# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2303135'
loop_
_audit_author_name
_audit_author_address
'huang li'
;northeast normal university
China
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2024-04-30 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         '2(C33 H22 Cd2 N2 O11), 2(C H3 O0.50), 2(H2 O)'
_chemical_formula_sum            'C68 H54 Cd4 N4 O25'
_chemical_formula_weight         1776.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4800(13)
_cell_length_b                   21.078(3)
_cell_length_c                   17.495(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.272(9)
_cell_angle_gamma                90
_cell_volume                     3388.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    18961
_cell_measurement_theta_min      3.345
_cell_measurement_theta_max      66.884

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             1764
_exptl_transmission_factor_min   0.412
_exptl_transmission_factor_max   0.585
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    10.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            18961
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         66.884
_diffrn_reflns_theta_full        66.884
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5925
_reflns_number_gt                5153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+49.6682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00076(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5925
_refine_ls_number_parameters     475
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.011
_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 0.93292(5) 0.48765(2) 0.30989(3) 0.00905(17) Uani 1 1 d . . . . .
Cd2 Cd 0.65085(5) 0.06787(2) 0.64866(3) 0.00855(17) Uani 1 1 d . . . . .
O1 O 0.7691(7) 0.5564(3) 0.3336(4) 0.0287(14) Uani 1 1 d . U . . .
O1W O 0.6481(6) -0.0125(3) 0.5615(4) 0.0272(13) Uani 1 1 d . U . . .
H1WA H 0.6225 0.0018 0.5146 0.041 Uiso 1 1 d R U . . .
H1WB H 0.5879 -0.0406 0.5679 0.041 Uiso 1 1 d R U . . .
O2 O 0.6211(7) 0.5100(3) 0.2317(4) 0.0328(15) Uani 1 1 d . U . . .
O3 O 0.8544(7) 0.4036(3) 0.3642(4) 0.0306(14) Uani 1 1 d . U . . .
O3W O 0.8952(10) 0.6065(4) 0.4883(5) 0.062(2) Uani 1 1 d G U . . .
H3WA H 0.8504 0.5989 0.5238 0.092 Uiso 1 1 d G U . . .
H3WB H 0.9660 0.5808 0.4931 0.092 Uiso 1 1 d G U . . .
O4 O 0.6971(6) 0.3689(3) 0.2553(3) 0.0253(13) Uani 1 1 d . U . . .
O5 O 0.6885(6) 0.1410(3) 0.5644(3) 0.0209(12) Uani 1 1 d . U . . .
O6 O 0.5644(9) 0.0980(4) 0.4529(5) 0.0504(19) Uani 1 1 d . U . . .
O7 O 1.1815(7) 0.4514(3) 0.3446(4) 0.0310(14) Uani 1 1 d . U . . .
O8 O 1.1133(6) 0.5289(3) 0.4092(3) 0.0216(12) Uani 1 1 d . U . . .
O9 O 0.9798(6) 0.5489(3) 0.1989(3) 0.0248(13) Uani 1 1 d . U . . .
O10 O 0.9040(5) 0.4504(2) 0.1820(3) 0.0131(10) Uani 1 1 d . U . . .
O11 O 0.741(2) 0.6979(10) 0.5396(11) 0.082(6) Uani 0.5 1 d D U P . .
H11A H 0.7951 0.6706 0.5290 0.123 Uiso 0.5 1 calc R U P . .
N1 N -0.4170(8) 0.8902(3) 0.3611(4) 0.0247(15) Uani 1 1 d . U . . .
N2 N 0.1629(7) 0.6963(3) 0.3241(4) 0.0152(13) Uani 1 1 d . U . . .
C1 C -0.3726(12) 0.8401(5) 0.4080(6) 0.043(2) Uani 1 1 d . U . . .
H1 H -0.4167 0.8323 0.4490 0.051 Uiso 1 1 calc R U . . .
C2 C -0.2640(11) 0.7995(5) 0.3980(6) 0.037(2) Uani 1 1 d . U . . .
H2 H -0.2385 0.7643 0.4306 0.044 Uiso 1 1 calc R U . . .
C3 C -0.1940(8) 0.8115(4) 0.3397(4) 0.0171(16) Uani 1 1 d . U . . .
C4 C -0.2356(8) 0.8649(4) 0.2929(5) 0.0179(16) Uani 1 1 d . U . . .
H4 H -0.1887 0.8755 0.2538 0.021 Uiso 1 1 calc R U . . .
C5 C -0.3478(9) 0.9017(4) 0.3055(5) 0.0213(17) Uani 1 1 d . U . . .
H5 H -0.3765 0.9367 0.2731 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0676(9) 0.7060(4) 0.3490(5) 0.0237(18) Uani 1 1 d . U . . .
H6 H -0.1456 0.6874 0.3641 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0482(9) 0.6698(4) 0.3449(5) 0.0264(19) Uani 1 1 d . U . . .
H7 H 0.0488 0.6267 0.3564 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1633(9) 0.7586(4) 0.3065(5) 0.0213(17) Uani 1 1 d . U . . .
H8 H 0.2435 0.7762 0.2927 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0464(8) 0.7959(4) 0.3087(4) 0.0167(16) Uani 1 1 d . U . . .
H9 H 0.0463 0.8385 0.2952 0.020 Uiso 1 1 calc R U . . .
C10 C -0.0721(8) 0.7702(4) 0.3311(4) 0.0146(15) Uani 1 1 d . U . . .
C11 C 0.4156(10) 0.6612(5) 0.3742(6) 0.031(2) Uani 1 1 d . U . . .
H11 H 0.4234 0.6864 0.4187 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5337(10) 0.6257(4) 0.3646(5) 0.0269(19) Uani 1 1 d . U . . .
H12 H 0.6216 0.6277 0.4026 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5217(8) 0.5874(3) 0.2991(4) 0.0144(15) Uani 1 1 d . U . . .
C14 C 0.3900(10) 0.5857(4) 0.2421(5) 0.0277(19) Uani 1 1 d . U . . .
H14 H 0.3809 0.5607 0.1973 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2734(10) 0.6209(4) 0.2517(5) 0.0284(19) Uani 1 1 d . U . . .
H15 H 0.1852 0.6190 0.2139 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2870(8) 0.6586(4) 0.3169(4) 0.0166(16) Uani 1 1 d . U . . .
C17 C 0.6460(8) 0.5489(4) 0.2877(4) 0.0147(15) Uani 1 1 d . U . . .
C18 C 0.8144(11) 0.2912(5) 0.4418(6) 0.034(2) Uani 1 1 d . U . . .
H18 H 0.8944 0.3162 0.4650 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7856(10) 0.2370(4) 0.4796(5) 0.030(2) Uani 1 1 d . U . . .
H19 H 0.8479 0.2256 0.5275 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6671(8) 0.1995(4) 0.4481(5) 0.0179(16) Uani 1 1 d . U . . .
C21 C 0.5784(11) 0.2164(5) 0.3759(6) 0.033(2) Uani 1 1 d . U . . .
H21 H 0.4993 0.1910 0.3526 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6060(10) 0.2707(4) 0.3376(5) 0.029(2) Uani 1 1 d . U . . .
H22 H 0.5435 0.2820 0.2897 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7260(9) 0.3088(4) 0.3699(5) 0.0195(16) Uani 1 1 d . U . . .
C24 C 0.7610(8) 0.3649(4) 0.3270(5) 0.0183(16) Uani 1 1 d . U . . .
C25 C 0.6370(8) 0.1419(4) 0.4908(5) 0.0189(16) Uani 1 1 d . U . . .
C26 C 1.5278(9) 0.5400(4) 0.5637(5) 0.0211(17) Uani 1 1 d . U . . .
H26 H 1.5459 0.5672 0.6069 0.025 Uiso 1 1 calc R U . . .
C27 C 1.3889(9) 0.5363(4) 0.5156(5) 0.0216(17) Uani 1 1 d . U . . .
H27 H 1.3150 0.5609 0.5267 0.026 Uiso 1 1 calc R U . . .
C28 C 1.3585(8) 0.4958(4) 0.4507(4) 0.0149(15) Uani 1 1 d . U . . .
C29 C 1.2099(8) 0.4912(3) 0.3986(4) 0.0141(15) Uani 1 1 d . U . . .
C30 C 1.0322(8) 0.5559(4) -0.0339(5) 0.0187(16) Uani 1 1 d . U . . .
H30 H 1.0525 0.5935 -0.0567 0.022 Uiso 1 1 calc R U . . .
C31 C 1.0112(9) 0.5563(4) 0.0422(5) 0.0208(17) Uani 1 1 d . U . . .
H31 H 1.0201 0.5940 0.0704 0.025 Uiso 1 1 calc R U . . .
C32 C 0.9772(8) 0.5007(3) 0.0758(4) 0.0134(15) Uani 1 1 d . U . . .
C33 C 0.9531(8) 0.5007(3) 0.1569(4) 0.0104(14) Uani 1 1 d . U . . .
C34 C 0.806(3) 0.7240(12) 0.6162(13) 0.074(8) Uani 0.5 1 d D U P . .
H34A H 0.8946 0.7008 0.6387 0.089 Uiso 0.5 1 calc R U P . .
H34B H 0.7398 0.7166 0.6498 0.089 Uiso 0.5 1 calc R U P . .
C35 C 0.841(4) 0.7931(12) 0.619(2) 0.087(9) Uani 0.5 1 d D U P . .
H35A H 0.8383 0.8079 0.5667 0.131 Uiso 0.5 1 calc R U P . .
H35B H 0.9367 0.7998 0.6524 0.131 Uiso 0.5 1 calc R U P . .
H35C H 0.7712 0.8161 0.6396 0.131 Uiso 0.5 1 calc R U 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 O3 2.223(6) . ?
Cd1 O1 2.237(6) . ?
Cd1 O8 2.288(5) . ?
Cd1 O10 2.322(5) . ?
Cd1 O7 2.408(6) . ?
Cd1 O9 2.461(6) . ?
Cd1 C29 2.702(7) . ?
Cd1 C33 2.744(7) . ?
Cd2 O5 2.221(5) . ?
Cd2 O4 2.246(6) 4_566 ?
Cd2 O2 2.254(6) 4_566 ?
Cd2 O1W 2.275(6) . ?
Cd2 N1 2.353(7) 3_566 ?
Cd2 O10 2.357(5) 4_566 ?
O1 C17 1.252(10) . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?
O2 C17 1.254(10) . ?
O2 Cd2 2.254(6) 4_565 ?
O3 C24 1.261(10) . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8498 . ?
O4 C24 1.254(10) . ?
O4 Cd2 2.246(6) 4_565 ?
O5 C25 1.260(10) . ?
O6 C25 1.243(11) . ?
O7 C29 1.243(10) . ?
O8 C29 1.261(9) . ?
O9 C33 1.243(9) . ?
O10 C33 1.278(9) . ?
O10 Cd2 2.357(5) 4_565 ?
O11 C34 1.439(10) . ?
O11 H11A 0.8200 . ?
N1 C5 1.322(11) . ?
N1 C1 1.342(13) . ?
N1 Cd2 2.353(7) 3_566 ?
N2 C8 1.349(10) . ?
N2 C7 1.350(11) . ?
N2 C16 1.451(10) . ?
C1 C2 1.383(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(11) . ?
C3 C10 1.484(10) . ?
C4 C5 1.377(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.353(12) . ?
C6 C10 1.388(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.367(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(10) . ?
C9 H9 0.9300 . ?
C11 C16 1.375(12) . ?
C11 C12 1.391(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(11) . ?
C13 C17 1.485(10) . ?
C14 C15 1.374(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(12) . ?
C15 H15 0.9300 . ?
C18 C23 1.379(12) . ?
C18 C19 1.382(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(12) . ?
C20 C25 1.489(11) . ?
C21 C22 1.383(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.482(11) . ?
C26 C27 1.379(11) . ?
C26 C28 1.388(11) 3_866 ?
C26 H26 0.9300 . ?
C27 C28 1.393(11) . ?
C27 H27 0.9300 . ?
C28 C26 1.388(11) 3_866 ?
C28 C29 1.480(10) . ?
C30 C32 1.391(11) 3_765 ?
C30 C31 1.393(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(11) . ?
C31 H31 0.9300 . ?
C32 C30 1.391(11) 3_765 ?
C32 C33 1.491(10) . ?
C34 C35 1.493(19) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O3 Cd1 O1 96.7(2) . . ?
O3 Cd1 O8 104.1(2) . . ?
O1 Cd1 O8 92.1(2) . . ?
O3 Cd1 O10 99.8(2) . . ?
O1 Cd1 O10 118.3(2) . . ?
O8 Cd1 O10 138.49(19) . . ?
O3 Cd1 O7 92.8(2) . . ?
O1 Cd1 O7 147.1(2) . . ?
O8 Cd1 O7 55.1(2) . . ?
O10 Cd1 O7 90.66(19) . . ?
O3 Cd1 O9 154.1(2) . . ?
O1 Cd1 O9 94.3(2) . . ?
O8 Cd1 O9 98.8(2) . . ?
O10 Cd1 O9 54.46(18) . . ?
O7 Cd1 O9 90.5(2) . . ?
O3 Cd1 C29 99.0(2) . . ?
O1 Cd1 C29 119.8(2) . . ?
O8 Cd1 C29 27.7(2) . . ?
O10 Cd1 C29 115.5(2) . . ?
O7 Cd1 C29 27.4(2) . . ?
O9 Cd1 C29 95.7(2) . . ?
O3 Cd1 C33 127.4(2) . . ?
O1 Cd1 C33 109.5(2) . . ?
O8 Cd1 C33 119.0(2) . . ?
O10 Cd1 C33 27.65(19) . . ?
O7 Cd1 C33 88.8(2) . . ?
O9 Cd1 C33 26.9(2) . . ?
C29 Cd1 C33 105.4(2) . . ?
O5 Cd2 O4 96.3(2) . 4_566 ?
O5 Cd2 O2 176.8(2) . 4_566 ?
O4 Cd2 O2 85.8(2) 4_566 4_566 ?
O5 Cd2 O1W 92.8(2) . . ?
O4 Cd2 O1W 165.1(2) 4_566 . ?
O2 Cd2 O1W 84.7(2) 4_566 . ?
O5 Cd2 N1 89.7(2) . 3_566 ?
O4 Cd2 N1 79.9(2) 4_566 3_566 ?
O2 Cd2 N1 93.1(2) 4_566 3_566 ?
O1W Cd2 N1 112.1(2) . 3_566 ?
O5 Cd2 O10 87.57(18) . 4_566 ?
O4 Cd2 O10 85.01(19) 4_566 4_566 ?
O2 Cd2 O10 90.2(2) 4_566 4_566 ?
O1W Cd2 O10 83.52(19) . 4_566 ?
N1 Cd2 O10 164.3(2) 3_566 4_566 ?
C17 O1 Cd1 112.2(5) . . ?
Cd2 O1W H1WA 109.7 . . ?
Cd2 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 109.5 . . ?
C17 O2 Cd2 161.7(6) . 4_565 ?
C24 O3 Cd1 124.2(5) . . ?
H3WA O3W H3WB 109.5 . . ?
C24 O4 Cd2 144.9(5) . 4_565 ?
C25 O5 Cd2 127.1(5) . . ?
C29 O7 Cd1 89.6(5) . . ?
C29 O8 Cd1 94.7(4) . . ?
C33 O9 Cd1 89.3(4) . . ?
C33 O10 Cd1 94.9(4) . . ?
C33 O10 Cd2 119.0(4) . 4_565 ?
Cd1 O10 Cd2 99.51(18) . 4_565 ?
C34 O11 H11A 109.5 . . ?
C5 N1 C1 117.1(8) . . ?
C5 N1 Cd2 120.5(5) . 3_566 ?
C1 N1 Cd2 119.2(6) . 3_566 ?
C8 N2 C7 120.8(7) . . ?
C8 N2 C16 117.7(6) . . ?
C7 N2 C16 121.4(7) . . ?
N1 C1 C2 122.7(10) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.5(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.0(8) . . ?
C2 C3 C10 119.9(7) . . ?
C4 C3 C10 122.0(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 124.0(8) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C10 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C10 C6 H6 119.4 . . ?
N2 C7 C6 120.0(8) . . ?
N2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C9 120.4(7) . . ?
N2 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.1(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C6 C10 C9 117.5(7) . . ?
C6 C10 C3 122.1(7) . . ?
C9 C10 C3 120.3(7) . . ?
C16 C11 C12 119.1(8) . . ?
C16 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.0(8) . . ?
C12 C13 C17 121.6(7) . . ?
C14 C13 C17 119.4(7) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.1(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.0(8) . . ?
C15 C16 N2 118.5(7) . . ?
C11 C16 N2 120.5(7) . . ?
O1 C17 O2 123.4(7) . . ?
O1 C17 C13 119.3(7) . . ?
O2 C17 C13 117.4(7) . . ?
C23 C18 C19 120.7(9) . . ?
C23 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 121.6(9) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.1(8) . . ?
C19 C20 C25 120.5(7) . . ?
C21 C20 C25 121.4(7) . . ?
C20 C21 C22 120.8(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117.9(8) . . ?
C18 C23 C24 120.9(7) . . ?
C22 C23 C24 121.1(7) . . ?
O4 C24 O3 125.2(7) . . ?
O4 C24 C23 116.6(7) . . ?
O3 C24 C23 118.2(7) . . ?
O6 C25 O5 123.9(8) . . ?
O6 C25 C20 119.3(7) . . ?
O5 C25 C20 116.8(7) . . ?
C27 C26 C28 121.8(8) . 3_866 ?
C27 C26 H26 119.1 . . ?
C28 C26 H26 119.1 3_866 . ?
C26 C27 C28 120.4(8) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C26 C28 C27 117.8(7) 3_866 . ?
C26 C28 C29 121.1(7) 3_866 . ?
C27 C28 C29 121.1(7) . . ?
O7 C29 O8 120.6(7) . . ?
O7 C29 C28 120.5(7) . . ?
O8 C29 C28 118.9(7) . . ?
O7 C29 Cd1 63.0(4) . . ?
O8 C29 Cd1 57.6(4) . . ?
C28 C29 Cd1 176.4(5) . . ?
C32 C30 C31 120.2(7) 3_765 . ?
C32 C30 H30 119.9 3_765 . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.3(8) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C30 119.5(7) . 3_765 ?
C31 C32 C33 120.7(7) . . ?
C30 C32 C33 119.8(7) 3_765 . ?
O9 C33 O10 120.8(6) . . ?
O9 C33 C32 120.4(6) . . ?
O10 C33 C32 118.8(6) . . ?
O9 C33 Cd1 63.8(4) . . ?
O10 C33 Cd1 57.5(3) . . ?
C32 C33 Cd1 172.6(5) . . ?
O11 C34 C35 116(2) . . ?
O11 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
O11 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_refine_diff_density_max         1.623
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.198

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2303136'
loop_
_audit_author_name
_audit_author_address
'huang li'
;northeast normal university
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 Cd N2 O7, C3 H7 N O, C6 H5 Cl N2 O4'
_chemical_formula_sum            'C34 H30 Cd Cl N5 O12'
_chemical_formula_weight         848.48
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6920(4)
_cell_length_b                   18.1108(5)
_cell_length_c                   18.0526(7)
_cell_angle_alpha                90
_cell_angle_beta                 131.224(2)
_cell_angle_gamma                90
_cell_volume                     3367.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12763
_cell_measurement_temperature    100.7
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20756
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.337
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      100.7
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6314
_reflns_number_total             7852
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     1180
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.002
_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)+(0.0440P)²+11.1160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{C28, C26B}
{C26, C28B}
3. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 N5B-O9
 1.25 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim O9 \\sim O10 \\sim O11 \\sim N5B \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim N4B \\sim Cl1B \\sim O8B \\sim O9B \\sim O10B
\\sim O11B \\sim N5 \\sim C5 \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim
C35B \\sim N4: within 3.8A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 3.8A
Uanis(O7) = Uanis(O7B)
Uanis(C28) = Uanis(C26B)
Uanis(C26) = Uanis(C28B)
5. Others
 Sof(O8B)=Sof(O9B)=Sof(H9B)=Sof(O10B)=Sof(H10B)=Sof(O11B)=Sof(N5)=Sof(C5)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=Sof(N4)=Sof(Cl1)=1-FVAR(1)
 Sof(O8)=Sof(O9)=Sof(H9A)=Sof(O10)=Sof(H10A)=Sof(O11)=Sof(N5B)=Sof(C30)=
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(N4B)=Sof(Cl1B)=FVAR(1)
 Sof(O7B)=Sof(C26B)=Sof(H26B)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(O7)=Sof(C26)=Sof(H26)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C29(H29), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C26B(H26B), C31(H31), C33(H33), C34(H34), C31B(H31B), C34B(H34B), C35B(H35B)
6.b Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,C34,C35), C5(C31B,C32B,C33B,C34B,C35B)
6.c Tetrahedral OH refined with riding coordinates:
 O9(H9A), O10(H10A), O9B(H9B), O10B(H10B)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
;
_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 0.28099(3) 0.12299(2) 0.60571(2) 0.01688(8) Uani 1 1 d . . . . .
O1 O 0.3402(3) -0.00612(15) -0.2270(2) 0.0305(6) Uani 1 1 d . . . . .
O1W O 0.2687(3) -0.00539(14) 0.5990(2) 0.0303(6) Uani 1 1 d D . . . .
H1WA H 0.291(5) -0.0385(19) 0.582(3) 0.045 Uiso 1 1 d D U . . .
H1WB H 0.287(5) -0.012(2) 0.652(2) 0.045 Uiso 1 1 d D U . . .
O2 O 0.2989(3) 0.11580(14) -0.25818(19) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.4250(3) 0.22564(14) 0.6555(2) 0.0249(6) Uani 1 1 d . . . . .
O4 O 0.5128(3) 0.11657(14) 0.7217(2) 0.0256(6) Uani 1 1 d . . . . .
O5 O 1.1304(3) 0.28064(15) 1.0315(2) 0.0347(7) Uani 1 1 d . . . . .
O6 O 1.0415(3) 0.38836(16) 0.9732(3) 0.0426(8) Uani 1 1 d . . . . .
N1 N 0.2888(3) 0.11114(17) 0.4780(2) 0.0238(7) Uani 1 1 d . . . . .
N2 N 0.3392(3) 0.08502(16) 0.1139(2) 0.0223(6) Uani 1 1 d . . . . .
C1 C 0.2584(5) 0.1681(2) 0.4185(3) 0.0318(9) Uani 1 1 d . . . . .
H1 H 0.229735 0.212658 0.426650 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2664(5) 0.1658(2) 0.3464(3) 0.0310(9) Uani 1 1 d . . . . .
H2 H 0.244649 0.208132 0.306969 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3064(4) 0.1014(2) 0.3315(3) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.3355(4) 0.0417(2) 0.3912(3) 0.0319(9) Uani 1 1 d . . . . .
H4 H 0.362340 -0.003868 0.383405 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3254(4) 0.0488(2) 0.4624(3) 0.0303(9) Uani 1 1 d . . . . .
H29 H 0.345400 0.007126 0.502308 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3184(4) 0.0963(2) 0.2558(3) 0.0227(7) Uani 1 1 d . . . . .
C7 C 0.3915(4) 0.0403(2) 0.2593(3) 0.0270(8) Uani 1 1 d . . . . .
H7 H 0.434661 0.005070 0.311045 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4014(4) 0.0359(2) 0.1888(3) 0.0263(8) Uani 1 1 d . . . . .
H8 H 0.452460 -0.002047 0.192501 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2671(4) 0.1398(2) 0.1078(3) 0.0243(8) Uani 1 1 d . . . . .
H9 H 0.223908 0.173899 0.054680 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2556(4) 0.1466(2) 0.1777(3) 0.0258(8) Uani 1 1 d . . . . .
H10 H 0.205152 0.185427 0.173024 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3442(4) 0.0782(2) 0.0361(3) 0.0238(8) Uani 1 1 d . . . . .
C12 C 0.3583(4) 0.1410(2) 0.0007(3) 0.0254(8) Uani 1 1 d . . . . .
H12 H 0.372712 0.187740 0.030434 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3507(4) 0.1341(2) -0.0798(3) 0.0239(8) Uani 1 1 d . . . . .
H13 H 0.355753 0.176988 -0.107404 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3360(4) 0.0654(2) -0.1204(3) 0.0208(7) Uani 1 1 d . . . . .
C15 C 0.3296(4) 0.0028(2) -0.0793(3) 0.0258(8) Uani 1 1 d . . . . .
H15 H 0.322885 -0.044571 -0.104992 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3329(4) 0.0088(2) -0.0011(3) 0.0263(8) Uani 1 1 d . . . . .
H16 H 0.327418 -0.033982 0.026527 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3247(4) 0.0576(2) -0.2095(3) 0.0218(7) Uani 1 1 d . . . . .
C18 C 0.5217(4) 0.18497(19) 0.7144(3) 0.0191(7) Uani 1 1 d . . . . .
C19 C 0.6547(4) 0.21937(19) 0.7805(3) 0.0190(7) Uani 1 1 d . . . . .
C20 C 0.6695(4) 0.2942(2) 0.7707(3) 0.0218(7) Uani 1 1 d . . . . .
H20 H 0.595450 0.323034 0.721460 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7916(4) 0.3266(2) 0.8326(3) 0.0219(7) Uani 1 1 d . . . . .
H21 H 0.800886 0.377380 0.825156 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9005(4) 0.2850(2) 0.9054(3) 0.0203(7) Uani 1 1 d . . . . .
C23 C 0.8856(4) 0.2101(2) 0.9145(3) 0.0245(8) Uani 1 1 d . . . . .
H23 H 0.959663 0.181227 0.963661 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7644(4) 0.1776(2) 0.8527(3) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.755642 0.126519 0.859433 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0322(4) 0.3197(2) 0.9743(3) 0.0208(7) Uani 1 1 d . . . . .
N3 N 0.6703(5) 0.2750(2) 0.0272(3) 0.0476(11) Uani 1 1 d . . . . .
C27 C 0.6976(9) 0.1970(3) 0.0367(7) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.616099 0.169167 -0.001451 0.134 Uiso 1 1 calc R U . . .
H27B H 0.753798 0.182682 0.106160 0.134 Uiso 1 1 calc R U . . .
H27C H 0.741525 0.186044 0.011719 0.134 Uiso 1 1 calc R U . . .
O7 O 0.6567(5) 0.3848(2) -0.0394(4) 0.0477(12) Uani 0.784(7) 1 d . . P A 1
C26 C 0.6769(6) 0.3188(3) -0.0301(4) 0.0530(14) Uani 0.784(7) 1 d . . P A 1
H26 H 0.698724 0.296490 -0.065114 0.064 Uiso 0.784(7) 1 calc R U P A 1
C28 C 0.6337(7) 0.3053(3) 0.0784(5) 0.0618(16) Uani 0.784(7) 1 d . . P A 1
H28A H 0.565520 0.274696 0.066560 0.093 Uiso 0.784(7) 1 calc R U P A 1
H28B H 0.600990 0.355583 0.054892 0.093 Uiso 0.784(7) 1 calc R U P A 1
H28C H 0.709322 0.306441 0.149150 0.093 Uiso 0.784(7) 1 calc R U P A 1
O7B O 0.6255(19) 0.3717(8) 0.0793(13) 0.0477(12) Uani 0.216(7) 1 d . . P A 2
C26B C 0.6337(7) 0.3053(3) 0.0784(5) 0.0618(16) Uani 0.216(7) 1 d . . P A 2
H26B H 0.616169 0.274313 0.110948 0.074 Uiso 0.216(7) 1 calc R U P A 2
C28B C 0.6769(6) 0.3188(3) -0.0301(4) 0.0530(14) Uani 0.216(7) 1 d . . P A 2
H28D H 0.718554 0.291742 -0.049796 0.080 Uiso 0.216(7) 1 calc R U P A 2
H28E H 0.727869 0.362996 0.007016 0.080 Uiso 0.216(7) 1 calc R U P A 2
H28F H 0.589046 0.333348 -0.088873 0.080 Uiso 0.216(7) 1 calc R U P A 2
O8 O 0.9827(7) 0.4371(3) 0.6325(5) 0.0523(17) Uani 0.582(5) 1 d . U P B 1
O9 O 0.9677(12) 0.5432(7) 0.5735(7) 0.072(3) Uani 0.582(5) 1 d D U P B 1
H9A H 0.989086 0.517929 0.547119 0.107 Uiso 0.582(5) 1 calc R U P B 1
O10 O 1.0252(7) 0.7663(3) 0.7318(5) 0.0553(18) Uani 0.582(5) 1 d . U P B 1
H10A H 1.019947 0.811979 0.736702 0.083 Uiso 0.582(5) 1 calc R U P B 1
O11 O 1.0104(7) 0.7682(4) 0.8445(5) 0.0529(17) Uani 0.582(5) 1 d . U P B 1
N5B N 0.9847(12) 0.5060(6) 0.6396(8) 0.053(2) Uani 0.582(5) 1 d D U P B 1
C30 C 0.9965(6) 0.5417(3) 0.7123(4) 0.0337(17) Uani 0.582(5) 1 d G U P B 1
C31 C 1.0024(6) 0.6184(3) 0.7152(4) 0.0323(16) Uani 0.582(5) 1 d G U P B 1
H31 H 1.002865 0.644639 0.669890 0.039 Uiso 0.582(5) 1 calc R U P B 1
C32 C 1.0077(8) 0.6567(2) 0.7845(5) 0.039(3) Uani 0.582(5) 1 d G U P B 1
C33 C 1.0070(7) 0.6184(3) 0.8509(4) 0.0396(18) Uani 0.582(5) 1 d G U P B 1
H33 H 1.010640 0.644531 0.898243 0.048 Uiso 0.582(5) 1 calc R U P B 1
C34 C 1.0011(6) 0.5417(3) 0.8480(4) 0.034(2) Uani 0.582(5) 1 d G U P B 1
H34 H 1.000677 0.515451 0.893313 0.040 Uiso 0.582(5) 1 calc R U P B 1
C35 C 0.9959(6) 0.5034(2) 0.7787(4) 0.0377(19) Uani 0.582(5) 1 d G U P B 1
N4B N 1.0149(9) 0.7334(5) 0.7856(7) 0.0409(19) Uani 0.582(5) 1 d . U P B 1
Cl1B Cl 0.9872(11) 0.4269(6) 0.7788(8) 0.257(5) Uani 0.582(5) 1 d . U P B 1
O8B O 0.9588(13) 0.4330(5) 0.5519(9) 0.081(4) Uani 0.418(5) 1 d . U P B 2
O9B O 0.9528(14) 0.5518(7) 0.5306(10) 0.061(3) Uani 0.418(5) 1 d . U P B 2
H9B H 0.990733 0.545038 0.508960 0.091 Uiso 0.418(5) 1 calc R U P B 2
O10B O 0.9811(15) 0.7137(8) 0.7417(11) 0.082(5) Uani 0.418(5) 1 d . U P B 2
H10B H 0.989833 0.755574 0.765342 0.123 Uiso 0.418(5) 1 calc R U P B 2
O11B O 0.9980(10) 0.6798(5) 0.8669(8) 0.056(2) Uani 0.418(5) 1 d . U P B 2
N5 N 0.9660(14) 0.4947(7) 0.5778(11) 0.058(3) Uani 0.418(5) 1 d . U P B 2
C5 C 0.9804(12) 0.5093(5) 0.6603(6) 0.064(6) Uani 0.418(5) 1 d G U P B 2
C31B C 0.9865(10) 0.5798(4) 0.6934(7) 0.039(3) Uani 0.418(5) 1 d G U P B 2
H31B H 0.984956 0.621784 0.661040 0.047 Uiso 0.418(5) 1 calc R U P B 2
C32B C 0.9948(9) 0.5891(4) 0.7738(6) 0.040(2) Uani 0.418(5) 1 d G U P B 2
C33B C 0.9970(10) 0.5277(5) 0.8212(6) 0.047(3) Uani 0.418(5) 1 d G U P B 2
C34B C 0.9909(9) 0.4571(4) 0.7881(6) 0.046(3) Uani 0.418(5) 1 d G U P B 2
H34B H 0.992421 0.415187 0.820433 0.055 Uiso 0.418(5) 1 calc R U P B 2
C35B C 0.9826(10) 0.4479(4) 0.7076(6) 0.048(3) Uani 0.418(5) 1 d G U P B 2
H35B H 0.978463 0.399676 0.685020 0.058 Uiso 0.418(5) 1 calc R U P B 2
N4 N 0.9934(15) 0.6633(8) 0.7985(12) 0.055(4) Uani 0.418(5) 1 d . U P B 2
Cl1 Cl 1.0061(11) 0.5352(6) 0.9109(10) 0.208(5) Uani 0.418(5) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.328(3) . ?
Cd1 O2 2.307(2) 1_556 ?
Cd1 O3 2.411(3) . ?
Cd1 O4 2.390(3) . ?
Cd1 O5 2.335(3) 4_465 ?
Cd1 O6 2.485(3) 4_465 ?
Cd1 N1 2.388(3) . ?
Cd1 C18 2.730(4) . ?
O1 C17 1.250(4) . ?
O1W H1WA 0.819(10) . ?
O1W H1WB 0.819(10) . ?
O2 C17 1.264(4) . ?
O3 C18 1.254(4) . ?
O4 C18 1.260(4) . ?
O5 C25 1.243(5) . ?
O6 C25 1.251(4) . ?
N1 C1 1.343(5) . ?
N1 C29 1.337(5) . ?
N2 C8 1.352(5) . ?
N2 C9 1.351(5) . ?
N2 C11 1.456(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 C4 1.388(5) . ?
C3 C6 1.482(5) . ?
C4 H4 0.9500 . ?
C4 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C6 C7 1.395(5) . ?
C6 C10 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(5) . ?
C11 C16 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 C15 1.390(5) . ?
C14 C17 1.517(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C18 C19 1.505(5) . ?
C19 C20 1.399(5) . ?
C19 C24 1.396(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 C23 1.399(5) . ?
C22 C25 1.496(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(5) . ?
C24 H24 0.9500 . ?
N3 C27 1.443(7) . ?
N3 C26 1.353(6) . ?
N3 C28 1.420(6) . ?
N3 C26B 1.420(6) . ?
N3 C28B 1.353(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O7 C26 1.213(6) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O7B C26B 1.210(16) . ?
C26B H26B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
O8 N5B 1.254(12) . ?
O9 H9A 0.8400 . ?
O9 N5B 1.251(9) . ?
O10 H10A 0.8400 . ?
O10 N4B 1.225(11) . ?
O11 N4B 1.271(11) . ?
N5B C30 1.374(14) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 N4B 1.391(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 Cl1B 1.391(11) . ?
O8B N5 1.192(15) . ?
O9B H9B 0.8400 . ?
O9B N5 1.274(19) . ?
O10B H10B 0.8400 . ?
O10B N4 1.30(2) . ?
O11B N4 1.23(2) . ?
N5 C5 1.393(16) . ?
C5 C31B 1.3900 . ?
C5 C35B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B N4 1.420(17) . ?
C33B C34B 1.3900 . ?
C33B Cl1 1.546(14) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B H35B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 O3 143.36(10) . . ?
O1W Cd1 O4 90.32(10) . . ?
O1W Cd1 O5 135.28(11) . 4_465 ?
O1W Cd1 O6 82.14(10) . 4_465 ?
O1W Cd1 N1 84.69(10) . . ?
O1W Cd1 C18 117.35(11) . . ?
O2 Cd1 O1W 87.28(9) 1_556 . ?
O2 Cd1 O3 99.16(9) 1_556 . ?
O2 Cd1 O4 85.19(10) 1_556 . ?
O2 Cd1 O5 95.00(10) 1_556 4_465 ?
O2 Cd1 O6 99.64(11) 1_556 4_465 ?
O2 Cd1 N1 169.36(10) 1_556 . ?
O2 Cd1 C18 91.54(10) 1_556 . ?
O3 Cd1 O6 131.18(9) . 4_465 ?
O3 Cd1 C18 27.34(9) . . ?
O4 Cd1 O3 54.80(9) . . ?
O4 Cd1 O6 170.80(9) . 4_465 ?
O4 Cd1 C18 27.48(9) . . ?
O5 Cd1 O3 80.40(9) 4_465 . ?
O5 Cd1 O4 134.40(9) 4_465 . ?
O5 Cd1 O6 53.39(9) 4_465 4_465 ?
O5 Cd1 N1 95.61(11) 4_465 . ?
O5 Cd1 C18 107.24(10) 4_465 . ?
O6 Cd1 C18 158.14(11) 4_465 . ?
N1 Cd1 O3 83.32(10) . . ?
N1 Cd1 O4 87.89(11) . . ?
N1 Cd1 O6 86.18(12) . 4_465 ?
N1 Cd1 C18 85.98(11) . . ?
Cd1 O1W H1WA 136(3) . . ?
Cd1 O1W H1WB 97(3) . . ?
H1WA O1W H1WB 116(2) . . ?
C17 O2 Cd1 124.9(2) . 1_554 ?
C18 O3 Cd1 90.6(2) . . ?
C18 O4 Cd1 91.4(2) . . ?
C25 O5 Cd1 96.5(2) . 4_666 ?
C25 O6 Cd1 89.2(2) . 4_666 ?
C1 N1 Cd1 121.0(2) . . ?
C29 N1 Cd1 122.7(2) . . ?
C29 N1 C1 116.3(3) . . ?
C8 N2 C11 120.6(3) . . ?
C9 N2 C8 120.8(3) . . ?
C9 N2 C11 118.6(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 C6 122.0(3) . . ?
C4 C3 C6 121.1(3) . . ?
C3 C4 H4 120.2 . . ?
C29 C4 C3 119.6(4) . . ?
C29 C4 H4 120.2 . . ?
N1 C29 C4 123.6(4) . . ?
N1 C29 H29 118.2 . . ?
C4 C29 H29 118.2 . . ?
C7 C6 C3 121.1(3) . . ?
C7 C6 C10 117.7(3) . . ?
C10 C6 C3 121.3(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
N2 C8 C7 120.5(3) . . ?
N2 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 H9 119.7 . . ?
N2 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C12 C11 N2 119.1(3) . . ?
C12 C11 C16 122.0(3) . . ?
C16 C11 N2 118.9(3) . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118.1(3) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 C17 121.4(3) . . ?
C15 C14 C17 119.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.9(3) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O1 C17 O2 127.6(3) . . ?
O1 C17 C14 115.9(3) . . ?
O2 C17 C14 116.5(3) . . ?
O3 C18 Cd1 62.05(19) . . ?
O3 C18 O4 123.0(3) . . ?
O3 C18 C19 118.7(3) . . ?
O4 C18 Cd1 61.08(19) . . ?
O4 C18 C19 118.3(3) . . ?
C19 C18 Cd1 175.9(2) . . ?
C20 C19 C18 120.1(3) . . ?
C24 C19 C18 120.7(3) . . ?
C24 C19 C20 119.2(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 C25 120.8(3) . . ?
C23 C22 C25 120.0(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
O5 C25 O6 120.9(4) . . ?
O5 C25 C22 120.2(3) . . ?
O6 C25 C22 118.9(3) . . ?
C26 N3 C27 121.4(5) . . ?
C26 N3 C28 120.1(4) . . ?
C28 N3 C27 118.5(5) . . ?
C26B N3 C27 118.5(5) . . ?
C28B N3 C27 121.4(5) . . ?
C28B N3 C26B 120.1(4) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C26 H26 118.0 . . ?
O7 C26 N3 124.0(5) . . ?
O7 C26 H26 118.0 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C26B H26B 121.0 . . ?
O7B C26B N3 117.9(9) . . ?
O7B C26B H26B 121.0 . . ?
N3 C28B H28D 109.5 . . ?
N3 C28B H28E 109.5 . . ?
N3 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N5B O9 H9A 109.5 . . ?
N4B O10 H10A 109.5 . . ?
O8 N5B C30 123.3(9) . . ?
O9 N5B O8 117.4(13) . . ?
O9 N5B C30 119.3(11) . . ?
N5B C30 C31 118.3(6) . . ?
N5B C30 C35 121.6(6) . . ?
C31 C30 C35 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 N4B 118.2(5) . . ?
C33 C32 N4B 121.8(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 Cl1B 123.2(6) . . ?
C34 C35 C30 120.0 . . ?
C34 C35 Cl1B 116.8(7) . . ?
O10 N4B O11 121.0(9) . . ?
O10 N4B C32 121.3(8) . . ?
O11 N4B C32 117.7(7) . . ?
N5 O9B H9B 109.5 . . ?
N4 O10B H10B 109.5 . . ?
O8B N5 O9B 124.1(14) . . ?
O8B N5 C5 121.0(14) . . ?
O9B N5 C5 114.8(12) . . ?
C31B C5 N5 124.0(8) . . ?
C31B C5 C35B 120.0 . . ?
C35B C5 N5 115.9(8) . . ?
C5 C31B H31B 120.0 . . ?
C32B C31B C5 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B N4 115.6(9) . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B N4 124.3(9) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B Cl1 121.9(7) . . ?
C34B C33B Cl1 118.1(7) . . ?
C33B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C5 C35B H35B 120.0 . . ?
C34B C35B C5 120.0 . . ?
C34B C35B H35B 120.0 . . ?
O10B N4 C32B 116.1(17) . . ?
O11B N4 O10B 121.0(15) . . ?
O11B N4 C32B 122.8(12) . . ?

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 C17 O1 -2.9(6) 1_554 . . . ?
Cd1 O2 C17 C14 178.2(2) 1_554 . . . ?
Cd1 O3 C18 O4 3.8(4) . . . . ?
Cd1 O3 C18 C19 -175.4(3) . . . . ?
Cd1 O4 C18 O3 -3.8(4) . . . . ?
Cd1 O4 C18 C19 175.3(3) . . . . ?
Cd1 O5 C25 O6 0.3(4) 4_666 . . . ?
Cd1 O5 C25 C22 -179.8(3) 4_666 . . . ?
Cd1 O6 C25 O5 -0.3(4) 4_666 . . . ?
Cd1 O6 C25 C22 179.8(3) 4_666 . . . ?
Cd1 N1 C1 C2 177.1(4) . . . . ?
Cd1 N1 C29 C4 -177.3(3) . . . . ?
O3 C18 C19 C20 -4.6(5) . . . . ?
O3 C18 C19 C24 174.8(3) . . . . ?
O4 C18 C19 C20 176.2(3) . . . . ?
O4 C18 C19 C24 -4.4(5) . . . . ?
N1 C1 C2 C3 0.8(7) . . . . ?
N2 C9 C10 C6 -0.4(6) . . . . ?
N2 C11 C12 C13 -174.1(4) . . . . ?
N2 C11 C16 C15 176.1(4) . . . . ?
C1 N1 C29 C4 1.5(7) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C1 C2 C3 C6 -179.1(4) . . . . ?
C2 C3 C4 C29 -0.8(6) . . . . ?
C2 C3 C6 C7 161.8(4) . . . . ?
C2 C3 C6 C10 -19.0(6) . . . . ?
C3 C4 C29 N1 -0.3(7) . . . . ?
C3 C6 C7 C8 179.7(4) . . . . ?
C3 C6 C10 C9 -179.1(4) . . . . ?
C4 C3 C6 C7 -17.8(6) . . . . ?
C4 C3 C6 C10 161.3(4) . . . . ?
C29 N1 C1 C2 -1.8(7) . . . . ?
C6 C3 C4 C29 178.9(4) . . . . ?
C6 C7 C8 N2 -0.9(6) . . . . ?
C7 C6 C10 C9 0.1(6) . . . . ?
C8 N2 C9 C10 0.0(6) . . . . ?
C8 N2 C11 C12 -139.3(4) . . . . ?
C8 N2 C11 C16 41.6(5) . . . . ?
C9 N2 C8 C7 0.6(6) . . . . ?
C9 N2 C11 C12 43.2(5) . . . . ?
C9 N2 C11 C16 -136.0(4) . . . . ?
C10 C6 C7 C8 0.5(6) . . . . ?
C11 N2 C8 C7 -176.9(4) . . . . ?
C11 N2 C9 C10 177.5(4) . . . . ?
C11 C12 C13 C14 -3.2(6) . . . . ?
C12 C11 C16 C15 -3.0(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C12 C13 C14 C17 178.6(4) . . . . ?
C13 C14 C15 C16 2.4(6) . . . . ?
C13 C14 C17 O1 165.0(4) . . . . ?
C13 C14 C17 O2 -16.0(5) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C15 C14 C17 O1 -16.0(5) . . . . ?
C15 C14 C17 O2 163.0(4) . . . . ?
C16 C11 C12 C13 5.0(6) . . . . ?
C17 C14 C15 C16 -176.6(4) . . . . ?
C18 C19 C20 C21 178.9(3) . . . . ?
C18 C19 C24 C23 -178.5(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C25 -178.3(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C21 C22 C25 O5 -171.8(3) . . . . ?
C21 C22 C25 O6 8.1(5) . . . . ?
C22 C23 C24 C19 -0.4(6) . . . . ?
C23 C22 C25 O5 9.0(5) . . . . ?
C23 C22 C25 O6 -171.1(4) . . . . ?
C24 C19 C20 C21 -0.5(5) . . . . ?
C25 C22 C23 C24 178.7(3) . . . . ?
C27 N3 C26 O7 -178.9(7) . . . . ?
C27 N3 C26B O7B 171.7(12) . . . . ?
C28 N3 C26 O7 2.2(10) . . . . ?
C28B N3 C26B O7B -9.4(14) . . . . ?
O8 N5B C30 C31 177.6(9) . . . . ?
O8 N5B C30 C35 -5.7(15) . . . . ?
O9 N5B C30 C31 -6.5(15) . . . . ?
O9 N5B C30 C35 170.2(10) . . . . ?
N5B C30 C31 C32 176.7(8) . . . . ?
N5B C30 C35 C34 -176.6(8) . . . . ?
N5B C30 C35 Cl1B 1.9(10) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 N4B 179.4(8) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C30 C35 Cl1B 178.5(8) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 N4B O10 -4.9(12) . . . . ?
C31 C32 N4B O11 175.2(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C32 N4B O10 174.5(7) . . . . ?
C33 C32 N4B O11 -5.5(11) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C33 C34 C35 Cl1B -178.6(8) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
N4B C32 C33 C34 -179.3(8) . . . . ?
O8B N5 C5 C31B -178.5(12) . . . . ?
O8B N5 C5 C35B -1.4(19) . . . . ?
O9B N5 C5 C31B -3.0(18) . . . . ?
O9B N5 C5 C35B 174.1(11) . . . . ?
N5 C5 C31B C32B 177.0(13) . . . . ?
N5 C5 C35B C34B -177.2(12) . . . . ?
C5 C31B C32B C33B 0.0 . . . . ?
C5 C31B C32B N4 -176.7(10) . . . . ?
C31B C5 C35B C34B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C31B C32B C33B Cl1 -180.0(11) . . . . ?
C31B C32B N4 O10B 1.8(18) . . . . ?
C31B C32B N4 O11B 178.8(12) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C32B N4 O10B -174.8(11) . . . . ?
C33B C32B N4 O11B 2.2(19) . . . . ?
C33B C34B C35B C5 0.0 . . . . ?
C35B C5 C31B C32B 0.0 . . . . ?
N4 C32B C33B C34B 176.4(11) . . . . ?
N4 C32B C33B Cl1 -3.5(12) . . . . ?
Cl1 C33B C34B C35B 180.0(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
