# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_zcy1_sq
_database_code_depnum_ccdc_archive 'CCDC 2238624'
loop_
_audit_author_name
_audit_author_address
zcy
;Hubei Normal University
China
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H27 N5 O4 Zn, 2[C3H7NO], 3[H2O]'
_chemical_formula_sum            'C43 H47 N7 O9 Zn'
_chemical_formula_weight         871.24
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8021 0.5456 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.0817(7)
_cell_length_b                   14.4244(7)
_cell_length_c                   18.5339(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.1820(10)
_cell_angle_gamma                90
_cell_volume                     4231.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      51.84
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69031
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.977
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6369
_reflns_number_total             9878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00127(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1, C4, C8, O2, C6, O3, C3, O4, C5, N1, C7, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(H4)=Sof(N1A)=Sof(H1Aa)=Sof(H1Ab)=1-FVAR(1)
 Sof(N1)=Sof(H1a)=Sof(H1b)=Sof(H7)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C26(H26), C31(H31),
  C33(H33), C34(H34), C35(H35), C36(H36)
4.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N1A(H1Aa,H1Ab)
4.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.15471(2) 0.30344(2) 0.58384(2) 0.03892(12) Uani 1 1 d . . . . .
O1 O 0.10434(10) 0.33838(12) 0.67995(8) 0.0597(4) Uani 1 1 d . U . . .
O2 O 0.22332(11) 0.40494(12) 0.66687(9) 0.0684(5) Uani 1 1 d . U . . .
O3 O 0.11082(15) 0.58082(15) 1.01182(10) 0.0923(7) Uani 1 1 d . U . . .
O4 O 0.22153(15) 0.65531(14) 0.99159(11) 0.0925(6) Uani 1 1 d . U . . .
N1 N 0.0493(2) 0.4445(3) 0.92258(17) 0.1087(14) Uani 0.841(5) 1 d . U P A 1
H1A H 0.049078 0.469841 0.965721 0.130 Uiso 0.841(5) 1 calc R . P A 1
H1B H 0.011620 0.401931 0.905694 0.130 Uiso 0.841(5) 1 calc R . P A 1
N2 N 0.23930(10) 0.19857(11) 0.61329(9) 0.0403(4) Uani 1 1 d . . . . .
N3 N 0.35887(10) 0.11871(13) 0.62296(9) 0.0452(4) Uani 1 1 d . . . . .
N4 N 0.92711(9) 0.14989(12) 0.52456(9) 0.0416(4) Uani 1 1 d . . . . .
N5 N 1.05042(10) 0.22437(12) 0.53990(9) 0.0412(4) Uani 1 1 d . . . . .
C1 C 0.16530(15) 0.39284(16) 0.70231(12) 0.0521(5) Uani 1 1 d . U . . .
C2 C 0.16672(13) 0.44316(15) 0.77368(11) 0.0471(5) Uani 1 1 d . U . . .
C3 C 0.10723(15) 0.42518(17) 0.81550(12) 0.0547(5) Uani 1 1 d . U . . .
H3 H 0.064627 0.380663 0.798824 0.066 Uiso 1 1 calc R . . . .
C4 C 0.10665(16) 0.47042(18) 0.88284(13) 0.0600(6) Uani 1 1 d . U . . .
H4 H 0.065229 0.455641 0.911748 0.072 Uiso 0.159(5) 1 calc R . P A 2
C5 C 0.16825(16) 0.53740(16) 0.90615(12) 0.0558(5) Uani 1 1 d . U . . .
C6 C 0.22890(17) 0.55403(18) 0.86316(14) 0.0655(6) Uani 1 1 d . U . . .
H6 H 0.271625 0.598698 0.879074 0.079 Uiso 1 1 calc R . . . .
C7 C 0.22935(16) 0.50766(18) 0.79764(14) 0.0620(6) Uani 1 1 d . U . . .
H7 H 0.272118 0.519989 0.769541 0.074 Uiso 0.841(5) 1 calc R . P A 1
C8 C 0.1670(2) 0.59327(19) 0.97406(14) 0.0720(6) Uani 1 1 d . U . . .
C9 C 0.31166(12) 0.18964(15) 0.59075(12) 0.0449(5) Uani 1 1 d . . . . .
H9 H 0.329127 0.229187 0.555256 0.054 Uiso 1 1 calc R . . . .
C10 C 0.23820(12) 0.12839(14) 0.66470(10) 0.0399(4) Uani 1 1 d . . . . .
C11 C 0.17888(13) 0.10844(16) 0.70886(11) 0.0481(5) Uani 1 1 d . . . . .
H11 H 0.127970 0.142950 0.705012 0.058 Uiso 1 1 calc R . . . .
C12 C 0.19657(14) 0.03739(17) 0.75793(12) 0.0559(6) Uani 1 1 d . . . . .
H12 H 0.157494 0.022822 0.789148 0.067 Uiso 1 1 calc R . . . .
C13 C 0.27121(15) -0.01454(17) 0.76322(12) 0.0569(6) Uani 1 1 d . . . . .
H13 H 0.280867 -0.064157 0.797383 0.068 Uiso 1 1 calc R . . . .
C14 C 0.33063(14) 0.00431(16) 0.72048(12) 0.0524(5) Uani 1 1 d . . . . .
H14 H 0.381246 -0.030727 0.724327 0.063 Uiso 1 1 calc R . . . .
C15 C 0.31289(12) 0.07736(14) 0.67125(11) 0.0417(5) Uani 1 1 d . . . . .
C16 C 0.44319(12) 0.09987(15) 0.61206(11) 0.0460(5) Uani 1 1 d . . . . .
C17 C 0.46824(13) 0.00948(15) 0.60000(12) 0.0470(5) Uani 1 1 d . . . . .
H17 H 0.430651 -0.040837 0.602202 0.056 Uiso 1 1 calc R . . . .
C18 C 0.54866(12) -0.00653(15) 0.58471(11) 0.0450(5) Uani 1 1 d . . . . .
H18 H 0.566809 -0.067788 0.576809 0.054 Uiso 1 1 calc R . . . .
C19 C 0.60183(12) 0.06821(15) 0.58119(11) 0.0427(5) Uani 1 1 d . . . . .
C20 C 0.57649(12) 0.15801(15) 0.59577(12) 0.0463(5) Uani 1 1 d . . . . .
C21 C 0.49686(13) 0.17411(16) 0.61165(12) 0.0489(5) Uani 1 1 d . . . . .
H21 H 0.479646 0.234947 0.622033 0.059 Uiso 1 1 calc R . . . .
C22 C 0.68801(12) 0.07402(14) 0.56410(11) 0.0419(5) Uani 1 1 d . . . . .
C23 C 0.74037(12) 0.00662(15) 0.54332(11) 0.0455(5) Uani 1 1 d . . . . .
H23 H 0.722613 -0.056215 0.538209 0.055 Uiso 1 1 calc R . . . .
C24 C 0.81912(12) 0.03279(15) 0.53016(11) 0.0459(5) Uani 1 1 d . . . . .
H24 H 0.855687 -0.012488 0.515509 0.055 Uiso 1 1 calc R . . . .
C25 C 0.84513(12) 0.12415(15) 0.53811(11) 0.0427(5) Uani 1 1 d . . . . .
C26 C 0.79335(12) 0.19213(15) 0.55925(12) 0.0460(5) Uani 1 1 d . . . . .
H26 H 0.811705 0.254735 0.564771 0.055 Uiso 1 1 calc R . . . .
C27 C 0.71420(12) 0.16656(15) 0.57214(12) 0.0442(5) Uani 1 1 d . . . . .
C28 C 0.64618(13) 0.22801(16) 0.59280(13) 0.0531(6) Uani 1 1 d . . . . .
C29 C 0.61792(18) 0.3015(2) 0.5334(2) 0.0857(10) Uani 1 1 d . . . . .
H29A H 0.603441 0.271165 0.485528 0.129 Uiso 1 1 calc GR . . . .
H29B H 0.663954 0.345737 0.532448 0.129 Uiso 1 1 calc GR . . . .
H29C H 0.568343 0.334419 0.544438 0.129 Uiso 1 1 calc GR . . . .
C30 C 0.67394(15) 0.2718(2) 0.66762(17) 0.0743(8) Uani 1 1 d . . . . .
H30A H 0.627757 0.309481 0.680080 0.111 Uiso 1 1 calc GR . . . .
H30B H 0.723341 0.311291 0.666633 0.111 Uiso 1 1 calc GR . . . .
H30C H 0.688654 0.223052 0.704463 0.111 Uiso 1 1 calc GR . . . .
C31 C 0.98304(12) 0.20510(15) 0.56828(11) 0.0431(5) Uani 1 1 d . . . . .
H31 H 0.974400 0.227502 0.614588 0.052 Uiso 1 1 calc R . . . .
C32 C 0.96182(12) 0.13128(14) 0.46217(10) 0.0404(5) Uani 1 1 d . . . . .
C33 C 0.93302(14) 0.08030(16) 0.39982(12) 0.0531(6) Uani 1 1 d . . . . .
H33 H 0.880868 0.047755 0.393336 0.064 Uiso 1 1 calc R . . . .
C34 C 0.98406(15) 0.07916(18) 0.34744(13) 0.0608(6) Uani 1 1 d . . . . .
H34 H 0.967150 0.043826 0.304071 0.073 Uiso 1 1 calc R . . . .
C35 C 1.05977(15) 0.12833(17) 0.35623(12) 0.0569(6) Uani 1 1 d . . . . .
H35 H 1.092359 0.126668 0.318200 0.068 Uiso 1 1 calc R . . . .
C36 C 1.08872(13) 0.17927(15) 0.41847(12) 0.0468(5) Uani 1 1 d . . . . .
H36 H 1.140500 0.212461 0.424338 0.056 Uiso 1 1 calc R . . . .
C37 C 1.03836(12) 0.17973(14) 0.47237(10) 0.0391(4) Uani 1 1 d . . . . .
N1A N 0.2903(10) 0.5214(12) 0.7680(9) 0.093(6) Uani 0.159(5) 1 d . . P A 2
H1AA H 0.296413 0.489241 0.728895 0.112 Uiso 0.159(5) 1 calc R . P A 2
H1AB H 0.328160 0.563352 0.785739 0.112 Uiso 0.159(5) 1 calc R . P A 2


_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 2.1434(15) . ?
Zn1 O2 2.2647(18) . ?
Zn1 O3 2.176(2) 4_565 ?
Zn1 O4 2.254(2) 4_565 ?
Zn1 N2 2.0430(16) . ?
Zn1 N5 2.0721(16) 1_455 ?
Zn1 C8 2.558(3) 4_565 ?
O1 C1 1.267(3) . ?
O2 C1 1.245(3) . ?
O3 C8 1.250(4) . ?
O4 C8 1.255(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C4 1.332(3) . ?
N2 C9 1.310(2) . ?
N2 C10 1.393(2) . ?
N3 C9 1.349(3) . ?
N3 C15 1.392(2) . ?
N3 C16 1.432(2) . ?
N4 C25 1.434(2) . ?
N4 C31 1.357(3) . ?
N4 C32 1.396(2) . ?
N5 C31 1.315(2) . ?
N5 C37 1.390(2) . ?
C1 C2 1.505(3) . ?
C2 C3 1.358(3) . ?
C2 C7 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C5 C6 1.385(3) . ?
C5 C8 1.498(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 N1A 1.222(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.366(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 C20 1.399(3) . ?
C19 C22 1.478(3) . ?
C20 C21 1.383(3) . ?
C20 C28 1.517(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 C27 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 C28 1.509(3) . ?
C28 C29 1.538(4) . ?
C28 C30 1.518(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 C37 1.399(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.377(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?

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 O2 59.57(6) . . ?
O1 Zn1 O3 101.54(7) . 4_565 ?
O1 Zn1 O4 150.36(8) . 4_565 ?
O1 Zn1 C8 128.16(9) . 4_565 ?
O2 Zn1 C8 93.84(7) . 4_565 ?
O3 Zn1 O2 89.26(7) 4_565 . ?
O3 Zn1 O4 58.58(8) 4_565 4_565 ?
O3 Zn1 C8 29.23(9) 4_565 4_565 ?
O4 Zn1 O2 96.00(7) 4_565 . ?
O4 Zn1 C8 29.37(9) 4_565 4_565 ?
N2 Zn1 O1 106.48(6) . . ?
N2 Zn1 O2 94.34(6) . . ?
N2 Zn1 O3 149.37(8) . 4_565 ?
N2 Zn1 O4 90.80(7) . 4_565 ?
N2 Zn1 N5 98.74(7) . 1_455 ?
N2 Zn1 C8 120.16(9) . 4_565 ?
N5 Zn1 O1 93.29(6) 1_455 . ?
N5 Zn1 O2 152.38(6) 1_455 . ?
N5 Zn1 O3 91.66(7) 1_455 4_565 ?
N5 Zn1 O4 107.97(7) 1_455 4_565 ?
N5 Zn1 C8 100.32(7) 1_455 4_565 ?
C1 O1 Zn1 91.91(14) . . ?
C1 O2 Zn1 86.99(15) . . ?
C8 O3 Zn1 92.57(19) . 4_566 ?
C8 O4 Zn1 88.8(2) . 4_566 ?
H1A N1 H1B 120.0 . . ?
C4 N1 H1A 120.0 . . ?
C4 N1 H1B 120.0 . . ?
C9 N2 Zn1 125.07(14) . . ?
C9 N2 C10 105.44(16) . . ?
C10 N2 Zn1 129.24(12) . . ?
C9 N3 C15 106.75(16) . . ?
C9 N3 C16 123.68(17) . . ?
C15 N3 C16 129.30(17) . . ?
C31 N4 C25 125.45(16) . . ?
C31 N4 C32 106.72(15) . . ?
C32 N4 C25 127.58(16) . . ?
C31 N5 Zn1 128.76(13) . 1_655 ?
C31 N5 C37 105.57(16) . . ?
C37 N5 Zn1 125.67(12) . 1_655 ?
O1 C1 C2 118.5(2) . . ?
O2 C1 O1 121.5(2) . . ?
O2 C1 C2 120.0(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C7 119.4(2) . . ?
C7 C2 C1 120.2(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
N1 C4 C3 118.2(3) . . ?
N1 C4 C5 123.1(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C8 121.2(2) . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C8 120.4(2) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(2) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 119.2(2) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
N1A C7 C2 124.1(8) . . ?
N1A C7 C6 116.4(8) . . ?
O3 C8 Zn1 58.20(14) . 4_566 ?
O3 C8 O4 119.9(3) . . ?
O3 C8 C5 120.8(3) . . ?
O4 C8 Zn1 61.78(15) . 4_566 ?
O4 C8 C5 119.3(3) . . ?
C5 C8 Zn1 175.17(18) . 4_566 ?
N2 C9 N3 113.31(18) . . ?
N2 C9 H9 123.3 . . ?
N3 C9 H9 123.3 . . ?
N2 C10 C15 109.14(16) . . ?
C11 C10 N2 130.20(19) . . ?
C11 C10 C15 120.56(19) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 121.8 . . ?
C13 C14 C15 116.5(2) . . ?
C15 C14 H14 121.8 . . ?
N3 C15 C10 105.37(17) . . ?
C14 C15 N3 132.54(19) . . ?
C14 C15 C10 122.04(18) . . ?
C17 C16 N3 120.51(19) . . ?
C21 C16 N3 117.62(19) . . ?
C21 C16 C17 121.84(18) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 120.57(18) . . ?
C18 C19 C22 131.66(18) . . ?
C20 C19 C22 107.77(17) . . ?
C19 C20 C28 111.54(17) . . ?
C21 C20 C19 120.59(19) . . ?
C21 C20 C28 127.9(2) . . ?
C16 C21 C20 118.4(2) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C19 131.25(19) . . ?
C23 C22 C27 120.85(18) . . ?
C27 C22 C19 107.90(17) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.68(19) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 N4 119.89(17) . . ?
C24 C25 C26 121.23(18) . . ?
C26 C25 N4 118.88(19) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.43(19) . . ?
C27 C26 H26 120.8 . . ?
C22 C27 C28 111.67(17) . . ?
C26 C27 C22 120.24(18) . . ?
C26 C27 C28 128.1(2) . . ?
C20 C28 C29 110.98(19) . . ?
C20 C28 C30 110.1(2) . . ?
C27 C28 C20 101.05(18) . . ?
C27 C28 C29 111.1(2) . . ?
C27 C28 C30 111.54(19) . . ?
C30 C28 C29 111.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31 123.5 . . ?
N5 C31 N4 113.02(17) . . ?
N5 C31 H31 123.5 . . ?
N4 C32 C37 105.25(16) . . ?
C33 C32 N4 132.26(18) . . ?
C33 C32 C37 122.47(18) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.3(2) . . ?
C34 C33 H33 121.8 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 121.9(2) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 121.6 . . ?
C35 C36 C37 116.7(2) . . ?
C37 C36 H36 121.6 . . ?
N5 C37 C32 109.42(16) . . ?
N5 C37 C36 129.92(19) . . ?
C36 C37 C32 120.65(19) . . ?
C7 N1A H1AA 120.0 . . ?
C7 N1A H1AB 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.88 1.99 2.647(4) 129.9 . yes
N1A H1AA O2 0.88 1.92 2.604(17) 132.8 . yes

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
Zn1 O1 C1 O2 -0.1(2) . . . . ?
Zn1 O1 C1 C2 -179.82(17) . . . . ?
Zn1 O2 C1 O1 0.1(2) . . . . ?
Zn1 O2 C1 C2 179.81(18) . . . . ?
Zn1 O3 C8 O4 3.1(3) 4_566 . . . ?
Zn1 O3 C8 C5 -174.5(2) 4_566 . . . ?
Zn1 O4 C8 O3 -3.0(2) 4_566 . . . ?
Zn1 O4 C8 C5 174.6(2) 4_566 . . . ?
Zn1 N2 C9 N3 174.84(13) . . . . ?
Zn1 N2 C10 C11 1.8(3) . . . . ?
Zn1 N2 C10 C15 -174.62(13) . . . . ?
Zn1 N5 C31 N4 -179.18(13) 1_655 . . . ?
Zn1 N5 C37 C32 178.49(13) 1_655 . . . ?
Zn1 N5 C37 C36 -2.6(3) 1_655 . . . ?
O1 C1 C2 C3 4.7(3) . . . . ?
O1 C1 C2 C7 -175.9(2) . . . . ?
O2 C1 C2 C3 -175.0(2) . . . . ?
O2 C1 C2 C7 4.4(3) . . . . ?
N1 C4 C5 C6 175.0(3) . . . . ?
N1 C4 C5 C8 -7.7(4) . . . . ?
N2 C10 C11 C12 -176.4(2) . . . . ?
N2 C10 C15 N3 0.3(2) . . . . ?
N2 C10 C15 C14 177.96(19) . . . . ?
N3 C16 C17 C18 175.76(18) . . . . ?
N3 C16 C21 C20 -175.25(19) . . . . ?
N4 C25 C26 C27 179.93(18) . . . . ?
N4 C32 C33 C34 178.2(2) . . . . ?
N4 C32 C37 N5 1.5(2) . . . . ?
N4 C32 C37 C36 -177.60(18) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
C1 C2 C7 N1A -7.4(11) . . . . ?
C2 C3 C4 N1 -175.8(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
C3 C2 C7 N1A 171.9(11) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
C3 C4 C5 C8 175.1(2) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C4 C5 C8 O3 0.4(4) . . . . ?
C4 C5 C8 O4 -177.2(2) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
C5 C6 C7 N1A -173.1(10) . . . . ?
C6 C5 C8 O3 177.6(2) . . . . ?
C6 C5 C8 O4 0.0(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C8 C5 C6 C7 -176.2(2) . . . . ?
C9 N2 C10 C11 176.1(2) . . . . ?
C9 N2 C10 C15 -0.3(2) . . . . ?
C9 N3 C15 C10 -0.1(2) . . . . ?
C9 N3 C15 C14 -177.5(2) . . . . ?
C9 N3 C16 C17 -135.7(2) . . . . ?
C9 N3 C16 C21 42.3(3) . . . . ?
C10 N2 C9 N3 0.2(2) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C10 C15 N3 -176.56(18) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 N3 176.2(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C15 N3 C9 N2 0.0(2) . . . . ?
C15 N3 C16 C17 51.2(3) . . . . ?
C15 N3 C16 C21 -130.8(2) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C16 N3 C9 N2 -174.51(18) . . . . ?
C16 N3 C15 C10 173.90(19) . . . . ?
C16 N3 C15 C14 -3.4(4) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C17 C18 C19 C20 2.6(3) . . . . ?
C17 C18 C19 C22 -177.8(2) . . . . ?
C18 C19 C20 C21 -2.1(3) . . . . ?
C18 C19 C20 C28 176.89(19) . . . . ?
C18 C19 C22 C23 3.2(4) . . . . ?
C18 C19 C22 C27 -176.9(2) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C19 C20 C28 C27 1.7(2) . . . . ?
C19 C20 C28 C29 119.5(2) . . . . ?
C19 C20 C28 C30 -116.3(2) . . . . ?
C19 C22 C23 C24 179.5(2) . . . . ?
C19 C22 C27 C26 -179.89(19) . . . . ?
C19 C22 C27 C28 -1.7(3) . . . . ?
C20 C19 C22 C23 -177.2(2) . . . . ?
C20 C19 C22 C27 2.7(2) . . . . ?
C21 C16 C17 C18 -2.1(3) . . . . ?
C21 C20 C28 C27 -179.4(2) . . . . ?
C21 C20 C28 C29 -61.6(3) . . . . ?
C21 C20 C28 C30 62.6(3) . . . . ?
C22 C19 C20 C21 178.2(2) . . . . ?
C22 C19 C20 C28 -2.8(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C27 C28 C20 0.1(2) . . . . ?
C22 C27 C28 C29 -117.7(2) . . . . ?
C22 C27 C28 C30 117.1(2) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
C23 C22 C27 C28 178.3(2) . . . . ?
C23 C24 C25 N4 179.71(18) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 N4 C31 N5 -174.30(18) . . . . ?
C25 N4 C32 C33 -4.9(4) . . . . ?
C25 N4 C32 C37 173.40(18) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C25 C26 C27 C28 -177.6(2) . . . . ?
C26 C27 C28 C20 178.1(2) . . . . ?
C26 C27 C28 C29 60.3(3) . . . . ?
C26 C27 C28 C30 -64.9(3) . . . . ?
C27 C22 C23 C24 -0.4(3) . . . . ?
C28 C20 C21 C16 -179.4(2) . . . . ?
C31 N4 C25 C24 -133.9(2) . . . . ?
C31 N4 C25 C26 45.9(3) . . . . ?
C31 N4 C32 C33 -179.4(2) . . . . ?
C31 N4 C32 C37 -1.1(2) . . . . ?
C31 N5 C37 C32 -1.3(2) . . . . ?
C31 N5 C37 C36 177.7(2) . . . . ?
C32 N4 C25 C24 52.6(3) . . . . ?
C32 N4 C25 C26 -127.6(2) . . . . ?
C32 N4 C31 N5 0.3(2) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C32 C37 N5 179.95(19) . . . . ?
C33 C32 C37 C36 0.9(3) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 N5 -179.6(2) . . . . ?
C35 C36 C37 C32 -0.8(3) . . . . ?
C37 N5 C31 N4 0.6(2) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 454 electrons were 
found in a volume of 1499Å^3 in 2 voids. 
This is consistent with the presence of 
2[C3H7NO], 3[H2O] per formula unit 
which account for 440.0 electrons.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.156 0.750 22 6 ?
2 0.454 0.500 0.183 1455 442 2C3H7NO,3H2O
3 0.000 0.844 0.250 22 6 ?

_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_BBDF
_database_code_depnum_ccdc_archive 'CCDC 2247991'
loop_
_audit_author_name
_audit_author_address
'zheng chunyang'
;Hubei Normal University
China
;
_audit_update_record             
;
2023-03-12 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 N4'
_chemical_formula_sum            'C29 H22 N4'
_chemical_formula_weight         426.50
_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 0.0181 0.0091 '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 0.0311 0.0180 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5924(3)
_cell_length_b                   7.63980(10)
_cell_length_c                   14.9603(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7900(10)
_cell_angle_gamma                90
_cell_volume                     2183.73(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0050
_cell_measurement_theta_min      4.2050
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10693
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.163
_diffrn_reflns_theta_min         4.629
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00 120.00   0.50    0.20    --   43.99   9.00 -29.00  206
  2  ω     37.00 149.00   0.50    0.25    --   96.32   9.00 -29.00  224
  3  ω     54.00 113.00   0.50    0.25    --   96.32-117.00  30.00  118
  4  ω     38.00 110.00   0.50    0.25    --   96.32 -33.00 -30.00  144
  5  ω     32.00  71.00   0.50    0.20    --   43.99  32.00  30.00   78
  6  ω    -12.00  14.00   0.50    0.20    --  -42.11   9.00 -29.00   52
  7  ω    -42.00 -17.00   0.50    0.25    --  -94.45   9.00 -29.00   50
  8  ω    -59.00  -9.00   0.50    0.20    --  -42.11  43.00 -90.00  100
  9  ω    -51.00 -26.00   0.50    0.25    --  -94.45  77.00 -90.00   50
 10  ω   -103.00 -48.00   0.50    0.25    --  -94.45   9.00 -29.00  110
 11  ω   -106.00 -29.00   0.50    0.25    --  -94.45  33.00 -60.00  154
 12  ω    -73.00 -19.00   0.50    0.20    --  -42.11 138.00   0.00  108
 13  ω    -80.00   2.00   0.50    0.20    --  -42.11 104.00  90.00  164
 14  ω    -69.00 -29.00   0.50    0.25    --  -94.45  50.00 120.00   80
 15  ω    -91.00 -27.00   0.50    0.25    --  -94.45 117.00  90.00  128
 16  ω    -87.00 -62.00   0.50    0.20    --  -42.11  -9.00 156.00   50
 17  ω     34.00  62.00   0.50    0.20    --   43.99  32.00 -90.00   56
 18  ω     29.00 105.00   0.50    0.25    --   96.32 -33.00-120.00  152
 19  ω    115.00 160.00   0.50    0.25    --   96.32  33.00-180.00   90
 20  ω     -1.00  24.00   0.50    0.20    --  -42.11  32.00-180.00   50
 21  ω   -117.00 -71.00   0.50    0.25    --  -94.45  77.00 -90.00   92
 22  ω   -154.00 -73.00   0.50    0.25    --  -94.45 -59.00   0.00  162
 23  ω   -114.00 -36.00   0.50    0.25    --  -94.45  77.00 120.00  156
 24  ω    -24.00   2.00   0.50    0.20    --   43.99  -9.00 156.00   52
 25  ω     57.00  82.00   0.50    0.25    --   96.32  -9.00 156.00   50
 26  ω     84.00 109.00   0.50    0.20    --   43.99 138.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266190000
_diffrn_orient_matrix_UB_12      0.0109972000
_diffrn_orient_matrix_UB_13      -0.0893188000
_diffrn_orient_matrix_UB_21      -0.0758159000
_diffrn_orient_matrix_UB_22      0.0223009000
_diffrn_orient_matrix_UB_23      -0.0551981000
_diffrn_orient_matrix_UB_31      0.0070234000
_diffrn_orient_matrix_UB_32      0.2000726000
_diffrn_orient_matrix_UB_33      0.0110563000
_diffrn_oxdiff_digest_frames     
;
0125758b6d70ac028269a48790dd3a1a5502726b84a
;
_diffrn_oxdiff_digest_hkl        
;
01d42f21155f546ac94dab4e1865df0f7a2182
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3311
_reflns_number_total             3954
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.198
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.070
_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)+(0.0667P)²+0.2186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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
N1 N -0.05660(7) 0.6740(2) 0.52829(9) 0.0630(4) Uani 1 1 d . . . . .
N2 N 0.03172(6) 0.74603(18) 0.46178(8) 0.0541(3) Uani 1 1 d . . . . .
N3 N 0.59482(8) 0.9126(2) 0.30593(9) 0.0688(4) Uani 1 1 d . . . . .
N4 N 0.49909(6) 0.83394(17) 0.35537(8) 0.0509(3) Uani 1 1 d . . . . .
C1 C 0.20329(7) 0.72516(19) 0.39901(9) 0.0462(3) Uani 1 1 d . . . . .
C2 C 0.13600(8) 0.6800(2) 0.40438(10) 0.0507(4) Uani 1 1 d . . . . .
H2 H 0.114397 0.580981 0.374758 0.061 Uiso 1 1 calc R . . . .
C3 C 0.10138(8) 0.7875(2) 0.45558(10) 0.0510(4) Uani 1 1 d . . . . .
C4 C 0.13321(8) 0.9337(2) 0.50109(10) 0.0552(4) Uani 1 1 d . . . . .
H4 H 0.109306 1.001916 0.535630 0.066 Uiso 1 1 calc R . . . .
C5 C 0.20049(8) 0.9789(2) 0.49539(10) 0.0540(4) Uani 1 1 d . . . . .
H5 H 0.222202 1.076828 0.526062 0.065 Uiso 1 1 calc R . . . .
C6 C 0.23506(7) 0.87566(19) 0.44315(9) 0.0464(3) Uani 1 1 d . . . . .
C7 C 0.30487(7) 0.89168(19) 0.42459(9) 0.0457(3) Uani 1 1 d . . . . .
C8 C 0.31700(7) 0.74728(19) 0.37264(9) 0.0453(3) Uani 1 1 d . . . . .
C9 C 0.38076(7) 0.7261(2) 0.34899(9) 0.0481(3) Uani 1 1 d . . . . .
H9 H 0.389183 0.629693 0.315059 0.058 Uiso 1 1 calc R . . . .
C10 C 0.43215(7) 0.8528(2) 0.37720(9) 0.0473(3) Uani 1 1 d . . . . .
C11 C 0.41925(8) 0.9997(2) 0.42557(10) 0.0514(4) Uani 1 1 d . . . . .
H11 H 0.453705 1.084790 0.441812 0.062 Uiso 1 1 calc R . . . .
C12 C 0.35588(8) 1.02032(19) 0.44970(10) 0.0504(4) Uani 1 1 d . . . . .
H12 H 0.347271 1.118559 0.482238 0.060 Uiso 1 1 calc R . . . .
C13 C 0.25279(7) 0.62921(19) 0.35002(9) 0.0458(3) Uani 1 1 d . . . . .
C14 C 0.22297(9) 0.6185(2) 0.24618(10) 0.0602(4) Uani 1 1 d . . . . .
H14A H 0.181679 0.546892 0.234344 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.257290 0.567921 0.217014 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.211313 0.733923 0.222295 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.26943(9) 0.4440(2) 0.38858(12) 0.0607(4) Uani 1 1 d . . . . .
H15A H 0.289491 0.450787 0.453125 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.302075 0.388986 0.358151 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.227123 0.376313 0.378563 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.00817(9) 0.7241(2) 0.54072(11) 0.0596(4) Uani 1 1 d . . . . .
H16 H 0.036326 0.743483 0.598611 0.071 Uiso 1 1 calc R . . . .
C17 C -0.07900(8) 0.6598(2) 0.43351(11) 0.0554(4) Uani 1 1 d . . . . .
C18 C -0.14385(9) 0.6107(2) 0.38046(13) 0.0664(5) Uani 1 1 d . . . . .
H18 H -0.180527 0.580014 0.407584 0.080 Uiso 1 1 calc R . . . .
C19 C -0.15206(10) 0.6088(3) 0.28699(14) 0.0741(5) Uani 1 1 d . . . . .
H19 H -0.194907 0.575534 0.250470 0.089 Uiso 1 1 calc R . . . .
C20 C -0.09764(10) 0.6557(3) 0.24545(13) 0.0771(6) Uani 1 1 d . . . . .
H20 H -0.105105 0.653486 0.181872 0.093 Uiso 1 1 calc R . . . .
C21 C -0.03326(9) 0.7050(3) 0.29629(12) 0.0680(5) Uani 1 1 d . . . . .
H21 H 0.002941 0.737352 0.268656 0.082 Uiso 1 1 calc R . . . .
C22 C -0.02484(8) 0.7044(2) 0.39091(10) 0.0531(4) Uani 1 1 d . . . . .
C23 C 0.53459(9) 0.9616(2) 0.32059(11) 0.0611(4) Uani 1 1 d . . . . .
H23 H 0.517166 1.074423 0.308387 0.073 Uiso 1 1 calc R . . . .
C24 C 0.54191(7) 0.6859(2) 0.36472(9) 0.0490(4) Uani 1 1 d . . . . .
C25 C 0.53529(8) 0.5193(2) 0.39783(10) 0.0565(4) Uani 1 1 d . . . . .
H25 H 0.496077 0.485919 0.419100 0.068 Uiso 1 1 calc R . . . .
C26 C 0.58981(9) 0.4050(3) 0.39773(12) 0.0679(5) Uani 1 1 d . . . . .
H26 H 0.587676 0.292464 0.420601 0.082 Uiso 1 1 calc R . . . .
C27 C 0.64780(10) 0.4538(3) 0.36435(12) 0.0750(5) Uani 1 1 d . . . . .
H27 H 0.683090 0.372392 0.364291 0.090 Uiso 1 1 calc R . . . .
C28 C 0.65418(9) 0.6186(3) 0.33159(12) 0.0732(5) Uani 1 1 d . . . . .
H28 H 0.693117 0.650125 0.309234 0.088 Uiso 1 1 calc R . . . .
C29 C 0.60068(8) 0.7380(2) 0.33269(10) 0.0577(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
N1 C16 1.299(2) . ?
N1 C17 1.393(2) . ?
N2 C3 1.4240(19) . ?
N2 C16 1.3699(19) . ?
N2 C22 1.390(2) . ?
N3 C23 1.302(2) . ?
N3 C29 1.390(2) . ?
N4 C10 1.4273(19) . ?
N4 C23 1.366(2) . ?
N4 C24 1.397(2) . ?
C1 C2 1.382(2) . ?
C1 C6 1.401(2) . ?
C1 C13 1.5263(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(2) . ?
C3 C4 1.383(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(2) . ?
C6 C7 1.460(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.393(2) . ?
C8 C9 1.3812(19) . ?
C8 C13 1.524(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(2) . ?
C10 C11 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.536(2) . ?
C13 C15 1.536(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18 1.392(2) . ?
C17 C22 1.396(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(2) . ?
C24 C29 1.399(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(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
C16 N1 C17 104.27(13) . . ?
C16 N2 C3 126.44(13) . . ?
C16 N2 C22 105.41(13) . . ?
C22 N2 C3 127.93(12) . . ?
C23 N3 C29 104.35(14) . . ?
C23 N4 C10 125.88(14) . . ?
C23 N4 C24 105.73(13) . . ?
C24 N4 C10 128.39(12) . . ?
C2 C1 C6 120.48(13) . . ?
C2 C1 C13 128.59(13) . . ?
C6 C1 C13 110.93(12) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.06(14) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 N2 119.58(14) . . ?
C4 C3 N2 118.80(13) . . ?
C4 C3 C2 121.61(14) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.20(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.91(14) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 108.44(12) . . ?
C5 C6 C1 120.69(14) . . ?
C5 C6 C7 130.85(14) . . ?
C8 C7 C6 108.72(13) . . ?
C12 C7 C6 130.88(13) . . ?
C12 C7 C8 120.40(14) . . ?
C7 C8 C13 110.89(12) . . ?
C9 C8 C7 120.58(13) . . ?
C9 C8 C13 128.53(13) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.37(14) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 N4 119.97(13) . . ?
C11 C10 N4 118.91(13) . . ?
C11 C10 C9 121.11(14) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.54(14) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 118.91(14) . . ?
C11 C12 H12 120.5 . . ?
C1 C13 C14 111.80(12) . . ?
C1 C13 C15 111.52(12) . . ?
C8 C13 C1 100.96(11) . . ?
C8 C13 C14 111.51(12) . . ?
C8 C13 C15 111.46(12) . . ?
C15 C13 C14 109.41(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 N2 114.68(15) . . ?
N1 C16 H16 122.7 . . ?
N2 C16 H16 122.7 . . ?
N1 C17 C22 110.23(14) . . ?
C18 C17 N1 130.05(15) . . ?
C18 C17 C22 119.71(15) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.03(16) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.54(18) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.52(18) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.80(16) . . ?
C22 C21 H21 121.6 . . ?
N2 C22 C17 105.42(13) . . ?
C21 C22 N2 132.18(15) . . ?
C21 C22 C17 122.39(15) . . ?
N3 C23 N4 114.55(16) . . ?
N3 C23 H23 122.7 . . ?
N4 C23 H23 122.7 . . ?
N4 C24 C29 104.90(14) . . ?
C25 C24 N4 132.81(14) . . ?
C25 C24 C29 122.28(15) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 C24 116.63(16) . . ?
C26 C25 H25 121.7 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.72(19) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.50(18) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 118.07(17) . . ?
C29 C28 H28 121.0 . . ?
N3 C29 C24 110.47(15) . . ?
N3 C29 C28 129.76(16) . . ?
C28 C29 C24 119.77(17) . . ?

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 C17 C18 C19 179.56(17) . . . . ?
N1 C17 C22 N2 0.19(18) . . . . ?
N1 C17 C22 C21 -178.65(16) . . . . ?
N2 C3 C4 C5 -179.12(13) . . . . ?
N4 C10 C11 C12 -178.48(12) . . . . ?
N4 C24 C25 C26 -179.12(15) . . . . ?
N4 C24 C29 N3 0.92(16) . . . . ?
N4 C24 C29 C28 -179.25(14) . . . . ?
C1 C2 C3 N2 179.32(13) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 C6 C7 C8 -2.59(15) . . . . ?
C1 C6 C7 C12 177.39(14) . . . . ?
C2 C1 C6 C5 2.1(2) . . . . ?
C2 C1 C6 C7 -179.12(13) . . . . ?
C2 C1 C13 C8 -179.30(14) . . . . ?
C2 C1 C13 C14 62.0(2) . . . . ?
C2 C1 C13 C15 -60.81(19) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 N2 C16 N1 -175.15(15) . . . . ?
C3 N2 C22 C17 174.84(15) . . . . ?
C3 N2 C22 C21 -6.5(3) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -1.9(2) . . . . ?
C4 C5 C6 C7 179.64(14) . . . . ?
C5 C6 C7 C8 176.04(15) . . . . ?
C5 C6 C7 C12 -4.0(3) . . . . ?
C6 C1 C2 C3 -0.6(2) . . . . ?
C6 C1 C13 C8 -0.11(15) . . . . ?
C6 C1 C13 C14 -118.78(14) . . . . ?
C6 C1 C13 C15 118.37(13) . . . . ?
C6 C7 C8 C9 -177.13(12) . . . . ?
C6 C7 C8 C13 2.56(16) . . . . ?
C6 C7 C12 C11 177.60(14) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C7 C8 C13 C1 -1.51(15) . . . . ?
C7 C8 C13 C14 117.36(14) . . . . ?
C7 C8 C13 C15 -120.04(13) . . . . ?
C8 C7 C12 C11 -2.4(2) . . . . ?
C8 C9 C10 N4 178.95(12) . . . . ?
C8 C9 C10 C11 -1.9(2) . . . . ?
C9 C8 C13 C1 178.14(14) . . . . ?
C9 C8 C13 C14 -62.98(19) . . . . ?
C9 C8 C13 C15 59.62(19) . . . . ?
C9 C10 C11 C12 2.3(2) . . . . ?
C10 N4 C23 N3 -179.73(13) . . . . ?
C10 N4 C24 C25 -1.5(2) . . . . ?
C10 N4 C24 C29 179.41(13) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C12 C7 C8 C9 2.9(2) . . . . ?
C12 C7 C8 C13 -177.42(12) . . . . ?
C13 C1 C2 C3 178.47(13) . . . . ?
C13 C1 C6 C5 -177.18(13) . . . . ?
C13 C1 C6 C7 1.62(15) . . . . ?
C13 C8 C9 C10 179.66(13) . . . . ?
C16 N1 C17 C18 179.87(17) . . . . ?
C16 N1 C17 C22 -0.30(18) . . . . ?
C16 N2 C3 C2 125.33(17) . . . . ?
C16 N2 C3 C4 -54.4(2) . . . . ?
C16 N2 C22 C17 -0.01(17) . . . . ?
C16 N2 C22 C21 178.67(19) . . . . ?
C17 N1 C16 N2 0.3(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C17 C22 N2 -179.96(15) . . . . ?
C18 C17 C22 C21 1.2(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 N2 -179.83(18) . . . . ?
C20 C21 C22 C17 -1.3(3) . . . . ?
C22 N2 C3 C2 -48.5(2) . . . . ?
C22 N2 C3 C4 131.78(17) . . . . ?
C22 N2 C16 N1 -0.2(2) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
C23 N3 C29 C24 -0.63(17) . . . . ?
C23 N3 C29 C28 179.56(16) . . . . ?
C23 N4 C10 C9 133.45(16) . . . . ?
C23 N4 C10 C11 -45.7(2) . . . . ?
C23 N4 C24 C25 178.29(16) . . . . ?
C23 N4 C24 C29 -0.83(15) . . . . ?
C24 N4 C10 C9 -46.8(2) . . . . ?
C24 N4 C10 C11 133.99(15) . . . . ?
C24 N4 C23 N3 0.49(18) . . . . ?
C24 C25 C26 C27 -1.2(2) . . . . ?
C25 C24 C29 N3 -178.32(13) . . . . ?
C25 C24 C29 C28 1.5(2) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 N3 178.30(17) . . . . ?
C27 C28 C29 C24 -1.5(2) . . . . ?
C29 N3 C23 N4 0.08(19) . . . . ?
C29 C24 C25 C26 -0.1(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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.493
