# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zgy-1-1
_database_code_depnum_ccdc_archive 'CCDC 2177095'
loop_
_audit_author_name
_audit_author_address
ZGY
;Institute of Coal Chemistry
China
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2020-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br), C36 H30 N10 Ni O2'
_chemical_formula_sum            'C36 H30 Br2 N10 Ni O2'
_chemical_formula_weight         853.23
_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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 '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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.2287(5)
_cell_length_b                   17.2287(5)
_cell_length_c                   50.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14901.0(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.3380
_cell_measurement_theta_min      2.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -15.00   0.75    5.00    --  -11.59 -37.00 -30.00   92
  2  ω     51.00  87.00   0.75    5.00    --   11.74-178.00-180.00   48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398750000
_diffrn_orient_matrix_UB_12      0.0074210000
_diffrn_orient_matrix_UB_13      0.0024493000
_diffrn_orient_matrix_UB_21      0.0025863000
_diffrn_orient_matrix_UB_22      0.0345907000
_diffrn_orient_matrix_UB_23      -0.0075876000
_diffrn_orient_matrix_UB_31      -0.0099750000
_diffrn_orient_matrix_UB_32      -0.0209730000
_diffrn_orient_matrix_UB_33      -0.0116701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                2300
_reflns_number_total             3292
_reflns_odcompleteness_completeness 99.86
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.049
_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)+(0.1104P)²+85.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: Br1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C14(H14), C2(H2), C18(H18), C3(H3), C17(H17), C16(H16),
 C15(H15), C9(H9), C10(H10), C12(H12), C11(H11)
3.b X=CH2 refined with riding coordinates:
 O1(H1A,H1B)
;
_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
Br2 Br 0.750000 0.84523(6) 0.500000 0.0499(4) Uani 1 2 d S T P . .
Ni1 Ni 0.500000 0.750000 0.52255(2) 0.0366(4) Uani 1 2 d S T P . .
Br1 Br 0.53959(11) 0.69381(9) 0.44169(3) 0.0621(5) Uani 0.5 1 d . . P . .
N1 N 0.4655(3) 0.8667(3) 0.52449(11) 0.0413(13) Uani 1 1 d . . . . .
N4 N 0.6749(3) 0.8386(3) 0.57320(11) 0.0390(13) Uani 1 1 d . . . . .
O1 O 0.5781(3) 0.7758(4) 0.49272(10) 0.0627(15) Uani 1 1 d . . . . .
H1A H 0.590230 0.738652 0.479942 0.075 Uiso 1 1 calc R U . . .
H1B H 0.601091 0.824567 0.492037 0.075 Uiso 1 1 calc R U . . .
N2 N 0.5789(3) 0.7933(3) 0.54933(11) 0.0353(12) Uani 1 1 d . . . . .
N5 N 0.6329(3) 0.9026(3) 0.56543(12) 0.0426(14) Uani 1 1 d . . . . .
C13 C 0.7417(4) 0.8438(4) 0.59039(14) 0.0388(15) Uani 1 1 d . . . . .
C7 C 0.6424(4) 0.7744(4) 0.56327(12) 0.0361(15) Uani 1 1 d . . . . .
C5 C 0.5130(4) 0.9133(4) 0.53855(13) 0.0384(15) Uani 1 1 d . . . . .
C1 C 0.4030(4) 0.9000(4) 0.51301(15) 0.0514(19) Uani 1 1 d . . . . .
H1 H 0.369202 0.868331 0.503471 0.062 Uiso 1 1 calc R U . . .
N3 N 0.6231(5) 0.6498(4) 0.58230(15) 0.076(2) Uani 1 1 d . . . . .
C6 C 0.5765(4) 0.8719(4) 0.55132(13) 0.0390(15) Uani 1 1 d . . . . .
C4 C 0.5007(4) 0.9930(4) 0.54052(14) 0.0503(18) Uani 1 1 d . . . . .
H4 H 0.535095 1.024719 0.549776 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6722(4) 0.6951(4) 0.56859(16) 0.0511(19) Uani 1 1 d . . . . .
C14 C 0.7321(4) 0.8325(4) 0.61714(15) 0.0508(18) Uani 1 1 d . . . . .
H14 H 0.682935 0.823383 0.624127 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3865(4) 0.9768(5) 0.51456(16) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.342354 0.997027 0.506434 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8128(4) 0.8574(4) 0.57942(17) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.818107 0.864447 0.561145 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4354(5) 1.0233(5) 0.52816(16) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.425310 1.076256 0.529267 0.069 Uiso 1 1 calc R U . . .
C17 C 0.8778(5) 0.8605(5) 0.5961(2) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.926814 0.870025 0.589077 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8685(5) 0.8494(5) 0.6233(2) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.911337 0.851888 0.634532 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7961(5) 0.8348(5) 0.63370(17) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.790269 0.826352 0.651885 0.077 Uiso 1 1 calc R U . . .
C9 C 0.7426(5) 0.6736(5) 0.5614(2) 0.088(4) Uani 1 1 d . . . . .
H9 H 0.775460 0.706744 0.552052 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7658(7) 0.5973(7) 0.5685(4) 0.154(8) Uani 1 1 d . . . . .
H10 H 0.814527 0.579563 0.563329 0.185 Uiso 1 1 calc R U . . .
C12 C 0.6481(8) 0.5774(5) 0.5894(3) 0.118(5) Uani 1 1 d . . . . .
H12 H 0.615629 0.545423 0.599275 0.142 Uiso 1 1 calc R U . . .
C11 C 0.7197(10) 0.5512(7) 0.5822(4) 0.174(10) Uani 1 1 d . . . . .
H11 H 0.735780 0.501506 0.586838 0.208 Uiso 1 1 calc R U . . .


_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
Ni1 N1 2.099(6) . ?
Ni1 N1 2.099(6) 10_564 ?
Ni1 O1 2.061(5) . ?
Ni1 O1 2.061(5) 10_564 ?
Ni1 N2 2.052(5) . ?
Ni1 N2 2.052(5) 10_564 ?
Br1 Br1 2.369(4) 10_564 ?
N1 C5 1.346(9) . ?
N1 C1 1.350(8) . ?
N4 N5 1.375(7) . ?
N4 C13 1.442(8) . ?
N4 C7 1.336(8) . ?
O1 H1A 0.9300 . ?
O1 H1B 0.9300 . ?
N2 C7 1.338(8) . ?
N2 C6 1.359(8) . ?
N5 C6 1.313(8) . ?
C13 C14 1.367(10) . ?
C13 C18 1.364(10) . ?
C7 C8 1.484(9) . ?
C5 C6 1.456(9) . ?
C5 C4 1.392(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(11) . ?
N3 C8 1.341(11) . ?
N3 C12 1.366(11) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(10) . ?
C8 C9 1.320(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.349(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.400(11) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.386(13) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(12) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.418(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.32(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.36(2) . ?
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
N1 Ni1 N1 174.7(3) 10_564 . ?
O1 Ni1 N1 93.2(2) . 10_564 ?
O1 Ni1 N1 93.2(2) 10_564 . ?
O1 Ni1 N1 90.7(2) . . ?
O1 Ni1 N1 90.7(2) 10_564 10_564 ?
O1 Ni1 O1 86.8(3) 10_564 . ?
N2 Ni1 N1 97.5(2) 10_564 . ?
N2 Ni1 N1 79.0(2) 10_564 10_564 ?
N2 Ni1 N1 97.5(2) . 10_564 ?
N2 Ni1 N1 79.0(2) . . ?
N2 Ni1 O1 88.0(2) . . ?
N2 Ni1 O1 88.0(2) 10_564 10_564 ?
N2 Ni1 O1 170.6(2) . 10_564 ?
N2 Ni1 O1 170.6(2) 10_564 . ?
N2 Ni1 N2 98.2(3) 10_564 . ?
C5 N1 Ni1 115.1(4) . . ?
C5 N1 C1 117.1(6) . . ?
C1 N1 Ni1 127.8(5) . . ?
N5 N4 C13 122.7(5) . . ?
C7 N4 N5 109.8(5) . . ?
C7 N4 C13 127.5(5) . . ?
Ni1 O1 H1A 120.0 . . ?
Ni1 O1 H1B 120.0 . . ?
H1A O1 H1B 120.0 . . ?
C7 N2 Ni1 142.7(4) . . ?
C7 N2 C6 103.2(5) . . ?
C6 N2 Ni1 113.0(4) . . ?
C6 N5 N4 102.6(5) . . ?
C14 C13 N4 118.9(6) . . ?
C18 C13 N4 119.1(6) . . ?
C18 C13 C14 122.0(7) . . ?
N4 C7 N2 109.7(5) . . ?
N4 C7 C8 123.4(5) . . ?
N2 C7 C8 126.9(6) . . ?
N1 C5 C6 113.3(5) . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 C6 124.5(7) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(8) . . ?
C2 C1 H1 118.1 . . ?
C8 N3 C12 117.8(10) . . ?
N2 C6 C5 118.6(6) . . ?
N5 C6 N2 114.7(6) . . ?
N5 C6 C5 126.6(6) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 C5 117.6(8) . . ?
C3 C4 H4 121.2 . . ?
N3 C8 C7 114.3(7) . . ?
C9 C8 C7 121.8(8) . . ?
C9 C8 N3 123.8(8) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.7 . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(8) . . ?
C16 C17 H17 120.3 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(8) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.8(12) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(12) . . ?
C11 C10 H10 119.3 . . ?
N3 C12 H12 119.3 . . ?
N3 C12 C11 121.3(13) . . ?
C11 C12 H12 119.3 . . ?
C10 C11 C12 119.0(11) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?

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
Ni1 N1 C5 C6 -4.1(7) . . . . ?
Ni1 N1 C5 C4 176.3(5) . . . . ?
Ni1 N1 C1 C2 -177.6(5) . . . . ?
Ni1 N2 C7 N4 166.7(5) . . . . ?
Ni1 N2 C7 C8 -16.3(12) . . . . ?
Ni1 N2 C6 N5 -171.2(5) . . . . ?
Ni1 N2 C6 C5 10.1(7) . . . . ?
N1 C5 C6 N2 -4.0(9) . . . . ?
N1 C5 C6 N5 177.5(6) . . . . ?
N1 C5 C4 C3 2.3(10) . . . . ?
N1 C1 C2 C3 0.6(11) . . . . ?
N4 N5 C6 N2 -0.1(7) . . . . ?
N4 N5 C6 C5 178.5(6) . . . . ?
N4 C13 C14 C15 177.9(6) . . . . ?
N4 C13 C18 C17 -178.5(7) . . . . ?
N4 C7 C8 N3 115.6(7) . . . . ?
N4 C7 C8 C9 -61.4(11) . . . . ?
N2 C7 C8 N3 -61.1(10) . . . . ?
N2 C7 C8 C9 121.9(9) . . . . ?
N5 N4 C13 C14 95.3(8) . . . . ?
N5 N4 C13 C18 -86.7(8) . . . . ?
N5 N4 C7 N2 -0.9(7) . . . . ?
N5 N4 C7 C8 -178.1(6) . . . . ?
C13 N4 N5 C6 -177.2(6) . . . . ?
C13 N4 C7 N2 176.7(6) . . . . ?
C13 N4 C7 C8 -0.5(11) . . . . ?
C13 C14 C15 C16 1.0(12) . . . . ?
C13 C18 C17 C16 0.3(12) . . . . ?
C7 N4 N5 C6 0.6(7) . . . . ?
C7 N4 C13 C14 -82.1(9) . . . . ?
C7 N4 C13 C18 95.9(8) . . . . ?
C7 N2 C6 N5 -0.4(8) . . . . ?
C7 N2 C6 C5 -179.1(6) . . . . ?
C7 C8 C9 C10 177.5(9) . . . . ?
C5 N1 C1 C2 1.0(10) . . . . ?
C5 C4 C3 C2 -0.7(10) . . . . ?
C1 N1 C5 C6 177.0(6) . . . . ?
C1 N1 C5 C4 -2.5(9) . . . . ?
C1 C2 C3 C4 -0.7(11) . . . . ?
N3 C8 C9 C10 0.9(14) . . . . ?
N3 C12 C11 C10 1(2) . . . . ?
C6 N2 C7 N4 0.8(7) . . . . ?
C6 N2 C7 C8 177.9(7) . . . . ?
C6 C5 C4 C3 -177.1(6) . . . . ?
C4 C5 C6 N2 175.5(6) . . . . ?
C4 C5 C6 N5 -3.0(11) . . . . ?
C8 N3 C12 C11 -1.7(15) . . . . ?
C8 C9 C10 C11 -1.6(19) . . . . ?
C14 C13 C18 C17 -0.6(11) . . . . ?
C18 C13 C14 C15 -0.1(11) . . . . ?
C18 C17 C16 C15 0.6(13) . . . . ?
C17 C16 C15 C14 -1.2(13) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C12 N3 C8 C7 -176.2(7) . . . . ?
C12 N3 C8 C9 0.7(12) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.688
