# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_25
_database_code_depnum_ccdc_archive 'CCDC 1549822'
_audit_update_record             
;
2017-05-13 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2017-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C28 H16 N10 O8 Zn2)'
_chemical_formula_sum            'C14 H8 N5 O4 Zn'
_chemical_formula_weight         375.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.4279(13)
_cell_length_b                   11.6213(13)
_cell_length_c                   11.4696(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.424(13)
_cell_angle_gamma                90
_cell_volume                     1445.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    287(18)
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      3.7230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  90.00   1.00   50.00    --   18.81-178.00-150.00   30
  2  ω    -52.00  43.00   1.00   50.00    --   18.81 -77.00 -90.00   95
  3  ω    -66.00 -40.00   1.00   50.00    --  -19.74 -57.00-150.00   26
  4  ω     64.00  93.00   1.00   15.00    --   18.81  19.00 -30.00   29
  5  ω     -9.00  88.00   1.00   15.00    --   18.81  37.00  60.00   97
  6  ω     38.00  84.00   1.00   15.00    --   18.81 178.00 -90.00   46
  7  ω    -12.00  54.00   1.00   15.00    --   18.81 -99.00  30.00   66
  8  ω     41.00  75.00   1.00   15.00    --   18.81 178.00 -30.00   34
  9  ω     -2.00  34.00   1.00   15.00    --   18.81  19.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104291000
_diffrn_orient_matrix_UB_12      0.0208910000
_diffrn_orient_matrix_UB_13      -0.0606095000
_diffrn_orient_matrix_UB_21      -0.0330407000
_diffrn_orient_matrix_UB_22      0.0474451000
_diffrn_orient_matrix_UB_23      0.0128219000
_diffrn_orient_matrix_UB_31      0.0553709000
_diffrn_orient_matrix_UB_32      0.0322485000
_diffrn_orient_matrix_UB_33      0.0204291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1311
_reflns_number_total             1393
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.114
_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)+(0.0867P)²+19.7516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, O3}
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N1) = Uanis(O3)
4. Others
 Fixed Sof: N1(0.5) O3(0.5) N2(0.5) C1(0.25) C3(0.25) C5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.00152(7) 0.0000 0.83044(8) 0.0235(4) Uani 1 2 d S T P A .
O1 O -0.0596(5) -0.0927(6) 0.6540(6) 0.0676(16) Uani 1 1 d . U . . .
O2 O -0.1304(11) 0.0000 0.4823(11) 0.102(3) Uani 1 2 d S TU P . .
N1 N 0.0292(5) 0.1439(4) 0.9361(6) 0.0567(16) Uani 0.5 1 d . . . A 1
O3 O 0.0292(5) 0.1439(4) 0.9361(6) 0.0567(16) Uani 0.5 1 d . . . A 2
N2 N 0.0324(8) 0.2463(7) 0.9180(8) 0.0237(19) Uani 0.5 1 d . . . . .
N3 N 0.1888(6) 0.0000 0.8324(6) 0.0290(15) Uani 1 2 d S T P A .
N4 N 0.8060(6) 0.0000 0.8214(6) 0.0280(15) Uani 1 2 d S T P . .
N5 N -0.0839(9) 0.0000 0.5990(9) 0.059(2) Uani 1 2 d S TU P A .
C1 C 0.0000 0.1975(15) 1.0000 0.036(4) Uani 0.5 2 d S T P A .
C2 C 0.0000 0.3184(7) 1.0000 0.0275(17) Uani 1 2 d S T P A .
C3 C 0.0000 0.4362(12) 1.0000 0.023(3) Uani 0.5 2 d S T P . .
C4 C 0.0958(7) 0.5000 0.9759(8) 0.0285(17) Uani 1 2 d S T P A .
C5 C 0.0946(10) 0.6151(9) 0.9740(11) 0.027(2) Uani 0.5 1 d . . . . .
C6 C 0.2501(6) 0.0968(6) 0.8328(8) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.2095 0.1662 0.8327 0.064 Uiso 1 1 calc R . . A .
C7 C 0.3711(6) 0.1003(6) 0.8333(8) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.4098 0.1708 0.8341 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4341(7) 0.0000 0.8326(8) 0.0290(18) Uani 1 2 d S T P . .
C9 C 0.5635(7) 0.0000 0.8300(7) 0.0279(17) Uani 1 2 d S T P . .
C10 C 0.6262(5) 0.1011(5) 0.8271(6) 0.0369(15) Uani 1 1 d . . . . .
H10 H 0.5880 0.1716 0.8279 0.044 Uiso 1 1 calc R . . . .
C11 C 0.7453(5) 0.0974(5) 0.8229(6) 0.0364(15) Uani 1 1 d . . . . .
H11 H 0.7854 0.1667 0.8211 0.044 Uiso 1 1 calc R . . . .


_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
Zn1 O1 2.202(6) 6 ?
Zn1 O1 2.202(6) . ?
Zn1 N1 2.031(5) . ?
Zn1 N1 2.031(5) 6 ?
Zn1 O3 2.031(5) . ?
Zn1 O3 2.031(5) 6 ?
Zn1 N3 2.133(6) . ?
Zn1 N4 2.204(6) 1_455 ?
Zn1 N5 2.522(10) . ?
O1 N5 1.234(8) . ?
O2 N5 1.275(14) . ?
N1 N1 1.793(14) 2_557 ?
N1 N2 1.210(10) . ?
N1 C1 1.091(11) . ?
O3 O3 1.793(14) 2_557 ?
O3 C1 1.091(11) . ?
N2 C1 1.250(12) . ?
N2 C2 1.394(10) . ?
N2 C5 1.796(14) 6_565 ?
N3 C6 1.325(7) . ?
N3 C6 1.325(7) 6 ?
N4 Zn1 2.204(6) 1_655 ?
N4 C11 1.330(7) . ?
N4 C11 1.330(7) 6 ?
N5 O1 1.234(8) 6 ?
C1 N1 1.091(11) 2_557 ?
C1 O3 1.091(11) 2_557 ?
C1 N2 1.250(12) 2_557 ?
C1 C2 1.404(19) . ?
C2 N2 1.394(10) 2_557 ?
C2 C3 1.369(16) . ?
C2 C5 1.436(12) 6_565 ?
C2 C5 1.436(12) 5_567 ?
C3 C3 1.48(3) 5_567 ?
C3 C4 1.420(10) 5_567 ?
C3 C4 1.420(10) 6_565 ?
C3 C4 1.420(10) . ?
C3 C5 1.348(13) 6_565 ?
C3 C5 1.348(13) 5_567 ?
C4 C3 1.420(10) 5_567 ?
C4 C4 0.000(16) 6_565 ?
C4 C5 1.338(11) 6_565 ?
C4 C5 1.337(11) . ?
C5 N2 1.796(14) 6_565 ?
C5 C2 1.436(12) 5_567 ?
C5 C2 1.436(12) 6_565 ?
C5 C3 1.348(13) 5_567 ?
C5 C4 1.337(11) 6_565 ?
C6 H6 0.9300 . ?
C6 C7 1.381(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(8) . ?
C8 C7 1.372(8) 6 ?
C8 C9 1.488(11) . ?
C9 C10 1.382(7) . ?
C9 C10 1.382(7) 6 ?
C10 H10 0.9300 . ?
C10 C11 1.378(8) . ?
C11 H11 0.9300 . ?

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
O1 Zn1 O1 58.6(4) 6 . ?
O1 Zn1 N4 86.2(2) . 1_455 ?
O1 Zn1 N4 86.2(2) 6 1_455 ?
O1 Zn1 N5 29.31(18) 6 . ?
O1 Zn1 N5 29.31(18) . . ?
N1 Zn1 O1 153.6(3) . . ?
N1 Zn1 O1 95.1(3) 6 . ?
N1 Zn1 O1 153.6(3) 6 6 ?
N1 Zn1 O1 95.1(3) . 6 ?
N1 Zn1 N1 110.9(4) . 6 ?
N1 Zn1 N3 91.6(2) 6 . ?
N1 Zn1 N3 91.6(2) . . ?
N1 Zn1 N4 89.56(19) 6 1_455 ?
N1 Zn1 N4 89.56(19) . 1_455 ?
N1 Zn1 N5 124.29(19) 6 . ?
N1 Zn1 N5 124.29(19) . . ?
O3 Zn1 O1 153.6(3) 6 6 ?
O3 Zn1 O1 95.1(3) . 6 ?
O3 Zn1 O1 95.1(3) 6 . ?
O3 Zn1 O1 153.6(3) . . ?
O3 Zn1 O3 110.9(4) . 6 ?
O3 Zn1 N3 91.6(2) 6 . ?
O3 Zn1 N3 91.6(2) . . ?
O3 Zn1 N4 89.56(19) . 1_455 ?
O3 Zn1 N4 89.56(19) 6 1_455 ?
O3 Zn1 N5 124.29(19) . . ?
O3 Zn1 N5 124.29(19) 6 . ?
N3 Zn1 O1 92.0(2) . . ?
N3 Zn1 O1 92.0(2) . 6 ?
N3 Zn1 N4 178.0(2) . 1_455 ?
N3 Zn1 N5 93.7(3) . . ?
N4 Zn1 N5 84.3(3) 1_455 . ?
N5 O1 Zn1 89.8(6) . . ?
N1 N1 Zn1 117.4(2) 2_557 . ?
N2 N1 Zn1 135.6(7) . . ?
N2 N1 N1 100.3(5) . 2_557 ?
C1 N1 Zn1 148.0(8) . . ?
C1 N1 N1 34.8(8) . 2_557 ?
C1 N1 N2 65.6(9) . . ?
O3 O3 Zn1 117.4(2) 2_557 . ?
C1 O3 Zn1 148.0(8) . . ?
C1 O3 O3 34.8(8) . 2_557 ?
N1 N2 C1 52.6(8) . . ?
N1 N2 C2 116.5(8) . . ?
N1 N2 C5 148.3(9) . 6_565 ?
C1 N2 C2 63.9(9) . . ?
C1 N2 C5 108.4(10) . 6_565 ?
C2 N2 C5 51.6(5) . 6_565 ?
C6 N3 Zn1 121.8(3) . . ?
C6 N3 Zn1 121.8(3) 6 . ?
C6 N3 C6 116.3(7) 6 . ?
C11 N4 Zn1 121.6(3) 6 1_655 ?
C11 N4 Zn1 121.6(3) . 1_655 ?
C11 N4 C11 116.6(7) . 6 ?
O1 N5 Zn1 60.8(5) . . ?
O1 N5 Zn1 60.8(5) 6 . ?
O1 N5 O1 121.5(10) 6 . ?
O1 N5 O2 119.2(5) 6 . ?
O1 N5 O2 119.2(5) . . ?
O2 N5 Zn1 178.2(8) . . ?
N1 C1 N1 110.4(17) 2_557 . ?
N1 C1 N2 61.8(5) . . ?
N1 C1 N2 171.9(15) . 2_557 ?
N1 C1 N2 61.8(5) 2_557 2_557 ?
N1 C1 N2 171.9(15) 2_557 . ?
N1 C1 C2 124.8(8) 2_557 . ?
N1 C1 C2 124.8(8) . . ?
O3 C1 O3 110.4(17) 2_557 . ?
O3 C1 N2 171.9(15) 2_557 . ?
O3 C1 N2 61.8(5) . . ?
O3 C1 N2 171.9(15) . 2_557 ?
O3 C1 N2 61.8(5) 2_557 2_557 ?
O3 C1 C2 124.8(8) 2_557 . ?
O3 C1 C2 124.8(8) . . ?
N2 C1 N2 126.1(16) 2_557 . ?
N2 C1 C2 63.0(8) 2_557 . ?
N2 C1 C2 63.0(8) . . ?
N2 C2 N2 106.2(9) 2_557 . ?
N2 C2 C1 53.1(5) . . ?
N2 C2 C1 53.1(4) 2_557 . ?
N2 C2 C5 147.3(6) . 5_567 ?
N2 C2 C5 78.8(6) 2_557 5_567 ?
N2 C2 C5 78.8(6) . 6_565 ?
N2 C2 C5 147.3(6) 2_557 6_565 ?
C1 C2 C5 122.6(5) . 5_567 ?
C1 C2 C5 122.6(5) . 6_565 ?
C3 C2 N2 126.9(5) . . ?
C3 C2 N2 126.9(4) . 2_557 ?
C3 C2 C1 180.0 . . ?
C3 C2 C5 57.4(5) . 5_567 ?
C3 C2 C5 57.4(5) . 6_565 ?
C5 C2 C5 114.8(10) 6_565 5_567 ?
C2 C3 C3 180.0 . 5_567 ?
C2 C3 C4 121.5(5) . . ?
C2 C3 C4 121.5(5) . 5_567 ?
C2 C3 C4 121.5(5) . 6_565 ?
C4 C3 C3 58.5(5) 5_567 5_567 ?
C4 C3 C3 58.5(5) 6_565 5_567 ?
C4 C3 C3 58.5(5) . 5_567 ?
C4 C3 C4 117.0(10) 5_567 . ?
C4 C3 C4 0.0(6) . 6_565 ?
C4 C3 C4 117.0(10) 5_567 6_565 ?
C5 C3 C2 63.8(7) 6_565 . ?
C5 C3 C2 63.8(7) 5_567 . ?
C5 C3 C3 116.2(7) 5_567 5_567 ?
C5 C3 C3 116.2(7) 6_565 5_567 ?
C5 C3 C4 174.6(11) 5_567 6_565 ?
C5 C3 C4 57.7(5) 6_565 6_565 ?
C5 C3 C4 57.7(5) 5_567 5_567 ?
C5 C3 C4 174.6(11) 5_567 . ?
C5 C3 C4 174.6(11) 6_565 5_567 ?
C5 C3 C4 57.7(5) 6_565 . ?
C5 C3 C5 127.6(14) 5_567 6_565 ?
C3 C4 C3 63.0(10) . 5_567 ?
C4 C4 C3 0(10) 6_565 5_567 ?
C4 C4 C3 0(10) 6_565 . ?
C4 C4 C5 0(10) 6_565 6_565 ?
C4 C4 C5 0(10) 6_565 . ?
C5 C4 C3 58.4(7) . 5_567 ?
C5 C4 C3 121.4(9) . . ?
C5 C4 C3 58.4(7) 6_565 . ?
C5 C4 C3 121.4(9) 6_565 5_567 ?
C5 C4 C5 178.2(13) . 6_565 ?
C2 C5 N2 49.6(5) 5_567 6_565 ?
C2 C5 N2 49.6(5) 6_565 6_565 ?
C2 C5 C2 0.000(2) 6_565 5_567 ?
C3 C5 N2 102.7(8) 5_567 6_565 ?
C3 C5 C2 58.8(7) 5_567 6_565 ?
C3 C5 C2 58.8(7) 5_567 5_567 ?
C4 C5 N2 154.6(10) 6_565 6_565 ?
C4 C5 N2 154.6(10) . 6_565 ?
C4 C5 C2 122.7(9) 6_565 5_567 ?
C4 C5 C2 122.7(9) . 5_567 ?
C4 C5 C2 122.7(9) . 6_565 ?
C4 C5 C2 122.7(9) 6_565 6_565 ?
C4 C5 C3 63.8(8) 6_565 5_567 ?
C4 C5 C3 63.8(8) . 5_567 ?
C4 C5 C4 0.0(7) 6_565 . ?
N3 C6 H6 118.3 . . ?
N3 C6 C7 123.5(6) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C7 116.3(7) . 6 ?
C7 C8 C9 121.8(4) . . ?
C7 C8 C9 121.8(4) 6 . ?
C10 C9 C8 121.8(3) . . ?
C10 C9 C8 121.8(3) 6 . ?
C10 C9 C10 116.4(7) . 6 ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
N4 C11 C10 123.5(6) . . ?
N4 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.669
