# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_20180272-zghy-1_0m
_database_code_depnum_ccdc_archive 'CCDC 1834432'
loop_
_audit_author_name
_audit_author_address
'ziao zong' 'Ocean University of China'
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2018-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H32 N8 Ni2 O16), 2(C4 H9 N O)'
_chemical_formula_sum            'C38 H34 N6 Ni O10'
_chemical_formula_weight         793.42
_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'
Ni Ni 0.3393 1.1124 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.951(5)
_cell_length_b                   10.686(2)
_cell_length_c                   16.444(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.415(4)
_cell_angle_gamma                90
_cell_volume                     3547.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2168
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0792 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.8964. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14446
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2795
_reflns_number_total             3621
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.577
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3621
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.071
_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)+(0.0440P)²+6.6610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1256
_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. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C7(H7), C13(H13), C2(H2), C5(H5), C4(H4), C3(H3)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
Ni1 Ni 0.5000 0.21073(5) 0.7500 0.01399(16) Uani 1 2 d S T P . .
O4 O 0.55984(12) 0.77127(18) 0.39494(15) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.55121(11) 1.07106(18) 0.72146(15) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.58435(14) 0.96303(19) 0.45718(16) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.58128(13) 0.9226(2) 0.83006(16) 0.0313(6) Uani 1 1 d . . . . .
N1 N 0.58369(13) 0.5188(2) 0.68161(18) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.55856(13) 0.3439(2) 0.73328(17) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.57664(15) 0.6476(3) 0.6519(2) 0.0164(6) Uani 1 1 d . . . . .
C12 C 0.57128(15) 0.8059(3) 0.5454(2) 0.0157(6) Uani 1 1 d . . . . .
C9 C 0.57423(16) 0.7383(3) 0.7108(2) 0.0182(7) Uani 1 1 d . . . . .
H9 H 0.5761 0.7145 0.7677 0.022 Uiso 1 1 calc R . . . .
C14 C 0.57122(16) 0.8466(3) 0.4580(2) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.56734(15) 0.8969(3) 0.6033(2) 0.0163(6) Uani 1 1 d . . . . .
H11 H 0.5634 0.9826 0.5861 0.020 Uiso 1 1 calc R . . . .
C6 C 0.62701(16) 0.3500(3) 0.7692(2) 0.0211(7) Uani 1 1 d . . . . .
C10 C 0.56906(15) 0.8635(3) 0.6862(2) 0.0169(6) Uani 1 1 d . . . . .
C7 C 0.53534(16) 0.4462(3) 0.6828(2) 0.0172(7) Uani 1 1 d . . . . .
H7 H 0.4896 0.4669 0.6506 0.021 Uiso 1 1 calc R . . . .
C13 C 0.57558(15) 0.6793(3) 0.5693(2) 0.0179(7) Uani 1 1 d . . . . .
H13 H 0.5777 0.6165 0.5300 0.021 Uiso 1 1 calc R . . . .
C15 C 0.56672(16) 0.9613(3) 0.7499(2) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.64341(16) 0.4598(3) 0.7376(2) 0.0211(7) Uani 1 1 d . . . . .
C2 C 0.70841(18) 0.4942(3) 0.7632(3) 0.0339(9) Uani 1 1 d . . . . .
H2 H 0.7184 0.5686 0.7407 0.041 Uiso 1 1 calc R . . . .
C5 C 0.67759(19) 0.2697(3) 0.8287(3) 0.0329(9) Uani 1 1 d . . . . .
H5 H 0.6678 0.1944 0.8505 0.040 Uiso 1 1 calc R . . . .
N3 N 0.7017(2) 0.3786(4) 0.5415(3) 0.0573(10) Uani 1 1 d . . . . .
C4 C 0.7418(2) 0.3033(4) 0.8544(3) 0.0449(11) Uani 1 1 d . . . . .
H4 H 0.7768 0.2500 0.8948 0.054 Uiso 1 1 calc R . . . .
O5 O 0.5979(2) 0.4271(4) 0.4498(3) 0.1121(18) Uani 1 1 d . U . . .
C3 C 0.7574(2) 0.4147(4) 0.8227(3) 0.0457(11) Uani 1 1 d . . . . .
H3 H 0.8025 0.4351 0.8428 0.055 Uiso 1 1 calc R . . . .
C18 C 0.6389(2) 0.3572(4) 0.5087(4) 0.0586(13) Uani 1 1 d . . . . .
C19 C 0.6168(3) 0.2472(5) 0.5443(5) 0.086(2) Uani 1 1 d . U . . .
H19A H 0.6316 0.1695 0.5283 0.129 Uiso 1 1 calc GR . . . .
H19B H 0.5684 0.2472 0.5162 0.129 Uiso 1 1 calc GR . . . .
H19C H 0.6360 0.2534 0.6116 0.129 Uiso 1 1 calc GR . . . .
C16 C 0.7546(3) 0.3017(6) 0.6122(4) 0.088(2) Uani 1 1 d . U . . .
H16A H 0.7707 0.3412 0.6729 0.131 Uiso 1 1 calc GR . . . .
H16B H 0.7912 0.2943 0.5976 0.131 Uiso 1 1 calc GR . . . .
H16C H 0.7373 0.2182 0.6132 0.131 Uiso 1 1 calc GR . . . .
C17 C 0.7235(4) 0.4879(5) 0.5102(5) 0.097(2) Uani 1 1 d . U . . .
H17A H 0.7485 0.4607 0.4789 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.7519 0.5400 0.5636 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.6848 0.5364 0.4672 0.146 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
Ni1 O4 2.119(2) 5_666 ?
Ni1 O4 2.119(2) 6_566 ?
Ni1 O2 2.087(2) 2_646 ?
Ni1 O2 2.087(2) 1_545 ?
Ni1 N2 2.064(2) 2_656 ?
Ni1 N2 2.064(2) . ?
O4 Ni1 2.119(2) 5_666 ?
O4 C14 1.239(4) . ?
O2 Ni1 2.087(2) 1_565 ?
O2 C15 1.251(3) . ?
O3 C14 1.282(4) . ?
O1 C15 1.265(4) . ?
N1 C8 1.444(3) . ?
N1 C7 1.361(4) . ?
N1 C1 1.386(4) . ?
N2 C6 1.392(4) . ?
N2 C7 1.322(4) . ?
C8 C9 1.390(4) . ?
C8 C13 1.388(4) . ?
C12 C14 1.500(4) . ?
C12 C11 1.395(4) . ?
C12 C13 1.399(4) . ?
C9 C10 1.387(4) . ?
C11 C10 1.391(4) . ?
C6 C1 1.406(4) . ?
C6 C5 1.400(5) . ?
C10 C15 1.499(4) . ?
C1 C2 1.393(5) . ?
C2 C3 1.377(5) . ?
C5 C4 1.373(5) . ?
N3 C18 1.296(6) . ?
N3 C16 1.469(6) . ?
N3 C17 1.457(6) . ?
C4 C3 1.412(5) . ?
O5 C18 1.231(6) . ?
C18 C19 1.504(7) . ?

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
O4 Ni1 O4 169.58(11) 6_566 5_666 ?
O2 Ni1 O4 100.66(9) 1_545 6_566 ?
O2 Ni1 O4 100.66(9) 2_646 5_666 ?
O2 Ni1 O4 86.84(9) 2_646 6_566 ?
O2 Ni1 O4 86.84(9) 1_545 5_666 ?
O2 Ni1 O2 88.67(12) 2_646 1_545 ?
N2 Ni1 O4 88.44(9) 2_656 5_666 ?
N2 Ni1 O4 84.38(9) 2_656 6_566 ?
N2 Ni1 O4 84.38(9) . 5_666 ?
N2 Ni1 O4 88.43(9) . 6_566 ?
N2 Ni1 O2 174.52(10) 2_656 1_545 ?
N2 Ni1 O2 89.49(9) . 1_545 ?
N2 Ni1 O2 174.52(10) . 2_646 ?
N2 Ni1 O2 89.49(9) 2_656 2_646 ?
N2 Ni1 N2 92.80(14) . 2_656 ?
C14 O4 Ni1 130.4(2) . 5_666 ?
C15 O2 Ni1 132.6(2) . 1_565 ?
C7 N1 C8 126.0(3) . . ?
C7 N1 C1 106.7(2) . . ?
C1 N1 C8 125.0(3) . . ?
C6 N2 Ni1 130.57(19) . . ?
C7 N2 Ni1 124.1(2) . . ?
C7 N2 C6 105.3(2) . . ?
C9 C8 N1 117.6(3) . . ?
C13 C8 N1 120.7(3) . . ?
C13 C8 C9 121.6(3) . . ?
C11 C12 C14 118.8(2) . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 C14 121.2(3) . . ?
C10 C9 C8 119.7(3) . . ?
O4 C14 O3 125.4(3) . . ?
O4 C14 C12 121.1(3) . . ?
O3 C14 C12 113.5(3) . . ?
C10 C11 C12 120.6(3) . . ?
N2 C6 C1 109.2(3) . . ?
N2 C6 C5 131.4(3) . . ?
C5 C6 C1 119.4(3) . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C15 119.7(3) . . ?
C11 C10 C15 120.8(3) . . ?
N2 C7 N1 113.1(3) . . ?
C8 C13 C12 118.5(3) . . ?
O2 C15 O1 125.7(3) . . ?
O2 C15 C10 119.4(3) . . ?
O1 C15 C10 114.9(3) . . ?
N1 C1 C6 105.7(3) . . ?
N1 C1 C2 131.2(3) . . ?
C2 C1 C6 123.0(3) . . ?
C3 C2 C1 116.5(3) . . ?
C4 C5 C6 117.8(3) . . ?
C18 N3 C16 124.5(5) . . ?
C18 N3 C17 119.7(5) . . ?
C17 N3 C16 115.7(5) . . ?
C5 C4 C3 122.0(4) . . ?
C2 C3 C4 121.2(4) . . ?
N3 C18 C19 119.3(5) . . ?
O5 C18 N3 120.2(5) . . ?
O5 C18 C19 120.5(5) . . ?

_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_419zghy31_0m_4_sq
_database_code_depnum_ccdc_archive 'CCDC 1911216'
loop_
_audit_author_name
_audit_author_address
'ziao zong' 'Ocean University of China'
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Co N2 O4'
_chemical_formula_sum            'C15 H8 Co N2 O4'
_chemical_formula_weight         339.16
_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'
Co Co 0.3494 0.9721 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9470(3)
_cell_length_b                   12.8845(4)
_cell_length_c                   13.5188(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.2070(10)
_cell_angle_gamma                90
_cell_volume                     1800.64(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4984
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.246
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.593765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 32361 reflections, Rint = 0.0655
 (20557 with I > 3sig(I), Rint = 0.0558)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3486
_reflns_number_total             4130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.993
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.039
_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)+(0.0471P)²+14.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C6(H6), C8(H8), C14(H14), C13(H13), C11(H11), C12(H12)
;
_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
Co1 Co 1.10535(5) 0.42622(4) 0.53374(4) 0.01132(16) Uani 1 1 d . . . . .
O2 O 0.9736(3) 0.1270(2) 0.8944(2) 0.0170(6) Uani 1 1 d . . . . .
O1 O 0.7998(3) 0.0235(2) 0.8461(2) 0.0159(6) Uani 1 1 d . . . . .
O3 O 0.8201(3) 0.4785(2) 0.5541(2) 0.0170(6) Uani 1 1 d . . . . .
O4 O 0.9903(3) 0.3703(2) 0.6103(2) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.2523(3) 0.3189(3) 0.5633(3) 0.0130(7) Uani 1 1 d . . . . .
N2 N 0.4570(3) 0.2665(3) 0.6061(3) 0.0132(7) Uani 1 1 d . . . . .
C2 C 0.7995(4) 0.3277(3) 0.6457(3) 0.0131(8) Uani 1 1 d . . . . .
C3 C 0.8615(4) 0.2519(3) 0.7172(3) 0.0124(8) Uani 1 1 d . . . . .
H3 H 0.953191 0.247087 0.740097 0.015 Uiso 1 1 calc R . . . .
C5 C 0.8598(4) 0.1046(3) 0.8389(3) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.3853(4) 0.2001(3) 0.5268(3) 0.0143(8) Uani 1 1 d . . . . .
C4 C 0.7903(4) 0.1825(3) 0.7559(3) 0.0130(8) Uani 1 1 d . . . . .
C15 C 0.2573(4) 0.2323(3) 0.5023(3) 0.0149(8) Uani 1 1 d . . . . .
C9 C 0.3733(4) 0.3365(3) 0.6221(3) 0.0163(8) Uani 1 1 d . . . . .
H9 H 0.398873 0.392308 0.670506 0.020 Uiso 1 1 calc R . . . .
C7 C 0.5952(4) 0.2645(3) 0.6486(3) 0.0132(8) Uani 1 1 d . . . . .
C1 C 0.8766(4) 0.3982(3) 0.5999(3) 0.0134(8) Uani 1 1 d . . . . .
C6 C 0.6559(4) 0.1871(3) 0.7195(3) 0.0141(8) Uani 1 1 d . . . . .
H6 H 0.606364 0.138107 0.742711 0.017 Uiso 1 1 calc R . . . .
C8 C 0.6657(4) 0.3353(3) 0.6118(3) 0.0138(8) Uani 1 1 d . . . . .
H8 H 0.622835 0.388236 0.563986 0.017 Uiso 1 1 calc R . . . .
C14 C 0.1602(4) 0.1833(3) 0.4223(4) 0.0203(9) Uani 1 1 d . . . . .
H14 H 0.071968 0.202382 0.406420 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1966(4) 0.1060(4) 0.3670(4) 0.0221(9) Uani 1 1 d . . . . .
H13 H 0.131969 0.071719 0.311986 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4234(4) 0.1232(4) 0.4724(3) 0.0203(9) Uani 1 1 d . . . . .
H11 H 0.511433 0.102823 0.490200 0.024 Uiso 1 1 calc R . . . .
C12 C 0.3268(5) 0.0767(4) 0.3900(4) 0.0229(9) Uani 1 1 d . . . . .
H12 H 0.349035 0.024741 0.349005 0.028 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
Co1 Co1 2.8952(10) 3_766 ?
Co1 O2 2.076(3) 4_565 ?
Co1 O1 2.044(3) 2_756 ?
Co1 O3 2.054(3) 3_766 ?
Co1 O4 2.009(3) . ?
Co1 N1 2.058(3) 1_655 ?
O2 C5 1.258(5) . ?
O1 C5 1.255(5) . ?
O3 C1 1.258(5) . ?
O4 C1 1.258(5) . ?
N1 C15 1.399(5) . ?
N1 C9 1.321(5) . ?
N2 C10 1.394(5) . ?
N2 C9 1.353(5) . ?
N2 C7 1.432(5) . ?
C2 C3 1.384(5) . ?
C2 C1 1.505(5) . ?
C2 C8 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C5 C4 1.512(5) . ?
C10 C15 1.393(6) . ?
C10 C11 1.378(6) . ?
C4 C6 1.390(6) . ?
C15 C14 1.394(6) . ?
C9 H9 0.9500 . ?
C7 C6 1.392(6) . ?
C7 C8 1.389(6) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.407(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(6) . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 Co1 71.78(8) 4_565 3_766 ?
O1 Co1 Co1 89.53(9) 2_756 3_766 ?
O1 Co1 O2 160.59(12) 2_756 4_565 ?
O1 Co1 O3 84.16(12) 2_756 3_766 ?
O1 Co1 N1 95.57(12) 2_756 1_655 ?
O3 Co1 Co1 81.49(9) 3_766 3_766 ?
O3 Co1 O2 87.85(12) 3_766 4_565 ?
O3 Co1 N1 94.59(13) 3_766 1_655 ?
O4 Co1 Co1 80.11(9) . 3_766 ?
O4 Co1 O2 89.02(12) . 4_565 ?
O4 Co1 O1 92.92(12) . 2_756 ?
O4 Co1 O3 161.39(12) . 3_766 ?
O4 Co1 N1 103.99(13) . 1_655 ?
N1 Co1 Co1 173.24(10) 1_655 3_766 ?
N1 Co1 O2 102.69(13) 1_655 4_565 ?
C5 O2 Co1 136.1(3) . 4_566 ?
C5 O1 Co1 115.5(3) . 2_746 ?
C1 O3 Co1 123.5(3) . 3_766 ?
C1 O4 Co1 127.2(3) . . ?
C15 N1 Co1 126.9(3) . 1_455 ?
C9 N1 Co1 124.5(3) . 1_455 ?
C9 N1 C15 105.4(3) . . ?
C10 N2 C7 123.5(3) . . ?
C9 N2 C10 107.1(3) . . ?
C9 N2 C7 129.0(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C8 120.2(4) . . ?
C8 C2 C1 119.7(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
O2 C5 C4 116.6(4) . . ?
O1 C5 O2 125.9(4) . . ?
O1 C5 C4 117.5(4) . . ?
C15 C10 N2 105.5(4) . . ?
C11 C10 N2 131.2(4) . . ?
C11 C10 C15 123.0(4) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C4 C3 119.8(4) . . ?
C6 C4 C5 120.4(4) . . ?
C10 C15 N1 109.2(4) . . ?
C10 C15 C14 120.0(4) . . ?
C14 C15 N1 130.6(4) . . ?
N1 C9 N2 112.7(4) . . ?
N1 C9 H9 123.6 . . ?
N2 C9 H9 123.6 . . ?
C6 C7 N2 119.4(4) . . ?
C8 C7 N2 118.9(4) . . ?
C8 C7 C6 121.5(4) . . ?
O3 C1 O4 126.7(4) . . ?
O3 C1 C2 116.6(4) . . ?
O4 C1 C2 116.7(3) . . ?
C4 C6 C7 118.9(4) . . ?
C4 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C8 C7 119.1(4) . . ?
C2 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C15 C14 H14 121.1 . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 H14 121.1 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C10 C11 H11 121.6 . . ?
C10 C11 C12 116.9(4) . . ?
C12 C11 H11 121.6 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.970
2 0 0 3.942

_platon_squeeze_details          
;
TITL 419zghy31_0m_4_a.res in P2(1)/c
CELL   10.9470   12.8845   13.5188     90.00    109.21     90.00
SPGR P21/c
# Solvent Accessible Volume =       739
# Electrons Found in S.A.V. =       209
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.442 0.503 0.224 !      12.23 eA-3
C102 0.645 0.867 0.183 !       7.32 eA-3
C103 0.124 0.416 0.182 !       7.13 eA-3
C104 0.224 0.564 0.094 !       6.73 eA-3
C105 0.765 0.536 0.812 !       5.93 eA-3
C106 0.669 1.002 0.314 !       5.54 eA-3
C107 0.263 0.437 0.216 !       5.17 eA-3
C108 0.648 0.950 0.267 !       4.78 eA-3
Q109 0.889 0.586 0.014 !       1.75 eA-3
C110 0.152 0.165 0.669 !       1.40 eA-3
C111 0.059 0.418 0.114 !       1.30 eA-3
C112 0.669 0.046 0.392 !       1.27 eA-3
C113 0.374 0.554 0.204 !       1.25 eA-3
Q114 0.413 0.390 0.689 !       1.24 eA-3
Q115 0.107 0.425 0.439 !       1.22 eA-3
Q116 0.654 0.898 0.103 !       1.19 eA-3
C117 0.686 0.703 0.701 !       1.16 eA-3
C118 0.825 0.513 0.773 !       1.14 eA-3
Q119 0.894 0.918 0.455 !       1.13 eA-3
C120 0.845 0.112 0.386 !       1.12 eA-3
Q121 0.894 0.940 0.588 !       1.09 eA-3
C122 0.423 0.122 0.772 !       1.08 eA-3
Q123 0.623 0.384 0.557 !       1.06 eA-3
C124 0.158 0.612 0.031 !       1.06 eA-3
Q125 0.245 0.526 0.035 !       1.05 eA-3
Q126 0.390 0.453 0.160 !       1.05 eA-3
Q127 0.044 0.755 0.254 !       1.03 eA-3
Q128 0.906 0.947 0.917 !       1.02 eA-3
C129 0.140 0.507 0.173 !       1.00 eA-3
Q130 0.558 0.496 0.535 !       0.99 eA-3
Q131 0.863 0.929 0.692 !       0.97 eA-3
Q132 0.234 0.634 0.133 !       0.97 eA-3
Q133 0.924 0.029 0.293 !       0.95 eA-3
Q134 0.949 0.776 0.611 !       0.92 eA-3
Q135 0.483 0.927 0.287 !       0.92 eA-3
C136 0.126 0.920 0.565 !       0.92 eA-3
C137 0.175 0.950 0.516 !       0.91 eA-3
C138 0.203 0.399 0.161 !       0.88 eA-3
Q139 0.845 0.388 0.047 !       0.87 eA-3
Q140 0.471 0.058 0.268 !       0.86 eA-3
Q141 0.471 0.433 0.763 !       0.86 eA-3
Q142 0.878 0.871 0.380 !       0.85 eA-3
Q143 0.291 0.081 0.661 !       0.84 eA-3
Q144 0.453 0.446 0.159 !       0.84 eA-3
Q145 0.229 0.980 0.467 !       0.83 eA-3
Q146 0.843 0.672 0.380 !       0.82 eA-3
Q147 0.331 0.046 0.308 !       0.81 eA-3
Q148 0.174 0.889 0.392 !       0.81 eA-3
Q149 0.639 0.981 0.637 !       0.80 eA-3
Q150 0.294 0.470 0.030 !       0.79 eA-3
C151 0.282 0.625 0.049 !       0.79 eA-3
C152 0.440 0.329 0.313 !       0.79 eA-3
Q153 0.857 0.128 0.941 !       0.79 eA-3
C154 0.670 0.941 0.159 !       0.78 eA-3
Q155 0.952 0.014 0.638 !       0.78 eA-3
Q156 0.443 0.996 0.907 !       0.78 eA-3
Q157 0.391 0.982 0.578 !       0.77 eA-3
Q158 0.453 0.507 0.918 !       0.76 eA-3
C159 0.483 0.393 0.347 !       0.76 eA-3
Q160 0.735 0.559 0.691 !       0.76 eA-3
Q161 0.050 0.076 0.121 !       0.75 eA-3
Q162 0.955 0.917 0.466 !       0.75 eA-3
Q163 0.611 0.542 0.247 !       0.74 eA-3
Q164 0.507 0.984 0.345 !       0.74 eA-3
Q165 0.684 0.839 0.124 !       0.74 eA-3
Q166 0.999 0.605 0.154 !       0.73 eA-3
Q167 0.187 0.490 0.050 !       0.73 eA-3
Q168 0.146 0.181 0.183 !       0.72 eA-3
Q169 0.404 0.861 0.097 !       0.72 eA-3
Q170 0.240 0.128 0.346 !       0.72 eA-3
Q171 0.370 0.202 0.743 !       0.72 eA-3
Q172 0.453 0.502-0.004 !       0.70 eA-3
Q173 0.935 0.905 0.261 !       0.69 eA-3
C174 0.278 0.483 0.107 !       0.69 eA-3
Q175 0.358 0.940 0.158 !       0.69 eA-3
C176 0.310 0.601 0.030 !       0.68 eA-3
Q177 0.680 0.576 0.267 !       0.67 eA-3
Q178 0.577 0.389 0.020 !       0.67 eA-3
Q179 0.015 1.008 0.285 !       0.67 eA-3
Q180 0.473 0.574 0.861 !       0.67 eA-3
C181 0.803 0.154 0.436 !       0.67 eA-3
Q182 0.267 0.283 0.109 !       0.66 eA-3
Q183 0.331 0.343 0.032 !       0.66 eA-3
Q184 0.079 0.914 0.081 !       0.65 eA-3
Q185 0.472 0.871 0.223 !       0.65 eA-3
Q186 0.785 0.606 0.296 !       0.65 eA-3
Q187 0.208 0.211 0.341 !       0.65 eA-3
Q188 0.906 0.357 0.187 !       0.65 eA-3
Q189 0.921 0.502 0.737 !       0.64 eA-3
Q190 0.503 0.367 0.018 !       0.64 eA-3
Q191 0.626 0.523 0.315 !       0.64 eA-3
Q192 0.386 0.721 0.388 !       0.63 eA-3
Q193 0.461 0.495 0.551 !       0.63 eA-3
Q194 0.138 0.983 0.070 !       0.63 eA-3
Q195 0.440 0.256 0.329 !       0.63 eA-3
Q196 0.216 0.989 0.392 !       0.62 eA-3
Q197 0.110 0.841 0.373 !       0.61 eA-3
Q198 0.610 0.373 0.232 !       0.61 eA-3
Q199 0.491 0.127 0.453 !       0.60 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.494 372 105 ' '
2 0.005 0.500 0.005 363 105 ' '

_platon_squeeze_void_probe_radius 1.20

_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_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2008172'
loop_
_audit_author_name
_audit_author_address
'Bin Zhu'
;Ocean university of china
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Cd N2 O4'
_chemical_formula_sum            'C15 H8 Cd N2 O4'
_chemical_formula_weight         392.63
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1911(4)
_cell_length_b                   13.7660(4)
_cell_length_c                   13.1938(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.2670(10)
_cell_angle_gamma                90
_cell_volume                     1930.16(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.198
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0829 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8932. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21562
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3058
_reflns_number_total             3951
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.557
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.052
_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)+(0.0311P)²+1.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0780
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C5(H5), C3(H3), C7(H7), C15(H15), C13(H13), C14(H14)
;
_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
Cd1 Cd 1.11465(2) 0.57504(2) 0.53519(2) 0.01949(9) Uani 1 1 d . . . . .
O4 O 0.7961(2) 0.96873(18) 0.8363(2) 0.0303(6) Uani 1 1 d . . . . .
O2 O 0.8137(2) 0.52722(19) 0.5639(2) 0.0330(6) Uani 1 1 d . . . . .
O1 O 0.9824(2) 0.6250(2) 0.6181(2) 0.0363(7) Uani 1 1 d . . . . .
O3 O 0.9687(2) 0.87551(19) 0.8837(2) 0.0331(6) Uani 1 1 d . . . . .
N1 N 0.4629(3) 0.7390(2) 0.6064(2) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.2665(3) 0.6852(2) 0.5666(2) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.1699(3) 0.8112(3) 0.4252(3) 0.0302(9) Uani 1 1 d . . . . .
H12 H 0.085230 0.789991 0.409548 0.036 Uiso 1 1 calc R . . . .
C2 C 0.7958(3) 0.6749(3) 0.6475(3) 0.0221(8) Uani 1 1 d . . . . .
C6 C 0.7887(3) 0.8178(2) 0.7505(3) 0.0202(7) Uani 1 1 d . . . . .
C10 C 0.2671(3) 0.7670(2) 0.5047(3) 0.0236(8) Uani 1 1 d . . . . .
C11 C 0.3904(3) 0.8012(2) 0.5278(3) 0.0232(8) Uani 1 1 d . . . . .
C4 C 0.5976(3) 0.7409(3) 0.6475(3) 0.0213(8) Uani 1 1 d . . . . .
C9 C 0.3852(3) 0.6712(3) 0.6248(3) 0.0239(8) Uani 1 1 d . . . . .
H9 H 0.412543 0.619168 0.673895 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6574(3) 0.8155(3) 0.7142(3) 0.0234(8) Uani 1 1 d . . . . .
H5 H 0.610023 0.864401 0.735106 0.028 Uiso 1 1 calc R . . . .
C1 C 0.8705(3) 0.6026(3) 0.6066(3) 0.0259(8) Uani 1 1 d . . . . .
C3 C 0.6647(3) 0.6704(3) 0.6140(3) 0.0249(8) Uani 1 1 d . . . . .
H3 H 0.621995 0.619375 0.568529 0.030 Uiso 1 1 calc R . . . .
C7 C 0.8567(3) 0.7488(2) 0.7156(3) 0.0215(8) Uani 1 1 d . . . . .
H7 H 0.945971 0.752087 0.738446 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8566(3) 0.8939(3) 0.8298(3) 0.0235(8) Uani 1 1 d . . . . .
C15 C 0.4221(4) 0.8779(3) 0.4722(3) 0.0315(9) Uani 1 1 d . . . . .
H15 H 0.506299 0.900270 0.488522 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2016(4) 0.8871(3) 0.3699(3) 0.0374(10) Uani 1 1 d . . . . .
H13 H 0.137354 0.918400 0.314790 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3264(4) 0.9191(3) 0.3933(3) 0.0382(10) Uani 1 1 d . . . . .
H14 H 0.344644 0.970910 0.352935 0.046 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 Cd1 3.1972(5) 3_766 ?
Cd1 O4 2.225(2) 2_746 ?
Cd1 O2 2.234(2) 3_766 ?
Cd1 O1 2.208(2) . ?
Cd1 O3 2.254(2) 4_575 ?
Cd1 N2 2.218(3) 1_655 ?
O4 C8 1.250(4) . ?
O2 C1 1.254(4) . ?
O1 C1 1.252(4) . ?
O3 C8 1.258(4) . ?
N1 C11 1.394(4) . ?
N1 C4 1.433(4) . ?
N1 C9 1.348(4) . ?
N2 C10 1.392(4) . ?
N2 C9 1.323(4) . ?
C12 C10 1.392(5) . ?
C12 C13 1.384(5) . ?
C2 C1 1.505(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.386(5) . ?
C6 C5 1.395(5) . ?
C6 C7 1.384(5) . ?
C6 C8 1.507(5) . ?
C10 C11 1.399(5) . ?
C11 C15 1.392(5) . ?
C4 C5 1.381(5) . ?
C4 C3 1.383(5) . ?
C15 C14 1.361(5) . ?
C13 C14 1.404(5) . ?

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
O4 Cd1 Cd1 85.65(7) 2_746 3_766 ?
O4 Cd1 O2 82.73(10) 2_746 3_766 ?
O4 Cd1 O3 154.39(10) 2_746 4_575 ?
O2 Cd1 Cd1 79.94(7) 3_766 3_766 ?
O2 Cd1 O3 87.97(10) 3_766 4_575 ?
O1 Cd1 Cd1 75.14(7) . 3_766 ?
O1 Cd1 O4 92.19(10) . 2_746 ?
O1 Cd1 O2 154.88(10) . 3_766 ?
O1 Cd1 O3 86.17(10) . 4_575 ?
O1 Cd1 N2 106.73(10) . 1_655 ?
O3 Cd1 Cd1 69.21(7) 4_575 3_766 ?
N2 Cd1 Cd1 173.96(8) 1_655 3_766 ?
N2 Cd1 O4 99.94(10) 1_655 2_746 ?
N2 Cd1 O2 98.39(10) 1_655 3_766 ?
N2 Cd1 O3 105.02(10) 1_655 4_575 ?
C8 O4 Cd1 118.1(2) . 2_756 ?
C1 O2 Cd1 124.1(2) . 3_766 ?
C1 O1 Cd1 131.6(2) . . ?
C8 O3 Cd1 139.2(2) . 4_576 ?
C11 N1 C4 124.6(3) . . ?
C9 N1 C11 107.6(3) . . ?
C9 N1 C4 127.3(3) . . ?
C10 N2 Cd1 126.0(2) . 1_455 ?
C9 N2 Cd1 125.4(2) . 1_455 ?
C9 N2 C10 105.7(3) . . ?
C13 C12 C10 117.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 120.2(3) . . ?
C7 C2 C3 119.5(3) . . ?
C5 C6 C8 120.1(3) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C8 119.9(3) . . ?
N2 C10 C11 109.3(3) . . ?
C12 C10 N2 130.5(3) . . ?
C12 C10 C11 120.1(3) . . ?
N1 C11 C10 105.0(3) . . ?
N1 C11 C15 132.3(3) . . ?
C15 C11 C10 122.5(3) . . ?
C5 C4 N1 119.9(3) . . ?
C3 C4 N1 118.6(3) . . ?
C3 C4 C5 121.4(3) . . ?
N2 C9 N1 112.4(3) . . ?
C4 C5 C6 119.0(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 O2 127.2(3) . . ?
O1 C1 C2 116.1(3) . . ?
C4 C3 C2 119.4(3) . . ?
C6 C7 C2 120.7(3) . . ?
O4 C8 O3 126.3(3) . . ?
O4 C8 C6 117.0(3) . . ?
O3 C8 C6 116.6(3) . . ?
C14 C15 C11 116.7(3) . . ?
C12 C13 C14 121.5(4) . . ?
C15 C14 C13 121.9(4) . . ?

_platon_squeeze_details          
;
TITL 2_0m_a.res in P2(1)/c
CELL   11.1911   13.7660   13.1938     90.00    108.27     90.00
SPGR P21/c
# Solvent Accessible Volume =       830
# Electrons Found in S.A.V. =       182
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.550 1.005 0.260 !       8.78 eA-3
C102 0.235 0.522 0.173 !       4.82 eA-3
C103 0.358 0.628 0.311 !       4.71 eA-3
C104 0.651 0.038 0.271 !       4.68 eA-3
C105 0.123 0.565 0.176 !       4.47 eA-3
C106 0.761 0.921 0.412 !       4.43 eA-3
C107 0.330 0.500 0.186 !       3.63 eA-3
Q108 0.654 0.112 0.101 !       1.12 eA-3
Q109 0.638 0.872 0.078 !       1.02 eA-3
Q110 0.044 0.244 0.262 !       1.00 eA-3
Q111 0.247 0.039 0.536 !       1.00 eA-3
C112 0.798 0.119 0.323 !       0.97 eA-3
Q113 0.909 0.267 0.084 !       0.95 eA-3
Q114 0.488 0.893 0.471 !       0.94 eA-3
Q115 0.417 0.908 0.165 !       0.93 eA-3
Q116 0.674 0.486 0.923 !       0.91 eA-3
Q117 0.592 0.639 0.234 !       0.90 eA-3
C118 0.345 0.080 0.651 !       0.88 eA-3
C119 0.571 0.171 0.189 !       0.87 eA-3
Q120 0.658 0.687 0.232 !       0.82 eA-3
C121 0.281 0.157 0.572 !       0.79 eA-3
Q122 0.670 0.451 0.669 !       0.79 eA-3
Q123 0.360 0.960 0.383 !       0.75 eA-3
Q124 0.828 0.728 0.236 !       0.71 eA-3
C125 0.953 0.110 0.336 !       0.70 eA-3
C126 0.773 0.590 0.980 !       0.69 eA-3
Q127 0.315 0.899 0.412 !       0.69 eA-3
Q128 0.375 0.012 0.789 !       0.68 eA-3
C129 0.484 0.018 0.091 !       0.68 eA-3
Q130 0.481 0.503 0.910 !       0.66 eA-3
Q131 0.534 0.008 0.816 !       0.66 eA-3
Q132 0.114 0.917 0.328 !       0.66 eA-3
Q133 0.498 0.915 0.219 !       0.65 eA-3
C134 0.563 0.091 0.092 !       0.65 eA-3
Q135 0.562 0.487 0.484 !       0.64 eA-3
C136 0.869 0.549 0.869 !       0.64 eA-3
Q137 0.626 0.372 0.159 !       0.64 eA-3
Q138 0.346 0.095 0.257 !       0.64 eA-3
Q139 0.761 0.721 0.044 !       0.64 eA-3
Q140 0.327 0.753 0.350 !       0.63 eA-3
Q141 0.113 0.107 0.882 !       0.63 eA-3
Q142 0.689 0.568 0.307 !       0.63 eA-3
Q143 0.907 0.355 0.976 !       0.62 eA-3
Q144 0.712 0.222 0.449 !       0.62 eA-3
Q145 0.374 0.029 0.264 !       0.62 eA-3
Q146 0.816 0.673 0.604 !       0.62 eA-3
Q147 0.424 0.708 0.879 !       0.62 eA-3
Q148 0.622 0.522 0.524 !       0.62 eA-3
Q149 0.029 0.360 0.372 !       0.62 eA-3
Q150 0.504 0.252 0.379 !       0.61 eA-3
Q151 0.563 0.884 0.524 !       0.61 eA-3
Q152 0.344 0.976 0.302 !       0.61 eA-3
Q153 0.278 0.716 0.291 !       0.61 eA-3
Q154 0.253 0.549-0.005 !       0.60 eA-3
Q155 0.154 0.905 0.299 !       0.60 eA-3
Q156 0.719 0.748 0.397 !       0.60 eA-3
Q157 0.841 0.388 0.104 !       0.59 eA-3
Q158 0.609 0.511 0.884 !       0.59 eA-3
C159 0.185 0.643 0.295 !       0.59 eA-3
Q160 0.656 0.895 0.231 !       0.59 eA-3
Q161 0.801 0.640 0.288 !       0.59 eA-3
Q162 0.397 0.027 0.137 !       0.59 eA-3
Q163 0.234 0.902 0.397 !       0.58 eA-3
Q164 0.498 0.766 0.438 !       0.58 eA-3
Q165 0.563 0.508 0.566 !       0.58 eA-3
Q166 0.770 0.108 0.394 !       0.58 eA-3
Q167 0.887 0.202 0.662 !       0.58 eA-3
Q168 0.844 0.760 0.184 !       0.57 eA-3
Q169 0.974 0.638 0.364 !       0.57 eA-3
C170 0.413 0.542 0.380 !       0.57 eA-3
C171 0.035 0.112 0.464 !       0.57 eA-3
Q172 0.906 0.814 0.344 !       0.57 eA-3
Q173 1.002 0.593 0.264 !       0.57 eA-3
Q174 0.421 0.059 0.216 !       0.57 eA-3
Q175 0.390 0.123 0.506 !       0.56 eA-3
Q176 0.246 0.874 0.050 !       0.55 eA-3
Q177 1.000 0.963 0.173 !       0.55 eA-3
Q178 1.002 0.843 0.428 !       0.55 eA-3
Q179 0.670 0.943 0.490 !       0.55 eA-3
Q180 0.719 0.357 0.172 !       0.55 eA-3
Q181 0.266 0.333 0.176 !       0.54 eA-3
Q182 0.797 0.801 0.483 !       0.54 eA-3
Q183 0.360 0.800 0.126 !       0.54 eA-3
Q184 0.161 0.819 0.428 !       0.54 eA-3
Q185 0.186 0.826 0.528 !       0.54 eA-3
Q186 0.389 0.114 0.611 !       0.53 eA-3
Q187 0.487 0.287 0.300 !       0.53 eA-3
Q188 0.407 0.829 0.690 !       0.53 eA-3
Q189 0.525 0.065 0.737 !       0.53 eA-3
Q190 0.966 1.007 0.272 !       0.53 eA-3
Q191 0.311 0.162 0.102 !       0.53 eA-3
Q192 0.172 0.485 0.720 !       0.52 eA-3
Q193 0.362 0.998 0.057 !       0.52 eA-3
Q194 0.505 0.501 0.846 !       0.52 eA-3
Q195 0.411 0.379 0.590 !       0.52 eA-3
Q196 0.762 0.519 0.328 !       0.52 eA-3
Q197 0.360 0.677 0.442 !       0.52 eA-3
Q198 0.797 0.685 0.144 !       0.52 eA-3
Q199 0.482 0.913 0.014 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.461 -0.010 833 183 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2008119'
loop_
_audit_author_name
_audit_author_address
'Bin Zhu'
;Ocean university of china
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 N4 O8 Zn2, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H28 N4 O10 Zn2'
_chemical_formula_weight         783.34
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6550(6)
_cell_length_b                   10.8019(3)
_cell_length_c                   15.3693(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.4690(10)
_cell_angle_gamma                90
_cell_volume                     3409.95(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8489
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.334
_cell_measurement_theta_min      2.715
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0743 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.9182. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3293
_reflns_number_total             6982
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.508
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     650
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0458
_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)+(0.0212P)²+12.8079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C31-C0AA \\sim C32-C31
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C21) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C3(0.65) H3(0.65) H6A(0.75) H6B(0.25) C5(0.65) H5(0.65) C4(0.65)
 H4(0.65) HA(0.75) HB(0.75) HC(0.25) HD(0.25) C32(0.75) HE(0.75) HF(0.75)
 HG(0.75) C0AA(0.25) HN(0.25) HO(0.25) HP(0.25) C2AA(0.35) H2AA(0.35)
 C3AA(0.35) H3AA(0.35) C1AA(0.35) H1AA(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C31(HA,HB), C31(HC,HD), C33(HL,HM)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C12(H12), C9(H9), C29(H29), C24(H24), C27(H27), C1(H1), C14(H14),
 C20(H20), C19(H19), C3(H3), C6(H6A), C6(H6B), C5(H5), C18(H18), C17(H17),
 C4(H4), C2AA(H2AA), C3AA(H3AA), C1AA(H1AA)
6.c Idealised Me refined as rotating group:
 C32(HE,HF,HG), C34(HI,HJ,HK), C0AA(HN,HO,HP)
6.d Idealised tetrahedral OH refined as rotating group:
 O5(H), O6(HH)
;
_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 0.05178(3) 0.89989(7) 0.52209(5) 0.01490(18) Uani 1 1 d . U . . .
Zn2 Zn -0.44822(3) 0.60013(7) 0.02205(5) 0.01463(18) Uani 1 1 d . U . . .
O1 O -0.0085(2) 0.8353(4) 0.4024(3) 0.0276(11) Uani 1 1 d . U . . .
O2 O -0.0892(2) 0.9752(4) 0.3753(3) 0.0307(12) Uani 1 1 d . U . . .
O3 O -0.0132(2) 0.6510(4) 0.0872(3) 0.0313(12) Uani 1 1 d . U . . .
O8 O 0.4866(2) 0.8495(4) 0.5878(3) 0.0310(12) Uani 1 1 d . U . . .
N3 N 0.1264(2) 0.7774(5) 0.5614(4) 0.0208(12) Uani 1 1 d . U . . .
O9 O 0.4905(2) 0.6625(4) 0.9019(3) 0.0302(12) Uani 1 1 d . U . . .
O4 O -0.0942(2) 0.5120(4) 0.0528(3) 0.0306(12) Uani 1 1 d . U . . .
O10 O 0.4106(2) 0.5237(4) 0.8761(3) 0.0331(13) Uani 1 1 d . U . . .
N1 N -0.3742(2) 0.7201(5) 0.0629(4) 0.0173(12) Uani 1 1 d . U . . .
O7 O 0.4062(2) 0.9899(4) 0.5526(3) 0.0305(12) Uani 1 1 d . U . . .
N4 N 0.2300(2) 0.7226(5) 0.6191(4) 0.0214(12) Uani 1 1 d . U . . .
N2 N -0.2706(2) 0.7775(5) 0.1193(4) 0.0200(12) Uani 1 1 d . U . . .
C15 C -0.0622(3) 0.8818(7) 0.3563(4) 0.0240(16) Uani 1 1 d . U . . .
C22 C 0.1877(3) 0.8162(6) 0.5967(4) 0.0197(14) Uani 1 1 d . U . . .
H22 H 0.199844 0.900925 0.604996 0.024 Uiso 1 1 calc R . . . .
C12 C -0.0670(3) 0.7449(6) 0.2212(4) 0.0227(16) Uani 1 1 d . U . . .
H12 H -0.020822 0.740613 0.242471 0.027 Uiso 1 1 calc R . . . .
C9 C -0.1690(3) 0.6916(6) 0.1096(4) 0.0221(15) Uani 1 1 d . U . . .
H9 H -0.192876 0.648095 0.055758 0.027 Uiso 1 1 calc R . . . .
C29 C 0.3329(3) 0.6709(6) 0.7343(4) 0.0221(15) Uani 1 1 d . U . . .
H29 H 0.310445 0.619170 0.764180 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3301(3) 0.8075(6) 0.6081(5) 0.0246(16) Uani 1 1 d . U . . .
H24 H 0.306033 0.850945 0.554290 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4326(3) 0.7561(6) 0.7236(4) 0.0244(16) Uani 1 1 d . U . . .
H27 H 0.478430 0.766352 0.748324 0.029 Uiso 1 1 calc R . . . .
C13 C -0.0994(3) 0.8152(6) 0.2684(4) 0.0216(15) Uani 1 1 d . U . . .
C1 C -0.3143(3) 0.6832(6) 0.0967(4) 0.0220(15) Uani 1 1 d . U . . .
H1 H -0.302116 0.598450 0.104845 0.026 Uiso 1 1 calc R . . . .
C8 C -0.2011(3) 0.7650(6) 0.1538(5) 0.0232(15) Uani 1 1 d . U . . .
C16 C 0.1302(3) 0.6517(6) 0.5605(5) 0.0288(17) Uani 1 1 d . U . . .
C11 C -0.0671(3) 0.6082(7) 0.0904(4) 0.0240(15) Uani 1 1 d . U . . .
C14 C -0.1670(3) 0.8283(6) 0.2345(4) 0.0228(15) Uani 1 1 d . U . . .
H14 H -0.189423 0.878784 0.265267 0.027 Uiso 1 1 calc R . . . .
C23 C 0.2996(3) 0.7341(6) 0.6566(4) 0.0199(14) Uani 1 1 d . U . . .
C26 C 0.4336(3) 0.8901(6) 0.5898(4) 0.0217(15) Uani 1 1 d . U . . .
C21 C 0.1941(3) 0.6123(6) 0.5959(4) 0.0211(14) Uani 1 1 d . U . . .
C10 C -0.1020(3) 0.6805(6) 0.1426(4) 0.0208(15) Uani 1 1 d . U . . .
C25 C 0.3988(3) 0.8142(6) 0.6428(5) 0.0247(16) Uani 1 1 d . U . . .
C28 C 0.4002(3) 0.6831(6) 0.7689(4) 0.0226(15) Uani 1 1 d . U . . .
C7 C -0.3049(3) 0.8862(6) 0.0960(5) 0.0274(16) Uani 1 1 d . U . . .
C2 C -0.3708(3) 0.8517(6) 0.0592(5) 0.0277(16) Uani 1 1 d . U . . .
C30 C 0.4363(3) 0.6183(6) 0.8556(5) 0.0223(15) Uani 1 1 d . U . . .
C20 C 0.2139(4) 0.4881(6) 0.6017(6) 0.043(2) Uani 1 1 d . U . . .
H20 H 0.258256 0.464592 0.626590 0.051 Uiso 1 1 calc R . . . .
C19 C 0.1661(4) 0.4046(8) 0.5699(6) 0.060(2) Uani 1 1 d . U . . .
H19 H 0.176964 0.319171 0.573942 0.072 Uiso 1 1 calc R . . . .
C3 C -0.4178(4) 0.9373(8) 0.0133(6) 0.0171(18) Uani 0.65 1 d . U P A 1
H3 H -0.461123 0.912601 -0.018950 0.021 Uiso 0.65 1 calc R . P A 1
C6 C -0.2859(3) 1.0085(7) 0.1018(5) 0.0355(17) Uani 1 1 d . U . . .
H6A H -0.242685 1.033219 0.134878 0.043 Uiso 0.75 1 calc R . P B 1
H6B H -0.242810 1.033662 0.106976 0.043 Uiso 0.25 1 calc R . P C 2
C5 C -0.3341(5) 1.0952(10) 0.0560(7) 0.026(2) Uani 0.65 1 d . U P A 1
H5 H -0.322104 1.179149 0.052027 0.031 Uiso 0.65 1 calc R . P A 1
C18 C 0.0997(5) 0.4398(9) 0.5304(7) 0.074(3) Uani 1 1 d . U . . .
H18 H 0.067683 0.377784 0.506387 0.088 Uiso 1 1 calc R . . . .
C17 C 0.0809(4) 0.5629(8) 0.5262(6) 0.056(2) Uani 1 1 d . U . . .
H17 H 0.036470 0.586422 0.501259 0.068 Uiso 1 1 calc R . . . .
C4 C -0.3989(4) 1.0599(8) 0.0166(7) 0.0232(19) Uani 0.65 1 d . U P A 1
H4 H -0.430816 1.121557 -0.008596 0.028 Uiso 0.65 1 calc R . P A 1
O5 O 0.2063(2) 0.8947(5) 0.4064(4) 0.0540(15) Uani 1 1 d . U . . .
H H 0.176720 0.920868 0.426219 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.1788(5) 0.8303(12) 0.3257(7) 0.089(4) Uani 1 1 d D U . . .
HA H 0.162146 0.891284 0.275653 0.107 Uiso 0.75 1 calc R . P D 1
HB H 0.213702 0.782611 0.312188 0.107 Uiso 0.75 1 calc R . P D 1
HC H 0.204569 0.851756 0.284933 0.107 Uiso 0.25 1 calc R . P E 2
HD H 0.186911 0.741505 0.340976 0.107 Uiso 0.25 1 calc R . P E 2
C32 C 0.1293(6) 0.7504(12) 0.3234(8) 0.071(4) Uani 0.75 1 d D U P F 1
HE H 0.147334 0.675487 0.358123 0.107 Uiso 0.75 1 calc GR . P F 1
HF H 0.105902 0.728219 0.259613 0.107 Uiso 0.75 1 calc GR . P F 1
HG H 0.099222 0.790277 0.350759 0.107 Uiso 0.75 1 calc GR . P F 1
O6 O -0.2926(3) 0.8910(7) 0.4053(5) 0.080(2) Uani 1 1 d . U . . .
HH H -0.316144 0.951392 0.408760 0.121 Uiso 1 1 calc GR . . . .
C34 C -0.3713(4) 0.7272(10) 0.3221(7) 0.089(3) Uani 1 1 d . U . . .
HI H -0.381788 0.682470 0.263756 0.133 Uiso 1 1 calc GR . . . .
HJ H -0.410906 0.765351 0.327796 0.133 Uiso 1 1 calc GR . . . .
HK H -0.353435 0.669240 0.372951 0.133 Uiso 1 1 calc GR . . . .
C33 C -0.3214(5) 0.8271(10) 0.3250(7) 0.081(3) Uani 1 1 d . U . . .
HL H -0.286108 0.788274 0.306399 0.097 Uiso 1 1 calc R . . . .
HM H -0.342631 0.888804 0.277255 0.097 Uiso 1 1 calc R . . . .
C0AA C 0.1159(10) 0.840(3) 0.274(2) 0.058(6) Uani 0.25 1 d D U P F 2
HN H 0.088588 0.799563 0.306417 0.087 Uiso 0.25 1 calc GR . P F 2
HO H 0.109262 0.798716 0.215253 0.087 Uiso 0.25 1 calc GR . P F 2
HP H 0.103851 0.927089 0.264312 0.087 Uiso 0.25 1 calc GR . P F 2
C2AA C -0.4018(8) 1.0580(15) 0.0743(12) 0.030(3) Uani 0.35 1 d . U P A 2
H2AA H -0.434719 1.119566 0.062881 0.036 Uiso 0.35 1 calc R . P A 2
C3AA C -0.4211(8) 0.9334(15) 0.0648(12) 0.026(3) Uani 0.35 1 d . U P A 2
H3AA H -0.463319 0.906237 0.062252 0.031 Uiso 0.35 1 calc R . P A 2
C1AA C -0.3378(9) 1.0961(18) 0.0994(13) 0.029(3) Uani 0.35 1 d . U P A 2
H1AA H -0.327291 1.180234 0.115317 0.035 Uiso 0.35 1 calc R . 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 Zn1 3.0337(14) 3_576 ?
Zn1 O1 2.013(4) . ?
Zn1 O2 2.038(4) 3_576 ?
Zn1 O3 2.044(4) 4_576 ?
Zn1 N3 2.027(5) . ?
Zn1 O4 2.075(4) 2 ?
Zn2 Zn2 3.0340(14) 3_465 ?
Zn2 O8 2.052(4) 4_475 ?
Zn2 O9 2.018(4) 1_454 ?
Zn2 O10 2.023(4) 3_566 ?
Zn2 N1 2.001(5) . ?
Zn2 O7 2.055(4) 2_545 ?
O1 C15 1.260(7) . ?
O2 C15 1.247(7) . ?
O3 C11 1.270(7) . ?
O8 C26 1.239(7) . ?
N3 C22 1.331(7) . ?
N3 C16 1.362(8) . ?
O9 C30 1.259(7) . ?
O4 C11 1.242(7) . ?
O10 C30 1.251(7) . ?
N1 C1 1.298(7) . ?
N1 C2 1.426(8) . ?
O7 C26 1.276(7) . ?
N4 C22 1.335(7) . ?
N4 C23 1.438(7) . ?
N4 C21 1.405(7) . ?
N2 C1 1.357(7) . ?
N2 C8 1.435(7) . ?
N2 C7 1.374(8) . ?
C15 C13 1.517(8) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(8) . ?
C12 C10 1.392(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(8) . ?
C9 C10 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C23 1.366(8) . ?
C29 C28 1.389(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(8) . ?
C24 C25 1.414(8) . ?
C27 H27 0.9500 . ?
C27 C25 1.377(9) . ?
C27 C28 1.382(8) . ?
C13 C14 1.397(8) . ?
C1 H1 0.9500 . ?
C8 C14 1.403(8) . ?
C16 C21 1.384(8) . ?
C16 C17 1.407(10) . ?
C11 C10 1.486(8) . ?
C14 H14 0.9500 . ?
C26 C25 1.514(8) . ?
C21 C20 1.402(9) . ?
C28 C30 1.489(9) . ?
C7 C2 1.408(9) . ?
C7 C6 1.379(9) . ?
C2 C3 1.391(10) . ?
C2 C3AA 1.426(16) . ?
C20 H20 0.9500 . ?
C20 C19 1.342(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.424(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(12) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 C5 1.413(12) . ?
C6 C1AA 1.46(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.394(13) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(12) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
O5 H 0.8400 . ?
O5 C31 1.382(10) . ?
C31 HA 0.9900 . ?
C31 HB 0.9900 . ?
C31 HC 0.9900 . ?
C31 HD 0.9900 . ?
C31 C32 1.368(13) . ?
C31 C0AA 1.345(18) . ?
C32 HE 0.9800 . ?
C32 HF 0.9800 . ?
C32 HG 0.9800 . ?
O6 HH 0.8400 . ?
O6 C33 1.379(10) . ?
C34 HI 0.9800 . ?
C34 HJ 0.9800 . ?
C34 HK 0.9800 . ?
C34 C33 1.518(12) . ?
C33 HL 0.9900 . ?
C33 HM 0.9900 . ?
C0AA HN 0.9800 . ?
C0AA HO 0.9800 . ?
C0AA HP 0.9800 . ?
C2AA H2AA 0.9500 . ?
C2AA C3AA 1.40(2) . ?
C2AA C1AA 1.38(2) . ?
C3AA H3AA 0.9500 . ?
C1AA H1AA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 Zn1 79.84(13) . 3_576 ?
O1 Zn1 O2 156.96(19) . 3_576 ?
O1 Zn1 O3 90.38(18) . 4_576 ?
O1 Zn1 N3 105.7(2) . . ?
O1 Zn1 O4 88.16(18) . 2 ?
O2 Zn1 Zn1 77.63(13) 3_576 3_576 ?
O2 Zn1 O3 88.06(18) 3_576 4_576 ?
O2 Zn1 O4 84.57(19) 3_576 2 ?
O3 Zn1 Zn1 74.11(13) 4_576 3_576 ?
O3 Zn1 O4 157.41(18) 4_576 2 ?
N3 Zn1 Zn1 174.32(16) . 3_576 ?
N3 Zn1 O2 96.7(2) . 3_576 ?
N3 Zn1 O3 106.7(2) . 4_576 ?
N3 Zn1 O4 95.4(2) . 2 ?
O4 Zn1 Zn1 83.45(13) 2 3_576 ?
O8 Zn2 Zn2 73.99(13) 4_475 3_465 ?
O8 Zn2 O7 157.47(18) 4_475 2_545 ?
O9 Zn2 Zn2 78.97(13) 1_454 3_465 ?
O9 Zn2 O8 90.41(18) 1_454 4_475 ?
O9 Zn2 O10 156.28(19) 1_454 3_566 ?
O9 Zn2 O7 87.79(18) 1_454 2_545 ?
O10 Zn2 Zn2 77.86(13) 3_566 3_465 ?
O10 Zn2 O8 88.04(19) 3_566 4_475 ?
O10 Zn2 O7 84.70(19) 3_566 2_545 ?
N1 Zn2 Zn2 173.54(16) . 3_465 ?
N1 Zn2 O8 106.35(19) . 4_475 ?
N1 Zn2 O9 107.4(2) . 1_454 ?
N1 Zn2 O10 95.7(2) . 3_566 ?
N1 Zn2 O7 95.59(19) . 2_545 ?
O7 Zn2 Zn2 83.63(13) 2_545 3_465 ?
C15 O1 Zn1 126.3(4) . . ?
C15 O2 Zn1 128.0(4) . 3_576 ?
C11 O3 Zn1 134.8(4) . 4_575 ?
C26 O8 Zn2 134.9(4) . 4_676 ?
C22 N3 Zn1 120.9(5) . . ?
C22 N3 C16 105.3(5) . . ?
C16 N3 Zn1 133.8(4) . . ?
C30 O9 Zn2 128.0(4) . 1_656 ?
C11 O4 Zn1 121.2(4) . 2_545 ?
C30 O10 Zn2 129.3(4) . 3_566 ?
C1 N1 Zn2 121.8(4) . . ?
C1 N1 C2 105.3(5) . . ?
C2 N1 Zn2 132.8(4) . . ?
C26 O7 Zn2 121.0(4) . 2 ?
C22 N4 C23 125.8(5) . . ?
C22 N4 C21 107.3(5) . . ?
C21 N4 C23 126.9(5) . . ?
C1 N2 C8 126.0(5) . . ?
C1 N2 C7 107.5(5) . . ?
C7 N2 C8 126.4(5) . . ?
O1 C15 C13 116.6(6) . . ?
O2 C15 O1 127.5(6) . . ?
O2 C15 C13 115.9(6) . . ?
N3 C22 N4 112.4(6) . . ?
N3 C22 H22 123.8 . . ?
N4 C22 H22 123.8 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C10 120.1(6) . . ?
C10 C12 H12 119.9 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C23 C29 H29 120.4 . . ?
C23 C29 C28 119.1(6) . . ?
C28 C29 H29 120.4 . . ?
C23 C24 H24 121.7 . . ?
C23 C24 C25 116.7(6) . . ?
C25 C24 H24 121.7 . . ?
C25 C27 H27 119.9 . . ?
C25 C27 C28 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C12 C13 C15 120.8(5) . . ?
C12 C13 C14 120.3(6) . . ?
C14 C13 C15 118.9(6) . . ?
N1 C1 N2 113.5(6) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
C9 C8 N2 120.7(6) . . ?
C9 C8 C14 120.8(6) . . ?
C14 C8 N2 118.5(6) . . ?
N3 C16 C21 111.0(6) . . ?
N3 C16 C17 130.0(7) . . ?
C21 C16 C17 118.9(7) . . ?
O3 C11 C10 117.4(6) . . ?
O4 C11 O3 126.2(6) . . ?
O4 C11 C10 116.4(6) . . ?
C13 C14 C8 118.5(6) . . ?
C13 C14 H14 120.8 . . ?
C8 C14 H14 120.8 . . ?
C29 C23 N4 120.3(6) . . ?
C29 C23 C24 122.9(6) . . ?
C24 C23 N4 116.7(6) . . ?
O8 C26 O7 126.3(6) . . ?
O8 C26 C25 116.4(6) . . ?
O7 C26 C25 117.3(6) . . ?
C16 C21 N4 104.1(6) . . ?
C16 C21 C20 124.5(6) . . ?
C20 C21 N4 131.4(6) . . ?
C12 C10 C11 120.1(5) . . ?
C9 C10 C12 119.7(6) . . ?
C9 C10 C11 120.1(6) . . ?
C24 C25 C26 117.9(6) . . ?
C27 C25 C24 120.8(6) . . ?
C27 C25 C26 121.2(6) . . ?
C29 C28 C30 119.2(6) . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 C30 120.9(6) . . ?
N2 C7 C2 105.9(6) . . ?
N2 C7 C6 132.6(6) . . ?
C6 C7 C2 121.5(6) . . ?
C7 C2 N1 107.8(6) . . ?
C7 C2 C3AA 120.6(9) . . ?
C3 C2 N1 130.1(7) . . ?
C3 C2 C7 120.9(7) . . ?
C3AA C2 N1 124.4(9) . . ?
O9 C30 C28 117.3(6) . . ?
O10 C30 O9 125.3(6) . . ?
O10 C30 C28 117.4(6) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 C21 115.8(7) . . ?
C19 C20 H20 122.1 . . ?
C20 C19 H19 118.9 . . ?
C20 C19 C18 122.3(9) . . ?
C18 C19 H19 118.9 . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(8) . . ?
C4 C3 H3 121.4 . . ?
C7 C6 H6A 121.8 . . ?
C7 C6 H6B 123.0 . . ?
C7 C6 C5 116.4(7) . . ?
C7 C6 C1AA 114.1(10) . . ?
C5 C6 H6A 121.8 . . ?
C1AA C6 H6B 123.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C4 C5 H5 119.4 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(9) . . ?
C17 C18 H18 119.4 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.4(8) . . ?
C18 C17 H17 121.3 . . ?
C3 C4 C5 121.6(9) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C31 O5 H 109.5 . . ?
O5 C31 HA 108.1 . . ?
O5 C31 HB 108.1 . . ?
O5 C31 HC 106.4 . . ?
O5 C31 HD 106.4 . . ?
HA C31 HB 107.3 . . ?
HC C31 HD 106.4 . . ?
C32 C31 O5 116.9(9) . . ?
C32 C31 HA 108.1 . . ?
C32 C31 HB 108.1 . . ?
C0AA C31 O5 123.9(16) . . ?
C0AA C31 HC 106.4 . . ?
C0AA C31 HD 106.4 . . ?
C31 C32 HE 109.5 . . ?
C31 C32 HF 109.5 . . ?
C31 C32 HG 109.5 . . ?
HE C32 HF 109.5 . . ?
HE C32 HG 109.5 . . ?
HF C32 HG 109.5 . . ?
C33 O6 HH 109.5 . . ?
HI C34 HJ 109.5 . . ?
HI C34 HK 109.5 . . ?
HJ C34 HK 109.5 . . ?
C33 C34 HI 109.5 . . ?
C33 C34 HJ 109.5 . . ?
C33 C34 HK 109.5 . . ?
O6 C33 C34 119.9(9) . . ?
O6 C33 HL 107.4 . . ?
O6 C33 HM 107.4 . . ?
C34 C33 HL 107.4 . . ?
C34 C33 HM 107.4 . . ?
HL C33 HM 106.9 . . ?
C31 C0AA HN 109.5 . . ?
C31 C0AA HO 109.5 . . ?
C31 C0AA HP 109.5 . . ?
HN C0AA HO 109.5 . . ?
HN C0AA HP 109.5 . . ?
HO C0AA HP 109.5 . . ?
C3AA C2AA H2AA 118.1 . . ?
C1AA C2AA H2AA 118.1 . . ?
C1AA C2AA C3AA 123.7(16) . . ?
C2 C3AA H3AA 123.4 . . ?
C2AA C3AA C2 113.1(14) . . ?
C2AA C3AA H3AA 123.4 . . ?
C6 C1AA H1AA 119.6 . . ?
C2AA C1AA C6 120.8(16) . . ?
C2AA C1AA H1AA 119.6 . . ?

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 C15 O2 -0.9(10) . . . . ?
Zn1 O1 C15 C13 -179.3(4) . . . . ?
Zn1 O2 C15 O1 9.0(10) 3_576 . . . ?
Zn1 O2 C15 C13 -172.6(4) 3_576 . . . ?
Zn1 O3 C11 O4 3.1(11) 4_575 . . . ?
Zn1 O3 C11 C10 -175.7(4) 4_575 . . . ?
Zn1 N3 C22 N4 179.6(4) . . . . ?
Zn1 N3 C16 C21 -179.9(4) . . . . ?
Zn1 N3 C16 C17 3.4(13) . . . . ?
Zn1 O4 C11 O3 1.4(10) 2_545 . . . ?
Zn1 O4 C11 C10 -179.7(4) 2_545 . . . ?
Zn2 O8 C26 O7 -6.5(11) 4_676 . . . ?
Zn2 O8 C26 C25 174.4(4) 4_676 . . . ?
Zn2 O9 C30 O10 -1.3(10) 1_656 . . . ?
Zn2 O9 C30 C28 179.5(4) 1_656 . . . ?
Zn2 O10 C30 O9 -7.5(10) 3_566 . . . ?
Zn2 O10 C30 C28 171.8(4) 3_566 . . . ?
Zn2 N1 C1 N2 179.1(4) . . . . ?
Zn2 N1 C2 C7 -178.2(5) . . . . ?
Zn2 N1 C2 C3 -10.5(12) . . . . ?
Zn2 N1 C2 C3AA 31.6(13) . . . . ?
Zn2 O7 C26 O8 1.4(9) 2 . . . ?
Zn2 O7 C26 C25 -179.5(4) 2 . . . ?
O1 C15 C13 C12 -27.1(9) . . . . ?
O1 C15 C13 C14 154.4(6) . . . . ?
O2 C15 C13 C12 154.4(6) . . . . ?
O2 C15 C13 C14 -24.2(9) . . . . ?
O3 C11 C10 C12 -34.5(9) . . . . ?
O3 C11 C10 C9 140.5(7) . . . . ?
O8 C26 C25 C24 -143.6(6) . . . . ?
O8 C26 C25 C27 38.2(10) . . . . ?
N3 C16 C21 N4 0.0(8) . . . . ?
N3 C16 C21 C20 -178.2(7) . . . . ?
N3 C16 C17 C18 176.6(8) . . . . ?
O4 C11 C10 C12 146.5(6) . . . . ?
O4 C11 C10 C9 -38.5(9) . . . . ?
N1 C2 C3 C4 -175.2(8) . . . . ?
N1 C2 C3AA C2AA 170.3(12) . . . . ?
O7 C26 C25 C24 37.2(9) . . . . ?
O7 C26 C25 C27 -141.0(7) . . . . ?
N4 C21 C20 C19 -177.5(8) . . . . ?
N2 C8 C14 C13 179.5(6) . . . . ?
N2 C7 C2 N1 0.9(8) . . . . ?
N2 C7 C2 C3 -168.2(7) . . . . ?
N2 C7 C2 C3AA 152.3(11) . . . . ?
N2 C7 C6 C5 169.2(8) . . . . ?
N2 C7 C6 C1AA -159.9(11) . . . . ?
C15 C13 C14 C8 -179.2(6) . . . . ?
C22 N3 C16 C21 0.4(8) . . . . ?
C22 N3 C16 C17 -176.4(8) . . . . ?
C22 N4 C23 C29 128.8(7) . . . . ?
C22 N4 C23 C24 -53.8(9) . . . . ?
C22 N4 C21 C16 -0.4(7) . . . . ?
C22 N4 C21 C20 177.6(8) . . . . ?
C12 C13 C14 C8 2.3(10) . . . . ?
C9 C8 C14 C13 0.3(11) . . . . ?
C29 C28 C30 O9 -155.6(6) . . . . ?
C29 C28 C30 O10 25.1(9) . . . . ?
C27 C28 C30 O9 23.6(10) . . . . ?
C27 C28 C30 O10 -155.7(6) . . . . ?
C13 C12 C10 C9 3.0(10) . . . . ?
C13 C12 C10 C11 178.1(6) . . . . ?
C1 N1 C2 C7 -1.8(8) . . . . ?
C1 N1 C2 C3 165.9(8) . . . . ?
C1 N1 C2 C3AA -152.0(10) . . . . ?
C1 N2 C8 C9 51.0(10) . . . . ?
C1 N2 C8 C14 -128.2(7) . . . . ?
C1 N2 C7 C2 0.4(8) . . . . ?
C1 N2 C7 C6 -178.7(8) . . . . ?
C8 N2 C1 N1 -176.8(6) . . . . ?
C8 N2 C7 C2 175.5(6) . . . . ?
C8 N2 C7 C6 -3.6(13) . . . . ?
C8 C9 C10 C12 -0.4(10) . . . . ?
C8 C9 C10 C11 -175.5(6) . . . . ?
C16 N3 C22 N4 -0.6(8) . . . . ?
C16 C21 C20 C19 0.1(12) . . . . ?
C23 N4 C22 N3 178.5(6) . . . . ?
C23 N4 C21 C16 -178.2(6) . . . . ?
C23 N4 C21 C20 -0.3(12) . . . . ?
C23 C29 C28 C27 -1.6(10) . . . . ?
C23 C29 C28 C30 177.5(6) . . . . ?
C23 C24 C25 C27 -3.6(10) . . . . ?
C23 C24 C25 C26 178.1(6) . . . . ?
C21 N4 C22 N3 0.6(7) . . . . ?
C21 N4 C23 C29 -53.7(9) . . . . ?
C21 N4 C23 C24 123.7(7) . . . . ?
C21 C16 C17 C18 0.1(13) . . . . ?
C21 C20 C19 C18 1.7(14) . . . . ?
C10 C12 C13 C15 177.5(6) . . . . ?
C10 C12 C13 C14 -4.0(10) . . . . ?
C10 C9 C8 N2 179.6(6) . . . . ?
C10 C9 C8 C14 -1.3(11) . . . . ?
C25 C24 C23 N4 -177.2(6) . . . . ?
C25 C24 C23 C29 0.2(10) . . . . ?
C25 C27 C28 C29 -1.8(10) . . . . ?
C25 C27 C28 C30 179.1(6) . . . . ?
C28 C29 C23 N4 179.7(6) . . . . ?
C28 C29 C23 C24 2.4(11) . . . . ?
C28 C27 C25 C24 4.5(11) . . . . ?
C28 C27 C25 C26 -177.3(6) . . . . ?
C7 N2 C1 N1 -1.7(8) . . . . ?
C7 N2 C8 C9 -123.2(8) . . . . ?
C7 N2 C8 C14 57.6(10) . . . . ?
C7 C2 C3 C4 -8.8(13) . . . . ?
C7 C2 C3AA C2AA 23.7(19) . . . . ?
C7 C6 C5 C4 7.3(14) . . . . ?
C7 C6 C1AA C2AA -13(2) . . . . ?
C2 N1 C1 N2 2.2(8) . . . . ?
C2 C7 C6 C5 -9.8(12) . . . . ?
C2 C7 C6 C1AA 21.1(13) . . . . ?
C2 C3 C4 C5 6.4(15) . . . . ?
C20 C19 C18 C17 -2.6(17) . . . . ?
C19 C18 C17 C16 1.6(15) . . . . ?
C6 C7 C2 N1 -179.9(7) . . . . ?
C6 C7 C2 C3 11.0(12) . . . . ?
C6 C7 C2 C3AA -28.4(14) . . . . ?
C6 C5 C4 C3 -5.9(16) . . . . ?
C17 C16 C21 N4 177.1(7) . . . . ?
C17 C16 C21 C20 -1.0(12) . . . . ?
C3AA C2AA C1AA C6 11(3) . . . . ?
C1AA C2AA C3AA C2 -16(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
