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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_cd-97
_database_code_depnum_ccdc_archive 'CCDC 2170097'
loop_
_audit_author_name
_audit_author_address
'Xuting Cai'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H42 Cd N4 O4, 2(H2 O), 2(C H4 O)'
_chemical_formula_sum            'C54 H54 Cd N4 O8'
_chemical_formula_weight         999.41
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.8170(5)
_cell_length_b                   9.5192(5)
_cell_length_c                   26.5971(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                90
_cell_volume                     2467.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8700.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25598
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4506
_reflns_number_total             5647
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.9815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0860
_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, All O(H,H) groups
2. Restrained distances
 O3-C28 = O3A-C28A = O3B-C28B
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A \\sim C28 \\sim O3B \\sim C28A \\sim C28B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O3B)
\\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C28B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C28B, O3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C28A, O3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 1*[Sof(O3)+Sof(H3A)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)]+1*[Sof(O3A)+
 Sof(H3AA)+Sof(C28A)+Sof(H28D)+Sof(H28E)+Sof(H28F)]+1*[Sof(O3B)+Sof(H3B)+
 Sof(C28B)+Sof(H28G)+Sof(H28H)+Sof(H28I)]=1 with esd of 0.0001
 Sof(O3)=Sof(H3A)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(O3A)=Sof(H3AA)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=FVAR(2)
 Sof(O3B)=Sof(H3B)=Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=FVAR(3)
6.a Riding coordinates:
 O4(H4A,H4B), O3(H3A), O3A(H3AA), C28(H28A,H28B,H28C), O3B(H3B), C28A(H28D,
 H28E,H28F), C28B(H28G,H28H,H28I)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C17(H17), C3(H3), C27(H27), C7(H7), C24(H24), C4(H4),
 C15(H15), C25(H25), C18(H18), C11(H11), C19(H19), C21(H21), C14(H14), C13(H13),
  C20(H20), C12(H12)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Cd1 Cd 1.000000 0.500000 0.500000 0.03787(8) Uani 1 2 d S . P . .
N1 N 0.81797(17) 0.4455(2) 0.43440(6) 0.0398(4) Uani 1 1 d . . . . .
O1 O 1.0401(2) 0.7253(2) 0.47753(7) 0.0752(6) Uani 1 1 d . . . . .
N2 N 0.15641(18) 0.4415(2) 0.43956(6) 0.0430(4) Uani 1 1 d . . . . .
O2 O 0.8332(3) 0.8085(2) 0.45503(8) 0.0835(6) Uani 1 1 d . . . . .
C5 C 0.6096(2) 0.3717(2) 0.35644(7) 0.0360(4) Uani 1 1 d . . . . .
C9 C 0.3698(2) 0.3493(2) 0.31182(7) 0.0367(4) Uani 1 1 d . . . . .
C22 C 0.3027(2) 0.3827(2) 0.35814(7) 0.0378(4) Uani 1 1 d . . . . .
C8 C 0.5070(2) 0.3364(2) 0.31242(7) 0.0363(4) Uani 1 1 d . . . . .
C16 C 0.2689(2) 0.3345(2) 0.26553(7) 0.0388(4) Uani 1 1 d . . . . .
C6 C 0.7304(2) 0.2944(2) 0.36631(8) 0.0489(5) Uani 1 1 d . . . . .
H6 H 0.744385 0.215993 0.346690 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3095(2) 0.2944(2) 0.39974(8) 0.0452(5) Uani 1 1 d . . . . .
H23 H 0.364084 0.214322 0.401275 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2888(2) 0.3971(3) 0.21956(8) 0.0491(5) Uani 1 1 d . . . . .
H17 H 0.370182 0.444789 0.216718 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5674(2) 0.2909(2) 0.26604(7) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.9594(4) 0.8157(3) 0.45727(9) 0.0614(7) Uani 1 1 d . . . . .
C3 C 0.7016(2) 0.5196(2) 0.42543(8) 0.0404(5) Uani 1 1 d . . . . .
H3 H 0.690597 0.597247 0.445751 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2225(2) 0.5022(2) 0.35862(8) 0.0439(5) Uani 1 1 d . . . . .
H27 H 0.215102 0.564293 0.331420 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8289(2) 0.3335(3) 0.40499(8) 0.0499(5) Uani 1 1 d . . . . .
H7 H 0.907710 0.278806 0.410980 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2341(2) 0.3265(2) 0.43913(8) 0.0461(5) Uani 1 1 d . . . . .
H24 H 0.237878 0.265138 0.466467 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5971(2) 0.4871(2) 0.38769(8) 0.0388(4) Uani 1 1 d . . . . .
H4 H 0.518466 0.542324 0.383159 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5415(2) 0.1583(3) 0.24590(9) 0.0508(6) Uani 1 1 d . . . . .
H15 H 0.489891 0.094145 0.261958 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1535(2) 0.5282(3) 0.39992(8) 0.0474(5) Uani 1 1 d . . . . .
H25 H 0.102260 0.610350 0.400175 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1892(3) 0.3892(3) 0.17808(9) 0.0596(7) Uani 1 1 d . . . . .
H18 H 0.204288 0.432042 0.147821 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6474(2) 0.3837(3) 0.24203(9) 0.0523(6) Uani 1 1 d . . . . .
H11 H 0.668958 0.471232 0.256330 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0690(3) 0.3190(3) 0.18120(10) 0.0652(7) Uani 1 1 d . . . . .
H19 H 0.002329 0.314571 0.153272 0.078 Uiso 1 1 calc R U . . .
C21 C 0.1461(2) 0.2639(3) 0.26776(9) 0.0528(6) Uani 1 1 d . . . . .
H21 H 0.129435 0.221614 0.297945 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5939(3) 0.1221(3) 0.20115(10) 0.0697(8) Uani 1 1 d . . . . .
H14 H 0.578877 0.032295 0.187839 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6670(3) 0.2170(4) 0.17664(10) 0.0776(10) Uani 1 1 d . . . . .
H13 H 0.697490 0.192949 0.146010 0.093 Uiso 1 1 calc R U . . .
C2 C 1.0220(4) 0.9419(3) 0.43401(13) 0.0833(9) Uani 1 1 d . . . . .
H2A H 0.956548 1.017253 0.430416 0.125 Uiso 1 1 calc R U . . .
H2B H 1.046737 0.917054 0.401329 0.125 Uiso 1 1 calc R U . . .
H2C H 1.102453 0.971463 0.455562 0.125 Uiso 1 1 calc R U . . .
C20 C 0.0475(3) 0.2551(3) 0.22579(11) 0.0660(7) Uani 1 1 d . . . . .
H20 H -0.033373 0.205817 0.227917 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6954(3) 0.3469(4) 0.19695(10) 0.0697(8) Uani 1 1 d . . . . .
H12 H 0.746811 0.410614 0.180569 0.084 Uiso 1 1 calc R U . . .
O4 O 0.6245(4) 0.9884(3) 0.41936(17) 0.1668(18) Uani 1 1 d . . . . .
H4A H 0.697586 0.939748 0.423389 0.250 Uiso 1 1 d R U . . .
H4B H 0.635885 1.050308 0.442519 0.250 Uiso 1 1 d R U . . .
O3 O 0.6601(10) 0.2125(14) 0.4926(4) 0.110(3) Uani 0.393(3) 1 d D U P A 1
H3A H 0.700753 0.228416 0.520751 0.165 Uiso 0.393(3) 1 d R U P A 1
O3A O 0.5848(15) 0.2759(16) 0.5183(4) 0.109(3) Uani 0.308(3) 1 d D U P B 2
H3AA H 0.600259 0.331742 0.541759 0.164 Uiso 0.308(3) 1 d R U P B 2
C28 C 0.5306(12) 0.1441(17) 0.4979(5) 0.139(4) Uani 0.393(3) 1 d D U P A 1
H28A H 0.486680 0.118153 0.465008 0.208 Uiso 0.393(3) 1 d R U P A 1
H28B H 0.471950 0.206473 0.513818 0.208 Uiso 0.393(3) 1 d R U P A 1
H28C H 0.547770 0.061273 0.518308 0.208 Uiso 0.393(3) 1 d R U P A 1
O3B O 0.587(2) 0.251(2) 0.5361(7) 0.151(4) Uani 0.299(3) 1 d D U P C 3
H3B H 0.615257 0.317204 0.554320 0.226 Uiso 0.299(3) 1 d R U P C 3
C28A C 0.613(2) 0.1357(18) 0.5360(9) 0.164(5) Uani 0.308(3) 1 d D U P B 2
H28D H 0.597692 0.070621 0.508339 0.246 Uiso 0.308(3) 1 d R U P B 2
H28E H 0.553802 0.113401 0.560998 0.246 Uiso 0.308(3) 1 d R U P B 2
H28F H 0.707142 0.129461 0.550949 0.246 Uiso 0.308(3) 1 d R U P B 2
C28B C 0.690(3) 0.199(4) 0.5072(10) 0.138(5) Uani 0.299(3) 1 d D U P C 3
H28G H 0.657179 0.120684 0.486437 0.207 Uiso 0.299(3) 1 d R U P C 3
H28H H 0.765279 0.169754 0.531207 0.207 Uiso 0.299(3) 1 d R U P C 3
H28I H 0.719249 0.272404 0.486267 0.207 Uiso 0.299(3) 1 d R U P C 3


_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 N1 2.3986(16) 3_766 ?
Cd1 N1 2.3986(16) . ?
Cd1 O1 2.2730(19) 3_766 ?
Cd1 O1 2.2731(19) . ?
Cd1 N2 2.4182(16) 1_655 ?
Cd1 N2 2.4182(16) 3_666 ?
N1 C3 1.339(3) . ?
N1 C7 1.334(3) . ?
O1 C1 1.248(3) . ?
N2 C24 1.335(3) . ?
N2 C25 1.337(3) . ?
O2 C1 1.235(4) . ?
C5 C8 1.488(3) . ?
C5 C6 1.393(3) . ?
C5 C4 1.392(3) . ?
C9 C22 1.500(2) . ?
C9 C8 1.351(3) . ?
C9 C16 1.490(3) . ?
C22 C23 1.385(3) . ?
C22 C27 1.385(3) . ?
C8 C10 1.496(2) . ?
C16 C17 1.395(3) . ?
C16 C21 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(3) . ?
C10 C15 1.383(3) . ?
C10 C11 1.387(3) . ?
C1 C2 1.515(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C25 1.381(3) . ?
C7 H7 0.9300 . ?
C24 H24 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.396(3) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.365(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
O4 H4A 0.8498 . ?
O4 H4B 0.8503 . ?
O3 H3A 0.8196 . ?
O3 C28 1.451(9) . ?
O3A H3AA 0.8199 . ?
O3A C28A 1.432(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9599 . ?
O3B H3B 0.8200 . ?
O3B C28B 1.428(10) . ?
C28A H28D 0.9604 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C28B H28G 0.9600 . ?
C28B H28H 0.9599 . ?
C28B H28I 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
N1 Cd1 N1 180.0 3_766 . ?
N1 Cd1 N2 93.22(6) . 3_666 ?
N1 Cd1 N2 86.78(6) . 1_655 ?
N1 Cd1 N2 86.78(6) 3_766 3_666 ?
N1 Cd1 N2 93.22(6) 3_766 1_655 ?
O1 Cd1 N1 98.64(7) 3_766 3_766 ?
O1 Cd1 N1 81.36(7) . 3_766 ?
O1 Cd1 N1 98.64(7) . . ?
O1 Cd1 N1 81.36(7) 3_766 . ?
O1 Cd1 O1 180.0 3_766 . ?
O1 Cd1 N2 84.18(7) 3_766 3_666 ?
O1 Cd1 N2 95.82(7) 3_766 1_655 ?
O1 Cd1 N2 84.18(7) . 1_655 ?
O1 Cd1 N2 95.82(7) . 3_666 ?
N2 Cd1 N2 180.00(5) 3_666 1_655 ?
C3 N1 Cd1 124.09(14) . . ?
C7 N1 Cd1 119.56(14) . . ?
C7 N1 C3 116.34(18) . . ?
C1 O1 Cd1 130.1(2) . . ?
C24 N2 Cd1 127.16(14) . 1_455 ?
C24 N2 C25 117.23(17) . . ?
C25 N2 Cd1 115.27(14) . 1_455 ?
C6 C5 C8 120.59(18) . . ?
C4 C5 C8 123.21(18) . . ?
C4 C5 C6 116.04(18) . . ?
C8 C9 C22 123.07(17) . . ?
C8 C9 C16 124.29(17) . . ?
C16 C9 C22 112.63(16) . . ?
C23 C22 C9 122.97(19) . . ?
C23 C22 C27 117.63(18) . . ?
C27 C22 C9 119.26(18) . . ?
C5 C8 C10 114.58(16) . . ?
C9 C8 C5 124.64(16) . . ?
C9 C8 C10 120.70(17) . . ?
C17 C16 C9 122.32(19) . . ?
C21 C16 C9 120.29(19) . . ?
C21 C16 C17 117.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C15 C10 C8 120.7(2) . . ?
C15 C10 C11 119.35(19) . . ?
C11 C10 C8 119.89(19) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 118.6(3) . . ?
N1 C3 H3 118.2 . . ?
N1 C3 C4 123.69(19) . . ?
C4 C3 H3 118.2 . . ?
C22 C27 H27 120.4 . . ?
C25 C27 C22 119.3(2) . . ?
C25 C27 H27 120.4 . . ?
N1 C7 C6 123.7(2) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N2 C24 C23 123.0(2) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.95(19) . . ?
C3 C4 H4 120.0 . . ?
C10 C15 H15 120.4 . . ?
C10 C15 C14 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
N2 C25 C27 123.4(2) . . ?
N2 C25 H25 118.3 . . ?
C27 C25 H25 118.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.3(2) . . ?
C20 C21 H21 119.4 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
H4A O4 H4B 104.5 . . ?
C28 O3 H3A 109.2 . . ?
C28A O3A H3AA 110.0 . . ?
O3 C28 H28A 109.2 . . ?
O3 C28 H28B 110.1 . . ?
O3 C28 H28C 109.1 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28B O3B H3B 112.0 . . ?
O3A C28A H28D 110.0 . . ?
O3A C28A H28E 108.9 . . ?
O3A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O3B C28B H28G 111.9 . . ?
O3B C28B H28H 106.4 . . ?
O3B C28B H28I 110.0 . . ?
H28G C28B H28H 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4A O2 0.85 1.94 2.750(4) 158.3 . yes
O4 H4B O3 0.85 2.03 2.881(12) 174.5 1_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C3 C4 -179.74(15) . . . . ?
Cd1 N1 C7 C6 -179.67(19) . . . . ?
Cd1 O1 C1 O2 16.3(4) . . . . ?
Cd1 O1 C1 C2 -163.64(19) . . . . ?
Cd1 N2 C24 C23 172.63(17) 1_455 . . . ?
Cd1 N2 C25 C27 -171.70(18) 1_455 . . . ?
N1 C3 C4 C5 0.0(3) . . . . ?
C5 C8 C10 C15 118.5(2) . . . . ?
C5 C8 C10 C11 -63.2(3) . . . . ?
C5 C6 C7 N1 -1.1(4) . . . . ?
C9 C22 C23 C24 -174.0(2) . . . . ?
C9 C22 C27 C25 175.8(2) . . . . ?
C9 C8 C10 C15 -64.4(3) . . . . ?
C9 C8 C10 C11 113.9(2) . . . . ?
C9 C16 C17 C18 -175.8(2) . . . . ?
C9 C16 C21 C20 176.6(2) . . . . ?
C22 C9 C8 C5 -8.5(3) . . . . ?
C22 C9 C8 C10 174.76(19) . . . . ?
C22 C9 C16 C17 134.4(2) . . . . ?
C22 C9 C16 C21 -41.6(3) . . . . ?
C22 C23 C24 N2 -1.5(4) . . . . ?
C22 C27 C25 N2 -2.0(4) . . . . ?
C8 C5 C6 C7 175.6(2) . . . . ?
C8 C5 C4 C3 -174.94(19) . . . . ?
C8 C9 C22 C23 -63.6(3) . . . . ?
C8 C9 C22 C27 120.9(2) . . . . ?
C8 C9 C16 C17 -44.6(3) . . . . ?
C8 C9 C16 C21 139.4(2) . . . . ?
C8 C10 C15 C14 176.8(2) . . . . ?
C8 C10 C11 C12 -175.1(2) . . . . ?
C16 C9 C22 C23 117.4(2) . . . . ?
C16 C9 C22 C27 -58.1(3) . . . . ?
C16 C9 C8 C5 170.4(2) . . . . ?
C16 C9 C8 C10 -6.3(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C21 C20 C19 -1.2(4) . . . . ?
C6 C5 C8 C9 145.7(2) . . . . ?
C6 C5 C8 C10 -37.3(3) . . . . ?
C6 C5 C4 C3 0.6(3) . . . . ?
C23 C22 C27 C25 0.0(3) . . . . ?
C17 C16 C21 C20 0.4(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C10 C15 C14 C13 -1.6(4) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C3 N1 C7 C6 1.6(3) . . . . ?
C27 C22 C23 C24 1.6(3) . . . . ?
C7 N1 C3 C4 -1.1(3) . . . . ?
C24 N2 C25 C27 2.1(3) . . . . ?
C4 C5 C8 C9 -38.9(3) . . . . ?
C4 C5 C8 C10 138.0(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C15 C10 C11 C12 3.2(4) . . . . ?
C15 C14 C13 C12 3.1(4) . . . . ?
C25 N2 C24 C23 -0.3(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C14 C13 C12 C11 -1.4(4) . . . . ?

_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_zn-96
_database_code_depnum_ccdc_archive 'CCDC 2170098'
loop_
_audit_author_name
_audit_author_address
'Xuting Cai'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H48 N4 O8 Zn2, 5(C2 H3 N)'
_chemical_formula_sum            'C66 H63 N9 O8 Zn2'
_chemical_formula_weight         1240.99
_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                   8.1837(18)
_cell_length_b                   13.428(3)
_cell_length_c                   15.086(4)
_cell_angle_alpha                86.984(8)
_cell_angle_beta                 85.155(8)
_cell_angle_gamma                89.371(8)
_cell_volume                     1649.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8760.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48270
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.707
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6433
_reflns_number_total             8402
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.041
_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)+(0.0911P)²+0.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 = C34A-C33A
 1.43 with sigma of 0.01
 C32-C31 = C32A-C31A
 1.43 with sigma of 0.01
 N5-C33 = N5A-C33A
 1.1 with sigma of 0.01
 N5A-C34A = N5-C34
 2.53 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 N5A-C33A \\sim N5-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N5 \\sim C33 \\sim C34 \\sim N5A \\sim C33A \\sim C34A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C32A \\sim N4A \\sim C31A \\sim C32 \\sim N4 \\sim C31: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 N5A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4A, C31A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N5A)=Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=0.5*(1-FVAR(2))
 Sof(N5)=Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=0.5*FVAR(2)
 Sof(N4A)=Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(N4)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(2)
6.a Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F), C32A(H32D,H32E,H32F)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_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
Zn1 Zn 0.12149(3) 0.64063(2) 0.17712(2) 0.05278(11) Uani 1 1 d . . . . .
O1 O 0.2142(3) 0.73875(18) 0.25127(15) 0.0907(7) Uani 1 1 d . . . . .
O2 O 0.0852(4) 0.6522(2) 0.3605(2) 0.1241(11) Uani 1 1 d . . . . .
O3 O -0.1149(2) 0.65373(17) 0.18807(16) 0.0850(6) Uani 1 1 d . . . . .
O4 O -0.0974(3) 0.56302(18) 0.07304(16) 0.0865(6) Uani 1 1 d . . . . .
N1 N 0.2221(2) 0.50133(13) 0.19537(12) 0.0511(4) Uani 1 1 d . . . . .
N2 N 0.7655(2) 0.30237(13) -0.05656(12) 0.0507(4) Uani 1 1 d . . . . .
C1 C 0.1646(4) 0.7280(3) 0.3303(2) 0.0823(8) Uani 1 1 d . . . . .
C2 C 0.2005(6) 0.8076(3) 0.3909(3) 0.1118(14) Uani 1 1 d . . . . .
H2A H 0.263074 0.779838 0.437345 0.168 Uiso 1 1 calc R U . . .
H2B H 0.099391 0.834593 0.416618 0.168 Uiso 1 1 calc R U . . .
H2C H 0.262212 0.859569 0.357648 0.168 Uiso 1 1 calc R U . . .
C3 C -0.1801(3) 0.60664(19) 0.1295(2) 0.0655(6) Uani 1 1 d . . . . .
C4 C -0.3639(4) 0.6078(3) 0.1280(3) 0.1107(13) Uani 1 1 d . . . . .
H4A H -0.413218 0.581121 0.184123 0.166 Uiso 1 1 calc R U . . .
H4B H -0.394426 0.567923 0.081122 0.166 Uiso 1 1 calc R U . . .
H4C H -0.401336 0.675120 0.117780 0.166 Uiso 1 1 calc R U . . .
C5 C 0.3053(3) 0.48003(18) 0.26668(16) 0.0605(6) Uani 1 1 d . . . . .
H5 H 0.314656 0.529321 0.306985 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3774(3) 0.38928(18) 0.28321(16) 0.0608(6) Uani 1 1 d . . . . .
H6 H 0.433125 0.377867 0.334058 0.073 Uiso 1 1 calc R U . . .
C7 C 0.3674(3) 0.31440(16) 0.22417(14) 0.0509(5) Uani 1 1 d . . . . .
C8 C 0.2833(3) 0.33606(18) 0.15011(16) 0.0599(6) Uani 1 1 d . . . . .
H8 H 0.274763 0.288439 0.108186 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2114(3) 0.42966(17) 0.13844(16) 0.0592(5) Uani 1 1 d . . . . .
H9 H 0.153215 0.442738 0.088706 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4400(3) 0.21373(16) 0.24470(14) 0.0509(5) Uani 1 1 d . . . . .
C11 C 0.5541(3) 0.16979(15) 0.19118(14) 0.0506(5) Uani 1 1 d . . . . .
C12 C 0.3721(3) 0.16781(16) 0.33227(15) 0.0547(5) Uani 1 1 d . . . . .
C13 C 0.2066(4) 0.1457(2) 0.3452(2) 0.0743(7) Uani 1 1 d . . . . .
H13 H 0.139670 0.158190 0.298940 0.089 Uiso 1 1 calc R U . . .
C14 C 0.1406(5) 0.1056(3) 0.4256(2) 0.0933(10) Uani 1 1 d . . . . .
H14 H 0.029517 0.090401 0.433269 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2371(6) 0.0879(3) 0.4946(2) 0.0984(12) Uani 1 1 d . . . . .
H15 H 0.191899 0.061014 0.549187 0.118 Uiso 1 1 calc R U . . .
C16 C 0.3992(6) 0.1098(3) 0.4828(2) 0.0959(11) Uani 1 1 d . . . . .
H16 H 0.464788 0.097744 0.529646 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4687(4) 0.1500(2) 0.40193(18) 0.0749(7) Uani 1 1 d . . . . .
H17 H 0.579917 0.164780 0.394785 0.090 Uiso 1 1 calc R U . . .
C18 C 0.6251(3) 0.21796(16) 0.10502(15) 0.0505(5) Uani 1 1 d . . . . .
C19 C 0.6188(3) 0.17061(17) 0.02601(16) 0.0577(5) Uani 1 1 d . . . . .
H19 H 0.567419 0.109166 0.026099 0.069 Uiso 1 1 calc R U . . .
C20 C 0.6881(3) 0.21406(17) -0.05238(16) 0.0565(5) Uani 1 1 d . . . . .
H20 H 0.681367 0.181226 -0.104698 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7720(3) 0.34832(17) 0.01955(16) 0.0562(5) Uani 1 1 d . . . . .
H21 H 0.825532 0.409219 0.017866 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7031(3) 0.30958(17) 0.10038(16) 0.0568(5) Uani 1 1 d . . . . .
H22 H 0.708798 0.344656 0.151558 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6251(3) 0.06930(16) 0.21304(15) 0.0545(5) Uani 1 1 d . . . . .
C24 C 0.5283(4) -0.01549(18) 0.22537(19) 0.0665(6) Uani 1 1 d . . . . .
H24 H 0.416046 -0.010522 0.220142 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5982(5) -0.1071(2) 0.2454(2) 0.0828(9) Uani 1 1 d . . . . .
H25 H 0.532853 -0.163595 0.253510 0.099 Uiso 1 1 calc R U . . .
C26 C 0.7650(5) -0.1153(2) 0.2533(2) 0.0877(9) Uani 1 1 d . . . . .
H26 H 0.811692 -0.177303 0.266000 0.105 Uiso 1 1 calc R U . . .
C27 C 0.8615(4) -0.0320(3) 0.2425(2) 0.0875(9) Uani 1 1 d . . . . .
H27 H 0.973149 -0.036824 0.249535 0.105 Uiso 1 1 calc R U . . .
C28 C 0.7912(4) 0.0596(2) 0.2208(2) 0.0714(7) Uani 1 1 d . . . . .
H28 H 0.857507 0.115621 0.211430 0.086 Uiso 1 1 calc R U . . .
N3 N 0.2223(9) 0.0406(5) 0.0921(5) 0.208(3) Uani 1 1 d . . . . .
C29 C 0.1691(5) 0.0884(3) 0.0403(3) 0.0928(10) Uani 1 1 d . . . . .
C30 C 0.1027(10) 0.1473(6) -0.0244(5) 0.188(3) Uani 1 1 d . . . . .
H30A H 0.016198 0.111941 -0.048081 0.282 Uiso 1 1 calc R U . . .
H30B H 0.186018 0.164065 -0.071346 0.282 Uiso 1 1 calc R U . . .
H30C H 0.059216 0.207297 0.000693 0.282 Uiso 1 1 calc R U . . .
N4 N -0.1803(17) 0.3190(12) 0.3144(8) 0.189(4) Uani 0.697(11) 1 d . U P A 1
C31 C -0.111(2) 0.3602(10) 0.3570(10) 0.137(3) Uani 0.697(11) 1 d D U P A 1
C32 C -0.0139(13) 0.3972(7) 0.4227(5) 0.142(3) Uani 0.697(11) 1 d D U P A 1
H32A H 0.043646 0.455731 0.398449 0.212 Uiso 0.697(11) 1 calc R U P A 1
H32B H 0.063777 0.346951 0.439299 0.212 Uiso 0.697(11) 1 calc R U P A 1
H32C H -0.083860 0.413652 0.474199 0.212 Uiso 0.697(11) 1 calc R U P A 1
N5 N -0.324(2) 0.6420(14) 0.3871(10) 0.159(5) Uani 0.335(7) 1 d D U P B -1
C33 C -0.402(3) 0.6026(19) 0.4421(12) 0.156(5) Uani 0.335(7) 1 d D U P B -1
C34 C -0.550(2) 0.5727(18) 0.4902(15) 0.212(7) Uani 0.335(7) 1 d D U P B -1
H34A H -0.526906 0.530614 0.541032 0.318 Uiso 0.335(7) 1 calc R U P B -1
H34B H -0.610314 0.630561 0.509732 0.318 Uiso 0.335(7) 1 calc R U P B -1
H34C H -0.615019 0.536617 0.452566 0.318 Uiso 0.335(7) 1 calc R U P B -1
N5A N -0.490(4) 0.614(3) 0.442(2) 0.164(6) Uani 0.165(7) 1 d D U P B -2
C33A C -0.367(4) 0.644(4) 0.417(2) 0.160(6) Uani 0.165(7) 1 d D U P B -2
C34A C -0.200(4) 0.645(3) 0.439(2) 0.163(7) Uani 0.165(7) 1 d D U P B -2
H34D H -0.135502 0.683237 0.393207 0.244 Uiso 0.165(7) 1 calc R U P B -2
H34E H -0.194541 0.675170 0.494908 0.244 Uiso 0.165(7) 1 calc R U P B -2
H34F H -0.158103 0.578204 0.442964 0.244 Uiso 0.165(7) 1 calc R U P B -2
N4A N -0.106(3) 0.315(2) 0.2861(17) 0.161(5) Uani 0.303(11) 1 d . U P A 2
C31A C -0.131(7) 0.376(3) 0.341(3) 0.155(4) Uani 0.303(11) 1 d D U P A 2
C32A C -0.144(4) 0.461(2) 0.3944(16) 0.175(5) Uani 0.303(11) 1 d D U P A 2
H32D H -0.203977 0.443208 0.450408 0.263 Uiso 0.303(11) 1 calc R U P A 2
H32E H -0.036256 0.482581 0.404643 0.263 Uiso 0.303(11) 1 calc R U P A 2
H32F H -0.200573 0.513552 0.363987 0.263 Uiso 0.303(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.971(2) . ?
Zn1 O3 1.935(2) . ?
Zn1 N1 2.0499(18) . ?
Zn1 N2 2.0821(18) 2_665 ?
O1 C1 1.228(4) . ?
O2 C1 1.258(4) . ?
O3 C3 1.269(4) . ?
O4 C3 1.214(3) . ?
N1 C5 1.338(3) . ?
N1 C9 1.332(3) . ?
N2 C20 1.346(3) . ?
N2 C21 1.337(3) . ?
C1 C2 1.490(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.368(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 C8 1.378(3) . ?
C7 C10 1.498(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(3) . ?
C10 C12 1.494(3) . ?
C11 C18 1.496(3) . ?
C11 C23 1.495(3) . ?
C12 C13 1.385(4) . ?
C12 C17 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 C22 1.388(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 C28 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9300 . ?
N3 C29 1.101(6) . ?
C29 C30 1.369(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N4 C31 1.072(17) . ?
C31 C32 1.433(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N5 C33 1.119(8) . ?
C33 C34 1.412(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N5A C33A 1.117(9) . ?
C33A C34A 1.431(9) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
N4A C31A 1.19(4) . ?
C31A C32A 1.433(10) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 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
O1 Zn1 N1 112.28(10) . . ?
O1 Zn1 N2 95.80(8) . 2_665 ?
O3 Zn1 O1 108.79(10) . . ?
O3 Zn1 N1 118.33(9) . . ?
O3 Zn1 N2 114.50(9) . 2_665 ?
N1 Zn1 N2 104.91(7) . 2_665 ?
C1 O1 Zn1 112.9(2) . . ?
C3 O3 Zn1 111.75(17) . . ?
C5 N1 Zn1 119.63(15) . . ?
C9 N1 Zn1 123.17(16) . . ?
C9 N1 C5 117.19(19) . . ?
C20 N2 Zn1 120.13(15) . 2_665 ?
C21 N2 Zn1 122.39(14) . 2_665 ?
C21 N2 C20 117.42(19) . . ?
O1 C1 O2 121.7(3) . . ?
O1 C1 C2 118.4(3) . . ?
O2 C1 C2 119.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 119.3(3) . . ?
O4 C3 O3 121.5(3) . . ?
O4 C3 C4 119.2(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C10 119.7(2) . . ?
C8 C7 C6 117.2(2) . . ?
C8 C7 C10 123.0(2) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 122.9(2) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C10 C7 123.90(19) . . ?
C11 C10 C12 123.37(19) . . ?
C12 C10 C7 112.72(18) . . ?
C10 C11 C18 122.88(19) . . ?
C10 C11 C23 123.03(19) . . ?
C23 C11 C18 114.07(18) . . ?
C13 C12 C10 119.4(2) . . ?
C17 C12 C10 121.7(2) . . ?
C17 C12 C13 118.8(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.6(3) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C11 120.56(19) . . ?
C19 C18 C22 117.1(2) . . ?
C22 C18 C11 122.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
N2 C20 C19 122.6(2) . . ?
N2 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 123.0(2) . . ?
C22 C21 H21 118.5 . . ?
C18 C22 H22 120.2 . . ?
C21 C22 C18 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C11 121.9(2) . . ?
C28 C23 C11 119.5(2) . . ?
C28 C23 C24 118.6(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 121.3(3) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
N3 C29 C30 179.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 169.0(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 156(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5A C33A C34A 142(3) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N4A C31A C32A 169(5) . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
Zn1 O1 C1 O2 10.8(5) . . . . ?
Zn1 O1 C1 C2 -169.1(3) . . . . ?
Zn1 O3 C3 O4 -2.5(4) . . . . ?
Zn1 O3 C3 C4 179.6(3) . . . . ?
Zn1 N1 C5 C6 -179.3(2) . . . . ?
Zn1 N1 C9 C8 178.38(19) . . . . ?
Zn1 N2 C20 C19 176.61(19) 2_665 . . . ?
Zn1 N2 C21 C22 -177.47(19) 2_665 . . . ?
N1 C5 C6 C7 0.6(4) . . . . ?
N2 C21 C22 C18 1.2(4) . . . . ?
C5 N1 C9 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C10 -177.2(2) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C10 C11 -122.7(3) . . . . ?
C6 C7 C10 C12 56.7(3) . . . . ?
C7 C8 C9 N1 1.2(4) . . . . ?
C7 C10 C11 C18 1.4(4) . . . . ?
C7 C10 C11 C23 179.9(2) . . . . ?
C7 C10 C12 C13 62.8(3) . . . . ?
C7 C10 C12 C17 -114.9(3) . . . . ?
C8 C7 C10 C11 60.2(3) . . . . ?
C8 C7 C10 C12 -120.4(3) . . . . ?
C9 N1 C5 C6 -0.4(4) . . . . ?
C10 C7 C8 C9 176.3(2) . . . . ?
C10 C11 C18 C19 -123.9(3) . . . . ?
C10 C11 C18 C22 57.7(3) . . . . ?
C10 C11 C23 C24 60.7(3) . . . . ?
C10 C11 C23 C28 -119.7(3) . . . . ?
C10 C12 C13 C14 -178.5(3) . . . . ?
C10 C12 C17 C16 178.2(3) . . . . ?
C11 C10 C12 C13 -117.8(3) . . . . ?
C11 C10 C12 C17 64.6(3) . . . . ?
C11 C18 C19 C20 -178.3(2) . . . . ?
C11 C18 C22 C21 177.4(2) . . . . ?
C11 C23 C24 C25 179.9(2) . . . . ?
C11 C23 C28 C27 178.9(3) . . . . ?
C12 C10 C11 C18 -177.9(2) . . . . ?
C12 C10 C11 C23 0.5(4) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C12 C17 C16 0.5(4) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C12 -0.1(5) . . . . ?
C17 C12 C13 C14 -0.8(4) . . . . ?
C18 C11 C23 C24 -120.7(2) . . . . ?
C18 C11 C23 C28 58.9(3) . . . . ?
C18 C19 C20 N2 0.7(4) . . . . ?
C19 C18 C22 C21 -1.0(4) . . . . ?
C20 N2 C21 C22 -0.3(4) . . . . ?
C21 N2 C20 C19 -0.6(4) . . . . ?
C22 C18 C19 C20 0.2(4) . . . . ?
C23 C11 C18 C19 57.5(3) . . . . ?
C23 C11 C18 C22 -120.8(2) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C23 C28 C27 -1.4(4) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C28 -2.0(5) . . . . ?
C26 C27 C28 C23 2.3(5) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?

_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_hg-98
_database_code_depnum_ccdc_archive 'CCDC 2170096'
loop_
_audit_author_name
_audit_author_address
'Xuting Cai'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H48 Hg2 N4 O8, 2(C4 H8 O2)'
_chemical_formula_sum            'C64 H64 Hg2 N4 O12'
_chemical_formula_weight         1482.37
_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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.1620(12)
_cell_length_b                   21.5993(15)
_cell_length_c                   8.1568(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.374(2)
_cell_angle_gamma                90
_cell_volume                     3023.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.860
_cell_measurement_theta_min      2.497
_shelx_estimated_absorpt_T_max   0.550
_shelx_estimated_absorpt_T_min   0.483
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.7874.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11516
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.915
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2920
_reflns_number_total             3537
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.082
_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)+(0.0285P)²+6.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0795
_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. Restrained distances
 O4-C18
 1.32 with sigma of 0.02
 O4-C19
 1.46 with sigma of 0.02
 C17-C18
 1.49 with sigma of 0.02
 C19-C1A
 1.5 with sigma of 0.02
 O5-C18
 1.22 with sigma of 0.02
 O4-C17
 2.35 with sigma of 0.04
 O5-C17
 2.4 with sigma of 0.04
 O4-C1A
 2.38 with sigma of 0.04
 O4-O5
 2.24 with sigma of 0.04
 C17-C18 \\sim C19-C1A
 with sigma of 0.02
3. Restrained planarity
 O4, O5, C17, C18, C19, C1A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim C17 \\sim C18 \\sim C19 \\sim C1A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O4, O5, C17, C18, C19, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H4A(0.5) H4B(0.5) H4C(0.5) O4(0.5)
 O5(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
7.a Riding coordinates:
 C4(H4A,H4B,H4C)
7.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
7.c Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C1A(H1AA,H1AB,H1AC)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16)
7.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Hg1 Hg 0.69751(2) 0.500000 0.62077(3) 0.04639(10) Uani 1 2 d S T P . .
O1 O 0.5868(3) 0.500000 0.3939(7) 0.0858(19) Uani 1 2 d S T P . .
O2 O 0.7097(3) 0.500000 0.3467(7) 0.0793(18) Uani 1 2 d S T P . .
O3 O 0.8210(3) 0.5503(2) 0.6856(6) 0.0936(14) Uani 1 1 d . . . . .
N1 N 0.6360(2) 0.58416(16) 0.7367(4) 0.0420(9) Uani 1 1 d . . . . .
C1 C 0.6415(5) 0.500000 0.2983(9) 0.0537(17) Uani 1 2 d S T P . .
C2 C 0.6256(6) 0.500000 0.1155(10) 0.091(3) Uani 1 2 d S T P . .
H2A H 0.580401 0.475169 0.092481 0.137 Uiso 0.5 1 calc R U P A -1
H2B H 0.669696 0.483183 0.059198 0.137 Uiso 0.5 1 calc R U P A -1
H2C H 0.616457 0.541648 0.079042 0.137 Uiso 0.5 1 calc R U P A -1
C3 C 0.8559(4) 0.500000 0.6997(10) 0.061(2) Uani 1 2 d S T P . .
C4 C 0.9409(5) 0.500000 0.7327(13) 0.087(3) Uani 1 2 d S T P . .
H4A H 0.966826 0.520420 0.643844 0.130 Uiso 0.5 1 d R U P B -1
H4B H 0.951916 0.521480 0.833224 0.130 Uiso 0.5 1 d R U P B -1
H4C H 0.959166 0.458100 0.740914 0.130 Uiso 0.5 1 d R U P B -1
C5 C 0.5588(3) 0.5919(2) 0.7275(6) 0.0494(12) Uani 1 1 d . . . . .
H5 H 0.529107 0.562255 0.672915 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5213(3) 0.6421(2) 0.7954(6) 0.0523(12) Uani 1 1 d . . . . .
H6 H 0.467338 0.645345 0.787826 0.063 Uiso 1 1 calc R U . . .
C7 C 0.5637(3) 0.6875(2) 0.8748(6) 0.0446(11) Uani 1 1 d . . . . .
C8 C 0.6434(3) 0.6792(2) 0.8826(7) 0.0537(13) Uani 1 1 d . . . . .
H8 H 0.674567 0.708671 0.934323 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6770(3) 0.6276(2) 0.8141(6) 0.0523(12) Uani 1 1 d . . . . .
H9 H 0.730747 0.622836 0.822210 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5291(3) 0.7455(2) 0.9450(6) 0.0436(10) Uani 1 1 d . . . . .
C11 C 0.5641(3) 0.8030(2) 0.8764(6) 0.0459(11) Uani 1 1 d . . . . .
C12 C 0.5636(3) 0.8124(3) 0.7089(7) 0.0613(14) Uani 1 1 d . . . . .
H12 H 0.540616 0.782998 0.640805 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5961(4) 0.8642(3) 0.6411(8) 0.0741(17) Uani 1 1 d . . . . .
H13 H 0.593492 0.870167 0.528327 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6322(4) 0.9071(3) 0.7376(9) 0.0746(18) Uani 1 1 d . . . . .
H14 H 0.655694 0.941555 0.690703 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6337(3) 0.8990(3) 0.9040(9) 0.0727(17) Uani 1 1 d . . . . .
H15 H 0.657618 0.928669 0.970031 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5999(3) 0.8471(2) 0.9761(7) 0.0569(13) Uani 1 1 d . . . . .
H16 H 0.601284 0.841920 1.089326 0.068 Uiso 1 1 calc R U . . .
O4 O 0.7498(13) 0.7353(9) 0.511(3) 0.188(6) Uani 0.5 1 d D U P C -1
O5 O 0.6891(12) 0.7568(8) 0.291(2) 0.209(8) Uani 0.5 1 d D U P C -1
C17 C 0.6815(11) 0.6537(8) 0.355(3) 0.142(6) Uani 0.5 1 d D U P C -1
H17A H 0.699723 0.628331 0.444273 0.214 Uiso 0.5 1 calc R U P C -1
H17B H 0.625743 0.651424 0.348542 0.214 Uiso 0.5 1 calc R U P C -1
H17C H 0.703653 0.639319 0.254530 0.214 Uiso 0.5 1 calc R U P C -1
C18 C 0.7049(13) 0.7174(9) 0.384(3) 0.164(7) Uani 0.5 1 d D U P C -1
C19 C 0.7792(17) 0.7992(12) 0.542(4) 0.218(10) Uani 0.5 1 d D U P C -1
H19A H 0.813918 0.811922 0.454612 0.262 Uiso 0.5 1 calc R U P C -1
H19B H 0.736146 0.828168 0.546554 0.262 Uiso 0.5 1 calc R U P C -1
C1A C 0.8201(19) 0.7980(17) 0.695(4) 0.252(14) Uani 0.5 1 d D U P C -1
H1AA H 0.839948 0.838547 0.719097 0.378 Uiso 0.5 1 calc R U P C -1
H1AB H 0.785183 0.785368 0.780243 0.378 Uiso 0.5 1 calc R U P C -1
H1AC H 0.862601 0.769195 0.688719 0.378 Uiso 0.5 1 calc R U P C -1


_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
Hg1 O1 2.643(6) . ?
Hg1 O2 2.247(5) . ?
Hg1 O3 2.437(5) 6_565 ?
Hg1 O3 2.437(5) . ?
Hg1 N1 2.308(3) 6_565 ?
Hg1 N1 2.308(3) . ?
O1 C1 1.224(9) . ?
O2 C1 1.234(9) . ?
O3 C3 1.245(6) . ?
N1 C5 1.338(6) . ?
N1 C9 1.329(6) . ?
C1 C2 1.514(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.482(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.378(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(7) . ?
C7 C8 1.381(6) . ?
C7 C10 1.500(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C10 1.347(9) 2_657 ?
C10 C11 1.492(6) . ?
C11 C12 1.381(7) . ?
C11 C16 1.392(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(7) . ?
C16 H16 0.9300 . ?
O4 C18 1.345(17) . ?
O4 C19 1.490(18) . ?
O5 C18 1.169(16) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.451(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C1A 1.429(15) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 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
O2 Hg1 O1 51.31(19) . . ?
O2 Hg1 O3 97.43(18) . 6_565 ?
O2 Hg1 O3 97.43(18) . . ?
O2 Hg1 N1 116.98(11) . 6_565 ?
O2 Hg1 N1 116.98(11) . . ?
O3 Hg1 O1 140.55(15) 6_565 . ?
O3 Hg1 O1 140.55(15) . . ?
O3 Hg1 O3 52.9(2) 6_565 . ?
N1 Hg1 O1 87.60(13) 6_565 . ?
N1 Hg1 O1 87.60(12) . . ?
N1 Hg1 O3 87.69(14) 6_565 6_565 ?
N1 Hg1 O3 87.69(15) . . ?
N1 Hg1 O3 131.43(16) . 6_565 ?
N1 Hg1 O3 131.43(16) 6_565 . ?
N1 Hg1 N1 103.93(18) . 6_565 ?
C1 O1 Hg1 84.0(5) . . ?
C1 O2 Hg1 102.9(5) . . ?
C3 O3 Hg1 92.7(4) . . ?
C5 N1 Hg1 122.1(3) . . ?
C9 N1 Hg1 120.5(3) . . ?
C9 N1 C5 117.4(4) . . ?
O1 C1 O2 121.8(7) . . ?
O1 C1 C2 119.6(8) . . ?
O2 C1 C2 118.7(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O3 121.5(8) 6_565 . ?
O3 C3 C4 119.2(4) 6_565 . ?
O3 C3 C4 119.2(4) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 110.1 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.7(4) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C10 124.2(4) . . ?
C8 C7 C6 116.7(4) . . ?
C8 C7 C10 119.1(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
N1 C9 C8 122.9(5) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C10 C10 C7 123.5(2) 2_657 . ?
C10 C10 C11 123.5(2) 2_657 . ?
C11 C10 C7 112.9(4) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 C16 118.5(5) . . ?
C16 C11 C10 121.9(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.1(5) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 O4 C19 126.1(19) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
O4 C18 C17 123.5(19) . . ?
O5 C18 O4 115(2) . . ?
O5 C18 C17 122(2) . . ?
O4 C19 H19A 110.3 . . ?
O4 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C1A C19 O4 107(2) . . ?
C1A C19 H19A 110.3 . . ?
C1A C19 H19B 110.3 . . ?
C19 C1A H1AA 109.5 . . ?
C19 C1A H1AB 109.5 . . ?
C19 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
Hg1 O1 C1 O2 0.000(1) . . . . ?
Hg1 O1 C1 C2 180.000(1) . . . . ?
Hg1 O2 C1 O1 0.000(1) . . . . ?
Hg1 O2 C1 C2 180.000(1) . . . . ?
Hg1 O3 C3 O3 -2.8(9) . . . 6_565 ?
Hg1 O3 C3 C4 176.7(7) . . . . ?
Hg1 N1 C5 C6 -179.7(4) . . . . ?
Hg1 N1 C9 C8 178.7(4) . . . . ?
N1 C5 C6 C7 1.1(8) . . . . ?
C5 N1 C9 C8 -0.4(7) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C5 C6 C7 C10 176.7(5) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C6 C7 C10 C10 55.7(9) . . . 2_657 ?
C6 C7 C10 C11 -122.6(5) . . . . ?
C7 C8 C9 N1 0.8(8) . . . . ?
C7 C10 C11 C12 56.1(6) . . . . ?
C7 C10 C11 C16 -121.8(5) . . . . ?
C8 C7 C10 C10 -127.1(7) . . . 2_657 ?
C8 C7 C10 C11 54.6(6) . . . . ?
C9 N1 C5 C6 -0.6(7) . . . . ?
C10 C7 C8 C9 -177.7(5) . . . . ?
C10 C10 C11 C12 -122.2(7) 2_657 . . . ?
C10 C10 C11 C16 59.9(9) 2_657 . . . ?
C10 C11 C12 C13 -179.1(5) . . . . ?
C10 C11 C16 C15 178.1(5) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C12 C11 C16 C15 0.1(8) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
C16 C11 C12 C13 -1.1(8) . . . . ?
C18 O4 C19 C1A 176.3(14) . . . . ?
C19 O4 C18 O5 1(2) . . . . ?
C19 O4 C18 C17 176.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
