 0.5500(4) 0.8904(10) 0.7555(6) 0.020(2) 1.00000 Uiso C
H23 0.53507 0.99722 0.79579 0.02508 1.00000 Uiso H
H24 0.54361 0.91257 0.67656 0.02508 1.00000 Uiso H
H25 0.51512 0.79303 0.77280 0.02508 1.00000 Uiso H
C26 0.7246(4) 0.9003(9) 1.0126(6) 0.020(2) 1.00000 Uiso C
H27 0.73904 0.90264 1.09496 0.02508 1.00000 Uiso H
H28 0.76818 0.83218 0.98219 0.02508 1.00000 Uiso H
H29 0.72755 1.02522 0.98812 0.02508 1.00000 Uiso H
C30 0.9233(16) 0.5043(11) 0.5287(6) 0.020(2) 1.00000 Uiso C
C31 0.921(2) 0.6398(8) 0.5952(11) 0.020(2) 1.00000 Uiso C
C32 0.9126(16) 0.4018(8) 0.6148(9) 0.020(2) 1.00000 Uiso C
C33 0.9104(19) 0.5280(11) 0.6760(8) 0.020(2) 1.00000 Uiso C
O34 0.9264(10) 0.7788(10) 0.5884(11) 0.062(3) 1.00000 Uiso O
O35 0.9164(10) 0.483(2) 0.4385(6) 0.062(3) 1.00000 Uiso O
O36 0.9079(10) 0.5343(11) 0.7715(7) 0.062(3) 1.00000 Uiso O
N37 0.9097(11) 0.2451(9) 0.6188(6) 0.059(7) 1.00000 Uiso N
C38 0.9104(4) 0.6885(10) 0.8113(6) 0.020(2) 1.00000 Uiso C
H39 0.95523 0.74398 0.77481 0.02508 1.00000 Uiso H
H40 0.93268 0.66890 0.89276 0.02508 1.00000 Uiso H
C41 0.9032(4) 0.1541(10) 0.5233(6) 0.020(2) 1.00000 Uiso C
H42 0.93805 0.04685 0.53804 0.02508 1.00000 Uiso H
H43 0.92681 0.21767 0.46535 0.02508 1.00000 Uiso H
C44 0.8332(4) 0.7586(9) 0.7849(6) 0.020(2) 1.00000 Uiso C
H45 0.79580 0.67256 0.80474 0.02508 1.00000 Uiso H
H46 0.83958 0.86332 0.83106 0.02508 1.00000 Uiso H
H47 0.82875 0.78659 0.70707 0.02508 1.00000 Uiso H
C48 0.8940(4) 0.1683(9) 0.7112(6) 0.020(2) 1.00000 Uiso C
H49 0.93684 0.21335 0.77001 0.02508 1.00000 Uiso H
H50 0.90866 0.04264 0.70032 0.02508 1.00000 Uiso H
C51 0.8136(4) 0.1981(9) 0.7232(6) 0.020(2) 1.00000 Uiso C
H52 0.78216 0.20370 0.64911 0.02508 1.00000 Uiso H
H53 0.81725 0.30930 0.76187 0.02508 1.00000 Uiso H
H54 0.80092 0.10165 0.76632 0.02508 1.00000 Uiso H
C55 0.8231(4) 0.1078(9) 0.4838(6) 0.020(2) 1.00000 Uiso C
H56 0.78781 0.20459 0.49664 0.02508 1.00000 Uiso H
H57 0.81727 0.08075 0.40523 0.02508 1.00000 Uiso H
H58 0.81044 0.00504 0.52598 0.02508 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
