# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1943121'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-16 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            'C40 H30 Cd N4 O6'
_chemical_formula_weight         775.08

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                   8.4912(11)
_cell_length_b                   12.7255(16)
_cell_length_c                   16.048(2)
_cell_angle_alpha                98.1330(10)
_cell_angle_beta                 91.0690(10)
_cell_angle_gamma                99.4790(10)
_cell_volume                     1691.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6507
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   sadabs
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13623
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.283
_diffrn_reflns_theta_max         27.638
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7241
_reflns_number_gt                6322
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0700P)²+0.1568P] 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         7241
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Cd1 Cd 0.15685(2) 0.44137(2) 0.42851(2) 0.02600(8) Uani 1 1 d . . . . .
O1 O 0.3801(3) 0.37165(18) 0.35210(14) 0.0433(5) Uani 1 1 d . . . . .
O2 O 0.1309(3) 0.29574(19) 0.31568(14) 0.0430(5) Uani 1 1 d . . . . .
O3 O 0.1167(3) -0.39636(17) -0.45782(15) 0.0406(5) Uani 1 1 d . . . . .
O4 O 0.3284(3) -0.39785(18) -0.53404(14) 0.0408(5) Uani 1 1 d . . . . .
O5 O 0.1993(3) 0.1255(2) 0.01006(14) 0.0561(7) Uani 1 1 d . . . . .
O6 O 0.1982(3) -0.00820(17) -0.30043(14) 0.0395(5) Uani 1 1 d . . . . .
N1 N 0.2091(3) 0.3492(2) 0.53455(15) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.3175(3) 0.3199(2) 0.65292(15) 0.0303(5) Uani 1 1 d . . . . .
C21 C 0.2786(4) -0.0721(2) -0.35526(18) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.2174(3) -0.1777(2) -0.38987(17) 0.0273(6) Uani 1 1 d . . . . .
H22 H 0.1154 -0.2095 -0.3776 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2475(3) -0.3505(2) -0.48079(17) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.3116(3) -0.2357(2) -0.44359(17) 0.0287(6) Uani 1 1 d . . . . .
C13 C -0.0309(4) 0.0268(3) -0.2239(2) 0.0385(7) Uani 1 1 d . . . . .
C2 C 0.3347(4) 0.2409(2) 0.22864(18) 0.0338(7) Uani 1 1 d . . . . .
C29 C 0.5767(4) 0.3984(3) 0.88771(18) 0.0320(6) Uani 1 1 d . . . . .
C24 C 0.1522(4) 0.2458(3) 0.5470(2) 0.0386(7) Uani 1 1 d . . . . .
H24 H 0.0791 0.1967 0.5111 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2352(4) 0.2130(3) 0.15648(19) 0.0368(7) Uani 1 1 d . . . . .
H7 H 0.1351 0.2336 0.1556 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4082(3) 0.3425(3) 0.73173(17) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.2805(4) 0.3079(2) 0.30489(18) 0.0336(7) Uani 1 1 d . . . . .
C25 C 0.2180(4) 0.2256(3) 0.6195(2) 0.0398(7) Uani 1 1 d . . . . .
H25 H 0.1999 0.1615 0.6421 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3088(4) 0.3910(3) 0.59885(18) 0.0326(6) Uani 1 1 d . . . . .
H23 H 0.3660 0.4608 0.6061 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0258(4) 0.1225(3) -0.08255(19) 0.0384(7) Uani 1 1 d . . . . .
C32 C 0.6663(4) 0.4332(3) 0.97103(18) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.4625(4) -0.1882(3) -0.4624(2) 0.0381(7) Uani 1 1 d . . . . .
H18 H 0.5240 -0.2268 -0.4985 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0442(4) 0.0604(2) -0.14473(19) 0.0373(7) Uani 1 1 d . . . . .
H14 H 0.1425 0.0412 -0.1333 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2866(4) 0.1542(3) 0.0857(2) 0.0425(8) Uani 1 1 d . . . . .
C20 C 0.4299(4) -0.0246(3) -0.3739(2) 0.0403(7) Uani 1 1 d . . . . .
H20 H 0.4700 0.0462 -0.3508 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0480(4) 0.1572(3) 0.0051(2) 0.0458(8) Uani 1 1 d . . . . .
H8A H 0.0595 0.2348 0.0192 0.055 Uiso 1 1 calc R U . . .
H8B H -0.0212 0.1246 0.0452 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0357(4) -0.0489(3) -0.2887(2) 0.0474(9) Uani 1 1 d . . . . .
H15A H 0.0271 -0.1191 -0.2704 0.057 Uiso 1 1 calc R U . . .
H15B H -0.0254 -0.0575 -0.3416 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4821(4) 0.2089(3) 0.2302(2) 0.0443(8) Uani 1 1 d . . . . .
H3 H 0.5494 0.2286 0.2783 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4325(5) 0.1203(3) 0.0881(2) 0.0508(9) Uani 1 1 d . . . . .
H5 H 0.4651 0.0793 0.0410 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2448(5) 0.1201(4) -0.1794(3) 0.0658(12) Uani 1 1 d . . . . .
H11 H -0.3414 0.1415 -0.1914 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5217(4) -0.0830(3) -0.4273(2) 0.0455(8) Uani 1 1 d . . . . .
H19 H 0.6237 -0.0513 -0.4395 0.055 Uiso 1 1 calc R U . . .
C10 C -0.1716(5) 0.1514(3) -0.1013(2) 0.0548(10) Uani 1 1 d . . . . .
H10 H -0.2201 0.1926 -0.0601 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4600(5) 0.3087(3) 0.8712(2) 0.0530(10) Uani 1 1 d . . . . .
H28 H 0.4366 0.2657 0.9132 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7768(6) 0.5245(4) 0.9850(3) 0.0776(16) Uani 1 1 d . . . . .
H37 H 0.7953 0.5663 0.9419 0.093 Uiso 1 1 calc R U . . .
C4 C 0.5297(5) 0.1469(3) 0.1597(2) 0.0552(10) Uani 1 1 d . . . . .
H4 H 0.6277 0.1234 0.1612 0.066 Uiso 1 1 calc R U . . .
C12 C -0.1760(5) 0.0567(3) -0.2409(2) 0.0558(10) Uani 1 1 d . . . . .
H12 H -0.2274 0.0342 -0.2936 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3758(5) 0.2798(3) 0.7940(2) 0.0503(9) Uani 1 1 d . . . . .
H27 H 0.2979 0.2183 0.7848 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6092(5) 0.4560(4) 0.8225(2) 0.0700(14) Uani 1 1 d . . . . .
H30 H 0.6896 0.5161 0.8306 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5271(6) 0.4286(4) 0.7451(2) 0.0726(15) Uani 1 1 d . . . . .
H31 H 0.5538 0.4695 0.7022 0.087 Uiso 1 1 calc R U . . .
C35 C 0.8384(4) 0.4987(3) 1.12544(18) 0.0334(7) Uani 1 1 d . . . . .
C33 C 0.6415(5) 0.3760(3) 1.0365(2) 0.0574(11) Uani 1 1 d . . . . .
H33 H 0.5660 0.3133 1.0298 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7269(5) 0.4093(4) 1.1140(2) 0.0627(12) Uani 1 1 d . . . . .
H34 H 0.7061 0.3691 1.1578 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8636(6) 0.5580(4) 1.0613(3) 0.0822(18) Uani 1 1 d . . . . .
H36 H 0.9387 0.6210 1.0684 0.099 Uiso 1 1 calc R U . . .
N3 N 0.9306(3) 0.5326(2) 1.20352(15) 0.0363(6) Uani 1 1 d . . . . .
C38 C 0.9632(4) 0.4691(3) 1.2593(2) 0.0418(8) Uani 1 1 d . . . . .
H38 H 0.9241 0.3956 1.2539 0.050 Uiso 1 1 calc R U . . .
C39 C 1.0098(5) 0.6335(3) 1.2337(2) 0.0507(9) Uani 1 1 d . . . . .
H39 H 1.0107 0.6954 1.2088 0.061 Uiso 1 1 calc R U . . .
N4 N 1.0579(3) 0.5236(2) 1.32276(16) 0.0376(6) Uani 1 1 d . . . . .
C40 C 1.0861(5) 0.6262(3) 1.3063(2) 0.0482(9) Uani 1 1 d . . . . .
H40 H 1.1493 0.6835 1.3403 0.058 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
Cd1 N1 2.275(2) . ?
Cd1 O4 2.304(2) 1_566 ?
Cd1 N4 2.328(2) 1_454 ?
Cd1 O3 2.371(2) 2 ?
Cd1 O2 2.380(2) . ?
Cd1 O1 2.494(2) . ?
Cd1 O3 2.626(2) 1_566 ?
O1 C1 1.235(4) . ?
O2 C1 1.272(4) . ?
O3 C16 1.254(4) . ?
O3 Cd1 2.371(2) 2 ?
O3 Cd1 2.626(2) 1_544 ?
O4 C16 1.256(3) . ?
O4 Cd1 2.304(2) 1_544 ?
O5 C6 1.381(4) . ?
O5 C8 1.413(4) . ?
O6 C21 1.380(3) . ?
O6 C15 1.418(4) . ?
N1 C23 1.314(4) . ?
N1 C24 1.369(4) . ?
N2 C23 1.349(4) . ?
N2 C25 1.381(4) . ?
N2 C26 1.436(3) . ?
C21 C20 1.385(4) . ?
C21 C22 1.390(4) . ?
C22 C17 1.402(4) . ?
C22 H22 0.9300 . ?
C16 C17 1.506(4) . ?
C17 C18 1.382(4) . ?
C13 C12 1.381(5) . ?
C13 C14 1.389(4) . ?
C13 C15 1.499(4) . ?
C2 C3 1.380(5) . ?
C2 C7 1.389(4) . ?
C2 C1 1.513(4) . ?
C29 C30 1.367(5) . ?
C29 C28 1.374(5) . ?
C29 C32 1.499(4) . ?
C24 C25 1.357(4) . ?
C24 H24 0.9300 . ?
C7 C6 1.388(4) . ?
C7 H7 0.9300 . ?
C26 C31 1.352(5) . ?
C26 C27 1.369(4) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C9 C14 1.388(4) . ?
C9 C10 1.387(5) . ?
C9 C8 1.505(4) . ?
C32 C33 1.361(5) . ?
C32 C37 1.356(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C6 C5 1.379(5) . ?
C20 C19 1.390(5) . ?
C20 H20 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C5 C4 1.371(5) . ?
C5 H5 0.9300 . ?
C11 C10 1.367(5) . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C28 C27 1.390(4) . ?
C28 H28 0.9300 . ?
C37 C36 1.393(5) . ?
C37 H37 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C30 C31 1.384(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C35 C34 1.343(5) . ?
C35 C36 1.361(5) . ?
C35 N3 1.438(4) . ?
C33 C34 1.402(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
N3 C38 1.342(4) . ?
N3 C39 1.365(5) . ?
C38 N4 1.323(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.345(5) . ?
C39 H39 0.9300 . ?
N4 C40 1.353(5) . ?
N4 Cd1 2.328(2) 1_656 ?
C40 H40 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
N1 Cd1 O4 101.47(9) . 1_566 ?
N1 Cd1 N4 170.20(9) . 1_454 ?
O4 Cd1 N4 85.88(9) 1_566 1_454 ?
N1 Cd1 O3 86.59(9) . 2 ?
O4 Cd1 O3 128.86(7) 1_566 2 ?
N4 Cd1 O3 83.74(9) 1_454 2 ?
N1 Cd1 O2 97.91(9) . . ?
O4 Cd1 O2 136.07(8) 1_566 . ?
N4 Cd1 O2 80.77(9) 1_454 . ?
O3 Cd1 O2 91.10(8) 2 . ?
N1 Cd1 O1 88.12(8) . . ?
O4 Cd1 O1 87.74(8) 1_566 . ?
N4 Cd1 O1 98.73(9) 1_454 . ?
O3 Cd1 O1 143.33(7) 2 . ?
O2 Cd1 O1 53.81(8) . . ?
N1 Cd1 O3 88.89(8) . 1_566 ?
O4 Cd1 O3 52.37(7) 1_566 1_566 ?
N4 Cd1 O3 90.57(9) 1_454 1_566 ?
O3 Cd1 O3 77.79(8) 2 1_566 ?
O2 Cd1 O3 166.65(8) . 1_566 ?
O1 Cd1 O3 138.37(7) . 1_566 ?
C1 O1 Cd1 89.00(19) . . ?
C1 O2 Cd1 93.37(18) . . ?
C16 O3 Cd1 163.7(2) . 2 ?
C16 O3 Cd1 85.21(17) . 1_544 ?
Cd1 O3 Cd1 102.21(8) 2 1_544 ?
C16 O4 Cd1 100.29(19) . 1_544 ?
C6 O5 C8 117.8(2) . . ?
C21 O6 C15 116.7(2) . . ?
C23 N1 C24 105.9(2) . . ?
C23 N1 Cd1 123.3(2) . . ?
C24 N1 Cd1 130.8(2) . . ?
C23 N2 C25 106.9(2) . . ?
C23 N2 C26 125.3(3) . . ?
C25 N2 C26 127.8(3) . . ?
O6 C21 C20 115.3(3) . . ?
O6 C21 C22 124.1(3) . . ?
C20 C21 C22 120.5(3) . . ?
C21 C22 C17 119.0(3) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
O3 C16 O4 121.9(3) . . ?
O3 C16 C17 119.7(2) . . ?
O4 C16 C17 118.4(3) . . ?
C18 C17 C22 120.5(3) . . ?
C18 C17 C16 119.9(3) . . ?
C22 C17 C16 119.6(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 C15 119.3(3) . . ?
C14 C13 C15 121.1(3) . . ?
C3 C2 C7 120.2(3) . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 119.3(3) . . ?
C30 C29 C28 115.9(3) . . ?
C30 C29 C32 120.5(3) . . ?
C28 C29 C32 123.5(3) . . ?
C25 C24 N1 110.0(3) . . ?
C25 C24 H24 125.0 . . ?
N1 C24 H24 125.0 . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C31 C26 C27 119.2(3) . . ?
C31 C26 N2 119.1(3) . . ?
C27 C26 N2 121.7(3) . . ?
O1 C1 O2 123.4(3) . . ?
O1 C1 C2 119.7(3) . . ?
O2 C1 C2 116.8(3) . . ?
C24 C25 N2 105.8(3) . . ?
C24 C25 H25 127.1 . . ?
N2 C25 H25 127.1 . . ?
N1 C23 N2 111.4(3) . . ?
N1 C23 H23 124.3 . . ?
N2 C23 H23 124.3 . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 C8 122.6(3) . . ?
C10 C9 C8 118.7(3) . . ?
C33 C32 C37 116.4(3) . . ?
C33 C32 C29 122.3(3) . . ?
C37 C32 C29 121.2(3) . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C9 C14 C13 120.7(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C5 C6 O5 115.8(3) . . ?
C5 C6 C7 120.2(3) . . ?
O5 C6 C7 124.0(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
O5 C8 C9 110.0(3) . . ?
O5 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
O5 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O6 C15 C13 110.0(3) . . ?
O6 C15 H15A 109.7 . . ?
C13 C15 H15A 109.7 . . ?
O6 C15 H15B 109.7 . . ?
C13 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C29 C28 C27 122.3(3) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C32 C37 C36 122.5(4) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C30 C31 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C30 120.1(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 N3 121.6(3) . . ?
C36 C35 N3 119.7(3) . . ?
C32 C33 C34 121.7(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 N3 C39 106.2(3) . . ?
C38 N3 C35 126.3(3) . . ?
C39 N3 C35 127.5(3) . . ?
N4 C38 N3 111.8(3) . . ?
N4 C38 H38 124.1 . . ?
N3 C38 H38 124.1 . . ?
C40 C39 N3 106.7(3) . . ?
C40 C39 H39 126.7 . . ?
N3 C39 H39 126.7 . . ?
C38 N4 C40 105.1(3) . . ?
C38 N4 Cd1 122.7(2) . 1_656 ?
C40 N4 Cd1 132.0(2) . 1_656 ?
C39 C40 N4 110.3(3) . . ?
C39 C40 H40 124.9 . . ?
N4 C40 H40 124.9 . . ?

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
C15 O6 C21 C20 171.9(3) . . . . ?
C15 O6 C21 C22 -8.9(4) . . . . ?
O6 C21 C22 C17 -178.7(3) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
Cd1 O3 C16 O4 -122.3(6) 2 . . . ?
Cd1 O3 C16 O4 -4.3(3) 1_544 . . . ?
Cd1 O3 C16 C17 58.1(8) 2 . . . ?
Cd1 O3 C16 C17 176.1(2) 1_544 . . . ?
Cd1 O4 C16 O3 5.0(3) 1_544 . . . ?
Cd1 O4 C16 C17 -175.5(2) 1_544 . . . ?
C21 C22 C17 C18 -0.5(4) . . . . ?
C21 C22 C17 C16 179.3(2) . . . . ?
O3 C16 C17 C18 173.7(3) . . . . ?
O4 C16 C17 C18 -5.9(4) . . . . ?
O3 C16 C17 C22 -6.2(4) . . . . ?
O4 C16 C17 C22 174.2(3) . . . . ?
C23 N1 C24 C25 0.2(4) . . . . ?
Cd1 N1 C24 C25 179.7(2) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 178.2(3) . . . . ?
C23 N2 C26 C31 -19.0(5) . . . . ?
C25 N2 C26 C31 164.3(4) . . . . ?
C23 N2 C26 C27 160.1(3) . . . . ?
C25 N2 C26 C27 -16.5(5) . . . . ?
Cd1 O1 C1 O2 -6.3(3) . . . . ?
Cd1 O1 C1 C2 172.4(2) . . . . ?
Cd1 O2 C1 O1 6.6(3) . . . . ?
Cd1 O2 C1 C2 -172.2(2) . . . . ?
C3 C2 C1 O1 31.4(4) . . . . ?
C7 C2 C1 O1 -147.9(3) . . . . ?
C3 C2 C1 O2 -149.8(3) . . . . ?
C7 C2 C1 O2 30.9(4) . . . . ?
N1 C24 C25 N2 0.5(4) . . . . ?
C23 N2 C25 C24 -0.9(4) . . . . ?
C26 N2 C25 C24 176.2(3) . . . . ?
C24 N1 C23 N2 -0.8(3) . . . . ?
Cd1 N1 C23 N2 179.64(18) . . . . ?
C25 N2 C23 N1 1.1(3) . . . . ?
C26 N2 C23 N1 -176.1(3) . . . . ?
C30 C29 C32 C33 -177.7(4) . . . . ?
C28 C29 C32 C33 2.0(5) . . . . ?
C30 C29 C32 C37 2.6(6) . . . . ?
C28 C29 C32 C37 -177.8(4) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
C8 C9 C14 C13 177.5(3) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C15 C13 C14 C9 -174.1(3) . . . . ?
C8 O5 C6 C5 179.1(3) . . . . ?
C8 O5 C6 C7 -0.6(5) . . . . ?
C2 C7 C6 C5 2.5(5) . . . . ?
C2 C7 C6 O5 -177.8(3) . . . . ?
O6 C21 C20 C19 178.8(3) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C6 O5 C8 C9 177.8(3) . . . . ?
C14 C9 C8 O5 5.1(5) . . . . ?
C10 C9 C8 O5 -176.7(3) . . . . ?
C21 O6 C15 C13 176.7(3) . . . . ?
C12 C13 C15 O6 131.9(4) . . . . ?
C14 C13 C15 O6 -53.3(5) . . . . ?
C7 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C4 179.7(3) . . . . ?
O5 C6 C5 C4 178.5(4) . . . . ?
C7 C6 C5 C4 -1.7(6) . . . . ?
C21 C20 C19 C18 0.5(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C12 C11 C10 C9 1.5(7) . . . . ?
C14 C9 C10 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 -178.7(4) . . . . ?
C30 C29 C28 C27 -2.1(6) . . . . ?
C32 C29 C28 C27 178.2(4) . . . . ?
C33 C32 C37 C36 1.2(8) . . . . ?
C29 C32 C37 C36 -179.0(5) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C14 C13 C12 C11 0.3(6) . . . . ?
C15 C13 C12 C11 175.2(4) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C31 C26 C27 C28 3.2(6) . . . . ?
N2 C26 C27 C28 -176.0(3) . . . . ?
C29 C28 C27 C26 -0.4(6) . . . . ?
C28 C29 C30 C31 1.9(7) . . . . ?
C32 C29 C30 C31 -178.4(5) . . . . ?
C27 C26 C31 C30 -3.4(7) . . . . ?
N2 C26 C31 C30 175.8(4) . . . . ?
C29 C30 C31 C26 0.8(9) . . . . ?
C37 C32 C33 C34 -0.6(7) . . . . ?
C29 C32 C33 C34 179.6(4) . . . . ?
C36 C35 C34 C33 1.9(7) . . . . ?
N3 C35 C34 C33 -178.2(4) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
N3 C35 C36 C37 178.8(5) . . . . ?
C32 C37 C36 C35 -0.3(9) . . . . ?
C34 C35 N3 C38 25.5(5) . . . . ?
C36 C35 N3 C38 -154.6(4) . . . . ?
C34 C35 N3 C39 -158.6(4) . . . . ?
C36 C35 N3 C39 21.3(6) . . . . ?
C39 N3 C38 N4 0.1(4) . . . . ?
C35 N3 C38 N4 176.7(3) . . . . ?
C38 N3 C39 C40 -0.1(4) . . . . ?
C35 N3 C39 C40 -176.7(3) . . . . ?
N3 C38 N4 C40 0.0(4) . . . . ?
N3 C38 N4 Cd1 -175.8(2) . . . 1_656 ?
N3 C39 C40 N4 0.2(5) . . . . ?
C38 N4 C40 C39 -0.1(4) . . . . ?
Cd1 N4 C40 C39 175.2(3) 1_656 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38 O2 0.93 2.59 3.044(4) 110.5 1_656
C31 H31 O1 0.93 2.30 3.166(5) 154.2 2_666
C15 H15A O2 0.97 2.43 3.191(4) 135.3 2
C25 H25 O6 0.93 2.46 3.385(4) 170.8 1_556
C22 H22 O2 0.93 2.49 3.405(4) 168.1 2
C38 H38 O2 0.93 2.59 3.044(4) 110.5 1_656
C31 H31 O1 0.93 2.30 3.166(5) 154.2 2_666
C15 H15A O2 0.97 2.43 3.191(4) 135.3 2
C25 H25 O6 0.93 2.46 3.385(4) 170.8 1_556
C22 H22 O2 0.93 2.49 3.405(4) 168.1 2
C38 H38 O2 0.93 2.59 3.044(4) 110.5 1_656
C31 H31 O1 0.93 2.30 3.166(5) 154.2 2_666
C15 H15A O2 0.97 2.43 3.191(4) 135.3 2
C25 H25 O6 0.93 2.46 3.385(4) 170.8 1_556
C22 H22 O2 0.93 2.49 3.405(4) 168.1 2
C22 H22 O2 0.93 2.49 3.405(4) 168.1 2
C25 H25 O6 0.93 2.46 3.385(4) 170.8 1_556
C15 H15A O2 0.97 2.43 3.191(4) 135.3 2
C31 H31 O1 0.93 2.30 3.166(5) 154.2 2_666
C38 H38 O2 0.93 2.59 3.044(4) 110.5 1_656
C22 H22 O2 0.93 2.49 3.405(4) 168.1 2
C25 H25 O6 0.93 2.46 3.385(4) 170.8 1_556
C15 H15A O2 0.97 2.43 3.191(4) 135.3 2
C31 H31 O1 0.93 2.30 3.166(5) 154.2 2_666
C38 H38 O2 0.93 2.59 3.044(4) 110.5 1_656

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1943123'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H50 N10 O12 Zn2'
_chemical_formula_sum            'C66 H50 N10 O12 Zn2'
_chemical_formula_weight         1305.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C4-MGCL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.1521(4)
_cell_length_b                   12.0285(5)
_cell_length_c                   23.5503(7)
_cell_angle_alpha                77.262(3)
_cell_angle_beta                 76.994(3)
_cell_angle_gamma                76.727(3)
_cell_volume                     2947.99(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      73.6330
_cell_measurement_theta_min      3.9040
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17237
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    2.00    --  -40.08  57.00 120.00   99
  2  ω    -92.00 -11.00   1.00    2.00    --  -40.08 125.00 150.00   81
  3  ω     47.00 113.00   1.00    2.00    --   40.08  57.00 -90.00   66
  4  ω     16.00 114.00   1.00    2.00    --   40.08  38.00  30.00   98
  5  ω     33.00 116.00   1.00    3.00    --  105.48-125.00-150.00   83
  6  ω     51.00 117.00   1.00    3.00    --  105.48-125.00   0.00   66
  7  ω    102.00 178.00   1.00    3.00    --  105.48  30.00 -30.00   76
  8  ω     76.00 168.00   1.00    3.00    --  105.48  77.00-180.00   92
  9  ω    147.00 174.00   1.00    3.00    --  105.48  61.00 120.00   27
 10  ω     80.00 128.00   1.00    3.00    --  105.48  61.00 120.00   48
 11  ω     83.00 178.00   1.00    3.00    --  105.48  77.00  60.00   95
 12  ω     94.00 178.00   1.00    3.00    --  105.48 125.00   0.00   84
 13  ω     29.00 130.00   1.00    3.00    --  105.48 -77.00   0.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0071049000
_diffrn_orient_matrix_UB_12      -0.1323631000
_diffrn_orient_matrix_UB_13      0.0155717000
_diffrn_orient_matrix_UB_21      -0.1434237000
_diffrn_orient_matrix_UB_22      0.0190299000
_diffrn_orient_matrix_UB_23      0.0200585000
_diffrn_orient_matrix_UB_31      -0.0150976000
_diffrn_orient_matrix_UB_32      -0.0008709000
_diffrn_orient_matrix_UB_33      -0.0633265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8940
_reflns_number_total             10322
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+0.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C30(H30A,H30B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14),
 C17(H17), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C29(H29),
  C32(H32), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
 C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41459(2) 0.45959(2) 0.37892(2) 0.03171(8) Uani 1 1 d . . . . .
Zn2 Zn 0.46434(3) 0.42991(2) 0.88089(2) 0.03539(8) Uani 1 1 d . . . . .
O1 O 0.59679(13) 0.43282(14) 0.44385(6) 0.0429(3) Uani 1 1 d . . . . .
O2 O 0.59711(12) 0.41285(13) 0.35241(6) 0.0401(3) Uani 1 1 d . . . . .
O3 O 1.05538(13) 0.24337(15) 0.27852(7) 0.0460(4) Uani 1 1 d . . . . .
O4 O 1.00764(13) 0.15354(15) 0.03587(7) 0.0477(4) Uani 1 1 d . . . . .
O5 O 0.61496(14) 0.37575(14) -0.03183(7) 0.0479(4) Uani 1 1 d . . . . .
O6 O 0.63721(14) 0.34463(15) -0.12314(7) 0.0486(4) Uani 1 1 d . . . . .
O7 O 0.37053(14) 0.61659(13) 0.39686(6) 0.0414(3) Uani 1 1 d . . . . .
O8 O 0.19167(18) 0.62669(19) 0.36921(11) 0.0774(6) Uani 1 1 d . . . . .
O9 O 0.25513(16) 0.95680(13) 0.51195(7) 0.0501(4) Uani 1 1 d . . . . .
O10 O 0.24418(16) 1.07547(13) 0.77464(7) 0.0497(4) Uani 1 1 d . . . . .
O11 O 0.27916(17) 0.62925(15) 0.84415(9) 0.0614(5) Uani 1 1 d . . . . .
O12 O 0.45648(14) 0.59301(13) 0.87910(7) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.33212(16) 0.38574(15) -0.04864(7) 0.0356(4) Uani 1 1 d . . . . .
N2 N 0.21471(15) 0.40053(15) 0.03862(7) 0.0328(3) Uani 1 1 d . . . . .
N3 N 0.00598(16) 0.50451(17) 0.16857(8) 0.0428(4) Uani 1 1 d . . . . .
N4 N 0.28793(14) 0.40168(14) 0.23527(6) 0.0302(3) Uani 1 1 d . . . . .
N5 N 0.36706(15) 0.41256(14) 0.31063(7) 0.0324(3) Uani 1 1 d . . . . .
N6 N 0.34528(15) 0.35480(15) 0.45384(7) 0.0336(4) Uani 1 1 d . . . . .
N7 N 0.27173(15) 0.31140(14) 0.54882(7) 0.0312(3) Uani 1 1 d . . . . .
N8 N 0.07328(16) 0.34600(17) 0.69348(7) 0.0415(4) Uani 1 1 d . . . . .
N9 N 0.37061(15) 0.33998(14) 0.73640(7) 0.0328(3) Uani 1 1 d . . . . .
N10 N 0.44177(17) 0.37757(15) 0.80840(7) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.65259(18) 0.40957(16) 0.39490(9) 0.0336(4) Uani 1 1 d . . . . .
C2 C 0.79279(18) 0.37453(17) 0.38376(9) 0.0345(4) Uani 1 1 d . . . . .
C3 C 0.8593(2) 0.38691(19) 0.42437(10) 0.0416(5) Uani 1 1 d . . . . .
H3 H 0.8172 0.4153 0.4586 0.050 Uiso 1 1 calc R . . . .
C4 C 0.9888(2) 0.3569(2) 0.41372(11) 0.0482(6) Uani 1 1 d . . . . .
H4 H 1.0340 0.3687 0.4399 0.058 Uiso 1 1 calc R . . . .
C5 C 1.0508(2) 0.3097(2) 0.36453(10) 0.0451(5) Uani 1 1 d . . . . .
H5 H 1.1378 0.2884 0.3579 0.054 Uiso 1 1 calc R . . . .
C6 C 0.98408(19) 0.29384(18) 0.32478(9) 0.0378(4) Uani 1 1 d . . . . .
C7 C 0.85482(18) 0.32843(18) 0.33318(9) 0.0359(4) Uani 1 1 d . . . . .
H7 H 0.8103 0.3211 0.3057 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9918(2) 0.2125(2) 0.24018(10) 0.0452(5) Uani 1 1 d . . . . .
H8A H 0.9479 0.2818 0.2181 0.054 Uiso 1 1 calc R . . . .
H8B H 0.9309 0.1660 0.2630 0.054 Uiso 1 1 calc R . . . .
C9 C 1.0878(2) 0.14418(19) 0.19837(10) 0.0413(5) Uani 1 1 d . . . . .
C10 C 1.1971(2) 0.0775(2) 0.21490(11) 0.0551(6) Uani 1 1 d . . . . .
H10 H 1.2134 0.0750 0.2522 0.066 Uiso 1 1 calc R . . . .
C11 C 1.2824(2) 0.0143(3) 0.17570(13) 0.0662(8) Uani 1 1 d . . . . .
H11 H 1.3563 -0.0302 0.1868 0.079 Uiso 1 1 calc R . . . .
C12 C 1.2587(2) 0.0167(2) 0.12030(12) 0.0584(7) Uani 1 1 d . . . . .
H12 H 1.3163 -0.0264 0.0944 0.070 Uiso 1 1 calc R . . . .
C13 C 1.1491(2) 0.0834(2) 0.10316(10) 0.0429(5) Uani 1 1 d . . . . .
C14 C 1.06420(19) 0.14704(19) 0.14253(10) 0.0405(5) Uani 1 1 d . . . . .
H14 H 0.9906 0.1921 0.1314 0.049 Uiso 1 1 calc R . . . .
C15 C 1.1287(2) 0.0858(2) 0.04190(10) 0.0466(5) Uani 1 1 d . . . . .
H15A H 1.1926 0.1197 0.0125 0.056 Uiso 1 1 calc R . . . .
H15B H 1.1337 0.0075 0.0359 0.056 Uiso 1 1 calc R . . . .
C16 C 0.97336(19) 0.17552(19) -0.01849(9) 0.0401(5) Uani 1 1 d . . . . .
C17 C 0.85407(19) 0.24181(18) -0.02136(9) 0.0367(4) Uani 1 1 d . . . . .
H17 H 0.8050 0.2695 0.0120 0.044 Uiso 1 1 calc R . . . .
C18 C 0.80824(19) 0.26672(18) -0.07370(9) 0.0361(4) Uani 1 1 d . . . . .
C19 C 0.8830(2) 0.2277(2) -0.12390(10) 0.0468(5) Uani 1 1 d . . . . .
H19 H 0.8531 0.2444 -0.1593 0.056 Uiso 1 1 calc R . . . .
C20 C 1.0020(2) 0.1637(2) -0.12077(11) 0.0561(6) Uani 1 1 d . . . . .
H20 H 1.0525 0.1389 -0.1545 0.067 Uiso 1 1 calc R . . . .
C21 C 1.0474(2) 0.1358(2) -0.06847(11) 0.0517(6) Uani 1 1 d . . . . .
H21 H 1.1268 0.0909 -0.0668 0.062 Uiso 1 1 calc R . . . .
C22 C 0.67730(19) 0.33422(18) -0.07514(9) 0.0375(4) Uani 1 1 d . . . . .
C23 C 0.2603(2) 0.6677(2) 0.38945(9) 0.0425(5) Uani 1 1 d . . . . .
C24 C 0.2151(2) 0.78566(19) 0.40745(9) 0.0410(5) Uani 1 1 d . . . . .
C25 C 0.1258(2) 0.8664(2) 0.37988(12) 0.0572(6) Uani 1 1 d . . . . .
H25 H 0.0940 0.8482 0.3505 0.069 Uiso 1 1 calc R . . . .
C26 C 0.0844(3) 0.9745(2) 0.39646(13) 0.0626(7) Uani 1 1 d . . . . .
H26 H 0.0263 1.0294 0.3773 0.075 Uiso 1 1 calc R . . . .
C27 C 0.1279(2) 1.0017(2) 0.44069(12) 0.0518(6) Uani 1 1 d . . . . .
H27 H 0.0982 1.0740 0.4519 0.062 Uiso 1 1 calc R . . . .
C28 C 0.2168(2) 0.92051(19) 0.46884(9) 0.0415(5) Uani 1 1 d . . . . .
C29 C 0.2618(2) 0.81275(18) 0.45154(9) 0.0394(5) Uani 1 1 d . . . . .
H29 H 0.3229 0.7592 0.4694 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3468(3) 0.8772(2) 0.54206(11) 0.0535(6) Uani 1 1 d . . . . .
H30A H 0.4233 0.8582 0.5140 0.064 Uiso 1 1 calc R . . . .
H30B H 0.3160 0.8061 0.5604 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3730(2) 0.93105(18) 0.58838(9) 0.0456(5) Uani 1 1 d . . . . .
C32 C 0.2800(2) 0.96019(19) 0.63590(10) 0.0432(5) Uani 1 1 d . . . . .
H32 H 0.1995 0.9481 0.6382 0.052 Uiso 1 1 calc R . . . .
C33 C 0.3047(2) 1.00680(17) 0.67996(9) 0.0397(5) Uani 1 1 d . . . . .
C34 C 0.4253(2) 1.0225(2) 0.67667(10) 0.0479(5) Uani 1 1 d . . . . .
H34 H 0.4436 1.0524 0.7063 0.057 Uiso 1 1 calc R . . . .
C35 C 0.5186(2) 0.9941(2) 0.62981(11) 0.0558(6) Uani 1 1 d . . . . .
H35 H 0.5995 1.0048 0.6280 0.067 Uiso 1 1 calc R . . . .
C36 C 0.4922(2) 0.9499(2) 0.58555(10) 0.0517(6) Uani 1 1 d . . . . .
H36 H 0.5550 0.9326 0.5536 0.062 Uiso 1 1 calc R . . . .
C37 C 0.2002(2) 1.0454(2) 0.72890(10) 0.0461(5) Uani 1 1 d . . . . .
H37A H 0.1432 1.1119 0.7121 0.055 Uiso 1 1 calc R . . . .
H37B H 0.1536 0.9833 0.7459 0.055 Uiso 1 1 calc R . . . .
C38 C 0.2966(2) 0.98656(19) 0.81498(9) 0.0409(5) Uani 1 1 d . . . . .
C39 C 0.3485(2) 1.0219(2) 0.85475(10) 0.0487(5) Uani 1 1 d . . . . .
H39 H 0.3476 1.1002 0.8526 0.058 Uiso 1 1 calc R . . . .
C40 C 0.4014(2) 0.9396(2) 0.89751(11) 0.0536(6) Uani 1 1 d . . . . .
H40 H 0.4345 0.9630 0.9248 0.064 Uiso 1 1 calc R . . . .
C41 C 0.4061(2) 0.8221(2) 0.90037(10) 0.0475(5) Uani 1 1 d . . . . .
H41 H 0.4433 0.7673 0.9289 0.057 Uiso 1 1 calc R . . . .
C42 C 0.35475(19) 0.78728(19) 0.86034(9) 0.0393(5) Uani 1 1 d . . . . .
C43 C 0.2986(2) 0.87021(19) 0.81747(9) 0.0401(5) Uani 1 1 d . . . . .
H43 H 0.2629 0.8473 0.7909 0.048 Uiso 1 1 calc R . . . .
C44 C 0.3604(2) 0.66120(19) 0.86091(9) 0.0423(5) Uani 1 1 d . . . . .
C45 C 0.4284(2) 0.31271(19) 0.28918(9) 0.0393(5) Uani 1 1 d . . . . .
H45 H 0.4932 0.2591 0.3043 0.047 Uiso 1 1 calc R . . . .
C46 C 0.38000(19) 0.30455(18) 0.24304(9) 0.0380(5) Uani 1 1 d . . . . .
H46 H 0.4040 0.2453 0.2209 0.046 Uiso 1 1 calc R . . . .
C47 C 0.28289(18) 0.46406(18) 0.27729(8) 0.0320(4) Uani 1 1 d . . . . .
H47 H 0.2277 0.5336 0.2820 0.038 Uiso 1 1 calc R . . . .
C48 C 0.08578(18) 0.48138(18) 0.20597(8) 0.0362(4) Uani 1 1 d . . . . .
H48 H 0.0567 0.5013 0.2433 0.043 Uiso 1 1 calc R . . . .
C49 C 0.21001(17) 0.42897(16) 0.19167(8) 0.0296(4) Uani 1 1 d . . . . .
C50 C 0.25664(18) 0.39960(17) 0.13616(8) 0.0315(4) Uani 1 1 d . . . . .
H50 H 0.3399 0.3645 0.1254 0.038 Uiso 1 1 calc R . . . .
C51 C 0.17356(18) 0.42486(17) 0.09742(8) 0.0314(4) Uani 1 1 d . . . . .
C52 C 0.05033(19) 0.4755(2) 0.11516(9) 0.0408(5) Uani 1 1 d . . . . .
H52 H -0.0044 0.4901 0.0887 0.049 Uiso 1 1 calc R . . . .
C53 C 0.1435(2) 0.3706(2) 0.00563(9) 0.0429(5) Uani 1 1 d . . . . .
H53 H 0.0614 0.3588 0.0177 0.051 Uiso 1 1 calc R . . . .
C54 C 0.2171(2) 0.3619(2) -0.04769(9) 0.0431(5) Uani 1 1 d . . . . .
H54 H 0.1935 0.3426 -0.0792 0.052 Uiso 1 1 calc R . . . .
C55 C 0.27380(19) 0.27101(18) 0.46288(8) 0.0363(4) Uani 1 1 d . . . . .
H55 H 0.2597 0.2384 0.4332 0.044 Uiso 1 1 calc R . . . .
C56 C 0.2273(2) 0.24325(19) 0.52104(9) 0.0387(5) Uani 1 1 d . . . . .
H56 H 0.1760 0.1894 0.5388 0.046 Uiso 1 1 calc R . . . .
C57 C 0.34281(18) 0.37623(17) 0.50667(8) 0.0335(4) Uani 1 1 d . . . . .
H57 H 0.3845 0.4290 0.5138 0.040 Uiso 1 1 calc R . . . .
C58 C 0.11226(19) 0.33404(18) 0.63666(9) 0.0365(4) Uani 1 1 d . . . . .
H58 H 0.0533 0.3341 0.6143 0.044 Uiso 1 1 calc R . . . .
C59 C 0.23731(18) 0.32159(16) 0.61016(8) 0.0310(4) Uani 1 1 d . . . . .
C60 C 0.32722(18) 0.32448(16) 0.64130(8) 0.0300(4) Uani 1 1 d . . . . .
H60 H 0.4115 0.3177 0.6238 0.036 Uiso 1 1 calc R . . . .
C61 C 0.28580(18) 0.33799(16) 0.69992(8) 0.0310(4) Uani 1 1 d . . . . .
C62 C 0.15984(19) 0.34610(18) 0.72421(8) 0.0384(5) Uani 1 1 d . . . . .
H62 H 0.1343 0.3519 0.7640 0.046 Uiso 1 1 calc R . . . .
C63 C 0.3457(2) 0.39941(19) 0.78169(8) 0.0386(5) Uani 1 1 d . . . . .
H63 H 0.2704 0.4490 0.7924 0.046 Uiso 1 1 calc R . . . .
C64 C 0.49192(19) 0.27823(19) 0.73410(9) 0.0376(4) Uani 1 1 d . . . . .
H64 H 0.5356 0.2303 0.7072 0.045 Uiso 1 1 calc R . . . .
C65 C 0.5342(2) 0.30138(19) 0.77872(9) 0.0399(5) Uani 1 1 d . . . . .
H65 H 0.6133 0.2709 0.7881 0.048 Uiso 1 1 calc R . . . .
C66 C 0.32745(19) 0.40876(18) 0.00406(8) 0.0360(4) Uani 1 1 d . . . . .
H66 H 0.3931 0.4281 0.0158 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9764(14) . ?
Zn1 O7 1.9541(14) . ?
Zn1 N5 2.0273(15) . ?
Zn1 N6 2.0377(17) . ?
Zn2 O6 1.9571(15) 1_556 ?
Zn2 O12 1.9351(15) . ?
Zn2 N1 2.0200(17) 1_556 ?
Zn2 N10 2.0284(15) . ?
O1 C1 1.238(2) . ?
O2 C1 1.279(2) . ?
O3 C6 1.367(3) . ?
O3 C8 1.419(3) . ?
O4 C15 1.427(2) . ?
O4 C16 1.371(3) . ?
O5 C22 1.233(2) . ?
O6 Zn2 1.9571(15) 1_554 ?
O6 C22 1.278(2) . ?
O7 C23 1.274(3) . ?
O8 C23 1.224(3) . ?
O9 C28 1.371(3) . ?
O9 C30 1.429(3) . ?
O10 C37 1.422(3) . ?
O10 C38 1.380(3) . ?
O11 C44 1.229(3) . ?
O12 C44 1.286(3) . ?
N1 Zn2 2.0200(17) 1_554 ?
N1 C54 1.371(3) . ?
N1 C66 1.317(2) . ?
N2 C51 1.430(2) . ?
N2 C53 1.377(2) . ?
N2 C66 1.347(3) . ?
N3 C48 1.333(3) . ?
N3 C52 1.335(3) . ?
N4 C46 1.376(3) . ?
N4 C47 1.352(2) . ?
N4 C49 1.428(2) . ?
N5 C45 1.379(3) . ?
N5 C47 1.316(2) . ?
N6 C55 1.376(3) . ?
N6 C57 1.318(2) . ?
N7 C56 1.384(2) . ?
N7 C57 1.345(3) . ?
N7 C59 1.434(2) . ?
N8 C58 1.340(3) . ?
N8 C62 1.331(3) . ?
N9 C61 1.421(2) . ?
N9 C63 1.355(2) . ?
N9 C64 1.381(3) . ?
N10 C63 1.310(3) . ?
N10 C65 1.384(3) . ?
C1 C2 1.501(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.387(3) . ?
C8 C9 1.507(3) . ?
C9 C10 1.381(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.389(3) . ?
C13 C14 1.388(3) . ?
C13 C15 1.504(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.387(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.391(3) . ?
C18 C22 1.503(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.381(3) . ?
C23 C24 1.512(3) . ?
C24 C25 1.387(3) . ?
C24 C29 1.388(3) . ?
C25 C26 1.387(4) . ?
C26 C27 1.370(4) . ?
C27 C28 1.393(3) . ?
C28 C29 1.393(3) . ?
C30 C31 1.496(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.383(4) . ?
C32 C33 1.387(3) . ?
C33 C34 1.384(3) . ?
C33 C37 1.511(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.383(4) . ?
C38 C39 1.387(3) . ?
C38 C43 1.383(3) . ?
C39 C40 1.379(4) . ?
C40 C41 1.388(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.400(3) . ?
C42 C44 1.501(3) . ?
C45 C46 1.348(3) . ?
C48 C49 1.383(3) . ?
C49 C50 1.385(3) . ?
C50 C51 1.383(3) . ?
C51 C52 1.380(3) . ?
C53 C54 1.348(3) . ?
C55 C56 1.347(3) . ?
C58 C59 1.382(3) . ?
C59 C60 1.379(3) . ?
C60 C61 1.387(3) . ?
C61 C62 1.382(3) . ?
C64 C65 1.348(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
O2 Zn1 N5 94.83(6) . . ?
O2 Zn1 N6 113.16(6) . . ?
O7 Zn1 O2 111.72(6) . . ?
O7 Zn1 N5 124.57(6) . . ?
O7 Zn1 N6 106.03(6) . . ?
N5 Zn1 N6 106.38(6) . . ?
O6 Zn2 N1 119.65(7) 1_556 1_556 ?
O6 Zn2 N10 93.36(6) 1_556 . ?
O12 Zn2 O6 110.66(7) . 1_556 ?
O12 Zn2 N1 103.80(7) . 1_556 ?
O12 Zn2 N10 119.59(7) . . ?
N1 Zn2 N10 110.60(7) 1_556 . ?
C1 O2 Zn1 108.72(12) . . ?
C6 O3 C8 117.60(16) . . ?
C16 O4 C15 118.14(16) . . ?
C22 O6 Zn2 112.33(13) . 1_554 ?
C23 O7 Zn1 113.11(14) . . ?
C28 O9 C30 117.45(17) . . ?
C38 O10 C37 117.95(17) . . ?
C44 O12 Zn2 114.89(14) . . ?
C54 N1 Zn2 128.91(13) . 1_554 ?
C66 N1 Zn2 122.42(14) . 1_554 ?
C66 N1 C54 106.02(17) . . ?
C53 N2 C51 126.07(17) . . ?
C66 N2 C51 126.57(16) . . ?
C66 N2 C53 107.27(16) . . ?
C48 N3 C52 117.36(17) . . ?
C46 N4 C49 125.78(16) . . ?
C47 N4 C46 107.51(15) . . ?
C47 N4 C49 126.69(16) . . ?
C45 N5 Zn1 122.18(12) . . ?
C47 N5 Zn1 131.52(14) . . ?
C47 N5 C45 106.26(15) . . ?
C55 N6 Zn1 131.73(12) . . ?
C57 N6 Zn1 120.94(14) . . ?
C57 N6 C55 106.09(16) . . ?
C56 N7 C59 126.51(17) . . ?
C57 N7 C56 107.49(16) . . ?
C57 N7 C59 125.64(16) . . ?
C62 N8 C58 117.53(18) . . ?
C63 N9 C61 126.23(17) . . ?
C63 N9 C64 107.11(16) . . ?
C64 N9 C61 126.61(16) . . ?
C63 N10 Zn2 131.33(14) . . ?
C63 N10 C65 106.32(16) . . ?
C65 N10 Zn2 122.30(13) . . ?
O1 C1 O2 123.53(18) . . ?
O1 C1 C2 119.45(17) . . ?
O2 C1 C2 117.02(17) . . ?
C3 C2 C1 119.48(18) . . ?
C3 C2 C7 120.61(19) . . ?
C7 C2 C1 119.91(17) . . ?
C4 C3 C2 119.7(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 120.2(2) . . ?
O3 C6 C5 114.92(18) . . ?
O3 C6 C7 124.57(18) . . ?
C7 C6 C5 120.5(2) . . ?
C6 C7 C2 118.72(18) . . ?
O3 C8 C9 108.00(17) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 C14 119.7(2) . . ?
C14 C9 C8 118.98(19) . . ?
C9 C10 C11 119.8(2) . . ?
C12 C11 C10 120.5(2) . . ?
C11 C12 C13 120.2(2) . . ?
C12 C13 C15 118.4(2) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 C15 122.58(19) . . ?
C13 C14 C9 120.76(19) . . ?
O4 C15 C13 108.19(17) . . ?
O4 C16 C17 115.28(18) . . ?
O4 C16 C21 124.84(19) . . ?
C21 C16 C17 119.9(2) . . ?
C18 C17 C16 120.26(19) . . ?
C17 C18 C19 119.77(19) . . ?
C17 C18 C22 119.37(18) . . ?
C19 C18 C22 120.85(18) . . ?
C20 C19 C18 119.4(2) . . ?
C21 C20 C19 121.3(2) . . ?
C20 C21 C16 119.3(2) . . ?
O5 C22 O6 123.66(19) . . ?
O5 C22 C18 120.43(18) . . ?
O6 C22 C18 115.91(18) . . ?
O7 C23 C24 116.28(18) . . ?
O8 C23 O7 123.8(2) . . ?
O8 C23 C24 119.9(2) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 C29 120.2(2) . . ?
C29 C24 C23 120.29(19) . . ?
C26 C25 C24 119.4(2) . . ?
C27 C26 C25 121.1(2) . . ?
C26 C27 C28 119.7(2) . . ?
O9 C28 C27 115.1(2) . . ?
O9 C28 C29 125.0(2) . . ?
C29 C28 C27 119.9(2) . . ?
C24 C29 C28 119.7(2) . . ?
O9 C30 C31 109.39(18) . . ?
C32 C31 C30 121.1(2) . . ?
C36 C31 C30 120.3(2) . . ?
C36 C31 C32 118.6(2) . . ?
C33 C32 C31 121.4(2) . . ?
C32 C33 C37 120.5(2) . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 C37 120.7(2) . . ?
C35 C34 C33 120.5(2) . . ?
C34 C35 C36 120.2(2) . . ?
C31 C36 C35 120.6(2) . . ?
O10 C37 C33 113.01(19) . . ?
O10 C38 C39 114.8(2) . . ?
O10 C38 C43 124.4(2) . . ?
C43 C38 C39 120.8(2) . . ?
C40 C39 C38 119.2(2) . . ?
C39 C40 C41 121.0(2) . . ?
C42 C41 C40 119.5(2) . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 C44 121.3(2) . . ?
C43 C42 C44 118.69(19) . . ?
C38 C43 C42 119.4(2) . . ?
O11 C44 O12 124.5(2) . . ?
O11 C44 C42 121.1(2) . . ?
O12 C44 C42 114.34(19) . . ?
C46 C45 N5 109.63(17) . . ?
C45 C46 N4 106.09(17) . . ?
N5 C47 N4 110.50(17) . . ?
N3 C48 C49 122.86(17) . . ?
C48 C49 N4 119.45(16) . . ?
C48 C49 C50 119.97(17) . . ?
C50 C49 N4 120.55(17) . . ?
C51 C50 C49 116.83(17) . . ?
C50 C51 N2 120.52(17) . . ?
C52 C51 N2 119.53(17) . . ?
C52 C51 C50 119.94(17) . . ?
N3 C52 C51 123.03(18) . . ?
C54 C53 N2 105.98(19) . . ?
C53 C54 N1 109.89(17) . . ?
C56 C55 N6 109.94(17) . . ?
C55 C56 N7 105.74(18) . . ?
N6 C57 N7 110.74(17) . . ?
N8 C58 C59 122.13(18) . . ?
C58 C59 N7 118.97(17) . . ?
C60 C59 N7 120.29(17) . . ?
C60 C59 C58 120.67(17) . . ?
C59 C60 C61 116.74(18) . . ?
C60 C61 N9 121.46(17) . . ?
C62 C61 N9 118.92(16) . . ?
C62 C61 C60 119.58(17) . . ?
N8 C62 C61 123.29(18) . . ?
N10 C63 N9 110.89(18) . . ?
C65 C64 N9 106.19(17) . . ?
C64 C65 N10 109.49(18) . . ?
N1 C66 N2 110.84(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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 1943122'
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H25 Cd N2 O7'
_chemical_formula_sum            'C27 H25 Cd N2 O7'
_chemical_formula_weight         601.89
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     c4a-c3-mgcl2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   19.8075(6)
_cell_length_b                   6.2207(2)
_cell_length_c                   20.4492(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.035(3)
_cell_angle_gamma                90
_cell_volume                     2494.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    236(50)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      4.3540
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.332
_exptl_absorpt_coefficient_mu    7.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7920
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         4.367
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      236(50)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -13.00   1.00    2.00    --  -40.08 -77.00-180.00   89
  2  ω    -89.00  -6.00   1.00    2.00    --  -40.08 125.00 -60.00   83
  3  ω    -32.00   1.00   1.00    2.00    --   40.08 -57.00  60.00   33
  4  ω     34.00 115.00   1.00    3.00    --  105.81-125.00  30.00   81
  5  ω     44.00 120.00   1.00    3.00    --  105.81 -30.00 120.00   76
  6  ω     34.00 118.00   1.00    3.00    --  105.81-125.00-180.00   84
  7  ω    138.00 163.00   1.00    3.00    --  105.81 125.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0631133000
_diffrn_orient_matrix_UB_12      0.1470613000
_diffrn_orient_matrix_UB_13      0.0118458000
_diffrn_orient_matrix_UB_21      -0.0461573000
_diffrn_orient_matrix_UB_22      0.1984991000
_diffrn_orient_matrix_UB_23      -0.0144964000
_diffrn_orient_matrix_UB_31      -0.0078389000
_diffrn_orient_matrix_UB_32      0.0150479000
_diffrn_orient_matrix_UB_33      0.0737804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3922
_reflns_number_total             4394
_reflns_odcompleteness_completeness 86.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.076
_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     391
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.7795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C30-N4
 1.37 with sigma of 0.02
 C30-N3
 1.37 with sigma of 0.02
 C25-N1
 1.37 with sigma of 0.02
 C23-N1
 1.37 with sigma of 0.02
 N2-C25
 1.37 with sigma of 0.02
 C30-N3 = C30-N4
 1.37 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) = Uanis(N1)
4. Others
 Fixed Sof: N1(0.5) N2(0.5) N3(0.5) N4(0.5) C23(0.5) H23(0.5) C24(0.5)
 H24(0.5) C25(0.5) H25(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5)
 H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), C23(H23), C24(H24), C25(H25), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30), C31(H31), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C21(H21)
;
_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
Cd1 Cd 0.70318(2) 0.38133(3) 0.66382(2) 0.02228(8) Uani 1 1 d . . . . .
O1 O 0.81314(11) 0.3581(3) 0.71740(10) 0.0290(5) Uani 1 1 d . . . . .
O1W O 0.74085(16) 0.7372(4) 0.67773(12) 0.0526(7) Uani 1 1 d . . . . .
H1WA H 0.7133 0.8146 0.6990 0.079 Uiso 1 1 d R . . . .
H1WB H 0.7381 0.8034 0.6392 0.079 Uiso 1 1 d R . . . .
O2 O 0.85304(15) 0.0999(4) 0.78530(10) 0.0413(6) Uani 1 1 d . . . . .
O3 O 0.92050(12) 0.2003(4) 0.50838(9) 0.0336(5) Uani 1 1 d . . . . .
O4 O 0.83113(13) 0.2722(4) 0.19286(9) 0.0352(5) Uani 1 1 d . . . . .
O5 O 0.78384(13) 0.0804(4) -0.09338(10) 0.0368(5) Uani 1 1 d . . . . .
O6 O 0.78536(13) 0.4011(3) -0.04881(10) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.5956(4) 0.5010(12) 0.6339(4) 0.0344(9) Uani 0.5 1 d D U P . .
N2 N 0.5224(3) 0.7955(9) 0.6188(2) 0.0311(11) Uani 0.5 1 d D . P . .
N3 N 0.4928(3) 1.3774(10) 0.4355(3) 0.0383(13) Uani 0.5 1 d D . P . .
N4 N 0.4029(4) 1.4581(12) 0.3561(3) 0.0344(9) Uani 0.5 1 d D U P . .
C1 C 0.78436(15) 0.2018(5) -0.04407(13) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.78386(15) 0.1011(5) 0.02306(14) 0.0255(6) Uani 1 1 d . . . . .
C3 C 0.76420(19) -0.1127(5) 0.02976(16) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.7500 -0.1966 -0.0073 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7663(2) -0.1970(5) 0.09275(16) 0.0397(8) Uani 1 1 d . . . . .
H4 H 0.7516 -0.3373 0.0977 0.048 Uiso 1 1 calc R . . . .
C5 C 0.78976(18) -0.0773(5) 0.14881(15) 0.0341(7) Uani 1 1 d . . . . .
H5 H 0.7924 -0.1385 0.1906 0.041 Uiso 1 1 calc R . . . .
C6 C 0.80910(17) 0.1346(5) 0.14148(14) 0.0279(6) Uani 1 1 d . . . . .
C7 C 0.80538(15) 0.2238(5) 0.07838(13) 0.0255(6) Uani 1 1 d . . . . .
H7 H 0.8175 0.3667 0.0736 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8483(2) 0.1797(6) 0.25606(14) 0.0469(10) Uani 1 1 d . . . . .
H8A H 0.8845 0.0754 0.2549 0.056 Uiso 1 1 calc R . . . .
H8B H 0.8089 0.1052 0.2685 0.056 Uiso 1 1 calc R . . . .
C9 C 0.87117(17) 0.3500(5) 0.30635(14) 0.0320(7) Uani 1 1 d . . . . .
C10 C 0.86724(16) 0.3045(5) 0.37233(13) 0.0300(7) Uani 1 1 d . . . . .
H10 H 0.8483 0.1751 0.3836 0.036 Uiso 1 1 calc R . . . .
C11 C 0.89125(15) 0.4504(5) 0.42167(13) 0.0272(6) Uani 1 1 d . . . . .
C12 C 0.91919(18) 0.6427(5) 0.40452(15) 0.0333(7) Uani 1 1 d . . . . .
H12 H 0.9352 0.7414 0.4372 0.040 Uiso 1 1 calc R . . . .
C13 C 0.92338(19) 0.6890(5) 0.33856(15) 0.0360(7) Uani 1 1 d . . . . .
H13 H 0.9426 0.8179 0.3274 0.043 Uiso 1 1 calc R . . . .
C14 C 0.89905(18) 0.5445(6) 0.28983(14) 0.0349(7) Uani 1 1 d . . . . .
H14 H 0.9013 0.5771 0.2458 0.042 Uiso 1 1 calc R . . . .
C15 C 0.88540(16) 0.3991(5) 0.49282(13) 0.0286(7) Uani 1 1 d . . . . .
H15A H 0.9058 0.5128 0.5215 0.034 Uiso 1 1 calc R . . . .
H15B H 0.8379 0.3856 0.4988 0.034 Uiso 1 1 calc R . . . .
C16 C 0.91762(16) 0.1122(5) 0.56927(13) 0.0263(6) Uani 1 1 d . . . . .
C17 C 0.95284(17) -0.0816(5) 0.58107(14) 0.0302(7) Uani 1 1 d . . . . .
H17 H 0.9767 -0.1389 0.5491 0.036 Uiso 1 1 calc R . . . .
C18 C 0.95216(17) -0.1880(5) 0.64011(15) 0.0337(7) Uani 1 1 d . . . . .
H18 H 0.9749 -0.3185 0.6474 0.040 Uiso 1 1 calc R . . . .
C19 C 0.91792(17) -0.1021(5) 0.68883(14) 0.0298(7) Uani 1 1 d . . . . .
H19 H 0.9179 -0.1736 0.7288 0.036 Uiso 1 1 calc R . . . .
C20 C 0.88388(15) 0.0915(5) 0.67718(13) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.88331(14) 0.2010(5) 0.61747(13) 0.0230(6) Uani 1 1 d . . . . .
H21 H 0.8604 0.3311 0.6102 0.028 Uiso 1 1 calc R . . . .
C22 C 0.84742(15) 0.1868(5) 0.72975(13) 0.0254(6) Uani 1 1 d . . . . .
C23 C 0.5362(4) 0.4736(15) 0.6623(4) 0.027(2) Uani 0.5 1 d D U P . .
H23 H 0.5312 0.3589 0.6926 0.033 Uiso 0.5 1 d R . P . .
C24 C 0.4883(10) 0.631(3) 0.6443(6) 0.033(3) Uani 0.5 1 d . U P . .
H24 H 0.4407 0.6245 0.6483 0.040 Uiso 0.5 1 d R . P . .
C25 C 0.5877(3) 0.7354(10) 0.6204(3) 0.0282(13) Uani 0.5 1 d D . P . .
H25 H 0.6245 0.8314 0.6150 0.034 Uiso 0.5 1 d R . P . .
C26 C 0.4940(4) 1.0035(11) 0.5949(3) 0.0380(15) Uani 0.5 1 d . . P . .
H26A H 0.5280 1.1126 0.6061 0.046 Uiso 0.5 1 d R . P . .
H26B H 0.4558 1.0367 0.6173 0.046 Uiso 0.5 1 d R . P . .
C27 C 0.4710(12) 1.009(3) 0.5198(9) 0.050(4) Uani 0.5 1 d . . P . .
H27A H 0.4390 1.1224 0.5073 0.060 Uiso 0.5 1 d R . P . .
H27B H 0.4518 0.8739 0.5034 0.060 Uiso 0.5 1 d R . P . .
C28 C 0.5336(11) 1.047(3) 0.4990(10) 0.054(5) Uani 0.5 1 d . . P . .
H28A H 0.5362 0.9857 0.4564 0.064 Uiso 0.5 1 d R . P . .
H28B H 0.5706 0.9934 0.5302 0.064 Uiso 0.5 1 d R . P . .
C29 C 0.5335(4) 1.2931(14) 0.4965(4) 0.0473(18) Uani 0.5 1 d . . P . .
H29A H 0.5147 1.3469 0.5341 0.057 Uiso 0.5 1 d R . P . .
H29B H 0.5794 1.3450 0.4991 0.057 Uiso 0.5 1 d R . P . .
C30 C 0.4260(3) 1.4376(12) 0.4269(3) 0.0379(15) Uani 0.5 1 d D . P . .
H30 H 0.3989 1.4636 0.4615 0.046 Uiso 0.5 1 d R . P . .
C31 C 0.4594(5) 1.4696(17) 0.3338(5) 0.037(3) Uani 0.5 1 d . U P . .
H31 H 0.4650 1.5326 0.2921 0.044 Uiso 0.5 1 d R . P . .
C32 C 0.5123(10) 1.398(3) 0.3754(7) 0.042(4) Uani 0.5 1 d . . P . .
H32 H 0.5562 1.3602 0.3641 0.051 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.302(2) . ?
Cd1 O1 2.499(2) 2_656 ?
Cd1 O1W 2.341(2) . ?
Cd1 O2 2.390(2) 2_656 ?
Cd1 O5 2.397(2) 2_655 ?
Cd1 O6 2.397(2) 2_655 ?
Cd1 N1 2.260(9) . ?
Cd1 N4 2.311(9) 3_676 ?
Cd1 C1 2.734(3) 2_655 ?
O1 Cd1 2.499(2) 2_656 ?
O1 C22 1.270(4) . ?
O1W H1WA 0.8853 . ?
O1W H1WB 0.8842 . ?
O2 Cd1 2.390(2) 2_656 ?
O2 C22 1.249(4) . ?
O3 C15 1.433(4) . ?
O3 C16 1.369(3) . ?
O4 C6 1.378(4) . ?
O4 C8 1.412(4) . ?
O5 Cd1 2.397(2) 2_655 ?
O5 C1 1.259(4) . ?
O6 Cd1 2.397(2) 2_655 ?
O6 C1 1.244(4) . ?
N1 N4 0.325(13) 3_676 ?
N1 C23 1.393(11) . ?
N1 C25 1.488(9) . ?
N1 C30 1.314(11) 3_676 ?
N1 C31 1.362(13) 3_676 ?
N2 N3 1.545(8) 3_676 ?
N2 C24 1.370(19) . ?
N2 C25 1.343(7) . ?
N2 C26 1.466(8) . ?
N2 C31 1.922(11) 3_676 ?
N2 C32 1.40(2) 3_676 ?
N3 N2 1.545(8) 3_676 ?
N3 C24 1.725(14) 3_676 ?
N3 C25 1.959(8) 3_676 ?
N3 C29 1.482(9) . ?
N3 C30 1.362(6) . ?
N3 C32 1.346(16) . ?
N4 Cd1 2.311(9) 3_676 ?
N4 N1 0.325(13) 3_676 ?
N4 C23 1.379(13) 3_676 ?
N4 C25 1.300(10) 3_676 ?
N4 C30 1.463(7) . ?
N4 C31 1.267(13) . ?
C1 Cd1 2.734(3) 2_655 ?
C1 C2 1.510(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.382(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(4) . ?
C6 C7 1.397(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.502(4) . ?
C9 C10 1.391(4) . ?
C9 C14 1.391(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(4) . ?
C11 C12 1.384(4) . ?
C11 C15 1.510(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.397(4) . ?
C16 C21 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 C21 1.397(4) . ?
C20 C22 1.499(4) . ?
C21 H21 0.9300 . ?
C23 N4 1.379(13) 3_676 ?
C23 H23 0.9598 . ?
C23 C24 1.376(19) . ?
C23 C31 0.370(12) 3_676 ?
C23 C32 1.39(2) 3_676 ?
C24 N3 1.725(14) 3_676 ?
C24 H24 0.9598 . ?
C24 C31 1.24(2) 3_676 ?
C24 C32 0.44(2) 3_676 ?
C25 N3 1.959(8) 3_676 ?
C25 N4 1.300(10) 3_676 ?
C25 H25 0.9600 . ?
C25 C30 1.448(9) 3_676 ?
C25 C31 1.901(12) 3_676 ?
C26 H26A 0.9601 . ?
C26 H26B 0.9600 . ?
C26 C27 1.540(19) . ?
C26 C28 1.947(19) 3_676 ?
C27 C27 1.50(5) 3_676 ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 C28 1.386(10) . ?
C27 C28 0.51(2) 3_676 ?
C27 C29 1.91(2) 3_676 ?
C28 C26 1.947(19) 3_676 ?
C28 C27 0.51(2) 3_676 ?
C28 C28 1.46(5) 3_676 ?
C28 H28A 0.9600 . ?
C28 H28B 0.9596 . ?
C28 C29 1.53(2) . ?
C29 C27 1.91(2) 3_676 ?
C29 H29A 0.9600 . ?
C29 H29B 0.9598 . ?
C30 N1 1.314(11) 3_676 ?
C30 C25 1.448(9) 3_676 ?
C30 H30 0.9597 . ?
C31 N1 1.362(13) 3_676 ?
C31 N2 1.922(11) 3_676 ?
C31 C23 0.370(12) 3_676 ?
C31 C24 1.24(2) 3_676 ?
C31 C25 1.901(12) 3_676 ?
C31 H31 0.9598 . ?
C31 C32 1.33(2) . ?
C32 N2 1.40(2) 3_676 ?
C32 C23 1.39(2) 3_676 ?
C32 C24 0.44(2) 3_676 ?
C32 H32 0.9598 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 77.06(8) . 2_656 ?
O1 Cd1 O1W 74.76(9) . . ?
O1 Cd1 O2 102.38(9) . 2_656 ?
O1 Cd1 O5 93.62(8) . 2_655 ?
O1 Cd1 O6 104.90(8) . 2_655 ?
O1 Cd1 N4 152.58(18) . 3_676 ?
O1 Cd1 C1 101.71(8) . 2_655 ?
O1 Cd1 C1 152.52(8) 2_656 2_655 ?
O1W Cd1 O1 91.09(8) . 2_656 ?
O1W Cd1 O2 143.13(8) . 2_656 ?
O1W Cd1 O5 138.78(9) . 2_655 ?
O1W Cd1 O6 89.90(8) . 2_655 ?
O1W Cd1 C1 115.34(9) . 2_655 ?
O2 Cd1 O1 53.35(7) 2_656 2_656 ?
O2 Cd1 O5 77.60(7) 2_656 2_655 ?
O2 Cd1 O6 125.34(8) 2_656 2_655 ?
O2 Cd1 C1 101.34(8) 2_656 2_655 ?
O5 Cd1 O1 125.32(7) 2_655 2_656 ?
O5 Cd1 C1 27.41(8) 2_655 2_655 ?
O6 Cd1 O1 177.98(8) 2_655 2_656 ?
O6 Cd1 O5 54.40(7) 2_655 2_655 ?
O6 Cd1 C1 27.05(8) 2_655 2_655 ?
N1 Cd1 O1 92.13(19) . 2_656 ?
N1 Cd1 O1 160.64(19) . . ?
N1 Cd1 O1W 89.6(2) . . ?
N1 Cd1 O2 83.1(2) . 2_656 ?
N1 Cd1 O5 105.71(19) . 2_655 ?
N1 Cd1 O6 86.1(2) . 2_655 ?
N1 Cd1 N4 8.1(3) . 3_676 ?
N1 Cd1 C1 95.26(19) . 2_655 ?
N4 Cd1 O1 87.61(18) 3_676 2_656 ?
N4 Cd1 O1W 83.1(2) 3_676 . ?
N4 Cd1 O2 85.7(2) 3_676 2_656 ?
N4 Cd1 O5 113.76(19) 3_676 2_655 ?
N4 Cd1 O6 90.77(18) 3_676 2_655 ?
N4 Cd1 C1 102.26(18) 3_676 2_655 ?
Cd1 O1 Cd1 102.51(8) . 2_656 ?
C22 O1 Cd1 89.62(16) . 2_656 ?
C22 O1 Cd1 126.26(19) . . ?
Cd1 O1W H1WA 111.5 . . ?
Cd1 O1W H1WB 110.7 . . ?
H1WA O1W H1WB 102.7 . . ?
C22 O2 Cd1 95.23(18) . 2_656 ?
C16 O3 C15 117.8(2) . . ?
C6 O4 C8 117.1(2) . . ?
C1 O5 Cd1 91.35(19) . 2_655 ?
C1 O6 Cd1 91.72(17) . 2_655 ?
N4 N1 Cd1 95(3) 3_676 . ?
N4 N1 C23 81(3) 3_676 . ?
N4 N1 C25 49(2) 3_676 . ?
N4 N1 C30 111(3) 3_676 3_676 ?
N4 N1 C31 66(3) 3_676 3_676 ?
C23 N1 Cd1 131.8(6) . . ?
C23 N1 C25 97.1(6) . . ?
C25 N1 Cd1 116.3(5) . . ?
C30 N1 Cd1 121.5(6) 3_676 . ?
C30 N1 C23 104.3(7) 3_676 . ?
C30 N1 C25 61.9(5) 3_676 . ?
C30 N1 C31 104.1(7) 3_676 3_676 ?
C31 N1 Cd1 134.4(6) 3_676 . ?
C31 N1 C23 15.4(5) 3_676 . ?
C31 N1 C25 83.6(6) 3_676 . ?
N3 N2 C31 76.6(4) 3_676 3_676 ?
C24 N2 N3 72.3(6) . 3_676 ?
C24 N2 C26 127.0(9) . . ?
C24 N2 C31 40.0(9) . 3_676 ?
C24 N2 C32 18.2(8) . 3_676 ?
C25 N2 N3 85.1(4) . 3_676 ?
C25 N2 C24 107.8(9) . . ?
C25 N2 C26 125.2(6) . . ?
C25 N2 C31 68.6(4) . 3_676 ?
C25 N2 C32 103.9(9) . 3_676 ?
C26 N2 N3 110.3(5) . 3_676 ?
C26 N2 C31 164.1(5) . 3_676 ?
C32 N2 N3 54.1(6) 3_676 3_676 ?
C32 N2 C26 128.2(10) 3_676 . ?
C32 N2 C31 43.8(8) 3_676 3_676 ?
N2 N3 C24 49.1(6) 3_676 3_676 ?
N2 N3 C25 43.1(3) 3_676 3_676 ?
C24 N3 C25 72.7(7) 3_676 3_676 ?
C29 N3 N2 112.7(5) . 3_676 ?
C29 N3 C24 128.4(8) . 3_676 ?
C29 N3 C25 131.8(5) . 3_676 ?
C30 N3 N2 90.6(5) . 3_676 ?
C30 N3 C24 102.7(8) . 3_676 ?
C30 N3 C25 47.7(4) . 3_676 ?
C30 N3 C29 127.5(6) . . ?
C32 N3 N2 57.5(8) . 3_676 ?
C32 N3 C24 8.4(13) . 3_676 ?
C32 N3 C25 79.3(9) . 3_676 ?
C32 N3 C29 127.7(10) . . ?
C32 N3 C30 104.6(10) . . ?
N1 N4 Cd1 77(3) 3_676 3_676 ?
N1 N4 C23 86(3) 3_676 3_676 ?
N1 N4 C25 120(3) 3_676 3_676 ?
N1 N4 C30 57(2) 3_676 . ?
N1 N4 C31 100(3) 3_676 . ?
C23 N4 Cd1 128.8(6) 3_676 3_676 ?
C23 N4 C30 97.6(6) 3_676 . ?
C25 N4 Cd1 123.1(6) 3_676 3_676 ?
C25 N4 C23 107.5(8) 3_676 3_676 ?
C25 N4 C30 62.9(5) 3_676 . ?
C30 N4 Cd1 111.3(5) . 3_676 ?
C31 N4 Cd1 137.6(7) . 3_676 ?
C31 N4 C23 15.3(5) . 3_676 ?
C31 N4 C25 95.6(8) . 3_676 ?
C31 N4 C30 101.0(7) . . ?
O5 C1 Cd1 61.25(16) . 2_655 ?
O5 C1 C2 118.6(3) . . ?
O6 C1 Cd1 61.23(15) . 2_655 ?
O6 C1 O5 122.3(3) . . ?
O6 C1 C2 119.1(3) . . ?
C2 C1 Cd1 175.2(2) . 2_655 ?
C3 C2 C1 121.4(3) . . ?
C7 C2 C1 118.3(3) . . ?
C7 C2 C3 120.2(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
O4 C6 C5 124.8(3) . . ?
O4 C6 C7 115.3(3) . . ?
C5 C6 C7 119.8(3) . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 C9 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.6 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C14 119.3(3) . . ?
C14 C9 C8 122.6(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C15 119.8(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C15 120.9(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
O3 C15 C11 107.2(2) . . ?
O3 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
C11 C15 H15A 110.3 . . ?
C11 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O3 C16 C17 114.8(2) . . ?
O3 C16 C21 125.0(3) . . ?
C21 C16 C17 120.2(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 C22 119.5(3) . . ?
C21 C20 C22 119.2(3) . . ?
C16 C21 C20 118.8(3) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
O1 C22 C20 119.2(3) . . ?
O2 C22 O1 121.4(3) . . ?
O2 C22 C20 119.4(3) . . ?
N1 C23 H23 122.1 . . ?
N1 C23 C32 104.9(10) . 3_676 ?
N4 C23 N1 13.5(5) 3_676 . ?
N4 C23 H23 125.4 3_676 . ?
N4 C23 C32 103.6(10) 3_676 3_676 ?
C24 C23 N1 113.1(10) . . ?
C24 C23 N4 107.7(10) . 3_676 ?
C24 C23 H23 124.8 . . ?
C24 C23 C32 18.2(8) . 3_676 ?
C31 C23 N1 78(3) 3_676 . ?
C31 C23 N4 65(2) 3_676 3_676 ?
C31 C23 H23 127.9 3_676 . ?
C31 C23 C24 61(3) 3_676 . ?
C31 C23 C32 72(3) 3_676 3_676 ?
C32 C23 H23 130.9 3_676 . ?
N2 C24 N3 58.6(6) . 3_676 ?
N2 C24 C23 106.0(14) . . ?
N2 C24 H24 127.2 . . ?
N3 C24 H24 115.2 3_676 . ?
C23 C24 N3 90.0(9) . 3_676 ?
C23 C24 H24 126.8 . . ?
C31 C24 N2 94.8(14) 3_676 . ?
C31 C24 N3 92.7(11) 3_676 3_676 ?
C31 C24 C23 15.1(6) 3_676 . ?
C31 C24 H24 137.1 3_676 . ?
C32 C24 N2 85(5) 3_676 . ?
C32 C24 N3 26(4) 3_676 3_676 ?
C32 C24 C23 83(5) 3_676 . ?
C32 C24 H24 99.1 3_676 . ?
C32 C24 C31 92(5) 3_676 3_676 ?
N1 C25 N3 79.2(5) . 3_676 ?
N1 C25 H25 124.7 . . ?
N1 C25 C31 45.4(5) . 3_676 ?
N2 C25 N1 110.7(6) . . ?
N2 C25 N3 51.8(3) . 3_676 ?
N2 C25 H25 124.6 . . ?
N2 C25 C30 95.7(5) . 3_676 ?
N2 C25 C31 70.3(5) . 3_676 ?
N3 C25 H25 136.4 3_676 . ?
N4 C25 N1 11.0(5) 3_676 . ?
N4 C25 N2 110.8(6) 3_676 . ?
N4 C25 N3 87.0(5) 3_676 3_676 ?
N4 C25 H25 123.2 3_676 . ?
N4 C25 C30 64.0(4) 3_676 3_676 ?
N4 C25 C31 41.6(5) 3_676 3_676 ?
C30 C25 N1 53.2(5) 3_676 . ?
C30 C25 N3 44.0(3) 3_676 3_676 ?
C30 C25 H25 117.3 3_676 . ?
C30 C25 C31 76.8(5) 3_676 3_676 ?
C31 C25 N3 68.4(4) 3_676 3_676 ?
C31 C25 H25 155.0 3_676 . ?
N2 C26 H26A 108.7 . . ?
N2 C26 H26B 108.7 . . ?
N2 C26 C27 113.4(9) . . ?
N2 C26 C28 103.2(7) . 3_676 ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.1 . . ?
C27 C26 C28 10.4(12) . 3_676 ?
C28 C26 H26A 116.2 3_676 . ?
C28 C26 H26B 111.9 3_676 . ?
C26 C27 H27A 111.8 . . ?
C26 C27 H27B 112.1 . . ?
C26 C27 C29 98.8(12) . 3_676 ?
C27 C27 C26 113(2) 3_676 . ?
C27 C27 H27A 115.9 3_676 . ?
C27 C27 H27B 92.7 3_676 . ?
C27 C27 C29 81.8(15) 3_676 3_676 ?
H27A C27 H27B 109.7 . . ?
C28 C27 C26 98.9(13) . . ?
C28 C27 C26 137(5) 3_676 . ?
C28 C27 C27 68(5) 3_676 3_676 ?
C28 C27 C27 20.1(11) . 3_676 ?
C28 C27 H27A 112.2 . . ?
C28 C27 H27A 104.8 3_676 . ?
C28 C27 H27B 30.3 3_676 . ?
C28 C27 H27B 111.8 . . ?
C28 C27 C28 88(5) 3_676 . ?
C28 C27 C29 38(4) 3_676 3_676 ?
C28 C27 C29 97.9(11) . 3_676 ?
C29 C27 H27A 131.9 3_676 . ?
C29 C27 H27B 22.2 3_676 . ?
C26 C28 H28A 23.5 3_676 . ?
C26 C28 H28B 133.0 3_676 . ?
C27 C28 C26 33(4) 3_676 3_676 ?
C27 C28 C26 97.7(10) . 3_676 ?
C27 C28 C27 92(5) 3_676 . ?
C27 C28 C28 72(5) 3_676 3_676 ?
C27 C28 C28 20.6(11) . 3_676 ?
C27 C28 H28A 23.3 3_676 . ?
C27 C28 H28A 111.9 . . ?
C27 C28 H28B 111.7 . . ?
C27 C28 H28B 107.6 3_676 . ?
C27 C28 C29 100.7(12) . . ?
C27 C28 C29 130(5) 3_676 . ?
C28 C28 C26 80.2(14) 3_676 3_676 ?
C28 C28 H28A 91.8 3_676 . ?
C28 C28 H28B 117.3 3_676 . ?
C28 C28 C29 113.7(18) 3_676 . ?
H28A C28 H28B 109.5 . . ?
C29 C28 C26 97.3(11) . 3_676 ?
C29 C28 H28A 111.4 . . ?
C29 C28 H28B 111.5 . . ?
N3 C29 C27 101.3(7) . 3_676 ?
N3 C29 C28 112.4(9) . . ?
N3 C29 H29A 108.9 . . ?
N3 C29 H29B 109.1 . . ?
C27 C29 H29A 118.0 3_676 . ?
C27 C29 H29B 111.2 3_676 . ?
C28 C29 C27 11.9(11) . 3_676 ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 107.9 . . ?
N1 C30 N3 112.6(6) 3_676 . ?
N1 C30 N4 12.0(5) 3_676 . ?
N1 C30 C25 65.0(5) 3_676 3_676 ?
N1 C30 H30 120.4 3_676 . ?
N3 C30 N4 108.4(6) . . ?
N3 C30 C25 88.3(5) . 3_676 ?
N3 C30 H30 125.7 . . ?
N4 C30 H30 125.8 . . ?
C25 C30 N4 53.0(4) 3_676 . ?
C25 C30 H30 123.1 3_676 . ?
N1 C31 N2 88.7(6) 3_676 3_676 ?
N1 C31 C25 51.1(5) 3_676 3_676 ?
N1 C31 H31 125.2 3_676 . ?
N2 C31 H31 139.6 3_676 . ?
N4 C31 N1 13.6(6) . 3_676 ?
N4 C31 N2 83.3(7) . 3_676 ?
N4 C31 C25 42.9(5) . 3_676 ?
N4 C31 H31 124.1 . . ?
N4 C31 C32 114.1(11) . . ?
C23 C31 N1 87(3) 3_676 3_676 ?
C23 C31 N2 134(3) 3_676 3_676 ?
C23 C31 N4 100(3) 3_676 . ?
C23 C31 C24 104(3) 3_676 3_676 ?
C23 C31 C25 131(3) 3_676 3_676 ?
C23 C31 H31 75.4 3_676 . ?
C23 C31 C32 92(3) 3_676 . ?
C24 C31 N1 125.3(11) 3_676 3_676 ?
C24 C31 N2 45.3(9) 3_676 3_676 ?
C24 C31 N4 125.3(12) 3_676 . ?
C24 C31 C25 85.8(10) 3_676 3_676 ?
C24 C31 H31 109.3 3_676 . ?
C24 C31 C32 19.3(9) 3_676 . ?
C25 C31 N2 41.1(3) 3_676 3_676 ?
C25 C31 H31 146.9 3_676 . ?
C32 C31 N1 110.3(10) . 3_676 ?
C32 C31 N2 46.8(10) . 3_676 ?
C32 C31 C25 81.9(10) . 3_676 ?
C32 C31 H31 121.6 . . ?
N2 C32 H32 106.2 3_676 . ?
N3 C32 N2 68.4(10) . 3_676 ?
N3 C32 C23 107.2(13) . 3_676 ?
N3 C32 H32 125.5 . . ?
C23 C32 N2 103.3(14) 3_676 3_676 ?
C23 C32 H32 125.9 3_676 . ?
C24 C32 N2 77(5) 3_676 3_676 ?
C24 C32 N3 145(6) 3_676 . ?
C24 C32 C23 78(5) 3_676 3_676 ?
C24 C32 C31 68(5) 3_676 . ?
C24 C32 H32 65.8 3_676 . ?
C31 C32 N2 89.4(13) . 3_676 ?
C31 C32 N3 108.3(14) . . ?
C31 C32 C23 15.4(6) . 3_676 ?
C31 C32 H32 126.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.713
