# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2008174'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long'
;guangxi University for nationalities
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Cd N2 O6'
_chemical_formula_weight         773.11

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.137(2)
_cell_length_b                   11.886(2)
_cell_length_c                   15.124(3)
_cell_angle_alpha                90.47(3)
_cell_angle_beta                 102.40(3)
_cell_angle_gamma                117.86(3)
_cell_volume                     1715.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3400
_cell_measurement_theta_min      3.4810
_cell_measurement_theta_max      23.5300

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16793
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7763
_reflns_number_gt                5482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+0.5160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7763
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O4 O 1.1510(3) 0.7034(3) -0.1290(2) 0.0532(8) Uani 1 1 d . . . . .
O3 O 1.0833(3) 0.8386(3) -0.1856(2) 0.0600(9) Uani 1 1 d . . . . .
C35 C 1.0594(5) 0.7266(4) -0.1758(3) 0.0419(10) Uani 1 1 d . . . . .
C36 C 0.9174(4) 0.6175(4) -0.2186(3) 0.0410(10) Uani 1 1 d . . . . .
C41 C 0.8897(5) 0.4912(4) -0.2114(3) 0.0568(13) Uani 1 1 d . . . . .
H41 H 0.9600 0.4740 -0.1805 0.068 Uiso 1 1 calc R U . . .
C40 C 0.7577(5) 0.3921(5) -0.2503(3) 0.0647(14) Uani 1 1 d . . . . .
H40 H 0.7398 0.3079 -0.2458 0.078 Uiso 1 1 calc R U . . .
C39 C 0.6513(5) 0.4151(4) -0.2959(3) 0.0568(13) Uani 1 1 d . . . . .
H39 H 0.5628 0.3471 -0.3222 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8115(5) 0.6402(4) -0.2636(3) 0.0462(11) Uani 1 1 d . . . . .
H37 H 0.8295 0.7243 -0.2685 0.055 Uiso 1 1 calc R U . . .
C38 C 0.6779(5) 0.5399(5) -0.3020(3) 0.0489(12) Uani 1 1 d . . . . .
O5 O 0.5804(3) 0.5755(3) -0.3423(2) 0.0684(10) Uani 1 1 d . . . . .
C42 C 0.4375(5) 0.4761(5) -0.3753(4) 0.0761(17) Uani 1 1 d . . . . .
H42A H 0.4133 0.4135 -0.3325 0.091 Uiso 1 1 calc R U . . .
H42B H 0.4255 0.4326 -0.4336 0.091 Uiso 1 1 calc R U . . .
Cd1 Cd 0.31603(3) -0.08056(3) -0.08366(2) 0.03954(11) Uani 1 1 d . . . . .
N1 N 0.2133(4) -0.0782(3) 0.0348(2) 0.0436(9) Uani 1 1 d . . . . .
N2 N -0.5621(3) -0.0659(3) 0.8052(2) 0.0418(9) Uani 1 1 d . . . . .
O1 O 0.3466(3) 0.1209(3) -0.1057(2) 0.0517(8) Uani 1 1 d . . . . .
O2 O 0.5382(3) 0.1432(3) -0.0112(2) 0.0541(8) Uani 1 1 d . . . . .
O6 O 0.4469(4) 0.5653(3) -0.1802(2) 0.0647(10) Uani 1 1 d . . . . .
C1 C 0.1786(5) 0.0130(5) 0.0480(3) 0.0543(13) Uani 1 1 d . . . . .
H1 H 0.2062 0.0808 0.0133 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1050(5) 0.0121(5) 0.1098(3) 0.0576(13) Uani 1 1 d . . . . .
H2 H 0.0824 0.0775 0.1149 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0639(5) -0.0840(4) 0.1643(3) 0.0470(11) Uani 1 1 d . . . . .
C4 C 0.0980(5) -0.1795(5) 0.1505(3) 0.0578(13) Uani 1 1 d . . . . .
H4 H 0.0707 -0.2485 0.1842 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1725(5) -0.1724(5) 0.0869(3) 0.0573(13) Uani 1 1 d . . . . .
H5 H 0.1955 -0.2372 0.0799 0.069 Uiso 1 1 calc R U . . .
C6 C -0.0137(5) -0.0816(5) 0.2310(3) 0.0557(13) Uani 1 1 d . . . . .
H6 H -0.0545 -0.0285 0.2230 0.067 Uiso 1 1 calc R U . . .
C7 C -0.0305(5) -0.1465(5) 0.3000(3) 0.0557(13) Uani 1 1 d . . . . .
H7 H 0.0060 -0.2031 0.3058 0.067 Uiso 1 1 calc R U . . .
C8 C -0.1020(5) -0.1398(5) 0.3707(3) 0.0497(12) Uani 1 1 d . . . . .
C9 C -0.1581(5) -0.0579(5) 0.3696(3) 0.0642(14) Uani 1 1 d . . . . .
H9 H -0.1526 -0.0059 0.3233 0.077 Uiso 1 1 calc R U . . .
C10 C -0.2233(5) -0.0529(5) 0.4377(3) 0.0686(15) Uani 1 1 d . . . . .
H10 H -0.2602 0.0032 0.4363 0.082 Uiso 1 1 calc R U . . .
C11 C -0.2341(5) -0.1289(5) 0.5066(3) 0.0523(12) Uani 1 1 d . . . . .
C12 C -0.1751(5) -0.2086(5) 0.5075(3) 0.0649(14) Uani 1 1 d . . . . .
H12 H -0.1798 -0.2603 0.5539 0.078 Uiso 1 1 calc R U . . .
C13 C -0.1090(5) -0.2134(5) 0.4407(3) 0.0629(14) Uani 1 1 d . . . . .
H13 H -0.0689 -0.2671 0.4434 0.076 Uiso 1 1 calc R U . . .
C14 C -0.3037(5) -0.1288(5) 0.5786(3) 0.0577(13) Uani 1 1 d . . . . .
H14 H -0.3124 -0.1898 0.6184 0.069 Uiso 1 1 calc R U . . .
C15 C -0.3554(5) -0.0533(5) 0.5939(3) 0.0589(13) Uani 1 1 d . . . . .
H15 H -0.3483 0.0081 0.5547 0.071 Uiso 1 1 calc R U . . .
C16 C -0.4239(5) -0.0583(4) 0.6685(3) 0.0473(11) Uani 1 1 d . . . . .
C17 C -0.4731(5) 0.0277(5) 0.6792(3) 0.0587(13) Uani 1 1 d . . . . .
H17 H -0.4610 0.0900 0.6400 0.070 Uiso 1 1 calc R U . . .
C18 C -0.5392(5) 0.0214(5) 0.7472(3) 0.0527(12) Uani 1 1 d . . . . .
H18 H -0.5697 0.0811 0.7531 0.063 Uiso 1 1 calc R U . . .
C19 C -0.5140(5) -0.1481(4) 0.7958(3) 0.0502(12) Uani 1 1 d . . . . .
H19 H -0.5271 -0.2089 0.8362 0.060 Uiso 1 1 calc R U . . .
C20 C -0.4462(5) -0.1479(5) 0.7297(3) 0.0529(12) Uani 1 1 d . . . . .
H20 H -0.4154 -0.2079 0.7260 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4697(5) 0.1897(4) -0.0591(3) 0.0433(11) Uani 1 1 d . . . . .
C22 C 0.5360(4) 0.3317(4) -0.0639(3) 0.0380(10) Uani 1 1 d . . . . .
C23 C 0.6725(5) 0.4137(4) -0.0200(3) 0.0501(12) Uani 1 1 d . . . . .
H23 H 0.7265 0.3823 0.0156 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7302(5) 0.5435(5) -0.0286(3) 0.0576(13) Uani 1 1 d . . . . .
H24 H 0.8227 0.5993 0.0018 0.069 Uiso 1 1 calc R U . . .
C25 C 0.6509(5) 0.5899(4) -0.0820(3) 0.0557(13) Uani 1 1 d . . . . .
H25 H 0.6899 0.6769 -0.0879 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5128(5) 0.5069(4) -0.1270(3) 0.0462(11) Uani 1 1 d . . . . .
C27 C 0.4550(4) 0.3790(4) -0.1172(3) 0.0430(11) Uani 1 1 d . . . . .
H27 H 0.3617 0.3237 -0.1460 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3029(5) 0.4888(5) -0.2290(3) 0.0703(15) Uani 1 1 d . . . . .
H28A H 0.2419 0.4912 -0.1927 0.084 Uiso 1 1 calc R U . . .
H28B H 0.2815 0.4004 -0.2415 0.084 Uiso 1 1 calc R U . . .
C29 C 0.2799(5) 0.5424(5) -0.3171(3) 0.0532(12) Uani 1 1 d . . . . .
C30 C 0.3437(5) 0.5373(5) -0.3857(3) 0.0581(13) Uani 1 1 d . . . . .
C31 C 0.3173(6) 0.5840(6) -0.4658(4) 0.0870(19) Uani 1 1 d . . . . .
H31 H 0.3588 0.5796 -0.5120 0.104 Uiso 1 1 calc R U . . .
C32 C 0.2288(7) 0.6381(7) -0.4785(4) 0.106(2) Uani 1 1 d . . . . .
H32 H 0.2130 0.6711 -0.5327 0.127 Uiso 1 1 calc R U . . .
C33 C 0.1650(6) 0.6433(7) -0.4123(5) 0.096(2) Uani 1 1 d . . . . .
H33 H 0.1054 0.6791 -0.4210 0.115 Uiso 1 1 calc R U . . .
C34 C 0.1905(5) 0.5946(5) -0.3318(4) 0.0715(16) Uani 1 1 d . . . . .
H34 H 0.1464 0.5969 -0.2866 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C35 1.255(5) . ?
O4 Cd1 2.337(3) 1_665 ?
O3 C35 1.247(5) . ?
O3 Cd1 2.439(3) 1_665 ?
C35 C36 1.494(5) . ?
C35 Cd1 2.735(5) 1_665 ?
C36 C37 1.372(5) . ?
C36 C41 1.395(5) . ?
C41 C40 1.376(6) . ?
C41 H41 0.9300 . ?
C40 C39 1.382(6) . ?
C40 H40 0.9300 . ?
C39 C38 1.379(6) . ?
C39 H39 0.9300 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9300 . ?
C38 O5 1.371(5) . ?
O5 C42 1.438(5) . ?
C42 C30 1.513(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Cd1 O1 2.293(3) . ?
Cd1 O2 2.322(3) 2_655 ?
Cd1 N1 2.329(3) . ?
Cd1 N2 2.337(3) 1_654 ?
Cd1 O4 2.337(3) 1_445 ?
Cd1 O3 2.440(3) 1_445 ?
Cd1 O2 2.652(3) . ?
Cd1 C35 2.735(5) 1_445 ?
Cd1 C21 2.821(5) . ?
Cd1 Cd1 3.872(2) 2_655 ?
N1 C5 1.332(5) . ?
N1 C1 1.336(5) . ?
N2 C18 1.333(5) . ?
N2 C19 1.334(5) . ?
N2 Cd1 2.337(3) 1_456 ?
O1 C21 1.255(5) . ?
O2 C21 1.255(5) . ?
O2 Cd1 2.322(3) 2_655 ?
O6 C26 1.378(5) . ?
O6 C28 1.435(5) . ?
C1 C2 1.366(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 C6 1.470(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.297(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.371(6) . ?
C8 C9 1.379(6) . ?
C9 C10 1.398(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 C14 1.466(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.313(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.480(6) . ?
C15 H15 0.9300 . ?
C16 C20 1.385(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.503(5) . ?
C22 C23 1.369(6) . ?
C22 C27 1.396(5) . ?
C23 C24 1.387(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.506(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.382(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.368(7) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 O4 Cd1 94.3(3) . 1_665 ?
C35 O3 Cd1 89.7(3) . 1_665 ?
O3 C35 O4 121.5(4) . . ?
O3 C35 C36 119.4(4) . . ?
O4 C35 C36 119.1(4) . . ?
O3 C35 Cd1 63.1(2) . 1_665 ?
O4 C35 Cd1 58.5(2) . 1_665 ?
C36 C35 Cd1 175.2(3) . 1_665 ?
C37 C36 C41 119.1(4) . . ?
C37 C36 C35 120.5(4) . . ?
C41 C36 C35 120.4(4) . . ?
C40 C41 C36 119.5(4) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
O5 C38 C39 124.9(4) . . ?
O5 C38 C37 115.5(4) . . ?
C39 C38 C37 119.5(4) . . ?
C38 O5 C42 117.8(4) . . ?
O5 C42 C30 108.2(4) . . ?
O5 C42 H42A 110.0 . . ?
C30 C42 H42A 110.0 . . ?
O5 C42 H42B 110.0 . . ?
C30 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O1 Cd1 O2 130.01(11) . 2_655 ?
O1 Cd1 N1 88.84(12) . . ?
O2 Cd1 N1 89.87(11) 2_655 . ?
O1 Cd1 N2 88.45(12) . 1_654 ?
O2 Cd1 N2 88.33(11) 2_655 1_654 ?
N1 Cd1 N2 174.63(12) . 1_654 ?
O1 Cd1 O4 140.85(11) . 1_445 ?
O2 Cd1 O4 89.10(11) 2_655 1_445 ?
N1 Cd1 O4 89.69(12) . 1_445 ?
N2 Cd1 O4 95.34(12) 1_654 1_445 ?
O1 Cd1 O3 86.52(11) . 1_445 ?
O2 Cd1 O3 143.25(10) 2_655 1_445 ?
N1 Cd1 O3 86.68(12) . 1_445 ?
N2 Cd1 O3 97.77(11) 1_654 1_445 ?
O4 Cd1 O3 54.34(10) 1_445 1_445 ?
O1 Cd1 O2 52.11(10) . . ?
O2 Cd1 O2 77.97(11) 2_655 . ?
N1 Cd1 O2 91.17(11) . . ?
N2 Cd1 O2 83.50(11) 1_654 . ?
O4 Cd1 O2 167.04(9) 1_445 . ?
O3 Cd1 O2 138.62(10) 1_445 . ?
O1 Cd1 C35 113.65(12) . 1_445 ?
O2 Cd1 C35 116.19(12) 2_655 1_445 ?
N1 Cd1 C35 87.21(12) . 1_445 ?
N2 Cd1 C35 98.13(12) 1_654 1_445 ?
O4 Cd1 C35 27.23(10) 1_445 1_445 ?
O3 Cd1 C35 27.13(10) 1_445 1_445 ?
O2 Cd1 C35 165.72(11) . 1_445 ?
O1 Cd1 C21 25.86(10) . . ?
O2 Cd1 C21 104.25(13) 2_655 . ?
N1 Cd1 C21 91.06(12) . . ?
N2 Cd1 C21 84.48(12) 1_654 . ?
O4 Cd1 C21 166.62(12) 1_445 . ?
O3 Cd1 C21 112.37(13) 1_445 . ?
O2 Cd1 C21 26.29(10) . . ?
C35 Cd1 C21 139.50(14) 1_445 . ?
O1 Cd1 Cd1 87.99(9) . 2_655 ?
O2 Cd1 Cd1 42.05(8) 2_655 2_655 ?
N1 Cd1 Cd1 90.72(9) . 2_655 ?
N2 Cd1 Cd1 84.55(8) 1_654 2_655 ?
O4 Cd1 Cd1 131.15(8) 1_445 2_655 ?
O3 Cd1 Cd1 173.98(7) 1_445 2_655 ?
O2 Cd1 Cd1 35.91(6) . 2_655 ?
C35 Cd1 Cd1 158.19(9) 1_445 2_655 ?
C21 Cd1 Cd1 62.20(10) . 2_655 ?
C5 N1 C1 115.7(4) . . ?
C5 N1 Cd1 123.0(3) . . ?
C1 N1 Cd1 120.9(3) . . ?
C18 N2 C19 116.5(4) . . ?
C18 N2 Cd1 122.8(3) . 1_456 ?
C19 N2 Cd1 120.8(3) . 1_456 ?
C21 O1 Cd1 101.3(3) . . ?
C21 O2 Cd1 173.6(3) . 2_655 ?
C21 O2 Cd1 84.4(3) . . ?
Cd1 O2 Cd1 102.03(11) 2_655 . ?
C26 O6 C28 118.8(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 115.9(4) . . ?
C2 C3 C6 119.8(4) . . ?
C4 C3 C6 124.3(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 126.1(5) . . ?
C7 C6 H6 117.0 . . ?
C3 C6 H6 117.0 . . ?
C6 C7 C8 126.6(5) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C13 C8 C9 118.7(5) . . ?
C13 C8 C7 119.6(4) . . ?
C9 C8 C7 121.7(4) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 C14 123.4(5) . . ?
C12 C11 C14 119.0(4) . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 120.6(5) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 128.2(5) . . ?
C15 C14 H14 115.9 . . ?
C11 C14 H14 115.9 . . ?
C14 C15 C16 125.2(5) . . ?
C14 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
C20 C16 C17 116.1(4) . . ?
C20 C16 C15 123.5(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N2 C18 C17 123.4(4) . . ?
N2 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N2 C19 C20 123.7(4) . . ?
N2 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C16 119.9(4) . . ?
C19 C20 H20 120.1 . . ?
C16 C20 H20 120.1 . . ?
O2 C21 O1 122.1(4) . . ?
O2 C21 C22 120.1(4) . . ?
O1 C21 C22 117.8(4) . . ?
O2 C21 Cd1 69.3(2) . . ?
O1 C21 Cd1 52.9(2) . . ?
C22 C21 Cd1 169.2(3) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 C21 122.1(4) . . ?
C27 C22 C21 118.0(4) . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 O6 126.1(4) . . ?
C27 C26 C25 119.9(4) . . ?
O6 C26 C25 114.0(4) . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O6 C28 C29 108.3(4) . . ?
O6 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O6 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C34 C29 C30 118.9(5) . . ?
C34 C29 C28 119.6(5) . . ?
C30 C29 C28 121.4(4) . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 C42 118.9(5) . . ?
C29 C30 C42 121.4(5) . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C29 C34 C33 121.5(5) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2008175'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H32 Cd N2 O6'
_chemical_formula_weight         773.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6270(9)
_cell_length_b                   11.6160(10)
_cell_length_c                   15.3245(10)
_cell_angle_alpha                80.274(6)
_cell_angle_beta                 77.576(6)
_cell_angle_gamma                66.012(8)
_cell_volume                     1680.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3400
_cell_measurement_theta_min      3.4810
_cell_measurement_theta_max      23.5300

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14330
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5919
_reflns_number_gt                3717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5919
_refine_ls_number_parameters     473
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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
O5 O 0.2330(5) 1.3271(4) 0.1875(3) 0.0625(11) Uani 1 1 d . . . . .
O6 O 0.4345(5) 1.1917(4) 0.1250(3) 0.0589(11) Uani 1 1 d . . . . .
C34 C 0.3183(7) 1.2148(7) 0.1739(4) 0.0493(16) Uani 1 1 d . . . . .
C35 C 0.2797(7) 1.1081(6) 0.2216(4) 0.0489(15) Uani 1 1 d . . . . .
C36 C 0.3678(8) 0.9840(7) 0.2087(4) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.452710 0.966451 0.170260 0.086 Uiso 1 1 calc R U . . .
C37 C 0.3295(9) 0.8857(7) 0.2531(5) 0.079(2) Uani 1 1 d . . . . .
H37 H 0.389122 0.802397 0.244199 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1533(7) 1.1306(6) 0.2763(4) 0.0544(16) Uani 1 1 d . . . . .
H40 H 0.092919 1.213915 0.284350 0.065 Uiso 1 1 calc R U . . .
C38 C 0.2043(9) 0.9104(8) 0.3101(5) 0.078(2) Uani 1 1 d . . . . .
H38 H 0.181867 0.843784 0.341937 0.094 Uiso 1 1 calc R U . . .
C39 C 0.1118(8) 1.0335(7) 0.3202(5) 0.0651(19) Uani 1 1 d . . . . .
O4 O -0.0179(6) 1.0709(5) 0.3711(3) 0.0824(15) Uani 1 1 d . . . . .
C41 C -0.0796(9) 0.9801(9) 0.4077(6) 0.109(3) Uani 1 1 d . . . . .
H41A H -0.070573 0.956977 0.470548 0.130 Uiso 1 1 calc R U . . .
H41B H -0.031260 0.904230 0.376257 0.130 Uiso 1 1 calc R U . . .
Cd1 Cd 0.38941(5) 0.40923(4) 0.08554(3) 0.04834(18) Uani 1 1 d . . . . .
N1 N 0.5067(6) 0.4161(5) 0.1952(3) 0.0528(13) Uani 1 1 d . . . . .
N2 N 0.7164(6) 0.5976(6) 0.0311(3) 0.0597(15) Uani 1 1 d . . . . .
O1 O 0.2284(5) 0.6077(4) 0.1092(3) 0.0638(12) Uani 1 1 d . . . . .
O2 O 0.4003(5) 0.6370(5) 0.0120(3) 0.0729(13) Uani 1 1 d . . . . .
O3 O -0.1095(5) 1.0396(4) 0.1943(3) 0.0744(13) Uani 1 1 d . . . . .
C1 C 0.6320(7) 0.3305(8) 0.2049(4) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.668561 0.261749 0.170685 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7107(9) 0.3365(10) 0.2616(6) 0.104(3) Uani 1 1 d . . . . .
H2 H 0.797604 0.271924 0.265626 0.124 Uiso 1 1 calc R U . . .
C3 C 0.6639(13) 0.4374(12) 0.3137(6) 0.123(4) Uani 1 1 d D . . . .
C4 C 0.5307(11) 0.5225(9) 0.3059(5) 0.097(3) Uani 1 1 d . . . . .
H4 H 0.490030 0.590363 0.341052 0.116 Uiso 1 1 calc R U . . .
C5 C 0.4565(8) 0.5104(7) 0.2480(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.366781 0.570691 0.245268 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7276(19) 0.5109(16) 0.3619(13) 0.103(5) Uani 0.496(6) 1 d D . P A 1
H6A H 0.662402 0.554812 0.412673 0.123 Uiso 0.496(6) 1 calc R U P A 1
C7 C 0.874(2) 0.419(2) 0.3870(10) 0.157(8) Uani 0.496(6) 1 d D . P A 1
H7A H 0.905320 0.335481 0.366033 0.188 Uiso 0.496(6) 1 calc R U P A 1
C8 C 0.9492(19) 0.5138(17) 0.3158(14) 0.106(4) Uani 0.496(6) 1 d D U P A 1
H8A H 1.021197 0.472635 0.266473 0.127 Uiso 0.496(6) 1 calc R U P A 1
C9 C 0.8067(19) 0.6043(19) 0.2897(11) 0.125(6) Uani 0.496(6) 1 d D . P A 1
H9A H 0.774567 0.691720 0.304394 0.150 Uiso 0.496(6) 1 calc R U P A 1
C8' C 0.841(2) 0.5975(19) 0.3434(13) 0.106(4) Uani 0.504(6) 1 d D U P A 2
H8'A H 0.771356 0.681515 0.328704 0.127 Uiso 0.504(6) 1 calc R U P A 2
C7' C 0.778(2) 0.4950(19) 0.4154(11) 0.157(8) Uani 0.504(6) 1 d D . P A 2
H7'A H 0.678574 0.533901 0.438861 0.188 Uiso 0.504(6) 1 calc R U P A 2
C9' C 0.890(2) 0.5005(18) 0.2707(10) 0.125(6) Uani 0.504(6) 1 d D . P A 2
H9'A H 0.991820 0.456545 0.257521 0.150 Uiso 0.504(6) 1 calc R U P A 2
C6' C 0.8102(17) 0.4130(17) 0.3388(12) 0.103(5) Uani 0.504(6) 1 d D . P A 2
H6'A H 0.869881 0.323746 0.350472 0.123 Uiso 0.504(6) 1 calc R U P A 2
C42 C 0.8705(14) 0.4121(13) 0.4911(6) 0.124(4) Uani 1 1 d D . . . .
C10 C 1.0022(14) 0.3283(11) 0.4946(6) 0.120(4) Uani 1 1 d . . . . .
H10 H 1.045838 0.271549 0.450868 0.144 Uiso 1 1 calc R U . . .
C11 C 1.0730(12) 0.3239(10) 0.5595(6) 0.122(4) Uani 1 1 d . . . . .
H11 H 1.164480 0.265838 0.558904 0.146 Uiso 1 1 calc R U . . .
C12 C 0.8010(12) 0.4794(11) 0.5664(7) 0.130(4) Uani 1 1 d . . . . .
H12 H 0.705669 0.527616 0.572267 0.156 Uiso 1 1 calc R U . . .
C13 C 1.1269(17) 0.5261(15) 0.3696(6) 0.156(6) Uani 1 1 d . . . . .
H13 H 1.174953 0.479857 0.320404 0.187 Uiso 1 1 calc R U . . .
C14 C 0.9899(18) 0.5944(14) 0.3729(7) 0.144(6) Uani 1 1 d . . . . .
C15 C 0.8222(13) 0.5873(15) 0.1853(6) 0.130(5) Uani 1 1 d . . . . .
C16 C 0.8883(10) 0.4971(11) 0.1254(6) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.971262 0.430526 0.135873 0.133 Uiso 1 1 calc R U . . .
C17 C 0.8334(8) 0.5035(8) 0.0496(4) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.879694 0.440315 0.010713 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6575(9) 0.6898(8) 0.0843(4) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.580185 0.759744 0.069152 0.098 Uiso 1 1 calc R U . . .
C19 C 0.7061(12) 0.6870(10) 0.1620(5) 0.103(3) Uani 1 1 d . . . . .
H19 H 0.659741 0.753195 0.198490 0.124 Uiso 1 1 calc R U . . .
C20 C 0.2846(7) 0.6787(6) 0.0609(4) 0.0531(16) Uani 1 1 d . . . . .
C21 C 0.2061(6) 0.8189(6) 0.0656(4) 0.0512(16) Uani 1 1 d . . . . .
C22 C 0.2573(7) 0.9040(7) 0.0144(4) 0.0579(17) Uani 1 1 d . . . . .
H22 H 0.340918 0.876014 -0.025350 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1834(8) 1.0313(7) 0.0225(4) 0.0629(18) Uani 1 1 d . . . . .
H23 H 0.216604 1.089701 -0.012621 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0610(7) 1.0727(6) 0.0822(4) 0.0602(17) Uani 1 1 d . . . . .
H24 H 0.012008 1.158966 0.086902 0.072 Uiso 1 1 calc R U . . .
C25 C 0.0107(7) 0.9889(7) 0.1343(4) 0.0576(17) Uani 1 1 d . . . . .
C26 C 0.0800(7) 0.8606(6) 0.1247(4) 0.0540(16) Uani 1 1 d . . . . .
H26 H 0.043068 0.803080 0.157146 0.065 Uiso 1 1 calc R U . . .
C27 C -0.1743(8) 0.9595(8) 0.2447(5) 0.085(2) Uani 1 1 d . . . . .
H27A H -0.103892 0.880775 0.265068 0.103 Uiso 1 1 calc R U . . .
H27B H -0.224696 0.939932 0.207365 0.103 Uiso 1 1 calc R U . . .
C28 C -0.2735(8) 1.0226(7) 0.3241(4) 0.0681(19) Uani 1 1 d . . . . .
C29 C -0.4136(9) 1.0746(8) 0.3204(6) 0.088(2) Uani 1 1 d . . . . .
H29 H -0.444737 1.066561 0.270304 0.106 Uiso 1 1 calc R U . . .
C30 C -0.5080(9) 1.1380(10) 0.3888(7) 0.114(3) Uani 1 1 d . . . . .
H30 H -0.602639 1.173836 0.384930 0.137 Uiso 1 1 calc R U . . .
C31 C -0.4642(13) 1.1486(11) 0.4621(7) 0.123(4) Uani 1 1 d . . . . .
H31 H -0.528582 1.190991 0.509159 0.148 Uiso 1 1 calc R U . . .
C32 C -0.3245(12) 1.0970(10) 0.4673(5) 0.103(3) Uani 1 1 d . . . . .
H32 H -0.294824 1.104608 0.518066 0.124 Uiso 1 1 calc R U . . .
C33 C -0.2281(8) 1.0341(8) 0.3984(5) 0.075(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C34 1.271(7) . ?
O5 Cd1 2.405(4) 1_565 ?
O6 C34 1.248(7) . ?
O6 Cd1 2.367(4) 1_565 ?
C34 C35 1.490(8) . ?
C34 Cd1 2.724(6) 1_565 ?
C35 C40 1.371(8) . ?
C35 C36 1.382(9) . ?
C36 C37 1.389(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(10) . ?
C37 H37 0.9300 . ?
C40 C39 1.393(8) . ?
C40 H40 0.9300 . ?
C38 C39 1.379(10) . ?
C38 H38 0.9300 . ?
C39 O4 1.364(9) . ?
O4 C41 1.435(8) . ?
C41 C33 1.471(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
Cd1 O1 2.277(4) . ?
Cd1 O2 2.319(5) 2_665 ?
Cd1 N1 2.326(4) . ?
Cd1 N2 2.335(5) 2_665 ?
N1 C1 1.320(8) . ?
N1 C5 1.333(8) . ?
N2 C18 1.317(8) . ?
N2 C17 1.327(9) . ?
O1 C20 1.260(7) . ?
O2 C20 1.244(7) . ?
O3 C25 1.375(7) . ?
O3 C27 1.409(7) . ?
C1 C2 1.357(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(14) . ?
C3 C6' 1.584(15) . ?
C3 C6 1.622(13) . ?
C4 C5 1.365(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.575(17) . ?
C6 C9 1.745(17) . ?
C6 H6A 0.9800 . ?
C7 C42 1.576(15) . ?
C7 C8 1.721(18) . ?
C7 H7A 0.9800 . ?
C8 C9 1.544(16) . ?
C8 C14 1.61(2) . ?
C8 H8A 0.9800 . ?
C9 C15 1.611(19) . ?
C9 H9A 0.9800 . ?
C8' C9' 1.574(16) . ?
C8' C14 1.72(2) . ?
C8' C7' 1.720(17) . ?
C8' H8'A 0.9800 . ?
C7' C6' 1.531(16) . ?
C7' C42 1.605(15) . ?
C7' H7'A 0.9800 . ?
C9' C15 1.619(19) . ?
C9' C6' 1.676(17) . ?
C9' H9'A 0.9800 . ?
C6' H6'A 0.9800 . ?
C42 C10 1.348(15) . ?
C42 C12 1.398(15) . ?
C10 C11 1.354(11) . ?
C10 H10 0.9300 . ?
C11 C14 1.393(17) 2_766 ?
C11 H11 0.9300 . ?
C12 C13 1.347(13) 2_766 ?
C12 H12 0.9300 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9300 . ?
C15 C19 1.370(15) . ?
C15 C16 1.372(15) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.386(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.504(9) . ?
C21 C22 1.371(8) . ?
C21 C26 1.395(8) . ?
C22 C23 1.377(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.500(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.371(10) . ?
C28 C33 1.374(9) . ?
C29 C30 1.362(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.346(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(11) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 O5 Cd1 90.2(4) . 1_565 ?
C34 O6 Cd1 92.5(4) . 1_565 ?
O6 C34 O5 122.2(6) . . ?
O6 C34 C35 119.5(6) . . ?
O5 C34 C35 118.3(6) . . ?
O6 C34 Cd1 60.3(3) . 1_565 ?
O5 C34 Cd1 62.0(3) . 1_565 ?
C35 C34 Cd1 179.6(4) . 1_565 ?
C40 C35 C36 118.4(6) . . ?
C40 C35 C34 120.8(6) . . ?
C36 C35 C34 120.8(6) . . ?
C35 C36 C37 120.0(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.6(8) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C35 C40 C39 122.5(7) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C37 C38 C39 120.2(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
O4 C39 C38 126.2(7) . . ?
O4 C39 C40 115.7(7) . . ?
C38 C39 C40 118.1(7) . . ?
C39 O4 C41 120.2(6) . . ?
O4 C41 C33 109.9(7) . . ?
O4 C41 H41A 109.7 . . ?
C33 C41 H41A 109.7 . . ?
O4 C41 H41B 109.7 . . ?
C33 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O1 Cd1 O2 124.98(16) . 2_665 ?
O1 Cd1 N1 90.93(18) . . ?
O2 Cd1 N1 87.19(17) 2_665 . ?
O1 Cd1 N2 90.41(19) . 2_665 ?
O2 Cd1 N2 89.35(18) 2_665 2_665 ?
N1 Cd1 N2 176.45(18) . 2_665 ?
O1 Cd1 O6 143.36(16) . 1_545 ?
O2 Cd1 O6 91.63(16) 2_665 1_545 ?
N1 Cd1 O6 92.38(16) . 1_545 ?
N2 Cd1 O6 88.50(17) 2_665 1_545 ?
O1 Cd1 O5 88.32(16) . 1_545 ?
O2 Cd1 O5 146.63(17) 2_665 1_545 ?
N1 Cd1 O5 95.05(15) . 1_545 ?
N2 Cd1 O5 88.27(16) 2_665 1_545 ?
O6 Cd1 O5 55.04(15) 1_545 1_545 ?
O1 Cd1 C34 116.1(2) . 1_545 ?
O2 Cd1 C34 118.8(2) 2_665 1_545 ?
N1 Cd1 C34 94.97(15) . 1_545 ?
N2 Cd1 C34 87.39(16) 2_665 1_545 ?
O6 Cd1 C34 27.25(17) 1_545 1_545 ?
O5 Cd1 C34 27.81(16) 1_545 1_545 ?
C1 N1 C5 115.8(6) . . ?
C1 N1 Cd1 121.6(5) . . ?
C5 N1 Cd1 122.5(5) . . ?
C18 N2 C17 117.9(6) . . ?
C18 N2 Cd1 121.4(5) . 2_665 ?
C17 N2 Cd1 120.6(5) . 2_665 ?
C20 O1 Cd1 103.7(4) . . ?
C20 O2 Cd1 171.4(5) . 2_665 ?
C25 O3 C27 119.2(5) . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 121.2(9) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 113.8(7) . . ?
C4 C3 C6' 147.0(11) . . ?
C2 C3 C6' 96.9(11) . . ?
C4 C3 C6 104.5(11) . . ?
C2 C3 C6 139.1(12) . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N1 C5 C4 123.0(8) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C3 110.8(13) . . ?
C7 C6 C9 89.5(13) . . ?
C3 C6 C9 115.5(14) . . ?
C7 C6 H6A 113.0 . . ?
C3 C6 H6A 113.0 . . ?
C9 C6 H6A 113.0 . . ?
C6 C7 C42 109.9(14) . . ?
C6 C7 C8 89.4(14) . . ?
C42 C7 C8 119.0(16) . . ?
C6 C7 H7A 112.1 . . ?
C42 C7 H7A 112.1 . . ?
C8 C7 H7A 112.1 . . ?
C9 C8 C14 105.0(14) . . ?
C9 C8 C7 91.4(14) . . ?
C14 C8 C7 110.0(15) . . ?
C9 C8 H8A 115.8 . . ?
C14 C8 H8A 115.8 . . ?
C7 C8 H8A 115.8 . . ?
C8 C9 C15 104.2(14) . . ?
C8 C9 C6 89.6(13) . . ?
C15 C9 C6 113.4(15) . . ?
C8 C9 H9A 115.5 . . ?
C15 C9 H9A 115.5 . . ?
C6 C9 H9A 115.5 . . ?
C9' C8' C14 106.6(15) . . ?
C9' C8' C7' 87.6(13) . . ?
C14 C8' C7' 110.8(15) . . ?
C9' C8' H8'A 116.1 . . ?
C14 C8' H8'A 116.1 . . ?
C7' C8' H8'A 116.1 . . ?
C6' C7' C42 108.6(13) . . ?
C6' C7' C8' 90.3(13) . . ?
C42 C7' C8' 116.2(16) . . ?
C6' C7' H7'A 113.2 . . ?
C42 C7' H7'A 113.2 . . ?
C8' C7' H7'A 113.2 . . ?
C8' C9' C15 103.0(15) . . ?
C8' C9' C6' 90.5(13) . . ?
C15 C9' C6' 119.8(15) . . ?
C8' C9' H9'A 113.5 . . ?
C15 C9' H9'A 113.5 . . ?
C6' C9' H9'A 113.5 . . ?
C7' C6' C3 106.0(13) . . ?
C7' C6' C9' 90.7(13) . . ?
C3 C6' C9' 112.4(14) . . ?
C7' C6' H6'A 115.0 . . ?
C3 C6' H6'A 115.0 . . ?
C9' C6' H6'A 115.0 . . ?
C10 C42 C12 116.5(8) . . ?
C10 C42 C7 98.0(12) . . ?
C12 C42 C7 142.5(13) . . ?
C10 C42 C7' 137.5(12) . . ?
C12 C42 C7' 102.6(12) . . ?
C42 C10 C11 122.2(11) . . ?
C42 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C14 120.5(12) . 2_766 ?
C10 C11 H11 119.7 . . ?
C14 C11 H11 119.7 2_766 . ?
C13 C12 C42 119.6(12) 2_766 . ?
C13 C12 H12 120.2 2_766 . ?
C42 C12 H12 120.2 . . ?
C14 C13 C12 123.6(13) . 2_766 ?
C14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 2_766 . ?
C13 C14 C11 116.0(9) . 2_766 ?
C13 C14 C8 100.7(14) . . ?
C11 C14 C8 139.0(14) 2_766 . ?
C13 C14 C8' 143.0(14) . . ?
C11 C14 C8' 98.4(13) 2_766 . ?
C19 C15 C16 116.0(8) . . ?
C19 C15 C9 101.1(12) . . ?
C16 C15 C9 140.4(13) . . ?
C19 C15 C9' 142.7(12) . . ?
C16 C15 C9' 96.5(12) . . ?
C15 C16 C17 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
N2 C17 C16 121.7(8) . . ?
N2 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
N2 C18 C19 122.7(8) . . ?
N2 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C15 C19 C18 120.3(9) . . ?
C15 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O2 C20 O1 122.7(6) . . ?
O2 C20 C21 120.5(6) . . ?
O1 C20 C21 116.8(6) . . ?
C22 C21 C26 120.6(6) . . ?
C22 C21 C20 121.2(6) . . ?
C26 C21 C20 118.2(6) . . ?
C21 C22 C23 119.1(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 O3 116.2(6) . . ?
C24 C25 C26 119.9(6) . . ?
O3 C25 C26 123.9(6) . . ?
C25 C26 C21 119.1(6) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
O3 C27 C28 110.1(6) . . ?
O3 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
O3 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C33 119.3(7) . . ?
C29 C28 C27 118.4(7) . . ?
C33 C28 C27 122.2(7) . . ?
C30 C29 C28 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 119.9(9) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0(9) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.8(8) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 119.0(7) . . ?
C32 C33 C41 118.5(8) . . ?
C28 C33 C41 122.5(8) . . ?

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 O6 C34 O5 -3.2(5) 1_565 . . . ?
Cd1 O6 C34 C35 179.6(4) 1_565 . . . ?
Cd1 O5 C34 O6 3.1(5) 1_565 . . . ?
Cd1 O5 C34 C35 -179.6(4) 1_565 . . . ?
O6 C34 C35 C40 179.5(5) . . . . ?
O5 C34 C35 C40 2.2(8) . . . . ?
O6 C34 C35 C36 -3.3(8) . . . . ?
O5 C34 C35 C36 179.3(5) . . . . ?
C40 C35 C36 C37 -2.2(9) . . . . ?
C34 C35 C36 C37 -179.4(5) . . . . ?
C35 C36 C37 C38 0.0(10) . . . . ?
C36 C35 C40 C39 1.1(8) . . . . ?
C34 C35 C40 C39 178.4(5) . . . . ?
C36 C37 C38 C39 3.4(11) . . . . ?
C37 C38 C39 O4 176.8(6) . . . . ?
C37 C38 C39 C40 -4.4(10) . . . . ?
C35 C40 C39 O4 -178.9(5) . . . . ?
C35 C40 C39 C38 2.2(9) . . . . ?
C38 C39 O4 C41 -10.9(10) . . . . ?
C40 C39 O4 C41 170.2(6) . . . . ?
C39 O4 C41 C33 -138.0(7) . . . . ?
C5 N1 C1 C2 -2.4(9) . . . . ?
Cd1 N1 C1 C2 173.4(5) . . . . ?
N1 C1 C2 C3 -1.1(12) . . . . ?
C1 C2 C3 C4 3.8(13) . . . . ?
C1 C2 C3 C6' -163.9(9) . . . . ?
C1 C2 C3 C6 -154.2(13) . . . . ?
C2 C3 C4 C5 -3.4(13) . . . . ?
C6' C3 C4 C5 153.8(17) . . . . ?
C6 C3 C4 C5 161.9(9) . . . . ?
C1 N1 C5 C4 2.9(9) . . . . ?
Cd1 N1 C5 C4 -172.8(5) . . . . ?
C3 C4 C5 N1 0.1(12) . . . . ?
C4 C3 C6 C7 172.8(13) . . . . ?
C2 C3 C6 C7 -28(2) . . . . ?
C4 C3 C6 C9 -87.4(14) . . . . ?
C2 C3 C6 C9 71.9(19) . . . . ?
C3 C6 C7 C42 -121.7(15) . . . . ?
C9 C6 C7 C42 121.2(17) . . . . ?
C3 C6 C7 C8 117.5(16) . . . . ?
C9 C6 C7 C8 0.3(13) . . . . ?
C6 C7 C8 C9 -0.4(14) . . . . ?
C42 C7 C8 C9 -112.9(16) . . . . ?
C6 C7 C8 C14 106.1(14) . . . . ?
C42 C7 C8 C14 -6(2) . . . . ?
C14 C8 C9 C15 135.1(13) . . . . ?
C7 C8 C9 C15 -113.7(15) . . . . ?
C14 C8 C9 C6 -110.9(14) . . . . ?
C7 C8 C9 C6 0.3(13) . . . . ?
C7 C6 C9 C8 -0.4(14) . . . . ?
C3 C6 C9 C8 -113.3(14) . . . . ?
C7 C6 C9 C15 105.0(14) . . . . ?
C3 C6 C9 C15 -7.9(19) . . . . ?
C9' C8' C7' C6' -7.2(14) . . . . ?
C14 C8' C7' C6' -114.1(13) . . . . ?
C9' C8' C7' C42 103.8(15) . . . . ?
C14 C8' C7' C42 -3.1(19) . . . . ?
C14 C8' C9' C15 -121.6(13) . . . . ?
C7' C8' C9' C15 127.4(15) . . . . ?
C14 C8' C9' C6' 117.6(14) . . . . ?
C7' C8' C9' C6' 6.6(13) . . . . ?
C42 C7' C6' C3 135.3(14) . . . . ?
C8' C7' C6' C3 -106.8(15) . . . . ?
C42 C7' C6' C9' -111.1(17) . . . . ?
C8' C7' C6' C9' 6.8(13) . . . . ?
C4 C3 C6' C7' 34(3) . . . . ?
C2 C3 C6' C7' -166.6(14) . . . . ?
C4 C3 C6' C9' -63(2) . . . . ?
C2 C3 C6' C9' 95.8(12) . . . . ?
C8' C9' C6' C7' -7.4(14) . . . . ?
C15 C9' C6' C7' -112.8(15) . . . . ?
C8' C9' C6' C3 100.2(14) . . . . ?
C15 C9' C6' C3 -5.2(19) . . . . ?
C6 C7 C42 C10 178.4(15) . . . . ?
C8 C7 C42 C10 -80.7(16) . . . . ?
C6 C7 C42 C12 -24(3) . . . . ?
C8 C7 C42 C12 76(2) . . . . ?
C6' C7' C42 C10 42(3) . . . . ?
C8' C7' C42 C10 -58(2) . . . . ?
C6' C7' C42 C12 -161.3(15) . . . . ?
C8' C7' C42 C12 98.8(13) . . . . ?
C12 C42 C10 C11 -11.1(15) . . . . ?
C7 C42 C10 C11 153.5(12) . . . . ?
C7' C42 C10 C11 143.3(16) . . . . ?
C42 C10 C11 C14 1.3(14) . . . 2_766 ?
C10 C42 C12 C13 10.9(15) . . . 2_766 ?
C7 C42 C12 C13 -143.7(19) . . . 2_766 ?
C7' C42 C12 C13 -151.8(12) . . . 2_766 ?
C12 C13 C14 C11 9.1(17) 2_766 . . 2_766 ?
C12 C13 C14 C8 -152.0(12) 2_766 . . . ?
C12 C13 C14 C8' -147.2(16) 2_766 . . . ?
C9 C8 C14 C13 -162.6(14) . . . . ?
C7 C8 C14 C13 100.2(14) . . . . ?
C9 C8 C14 C11 44(2) . . . 2_766 ?
C7 C8 C14 C11 -53(2) . . . 2_766 ?
C9' C8' C14 C13 -17(3) . . . . ?
C7' C8' C14 C13 77(2) . . . . ?
C9' C8' C14 C11 -175.8(13) . . . 2_766 ?
C7' C8' C14 C11 -81.9(13) . . . 2_766 ?
C8 C9 C15 C19 -168.0(13) . . . . ?
C6 C9 C15 C19 96.2(13) . . . . ?
C8 C9 C15 C16 32(2) . . . . ?
C6 C9 C15 C16 -64(2) . . . . ?
C8' C9' C15 C19 -36(3) . . . . ?
C6' C9' C15 C19 62(2) . . . . ?
C8' C9' C15 C16 172.1(13) . . . . ?
C6' C9' C15 C16 -89.7(14) . . . . ?
C19 C15 C16 C17 -4.5(14) . . . . ?
C9 C15 C16 C17 153.5(15) . . . . ?
C9' C15 C16 C17 156.7(10) . . . . ?
C18 N2 C17 C16 4.1(10) . . . . ?
Cd1 N2 C17 C16 -171.4(5) 2_665 . . . ?
C15 C16 C17 N2 1.0(13) . . . . ?
C17 N2 C18 C19 -5.5(10) . . . . ?
Cd1 N2 C18 C19 170.0(5) 2_665 . . . ?
C16 C15 C19 C18 3.2(14) . . . . ?
C9 C15 C19 C18 -162.7(10) . . . . ?
C9' C15 C19 C18 -145.0(17) . . . . ?
N2 C18 C19 C15 1.9(12) . . . . ?
Cd1 O1 C20 O2 2.3(7) . . . . ?
Cd1 O1 C20 C21 -176.7(4) . . . . ?
O2 C20 C21 C22 2.2(8) . . . . ?
O1 C20 C21 C22 -178.8(5) . . . . ?
O2 C20 C21 C26 -177.0(5) . . . . ?
O1 C20 C21 C26 2.1(7) . . . . ?
C26 C21 C22 C23 0.6(8) . . . . ?
C20 C21 C22 C23 -178.5(5) . . . . ?
C21 C22 C23 C24 1.0(9) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 O3 177.5(5) . . . . ?
C23 C24 C25 C26 -2.8(9) . . . . ?
C27 O3 C25 C24 174.4(6) . . . . ?
C27 O3 C25 C26 -5.3(9) . . . . ?
C24 C25 C26 C21 4.4(8) . . . . ?
O3 C25 C26 C21 -176.0(5) . . . . ?
C22 C21 C26 C25 -3.3(8) . . . . ?
C20 C21 C26 C25 175.9(5) . . . . ?
C25 O3 C27 C28 162.2(6) . . . . ?
O3 C27 C28 C29 102.5(8) . . . . ?
O3 C27 C28 C33 -75.0(9) . . . . ?
C33 C28 C29 C30 0.4(13) . . . . ?
C27 C28 C29 C30 -177.1(8) . . . . ?
C28 C29 C30 C31 -0.9(15) . . . . ?
C29 C30 C31 C32 0.7(16) . . . . ?
C30 C31 C32 C33 0.0(15) . . . . ?
C31 C32 C33 C28 -0.5(13) . . . . ?
C31 C32 C33 C41 -179.8(8) . . . . ?
C29 C28 C33 C32 0.3(11) . . . . ?
C27 C28 C33 C32 177.7(7) . . . . ?
C29 C28 C33 C41 179.6(7) . . . . ?
C27 C28 C33 C41 -3.0(11) . . . . ?
O4 C41 C33 C32 -91.0(9) . . . . ?
O4 C41 C33 C28 89.8(10) . . . . ?

_refine_diff_density_max         1.168
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2008179'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/1
_shelx_SHELXL_version_number     2014/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 Cd N2 O7'
_chemical_formula_weight         622.88

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8069(6)
_cell_length_b                   11.1225(9)
_cell_length_c                   14.1952(12)
_cell_angle_alpha                85.643(7)
_cell_angle_beta                 84.300(7)
_cell_angle_gamma                82.732(7)
_cell_volume                     1214.14(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3369
_cell_measurement_theta_min      2.8650
_cell_measurement_theta_max      27.8310

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10311
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.890
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5011
_reflns_number_gt                4080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.4716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5011
_refine_ls_number_parameters     566
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0059(5) 0.0427(4) 0.3023(3) 0.0302(8) Uani 1 1 d . . . . .
C2 C 0.2801(4) 0.1110(3) 0.4190(3) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.5317(5) 0.2612(3) 0.3250(3) 0.0282(7) Uani 1 1 d . . . . .
C4 C 0.4056(5) 0.2112(3) 0.2691(3) 0.0278(7) Uani 1 1 d . . . . .
C5 C 0.2783(4) 0.1423(3) 0.3136(3) 0.0239(7) Uani 1 1 d . . . . .
C6 C 0.1616(5) 0.0998(3) 0.2580(3) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.1842(5) 0.1178(4) 0.1600(3) 0.0325(8) Uani 1 1 d . . . . .
H7 H 0.111167 0.086041 0.122955 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3150(5) 0.1829(4) 0.1163(3) 0.0391(10) Uani 1 1 d . . . . .
H8 H 0.331021 0.192945 0.050498 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4196(5) 0.2321(4) 0.1713(3) 0.0361(9) Uani 1 1 d . . . . .
H9 H 0.501440 0.280257 0.142411 0.043 Uiso 1 1 calc R U . . .
C10 C 0.471(4) 0.1141(17) 0.7696(14) 0.029(4) Uani 0.416(5) 1 d D . P A 2
H10 H 0.468016 0.033778 0.792806 0.035 Uiso 0.416(5) 1 calc R U P A 2
C11 C 0.5604(17) 0.1879(12) 0.8160(9) 0.028(3) Uani 0.416(5) 1 d D . P A 2
H11 H 0.618587 0.156383 0.868223 0.034 Uiso 0.416(5) 1 calc R U P A 2
C12 C 0.5635(16) 0.3089(10) 0.7845(9) 0.021(2) Uani 0.416(5) 1 d D . P A 2
C13 C 0.468(2) 0.3489(12) 0.7085(9) 0.027(3) Uani 0.416(5) 1 d D . P A 2
H13 H 0.458647 0.430462 0.687222 0.032 Uiso 0.416(5) 1 calc R U P A 2
C14 C 0.386(4) 0.2693(14) 0.6643(16) 0.028(3) Uani 0.416(5) 1 d D . P A 2
H14 H 0.327295 0.298355 0.611785 0.034 Uiso 0.416(5) 1 calc R U P A 2
C17 C 0.7566(12) 0.3913(9) 1.0253(6) 0.0356(19) Uani 0.584(5) 1 d . . P A 1
C18 C 0.754(5) 0.5209(19) 1.0106(18) 0.032(4) Uani 0.416(5) 1 d D . P A 2
H18 H 0.660539 0.561562 0.980885 0.038 Uiso 0.416(5) 1 calc R U P A 2
C19 C 0.830(3) 0.5909(12) 1.0673(12) 0.028(3) Uani 0.416(5) 1 d D . P A 2
H19 H 0.818699 0.674915 1.056568 0.034 Uiso 0.416(5) 1 calc R U P A 2
C20 C 0.9239(13) 0.5351(10) 1.1405(8) 0.026(2) Uani 0.416(5) 1 d D . P A 2
C21 C 0.9249(15) 0.4095(12) 1.1603(8) 0.033(2) Uani 0.416(5) 1 d D . P A 2
H21 H 0.984317 0.372172 1.210389 0.040 Uiso 0.416(5) 1 calc R U P A 2
C22 C 0.8403(15) 0.3394(11) 1.1077(9) 0.029(2) Uani 0.416(5) 1 d D . P A 2
H22 H 0.805804 0.266160 1.133999 0.035 Uiso 0.416(5) 1 calc R U P A 2
C25 C 1.1598(12) 0.6041(9) 1.3465(7) 0.0246(19) Uani 0.416(5) 1 d D . P A 2
C26 C 1.221(3) 0.5275(15) 1.4198(11) 0.036(4) Uani 0.416(5) 1 d D . P A 2
H26 H 1.235490 0.443936 1.414332 0.043 Uiso 0.416(5) 1 calc R U P A 2
C27 C 1.259(7) 0.5735(18) 1.500(2) 0.032(4) Uani 0.416(5) 1 d D . P A 2
H27 H 1.296759 0.522894 1.551372 0.038 Uiso 0.416(5) 1 calc R U P A 2
C28 C 1.138(3) 0.7695(15) 1.4479(13) 0.025(3) Uani 0.416(5) 1 d D . P A 2
H28 H 1.086128 0.844981 1.466588 0.030 Uiso 0.416(5) 1 calc R U P A 2
C29 C 1.1144(17) 0.7277(10) 1.3612(10) 0.026(3) Uani 0.416(5) 1 d D . P A 2
H29 H 1.069178 0.780724 1.313503 0.031 Uiso 0.416(5) 1 calc R U P A 2
Cd1 Cd 0.30477(3) 0.01849(3) 0.60172(2) 0.02470(10) Uani 1 1 d D . . . .
N1 N 1.240(4) 0.6948(18) 1.5036(16) 0.028(5) Uani 0.416(5) 1 d D . P A 2
H1 H 1.295504 0.726165 1.542956 0.034 Uiso 0.416(5) 1 calc R U P A 2
N2 N 0.388(6) 0.1528(16) 0.693(2) 0.027(4) Uani 0.416(5) 1 d D . P A 2
O1 O -0.0894(4) 0.0011(3) 0.2491(2) 0.0568(10) Uani 1 1 d . . . . .
O2 O -0.0292(3) 0.0409(2) 0.3903(2) 0.0329(6) Uani 1 1 d . . . . .
O3 O 0.2305(3) 0.1892(2) 0.47736(19) 0.0320(6) Uani 1 1 d . . . . .
O4 O 0.3473(3) 0.0040(2) 0.44202(18) 0.0274(5) Uani 1 1 d . . . . .
O5 O 0.6240(3) 0.1844(2) 0.3769(2) 0.0349(6) Uani 1 1 d . . . . .
O6 O 0.5412(4) 0.3708(3) 0.3187(2) 0.0463(8) Uani 1 1 d . . . . .
O7B O 1.153(2) 0.029(2) 0.9391(13) 0.114(6) Uani 0.416(5) 1 d G U P A 2
H7BA H 1.246522 -0.016626 0.926203 0.171 Uiso 0.416(5) 1 d G U P A 2
H7BB H 1.084123 0.025243 0.896700 0.171 Uiso 0.416(5) 1 d G U P A 2
C15 C 0.6748(12) 0.3941(9) 0.8230(8) 0.028(2) Uani 0.416(5) 1 d . . P A 2
H15 H 0.600834 0.463469 0.849667 0.034 Uiso 0.416(5) 1 calc R U P A 2
C16 C 0.8078(11) 0.3408(8) 0.8927(7) 0.028(2) Uani 0.416(5) 1 d . . P A 2
H16 H 0.814508 0.251990 0.898528 0.033 Uiso 0.416(5) 1 calc R U P A 2
C23 C 1.0374(11) 0.6174(9) 1.1800(7) 0.030(2) Uani 0.416(5) 1 d D . P A 2
H23 H 0.966515 0.687939 1.206712 0.036 Uiso 0.416(5) 1 calc R U P A 2
C24 C 1.1730(11) 0.5590(9) 1.2498(7) 0.0289(19) Uani 0.416(5) 1 d . . P A 2
H24 H 1.180524 0.470205 1.253007 0.035 Uiso 0.416(5) 1 calc R U P A 2
C16' C 0.6879(8) 0.3168(7) 0.9612(5) 0.0352(16) Uani 0.584(5) 1 d . U P A 1
H16' H 0.687490 0.234864 0.979782 0.042 Uiso 0.584(5) 1 calc R U P A 1
C15' C 0.6254(9) 0.3550(7) 0.8785(6) 0.0368(17) Uani 0.584(5) 1 d . . P A 1
H15' H 0.629727 0.436034 0.858012 0.044 Uiso 0.584(5) 1 calc R U P A 1
C23' C 0.9396(9) 0.5560(7) 1.2308(5) 0.0379(17) Uani 0.584(5) 1 d . . P A 1
H23' H 0.911032 0.639869 1.229551 0.046 Uiso 0.584(5) 1 calc R U P A 1
C24' C 1.0322(9) 0.5061(7) 1.3003(5) 0.0383(17) Uani 0.584(5) 1 d . . P A 1
H24' H 1.057882 0.422032 1.304297 0.046 Uiso 0.584(5) 1 calc R U P A 1
C10A C 0.449(3) 0.0961(13) 0.7803(10) 0.036(3) Uani 0.584(5) 1 d D . P A 1
H10A H 0.429542 0.016302 0.798054 0.044 Uiso 0.584(5) 1 calc R U P A 1
C11A C 0.5228(14) 0.1588(8) 0.8426(7) 0.035(2) Uani 0.584(5) 1 d D . P A 1
H11A H 0.554007 0.121928 0.900430 0.043 Uiso 0.584(5) 1 calc R U P A 1
C12A C 0.5497(12) 0.2778(9) 0.8171(6) 0.0291(18) Uani 0.584(5) 1 d D . P A 1
C13A C 0.4983(15) 0.3301(9) 0.7313(8) 0.035(2) Uani 0.584(5) 1 d D . P A 1
H13A H 0.511718 0.410826 0.713369 0.043 Uiso 0.584(5) 1 calc R U P A 1
C14A C 0.426(2) 0.2592(10) 0.6717(12) 0.036(3) Uani 0.584(5) 1 d D . P A 1
H14A H 0.392538 0.293992 0.613597 0.043 Uiso 0.584(5) 1 calc R U P A 1
N2A N 0.403(4) 0.1438(11) 0.6955(14) 0.027(3) Uani 0.584(5) 1 d D . P A 1
C25A C 1.0970(10) 0.5738(7) 1.3710(6) 0.0323(16) Uani 0.584(5) 1 d D . P A 1
C26A C 1.1881(19) 0.5131(10) 1.4431(7) 0.035(3) Uani 0.584(5) 1 d D . P A 1
H26A H 1.214703 0.429128 1.443922 0.043 Uiso 0.584(5) 1 calc R U P A 1
C27A C 1.239(5) 0.5749(14) 1.5128(15) 0.037(5) Uani 0.584(5) 1 d D . P A 1
H27A H 1.300603 0.532834 1.560350 0.044 Uiso 0.584(5) 1 calc R U P A 1
C28A C 1.137(3) 0.7606(12) 1.4381(10) 0.037(4) Uani 0.584(5) 1 d D . P A 1
H28A H 1.137885 0.844407 1.431795 0.044 Uiso 0.584(5) 1 calc R U P A 1
C29A C 1.0702(13) 0.7021(8) 1.3711(7) 0.030(2) Uani 0.584(5) 1 d D . P A 1
H29A H 1.006920 0.746956 1.325377 0.036 Uiso 0.584(5) 1 calc R U P A 1
N1A N 1.201(2) 0.6957(12) 1.5131(11) 0.027(3) Uani 0.584(5) 1 d D . P A 1
H1A H 1.218721 0.732183 1.561946 0.032 Uiso 0.584(5) 1 calc R U P A 1
C17A C 0.7983(15) 0.3904(11) 0.9896(8) 0.026(2) Uani 0.416(5) 1 d . . P A 2
C18A C 0.755(4) 0.5139(16) 1.0031(14) 0.041(4) Uani 0.584(5) 1 d D . P A 1
H18A H 0.725472 0.555162 0.946370 0.049 Uiso 0.584(5) 1 calc R U P A 1
C19A C 0.8042(19) 0.5644(10) 1.0799(9) 0.034(2) Uani 0.584(5) 1 d D . P A 1
H19A H 0.788808 0.648498 1.081797 0.041 Uiso 0.584(5) 1 calc R U P A 1
C20A C 0.8773(11) 0.4942(9) 1.1559(6) 0.0336(17) Uani 0.584(5) 1 d D . P A 1
C21A C 0.8846(12) 0.3680(8) 1.1522(7) 0.040(2) Uani 0.584(5) 1 d D . P A 1
H21A H 0.916636 0.317412 1.204304 0.048 Uiso 0.584(5) 1 calc R U P A 1
C22A C 0.8452(13) 0.3182(9) 1.0726(7) 0.043(2) Uani 0.584(5) 1 d D . P A 1
H22A H 0.881754 0.238628 1.057271 0.052 Uiso 0.584(5) 1 calc R U P A 1
O7A O 1.0625(19) 0.1047(14) 0.9237(10) 0.119(5) Uani 0.584(5) 1 d G . P A 1
H7AA H 1.038996 0.075371 0.873540 0.178 Uiso 0.584(5) 1 d G U P A 1
H7AB H 0.995579 0.074519 0.967605 0.178 Uiso 0.584(5) 1 d G U P A 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
C1 O2 1.252(5) . ?
C1 O1 1.261(5) . ?
C1 C6 1.503(5) . ?
C2 O3 1.246(4) . ?
C2 O4 1.271(4) . ?
C2 C5 1.512(5) . ?
C2 Cd1 2.732(4) . ?
C3 O6 1.227(5) . ?
C3 O5 1.283(5) . ?
C3 C4 1.507(5) . ?
C4 C9 1.387(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.408(5) . ?
C6 C7 1.387(5) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.334(13) . ?
C10 C11 1.386(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(12) . ?
C12 C15 1.527(12) . ?
C13 C14 1.375(11) . ?
C13 H13 0.9300 . ?
C14 N2 1.329(12) . ?
C14 H14 0.9300 . ?
C17 C22A 1.207(14) . ?
C17 C18A 1.38(2) . ?
C17 C16' 1.457(11) . ?
C18 C19 1.383(13) . ?
C18 C17A 1.50(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(13) . ?
C20 C23 1.522(11) . ?
C21 C22 1.385(13) . ?
C21 H21 0.9300 . ?
C22 C17A 1.777(18) . ?
C22 H22 0.9300 . ?
C25 C26 1.378(12) . ?
C25 C29 1.401(12) . ?
C25 C24 1.486(13) . ?
C26 C27 1.363(13) . ?
C26 H26 0.9300 . ?
C27 N1 1.342(13) . ?
C27 H27 0.9300 . ?
C28 N1 1.343(13) . ?
C28 C29 1.386(14) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
Cd1 N2A 2.247(8) . ?
Cd1 N2 2.245(11) . ?
Cd1 O5 2.260(3) 2_656 ?
Cd1 O4 2.273(3) . ?
Cd1 O2 2.319(2) 2_556 ?
Cd1 O3 2.545(3) . ?
N1 H1 0.8600 . ?
O7B H7BA 0.8500 . ?
O7B H7BB 0.8497 . ?
C15 C16 1.538(13) . ?
C15 C24 1.607(14) 2_767 ?
C15 H15 0.9800 . ?
C16 C17A 1.512(14) . ?
C16 C23 1.601(13) 2_767 ?
C16 H16 0.9800 . ?
C23 C24 1.569(13) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C16' C15' 1.335(10) . ?
C16' H16' 0.9300 . ?
C15' C12A 1.480(10) . ?
C15' H15' 0.9300 . ?
C23' C24' 1.327(10) . ?
C23' C20A 1.462(10) . ?
C23' H23' 0.9300 . ?
C24' C25A 1.464(10) . ?
C24' H24' 0.9300 . ?
C10A N2A 1.343(10) . ?
C10A C11A 1.379(9) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.382(10) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.383(11) . ?
C13A C14A 1.403(10) . ?
C13A H13A 0.9300 . ?
C14A N2A 1.332(10) . ?
C14A H14A 0.9300 . ?
C25A C26A 1.388(10) . ?
C25A C29A 1.417(9) . ?
C26A C27A 1.364(11) . ?
C26A H26A 0.9300 . ?
C27A N1A 1.339(9) . ?
C27A H27A 0.9300 . ?
C28A N1A 1.343(11) . ?
C28A C29A 1.372(11) . ?
C28A H28A 0.9300 . ?
C29A H29A 0.9300 . ?
N1A H1A 0.8600 . ?
C18A C19A 1.373(11) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.408(10) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.402(11) . ?
C21A C22A 1.373(11) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
O7A H7AA 0.8501 . ?
O7A H7AB 0.8501 . ?

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 C1 O1 121.6(4) . . ?
O2 C1 C6 119.5(3) . . ?
O1 C1 C6 118.8(4) . . ?
O3 C2 O4 123.5(4) . . ?
O3 C2 C5 121.0(3) . . ?
O4 C2 C5 115.2(3) . . ?
O3 C2 Cd1 68.1(2) . . ?
O4 C2 Cd1 55.72(18) . . ?
C5 C2 Cd1 170.9(2) . . ?
O6 C3 O5 123.9(4) . . ?
O6 C3 C4 119.3(4) . . ?
O5 C3 C4 116.8(3) . . ?
C9 C4 C5 119.8(3) . . ?
C9 C4 C3 118.6(3) . . ?
C5 C4 C3 121.5(3) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C2 117.8(3) . . ?
C6 C5 C2 123.0(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C1 118.8(3) . . ?
C5 C6 C1 121.7(3) . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C4 121.2(4) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
N2 C10 C11 123.1(11) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.9(10) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 116.0(8) . . ?
C13 C12 C15 119.7(9) . . ?
C11 C12 C15 124.1(9) . . ?
C14 C13 C12 120.7(10) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C13 123.0(11) . . ?
N2 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C22A C17 C18A 133.5(11) . . ?
C22A C17 C16' 103.5(9) . . ?
C18A C17 C16' 119.4(9) . . ?
C19 C18 C17A 130.3(18) . . ?
C19 C18 H18 114.9 . . ?
C17A C18 H18 114.9 . . ?
C18 C19 C20 119.8(12) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.5(9) . . ?
C19 C20 C23 113.8(10) . . ?
C21 C20 C23 126.9(9) . . ?
C22 C21 C20 122.1(10) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C17A 119.5(10) . . ?
C21 C22 H22 120.2 . . ?
C17A C22 H22 120.2 . . ?
C26 C25 C29 118.9(10) . . ?
C26 C25 C24 119.2(10) . . ?
C29 C25 C24 121.0(10) . . ?
C27 C26 C25 120.3(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C26 117.4(15) . . ?
N1 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
N1 C28 C29 116.2(15) . . ?
N1 C28 H28 121.9 . . ?
C29 C28 H28 121.9 . . ?
C28 C29 C25 118.9(11) . . ?
C28 C29 H29 120.5 . . ?
C25 C29 H29 120.5 . . ?
N2A Cd1 O5 120.0(4) . 2_656 ?
N2A Cd1 O4 130.6(7) . . ?
N2 Cd1 O4 130.2(10) . . ?
O5 Cd1 O4 89.74(10) 2_656 . ?
N2A Cd1 O2 127.7(9) . 2_556 ?
O5 Cd1 O2 81.17(9) 2_656 2_556 ?
O4 Cd1 O2 92.69(9) . 2_556 ?
N2A Cd1 O3 92.7(3) . . ?
N2 Cd1 O3 89.9(5) . . ?
O5 Cd1 O3 143.35(9) 2_656 . ?
O4 Cd1 O3 54.45(9) . . ?
O2 Cd1 O3 91.94(9) 2_556 . ?
C27 N1 C28 123.1(16) . . ?
C27 N1 H1 118.5 . . ?
C28 N1 H1 118.5 . . ?
C14 N2 C10 117.2(11) . . ?
C14 N2 Cd1 121.4(10) . . ?
C10 N2 Cd1 120.2(10) . . ?
C1 O1 Cd1 86.1(2) . 2_556 ?
C1 O2 Cd1 98.7(2) . 2_556 ?
C2 O3 Cd1 84.9(2) . . ?
C2 O4 Cd1 96.8(2) . . ?
C3 O5 Cd1 139.4(2) . 2_656 ?
H7BA O7B H7BB 109.5 . . ?
C12 C15 C16 118.7(8) . . ?
C12 C15 C24 116.2(8) . 2_767 ?
C16 C15 C24 90.5(7) . 2_767 ?
C12 C15 H15 110.0 . . ?
C16 C15 H15 110.0 . . ?
C24 C15 H15 110.0 2_767 . ?
C17A C16 C15 119.6(8) . . ?
C17A C16 H16 110.3 . . ?
C15 C16 H16 110.3 . . ?
C23 C16 H16 110.3 2_767 . ?
C20 C23 C24 118.4(8) . . ?
C20 C23 H23 110.7 . . ?
C24 C23 H23 110.7 . . ?
C16 C23 H23 110.7 2_767 . ?
C25 C24 C23 118.3(8) . . ?
C25 C24 H24 110.8 . . ?
C23 C24 H24 110.8 . . ?
C15 C24 H24 110.8 2_767 . ?
C15' C16' C17 126.3(8) . . ?
C15' C16' H16' 116.9 . . ?
C17 C16' H16' 116.9 . . ?
C16' C15' C12A 124.9(8) . . ?
C16' C15' H15' 117.6 . . ?
C12A C15' H15' 117.6 . . ?
C24' C23' C20A 127.3(7) . . ?
C24' C23' H23' 116.3 . . ?
C20A C23' H23' 116.3 . . ?
C23' C24' C25A 124.8(7) . . ?
C23' C24' H24' 117.6 . . ?
C25A C24' H24' 117.6 . . ?
N2A C10A C11A 123.6(9) . . ?
N2A C10A H10A 118.2 . . ?
C11A C10A H10A 118.2 . . ?
C10A C11A C12A 118.5(8) . . ?
C10A C11A H11A 120.8 . . ?
C12A C11A H11A 120.8 . . ?
C13A C12A C11A 119.0(7) . . ?
C13A C12A C15' 117.6(8) . . ?
C11A C12A C15' 123.4(7) . . ?
C12A C13A C14A 118.8(8) . . ?
C12A C13A H13A 120.6 . . ?
C14A C13A H13A 120.6 . . ?
N2A C14A C13A 122.2(9) . . ?
N2A C14A H14A 118.9 . . ?
C13A C14A H14A 118.9 . . ?
C14A N2A C10A 117.9(8) . . ?
C14A N2A Cd1 125.2(8) . . ?
C10A N2A Cd1 116.8(7) . . ?
C26A C25A C29A 116.5(7) . . ?
C26A C25A C24' 120.6(8) . . ?
C29A C25A C24' 123.0(7) . . ?
C27A C26A C25A 120.9(9) . . ?
C27A C26A H26A 119.6 . . ?
C25A C26A H26A 119.6 . . ?
N1A C27A C26A 120.5(11) . . ?
N1A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
N1A C28A C29A 119.3(11) . . ?
N1A C28A H28A 120.3 . . ?
C29A C28A H28A 120.3 . . ?
C28A C29A C25A 120.3(8) . . ?
C28A C29A H29A 119.9 . . ?
C25A C29A H29A 119.9 . . ?
C27A N1A C28A 120.9(10) . . ?
C27A N1A H1A 119.5 . . ?
C28A N1A H1A 119.5 . . ?
C18 C17A C16 125.6(12) . . ?
C18 C17A C22 94.9(10) . . ?
C16 C17A C22 139.4(10) . . ?
C19A C18A C17 107.5(13) . . ?
C19A C18A H18A 126.2 . . ?
C17 C18A H18A 126.2 . . ?
C18A C19A C20A 122.7(10) . . ?
C18A C19A H19A 118.6 . . ?
C20A C19A H19A 118.6 . . ?
C21A C20A C19A 115.7(8) . . ?
C21A C20A C23' 125.5(8) . . ?
C19A C20A C23' 118.9(8) . . ?
C22A C21A C20A 120.9(8) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C17 C22A C21A 111.0(9) . . ?
C17 C22A H22A 124.5 . . ?
C21A C22A H22A 124.5 . . ?
H7AA O7A H7AB 104.5 . . ?

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
O6 C3 C4 C9 57.9(5) . . . . ?
O5 C3 C4 C9 -121.9(4) . . . . ?
O6 C3 C4 C5 -123.6(4) . . . . ?
O5 C3 C4 C5 56.6(5) . . . . ?
C9 C4 C5 C6 -2.7(6) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C9 C4 C5 C2 173.8(3) . . . . ?
C3 C4 C5 C2 -4.7(5) . . . . ?
O3 C2 C5 C4 74.0(4) . . . . ?
O4 C2 C5 C4 -100.7(4) . . . . ?
O3 C2 C5 C6 -109.6(4) . . . . ?
O4 C2 C5 C6 75.7(4) . . . . ?
C4 C5 C6 C7 5.5(5) . . . . ?
C2 C5 C6 C7 -170.8(3) . . . . ?
C4 C5 C6 C1 -170.3(3) . . . . ?
C2 C5 C6 C1 13.4(6) . . . . ?
O2 C1 C6 C7 -170.3(4) . . . . ?
O1 C1 C6 C7 7.5(6) . . . . ?
O2 C1 C6 C5 5.6(6) . . . . ?
O1 C1 C6 C5 -176.6(4) . . . . ?
C5 C6 C7 C8 -3.5(6) . . . . ?
C1 C6 C7 C8 172.5(4) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C7 C8 C9 C4 4.5(7) . . . . ?
C5 C4 C9 C8 -2.3(6) . . . . ?
C3 C4 C9 C8 176.2(4) . . . . ?
N2 C10 C11 C12 1(4) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C10 C11 C12 C15 -172.7(18) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C15 C12 C13 C14 170.9(18) . . . . ?
C12 C13 C14 N2 3(4) . . . . ?
C17A C18 C19 C20 -24(5) . . . . ?
C18 C19 C20 C21 -6(3) . . . . ?
C18 C19 C20 C23 165(2) . . . . ?
C19 C20 C21 C22 2.0(19) . . . . ?
C23 C20 C21 C22 -167.7(11) . . . . ?
C20 C21 C22 C17A 23.8(16) . . . . ?
C29 C25 C26 C27 -9(4) . . . . ?
C24 C25 C26 C27 160(3) . . . . ?
C25 C26 C27 N1 -2(6) . . . . ?
N1 C28 C29 C25 15(3) . . . . ?
C26 C25 C29 C28 2(2) . . . . ?
C24 C25 C29 C28 -166.9(15) . . . . ?
C26 C27 N1 C28 21(6) . . . . ?
C29 C28 N1 C27 -28(5) . . . . ?
C13 C14 N2 C10 1(5) . . . . ?
C13 C14 N2 Cd1 -166(2) . . . . ?
C11 C10 N2 C14 -3(5) . . . . ?
C11 C10 N2 Cd1 164(3) . . . . ?
O2 C1 O1 Cd1 8.4(4) . . . 2_556 ?
C6 C1 O1 Cd1 -169.3(3) . . . 2_556 ?
O1 C1 O2 Cd1 -9.4(4) . . . 2_556 ?
C6 C1 O2 Cd1 168.3(3) . . . 2_556 ?
O4 C2 O3 Cd1 -5.5(3) . . . . ?
C5 C2 O3 Cd1 -179.8(3) . . . . ?
O3 C2 O4 Cd1 6.2(4) . . . . ?
C5 C2 O4 Cd1 -179.3(2) . . . . ?
O6 C3 O5 Cd1 -166.9(3) . . . 2_656 ?
C4 C3 O5 Cd1 12.9(6) . . . 2_656 ?
C13 C12 C15 C16 -167.5(11) . . . . ?
C11 C12 C15 C16 7.3(16) . . . . ?
C13 C12 C15 C24 -61.2(14) . . . 2_767 ?
C11 C12 C15 C24 113.7(12) . . . 2_767 ?
C12 C15 C16 C17A -122.7(11) . . . . ?
C24 C15 C16 C17A 116.8(9) 2_767 . . . ?
C12 C15 C16 C23 118.8(10) . . . 2_767 ?
C24 C15 C16 C23 -1.7(6) 2_767 . . 2_767 ?
C19 C20 C23 C24 -169.5(12) . . . . ?
C21 C20 C23 C24 0.6(16) . . . . ?
C19 C20 C23 C16 -65.1(14) . . . 2_767 ?
C21 C20 C23 C16 104.9(12) . . . 2_767 ?
C26 C25 C24 C23 152.7(12) . . . . ?
C29 C25 C24 C23 -38.2(13) . . . . ?
C26 C25 C24 C15 -103.6(14) . . . 2_767 ?
C29 C25 C24 C15 65.5(12) . . . 2_767 ?
C20 C23 C24 C25 -121.0(10) . . . . ?
C16 C23 C24 C25 120.3(8) 2_767 . . . ?
C20 C23 C24 C15 120.4(9) . . . 2_767 ?
C16 C23 C24 C15 1.7(6) 2_767 . . 2_767 ?
C22A C17 C16' C15' -159.1(9) . . . . ?
C18A C17 C16' C15' 2.3(19) . . . . ?
C17 C16' C15' C12A -177.3(8) . . . . ?
C20A C23' C24' C25A 177.3(8) . . . . ?
N2A C10A C11A C12A 1(3) . . . . ?
C10A C11A C12A C13A 1.3(17) . . . . ?
C10A C11A C12A C15' 178.9(14) . . . . ?
C16' C15' C12A C13A -177.0(9) . . . . ?
C16' C15' C12A C11A 5.3(13) . . . . ?
C11A C12A C13A C14A -2.0(16) . . . . ?
C15' C12A C13A C14A -179.8(12) . . . . ?
C12A C13A C14A N2A 1(3) . . . . ?
C13A C14A N2A C10A 1(4) . . . . ?
C13A C14A N2A Cd1 -175.6(17) . . . . ?
C11A C10A N2A C14A -2(4) . . . . ?
C11A C10A N2A Cd1 175.1(19) . . . . ?
C23' C24' C25A C26A 177.8(10) . . . . ?
C23' C24' C25A C29A -1.6(13) . . . . ?
C29A C25A C26A C27A 4(2) . . . . ?
C24' C25A C26A C27A -176(2) . . . . ?
C25A C26A C27A N1A 0(4) . . . . ?
N1A C28A C29A C25A -12(3) . . . . ?
C26A C25A C29A C28A 1.9(18) . . . . ?
C24' C25A C29A C28A -178.7(14) . . . . ?
C26A C27A N1A C28A -10(5) . . . . ?
C29A C28A N1A C27A 16(4) . . . . ?
C19 C18 C17A C16 -136(3) . . . . ?
C19 C18 C17A C22 41(4) . . . . ?
C15 C16 C17A C18 -38(2) . . . . ?
C23 C16 C17A C18 67(2) 2_767 . . . ?
C15 C16 C17A C22 147.0(12) . . . . ?
C23 C16 C17A C22 -107.5(14) 2_767 . . . ?
C21 C22 C17A C18 -39.0(19) . . . . ?
C21 C22 C17A C16 136.6(13) . . . . ?
C22A C17 C18A C19A -33(3) . . . . ?
C16' C17 C18A C19A 172.1(13) . . . . ?
C17 C18A C19A C20A 12(3) . . . . ?
C18A C19A C20A C21A -5(2) . . . . ?
C18A C19A C20A C23' 174.8(17) . . . . ?
C24' C23' C20A C21A 9.4(14) . . . . ?
C24' C23' C20A C19A -170.1(10) . . . . ?
C19A C20A C21A C22A 8.7(14) . . . . ?
C23' C20A C21A C22A -170.8(9) . . . . ?
C18A C17 C22A C21A 38(2) . . . . ?
C16' C17 C22A C21A -164.6(8) . . . . ?
C20A C21A C22A C17 -21.6(14) . . . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2008177'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N4 O6 S Zn'
_chemical_formula_sum            'C28 H22 N4 O6 S Zn'
_chemical_formula_weight         607.92
_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'
S S 0.1246 0.1234 '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                   8.7349(4)
_cell_length_b                   9.9047(4)
_cell_length_c                   14.6223(5)
_cell_angle_alpha                99.202(2)
_cell_angle_beta                 103.688(2)
_cell_angle_gamma                92.437(2)
_cell_volume                     1209.06(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18224
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                3646
_reflns_number_total             4248
_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_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.087
_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)+(0.0437P)²+2.2139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C7'-C6'
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C7')
Uanis(C6) = Uanis(C6')
4. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C6'(H6'), C7'(H7')
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C2(H2), C4(H4A), C5(H5), C6(H6), C7(H7), C9(H9),
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
  C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O -0.6660(5) 0.0615(3) 1.0031(2) 0.0629(10) Uani 1 1 d . . . . .
Zn1 Zn -0.31361(5) 0.10719(4) 1.09093(3) 0.02074(14) Uani 1 1 d . . . . .
N1 N 0.5254(3) 0.7008(3) 0.19725(19) 0.0217(6) Uani 1 1 d . . . . .
H1 H 0.565431 0.734736 0.156637 0.026 Uiso 1 1 calc R U . . .
N2 N -0.2173(3) 0.2173(3) 1.00085(19) 0.0217(6) Uani 1 1 d . . . . .
N3 N -0.0771(3) 0.1181(3) 1.1834(2) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.0753(3) 0.1510(3) 1.1854(2) 0.0236(7) Uani 1 1 d . . . . .
H4 H 0.106130 0.182995 1.140770 0.028 Uiso 1 1 calc R U . . .
O1 O -0.4803(3) 0.2426(3) 1.09469(19) 0.0332(6) Uani 1 1 d . . . . .
O2 O -0.6500(4) 0.2773(3) 0.9479(2) 0.0464(8) Uani 1 1 d . . . . .
O3 O -0.7541(3) 0.2606(3) 1.08279(19) 0.0339(6) Uani 1 1 d . . . . .
O6 O -0.3535(3) 0.0371(3) 1.20759(17) 0.0258(6) Uani 1 1 d . . . . .
O5 O -0.2424(3) -0.0027(3) 1.35471(18) 0.0315(6) Uani 1 1 d . . . . .
S1 S -0.63899(10) 0.21170(8) 1.03009(6) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.5231(4) 0.5662(4) 0.1966(2) 0.0223(7) Uani 1 1 d . . . . .
H1A H 0.561909 0.510454 0.151252 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4644(4) 0.5089(3) 0.2616(2) 0.0203(7) Uani 1 1 d . . . . .
H2 H 0.464259 0.414850 0.260944 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4045(4) 0.5929(3) 0.3291(2) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.4062(4) 0.7333(4) 0.3252(2) 0.0234(8) Uani 1 1 d . . . . .
H4A H 0.365075 0.791868 0.368068 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4672(4) 0.7847(4) 0.2595(3) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.468485 0.878173 0.257699 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3432(4) 0.5312(4) 0.3983(2) 0.0192(8) Uani 0.934(5) 1 d . . P A 1
H6 H 0.350380 0.437364 0.395938 0.023 Uiso 0.934(5) 1 calc R U P A 1
C7 C 0.2777(4) 0.5957(4) 0.4649(2) 0.0182(8) Uani 0.934(5) 1 d . . P A 1
H7 H 0.267090 0.688981 0.466272 0.022 Uiso 0.934(5) 1 calc R U P A 1
C6' C 0.427(7) 0.483(5) 0.427(3) 0.0192(8) Uani 0.066(5) 1 d D . P A 2
H6' H 0.351851 0.400852 0.404901 0.023 Uiso 0.066(5) 1 calc R U P A 2
C7' C 0.409(6) 0.557(5) 0.522(3) 0.0182(8) Uani 0.066(5) 1 d D . P A 2
H7' H 0.424711 0.654913 0.519411 0.022 Uiso 0.066(5) 1 calc R U P A 2
C8 C 0.2209(4) 0.5325(4) 0.5362(2) 0.0216(7) Uani 1 1 d . . . . .
C9 C 0.2150(4) 0.3908(3) 0.5367(2) 0.0197(7) Uani 1 1 d . . . . .
H9 H 0.250019 0.332560 0.490845 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1581(4) 0.3375(4) 0.6042(2) 0.0228(8) Uani 1 1 d . . . . .
H10 H 0.155057 0.243304 0.603112 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1044(4) 0.4210(4) 0.6746(2) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.1106(4) 0.5620(4) 0.6741(2) 0.0231(8) Uani 1 1 d . . . . .
H12 H 0.076036 0.620187 0.720247 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1670(4) 0.6158(4) 0.6063(2) 0.0245(8) Uani 1 1 d . . . . .
H13 H 0.169344 0.709981 0.607251 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0460(4) 0.3569(4) 0.7444(2) 0.0237(8) Uani 1 1 d . . . . .
H14 H 0.057465 0.263557 0.742043 0.028 Uiso 1 1 calc R U . . .
C15 C -0.0218(4) 0.4168(4) 0.8110(2) 0.0209(7) Uani 1 1 d . . . . .
H15 H -0.030796 0.510694 0.815708 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0835(4) 0.3471(3) 0.8775(2) 0.0183(7) Uani 1 1 d . . . . .
C17 C -0.0661(5) 0.2102(4) 0.8846(3) 0.0275(8) Uani 1 1 d . . . . .
H17 H -0.008875 0.158609 0.847598 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1328(5) 0.1509(4) 0.9456(3) 0.0301(9) Uani 1 1 d . . . . .
H18 H -0.118494 0.059103 0.948926 0.036 Uiso 1 1 calc R U . . .
C19 C -0.2310(4) 0.3505(4) 0.9971(2) 0.0208(7) Uani 1 1 d . . . . .
H19 H -0.286293 0.399801 1.036473 0.025 Uiso 1 1 calc R U . . .
C20 C -0.1668(4) 0.4182(3) 0.9375(2) 0.0190(7) Uani 1 1 d . . . . .
H20 H -0.179117 0.510960 0.937475 0.023 Uiso 1 1 calc R U . . .
C21 C -0.2365(4) 0.0317(3) 1.2779(2) 0.0229(8) Uani 1 1 d . . . . .
C22 C -0.0791(4) 0.0732(3) 1.2644(2) 0.0214(7) Uani 1 1 d . . . . .
C23 C 0.0766(4) 0.0763(3) 1.3215(2) 0.0194(7) Uani 1 1 d . . . . .
C24 C 0.1476(4) 0.0434(3) 1.4115(2) 0.0236(8) Uani 1 1 d . . . . .
H24 H 0.086717 0.009729 1.448493 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3084(4) 0.0624(4) 1.4427(3) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.356738 0.043126 1.502477 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4047(4) 0.1110(4) 1.3862(3) 0.0255(8) Uani 1 1 d . . . . .
H26 H 0.513999 0.122251 1.409736 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3382(4) 0.1413(4) 1.2977(3) 0.0246(8) Uani 1 1 d . . . . .
H27 H 0.400264 0.170319 1.259741 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1741(4) 0.1269(3) 1.2674(2) 0.0206(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 Zn1 1.959(3) 2_457 ?
O4 S1 1.471(3) . ?
Zn1 N2 2.131(3) . ?
Zn1 N3 2.173(3) . ?
Zn1 O1 2.025(3) . ?
Zn1 O6 2.038(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.330(5) . ?
N1 C5 1.338(5) . ?
N2 C18 1.336(5) . ?
N2 C19 1.338(4) . ?
N3 N4 1.350(4) . ?
N3 C22 1.334(4) . ?
N4 H4 0.8600 . ?
N4 C28 1.363(4) . ?
O1 S1 1.470(3) . ?
O2 S1 1.440(3) . ?
O3 S1 1.459(3) . ?
O6 C21 1.277(4) . ?
O5 C21 1.236(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.366(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(5) . ?
C3 C4 1.400(5) . ?
C3 C6 1.453(5) . ?
C3 C6' 1.91(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.358(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.334(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.466(5) . ?
C6' H6' 0.9800 . ?
C6' C7' 1.55(7) 2_666 ?
C6' C7' 1.51(2) . ?
C7' H7' 0.9800 . ?
C7' C8 1.72(5) . ?
C8 C9 1.404(5) . ?
C8 C13 1.395(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(5) . ?
C11 C12 1.396(5) . ?
C11 C14 1.461(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.330(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.464(5) . ?
C16 C17 1.389(5) . ?
C16 C20 1.393(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.484(5) . ?
C22 C23 1.414(5) . ?
C23 C24 1.411(5) . ?
C23 C28 1.418(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.364(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.430(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(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
S1 O4 Zn1 150.9(2) . 2_457 ?
O4 Zn1 N2 89.82(13) 2_457 . ?
O4 Zn1 N3 105.62(15) 2_457 . ?
O4 Zn1 O1 125.65(15) 2_457 . ?
O4 Zn1 O6 102.92(12) 2_457 . ?
N2 Zn1 N3 88.29(11) . . ?
O1 Zn1 N2 90.08(11) . . ?
O1 Zn1 N3 128.70(11) . . ?
O1 Zn1 O6 91.67(11) . . ?
O6 Zn1 N2 162.84(11) . . ?
O6 Zn1 N3 77.32(10) . . ?
C1 N1 H1 119.2 . . ?
C1 N1 C5 121.7(3) . . ?
C5 N1 H1 119.2 . . ?
C18 N2 Zn1 118.3(2) . . ?
C18 N2 C19 116.8(3) . . ?
C19 N2 Zn1 124.9(2) . . ?
N4 N3 Zn1 141.0(2) . . ?
C22 N3 Zn1 111.4(2) . . ?
C22 N3 N4 107.5(3) . . ?
N3 N4 H4 124.5 . . ?
N3 N4 C28 111.1(3) . . ?
C28 N4 H4 124.5 . . ?
S1 O1 Zn1 120.58(16) . . ?
C21 O6 Zn1 119.1(2) . . ?
O1 S1 O4 107.2(2) . . ?
O2 S1 O4 111.9(2) . . ?
O2 S1 O1 110.18(18) . . ?
O2 S1 O3 110.61(16) . . ?
O3 S1 O4 108.55(19) . . ?
O3 S1 O1 108.29(16) . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 120.9(3) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C6 119.1(3) . . ?
C2 C3 C6' 100.4(13) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C6 123.5(3) . . ?
C4 C3 C6' 136.4(13) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 H6 116.7 . . ?
C7 C6 C3 126.5(3) . . ?
C7 C6 H6 116.7 . . ?
C6 C7 H7 117.1 . . ?
C6 C7 C8 125.8(3) . . ?
C8 C7 H7 117.1 . . ?
C3 C6' H6' 110.0 . . ?
C7' C6' C3 114(3) . . ?
C7' C6' C3 122(3) 2_666 . ?
C7' C6' H6' 110.0 . . ?
C7' C6' H6' 110.0 2_666 . ?
C7' C6' C7' 89(4) . 2_666 ?
C6' C7' H7' 105.4 . . ?
C6' C7' H7' 105.4 2_666 . ?
C6' C7' C8 134(4) 2_666 . ?
C6' C7' C8 112(3) . . ?
C8 C7' H7' 105.4 . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 C7' 99.1(16) . . ?
C13 C8 C7 119.0(3) . . ?
C13 C8 C7' 122.2(14) . . ?
C13 C8 C9 117.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C14 118.6(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C14 123.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C11 C14 H14 116.3 . . ?
C15 C14 C11 127.4(3) . . ?
C15 C14 H14 116.3 . . ?
C14 C15 H15 117.3 . . ?
C14 C15 C16 125.5(3) . . ?
C16 C15 H15 117.3 . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 C20 116.3(3) . . ?
C20 C16 C15 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
N2 C18 C17 123.7(3) . . ?
N2 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N2 C19 H19 118.5 . . ?
N2 C19 C20 123.1(3) . . ?
C20 C19 H19 118.5 . . ?
C16 C20 H20 120.1 . . ?
C19 C20 C16 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
O6 C21 C22 115.3(3) . . ?
O5 C21 O6 126.6(3) . . ?
O5 C21 C22 118.1(3) . . ?
N3 C22 C21 116.8(3) . . ?
N3 C22 C23 110.2(3) . . ?
C23 C22 C21 133.0(3) . . ?
C22 C23 C28 104.6(3) . . ?
C24 C23 C22 136.2(3) . . ?
C24 C23 C28 119.1(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.1(3) . . ?
C28 C27 H27 121.4 . . ?
N4 C28 C23 106.6(3) . . ?
N4 C28 C27 130.7(3) . . ?
C27 C28 C23 122.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O4 S1 O1 -107.5(6) 2_457 . . . ?
Zn1 O4 S1 O2 13.4(6) 2_457 . . . ?
Zn1 O4 S1 O3 135.8(5) 2_457 . . . ?
Zn1 N2 C18 C17 179.5(3) . . . . ?
Zn1 N2 C19 C20 -179.9(2) . . . . ?
Zn1 N3 N4 C28 -176.3(3) . . . . ?
Zn1 N3 C22 C21 -2.6(4) . . . . ?
Zn1 N3 C22 C23 177.7(2) . . . . ?
Zn1 O1 S1 O4 24.2(2) . . . . ?
Zn1 O1 S1 O2 -97.8(2) . . . . ?
Zn1 O1 S1 O3 141.12(17) . . . . ?
Zn1 O6 C21 O5 176.7(3) . . . . ?
Zn1 O6 C21 C22 -2.4(4) . . . . ?
N1 C1 C2 C3 0.6(5) . . . . ?
N2 C19 C20 C16 0.1(5) . . . . ?
N3 N4 C28 C23 -0.6(4) . . . . ?
N3 N4 C28 C27 177.6(3) . . . . ?
N3 C22 C23 C24 179.6(4) . . . . ?
N3 C22 C23 C28 -0.3(4) . . . . ?
N4 N3 C22 C21 179.6(3) . . . . ?
N4 N3 C22 C23 -0.1(4) . . . . ?
O6 C21 C22 N3 3.4(5) . . . . ?
O6 C21 C22 C23 -177.0(3) . . . . ?
O5 C21 C22 N3 -175.8(3) . . . . ?
O5 C21 C22 C23 3.8(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C6 -179.7(3) . . . . ?
C1 C2 C3 C6' -156.5(17) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C2 C3 C6 C7 -177.6(4) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C6 C7 C8 -178.0(3) . . . . ?
C3 C6' C7' C6' -125(4) . . . 2_666 ?
C3 C6' C7' C8 96(4) . . . . ?
C4 C3 C6 C7 1.7(6) . . . . ?
C5 N1 C1 C2 -1.8(5) . . . . ?
C6 C3 C4 C5 179.1(3) . . . . ?
C6 C7 C8 C9 -6.5(6) . . . . ?
C6 C7 C8 C13 174.7(4) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C7 C8 C13 C12 179.1(3) . . . . ?
C6' C3 C4 C5 145(2) . . . . ?
C6' C7' C8 C9 65(4) . . . . ?
C6' C7' C8 C9 -51(5) 2_666 . . . ?
C6' C7' C8 C13 81(5) 2_666 . . . ?
C6' C7' C8 C13 -164(3) . . . . ?
C7' C6' C7' C6' -0.001(4) 2_666 . . 2_666 ?
C7' C6' C7' C8 -139(4) 2_666 . . . ?
C7' C8 C9 C10 133.9(14) . . . . ?
C7' C8 C13 C12 -122.5(19) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C8 C13 C12 0.3(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C9 C10 C11 C14 -179.8(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C14 C15 -173.8(4) . . . . ?
C11 C12 C13 C8 -0.4(6) . . . . ?
C11 C14 C15 C16 177.8(3) . . . . ?
C12 C11 C14 C15 6.5(6) . . . . ?
C13 C8 C9 C10 0.0(5) . . . . ?
C14 C11 C12 C13 180.0(3) . . . . ?
C14 C15 C16 C17 5.8(6) . . . . ?
C14 C15 C16 C20 -173.3(3) . . . . ?
C15 C16 C17 C18 -177.3(3) . . . . ?
C15 C16 C20 C19 177.1(3) . . . . ?
C16 C17 C18 N2 0.3(6) . . . . ?
C17 C16 C20 C19 -2.1(5) . . . . ?
C18 N2 C19 C20 2.1(5) . . . . ?
C19 N2 C18 C17 -2.3(6) . . . . ?
C20 C16 C17 C18 1.9(5) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 C28 -179.9(4) . . . . ?
C22 N3 N4 C28 0.4(4) . . . . ?
C22 C23 C24 C25 -179.6(4) . . . . ?
C22 C23 C28 N4 0.5(4) . . . . ?
C22 C23 C28 C27 -177.9(3) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C23 C28 N4 -179.4(3) . . . . ?
C24 C23 C28 C27 2.2(5) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C26 C27 C28 N4 178.7(3) . . . . ?
C26 C27 C28 C23 -3.3(5) . . . . ?
C28 C23 C24 C25 0.2(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_2
_database_code_depnum_ccdc_archive 'CCDC 2008176'
loop_
_audit_author_name
_audit_author_address
'Hu Fei-Long'
;guangxi University for nationalities
China
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 N8 O12 S2 Zn2'
_chemical_formula_weight         1215.85

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7635(4)
_cell_length_b                   9.9015(5)
_cell_length_c                   14.6288(7)
_cell_angle_alpha                99.4460(10)
_cell_angle_beta                 103.6800(10)
_cell_angle_gamma                92.4660(10)
_cell_volume                     1212.19(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.155
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20636
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6029
_reflns_number_gt                5436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.5130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6029
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.19092(3) 0.60935(2) 0.59113(2) 0.01563(8) Uani 1 1 d . . . . .
N1 N 0.4256(2) 0.61810(18) 0.68345(12) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.5781(2) 0.65075(18) 0.68573(12) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.605958 0.686601 0.637221 0.021 Uiso 1 1 d R U . . .
N3 N 0.2880(2) 0.71997(18) 0.50166(12) 0.0175(3) Uani 1 1 d . . . . .
N4 N 1.0255(2) 1.20208(19) -0.30362(12) 0.0186(4) Uani 1 1 d . . . . .
H4A H 1.060120 1.232932 -0.344642 0.022 Uiso 1 1 d R U . . .
O1 O -0.1548(2) 0.7708(2) 0.44606(13) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.02359(19) 0.74255(17) 0.59277(12) 0.0257(3) Uani 1 1 d . . . . .
O3 O -0.24904(19) 0.76291(17) 0.58553(11) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.14845(18) 0.53806(17) 0.70684(11) 0.0214(3) Uani 1 1 d . . . . .
O5 O 0.25835(19) 0.49631(18) 0.85351(11) 0.0255(4) Uani 1 1 d . . . . .
O6 O 0.1665(3) 0.44198(18) 0.49325(13) 0.0385(5) Uani 1 1 d . . . . .
S1 S -0.13824(6) 0.70979(5) 0.53081(3) 0.01503(11) Uani 1 1 d . . . . .
C1 C 0.9660(3) 1.2862(2) -0.24207(15) 0.0195(4) Uani 1 1 d . . . . .
H1 H 0.966748 1.379545 -0.244152 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9039(3) 1.2347(2) -0.17592(15) 0.0183(4) Uani 1 1 d . . . . .
H2 H 0.862206 1.293252 -0.133357 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9030(2) 1.0941(2) -0.17217(14) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.9643(3) 1.0102(2) -0.23912(15) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.964276 0.916150 -0.239578 0.022 Uiso 1 1 calc R U . . .
C5 C 1.0245(3) 1.0668(2) -0.30406(15) 0.0201(4) Uani 1 1 d . . . . .
H5 H 1.064761 1.010888 -0.348677 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8430(2) 1.0315(2) -0.10265(15) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.851038 0.937721 -0.105068 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7776(2) 1.0961(2) -0.03579(14) 0.0169(4) Uani 1 1 d . . . . .
H7 H 0.767743 1.189563 -0.034071 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7201(2) 1.0336(2) 0.03485(14) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.7164(3) 0.8923(2) 0.03561(15) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.751310 0.834336 -0.010572 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6616(3) 0.8379(2) 0.10400(15) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.660897 0.743778 0.103380 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6071(2) 0.9214(2) 0.17419(14) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.6102(3) 1.0628(2) 0.17351(15) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.574743 1.120676 0.219482 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6658(3) 1.1172(2) 0.10496(15) 0.0207(4) Uani 1 1 d . . . . .
H13 H 0.666914 1.211301 0.105630 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5493(3) 0.8575(2) 0.24442(15) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.562166 0.764469 0.242740 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4803(2) 0.9182(2) 0.31059(14) 0.0177(4) Uani 1 1 d . . . . .
H15 H 0.470353 1.011985 0.314760 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4190(2) 0.8488(2) 0.37717(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.4405(3) 0.7118(2) 0.38536(15) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.499491 0.660731 0.349273 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3740(3) 0.6532(2) 0.44703(16) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.389482 0.561817 0.451205 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2710(2) 0.8526(2) 0.49616(15) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.213999 0.901631 0.534547 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3341(2) 0.9197(2) 0.43621(14) 0.0166(4) Uani 1 1 d . . . . .
H20 H 0.320015 1.012059 0.435231 0.020 Uiso 1 1 calc R U . . .
C21 C 0.2644(3) 0.5317(2) 0.77743(15) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.4228(2) 0.5734(2) 0.76395(14) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.5779(2) 0.5762(2) 0.82183(14) 0.0153(4) Uani 1 1 d . . . . .
C24 C 0.6478(3) 0.5435(2) 0.91200(15) 0.0184(4) Uani 1 1 d . . . . .
H24 H 0.586533 0.509965 0.948629 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8089(3) 0.5629(2) 0.94388(16) 0.0223(4) Uani 1 1 d . . . . .
H25 H 0.856813 0.544351 1.003861 0.027 Uiso 1 1 calc R U . . .
C26 C 0.9046(3) 0.6105(2) 0.88756(16) 0.0222(4) Uani 1 1 d . . . . .
H26 H 1.013489 0.620966 0.911245 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8401(3) 0.6414(2) 0.79902(16) 0.0197(4) Uani 1 1 d . . . . .
H27 H 0.902611 0.670839 0.761637 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6754(2) 0.6263(2) 0.76801(14) 0.0163(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.9718(17) . ?
Zn1 O2 2.0157(16) . ?
Zn1 O4 2.0420(15) . ?
Zn1 N3 2.1338(17) . ?
Zn1 N1 2.1665(18) . ?
N1 C22 1.329(3) . ?
N1 N2 1.353(2) . ?
N2 C28 1.365(3) . ?
N3 C19 1.341(3) . ?
N3 C18 1.341(3) . ?
N4 C1 1.337(3) . ?
N4 C5 1.338(3) . ?
O1 S1 1.4462(16) . ?
O2 S1 1.4812(17) . ?
O3 S1 1.4607(16) . ?
O4 C21 1.278(3) . ?
O5 C21 1.232(3) . ?
O6 S1 1.4821(18) 2_566 ?
C1 C2 1.371(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.399(3) . ?
C3 C6 1.458(3) . ?
C4 C5 1.372(3) . ?
C6 C7 1.336(3) . ?
C7 C8 1.461(3) . ?
C8 C13 1.396(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.401(3) . ?
C11 C14 1.464(3) . ?
C12 C13 1.385(3) . ?
C14 C15 1.335(3) . ?
C15 C16 1.465(3) . ?
C16 C20 1.394(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.372(3) . ?
C19 C20 1.381(3) . ?
C21 C22 1.498(3) . ?
C22 C23 1.417(3) . ?
C23 C24 1.412(3) . ?
C23 C28 1.416(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.423(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.400(3) . ?

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
O6 Zn1 O2 123.22(8) . . ?
O6 Zn1 O4 103.69(7) . . ?
O2 Zn1 O4 91.98(7) . . ?
O6 Zn1 N3 89.04(7) . . ?
O2 Zn1 N3 89.91(7) . . ?
O4 Zn1 N3 163.30(7) . . ?
O6 Zn1 N1 106.57(8) . . ?
O2 Zn1 N1 130.16(7) . . ?
O4 Zn1 N1 77.58(6) . . ?
N3 Zn1 N1 88.55(7) . . ?
C22 N1 N2 107.56(17) . . ?
C22 N1 Zn1 111.55(13) . . ?
N2 N1 Zn1 140.85(13) . . ?
N1 N2 C28 110.76(17) . . ?
C19 N3 C18 116.89(18) . . ?
C19 N3 Zn1 125.02(14) . . ?
C18 N3 Zn1 118.08(14) . . ?
C1 N4 C5 121.91(18) . . ?
S1 O2 Zn1 121.98(10) . . ?
C21 O4 Zn1 119.00(13) . . ?
S1 O6 Zn1 147.52(13) 2_566 . ?
O1 S1 O3 110.35(10) . . ?
O1 S1 O2 110.36(11) . . ?
O3 S1 O2 108.34(10) . . ?
O1 S1 O6 111.75(12) . 2_566 ?
O3 S1 O6 108.73(11) . 2_566 ?
O2 S1 O6 107.20(11) . 2_566 ?
N4 C1 C2 120.0(2) . . ?
C1 C2 C3 120.27(19) . . ?
C4 C3 C2 117.47(18) . . ?
C4 C3 C6 118.72(18) . . ?
C2 C3 C6 123.81(18) . . ?
C5 C4 C3 119.91(19) . . ?
N4 C5 C4 120.40(19) . . ?
C7 C6 C3 126.22(19) . . ?
C6 C7 C8 126.10(19) . . ?
C13 C8 C9 117.91(18) . . ?
C13 C8 C7 119.21(18) . . ?
C9 C8 C7 122.88(18) . . ?
C10 C9 C8 120.85(19) . . ?
C9 C10 C11 121.31(19) . . ?
C10 C11 C12 118.01(18) . . ?
C10 C11 C14 118.77(19) . . ?
C12 C11 C14 123.22(19) . . ?
C13 C12 C11 120.55(19) . . ?
C12 C13 C8 121.37(19) . . ?
C15 C14 C11 127.1(2) . . ?
C14 C15 C16 125.2(2) . . ?
C20 C16 C17 116.77(18) . . ?
C20 C16 C15 119.95(19) . . ?
C17 C16 C15 123.29(19) . . ?
C18 C17 C16 119.50(19) . . ?
N3 C18 C17 123.8(2) . . ?
N3 C19 C20 123.11(19) . . ?
C19 C20 C16 119.86(19) . . ?
O5 C21 O4 127.1(2) . . ?
O5 C21 C22 118.12(19) . . ?
O4 C21 C22 114.81(18) . . ?
N1 C22 C23 110.50(18) . . ?
N1 C22 C21 116.98(18) . . ?
C23 C22 C21 132.52(18) . . ?
C24 C23 C28 119.28(19) . . ?
C24 C23 C22 136.43(19) . . ?
C28 C23 C22 104.29(17) . . ?
C25 C24 C23 117.9(2) . . ?
C24 C25 C26 121.7(2) . . ?
C27 C26 C25 121.6(2) . . ?
C26 C27 C28 116.6(2) . . ?
N2 C28 C27 130.33(19) . . ?
N2 C28 C23 106.88(18) . . ?
C27 C28 C23 122.77(19) . . ?

_refine_diff_density_max         1.017
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2008178'
loop_
_audit_author_name
_audit_author_address
'Hu feilong'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2020-07-14 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 Cd N2 O6, H2 O'
_chemical_formula_sum            'C29 H20 Cd N2 O7'
_chemical_formula_weight         620.88
_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 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      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                   7.9063(6)
_cell_length_b                   11.1283(6)
_cell_length_c                   14.1644(8)
_cell_angle_alpha                84.249(5)
_cell_angle_beta                 85.233(6)
_cell_angle_gamma                81.271(6)
_cell_volume                     1222.68(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8310
_cell_measurement_theta_min      2.8650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11636
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_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                4733
_reflns_number_total             5584
_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_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.050
_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)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O7B(0.5) H7BA(0.5) H7BB(0.5) O7A(0.5) H7AA(0.5) H7AB(0.5)
4.a Riding coordinates:
 N2(H2A)
4.b Free rotating group:
 O7B(H7BA,H7BB), O7A(H7AA,H7AB)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0807(4) 0.7433(3) 0.3317(2) 0.0341(7) Uani 1 1 d . . . . .
H1 H 1.113373 0.709139 0.391284 0.041 Uiso 1 1 calc R U . . .
C2 C 1.0122(4) 0.6725(3) 0.2747(2) 0.0362(7) Uani 1 1 d . . . . .
H2 H 1.003243 0.591605 0.295340 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9563(3) 0.7209(3) 0.1867(2) 0.0304(6) Uani 1 1 d . . . . .
C4 C 0.9795(4) 0.8411(3) 0.1599(2) 0.0412(8) Uani 1 1 d . . . . .
H4 H 0.945194 0.878451 0.101494 0.049 Uiso 1 1 calc R U . . .
C5 C 1.0533(4) 0.9049(3) 0.2199(2) 0.0378(7) Uani 1 1 d . . . . .
H5 H 1.069697 0.984710 0.199643 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8819(3) 0.6475(3) 0.1257(2) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.883546 0.565103 0.145326 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8124(3) 0.6890(3) 0.0448(2) 0.0381(7) Uani 1 1 d . . . . .
H7 H 0.806944 0.772506 0.028762 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7427(3) 0.6213(3) -0.0232(2) 0.0334(7) Uani 1 1 d . . . . .
C9 C 0.7375(4) 0.4960(3) -0.0103(2) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.777708 0.451078 0.044330 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6732(4) 0.4384(3) -0.0782(2) 0.0383(7) Uani 1 1 d . . . . .
H10 H 0.671248 0.354678 -0.068175 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6110(3) 0.5010(3) -0.1611(2) 0.0334(7) Uani 1 1 d . . . . .
C12 C 0.6183(4) 0.6263(3) -0.1743(2) 0.0423(8) Uani 1 1 d . . . . .
H12 H 0.579902 0.670918 -0.229473 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6820(4) 0.6842(3) -0.1065(2) 0.0406(7) Uani 1 1 d . . . . .
H13 H 0.684522 0.767802 -0.116587 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5423(3) 0.4366(3) -0.2302(2) 0.0363(7) Uani 1 1 d . . . . .
H14 H 0.559023 0.351828 -0.220730 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4581(4) 0.4858(3) -0.3056(2) 0.0367(7) Uani 1 1 d . . . . .
H15 H 0.440277 0.570589 -0.314978 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3914(3) 0.4202(3) -0.3746(2) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.4178(3) 0.2927(3) -0.3728(2) 0.0359(7) Uani 1 1 d . . . . .
H17 H 0.479442 0.246011 -0.325479 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3532(4) 0.2367(3) -0.4406(2) 0.0381(7) Uani 1 1 d . . . . .
H18 H 0.371448 0.152016 -0.439123 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2376(4) 0.4244(3) -0.5140(2) 0.0379(7) Uani 1 1 d . . . . .
H19 H 0.176400 0.468310 -0.562728 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2995(4) 0.4850(3) -0.4483(2) 0.0356(7) Uani 1 1 d . . . . .
H20 H 0.280388 0.569877 -0.452549 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5005(3) 1.0432(3) 0.3019(2) 0.0321(7) Uani 1 1 d . . . . .
C22 C 0.6544(3) 1.0994(2) 0.25727(18) 0.0274(6) Uani 1 1 d . . . . .
C23 C 0.6737(3) 1.1187(3) 0.1585(2) 0.0349(7) Uani 1 1 d . . . . .
H23 H 0.602474 1.086580 0.121711 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7966(4) 1.1847(3) 0.1146(2) 0.0402(8) Uani 1 1 d . . . . .
H24 H 0.810798 1.194497 0.048549 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8987(4) 1.2363(3) 0.1690(2) 0.0364(7) Uani 1 1 d . . . . .
H25 H 0.975328 1.286282 0.139567 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8875(3) 1.2138(2) 0.26743(18) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.7675(3) 1.1431(2) 0.31257(18) 0.0238(6) Uani 1 1 d . . . . .
C28 C 0.7727(3) 1.1111(2) 0.41837(18) 0.0258(6) Uani 1 1 d . . . . .
C29 C 1.0099(3) 1.2644(3) 0.32326(19) 0.0279(6) Uani 1 1 d . . . . .
Cd1 Cd 1.19701(2) 0.98317(2) 0.39770(2) 0.02642(7) Uani 1 1 d . . . . .
N1 N 1.1024(3) 0.8587(2) 0.30521(15) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.2643(3) 0.3024(2) -0.50894(17) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.209363 0.262711 -0.555438 0.053 Uiso 1 1 d R U . . .
O1 O 1.1075(2) 1.18696(16) 0.37528(14) 0.0348(5) Uani 1 1 d . . . . .
O2 O 1.0136(3) 1.37483(18) 0.31597(16) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.7250(2) 1.18983(17) 0.47567(13) 0.0361(5) Uani 1 1 d . . . . .
O4 O 0.8404(2) 1.00277(16) 0.44381(12) 0.0299(4) Uani 1 1 d . . . . .
O5 O 0.4658(2) 1.04528(19) 0.38952(14) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.4084(3) 1.0010(2) 0.24989(16) 0.0611(7) Uani 1 1 d . . . . .
O7B O 0.4379(15) 0.8854(9) 0.0824(9) 0.107(3) Uani 0.5 1 d G U P A 2
H7BA H 0.458667 0.902971 0.136931 0.161 Uiso 0.5 1 d G U P A 2
H7BB H 0.502818 0.924074 0.043691 0.161 Uiso 0.5 1 d G U P A 2
O7A O 0.3626(16) 0.9637(14) 0.0610(7) 0.139(5) Uani 0.5 1 d G . P B 1
H7AA H 0.385993 0.963649 0.118532 0.209 Uiso 0.5 1 d G U P B 1
H7AB H 0.255896 0.990146 0.061071 0.209 Uiso 0.5 1 d G U P B 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
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C1 N1 1.334(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 C4 1.388(4) . ?
C3 C6 1.459(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 N1 1.330(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.323(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.469(4) . ?
C8 C9 1.395(4) . ?
C8 C13 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 C12 1.397(4) . ?
C11 C14 1.453(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.332(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.454(4) . ?
C16 C17 1.401(4) . ?
C16 C20 1.398(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(4) . ?
C18 H18 0.9300 . ?
C18 N2 1.334(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(4) . ?
C19 N2 1.338(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.515(4) . ?
C21 Cd1 2.795(3) 1_455 ?
C21 O5 1.251(3) . ?
C21 O6 1.247(3) . ?
C22 C23 1.393(4) . ?
C22 C27 1.405(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 C27 1.397(4) . ?
C26 C29 1.503(4) . ?
C27 C28 1.508(3) . ?
C28 Cd1 2.725(3) 2_776 ?
C28 O3 1.249(3) . ?
C28 O4 1.272(3) . ?
C29 O1 1.283(3) . ?
C29 O2 1.228(3) . ?
Cd1 N1 2.244(2) . ?
Cd1 O1 2.2695(18) . ?
Cd1 O3 2.5368(19) 2_776 ?
Cd1 O4 2.2578(17) 2_776 ?
Cd1 O5 2.323(2) 1_655 ?
Cd1 O6 2.579(2) 1_655 ?
N2 H2A 0.9902 . ?
O7B H7BA 0.8501 . ?
O7B H7BB 0.8500 . ?
O7A H7AA 0.8499 . ?
O7A H7AB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.6 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 116.0(3) . . ?
C2 C3 C6 121.3(3) . . ?
C4 C3 C6 122.7(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C3 C6 H6 117.4 . . ?
C7 C6 C3 125.2(3) . . ?
C7 C6 H6 117.4 . . ?
C6 C7 H7 115.5 . . ?
C6 C7 C8 129.0(3) . . ?
C8 C7 H7 115.5 . . ?
C9 C8 C7 123.6(3) . . ?
C13 C8 C7 118.8(3) . . ?
C13 C8 C9 117.6(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.2(3) . . ?
C10 C11 C14 120.3(3) . . ?
C12 C11 C14 122.4(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 121.9(3) . . ?
C12 C13 H13 119.0 . . ?
C11 C14 H14 116.5 . . ?
C15 C14 C11 127.0(3) . . ?
C15 C14 H14 116.5 . . ?
C14 C15 H15 116.8 . . ?
C14 C15 C16 126.4(3) . . ?
C16 C15 H15 116.8 . . ?
C17 C16 C15 123.1(3) . . ?
C20 C16 C15 119.8(3) . . ?
C20 C16 C17 117.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
N2 C18 C17 120.7(3) . . ?
N2 C18 H18 119.7 . . ?
C20 C19 H19 119.7 . . ?
N2 C19 H19 119.7 . . ?
N2 C19 C20 120.5(3) . . ?
C16 C20 H20 119.8 . . ?
C19 C20 C16 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 Cd1 168.99(19) . 1_455 ?
O5 C21 C22 118.7(3) . . ?
O5 C21 Cd1 55.31(14) . 1_455 ?
O6 C21 C22 119.3(3) . . ?
O6 C21 Cd1 67.08(16) . 1_455 ?
O6 C21 O5 122.0(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 119.3(3) . . ?
C27 C22 C21 121.8(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 C29 118.5(2) . . ?
C27 C26 C29 121.2(2) . . ?
C22 C27 C28 122.9(2) . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 C28 118.0(2) . . ?
C27 C28 Cd1 170.89(18) . 2_776 ?
O3 C28 C27 121.1(2) . . ?
O3 C28 Cd1 68.01(14) . 2_776 ?
O3 C28 O4 123.1(2) . . ?
O4 C28 C27 115.6(2) . . ?
O4 C28 Cd1 55.32(12) . 2_776 ?
O1 C29 C26 116.7(2) . . ?
O2 C29 C26 119.4(2) . . ?
O2 C29 O1 123.9(3) . . ?
N1 Cd1 O1 118.90(7) . . ?
N1 Cd1 O3 92.33(7) . 2_776 ?
N1 Cd1 O4 131.12(8) . 2_776 ?
N1 Cd1 O5 128.14(7) . 1_655 ?
N1 Cd1 O6 79.47(8) . 1_655 ?
O1 Cd1 O3 143.13(6) . 2_776 ?
O1 Cd1 O5 82.81(7) . 1_655 ?
O1 Cd1 O6 89.20(8) . 1_655 ?
O3 Cd1 O6 117.24(7) 2_776 1_655 ?
O4 Cd1 O1 88.73(7) 2_776 . ?
O4 Cd1 O3 54.69(6) 2_776 2_776 ?
O4 Cd1 O5 92.27(7) 2_776 1_655 ?
O4 Cd1 O6 144.79(7) 2_776 1_655 ?
O5 Cd1 O3 93.18(7) 1_655 2_776 ?
O5 Cd1 O6 52.62(7) 1_655 1_655 ?
C1 N1 Cd1 124.80(18) . . ?
C5 N1 C1 117.0(2) . . ?
C5 N1 Cd1 118.04(19) . . ?
C18 N2 C19 121.2(3) . . ?
C18 N2 H2A 121.3 . . ?
C19 N2 H2A 117.3 . . ?
C29 O1 Cd1 140.43(18) . . ?
C28 O3 Cd1 84.82(15) . 2_776 ?
C28 O4 Cd1 108.33(15) . . ?
C28 O4 Cd1 97.08(14) . 2_776 ?
Cd1 O4 Cd1 106.18(7) 2_776 . ?
C21 O5 Cd1 98.41(18) . 1_455 ?
C21 O6 Cd1 86.47(18) . 1_455 ?
H7BA O7B H7BB 104.5 . . ?
H7AA O7A H7AB 104.5 . . ?

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
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 C6 -179.5(2) . . . . ?
C2 C1 N1 C5 0.4(4) . . . . ?
C2 C1 N1 Cd1 175.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C6 C7 174.0(3) . . . . ?
C3 C4 C5 N1 -1.4(5) . . . . ?
C3 C6 C7 C8 176.6(3) . . . . ?
C4 C3 C6 C7 -7.7(4) . . . . ?
C4 C5 N1 C1 1.4(4) . . . . ?
C4 C5 N1 Cd1 -174.3(2) . . . . ?
C6 C3 C4 C5 -178.8(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C8 C13 -177.3(3) . . . . ?
C7 C8 C9 C10 -178.7(3) . . . . ?
C7 C8 C13 C12 178.6(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C11 C14 -179.3(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C10 C11 C14 C15 170.3(3) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C11 C14 C15 C16 179.4(3) . . . . ?
C12 C11 C14 C15 -10.0(5) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 C11 C12 C13 179.0(3) . . . . ?
C14 C15 C16 C17 -4.1(5) . . . . ?
C14 C15 C16 C20 177.5(3) . . . . ?
C15 C16 C17 C18 -179.2(3) . . . . ?
C15 C16 C20 C19 179.4(3) . . . . ?
C16 C17 C18 N2 -0.1(4) . . . . ?
C17 C16 C20 C19 0.9(4) . . . . ?
C17 C18 N2 C19 0.9(4) . . . . ?
C20 C16 C17 C18 -0.7(4) . . . . ?
C20 C19 N2 C18 -0.8(4) . . . . ?
C21 C22 C23 C24 170.8(3) . . . . ?
C21 C22 C27 C26 -168.2(2) . . . . ?
C21 C22 C27 C28 15.5(4) . . . . ?
C22 C21 O5 Cd1 169.1(2) . . . 1_455 ?
C22 C21 O6 Cd1 -170.0(2) . . . 1_455 ?
C22 C23 C24 C25 -2.3(4) . . . . ?
C22 C27 C28 O3 -111.7(3) . . . . ?
C22 C27 C28 O4 73.5(3) . . . . ?
C23 C22 C27 C26 5.4(4) . . . . ?
C23 C22 C27 C28 -171.0(2) . . . . ?
C23 C24 C25 C26 5.2(4) . . . . ?
C24 C25 C26 C27 -2.8(4) . . . . ?
C24 C25 C26 C29 175.6(2) . . . . ?
C25 C26 C27 C22 -2.5(4) . . . . ?
C25 C26 C27 C28 174.0(2) . . . . ?
C25 C26 C29 O1 -120.9(3) . . . . ?
C25 C26 C29 O2 58.0(3) . . . . ?
C26 C27 C28 O3 71.9(3) . . . . ?
C26 C27 C28 O4 -102.9(3) . . . . ?
C26 C29 O1 Cd1 13.8(4) . . . . ?
C27 C22 C23 C24 -3.0(4) . . . . ?
C27 C26 C29 O1 57.4(3) . . . . ?
C27 C26 C29 O2 -123.7(3) . . . . ?
C27 C28 O3 Cd1 -179.8(2) . . . 2_776 ?
C27 C28 O4 Cd1 71.1(2) . . . . ?
C27 C28 O4 Cd1 -179.18(18) . . . 2_776 ?
C29 C26 C27 C22 179.1(2) . . . . ?
C29 C26 C27 C28 -4.4(3) . . . . ?
Cd1 C21 C22 C23 -113.4(10) 1_455 . . . ?
Cd1 C21 C22 C27 60.2(11) 1_455 . . . ?
Cd1 C28 O4 Cd1 -109.69(12) 2_776 . . . ?
N1 C1 C2 C3 -2.2(4) . . . . ?
N2 C19 C20 C16 -0.1(4) . . . . ?
O2 C29 O1 Cd1 -165.0(2) . . . . ?
O3 C28 O4 Cd1 -103.6(2) . . . . ?
O3 C28 O4 Cd1 6.1(3) . . . 2_776 ?
O4 C28 O3 Cd1 -5.4(2) . . . 2_776 ?
O5 C21 C22 C23 -167.6(3) . . . . ?
O5 C21 C22 C27 6.1(4) . . . . ?
O5 C21 O6 Cd1 7.0(3) . . . 1_455 ?
O6 C21 C22 C23 9.5(4) . . . . ?
O6 C21 C22 C27 -176.9(3) . . . . ?
O6 C21 O5 Cd1 -7.9(3) . . . 1_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
