# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2064436'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 Cd Cl N2 O2'
_chemical_formula_sum            'C28 H21 Cd Cl N2 O2'
_chemical_formula_weight         565.32
_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'
Cl Cl 0.1484 0.1585 '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                   9.2718(13)
_cell_length_b                   9.9377(13)
_cell_length_c                   13.4848(19)
_cell_angle_alpha                92.121(3)
_cell_angle_beta                 98.182(4)
_cell_angle_gamma                98.858(3)
_cell_volume                     1213.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3652
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.033
_cell_measurement_theta_min      2.645
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8919
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_temperature      300.77
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3621
_reflns_number_total             4715
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.026
_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)+(0.0257P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C17(H17), C24(H24), C25(H25), C13(H13), C18(H18),
 C27(H27), C9(H9), C5(H5), C8(H8), C28(H28), C16(H16), C14(H14), C15(H15),
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.37564(3) 0.61734(3) 0.50142(2) 0.02938(10) Uani 1 1 d . . . . .
Cl1 Cl 0.34669(11) 0.37436(9) 0.42403(7) 0.0353(2) Uani 1 1 d . . . . .
O1 O 0.3486(3) 0.8350(2) 0.5595(2) 0.0377(7) Uani 1 1 d . . . . .
O2 O 0.1613(3) 0.7141(3) 0.4597(2) 0.0509(8) Uani 1 1 d . . . . .
N2 N 0.4462(4) 0.7169(3) 0.3560(2) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.2785(3) 0.5517(3) 0.6487(2) 0.0337(8) Uani 1 1 d . . . . .
C23 C 0.3616(4) 0.9351(3) 0.0203(3) 0.0314(9) Uani 1 1 d . . . . .
C21 C 0.4849(5) 0.8521(4) 0.3586(3) 0.0416(11) Uani 1 1 d . . . . .
H21 H 0.502164 0.900413 0.420638 0.050 Uiso 1 1 calc R . . . .
C26 C 0.6283(4) 0.9937(3) 0.0707(3) 0.0308(9) Uani 1 1 d . . . . .
C20 C 0.5007(5) 0.9237(4) 0.2747(3) 0.0387(10) Uani 1 1 d . . . . .
H20 H 0.527440 1.018044 0.280523 0.046 Uiso 1 1 calc R . . . .
C12 C -0.0648(4) 0.5635(4) 0.9160(3) 0.0323(9) Uani 1 1 d . . . . .
C22 C 0.4888(4) 0.9296(3) 0.0883(3) 0.0309(9) Uani 1 1 d . . . . .
C19 C 0.4765(4) 0.8545(3) 0.1811(3) 0.0327(9) Uani 1 1 d . . . . .
C10 C 0.0629(4) 0.5055(4) 0.9096(3) 0.0338(9) Uani 1 1 d . . . . .
C17 C 0.4264(4) 0.6502(4) 0.2662(3) 0.0368(10) Uani 1 1 d . . . . .
H17 H 0.401751 0.555670 0.262740 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2169(5) 0.8765(4) 0.0372(3) 0.0396(10) Uani 1 1 d . . . . .
H24 H 0.206600 0.831208 0.095573 0.048 Uiso 1 1 calc R . . . .
C1 C 0.2210(5) 0.8214(4) 0.5124(3) 0.0393(10) Uani 1 1 d . . . . .
C11 C 0.1283(4) 0.4423(4) 0.9922(3) 0.0322(9) Uani 1 1 d . . . . .
C25 C 0.0951(5) 0.8847(4) -0.0282(3) 0.0430(11) Uani 1 1 d . . . . .
H25 H 0.002930 0.844798 -0.014898 0.052 Uiso 1 1 calc R . . . .
C13 C -0.1328(5) 0.6320(4) 0.8357(3) 0.0413(10) Uani 1 1 d . . . . .
H13 H -0.093845 0.635592 0.775801 0.050 Uiso 1 1 calc R . . . .
C7 C 0.1355(4) 0.5197(4) 0.8183(3) 0.0348(9) Uani 1 1 d . . . . .
C18 C 0.4404(5) 0.7137(3) 0.1785(3) 0.0381(10) Uani 1 1 d . . . . .
H18 H 0.425732 0.662508 0.117715 0.046 Uiso 1 1 calc R . . . .
C2 C 0.1324(5) 0.9371(4) 0.5183(4) 0.0512(12) Uani 1 1 d . . . . .
H2 H 0.198232 1.014303 0.556212 0.061 Uiso 1 1 calc R . . . .
C27 C 0.7598(5) 0.9872(4) 0.1372(3) 0.0440(11) Uani 1 1 d . . . . .
H27 H 0.754267 0.941539 0.195859 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3268(5) 0.6281(4) 0.7337(3) 0.0428(11) Uani 1 1 d . . . . .
H9 H 0.410668 0.693561 0.735985 0.051 Uiso 1 1 calc R . . . .
C5 C 0.1568(5) 0.4599(4) 0.6484(3) 0.0483(12) Uani 1 1 d . . . . .
H5 H 0.119755 0.405886 0.589802 0.058 Uiso 1 1 calc R . . . .
C8 C 0.2603(4) 0.6160(4) 0.8175(3) 0.0410(10) Uani 1 1 d . . . . .
H8 H 0.299042 0.672732 0.874494 0.049 Uiso 1 1 calc R . . . .
C28 C 0.8931(5) 1.0462(4) 0.1170(3) 0.0482(11) Uani 1 1 d . . . . .
H28 H 0.977661 1.041178 0.162004 0.058 Uiso 1 1 calc R . . . .
C16 C -0.2548(5) 0.6229(4) 1.0128(3) 0.0439(11) Uani 1 1 d . . . . .
H16 H -0.297409 0.620822 1.071198 0.053 Uiso 1 1 calc R . . . .
C14 C -0.2524(5) 0.6922(4) 0.8437(3) 0.0468(11) Uani 1 1 d . . . . .
H14 H -0.294178 0.736408 0.789957 0.056 Uiso 1 1 calc R . . . .
C15 C -0.3134(5) 0.6876(4) 0.9335(3) 0.0483(11) Uani 1 1 d . . . . .
H15 H -0.395222 0.729676 0.938734 0.058 Uiso 1 1 calc R . . . .
C6 C 0.0832(5) 0.4407(4) 0.7298(3) 0.0493(12) Uani 1 1 d . . . . .
H6 H -0.001012 0.375229 0.725411 0.059 Uiso 1 1 calc R . . . .
C3 C 0.0070(6) 0.8995(5) 0.5747(4) 0.0766(17) Uani 1 1 d . . . . .
H3A H 0.044795 0.875524 0.641433 0.092 Uiso 1 1 calc R . . . .
H3B H -0.057522 0.819909 0.540900 0.092 Uiso 1 1 calc R . . . .
C4 C 0.0821(6) 0.9840(5) 0.4166(4) 0.0764(17) Uani 1 1 d . . . . .
H4A H 0.021470 0.908291 0.375326 0.092 Uiso 1 1 calc R . . . .
H4B H 0.167220 1.014866 0.384249 0.092 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6149(11) 2_666 ?
Cd1 Cl1 2.5546(10) . ?
Cd1 O1 2.335(2) . ?
Cd1 O2 2.345(3) . ?
Cd1 N2 2.359(3) . ?
Cd1 N1 2.367(3) . ?
Cd1 C1 2.669(4) . ?
O1 C1 1.246(4) . ?
O2 C1 1.265(4) . ?
N2 C21 1.334(4) . ?
N2 C17 1.333(4) . ?
N1 C9 1.333(4) . ?
N1 C5 1.337(5) . ?
C23 C26 1.446(5) 2_675 ?
C23 C22 1.397(5) . ?
C23 C24 1.431(5) . ?
C21 C20 1.372(5) . ?
C26 C22 1.407(5) . ?
C26 C27 1.419(5) . ?
C20 C19 1.386(5) . ?
C12 C10 1.406(5) . ?
C12 C11 1.444(5) 2_567 ?
C12 C13 1.425(5) . ?
C22 C19 1.490(5) . ?
C19 C18 1.386(4) . ?
C10 C11 1.407(5) . ?
C10 C7 1.485(5) . ?
C17 C18 1.374(5) . ?
C24 C25 1.345(5) . ?
C1 C2 1.518(5) . ?
C11 C16 1.433(5) 2_567 ?
C25 C28 1.411(5) 2_675 ?
C13 C14 1.353(6) . ?
C7 C8 1.385(5) . ?
C7 C6 1.388(5) . ?
C2 C3 1.486(6) . ?
C2 C4 1.499(6) . ?
C27 C28 1.352(5) . ?
C9 C8 1.362(5) . ?
C5 C6 1.376(5) . ?
C16 C15 1.358(5) . ?
C14 C15 1.407(6) . ?
C3 C4 1.533(6) 2_576 ?

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
Cl1 Cd1 Cl1 93.99(3) . 2_666 ?
Cl1 Cd1 C1 125.84(10) 2_666 . ?
Cl1 Cd1 C1 140.10(10) . . ?
O1 Cd1 Cl1 167.81(7) . . ?
O1 Cd1 Cl1 98.17(7) . 2_666 ?
O1 Cd1 O2 56.10(9) . . ?
O1 Cd1 N2 87.45(10) . . ?
O1 Cd1 N1 82.97(10) . . ?
O1 Cd1 C1 27.82(10) . . ?
O2 Cd1 Cl1 111.84(7) . . ?
O2 Cd1 Cl1 153.80(7) . 2_666 ?
O2 Cd1 N2 84.31(11) . . ?
O2 Cd1 N1 86.03(11) . . ?
O2 Cd1 C1 28.28(10) . . ?
N2 Cd1 Cl1 90.12(8) . 2_666 ?
N2 Cd1 Cl1 93.31(7) . . ?
N2 Cd1 N1 169.10(11) . . ?
N2 Cd1 C1 85.26(12) . . ?
N1 Cd1 Cl1 96.36(8) . 2_666 ?
N1 Cd1 Cl1 94.97(8) . . ?
N1 Cd1 C1 83.83(12) . . ?
Cd1 Cl1 Cd1 86.01(3) . 2_666 ?
C1 O1 Cd1 91.2(2) . . ?
C1 O2 Cd1 90.2(2) . . ?
C21 N2 Cd1 118.4(2) . . ?
C17 N2 Cd1 123.9(2) . . ?
C17 N2 C21 116.7(3) . . ?
C9 N1 Cd1 118.8(2) . . ?
C9 N1 C5 116.1(3) . . ?
C5 N1 Cd1 123.5(3) . . ?
C22 C23 C26 120.1(3) . 2_675 ?
C22 C23 C24 123.1(3) . . ?
C24 C23 C26 116.8(4) . 2_675 ?
N2 C21 C20 123.5(3) . . ?
C22 C26 C23 118.7(3) . 2_675 ?
C22 C26 C27 122.4(3) . . ?
C27 C26 C23 118.8(3) . 2_675 ?
C21 C20 C19 119.7(3) . . ?
C10 C12 C11 119.6(3) . 2_567 ?
C10 C12 C13 122.3(4) . . ?
C13 C12 C11 118.0(4) . 2_567 ?
C23 C22 C26 121.2(3) . . ?
C23 C22 C19 119.4(3) . . ?
C26 C22 C19 119.4(3) . . ?
C20 C19 C22 121.0(3) . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 C22 122.1(3) . . ?
C12 C10 C11 120.1(3) . . ?
C12 C10 C7 120.1(3) . . ?
C11 C10 C7 119.7(4) . . ?
N2 C17 C18 123.5(3) . . ?
C25 C24 C23 122.3(4) . . ?
O1 C1 Cd1 61.0(2) . . ?
O1 C1 O2 122.5(4) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 Cd1 61.5(2) . . ?
O2 C1 C2 118.2(4) . . ?
C2 C1 Cd1 179.7(4) . . ?
C10 C11 C12 120.3(3) . 2_567 ?
C10 C11 C16 121.8(4) . 2_567 ?
C16 C11 C12 117.9(4) 2_567 2_567 ?
C24 C25 C28 120.2(4) . 2_675 ?
C14 C13 C12 122.1(4) . . ?
C8 C7 C10 120.7(3) . . ?
C8 C7 C6 116.2(4) . . ?
C6 C7 C10 123.0(3) . . ?
C17 C18 C19 119.6(3) . . ?
C3 C2 C1 111.1(4) . . ?
C3 C2 C4 111.8(4) . . ?
C4 C2 C1 112.0(4) . . ?
C28 C27 C26 121.3(4) . . ?
N1 C9 C8 123.8(4) . . ?
N1 C5 C6 123.8(4) . . ?
C9 C8 C7 120.5(3) . . ?
C27 C28 C25 120.6(4) . 2_675 ?
C15 C16 C11 121.1(4) . 2_567 ?
C13 C14 C15 119.9(4) . . ?
C16 C15 C14 121.0(4) . . ?
C5 C6 C7 119.6(4) . . ?
C2 C3 C4 112.0(4) . 2_576 ?
C2 C4 C3 110.6(4) . 2_576 ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2064438'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cd N2 O5, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H42 Cd N4 O7'
_chemical_formula_weight         779.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2095(4)
_cell_length_b                   6.0527(2)
_cell_length_c                   19.0567(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.1750(10)
_cell_angle_gamma                90
_cell_volume                     1714.87(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5365
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3098
_reflns_number_total             3369
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+0.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0587
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H4A(0.5) H4B(0.5)
3.a Rotating group:
 O4(H4A,H4B)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4C,H4D)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C8(H8), C9(H9), C16(H16), C13(H13), C17(H17), C14(H14),
 C15(H15)
3.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_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 1.000000 0.46601(3) 0.750000 0.01746(7) Uani 1 2 d S T P . .
O4 O 1.000000 0.8382(3) 0.750000 0.0347(6) Uani 1 2 d S T P . .
H4A H 0.950595 0.888198 0.759970 0.052 Uiso 0.5 1 d GR . . . .
H4B H 0.998696 0.888208 0.707130 0.052 Uiso 0.5 1 d GR . . . .
O2 O 1.01833(11) 0.5073(2) 0.62457(8) 0.0269(4) Uani 1 1 d . . . . .
O1 O 1.03637(13) 0.1842(3) 0.67656(8) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.84836(12) 0.4830(3) 0.68542(10) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.70348(12) 0.6047(3) 0.81811(11) 0.0304(5) Uani 1 1 d . . . . .
O3 O 0.68842(15) 0.9279(3) 0.75669(11) 0.0578(6) Uani 1 1 d . . . . .
C2 C 1.02248(15) 0.1926(3) 0.54887(11) 0.0219(5) Uani 1 1 d . . . . .
H2 H 1.039561 0.300826 0.515887 0.026 Uiso 1 1 calc R . . . .
C1 C 1.02707(15) 0.3033(4) 0.62115(12) 0.0235(5) Uani 1 1 d . . . . .
C6 C 0.70308(15) 0.3245(4) 0.64316(12) 0.0265(5) Uani 1 1 d . . . . .
H6 H 0.663119 0.210457 0.646306 0.032 Uiso 1 1 calc R . . . .
C5 C 0.78799(14) 0.3256(4) 0.68717(12) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.803597 0.210289 0.719650 0.031 Uiso 1 1 calc R . . . .
C12 C 0.52335(14) 0.6592(4) 0.55540(12) 0.0226(5) Uani 1 1 d . . . . .
C3 C 1.08452(15) -0.0071(3) 0.55310(12) 0.0254(5) Uani 1 1 d . . . . .
H3A H 1.070619 -0.111271 0.587892 0.031 Uiso 1 1 calc R . . . .
H3B H 1.146367 0.040292 0.569547 0.031 Uiso 1 1 calc R . . . .
C4 C 1.07478(15) -0.1220(4) 0.48054(12) 0.0266(5) Uani 1 1 d . . . . .
H4C H 1.113487 -0.250916 0.485780 0.032 Uiso 1 1 calc R . . . .
H4D H 1.093823 -0.022272 0.446762 0.032 Uiso 1 1 calc R . . . .
C7 C 0.67796(14) 0.4951(4) 0.59421(12) 0.0235(5) Uani 1 1 d . . . . .
C8 C 0.74100(15) 0.6588(4) 0.59238(13) 0.0305(6) Uani 1 1 d . . . . .
H8 H 0.727386 0.776163 0.560414 0.037 Uiso 1 1 calc R . . . .
C11 C 0.56463(14) 0.3410(4) 0.49069(12) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.82411(15) 0.6468(4) 0.63825(13) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.865482 0.758560 0.636283 0.037 Uiso 1 1 calc R . . . .
C10 C 0.58667(14) 0.4991(3) 0.54547(11) 0.0234(5) Uani 1 1 d . . . . .
C16 C 0.37187(15) 0.8196(4) 0.52296(12) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.314091 0.820389 0.494534 0.034 Uiso 1 1 calc R . . . .
C13 C 0.54305(15) 0.8203(4) 0.61092(12) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.599819 0.822354 0.640959 0.033 Uiso 1 1 calc R . . . .
C17 C 0.73286(18) 0.7934(4) 0.79616(13) 0.0383(6) Uani 1 1 d . . . . .
H17 H 0.793477 0.825750 0.812642 0.046 Uiso 1 1 calc R . . . .
C14 C 0.48094(16) 0.9705(4) 0.62092(13) 0.0329(6) Uani 1 1 d . . . . .
H14 H 0.495546 1.074588 0.657418 0.039 Uiso 1 1 calc R . . . .
C15 C 0.39392(16) 0.9702(4) 0.57619(13) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.351678 1.074161 0.583437 0.041 Uiso 1 1 calc R . . . .
C19 C 0.76005(18) 0.4637(5) 0.86985(16) 0.0481(7) Uani 1 1 d . . . . .
H19A H 0.819054 0.527300 0.883174 0.072 Uiso 1 1 calc GR . . . .
H19B H 0.764091 0.320511 0.849127 0.072 Uiso 1 1 calc GR . . . .
H19C H 0.734654 0.449686 0.911675 0.072 Uiso 1 1 calc GR . . . .
C18 C 0.61149(16) 0.5332(5) 0.79353(15) 0.0416(6) Uani 1 1 d . . . . .
H18A H 0.579343 0.640703 0.760856 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.583396 0.517895 0.833897 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.610604 0.393573 0.769502 0.062 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 O4 2.253(2) . ?
Cd1 O2 2.4769(15) 2_756 ?
Cd1 O2 2.4769(15) . ?
Cd1 O1 2.3453(16) . ?
Cd1 O1 2.3453(16) 2_756 ?
Cd1 N1 2.3764(17) . ?
Cd1 N1 2.3764(17) 2_756 ?
Cd1 C1 2.756(2) 2_756 ?
Cd1 C1 2.756(2) . ?
O2 C1 1.245(3) . ?
O1 C1 1.262(3) . ?
N1 C5 1.328(3) . ?
N1 C9 1.337(3) . ?
N2 C17 1.326(3) . ?
N2 C19 1.443(3) . ?
N2 C18 1.445(3) . ?
O3 C17 1.213(3) . ?
C2 C1 1.520(3) . ?
C2 C3 1.525(3) . ?
C2 C4 1.528(3) 3_756 ?
C6 C5 1.384(3) . ?
C6 C7 1.390(3) . ?
C12 C11 1.437(3) 3_666 ?
C12 C10 1.407(3) . ?
C12 C13 1.424(3) . ?
C3 C4 1.527(3) . ?
C7 C8 1.385(3) . ?
C7 C10 1.499(3) . ?
C8 C9 1.379(3) . ?
C11 C10 1.404(3) . ?
C11 C16 1.432(3) 3_666 ?
C16 C15 1.352(3) . ?
C13 C14 1.353(3) . ?
C14 C15 1.415(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O2 84.20(3) . . ?
O4 Cd1 O2 84.20(3) . 2_756 ?
O4 Cd1 O1 136.66(4) . . ?
O4 Cd1 O1 136.66(4) . 2_756 ?
O4 Cd1 N1 87.53(4) . 2_756 ?
O4 Cd1 N1 87.53(4) . . ?
O4 Cd1 C1 110.94(5) . 2_756 ?
O4 Cd1 C1 110.94(5) . . ?
O2 Cd1 O2 168.41(6) . 2_756 ?
O2 Cd1 C1 164.64(6) 2_756 . ?
O2 Cd1 C1 164.64(6) . 2_756 ?
O2 Cd1 C1 26.86(5) . . ?
O2 Cd1 C1 26.86(5) 2_756 2_756 ?
O1 Cd1 O2 53.76(5) . . ?
O1 Cd1 O2 137.57(5) 2_756 . ?
O1 Cd1 O2 53.76(5) 2_756 2_756 ?
O1 Cd1 O2 137.57(5) . 2_756 ?
O1 Cd1 O1 86.69(8) . 2_756 ?
O1 Cd1 N1 92.73(6) . . ?
O1 Cd1 N1 92.73(6) 2_756 2_756 ?
O1 Cd1 N1 90.87(6) 2_756 . ?
O1 Cd1 N1 90.87(6) . 2_756 ?
O1 Cd1 C1 111.73(6) 2_756 . ?
O1 Cd1 C1 27.13(6) 2_756 2_756 ?
O1 Cd1 C1 111.73(6) . 2_756 ?
O1 Cd1 C1 27.13(6) . . ?
N1 Cd1 O2 101.60(6) . 2_756 ?
N1 Cd1 O2 77.89(6) . . ?
N1 Cd1 O2 101.60(6) 2_756 . ?
N1 Cd1 O2 77.89(6) 2_756 2_756 ?
N1 Cd1 N1 175.05(9) 2_756 . ?
N1 Cd1 C1 82.24(6) 2_756 2_756 ?
N1 Cd1 C1 99.55(6) 2_756 . ?
N1 Cd1 C1 99.55(6) . 2_756 ?
N1 Cd1 C1 82.24(6) . . ?
C1 Cd1 C1 138.12(9) . 2_756 ?
C1 O2 Cd1 89.16(13) . . ?
C1 O1 Cd1 94.88(13) . . ?
C5 N1 Cd1 123.82(14) . . ?
C5 N1 C9 117.03(19) . . ?
C9 N1 Cd1 118.70(14) . . ?
C17 N2 C19 122.2(2) . . ?
C17 N2 C18 121.6(2) . . ?
C19 N2 C18 116.2(2) . . ?
C1 C2 C3 113.06(18) . . ?
C1 C2 C4 108.15(18) . 3_756 ?
C3 C2 C4 109.75(17) . 3_756 ?
O2 C1 Cd1 63.98(12) . . ?
O2 C1 O1 121.1(2) . . ?
O2 C1 C2 119.97(19) . . ?
O1 C1 Cd1 57.99(11) . . ?
O1 C1 C2 118.84(19) . . ?
C2 C1 Cd1 167.95(15) . . ?
C5 C6 C7 119.5(2) . . ?
N1 C5 C6 123.4(2) . . ?
C10 C12 C11 119.5(2) . 3_666 ?
C10 C12 C13 121.9(2) . . ?
C13 C12 C11 118.5(2) . 3_666 ?
C2 C3 C4 111.85(18) . . ?
C3 C4 C2 111.17(18) . 3_756 ?
C6 C7 C10 121.03(19) . . ?
C8 C7 C6 117.1(2) . . ?
C8 C7 C10 121.91(19) . . ?
C9 C8 C7 119.6(2) . . ?
C10 C11 C12 120.0(2) . 3_666 ?
C10 C11 C16 122.2(2) . 3_666 ?
C16 C11 C12 117.7(2) 3_666 3_666 ?
N1 C9 C8 123.5(2) . . ?
C12 C10 C7 119.9(2) . . ?
C11 C10 C12 120.4(2) . . ?
C11 C10 C7 119.64(19) . . ?
C15 C16 C11 121.6(2) . 3_666 ?
C14 C13 C12 121.4(2) . . ?
O3 C17 N2 126.4(3) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 120.3(2) . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2064437'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-02-22 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H42 Cd N4 O4, 0.2(H4 O2), H0.80 O0.40, 2.2(H2 O)'
_chemical_formula_sum            'C56 H48 Cd N4 O7'
_chemical_formula_weight         1001.38

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   58.626(2)
_cell_length_b                   20.813(4)
_cell_length_c                   8.986(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.397(5)
_cell_angle_gamma                90
_cell_volume                     10962(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3752
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      25.12

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83646
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_h_max       77
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         28.206
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13272
_reflns_number_gt                8875
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13272
_refine_ls_number_parameters     654
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_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
C1 C 0.79941(4) 0.40322(12) -0.0058(3) 0.0422(6) Uani 1 1 d . . . . .
H1 H 0.792442 0.376885 0.064861 0.051 Uiso 1 1 calc R U . . .
C2 C 0.82093(4) 0.38753(13) -0.0566(3) 0.0425(6) Uani 1 1 d . . . . .
H2 H 0.828459 0.350568 -0.020686 0.051 Uiso 1 1 calc R U . . .
C3 C 0.83129(4) 0.42674(13) -0.1607(3) 0.0439(6) Uani 1 1 d . . . . .
C4 C 0.81996(5) 0.48195(13) -0.2130(3) 0.0436(6) Uani 1 1 d . . . . .
H4 H 0.826916 0.508793 -0.282722 0.052 Uiso 1 1 calc R U . . .
C5 C 0.79872(4) 0.49670(13) -0.1623(3) 0.0422(6) Uani 1 1 d . . . . .
H5 H 0.791177 0.533721 -0.197716 0.051 Uiso 1 1 calc R U . . .
C6 C 0.94539(5) 0.24538(12) -0.3701(3) 0.0452(7) Uani 1 1 d . . . . .
H6 H 0.950674 0.205214 -0.336066 0.054 Uiso 1 1 calc R U . . .
C7 C 0.92430(5) 0.26795(13) -0.3257(3) 0.0479(7) Uani 1 1 d . . . . .
H7 H 0.915427 0.243251 -0.261446 0.057 Uiso 1 1 calc R U . . .
C8 C 0.91633(4) 0.32748(12) -0.3769(3) 0.0434(7) Uani 1 1 d . . . . .
C9 C 0.92948(4) 0.36379(13) -0.4716(3) 0.0433(7) Uani 1 1 d . . . . .
H9 H 0.924130 0.403816 -0.506077 0.052 Uiso 1 1 calc R U . . .
C10 C 0.95070(4) 0.34092(13) -0.5159(3) 0.0449(7) Uani 1 1 d . . . . .
H10 H 0.959573 0.365476 -0.580503 0.054 Uiso 1 1 calc R U . . .
C11 C 0.85322(4) 0.40605(12) -0.2299(3) 0.0411(6) Uani 1 1 d . . . . .
C12 C 0.87305(4) 0.41120(13) -0.1412(3) 0.0454(7) Uani 1 1 d . . . . .
C13 C 0.87292(5) 0.44763(13) -0.0058(3) 0.0453(7) Uani 1 1 d . . . . .
H13 H 0.859413 0.467819 0.023672 0.054 Uiso 1 1 calc R U . . .
C14 C 0.89261(5) 0.45324(13) 0.0818(3) 0.0473(7) Uani 1 1 d . . . . .
H14 H 0.892252 0.475439 0.172818 0.057 Uiso 1 1 calc R U . . .
C15 C 0.91295(5) 0.42601(13) 0.0351(3) 0.0469(7) Uani 1 1 d . . . . .
H15 H 0.926332 0.430622 0.093906 0.056 Uiso 1 1 calc R U . . .
C16 C 0.91351(5) 0.39227(13) -0.0971(3) 0.0489(7) Uani 1 1 d . . . . .
H16 H 0.927359 0.374396 -0.127594 0.059 Uiso 1 1 calc R U . . .
C17 C 0.89333(4) 0.38400(13) -0.1890(3) 0.0433(6) Uani 1 1 d . . . . .
C18 C 0.89378(4) 0.35208(13) -0.3241(3) 0.0435(7) Uani 1 1 d . . . . .
C19 C 0.87406(4) 0.34705(13) -0.4127(3) 0.0437(7) Uani 1 1 d . . . . .
C20 C 0.87450(4) 0.31498(13) -0.5498(3) 0.0441(6) Uani 1 1 d . . . . .
H20 H 0.888129 0.296337 -0.581845 0.053 Uiso 1 1 calc R U . . .
C21 C 0.85487(4) 0.31077(13) -0.6378(3) 0.0449(7) Uani 1 1 d . . . . .
H21 H 0.855252 0.289335 -0.729820 0.054 Uiso 1 1 calc R U . . .
C22 C 0.83453(4) 0.33806(12) -0.5913(3) 0.0448(7) Uani 1 1 d . . . . .
H22 H 0.821285 0.335367 -0.652004 0.054 Uiso 1 1 calc R U . . .
C23 C 0.83394(4) 0.36931(12) -0.4545(3) 0.0427(6) Uani 1 1 d . . . . .
H23 H 0.820200 0.387185 -0.422041 0.051 Uiso 1 1 calc R U . . .
C24 C 0.85381(4) 0.37416(12) -0.3651(3) 0.0412(6) Uani 1 1 d . . . . .
C25 C 0.68959(4) 0.48227(12) 0.0952(3) 0.0422(6) Uani 1 1 d . . . . .
H25 H 0.692849 0.439325 0.120121 0.051 Uiso 1 1 calc R U . . .
C26 C 0.66994(4) 0.51021(12) 0.1457(3) 0.0429(7) Uani 1 1 d . . . . .
H26 H 0.659858 0.486506 0.204139 0.051 Uiso 1 1 calc R U . . .
C27 C 0.66513(4) 0.57419(13) 0.1092(3) 0.0423(6) Uani 1 1 d . . . . .
C28 C 0.67998(4) 0.60855(13) 0.0227(3) 0.0424(6) Uani 1 1 d . . . . .
H28 H 0.676699 0.651467 -0.002420 0.051 Uiso 1 1 calc R U . . .
C29 C 0.69991(4) 0.57963(13) -0.0277(3) 0.0431(6) Uani 1 1 d . . . . .
H29 H 0.710078 0.603140 -0.085880 0.052 Uiso 1 1 calc R U . . .
C30 C 0.55417(5) 0.76226(13) 0.3699(3) 0.0465(7) Uani 1 1 d . . . . .
H30 H 0.548622 0.803155 0.343277 0.056 Uiso 1 1 calc R U . . .
C31 C 0.57432(5) 0.74097(12) 0.3133(3) 0.0490(7) Uani 1 1 d . . . . .
H31 H 0.582566 0.767195 0.248602 0.059 Uiso 1 1 calc R U . . .
C32 C 0.58256(5) 0.68007(13) 0.3524(3) 0.0492(7) Uani 1 1 d . . . . .
C33 C 0.57049(4) 0.64203(13) 0.4501(3) 0.0428(6) Uani 1 1 d . . . . .
H33 H 0.576162 0.601404 0.477820 0.051 Uiso 1 1 calc R U . . .
C34 C 0.55000(4) 0.66383(13) 0.5072(3) 0.0449(7) Uani 1 1 d . . . . .
H34 H 0.541799 0.637941 0.572854 0.054 Uiso 1 1 calc R U . . .
C35 C 0.64343(4) 0.60164(12) 0.1708(3) 0.0440(6) Uani 1 1 d . . . . .
C36 C 0.64498(4) 0.63902(12) 0.2985(3) 0.0417(6) Uani 1 1 d . . . . .
C37 C 0.66609(4) 0.64846(13) 0.3747(3) 0.0439(6) Uani 1 1 d . . . . .
H37 H 0.679415 0.629658 0.338193 0.053 Uiso 1 1 calc R U . . .
C38 C 0.66720(4) 0.68558(13) 0.5038(3) 0.0436(6) Uani 1 1 d . . . . .
H38 H 0.681304 0.691732 0.553730 0.052 Uiso 1 1 calc R U . . .
C39 C 0.64763(4) 0.71355(13) 0.5592(3) 0.0452(7) Uani 1 1 d . . . . .
H39 H 0.648562 0.738053 0.646976 0.054 Uiso 1 1 calc R U . . .
C40 C 0.62675(4) 0.70559(13) 0.4859(3) 0.0450(6) Uani 1 1 d . . . . .
H40 H 0.613625 0.725491 0.522346 0.054 Uiso 1 1 calc R U . . .
C41 C 0.62530(5) 0.66706(13) 0.3549(3) 0.0450(7) Uani 1 1 d . . . . .
C42 C 0.60426(5) 0.65720(13) 0.2830(3) 0.0448(7) Uani 1 1 d . . . . .
C43 C 0.60282(5) 0.61987(13) 0.1553(3) 0.0481(7) Uani 1 1 d . . . . .
C44 C 0.58166(5) 0.61006(13) 0.0828(3) 0.0475(7) Uani 1 1 d . . . . .
H44 H 0.568432 0.628779 0.121029 0.057 Uiso 1 1 calc R U . . .
C45 C 0.58019(5) 0.57297(13) -0.0445(3) 0.0475(7) Uani 1 1 d . . . . .
H45 H 0.566002 0.566425 -0.093162 0.057 Uiso 1 1 calc R U . . .
C46 C 0.59997(5) 0.54514(13) -0.1009(3) 0.0471(7) Uani 1 1 d . . . . .
H46 H 0.598986 0.520158 -0.188002 0.057 Uiso 1 1 calc R U . . .
C47 C 0.62077(4) 0.55401(13) -0.0302(3) 0.0448(7) Uani 1 1 d . . . . .
H47 H 0.633891 0.534612 -0.068067 0.054 Uiso 1 1 calc R U . . .
C48 C 0.62241(5) 0.59186(13) 0.0980(3) 0.0463(7) Uani 1 1 d . . . . .
C49 C 0.74257(4) 0.36092(12) 0.1778(3) 0.0400(6) Uani 1 1 d . . . . .
C50 C 0.74247(4) 0.29639(11) 0.2583(3) 0.0396(6) Uani 1 1 d . . . . .
H50 H 0.744533 0.306901 0.365241 0.048 Uiso 1 1 calc R U . . .
C51 C 0.76491(4) 0.26324(11) 0.2140(3) 0.0386(6) Uani 1 1 d . . . . .
H51A H 0.765190 0.258670 0.105498 0.046 Uiso 1 1 calc R U . . .
H51B H 0.777933 0.289925 0.245459 0.046 Uiso 1 1 calc R U . . .
C52 C 0.76695(4) 0.19796(11) 0.2857(3) 0.0377(6) Uani 1 1 d . . . . .
H52A H 0.769168 0.203535 0.393326 0.045 Uiso 1 1 calc R U . . .
H52B H 0.780534 0.176434 0.248255 0.045 Uiso 1 1 calc R U . . .
C53 C 0.74563(4) 0.15351(12) 0.2561(3) 0.0411(6) Uani 1 1 d . . . . .
H53 H 0.743221 0.148616 0.147225 0.049 Uiso 1 1 calc R U . . .
C54 C 0.72420(4) 0.19079(11) 0.3221(3) 0.0383(6) Uani 1 1 d . . . . .
H54A H 0.710411 0.164799 0.306291 0.046 Uiso 1 1 calc R U . . .
H54B H 0.726580 0.196615 0.429549 0.046 Uiso 1 1 calc R U . . .
C55 C 0.72069(4) 0.25731(11) 0.2474(3) 0.0388(6) Uani 1 1 d . . . . .
H55A H 0.716204 0.251462 0.142521 0.047 Uiso 1 1 calc R U . . .
H55B H 0.708404 0.280432 0.296493 0.047 Uiso 1 1 calc R U . . .
C56 C 0.74913(4) 0.08852(12) 0.3233(3) 0.0371(6) Uani 1 1 d . . . . .
Cd1 Cd 0.74514(2) 0.47445(2) 0.00313(2) 0.03616(7) Uani 1 1 d . . . . .
N1 N 0.78821(4) 0.45737(10) -0.0589(2) 0.0438(6) Uani 1 1 d . . . . .
N2 N 0.95871(4) 0.28155(11) -0.4640(2) 0.0452(6) Uani 1 1 d . . . . .
N3 N 0.70462(3) 0.51616(10) 0.0086(2) 0.0392(5) Uani 1 1 d . . . . .
N4 N 0.54179(4) 0.72383(11) 0.4666(2) 0.0451(6) Uani 1 1 d . . . . .
O1 O 0.75740(3) 0.40368(8) 0.18204(18) 0.0418(4) Uani 1 1 d . . . . .
O2 O 0.72610(3) 0.36443(8) 0.08858(19) 0.0451(4) Uani 1 1 d . . . . .
O3 O 0.74409(3) 0.07925(8) 0.45677(19) 0.0423(4) Uani 1 1 d . . . . .
O4 O 0.75764(3) 0.04418(9) 0.2461(2) 0.0483(5) Uani 1 1 d . . . . .
O1W O 0.5237(2) 0.8903(6) 0.4180(15) 0.253(6) Uani 0.4 1 d . U P . .
H1WD H 0.537997 0.884925 0.412839 0.304 Uiso 0.4 1 d R U P . .
H1WC H 0.519747 0.887375 0.508180 0.304 Uiso 0.4 1 d R U P . .
O2W O 0.9943(4) 0.7049(6) 0.239(3) 0.264(7) Uani 0.4 1 d . U P A 4
H2WA H 1.001449 0.672294 0.207310 0.317 Uiso 0.4 1 d R U P A 4
H2WD H 0.980719 0.694342 0.259420 0.317 Uiso 0.4 1 d R U P A 4
O3W O 0.52154(15) 0.5101(4) 0.7367(11) 0.139(3) Uani 0.4 1 d . U P . .
H3WD H 0.514048 0.475188 0.740817 0.167 Uiso 0.4 1 d R U P . .
H3WC H 0.527448 0.513478 0.651617 0.167 Uiso 0.4 1 d R U P . .
O4W O 0.98295(17) 0.5466(5) 0.2255(14) 0.194(5) Uani 0.4 1 d . . P . .
H4WD H 0.968968 0.556831 0.231492 0.233 Uiso 0.4 1 d R U P . .
H4WC H 0.990178 0.559141 0.303391 0.233 Uiso 0.4 1 d R U P . .
O5W O 0.500000 0.4008(4) 0.750000 0.214(4) Uani 0.8 2 d S T P . .
H5WD H 0.514170 0.405073 0.734580 0.257 Uiso 0.4 1 d R U P . .
H5WC H 0.492430 0.409013 0.670390 0.257 Uiso 0.4 1 d R U P . .
O6W O 0.5003(2) 0.3252(5) 0.9667(14) 0.171(6) Uani 0.3 1 d . . P B 1
H6WD H 0.487469 0.310555 0.936233 0.206 Uiso 0.3 1 d R U P B 1
H6WC H 0.509949 0.321505 0.898183 0.206 Uiso 0.3 1 d R U P B 1
O7W O 0.49477(6) 0.2760(2) 1.0103(4) 0.0105(8) Uani 0.3 1 d . U P C 2
H7WA H 0.494384 0.315810 1.030789 0.013 Uiso 0.3 1 d R U P C 2
H7WC H 0.498114 0.254780 1.088719 0.013 Uiso 0.3 1 d R U P C 2
O8W O 0.50470(6) 0.22518(17) 1.0017(4) 0.0316(9) Uani 0.4 1 d . . P D 3
H8WA H 0.501324 0.214405 1.089743 0.038 Uiso 0.4 1 d R U P D 3
H8WB H 0.503935 0.192425 0.945323 0.038 Uiso 0.4 1 d R U P D 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(3) . ?
C1 N1 1.383(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.403(4) . ?
C3 C11 1.505(3) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9400 . ?
C5 N1 1.394(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.390(3) . ?
C6 N2 1.386(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.398(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.386(3) . ?
C8 C18 1.505(3) . ?
C9 C10 1.399(3) . ?
C9 H9 0.9400 . ?
C10 N2 1.398(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.398(4) . ?
C11 C24 1.385(3) . ?
C12 C17 1.394(3) . ?
C12 C13 1.434(3) . ?
C13 C14 1.387(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.394(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.436(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.385(4) . ?
C18 C19 1.392(4) . ?
C19 C24 1.391(3) . ?
C19 C20 1.401(3) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9400 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.403(4) . ?
C23 H23 0.9400 . ?
C25 C26 1.377(3) . ?
C25 N3 1.383(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.381(3) . ?
C27 C35 1.512(3) . ?
C28 C29 1.399(3) . ?
C28 H28 0.9400 . ?
C29 N3 1.387(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.371(4) . ?
C30 N4 1.397(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.389(3) . ?
C32 C42 1.508(4) . ?
C33 C34 1.394(3) . ?
C33 H33 0.9400 . ?
C34 N4 1.384(3) . ?
C34 H34 0.9400 . ?
C35 C48 1.396(4) . ?
C35 C36 1.387(4) . ?
C36 C41 1.399(3) . ?
C36 C37 1.414(3) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9400 . ?
C40 C41 1.425(4) . ?
C40 H40 0.9400 . ?
C41 C42 1.394(4) . ?
C42 C43 1.386(4) . ?
C43 C48 1.397(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.402(4) . ?
C45 H45 0.9400 . ?
C46 C47 1.374(4) . ?
C46 H46 0.9400 . ?
C47 C48 1.397(4) . ?
C47 H47 0.9400 . ?
C49 O1 1.244(3) . ?
C49 O2 1.242(3) . ?
C49 C50 1.526(3) . ?
C50 C55 1.515(3) . ?
C50 C51 1.546(3) . ?
C50 H50 0.9900 . ?
C51 C52 1.507(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.573(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C56 1.493(3) . ?
C53 C54 1.603(3) . ?
C53 H53 0.9900 . ?
C54 C55 1.550(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C56 O3 1.257(3) . ?
C56 O4 1.264(3) . ?
Cd1 O4 2.275(2) 7_655 ?
Cd1 O1 2.2836(19) . ?
Cd1 O3 2.2969(18) 4_655 ?
Cd1 N3 2.531(2) . ?
Cd1 N1 2.623(2) . ?
O1W H1WD 0.8500 . ?
O1W H1WC 0.8499 . ?
O2W O2W 0.69(4) 2_755 ?
O2W H2WA 0.8499 . ?
O2W H2WD 0.8505 . ?
O2W H2WA 0.86(3) 2_755 ?
O3W H3WD 0.8497 . ?
O3W H3WC 0.8500 . ?
O4W H4WD 0.8497 . ?
O4W H4WC 0.8501 . ?
O5W H5WD 0.8503 . ?
O5W H5WC 0.8501 . ?
O5W H5WD 0.8501 2_656 ?
O5W H5WC 0.8501 2_656 ?
O6W H6WD 0.8501 . ?
O6W H6WC 0.8501 . ?
O7W H7WA 0.8500 . ?
O7W H7WC 0.8500 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 120.3(2) . . ?
C2 C1 H1 119.8 . . ?
N1 C1 H1 119.8 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C11 120.1(2) . . ?
C4 C3 C11 119.9(2) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
N1 C5 H5 119.7 . . ?
C7 C6 N2 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
N2 C6 H6 119.7 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 C18 120.9(2) . . ?
C7 C8 C18 119.2(2) . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 N2 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C12 C11 C24 119.9(2) . . ?
C12 C11 C3 116.7(2) . . ?
C24 C11 C3 122.6(2) . . ?
C11 C12 C17 119.8(2) . . ?
C11 C12 C13 120.2(2) . . ?
C17 C12 C13 119.9(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C12 120.0(3) . . ?
C18 C17 C16 121.9(2) . . ?
C12 C17 C16 118.1(2) . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 C8 118.4(2) . . ?
C19 C18 C8 121.2(2) . . ?
C24 C19 C18 119.8(2) . . ?
C24 C19 C20 119.8(3) . . ?
C18 C19 C20 120.4(2) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.8(2) . . ?
C19 C24 C11 120.3(2) . . ?
C23 C24 C11 119.9(2) . . ?
C26 C25 N3 121.3(2) . . ?
C26 C25 H25 119.3 . . ?
N3 C25 H25 119.3 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 C35 123.9(2) . . ?
C26 C27 C35 116.1(2) . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
N3 C29 C28 119.8(2) . . ?
N3 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 N4 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
N4 C30 H30 119.6 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 C42 122.0(2) . . ?
C31 C32 C42 118.2(2) . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 N4 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
N4 C34 H34 120.2 . . ?
C48 C35 C36 120.6(2) . . ?
C48 C35 C27 121.0(2) . . ?
C36 C35 C27 118.4(2) . . ?
C35 C36 C41 119.7(2) . . ?
C35 C36 C37 121.2(3) . . ?
C41 C36 C37 119.1(3) . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 119.6(2) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C36 119.9(3) . . ?
C42 C41 C40 120.0(2) . . ?
C36 C41 C40 120.1(3) . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 C32 120.5(3) . . ?
C43 C42 C32 119.0(2) . . ?
C48 C43 C44 119.6(3) . . ?
C48 C43 C42 120.3(3) . . ?
C44 C43 C42 120.1(2) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C35 C48 C43 119.4(3) . . ?
C35 C48 C47 120.7(3) . . ?
C43 C48 C47 119.9(3) . . ?
O1 C49 O2 120.6(3) . . ?
O1 C49 C50 128.8(3) . . ?
O2 C49 C50 110.2(2) . . ?
C49 C50 C55 117.1(2) . . ?
C49 C50 C51 104.91(19) . . ?
C55 C50 C51 117.7(2) . . ?
C49 C50 H50 105.3 . . ?
C55 C50 H50 105.3 . . ?
C51 C50 H50 105.3 . . ?
C52 C51 C50 110.57(18) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 113.8(2) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C56 C53 C52 111.3(2) . . ?
C56 C53 C54 112.96(18) . . ?
C52 C53 C54 106.25(19) . . ?
C56 C53 H53 108.7 . . ?
C52 C53 H53 108.7 . . ?
C54 C53 H53 108.7 . . ?
C55 C54 C53 111.66(18) . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C50 C55 C54 110.42(19) . . ?
C50 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C50 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O3 C56 O4 121.1(2) . . ?
O3 C56 C53 119.4(2) . . ?
O4 C56 C53 119.5(2) . . ?
O4 Cd1 O1 126.65(6) 7_655 . ?
O4 Cd1 O3 109.21(6) 7_655 4_655 ?
O1 Cd1 O3 114.93(6) . 4_655 ?
O4 Cd1 N3 91.89(7) 7_655 . ?
O1 Cd1 N3 119.15(6) . . ?
O3 Cd1 N3 85.74(6) 4_655 . ?
O4 Cd1 N1 79.28(7) 7_655 . ?
O1 Cd1 N1 76.94(6) . . ?
O3 Cd1 N1 84.24(6) 4_655 . ?
N3 Cd1 N1 163.63(7) . . ?
C5 N1 C1 119.6(2) . . ?
C5 N1 Cd1 120.38(18) . . ?
C1 N1 Cd1 119.24(16) . . ?
C6 N2 C10 119.6(2) . . ?
C25 N3 C29 119.5(2) . . ?
C25 N3 Cd1 116.57(16) . . ?
C29 N3 Cd1 120.24(15) . . ?
C30 N4 C34 119.9(2) . . ?
C49 O1 Cd1 103.42(17) . . ?
C56 O3 Cd1 103.02(16) . 4_645 ?
C56 O4 Cd1 130.14(16) . 7_655 ?
H1WD O1W H1WC 109.4 . . ?
O2W O2W H2WA 67.3 2_755 . ?
O2W O2W H2WD 147.7 2_755 . ?
H2WA O2W H2WD 109.8 . . ?
H3WD O3W H3WC 109.4 . . ?
H4WD O4W H4WC 109.5 . . ?
H5WD O5W H5WC 109.5 . . ?
H5WD O5W H5WD 167.9 . 2_656 ?
H5WC O5W H5WD 67.9 . 2_656 ?
H5WD O5W H5WC 67.9 . 2_656 ?
H5WC O5W H5WC 156.7 . 2_656 ?
H5WD O5W H5WC 109.5 2_656 2_656 ?
H6WD O6W H6WC 109.5 . . ?
H7WA O7W H7WC 109.5 . . ?
H8WA O8W H8WB 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
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C11 -172.6(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C11 C3 C4 C5 172.4(2) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
N2 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 C18 -178.2(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C18 C8 C9 C10 178.1(3) . . . . ?
C8 C9 C10 N2 -0.3(4) . . . . ?
C2 C3 C11 C12 -75.5(3) . . . . ?
C4 C3 C11 C12 111.6(3) . . . . ?
C2 C3 C11 C24 94.6(3) . . . . ?
C4 C3 C11 C24 -78.3(3) . . . . ?
C24 C11 C12 C17 -0.2(4) . . . . ?
C3 C11 C12 C17 170.2(2) . . . . ?
C24 C11 C12 C13 176.0(2) . . . . ?
C3 C11 C12 C13 -13.6(4) . . . . ?
C11 C12 C13 C14 -179.5(3) . . . . ?
C17 C12 C13 C14 -3.3(4) . . . . ?
C12 C13 C14 C15 3.1(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C11 C12 C17 C18 0.1(4) . . . . ?
C13 C12 C17 C18 -176.1(3) . . . . ?
C11 C12 C17 C16 177.8(2) . . . . ?
C13 C12 C17 C16 1.6(4) . . . . ?
C15 C16 C17 C18 177.9(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C12 C17 C18 C19 0.1(4) . . . . ?
C16 C17 C18 C19 -177.6(2) . . . . ?
C12 C17 C18 C8 175.7(2) . . . . ?
C16 C17 C18 C8 -1.9(4) . . . . ?
C9 C8 C18 C17 -94.2(3) . . . . ?
C7 C8 C18 C17 83.9(3) . . . . ?
C9 C8 C18 C19 81.4(4) . . . . ?
C7 C8 C18 C19 -100.5(3) . . . . ?
C17 C18 C19 C24 -0.1(4) . . . . ?
C8 C18 C19 C24 -175.6(2) . . . . ?
C17 C18 C19 C20 179.8(2) . . . . ?
C8 C18 C19 C20 4.2(4) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C20 C21 -179.3(3) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C18 C19 C24 C23 179.8(2) . . . . ?
C20 C19 C24 C23 0.0(4) . . . . ?
C18 C19 C24 C11 -0.1(4) . . . . ?
C20 C19 C24 C11 -179.9(2) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C22 C23 C24 C11 179.1(2) . . . . ?
C12 C11 C24 C19 0.2(4) . . . . ?
C3 C11 C24 C19 -169.6(2) . . . . ?
C12 C11 C24 C23 -179.7(2) . . . . ?
C3 C11 C24 C23 10.5(4) . . . . ?
N3 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C35 -179.1(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C35 C27 C28 C29 178.9(2) . . . . ?
C27 C28 C29 N3 0.5(4) . . . . ?
N4 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C30 C31 C32 C42 177.5(3) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C42 C32 C33 C34 -177.4(3) . . . . ?
C32 C33 C34 N4 -0.4(4) . . . . ?
C28 C27 C35 C48 97.0(3) . . . . ?
C26 C27 C35 C48 -83.7(3) . . . . ?
C28 C27 C35 C36 -80.5(3) . . . . ?
C26 C27 C35 C36 98.8(3) . . . . ?
C48 C35 C36 C41 0.1(4) . . . . ?
C27 C35 C36 C41 177.6(2) . . . . ?
C48 C35 C36 C37 178.9(2) . . . . ?
C27 C35 C36 C37 -3.5(4) . . . . ?
C35 C36 C37 C38 -179.2(2) . . . . ?
C41 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C35 C36 C41 C42 0.2(4) . . . . ?
C37 C36 C41 C42 -178.7(2) . . . . ?
C35 C36 C41 C40 -179.9(2) . . . . ?
C37 C36 C41 C40 1.2(4) . . . . ?
C39 C40 C41 C42 178.1(2) . . . . ?
C39 C40 C41 C36 -1.8(4) . . . . ?
C36 C41 C42 C43 -0.3(4) . . . . ?
C40 C41 C42 C43 179.8(2) . . . . ?
C36 C41 C42 C32 172.4(2) . . . . ?
C40 C41 C42 C32 -7.5(4) . . . . ?
C33 C32 C42 C41 -88.5(4) . . . . ?
C31 C32 C42 C41 93.0(3) . . . . ?
C33 C32 C42 C43 84.2(4) . . . . ?
C31 C32 C42 C43 -94.3(3) . . . . ?
C41 C42 C43 C48 0.1(4) . . . . ?
C32 C42 C43 C48 -172.7(2) . . . . ?
C41 C42 C43 C44 -179.9(2) . . . . ?
C32 C42 C43 C44 7.4(4) . . . . ?
C48 C43 C44 C45 -0.1(4) . . . . ?
C42 C43 C44 C45 179.9(2) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C36 C35 C48 C43 -0.3(4) . . . . ?
C27 C35 C48 C43 -177.7(2) . . . . ?
C36 C35 C48 C47 -179.7(2) . . . . ?
C27 C35 C48 C47 2.8(4) . . . . ?
C44 C43 C48 C35 -179.9(2) . . . . ?
C42 C43 C48 C35 0.2(4) . . . . ?
C44 C43 C48 C47 -0.4(4) . . . . ?
C42 C43 C48 C47 179.6(2) . . . . ?
C46 C47 C48 C35 -179.6(3) . . . . ?
C46 C47 C48 C43 0.9(4) . . . . ?
O1 C49 C50 C55 172.5(2) . . . . ?
O2 C49 C50 C55 -14.7(3) . . . . ?
O1 C49 C50 C51 -55.0(3) . . . . ?
O2 C49 C50 C51 117.9(2) . . . . ?
C49 C50 C51 C52 -179.5(2) . . . . ?
C55 C50 C51 C52 -47.3(3) . . . . ?
C50 C51 C52 C53 53.2(3) . . . . ?
C51 C52 C53 C56 177.15(18) . . . . ?
C51 C52 C53 C54 -59.5(2) . . . . ?
C56 C53 C54 C55 -178.6(2) . . . . ?
C52 C53 C54 C55 59.0(3) . . . . ?
C49 C50 C55 C54 174.61(19) . . . . ?
C51 C50 C55 C54 48.1(3) . . . . ?
C53 C54 C55 C50 -54.0(3) . . . . ?
C52 C53 C56 O3 86.8(3) . . . . ?
C54 C53 C56 O3 -32.6(3) . . . . ?
C52 C53 C56 O4 -91.5(3) . . . . ?
C54 C53 C56 O4 149.1(2) . . . . ?
C4 C5 N1 C1 0.6(4) . . . . ?
C4 C5 N1 Cd1 -169.51(19) . . . . ?
C2 C1 N1 C5 -0.8(3) . . . . ?
C2 C1 N1 Cd1 169.43(17) . . . . ?
C7 C6 N2 C10 -0.7(4) . . . . ?
C9 C10 N2 C6 0.7(4) . . . . ?
C26 C25 N3 C29 0.3(4) . . . . ?
C26 C25 N3 Cd1 158.7(2) . . . . ?
C28 C29 N3 C25 -0.4(4) . . . . ?
C28 C29 N3 Cd1 -158.01(18) . . . . ?
C31 C30 N4 C34 0.6(4) . . . . ?
C33 C34 N4 C30 -0.5(4) . . . . ?
O2 C49 O1 Cd1 0.1(3) . . . . ?
C50 C49 O1 Cd1 172.3(2) . . . . ?
O4 C56 O3 Cd1 1.1(3) . . . 4_645 ?
C53 C56 O3 Cd1 -177.14(19) . . . 4_645 ?
O3 C56 O4 Cd1 150.09(18) . . . 7_655 ?
C53 C56 O4 Cd1 -31.7(3) . . . 7_655 ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.062



