# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_w5
_audit_block_doi                 10.5517/ccdc.csd.cc222wfh
_database_code_depnum_ccdc_archive 'CCDC 1909396'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2019.07.029 2019
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science Engineering
China
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2017-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Cd N4 O10'
_chemical_formula_sum            'C34 H30 Cd N4 O10 '
_chemical_formula_weight         767.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.205(3)
_cell_length_b                   27.207(7)
_cell_length_c                   11.915(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.979(4)
_cell_angle_gamma                90
_cell_volume                     3290.2(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.720
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.7496.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4379
_reflns_number_total             5791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.329
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.047
_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)+(0.0873P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O4(H4), O8(H8), N2(H2), N4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15), C18(H18),
 C20(H20), C22(H22)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.53528(3) 0.10451(2) 0.27110(3) 0.02394(15) Uani 1 1 d . . . . .
O1 O -0.5553(4) 0.05182(14) 0.0695(3) 0.0405(10) Uani 1 1 d . . . . .
O2 O -0.6176(4) 0.12812(14) 0.0852(3) 0.0399(9) Uani 1 1 d . . . . .
O3 O -0.4955(3) -0.01660(13) -0.3113(3) 0.0313(8) Uani 1 1 d . . . . .
O4 O -0.6668(4) 0.00063(14) -0.4352(3) 0.0454(10) Uani 1 1 d . . . . .
H4 H -0.6382 -0.0225 -0.4695 0.068 Uiso 1 1 d R . . . .
O5 O -0.8015(4) 0.17146(15) -0.3095(3) 0.0513(12) Uani 1 1 d . . . . .
O6 O -1.2628(5) 0.35150(15) -0.5734(3) 0.0563(12) Uani 1 1 d . . . . .
O7 O -1.5102(4) 0.19497(14) -0.7292(3) 0.0449(10) Uani 1 1 d . . . . .
O8 O -1.5791(4) 0.21933(15) -0.9045(3) 0.0567(12) Uani 1 1 d . . . . .
H8 H -1.6160 0.1925 -0.9079 0.085 Uiso 1 1 d R . . . .
O9 O -1.3600(4) 0.43037(14) -0.9412(3) 0.0434(10) Uani 1 1 d . . . . .
O10 O -1.4964(4) 0.37923(14) -1.0434(3) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.2542(4) 0.08500(19) 0.2957(4) 0.0412(12) Uani 1 1 d . . . . .
N2 N 0.2288(5) 0.0385(2) 0.3263(5) 0.0653(18) Uani 1 1 d . . . . .
H2 H 0.2886 0.0175 0.3493 0.078 Uiso 1 1 d R . . . .
N3 N -0.3206(4) 0.09670(15) 0.2367(4) 0.0275(10) Uani 1 1 d . . . . .
N4 N -0.3020(4) 0.06282(16) 0.1560(4) 0.0337(11) Uani 1 1 d . . . . .
H4A H -0.3644 0.0512 0.1094 0.040 Uiso 1 1 d R . . . .
C1 C -0.5987(5) 0.09083(19) 0.0257(4) 0.0303(12) Uani 1 1 d . . . . .
C2 C -0.6297(5) 0.09297(18) -0.0998(4) 0.0272(11) Uani 1 1 d . . . . .
C3 C -0.7006(5) 0.1313(2) -0.1523(4) 0.0321(12) Uani 1 1 d . . . . .
H3 H -0.7255 0.1576 -0.1095 0.038 Uiso 1 1 calc R . . . .
C4 C -0.7352(5) 0.1309(2) -0.2681(4) 0.0331(12) Uani 1 1 d . . . . .
C5 C -0.7007(5) 0.09108(18) -0.3332(4) 0.0303(12) Uani 1 1 d . . . . .
H5 H -0.7262 0.0899 -0.4104 0.036 Uiso 1 1 calc R . . . .
C6 C -0.6266(5) 0.05296(18) -0.2789(4) 0.0262(11) Uani 1 1 d . . . . .
C7 C -0.5897(5) 0.05429(17) -0.1647(4) 0.0268(11) Uani 1 1 d . . . . .
H7 H -0.5378 0.0292 -0.1307 0.032 Uiso 1 1 calc R . . . .
C8 C -0.5890(5) 0.00924(18) -0.3446(4) 0.0271(11) Uani 1 1 d . . . . .
C9 C -0.8441(6) 0.1740(2) -0.4273(5) 0.0470(16) Uani 1 1 d . . . . .
H9A H -0.8814 0.1428 -0.4537 0.056 Uiso 1 1 calc R . . . .
H9B H -0.7702 0.1816 -0.4694 0.056 Uiso 1 1 calc R . . . .
C10 C -0.9457(5) 0.2136(2) -0.4437(5) 0.0367(13) Uani 1 1 d . . . . .
C11 C -0.9413(6) 0.2493(2) -0.5245(5) 0.0423(14) Uani 1 1 d . . . . .
H11 H -0.8719 0.2504 -0.5692 0.051 Uiso 1 1 calc R . . . .
C12 C -1.0434(7) 0.2843(2) -0.5389(5) 0.0512(17) Uani 1 1 d . . . . .
H12 H -1.0431 0.3081 -0.5949 0.061 Uiso 1 1 calc R . . . .
C13 C -1.1432(6) 0.2833(2) -0.4702(5) 0.0429(15) Uani 1 1 d . . . . .
C14 C -1.1439(6) 0.2483(3) -0.3906(5) 0.0504(16) Uani 1 1 d . . . . .
H14 H -1.2113 0.2477 -0.3437 0.060 Uiso 1 1 calc R . . . .
C15 C -1.0480(6) 0.2142(2) -0.3780(5) 0.0505(16) Uani 1 1 d . . . . .
H15 H -1.0513 0.1902 -0.3228 0.061 Uiso 1 1 calc R . . . .
C16 C -1.2507(6) 0.3225(2) -0.4759(5) 0.0528(17) Uani 1 1 d . . . . .
H16A H -1.3345 0.3063 -0.4699 0.063 Uiso 1 1 calc R . . . .
H16B H -1.2337 0.3439 -0.4110 0.063 Uiso 1 1 calc R . . . .
C17 C -1.3347(5) 0.33396(19) -0.6682(4) 0.0343(13) Uani 1 1 d . . . . .
C18 C -1.3437(5) 0.36747(19) -0.7590(4) 0.0332(12) Uani 1 1 d . . . . .
H18 H -1.3034 0.3981 -0.7500 0.040 Uiso 1 1 calc R . . . .
C19 C -1.4119(5) 0.35500(18) -0.8605(4) 0.0270(11) Uani 1 1 d . . . . .
C20 C -1.4712(5) 0.30893(18) -0.8746(4) 0.0295(11) Uani 1 1 d . . . . .
H20 H -1.5167 0.3004 -0.9436 0.035 Uiso 1 1 calc R . . . .
C21 C -1.4622(5) 0.27604(19) -0.7861(4) 0.0303(12) Uani 1 1 d . . . . .
C22 C -1.3935(5) 0.28889(19) -0.6821(4) 0.0328(12) Uani 1 1 d . . . . .
H22 H -1.3879 0.2667 -0.6224 0.039 Uiso 1 1 calc R . . . .
C23 C -1.5206(5) 0.2262(2) -0.8022(4) 0.0346(13) Uani 1 1 d . . . . .
C24 C -1.4250(5) 0.39104(19) -0.9572(4) 0.0302(12) Uani 1 1 d . . . . .
C25 C 0.0472(7) -0.0209(3) 0.3445(11) 0.127(5) Uani 1 1 d . . . . .
H25A H 0.0788 -0.0295 0.4207 0.190 Uiso 1 1 calc GR . . . .
H25B H 0.0771 -0.0448 0.2937 0.190 Uiso 1 1 calc GR . . . .
H25C H -0.0473 -0.0202 0.3366 0.190 Uiso 1 1 calc GR . . . .
C26 C 0.0990(6) 0.0289(3) 0.3172(7) 0.071(2) Uani 1 1 d . . . . .
C27 C 0.0360(5) 0.0708(2) 0.2759(6) 0.0439(15) Uani 1 1 d . . . . .
C28 C 0.1370(5) 0.1051(2) 0.2646(5) 0.0364(13) Uani 1 1 d . . . . .
C29 C 0.1257(5) 0.1560(2) 0.2221(6) 0.0511(17) Uani 1 1 d . . . . .
H29A H 0.1348 0.1562 0.1428 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.1938 0.1757 0.2612 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.0412 0.1690 0.2349 0.077 Uiso 1 1 calc GR . . . .
C30 C -0.1793(6) 0.1410(3) 0.3833(5) 0.0540(18) Uani 1 1 d . . . . .
H30A H -0.1613 0.1242 0.4539 0.081 Uiso 1 1 calc GR . . . .
H30B H -0.2570 0.1608 0.3850 0.081 Uiso 1 1 calc GR . . . .
H30C H -0.1060 0.1617 0.3710 0.081 Uiso 1 1 calc GR . . . .
C31 C -0.2005(5) 0.10453(19) 0.2904(4) 0.0303(12) Uani 1 1 d . . . . .
C32 C -0.1065(5) 0.0756(2) 0.2441(5) 0.0343(13) Uani 1 1 d . . . . .
C33 C -0.1760(5) 0.0495(2) 0.1574(5) 0.0432(15) Uani 1 1 d . . . . .
C34 C -0.1323(7) 0.0143(3) 0.0743(8) 0.091(3) Uani 1 1 d . . . . .
H34A H -0.2039 0.0077 0.0175 0.137 Uiso 1 1 calc GR . . . .
H34B H -0.1047 -0.0157 0.1118 0.137 Uiso 1 1 calc GR . . . .
H34C H -0.0599 0.0282 0.0395 0.137 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.375(4) . ?
Cd1 O3 2.453(3) 3_455 ?
Cd1 O7 2.474(4) 1_656 ?
Cd1 O10 2.249(4) 4_667 ?
Cd1 N1 2.261(4) 1_455 ?
Cd1 N3 2.281(4) . ?
O1 C1 1.244(6) . ?
O2 C1 1.264(6) . ?
O3 Cd1 2.453(3) 3_455 ?
O3 C8 1.218(6) . ?
O4 H4 0.8206 . ?
O4 C8 1.293(6) . ?
O5 C4 1.359(6) . ?
O5 C9 1.427(6) . ?
O6 C16 1.400(7) . ?
O6 C17 1.367(6) . ?
O7 Cd1 2.475(4) 1_454 ?
O7 C23 1.213(6) . ?
O8 H8 0.8199 . ?
O8 C23 1.314(6) . ?
O9 C24 1.263(6) . ?
O10 Cd1 2.249(3) 4_464 ?
O10 C24 1.238(6) . ?
N1 Cd1 2.261(4) 1_655 ?
N1 N2 1.349(7) . ?
N1 C28 1.333(7) . ?
N2 H2 0.8600 . ?
N2 C26 1.343(7) . ?
N3 N4 1.359(6) . ?
N3 C31 1.339(6) . ?
N4 H4A 0.8601 . ?
N4 C33 1.334(6) . ?
C1 C2 1.497(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(7) . ?
C4 C5 1.400(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(7) . ?
C6 C7 1.374(7) . ?
C6 C8 1.496(7) . ?
C7 H7 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.495(7) . ?
C10 C11 1.371(8) . ?
C10 C15 1.369(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(8) . ?
C13 C14 1.345(9) . ?
C13 C16 1.526(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(8) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.410(7) . ?
C17 C22 1.367(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(7) . ?
C19 C20 1.395(7) . ?
C19 C24 1.508(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 C22 1.403(7) . ?
C21 C23 1.486(8) . ?
C22 H22 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.504(10) . ?
C26 C27 1.374(9) . ?
C27 C28 1.406(8) . ?
C27 C32 1.470(7) . ?
C28 C29 1.474(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.486(8) . ?
C31 C32 1.398(7) . ?
C32 C33 1.386(8) . ?
C33 C34 1.480(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O3 118.13(13) . 3_455 ?
O2 Cd1 O7 75.89(12) . 1_656 ?
O3 Cd1 O7 163.52(13) 3_455 1_656 ?
O10 Cd1 O2 150.80(14) 4_667 . ?
O10 Cd1 O3 89.66(13) 4_667 3_455 ?
O10 Cd1 O7 78.34(13) 4_667 1_656 ?
O10 Cd1 N1 89.50(17) 4_667 1_455 ?
O10 Cd1 N3 96.94(14) 4_667 . ?
N1 Cd1 O2 86.33(15) 1_455 . ?
N1 Cd1 O3 81.38(15) 1_455 3_455 ?
N1 Cd1 O7 109.46(16) 1_455 1_656 ?
N1 Cd1 N3 160.89(17) 1_455 . ?
N3 Cd1 O2 96.35(14) . . ?
N3 Cd1 O3 80.69(13) . 3_455 ?
N3 Cd1 O7 89.50(14) . 1_656 ?
C1 O2 Cd1 104.2(3) . . ?
C8 O3 Cd1 135.0(3) . 3_455 ?
C8 O4 H4 109.6 . . ?
C4 O5 C9 119.1(4) . . ?
C17 O6 C16 118.8(5) . . ?
C23 O7 Cd1 134.1(4) . 1_454 ?
C23 O8 H8 109.5 . . ?
C24 O10 Cd1 142.4(3) . 4_464 ?
N2 N1 Cd1 117.9(3) . 1_655 ?
C28 N1 Cd1 134.9(4) . 1_655 ?
C28 N1 N2 105.5(4) . . ?
N1 N2 H2 124.0 . . ?
C26 N2 N1 112.1(5) . . ?
C26 N2 H2 123.9 . . ?
N4 N3 Cd1 113.4(3) . . ?
C31 N3 Cd1 138.4(4) . . ?
C31 N3 N4 104.9(4) . . ?
N3 N4 H4A 123.9 . . ?
C33 N4 N3 112.4(4) . . ?
C33 N4 H4A 123.8 . . ?
O1 C1 O2 121.2(5) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 C2 120.0(5) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 C7 119.3(5) . . ?
C7 C2 C1 118.8(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
O5 C4 C3 114.9(5) . . ?
O5 C4 C5 124.8(5) . . ?
C3 C4 C5 120.2(5) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(5) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C8 120.2(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 C8 118.7(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
O3 C8 O4 124.0(5) . . ?
O3 C8 C6 121.5(5) . . ?
O4 C8 C6 114.4(4) . . ?
O5 C9 H9A 110.2 . . ?
O5 C9 H9B 110.2 . . ?
O5 C9 C10 107.5(5) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C11 C10 C9 121.9(5) . . ?
C15 C10 C9 119.5(5) . . ?
C15 C10 C11 118.5(5) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(6) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 122.3(6) . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 C16 118.0(6) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 118.9 . . ?
C14 C15 C10 122.2(6) . . ?
C14 C15 H15 118.9 . . ?
O6 C16 C13 115.6(5) . . ?
O6 C16 H16A 108.4 . . ?
O6 C16 H16B 108.4 . . ?
C13 C16 H16A 108.4 . . ?
C13 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
O6 C17 C18 113.2(5) . . ?
O6 C17 C22 127.1(5) . . ?
C22 C17 C18 119.6(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 C24 120.6(5) . . ?
C20 C19 C24 119.3(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 C23 120.0(5) . . ?
C22 C21 C23 119.9(5) . . ?
C17 C22 C21 120.2(5) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O7 C23 O8 124.3(5) . . ?
O7 C23 C21 122.9(5) . . ?
O8 C23 C21 112.8(4) . . ?
O9 C24 C19 115.6(5) . . ?
O10 C24 O9 126.8(5) . . ?
O10 C24 C19 117.6(5) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N2 C26 C25 121.6(6) . . ?
N2 C26 C27 106.8(5) . . ?
C27 C26 C25 131.6(6) . . ?
C26 C27 C28 105.3(5) . . ?
C26 C27 C32 125.4(5) . . ?
C28 C27 C32 129.1(5) . . ?
N1 C28 C27 110.3(5) . . ?
N1 C28 C29 121.1(5) . . ?
C27 C28 C29 128.6(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N3 C31 C30 121.2(5) . . ?
N3 C31 C32 110.7(5) . . ?
C32 C31 C30 128.1(5) . . ?
C31 C32 C27 130.5(6) . . ?
C33 C32 C27 124.2(5) . . ?
C33 C32 C31 105.2(5) . . ?
N4 C33 C32 106.7(5) . . ?
N4 C33 C34 121.6(6) . . ?
C32 C33 C34 131.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C1 O1 5.0(6) . . . . ?
Cd1 O2 C1 C2 -175.6(4) . . . . ?
Cd1 O3 C8 O4 -52.8(7) 3_455 . . . ?
Cd1 O3 C8 C6 124.1(4) 3_455 . . . ?
Cd1 O7 C23 O8 16.2(9) 1_454 . . . ?
Cd1 O7 C23 C21 -161.0(4) 1_454 . . . ?
Cd1 O10 C24 O9 20.3(10) 4_464 . . . ?
Cd1 O10 C24 C19 -159.0(4) 4_464 . . . ?
Cd1 N1 N2 C26 -168.1(5) 1_655 . . . ?
Cd1 N1 C28 C27 163.8(5) 1_655 . . . ?
Cd1 N1 C28 C29 -14.5(9) 1_655 . . . ?
Cd1 N3 N4 C33 -163.7(4) . . . . ?
Cd1 N3 C31 C30 -25.0(8) . . . . ?
Cd1 N3 C31 C32 156.8(4) . . . . ?
O1 C1 C2 C3 167.5(5) . . . . ?
O1 C1 C2 C7 -10.1(7) . . . . ?
O2 C1 C2 C3 -12.0(8) . . . . ?
O2 C1 C2 C7 170.4(5) . . . . ?
O5 C4 C5 C6 176.9(5) . . . . ?
O5 C9 C10 C11 131.6(6) . . . . ?
O5 C9 C10 C15 -49.6(8) . . . . ?
O6 C17 C18 C19 179.4(5) . . . . ?
O6 C17 C22 C21 -178.8(5) . . . . ?
N1 N2 C26 C25 178.7(9) . . . . ?
N1 N2 C26 C27 1.6(9) . . . . ?
N2 N1 C28 C27 0.2(7) . . . . ?
N2 N1 C28 C29 -178.2(6) . . . . ?
N2 C26 C27 C28 -1.4(9) . . . . ?
N2 C26 C27 C32 174.8(6) . . . . ?
N3 N4 C33 C32 0.4(7) . . . . ?
N3 N4 C33 C34 -177.8(6) . . . . ?
N3 C31 C32 C27 -178.5(5) . . . . ?
N3 C31 C32 C33 0.4(6) . . . . ?
N4 N3 C31 C30 178.0(5) . . . . ?
N4 N3 C31 C32 -0.2(6) . . . . ?
C1 C2 C3 C4 -175.9(5) . . . . ?
C1 C2 C7 C6 174.2(4) . . . . ?
C2 C3 C4 O5 -178.1(5) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C2 C7 C6 -3.5(7) . . . . ?
C3 C4 C5 C6 -2.4(8) . . . . ?
C4 O5 C9 C10 163.4(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C5 C6 C8 179.1(5) . . . . ?
C5 C6 C7 C2 2.4(8) . . . . ?
C5 C6 C8 O3 157.7(5) . . . . ?
C5 C6 C8 O4 -25.1(7) . . . . ?
C7 C2 C3 C4 1.7(8) . . . . ?
C7 C6 C8 O3 -23.8(7) . . . . ?
C7 C6 C8 O4 153.4(5) . . . . ?
C8 C6 C7 C2 -176.2(4) . . . . ?
C9 O5 C4 C3 -178.5(5) . . . . ?
C9 O5 C4 C5 2.2(9) . . . . ?
C9 C10 C11 C12 177.2(6) . . . . ?
C9 C10 C15 C14 -178.6(6) . . . . ?
C10 C11 C12 C13 2.0(9) . . . . ?
C11 C10 C15 C14 0.3(10) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C11 C12 C13 C16 175.4(6) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C12 C13 C16 O6 16.5(9) . . . . ?
C13 C14 C15 C10 0.7(11) . . . . ?
C14 C13 C16 O6 -167.0(6) . . . . ?
C15 C10 C11 C12 -1.6(9) . . . . ?
C16 O6 C17 C18 177.5(5) . . . . ?
C16 O6 C17 C22 -3.5(9) . . . . ?
C16 C13 C14 C15 -176.8(6) . . . . ?
C17 O6 C16 C13 83.2(7) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C17 C18 C19 C24 178.4(5) . . . . ?
C18 C17 C22 C21 0.1(8) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C18 C19 C24 O9 6.3(7) . . . . ?
C18 C19 C24 O10 -174.3(5) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C19 C20 C21 C23 -177.5(5) . . . . ?
C20 C19 C24 O9 -174.5(5) . . . . ?
C20 C19 C24 O10 4.9(7) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C20 C21 C23 O7 176.3(5) . . . . ?
C20 C21 C23 O8 -1.2(7) . . . . ?
C22 C17 C18 C19 0.4(8) . . . . ?
C22 C21 C23 O7 -1.1(8) . . . . ?
C22 C21 C23 O8 -178.6(5) . . . . ?
C23 C21 C22 C17 177.2(5) . . . . ?
C24 C19 C20 C21 -178.6(4) . . . . ?
C25 C26 C27 C28 -178.1(11) . . . . ?
C25 C26 C27 C32 -2.0(16) . . . . ?
C26 C27 C28 N1 0.8(8) . . . . ?
C26 C27 C28 C29 179.0(7) . . . . ?
C26 C27 C32 C31 115.2(9) . . . . ?
C26 C27 C32 C33 -63.6(10) . . . . ?
C27 C32 C33 N4 178.5(5) . . . . ?
C27 C32 C33 C34 -3.5(11) . . . . ?
C28 N1 N2 C26 -1.1(8) . . . . ?
C28 C27 C32 C31 -69.7(10) . . . . ?
C28 C27 C32 C33 111.6(8) . . . . ?
C30 C31 C32 C27 3.5(10) . . . . ?
C30 C31 C32 C33 -177.6(6) . . . . ?
C31 N3 N4 C33 -0.2(6) . . . . ?
C31 C32 C33 N4 -0.5(6) . . . . ?
C31 C32 C33 C34 177.5(8) . . . . ?
C32 C27 C28 N1 -175.2(6) . . . . ?
C32 C27 C28 C29 3.0(12) . . . . ?

_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_666
_audit_block_doi                 10.5517/ccdc.csd.cc222wgj
_database_code_depnum_ccdc_archive 'CCDC 1909397'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2019.07.029 2019
loop_
_audit_author_name
_audit_author_address
'Jun Wang'
;Sichuan University of Science Engineering
China
;
_audit_update_record             
;
2019-04-11 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-30
_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         'C34 H30 Cd N4 O10'
_chemical_formula_sum            'C34 H30 Cd N4 O10'
_chemical_formula_weight         767.02
_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'
Cd Cd -0.8075 1.2024 '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                   9.8116(9)
_cell_length_b                   12.6840(12)
_cell_length_c                   13.3634(13)
_cell_angle_alpha                94.724(3)
_cell_angle_beta                 95.303(3)
_cell_angle_gamma                98.275(3)
_cell_volume                     1631.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.271
_cell_measurement_theta_min      3.076
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.9375.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_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  0.1102
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                4026
_reflns_number_total             5731
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.016
_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)+(0.0279P)²+0.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H9 of O9
2. Restrained distances
 H7-O7
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), C5(H5), C7(H7A), C11(H11), C12(H12), C15(H15),
 C17(H17), C19(H19), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.98048(3) 0.66560(3) 0.26990(2) 0.02270(11) Uani 1 1 d . . . . .
O1 O 0.9447(4) 0.4890(3) 0.2417(2) 0.0543(10) Uani 1 1 d . . . . .
O2 O 0.8464(3) 0.3794(2) 0.3437(2) 0.0416(8) Uani 1 1 d . . . . .
O3 O 1.0251(3) 0.3574(2) -0.0978(2) 0.0423(9) Uani 1 1 d . . . . .
O4 O 0.9773(3) 0.1880(2) -0.1514(2) 0.0325(8) Uani 1 1 d . . . . .
O5 O 0.8212(3) 0.0171(2) 0.1656(2) 0.0338(8) Uani 1 1 d . . . . .
O6 O 0.9695(3) 0.6503(2) 0.4461(2) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.8089(3) 0.5161(3) 0.4741(2) 0.0423(9) Uani 1 1 d D . . . .
H7 H 0.831(4) 0.475(3) 0.427(3) 0.051 Uiso 1 1 d DR . . . .
O8 O 0.9552(3) 1.0072(2) 0.6434(2) 0.0418(9) Uani 1 1 d . . . . .
O9 O 0.8561(4) 0.9982(2) 0.7870(2) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.8950 1.0603 0.7987 0.072 Uiso 1 1 calc GR . . . .
O10 O 0.6653(3) 0.6163(2) 0.8047(2) 0.0495(10) Uani 1 1 d . . . . .
N1 N 0.2064(3) 0.7105(3) 0.3318(3) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.2452(3) 0.7158(3) 0.4324(3) 0.0329(9) Uani 1 1 d . . . . .
H2 H 0.1875 0.7056 0.4767 0.039 Uiso 1 1 calc R . . . .
N3 N 0.7990(3) 0.8422(3) 0.3379(3) 0.0304(9) Uani 1 1 d . . . . .
H3 H 0.8734 0.8882 0.3431 0.036 Uiso 1 1 calc R . . . .
N4 N 0.7897(3) 0.7395(3) 0.2974(2) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.8976(5) 0.3994(4) 0.2633(3) 0.0313(11) Uani 1 1 d . . . . .
C2 C 0.9013(4) 0.3068(3) 0.1864(3) 0.0252(10) Uani 1 1 d . . . . .
C3 C 0.8586(4) 0.2025(3) 0.2069(3) 0.0268(11) Uani 1 1 d . . . . .
H3A H 0.8282 0.1896 0.2692 0.032 Uiso 1 1 calc R . . . .
C4 C 0.8607(4) 0.1177(3) 0.1356(3) 0.0254(11) Uani 1 1 d . . . . .
C5 C 0.9055(4) 0.1363(3) 0.0430(3) 0.0252(10) Uani 1 1 d . . . . .
H5 H 0.9075 0.0791 -0.0048 0.030 Uiso 1 1 calc R . . . .
C6 C 0.9478(4) 0.2405(3) 0.0209(3) 0.0223(10) Uani 1 1 d . . . . .
C7 C 0.9465(4) 0.3253(3) 0.0932(3) 0.0261(10) Uani 1 1 d . . . . .
H7A H 0.9762 0.3950 0.0791 0.031 Uiso 1 1 calc R . . . .
C8 C 0.9880(4) 0.2624(4) -0.0822(3) 0.0257(10) Uani 1 1 d . . . . .
C9 C 0.7534(5) -0.0646(3) 0.0886(3) 0.0362(12) Uani 1 1 d . . . . .
H9A H 0.7324 -0.1318 0.1179 0.043 Uiso 1 1 calc R . . . .
H9B H 0.8146 -0.0749 0.0368 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6215(4) -0.0328(3) 0.0420(3) 0.0285(11) Uani 1 1 d . . . . .
C11 C 0.5186(5) -0.0129(4) 0.1004(3) 0.0398(13) Uani 1 1 d . . . . .
H11 H 0.5302 -0.0209 0.1690 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6014(5) -0.0188(4) -0.0600(3) 0.0383(12) Uani 1 1 d . . . . .
H12 H 0.6698 -0.0309 -0.1014 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8772(4) 0.6097(4) 0.4941(3) 0.0272(11) Uani 1 1 d . . . . .
C14 C 0.8366(4) 0.6717(3) 0.5840(3) 0.0226(10) Uani 1 1 d . . . . .
C15 C 0.7647(4) 0.6190(3) 0.6531(3) 0.0298(11) Uani 1 1 d . . . . .
H15 H 0.7372 0.5453 0.6425 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7332(4) 0.6761(3) 0.7392(3) 0.0302(11) Uani 1 1 d . . . . .
C17 C 0.7708(4) 0.7855(3) 0.7540(3) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.7487 0.8236 0.8113 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8417(4) 0.8390(3) 0.6834(3) 0.0261(10) Uani 1 1 d . . . . .
C19 C 0.8757(4) 0.7814(3) 0.5983(3) 0.0275(11) Uani 1 1 d . . . . .
H19 H 0.9246 0.8167 0.5514 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8906(4) 0.9562(4) 0.7008(3) 0.0302(11) Uani 1 1 d . . . . .
C21 C 0.6407(5) 0.6687(4) 0.8989(3) 0.0459(14) Uani 1 1 d . . . . .
H21A H 0.5837 0.7239 0.8877 0.055 Uiso 1 1 calc R . . . .
H21B H 0.7276 0.7014 0.9370 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5678(5) 0.5837(4) 0.9546(3) 0.0389(13) Uani 1 1 d . . . . .
C23 C 0.6396(5) 0.5084(4) 0.9944(3) 0.0452(14) Uani 1 1 d . . . . .
H23 H 0.7345 0.5140 0.9907 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4274(5) 0.5746(4) 0.9606(3) 0.0424(13) Uani 1 1 d . . . . .
H24 H 0.3778 0.6249 0.9340 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4488(5) 0.7429(4) 0.5614(3) 0.0526(15) Uani 1 1 d . . . . .
H25A H 0.5216 0.8031 0.5740 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.4868 0.6782 0.5704 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.3810 0.7502 0.6079 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.3821(4) 0.7383(4) 0.4557(3) 0.0318(11) Uani 1 1 d . . . . .
C27 C 0.4389(4) 0.7503(3) 0.3665(3) 0.0243(10) Uani 1 1 d . . . . .
C28 C 0.3258(4) 0.7318(3) 0.2910(3) 0.0249(10) Uani 1 1 d . . . . .
C29 C 0.3304(5) 0.7329(4) 0.1796(3) 0.0489(14) Uani 1 1 d . . . . .
H29A H 0.2742 0.6696 0.1455 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.4243 0.7345 0.1642 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.2957 0.7951 0.1577 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.6094(5) 0.5806(3) 0.2705(4) 0.0484(14) Uani 1 1 d . . . . .
H30A H 0.5359 0.5755 0.2169 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.5758 0.5442 0.3256 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.6843 0.5482 0.2464 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.6593(4) 0.6951(3) 0.3055(3) 0.0234(10) Uani 1 1 d . . . . .
C32 C 0.5861(4) 0.7706(3) 0.3496(3) 0.0240(10) Uani 1 1 d . . . . .
C33 C 0.6782(4) 0.8640(3) 0.3690(3) 0.0287(11) Uani 1 1 d . . . . .
C34 C 0.6657(5) 0.9724(4) 0.4153(4) 0.0582(16) Uani 1 1 d . . . . .
H34A H 0.7080 0.9818 0.4838 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.5696 0.9798 0.4144 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.7114 1.0256 0.3776 0.087 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.212(3) . ?
Cd1 O3 2.289(3) 2_765 ?
Cd1 O4 2.552(3) 2_765 ?
Cd1 O6 2.389(3) . ?
Cd1 N1 2.268(3) 1_655 ?
Cd1 N4 2.257(3) . ?
O1 C1 1.231(5) . ?
O2 C1 1.257(5) . ?
O3 Cd1 2.289(3) 2_765 ?
O3 C8 1.247(5) . ?
O4 Cd1 2.552(3) 2_765 ?
O4 C8 1.252(5) . ?
O5 C4 1.382(5) . ?
O5 C9 1.441(5) . ?
O6 C13 1.235(5) . ?
O7 H7 0.852(19) . ?
O7 C13 1.271(5) . ?
O8 C20 1.208(5) . ?
O9 H9 0.8200 . ?
O9 C20 1.322(5) . ?
O10 C16 1.363(5) . ?
O10 C21 1.431(5) . ?
N1 Cd1 2.268(3) 1_455 ?
N1 N2 1.357(4) . ?
N1 C28 1.339(5) . ?
N2 H2 0.8600 . ?
N2 C26 1.334(5) . ?
N3 H3 0.8600 . ?
N3 N4 1.356(4) . ?
N3 C33 1.349(5) . ?
N4 C31 1.339(5) . ?
C1 C2 1.502(6) . ?
C2 C3 1.386(5) . ?
C2 C7 1.387(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.381(5) . ?
C4 C5 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 C7 1.387(5) . ?
C6 C8 1.504(5) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.505(6) . ?
C10 C11 1.371(6) . ?
C10 C12 1.388(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) 2_655 ?
C12 C11 1.376(6) 2_655 ?
C12 H12 0.9300 . ?
C13 C14 1.498(5) . ?
C14 C15 1.372(5) . ?
C14 C19 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.377(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 C19 1.393(5) . ?
C18 C20 1.488(6) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.495(6) . ?
C22 C23 1.378(6) . ?
C22 C24 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) 2_667 ?
C24 C23 1.371(6) 2_667 ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.494(6) . ?
C26 C27 1.373(5) . ?
C27 C28 1.408(5) . ?
C27 C32 1.472(5) . ?
C28 C29 1.495(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.486(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.372(5) . ?
C33 C34 1.487(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O3 78.65(11) . 2_765 ?
O1 Cd1 O4 131.68(10) . 2_765 ?
O1 Cd1 O6 89.53(11) . . ?
O1 Cd1 N1 105.58(13) . 1_655 ?
O1 Cd1 N4 114.80(13) . . ?
O3 Cd1 O4 53.15(10) 2_765 2_765 ?
O3 Cd1 O6 168.00(10) 2_765 . ?
O6 Cd1 O4 138.76(10) . 2_765 ?
N1 Cd1 O3 106.68(12) 1_655 2_765 ?
N1 Cd1 O4 87.22(11) 1_655 2_765 ?
N1 Cd1 O6 78.30(11) 1_655 . ?
N4 Cd1 O3 104.56(12) . 2_765 ?
N4 Cd1 O4 83.99(10) . 2_765 ?
N4 Cd1 O6 78.42(11) . . ?
N4 Cd1 N1 132.69(12) . 1_655 ?
C1 O1 Cd1 152.0(3) . . ?
C8 O3 Cd1 98.7(3) . 2_765 ?
C8 O4 Cd1 86.2(3) . 2_765 ?
C4 O5 C9 116.9(3) . . ?
C13 O6 Cd1 132.3(3) . . ?
C13 O7 H7 119(3) . . ?
C20 O9 H9 109.5 . . ?
C16 O10 C21 118.2(3) . . ?
N2 N1 Cd1 120.7(2) . 1_455 ?
C28 N1 Cd1 135.0(3) . 1_455 ?
C28 N1 N2 104.3(3) . . ?
N1 N2 H2 123.5 . . ?
C26 N2 N1 113.1(3) . . ?
C26 N2 H2 123.5 . . ?
N4 N3 H3 123.9 . . ?
C33 N3 H3 123.9 . . ?
C33 N3 N4 112.3(3) . . ?
N3 N4 Cd1 121.5(2) . . ?
C31 N4 Cd1 131.4(3) . . ?
C31 N4 N3 104.9(3) . . ?
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 C1 119.9(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 O5 115.7(4) . . ?
C5 C4 O5 124.3(4) . . ?
C5 C4 C3 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C8 120.6(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 119.7(4) . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
O3 C8 O4 121.3(4) . . ?
O3 C8 C6 117.9(4) . . ?
O4 C8 C6 120.7(4) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
O5 C9 C10 110.2(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 C12 117.6(4) . . ?
C12 C10 C9 121.8(4) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . 2_655 ?
C12 C11 H11 119.2 2_655 . ?
C10 C12 H12 119.6 . . ?
C11 C12 C10 120.7(4) 2_655 . ?
C11 C12 H12 119.6 2_655 . ?
O6 C13 O7 125.5(4) . . ?
O6 C13 C14 120.3(4) . . ?
O7 C13 C14 114.2(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 C19 120.5(4) . . ?
C19 C14 C13 119.6(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
O10 C16 C15 115.4(4) . . ?
O10 C16 C17 124.3(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 C20 120.8(4) . . ?
C19 C18 C20 119.3(4) . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O8 C20 O9 123.9(4) . . ?
O8 C20 C18 124.2(4) . . ?
O9 C20 C18 112.0(4) . . ?
O10 C21 H21A 110.5 . . ?
O10 C21 H21B 110.5 . . ?
O10 C21 C22 106.1(3) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C23 C22 C21 119.8(5) . . ?
C24 C22 C21 121.0(5) . . ?
C24 C22 C23 119.1(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) 2_667 . ?
C24 C23 H23 119.6 2_667 . ?
C22 C24 H24 119.9 . . ?
C23 C24 C22 120.2(5) 2_667 . ?
C23 C24 H24 119.9 2_667 . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N2 C26 C25 122.4(4) . . ?
N2 C26 C27 106.6(4) . . ?
C27 C26 C25 130.9(4) . . ?
C26 C27 C28 105.3(4) . . ?
C26 C27 C32 128.6(4) . . ?
C28 C27 C32 126.0(4) . . ?
N1 C28 C27 110.7(4) . . ?
N1 C28 C29 122.0(4) . . ?
C27 C28 C29 127.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N4 C31 C30 121.1(4) . . ?
N4 C31 C32 110.5(4) . . ?
C32 C31 C30 128.4(4) . . ?
C31 C32 C27 125.0(4) . . ?
C33 C32 C27 129.1(4) . . ?
C33 C32 C31 105.9(3) . . ?
N3 C33 C32 106.4(4) . . ?
N3 C33 C34 121.0(4) . . ?
C32 C33 C34 132.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
