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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_305
_database_code_depnum_ccdc_archive 'CCDC 2159108'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C38 H32 N2 O2 Zn'
_chemical_formula_sum            'C38 H32 N2 O2 Zn'
_chemical_formula_weight         614.085
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           ' P 31 2"'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z+1/3
3 -x+y,-x,z+2/3
4 x-y,-y,-z+2/3
5 -x,-x+y,-z+1/3
6 y,x,-z

_symmetry_Int_Tables_number      152
_cell_length_a                   8.6360(5)
_cell_length_b                   8.6360(5)
_cell_length_c                   34.785(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2246.7(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2950
_cell_measurement_theta_min      2.7150
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       plate
_exptl_crystal_F_000             961.544
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.123
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            10148
_diffrn_reflns_point_group_measured_fraction_full 0.9698
_diffrn_reflns_point_group_measured_fraction_max 0.9659
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.72
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  70.00   0.50   15.66    --   20.00  54.00-150.00  212
  2  ω     83.00 109.00   0.50   15.66    --   20.00  54.00-150.00   52
  3  ω    -23.00   3.00   0.50   15.66    --   20.00  54.00  60.00   52
  4  ω    -63.00 -10.00   0.50   15.66    --   20.00  54.00-180.00  106
  5  ω    -13.00  31.00   0.50   15.66    --   20.00  54.00 120.00   88
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.915
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              42
_reflns_limit_l_min              -42
_reflns_number_gt                2437
_reflns_number_total             2858
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.6219
_refine_diff_density_min         -0.4907
_refine_diff_density_rms         0.0657
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_d_res_high            0.8109
_refine_ls_d_res_low             7.4790
_refine_ls_goodness_of_fit_ref   1.0673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.0079
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.1743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0619
_olex2_refinement_description    
;
1. Restrained distances
 Zn2-O002 \\sim Zn2-O0
 with sigma of 0.02
 C00C-C00G \\sim C4-C6
 with sigma of 0.04
 O002-C007 \\sim O0-C1
 with sigma of 0.02
 C007-C00C \\sim C1-C4
 with sigma of 0.04
 N1-C009 \\sim N1-C2
 with sigma of 0.02
 C006-C007 \\sim C0-C1
 with sigma of 0.02
 C006-C00F \\sim C0-C5
 with sigma of 0.02
 C009-C00C \\sim C2-C4
 with sigma of 0.04
 C006-C00G \\sim C0-C6
 with sigma of 0.02
 C00F-C00G \\sim C5-C6
 with sigma of 0.04
 C007-C00A \\sim C1-C3
 with sigma of 0.02
 C009-C00A \\sim C2-C3
 with sigma of 0.02
 C007-C00G \\sim C1-C6
 with sigma of 0.04
 C00A-C00C \\sim C3-C4
 with sigma of 0.02
 C00C-C00L \\sim C4-C8
 with sigma of 0.02
 C00F-C00M \\sim C5-C00N
 with sigma of 0.04
 C00F-C00K \\sim C5-C7
 with sigma of 0.02
 C00J-C00L \\sim C9-C8
 with sigma of 0.04
 C00G-C00J \\sim C6-C9
 with sigma of 0.02
 C00G-C00L \\sim C6-C8
 with sigma of 0.02
 C006-C00L \\sim C0-C8
 with sigma of 0.04
 C007-C009 \\sim C1-C2
 with sigma of 0.04
 C00J-C00M \\sim C9-C00N
 with sigma of 0.02
 C007-C00F \\sim C1-C5
 with sigma of 0.04
 C00A-C00L \\sim C3-C8
 with sigma of 0.04
 C00K-C00M \\sim C7-C00N
 with sigma of 0.02
 Zn2-C007 \\sim Zn2-C1
 with sigma of 0.04
 C00G-C00M \\sim C6-C00N
 with sigma of 0.04
 O002-C006 \\sim O0-C0
 with sigma of 0.04
 C00J-C00K \\sim C9-C7
 with sigma of 0.04
 O002-C00A \\sim O0-C3
 with sigma of 0.04
 N1-C00A \\sim N1-C3
 with sigma of 0.04
 C006-C00A \\sim C0-C3
 with sigma of 0.04
 C006-C00J \\sim C0-C9
 with sigma of 0.04
 C006-C00K \\sim C0-C7
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C009 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O002) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(O0) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O0, C7, C5, C0, C9, C1, C6, C2, C8, C3, C00N, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O002, C00J, C00F, C006, C00L, C007, C00G, C009, C00K, C00A, C00M, C00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O0)=Sof(C0)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C00N)=
 Sof(H00N)=1-FVAR(1)
 Sof(O002)=Sof(C006)=Sof(C007)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(C00C)=
 Sof(H00C)=Sof(C00F)=Sof(H00F)=Sof(C00G)=Sof(C00J)=Sof(H00J)=Sof(C00K)=
 Sof(H00K)=Sof(C00L)=Sof(H00L)=Sof(C00M)=Sof(H00M)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C005(H005)
5.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C2(H2),
  C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C00N(H00N)
5.c Idealised Me refined as rotating group:
 C00H(H00a,H00g,H00h)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Zn2 Zn 0.07029(4) 0.0 0.3333333333333333 0.02942(11) Uani 1.000000 2 DS T P .
O002 O -0.0760(18) -0.0302(16) 0.3783(3) 0.029(2) Uani 0.47(2) 1 D U . 1
N1 N 0.2875(2) 0.2342(3) 0.34514(5) 0.0275(4) Uani 1.000000 1 D . . .
C004 C 0.5338(3) 0.6605(4) 0.30882(7) 0.0383(7) Uani 1.000000 1 . . . .
H004 H 0.6185(3) 0.6884(4) 0.32807(7) 0.0460(8) Uiso 1.000000 1 R . . .
C005 C 0.4391(3) 0.3355(3) 0.31785(6) 0.0318(6) Uani 1.000000 1 . . . .
H005 H 0.5501(3) 0.3914(3) 0.33283(6) 0.0382(7) Uiso 1.000000 1 R . . .
C006 C -0.1293(17) 0.0308(17) 0.4415(3) 0.025(2) Uani 0.47(2) 1 D U . 1
C007 C -0.0148(16) 0.0710(16) 0.4081(3) 0.024(2) Uani 0.47(2) 1 D U . 1
C008 C 0.4217(3) 0.4837(3) 0.29848(6) 0.0315(6) Uani 1.000000 1 . . . .
C009 C 0.285(2) 0.2928(17) 0.3803(4) 0.024(2) Uani 0.47(2) 1 D U . 1
H009 H 0.388(2) 0.3989(17) 0.3865(4) 0.028(2) Uiso 0.47(2) 1 R . . 1
C00A C 0.1554(18) 0.2260(17) 0.4106(3) 0.025(2) Uani 0.47(2) 1 D U . 1
C00B C 0.2844(4) 0.5828(4) 0.25149(7) 0.0425(7) Uani 1.000000 1 . . . .
H00B H 0.2000(4) 0.5558(4) 0.23224(7) 0.0510(8) Uiso 1.000000 1 R . . .
C00C C 0.2107(17) 0.3340(17) 0.4452(3) 0.031(2) Uani 0.47(2) 1 D U . 1
H00C H 0.3257(17) 0.4320(17) 0.4467(3) 0.038(3) Uiso 0.47(2) 1 R . . 1
C00D C 0.5202(4) 0.7972(4) 0.29043(8) 0.0457(7) Uani 1.000000 1 . . . .
H00D H 0.5944(4) 0.9154(4) 0.29780(8) 0.0548(9) Uiso 1.000000 1 R . . .
C00E C 0.3975(4) 0.7574(4) 0.26150(8) 0.0480(8) Uani 1.000000 1 . . . .
H00E H 0.3912(4) 0.8488(4) 0.24876(8) 0.0576(9) Uiso 1.000000 1 R . . .
C00F C -0.3044(17) -0.1187(17) 0.4399(3) 0.031(2) Uani 0.47(2) 1 D U . 1
H00F H -0.3394(17) -0.1950(17) 0.4188(3) 0.038(3) Uiso 0.47(2) 1 R . . 1
C00G C -0.0759(18) 0.1435(18) 0.4740(3) 0.032(2) Uani 0.47(2) 1 D U . 1
C00H C 0.4488(3) 0.2062(4) 0.28977(6) 0.0394(6) Uani 1.000000 1 . . . .
H00a H 0.4577(19) 0.1152(11) 0.30376(6) 0.0590(9) Uiso 1.000000 1 GR . . .
H00g H 0.3429(9) 0.1520(14) 0.2742(3) 0.0590(9) Uiso 1.000000 1 GR . . .
H00h H 0.5520(11) 0.2698(5) 0.2736(3) 0.0590(9) Uiso 1.000000 1 GR . . .
C00I C 0.2949(3) 0.4459(3) 0.26984(7) 0.0358(6) Uani 1.000000 1 . . . .
H00I H 0.2167(3) 0.3278(3) 0.26297(7) 0.0430(7) Uiso 1.000000 1 R . . .
C00J C -0.2028(18) 0.1043(19) 0.5052(2) 0.039(2) Uani 0.47(2) 1 D U . 1
H00J H -0.1703(18) 0.1758(19) 0.5270(2) 0.046(3) Uiso 0.47(2) 1 R . . 1
C00K C -0.4219(18) -0.1516(17) 0.4692(3) 0.044(2) Uani 0.47(2) 1 D U . 1
H00K H -0.5372(18) -0.2491(17) 0.4676(3) 0.053(3) Uiso 0.47(2) 1 R . . 1
C00L C 0.0973(18) 0.2947(18) 0.4759(3) 0.035(2) Uani 0.47(2) 1 D U . 1
H00L H 0.1339(18) 0.3669(18) 0.4976(3) 0.043(3) Uiso 0.47(2) 1 R . . 1
C00M C -0.371(2) -0.0408(19) 0.5015(3) 0.044(2) Uani 0.47(2) 1 D U . 1
H00M H -0.454(2) -0.0661(19) 0.5210(3) 0.052(3) Uiso 0.47(2) 1 R . . 1
O0 O -0.0376(16) -0.0124(13) 0.3831(3) 0.0271(19) Uani 0.53(2) 1 D U . 2
C0 C -0.0861(15) 0.0761(16) 0.4444(3) 0.028(2) Uani 0.53(2) 1 D U . 2
C1 C 0.0275(16) 0.1098(14) 0.4105(2) 0.020(2) Uani 0.53(2) 1 D U . 2
C2 C 0.3131(19) 0.3258(18) 0.3765(3) 0.029(2) Uani 0.53(2) 1 D U . 2
H2 H 0.4162(19) 0.4373(18) 0.3780(3) 0.035(3) Uiso 0.53(2) 1 R . . 2
C3 C 0.1938(15) 0.2678(14) 0.4089(2) 0.0224(19) Uani 0.53(2) 1 D U . 2
C4 C 0.2485(16) 0.3916(17) 0.4403(3) 0.034(2) Uani 0.53(2) 1 D U . 2
H4 H 0.3576(16) 0.4974(17) 0.4388(3) 0.041(3) Uiso 0.53(2) 1 R . . 2
C5 C -0.2539(16) -0.0796(15) 0.4473(3) 0.036(2) Uani 0.53(2) 1 D U . 2
H5 H -0.2915(16) -0.1639(15) 0.4277(3) 0.043(3) Uiso 0.53(2) 1 R . . 2
C6 C -0.0248(17) 0.2006(16) 0.4750(2) 0.031(2) Uani 0.53(2) 1 D U . 2
C7 C -0.3651(16) -0.1114(16) 0.4786(3) 0.049(2) Uani 0.53(2) 1 D U . 2
H7 H -0.4768(16) -0.2143(16) 0.4799(3) 0.058(3) Uiso 0.53(2) 1 R . . 2
C8 C 0.1461(16) 0.3591(17) 0.4719(2) 0.037(2) Uani 0.53(2) 1 D U . 2
H8 H 0.1874(16) 0.4412(17) 0.4919(2) 0.045(3) Uiso 0.53(2) 1 R . . 2
C9 C -0.1405(18) 0.1653(18) 0.5062(2) 0.045(2) Uani 0.53(2) 1 D U . 2
H9 H -0.1043(18) 0.2468(18) 0.5263(2) 0.054(3) Uiso 0.53(2) 1 R . . 2
C00N C -0.3059(19) 0.0135(16) 0.5079(3) 0.044(2) Uani 0.53(2) 1 D U . 2
H00N H -0.3791(19) -0.0054(16) 0.5291(3) 0.053(3) Uiso 0.53(2) 1 R . . 2


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
Zn2 O002 1.944(14) . y
Zn2 O002 1.944(14) 4 y
Zn2 N1 1.9961(19) . y
Zn2 N1 1.9961(19) 4 y
Zn2 O0 1.944(12) 4 y
Zn2 O0 1.944(12) . y
O002 C007 1.286(11) . ?
N1 C005 1.495(3) . ?
N1 C009 1.328(13) . ?
N1 C2 1.299(12) . ?
C004 H004 0.9300 . ?
C004 C008 1.386(3) . ?
C004 C00D 1.398(3) . ?
C005 H005 0.9800 . ?
C005 C008 1.519(3) . ?
C005 C00H 1.517(3) . ?
C006 C007 1.451(12) . ?
C006 C00F 1.415(10) . ?
C006 C00G 1.410(9) . ?
C007 C00A 1.412(10) . ?
C008 C00I 1.393(3) . ?
C009 H009 0.9300 . ?
C009 C00A 1.432(12) . ?
C00A C00C 1.450(11) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.370(3) . ?
C00B C00I 1.385(3) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.370(11) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.374(3) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00K 1.362(11) . ?
C00G C00J 1.457(11) . ?
C00G C00L 1.412(10) . ?
C00H H00a 0.9600 . ?
C00H H00g 0.9600 . ?
C00H H00h 0.9600 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00M 1.372(10) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.397(10) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
O0 C1 1.320(9) . ?
C0 C1 1.467(10) . ?
C0 C5 1.404(8) . ?
C0 C6 1.414(9) . ?
C1 C3 1.403(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.439(10) . ?
C3 C4 1.431(10) . ?
C4 H4 0.9300 . ?
C4 C8 1.349(9) . ?
C5 H5 0.9300 . ?
C5 C7 1.385(10) . ?
C6 C8 1.430(9) . ?
C6 C9 1.402(10) . ?
C7 H7 0.9300 . ?
C7 C00N 1.382(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C00N 1.375(9) . ?
C00N H00N 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Zn2 O002 108.7(8) 4 . y
N1 Zn2 O002 100.9(3) . . y
N1 Zn2 O002 108.4(4) . 4 y
N1 Zn2 O002 108.4(4) 4 . y
N1 Zn2 O002 100.9(3) 4 4 y
N1 Zn2 N1 128.66(11) 4 . y
O0 Zn2 O002 9.8(5) 4 4 y
O0 Zn2 O002 117.3(4) 4 . y
O0 Zn2 O002 9.8(5) . . y
O0 Zn2 O002 117.3(4) . 4 y
O0 Zn2 N1 93.1(3) 4 4 y
O0 Zn2 N1 93.1(3) . . y
O0 Zn2 N1 109.7(3) 4 . y
O0 Zn2 N1 109.7(3) . 4 y
O0 Zn2 O0 126.3(7) 4 . y
C007 O002 Zn2 122.5(8) . . ?
C005 N1 Zn2 124.52(14) . . ?
C009 N1 Zn2 112.9(5) . . ?
C009 N1 C005 122.6(6) . . ?
C2 N1 Zn2 125.3(5) . . ?
C2 N1 C005 110.1(5) . . ?
C2 N1 C009 13.0(8) . . ?
C008 C004 H004 119.86(16) . . ?
C00D C004 H004 119.86(17) . . ?
C00D C004 C008 120.3(3) . . ?
H005 C005 N1 107.76(11) . . ?
C008 C005 N1 110.37(18) . . ?
C008 C005 H005 107.76(13) . . ?
C00H C005 N1 109.43(19) . . ?
C00H C005 H005 107.76(13) . . ?
C00H C005 C008 113.56(19) . . ?
C00F C006 C007 118.5(7) . . ?
C00G C006 C007 121.9(7) . . ?
C00G C006 C00F 119.4(8) . . ?
C006 C007 O002 118.9(8) . . ?
C00A C007 O002 125.0(9) . . ?
C00A C007 C006 116.0(8) . . ?
C005 C008 C004 120.3(2) . . ?
C00I C008 C004 118.5(2) . . ?
C00I C008 C005 121.2(2) . . ?
H009 C009 N1 113.4(5) . . ?
C00A C009 N1 133.1(9) . . ?
C00A C009 H009 113.4(6) . . ?
C009 C00A C007 124.7(8) . . ?
C00C C00A C007 120.9(8) . . ?
C00C C00A C009 114.4(8) . . ?
C00E C00B H00B 119.74(17) . . ?
C00I C00B H00B 119.74(16) . . ?
C00I C00B C00E 120.5(3) . . ?
H00C C00C C00A 119.3(5) . . ?
C00L C00C C00A 121.5(8) . . ?
C00L C00C H00C 119.3(5) . . ?
H00D C00D C004 119.86(17) . . ?
C00E C00D C004 120.3(3) . . ?
C00E C00D H00D 119.86(17) . . ?
C00D C00E C00B 119.8(3) . . ?
H00E C00E C00B 120.11(17) . . ?
H00E C00E C00D 120.11(17) . . ?
H00F C00F C006 119.8(5) . . ?
C00K C00F C006 120.5(7) . . ?
C00K C00F H00F 119.8(5) . . ?
C00J C00G C006 119.2(7) . . ?
C00L C00G C006 120.4(7) . . ?
C00L C00G C00J 120.4(7) . . ?
H00a C00H C005 109.5 . . ?
H00g C00H C005 109.5 . . ?
H00g C00H H00a 109.5 . . ?
H00h C00H C005 109.5 . . ?
H00h C00H H00a 109.5 . . ?
H00h C00H H00g 109.5 . . ?
C00B C00I C008 120.6(2) . . ?
H00I C00I C008 119.70(15) . . ?
H00I C00I C00B 119.70(16) . . ?
H00J C00J C00G 120.9(5) . . ?
C00M C00J C00G 118.3(7) . . ?
C00M C00J H00J 120.9(5) . . ?
H00K C00K C00F 119.6(5) . . ?
C00M C00K C00F 120.8(8) . . ?
C00M C00K H00K 119.6(5) . . ?
C00G C00L C00C 119.2(7) . . ?
H00L C00L C00C 120.4(5) . . ?
H00L C00L C00G 120.4(5) . . ?
C00K C00M C00J 121.8(8) . . ?
H00M C00M C00J 119.1(5) . . ?
H00M C00M C00K 119.1(5) . . ?
C1 O0 Zn2 126.7(7) . . ?
C5 C0 C1 121.1(7) . . ?
C6 C0 C1 119.7(6) . . ?
C6 C0 C5 119.3(7) . . ?
C0 C1 O0 116.5(8) . . ?
C3 C1 O0 124.7(8) . . ?
C3 C1 C0 118.8(6) . . ?
H2 C2 N1 117.6(5) . . ?
C3 C2 N1 124.9(8) . . ?
C3 C2 H2 117.6(5) . . ?
C2 C3 C1 125.1(7) . . ?
C4 C3 C1 119.5(7) . . ?
C4 C3 C2 115.2(7) . . ?
H4 C4 C3 119.1(4) . . ?
C8 C4 C3 121.9(7) . . ?
C8 C4 H4 119.1(4) . . ?
H5 C5 C0 119.1(5) . . ?
C7 C5 C0 121.9(7) . . ?
C7 C5 H5 119.1(4) . . ?
C8 C6 C0 119.1(6) . . ?
C9 C6 C0 117.5(7) . . ?
C9 C6 C8 123.3(7) . . ?
H7 C7 C5 120.8(4) . . ?
C00N C7 C5 118.4(7) . . ?
C00N C7 H7 120.8(5) . . ?
C6 C8 C4 121.1(7) . . ?
H8 C8 C4 119.5(4) . . ?
H8 C8 C6 119.5(4) . . ?
H9 C9 C6 119.0(4) . . ?
C00N C9 C6 121.9(7) . . ?
C00N C9 H9 119.0(4) . . ?
C9 C00N C7 121.0(7) . . ?
H00N C00N C7 119.5(5) . . ?
H00N C00N C9 119.5(4) . . ?

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
Zn2 O002 C007 C006 -175.5(10) . . . . ?
Zn2 O002 C007 C006 -175.5(10) 4 . . . ?
Zn2 O002 C007 C00A 7.5(15) . . . . ?
Zn2 O002 C007 C00A 7.5(15) 4 . . . ?
Zn2 N1 C005 C008 99.42(18) . . . . ?
Zn2 N1 C005 C008 99.42(18) 4 . . . ?
Zn2 N1 C005 C00H -26.25(17) 4 . . . ?
Zn2 N1 C005 C00H -26.25(17) . . . . ?
Zn2 N1 C009 C00A -3.0(9) . . . . ?
Zn2 N1 C009 C00A -3.0(9) 4 . . . ?
Zn2 N1 C2 C3 4.3(7) 4 . . . ?
Zn2 N1 C2 C3 4.3(7) . . . . ?
Zn2 O0 C1 C0 175.1(9) . . . . ?
Zn2 O0 C1 C0 175.1(9) 4 . . . ?
Zn2 O0 C1 C3 -3.9(14) 4 . . . ?
Zn2 O0 C1 C3 -3.9(14) . . . . ?
O002 C007 C006 C00F 0.0(15) . . . . ?
O002 C007 C006 C00G -175.2(12) . . . . ?
O002 C007 C00A C009 -0.1(17) . . . . ?
O002 C007 C00A C00C 178.5(14) . . . . ?
N1 C005 C008 C004 106.5(2) . . . . ?
N1 C005 C008 C00I -74.2(2) . . . . ?
N1 C009 C00A C007 -2(2) . . . . ?
N1 C009 C00A C00C 179.0(17) . . . . ?
N1 C2 C3 C1 -4.4(19) . . . . ?
N1 C2 C3 C4 -179.5(13) . . . . ?
C004 C008 C005 C00H -130.2(2) . . . . ?
C004 C008 C00I C00B 1.6(2) . . . . ?
C004 C00D C00E C00B 2.0(3) . . . . ?
C005 C008 C00I C00B -177.8(2) . . . . ?
C006 C007 C00A C009 -177.2(12) . . . . ?
C006 C007 C00A C00C 1.4(15) . . . . ?
C006 C00F C00K C00M -1.2(13) . . . . ?
C006 C00G C00J C00M -0.7(12) . . . . ?
C006 C00G C00L C00C 2.1(13) . . . . ?
C007 C00A C00C C00L -3.2(15) . . . . ?
C008 C00I C00B C00E -0.7(3) . . . . ?
C009 C00A C00C C00L 175.5(11) . . . . ?
C00A C00C C00L C00G 1.5(15) . . . . ?
C00C C00L C00G C00J -176.5(10) . . . . ?
C00F C00K C00M C00J -0.1(14) . . . . ?
C00G C00J C00M C00K 1.1(12) . . . . ?
O0 C1 C0 C5 0.7(12) . . . . ?
O0 C1 C0 C6 179.6(10) . . . . ?
O0 C1 C3 C2 4.1(15) . . . . ?
O0 C1 C3 C4 179.0(12) . . . . ?
C0 C1 C3 C2 -174.9(11) . . . . ?
C0 C1 C3 C4 0.0(13) . . . . ?
C0 C5 C7 C00N -1.2(12) . . . . ?
C0 C6 C8 C4 0.4(12) . . . . ?
C0 C6 C9 C00N 1.6(11) . . . . ?
C1 C3 C4 C8 1.5(13) . . . . ?
C2 C3 C4 C8 176.9(11) . . . . ?
C3 C4 C8 C6 -1.7(15) . . . . ?
C4 C8 C6 C9 -176.4(10) . . . . ?
C5 C7 C00N C9 -0.4(12) . . . . ?
C6 C9 C00N C7 0.1(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Zn2 O002 1 1
Zn2 C007 1 27
Zn2 O0 1 1
Zn2 C1 1 27
O002 C006 1 29
O002 C007 1 3
O002 C00A 1 31
N1 C009 1 5
N1 C00A 1 32
N1 C2 1 5
N1 C3 1 32
C006 C007 1 6
C006 C00A 1 33
C006 C00F 1 7
C006 C00G 1 9
C006 C00J 1 34
C006 C00K 1 35
C006 C00L 1 21
C007 C009 1 22
C007 C00A 1 11
C007 C00C 1 4
C007 C00F 1 24
C007 C00G 1 13
C009 C00A 1 12
C009 C00C 1 8
C00A C00C 1 14
C00A C00L 1 25
C00C C00G 1 2
C00C C00L 1 15
C00F C00G 1 10
C00F C00K 1 17
C00F C00M 1 16
C00G C00J 1 19
C00G C00L 1 20
C00G C00M 1 28
C00J C00K 1 30
C00J C00L 1 18
C00J C00M 1 23
C00K C00M 1 26
O0 C0 1 29
O0 C1 1 3
O0 C3 1 31
C0 C1 1 6
C0 C3 1 33
C0 C5 1 7
C0 C6 1 9
C0 C7 1 35
C0 C8 1 21
C0 C9 1 34
C1 C2 1 22
C1 C3 1 11
C1 C4 1 4
C1 C5 1 24
C1 C6 1 13
C2 C3 1 12
C2 C4 1 8
C3 C4 1 14
C3 C8 1 25
C4 C6 1 2
C4 C8 1 15
C5 C6 1 10
C5 C7 1 17
C5 C00N 1 16
C6 C8 1 20
C6 C9 1 19
C6 C00N 1 28
C7 C00N 1 26
C9 C7 1 30
C9 C8 1 18
C9 C00N 1 23

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.9444 0.0000 0.0000
2 0.0400 2.4097 0.0102 0.0102
3 0.0200 1.3033 0.0170 0.0170
4 0.0400 2.4686 0.0211 0.0211
5 0.0200 1.3135 0.0141 0.0141
6 0.0200 1.4592 0.0082 0.0082
7 0.0200 1.4093 0.0058 0.0058
8 0.0400 2.4234 0.0002 0.0002
9 0.0200 1.4117 0.0018 0.0018
10 0.0400 2.4351 0.0046 0.0046
11 0.0200 1.4073 0.0044 0.0044
12 0.0200 1.4357 0.0035 0.0035
13 0.0400 2.4957 0.0049 0.0049
14 0.0200 1.4406 0.0097 0.0097
15 0.0200 1.3597 0.0103 0.0103
16 0.0400 2.3879 0.0111 0.0111
17 0.0200 1.3735 0.0117 0.0117
18 0.0400 2.4908 0.0018 0.0018
19 0.0200 1.4296 0.0273 0.0273
20 0.0200 1.4208 0.0090 0.0090
21 0.0400 2.4497 0.0012 0.0012
22 0.0400 2.5207 0.0019 0.0019
23 0.0200 1.3733 0.0012 0.0012
24 0.0400 2.4817 0.0181 0.0181
25 0.0400 2.4456 0.0150 0.0150
26 0.0200 1.3896 0.0072 0.0072
27 0.0400 2.8908 0.0401 0.0401
28 0.0400 2.4281 0.0005 0.0005
29 0.0400 2.3648 0.0064 0.0064
30 0.0400 2.4092 0.0098 0.0098
31 0.0400 2.4034 0.0093 0.0093
32 0.0400 2.4806 0.0518 0.0518
33 0.0400 2.4496 0.0214 0.0214
34 0.0400 2.4403 0.0327 0.0327
35 0.0400 2.4242 0.0136 0.0136

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
O002 C006 0.004000 0.003713 -0.000126 -0.001910
O002 C007 0.004000 -0.000363 0.005141 -0.007287
O002 C00A 0.004000 -0.005594 0.004814 0.001701
C006 C007 0.004000 0.002344 -0.008738 -0.001220
C006 C00A 0.004000 0.005343 -0.005681 0.004273
C006 C00F 0.004000 0.000401 0.001816 -0.001302
C006 C00G 0.004000 0.002086 -0.000247 -0.005977
C006 C00J 0.004000 0.001661 -0.006316 -0.002175
C006 C00K 0.004000 0.001467 0.006255 -0.009640
C006 C00L 0.004000 0.000733 -0.004028 -0.002832
C007 C009 0.004000 -0.001848 -0.006562 0.001986
C007 C00A 0.004000 -0.002678 -0.001943 -0.001617
C007 C00C 0.004000 -0.004068 -0.001777 0.000555
C007 C00F 0.004000 0.006058 0.007909 -0.007235
C007 C00G 0.004000 0.000434 0.001539 0.001434
C009 C00A 0.004000 -0.001871 0.009570 0.004853
C009 C00C 0.004000 -0.001264 0.002660 0.003306
C00A C00C 0.004000 -0.001719 0.003730 -0.004969
C00A C00L 0.004000 0.002884 0.002242 0.001689
C00C C00G 0.004000 -0.000007 0.007147 -0.002236
C00C C00L 0.004000 0.004247 0.010321 0.004916
C00F C00G 0.004000 0.004299 -0.001981 -0.001816
C00F C00K 0.004000 0.001264 -0.000468 -0.006242
C00F C00M 0.004000 0.004104 -0.006328 -0.005913
C00G C00J 0.004000 0.000008 0.003343 0.003922
C00G C00L 0.004000 -0.004888 -0.001210 -0.002301
C00G C00M 0.004000 -0.000257 0.009337 -0.008079
C00J C00K 0.004000 0.006583 0.006765 -0.006937
C00J C00L 0.004000 -0.006426 -0.003804 -0.000811
C00J C00M 0.004000 0.000709 0.002077 -0.006784
C00K C00M 0.004000 0.006784 -0.004342 0.002216
O0 C0 0.004000 0.003293 -0.001904 -0.010361
O0 C1 0.004000 -0.000647 -0.000527 0.001577
O0 C3 0.004000 0.001456 0.002788 -0.001712
C0 C1 0.004000 0.002266 0.005428 0.003864
C0 C3 0.004000 0.001009 -0.002205 0.005856
C0 C5 0.004000 0.005423 -0.001897 -0.000471
C0 C6 0.004000 0.003117 -0.003514 0.006419
C0 C7 0.004000 0.002579 0.004411 -0.007954
C0 C8 0.004000 0.002745 -0.006830 -0.002378
C0 C9 0.004000 0.007136 -0.002488 0.001200
C1 C2 0.004000 0.005217 0.001456 0.002136
C1 C3 0.004000 0.005312 0.002347 0.004029
C1 C4 0.004000 0.005380 -0.000907 -0.006096
C1 C5 0.004000 0.004405 0.000156 -0.003903
C1 C6 0.004000 0.005044 -0.000289 -0.004410
C2 C3 0.004000 0.000400 -0.001226 0.000359
C2 C4 0.004000 -0.001375 0.009207 -0.001401
C3 C4 0.004000 0.002980 -0.000400 -0.000657
C3 C8 0.004000 0.002341 0.002795 -0.003818
C4 C6 0.004000 0.000981 0.005083 0.000204
C4 C8 0.004000 -0.000878 -0.000015 0.000452
C5 C6 0.004000 0.002382 -0.005446 -0.003351
C5 C7 0.004000 0.002770 -0.001835 -0.003543
C5 C00N 0.004000 0.008206 -0.008164 0.000167
C6 C8 0.004000 0.004136 -0.001531 -0.001320
C6 C9 0.004000 0.002362 0.002152 -0.000163
C6 C00N 0.004000 0.002401 0.008345 0.001618
C7 C9 0.004000 -0.003341 -0.006876 -0.006510
C7 C00N 0.004000 0.000116 -0.006463 0.004146
C8 C9 0.004000 0.001247 0.011813 -0.003901
C9 C00N 0.004000 0.001343 0.002101 0.007848

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O002 0.0100
C007 0.0100
C009 0.0100
C00A 0.0100
O0 0.0100
C1 0.0100
C2 0.0100
C3 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C009 C2 0.0100

####################################################################### 
# 
# 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_534
_database_code_depnum_ccdc_archive 'CCDC 2174594'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_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         'C19 H16 N O Zn0.5'
_chemical_formula_sum            'C19 H16 N O Zn0.50'
_chemical_formula_weight         307.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H32N2O2Zn
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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   8.6028(2)
_cell_length_b                   8.6028(2)
_cell_length_c                   34.6337(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2219.78(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    11776
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      27.1670
_cell_measurement_theta_min      2.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_preparation       toluene/MeOH
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.183
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            30053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.473
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Rigaku HyPix-3000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  96.00   0.50   21.82    --   20.00  54.00 -90.00  334
  2  ω    -74.00  71.00   0.50   21.82    --   20.00  54.00-180.00  290
  3  ω    -71.00  -3.00   0.50   21.82    --   20.00  54.00  30.00  136
  4  ω      4.00  66.00   0.50   21.82    --   20.00  54.00  30.00  124
  5  ω    -69.00 -44.00   0.50   21.82    --   20.00  54.00-120.00   50
  6  ω    -18.00   7.00   0.50   21.82    --   20.00  54.00-120.00   50
  7  ω     70.00  99.00   0.50   21.82    --   20.00  54.00-120.00   58
  8  ω    -23.00   6.00   0.50   21.82    --   20.00  54.00  60.00   58
  9  ω     50.00  85.00   0.50   21.82    --   20.00  54.00  60.00   70
 10  ω      0.00  25.00   0.50   21.82    --   20.00  54.00-150.00   50
 11  ω    -49.00 101.00   0.50   21.82    --   20.00  54.00 -30.00  300
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377122000
_diffrn_orient_matrix_UB_12      0.0051122000
_diffrn_orient_matrix_UB_13      -0.0178334000
_diffrn_orient_matrix_UB_21      0.0610754000
_diffrn_orient_matrix_UB_22      -0.0181918000
_diffrn_orient_matrix_UB_23      -0.0100180000
_diffrn_orient_matrix_UB_31      -0.0625700000
_diffrn_orient_matrix_UB_32      -0.0933255000
_diffrn_orient_matrix_UB_33      0.0009546000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                3975
_reflns_number_total             4401
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1398 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.095
_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)+(0.0283P)²+0.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0732
_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:
 C00B(H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C008(H008), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00I(H00J), C00J(H00K), C00K(H00L), C00L(H00M), C00M(H00N)
2.c Idealised Me refined as rotating group:
 C00H(H00G,H00H,H00I)
;
_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 0.07408(4) 0.000000 0.666667 0.02192(10) Uani 1 2 d S T P . .
O002 O -0.0521(3) -0.0212(2) 0.61890(5) 0.0309(4) Uani 1 1 d . . . . .
N1 N 0.2911(3) 0.2346(3) 0.65469(5) 0.0224(4) Uani 1 1 d . . . . .
C004 C 0.5383(4) 0.6627(4) 0.69093(8) 0.0289(6) Uani 1 1 d . . . . .
H004 H 0.622755 0.690051 0.671501 0.035 Uiso 1 1 calc R U . . .
C005 C -0.1053(4) 0.0539(4) 0.55668(7) 0.0376(7) Uani 1 1 d . . . . .
C006 C 0.4256(3) 0.4853(3) 0.70150(7) 0.0240(5) Uani 1 1 d . . . . .
C007 C 0.0103(4) 0.0919(4) 0.59018(6) 0.0301(5) Uani 1 1 d . . . . .
C008 C 0.2878(4) 0.5848(4) 0.74867(7) 0.0323(6) Uani 1 1 d . . . . .
H008 H 0.203627 0.558316 0.768112 0.039 Uiso 1 1 calc R U . . .
C009 C 0.1793(4) 0.2496(4) 0.59002(7) 0.0308(6) Uani 1 1 d . . . . .
C00A C 0.5259(4) 0.8004(4) 0.70926(8) 0.0340(6) Uani 1 1 d . . . . .
H00A H 0.601143 0.919046 0.701883 0.041 Uiso 1 1 calc R U . . .
C00B C 0.4437(3) 0.3366(3) 0.68200(7) 0.0241(5) Uani 1 1 d . . . . .
H00B H 0.555020 0.392839 0.666928 0.029 Uiso 1 1 calc R U . . .
C00C C 0.3037(4) 0.3113(4) 0.62164(7) 0.0284(6) Uani 1 1 d . . . . .
H00C H 0.407574 0.421265 0.617964 0.034 Uiso 1 1 calc R U . . .
C00D C 0.4018(4) 0.7607(4) 0.73833(8) 0.0359(7) Uani 1 1 d . . . . .
H00D H 0.395267 0.852720 0.750939 0.043 Uiso 1 1 calc R U . . .
C00E C 0.2977(4) 0.4465(4) 0.73027(7) 0.0279(5) Uani 1 1 d . . . . .
H00E H 0.219002 0.327944 0.737127 0.033 Uiso 1 1 calc R U . . .
C00F C 0.2333(5) 0.3667(6) 0.55703(8) 0.0493(9) Uani 1 1 d . . . . .
H00F H 0.345701 0.470008 0.557124 0.059 Uiso 1 1 calc R U . . .
C00G C -0.0467(5) 0.1758(5) 0.52515(7) 0.0479(10) Uani 1 1 d . . . . .
C00H C 0.4535(4) 0.2073(4) 0.71032(7) 0.0305(5) Uani 1 1 d . . . . .
H00G H 0.347041 0.152690 0.725925 0.046 Uiso 1 1 calc R U . . .
H00H H 0.556830 0.271416 0.726599 0.046 Uiso 1 1 calc R U . . .
H00I H 0.462945 0.115936 0.696364 0.046 Uiso 1 1 calc R U . . .
C00I C -0.2766(5) -0.0997(5) 0.55587(10) 0.0502(9) Uani 1 1 d . . . . .
H00J H -0.313255 -0.181291 0.576161 0.060 Uiso 1 1 calc R U . . .
C00J C -0.1689(7) 0.1387(7) 0.49414(9) 0.0642(13) Uani 1 1 d . . . . .
H00K H -0.134013 0.216661 0.473198 0.077 Uiso 1 1 calc R U . . .
C00K C -0.3365(7) -0.0096(7) 0.49458(10) 0.0724(14) Uani 1 1 d . . . . .
H00L H -0.414843 -0.029842 0.474205 0.087 Uiso 1 1 calc R U . . .
C00L C 0.1258(6) 0.3315(6) 0.52579(8) 0.0589(10) Uani 1 1 d . . . . .
H00M H 0.165132 0.409429 0.504802 0.071 Uiso 1 1 calc R U . . .
C00M C -0.3914(6) -0.1307(5) 0.52514(10) 0.0688(13) Uani 1 1 d . . . . .
H00N H -0.505067 -0.232217 0.524918 0.083 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 1.9366(16) 5_556 ?
Zn01 O002 1.9367(16) . ?
Zn01 N1 1.991(2) . ?
Zn01 N1 1.991(2) 5_556 ?
O002 C007 1.304(3) . ?
N1 C00B 1.495(3) . ?
N1 C00C 1.298(3) . ?
C004 H004 0.9300 . ?
C004 C006 1.387(4) . ?
C004 C00A 1.394(4) . ?
C005 C007 1.455(3) . ?
C005 C00G 1.420(4) . ?
C005 C00I 1.404(5) . ?
C006 C00B 1.521(3) . ?
C006 C00E 1.395(4) . ?
C007 C009 1.408(4) . ?
C008 H008 0.9300 . ?
C008 C00D 1.377(4) . ?
C008 C00E 1.389(4) . ?
C009 C00C 1.434(4) . ?
C009 C00F 1.438(4) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.380(4) . ?
C00B H00B 0.9800 . ?
C00B C00H 1.517(3) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00L 1.356(5) . ?
C00G C00J 1.423(5) . ?
C00G C00L 1.418(6) . ?
C00H H00G 0.9600 . ?
C00H H00H 0.9600 . ?
C00H H00I 0.9600 . ?
C00I H00J 0.9300 . ?
C00I C00M 1.384(4) . ?
C00J H00K 0.9300 . ?
C00J C00K 1.367(6) . ?
C00K H00L 0.9300 . ?
C00K C00M 1.391(6) . ?
C00L H00M 0.9300 . ?
C00M H00N 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Zn01 O002 118.19(12) 5_556 . ?
O002 Zn01 N1 96.60(8) . . ?
O002 Zn01 N1 109.15(8) 5_556 . ?
O002 Zn01 N1 109.15(7) . 5_556 ?
O002 Zn01 N1 96.60(8) 5_556 5_556 ?
N1 Zn01 N1 128.92(12) 5_556 . ?
C007 O002 Zn01 125.36(17) . . ?
C00B N1 Zn01 124.51(15) . . ?
C00C N1 Zn01 119.76(18) . . ?
C00C N1 C00B 115.7(2) . . ?
C006 C004 H004 119.8 . . ?
C006 C004 C00A 120.4(3) . . ?
C00A C004 H004 119.8 . . ?
C00G C005 C007 119.8(3) . . ?
C00I C005 C007 120.3(3) . . ?
C00I C005 C00G 119.8(3) . . ?
C004 C006 C00B 119.9(2) . . ?
C004 C006 C00E 119.0(2) . . ?
C00E C006 C00B 121.1(2) . . ?
O002 C007 C005 117.4(3) . . ?
O002 C007 C009 124.3(2) . . ?
C009 C007 C005 118.3(2) . . ?
C00D C008 H008 119.8 . . ?
C00D C008 C00E 120.5(3) . . ?
C00E C008 H008 119.8 . . ?
C007 C009 C00C 125.0(2) . . ?
C007 C009 C00F 119.6(3) . . ?
C00C C009 C00F 115.3(3) . . ?
C004 C00A H00A 120.0 . . ?
C00D C00A C004 120.0(3) . . ?
C00D C00A H00A 120.0 . . ?
N1 C00B C006 110.22(19) . . ?
N1 C00B H00B 107.9 . . ?
N1 C00B C00H 109.4(2) . . ?
C006 C00B H00B 107.9 . . ?
C00H C00B C006 113.3(2) . . ?
C00H C00B H00B 107.9 . . ?
N1 C00C C009 128.9(3) . . ?
N1 C00C H00C 115.6 . . ?
C009 C00C H00C 115.6 . . ?
C008 C00D C00A 120.0(3) . . ?
C008 C00D H00D 120.0 . . ?
C00A C00D H00D 120.0 . . ?
C006 C00E H00E 119.9 . . ?
C008 C00E C006 120.1(3) . . ?
C008 C00E H00E 119.9 . . ?
C009 C00F H00F 118.9 . . ?
C00L C00F C009 122.2(4) . . ?
C00L C00F H00F 118.9 . . ?
C005 C00G C00J 117.7(4) . . ?
C00L C00G C005 120.2(3) . . ?
C00L C00G C00J 122.0(3) . . ?
C00B C00H H00G 109.5 . . ?
C00B C00H H00H 109.5 . . ?
C00B C00H H00I 109.5 . . ?
H00G C00H H00H 109.5 . . ?
H00G C00H H00I 109.5 . . ?
H00H C00H H00I 109.5 . . ?
C005 C00I H00J 119.7 . . ?
C00M C00I C005 120.6(4) . . ?
C00M C00I H00J 119.7 . . ?
C00G C00J H00K 119.4 . . ?
C00K C00J C00G 121.2(4) . . ?
C00K C00J H00K 119.4 . . ?
C00J C00K H00L 119.6 . . ?
C00J C00K C00M 120.8(3) . . ?
C00M C00K H00L 119.6 . . ?
C00F C00L C00G 119.9(3) . . ?
C00F C00L H00M 120.0 . . ?
C00G C00L H00M 120.0 . . ?
C00I C00M C00K 119.9(4) . . ?
C00I C00M H00N 120.1 . . ?
C00K C00M H00N 120.1 . . ?

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 C005 -179.51(16) . . . . ?
Zn01 O002 C007 C009 -1.3(4) . . . . ?
Zn01 N1 C00B C006 -99.3(2) . . . . ?
Zn01 N1 C00B C00H 26.0(3) . . . . ?
Zn01 N1 C00C C009 -0.8(4) . . . . ?
O002 C007 C009 C00C -2.1(4) . . . . ?
O002 C007 C009 C00F -178.8(2) . . . . ?
C004 C006 C00B N1 -106.6(2) . . . . ?
C004 C006 C00B C00H 130.4(2) . . . . ?
C004 C006 C00E C008 -1.8(3) . . . . ?
C004 C00A C00D C008 -1.4(4) . . . . ?
C005 C007 C009 C00C 176.0(2) . . . . ?
C005 C007 C009 C00F -0.6(4) . . . . ?
C005 C00G C00J C00K -0.3(5) . . . . ?
C005 C00G C00L C00F -1.8(5) . . . . ?
C005 C00I C00M C00K 0.5(5) . . . . ?
C006 C004 C00A C00D 0.6(4) . . . . ?
C007 C005 C00G C00J -176.2(3) . . . . ?
C007 C005 C00G C00L 1.7(4) . . . . ?
C007 C005 C00I C00M 176.0(3) . . . . ?
C007 C009 C00C N1 3.4(4) . . . . ?
C007 C009 C00F C00L 0.6(5) . . . . ?
C009 C00F C00L C00G 0.6(5) . . . . ?
C00A C004 C006 C00B -178.4(2) . . . . ?
C00A C004 C006 C00E 1.1(3) . . . . ?
C00B N1 C00C C009 -178.8(2) . . . . ?
C00B C006 C00E C008 177.7(2) . . . . ?
C00C N1 C00B C006 78.5(3) . . . . ?
C00C N1 C00B C00H -156.2(2) . . . . ?
C00C C009 C00F C00L -176.3(3) . . . . ?
C00D C008 C00E C006 1.0(4) . . . . ?
C00E C006 C00B N1 73.9(3) . . . . ?
C00E C006 C00B C00H -49.1(3) . . . . ?
C00E C008 C00D C00A 0.6(4) . . . . ?
C00F C009 C00C N1 -179.9(3) . . . . ?
C00G C005 C007 O002 177.7(2) . . . . ?
C00G C005 C007 C009 -0.5(4) . . . . ?
C00G C005 C00I C00M -2.1(5) . . . . ?
C00G C00J C00K C00M -1.2(6) . . . . ?
C00I C005 C007 O002 -0.3(4) . . . . ?
C00I C005 C007 C009 -178.6(3) . . . . ?
C00I C005 C00G C00J 1.9(4) . . . . ?
C00I C005 C00G C00L 179.8(3) . . . . ?
C00J C00G C00L C00F 176.0(3) . . . . ?
C00J C00K C00M C00I 1.1(6) . . . . ?
C00L C00G C00J C00K -178.1(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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.919
####################################################################### 
# 
# 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_417
_database_code_depnum_ccdc_archive 'CCDC 2174595'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_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         'C46 H36 N2 O2 Zn'
_chemical_formula_sum            'C46 H36 N2 O2 Zn'
_chemical_formula_weight         714.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H36N2O2Zn
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                   8.6225(9)
_cell_length_b                   28.466(2)
_cell_length_c                   14.1674(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3477.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      29.2170
_cell_measurement_theta_min      2.0180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1916
_diffrn_reflns_av_unetI/netI     0.3574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.471
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Rigaku HyPix-3000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 110.00   0.50  173.72    --   20.00  54.00-120.00  366
  2  ω    -56.00 -30.00   0.50  173.72    --   20.00  54.00 -90.00   52
  3  ω    -21.00  62.00   0.50  173.72    --   20.00  54.00 -90.00  166
  4  ω     67.00 105.50   0.50  173.72    --   20.00  54.00 -90.00   77
  5  ω      1.00  26.00   0.50  173.72    --   20.00  54.00  60.00   50
  6  ω     46.00  71.00   0.50  173.72    --   20.00  54.00  60.00   50
  7  ω    -73.00 -48.00   0.50  173.72    --   20.00  54.00 -60.00   50
  8  ω    -21.00  24.00   0.50  173.72    --   20.00  54.00 -60.00   90
  9  ω    -55.00  30.00   0.50  173.72    --   20.00  54.00 150.00  170
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137308000
_diffrn_orient_matrix_UB_12      0.0167960000
_diffrn_orient_matrix_UB_13      -0.0360019000
_diffrn_orient_matrix_UB_21      -0.0022990000
_diffrn_orient_matrix_UB_22      -0.0180804000
_diffrn_orient_matrix_UB_23      -0.0344314000
_diffrn_orient_matrix_UB_31      -0.0810772000
_diffrn_orient_matrix_UB_32      0.0033688000
_diffrn_orient_matrix_UB_33      -0.0051866000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                4002
_reflns_number_total             10053
_reflns_odcompleteness_completeness 99.78
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 899 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10053
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.3027
_refine_ls_R_factor_gt           0.1377
_refine_ls_restrained_S_all      1.011
_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)+(0.0389P)²+3.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1828
_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. Rigid bond restraints
 C00I, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C00I \\sim N2: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
4.a Ternary CH refined with riding coordinates:
 C22(H22), C010(H010)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R),
 C00V(H00V), C00W(H00W), C00Z(H00Z), C012(H012), C013(H013), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F)
4.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00F), C00Y(H00G,H00K,H00O)
;
_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
Zn01 Zn 0.58851(14) 0.61201(4) 0.37368(9) 0.0244(3) Uani 1 1 d . . . . .
O002 O 0.6199(7) 0.6216(2) 0.2398(4) 0.0296(18) Uani 1 1 d . . . . .
O003 O 0.4026(8) 0.5881(2) 0.4357(4) 0.0225(15) Uani 1 1 d . . . . .
N2 N 0.7584(9) 0.5634(3) 0.3829(6) 0.0241(16) Uani 1 1 d . U . . .
N1 N 0.5719(10) 0.6745(3) 0.4373(6) 0.026(2) Uani 1 1 d . . . . .
C20 C 0.1045(12) 0.4943(4) 0.5964(7) 0.026(3) Uani 1 1 d . . . . .
C007 C 0.3572(11) 0.5992(3) 0.5178(7) 0.019(3) Uani 1 1 d . . . . .
C22 C 0.7686(12) 0.5296(3) 0.4596(7) 0.026(3) Uani 1 1 d . . . . .
H22 H 0.878233 0.518172 0.461662 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0629(12) 0.5095(4) 0.6860(7) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.003981 0.489311 0.725547 0.037 Uiso 1 1 calc R U . . .
C00A C 0.7353(13) 0.5519(4) 0.5530(8) 0.028(3) Uani 1 1 d . . . . .
C00B C 0.2012(12) 0.5833(4) 0.6614(8) 0.025(3) Uani 1 1 d . . . . .
C00C C 0.6323(12) 0.5348(4) 0.6193(9) 0.040(3) Uani 1 1 d . . . . .
H00C H 0.575929 0.507091 0.604647 0.048 Uiso 1 1 calc R U . . .
C00D C 0.0535(12) 0.4506(4) 0.5627(8) 0.030(3) Uani 1 1 d . . . . .
H00D H -0.004002 0.430747 0.603729 0.036 Uiso 1 1 calc R U . . .
C00E C 0.0837(14) 0.4354(3) 0.4723(8) 0.034(3) Uani 1 1 d . . . . .
H00E H 0.048920 0.405443 0.451889 0.041 Uiso 1 1 calc R U . . .
C00F C 0.1955(11) 0.5242(4) 0.5330(8) 0.026(3) Uani 1 1 d . . . . .
C00G C 0.7499(13) 0.6157(4) 0.1927(7) 0.030(3) Uani 1 1 d . . . . .
C00H C 0.2204(11) 0.5073(4) 0.4416(7) 0.025(3) Uani 1 1 d . . . . .
H00H H 0.277501 0.526035 0.398403 0.030 Uiso 1 1 calc R U . . .
C00I C 0.8632(12) 0.5634(3) 0.3193(7) 0.0245(16) Uani 1 1 d . U . . .
H00I H 0.948696 0.543364 0.331957 0.029 Uiso 1 1 calc R U . . .
C00J C 0.4985(15) 0.6718(4) 0.0869(8) 0.036(3) Uani 1 1 d . . . . .
H00J H 0.473648 0.660757 0.148285 0.043 Uiso 1 1 calc R U . . .
C00K C 0.7697(14) 0.6365(4) 0.1007(8) 0.033(3) Uani 1 1 d . . . . .
C00L C 0.4991(11) 0.6776(4) 0.5151(8) 0.029(3) Uani 1 1 d . . . . .
H00L H 0.509793 0.706730 0.547136 0.035 Uiso 1 1 calc R U . . .
C00M C 0.8794(13) 0.7102(3) 0.2903(9) 0.036(3) Uani 1 1 d . . . . .
H00M H 0.815687 0.720052 0.239279 0.043 Uiso 1 1 calc R U . . .
C00N C 0.3471(12) 0.6551(4) 0.6531(7) 0.031(3) Uani 1 1 d . . . . .
H00N H 0.378972 0.683971 0.680744 0.037 Uiso 1 1 calc R U . . .
C00O C 0.4015(13) 0.6430(3) 0.5625(7) 0.026(2) Uani 1 1 d . . . . .
C00P C 0.1050(12) 0.5529(4) 0.7184(7) 0.029(3) Uani 1 1 d . . . . .
H00P H 0.070943 0.563125 0.778802 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.9162(17) 0.6311(4) 0.0541(8) 0.040(3) Uani 1 1 d . . . . .
C00R C 0.1649(12) 0.4642(4) 0.4118(8) 0.030(3) Uani 1 1 d . . . . .
H00R H 0.182980 0.454315 0.348721 0.036 Uiso 1 1 calc R U . . .
C00S C 0.2484(12) 0.5700(4) 0.5710(8) 0.025(3) Uani 1 1 d . . . . .
C00T C 0.8186(11) 0.7079(3) 0.3795(9) 0.027(2) Uani 1 1 d . . . . .
C00U C 0.6668(13) 0.4873(4) 0.4373(8) 0.037(3) Uani 1 1 d . . . . .
H00A H 0.557759 0.497026 0.436113 0.055 Uiso 1 1 calc R U . . .
H00B H 0.681399 0.463205 0.485906 0.055 Uiso 1 1 calc R U . . .
H00F H 0.695628 0.474469 0.375577 0.055 Uiso 1 1 calc R U . . .
C00V C 0.2503(13) 0.6265(4) 0.7012(8) 0.035(3) Uani 1 1 d . . . . .
H00V H 0.214903 0.635357 0.762183 0.042 Uiso 1 1 calc R U . . .
C00W C 0.9424(17) 0.6521(4) -0.0351(9) 0.050(4) Uani 1 1 d . . . . .
H00W H 1.041462 0.648850 -0.063703 0.060 Uiso 1 1 calc R U . . .
C00X C 0.8739(12) 0.5886(4) 0.2318(8) 0.031(3) Uani 1 1 d . . . . .
C00Y C 0.5570(12) 0.7389(4) 0.3212(8) 0.041(3) Uani 1 1 d . . . . .
H00G H 0.552612 0.716190 0.269305 0.062 Uiso 1 1 calc R U . . .
H00K H 0.606740 0.767875 0.299132 0.062 Uiso 1 1 calc R U . . .
H00O H 0.451625 0.745960 0.342817 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.6846(15) 0.5972(5) 0.7281(9) 0.049(4) Uani 1 1 d . . . . .
H00Z H 0.665684 0.612545 0.786475 0.059 Uiso 1 1 calc R U . . .
C010 C 0.6509(12) 0.7183(3) 0.4027(8) 0.031(3) Uani 1 1 d . . . . .
H010 H 0.649580 0.741613 0.455419 0.037 Uiso 1 1 calc R U . . .
C011 C 0.6781(18) 0.6828(4) -0.0389(9) 0.047(4) Uani 1 1 d . . . . .
C012 C 1.0355(14) 0.6052(4) 0.0964(9) 0.047(4) Uani 1 1 d . . . . .
H012 H 1.132569 0.602364 0.065222 0.057 Uiso 1 1 calc R U . . .
C013 C 0.6068(16) 0.5559(5) 0.7060(8) 0.047(3) Uani 1 1 d . . . . .
H013 H 0.536829 0.542211 0.749982 0.056 Uiso 1 1 calc R U . . .
C014 C 0.6488(15) 0.6629(4) 0.0512(8) 0.034(3) Uani 1 1 d . . . . .
C015 C 0.3862(17) 0.6957(4) 0.0369(9) 0.048(4) Uani 1 1 d . . . . .
H015 H 0.285487 0.700200 0.062618 0.058 Uiso 1 1 calc R U . . .
C016 C 0.9136(16) 0.6926(3) 0.4529(9) 0.040(3) Uani 1 1 d . . . . .
H016 H 0.873515 0.690379 0.515161 0.048 Uiso 1 1 calc R U . . .
C017 C 0.8144(14) 0.5934(4) 0.5782(9) 0.043(3) Uani 1 1 d . . . . .
H017 H 0.886671 0.606505 0.534911 0.051 Uiso 1 1 calc R U . . .
C018 C 0.7903(14) 0.6160(5) 0.6642(9) 0.048(4) Uani 1 1 d . . . . .
H018 H 0.845456 0.643878 0.679084 0.057 Uiso 1 1 calc R U . . .
C019 C 1.0147(13) 0.5842(4) 0.1811(9) 0.043(3) Uani 1 1 d . . . . .
H019 H 1.096516 0.566064 0.207252 0.051 Uiso 1 1 calc R U . . .
C01A C 1.0360(16) 0.6982(4) 0.2736(12) 0.059(5) Uani 1 1 d . . . . .
H01A H 1.078104 0.700903 0.211887 0.071 Uiso 1 1 calc R U . . .
C01B C 0.564(2) 0.7065(5) -0.0901(10) 0.068(5) Uani 1 1 d . . . . .
H01B H 0.585665 0.717782 -0.151731 0.081 Uiso 1 1 calc R U . . .
C01C C 0.832(2) 0.6764(5) -0.0805(9) 0.063(5) Uani 1 1 d . . . . .
H01C H 0.853478 0.689642 -0.140612 0.076 Uiso 1 1 calc R U . . .
C01D C 1.1287(16) 0.6825(5) 0.3478(14) 0.070(6) Uani 1 1 d . . . . .
H01D H 1.233116 0.673304 0.336995 0.084 Uiso 1 1 calc R U . . .
C01E C 0.423(2) 0.7132(5) -0.0518(10) 0.070(4) Uani 1 1 d . . . . .
H01E H 0.347450 0.730252 -0.086237 0.084 Uiso 1 1 calc R U . . .
C01F C 1.0668(17) 0.6805(4) 0.4351(14) 0.072(5) Uani 1 1 d . . . . .
H01F H 1.130259 0.670599 0.486119 0.087 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 1.936(6) . ?
Zn01 O003 1.950(7) . ?
Zn01 N2 2.020(7) . ?
Zn01 N1 1.999(8) . ?
O002 C00G 1.315(11) . ?
O003 C007 1.268(10) . ?
N2 C22 1.453(12) . ?
N2 C00I 1.277(11) . ?
N1 C00L 1.272(12) . ?
N1 C010 1.502(12) . ?
C20 C21 1.388(13) . ?
C20 C00D 1.405(13) . ?
C20 C00F 1.464(14) . ?
C007 C00O 1.449(13) . ?
C007 C00S 1.463(13) . ?
C22 H22 1.0000 . ?
C22 C00A 1.496(13) . ?
C22 C00U 1.523(13) . ?
C21 H21 0.9500 . ?
C21 C00P 1.367(13) . ?
C00A C00C 1.382(14) . ?
C00A C017 1.410(14) . ?
C00B C00P 1.445(13) . ?
C00B C00S 1.396(13) . ?
C00B C00V 1.418(13) . ?
C00C H00C 0.9500 . ?
C00C C013 1.384(15) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.376(13) . ?
C00E H00E 0.9500 . ?
C00E C00R 1.377(14) . ?
C00F C00H 1.398(13) . ?
C00F C00S 1.483(14) . ?
C00G C00K 1.442(14) . ?
C00G C00X 1.429(14) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.382(13) . ?
C00I H00I 0.9500 . ?
C00I C00X 1.435(13) . ?
C00J H00J 0.9500 . ?
C00J C014 1.414(15) . ?
C00J C015 1.380(15) . ?
C00K C00Q 1.434(16) . ?
C00K C014 1.464(15) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.459(13) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.370(15) . ?
C00M C01A 1.413(16) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.409(13) . ?
C00N C00V 1.352(13) . ?
C00P H00P 0.9500 . ?
C00Q C00W 1.415(14) . ?
C00Q C012 1.401(16) . ?
C00R H00R 0.9500 . ?
C00T C010 1.512(13) . ?
C00T C016 1.393(14) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00F 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C01C 1.344(17) . ?
C00X C019 1.416(14) . ?
C00Y H00G 0.9800 . ?
C00Y H00K 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Y C010 1.528(13) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.390(16) . ?
C00Z C018 1.391(16) . ?
C010 H010 1.0000 . ?
C011 C014 1.417(15) . ?
C011 C01B 1.397(18) . ?
C011 C01C 1.461(18) . ?
C012 H012 0.9500 . ?
C012 C019 1.352(15) . ?
C013 H013 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01E 1.389(16) . ?
C016 H016 0.9500 . ?
C016 C01F 1.388(18) . ?
C017 H017 0.9500 . ?
C017 C018 1.393(14) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.394(18) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.34(2) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.35(2) . ?
C01E H01E 0.9500 . ?
C01F H01F 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 127.3(3) . . ?
O002 Zn01 N2 93.4(3) . . ?
O002 Zn01 N1 109.0(3) . . ?
O003 Zn01 N2 109.1(3) . . ?
O003 Zn01 N1 92.7(3) . . ?
N1 Zn01 N2 129.2(4) . . ?
C00G O002 Zn01 126.8(6) . . ?
C007 O003 Zn01 125.5(6) . . ?
C22 N2 Zn01 123.1(6) . . ?
C00I N2 Zn01 117.8(7) . . ?
C00I N2 C22 119.1(8) . . ?
C00L N1 Zn01 119.2(7) . . ?
C00L N1 C010 116.7(9) . . ?
C010 N1 Zn01 123.9(6) . . ?
C21 C20 C00D 120.4(10) . . ?
C21 C20 C00F 121.3(10) . . ?
C00D C20 C00F 118.3(10) . . ?
O003 C007 C00O 122.3(9) . . ?
O003 C007 C00S 121.9(9) . . ?
C00O C007 C00S 115.7(9) . . ?
N2 C22 H22 107.1 . . ?
N2 C22 C00A 111.6(8) . . ?
N2 C22 C00U 109.4(8) . . ?
C00A C22 H22 107.1 . . ?
C00A C22 C00U 114.1(9) . . ?
C00U C22 H22 107.1 . . ?
C20 C21 H21 119.3 . . ?
C00P C21 C20 121.3(10) . . ?
C00P C21 H21 119.3 . . ?
C00C C00A C22 125.1(11) . . ?
C00C C00A C017 115.7(11) . . ?
C017 C00A C22 119.2(10) . . ?
C00S C00B C00P 121.2(10) . . ?
C00S C00B C00V 120.9(11) . . ?
C00V C00B C00P 117.9(10) . . ?
C00A C00C H00C 118.2 . . ?
C00A C00C C013 123.6(12) . . ?
C013 C00C H00C 118.2 . . ?
C20 C00D H00D 118.8 . . ?
C00E C00D C20 122.3(10) . . ?
C00E C00D H00D 118.8 . . ?
C00D C00E H00E 120.4 . . ?
C00D C00E C00R 119.3(10) . . ?
C00R C00E H00E 120.4 . . ?
C20 C00F C00S 116.9(10) . . ?
C00H C00F C20 116.8(10) . . ?
C00H C00F C00S 126.3(10) . . ?
O002 C00G C00K 120.5(11) . . ?
O002 C00G C00X 120.6(10) . . ?
C00X C00G C00K 118.9(11) . . ?
C00F C00H H00H 118.8 . . ?
C00R C00H C00F 122.3(10) . . ?
C00R C00H H00H 118.8 . . ?
N2 C00I H00I 114.5 . . ?
N2 C00I C00X 131.0(10) . . ?
C00X C00I H00I 114.5 . . ?
C014 C00J H00J 118.4 . . ?
C015 C00J H00J 118.4 . . ?
C015 C00J C014 123.3(12) . . ?
C00G C00K C014 124.0(11) . . ?
C00Q C00K C00G 118.4(11) . . ?
C00Q C00K C014 117.5(11) . . ?
N1 C00L H00L 115.2 . . ?
N1 C00L C00O 129.6(10) . . ?
C00O C00L H00L 115.2 . . ?
C00T C00M H00M 119.7 . . ?
C00T C00M C01A 120.5(12) . . ?
C01A C00M H00M 119.7 . . ?
C00O C00N H00N 119.4 . . ?
C00V C00N H00N 119.4 . . ?
C00V C00N C00O 121.1(11) . . ?
C007 C00O C00L 122.1(9) . . ?
C00N C00O C007 121.4(10) . . ?
C00N C00O C00L 116.4(10) . . ?
C21 C00P C00B 120.3(9) . . ?
C21 C00P H00P 119.8 . . ?
C00B C00P H00P 119.8 . . ?
C00W C00Q C00K 120.4(13) . . ?
C012 C00Q C00K 120.4(10) . . ?
C012 C00Q C00W 119.1(13) . . ?
C00E C00R C00H 120.9(11) . . ?
C00E C00R H00R 119.5 . . ?
C00H C00R H00R 119.5 . . ?
C007 C00S C00F 120.7(10) . . ?
C00B C00S C007 120.3(10) . . ?
C00B C00S C00F 118.8(10) . . ?
C00M C00T C010 123.8(11) . . ?
C00M C00T C016 118.6(10) . . ?
C016 C00T C010 117.5(11) . . ?
C22 C00U H00A 109.5 . . ?
C22 C00U H00B 109.5 . . ?
C22 C00U H00F 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00F 109.5 . . ?
H00B C00U H00F 109.5 . . ?
C00B C00V H00V 119.8 . . ?
C00N C00V C00B 120.4(11) . . ?
C00N C00V H00V 119.8 . . ?
C00Q C00W H00W 119.0 . . ?
C01C C00W C00Q 122.1(14) . . ?
C01C C00W H00W 119.0 . . ?
C00G C00X C00I 123.8(10) . . ?
C019 C00X C00G 119.5(11) . . ?
C019 C00X C00I 116.6(11) . . ?
H00G C00Y H00K 109.5 . . ?
H00G C00Y H00O 109.5 . . ?
H00K C00Y H00O 109.5 . . ?
C010 C00Y H00G 109.5 . . ?
C010 C00Y H00K 109.5 . . ?
C010 C00Y H00O 109.5 . . ?
C013 C00Z H00Z 120.2 . . ?
C013 C00Z C018 119.7(12) . . ?
C018 C00Z H00Z 120.2 . . ?
N1 C010 C00T 110.0(8) . . ?
N1 C010 C00Y 109.0(8) . . ?
N1 C010 H010 107.6 . . ?
C00T C010 C00Y 114.7(9) . . ?
C00T C010 H010 107.6 . . ?
C00Y C010 H010 107.6 . . ?
C014 C011 C01C 118.4(13) . . ?
C01B C011 C014 122.3(14) . . ?
C01B C011 C01C 119.3(14) . . ?
C00Q C012 H012 119.5 . . ?
C019 C012 C00Q 121.0(11) . . ?
C019 C012 H012 119.5 . . ?
C00C C013 C00Z 119.3(12) . . ?
C00C C013 H013 120.4 . . ?
C00Z C013 H013 120.4 . . ?
C00J C014 C00K 125.0(11) . . ?
C00J C014 C011 114.4(12) . . ?
C011 C014 C00K 120.6(12) . . ?
C00J C015 H015 120.7 . . ?
C00J C015 C01E 118.6(15) . . ?
C01E C015 H015 120.7 . . ?
C00T C016 H016 120.0 . . ?
C01F C016 C00T 120.1(13) . . ?
C01F C016 H016 120.0 . . ?
C00A C017 H017 118.8 . . ?
C018 C017 C00A 122.3(13) . . ?
C018 C017 H017 118.8 . . ?
C00Z C018 C017 119.4(13) . . ?
C00Z C018 H018 120.3 . . ?
C017 C018 H018 120.3 . . ?
C00X C019 H019 119.2 . . ?
C012 C019 C00X 121.6(12) . . ?
C012 C019 H019 119.2 . . ?
C00M C01A H01A 120.0 . . ?
C01D C01A C00M 120.0(14) . . ?
C01D C01A H01A 120.0 . . ?
C011 C01B H01B 120.1 . . ?
C01E C01B C011 119.7(14) . . ?
C01E C01B H01B 120.1 . . ?
C00W C01C C011 121.0(13) . . ?
C00W C01C H01C 119.5 . . ?
C011 C01C H01C 119.5 . . ?
C01A C01D H01D 120.7 . . ?
C01F C01D C01A 118.5(14) . . ?
C01F C01D H01D 120.7 . . ?
C015 C01E H01E 119.2 . . ?
C01B C01E C015 121.6(16) . . ?
C01B C01E H01E 119.2 . . ?
C016 C01F H01F 118.9 . . ?
C01D C01F C016 122.2(15) . . ?
C01D C01F H01F 118.9 . . ?

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
Zn01 O002 C00G C00K -162.1(7) . . . . ?
Zn01 O002 C00G C00X 17.9(14) . . . . ?
Zn01 O003 C007 C00O 23.9(13) . . . . ?
Zn01 O003 C007 C00S -160.2(7) . . . . ?
Zn01 N2 C22 C00A -42.5(11) . . . . ?
Zn01 N2 C22 C00U 84.8(9) . . . . ?
Zn01 N2 C00I C00X -9.5(15) . . . . ?
Zn01 N1 C00L C00O -10.2(15) . . . . ?
Zn01 N1 C010 C00T -47.0(12) . . . . ?
Zn01 N1 C010 C00Y 79.5(10) . . . . ?
O002 C00G C00K C00Q 176.9(9) . . . . ?
O002 C00G C00K C014 -3.3(16) . . . . ?
O002 C00G C00X C00I 4.9(16) . . . . ?
O002 C00G C00X C019 -177.7(9) . . . . ?
O003 C007 C00O C00L 1.1(15) . . . . ?
O003 C007 C00O C00N 178.6(9) . . . . ?
O003 C007 C00S C00B 179.9(9) . . . . ?
O003 C007 C00S C00F 4.4(14) . . . . ?
N2 C22 C00A C00C 130.2(10) . . . . ?
N2 C22 C00A C017 -50.6(13) . . . . ?
N2 C00I C00X C00G -8.7(18) . . . . ?
N2 C00I C00X C019 173.8(11) . . . . ?
N1 C00L C00O C007 -8.0(17) . . . . ?
N1 C00L C00O C00N 174.4(10) . . . . ?
C20 C21 C00P C00B -3.1(16) . . . . ?
C20 C00D C00E C00R -1.0(17) . . . . ?
C20 C00F C00H C00R -1.1(14) . . . . ?
C20 C00F C00S C007 171.6(9) . . . . ?
C20 C00F C00S C00B -3.9(13) . . . . ?
C22 N2 C00I C00X 172.3(10) . . . . ?
C22 C00A C00C C013 178.5(10) . . . . ?
C22 C00A C017 C018 -179.5(10) . . . . ?
C21 C20 C00D C00E 175.8(10) . . . . ?
C21 C20 C00F C00H -174.9(9) . . . . ?
C21 C20 C00F C00S 3.4(14) . . . . ?
C00A C00C C013 C00Z 1.8(18) . . . . ?
C00A C017 C018 C00Z -0.1(17) . . . . ?
C00C C00A C017 C018 -0.2(16) . . . . ?
C00D C20 C21 C00P -176.8(9) . . . . ?
C00D C20 C00F C00H 2.1(14) . . . . ?
C00D C20 C00F C00S -179.6(9) . . . . ?
C00D C00E C00R C00H 2.1(16) . . . . ?
C00F C20 C21 C00P 0.1(16) . . . . ?
C00F C20 C00D C00E -1.2(15) . . . . ?
C00F C00H C00R C00E -1.1(16) . . . . ?
C00G C00K C00Q C00W -178.2(10) . . . . ?
C00G C00K C00Q C012 1.6(16) . . . . ?
C00G C00K C014 C00J 0.5(17) . . . . ?
C00G C00K C014 C011 179.3(10) . . . . ?
C00G C00X C019 C012 0.3(17) . . . . ?
C00H C00F C00S C007 -10.4(15) . . . . ?
C00H C00F C00S C00B 174.1(10) . . . . ?
C00I N2 C22 C00A 135.7(10) . . . . ?
C00I N2 C22 C00U -97.0(11) . . . . ?
C00I C00X C019 C012 177.9(10) . . . . ?
C00J C015 C01E C01B 1(2) . . . . ?
C00K C00G C00X C00I -175.1(9) . . . . ?
C00K C00G C00X C019 2.3(15) . . . . ?
C00K C00Q C00W C01C -1.9(18) . . . . ?
C00K C00Q C012 C019 1.0(17) . . . . ?
C00L N1 C010 C00T 128.3(10) . . . . ?
C00L N1 C010 C00Y -105.2(11) . . . . ?
C00M C00T C010 N1 114.6(10) . . . . ?
C00M C00T C010 C00Y -8.7(14) . . . . ?
C00M C00T C016 C01F 0.6(15) . . . . ?
C00M C01A C01D C01F -2(2) . . . . ?
C00O C007 C00S C00B -4.0(13) . . . . ?
C00O C007 C00S C00F -179.4(9) . . . . ?
C00O C00N C00V C00B 0.0(15) . . . . ?
C00P C00B C00S C007 -174.3(9) . . . . ?
C00P C00B C00S C00F 1.2(14) . . . . ?
C00P C00B C00V C00N 176.5(9) . . . . ?
C00Q C00K C014 C00J -179.6(10) . . . . ?
C00Q C00K C014 C011 -0.9(15) . . . . ?
C00Q C00W C01C C011 1(2) . . . . ?
C00Q C012 C019 C00X -2.0(18) . . . . ?
C00S C007 C00O C00L -175.0(9) . . . . ?
C00S C007 C00O C00N 2.5(14) . . . . ?
C00S C00B C00P C21 2.4(15) . . . . ?
C00S C00B C00V C00N -1.7(15) . . . . ?
C00S C00F C00H C00R -179.1(9) . . . . ?
C00T C00M C01A C01D 1.9(17) . . . . ?
C00T C016 C01F C01D -0.8(19) . . . . ?
C00U C22 C00A C00C 5.5(14) . . . . ?
C00U C22 C00A C017 -175.3(9) . . . . ?
C00V C00B C00P C21 -175.7(10) . . . . ?
C00V C00B C00S C007 3.7(14) . . . . ?
C00V C00B C00S C00F 179.2(9) . . . . ?
C00V C00N C00O C007 -0.6(15) . . . . ?
C00V C00N C00O C00L 177.0(9) . . . . ?
C00W C00Q C012 C019 -179.3(11) . . . . ?
C00X C00G C00K C00Q -3.1(15) . . . . ?
C00X C00G C00K C014 176.8(10) . . . . ?
C010 N1 C00L C00O 174.3(10) . . . . ?
C010 C00T C016 C01F 177.2(10) . . . . ?
C011 C01B C01E C015 -2(2) . . . . ?
C012 C00Q C00W C01C 178.3(12) . . . . ?
C013 C00Z C018 C017 1.2(17) . . . . ?
C014 C00J C015 C01E -1.9(18) . . . . ?
C014 C00K C00Q C00W 2.0(15) . . . . ?
C014 C00K C00Q C012 -178.3(10) . . . . ?
C014 C011 C01B C01E 4(2) . . . . ?
C014 C011 C01C C00W 0.4(19) . . . . ?
C015 C00J C014 C00K -178.1(10) . . . . ?
C015 C00J C014 C011 3.1(16) . . . . ?
C016 C00T C010 N1 -61.8(12) . . . . ?
C016 C00T C010 C00Y 174.9(9) . . . . ?
C017 C00A C00C C013 -0.7(16) . . . . ?
C018 C00Z C013 C00C -2.0(17) . . . . ?
C01A C00M C00T C010 -177.5(10) . . . . ?
C01A C00M C00T C016 -1.1(15) . . . . ?
C01A C01D C01F C016 2(2) . . . . ?
C01B C011 C014 C00J -3.9(16) . . . . ?
C01B C011 C014 C00K 177.2(11) . . . . ?
C01B C011 C01C C00W -177.2(12) . . . . ?
C01C C011 C014 C00J 178.6(11) . . . . ?
C01C C011 C014 C00K -0.3(17) . . . . ?
C01C C011 C01B C01E -178.9(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 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.267
####################################################################### 
# 
# 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_386
_database_code_depnum_ccdc_archive 'CCDC 2159109'
loop_
_audit_author_name
_audit_author_address
'Masahiro Ikeshita'
;Nihon University
Japan
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C46 H36 N2 O2 Zn'
_chemical_formula_sum            'C46 H36 N2 O2 Zn'
_chemical_formula_weight         714.206
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   8.6130(5)
_cell_length_b                   14.1657(8)
_cell_length_c                   28.4939(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3476.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.0330
_cell_measurement_theta_min      2.4340
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             1490.169
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.068
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33792
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50  136.52    --   20.00  54.00 -30.00  190
  2  ω    -74.00  -1.00   0.50  136.52    --   20.00  54.00  60.00  146
  3  ω      3.00  62.00   0.50  136.52    --   20.00  54.00  60.00  118
  4  ω    -62.00 -37.00   0.50  136.52    --   20.00  54.00 -90.00   50
  5  ω     24.00 105.00   0.50  136.52    --   20.00  54.00 -90.00  162
  6  ω    -67.00 -34.00   0.50  136.52    --   20.00  54.00  30.00   66
  7  ω     16.00  61.00   0.50  136.52    --   20.00  54.00  30.00   90
  8  ω    -45.00  70.00   0.50  136.52    --   20.00  54.00 120.00  230
  9  ω    -48.00 -23.00   0.50  136.52    --   20.00  54.00 -30.00   50
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              33
_reflns_limit_l_min              -33
_reflns_number_gt                5001
_reflns_number_total             6125
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.8146
_refine_diff_density_min         -0.5459
_refine_diff_density_rms         0.1013
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.0453
_refine_ls_goodness_of_fit_ref   1.0537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.0537
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0964
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00M(H00M), C013(H013)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00L(H00L), C00N(H00N), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01d), C01B(H01e),
 C01C(H01f), C01D(H01g), C01E(H01h), C01F(H01i)
1.c Idealised Me refined as rotating group:
 C00Z(H00a,H00b,H00c), C012(H01a,H01b,H01c)
;
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_refinement_flags_posn
Zn01 Zn 0.66162(5) 0.37622(3) 0.362040(14) 0.02264(12) Uani 1.000000 .
O002 O 0.8468(3) 0.31462(17) 0.33811(8) 0.0239(6) Uani 1.000000 .
O003 O 0.6302(3) 0.51065(18) 0.37174(9) 0.0274(7) Uani 1.000000 .
N004 N 0.4918(4) 0.3672(2) 0.31413(10) 0.0237(7) Uani 1.000000 .
N005 N 0.6783(4) 0.3124(2) 0.42534(10) 0.0243(8) Uani 1.000000 .
C20 C 1.1454(5) 0.1547(3) 0.24447(13) 0.0270(10) Uani 1.000000 .
C007 C 0.5005(5) 0.5566(3) 0.36606(14) 0.0249(9) Uani 1.000000 .
C008 C 1.1876(5) 0.0636(3) 0.26011(15) 0.0328(11) Uani 1.000000 .
H008 H 1.2466(5) 0.0238(3) 0.24006(15) 0.0393(13) Uiso 1.000000 R
C009 C 0.8943(4) 0.2314(3) 0.34972(13) 0.0218(10) Uani 1.000000 .
C00A C 1.0558(4) 0.2159(3) 0.27419(14) 0.0234(10) Uani 1.000000 .
C00B C 0.3357(6) 0.6949(3) 0.38127(15) 0.0389(11) Uani 1.000000 .
C00C C 0.5149(5) 0.1952(3) 0.30261(14) 0.0274(10) Uani 1.000000 .
C00D C 1.1687(5) 0.2772(3) 0.18551(13) 0.0332(10) Uani 1.000000 .
H00D H 1.2052(5) 0.2981(3) 0.15583(13) 0.0399(12) Uiso 1.000000 R
C00E C 0.6032(6) 0.6976(3) 0.41356(14) 0.0338(12) Uani 1.000000 .
C00F C 0.6190(5) 0.1292(3) 0.28467(15) 0.0375(11) Uani 1.000000 .
H00F H 0.6753(5) 0.1435(3) 0.25689(15) 0.0450(13) Uiso 1.000000 R
C00G C 0.7518(5) 0.2333(3) 0.42807(13) 0.0243(10) Uani 1.000000 .
H00G H 0.7416(5) 0.2006(3) 0.45699(13) 0.0291(11) Uiso 1.000000 R
C00H C 0.9040(5) 0.0969(3) 0.40503(14) 0.0294(11) Uani 1.000000 .
H00H H 0.8724(5) 0.0693(3) 0.43388(14) 0.0353(13) Uiso 1.000000 R
C00I C 0.3852(5) 0.4305(3) 0.31311(13) 0.0275(10) Uani 1.000000 .
H00I H 0.3007(5) 0.4179(3) 0.29260(13) 0.0330(12) Uiso 1.000000 R
C00J C 0.4802(5) 0.6498(3) 0.38684(14) 0.0283(11) Uani 1.000000 .
C00K C 0.4326(4) 0.3714(3) 0.45736(12) 0.0259(9) Uani 1.000000 .
C00L C 1.0006(5) 0.0483(3) 0.37688(14) 0.0326(11) Uani 1.000000 .
H00L H 1.0374(5) -0.0122(3) 0.38603(14) 0.0391(13) Uiso 1.000000 R
C00M C 0.4812(5) 0.2891(3) 0.27941(14) 0.0271(10) Uani 1.000000 .
H00M H 0.3717(5) 0.2870(3) 0.26780(14) 0.0326(12) Uiso 1.000000 R
C00N C 1.0292(5) 0.3083(3) 0.25738(14) 0.0260(10) Uani 1.000000 .
H00N H 0.9717(5) 0.3514(3) 0.27611(14) 0.0312(12) Uiso 1.000000 R
C00O C 0.3758(5) 0.5185(3) 0.33890(14) 0.0299(11) Uani 1.000000 .
C00P C 1.0011(5) 0.1787(3) 0.31968(13) 0.0217(9) Uani 1.000000 .
C00Q C 1.0478(5) 0.0886(3) 0.33295(14) 0.0248(10) Uani 1.000000 .
C00R C 0.3686(6) 0.4604(3) 0.46033(13) 0.0376(12) Uani 1.000000 .
H00R H 0.4308(6) 0.5118(3) 0.47072(13) 0.0451(15) Uiso 1.000000 R
C00S C 0.8477(5) 0.1877(3) 0.39313(12) 0.0256(9) Uani 1.000000 .
C00T C 0.7539(6) 0.6624(3) 0.42136(15) 0.0342(12) Uani 1.000000 .
H00T H 0.7802(6) 0.6019(3) 0.40940(15) 0.0410(14) Uiso 1.000000 R
C00U C 1.1456(5) 0.0319(3) 0.30308(14) 0.0303(10) Uani 1.000000 .
H00U H 1.1808(5) -0.0280(3) 0.31361(14) 0.0363(12) Uiso 1.000000 R
C00V C 1.0848(5) 0.3373(3) 0.21453(14) 0.0286(10) Uani 1.000000 .
H00V H 1.0653(5) 0.4001(3) 0.20447(14) 0.0343(12) Uiso 1.000000 R
C00W C 1.1975(5) 0.1876(3) 0.20046(14) 0.0309(11) Uani 1.000000 .
H00W H 1.2544(5) 0.1461(3) 0.18071(14) 0.0371(13) Uiso 1.000000 R
C00X C 0.3085(7) 0.7861(3) 0.40235(18) 0.0497(15) Uani 1.000000 .
H00X H 0.2100(7) 0.8155(3) 0.39889(18) 0.0597(18) Uiso 1.000000 R
C00Y C 0.5712(7) 0.7896(3) 0.43250(16) 0.0451(14) Uani 1.000000 .
C00Z C 0.5849(6) 0.3123(3) 0.23751(15) 0.0373(12) Uani 1.000000 .
H00a H 0.5502(19) 0.3714(10) 0.2231(6) 0.0559(18) Uiso 1.000000 GR
H00b H 0.6925(7) 0.3192(18) 0.2481(2) 0.0559(18) Uiso 1.000000 GR
H00c H 0.579(2) 0.2612(9) 0.2144(4) 0.0559(18) Uiso 1.000000 GR
C010 C 0.8642(7) 0.7125(3) 0.44568(15) 0.0487(14) Uani 1.000000 .
H010 H 0.9645(7) 0.6863(3) 0.45054(15) 0.0584(17) Uiso 1.000000 R
C011 C 0.5641(6) 0.0214(3) 0.34754(19) 0.0479(14) Uani 1.000000 .
H011 H 0.5821(6) -0.0372(3) 0.36285(19) 0.0575(17) Uiso 1.000000 R
C012 C 0.6944(5) 0.4283(3) 0.48893(14) 0.0402(13) Uani 1.000000 .
H01a H 0.8008(10) 0.4068(7) 0.4947(9) 0.0603(19) Uiso 1.000000 GR
H01b H 0.696(3) 0.4813(8) 0.4668(5) 0.0603(19) Uiso 1.000000 GR
H01c H 0.647(2) 0.4488(14) 0.5186(5) 0.0603(19) Uiso 1.000000 GR
C013 C 0.5999(5) 0.3480(3) 0.46842(13) 0.0287(11) Uani 1.000000 .
H013 H 0.5997(5) 0.2956(3) 0.49190(13) 0.0345(13) Uiso 1.000000 R
C014 C 0.3361(6) 0.2980(3) 0.44240(14) 0.0425(12) Uani 1.000000 .
H014 H 0.3764(6) 0.2356(3) 0.44064(14) 0.0510(15) Uiso 1.000000 R
C015 C 0.2145(6) 0.6536(3) 0.35476(17) 0.0453(13) Uani 1.000000 .
H015 H 0.1182(6) 0.6856(3) 0.35157(17) 0.0543(16) Uiso 1.000000 R
C016 C 0.4367(5) 0.1714(3) 0.34386(15) 0.0354(11) Uani 1.000000 .
H016 H 0.3656(5) 0.2152(3) 0.35714(15) 0.0425(14) Uiso 1.000000 R
C017 C 0.4605(6) 0.0858(3) 0.36571(18) 0.0440(13) Uani 1.000000 .
H017 H 0.4049(6) 0.0711(3) 0.39357(18) 0.0528(15) Uiso 1.000000 R
C018 C 0.6416(6) 0.0439(3) 0.30645(18) 0.0463(13) Uani 1.000000 .
H018 H 0.7116(6) -0.0004(3) 0.29310(18) 0.0556(15) Uiso 1.000000 R
C019 C 0.2350(6) 0.5681(3) 0.33381(16) 0.0398(12) Uani 1.000000 .
H019 H 0.1535(6) 0.5417(3) 0.31558(16) 0.0477(15) Uiso 1.000000 R
C01A C 0.6865(8) 0.8391(4) 0.45668(17) 0.0594(16) Uani 1.000000 .
H01d H 0.6635(8) 0.9001(4) 0.46869(17) 0.0712(19) Uiso 1.000000 R
C01B C 0.4192(8) 0.8293(4) 0.42647(19) 0.0554(15) Uani 1.000000 .
H01e H 0.3971(8) 0.8888(4) 0.44031(19) 0.0665(18) Uiso 1.000000 R
C01C C 0.8289(9) 0.8028(4) 0.46342(17) 0.0643(16) Uani 1.000000 .
H01f H 0.9052(9) 0.8379(4) 0.48004(17) 0.077(2) Uiso 1.000000 R
C01D C 0.1226(6) 0.4031(6) 0.43279(17) 0.068(2) Uani 1.000000 .
H01g H 0.0178(6) 0.4142(6) 0.42399(17) 0.082(3) Uiso 1.000000 R
C01E C 0.2148(7) 0.4759(5) 0.44832(17) 0.0592(18) Uani 1.000000 .
H01h H 0.1725(7) 0.5377(5) 0.45085(17) 0.071(2) Uiso 1.000000 R
C01F C 0.1846(7) 0.3141(5) 0.43023(17) 0.0613(17) Uani 1.000000 .
H01i H 0.1217(7) 0.2630(5) 0.41990(17) 0.074(2) Uiso 1.000000 R


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 1.942(3) . y
Zn01 O003 1.943(3) . y
Zn01 N004 2.005(3) . y
Zn01 N005 2.023(3) . y
O002 C009 1.291(4) . ?
O003 C007 1.303(4) . ?
N004 C00I 1.283(5) . ?
N004 C00M 1.488(5) . ?
N005 C00G 1.289(5) . ?
N005 C013 1.489(5) . ?
C20 C008 1.412(5) . ?
C20 C00A 1.437(5) . ?
C20 C00W 1.412(5) . ?
C007 C00J 1.457(5) . ?
C007 C00O 1.430(6) . ?
C008 H008 0.9500 . ?
C008 C00U 1.353(5) . ?
C009 C00P 1.462(5) . ?
C009 C00S 1.440(5) . ?
C00A C00N 1.413(5) . ?
C00A C00P 1.476(5) . ?
C00B C00J 1.408(6) . ?
C00B C00X 1.443(6) . ?
C00B C015 1.416(7) . ?
C00C C00F 1.392(6) . ?
C00C C00M 1.514(6) . ?
C00C C016 1.396(6) . ?
C00D H00D 0.9500 . ?
C00D C00V 1.390(6) . ?
C00D C00W 1.361(6) . ?
C00E C00J 1.469(6) . ?
C00E C00T 1.408(6) . ?
C00E C00Y 1.438(6) . ?
C00F H00F 0.9500 . ?
C00F C018 1.372(6) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.446(5) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.345(5) . ?
C00H C00S 1.417(5) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.449(6) . ?
C00K C00R 1.379(6) . ?
C00K C013 1.511(5) . ?
C00K C014 1.398(6) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.434(6) . ?
C00M H00M 1.0000 . ?
C00M C00Z 1.527(6) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.374(6) . ?
C00O C019 1.410(6) . ?
C00P C00Q 1.391(5) . ?
C00Q C00U 1.441(5) . ?
C00R H00R 0.9500 . ?
C00R C01E 1.386(7) . ?
C00T H00T 0.9500 . ?
C00T C010 1.374(6) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C01B 1.326(7) . ?
C00Y C01A 1.397(7) . ?
C00Y C01B 1.435(7) . ?
C00Z H00a 0.9800 . ?
C00Z H00b 0.9800 . ?
C00Z H00c 0.9800 . ?
C010 H010 0.9500 . ?
C010 C01C 1.409(7) . ?
C011 H011 0.9500 . ?
C011 C017 1.378(7) . ?
C011 C018 1.385(7) . ?
C012 H01a 0.9800 . ?
C012 H01b 0.9800 . ?
C012 H01c 0.9800 . ?
C012 C013 1.515(5) . ?
C013 H013 1.0000 . ?
C014 H014 0.9500 . ?
C014 C01F 1.369(7) . ?
C015 H015 0.9500 . ?
C015 C019 1.361(6) . ?
C016 H016 0.9500 . ?
C016 C017 1.379(6) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01d 0.9500 . ?
C01A C01C 1.344(8) . ?
C01B H01e 0.9500 . ?
C01C H01f 0.9500 . ?
C01D H01g 0.9500 . ?
C01D C01E 1.375(8) . ?
C01D C01F 1.371(8) . ?
C01E H01h 0.9500 . ?
C01F H01i 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
O003 Zn01 O002 127.21(11) . . y
N004 Zn01 O002 109.38(12) . . y
N004 Zn01 O003 93.29(13) . . y
N005 Zn01 O002 93.09(12) . . y
N005 Zn01 O003 108.73(12) . . y
N005 Zn01 N004 129.10(14) . . y
C009 O002 Zn01 125.5(2) . . ?
C007 O003 Zn01 126.3(2) . . ?
C00I N004 Zn01 119.6(3) . . ?
C00M N004 Zn01 123.0(3) . . ?
C00M N004 C00I 117.4(3) . . ?
C00G N005 Zn01 118.5(3) . . ?
C013 N005 Zn01 123.5(3) . . ?
C013 N005 C00G 117.9(3) . . ?
C00A C20 C008 120.2(4) . . ?
C00W C20 C008 120.1(4) . . ?
C00W C20 C00A 119.6(4) . . ?
C00J C007 O003 120.3(4) . . ?
C00O C007 O003 121.5(4) . . ?
C00O C007 C00J 118.2(4) . . ?
H008 C008 C20 119.3(2) . . ?
C00U C008 C20 121.3(4) . . ?
C00U C008 H008 119.3(2) . . ?
C00P C009 O002 121.1(3) . . ?
C00S C009 O002 121.6(4) . . ?
C00S C009 C00P 117.4(4) . . ?
C00N C00A C20 116.5(4) . . ?
C00P C00A C20 118.2(4) . . ?
C00P C00A C00N 125.2(4) . . ?
C00X C00B C00J 120.2(5) . . ?
C015 C00B C00J 121.6(4) . . ?
C015 C00B C00X 118.2(5) . . ?
C00M C00C C00F 123.6(4) . . ?
C016 C00C C00F 117.3(4) . . ?
C016 C00C C00M 119.1(4) . . ?
C00V C00D H00D 120.7(3) . . ?
C00W C00D H00D 120.7(2) . . ?
C00W C00D C00V 118.7(4) . . ?
C00T C00E C00J 125.7(4) . . ?
C00Y C00E C00J 118.3(4) . . ?
C00Y C00E C00T 116.0(4) . . ?
H00F C00F C00C 119.5(3) . . ?
C018 C00F C00C 121.1(4) . . ?
C018 C00F H00F 119.5(3) . . ?
H00G C00G N005 115.6(2) . . ?
C00S C00G N005 128.9(4) . . ?
C00S C00G H00G 115.6(2) . . ?
C00L C00H H00H 118.9(3) . . ?
C00S C00H H00H 118.9(2) . . ?
C00S C00H C00L 122.3(4) . . ?
H00I C00I N004 115.5(2) . . ?
C00O C00I N004 129.0(4) . . ?
C00O C00I H00I 115.5(2) . . ?
C00B C00J C007 118.1(4) . . ?
C00E C00J C007 122.8(4) . . ?
C00E C00J C00B 119.1(4) . . ?
C013 C00K C00R 124.6(4) . . ?
C014 C00K C00R 117.5(4) . . ?
C014 C00K C013 117.9(4) . . ?
H00L C00L C00H 120.2(3) . . ?
C00Q C00L C00H 119.5(4) . . ?
C00Q C00L H00L 120.2(2) . . ?
C00C C00M N004 110.6(3) . . ?
H00M C00M N004 107.4(2) . . ?
H00M C00M C00C 107.4(2) . . ?
C00Z C00M N004 108.9(3) . . ?
C00Z C00M C00C 114.7(4) . . ?
C00Z C00M H00M 107.4(2) . . ?
H00N C00N C00A 119.3(2) . . ?
C00V C00N C00A 121.4(4) . . ?
C00V C00N H00N 119.3(3) . . ?
C00I C00O C007 123.9(4) . . ?
C019 C00O C007 120.9(4) . . ?
C019 C00O C00I 115.2(4) . . ?
C00A C00P C009 122.2(4) . . ?
C00Q C00P C009 119.4(4) . . ?
C00Q C00P C00A 118.3(4) . . ?
C00P C00Q C00L 121.4(4) . . ?
C00U C00Q C00L 117.4(4) . . ?
C00U C00Q C00P 121.3(4) . . ?
H00R C00R C00K 119.6(3) . . ?
C01E C00R C00K 120.8(5) . . ?
C01E C00R H00R 119.6(4) . . ?
C00G C00S C009 124.0(4) . . ?
C00H C00S C009 120.0(4) . . ?
C00H C00S C00G 115.9(3) . . ?
H00T C00T C00E 118.8(3) . . ?
C010 C00T C00E 122.3(4) . . ?
C010 C00T H00T 118.8(3) . . ?
C00Q C00U C008 120.4(4) . . ?
H00U C00U C008 119.8(2) . . ?
H00U C00U C00Q 119.8(2) . . ?
C00N C00V C00D 121.8(4) . . ?
H00V C00V C00D 119.1(3) . . ?
H00V C00V C00N 119.1(3) . . ?
C00D C00W C20 121.9(4) . . ?
H00W C00W C20 119.0(2) . . ?
H00W C00W C00D 119.0(2) . . ?
H00X C00X C00B 119.6(3) . . ?
C01B C00X C00B 120.8(5) . . ?
C01B C00X H00X 119.6(3) . . ?
C01A C00Y C00E 120.3(5) . . ?
C01B C00Y C00E 119.0(5) . . ?
C01B C00Y C01A 120.7(5) . . ?
H00a C00Z C00M 109.5 . . ?
H00b C00Z C00M 109.5 . . ?
H00b C00Z H00a 109.5 . . ?
H00c C00Z C00M 109.5 . . ?
H00c C00Z H00a 109.5 . . ?
H00c C00Z H00b 109.5 . . ?
H010 C010 C00T 120.0(3) . . ?
C01C C010 C00T 120.1(6) . . ?
C01C C010 H010 120.0(4) . . ?
C017 C011 H011 120.8(3) . . ?
C018 C011 H011 120.8(3) . . ?
C018 C011 C017 118.5(5) . . ?
H01b C012 H01a 109.5 . . ?
H01c C012 H01a 109.5 . . ?
H01c C012 H01b 109.5 . . ?
C013 C012 H01a 109.5 . . ?
C013 C012 H01b 109.5 . . ?
C013 C012 H01c 109.5 . . ?
C00K C013 N005 109.5(3) . . ?
C012 C013 N005 109.2(3) . . ?
C012 C013 C00K 115.3(4) . . ?
H013 C013 N005 107.5(2) . . ?
H013 C013 C00K 107.5(2) . . ?
H013 C013 C012 107.5(2) . . ?
H014 C014 C00K 119.3(3) . . ?
C01F C014 C00K 121.3(5) . . ?
C01F C014 H014 119.3(4) . . ?
H015 C015 C00B 119.8(3) . . ?
C019 C015 C00B 120.4(4) . . ?
C019 C015 H015 119.8(3) . . ?
H016 C016 C00C 119.3(3) . . ?
C017 C016 C00C 121.4(5) . . ?
C017 C016 H016 119.3(3) . . ?
C016 C017 C011 120.6(5) . . ?
H017 C017 C011 119.7(3) . . ?
H017 C017 C016 119.7(3) . . ?
C011 C018 C00F 121.1(5) . . ?
H018 C018 C00F 119.4(3) . . ?
H018 C018 C011 119.4(3) . . ?
C015 C019 C00O 120.7(5) . . ?
H019 C019 C00O 119.7(3) . . ?
H019 C019 C015 119.7(3) . . ?
H01d C01A C00Y 119.1(3) . . ?
C01C C01A C00Y 121.8(5) . . ?
C01C C01A H01d 119.1(3) . . ?
C00Y C01B C00X 122.5(5) . . ?
H01e C01B C00X 118.7(3) . . ?
H01e C01B C00Y 118.7(3) . . ?
C01A C01C C010 119.6(5) . . ?
H01f C01C C010 120.2(4) . . ?
H01f C01C C01A 120.2(3) . . ?
C01E C01D H01g 120.6(4) . . ?
C01F C01D H01g 120.6(4) . . ?
C01F C01D C01E 118.8(5) . . ?
C01D C01E C00R 120.8(6) . . ?
H01h C01E C00R 119.6(4) . . ?
H01h C01E C01D 119.6(4) . . ?
C01D C01F C014 120.7(6) . . ?
H01i C01F C014 119.6(4) . . ?
H01i C01F C01D 119.6(4) . . ?

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
C00N H00N O002 0.9500 2.133(5) 2.787(5) 124.85(13) .
C00T H00T O003 0.9500 2.119(5) 2.785(5) 125.92(15) .

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 C009 C00P 159.4(3) . . . . ?
Zn01 O002 C009 C00S -22.3(3) . . . . ?
Zn01 O003 C007 C00J 162.4(3) . . . . ?
Zn01 O003 C007 C00O -18.6(3) . . . . ?
Zn01 N004 C00I C00O 8.2(4) . . . . ?
Zn01 N004 C00M C00C 43.1(3) . . . . ?
Zn01 N004 C00M C00Z -83.9(3) . . . . ?
Zn01 N005 C00G C00S 10.5(4) . . . . ?
Zn01 N005 C013 C00K 47.1(3) . . . . ?
Zn01 N005 C013 C012 -80.2(3) . . . . ?
O002 C009 C00P C00A -2.1(5) . . . . ?
O002 C009 C00P C00Q -178.9(4) . . . . ?
O002 C009 C00S C00G -3.0(5) . . . . ?
O002 C009 C00S C00H -179.0(4) . . . . ?
O003 C007 C00J C00B -177.5(3) . . . . ?
O003 C007 C00J C00E 1.8(4) . . . . ?
O003 C007 C00O C00I -4.3(4) . . . . ?
O003 C007 C00O C019 178.7(4) . . . . ?
N004 C00I C00O C007 9.5(5) . . . . ?
N004 C00I C00O C019 -173.4(5) . . . . ?
N004 C00M C00C C00F -130.8(3) . . . . ?
N004 C00M C00C C016 50.3(4) . . . . ?
N005 C00G C00S C009 8.6(5) . . . . ?
N005 C00G C00S C00H -175.2(5) . . . . ?
N005 C013 C00K C00R -117.0(3) . . . . ?
N005 C013 C00K C014 62.0(4) . . . . ?
C20 C008 C00U C00Q 4.0(5) . . . . ?
C20 C00A C00N C00V 0.8(4) . . . . ?
C20 C00A C00P C009 -172.6(3) . . . . ?
C20 C00A C00P C00Q 4.3(4) . . . . ?
C20 C00W C00D C00V -0.3(5) . . . . ?
C007 C00J C00B C00X 178.2(4) . . . . ?
C007 C00J C00B C015 -2.5(4) . . . . ?
C007 C00J C00E C00T 1.9(5) . . . . ?
C007 C00J C00E C00Y 179.8(4) . . . . ?
C007 C00O C019 C015 -0.1(5) . . . . ?
C008 C00U C00Q C00L 176.5(4) . . . . ?
C008 C00U C00Q C00P -3.5(5) . . . . ?
C009 C00P C00A C00N 8.4(5) . . . . ?
C009 C00P C00Q C00L -3.8(5) . . . . ?
C009 C00P C00Q C00U 176.3(4) . . . . ?
C009 C00S C00H C00L -0.3(5) . . . . ?
C00A C00N C00V C00D 0.4(5) . . . . ?
C00A C00P C00Q C00L 179.3(3) . . . . ?
C00A C00P C00Q C00U -0.7(4) . . . . ?
C00B C00J C00E C00T -178.8(4) . . . . ?
C00B C00J C00E C00Y -0.9(4) . . . . ?
C00B C00X C01B C00Y 0.9(5) . . . . ?
C00B C015 C019 C00O 1.3(5) . . . . ?
C00C C00F C018 C011 -1.4(5) . . . . ?
C00C C016 C017 C011 0.7(5) . . . . ?
C00E C00T C010 C01C -0.6(5) . . . . ?
C00E C00Y C01A C01C -0.6(5) . . . . ?
C00E C00Y C01B C00X -2.9(5) . . . . ?
C00F C018 C011 C017 1.5(5) . . . . ?
C00G C00S C00H C00L -176.6(4) . . . . ?
C00H C00L C00Q C00P 2.9(5) . . . . ?
C00H C00L C00Q C00U -177.2(4) . . . . ?
C00I C00O C019 C015 -177.3(4) . . . . ?
C00K C00R C01E C01D -0.6(5) . . . . ?
C00K C014 C01F C01D -0.6(5) . . . . ?
C00R C01E C01D C01F 1.3(5) . . . . ?
C00T C010 C01C C01A 0.5(5) . . . . ?
C00X C01B C00Y C01A 177.6(5) . . . . ?
C00Y C01A C01C C010 0.1(6) . . . . ?
C014 C01F C01D C01E -0.7(6) . . . . ?


_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
;
