# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_sa4113
_database_code_depnum_ccdc_archive 'CCDC 1428333'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H13 Cl N2 O'
_chemical_formula_sum            'C19 H13 Cl N2 O'
_chemical_formula_weight         320.76
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.400(3)
_cell_length_b                   10.351(3)
_cell_length_c                   11.137(4)
_cell_angle_alpha                63.632(9)
_cell_angle_beta                 84.599(15)
_cell_angle_gamma                80.315(16)
_cell_volume                     753.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2674
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4777
_cell_measurement_theta_min      2.2663
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8623
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.1497
	          2theta: -19.9431
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.1497
	          2theta: -19.9431
scan:
	Number of images: 270
	           Slice: -87.5000 - 47.5000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.1497
	          2theta: -19.9431
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             3400
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0843
_diffrn_orient_matrix_UB_12      0.0984
_diffrn_orient_matrix_UB_13      0.0447
_diffrn_orient_matrix_UB_21      0.0497
_diffrn_orient_matrix_UB_22      -0.0211
_diffrn_orient_matrix_UB_23      -0.0946
_diffrn_orient_matrix_UB_31      -0.0766
_diffrn_orient_matrix_UB_32      0.0645
_diffrn_orient_matrix_UB_33      -0.0042
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3275
_reflns_number_total             3400
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.30638(8) 0.39730(5) 0.40249(5) 0.0348(2) Uani 1 1 d . . . . .
O1 O 0.12624(19) 1.06700(14) 0.13179(14) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.3264(2) 0.9583(2) 0.42058(18) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.4100(2) 0.72715(16) 0.24527(16) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.2975(2) 0.8522(2) 0.39031(18) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.2010(3) 0.7394(2) 0.4732(2) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.1852 0.6670 0.4489 0.032 Uiso 1 1 calc R . . . .
C3 C 0.1287(3) 0.7374(3) 0.5938(2) 0.0338(5) Uani 1 1 d . . . . .
H3 H 0.0622 0.6639 0.6512 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1572(3) 0.8466(3) 0.6273(2) 0.0341(5) Uani 1 1 d . . . . .
H4 H 0.1098 0.8481 0.7071 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2574(3) 0.9524(3) 0.5394(2) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.2788 1.0240 0.5630 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3688(2) 0.86904(19) 0.25016(18) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.5312(3) 0.9497(2) 0.2045(2) 0.0250(4) Uani 1 1 d . . . . .
H7 H 0.5144 1.0509 0.1673 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6996(3) 0.8760(2) 0.2173(2) 0.0296(5) Uani 1 1 d . . . . .
H8 H 0.8002 0.9260 0.1956 0.035 Uiso 1 1 calc R . . . .
C9 C 0.7292(3) 0.7189(2) 0.2647(2) 0.0295(5) Uani 1 1 d . . . . .
H9 H 0.8454 0.6667 0.2898 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5879(3) 0.6498(2) 0.27197(19) 0.0233(4) Uani 1 1 d . . . . .
H10 H 0.6077 0.5506 0.2947 0.028 Uiso 1 1 calc R . . . .
C11 C 0.2834(2) 0.71557(19) 0.16990(18) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.1568(2) 0.83774(19) 0.11883(18) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.0576 0.8502 0.0674 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2012(2) 0.9438(2) 0.15709(18) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.2859(2) 0.5902(2) 0.1383(2) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.2638(3) 0.6226(2) 0.0026(2) 0.0280(5) Uani 1 1 d . . . . .
H15 H 0.2555 0.7187 -0.0623 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2543(3) 0.5135(2) -0.0349(2) 0.0314(5) Uani 1 1 d . . . . .
H16 H 0.2399 0.5365 -0.1245 0.038 Uiso 1 1 calc R . . . .
C17 C 0.2661(3) 0.3703(2) 0.0605(2) 0.0329(5) Uani 1 1 d . . . . .
H17 H 0.2597 0.2972 0.0347 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2874(3) 0.3348(2) 0.1942(2) 0.0307(5) Uani 1 1 d . . . . .
H18 H 0.2957 0.2383 0.2582 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2965(3) 0.4451(2) 0.2321(2) 0.0259(4) Uani 1 1 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
Cl1 C19 1.741(2) . ?
O1 C13 1.219(2) . ?
N1 C1 1.336(2) . ?
N1 C5 1.351(3) . ?
N2 C6 1.473(2) . ?
N2 C10 1.404(2) . ?
N2 C11 1.368(2) . ?
C1 C2 1.387(3) . ?
C1 C6 1.542(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.499(3) . ?
C6 C13 1.555(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.332(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.452(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.340(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(2) . ?
C11 C14 1.486(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.434(2) . ?
C14 C15 1.414(3) . ?
C14 C19 1.391(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(3) . ?

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 C5 117.00(19) . . ?
C10 N2 C6 119.63(15) . . ?
C11 N2 C6 110.10(14) . . ?
C11 N2 C10 126.21(16) . . ?
N1 C1 C2 123.59(19) . . ?
N1 C1 C6 114.91(17) . . ?
C2 C1 C6 121.39(16) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.22(19) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.8(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C1 111.55(15) . . ?
N2 C6 C7 111.13(15) . . ?
N2 C6 C13 102.05(13) . . ?
C1 C6 C13 105.61(14) . . ?
C7 C6 C1 111.90(15) . . ?
C7 C6 C13 114.11(15) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.76(18) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.23(18) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.57(18) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 H10 120.0 . . ?
C9 C10 N2 119.96(18) . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C14 125.20(16) . . ?
C12 C11 N2 112.21(16) . . ?
C12 C11 C14 122.49(16) . . ?
C11 C12 H12 125.4 . . ?
C11 C12 C13 109.14(16) . . ?
C13 C12 H12 125.4 . . ?
O1 C13 C6 122.97(16) . . ?
O1 C13 C12 130.66(17) . . ?
C12 C13 C6 106.30(15) . . ?
C15 C14 C11 116.94(17) . . ?
C19 C14 C11 125.23(18) . . ?
C19 C14 C15 117.69(17) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.89(19) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.47(19) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.41(19) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 Cl1 120.61(16) . . ?
C14 C19 C18 121.43(19) . . ?
C18 C19 Cl1 117.83(16) . . ?

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
N1 C1 C2 C3 0.7(3) . . . . ?
N1 C1 C6 N2 154.21(16) . . . . ?
N1 C1 C6 C7 29.0(2) . . . . ?
N1 C1 C6 C13 -95.71(18) . . . . ?
N2 C6 C7 C8 -26.6(2) . . . . ?
N2 C6 C13 O1 -178.48(17) . . . . ?
N2 C6 C13 C12 4.25(18) . . . . ?
N2 C11 C12 C13 2.1(2) . . . . ?
N2 C11 C14 C15 -131.18(19) . . . . ?
N2 C11 C14 C19 53.1(3) . . . . ?
C1 N1 C5 C4 -1.6(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C6 C7 C8 98.8(2) . . . . ?
C1 C6 C13 O1 64.8(2) . . . . ?
C1 C6 C13 C12 -112.47(16) . . . . ?
C2 C1 C6 N2 -29.6(2) . . . . ?
C2 C1 C6 C7 -154.84(17) . . . . ?
C2 C1 C6 C13 80.4(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 N1 1.5(3) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C5 N1 C1 C6 176.44(17) . . . . ?
C6 N2 C10 C9 -18.6(3) . . . . ?
C6 N2 C11 C12 0.9(2) . . . . ?
C6 N2 C11 C14 177.33(16) . . . . ?
C6 C1 C2 C3 -175.09(18) . . . . ?
C6 C7 C8 C9 5.2(3) . . . . ?
C7 C6 C13 O1 -58.5(2) . . . . ?
C7 C6 C13 C12 124.21(17) . . . . ?
C7 C8 C9 C10 12.6(3) . . . . ?
C8 C9 C10 N2 -5.6(3) . . . . ?
C10 N2 C6 C1 -92.10(19) . . . . ?
C10 N2 C6 C7 33.5(2) . . . . ?
C10 N2 C6 C13 155.56(16) . . . . ?
C10 N2 C11 C12 -156.10(18) . . . . ?
C10 N2 C11 C14 20.3(3) . . . . ?
C11 N2 C6 C1 109.17(16) . . . . ?
C11 N2 C6 C7 -125.19(17) . . . . ?
C11 N2 C6 C13 -3.17(19) . . . . ?
C11 N2 C10 C9 136.4(2) . . . . ?
C11 C12 C13 O1 179.0(2) . . . . ?
C11 C12 C13 C6 -4.0(2) . . . . ?
C11 C14 C15 C16 -176.46(18) . . . . ?
C11 C14 C19 Cl1 0.5(3) . . . . ?
C11 C14 C19 C18 176.29(18) . . . . ?
C12 C11 C14 C15 44.9(3) . . . . ?
C12 C11 C14 C19 -130.8(2) . . . . ?
C13 C6 C7 C8 -141.34(19) . . . . ?
C14 C11 C12 C13 -174.46(16) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C14 C19 Cl1 -175.16(15) . . . . ?
C15 C14 C19 C18 0.6(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 Cl1 175.37(16) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C19 C14 C15 C16 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mx3864
_database_code_depnum_ccdc_archive 'CCDC 1428334'
_audit_update_record             
;
2015-09-29 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H20 Cu N4 O4, 2(C4 H8 O2), 2(C2 H3 O2), 2(H2 O)'
_chemical_formula_sum            'C34 H46 Cu N4 O14'
_chemical_formula_weight         798.29
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.129(4)
_cell_length_b                   7.8255(16)
_cell_length_c                   24.473(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.46(3)
_cell_angle_gamma                90
_cell_volume                     3683.3(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4677
_cell_measurement_theta_min      1.9281
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12728
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9633
	          2theta: -20.0739
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9633
	          2theta: -20.0739
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4515
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0428
_diffrn_orient_matrix_UB_12      -0.0176
_diffrn_orient_matrix_UB_13      -0.0237
_diffrn_orient_matrix_UB_21      0.0666
_diffrn_orient_matrix_UB_22      -0.0171
_diffrn_orient_matrix_UB_23      -0.1077
_diffrn_orient_matrix_UB_31      -0.0062
_diffrn_orient_matrix_UB_32      -0.0443
_diffrn_orient_matrix_UB_33      0.0032
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3987
_reflns_number_total             4204
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+38.4406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2
 0.85 with sigma of 0.01
 C6-H2
 1.878816 with sigma of 0.02
 Cu1-H2
 3.226193 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C14(H14A,H14B), C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.5000 0.5000 0.5000 0.0225(2) Uani 1 2 d DS T P . .
O1 O 0.70599(16) 0.3081(5) 0.56735(15) 0.0281(8) Uani 1 1 d . . . . .
H1 H 0.7249 0.3418 0.6021 0.042 Uiso 1 1 calc GR . . . .
O2 O 0.62363(16) 0.5178(4) 0.56169(14) 0.0245(7) Uani 1 1 d D . . . .
H2 H 0.6552(13) 0.535(4) 0.5974(10) 0.037 Uiso 1 1 d DR . . . .
N1 N 0.5470(2) 0.4285(5) 0.44645(16) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.52543(18) 0.2706(5) 0.54059(16) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.5179(3) 0.4366(7) 0.3868(2) 0.0287(10) Uani 1 1 d . . . . .
H1A H 0.4736 0.4833 0.3673 0.034 Uiso 1 1 calc R . . . .
C2 C 0.5524(3) 0.3765(8) 0.3531(2) 0.0331(12) Uani 1 1 d . . . . .
H2A H 0.5316 0.3825 0.3114 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6179(3) 0.3081(8) 0.3823(2) 0.0340(12) Uani 1 1 d . . . . .
H3 H 0.6417 0.2673 0.3605 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6482(2) 0.3000(7) 0.4444(2) 0.0291(10) Uani 1 1 d . . . . .
H4 H 0.6922 0.2535 0.4652 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6100(2) 0.3646(6) 0.47424(19) 0.0215(9) Uani 1 1 d . . . . .
C6 C 0.6365(2) 0.3549(6) 0.5432(2) 0.0226(9) Uani 1 1 d D . . . .
C7 C 0.5920(2) 0.2216(6) 0.55776(18) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.6161(2) 0.0674(7) 0.5853(2) 0.0267(10) Uani 1 1 d . . . . .
H8 H 0.6620 0.0352 0.5959 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5712(3) -0.0389(6) 0.5971(2) 0.0337(12) Uani 1 1 d . . . . .
H9 H 0.5866 -0.1429 0.6164 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5026(3) 0.0114(8) 0.5797(2) 0.0337(11) Uani 1 1 d . . . . .
H10 H 0.4714 -0.0587 0.5870 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4811(2) 0.1675(7) 0.5512(2) 0.0270(10) Uani 1 1 d . . . . .
H11 H 0.4351 0.2013 0.5392 0.032 Uiso 1 1 calc R . . . .
O7 O 0.3161(2) 0.2109(8) 0.5045(3) 0.0662(15) Uani 1 1 d . . . . .
C16 C 0.2948(4) 0.1662(12) 0.5496(4) 0.069(2) Uani 1 1 d . . . . .
H16A H 0.3347 0.1672 0.5882 0.083 Uiso 1 1 calc R . . . .
H16B H 0.2759 0.0513 0.5425 0.083 Uiso 1 1 calc R . . . .
C17 C 0.2589(4) 0.2126(10) 0.4487(4) 0.0584(19) Uani 1 1 d . . . . .
H17A H 0.2392 0.0987 0.4392 0.070 Uiso 1 1 calc R . . . .
H17B H 0.2736 0.2474 0.4178 0.070 Uiso 1 1 calc R . . . .
O3 O 0.7569(2) 0.3480(6) 0.68312(17) 0.0483(11) Uani 1 1 d . . . . .
O4 O 0.6608(2) 0.4802(6) 0.67630(16) 0.0438(10) Uani 1 1 d . . . . .
C12 C 0.7192(3) 0.4094(8) 0.7055(2) 0.0391(13) Uani 1 1 d . . . . .
C13 C 0.7437(5) 0.4019(12) 0.7736(3) 0.074(3) Uani 1 1 d . . . . .
H13A H 0.7220 0.4918 0.7863 0.111 Uiso 1 1 calc GR . . . .
H13B H 0.7933 0.4157 0.7926 0.111 Uiso 1 1 calc GR . . . .
H13C H 0.7313 0.2934 0.7847 0.111 Uiso 1 1 calc GR . . . .
O6 O 0.4708(7) 0.1662(16) 0.6888(3) 0.161(5) Uani 1 1 d . . . . .
C14 C 0.5428(10) 0.172(3) 0.7239(6) 0.190(9) Uani 1 1 d . . . . .
H14A H 0.5637 0.0830 0.7094 0.228 Uiso 1 1 calc R . . . .
H14B H 0.5594 0.2803 0.7153 0.228 Uiso 1 1 calc R . . . .
C15 C 0.4334(11) 0.158(5) 0.7209(7) 0.32(2) Uani 1 1 d . . . . .
H15A H 0.3978 0.2455 0.7048 0.387 Uiso 1 1 calc R . . . .
H15B H 0.4094 0.0493 0.7114 0.387 Uiso 1 1 calc R . . . .
O5 O 0.6115(2) 0.7020(8) 0.7405(2) 0.0581(13) Uani 1 1 d . . . . .
H5A H 0.6218 0.6550 0.7140 0.087 Uiso 1 1 d G . . . .
H5B H 0.6465 0.7560 0.7652 0.087 Uiso 1 1 d G . . . .


_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
Cu1 O2 2.420(3) 5_666 ?
Cu1 O2 2.420(3) . ?
Cu1 N1 2.024(4) . ?
Cu1 N1 2.024(4) 5_666 ?
Cu1 N2 2.014(4) . ?
Cu1 N2 2.014(4) 5_666 ?
O1 H1 0.8200 . ?
O1 C6 1.385(5) . ?
O2 H2 0.863(9) . ?
O2 C6 1.417(6) . ?
N1 C1 1.331(6) . ?
N1 C5 1.316(6) . ?
N2 C7 1.346(5) . ?
N2 C11 1.341(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.389(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(6) . ?
C5 C6 1.544(6) . ?
C6 C7 1.543(6) . ?
C7 C8 1.373(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C11 H11 0.9300 . ?
O7 C16 1.398(9) . ?
O7 C17 1.399(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.492(11) 7_556 ?
C17 C16 1.492(11) 7_556 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O3 C12 1.236(7) . ?
O4 C12 1.268(7) . ?
C12 C13 1.529(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O6 C14 1.404(19) . ?
O6 C15 1.328(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.236(17) 2_656 ?
C15 C14 1.235(17) 2_656 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8499 . ?

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
O2 Cu1 O2 180.0 5_666 . ?
N1 Cu1 O2 105.82(14) 5_666 . ?
N1 Cu1 O2 105.82(14) . 5_666 ?
N1 Cu1 O2 74.18(14) . . ?
N1 Cu1 O2 74.18(14) 5_666 5_666 ?
N1 Cu1 N1 180.0 . 5_666 ?
N2 Cu1 O2 104.78(13) 5_666 . ?
N2 Cu1 O2 75.22(13) 5_666 5_666 ?
N2 Cu1 O2 104.78(13) . 5_666 ?
N2 Cu1 O2 75.22(13) . . ?
N2 Cu1 N1 91.68(15) 5_666 . ?
N2 Cu1 N1 91.68(15) . 5_666 ?
N2 Cu1 N1 88.32(15) . . ?
N2 Cu1 N1 88.32(15) 5_666 5_666 ?
N2 Cu1 N2 180.0 5_666 . ?
C6 O1 H1 109.5 . . ?
Cu1 O2 H2 145(2) . . ?
C6 O2 Cu1 92.9(2) . . ?
C6 O2 H2 107.2(18) . . ?
C1 N1 Cu1 124.7(3) . . ?
C5 N1 Cu1 115.6(3) . . ?
C5 N1 C1 119.7(4) . . ?
C7 N2 Cu1 116.0(3) . . ?
C11 N2 Cu1 124.5(3) . . ?
C11 N2 C7 119.5(4) . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 121.1(5) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.1(5) . . ?
C5 C4 H4 121.5 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 122.0(4) . . ?
O1 C6 O2 114.3(4) . . ?
O1 C6 C5 108.7(4) . . ?
O1 C6 C7 111.3(4) . . ?
O2 C6 C5 105.9(4) . . ?
O2 C6 C7 108.5(4) . . ?
C7 C6 C5 107.8(4) . . ?
N2 C7 C6 113.2(4) . . ?
N2 C7 C8 122.0(4) . . ?
C8 C7 C6 124.8(4) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 121.1(5) . . ?
N2 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C16 O7 C17 110.0(5) . . ?
O7 C16 H16A 109.4 . . ?
O7 C16 H16B 109.4 . . ?
O7 C16 C17 111.0(6) . 7_556 ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 7_556 . ?
C17 C16 H16B 109.4 7_556 . ?
O7 C17 C16 109.9(6) . 7_556 ?
O7 C17 H17A 109.7 . . ?
O7 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 7_556 . ?
C16 C17 H17B 109.7 7_556 . ?
H17A C17 H17B 108.2 . . ?
O3 C12 O4 125.1(5) . . ?
O3 C12 C13 118.6(6) . . ?
O4 C12 C13 116.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 O6 C14 113.6(11) . . ?
O6 C14 H14A 107.1 . . ?
O6 C14 H14B 107.1 . . ?
H14A C14 H14B 106.8 . . ?
C15 C14 O6 120.8(19) 2_656 . ?
C15 C14 H14A 107.1 2_656 . ?
C15 C14 H14B 107.1 2_656 . ?
O6 C15 H15A 106.1 . . ?
O6 C15 H15B 106.1 . . ?
C14 C15 O6 125(2) 2_656 . ?
C14 C15 H15A 106.1 2_656 . ?
C14 C15 H15B 106.1 2_656 . ?
H15A C15 H15B 106.3 . . ?
H5A O5 H5B 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
Cu1 O2 C6 O1 178.1(3) . . . . ?
Cu1 O2 C6 C5 58.4(3) . . . . ?
Cu1 O2 C6 C7 -57.0(3) . . . . ?
Cu1 N1 C1 C2 -176.6(4) . . . . ?
Cu1 N1 C5 C4 176.2(4) . . . . ?
Cu1 N1 C5 C6 0.3(5) . . . . ?
Cu1 N2 C7 C6 0.7(5) . . . . ?
Cu1 N2 C7 C8 -179.3(3) . . . . ?
Cu1 N2 C11 C10 -179.7(4) . . . . ?
O1 C6 C7 N2 173.4(4) . . . . ?
O1 C6 C7 C8 -6.6(6) . . . . ?
O2 C6 C7 N2 46.8(5) . . . . ?
O2 C6 C7 C8 -133.3(4) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
N1 C5 C6 O1 -171.9(4) . . . . ?
N1 C5 C6 O2 -48.7(5) . . . . ?
N1 C5 C6 C7 67.3(5) . . . . ?
N2 C7 C8 C9 -1.6(7) . . . . ?
C1 N1 C5 C4 -1.5(8) . . . . ?
C1 N1 C5 C6 -177.4(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C5 C6 176.9(5) . . . . ?
C4 C5 C6 O1 12.1(6) . . . . ?
C4 C5 C6 O2 135.4(5) . . . . ?
C4 C5 C6 C7 -108.6(5) . . . . ?
C5 N1 C1 C2 0.9(8) . . . . ?
C5 C6 C7 N2 -67.5(5) . . . . ?
C5 C6 C7 C8 112.5(5) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
C7 N2 C11 C10 0.1(7) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 N2 -0.4(7) . . . . ?
C11 N2 C7 C6 -179.2(4) . . . . ?
C11 N2 C7 C8 0.8(7) . . . . ?
C16 O7 C17 C16 57.5(9) . . . 7_556 ?
C17 O7 C16 C17 -58.1(9) . . . 7_556 ?
C14 O6 C15 C14 7(4) . . . 2_656 ?
C15 O6 C14 C15 5(3) . . . 2_656 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
