# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_H3L
_database_code_depnum_ccdc_archive 'CCDC 1911149'
loop_
_audit_author_name
_audit_author_address
'Xiangjun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N2 O4'
_chemical_formula_sum            'C19 H16 N2 O4'
_chemical_formula_weight         336.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.25880(10)
_cell_length_b                   19.4126(4)
_cell_length_c                   12.9577(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.056(2)
_cell_angle_gamma                90
_cell_volume                     1558.82(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      72.6240
_cell_measurement_theta_min      4.1130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5764
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.162
_diffrn_reflns_theta_min         4.130
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  29.00   1.00    1.00    --  -41.49  57.00 -60.00   85
  2  ω    -64.00  23.00   1.00    1.00    --  -41.49  37.00-150.00   87
  3  ω     32.00  62.00   1.00    1.00    --   41.49  57.00  90.00   30
  4  ω     86.00 156.00   1.00    1.03    --  107.19  45.00  90.00   70
  5  ω     46.00  90.00   1.00    1.03    --  107.19 -94.00 120.00   44
  6  ω     75.00 130.00   1.00    1.03    --  107.19  77.00 -60.00   55
  7  ω    150.00 177.00   1.00    1.03    --  107.19 125.00  30.00   27
  8  ω     35.00 121.00   1.00    1.03    --  107.19 -61.00-180.00   86
  9  ω    134.00 171.00   1.00    1.03    --  107.19  77.00 -60.00   37
 10  ω     83.00 113.00   1.00    1.03    --  107.19  45.00  60.00   30
 11  ω    101.00 131.00   1.00    1.03    --  107.19 125.00  30.00   30
 12  ω    105.00 145.00   1.00    1.03    --  107.19 125.00 -90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057212000
_diffrn_orient_matrix_UB_12      0.0222919000
_diffrn_orient_matrix_UB_13      0.1145169000
_diffrn_orient_matrix_UB_21      0.1067382000
_diffrn_orient_matrix_UB_22      0.0685709000
_diffrn_orient_matrix_UB_23      -0.0240330000
_diffrn_orient_matrix_UB_31      -0.2242785000
_diffrn_orient_matrix_UB_32      0.0332104000
_diffrn_orient_matrix_UB_33      -0.0270231000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2719
_reflns_number_total             3028
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.268
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.066
_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)+(0.0494P)²+0.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C9(H9), C2(H2A), C4(H4), C5(H5), C12(H12), C16(H16), C7(H7), C6(H6),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_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
O2 O -0.00866(15) 0.64242(5) 0.18086(7) 0.0183(2) Uani 1 1 d . . . . .
H2 H 0.1045 0.6628 0.2005 0.027 Uiso 1 1 calc GR . . . .
O4 O -0.36466(15) 0.57242(5) 0.14255(7) 0.0200(2) Uani 1 1 d . . . . .
O3 O 0.55072(15) 0.74896(5) 0.18477(7) 0.0215(2) Uani 1 1 d . . . . .
O1 O 0.79835(15) 0.75778(5) 0.50252(7) 0.0203(2) Uani 1 1 d . . . . .
H1 H 0.8727 0.7585 0.5599 0.030 Uiso 1 1 calc GR . . . .
N1 N 0.50437(17) 0.71939(6) 0.34941(8) 0.0168(2) Uani 1 1 d . . . . .
H1A H 0.5540 0.7213 0.4147 0.020 Uiso 1 1 calc R . . . .
N2 N 0.31471(17) 0.68563(6) 0.31730(9) 0.0167(2) Uani 1 1 d . . . . .
C14 C -0.0828(2) 0.61329(7) 0.26362(10) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.6139(2) 0.74980(7) 0.27907(10) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.9084(2) 0.78832(7) 0.43071(10) 0.0158(3) Uani 1 1 d . . . . .
C3 C 1.2095(2) 0.85610(7) 0.38791(10) 0.0157(3) Uani 1 1 d . . . . .
C10 C 0.8201(2) 0.78497(7) 0.32262(10) 0.0154(3) Uani 1 1 d . . . . .
C8 C 1.1243(2) 0.85332(7) 0.28015(10) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.9306(2) 0.81637(7) 0.25123(10) 0.0170(3) Uani 1 1 d . . . . .
H9 H 0.8757 0.8132 0.1809 0.020 Uiso 1 1 calc R . . . .
C15 C -0.2762(2) 0.57525(7) 0.24463(10) 0.0167(3) Uani 1 1 d . . . . .
C2 C 1.0997(2) 0.82201(7) 0.46100(10) 0.0167(3) Uani 1 1 d . . . . .
H2A H 1.1580 0.8224 0.5311 0.020 Uiso 1 1 calc R . . . .
C13 C 0.0229(2) 0.61956(7) 0.36607(10) 0.0175(3) Uani 1 1 d . . . . .
C4 C 1.4012(2) 0.89479(7) 0.41885(11) 0.0184(3) Uani 1 1 d . . . . .
H4 H 1.4601 0.8966 0.4888 0.022 Uiso 1 1 calc R . . . .
C5 C 1.4988(2) 0.92926(7) 0.34638(11) 0.0199(3) Uani 1 1 d . . . . .
H5 H 1.6224 0.9550 0.3677 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2235(2) 0.65763(7) 0.38972(10) 0.0184(3) Uani 1 1 d . . . . .
H12 H 0.2873 0.6618 0.4587 0.022 Uiso 1 1 calc R . . . .
C16 C -0.3603(2) 0.54414(7) 0.32623(11) 0.0198(3) Uani 1 1 d . . . . .
H16 H -0.4871 0.5187 0.3132 0.024 Uiso 1 1 calc R . . . .
C7 C 1.2324(2) 0.88845(7) 0.20689(10) 0.0199(3) Uani 1 1 d . . . . .
H7 H 1.1794 0.8858 0.1363 0.024 Uiso 1 1 calc R . . . .
C6 C 1.4142(2) 0.92625(7) 0.23894(11) 0.0217(3) Uani 1 1 d . . . . .
H6 H 1.4823 0.9500 0.1904 0.026 Uiso 1 1 calc R . . . .
C17 C -0.2547(2) 0.55095(7) 0.42819(11) 0.0232(3) Uani 1 1 d . . . . .
H17 H -0.3119 0.5301 0.4829 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0666(2) 0.58834(8) 0.44799(11) 0.0222(3) Uani 1 1 d . . . . .
H18 H 0.0018 0.5930 0.5161 0.027 Uiso 1 1 calc R . . . .
C19 C -0.5706(2) 0.53998(8) 0.11971(12) 0.0238(3) Uani 1 1 d . . . . .
H19A H -0.6241 0.5456 0.0471 0.036 Uiso 1 1 calc GR . . . .
H19B H -0.6695 0.5607 0.1608 0.036 Uiso 1 1 calc GR . . . .
H19C H -0.5568 0.4918 0.1359 0.036 Uiso 1 1 calc GR . . . .


_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
O2 H2 0.8200 . ?
O2 C14 1.3509(16) . ?
O4 C15 1.3616(16) . ?
O4 C19 1.4281(16) . ?
O3 C11 1.2306(16) . ?
O1 H1 0.8200 . ?
O1 C1 1.3679(16) . ?
N1 H1A 0.8600 . ?
N1 N2 1.3687(15) . ?
N1 C11 1.3506(17) . ?
N2 C12 1.2853(18) . ?
C14 C15 1.4096(19) . ?
C14 C13 1.4031(19) . ?
C11 C10 1.4985(18) . ?
C1 C10 1.4332(17) . ?
C1 C2 1.3725(19) . ?
C3 C8 1.4242(18) . ?
C3 C2 1.4105(18) . ?
C3 C4 1.4248(18) . ?
C10 C9 1.3731(18) . ?
C8 C9 1.4133(19) . ?
C8 C7 1.4157(18) . ?
C9 H9 0.9300 . ?
C15 C16 1.3841(19) . ?
C2 H2A 0.9300 . ?
C13 C12 1.4522(19) . ?
C13 C18 1.4052(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.3652(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(2) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.398(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(2) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(2) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
C14 O2 H2 109.5 . . ?
C15 O4 C19 116.85(11) . . ?
C1 O1 H1 109.5 . . ?
N2 N1 H1A 119.8 . . ?
C11 N1 H1A 119.8 . . ?
C11 N1 N2 120.31(11) . . ?
C12 N2 N1 115.82(11) . . ?
O2 C14 C15 117.57(11) . . ?
O2 C14 C13 123.08(12) . . ?
C13 C14 C15 119.35(12) . . ?
O3 C11 N1 122.78(12) . . ?
O3 C11 C10 121.33(12) . . ?
N1 C11 C10 115.90(11) . . ?
O1 C1 C10 118.89(11) . . ?
O1 C1 C2 120.94(11) . . ?
C2 C1 C10 120.17(12) . . ?
C8 C3 C4 118.72(12) . . ?
C2 C3 C8 119.34(12) . . ?
C2 C3 C4 121.93(12) . . ?
C1 C10 C11 125.62(12) . . ?
C9 C10 C11 115.92(11) . . ?
C9 C10 C1 118.46(12) . . ?
C9 C8 C3 117.93(12) . . ?
C9 C8 C7 122.65(12) . . ?
C7 C8 C3 119.40(12) . . ?
C10 C9 C8 122.77(12) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
O4 C15 C14 114.40(12) . . ?
O4 C15 C16 125.31(12) . . ?
C16 C15 C14 120.28(12) . . ?
C1 C2 C3 121.28(12) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C14 C13 C12 121.53(12) . . ?
C14 C13 C18 119.49(13) . . ?
C18 C13 C12 118.98(12) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.35(12) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.87(13) . . ?
C6 C5 H5 119.6 . . ?
N2 C12 C13 121.37(12) . . ?
N2 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.04(13) . . ?
C17 C16 H16 120.0 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.66(12) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.97(13) . . ?
C7 C6 H6 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.31(13) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.52(13) . . ?
C17 C18 H18 119.7 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C14 C15 O4 0.39(17) . . . . ?
O2 C14 C15 C16 179.96(11) . . . . ?
O2 C14 C13 C12 -0.8(2) . . . . ?
O2 C14 C13 C18 179.20(12) . . . . ?
O4 C15 C16 C17 -179.81(12) . . . . ?
O3 C11 C10 C1 -179.40(12) . . . . ?
O3 C11 C10 C9 0.69(18) . . . . ?
O1 C1 C10 C11 -0.5(2) . . . . ?
O1 C1 C10 C9 179.37(11) . . . . ?
O1 C1 C2 C3 -177.30(12) . . . . ?
N1 N2 C12 C13 -179.25(11) . . . . ?
N1 C11 C10 C1 0.42(19) . . . . ?
N1 C11 C10 C9 -179.50(11) . . . . ?
N2 N1 C11 O3 0.14(19) . . . . ?
N2 N1 C11 C10 -179.68(10) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C14 C13 C12 N2 -1.7(2) . . . . ?
C14 C13 C18 C17 1.0(2) . . . . ?
C11 N1 N2 C12 179.19(12) . . . . ?
C11 C10 C9 C8 178.16(11) . . . . ?
C1 C10 C9 C8 -1.8(2) . . . . ?
C3 C8 C9 C10 1.73(19) . . . . ?
C3 C8 C7 C6 -1.6(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C10 C1 C2 C3 2.4(2) . . . . ?
C8 C3 C2 C1 -2.37(19) . . . . ?
C8 C3 C4 C5 0.95(19) . . . . ?
C8 C7 C6 C5 1.4(2) . . . . ?
C9 C8 C7 C6 176.94(13) . . . . ?
C15 C14 C13 C12 179.43(12) . . . . ?
C15 C14 C13 C18 -0.53(19) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C2 C1 C10 C11 179.78(12) . . . . ?
C2 C1 C10 C9 -0.31(19) . . . . ?
C2 C3 C8 C9 0.34(18) . . . . ?
C2 C3 C8 C7 178.98(12) . . . . ?
C2 C3 C4 C5 -177.55(12) . . . . ?
C13 C14 C15 O4 -179.87(11) . . . . ?
C13 C14 C15 C16 -0.30(19) . . . . ?
C4 C3 C8 C9 -178.19(12) . . . . ?
C4 C3 C8 C7 0.44(19) . . . . ?
C4 C3 C2 C1 176.12(12) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C12 C13 C18 C17 -178.97(13) . . . . ?
C16 C17 C18 C13 -0.6(2) . . . . ?
C7 C8 C9 C10 -176.86(12) . . . . ?
C18 C13 C12 N2 178.22(12) . . . . ?
C19 O4 C15 C14 -174.44(11) . . . . ?
C19 O4 C15 C16 6.02(19) . . . . ?

_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 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.609

####################################################################### 
# 
# 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 1911153'
loop_
_audit_author_name
_audit_author_address
'Xiangjun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Cd2 N8 O8'
_chemical_formula_sum            'C58 H48 Cd2 N8 O8'
_chemical_formula_weight         1209.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cd C N O H'
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'
Cd Cd 0.1185 4.6533 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5367(3)
_cell_length_b                   18.9744(5)
_cell_length_c                   12.6319(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.946(3)
_cell_angle_gamma                90
_cell_volume                     2522.13(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.1480
_cell_measurement_theta_min      4.1740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84708
_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            'clear light yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.030
_diffrn_reflns_theta_min         4.208
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  40.00   1.00    1.00    --  -39.74  19.00 -60.00  103
  2  ω    -64.00  23.00   1.00    1.00    --  -39.74  37.00-150.00   87
  3  ω     60.00  86.00   1.00    1.00    --   39.74 178.00 150.00   26
  4  ω     46.00  73.00   1.00    2.43    --  104.69 -61.00  90.00   27
  5  ω     80.00 177.00   1.00    2.43    --  104.69  61.00 150.00   97
  6  ω     95.00 141.00   1.00    2.43    --  104.69 125.00  30.00   46
  7  ω     96.00 123.00   1.00    2.43    --  104.69 125.00  90.00   27
  8  ω     89.00 130.00   1.00    2.43    --  104.69 -45.00   0.00   41
  9  ω     36.00  68.00   1.00    2.43    --  104.69 -45.00   0.00   32
 10  ω     78.00 130.00   1.00    2.43    --  104.69 -61.00  90.00   52
 11  ω    135.00 172.00   1.00    2.43    --  104.69 125.00  90.00   37
 12  ω     94.00 164.00   1.00    2.43    --  104.69 125.00   0.00   70
 13  ω     69.00 137.00   1.00    2.43    --  104.69 -77.00 -30.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052743000
_diffrn_orient_matrix_UB_12      0.0258747000
_diffrn_orient_matrix_UB_13      0.1157438000
_diffrn_orient_matrix_UB_21      -0.1267240000
_diffrn_orient_matrix_UB_22      0.0393413000
_diffrn_orient_matrix_UB_23      -0.0212394000
_diffrn_orient_matrix_UB_31      -0.0731020000
_diffrn_orient_matrix_UB_32      -0.0661364000
_diffrn_orient_matrix_UB_33      0.0326922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4372
_reflns_number_total             4846
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.063
_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)+(0.0340P)²+1.6953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0758
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C2(H2), C28(H28), C16(H16), C17(H17), C20(H20), C21(H21), C5(H5),
 C24(H24), C23(H23), C9(H9), C4(H4), C18(H18), C12(H12), C25(H25), C22(H22),
 C26(H26), C7(H7), C6(H6), C27(H27)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Cd1 Cd 0.39970(2) 0.52984(2) 0.60589(2) 0.01968(7) Uani 1 1 d . . . . .
O2 O 0.59797(17) 0.54811(10) 0.53751(14) 0.0211(4) Uani 1 1 d . . . . .
O3 O 0.26295(19) 0.56550(11) 0.73412(16) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.79597(18) 0.54284(11) 0.41806(16) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.3558(2) 0.73927(11) 0.92500(17) 0.0297(4) Uani 1 1 d . . . . .
H1 H 0.4014 0.7172 0.8860 0.045 Uiso 1 1 calc GR . . . .
N4 N 0.2906(2) 0.60818(12) 0.48571(19) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.4550(2) 0.43148(12) 0.71702(18) 0.0237(5) Uani 1 1 d . . . . .
N2 N 0.4996(2) 0.60948(12) 0.72814(18) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.4243(2) 0.63591(12) 0.80762(18) 0.0244(5) Uani 1 1 d . . . . .
C1 C 0.2491(3) 0.70191(14) 0.9401(2) 0.0242(5) Uani 1 1 d . . . . .
C29 C 0.2653(3) 0.59348(15) 0.3825(2) 0.0255(6) Uani 1 1 d . . . . .
H29 H 0.2956 0.5514 0.3557 0.031 Uiso 1 1 calc R . . . .
C15 C 0.8159(3) 0.57154(14) 0.5173(2) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.3065(3) 0.61047(14) 0.8004(2) 0.0227(5) Uani 1 1 d . . . . .
C14 C 0.7062(2) 0.57489(14) 0.5772(2) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.2209(3) 0.63855(14) 0.8817(2) 0.0230(5) Uani 1 1 d . . . . .
C2 C 0.1658(3) 0.72602(15) 1.0121(2) 0.0271(6) Uani 1 1 d . . . . .
H2 H 0.1838 0.7677 1.0485 0.032 Uiso 1 1 calc R . . . .
C28 C 0.1965(3) 0.63786(16) 0.3144(2) 0.0301(6) Uani 1 1 d . . . . .
H28 H 0.1811 0.6260 0.2435 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0533(3) 0.68878(16) 1.0320(2) 0.0275(6) Uani 1 1 d . . . . .
C8 C 0.0259(3) 0.62464(16) 0.9756(2) 0.0269(6) Uani 1 1 d . . . . .
C19 C 0.8865(3) 0.55944(17) 0.3413(2) 0.0308(6) Uani 1 1 d . . . . .
H19A H 0.9645 0.5349 0.3585 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.9021 0.6093 0.3417 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.8538 0.5453 0.2723 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.9341(3) 0.59474(15) 0.5561(2) 0.0263(6) Uani 1 1 d . . . . .
H16 H 1.0042 0.5909 0.5147 0.032 Uiso 1 1 calc R . . . .
C17 C 0.9474(3) 0.62382(16) 0.6571(2) 0.0300(6) Uani 1 1 d . . . . .
H17 H 1.0267 0.6388 0.6841 0.036 Uiso 1 1 calc R . . . .
C20 C 0.4431(3) 0.36555(15) 0.6794(2) 0.0281(6) Uani 1 1 d . . . . .
H20 H 0.4112 0.3591 0.6100 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4763(3) 0.30671(16) 0.7393(2) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.4667 0.2618 0.7105 0.036 Uiso 1 1 calc R . . . .
C5 C -0.1398(3) 0.67324(19) 1.1252(3) 0.0375(7) Uani 1 1 d . . . . .
H5 H -0.1949 0.6887 1.1755 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4993(3) 0.43972(16) 0.8178(2) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.5067 0.4851 0.8452 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5343(3) 0.38336(17) 0.8827(2) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.5645 0.3909 0.9522 0.039 Uiso 1 1 calc R . . . .
C9 C 0.1121(3) 0.60193(15) 0.9001(2) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.0942 0.5609 0.8618 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0335(3) 0.71177(17) 1.1065(2) 0.0324(7) Uani 1 1 d . . . . .
H4 H -0.0182 0.7536 1.1433 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7217(3) 0.60693(14) 0.6786(2) 0.0226(5) Uani 1 1 d . . . . .
C18 C 0.8429(3) 0.63027(16) 0.7165(2) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.8521 0.6505 0.7835 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6195(3) 0.62119(14) 0.7474(2) 0.0230(5) Uani 1 1 d . . . . .
H12 H 0.6424 0.6410 0.8129 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2462(3) 0.66898(15) 0.5221(2) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.2620 0.6800 0.5933 0.035 Uiso 1 1 calc R . . . .
C22 C 0.5237(3) 0.31550(16) 0.8422(2) 0.0310(6) Uani 1 1 d . . . . .
H22 H 0.5481 0.2768 0.8836 0.037 Uiso 1 1 calc R . . . .
C26 C 0.1775(3) 0.71644(16) 0.4585(3) 0.0349(7) Uani 1 1 d . . . . .
H26 H 0.1496 0.7588 0.4863 0.042 Uiso 1 1 calc R . . . .
C7 C -0.0862(3) 0.58673(17) 0.9959(2) 0.0322(6) Uani 1 1 d . . . . .
H7 H -0.1049 0.5453 0.9589 0.039 Uiso 1 1 calc R . . . .
C6 C -0.1669(3) 0.61036(18) 1.0692(3) 0.0369(7) Uani 1 1 d . . . . .
H6 H -0.2399 0.5849 1.0821 0.044 Uiso 1 1 calc R . . . .
C27 C 0.1514(3) 0.69999(17) 0.3540(3) 0.0355(7) Uani 1 1 d . . . . .
H27 H 0.1036 0.7305 0.3103 0.043 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
Cd1 O2 2.3273(18) . ?
Cd1 O2 2.3396(18) 3_666 ?
Cd1 O3 2.3233(19) . ?
Cd1 O4 2.4859(19) 3_666 ?
Cd1 N4 2.378(2) . ?
Cd1 N3 2.389(2) . ?
Cd1 N2 2.368(2) . ?
O2 Cd1 2.3396(18) 3_666 ?
O2 C14 1.323(3) . ?
O3 C11 1.265(3) . ?
O4 Cd1 2.4860(19) 3_666 ?
O4 C15 1.373(3) . ?
O4 C19 1.430(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.351(4) . ?
N4 C29 1.347(4) . ?
N4 C25 1.335(4) . ?
N3 C20 1.342(4) . ?
N3 C24 1.342(4) . ?
N2 N1 1.404(3) . ?
N2 C12 1.293(4) . ?
N1 C11 1.330(4) . ?
C1 C10 1.434(4) . ?
C1 C2 1.374(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(4) . ?
C15 C14 1.416(4) . ?
C15 C16 1.386(4) . ?
C11 C10 1.499(4) . ?
C14 C13 1.420(4) . ?
C10 C9 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.375(5) . ?
C3 C8 1.432(4) . ?
C3 C4 1.415(4) . ?
C8 C9 1.417(4) . ?
C8 C7 1.417(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(5) . ?
C5 C6 1.409(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(5) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C13 C18 1.413(4) . ?
C13 C12 1.444(4) . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.371(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(4) . ?
C6 H6 0.9300 . ?
C27 H27 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
O2 Cd1 O2 76.20(7) . 3_666 ?
O2 Cd1 O4 142.39(6) . 3_666 ?
O2 Cd1 O4 66.22(6) 3_666 3_666 ?
O2 Cd1 N4 85.69(7) 3_666 . ?
O2 Cd1 N4 94.80(7) . . ?
O2 Cd1 N3 87.09(7) 3_666 . ?
O2 Cd1 N3 97.93(7) . . ?
O2 Cd1 N2 76.67(7) . . ?
O2 Cd1 N2 152.39(7) 3_666 . ?
O3 Cd1 O2 139.06(7) . 3_666 ?
O3 Cd1 O2 144.69(7) . . ?
O3 Cd1 O4 72.91(7) . 3_666 ?
O3 Cd1 N4 88.06(8) . . ?
O3 Cd1 N3 87.66(8) . . ?
O3 Cd1 N2 68.31(7) . . ?
N4 Cd1 O4 84.17(7) . 3_666 ?
N4 Cd1 N3 163.44(8) . . ?
N3 Cd1 O4 79.28(7) . 3_666 ?
N2 Cd1 O4 140.48(7) . 3_666 ?
N2 Cd1 N4 101.62(8) . . ?
N2 Cd1 N3 91.63(8) . . ?
Cd1 O2 Cd1 103.79(7) . 3_666 ?
C14 O2 Cd1 133.56(17) . . ?
C14 O2 Cd1 119.54(16) . 3_666 ?
C11 O3 Cd1 116.17(17) . . ?
C15 O4 Cd1 114.74(16) . 3_666 ?
C15 O4 C19 117.1(2) . . ?
C19 O4 Cd1 128.17(17) . 3_666 ?
C1 O1 H1 109.5 . . ?
C29 N4 Cd1 123.62(18) . . ?
C25 N4 Cd1 119.13(19) . . ?
C25 N4 C29 117.2(2) . . ?
C20 N3 Cd1 120.28(18) . . ?
C20 N3 C24 117.8(2) . . ?
C24 N3 Cd1 121.91(19) . . ?
N1 N2 Cd1 116.44(16) . . ?
C12 N2 Cd1 129.01(19) . . ?
C12 N2 N1 112.7(2) . . ?
C11 N1 N2 112.4(2) . . ?
O1 C1 C10 121.3(3) . . ?
O1 C1 C2 118.9(3) . . ?
C2 C1 C10 119.8(3) . . ?
N4 C29 H29 118.4 . . ?
N4 C29 C28 123.2(3) . . ?
C28 C29 H29 118.4 . . ?
O4 C15 C14 114.5(2) . . ?
O4 C15 C16 122.8(2) . . ?
C16 C15 C14 122.7(3) . . ?
O3 C11 N1 126.6(3) . . ?
O3 C11 C10 118.8(2) . . ?
N1 C11 C10 114.6(2) . . ?
O2 C14 C15 119.5(2) . . ?
O2 C14 C13 124.3(2) . . ?
C15 C14 C13 116.3(2) . . ?
C1 C10 C11 122.3(3) . . ?
C9 C10 C1 119.4(3) . . ?
C9 C10 C11 118.3(2) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C29 C28 H28 120.8 . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 H28 120.8 . . ?
C2 C3 C8 119.1(3) . . ?
C2 C3 C4 122.8(3) . . ?
C4 C3 C8 118.2(3) . . ?
C9 C8 C3 118.3(3) . . ?
C9 C8 C7 122.4(3) . . ?
C7 C8 C3 119.3(3) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
N3 C20 H20 118.6 . . ?
N3 C20 C21 122.8(3) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
N3 C24 H24 118.7 . . ?
N3 C24 C23 122.7(3) . . ?
C23 C24 H24 118.7 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C14 C13 C12 124.7(2) . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 C12 115.3(2) . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
N2 C12 C13 127.3(3) . . ?
N2 C12 H12 116.4 . . ?
C13 C12 H12 116.4 . . ?
N4 C25 H25 118.5 . . ?
N4 C25 C26 123.0(3) . . ?
C26 C25 H25 118.5 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C28 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?

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
Cd1 O2 C14 C15 173.05(17) . . . . ?
Cd1 O2 C14 C15 16.6(3) 3_666 . . . ?
Cd1 O2 C14 C13 -6.2(4) . . . . ?
Cd1 O2 C14 C13 -162.7(2) 3_666 . . . ?
Cd1 O3 C11 N1 -4.3(4) . . . . ?
Cd1 O3 C11 C10 176.80(18) . . . . ?
Cd1 O4 C15 C14 -19.5(3) 3_666 . . . ?
Cd1 O4 C15 C16 159.9(2) 3_666 . . . ?
Cd1 N4 C29 C28 176.8(2) . . . . ?
Cd1 N4 C25 C26 -177.5(2) . . . . ?
Cd1 N3 C20 C21 178.5(2) . . . . ?
Cd1 N3 C24 C23 -178.6(2) . . . . ?
Cd1 N2 N1 C11 0.4(3) . . . . ?
Cd1 N2 C12 C13 22.0(4) . . . . ?
O2 C14 C13 C18 176.3(3) . . . . ?
O2 C14 C13 C12 -6.7(4) . . . . ?
O3 C11 C10 C1 -162.7(3) . . . . ?
O3 C11 C10 C9 17.2(4) . . . . ?
O4 C15 C14 O2 3.2(4) . . . . ?
O4 C15 C14 C13 -177.5(2) . . . . ?
O4 C15 C16 C17 179.5(3) . . . . ?
O1 C1 C10 C11 -0.5(4) . . . . ?
O1 C1 C10 C9 179.5(3) . . . . ?
O1 C1 C2 C3 -179.3(2) . . . . ?
N4 C29 C28 C27 -0.2(4) . . . . ?
N4 C25 C26 C27 1.4(5) . . . . ?
N3 C20 C21 C22 0.0(5) . . . . ?
N3 C24 C23 C22 0.1(5) . . . . ?
N2 N1 C11 O3 2.7(4) . . . . ?
N2 N1 C11 C10 -178.4(2) . . . . ?
N1 N2 C12 C13 -174.1(3) . . . . ?
N1 C11 C10 C1 18.2(4) . . . . ?
N1 C11 C10 C9 -161.8(3) . . . . ?
C1 C10 C9 C8 -0.1(4) . . . . ?
C1 C2 C3 C8 -0.1(4) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C29 N4 C25 C26 -0.5(4) . . . . ?
C29 C28 C27 C26 1.0(5) . . . . ?
C15 C14 C13 C18 -3.0(4) . . . . ?
C15 C14 C13 C12 174.0(3) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C11 C10 C9 C8 179.9(3) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C14 C13 C12 N2 -2.0(5) . . . . ?
C10 C1 C2 C3 1.5(4) . . . . ?
C2 C1 C10 C11 178.6(2) . . . . ?
C2 C1 C10 C9 -1.4(4) . . . . ?
C2 C3 C8 C9 -1.3(4) . . . . ?
C2 C3 C8 C7 179.4(3) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C3 C8 C9 C10 1.4(4) . . . . ?
C3 C8 C7 C6 -0.7(5) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C8 C7 C6 C5 0.4(5) . . . . ?
C19 O4 C15 C14 158.9(2) . . . . ?
C19 O4 C15 C16 -21.7(4) . . . . ?
C16 C15 C14 O2 -176.2(2) . . . . ?
C16 C15 C14 C13 3.1(4) . . . . ?
C16 C17 C18 C13 1.2(5) . . . . ?
C20 N3 C24 C23 1.0(4) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C24 N3 C20 C21 -1.1(4) . . . . ?
C24 C23 C22 C21 -1.2(5) . . . . ?
C9 C8 C7 C6 -179.9(3) . . . . ?
C4 C3 C8 C9 179.3(3) . . . . ?
C4 C3 C8 C7 0.1(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C18 C13 C12 N2 175.1(3) . . . . ?
C12 N2 N1 C11 -165.8(2) . . . . ?
C12 C13 C18 C17 -176.4(3) . . . . ?
C25 N4 C29 C28 -0.1(4) . . . . ?
C25 C26 C27 C28 -1.6(5) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C6 C5 C4 C3 -1.3(5) . . . . ?

_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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 2041928'
loop_
_audit_author_name
_audit_author_address
'Xiangjun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N4 O8 Zn, 0.5(H4 O2)'
_chemical_formula_sum            'C38 H32 N4 O9 Zn'
_chemical_formula_weight         754.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H N O'
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'
Zn Zn -1.5491 0.6778 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.4075(6)
_cell_length_b                   11.7844(7)
_cell_length_c                   23.1020(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3377.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2040
_cell_measurement_theta_min      5.1880
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.058
_diffrn_reflns_theta_min         3.827
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  65.00   0.50    0.54    --   47.70-125.00 150.00   96
  2  ω     66.00  95.00   0.50    0.54    --   47.70-125.00 150.00   58
  3  ω     39.00 122.00   0.50    2.16    --  104.75 -78.00  37.00  166
  4  ω     52.00  78.00   0.50    2.16    --  104.75 -94.00   0.00   52
  5  ω     43.00  68.00   0.50    0.54    --   47.70-125.00 -90.00   50
  6  ω     93.00 177.00   0.50    2.16    --  104.75  45.00 120.00  168
  7  ω    -91.00 -31.00   0.50    2.16    -- -102.00 102.00-107.00  120
  8  ω   -106.00 -40.00   0.50    0.54    --  -47.70 -50.00-119.00  132
  9  ω   -118.00 -78.00   0.50    0.54    --  -47.70-125.00-150.00   80
 10  ω   -172.00 -94.00   0.50    2.16    -- -102.00 -50.00-119.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530844000
_diffrn_orient_matrix_UB_12      0.0180649000
_diffrn_orient_matrix_UB_13      0.0596076000
_diffrn_orient_matrix_UB_21      0.0544081000
_diffrn_orient_matrix_UB_22      -0.1085768000
_diffrn_orient_matrix_UB_23      0.0226635000
_diffrn_orient_matrix_UB_31      0.0983260000
_diffrn_orient_matrix_UB_32      0.0702667000
_diffrn_orient_matrix_UB_33      0.0195308000
_diffrn_oxdiff_digest_frames     
;
0191c79ea17053606ca99e95660971f7b100040de0e
;
_diffrn_oxdiff_digest_hkl        
;
0163e0215dc76b7024bbeaa1d744427938903b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2955
_reflns_number_total             3372
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.862
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.062
_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)+(0.0814P)²+3.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1414
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H5a(0.5) H5b(0.5)
3.a Riding coordinates:
 O5(H5a,H5b)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1a), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C16(H16),
 C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.5000 0.72976(4) 0.7500 0.02023(17) Uani 1 2 d S T P . .
O1 O 0.83913(13) 0.45245(14) 0.69278(7) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.9001 0.4287 0.6865 0.034 Uiso 1 1 calc GR . . . .
O2 O 0.52616(13) 0.85259(15) 0.81129(7) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.53613(14) 0.60142(16) 0.68309(8) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.50895(15) 1.03371(19) 0.87512(10) 0.0401(5) Uani 1 1 d . . . . .
N1 N 0.70284(16) 0.61434(18) 0.72021(8) 0.0230(4) Uani 1 1 d . . . . .
H1A H 0.7680 0.5899 0.7223 0.028 Uiso 1 1 calc R . . . .
N2 N 0.66736(17) 0.70321(18) 0.75410(8) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.77401(18) 0.4246(2) 0.64802(10) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.80336(19) 0.3439(2) 0.60800(10) 0.0242(5) Uani 1 1 d . . . . .
H2 H 0.8688 0.3064 0.6124 0.029 Uiso 1 1 calc R . . . .
C3 C 0.73667(19) 0.3165(2) 0.56039(10) 0.0237(5) Uani 1 1 d . . . . .
C4 C 0.7654(2) 0.2339(2) 0.51862(11) 0.0289(6) Uani 1 1 d . . . . .
H4 H 0.8303 0.1951 0.5224 0.035 Uiso 1 1 calc R . . . .
C5 C 0.6993(2) 0.2104(2) 0.47269(11) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.7197 0.1560 0.4457 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6001(2) 0.2683(2) 0.46602(11) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.5558 0.2524 0.4346 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5696(2) 0.3476(2) 0.50598(11) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.5043 0.3852 0.5015 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6360(2) 0.3734(2) 0.55432(10) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.6057(2) 0.4529(2) 0.59711(10) 0.0234(5) Uani 1 1 d . . . . .
H9 H 0.5390 0.4885 0.5940 0.028 Uiso 1 1 calc R . . . .
C10 C 0.67136(19) 0.4794(2) 0.64319(10) 0.0214(5) Uani 1 1 d . . . . .
C11 C 0.63124(19) 0.5678(2) 0.68389(10) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.74143(19) 0.7592(2) 0.78134(10) 0.0233(5) Uani 1 1 d . . . . .
H12 H 0.8123 0.7344 0.7777 0.028 Uiso 1 1 calc R . . . .
C13 C 0.72147(19) 0.8573(2) 0.81685(10) 0.0224(5) Uani 1 1 d . . . . .
C14 C 0.61726(19) 0.8990(2) 0.82938(9) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.6123(2) 0.9979(2) 0.86456(11) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.7027(2) 1.0534(2) 0.88378(11) 0.0280(5) Uani 1 1 d . . . . .
H16 H 0.6960 1.1182 0.9064 0.034 Uiso 1 1 calc R . . . .
C17 C 0.8053(2) 1.0121(2) 0.86924(11) 0.0284(5) Uani 1 1 d . . . . .
H17 H 0.8669 1.0502 0.8814 0.034 Uiso 1 1 calc R . . . .
C18 C 0.8137(2) 0.9154(2) 0.83695(11) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.8816 0.8871 0.8280 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4957(3) 1.1255(4) 0.91431(19) 0.0617(12) Uani 1 1 d . . . . .
H19A H 0.5306 1.1917 0.8991 0.093 Uiso 1 1 calc GR . . . .
H19B H 0.5273 1.1060 0.9509 0.093 Uiso 1 1 calc GR . . . .
H19C H 0.4203 1.1406 0.9195 0.093 Uiso 1 1 calc GR . . . .
O5 O 0.5000 0.1444(3) 0.7500 0.0564(9) Uani 1 2 d S T P . .
H5A H 0.5330 0.0945 0.7692 0.085 Uiso 0.5 1 d R . . . .
H5B H 0.4992 0.1509 0.7184 0.085 Uiso 0.5 1 d 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
Zn1 O2 2.0506(17) 3_656 ?
Zn1 O2 2.0506(17) . ?
Zn1 O3 2.2085(18) 3_656 ?
Zn1 O3 2.2085(18) . ?
Zn1 N2 2.102(2) 3_656 ?
Zn1 N2 2.102(2) . ?
O1 H1 0.8200 . ?
O1 C1 1.353(3) . ?
O2 C14 1.323(3) . ?
O3 C11 1.245(3) . ?
O4 C15 1.371(3) . ?
O4 C19 1.420(4) . ?
N1 H1A 0.8600 . ?
N1 N2 1.380(3) . ?
N1 C11 1.340(3) . ?
N2 C12 1.295(3) . ?
C1 C2 1.375(3) . ?
C1 C10 1.432(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.414(3) . ?
C3 C4 1.416(4) . ?
C3 C8 1.424(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.421(3) . ?
C8 C9 1.413(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C10 C11 1.489(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.438(3) . ?
C13 C14 1.413(3) . ?
C13 C18 1.412(3) . ?
C14 C15 1.423(3) . ?
C15 C16 1.372(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O5 H5A 0.8417 . ?
O5 H5B 0.7337 . ?

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
O2 Zn1 O2 90.20(10) 3_656 . ?
O2 Zn1 O3 91.85(7) . 3_656 ?
O2 Zn1 O3 91.85(7) 3_656 . ?
O2 Zn1 O3 159.14(7) . . ?
O2 Zn1 O3 159.14(7) 3_656 3_656 ?
O2 Zn1 N2 85.27(7) 3_656 3_656 ?
O2 Zn1 N2 85.27(7) . . ?
O2 Zn1 N2 107.01(7) . 3_656 ?
O2 Zn1 N2 107.01(7) 3_656 . ?
O3 Zn1 O3 93.56(10) . 3_656 ?
N2 Zn1 O3 93.84(7) . 3_656 ?
N2 Zn1 O3 74.28(7) . . ?
N2 Zn1 O3 74.28(7) 3_656 3_656 ?
N2 Zn1 O3 93.85(7) 3_656 . ?
N2 Zn1 N2 162.88(12) 3_656 . ?
C1 O1 H1 109.5 . . ?
C14 O2 Zn1 130.16(15) . . ?
C11 O3 Zn1 113.59(15) . . ?
C15 O4 C19 117.1(2) . . ?
N2 N1 H1A 121.5 . . ?
C11 N1 H1A 121.5 . . ?
C11 N1 N2 117.1(2) . . ?
N1 N2 Zn1 113.74(15) . . ?
C12 N2 Zn1 130.34(17) . . ?
C12 N2 N1 115.9(2) . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C10 118.8(2) . . ?
C2 C1 C10 119.6(2) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 122.6(2) . . ?
C2 C3 C8 118.8(2) . . ?
C4 C3 C8 118.5(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 119.0(2) . . ?
C9 C8 C3 118.5(2) . . ?
C9 C8 C7 122.5(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C1 C10 C11 124.3(2) . . ?
C9 C10 C1 119.0(2) . . ?
C9 C10 C11 116.7(2) . . ?
O3 C11 N1 120.5(2) . . ?
O3 C11 C10 122.0(2) . . ?
N1 C11 C10 117.4(2) . . ?
N2 C12 H12 117.8 . . ?
N2 C12 C13 124.4(2) . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C12 123.6(2) . . ?
C18 C13 C12 116.0(2) . . ?
C18 C13 C14 120.3(2) . . ?
O2 C14 C13 124.9(2) . . ?
O2 C14 C15 118.8(2) . . ?
C13 C14 C15 116.2(2) . . ?
O4 C15 C14 113.2(2) . . ?
O4 C15 C16 124.1(2) . . ?
C16 C15 C14 122.6(2) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H5A O5 H5B 127.1 . . ?

_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.659
