# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_1611_auto
_database_code_depnum_ccdc_archive 'CCDC 2426213'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2025-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 N2 O2 Zn'
_chemical_formula_sum            'C50 H36 N2 O2 Zn'
_chemical_formula_weight         762.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H36N2O2Zn
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2756(3)
_cell_length_b                   19.7619(6)
_cell_length_c                   19.9625(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3659.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      26.4760
_cell_measurement_theta_min      2.0550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method CHC3/EtOH
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1751
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00   7.00   0.50   92.93    --   20.00  54.00 -30.00  160
  2  ω     16.00  46.00   0.50   92.93    --   20.00  54.00 -30.00   60
  3  ω     78.00 104.00   0.50   92.93    --   20.00  54.00 -30.00   52
  4  ω    -67.00 100.00   0.50   92.93    --   20.00  54.00   0.00  334
  5  ω    -73.00 -18.00   0.50   92.93    --   20.00  54.00  90.00  110
  6  ω    -14.00  31.00   0.50   92.93    --   20.00  54.00  90.00   90
  7  ω     45.00  71.00   0.50   92.93    --   20.00  54.00  90.00   52
  8  ω    -65.00 -40.00   0.50   92.93    --   20.00  54.00-180.00   50
  9  ω      4.00  29.00   0.50   92.93    --   20.00  54.00-180.00   50
 10  ω    -74.00  72.00   0.50   92.93    --   20.00  54.00-120.00  292
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101513000
_diffrn_orient_matrix_UB_12      0.0042348000
_diffrn_orient_matrix_UB_13      0.0349625000
_diffrn_orient_matrix_UB_21      -0.0130215000
_diffrn_orient_matrix_UB_22      -0.0349963000
_diffrn_orient_matrix_UB_23      0.0049855000
_diffrn_orient_matrix_UB_31      0.0746819000
_diffrn_orient_matrix_UB_32      -0.0067216000
_diffrn_orient_matrix_UB_33      -0.0038916000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                5896
_reflns_number_total             10677
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 1674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      0.984
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0801
_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 Ternary CH refined with riding coordinates:
 C00D(H00D), C00E(H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C00C(H00C), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M),
 C00Q(H00Q), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01H), C01G(H01I), C01H(H01J), C01I(H01K)
2.c Idealised Me refined as rotating group:
 C01E(H01E,H01F,H01G), C01J(H01L,H01M,H01N)
;
_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
Zn01 Zn 0.22822(5) 0.44487(2) 0.54933(2) 0.02255(14) Uani 1 1 d . . . . .
O002 O 0.1070(3) 0.51271(13) 0.50913(13) 0.0225(8) Uani 1 1 d . . . . .
O003 O 0.1342(3) 0.37316(15) 0.59804(14) 0.0308(8) Uani 1 1 d . . . . .
N004 N 0.3232(3) 0.38225(17) 0.48365(16) 0.0188(9) Uani 1 1 d . . . . .
N005 N 0.3339(4) 0.50855(18) 0.61102(16) 0.0226(10) Uani 1 1 d . . . . .
C20 C -0.0205(5) 0.5884(2) 0.4072(2) 0.0183(11) Uani 1 1 d . . . . .
H20 H -0.056433 0.544193 0.415774 0.022 Uiso 1 1 calc R U . . .
C007 C 0.1531(5) 0.5755(2) 0.5009(2) 0.0176(11) Uani 1 1 d . . . . .
C008 C -0.0231(5) 0.6909(2) 0.3391(2) 0.0222(11) Uani 1 1 d . . . . .
C009 C 0.0908(4) 0.6152(2) 0.4487(2) 0.0171(9) Uani 1 1 d . . . . .
C00A C 0.1820(4) 0.3115(2) 0.6019(2) 0.0212(11) Uani 1 1 d . . . . .
C00B C 0.4386(5) 0.4765(2) 0.4223(2) 0.0216(11) Uani 1 1 d . . . . .
C00C C 0.0325(5) 0.2952(2) 0.7040(2) 0.0293(13) Uani 1 1 d . . . . .
H00C H 0.003977 0.341289 0.701898 0.035 Uiso 1 1 calc R U . . .
C00D C 0.4200(5) 0.4868(2) 0.6708(2) 0.0294(13) Uani 1 1 d . . . . .
H00D H 0.461793 0.528186 0.692079 0.035 Uiso 1 1 calc R U . . .
C00E C 0.3785(5) 0.4049(2) 0.4171(2) 0.0235(12) Uani 1 1 d . . . . .
H00E H 0.458774 0.373963 0.403624 0.028 Uiso 1 1 calc R U . . .
C00F C 0.1418(4) 0.6814(2) 0.4357(2) 0.0175(10) Uani 1 1 d . . . . .
C00G C 0.1296(5) 0.2696(2) 0.6545(2) 0.0240(11) Uani 1 1 d . . . . .
C00H C 0.3276(5) 0.2150(2) 0.5627(2) 0.0273(12) Uani 1 1 d . . . . .
H00H H 0.395956 0.197199 0.531944 0.033 Uiso 1 1 calc R U . . .
C00I C 0.3406(4) 0.3191(2) 0.4977(2) 0.0240(11) Uani 1 1 d . . . . .
H00I H 0.397119 0.293384 0.467268 0.029 Uiso 1 1 calc R U . . .
C00J C -0.0762(5) 0.6248(2) 0.3553(2) 0.0246(12) Uani 1 1 d . . . . .
H00J H -0.152060 0.605967 0.329370 0.030 Uiso 1 1 calc R U . . .
C00K C 0.0865(5) 0.7185(2) 0.3799(2) 0.0193(11) Uani 1 1 d . . . . .
C00L C 0.2502(5) 0.7107(2) 0.4775(2) 0.0234(11) Uani 1 1 d . . . . .
C00M C 0.3014(5) 0.7782(2) 0.4612(2) 0.0302(12) Uani 1 1 d . . . . .
H00M H 0.371695 0.798818 0.489125 0.036 Uiso 1 1 calc R U . . .
C00N C 0.0155(5) 0.1854(3) 0.7578(3) 0.0303(13) Uani 1 1 d . . . . .
C00O C 0.2751(5) 0.1735(2) 0.6133(2) 0.0255(11) Uani 1 1 d . . . . .
C00P C 0.1741(4) 0.2006(2) 0.6594(2) 0.0223(11) Uani 1 1 d . . . . .
C00Q C 0.3349(5) 0.5721(2) 0.5965(2) 0.0274(13) Uani 1 1 d . . . . .
H00Q H 0.390303 0.600301 0.625190 0.033 Uiso 1 1 calc R U . . .
C00R C 0.3176(5) 0.1029(2) 0.6199(2) 0.0333(13) Uani 1 1 d . . . . .
H00R H 0.387680 0.084298 0.590477 0.040 Uiso 1 1 calc R U . . .
C00S C 0.2826(5) 0.2828(2) 0.5554(2) 0.0235(10) Uani 1 1 d . . . . .
C00T C 0.5446(5) 0.4424(3) 0.64653(19) 0.0252(11) Uani 1 1 d . . . . .
C00U C 0.3892(5) 0.5294(2) 0.3828(2) 0.0270(12) Uani 1 1 d . . . . .
H00U H 0.310408 0.522348 0.353231 0.032 Uiso 1 1 calc R U . . .
C00V C 0.4551(5) 0.5930(3) 0.3863(2) 0.0307(13) Uani 1 1 d . . . . .
H00V H 0.421048 0.628799 0.358765 0.037 Uiso 1 1 calc R U . . .
C00W C 0.6465(6) 0.3350(3) 0.6161(2) 0.0392(15) Uani 1 1 d . . . . .
H00W H 0.636413 0.287359 0.611389 0.047 Uiso 1 1 calc R U . . .
C00X C 0.2612(5) 0.60566(19) 0.5416(2) 0.0204(10) Uani 1 1 d . . . . .
C00Y C 0.5529(5) 0.4887(2) 0.4657(2) 0.0286(12) Uani 1 1 d . . . . .
H00Y H 0.587843 0.453049 0.493223 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.7741(6) 0.3663(3) 0.5980(2) 0.0368(13) Uani 1 1 d . . . . .
H00Z H 0.852396 0.340259 0.581238 0.044 Uiso 1 1 calc R U . . .
C010 C 0.1542(5) 0.0890(2) 0.7142(2) 0.0315(13) Uani 1 1 d . . . . .
C011 C 0.1148(5) 0.1583(2) 0.7112(2) 0.0273(12) Uani 1 1 d . . . . .
C012 C 0.1435(5) 0.7844(2) 0.3652(2) 0.0266(12) Uani 1 1 d . . . . .
C013 C -0.0054(6) 0.0751(3) 0.8091(3) 0.0441(16) Uani 1 1 d . . . . .
H013 H -0.046268 0.046699 0.842482 0.053 Uiso 1 1 calc R U . . .
C014 C 0.0903(5) 0.0480(3) 0.7633(2) 0.0381(14) Uani 1 1 d . . . . .
H014 H 0.113051 0.001180 0.765095 0.046 Uiso 1 1 calc R U . . .
C015 C 0.2578(6) 0.0639(2) 0.6678(2) 0.0381(13) Uani 1 1 d . . . . .
H015 H 0.285745 0.017724 0.670629 0.046 Uiso 1 1 calc R U . . .
C016 C 0.6163(5) 0.5517(3) 0.4695(2) 0.0372(13) Uani 1 1 d . . . . .
H016 H 0.693254 0.559201 0.499997 0.045 Uiso 1 1 calc R U . . .
C017 C 0.5332(5) 0.3734(2) 0.6413(2) 0.0315(13) Uani 1 1 d . . . . .
H017 H 0.446841 0.351544 0.654985 0.038 Uiso 1 1 calc R U . . .
C018 C 0.6726(5) 0.4733(3) 0.6285(2) 0.0355(13) Uani 1 1 d . . . . .
H018 H 0.682027 0.521009 0.632677 0.043 Uiso 1 1 calc R U . . .
C019 C 0.3031(5) 0.6732(2) 0.5298(2) 0.0280(12) Uani 1 1 d . . . . .
H019 H 0.370823 0.693591 0.559324 0.034 Uiso 1 1 calc R U . . .
C01A C -0.0200(5) 0.2555(3) 0.7538(2) 0.0357(14) Uani 1 1 d . . . . .
H01A H -0.081589 0.274860 0.786625 0.043 Uiso 1 1 calc R U . . .
C01B C 0.2526(6) 0.8117(2) 0.4082(2) 0.0353(13) Uani 1 1 d . . . . .
H01B H 0.291205 0.855150 0.398462 0.042 Uiso 1 1 calc R U . . .
C01C C -0.0427(5) 0.1429(3) 0.8072(2) 0.0406(14) Uani 1 1 d . . . . .
H01C H -0.108025 0.160689 0.839325 0.049 Uiso 1 1 calc R U . . .
C01D C -0.0750(5) 0.7283(2) 0.2845(2) 0.0331(13) Uani 1 1 d . . . . .
H01D H -0.149940 0.710373 0.257298 0.040 Uiso 1 1 calc R U . . .
C01E C 0.3209(5) 0.4530(2) 0.72153(19) 0.0434(14) Uani 1 1 d . . . . .
H01E H 0.247517 0.485376 0.736368 0.065 Uiso 1 1 calc R U . . .
H01F H 0.377532 0.437885 0.760177 0.065 Uiso 1 1 calc R U . . .
H01G H 0.273706 0.413891 0.700720 0.065 Uiso 1 1 calc R U . . .
C01F C 0.0897(6) 0.8181(2) 0.3092(2) 0.0358(14) Uani 1 1 d . . . . .
H01H H 0.128606 0.861066 0.297843 0.043 Uiso 1 1 calc R U . . .
C01G C -0.0172(6) 0.7914(3) 0.2699(2) 0.0373(15) Uani 1 1 d . . . . .
H01I H -0.052098 0.816285 0.232574 0.045 Uiso 1 1 calc R U . . .
C01H C 0.7868(5) 0.4357(3) 0.6043(2) 0.0406(14) Uani 1 1 d . . . . .
H01J H 0.874137 0.457591 0.592120 0.049 Uiso 1 1 calc R U . . .
C01I C 0.5687(6) 0.6041(3) 0.4293(2) 0.0384(14) Uani 1 1 d . . . . .
H01K H 0.613850 0.647238 0.431298 0.046 Uiso 1 1 calc R U . . .
C01J C 0.2549(6) 0.39659(19) 0.36645(19) 0.0395(13) Uani 1 1 d . . . . .
H01L H 0.223382 0.349268 0.365745 0.059 Uiso 1 1 calc R U . . .
H01M H 0.288616 0.409643 0.321748 0.059 Uiso 1 1 calc R U . . .
H01N H 0.173988 0.425597 0.379545 0.059 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
Zn01 O002 1.925(3) . ?
Zn01 O003 1.927(3) . ?
Zn01 N004 2.007(3) . ?
Zn01 N005 2.015(3) . ?
O002 C007 1.323(4) . ?
O003 C00A 1.298(4) . ?
N004 C00E 1.492(5) . ?
N004 C00I 1.290(4) . ?
N005 C00D 1.498(5) . ?
N005 C00Q 1.288(5) . ?
C20 H20 0.9500 . ?
C20 C009 1.426(5) . ?
C20 C00J 1.362(5) . ?
C007 C009 1.426(5) . ?
C007 C00X 1.422(5) . ?
C008 C00J 1.432(5) . ?
C008 C00K 1.413(6) . ?
C008 C01D 1.403(6) . ?
C009 C00F 1.416(5) . ?
C00A C00G 1.424(5) . ?
C00A C00S 1.432(5) . ?
C00B C00E 1.525(5) . ?
C00B C00U 1.387(6) . ?
C00B C00Y 1.390(6) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.429(6) . ?
C00C C01A 1.356(6) . ?
C00D H00D 1.0000 . ?
C00D C00T 1.530(6) . ?
C00D C01E 1.523(5) . ?
C00E H00E 1.0000 . ?
C00E C01J 1.538(6) . ?
C00F C00K 1.428(5) . ?
C00F C00L 1.429(5) . ?
C00G C00P 1.427(6) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.390(5) . ?
C00H C00S 1.411(5) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.459(5) . ?
C00J H00J 0.9500 . ?
C00K C012 1.436(5) . ?
C00L C00M 1.453(5) . ?
C00L C019 1.371(5) . ?
C00M H00M 0.9500 . ?
C00M C01B 1.329(5) . ?
C00N C011 1.415(6) . ?
C00N C01A 1.426(6) . ?
C00N C01C 1.403(6) . ?
C00O C00P 1.417(5) . ?
C00O C00R 1.457(5) . ?
C00P C011 1.439(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.452(5) . ?
C00R H00R 0.9500 . ?
C00R C015 1.347(5) . ?
C00T C017 1.373(6) . ?
C00T C018 1.383(6) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.400(6) . ?
C00V H00V 0.9500 . ?
C00V C01I 1.377(6) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.383(6) . ?
C00W C017 1.390(6) . ?
C00X C019 1.410(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.380(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01H 1.384(5) . ?
C010 C011 1.419(6) . ?
C010 C014 1.402(6) . ?
C010 C015 1.424(6) . ?
C012 C01B 1.432(6) . ?
C012 C01F 1.393(6) . ?
C013 H013 0.9500 . ?
C013 C014 1.382(6) . ?
C013 C01C 1.385(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01I 1.382(6) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C01H 1.380(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01G 1.389(6) . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E H01G 0.9800 . ?
C01F H01H 0.9500 . ?
C01F C01G 1.369(6) . ?
C01G H01I 0.9500 . ?
C01H H01J 0.9500 . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01J H01N 0.9800 . ?

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
O002 Zn01 O003 117.27(12) . . ?
O002 Zn01 N004 114.43(13) . . ?
O002 Zn01 N005 95.97(13) . . ?
O003 Zn01 N004 94.30(13) . . ?
O003 Zn01 N005 111.78(13) . . ?
N004 Zn01 N005 124.80(13) . . ?
C007 O002 Zn01 121.1(3) . . ?
C00A O003 Zn01 124.4(3) . . ?
C00E N004 Zn01 123.2(3) . . ?
C00I N004 Zn01 120.6(3) . . ?
C00I N004 C00E 116.2(4) . . ?
C00D N005 Zn01 124.5(3) . . ?
C00Q N005 Zn01 118.3(3) . . ?
C00Q N005 C00D 117.0(4) . . ?
C009 C20 H20 119.3 . . ?
C00J C20 H20 119.3 . . ?
C00J C20 C009 121.3(4) . . ?
O002 C007 C009 118.4(4) . . ?
O002 C007 C00X 123.4(4) . . ?
C00X C007 C009 118.3(4) . . ?
C00K C008 C00J 118.0(4) . . ?
C01D C008 C00J 122.6(5) . . ?
C01D C008 C00K 119.4(4) . . ?
C007 C009 C20 121.0(4) . . ?
C00F C009 C20 118.6(4) . . ?
C00F C009 C007 120.4(4) . . ?
O003 C00A C00G 118.3(4) . . ?
O003 C00A C00S 123.7(4) . . ?
C00G C00A C00S 118.0(4) . . ?
C00U C00B C00E 122.7(4) . . ?
C00U C00B C00Y 118.4(4) . . ?
C00Y C00B C00E 118.8(4) . . ?
C00G C00C H00C 119.1 . . ?
C01A C00C H00C 119.1 . . ?
C01A C00C C00G 121.9(5) . . ?
N005 C00D H00D 108.1 . . ?
N005 C00D C00T 108.4(3) . . ?
N005 C00D C01E 109.5(4) . . ?
C00T C00D H00D 108.1 . . ?
C01E C00D H00D 108.1 . . ?
C01E C00D C00T 114.5(4) . . ?
N004 C00E C00B 110.1(3) . . ?
N004 C00E H00E 108.2 . . ?
N004 C00E C01J 107.3(3) . . ?
C00B C00E H00E 108.2 . . ?
C00B C00E C01J 114.6(4) . . ?
C01J C00E H00E 108.2 . . ?
C009 C00F C00K 119.8(4) . . ?
C009 C00F C00L 120.1(4) . . ?
C00K C00F C00L 120.0(4) . . ?
C00A C00G C00C 121.2(4) . . ?
C00A C00G C00P 120.5(4) . . ?
C00P C00G C00C 118.3(4) . . ?
C00O C00H H00H 119.0 . . ?
C00O C00H C00S 122.1(4) . . ?
C00S C00H H00H 119.0 . . ?
N004 C00I H00I 116.5 . . ?
N004 C00I C00S 126.9(4) . . ?
C00S C00I H00I 116.5 . . ?
C20 C00J C008 121.5(4) . . ?
C20 C00J H00J 119.2 . . ?
C008 C00J H00J 119.2 . . ?
C008 C00K C00F 120.6(4) . . ?
C008 C00K C012 119.8(4) . . ?
C00F C00K C012 119.5(4) . . ?
C00F C00L C00M 118.1(4) . . ?
C019 C00L C00F 118.6(4) . . ?
C019 C00L C00M 123.3(4) . . ?
C00L C00M H00M 119.1 . . ?
C01B C00M C00L 121.7(4) . . ?
C01B C00M H00M 119.1 . . ?
C011 C00N C01A 118.7(5) . . ?
C01C C00N C011 119.1(5) . . ?
C01C C00N C01A 122.2(5) . . ?
C00H C00O C00P 118.7(4) . . ?
C00H C00O C00R 122.4(4) . . ?
C00P C00O C00R 118.8(4) . . ?
C00G C00P C011 119.5(4) . . ?
C00O C00P C00G 120.5(4) . . ?
C00O C00P C011 119.9(4) . . ?
N005 C00Q H00Q 116.1 . . ?
N005 C00Q C00X 127.7(4) . . ?
C00X C00Q H00Q 116.1 . . ?
C00O C00R H00R 120.0 . . ?
C015 C00R C00O 120.1(4) . . ?
C015 C00R H00R 120.0 . . ?
C00A C00S C00I 123.8(4) . . ?
C00H C00S C00A 120.2(4) . . ?
C00H C00S C00I 116.0(4) . . ?
C017 C00T C00D 122.4(5) . . ?
C017 C00T C018 119.0(5) . . ?
C018 C00T C00D 118.5(5) . . ?
C00B C00U H00U 119.9 . . ?
C00B C00U C00V 120.3(5) . . ?
C00V C00U H00U 119.9 . . ?
C00U C00V H00V 119.7 . . ?
C01I C00V C00U 120.6(5) . . ?
C01I C00V H00V 119.7 . . ?
C00Z C00W H00W 120.1 . . ?
C00Z C00W C017 119.8(5) . . ?
C017 C00W H00W 120.1 . . ?
C007 C00X C00Q 124.9(4) . . ?
C019 C00X C007 119.7(4) . . ?
C019 C00X C00Q 115.4(4) . . ?
C00B C00Y H00Y 119.5 . . ?
C016 C00Y C00B 121.0(4) . . ?
C016 C00Y H00Y 119.5 . . ?
C00W C00Z H00Z 120.3 . . ?
C00W C00Z C01H 119.5(5) . . ?
C01H C00Z H00Z 120.3 . . ?
C011 C010 C015 118.8(5) . . ?
C014 C010 C011 118.6(5) . . ?
C014 C010 C015 122.6(5) . . ?
C00N C011 C00P 120.1(4) . . ?
C00N C011 C010 120.3(5) . . ?
C010 C011 C00P 119.6(5) . . ?
C01B C012 C00K 118.6(4) . . ?
C01F C012 C00K 117.8(5) . . ?
C01F C012 C01B 123.6(5) . . ?
C014 C013 H013 119.4 . . ?
C014 C013 C01C 121.1(5) . . ?
C01C C013 H013 119.4 . . ?
C010 C014 H014 119.7 . . ?
C013 C014 C010 120.7(5) . . ?
C013 C014 H014 119.7 . . ?
C00R C015 C010 122.7(4) . . ?
C00R C015 H015 118.6 . . ?
C010 C015 H015 118.6 . . ?
C00Y C016 H016 119.7 . . ?
C00Y C016 C01I 120.6(4) . . ?
C01I C016 H016 119.7 . . ?
C00T C017 C00W 120.8(5) . . ?
C00T C017 H017 119.6 . . ?
C00W C017 H017 119.6 . . ?
C00T C018 H018 119.6 . . ?
C01H C018 C00T 120.8(5) . . ?
C01H C018 H018 119.6 . . ?
C00L C019 C00X 122.6(4) . . ?
C00L C019 H019 118.7 . . ?
C00X C019 H019 118.7 . . ?
C00C C01A C00N 121.3(5) . . ?
C00C C01A H01A 119.3 . . ?
C00N C01A H01A 119.3 . . ?
C00M C01B C012 122.0(4) . . ?
C00M C01B H01B 119.0 . . ?
C012 C01B H01B 119.0 . . ?
C00N C01C H01C 119.9 . . ?
C013 C01C C00N 120.2(5) . . ?
C013 C01C H01C 119.9 . . ?
C008 C01D H01D 119.9 . . ?
C01G C01D C008 120.2(5) . . ?
C01G C01D H01D 119.9 . . ?
C00D C01E H01E 109.5 . . ?
C00D C01E H01F 109.5 . . ?
C00D C01E H01G 109.5 . . ?
H01E C01E H01F 109.5 . . ?
H01E C01E H01G 109.5 . . ?
H01F C01E H01G 109.5 . . ?
C012 C01F H01H 118.9 . . ?
C01G C01F C012 122.3(5) . . ?
C01G C01F H01H 118.9 . . ?
C01D C01G H01I 119.8 . . ?
C01F C01G C01D 120.4(5) . . ?
C01F C01G H01I 119.8 . . ?
C00Z C01H H01J 120.0 . . ?
C018 C01H C00Z 120.1(5) . . ?
C018 C01H H01J 120.0 . . ?
C00V C01I C016 119.1(5) . . ?
C00V C01I H01K 120.5 . . ?
C016 C01I H01K 120.5 . . ?
C00E C01J H01L 109.5 . . ?
C00E C01J H01M 109.5 . . ?
C00E C01J H01N 109.5 . . ?
H01L C01J H01M 109.5 . . ?
H01L C01J H01N 109.5 . . ?
H01M C01J H01N 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
Zn01 O002 C007 C009 154.3(3) . . . . ?
Zn01 O002 C007 C00X -26.1(5) . . . . ?
Zn01 O003 C00A C00G 161.1(3) . . . . ?
Zn01 O003 C00A C00S -20.1(6) . . . . ?
Zn01 N004 C00E C00B 34.9(5) . . . . ?
Zn01 N004 C00E C01J -90.4(4) . . . . ?
Zn01 N004 C00I C00S 7.9(6) . . . . ?
Zn01 N005 C00D C00T 62.4(5) . . . . ?
Zn01 N005 C00D C01E -63.2(4) . . . . ?
Zn01 N005 C00Q C00X 3.5(6) . . . . ?
O002 C007 C009 C20 1.1(6) . . . . ?
O002 C007 C009 C00F -176.7(3) . . . . ?
O002 C007 C00X C00Q 0.4(6) . . . . ?
O002 C007 C00X C019 -179.4(4) . . . . ?
O003 C00A C00G C00C -3.1(6) . . . . ?
O003 C00A C00G C00P 177.4(4) . . . . ?
O003 C00A C00S C00H -179.1(4) . . . . ?
O003 C00A C00S C00I -1.4(7) . . . . ?
N004 C00I C00S C00A 7.6(7) . . . . ?
N004 C00I C00S C00H -174.6(4) . . . . ?
N005 C00D C00T C017 -91.0(5) . . . . ?
N005 C00D C00T C018 88.1(5) . . . . ?
N005 C00Q C00X C007 12.1(7) . . . . ?
N005 C00Q C00X C019 -168.1(4) . . . . ?
C20 C009 C00F C00K -3.0(6) . . . . ?
C20 C009 C00F C00L 178.2(4) . . . . ?
C007 C009 C00F C00K 174.9(4) . . . . ?
C007 C009 C00F C00L -3.9(6) . . . . ?
C007 C00X C019 C00L -4.1(6) . . . . ?
C008 C00K C012 C01B 178.8(4) . . . . ?
C008 C00K C012 C01F -1.6(6) . . . . ?
C008 C01D C01G C01F -0.7(7) . . . . ?
C009 C20 C00J C008 1.7(6) . . . . ?
C009 C007 C00X C00Q -180.0(4) . . . . ?
C009 C007 C00X C019 0.3(6) . . . . ?
C009 C00F C00K C008 2.6(6) . . . . ?
C009 C00F C00K C012 -177.1(4) . . . . ?
C009 C00F C00L C00M 178.5(4) . . . . ?
C009 C00F C00L C019 0.2(6) . . . . ?
C00A C00G C00P C00O 2.3(6) . . . . ?
C00A C00G C00P C011 -177.2(4) . . . . ?
C00B C00U C00V C01I -0.5(7) . . . . ?
C00B C00Y C016 C01I -1.0(6) . . . . ?
C00C C00G C00P C00O -177.2(4) . . . . ?
C00C C00G C00P C011 3.3(6) . . . . ?
C00D N005 C00Q C00X 179.9(4) . . . . ?
C00D C00T C017 C00W 177.0(4) . . . . ?
C00D C00T C018 C01H -178.0(4) . . . . ?
C00E N004 C00I C00S -172.6(4) . . . . ?
C00E C00B C00U C00V -175.5(4) . . . . ?
C00E C00B C00Y C016 176.4(4) . . . . ?
C00F C00K C012 C01B -1.5(6) . . . . ?
C00F C00K C012 C01F 178.2(4) . . . . ?
C00F C00L C00M C01B -1.6(6) . . . . ?
C00F C00L C019 C00X 3.8(6) . . . . ?
C00G C00A C00S C00H -0.3(6) . . . . ?
C00G C00A C00S C00I 177.5(4) . . . . ?
C00G C00C C01A C00N -2.2(7) . . . . ?
C00G C00P C011 C00N -1.4(6) . . . . ?
C00G C00P C011 C010 177.3(4) . . . . ?
C00H C00O C00P C00G -1.2(6) . . . . ?
C00H C00O C00P C011 178.3(4) . . . . ?
C00H C00O C00R C015 -176.5(4) . . . . ?
C00I N004 C00E C00B -144.6(4) . . . . ?
C00I N004 C00E C01J 90.2(4) . . . . ?
C00J C20 C009 C007 -177.1(4) . . . . ?
C00J C20 C009 C00F 0.8(6) . . . . ?
C00J C008 C00K C00F -0.2(6) . . . . ?
C00J C008 C00K C012 179.6(4) . . . . ?
C00J C008 C01D C01G -178.4(4) . . . . ?
C00K C008 C00J C20 -2.0(6) . . . . ?
C00K C008 C01D C01G 1.2(6) . . . . ?
C00K C00F C00L C00M -0.3(5) . . . . ?
C00K C00F C00L C019 -178.6(4) . . . . ?
C00K C012 C01B C00M -0.4(6) . . . . ?
C00K C012 C01F C01G 2.1(7) . . . . ?
C00L C00F C00K C008 -178.5(4) . . . . ?
C00L C00F C00K C012 1.8(6) . . . . ?
C00L C00M C01B C012 2.0(7) . . . . ?
C00M C00L C019 C00X -174.4(4) . . . . ?
C00O C00H C00S C00A 1.3(6) . . . . ?
C00O C00H C00S C00I -176.6(4) . . . . ?
C00O C00P C011 C00N 179.1(4) . . . . ?
C00O C00P C011 C010 -2.2(6) . . . . ?
C00O C00R C015 C010 -1.2(7) . . . . ?
C00P C00O C00R C015 2.2(6) . . . . ?
C00Q N005 C00D C00T -113.7(4) . . . . ?
C00Q N005 C00D C01E 120.7(4) . . . . ?
C00Q C00X C019 C00L 176.1(4) . . . . ?
C00R C00O C00P C00G -179.9(4) . . . . ?
C00R C00O C00P C011 -0.4(6) . . . . ?
C00S C00A C00G C00C 178.0(4) . . . . ?
C00S C00A C00G C00P -1.5(6) . . . . ?
C00S C00H C00O C00P -0.6(6) . . . . ?
C00S C00H C00O C00R 178.1(4) . . . . ?
C00T C018 C01H C00Z 0.0(7) . . . . ?
C00U C00B C00E N004 -123.2(4) . . . . ?
C00U C00B C00E C01J -2.2(6) . . . . ?
C00U C00B C00Y C016 -0.1(6) . . . . ?
C00U C00V C01I C016 -0.6(7) . . . . ?
C00W C00Z C01H C018 -0.2(7) . . . . ?
C00X C007 C009 C20 -178.5(4) . . . . ?
C00X C007 C009 C00F 3.6(6) . . . . ?
C00Y C00B C00E N004 60.4(5) . . . . ?
C00Y C00B C00E C01J -178.6(4) . . . . ?
C00Y C00B C00U C00V 0.9(6) . . . . ?
C00Y C016 C01I C00V 1.3(7) . . . . ?
C00Z C00W C017 C00T 1.9(7) . . . . ?
C011 C00N C01A C00C 4.0(7) . . . . ?
C011 C00N C01C C013 -1.2(7) . . . . ?
C011 C010 C014 C013 -2.1(7) . . . . ?
C011 C010 C015 C00R -1.5(7) . . . . ?
C012 C01F C01G C01D -1.0(7) . . . . ?
C014 C010 C011 C00N 1.5(7) . . . . ?
C014 C010 C011 C00P -177.2(4) . . . . ?
C014 C010 C015 C00R 178.9(4) . . . . ?
C014 C013 C01C C00N 0.6(7) . . . . ?
C015 C010 C011 C00N -178.1(4) . . . . ?
C015 C010 C011 C00P 3.2(6) . . . . ?
C015 C010 C014 C013 177.4(4) . . . . ?
C017 C00T C018 C01H 1.1(6) . . . . ?
C017 C00W C00Z C01H -0.8(7) . . . . ?
C018 C00T C017 C00W -2.1(7) . . . . ?
C019 C00L C00M C01B 176.7(4) . . . . ?
C01A C00C C00G C00A 179.0(4) . . . . ?
C01A C00C C00G C00P -1.5(7) . . . . ?
C01A C00N C011 C00P -2.2(7) . . . . ?
C01A C00N C011 C010 179.1(4) . . . . ?
C01A C00N C01C C013 179.9(5) . . . . ?
C01B C012 C01F C01G -178.3(4) . . . . ?
C01C C00N C011 C00P 178.9(4) . . . . ?
C01C C00N C011 C010 0.2(7) . . . . ?
C01C C00N C01A C00C -177.1(5) . . . . ?
C01C C013 C014 C010 1.1(7) . . . . ?
C01D C008 C00J C20 177.5(4) . . . . ?
C01D C008 C00K C00F -179.7(4) . . . . ?
C01D C008 C00K C012 0.0(6) . . . . ?
C01E C00D C00T C017 31.5(6) . . . . ?
C01E C00D C00T C018 -149.3(4) . . . . ?
C01F C012 C01B C00M 180.0(4) . . . . ?

_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 1.196
_oxdiff_exptl_absorpt_empirical_full_min 0.885
####################################################################### 
# 
# 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_exp_984_auto
_database_code_depnum_ccdc_archive 'CCDC 2426214'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 N O'
_chemical_formula_sum            'C25 H19 N O'
_chemical_formula_weight         349.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H19NO
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'

_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           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.9068(3)
_cell_length_b                   7.9068(3)
_cell_length_c                   59.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3715.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.0250
_cell_measurement_theta_min      2.6410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.161
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -82
_diffrn_reflns_number            39616
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.593
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  40.00   0.25    3.36    --   20.00  54.00   0.00  128
  2  ω     70.00  96.00   0.25    3.36    --   20.00  54.00   0.00  104
  3  ω    -72.00  91.00   0.25    3.36    --   20.00  54.00 120.00  652
  4  ω    -59.00  24.00   0.25    3.36    --   20.00  54.00-180.00  332
  5  ω     59.00  84.00   0.25    3.36    --   20.00  54.00-180.00  100
  6  ω    -74.00 -20.00   0.25    3.36    --   20.00  54.00  60.00  216
  7  ω    -10.00  15.00   0.25    3.36    --   20.00  54.00  60.00  100
  8  ω     45.00  77.00   0.25    3.36    --   20.00  54.00  60.00  128
  9  ω     84.00 109.00   0.25    3.36    --   20.00  54.00  60.00  100
 10  ω      4.00  79.00   0.25    3.36    --   20.00  54.00 -60.00  300
 11  ω    -29.00  -4.00   0.25    3.36    --   20.00  54.00-150.00  100
 12  ω    -36.00 -11.00   0.25    3.36    --   20.00  54.00  30.00  100
 13  ω    -54.00 -29.00   0.25    3.36    --   20.00  54.00   0.00  100
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0076874000
_diffrn_orient_matrix_UB_12      -0.0010550000
_diffrn_orient_matrix_UB_13      -0.0118870000
_diffrn_orient_matrix_UB_21      0.0134299000
_diffrn_orient_matrix_UB_22      0.0886732000
_diffrn_orient_matrix_UB_23      0.0000148000
_diffrn_orient_matrix_UB_31      0.0884117000
_diffrn_orient_matrix_UB_32      -0.0133395000
_diffrn_orient_matrix_UB_33      0.0010427000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                4365
_reflns_number_total             5552
_reflns_odcompleteness_completeness 99.84
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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         0.457
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 1165 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1322
_refine_ls_restrained_S_all      1.115
_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)+(0.0397P)²+21.2354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.2887
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C18(H18)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C16(H16), C8(H8), C11(H11), C12(H12), C15(H15), C13(H13),
 C9(H9), C25(H25), C22(H22), C24(H24), C23(H23), C21(H21)
1.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
1.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O1 O 0.8515(6) 0.5923(6) 0.06719(8) 0.0237(10) Uani 1 1 d . . . . .
H1 H 0.875662 0.679047 0.059693 0.036 Uiso 1 1 calc R U . . .
N1 N 0.9481(7) 0.8990(8) 0.05996(10) 0.0249(12) Uani 1 1 d . . . . .
C6 C 0.8584(7) 0.4885(7) 0.10483(10) 0.0145(11) Uani 1 1 d . . . . .
C7 C 0.8685(7) 0.3831(8) 0.14383(10) 0.0164(11) Uani 1 1 d . . . . .
C4 C 0.8955(7) 0.5162(8) 0.12790(10) 0.0169(11) Uani 1 1 d . . . . .
C10 C 0.9102(8) 0.4087(8) 0.16675(10) 0.0205(12) Uani 1 1 d . . . . .
C1 C 0.9541(8) 0.7762(8) 0.09675(10) 0.0172(11) Uani 1 1 d . . . . .
C5 C 0.8883(8) 0.6196(8) 0.08929(11) 0.0203(12) Uani 1 1 d . . . . .
C14 C 0.8030(7) 0.2245(8) 0.13650(11) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.9642(8) 0.6729(7) 0.13545(10) 0.0163(11) Uani 1 1 d . . . . .
C3 C 0.9916(8) 0.7998(8) 0.11957(10) 0.0180(11) Uani 1 1 d . . . . .
H3 H 1.036893 0.905113 0.124354 0.022 Uiso 1 1 calc R U . . .
C17 C 0.9853(8) 0.9133(8) 0.08067(10) 0.0202(12) Uani 1 1 d . . . . .
H17 H 1.034699 1.015595 0.085881 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7677(8) 0.2018(8) 0.11299(11) 0.0209(12) Uani 1 1 d . . . . .
H16 H 0.725943 0.095789 0.107912 0.025 Uiso 1 1 calc R U . . .
C18 C 0.9847(9) 1.0435(9) 0.04526(11) 0.0247(13) Uani 1 1 d . . . . .
H18 H 1.021363 1.141711 0.054670 0.030 Uiso 1 1 calc R U . . .
C8 C 1.0013(9) 0.6939(9) 0.15881(10) 0.0221(12) Uani 1 1 d . . . . .
H8 H 1.045455 0.798723 0.163952 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8852(8) 0.2746(9) 0.18204(11) 0.0215(13) Uani 1 1 d . . . . .
H11 H 0.913109 0.289180 0.197465 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8200(9) 0.1212(9) 0.17465(12) 0.0275(14) Uani 1 1 d . . . . .
H12 H 0.802831 0.032194 0.185146 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7927(8) 0.3287(8) 0.09772(11) 0.0205(12) Uani 1 1 d . . . . .
H15 H 0.766232 0.310686 0.082315 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7795(8) 0.0959(8) 0.15213(11) 0.0232(13) Uani 1 1 d . . . . .
H13 H 0.735375 -0.010026 0.147394 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9751(8) 0.5677(9) 0.17377(10) 0.0214(12) Uani 1 1 d . . . . .
H9 H 1.000404 0.585626 0.189214 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8302(9) 1.0926(9) 0.03193(11) 0.0242(13) Uani 1 1 d . . . . .
C19 C 1.1298(10) 0.9929(12) 0.02939(13) 0.0354(18) Uani 1 1 d . . . . .
H19A H 1.232431 0.972243 0.038210 0.053 Uiso 1 1 calc R U . . .
H19B H 1.150563 1.084504 0.018629 0.053 Uiso 1 1 calc R U . . .
H19C H 1.098738 0.889827 0.021225 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7292(9) 0.9724(11) 0.02125(11) 0.0303(16) Uani 1 1 d . . . . .
H25 H 0.754786 0.855667 0.022893 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6491(11) 1.3108(11) 0.01608(14) 0.0395(19) Uani 1 1 d . . . . .
H22 H 0.621839 1.427102 0.014408 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5901(10) 1.0215(12) 0.00812(13) 0.0362(18) Uani 1 1 d . . . . .
H24 H 0.520817 0.937940 0.001277 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5535(11) 1.1913(13) 0.00507(16) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.463281 1.224842 -0.004505 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7857(10) 1.2642(10) 0.02967(12) 0.0325(16) Uani 1 1 d . . . . .
H21 H 0.848665 1.348515 0.037393 0.039 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
O1 H1 0.8400 . ?
O1 C5 1.363(8) . ?
N1 C17 1.271(8) . ?
N1 C18 1.467(8) . ?
C6 C4 1.419(8) . ?
C6 C5 1.408(8) . ?
C6 C15 1.429(8) . ?
C7 C4 1.432(9) . ?
C7 C10 1.416(8) . ?
C7 C14 1.425(8) . ?
C4 C2 1.426(8) . ?
C10 C11 1.411(9) . ?
C10 C9 1.420(9) . ?
C1 C5 1.414(9) . ?
C1 C3 1.401(8) . ?
C1 C17 1.466(8) . ?
C14 C16 1.436(9) . ?
C14 C13 1.390(9) . ?
C2 C3 1.394(8) . ?
C2 C8 1.429(8) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.367(9) . ?
C18 H18 1.0000 . ?
C18 C20 1.507(10) . ?
C18 C19 1.537(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(10) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C9 H9 0.9500 . ?
C20 C25 1.394(10) . ?
C20 C21 1.409(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.403(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(13) . ?
C22 C21 1.398(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.385(13) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?

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
C5 O1 H1 109.5 . . ?
C17 N1 C18 117.5(6) . . ?
C4 C6 C15 119.8(6) . . ?
C5 C6 C4 119.0(5) . . ?
C5 C6 C15 121.2(6) . . ?
C10 C7 C4 119.8(5) . . ?
C10 C7 C14 120.3(6) . . ?
C14 C7 C4 119.9(5) . . ?
C6 C4 C7 119.7(5) . . ?
C6 C4 C2 121.1(6) . . ?
C2 C4 C7 119.2(5) . . ?
C7 C10 C9 119.6(6) . . ?
C11 C10 C7 118.6(6) . . ?
C11 C10 C9 121.8(6) . . ?
C5 C1 C17 120.4(5) . . ?
C3 C1 C5 119.9(6) . . ?
C3 C1 C17 119.8(6) . . ?
O1 C5 C6 118.6(6) . . ?
O1 C5 C1 121.3(6) . . ?
C6 C5 C1 120.1(5) . . ?
C7 C14 C16 118.6(6) . . ?
C13 C14 C7 119.2(6) . . ?
C13 C14 C16 122.2(6) . . ?
C4 C2 C8 119.0(6) . . ?
C3 C2 C4 118.1(5) . . ?
C3 C2 C8 122.9(6) . . ?
C1 C3 H3 119.1 . . ?
C2 C3 C1 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
N1 C17 C1 121.8(6) . . ?
N1 C17 H17 119.1 . . ?
C1 C17 H17 119.1 . . ?
C14 C16 H16 119.1 . . ?
C15 C16 C14 121.7(6) . . ?
C15 C16 H16 119.1 . . ?
N1 C18 H18 109.2 . . ?
N1 C18 C20 110.7(6) . . ?
N1 C18 C19 108.1(6) . . ?
C20 C18 H18 109.2 . . ?
C20 C18 C19 110.5(5) . . ?
C19 C18 H18 109.2 . . ?
C2 C8 H8 119.3 . . ?
C9 C8 C2 121.5(6) . . ?
C9 C8 H8 119.3 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(7) . . ?
C13 C12 H12 119.5 . . ?
C6 C15 H15 119.8 . . ?
C16 C15 C6 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(6) . . ?
C8 C9 H9 119.5 . . ?
C25 C20 C18 121.9(7) . . ?
C25 C20 C21 118.0(7) . . ?
C21 C20 C18 120.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 120.9(8) . . ?
C24 C25 H25 119.5 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.3(8) . . ?
C21 C22 H22 119.4 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.8 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(8) . . ?
C22 C21 H21 119.9 . . ?

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 C18 C20 C25 -45.2(9) . . . . ?
N1 C18 C20 C21 135.9(7) . . . . ?
C6 C4 C2 C3 1.0(8) . . . . ?
C6 C4 C2 C8 -179.2(6) . . . . ?
C7 C4 C2 C3 179.1(5) . . . . ?
C7 C4 C2 C8 -1.1(8) . . . . ?
C7 C10 C11 C12 -0.4(9) . . . . ?
C7 C10 C9 C8 -1.5(10) . . . . ?
C7 C14 C16 C15 -1.1(9) . . . . ?
C7 C14 C13 C12 -0.3(9) . . . . ?
C4 C6 C5 O1 -179.7(5) . . . . ?
C4 C6 C5 C1 -0.1(9) . . . . ?
C4 C6 C15 C16 -0.9(9) . . . . ?
C4 C7 C10 C11 -178.9(6) . . . . ?
C4 C7 C10 C9 1.3(9) . . . . ?
C4 C7 C14 C16 0.9(8) . . . . ?
C4 C7 C14 C13 179.2(5) . . . . ?
C4 C2 C3 C1 -0.2(9) . . . . ?
C4 C2 C8 C9 1.0(9) . . . . ?
C10 C7 C4 C6 178.1(6) . . . . ?
C10 C7 C4 C2 0.0(8) . . . . ?
C10 C7 C14 C16 -177.9(6) . . . . ?
C10 C7 C14 C13 0.4(9) . . . . ?
C10 C11 C12 C13 0.6(10) . . . . ?
C5 C6 C4 C7 -178.9(5) . . . . ?
C5 C6 C4 C2 -0.8(8) . . . . ?
C5 C6 C15 C16 178.7(6) . . . . ?
C5 C1 C3 C2 -0.7(9) . . . . ?
C5 C1 C17 N1 3.0(10) . . . . ?
C14 C7 C4 C6 -0.7(8) . . . . ?
C14 C7 C4 C2 -178.8(5) . . . . ?
C14 C7 C10 C11 -0.1(9) . . . . ?
C14 C7 C10 C9 -179.9(6) . . . . ?
C14 C16 C15 C6 1.2(9) . . . . ?
C2 C8 C9 C10 0.4(10) . . . . ?
C3 C1 C5 O1 -179.6(6) . . . . ?
C3 C1 C5 C6 0.8(9) . . . . ?
C3 C1 C17 N1 -177.7(6) . . . . ?
C3 C2 C8 C9 -179.3(6) . . . . ?
C17 N1 C18 C20 -128.0(6) . . . . ?
C17 N1 C18 C19 110.9(7) . . . . ?
C17 C1 C5 O1 -0.3(9) . . . . ?
C17 C1 C5 C6 -179.9(6) . . . . ?
C17 C1 C3 C2 -179.9(6) . . . . ?
C16 C14 C13 C12 178.0(6) . . . . ?
C18 N1 C17 C1 -179.9(6) . . . . ?
C18 C20 C25 C24 -177.2(6) . . . . ?
C18 C20 C21 C22 175.7(7) . . . . ?
C8 C2 C3 C1 180.0(6) . . . . ?
C11 C10 C9 C8 178.7(6) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C15 C6 C4 C7 0.7(8) . . . . ?
C15 C6 C4 C2 178.8(5) . . . . ?
C15 C6 C5 O1 0.7(9) . . . . ?
C15 C6 C5 C1 -179.7(6) . . . . ?
C13 C14 C16 C15 -179.4(6) . . . . ?
C9 C10 C11 C12 179.4(6) . . . . ?
C20 C25 C24 C23 1.7(12) . . . . ?
C19 C18 C20 C25 74.4(8) . . . . ?
C19 C18 C20 C21 -104.5(8) . . . . ?
C25 C20 C21 C22 -3.3(11) . . . . ?
C25 C24 C23 C22 -3.6(13) . . . . ?
C23 C22 C21 C20 1.4(13) . . . . ?
C21 C20 C25 C24 1.8(10) . . . . ?
C21 C22 C23 C24 2.1(13) . . . . ?

_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 1.924
_oxdiff_exptl_absorpt_empirical_full_min 0.545
####################################################################### 
# 
# 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_exp_1021_auto
_database_code_depnum_ccdc_archive 'CCDC 2426215'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 N2 O2 Zn'
_chemical_formula_sum            'C50 H36 N2 O2 Zn'
_chemical_formula_weight         762.18
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H36N2O2Zn
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2654(2)
_cell_length_b                   19.7207(5)
_cell_length_c                   19.9144(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3638.76(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.9620
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33062
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  -4.00   0.50   27.58    --   20.00  54.00  30.00  140
  2  ω      0.00 110.00   0.50   27.58    --   20.00  54.00  30.00  220
  3  ω    -74.00 110.00   0.50   27.58    --   20.00  54.00 150.00  368
  4  ω    -56.00 -31.00   0.50   27.58    --   20.00  54.00 120.00   50
  5  ω      2.00  27.00   0.50   27.58    --   20.00  54.00 120.00   50
  6  ω    -63.00 -36.00   0.50   27.58    --   20.00  54.00  60.00   54
  7  ω      7.00  46.00   0.50   27.58    --   20.00  54.00  60.00   78
  8  ω     -9.00  23.00   0.50   27.58    --   20.00  54.00  90.00   64
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0094167000
_diffrn_orient_matrix_UB_12      0.0011378000
_diffrn_orient_matrix_UB_13      -0.0353299000
_diffrn_orient_matrix_UB_21      -0.0609298000
_diffrn_orient_matrix_UB_22      0.0213543000
_diffrn_orient_matrix_UB_23      0.0042011000
_diffrn_orient_matrix_UB_31      0.0454396000
_diffrn_orient_matrix_UB_32      0.0288961000
_diffrn_orient_matrix_UB_33      -0.0017007000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                7594
_reflns_number_total             10670
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 2356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.031
_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)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00I(H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C00B(H00B), C00D(H00D), C00E(H00E), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C014(H014), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01J(H01N)
1.c Idealised Me refined as rotating group:
 C01H(H01H,H01I,H01J), C01I(H01K,H01L,H01M)
;
_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
Zn01 Zn 0.22796(4) 0.44482(2) 0.45081(2) 0.02241(11) Uani 1 1 d . . . . .
O002 O 0.1069(3) 0.51262(11) 0.49095(12) 0.0234(6) Uani 1 1 d . . . . .
O003 O 0.1336(3) 0.37313(13) 0.40232(13) 0.0324(7) Uani 1 1 d . . . . .
N004 N 0.3229(3) 0.38238(14) 0.51663(14) 0.0221(7) Uani 1 1 d . . . . .
N005 N 0.3338(3) 0.50872(15) 0.38912(14) 0.0251(7) Uani 1 1 d . . . . .
C20 C -0.0209(4) 0.58832(18) 0.59286(18) 0.0212(8) Uani 1 1 d . . . . .
H20 H -0.057537 0.544194 0.584116 0.025 Uiso 1 1 calc R U . . .
C007 C 0.1522(4) 0.57510(17) 0.49912(18) 0.0201(8) Uani 1 1 d . . . . .
C008 C 0.0904(3) 0.61494(16) 0.55154(19) 0.0185(7) Uani 1 1 d . . . . .
C009 C 0.1814(4) 0.31103(18) 0.39844(18) 0.0250(9) Uani 1 1 d . . . . .
C00A C 0.1416(4) 0.68155(17) 0.56414(17) 0.0196(8) Uani 1 1 d . . . . .
C00B C -0.0761(4) 0.62494(18) 0.64475(18) 0.0253(9) Uani 1 1 d . . . . .
H00B H -0.151378 0.606025 0.671151 0.030 Uiso 1 1 calc R U . . .
C00C C 0.1294(4) 0.26916(19) 0.34546(19) 0.0275(9) Uani 1 1 d . . . . .
C00D C 0.3399(4) 0.31875(18) 0.50252(18) 0.0248(8) Uani 1 1 d . . . . .
H00D H 0.396008 0.292923 0.533185 0.030 Uiso 1 1 calc R U . . .
C00E C 0.0323(4) 0.2954(2) 0.2962(2) 0.0321(10) Uani 1 1 d . . . . .
H00E H 0.004124 0.341688 0.298279 0.039 Uiso 1 1 calc R U . . .
C00F C -0.0237(4) 0.69087(18) 0.66046(17) 0.0238(9) Uani 1 1 d . . . . .
C00G C 0.3773(4) 0.40502(18) 0.58293(17) 0.0248(9) Uani 1 1 d . . . . .
H00G H 0.457325 0.373912 0.596550 0.030 Uiso 1 1 calc R U . . .
C00H C 0.4384(4) 0.47639(19) 0.57797(18) 0.0224(8) Uani 1 1 d . . . . .
C00I C 0.4193(4) 0.4864(2) 0.32978(19) 0.0322(10) Uani 1 1 d . . . . .
H00I H 0.460905 0.527870 0.308248 0.039 Uiso 1 1 calc R U . . .
C00J C 0.0867(4) 0.71851(17) 0.61998(18) 0.0225(8) Uani 1 1 d . . . . .
C00K C 0.2496(4) 0.71079(16) 0.52255(18) 0.0257(8) Uani 1 1 d . . . . .
C00L C 0.2758(4) 0.17338(16) 0.38683(18) 0.0276(8) Uani 1 1 d . . . . .
C00M C 0.3343(4) 0.57171(19) 0.40338(18) 0.0267(9) Uani 1 1 d . . . . .
H00M H 0.389542 0.599942 0.374502 0.032 Uiso 1 1 calc R U . . .
C00N C 0.3278(4) 0.21468(17) 0.43751(18) 0.0274(9) Uani 1 1 d . . . . .
H00N H 0.396128 0.196823 0.468360 0.033 Uiso 1 1 calc R U . . .
C00O C 0.3018(4) 0.77806(17) 0.5384(2) 0.0328(10) Uani 1 1 d . . . . .
H00O H 0.372440 0.798480 0.510356 0.039 Uiso 1 1 calc R U . . .
C00P C 0.5444(4) 0.4424(2) 0.35334(16) 0.0267(8) Uani 1 1 d . . . . .
C00Q C 0.3895(4) 0.52937(19) 0.61711(19) 0.0284(9) Uani 1 1 d . . . . .
H00Q H 0.310578 0.522281 0.646731 0.034 Uiso 1 1 calc R U . . .
C00R C 0.1739(4) 0.20068(19) 0.34069(18) 0.0263(9) Uani 1 1 d . . . . .
C00S C 0.3176(4) 0.10276(18) 0.3803(2) 0.0357(10) Uani 1 1 d . . . . .
H00S H 0.387050 0.084070 0.410088 0.043 Uiso 1 1 calc R U . . .
C00T C 0.2823(4) 0.28255(16) 0.44466(18) 0.0246(8) Uani 1 1 d . . . . .
C00U C 0.0150(4) 0.1858(2) 0.2420(2) 0.0327(10) Uani 1 1 d . . . . .
C00V C 0.6468(5) 0.3348(2) 0.3841(2) 0.0397(11) Uani 1 1 d . . . . .
H00V H 0.637028 0.287070 0.389079 0.048 Uiso 1 1 calc R U . . .
C00W C 0.4544(5) 0.5933(2) 0.6139(2) 0.0347(10) Uani 1 1 d . . . . .
H00W H 0.420174 0.629261 0.641385 0.042 Uiso 1 1 calc R U . . .
C00X C 0.2611(4) 0.60560(16) 0.45818(17) 0.0223(8) Uani 1 1 d . . . . .
C00Y C 0.5536(4) 0.48861(19) 0.53440(18) 0.0298(9) Uani 1 1 d . . . . .
H00Y H 0.589085 0.452858 0.507037 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.5328(4) 0.3730(2) 0.35882(19) 0.0334(10) Uani 1 1 d . . . . .
H00Z H 0.446288 0.351062 0.345221 0.040 Uiso 1 1 calc R U . . .
C010 C 0.1550(4) 0.0886(2) 0.2860(2) 0.0349(10) Uani 1 1 d . . . . .
C011 C 0.7738(5) 0.3663(2) 0.40197(19) 0.0379(10) Uani 1 1 d . . . . .
H011 H 0.852222 0.340200 0.418605 0.046 Uiso 1 1 calc R U . . .
C012 C 0.0908(5) 0.0479(2) 0.2364(2) 0.0406(11) Uani 1 1 d . . . . .
H012 H 0.113609 0.000966 0.234324 0.049 Uiso 1 1 calc R U . . .
C013 C 0.1431(4) 0.78449(18) 0.6346(2) 0.0296(10) Uani 1 1 d . . . . .
C014 C 0.2585(5) 0.06356(17) 0.3322(2) 0.0385(11) Uani 1 1 d . . . . .
H014 H 0.287299 0.017428 0.329120 0.046 Uiso 1 1 calc R U . . .
C015 C 0.6719(4) 0.4734(2) 0.3719(2) 0.0363(10) Uani 1 1 d . . . . .
H015 H 0.680790 0.521208 0.368224 0.044 Uiso 1 1 calc R U . . .
C016 C -0.0202(4) 0.2556(2) 0.2467(2) 0.0353(10) Uani 1 1 d . . . . .
H016 H -0.082634 0.274906 0.214094 0.042 Uiso 1 1 calc R U . . .
C017 C 0.2526(4) 0.81204(18) 0.5918(2) 0.0361(10) Uani 1 1 d . . . . .
H017 H 0.291173 0.855564 0.601575 0.043 Uiso 1 1 calc R U . . .
C018 C 0.1149(4) 0.1582(2) 0.2891(2) 0.0317(10) Uani 1 1 d . . . . .
C019 C -0.0047(5) 0.0750(2) 0.1907(2) 0.0465(13) Uani 1 1 d . . . . .
H019 H -0.045393 0.046623 0.157173 0.056 Uiso 1 1 calc R U . . .
C01A C 0.3031(4) 0.67295(18) 0.47025(19) 0.0289(9) Uani 1 1 d . . . . .
H01A H 0.371450 0.693230 0.440930 0.035 Uiso 1 1 calc R U . . .
C01B C 0.6165(4) 0.5519(2) 0.5305(2) 0.0391(10) Uani 1 1 d . . . . .
H01B H 0.693700 0.559586 0.500090 0.047 Uiso 1 1 calc R U . . .
C01C C -0.0752(4) 0.7285(2) 0.7154(2) 0.0330(10) Uani 1 1 d . . . . .
H01C H -0.150110 0.710551 0.742730 0.040 Uiso 1 1 calc R U . . .
C01D C -0.0425(5) 0.1426(2) 0.1927(2) 0.0423(12) Uani 1 1 d . . . . .
H01D H -0.108019 0.160136 0.160401 0.051 Uiso 1 1 calc R U . . .
C01E C -0.0173(5) 0.7919(2) 0.7301(2) 0.0396(12) Uani 1 1 d . . . . .
H01E H -0.052239 0.816726 0.767644 0.048 Uiso 1 1 calc R U . . .
C01F C 0.7871(5) 0.4357(2) 0.3957(2) 0.0421(11) Uani 1 1 d . . . . .
H01F H 0.874809 0.457487 0.407683 0.051 Uiso 1 1 calc R U . . .
C01G C 0.0897(5) 0.8186(2) 0.6908(2) 0.0378(11) Uani 1 1 d . . . . .
H01G H 0.128768 0.861633 0.702124 0.045 Uiso 1 1 calc R U . . .
C01H C 0.3202(4) 0.4524(2) 0.27858(18) 0.0475(12) Uani 1 1 d . . . . .
H01H H 0.277568 0.411604 0.298450 0.071 Uiso 1 1 calc R U . . .
H01I H 0.376138 0.439907 0.238709 0.071 Uiso 1 1 calc R U . . .
H01J H 0.243177 0.483937 0.265724 0.071 Uiso 1 1 calc R U . . .
C01I C 0.2553(5) 0.39717(19) 0.63351(17) 0.0401(11) Uani 1 1 d . . . . .
H01K H 0.173986 0.426006 0.620249 0.060 Uiso 1 1 calc R U . . .
H01L H 0.289300 0.410720 0.678131 0.060 Uiso 1 1 calc R U . . .
H01M H 0.223954 0.349715 0.634727 0.060 Uiso 1 1 calc R U . . .
C01J C 0.5679(5) 0.6039(2) 0.5706(2) 0.0434(12) Uani 1 1 d . . . . .
H01N H 0.612825 0.647155 0.568434 0.052 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
Zn01 O002 1.920(2) . ?
Zn01 O003 1.922(2) . ?
Zn01 N004 2.002(3) . ?
Zn01 N005 2.015(3) . ?
O002 C007 1.312(4) . ?
O003 C009 1.304(4) . ?
N004 C00D 1.296(4) . ?
N004 C00G 1.482(4) . ?
N005 C00I 1.488(4) . ?
N005 C00M 1.274(4) . ?
C20 H20 0.9500 . ?
C20 C008 1.420(5) . ?
C20 C00B 1.360(5) . ?
C007 C008 1.426(5) . ?
C007 C00X 1.430(5) . ?
C008 C00A 1.419(4) . ?
C009 C00C 1.424(5) . ?
C009 C00T 1.427(5) . ?
C00A C00J 1.423(5) . ?
C00A C00K 1.422(5) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.423(5) . ?
C00C C00E 1.428(5) . ?
C00C C00R 1.415(5) . ?
C00D H00D 0.9500 . ?
C00D C00T 1.457(5) . ?
C00E H00E 0.9500 . ?
C00E C016 1.351(5) . ?
C00F C00J 1.412(5) . ?
C00F C01C 1.407(5) . ?
C00G H00G 1.0000 . ?
C00G C00H 1.521(5) . ?
C00G C01I 1.522(5) . ?
C00H C00Q 1.380(5) . ?
C00H C00Y 1.396(5) . ?
C00I H00I 1.0000 . ?
C00I C00P 1.523(5) . ?
C00I C01H 1.527(5) . ?
C00J C013 1.432(5) . ?
C00K C00O 1.447(4) . ?
C00K C01A 1.373(5) . ?
C00L C00N 1.383(5) . ?
C00L C00R 1.423(5) . ?
C00L C00S 1.452(5) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.449(5) . ?
C00N H00N 0.9500 . ?
C00N C00T 1.411(4) . ?
C00O H00O 0.9500 . ?
C00O C017 1.337(5) . ?
C00P C00Z 1.376(5) . ?
C00P C015 1.381(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.399(5) . ?
C00R C018 1.435(5) . ?
C00S H00S 0.9500 . ?
C00S C014 1.347(5) . ?
C00U C016 1.417(6) . ?
C00U C018 1.425(6) . ?
C00U C01D 1.404(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.393(5) . ?
C00V C011 1.377(6) . ?
C00W H00W 0.9500 . ?
C00W C01J 1.376(6) . ?
C00X C01A 1.405(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01B 1.380(5) . ?
C00Z H00Z 0.9500 . ?
C010 C012 1.406(5) . ?
C010 C014 1.418(6) . ?
C010 C018 1.422(5) . ?
C011 H011 0.9500 . ?
C011 C01F 1.380(5) . ?
C012 H012 0.9500 . ?
C012 C019 1.377(6) . ?
C013 C017 1.432(5) . ?
C013 C01G 1.397(5) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01F 1.384(5) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01D 1.378(6) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01J 1.375(6) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.391(5) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01G 1.369(6) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9800 . ?
C01H H01I 0.9800 . ?
C01H H01J 0.9800 . ?
C01I H01K 0.9800 . ?
C01I H01L 0.9800 . ?
C01I H01M 0.9800 . ?
C01J H01N 0.9500 . ?

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
O002 Zn01 O003 117.10(11) . . ?
O002 Zn01 N004 114.36(11) . . ?
O002 Zn01 N005 95.91(11) . . ?
O003 Zn01 N004 94.38(11) . . ?
O003 Zn01 N005 112.03(12) . . ?
N004 Zn01 N005 124.75(12) . . ?
C007 O002 Zn01 121.3(2) . . ?
C009 O003 Zn01 124.5(2) . . ?
C00D N004 Zn01 120.5(2) . . ?
C00D N004 C00G 116.3(3) . . ?
C00G N004 Zn01 123.2(2) . . ?
C00I N005 Zn01 123.9(2) . . ?
C00M N005 Zn01 118.4(3) . . ?
C00M N005 C00I 117.6(3) . . ?
C008 C20 H20 119.4 . . ?
C00B C20 H20 119.4 . . ?
C00B C20 C008 121.1(3) . . ?
O002 C007 C008 118.7(3) . . ?
O002 C007 C00X 123.4(3) . . ?
C008 C007 C00X 118.0(3) . . ?
C20 C008 C007 120.8(3) . . ?
C00A C008 C20 118.9(3) . . ?
C00A C008 C007 120.3(3) . . ?
O003 C009 C00C 118.3(3) . . ?
O003 C009 C00T 123.6(3) . . ?
C00C C009 C00T 118.1(3) . . ?
C008 C00A C00J 119.5(3) . . ?
C008 C00A C00K 120.5(3) . . ?
C00K C00A C00J 119.9(3) . . ?
C20 C00B H00B 119.2 . . ?
C20 C00B C00F 121.6(4) . . ?
C00F C00B H00B 119.2 . . ?
C009 C00C C00E 120.8(3) . . ?
C00R C00C C009 120.3(4) . . ?
C00R C00C C00E 118.9(3) . . ?
N004 C00D H00D 116.5 . . ?
N004 C00D C00T 127.0(3) . . ?
C00T C00D H00D 116.5 . . ?
C00C C00E H00E 119.4 . . ?
C016 C00E C00C 121.1(4) . . ?
C016 C00E H00E 119.4 . . ?
C00J C00F C00B 118.3(3) . . ?
C01C C00F C00B 122.5(4) . . ?
C01C C00F C00J 119.1(3) . . ?
N004 C00G H00G 108.0 . . ?
N004 C00G C00H 110.3(3) . . ?
N004 C00G C01I 107.8(3) . . ?
C00H C00G H00G 108.0 . . ?
C00H C00G C01I 114.4(3) . . ?
C01I C00G H00G 108.0 . . ?
C00Q C00H C00G 122.8(4) . . ?
C00Q C00H C00Y 118.1(4) . . ?
C00Y C00H C00G 119.0(3) . . ?
N005 C00I H00I 107.7 . . ?
N005 C00I C00P 109.2(3) . . ?
N005 C00I C01H 109.9(3) . . ?
C00P C00I H00I 107.7 . . ?
C00P C00I C01H 114.4(3) . . ?
C01H C00I H00I 107.7 . . ?
C00A C00J C013 119.6(4) . . ?
C00F C00J C00A 120.5(3) . . ?
C00F C00J C013 119.9(3) . . ?
C00A C00K C00O 118.7(3) . . ?
C01A C00K C00A 118.4(3) . . ?
C01A C00K C00O 122.9(4) . . ?
C00N C00L C00R 118.6(3) . . ?
C00N C00L C00S 122.5(4) . . ?
C00R C00L C00S 118.8(3) . . ?
N005 C00M H00M 116.0 . . ?
N005 C00M C00X 128.0(3) . . ?
C00X C00M H00M 116.0 . . ?
C00L C00N H00N 119.1 . . ?
C00L C00N C00T 121.9(4) . . ?
C00T C00N H00N 119.1 . . ?
C00K C00O H00O 119.4 . . ?
C017 C00O C00K 121.3(4) . . ?
C017 C00O H00O 119.4 . . ?
C00Z C00P C00I 122.1(4) . . ?
C00Z C00P C015 119.0(4) . . ?
C015 C00P C00I 118.8(4) . . ?
C00H C00Q H00Q 119.5 . . ?
C00H C00Q C00W 121.0(4) . . ?
C00W C00Q H00Q 119.5 . . ?
C00C C00R C00L 120.7(3) . . ?
C00C C00R C018 119.6(4) . . ?
C00L C00R C018 119.6(3) . . ?
C00L C00S H00S 119.8 . . ?
C014 C00S C00L 120.4(4) . . ?
C014 C00S H00S 119.8 . . ?
C009 C00T C00D 123.9(3) . . ?
C00N C00T C009 120.3(3) . . ?
C00N C00T C00D 115.8(3) . . ?
C016 C00U C018 118.5(4) . . ?
C01D C00U C016 123.2(4) . . ?
C01D C00U C018 118.3(4) . . ?
C00Z C00V H00V 120.1 . . ?
C011 C00V H00V 120.1 . . ?
C011 C00V C00Z 119.8(4) . . ?
C00Q C00W H00W 120.2 . . ?
C01J C00W C00Q 119.6(4) . . ?
C01J C00W H00W 120.2 . . ?
C007 C00X C00M 124.5(3) . . ?
C01A C00X C007 119.7(3) . . ?
C01A C00X C00M 115.8(3) . . ?
C00H C00Y H00Y 119.5 . . ?
C01B C00Y C00H 120.9(4) . . ?
C01B C00Y H00Y 119.5 . . ?
C00P C00Z C00V 120.5(4) . . ?
C00P C00Z H00Z 119.7 . . ?
C00V C00Z H00Z 119.7 . . ?
C012 C010 C014 122.9(4) . . ?
C012 C010 C018 118.0(4) . . ?
C014 C010 C018 119.1(4) . . ?
C00V C011 H011 120.0 . . ?
C00V C011 C01F 120.0(4) . . ?
C01F C011 H011 120.0 . . ?
C010 C012 H012 119.5 . . ?
C019 C012 C010 120.9(4) . . ?
C019 C012 H012 119.5 . . ?
C017 C013 C00J 118.9(4) . . ?
C01G C013 C00J 118.1(4) . . ?
C01G C013 C017 123.1(4) . . ?
C00S C014 C010 122.4(4) . . ?
C00S C014 H014 118.8 . . ?
C010 C014 H014 118.8 . . ?
C00P C015 H015 119.5 . . ?
C00P C015 C01F 120.9(4) . . ?
C01F C015 H015 119.5 . . ?
C00E C016 C00U 122.0(4) . . ?
C00E C016 H016 119.0 . . ?
C00U C016 H016 119.0 . . ?
C00O C017 C013 121.6(3) . . ?
C00O C017 H017 119.2 . . ?
C013 C017 H017 119.2 . . ?
C00U C018 C00R 119.7(4) . . ?
C010 C018 C00R 119.6(4) . . ?
C010 C018 C00U 120.7(4) . . ?
C012 C019 H019 119.3 . . ?
C012 C019 C01D 121.3(4) . . ?
C01D C019 H019 119.3 . . ?
C00K C01A C00X 122.9(3) . . ?
C00K C01A H01A 118.5 . . ?
C00X C01A H01A 118.5 . . ?
C00Y C01B H01B 119.9 . . ?
C01J C01B C00Y 120.3(4) . . ?
C01J C01B H01B 119.9 . . ?
C00F C01C H01C 119.8 . . ?
C01E C01C C00F 120.5(4) . . ?
C01E C01C H01C 119.8 . . ?
C00U C01D H01D 119.7 . . ?
C019 C01D C00U 120.7(5) . . ?
C019 C01D H01D 119.7 . . ?
C01C C01E H01E 119.8 . . ?
C01G C01E C01C 120.3(4) . . ?
C01G C01E H01E 119.8 . . ?
C011 C01F C015 119.6(4) . . ?
C011 C01F H01F 120.2 . . ?
C015 C01F H01F 120.2 . . ?
C013 C01G H01G 119.0 . . ?
C01E C01G C013 122.0(4) . . ?
C01E C01G H01G 119.0 . . ?
C00I C01H H01H 109.5 . . ?
C00I C01H H01I 109.5 . . ?
C00I C01H H01J 109.5 . . ?
H01H C01H H01I 109.5 . . ?
H01H C01H H01J 109.5 . . ?
H01I C01H H01J 109.5 . . ?
C00G C01I H01K 109.5 . . ?
C00G C01I H01L 109.5 . . ?
C00G C01I H01M 109.5 . . ?
H01K C01I H01L 109.5 . . ?
H01K C01I H01M 109.5 . . ?
H01L C01I H01M 109.5 . . ?
C00W C01J H01N 120.0 . . ?
C01B C01J C00W 120.0(4) . . ?
C01B C01J H01N 120.0 . . ?

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
Zn01 O002 C007 C008 -154.0(2) . . . . ?
Zn01 O002 C007 C00X 25.9(4) . . . . ?
Zn01 O003 C009 C00C -160.5(2) . . . . ?
Zn01 O003 C009 C00T 19.9(5) . . . . ?
Zn01 N004 C00D C00T -7.5(5) . . . . ?
Zn01 N004 C00G C00H -35.5(4) . . . . ?
Zn01 N004 C00G C01I 90.1(3) . . . . ?
Zn01 N005 C00I C00P -62.8(4) . . . . ?
Zn01 N005 C00I C01H 63.3(4) . . . . ?
Zn01 N005 C00M C00X -3.2(5) . . . . ?
O002 C007 C008 C20 -1.8(5) . . . . ?
O002 C007 C008 C00A 176.8(3) . . . . ?
O002 C007 C00X C00M -0.2(5) . . . . ?
O002 C007 C00X C01A 179.8(3) . . . . ?
O003 C009 C00C C00E 2.6(5) . . . . ?
O003 C009 C00C C00R -177.6(3) . . . . ?
O003 C009 C00T C00D 2.0(6) . . . . ?
O003 C009 C00T C00N 179.4(3) . . . . ?
N004 C00D C00T C009 -8.3(6) . . . . ?
N004 C00D C00T C00N 174.2(4) . . . . ?
N004 C00G C00H C00Q 123.2(4) . . . . ?
N004 C00G C00H C00Y -60.0(4) . . . . ?
N005 C00I C00P C00Z 91.0(4) . . . . ?
N005 C00I C00P C015 -86.8(4) . . . . ?
N005 C00M C00X C007 -12.4(6) . . . . ?
N005 C00M C00X C01A 167.6(4) . . . . ?
C20 C008 C00A C00J 3.7(5) . . . . ?
C20 C008 C00A C00K -178.0(3) . . . . ?
C20 C00B C00F C00J 1.0(5) . . . . ?
C20 C00B C00F C01C -177.5(3) . . . . ?
C007 C008 C00A C00J -175.0(3) . . . . ?
C007 C008 C00A C00K 3.3(5) . . . . ?
C007 C00X C01A C00K 3.6(5) . . . . ?
C008 C20 C00B C00F -0.8(5) . . . . ?
C008 C007 C00X C00M 179.7(3) . . . . ?
C008 C007 C00X C01A -0.3(5) . . . . ?
C008 C00A C00J C00F -3.6(5) . . . . ?
C008 C00A C00J C013 177.1(3) . . . . ?
C008 C00A C00K C00O -178.2(3) . . . . ?
C008 C00A C00K C01A -0.2(5) . . . . ?
C009 C00C C00E C016 -178.4(4) . . . . ?
C009 C00C C00R C00L -2.7(5) . . . . ?
C009 C00C C00R C018 176.8(3) . . . . ?
C00A C00J C013 C017 0.8(5) . . . . ?
C00A C00J C013 C01G -178.3(3) . . . . ?
C00A C00K C00O C017 1.4(5) . . . . ?
C00A C00K C01A C00X -3.3(5) . . . . ?
C00B C20 C008 C007 177.2(3) . . . . ?
C00B C20 C008 C00A -1.5(5) . . . . ?
C00B C00F C00J C00A 1.2(5) . . . . ?
C00B C00F C00J C013 -179.5(3) . . . . ?
C00B C00F C01C C01E 177.9(4) . . . . ?
C00C C009 C00T C00D -177.6(3) . . . . ?
C00C C009 C00T C00N -0.2(5) . . . . ?
C00C C00E C016 C00U 1.6(6) . . . . ?
C00C C00R C018 C00U 1.7(5) . . . . ?
C00C C00R C018 C010 -177.4(3) . . . . ?
C00D N004 C00G C00H 144.4(3) . . . . ?
C00D N004 C00G C01I -90.0(4) . . . . ?
C00E C00C C00R C00L 177.0(3) . . . . ?
C00E C00C C00R C018 -3.4(5) . . . . ?
C00F C00J C013 C017 -178.5(3) . . . . ?
C00F C00J C013 C01G 2.4(5) . . . . ?
C00F C01C C01E C01G 0.6(6) . . . . ?
C00G N004 C00D C00T 172.6(3) . . . . ?
C00G C00H C00Q C00W 176.2(3) . . . . ?
C00G C00H C00Y C01B -177.1(3) . . . . ?
C00H C00Q C00W C01J 0.5(6) . . . . ?
C00H C00Y C01B C01J 1.1(6) . . . . ?
C00I N005 C00M C00X -179.7(3) . . . . ?
C00I C00P C00Z C00V -176.4(4) . . . . ?
C00I C00P C015 C01F 177.9(3) . . . . ?
C00J C00A C00K C00O 0.2(5) . . . . ?
C00J C00A C00K C01A 178.2(3) . . . . ?
C00J C00F C01C C01E -0.6(5) . . . . ?
C00J C013 C017 C00O 0.8(6) . . . . ?
C00J C013 C01G C01E -2.5(6) . . . . ?
C00K C00A C00J C00F 178.1(3) . . . . ?
C00K C00A C00J C013 -1.2(5) . . . . ?
C00K C00O C017 C013 -1.9(6) . . . . ?
C00L C00N C00T C009 -0.9(5) . . . . ?
C00L C00N C00T C00D 176.7(3) . . . . ?
C00L C00R C018 C00U -178.8(3) . . . . ?
C00L C00R C018 C010 2.2(5) . . . . ?
C00L C00S C014 C010 0.4(6) . . . . ?
C00M N005 C00I C00P 113.4(4) . . . . ?
C00M N005 C00I C01H -120.4(4) . . . . ?
C00M C00X C01A C00K -176.4(3) . . . . ?
C00N C00L C00R C00C 1.6(5) . . . . ?
C00N C00L C00R C018 -178.0(3) . . . . ?
C00N C00L C00S C014 176.6(4) . . . . ?
C00O C00K C01A C00X 174.6(3) . . . . ?
C00P C015 C01F C011 -0.9(6) . . . . ?
C00Q C00H C00Y C01B -0.1(5) . . . . ?
C00Q C00W C01J C01B 0.4(6) . . . . ?
C00R C00C C00E C016 1.8(6) . . . . ?
C00R C00L C00N C00T 0.3(5) . . . . ?
C00R C00L C00S C014 -1.4(6) . . . . ?
C00S C00L C00N C00T -177.7(4) . . . . ?
C00S C00L C00R C00C 179.6(3) . . . . ?
C00S C00L C00R C018 0.1(5) . . . . ?
C00T C009 C00C C00E -177.7(3) . . . . ?
C00T C009 C00C C00R 2.0(5) . . . . ?
C00V C011 C01F C015 0.4(6) . . . . ?
C00X C007 C008 C20 178.3(3) . . . . ?
C00X C007 C008 C00A -3.0(5) . . . . ?
C00Y C00H C00Q C00W -0.7(5) . . . . ?
C00Y C01B C01J C00W -1.2(6) . . . . ?
C00Z C00P C015 C01F 0.0(6) . . . . ?
C00Z C00V C011 C01F 1.0(6) . . . . ?
C010 C012 C019 C01D -1.1(6) . . . . ?
C011 C00V C00Z C00P -1.9(6) . . . . ?
C012 C010 C014 C00S -178.9(4) . . . . ?
C012 C010 C018 C00R 177.6(3) . . . . ?
C012 C010 C018 C00U -1.5(6) . . . . ?
C012 C019 C01D C00U -0.5(6) . . . . ?
C014 C010 C012 C019 -177.2(4) . . . . ?
C014 C010 C018 C00R -3.2(6) . . . . ?
C014 C010 C018 C00U 177.8(3) . . . . ?
C015 C00P C00Z C00V 1.5(6) . . . . ?
C016 C00U C018 C00R 1.6(6) . . . . ?
C016 C00U C018 C010 -179.3(4) . . . . ?
C016 C00U C01D C019 -179.7(4) . . . . ?
C017 C013 C01G C01E 178.5(4) . . . . ?
C018 C00U C016 C00E -3.3(6) . . . . ?
C018 C00U C01D C019 1.0(6) . . . . ?
C018 C010 C012 C019 2.0(6) . . . . ?
C018 C010 C014 C00S 1.9(6) . . . . ?
C01A C00K C00O C017 -176.5(4) . . . . ?
C01C C00F C00J C00A 179.8(3) . . . . ?
C01C C00F C00J C013 -0.9(5) . . . . ?
C01C C01E C01G C013 1.0(6) . . . . ?
C01D C00U C016 C00E 177.4(4) . . . . ?
C01D C00U C018 C00R -179.0(3) . . . . ?
C01D C00U C018 C010 0.0(6) . . . . ?
C01G C013 C017 C00O 179.8(4) . . . . ?
C01H C00I C00P C00Z -32.5(5) . . . . ?
C01H C00I C00P C015 149.6(4) . . . . ?
C01I C00G C00H C00Q 1.3(5) . . . . ?
C01I C00G C00H C00Y 178.2(3) . . . . ?

_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 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.941
