# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_L
_database_code_depnum_ccdc_archive 'CCDC 2183994'
loop_
_audit_author_name
_audit_author_address
'Chixiao Ma'
;Jiaxing Nanhu University
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N2 O'
_chemical_formula_sum            'C30 H24 N2 O'
_chemical_formula_weight         428.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3942(4)
_cell_length_b                   8.7315(4)
_cell_length_c                   24.6346(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.023(4)
_cell_angle_gamma                90
_cell_volume                     2194.51(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    296
_cell_measurement_theta_max      71.9520
_cell_measurement_theta_min      3.6400
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.260
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  76.00   1.00   19.50    --   36.83 -99.00  30.00   29
  2  ω     42.00  69.00   1.00   19.50    --   36.83  77.00 150.00   27
  3  ω    -35.00  66.00   1.00   19.50    --   36.83 -19.00  60.00  101
  4  ω     57.00 106.00   1.00   19.50    --   36.83 178.00  60.00   49
  5  ω      3.00  43.00   1.00   19.50    --   36.83 -99.00  30.00   40
  6  ω     -4.00  26.00   1.00   19.50    --   36.83 -57.00  30.00   30
  7  ω     25.00  61.00   1.00   19.50    --   36.83  38.00-120.00   36
  8  ω     76.00 105.00   1.00   19.50    --   36.83 178.00-150.00   29
  9  ω     50.00  76.00   1.00   52.50    --  108.00 -95.00-180.00   26
 10  ω     88.00 161.00   1.00   52.50    --  108.00  30.00-180.00   73
 11  ω     64.00 109.00   1.00   52.50    --  108.00 -95.00 120.00   45
 12  ω     99.00 175.00   1.00   52.50    --  108.00  45.00  90.00   76
 13  ω     89.00 127.00   1.00   52.50    --  108.00 -30.00   0.00   38
 14  ω     38.00 129.00   1.00   52.50    --  108.00 -30.00 -90.00   91
 15  ω     42.00  68.00   1.00   52.50    --  108.00 -30.00   0.00   26
 16  ω     59.00 120.00   1.00   52.50    --  108.00 -61.00  30.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1027298000
_diffrn_orient_matrix_UB_12      -0.1141096000
_diffrn_orient_matrix_UB_13      -0.0298190000
_diffrn_orient_matrix_UB_21      -0.0730082000
_diffrn_orient_matrix_UB_22      0.0077476000
_diffrn_orient_matrix_UB_23      0.0488002000
_diffrn_orient_matrix_UB_31      -0.0830415000
_diffrn_orient_matrix_UB_32      0.1343684000
_diffrn_orient_matrix_UB_33      -0.0281283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2857
_reflns_number_total             4239
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.021
_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)+(0.0609P)²+0.0570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30)
;
_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
O1 O 0.33446(15) 0.94120(17) 0.33647(6) 0.0693(4) Uani 1 1 d . . . . .
N1 N -0.0752(2) 0.7115(3) -0.07895(8) 0.0849(6) Uani 1 1 d . . . . .
N2 N 0.8826(2) 0.6367(2) 0.72663(8) 0.0757(6) Uani 1 1 d . . . . .
C1 C -0.0140(2) 0.6146(3) -0.10670(10) 0.0751(7) Uani 1 1 d . . . . .
H1 H -0.0516 0.5926 -0.1432 0.090 Uiso 1 1 calc R . . . .
C2 C 0.1016(2) 0.5456(3) -0.08425(9) 0.0721(6) Uani 1 1 d . . . . .
H2 H 0.1413 0.4775 -0.1050 0.086 Uiso 1 1 calc R . . . .
C3 C 0.1588(2) 0.5783(3) -0.03031(9) 0.0638(5) Uani 1 1 d . . . . .
H3 H 0.2376 0.5319 -0.0145 0.077 Uiso 1 1 calc R . . . .
C4 C 0.09954(17) 0.6798(2) 0.00038(8) 0.0505(4) Uani 1 1 d . . . . .
C5 C -0.0183(2) 0.7407(3) -0.02689(9) 0.0708(6) Uani 1 1 d . . . . .
H5 H -0.0613 0.8079 -0.0071 0.085 Uiso 1 1 calc R . . . .
C6 C 0.15414(17) 0.7190(2) 0.05893(7) 0.0483(4) Uani 1 1 d . . . . .
C7 C 0.1068(2) 0.8419(3) 0.08509(9) 0.0638(5) Uani 1 1 d . . . . .
H7 H 0.0424 0.9044 0.0649 0.077 Uiso 1 1 calc R . . . .
C8 C 0.1527(2) 0.8734(3) 0.14016(9) 0.0646(6) Uani 1 1 d . . . . .
H8 H 0.1166 0.9548 0.1565 0.078 Uiso 1 1 calc R . . . .
C9 C 0.25179(17) 0.7865(2) 0.17207(8) 0.0499(4) Uani 1 1 d . . . . .
C10 C 0.3008(2) 0.6656(2) 0.14536(9) 0.0626(5) Uani 1 1 d . . . . .
H10 H 0.3679 0.6058 0.1650 0.075 Uiso 1 1 calc R . . . .
C11 C 0.2526(2) 0.6321(2) 0.09061(9) 0.0616(5) Uani 1 1 d . . . . .
H11 H 0.2869 0.5491 0.0745 0.074 Uiso 1 1 calc R . . . .
C12 C 0.29333(18) 0.8258(2) 0.23055(8) 0.0513(4) Uani 1 1 d . . . . .
H12 H 0.2336 0.8852 0.2450 0.062 Uiso 1 1 calc R . . . .
C13 C 0.40257(18) 0.7909(2) 0.26680(8) 0.0490(4) Uani 1 1 d . . . . .
C14 C 0.5174(2) 0.7035(3) 0.25312(8) 0.0613(5) Uani 1 1 d . . . . .
H14A H 0.5343 0.7382 0.2177 0.074 Uiso 1 1 calc R . . . .
H14B H 0.4958 0.5954 0.2499 0.074 Uiso 1 1 calc R . . . .
C15 C 0.63960(19) 0.7252(3) 0.29691(8) 0.0629(5) Uani 1 1 d . . . . .
H15A H 0.7109 0.6659 0.2873 0.075 Uiso 1 1 calc R . . . .
H15B H 0.6649 0.8323 0.2986 0.075 Uiso 1 1 calc R . . . .
C16 C 0.61479(18) 0.6743(3) 0.35262(8) 0.0594(5) Uani 1 1 d . . . . .
H16A H 0.6945 0.6866 0.3801 0.071 Uiso 1 1 calc R . . . .
H16B H 0.5918 0.5665 0.3509 0.071 Uiso 1 1 calc R . . . .
C17 C 0.50575(17) 0.7652(2) 0.37007(8) 0.0487(4) Uani 1 1 d . . . . .
C18 C 0.40901(18) 0.8426(2) 0.32542(8) 0.0505(4) Uani 1 1 d . . . . .
C19 C 0.48768(18) 0.7831(2) 0.42201(8) 0.0513(4) Uani 1 1 d . . . . .
H19 H 0.4172 0.8454 0.4256 0.062 Uiso 1 1 calc R . . . .
C20 C 0.56056(17) 0.7209(2) 0.47419(7) 0.0484(4) Uani 1 1 d . . . . .
C21 C 0.5443(2) 0.7901(2) 0.52350(8) 0.0605(5) Uani 1 1 d . . . . .
H21 H 0.4854 0.8710 0.5218 0.073 Uiso 1 1 calc R . . . .
C22 C 0.6115(2) 0.7438(2) 0.57458(8) 0.0601(5) Uani 1 1 d . . . . .
H22 H 0.5985 0.7950 0.6062 0.072 Uiso 1 1 calc R . . . .
C23 C 0.69846(17) 0.6214(2) 0.57944(7) 0.0488(4) Uani 1 1 d . . . . .
C24 C 0.71091(19) 0.5470(2) 0.53047(8) 0.0548(5) Uani 1 1 d . . . . .
H24 H 0.7661 0.4625 0.5324 0.066 Uiso 1 1 calc R . . . .
C25 C 0.64409(19) 0.5945(2) 0.47950(8) 0.0560(5) Uani 1 1 d . . . . .
H25 H 0.6549 0.5413 0.4480 0.067 Uiso 1 1 calc R . . . .
C26 C 0.8098(2) 0.6743(3) 0.67752(8) 0.0640(5) Uani 1 1 d . . . . .
H26 H 0.7804 0.7748 0.6723 0.077 Uiso 1 1 calc R . . . .
C27 C 0.77534(17) 0.5713(2) 0.63371(7) 0.0487(4) Uani 1 1 d . . . . .
C28 C 0.82018(19) 0.4227(2) 0.64290(8) 0.0581(5) Uani 1 1 d . . . . .
H28 H 0.7993 0.3495 0.6152 0.070 Uiso 1 1 calc R . . . .
C29 C 0.8957(2) 0.3832(3) 0.69304(9) 0.0654(6) Uani 1 1 d . . . . .
H29 H 0.9269 0.2837 0.6994 0.078 Uiso 1 1 calc R . . . .
C30 C 0.9241(2) 0.4921(3) 0.73330(9) 0.0706(6) Uani 1 1 d . . . . .
H30 H 0.9749 0.4641 0.7671 0.085 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.223(2) . ?
N1 C1 1.325(3) . ?
N1 C5 1.330(3) . ?
N2 C26 1.339(3) . ?
N2 C30 1.334(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 C5 1.385(3) . ?
C4 C6 1.485(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(3) . ?
C6 C11 1.389(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(3) . ?
C9 C10 1.390(3) . ?
C9 C12 1.464(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.339(3) . ?
C13 C14 1.508(3) . ?
C13 C18 1.502(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.512(3) . ?
C17 C18 1.502(3) . ?
C17 C19 1.338(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.466(3) . ?
C20 C21 1.396(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C23 C24 1.398(3) . ?
C23 C27 1.486(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.398(3) . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(3) . ?
C30 H30 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
C1 N1 C5 116.8(2) . . ?
C30 N2 C26 117.2(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 115.17(19) . . ?
C3 C4 C6 123.42(18) . . ?
C5 C4 C6 121.38(19) . . ?
N1 C5 C4 125.6(2) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C7 C6 C4 121.66(17) . . ?
C11 C6 C4 121.57(18) . . ?
C11 C6 C7 116.75(18) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.64(19) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C12 118.29(18) . . ?
C10 C9 C8 116.35(18) . . ?
C10 C9 C12 125.33(18) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.84(19) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.66(19) . . ?
C10 C11 H11 119.2 . . ?
C9 C12 H12 114.5 . . ?
C13 C12 C9 131.00(18) . . ?
C13 C12 H12 114.5 . . ?
C12 C13 C14 124.95(18) . . ?
C12 C13 C18 116.68(17) . . ?
C18 C13 C14 118.37(16) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.70(17) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.18(17) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.78(17) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C18 C17 C16 117.49(16) . . ?
C19 C17 C16 125.69(17) . . ?
C19 C17 C18 116.83(17) . . ?
O1 C18 C13 120.79(17) . . ?
O1 C18 C17 121.17(17) . . ?
C17 C18 C13 118.00(16) . . ?
C17 C19 H19 114.7 . . ?
C17 C19 C20 130.69(18) . . ?
C20 C19 H19 114.7 . . ?
C21 C20 C19 118.33(17) . . ?
C25 C20 C19 125.70(17) . . ?
C25 C20 C21 115.95(17) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 C20 122.91(19) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.80(18) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 116.69(17) . . ?
C22 C23 C27 122.20(17) . . ?
C24 C23 C27 121.12(17) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 C23 122.17(18) . . ?
C25 C24 H24 118.9 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.36(18) . . ?
C24 C25 H25 119.3 . . ?
N2 C26 H26 118.1 . . ?
N2 C26 C27 123.8(2) . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C23 121.29(18) . . ?
C28 C27 C23 122.01(17) . . ?
C28 C27 C26 116.66(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
N2 C30 C29 123.4(2) . . ?
N2 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.5(4) . . . . ?
N2 C26 C27 C23 -177.6(2) . . . . ?
N2 C26 C27 C28 0.2(3) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C6 179.1(2) . . . . ?
C3 C4 C5 N1 -1.2(4) . . . . ?
C3 C4 C6 C7 167.4(2) . . . . ?
C3 C4 C6 C11 -14.4(3) . . . . ?
C4 C6 C7 C8 176.6(2) . . . . ?
C4 C6 C11 C10 -178.11(19) . . . . ?
C5 N1 C1 C2 0.3(4) . . . . ?
C5 C4 C6 C7 -14.5(3) . . . . ?
C5 C4 C6 C11 163.7(2) . . . . ?
C6 C4 C5 N1 -179.4(2) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C7 C6 C11 C10 0.2(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C12 -178.9(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C8 C9 C12 C13 -161.4(2) . . . . ?
C9 C10 C11 C6 1.2(4) . . . . ?
C9 C12 C13 C14 3.5(3) . . . . ?
C9 C12 C13 C18 -176.06(19) . . . . ?
C10 C9 C12 C13 20.4(3) . . . . ?
C11 C6 C7 C8 -1.7(3) . . . . ?
C12 C9 C10 C11 177.2(2) . . . . ?
C12 C13 C14 C15 162.11(19) . . . . ?
C12 C13 C18 O1 -17.0(3) . . . . ?
C12 C13 C18 C17 160.60(17) . . . . ?
C13 C14 C15 C16 58.0(2) . . . . ?
C14 C13 C18 O1 163.49(19) . . . . ?
C14 C13 C18 C17 -18.9(3) . . . . ?
C14 C15 C16 C17 -60.3(2) . . . . ?
C15 C16 C17 C18 22.3(2) . . . . ?
C15 C16 C17 C19 -157.7(2) . . . . ?
C16 C17 C18 O1 -165.59(19) . . . . ?
C16 C17 C18 C13 16.9(2) . . . . ?
C16 C17 C19 C20 -1.9(3) . . . . ?
C17 C19 C20 C21 162.5(2) . . . . ?
C17 C19 C20 C25 -19.1(3) . . . . ?
C18 C13 C14 C15 -18.4(3) . . . . ?
C18 C17 C19 C20 178.17(18) . . . . ?
C19 C17 C18 O1 14.4(3) . . . . ?
C19 C17 C18 C13 -163.20(17) . . . . ?
C19 C20 C21 C22 -177.7(2) . . . . ?
C19 C20 C25 C24 178.39(19) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C20 C25 C24 -3.1(3) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C21 C22 C23 C27 178.2(2) . . . . ?
C22 C23 C24 C25 2.1(3) . . . . ?
C22 C23 C27 C26 -28.0(3) . . . . ?
C22 C23 C27 C28 154.3(2) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C23 C27 C28 C29 177.23(18) . . . . ?
C24 C23 C27 C26 151.8(2) . . . . ?
C24 C23 C27 C28 -25.9(3) . . . . ?
C25 C20 C21 C22 3.7(3) . . . . ?
C26 N2 C30 C29 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C23 C24 C25 -177.75(18) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 N2 -0.2(4) . . . . ?
C30 N2 C26 C27 0.2(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 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.905
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2183996'
loop_
_audit_author_name
_audit_author_address
'Chixiao Ma'
;Jiaxing Nanhu University
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 Cd N2 O5'
_chemical_formula_sum            'C39 H30 Cd N2 O5'
_chemical_formula_weight         719.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2944(6)
_cell_length_b                   10.2181(4)
_cell_length_c                   17.8346(8)
_cell_angle_alpha                74.259(4)
_cell_angle_beta                 87.391(4)
_cell_angle_gamma                73.980(5)
_cell_volume                     1566.15(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.0400
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.1311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13318
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4303
_reflns_number_total             7229
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      0.854
_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)+(0.0131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C11(H11), C10(H10), C8(H8), C7(H7), C12(H12),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C33(H33), C36(H36), C39(H39)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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
C1 C 1.5633(5) -0.2529(4) 0.2104(2) 0.0670(14) Uani 1 1 d . . . . .
H1 H 1.6239 -0.3100 0.1821 0.080 Uiso 1 1 calc R . . . .
C2 C 1.5966(5) -0.2814(4) 0.2882(2) 0.0805(15) Uani 1 1 d . . . . .
H2 H 1.6773 -0.3561 0.3123 0.097 Uiso 1 1 calc R . . . .
C3 C 1.5062(5) -0.1952(4) 0.3297(2) 0.0654(14) Uani 1 1 d . . . . .
H3 H 1.5259 -0.2126 0.3827 0.079 Uiso 1 1 calc R . . . .
C4 C 1.3888(5) -0.0852(3) 0.29392(19) 0.0409(10) Uani 1 1 d . . . . .
C5 C 1.3642(4) -0.0688(3) 0.21545(18) 0.0398(10) Uani 1 1 d . . . . .
H5 H 1.2823 0.0030 0.1901 0.048 Uiso 1 1 calc R . . . .
C6 C 1.2862(4) 0.0114(4) 0.33371(18) 0.0417(11) Uani 1 1 d . . . . .
C11 C 1.2120(5) 0.1477(4) 0.29353(19) 0.0569(13) Uani 1 1 d . . . . .
H11 H 1.2331 0.1810 0.2415 0.068 Uiso 1 1 calc R . . . .
C10 C 1.1075(5) 0.2360(3) 0.32797(19) 0.0619(13) Uani 1 1 d . . . . .
H10 H 1.0563 0.3255 0.2982 0.074 Uiso 1 1 calc R . . . .
C9 C 1.0777(5) 0.1936(4) 0.40620(19) 0.0507(12) Uani 1 1 d . . . . .
C8 C 1.1556(5) 0.0600(4) 0.44766(19) 0.0586(13) Uani 1 1 d . . . . .
H8 H 1.1392 0.0292 0.5006 0.070 Uiso 1 1 calc R . . . .
C7 C 1.2581(5) -0.0300(3) 0.41222(19) 0.0549(12) Uani 1 1 d . . . . .
H7 H 1.3088 -0.1198 0.4419 0.066 Uiso 1 1 calc R . . . .
C12 C 0.9562(5) 0.2918(3) 0.43536(19) 0.0542(12) Uani 1 1 d . . . . .
H12 H 0.8854 0.3520 0.3972 0.065 Uiso 1 1 calc R . . . .
C13 C 0.9283(5) 0.3109(4) 0.5063(2) 0.0489(11) Uani 1 1 d . . . . .
C14 C 1.0238(5) 0.2336(4) 0.57854(19) 0.0580(12) Uani 1 1 d . . . . .
H14A H 1.1274 0.2048 0.5643 0.070 Uiso 1 1 calc R . . . .
H14B H 0.9940 0.1489 0.6041 0.070 Uiso 1 1 calc R . . . .
C15 C 1.0114(5) 0.3236(4) 0.63539(19) 0.0540(12) Uani 1 1 d . . . . .
H15A H 1.0714 0.2679 0.6822 0.065 Uiso 1 1 calc R . . . .
H15B H 1.0504 0.4037 0.6119 0.065 Uiso 1 1 calc R . . . .
C16 C 0.8501(5) 0.3765(4) 0.65702(19) 0.0542(12) Uani 1 1 d . . . . .
H16A H 0.8139 0.2963 0.6841 0.065 Uiso 1 1 calc R . . . .
H16B H 0.8458 0.4348 0.6923 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7506(5) 0.4605(4) 0.58716(19) 0.0473(12) Uani 1 1 d . . . . .
C18 C 0.7891(5) 0.4245(4) 0.5114(2) 0.0620(13) Uani 1 1 d . . . . .
C19 C 0.6317(5) 0.5702(4) 0.58377(19) 0.0566(12) Uani 1 1 d . . . . .
H19 H 0.5875 0.6105 0.5341 0.068 Uiso 1 1 calc R . . . .
C20 C 0.5552(5) 0.6415(4) 0.64170(19) 0.0495(11) Uani 1 1 d . . . . .
C21 C 0.5659(4) 0.5820(3) 0.72208(18) 0.0460(11) Uani 1 1 d . . . . .
H21 H 0.6274 0.4912 0.7430 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4844(4) 0.6587(3) 0.77096(17) 0.0401(10) Uani 1 1 d . . . . .
H22 H 0.4919 0.6172 0.8244 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3928(4) 0.7939(3) 0.74305(17) 0.0394(10) Uani 1 1 d . . . . .
C24 C 0.3830(5) 0.8525(4) 0.66262(19) 0.0596(13) Uani 1 1 d . . . . .
H24 H 0.3218 0.9433 0.6417 0.072 Uiso 1 1 calc R . . . .
C25 C 0.4628(5) 0.7775(4) 0.61422(19) 0.0673(14) Uani 1 1 d . . . . .
H25 H 0.4546 0.8195 0.5608 0.081 Uiso 1 1 calc R . . . .
C26 C 0.3587(4) 0.8606(3) 0.86797(17) 0.0368(9) Uani 1 1 d . . . . .
H26 H 0.4552 0.8029 0.8824 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3019(5) 0.8733(3) 0.79520(18) 0.0369(10) Uani 1 1 d . . . . .
C28 C 0.1582(5) 0.9592(3) 0.77514(19) 0.0472(11) Uani 1 1 d . . . . .
H28 H 0.1153 0.9700 0.7270 0.057 Uiso 1 1 calc R . . . .
C29 C 0.0778(5) 1.0296(3) 0.8269(2) 0.0523(11) Uani 1 1 d . . . . .
H29 H -0.0187 1.0884 0.8141 0.063 Uiso 1 1 calc R . . . .
C30 C 0.1449(5) 1.0096(3) 0.8975(2) 0.0452(11) Uani 1 1 d . . . . .
H30 H 0.0916 1.0565 0.9324 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2747(4) 1.1798(3) 1.03263(17) 0.0336(9) Uani 1 1 d . . . . .
C32 C 0.1967(4) 1.3092(3) 1.05900(16) 0.0273(8) Uani 1 1 d . . . . .
C33 C 0.0561(4) 1.3194(3) 1.08983(17) 0.0377(10) Uani 1 1 d . . . . .
H33 H 0.0108 1.2479 1.0919 0.045 Uiso 1 1 calc R . . . .
C34 C -0.0198(4) 1.4337(3) 1.11787(18) 0.0386(10) Uani 1 1 d . . . . .
C35 C -0.1747(5) 1.4447(4) 1.1483(2) 0.0728(15) Uani 1 1 d . . . . .
H35A H -0.1763 1.4544 1.2005 0.109 Uiso 1 1 calc GR . . . .
H35B H -0.2027 1.3610 1.1486 0.109 Uiso 1 1 calc GR . . . .
H35C H -0.2440 1.5258 1.1155 0.109 Uiso 1 1 calc GR . . . .
C36 C 0.0517(4) 1.5366(3) 1.11415(16) 0.0380(10) Uani 1 1 d . . . . .
H36 H 0.0032 1.6139 1.1325 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1923(4) 1.5298(3) 1.08431(16) 0.0293(9) Uani 1 1 d . . . . .
C38 C 0.2635(5) 1.6462(3) 1.07967(17) 0.0335(9) Uani 1 1 d . . . . .
C39 C 0.2638(4) 1.4158(3) 1.05542(15) 0.0325(9) Uani 1 1 d . . . . .
H39 H 0.3572 1.4112 1.0336 0.039 Uiso 1 1 calc R . . . .
Cd1 Cd 0.37425(4) 0.87126(2) 1.04603(2) 0.03349(9) Uani 1 1 d . . . . .
N1 N 1.4505(4) -0.1494(3) 0.17362(15) 0.0421(8) Uani 1 1 d . . . . .
N2 N 0.2826(4) 0.9264(3) 0.91866(14) 0.0373(8) Uani 1 1 d . . . . .
O1 O 0.7097(4) 0.4899(3) 0.45343(15) 0.1059(13) Uani 1 1 d . . . . .
O2 O 0.2176(3) 1.0783(2) 1.05270(11) 0.0456(7) Uani 1 1 d . . . . .
O3 O 0.3877(3) 1.1788(2) 0.99379(14) 0.0631(8) Uani 1 1 d . . . . .
O4 O 0.3936(3) 1.6345(2) 1.05706(14) 0.0515(7) Uani 1 1 d . . . . .
O5 O 0.1859(3) 1.7569(2) 1.09592(13) 0.0538(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.369(5) . ?
C1 N1 1.313(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(5) . ?
C4 C5 1.385(4) . ?
C4 C6 1.478(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.338(4) . ?
C6 C11 1.379(4) . ?
C6 C7 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(4) . ?
C9 C8 1.375(4) . ?
C9 C12 1.468(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.389(4) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.335(4) . ?
C13 C14 1.495(5) . ?
C13 C18 1.499(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.494(5) . ?
C17 C18 1.498(4) . ?
C17 C19 1.329(5) . ?
C18 O1 1.218(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.469(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 C24 1.393(4) . ?
C23 C27 1.482(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C26 N2 1.333(3) . ?
C27 C28 1.382(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9300 . ?
C30 N2 1.332(4) . ?
C31 C32 1.507(4) . ?
C31 O2 1.253(3) . ?
C31 O3 1.231(4) . ?
C32 C33 1.383(4) . ?
C32 C39 1.384(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(4) . ?
C34 C35 1.501(5) . ?
C34 C36 1.377(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.379(4) . ?
C37 C38 1.496(4) . ?
C37 C39 1.389(4) . ?
C38 Cd1 2.685(3) 1_565 ?
C38 O4 1.241(4) . ?
C38 O5 1.262(3) . ?
C39 H39 0.9300 . ?
Cd1 C38 2.685(3) 1_545 ?
Cd1 N1 2.351(3) 1_466 ?
Cd1 N2 2.328(3) . ?
Cd1 O2 2.243(2) . ?
Cd1 O3 2.256(3) 2_677 ?
Cd1 O4 2.3296(19) 1_545 ?
Cd1 O5 2.376(2) 1_545 ?
N1 Cd1 2.351(3) 1_644 ?
O3 Cd1 2.256(3) 2_677 ?
O4 Cd1 2.3296(19) 1_565 ?
O5 Cd1 2.376(2) 1_565 ?

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
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(3) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(4) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C6 124.5(3) . . ?
C5 C4 C6 119.4(4) . . ?
C4 C5 H5 117.8 . . ?
N1 C5 C4 124.4(4) . . ?
N1 C5 H5 117.8 . . ?
C11 C6 C4 121.2(3) . . ?
C11 C6 C7 116.6(3) . . ?
C7 C6 C4 122.2(3) . . ?
C6 C11 H11 118.9 . . ?
C10 C11 C6 122.1(3) . . ?
C10 C11 H11 118.9 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C10 C9 C12 116.4(3) . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C12 126.1(3) . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C12 H12 113.9 . . ?
C13 C12 C9 132.1(4) . . ?
C13 C12 H12 113.9 . . ?
C12 C13 C14 126.4(3) . . ?
C12 C13 C18 115.2(3) . . ?
C14 C13 C18 118.4(3) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 112.1(3) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 C18 118.3(3) . . ?
C19 C17 C16 126.6(3) . . ?
C19 C17 C18 115.0(3) . . ?
C17 C18 C13 120.0(4) . . ?
O1 C18 C13 119.9(3) . . ?
O1 C18 C17 120.1(4) . . ?
C17 C19 H19 113.1 . . ?
C17 C19 C20 133.7(4) . . ?
C20 C19 H19 113.1 . . ?
C21 C20 C19 125.1(3) . . ?
C25 C20 C19 117.5(3) . . ?
C25 C20 C21 117.4(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 117.4(3) . . ?
C22 C23 C27 122.2(3) . . ?
C24 C23 C27 120.4(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 118.7 . . ?
C24 C25 C20 122.5(3) . . ?
C24 C25 H25 118.7 . . ?
C27 C26 H26 118.2 . . ?
N2 C26 H26 118.2 . . ?
N2 C26 C27 123.6(4) . . ?
C26 C27 C23 120.2(4) . . ?
C28 C27 C23 122.6(3) . . ?
C28 C27 C26 117.2(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 118.4 . . ?
N2 C30 C29 123.2(3) . . ?
N2 C30 H30 118.4 . . ?
O2 C31 C32 116.1(3) . . ?
O3 C31 C32 119.8(3) . . ?
O3 C31 O2 124.1(3) . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 C39 119.1(3) . . ?
C39 C32 C31 121.8(3) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 121.9(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C35 120.8(3) . . ?
C36 C34 C33 117.1(3) . . ?
C36 C34 C35 122.0(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 118.7 . . ?
C34 C36 C37 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 C39 118.8(3) . . ?
C39 C37 C38 120.5(3) . . ?
C37 C38 Cd1 170.3(2) . 1_565 ?
O4 C38 C37 119.8(3) . . ?
O4 C38 Cd1 60.09(16) . 1_565 ?
O4 C38 O5 121.8(3) . . ?
O5 C38 C37 118.3(3) . . ?
O5 C38 Cd1 62.23(17) . 1_565 ?
C32 C39 C37 120.3(3) . . ?
C32 C39 H39 119.8 . . ?
C37 C39 H39 119.8 . . ?
N1 Cd1 C38 97.38(9) 1_466 1_545 ?
N1 Cd1 O5 90.21(9) 1_466 1_545 ?
N2 Cd1 C38 88.25(9) . 1_545 ?
N2 Cd1 N1 171.61(9) . 1_466 ?
N2 Cd1 O4 88.64(9) . 1_545 ?
N2 Cd1 O5 91.90(9) . 1_545 ?
O2 Cd1 C38 117.16(10) . 1_545 ?
O2 Cd1 N1 85.16(9) . 1_466 ?
O2 Cd1 N2 86.73(9) . . ?
O2 Cd1 O3 130.03(8) . 2_677 ?
O2 Cd1 O4 144.55(9) . 1_545 ?
O2 Cd1 O5 89.64(8) . 1_545 ?
O3 Cd1 C38 112.63(10) 2_677 1_545 ?
O3 Cd1 N1 92.58(10) 2_677 1_466 ?
O3 Cd1 N2 90.97(10) 2_677 . ?
O3 Cd1 O4 85.13(8) 2_677 1_545 ?
O3 Cd1 O5 140.33(8) 2_677 1_545 ?
O4 Cd1 C38 27.50(9) 1_545 1_545 ?
O4 Cd1 N1 99.23(9) 1_545 1_466 ?
O4 Cd1 O5 55.41(8) 1_545 1_545 ?
O5 Cd1 C38 28.05(8) 1_545 1_545 ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Cd1 121.9(2) . 1_644 ?
C5 N1 Cd1 119.9(3) . 1_644 ?
C26 N2 Cd1 120.6(3) . . ?
C30 N2 C26 117.9(3) . . ?
C30 N2 Cd1 120.9(2) . . ?
C31 O2 Cd1 113.7(2) . . ?
C31 O3 Cd1 163.4(3) . 2_677 ?
C38 O4 Cd1 92.41(19) . 1_565 ?
C38 O5 Cd1 89.7(2) . 1_565 ?

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
C1 C2 C3 C4 -0.4(7) . . . . ?
C2 C1 N1 C5 -0.3(6) . . . . ?
C2 C1 N1 Cd1 -169.5(3) . . . 1_644 ?
C2 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C6 179.6(4) . . . . ?
C3 C4 C5 N1 -2.6(5) . . . . ?
C3 C4 C6 C11 153.5(4) . . . . ?
C3 C4 C6 C7 -27.4(6) . . . . ?
C4 C5 N1 C1 1.9(5) . . . . ?
C4 C5 N1 Cd1 171.3(3) . . . 1_644 ?
C4 C6 C11 C10 175.0(4) . . . . ?
C4 C6 C7 C8 -176.7(4) . . . . ?
C5 C4 C6 C11 -28.7(5) . . . . ?
C5 C4 C6 C7 150.4(4) . . . . ?
C6 C4 C5 N1 179.5(3) . . . . ?
C6 C11 C10 C9 3.2(7) . . . . ?
C11 C6 C7 C8 2.5(6) . . . . ?
C11 C10 C9 C8 -0.5(6) . . . . ?
C11 C10 C9 C12 -175.4(4) . . . . ?
C10 C9 C8 C7 -1.1(6) . . . . ?
C10 C9 C12 C13 -154.9(4) . . . . ?
C9 C8 C7 C6 0.1(7) . . . . ?
C9 C12 C13 C14 2.0(7) . . . . ?
C9 C12 C13 C18 -179.9(4) . . . . ?
C8 C9 C12 C13 30.7(7) . . . . ?
C7 C6 C11 C10 -4.1(6) . . . . ?
C12 C9 C8 C7 173.2(4) . . . . ?
C12 C13 C14 C15 150.0(4) . . . . ?
C12 C13 C18 C17 -176.8(3) . . . . ?
C12 C13 C18 O1 1.2(6) . . . . ?
C13 C14 C15 C16 56.5(4) . . . . ?
C14 C13 C18 C17 1.5(6) . . . . ?
C14 C13 C18 O1 179.5(4) . . . . ?
C14 C15 C16 C17 -57.7(4) . . . . ?
C15 C16 C17 C18 30.6(5) . . . . ?
C15 C16 C17 C19 -146.5(4) . . . . ?
C16 C17 C18 C13 -2.7(6) . . . . ?
C16 C17 C18 O1 179.3(4) . . . . ?
C16 C17 C19 C20 -2.7(8) . . . . ?
C17 C19 C20 C21 -20.6(8) . . . . ?
C17 C19 C20 C25 160.8(5) . . . . ?
C18 C13 C14 C15 -28.2(5) . . . . ?
C18 C17 C19 C20 -179.9(4) . . . . ?
C19 C17 C18 C13 174.8(4) . . . . ?
C19 C17 C18 O1 -3.3(6) . . . . ?
C19 C20 C21 C22 -178.0(4) . . . . ?
C19 C20 C25 C24 178.2(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C20 C25 C24 -0.5(7) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C21 C22 C23 C27 177.8(3) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C22 C23 C27 C26 37.2(5) . . . . ?
C22 C23 C27 C28 -141.2(4) . . . . ?
C23 C24 C25 C20 0.4(7) . . . . ?
C23 C27 C28 C29 179.2(3) . . . . ?
C24 C23 C27 C26 -145.6(4) . . . . ?
C24 C23 C27 C28 35.9(5) . . . . ?
C25 C20 C21 C22 0.5(6) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C23 C24 C25 -177.7(4) . . . . ?
C27 C26 N2 C30 -0.5(5) . . . . ?
C27 C26 N2 Cd1 170.7(2) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 N2 -0.1(5) . . . . ?
C29 C30 N2 C26 0.6(5) . . . . ?
C29 C30 N2 Cd1 -170.5(2) . . . . ?
C31 C32 C33 C34 177.6(3) . . . . ?
C31 C32 C39 C37 -176.3(3) . . . . ?
C32 C31 O2 Cd1 -161.4(2) . . . . ?
C32 C31 O3 Cd1 113.6(7) . . . 2_677 ?
C32 C33 C34 C35 177.7(3) . . . . ?
C32 C33 C34 C36 -0.4(5) . . . . ?
C33 C32 C39 C37 1.7(5) . . . . ?
C33 C34 C36 C37 0.0(5) . . . . ?
C34 C36 C37 C38 178.4(3) . . . . ?
C34 C36 C37 C39 1.3(5) . . . . ?
C35 C34 C36 C37 -178.2(3) . . . . ?
C36 C37 C38 O4 175.7(3) . . . . ?
C36 C37 C38 O5 -7.4(5) . . . . ?
C36 C37 C39 C32 -2.1(5) . . . . ?
C37 C38 O4 Cd1 168.8(3) . . . 1_565 ?
C37 C38 O5 Cd1 -169.0(3) . . . 1_565 ?
C38 C37 C39 C32 -179.2(3) . . . . ?
C39 C32 C33 C34 -0.4(5) . . . . ?
C39 C37 C38 O4 -7.2(5) . . . . ?
C39 C37 C38 O5 169.7(3) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N2 C26 C27 C23 -178.7(3) . . . . ?
N2 C26 C27 C28 -0.1(5) . . . . ?
O2 C31 C32 C33 -11.8(5) . . . . ?
O2 C31 C32 C39 166.1(3) . . . . ?
O2 C31 O3 Cd1 -66.3(9) . . . 2_677 ?
O3 C31 C32 C33 168.2(3) . . . . ?
O3 C31 C32 C39 -13.8(5) . . . . ?
O3 C31 O2 Cd1 18.6(4) . . . . ?
O4 C38 O5 Cd1 7.9(4) . . . 1_565 ?
O5 C38 O4 Cd1 -8.1(4) . . . 1_565 ?


_olex2_submission_special_instructions 'No special instructions were received'

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2183995'
loop_
_audit_author_name
_audit_author_address
'Chixiao Ma'
;Jiaxing Nanhu University
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_audit_creation_date             2021-09-16
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H30 N2 O5 Zn'
_chemical_formula_sum            'C39 H30 N2 O5 Zn'
_chemical_formula_weight         672.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1906(8)
_cell_length_b                   9.9930(8)
_cell_length_c                   17.5968(15)
_cell_angle_alpha                100.867(7)
_cell_angle_beta                 91.850(7)
_cell_angle_gamma                105.456(7)
_cell_volume                     1523.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.4410
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.2335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13116
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.477
_diffrn_reflns_theta_min         2.667
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0802
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             7113
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      0.827
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C33(H33), C36(H36), C39(H39)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 1.5643(6) 1.2727(5) 0.2045(3) 0.0558(17) Uani 1 1 d . . . . .
H1 H 1.6240 1.3307 0.1751 0.067 Uiso 1 1 calc R . . . .
C2 C 1.5984(6) 1.3004(6) 0.2831(3) 0.0590(18) Uani 1 1 d . . . . .
H2 H 1.6785 1.3776 0.3066 0.071 Uiso 1 1 calc R . . . .
C3 C 1.5142(6) 1.2143(5) 0.3272(3) 0.0540(17) Uani 1 1 d . . . . .
H3 H 1.5378 1.2319 0.3806 0.065 Uiso 1 1 calc R . . . .
C4 C 1.3935(6) 1.1007(5) 0.2918(3) 0.0379(13) Uani 1 1 d . . . . .
C5 C 1.3671(6) 1.0843(5) 0.2122(3) 0.0384(13) Uani 1 1 d . . . . .
H5 H 1.2854 1.0102 0.1872 0.046 Uiso 1 1 calc R . . . .
C6 C 1.2933(6) 1.0017(5) 0.3323(3) 0.0412(14) Uani 1 1 d . . . . .
C7 C 1.2647(6) 1.0418(5) 0.4085(3) 0.0506(16) Uani 1 1 d . . . . .
H7 H 1.3136 1.1327 0.4361 0.061 Uiso 1 1 calc R . . . .
C8 C 1.1647(7) 0.9494(5) 0.4444(3) 0.0570(17) Uani 1 1 d . . . . .
H8 H 1.1503 0.9786 0.4963 0.068 Uiso 1 1 calc R . . . .
C9 C 1.0851(6) 0.8145(5) 0.4055(3) 0.0442(14) Uani 1 1 d . . . . .
C10 C 1.1189(7) 0.7755(6) 0.3298(3) 0.0572(18) Uani 1 1 d . . . . .
H10 H 1.0695 0.6849 0.3020 0.069 Uiso 1 1 calc R . . . .
C11 C 1.2216(7) 0.8640(6) 0.2939(3) 0.0583(17) Uani 1 1 d . . . . .
H11 H 1.2434 0.8316 0.2436 0.070 Uiso 1 1 calc R . . . .
C12 C 0.9645(6) 0.7132(5) 0.4342(3) 0.0530(16) Uani 1 1 d . . . . .
H12 H 0.8927 0.6532 0.3955 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9385(6) 0.6910(5) 0.5049(3) 0.0448(15) Uani 1 1 d . . . . .
C14 C 1.0349(6) 0.7674(5) 0.5787(3) 0.0536(16) Uani 1 1 d . . . . .
H14A H 1.0059 0.8529 0.5991 0.064 Uiso 1 1 calc R . . . .
H14B H 1.1400 0.7956 0.5674 0.064 Uiso 1 1 calc R . . . .
C15 C 1.0199(6) 0.6771(5) 0.6397(3) 0.0530(16) Uani 1 1 d . . . . .
H15A H 1.0596 0.5970 0.6218 0.064 Uiso 1 1 calc R . . . .
H15B H 1.0795 0.7328 0.6872 0.064 Uiso 1 1 calc R . . . .
C16 C 0.8563(6) 0.6235(5) 0.6563(3) 0.0500(16) Uani 1 1 d . . . . .
H16A H 0.8509 0.5647 0.6947 0.060 Uiso 1 1 calc R . . . .
H16B H 0.8196 0.7037 0.6781 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7557(6) 0.5393(5) 0.5853(3) 0.0411(14) Uani 1 1 d . . . . .
C18 C 0.7998(7) 0.5739(6) 0.5085(3) 0.0505(15) Uani 1 1 d . . . . .
C19 C 0.6328(6) 0.4298(5) 0.5810(3) 0.0504(16) Uani 1 1 d . . . . .
H19 H 0.5884 0.3900 0.5308 0.060 Uiso 1 1 calc R . . . .
C20 C 0.5556(7) 0.3613(6) 0.6397(3) 0.0495(16) Uani 1 1 d . . . . .
C21 C 0.5629(6) 0.4210(5) 0.7187(3) 0.0456(15) Uani 1 1 d . . . . .
H21 H 0.6241 0.5128 0.7375 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4825(6) 0.3478(5) 0.7690(3) 0.0438(15) Uani 1 1 d . . . . .
H22 H 0.4906 0.3907 0.8213 0.053 Uiso 1 1 calc R . . . .
C23 C 0.3894(6) 0.2115(5) 0.7443(3) 0.0368(13) Uani 1 1 d . . . . .
C24 C 0.3820(6) 0.1510(6) 0.6668(3) 0.0571(17) Uani 1 1 d . . . . .
H24 H 0.3222 0.0585 0.6486 0.068 Uiso 1 1 calc R . . . .
C25 C 0.4615(7) 0.2250(6) 0.6155(3) 0.0603(18) Uani 1 1 d . . . . .
H25 H 0.4516 0.1821 0.5632 0.072 Uiso 1 1 calc R . . . .
C26 C 0.3603(6) 0.1517(5) 0.8736(3) 0.0359(13) Uani 1 1 d . . . . .
H26 H 0.4565 0.2134 0.8886 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3022(6) 0.1321(5) 0.7979(3) 0.0381(13) Uani 1 1 d . . . . .
C28 C 0.1585(6) 0.0395(5) 0.7776(3) 0.0465(15) Uani 1 1 d . . . . .
H28 H 0.1136 0.0236 0.7274 0.056 Uiso 1 1 calc R . . . .
C29 C 0.0824(6) -0.0285(5) 0.8312(3) 0.0480(15) Uani 1 1 d . . . . .
H29 H -0.0131 -0.0923 0.8177 0.058 Uiso 1 1 calc R . . . .
C30 C 0.1495(6) -0.0009(5) 0.9047(3) 0.0443(14) Uani 1 1 d . . . . .
H30 H 0.0968 -0.0460 0.9413 0.053 Uiso 1 1 calc R . . . .
C31 C 0.3022(5) -0.1735(5) 1.0263(3) 0.0276(11) Uani 1 1 d . . . . .
C32 C 0.2178(5) -0.3031(4) 1.0543(3) 0.0258(11) Uani 1 1 d . . . . .
C33 C 0.0834(6) -0.3052(5) 1.0871(3) 0.0345(13) Uani 1 1 d . . . . .
H33 H 0.0458 -0.2268 1.0904 0.041 Uiso 1 1 calc R . . . .
C34 C 0.0020(6) -0.4218(5) 1.1156(3) 0.0366(13) Uani 1 1 d . . . . .
C35 C -0.1456(6) -0.4243(5) 1.1495(3) 0.0615(18) Uani 1 1 d . . . . .
H35A H -0.1485 -0.3289 1.1697 0.092 Uiso 1 1 calc GR . . . .
H35B H -0.1558 -0.4760 1.1907 0.092 Uiso 1 1 calc GR . . . .
H35C H -0.2274 -0.4695 1.1099 0.092 Uiso 1 1 calc GR . . . .
C36 C 0.0616(5) -0.5360(5) 1.1097(3) 0.0353(13) Uani 1 1 d . . . . .
H36 H 0.0094 -0.6151 1.1282 0.042 Uiso 1 1 calc R . . . .
C37 C 0.1956(5) -0.5364(4) 1.0773(3) 0.0311(12) Uani 1 1 d . . . . .
C38 C 0.2568(6) -0.6627(5) 1.0718(3) 0.0366(13) Uani 1 1 d . . . . .
C39 C 0.2737(5) -0.4203(4) 1.0485(3) 0.0302(12) Uani 1 1 d . . . . .
H39 H 0.3631 -0.4210 1.0253 0.036 Uiso 1 1 calc R . . . .
N1 N 1.4491(5) 1.1659(4) 0.1687(2) 0.0353(11) Uani 1 1 d . . . . .
N2 N 0.2864(5) 0.0872(4) 0.9265(2) 0.0329(10) Uani 1 1 d . . . . .
O1 O 0.7232(5) 0.5067(4) 0.4489(2) 0.0890(16) Uani 1 1 d . . . . .
O2 O 0.2706(4) -0.0619(3) 1.05341(18) 0.0387(9) Uani 1 1 d . . . . .
O3 O 0.3979(4) -0.1860(3) 0.9794(2) 0.0430(9) Uani 1 1 d . . . . .
O4 O 0.3897(4) -0.6503(3) 1.0540(2) 0.0437(10) Uani 1 1 d . . . . .
O5 O 0.1741(4) -0.7759(3) 1.0842(2) 0.0486(11) Uani 1 1 d . . . . .
Zn1 Zn 0.38146(7) 0.13733(5) 1.04587(3) 0.03359(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.368(7) . ?
C1 N1 1.326(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C4 C5 1.385(6) . ?
C4 C6 1.469(7) . ?
C5 H5 0.9300 . ?
C5 N1 1.327(6) . ?
C6 C7 1.380(7) . ?
C6 C11 1.386(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(6) . ?
C9 C10 1.385(7) . ?
C9 C12 1.463(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.323(7) . ?
C13 C14 1.498(6) . ?
C13 C18 1.495(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.515(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.514(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(6) . ?
C17 C18 1.498(7) . ?
C17 C19 1.335(6) . ?
C18 O1 1.217(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.447(7) . ?
C20 C21 1.398(7) . ?
C20 C25 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(6) . ?
C23 C24 1.375(7) . ?
C23 C27 1.468(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.377(6) . ?
C26 N2 1.334(6) . ?
C27 C28 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.361(6) . ?
C30 H30 0.9300 . ?
C30 N2 1.325(6) . ?
C31 C32 1.502(6) . ?
C31 O2 1.240(5) . ?
C31 O3 1.239(5) . ?
C32 C33 1.377(6) . ?
C32 C39 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.396(6) . ?
C34 C35 1.496(7) . ?
C34 C36 1.380(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.375(6) . ?
C37 C38 1.501(6) . ?
C37 C39 1.386(6) . ?
C38 O4 1.251(6) . ?
C38 O5 1.245(5) . ?
C38 Zn1 2.535(5) 1_545 ?
C39 H39 0.9300 . ?
N1 Zn1 2.174(4) 1_664 ?
N2 Zn1 2.162(4) . ?
O2 Zn1 2.012(3) . ?
O3 Zn1 2.040(3) 2_657 ?
O4 Zn1 2.081(3) 1_545 ?
O5 Zn1 2.363(4) 1_545 ?
Zn1 C38 2.535(5) 1_565 ?
Zn1 N1 2.174(4) 1_446 ?
Zn1 O3 2.040(3) 2_657 ?
Zn1 O4 2.081(3) 1_565 ?
Zn1 O5 2.363(4) 1_565 ?

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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C6 125.1(5) . . ?
C5 C4 C3 115.7(5) . . ?
C5 C4 C6 119.2(5) . . ?
C4 C5 H5 117.4 . . ?
N1 C5 C4 125.2(5) . . ?
N1 C5 H5 117.4 . . ?
C7 C6 C4 121.9(5) . . ?
C7 C6 C11 117.7(5) . . ?
C11 C6 C4 120.4(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 115.8(5) . . ?
C8 C9 C12 127.0(6) . . ?
C10 C9 C12 117.1(5) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C9 C12 H12 114.0 . . ?
C13 C12 C9 132.0(5) . . ?
C13 C12 H12 114.0 . . ?
C12 C13 C14 126.7(5) . . ?
C12 C13 C18 114.5(5) . . ?
C18 C13 C14 118.7(5) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.4(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.3(4) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.7(5) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 C18 117.7(5) . . ?
C19 C17 C16 127.6(5) . . ?
C19 C17 C18 114.7(5) . . ?
C13 C18 C17 120.0(5) . . ?
O1 C18 C13 119.8(5) . . ?
O1 C18 C17 120.1(5) . . ?
C17 C19 H19 113.8 . . ?
C17 C19 C20 132.3(5) . . ?
C20 C19 H19 113.8 . . ?
C21 C20 C19 126.3(5) . . ?
C25 C20 C19 117.4(5) . . ?
C25 C20 C21 116.3(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(5) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C27 122.0(5) . . ?
C24 C23 C22 117.4(5) . . ?
C24 C23 C27 120.6(5) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C27 C26 H26 118.1 . . ?
N2 C26 H26 118.1 . . ?
N2 C26 C27 123.7(5) . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 C28 116.6(5) . . ?
C28 C27 C23 123.4(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 118.5 . . ?
N2 C30 C29 123.1(5) . . ?
N2 C30 H30 118.5 . . ?
O2 C31 C32 116.2(4) . . ?
O3 C31 C32 118.0(4) . . ?
O3 C31 O2 125.7(4) . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 C39 119.4(4) . . ?
C39 C32 C31 121.1(4) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 121.3(4) . . ?
C36 C34 C33 117.4(5) . . ?
C36 C34 C35 121.3(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36 119.0 . . ?
C37 C36 C34 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 120.5(4) . . ?
C36 C37 C39 119.8(4) . . ?
C39 C37 C38 119.8(5) . . ?
C37 C38 Zn1 171.3(4) . 1_545 ?
O4 C38 C37 118.3(4) . . ?
O4 C38 Zn1 54.8(2) . 1_545 ?
O5 C38 C37 119.4(5) . . ?
O5 C38 O4 122.3(5) . . ?
O5 C38 Zn1 67.7(3) . 1_545 ?
C32 C39 H39 120.2 . . ?
C37 C39 C32 119.7(5) . . ?
C37 C39 H39 120.2 . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Zn1 121.6(3) . 1_664 ?
C5 N1 Zn1 120.7(3) . 1_664 ?
C26 N2 Zn1 120.6(3) . . ?
C30 N2 C26 117.8(4) . . ?
C30 N2 Zn1 121.4(4) . . ?
C31 O2 Zn1 128.2(3) . . ?
C31 O3 Zn1 149.3(4) . 2_657 ?
C38 O4 Zn1 95.8(3) . 1_545 ?
C38 O5 Zn1 83.1(3) . 1_545 ?
N1 Zn1 C38 91.73(15) 1_446 1_565 ?
N1 Zn1 O5 87.17(14) 1_446 1_565 ?
N2 Zn1 C38 88.72(15) . 1_565 ?
N2 Zn1 N1 172.02(16) . 1_446 ?
N2 Zn1 O5 89.35(14) . 1_565 ?
O2 Zn1 C38 121.62(16) . 1_565 ?
O2 Zn1 N1 85.20(13) . 1_446 ?
O2 Zn1 N2 87.77(13) . . ?
O2 Zn1 O3 120.60(13) . 2_657 ?
O2 Zn1 O4 151.03(14) . 1_565 ?
O2 Zn1 O5 92.51(12) . 1_565 ?
O3 Zn1 C38 117.74(15) 2_657 1_565 ?
O3 Zn1 N1 91.34(15) 2_657 1_446 ?
O3 Zn1 N2 95.51(15) 2_657 . ?
O3 Zn1 O4 88.34(13) 2_657 1_565 ?
O3 Zn1 O5 146.63(12) 2_657 1_565 ?
O4 Zn1 C38 29.41(14) 1_565 1_565 ?
O4 Zn1 N1 93.53(14) 1_565 1_446 ?
O4 Zn1 N2 90.78(13) 1_565 . ?
O4 Zn1 O5 58.53(12) 1_565 1_565 ?
O5 Zn1 C38 29.18(13) 1_565 1_565 ?

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
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C1 N1 C5 -0.7(9) . . . . ?
C2 C1 N1 Zn1 173.2(4) . . . 1_664 ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C6 -179.2(6) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C6 C7 28.6(9) . . . . ?
C3 C4 C6 C11 -152.6(6) . . . . ?
C4 C5 N1 C1 -0.9(8) . . . . ?
C4 C5 N1 Zn1 -174.8(4) . . . 1_664 ?
C4 C6 C7 C8 176.9(5) . . . . ?
C4 C6 C11 C10 -174.7(5) . . . . ?
C5 C4 C6 C7 -150.0(5) . . . . ?
C5 C4 C6 C11 28.8(8) . . . . ?
C6 C4 C5 N1 -179.8(5) . . . . ?
C6 C7 C8 C9 -2.1(9) . . . . ?
C7 C6 C11 C10 4.1(9) . . . . ?
C7 C8 C9 C10 3.6(9) . . . . ?
C7 C8 C9 C12 -172.7(5) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C8 C9 C12 C13 -30.7(11) . . . . ?
C9 C10 C11 C6 -2.5(10) . . . . ?
C9 C12 C13 C14 -1.5(11) . . . . ?
C9 C12 C13 C18 -179.7(6) . . . . ?
C10 C9 C12 C13 153.0(7) . . . . ?
C11 C6 C7 C8 -1.9(8) . . . . ?
C12 C9 C10 C11 175.3(5) . . . . ?
C12 C13 C14 C15 -152.5(6) . . . . ?
C12 C13 C18 C17 -179.0(5) . . . . ?
C12 C13 C18 O1 1.3(9) . . . . ?
C13 C14 C15 C16 -55.7(6) . . . . ?
C14 C13 C18 C17 2.7(8) . . . . ?
C14 C13 C18 O1 -177.1(6) . . . . ?
C14 C15 C16 C17 57.6(6) . . . . ?
C15 C16 C17 C18 -28.7(7) . . . . ?
C15 C16 C17 C19 147.5(6) . . . . ?
C16 C17 C18 C13 -1.1(8) . . . . ?
C16 C17 C18 O1 178.6(5) . . . . ?
C16 C17 C19 C20 2.2(11) . . . . ?
C17 C19 C20 C21 22.1(11) . . . . ?
C17 C19 C20 C25 -160.0(6) . . . . ?
C18 C13 C14 C15 25.6(7) . . . . ?
C18 C17 C19 C20 178.5(6) . . . . ?
C19 C17 C18 C13 -177.8(5) . . . . ?
C19 C17 C18 O1 1.9(9) . . . . ?
C19 C20 C21 C22 178.5(6) . . . . ?
C19 C20 C25 C24 -179.5(6) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C20 C25 C24 -1.4(9) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C21 C22 C23 C27 -179.8(5) . . . . ?
C22 C23 C24 C25 -1.6(9) . . . . ?
C22 C23 C27 C26 -33.3(8) . . . . ?
C22 C23 C27 C28 144.3(5) . . . . ?
C23 C24 C25 C20 1.9(10) . . . . ?
C23 C27 C28 C29 -178.5(5) . . . . ?
C24 C23 C27 C26 146.0(5) . . . . ?
C24 C23 C27 C28 -36.4(8) . . . . ?
C25 C20 C21 C22 0.6(9) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C27 C23 C24 C25 179.0(5) . . . . ?
C27 C26 N2 C30 0.2(7) . . . . ?
C27 C26 N2 Zn1 -175.5(4) . . . . ?
C27 C28 C29 C30 1.4(9) . . . . ?
C28 C29 C30 N2 -1.2(8) . . . . ?
C29 C30 N2 C26 0.4(8) . . . . ?
C29 C30 N2 Zn1 176.0(4) . . . . ?
C31 C32 C33 C34 -178.6(4) . . . . ?
C31 C32 C39 C37 177.8(4) . . . . ?
C32 C31 O2 Zn1 168.1(3) . . . . ?
C32 C31 O3 Zn1 -115.0(6) . . . 2_657 ?
C32 C33 C34 C35 -178.6(5) . . . . ?
C32 C33 C34 C36 0.0(7) . . . . ?
C33 C32 C39 C37 -1.6(7) . . . . ?
C33 C34 C36 C37 0.1(8) . . . . ?
C34 C36 C37 C38 -179.9(4) . . . . ?
C34 C36 C37 C39 -0.9(8) . . . . ?
C35 C34 C36 C37 178.7(5) . . . . ?
C36 C37 C38 O4 -168.5(5) . . . . ?
C36 C37 C38 O5 12.3(7) . . . . ?
C36 C37 C39 C32 1.7(7) . . . . ?
C37 C38 O4 Zn1 -173.9(4) . . . 1_545 ?
C37 C38 O5 Zn1 174.6(4) . . . 1_545 ?
C38 C37 C39 C32 -179.3(4) . . . . ?
C39 C32 C33 C34 0.8(7) . . . . ?
C39 C37 C38 O4 12.5(7) . . . . ?
C39 C37 C38 O5 -166.7(4) . . . . ?
N1 C1 C2 C3 1.6(10) . . . . ?
N2 C26 C27 C23 177.8(5) . . . . ?
N2 C26 C27 C28 0.0(8) . . . . ?
O2 C31 C32 C33 19.9(6) . . . . ?
O2 C31 C32 C39 -159.5(4) . . . . ?
O2 C31 O3 Zn1 64.0(8) . . . 2_657 ?
O3 C31 C32 C33 -161.0(4) . . . . ?
O3 C31 C32 C39 19.6(7) . . . . ?
O3 C31 O2 Zn1 -10.8(7) . . . . ?
O4 C38 O5 Zn1 -4.7(5) . . . 1_545 ?
O5 C38 O4 Zn1 5.3(6) . . . 1_545 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
