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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_20180450-zghy-2_0m
_database_code_depnum_ccdc_archive 'CCDC 1874268'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H26 Cd N4 O7'
_chemical_formula_sum            'C41 H26 Cd N4 O7'
_chemical_formula_weight         799.06
_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                   12.5378(17)
_cell_length_b                   12.7153(17)
_cell_length_c                   21.843(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.085(4)
_cell_angle_gamma                90
_cell_volume                     3405.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2113
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.831
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0966 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.8907. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.602
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4917
_reflns_number_total             6985
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C12(H12), C5(H5A), C35(H35), C16(H16), C30(H30), C33(H33),
 C27(H27), C9(H9), C31(H31), C18(H18), C34(H34), C25(H25), C28(H28), C24(H24),
 C11(H11), C10(H10), C39(H39), C19(H19), C20(H20), C21(H21), C42(H42), C41(H41),
  C40(H40)
3.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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 0.88927(2) -0.10121(2) 0.44873(2) 0.02343(10) Uani 1 1 d . . . . .
O6 O 0.8026(2) -0.0671(2) 0.52730(13) 0.0328(7) Uani 1 1 d . . . . .
O1 O 0.8927(2) 0.1989(2) 0.85622(13) 0.0327(7) Uani 1 1 d . . . . .
O7 O 0.9561(2) 0.0158(2) 0.56566(14) 0.0371(7) Uani 1 1 d . . . . .
O2 O 0.7480(2) 0.2225(2) 0.89631(12) 0.0320(7) Uani 1 1 d . . . . .
O3 O 0.8581(2) 0.2544(2) 0.73011(12) 0.0345(7) Uani 1 1 d . . . . .
O4 O 0.4536(2) 0.0729(2) 0.56614(15) 0.0416(8) Uani 1 1 d . . . . .
O5 O 0.4636(3) 0.2133(3) 0.62800(17) 0.0546(9) Uani 1 1 d . U . . .
H5 H 0.3997 0.2244 0.6081 0.082 Uiso 1 1 calc GR . . . .
N4 N -0.0062(3) 0.7651(3) 0.49965(15) 0.0312(8) Uani 1 1 d . . . . .
N1 N 0.7942(3) 0.0373(3) 0.39837(16) 0.0301(8) Uani 1 1 d . . . . .
N2 N 0.6670(3) 0.1628(3) 0.38298(15) 0.0296(8) Uani 1 1 d . . . . .
N3 N 0.1154(3) 0.6351(3) 0.50870(16) 0.0322(9) Uani 1 1 d . . . . .
C1 C 0.8588(3) 0.0004(3) 0.56295(19) 0.0270(9) Uani 1 1 d . . . . .
C2 C 0.7981(3) 0.0661(3) 0.60212(17) 0.0226(9) Uani 1 1 d . . . . .
C7 C 0.8546(3) 0.1305(3) 0.64949(17) 0.0253(9) Uani 1 1 d . . . . .
H7 H 0.9321 0.1313 0.6587 0.030 Uiso 1 1 calc R . . . .
C14 C 0.8029(3) 0.2416(3) 0.85490(18) 0.0245(9) Uani 1 1 d . . . . .
C13 C 0.7617(3) 0.3248(3) 0.80691(18) 0.0252(9) Uani 1 1 d . . . . .
C29 C 0.3512(3) 0.4359(3) 0.45463(18) 0.0276(9) Uani 1 1 d . . . . .
C8 C 0.7987(3) 0.3342(3) 0.75070(18) 0.0298(10) Uani 1 1 d . . . . .
C26 C 0.4324(3) 0.3648(3) 0.43464(18) 0.0276(10) Uani 1 1 d . . . . .
C17 C 0.7884(3) 0.0818(3) 0.33915(19) 0.0304(10) Uani 1 1 d . . . . .
C6 C 0.7974(3) 0.1932(3) 0.68302(17) 0.0250(9) Uani 1 1 d . . . . .
C3 C 0.6845(3) 0.0657(3) 0.58760(18) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.6460 0.0210 0.5556 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6860(3) 0.3987(3) 0.81809(19) 0.0343(10) Uani 1 1 d . . . . .
H12 H 0.6567 0.3923 0.8547 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6839(3) 0.1948(3) 0.66823(18) 0.0295(10) Uani 1 1 d . . . . .
H5A H 0.6447 0.2391 0.6908 0.035 Uiso 1 1 calc R . . . .
C32 C 0.1961(3) 0.5677(3) 0.49126(19) 0.0307(10) Uani 1 1 d . . . . .
C15 C 0.5065(3) 0.1339(4) 0.6018(2) 0.0333(10) Uani 1 1 d . . . . .
C22 C 0.7093(3) 0.1598(3) 0.32846(18) 0.0300(10) Uani 1 1 d . . . . .
C35 C 0.0630(3) 0.7143(3) 0.47341(19) 0.0304(10) Uani 1 1 d . . . . .
H35 H 0.0753 0.7314 0.4331 0.037 Uiso 1 1 calc R . . . .
C38 C 0.0018(3) 0.7174(3) 0.55807(18) 0.0306(10) Uani 1 1 d . . . . .
C4 C 0.6283(3) 0.1316(3) 0.62056(18) 0.0271(9) Uani 1 1 d . . . . .
C16 C 0.7208(3) 0.0872(3) 0.4215(2) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.7062 0.0722 0.4616 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5851(3) 0.2307(3) 0.39886(18) 0.0294(10) Uani 1 1 d . . . . .
C30 C 0.2745(4) 0.3977(3) 0.4869(2) 0.0378(11) Uani 1 1 d . . . . .
H30 H 0.2753 0.3250 0.4969 0.045 Uiso 1 1 calc R . . . .
C33 C 0.2725(3) 0.6088(3) 0.46051(18) 0.0327(10) Uani 1 1 d . . . . .
H33 H 0.2728 0.6820 0.4518 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5136(4) 0.4031(3) 0.4064(2) 0.0360(11) Uani 1 1 d . . . . .
H27 H 0.5171 0.4765 0.3990 0.043 Uiso 1 1 calc R . . . .
C9 C 0.7710(4) 0.4207(4) 0.7126(2) 0.0416(12) Uani 1 1 d . . . . .
H9 H 0.8019 0.4295 0.6768 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1975(4) 0.4615(4) 0.5048(2) 0.0396(11) Uani 1 1 d . . . . .
H31 H 0.1458 0.4326 0.5263 0.047 Uiso 1 1 calc R . . . .
C18 C 0.8444(4) 0.0563(4) 0.2923(2) 0.0406(12) Uani 1 1 d . . . . .
H18 H 0.8983 0.0026 0.2986 0.049 Uiso 1 1 calc R . . . .
C34 C 0.3484(4) 0.5439(4) 0.44241(19) 0.0338(10) Uani 1 1 d . . . . .
H34 H 0.4000 0.5733 0.4211 0.041 Uiso 1 1 calc R . . . .
C36 C 0.0761(4) 0.6345(3) 0.56419(19) 0.0325(10) Uani 1 1 d . . . . .
C25 C 0.4301(4) 0.2570(4) 0.4437(2) 0.0379(11) Uani 1 1 d . . . . .
H25 H 0.3748 0.2284 0.4626 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5897(4) 0.3372(4) 0.3887(2) 0.0378(11) Uani 1 1 d . . . . .
H28 H 0.6449 0.3655 0.3697 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5051(4) 0.1893(4) 0.4263(2) 0.0388(11) Uani 1 1 d . . . . .
H24 H 0.5014 0.1158 0.4332 0.047 Uiso 1 1 calc R . . . .
C11 C 0.6528(4) 0.4802(4) 0.7777(2) 0.0444(12) Uani 1 1 d . . . . .
H11 H 0.5979 0.5271 0.7852 0.053 Uiso 1 1 calc R . . . .
C10 C 0.6986(4) 0.4946(4) 0.7262(2) 0.0487(13) Uani 1 1 d . . . . .
H10 H 0.6805 0.5547 0.7002 0.058 Uiso 1 1 calc R . . . .
C39 C -0.0542(4) 0.7385(4) 0.6057(2) 0.0426(12) Uani 1 1 d . . . . .
H39 H -0.1059 0.7940 0.6018 0.051 Uiso 1 1 calc R . . . .
C19 C 0.8200(4) 0.1108(4) 0.2368(2) 0.0494(13) Uani 1 1 d . . . . .
H19 H 0.8587 0.0963 0.2048 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7387(5) 0.1873(4) 0.2273(2) 0.0535(14) Uani 1 1 d . . . . .
H20 H 0.7217 0.2219 0.1879 0.064 Uiso 1 1 calc R . . . .
C21 C 0.6822(4) 0.2149(4) 0.2723(2) 0.0439(12) Uani 1 1 d . . . . .
H21 H 0.6280 0.2683 0.2656 0.053 Uiso 1 1 calc R . . . .
C42 C 0.0985(4) 0.5721(4) 0.6168(2) 0.0539(15) Uani 1 1 d . . . . .
H42 H 0.1493 0.5158 0.6206 0.065 Uiso 1 1 calc R . . . .
C41 C 0.0436(5) 0.5952(5) 0.6637(2) 0.073(2) Uani 1 1 d . . . . .
H41 H 0.0578 0.5546 0.7011 0.088 Uiso 1 1 calc R . . . .
C40 C -0.0324(5) 0.6770(5) 0.6577(2) 0.0637(17) Uani 1 1 d . . . . .
H40 H -0.0696 0.6899 0.6906 0.076 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 O6 2.257(3) . ?
Cd1 O1 2.380(3) 4 ?
Cd1 O7 2.300(3) 3_756 ?
Cd1 O2 2.445(3) 4 ?
Cd1 N4 2.288(3) 1_645 ?
Cd1 N1 2.277(3) . ?
O6 C1 1.268(5) . ?
O1 Cd1 2.380(3) 4_556 ?
O1 C14 1.245(5) . ?
O7 Cd1 2.300(3) 3_756 ?
O7 C1 1.225(5) . ?
O2 Cd1 2.445(3) 4_556 ?
O2 C14 1.270(5) . ?
O3 C8 1.388(5) . ?
O3 C6 1.383(4) . ?
O4 C15 1.197(5) . ?
O5 H5 0.8400 . ?
O5 C15 1.328(5) . ?
N4 Cd1 2.288(3) 1_465 ?
N4 C35 1.306(5) . ?
N4 C38 1.397(5) . ?
N1 C17 1.400(5) . ?
N1 C16 1.304(5) . ?
N2 C22 1.402(5) . ?
N2 C16 1.359(5) . ?
N2 C23 1.439(5) . ?
N3 C32 1.436(5) . ?
N3 C35 1.352(5) . ?
N3 C36 1.401(5) . ?
C1 C2 1.511(5) . ?
C2 C7 1.392(5) . ?
C2 C3 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(5) . ?
C14 C13 1.503(5) . ?
C13 C8 1.406(5) . ?
C13 C12 1.393(5) . ?
C29 C26 1.494(6) . ?
C29 C30 1.392(6) . ?
C29 C34 1.399(6) . ?
C8 C9 1.379(6) . ?
C26 C27 1.384(6) . ?
C26 C25 1.386(6) . ?
C17 C22 1.388(6) . ?
C17 C18 1.395(6) . ?
C6 C5 1.393(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.368(6) . ?
C5 H5A 0.9500 . ?
C5 C4 1.383(5) . ?
C32 C33 1.383(6) . ?
C32 C31 1.382(6) . ?
C15 C4 1.497(5) . ?
C22 C21 1.391(6) . ?
C35 H35 0.9500 . ?
C38 C36 1.395(6) . ?
C38 C39 1.397(6) . ?
C16 H16 0.9500 . ?
C23 C28 1.376(6) . ?
C23 C24 1.375(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C31 H31 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.374(6) . ?
C34 H34 0.9500 . ?
C36 C42 1.376(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(6) . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.379(7) . ?
C10 H10 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.358(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(6) . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.382(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.398(7) . ?
C40 H40 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
O6 Cd1 O1 147.47(10) . 4 ?
O6 Cd1 O7 124.52(11) . 3_756 ?
O6 Cd1 O2 93.46(10) . 4 ?
O6 Cd1 N4 95.24(11) . 1_645 ?
O6 Cd1 N1 86.11(11) . . ?
O1 Cd1 O2 54.09(9) 4 4 ?
O7 Cd1 O1 87.98(10) 3_756 4 ?
O7 Cd1 O2 141.49(10) 3_756 4 ?
N4 Cd1 O1 85.10(11) 1_645 4 ?
N4 Cd1 O7 90.22(12) 1_645 3_756 ?
N4 Cd1 O2 92.52(12) 1_645 4 ?
N1 Cd1 O1 95.40(11) . 4 ?
N1 Cd1 O7 86.53(11) . 3_756 ?
N1 Cd1 O2 90.41(11) . 4 ?
N1 Cd1 N4 176.69(13) . 1_645 ?
C1 O6 Cd1 107.6(2) . . ?
C14 O1 Cd1 94.0(2) . 4_556 ?
C1 O7 Cd1 158.2(3) . 3_756 ?
C14 O2 Cd1 90.3(2) . 4_556 ?
C6 O3 C8 113.8(3) . . ?
C15 O5 H5 109.5 . . ?
C35 N4 Cd1 121.3(3) . 1_465 ?
C35 N4 C38 105.0(3) . . ?
C38 N4 Cd1 133.6(3) . 1_465 ?
C17 N1 Cd1 132.8(3) . . ?
C16 N1 Cd1 122.0(3) . . ?
C16 N1 C17 104.9(3) . . ?
C22 N2 C23 129.6(3) . . ?
C16 N2 C22 106.3(3) . . ?
C16 N2 C23 124.2(3) . . ?
C35 N3 C32 125.3(3) . . ?
C35 N3 C36 106.2(3) . . ?
C36 N3 C32 128.4(3) . . ?
O6 C1 C2 116.2(3) . . ?
O7 C1 O6 123.9(4) . . ?
O7 C1 C2 119.9(4) . . ?
C7 C2 C1 120.5(3) . . ?
C7 C2 C3 120.6(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
O1 C14 O2 121.6(4) . . ?
O1 C14 C13 120.0(4) . . ?
O2 C14 C13 118.2(4) . . ?
C8 C13 C14 122.7(4) . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 C8 117.2(4) . . ?
C30 C29 C26 121.5(4) . . ?
C30 C29 C34 116.5(4) . . ?
C34 C29 C26 122.0(4) . . ?
O3 C8 C13 121.2(4) . . ?
C9 C8 O3 118.2(4) . . ?
C9 C8 C13 120.5(4) . . ?
C27 C26 C29 121.8(4) . . ?
C27 C26 C25 116.8(4) . . ?
C25 C26 C29 121.4(4) . . ?
C22 C17 N1 110.0(3) . . ?
C22 C17 C18 119.6(4) . . ?
C18 C17 N1 130.3(4) . . ?
O3 C6 C5 122.7(3) . . ?
C7 C6 O3 116.9(3) . . ?
C7 C6 C5 120.3(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C13 C12 H12 119.2 . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5A 120.1 . . ?
C33 C32 N3 120.1(4) . . ?
C31 C32 N3 120.3(4) . . ?
C31 C32 C33 119.6(4) . . ?
O4 C15 O5 123.7(4) . . ?
O4 C15 C4 124.1(4) . . ?
O5 C15 C4 112.3(4) . . ?
C17 C22 N2 105.1(3) . . ?
C17 C22 C21 122.9(4) . . ?
C21 C22 N2 132.0(4) . . ?
N4 C35 N3 114.0(4) . . ?
N4 C35 H35 123.0 . . ?
N3 C35 H35 123.0 . . ?
C36 C38 N4 109.5(4) . . ?
C36 C38 C39 120.2(4) . . ?
C39 C38 N4 130.3(4) . . ?
C3 C4 C15 118.0(4) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 C15 121.3(4) . . ?
N1 C16 N2 113.8(4) . . ?
N1 C16 H16 123.1 . . ?
N2 C16 H16 123.1 . . ?
C28 C23 N2 119.8(4) . . ?
C24 C23 N2 119.9(4) . . ?
C24 C23 C28 120.3(4) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.5(4) . . ?
C31 C30 H30 118.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(4) . . ?
C28 C27 H27 119.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31 120.3 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(4) . . ?
C33 C34 H34 119.2 . . ?
C38 C36 N3 105.2(3) . . ?
C42 C36 N3 132.7(4) . . ?
C42 C36 C38 122.1(4) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 C26 122.6(4) . . ?
C24 C25 H25 118.7 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C38 C39 H39 121.0 . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 H39 121.0 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.9(5) . . ?
C21 C20 H20 118.6 . . ?
C22 C21 H21 122.1 . . ?
C20 C21 C22 115.8(4) . . ?
C20 C21 H21 122.1 . . ?
C36 C42 H42 121.6 . . ?
C36 C42 C41 116.8(4) . . ?
C41 C42 H42 121.6 . . ?
C42 C41 H41 119.2 . . ?
C42 C41 C40 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C39 C40 C41 121.4(5) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?

_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_mo_20180474-zghy-16_0m
_database_code_depnum_ccdc_archive 'CCDC 1874272'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H30 Cd3 N4 O16'
_chemical_formula_sum            'C43 H30 Cd3 N4 O16'
_chemical_formula_weight         1195.91
_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      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                   9.9901(9)
_cell_length_b                   10.2697(10)
_cell_length_c                   21.862(2)
_cell_angle_alpha                86.042(2)
_cell_angle_beta                 87.985(2)
_cell_angle_gamma                63.233(2)
_cell_volume                     1997.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4097
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.959
_cell_measurement_theta_min      2.366
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0836 before and 0.0506 after correction. The Ratio of minimum to maximum transmission is 0.7778. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15610
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.104
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_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                6327
_reflns_number_total             7780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.040
_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)+(0.0510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1090
_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,H) groups
2.a Rotating group:
 O9(H9a,H9b), O14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C15(H15), C19(H19), C20(H20),
 C22(H22), C25(H25), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C43(H43a,H43b,H43c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.01926(13) Uani 1 2 d S T P . .
Cd2 Cd 0.28251(4) 1.04488(4) -0.01358(2) 0.01690(10) Uani 1 1 d . . . . .
Cd3 Cd 1.0000 0.5000 0.0000 0.02001(13) Uani 1 2 d S T P . .
Cd4 Cd -0.35074(4) 0.95294(4) 0.56640(2) 0.02086(11) Uani 1 1 d . . . . .
O1 O 0.8840(4) 0.4352(4) -0.07260(14) 0.0204(7) Uani 1 1 d . . . . .
O2 O 0.4403(4) 0.4194(4) 0.66441(18) 0.0295(9) Uani 1 1 d . . . . .
O3 O 0.3534(4) 0.9760(4) 0.53365(16) 0.0263(8) Uani 1 1 d . . . . .
O4 O 0.4498(4) 0.1380(3) -0.04064(16) 0.0210(7) Uani 1 1 d . . . . .
O5 O 0.7311(4) 0.3698(4) -0.15875(16) 0.0218(8) Uani 1 1 d . . . . .
O6 O 0.2208(4) 0.8232(4) -0.01815(16) 0.0258(8) Uani 1 1 d . . . . .
O7 O 0.3834(4) 0.8631(4) -0.07686(16) 0.0238(8) Uani 1 1 d . . . . .
O8 O -0.0925(4) 0.6972(4) 0.56775(15) 0.0227(8) Uani 1 1 d . . . . .
O9 O -0.2553(4) 0.6198(4) 0.47345(16) 0.0269(8) Uani 1 1 d . . . . .
H9A H -0.2707 0.6669 0.4360 0.040 Uiso 1 1 d GR . . . .
H9B H -0.3080 0.6936 0.4978 0.040 Uiso 1 1 d GR . . . .
O10 O 0.2245(4) 0.3156(4) -0.02937(16) 0.0237(8) Uani 1 1 d . . . . .
O11 O 0.9629(4) 0.6003(4) -0.10002(15) 0.0243(8) Uani 1 1 d . . . . .
O12 O 0.5678(4) 0.7880(4) 0.56419(16) 0.0252(8) Uani 1 1 d . . . . .
O13 O 0.5848(4) -0.0084(4) 0.67038(17) 0.0378(10) Uani 1 1 d . . . . .
O14 O 0.0334(4) 1.1459(4) -0.04695(17) 0.0278(8) Uani 1 1 d . . . . .
H14A H 0.0292 1.1094 -0.0808 0.042 Uiso 1 1 d GR . . . .
H14B H 0.0022 1.2376 -0.0569 0.042 Uiso 1 1 d GR . . . .
O15 O 0.4794(4) 0.1762(4) 0.60271(17) 0.0372(10) Uani 1 1 d . . . . .
O16 O -0.1212(4) 0.9222(4) 0.5763(2) 0.0356(10) Uani 1 1 d . . . . .
N1 N 0.0448(4) 0.8103(4) 0.36235(18) 0.0197(9) Uani 1 1 d . . . . .
N2 N 0.2316(4) 1.0611(4) 0.08591(18) 0.0182(9) Uani 1 1 d . . . . .
N3 N 0.1341(4) 1.0433(4) 0.17561(18) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.0585(4) 0.6432(5) 0.43441(18) 0.0222(9) Uani 1 1 d . . . . .
C1 C 0.3622(5) 0.2731(5) -0.04273(19) 0.0131(9) Uani 1 1 d . . . . .
C2 C 0.1164(5) 1.0521(5) 0.1138(2) 0.0206(10) Uani 1 1 d . . . . .
H2 H 0.0337 1.0518 0.0938 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3268(5) 0.7811(5) -0.0552(2) 0.0177(10) Uani 1 1 d . . . . .
C4 C 0.3456(5) 0.5275(5) -0.0504(2) 0.0147(9) Uani 1 1 d . . . . .
H4 H 0.2576 0.5612 -0.0257 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6017(5) 0.4283(5) -0.1227(2) 0.0166(10) Uani 1 1 d . . . . .
C6 C 0.5516(5) 0.3313(5) -0.0999(2) 0.0168(10) Uani 1 1 d . . . . .
H6 H 0.6053 0.2310 -0.1080 0.020 Uiso 1 1 calc R . . . .
C7 C 0.5290(5) 0.5756(5) -0.1095(2) 0.0164(10) Uani 1 1 d . . . . .
H7 H 0.5664 0.6415 -0.1252 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3995(5) 0.6240(5) -0.0727(2) 0.0150(9) Uani 1 1 d . . . . .
C9 C 0.2000(5) 0.6003(5) 0.6216(2) 0.0210(11) Uani 1 1 d . . . . .
H9 H 0.1500 0.5449 0.6369 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3520(5) 0.5501(5) 0.6328(2) 0.0211(11) Uani 1 1 d . . . . .
C11 C -0.0104(5) 0.9162(5) 0.3123(2) 0.0185(10) Uani 1 1 d . . . . .
C12 C 0.8503(5) 0.5316(5) -0.1775(2) 0.0164(10) Uani 1 1 d . . . . .
C13 C 0.4090(5) 0.2177(5) 0.7090(2) 0.0190(10) Uani 1 1 d . . . . .
C14 C 0.4193(5) 0.3805(5) -0.0639(2) 0.0147(9) Uani 1 1 d . . . . .
C15 C -0.1190(5) 1.1188(5) 0.2142(2) 0.0217(11) Uani 1 1 d . . . . .
H15 H -0.1546 1.1890 0.1806 0.026 Uiso 1 1 calc R . . . .
C16 C 0.3765(5) 0.3646(6) 0.7099(2) 0.0240(11) Uani 1 1 d . . . . .
C17 C 0.4261(5) 0.8483(6) 0.5561(2) 0.0199(10) Uani 1 1 d . . . . .
C18 C 0.1227(5) 0.7303(5) 0.5884(2) 0.0190(10) Uani 1 1 d . . . . .
C19 C 0.3263(5) 1.0579(5) 0.1308(2) 0.0218(11) Uani 1 1 d . . . . .
H19 H 0.4182 1.0631 0.1237 0.026 Uiso 1 1 calc R . . . .
C20 C 0.1945(5) 0.8135(5) 0.5666(2) 0.0171(10) Uani 1 1 d . . . . .
H20 H 0.1398 0.9052 0.5449 0.020 Uiso 1 1 calc R . . . .
C21 C 0.7691(5) 0.4622(5) -0.1968(2) 0.0174(10) Uani 1 1 d . . . . .
C22 C 0.4249(5) 0.6278(5) 0.6094(2) 0.0220(11) Uani 1 1 d . . . . .
H22 H 0.5298 0.5906 0.6153 0.026 Uiso 1 1 calc R . . . .
C23 C -0.0423(5) 0.7872(6) 0.5767(2) 0.0214(11) Uani 1 1 d . . . . .
C24 C 0.4962(5) 0.1247(6) 0.6579(2) 0.0243(11) Uani 1 1 d . . . . .
C25 C -0.0250(6) 0.7383(6) 0.3918(2) 0.0267(12) Uani 1 1 d . . . . .
H25 H -0.1238 0.7547 0.3826 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1843(5) 0.7566(5) 0.3899(2) 0.0221(11) Uani 1 1 d . . . . .
H26 H 0.2605 0.7856 0.3796 0.027 Uiso 1 1 calc R . . . .
C27 C 0.0891(6) 0.9279(6) 0.2691(2) 0.0244(11) Uani 1 1 d . . . . .
H27 H 0.1939 0.8676 0.2730 0.029 Uiso 1 1 calc R . . . .
C28 C 0.0319(5) 1.0295(6) 0.2200(2) 0.0213(11) Uani 1 1 d . . . . .
C29 C -0.1644(5) 1.0063(6) 0.3073(2) 0.0229(11) Uani 1 1 d . . . . .
H29 H -0.2309 0.9987 0.3378 0.028 Uiso 1 1 calc R . . . .
C30 C 0.9032(5) 0.5224(5) -0.1125(2) 0.0168(10) Uani 1 1 d . . . . .
C31 C 0.8893(5) 0.6141(5) -0.2208(2) 0.0198(10) Uani 1 1 d . . . . .
H31 H 0.9447 0.6621 -0.2080 0.024 Uiso 1 1 calc R . . . .
C32 C 0.7732(6) 0.5581(6) -0.3004(2) 0.0306(13) Uani 1 1 d . . . . .
H32 H 0.7492 0.5652 -0.3425 0.037 Uiso 1 1 calc R . . . .
C33 C 0.7290(5) 0.4756(6) -0.2582(2) 0.0241(11) Uani 1 1 d . . . . .
H33 H 0.6723 0.4294 -0.2713 0.029 Uiso 1 1 calc R . . . .
C34 C 0.2684(5) 1.0464(5) 0.1867(2) 0.0217(11) Uani 1 1 d . . . . .
H34 H 0.3110 1.0414 0.2254 0.026 Uiso 1 1 calc R . . . .
C35 C 0.3466(5) 0.7605(5) 0.5769(2) 0.0186(10) Uani 1 1 d . . . . .
C36 C 0.1911(5) 0.6558(5) 0.4339(2) 0.0202(10) Uani 1 1 d . . . . .
H36 H 0.2737 0.6017 0.4604 0.024 Uiso 1 1 calc R . . . .
C37 C 0.2801(6) 0.2374(7) 0.8055(3) 0.0350(14) Uani 1 1 d . . . . .
H37 H 0.2461 0.1937 0.8382 0.042 Uiso 1 1 calc R . . . .
C38 C -0.2209(6) 1.1081(6) 0.2570(2) 0.0241(11) Uani 1 1 d . . . . .
C39 C 0.2964(6) 0.4461(6) 0.7582(3) 0.0300(13) Uani 1 1 d . . . . .
H39 H 0.2756 0.5459 0.7587 0.036 Uiso 1 1 calc R . . . .
C40 C 0.8512(6) 0.6288(6) -0.2810(2) 0.0260(12) Uani 1 1 d . . . . .
H40 H 0.8782 0.6874 -0.3093 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3623(6) 0.1562(6) 0.7582(2) 0.0309(13) Uani 1 1 d . . . . .
H41 H 0.3878 0.0551 0.7594 0.037 Uiso 1 1 calc R . . . .
C42 C 0.2471(6) 0.3839(7) 0.8053(2) 0.0345(14) Uani 1 1 d . . . . .
H42 H 0.1903 0.4410 0.8378 0.041 Uiso 1 1 calc R . . . .
C43 C -0.3863(6) 1.2032(6) 0.2499(3) 0.0290(12) Uani 1 1 d . . . . .
H43A H -0.4059 1.3057 0.2442 0.043 Uiso 1 1 calc GR . . . .
H43B H -0.4387 1.1901 0.2868 0.043 Uiso 1 1 calc GR . . . .
H43C H -0.4223 1.1758 0.2142 0.043 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 O8 2.405(3) . ?
Cd1 O8 2.405(3) 2_566 ?
Cd1 O9 2.353(3) . ?
Cd1 O9 2.353(3) 2_566 ?
Cd1 N4 2.233(4) 2_566 ?
Cd1 N4 2.233(4) . ?
Cd2 O4 2.313(3) 1_565 ?
Cd2 O6 2.622(3) . ?
Cd2 O7 2.231(3) . ?
Cd2 O10 2.572(3) 1_565 ?
Cd2 O14 2.345(3) . ?
Cd2 N2 2.217(4) . ?
Cd2 C3 2.756(5) . ?
Cd3 O1 2.296(3) . ?
Cd3 O1 2.296(3) 2_765 ?
Cd3 O10 2.296(3) 1_655 ?
Cd3 O10 2.296(3) 2_665 ?
Cd3 O11 2.320(3) . ?
Cd3 O11 2.320(3) 2_765 ?
Cd3 C30 2.632(5) . ?
Cd3 C30 2.632(5) 2_765 ?
Cd4 O3 2.255(3) 2_576 ?
Cd4 O12 2.189(3) 1_455 ?
Cd4 O13 2.352(4) 1_465 ?
Cd4 O15 2.328(4) 1_465 ?
Cd4 O16 2.186(3) . ?
Cd4 C24 2.701(5) 1_465 ?
O1 C30 1.279(6) . ?
O2 C10 1.380(6) . ?
O2 C16 1.382(6) . ?
O3 Cd4 2.255(3) 2_576 ?
O3 C17 1.252(6) . ?
O4 Cd2 2.313(3) 1_545 ?
O4 C1 1.262(5) . ?
O5 C5 1.396(5) . ?
O5 C21 1.389(6) . ?
O6 C3 1.241(6) . ?
O7 C3 1.268(6) . ?
O8 C23 1.262(6) . ?
O9 H9A 0.9022 . ?
O9 H9B 0.9012 . ?
O10 Cd2 2.572(3) 1_545 ?
O10 Cd3 2.296(3) 1_455 ?
O10 C1 1.271(5) . ?
O11 C30 1.242(6) . ?
O12 Cd4 2.189(3) 1_655 ?
O12 C17 1.277(6) . ?
O13 Cd4 2.352(4) 1_645 ?
O13 C24 1.265(6) . ?
O14 H14A 0.8626 . ?
O14 H14B 0.8623 . ?
O15 Cd4 2.328(4) 1_645 ?
O15 C24 1.270(6) . ?
O16 C23 1.248(6) . ?
N1 C11 1.422(6) . ?
N1 C25 1.347(6) . ?
N1 C26 1.389(6) . ?
N2 C2 1.321(6) . ?
N2 C19 1.375(6) . ?
N3 C2 1.360(6) . ?
N3 C28 1.430(6) . ?
N3 C34 1.386(6) . ?
N4 C25 1.309(6) . ?
N4 C36 1.387(6) . ?
C1 C14 1.495(6) . ?
C2 H2 0.9500 . ?
C3 C8 1.512(6) . ?
C4 H4 0.9500 . ?
C4 C8 1.381(6) . ?
C4 C14 1.398(6) . ?
C5 C6 1.362(7) . ?
C5 C7 1.398(6) . ?
C6 H6 0.9500 . ?
C6 C14 1.414(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(6) . ?
C9 C18 1.372(7) . ?
C10 C22 1.368(7) . ?
C11 C27 1.386(7) . ?
C11 C29 1.396(7) . ?
C12 C21 1.390(6) . ?
C12 C30 1.516(6) . ?
C12 C31 1.389(7) . ?
C13 C16 1.394(7) . ?
C13 C24 1.498(7) . ?
C13 C41 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C28 1.372(7) . ?
C15 C38 1.394(7) . ?
C16 C39 1.385(8) . ?
C17 C35 1.487(7) . ?
C18 C20 1.394(7) . ?
C18 C23 1.506(6) . ?
C19 H19 0.9500 . ?
C19 C34 1.354(7) . ?
C20 H20 0.9500 . ?
C20 C35 1.386(6) . ?
C21 C33 1.392(7) . ?
C22 H22 0.9500 . ?
C22 C35 1.385(7) . ?
C24 Cd4 2.701(5) 1_645 ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C36 1.343(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C29 H29 0.9500 . ?
C29 C38 1.404(7) . ?
C31 H31 0.9500 . ?
C31 C40 1.361(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(8) . ?
C32 C40 1.374(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C41 1.371(8) . ?
C37 C42 1.387(8) . ?
C38 C43 1.501(7) . ?
C39 H39 0.9500 . ?
C39 C42 1.365(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O8 Cd1 O8 180.0 2_566 . ?
O9 Cd1 O8 101.02(11) . 2_566 ?
O9 Cd1 O8 78.98(11) . . ?
O9 Cd1 O8 101.02(11) 2_566 . ?
O9 Cd1 O8 78.98(11) 2_566 2_566 ?
O9 Cd1 O9 180.00(17) . 2_566 ?
N4 Cd1 O8 92.80(13) . 2_566 ?
N4 Cd1 O8 87.20(13) . . ?
N4 Cd1 O8 92.80(13) 2_566 . ?
N4 Cd1 O8 87.20(13) 2_566 2_566 ?
N4 Cd1 O9 93.05(13) 2_566 2_566 ?
N4 Cd1 O9 86.95(14) 2_566 . ?
N4 Cd1 O9 93.05(13) . . ?
N4 Cd1 O9 86.95(14) . 2_566 ?
N4 Cd1 N4 180.00(16) . 2_566 ?
O4 Cd2 O6 146.12(11) 1_565 . ?
O4 Cd2 O10 52.84(11) 1_565 1_565 ?
O4 Cd2 O14 124.96(12) 1_565 . ?
O4 Cd2 C3 119.86(13) 1_565 . ?
O6 Cd2 C3 26.54(12) . . ?
O7 Cd2 O4 94.11(12) . 1_565 ?
O7 Cd2 O6 53.15(11) . . ?
O7 Cd2 O10 130.84(12) . 1_565 ?
O7 Cd2 O14 98.61(13) . . ?
O7 Cd2 C3 26.93(13) . . ?
O10 Cd2 O6 154.21(11) 1_565 . ?
O10 Cd2 C3 152.90(13) 1_565 . ?
O14 Cd2 O6 74.52(12) . . ?
O14 Cd2 O10 79.77(11) . 1_565 ?
O14 Cd2 C3 88.81(13) . . ?
N2 Cd2 O4 110.50(13) . 1_565 ?
N2 Cd2 O6 91.93(13) . . ?
N2 Cd2 O7 135.43(13) . . ?
N2 Cd2 O10 93.00(13) . 1_565 ?
N2 Cd2 O14 96.67(13) . . ?
N2 Cd2 C3 112.82(14) . . ?
O1 Cd3 O1 180.0 . 2_765 ?
O1 Cd3 O11 57.21(11) 2_765 2_765 ?
O1 Cd3 O11 122.80(11) . 2_765 ?
O1 Cd3 O11 122.79(11) 2_765 . ?
O1 Cd3 O11 57.21(11) . . ?
O1 Cd3 C30 29.07(13) 2_765 2_765 ?
O1 Cd3 C30 29.07(13) . . ?
O1 Cd3 C30 150.93(13) . 2_765 ?
O1 Cd3 C30 150.93(13) 2_765 . ?
O10 Cd3 O1 91.45(12) 2_665 . ?
O10 Cd3 O1 88.55(12) 2_665 2_765 ?
O10 Cd3 O1 91.45(12) 1_655 2_765 ?
O10 Cd3 O1 88.55(12) 1_655 . ?
O10 Cd3 O10 180.00(17) 2_665 1_655 ?
O10 Cd3 O11 90.59(12) 1_655 2_765 ?
O10 Cd3 O11 89.41(12) 2_665 2_765 ?
O10 Cd3 O11 89.41(12) 1_655 . ?
O10 Cd3 O11 90.59(12) 2_665 . ?
O10 Cd3 C30 88.38(13) 1_655 . ?
O10 Cd3 C30 88.38(13) 2_665 2_765 ?
O10 Cd3 C30 91.62(13) 1_655 2_765 ?
O10 Cd3 C30 91.62(13) 2_665 . ?
O11 Cd3 O11 180.0 . 2_765 ?
O11 Cd3 C30 28.14(13) . . ?
O11 Cd3 C30 151.86(13) . 2_765 ?
O11 Cd3 C30 28.14(13) 2_765 2_765 ?
O11 Cd3 C30 151.86(13) 2_765 . ?
C30 Cd3 C30 180.0 2_765 . ?
O3 Cd4 O13 154.33(13) 2_576 1_465 ?
O3 Cd4 O15 98.53(13) 2_576 1_465 ?
O3 Cd4 C24 126.50(14) 2_576 1_465 ?
O12 Cd4 O3 102.16(13) 1_455 2_576 ?
O12 Cd4 O13 92.71(14) 1_455 1_465 ?
O12 Cd4 O15 115.70(14) 1_455 1_465 ?
O12 Cd4 C24 105.86(14) 1_455 1_465 ?
O13 Cd4 C24 27.91(14) 1_465 1_465 ?
O15 Cd4 O13 55.93(12) 1_465 1_465 ?
O15 Cd4 C24 28.02(14) 1_465 1_465 ?
O16 Cd4 O3 91.45(14) . 2_576 ?
O16 Cd4 O12 128.98(13) . 1_455 ?
O16 Cd4 O13 95.31(15) . 1_465 ?
O16 Cd4 O15 110.30(14) . 1_465 ?
O16 Cd4 C24 104.31(15) . 1_465 ?
C30 O1 Cd3 90.2(3) . . ?
C10 O2 C16 119.4(4) . . ?
C17 O3 Cd4 125.2(3) . 2_576 ?
C1 O4 Cd2 100.1(3) . 1_545 ?
C21 O5 C5 119.7(4) . . ?
C3 O6 Cd2 82.8(3) . . ?
C3 O7 Cd2 100.3(3) . . ?
C23 O8 Cd1 129.0(3) . . ?
Cd1 O9 H9A 112.4 . . ?
Cd1 O9 H9B 111.7 . . ?
H9A O9 H9B 101.9 . . ?
Cd3 O10 Cd2 122.04(13) 1_455 1_545 ?
C1 O10 Cd2 87.7(3) . 1_545 ?
C1 O10 Cd3 148.5(3) . 1_455 ?
C30 O11 Cd3 90.0(3) . . ?
C17 O12 Cd4 110.7(3) . 1_655 ?
C24 O13 Cd4 91.6(3) . 1_645 ?
Cd2 O14 H14A 109.9 . . ?
Cd2 O14 H14B 109.6 . . ?
H14A O14 H14B 103.8 . . ?
C24 O15 Cd4 92.6(3) . 1_645 ?
C23 O16 Cd4 104.6(3) . . ?
C25 N1 C11 127.4(4) . . ?
C25 N1 C26 105.7(4) . . ?
C26 N1 C11 126.9(4) . . ?
C2 N2 Cd2 126.1(3) . . ?
C2 N2 C19 107.2(4) . . ?
C19 N2 Cd2 125.9(3) . . ?
C2 N3 C28 124.9(4) . . ?
C2 N3 C34 107.8(4) . . ?
C34 N3 C28 127.3(4) . . ?
C25 N4 Cd1 128.5(4) . . ?
C25 N4 C36 105.5(4) . . ?
C36 N4 Cd1 125.8(3) . . ?
O4 C1 O10 119.3(4) . . ?
O4 C1 C14 119.9(4) . . ?
O10 C1 C14 120.8(4) . . ?
N2 C2 N3 109.7(4) . . ?
N2 C2 H2 125.2 . . ?
N3 C2 H2 125.2 . . ?
O6 C3 Cd2 70.7(3) . . ?
O6 C3 O7 122.4(4) . . ?
O6 C3 C8 119.8(4) . . ?
O7 C3 Cd2 52.8(2) . . ?
O7 C3 C8 117.7(4) . . ?
C8 C3 Cd2 162.6(3) . . ?
C8 C4 H4 119.7 . . ?
C8 C4 C14 120.5(4) . . ?
C14 C4 H4 119.7 . . ?
O5 C5 C7 122.8(4) . . ?
C6 C5 O5 115.5(4) . . ?
C6 C5 C7 121.7(4) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C14 119.8(4) . . ?
C14 C6 H6 120.1 . . ?
C5 C7 H7 120.7 . . ?
C5 C7 C8 118.6(4) . . ?
C8 C7 H7 120.7 . . ?
C4 C8 C3 121.2(4) . . ?
C4 C8 C7 120.3(4) . . ?
C7 C8 C3 118.5(4) . . ?
C10 C9 H9 120.2 . . ?
C18 C9 H9 120.2 . . ?
C18 C9 C10 119.6(5) . . ?
O2 C10 C9 124.0(4) . . ?
C22 C10 O2 115.7(4) . . ?
C22 C10 C9 120.2(5) . . ?
C27 C11 N1 119.6(4) . . ?
C27 C11 C29 121.0(4) . . ?
C29 C11 N1 119.4(4) . . ?
C21 C12 C30 125.2(4) . . ?
C31 C12 C21 118.2(4) . . ?
C31 C12 C30 116.6(4) . . ?
C16 C13 C24 122.4(5) . . ?
C41 C13 C16 118.0(5) . . ?
C41 C13 C24 119.6(5) . . ?
C4 C14 C1 122.5(4) . . ?
C4 C14 C6 119.1(4) . . ?
C6 C14 C1 118.4(4) . . ?
C28 C15 H15 119.5 . . ?
C28 C15 C38 121.0(5) . . ?
C38 C15 H15 119.5 . . ?
O2 C16 C13 117.2(5) . . ?
O2 C16 C39 122.1(5) . . ?
C39 C16 C13 120.4(5) . . ?
O3 C17 O12 123.4(5) . . ?
O3 C17 C35 120.0(4) . . ?
O12 C17 C35 116.6(4) . . ?
C9 C18 C20 120.7(4) . . ?
C9 C18 C23 120.3(4) . . ?
C20 C18 C23 119.0(4) . . ?
N2 C19 H19 125.2 . . ?
C34 C19 N2 109.6(4) . . ?
C34 C19 H19 125.2 . . ?
C18 C20 H20 120.5 . . ?
C35 C20 C18 119.0(4) . . ?
C35 C20 H20 120.5 . . ?
O5 C21 C12 123.6(4) . . ?
O5 C21 C33 116.0(4) . . ?
C12 C21 C33 120.3(4) . . ?
C10 C22 H22 119.8 . . ?
C10 C22 C35 120.3(4) . . ?
C35 C22 H22 119.8 . . ?
O8 C23 C18 118.8(5) . . ?
O16 C23 O8 124.1(4) . . ?
O16 C23 C18 117.1(4) . . ?
O13 C24 Cd4 60.5(3) . 1_645 ?
O13 C24 O15 119.9(5) . . ?
O13 C24 C13 118.9(5) . . ?
O15 C24 Cd4 59.4(3) . 1_645 ?
O15 C24 C13 121.1(5) . . ?
C13 C24 Cd4 178.5(4) . 1_645 ?
N1 C25 H25 123.8 . . ?
N4 C25 N1 112.5(5) . . ?
N4 C25 H25 123.8 . . ?
N1 C26 H26 126.5 . . ?
C36 C26 N1 107.1(4) . . ?
C36 C26 H26 126.5 . . ?
C11 C27 H27 120.8 . . ?
C28 C27 C11 118.4(5) . . ?
C28 C27 H27 120.8 . . ?
C15 C28 N3 119.9(4) . . ?
C15 C28 C27 121.5(5) . . ?
C27 C28 N3 118.7(4) . . ?
C11 C29 H29 120.0 . . ?
C11 C29 C38 120.0(4) . . ?
C38 C29 H29 120.0 . . ?
O1 C30 Cd3 60.8(2) . . ?
O1 C30 C12 118.7(4) . . ?
O11 C30 Cd3 61.8(2) . . ?
O11 C30 O1 122.5(4) . . ?
O11 C30 C12 118.8(4) . . ?
C12 C30 Cd3 178.6(3) . . ?
C12 C31 H31 118.8 . . ?
C40 C31 C12 122.4(5) . . ?
C40 C31 H31 118.8 . . ?
C33 C32 H32 119.9 . . ?
C40 C32 H32 119.9 . . ?
C40 C32 C33 120.2(5) . . ?
C21 C33 C32 119.4(5) . . ?
C21 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
N3 C34 H34 127.1 . . ?
C19 C34 N3 105.8(4) . . ?
C19 C34 H34 127.1 . . ?
C20 C35 C17 120.6(4) . . ?
C22 C35 C17 119.2(4) . . ?
C22 C35 C20 120.1(4) . . ?
N4 C36 H36 125.4 . . ?
C26 C36 N4 109.3(4) . . ?
C26 C36 H36 125.4 . . ?
C41 C37 H37 120.3 . . ?
C41 C37 C42 119.4(5) . . ?
C42 C37 H37 120.3 . . ?
C15 C38 C29 118.1(5) . . ?
C15 C38 C43 121.1(5) . . ?
C29 C38 C43 120.8(5) . . ?
C16 C39 H39 119.8 . . ?
C42 C39 C16 120.4(5) . . ?
C42 C39 H39 119.8 . . ?
C31 C40 C32 119.5(5) . . ?
C31 C40 H40 120.3 . . ?
C32 C40 H40 120.3 . . ?
C13 C41 H41 119.1 . . ?
C37 C41 C13 121.7(5) . . ?
C37 C41 H41 119.1 . . ?
C37 C42 H42 120.0 . . ?
C39 C42 C37 120.0(5) . . ?
C39 C42 H42 120.0 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O8 C23 O16 131.1(5) . . . . ?
Cd1 O8 C23 C18 -48.7(6) . . . . ?
Cd1 N4 C25 N1 177.3(3) . . . . ?
Cd1 N4 C36 C26 -177.3(3) . . . . ?
Cd2 O4 C1 O10 1.8(5) 1_545 . . . ?
Cd2 O4 C1 C14 -175.0(3) 1_545 . . . ?
Cd2 O6 C3 O7 -11.3(4) . . . . ?
Cd2 O6 C3 C8 164.6(4) . . . . ?
Cd2 O7 C3 O6 13.4(5) . . . . ?
Cd2 O7 C3 C8 -162.6(3) . . . . ?
Cd2 O10 C1 O4 -1.6(4) 1_545 . . . ?
Cd2 O10 C1 C14 175.2(4) 1_545 . . . ?
Cd2 N2 C2 N3 170.3(3) . . . . ?
Cd2 N2 C19 C34 -170.1(3) . . . . ?
Cd2 C3 C8 C4 126.5(10) . . . . ?
Cd2 C3 C8 C7 -49.9(13) . . . . ?
Cd3 O1 C30 O11 -1.8(5) . . . . ?
Cd3 O1 C30 C12 178.5(4) . . . . ?
Cd3 O10 C1 O4 160.5(4) 1_455 . . . ?
Cd3 O10 C1 C14 -22.7(8) 1_455 . . . ?
Cd3 O11 C30 O1 1.7(5) . . . . ?
Cd3 O11 C30 C12 -178.6(4) . . . . ?
Cd4 O3 C17 O12 75.2(6) 2_576 . . . ?
Cd4 O3 C17 C35 -107.1(4) 2_576 . . . ?
Cd4 O12 C17 O3 20.7(6) 1_655 . . . ?
Cd4 O12 C17 C35 -157.2(3) 1_655 . . . ?
Cd4 O13 C24 O15 0.3(5) 1_645 . . . ?
Cd4 O13 C24 C13 178.4(4) 1_645 . . . ?
Cd4 O15 C24 O13 -0.3(5) 1_645 . . . ?
Cd4 O15 C24 C13 -178.4(4) 1_645 . . . ?
Cd4 O16 C23 O8 5.3(6) . . . . ?
Cd4 O16 C23 C18 -174.9(3) . . . . ?
O2 C10 C22 C35 -180.0(4) . . . . ?
O2 C16 C39 C42 -173.8(5) . . . . ?
O3 C17 C35 C20 6.0(7) . . . . ?
O3 C17 C35 C22 -171.0(4) . . . . ?
O4 C1 C14 C4 -160.2(4) . . . . ?
O4 C1 C14 C6 20.9(6) . . . . ?
O5 C5 C6 C14 -178.6(4) . . . . ?
O5 C5 C7 C8 -179.9(4) . . . . ?
O5 C21 C33 C32 -175.3(4) . . . . ?
O6 C3 C8 C4 3.1(6) . . . . ?
O6 C3 C8 C7 -173.3(4) . . . . ?
O7 C3 C8 C4 179.2(4) . . . . ?
O7 C3 C8 C7 2.8(6) . . . . ?
O10 C1 C14 C4 23.1(6) . . . . ?
O10 C1 C14 C6 -155.9(4) . . . . ?
O12 C17 C35 C20 -176.0(4) . . . . ?
O12 C17 C35 C22 7.0(7) . . . . ?
N1 C11 C27 C28 178.5(4) . . . . ?
N1 C11 C29 C38 -178.0(4) . . . . ?
N1 C26 C36 N4 0.6(5) . . . . ?
N2 C19 C34 N3 -0.4(6) . . . . ?
C2 N2 C19 C34 0.2(6) . . . . ?
C2 N3 C28 C15 -47.1(7) . . . . ?
C2 N3 C28 C27 134.5(5) . . . . ?
C2 N3 C34 C19 0.4(5) . . . . ?
C5 O5 C21 C12 85.6(6) . . . . ?
C5 O5 C21 C33 -98.3(5) . . . . ?
C5 C6 C14 C1 176.3(4) . . . . ?
C5 C6 C14 C4 -2.6(7) . . . . ?
C5 C7 C8 C3 176.2(4) . . . . ?
C5 C7 C8 C4 -0.3(6) . . . . ?
C6 C5 C7 C8 -1.2(7) . . . . ?
C7 C5 C6 C14 2.7(7) . . . . ?
C8 C4 C14 C1 -177.8(4) . . . . ?
C8 C4 C14 C6 1.1(6) . . . . ?
C9 C10 C22 C35 3.3(8) . . . . ?
C9 C18 C20 C35 2.4(7) . . . . ?
C9 C18 C23 O8 -36.1(6) . . . . ?
C9 C18 C23 O16 144.1(5) . . . . ?
C10 O2 C16 C13 132.5(5) . . . . ?
C10 O2 C16 C39 -54.1(7) . . . . ?
C10 C9 C18 C20 -0.9(7) . . . . ?
C10 C9 C18 C23 -179.1(4) . . . . ?
C10 C22 C35 C17 175.2(5) . . . . ?
C10 C22 C35 C20 -1.8(7) . . . . ?
C11 N1 C25 N4 177.3(4) . . . . ?
C11 N1 C26 C36 -178.1(4) . . . . ?
C11 C27 C28 N3 179.3(5) . . . . ?
C11 C27 C28 C15 1.0(8) . . . . ?
C11 C29 C38 C15 -2.0(7) . . . . ?
C11 C29 C38 C43 178.4(5) . . . . ?
C12 C21 C33 C32 0.9(7) . . . . ?
C12 C31 C40 C32 -1.0(8) . . . . ?
C13 C16 C39 C42 -0.6(7) . . . . ?
C14 C4 C8 C3 -176.1(4) . . . . ?
C14 C4 C8 C7 0.3(7) . . . . ?
C16 O2 C10 C9 -30.5(7) . . . . ?
C16 O2 C10 C22 152.9(5) . . . . ?
C16 C13 C24 O13 144.5(5) . . . . ?
C16 C13 C24 O15 -37.4(7) . . . . ?
C16 C13 C41 C37 3.1(7) . . . . ?
C16 C39 C42 C37 1.4(8) . . . . ?
C18 C9 C10 O2 -178.4(4) . . . . ?
C18 C9 C10 C22 -1.9(7) . . . . ?
C18 C20 C35 C17 -178.0(4) . . . . ?
C18 C20 C35 C22 -1.0(7) . . . . ?
C19 N2 C2 N3 0.0(5) . . . . ?
C20 C18 C23 O8 145.7(5) . . . . ?
C20 C18 C23 O16 -34.1(7) . . . . ?
C21 O5 C5 C6 163.2(4) . . . . ?
C21 O5 C5 C7 -18.1(6) . . . . ?
C21 C12 C30 O1 6.2(7) . . . . ?
C21 C12 C30 O11 -173.5(4) . . . . ?
C21 C12 C31 C40 -0.1(7) . . . . ?
C23 C18 C20 C35 -179.4(4) . . . . ?
C24 C13 C16 O2 -6.0(7) . . . . ?
C24 C13 C16 C39 -179.6(4) . . . . ?
C24 C13 C41 C37 -178.9(5) . . . . ?
C25 N1 C11 C27 -148.5(5) . . . . ?
C25 N1 C11 C29 31.2(7) . . . . ?
C25 N1 C26 C36 0.2(5) . . . . ?
C25 N4 C36 C26 -1.2(6) . . . . ?
C26 N1 C11 C27 29.5(7) . . . . ?
C26 N1 C11 C29 -150.9(5) . . . . ?
C26 N1 C25 N4 -1.0(6) . . . . ?
C27 C11 C29 C38 1.7(8) . . . . ?
C28 N3 C2 N2 -178.8(4) . . . . ?
C28 N3 C34 C19 178.9(5) . . . . ?
C28 C15 C38 C29 1.9(8) . . . . ?
C28 C15 C38 C43 -178.5(5) . . . . ?
C29 C11 C27 C28 -1.2(7) . . . . ?
C30 C12 C21 O5 -2.7(7) . . . . ?
C30 C12 C21 C33 -178.6(4) . . . . ?
C30 C12 C31 C40 178.7(4) . . . . ?
C31 C12 C21 O5 176.1(4) . . . . ?
C31 C12 C21 C33 0.2(7) . . . . ?
C31 C12 C30 O1 -172.5(4) . . . . ?
C31 C12 C30 O11 7.8(6) . . . . ?
C33 C32 C40 C31 2.1(8) . . . . ?
C34 N3 C2 N2 -0.3(5) . . . . ?
C34 N3 C28 C15 134.6(5) . . . . ?
C34 N3 C28 C27 -43.7(7) . . . . ?
C36 N4 C25 N1 1.3(6) . . . . ?
C38 C15 C28 N3 -179.7(5) . . . . ?
C38 C15 C28 C27 -1.4(8) . . . . ?
C40 C32 C33 C21 -2.1(8) . . . . ?
C41 C13 C16 O2 171.9(4) . . . . ?
C41 C13 C16 C39 -1.6(7) . . . . ?
C41 C13 C24 O13 -33.4(7) . . . . ?
C41 C13 C24 O15 144.7(5) . . . . ?
C41 C37 C42 C39 0.0(8) . . . . ?
C42 C37 C41 C13 -2.3(8) . . . . ?

_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_mo_20180474-zghy-15_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1874270'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Cd3 N4 O18'
_chemical_formula_sum            'C40 H36 Cd3 N4 O18'
_chemical_formula_weight         1197.93
_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      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                   9.7767(8)
_cell_length_b                   10.1909(8)
_cell_length_c                   12.5613(10)
_cell_angle_alpha                66.9050(10)
_cell_angle_beta                 74.382(2)
_cell_angle_gamma                71.258(2)
_cell_volume                     1075.35(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.073
_cell_measurement_theta_min      2.231
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0576 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8491. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8198
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_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                3777
_reflns_number_total             4171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.053
_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)+(0.0337P)²+0.3118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O6-H6B
 0.84 with sigma of 0.02
 H6B-H6A
 1.46 with sigma of 0.02
 O5-H5A
 0.84 with sigma of 0.02
 O5-H5B
 0.84 with sigma of 0.02
3. Rigid bond restraints
 O1, Cd1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9, Cd1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O1 \\sim Cd1: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Cd1 \\sim O9: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Rotating group:
 O6(H6A)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C11(H11), C17(H17), C6(H6), C16(H16), C19(H19), C3(H3),
 C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61557(2) 0.71714(2) 0.64194(2) 0.01371(8) Uani 1 1 d . U . . .
Cd2 Cd 0.5000 0.5000 0.5000 0.01526(8) Uani 1 2 d S TU P . .
O2 O 0.5833(2) 0.4392(2) 0.66755(18) 0.0195(4) Uani 1 1 d . U . . .
O7 O 1.1586(2) -0.0073(2) 0.75476(19) 0.0195(4) Uani 1 1 d . U . . .
O6 O 0.3697(2) 0.8579(2) 0.58053(19) 0.0222(5) Uani 1 1 d D U . . .
H6A H 0.3812 0.9163 0.5082 0.033 Uiso 1 1 d DGR . . . .
O4 O 0.6185(2) -0.0493(2) 0.64624(19) 0.0226(5) Uani 1 1 d . U . . .
O1 O 0.7787(2) 0.4846(2) 0.6878(2) 0.0251(5) Uani 1 1 d . U . . .
O5 O 0.7061(2) 0.3869(3) 0.4057(2) 0.0270(5) Uani 1 1 d D U . . .
H5A H 0.713(4) 0.305(3) 0.407(3) 0.040 Uiso 1 1 d DR . . . .
O3 O 0.8003(2) -0.2361(2) 0.7134(2) 0.0273(5) Uani 1 1 d . U . . .
O9 O 1.4057(2) 0.3044(2) 0.5499(2) 0.0292(5) Uani 1 1 d . U . . .
O8 O 1.2595(3) 0.1829(3) 0.54817(19) 0.0307(5) Uani 1 1 d . U . . .
N1 N 0.4644(3) 0.6681(3) 0.8163(2) 0.0207(5) Uani 1 1 d . U . . .
N2 N 0.2921(3) 0.5897(3) 0.9607(2) 0.0266(6) Uani 1 1 d . U . . .
C8 C 1.0162(3) 0.0492(3) 0.7321(2) 0.0159(6) Uani 1 1 d . U . . .
C9 C 0.9546(3) -0.0460(3) 0.7169(2) 0.0165(6) Uani 1 1 d . U . . .
H9 H 1.0093 -0.1433 0.7217 0.020 Uiso 1 1 calc R . . . .
C13 C 0.9389(3) 0.1926(3) 0.7227(3) 0.0161(6) Uani 1 1 d . U . . .
H13 H 0.9827 0.2569 0.7327 0.019 Uiso 1 1 calc R . . . .
C7 C 1.2093(3) 0.0669(3) 0.8036(3) 0.0175(6) Uani 1 1 d . U . . .
C12 C 0.7969(3) 0.2414(3) 0.6987(2) 0.0152(6) Uani 1 1 d . U . . .
C15 C 0.7150(3) 0.3989(3) 0.6837(2) 0.0152(6) Uani 1 1 d . U . . .
C1 C 1.3179(3) 0.2234(3) 0.6031(3) 0.0184(6) Uani 1 1 d . U . . .
C14 C 0.7402(3) -0.1006(3) 0.6830(3) 0.0183(6) Uani 1 1 d . U . . .
C11 C 0.7327(3) 0.1465(3) 0.6845(3) 0.0168(6) Uani 1 1 d . U . . .
H11 H 0.6355 0.1799 0.6681 0.020 Uiso 1 1 calc R . . . .
C10 C 0.8110(3) 0.0032(3) 0.6942(2) 0.0146(6) Uani 1 1 d . U . . .
C2 C 1.2868(3) 0.1733(3) 0.7344(3) 0.0173(6) Uani 1 1 d . U . . .
C17 C 0.4565(4) 0.7167(4) 0.9056(3) 0.0285(7) Uani 1 1 d . U . . .
H17 H 0.5157 0.7751 0.9048 0.034 Uiso 1 1 calc R . . . .
C6 C 1.1841(3) 0.0243(4) 0.9248(3) 0.0296(7) Uani 1 1 d . U . . .
H6 H 1.1282 -0.0462 0.9700 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3643(3) 0.5927(4) 0.8523(3) 0.0282(7) Uani 1 1 d . U . . .
H16 H 0.3451 0.5460 0.8074 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0584(3) 0.5413(4) 0.9626(3) 0.0364(8) Uani 1 1 d . U . . .
H20A H 0.1038 0.5087 0.8937 0.044 Uiso 1 1 calc R . . . .
H20B H 0.0120 0.6479 0.9335 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3511(4) 0.6686(4) 0.9953(3) 0.0329(8) Uani 1 1 d . U . . .
H19 H 0.3235 0.6862 1.0679 0.039 Uiso 1 1 calc R . . . .
C3 C 1.3408(3) 0.2335(4) 0.7932(3) 0.0274(7) Uani 1 1 d . U . . .
H3 H 1.3932 0.3073 0.7488 0.033 Uiso 1 1 calc R . . . .
C4 C 1.3192(4) 0.1878(5) 0.9139(3) 0.0395(9) Uani 1 1 d . U . . .
H4 H 1.3592 0.2280 0.9518 0.047 Uiso 1 1 calc R . . . .
C18 C 0.1750(4) 0.5159(4) 1.0305(3) 0.0396(9) Uani 1 1 d . U . . .
H18A H 0.1292 0.5511 1.0980 0.048 Uiso 1 1 calc R . . . .
H18B H 0.2182 0.4089 1.0620 0.048 Uiso 1 1 calc R . . . .
C5 C 1.2400(4) 0.0839(5) 0.9801(3) 0.0398(9) Uani 1 1 d . U . . .
H5 H 1.2241 0.0537 1.0633 0.048 Uiso 1 1 calc R . . . .
H6B H 0.315(4) 0.899(4) 0.628(2) 0.055(14) Uiso 1 1 d D . . . .
H5B H 0.789(2) 0.383(4) 0.406(4) 0.045(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.519(2) . ?
Cd1 O4 2.411(2) 1_565 ?
Cd1 O1 2.342(2) . ?
Cd1 O3 2.461(2) 1_565 ?
Cd1 O9 2.572(2) 2_766 ?
Cd1 O8 2.357(2) 2_766 ?
Cd1 N1 2.259(2) . ?
Cd2 O2 2.248(2) . ?
Cd2 O2 2.248(2) 2_666 ?
Cd2 O5 2.255(2) . ?
Cd2 O5 2.255(2) 2_666 ?
Cd2 O9 2.259(2) 2_766 ?
Cd2 O9 2.259(2) 1_455 ?
O2 C15 1.267(3) . ?
O7 C8 1.386(3) . ?
O7 C7 1.400(3) . ?
O4 Cd1 2.412(2) 1_545 ?
O4 C14 1.268(3) . ?
O1 C15 1.247(3) . ?
O3 Cd1 2.461(2) 1_545 ?
O3 C14 1.259(3) . ?
O9 Cd1 2.572(2) 2_766 ?
O9 Cd2 2.259(2) 1_655 ?
O9 C1 1.257(4) . ?
O8 Cd1 2.357(2) 2_766 ?
O8 C1 1.250(4) . ?
N1 C17 1.369(4) . ?
N1 C16 1.314(4) . ?
N2 C16 1.349(4) . ?
N2 C19 1.369(4) . ?
N2 C18 1.463(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.387(4) . ?
C9 C10 1.398(4) . ?
C13 C12 1.389(4) . ?
C7 C2 1.392(4) . ?
C7 C6 1.384(4) . ?
C12 C15 1.508(4) . ?
C12 C11 1.395(4) . ?
C1 C2 1.498(4) . ?
C14 C10 1.502(4) . ?
C11 C10 1.388(4) . ?
C2 C3 1.406(4) . ?
C17 C19 1.356(5) . ?
C6 C5 1.378(5) . ?
C20 C20 1.522(6) 2_567 ?
C20 C18 1.502(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.378(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cd1 O9 67.96(7) . 2_766 ?
O4 Cd1 O6 82.94(7) 1_565 . ?
O4 Cd1 O3 53.85(7) 1_565 1_565 ?
O4 Cd1 O9 119.96(7) 1_565 2_766 ?
O1 Cd1 O6 144.04(7) . . ?
O1 Cd1 O4 132.96(7) . 1_565 ?
O1 Cd1 O3 79.21(7) . 1_565 ?
O1 Cd1 O9 90.30(7) . 2_766 ?
O1 Cd1 O8 96.61(8) . 2_766 ?
O3 Cd1 O6 136.30(7) 1_565 . ?
O3 Cd1 O9 136.01(7) 1_565 2_766 ?
O8 Cd1 O6 92.10(8) 2_766 . ?
O8 Cd1 O4 79.18(8) 2_766 1_565 ?
O8 Cd1 O3 86.32(8) 2_766 1_565 ?
O8 Cd1 O9 52.31(7) 2_766 2_766 ?
N1 Cd1 O6 78.61(8) . . ?
N1 Cd1 O4 92.30(8) . 1_565 ?
N1 Cd1 O1 95.20(8) . . ?
N1 Cd1 O3 95.32(8) . 1_565 ?
N1 Cd1 O9 128.33(8) . 2_766 ?
N1 Cd1 O8 168.17(9) . 2_766 ?
O2 Cd2 O2 180.0 . 2_666 ?
O2 Cd2 O5 82.95(8) 2_666 . ?
O2 Cd2 O5 97.05(8) 2_666 2_666 ?
O2 Cd2 O5 82.95(8) . 2_666 ?
O2 Cd2 O5 97.05(8) . . ?
O2 Cd2 O9 81.90(8) . 2_766 ?
O2 Cd2 O9 81.90(8) 2_666 1_455 ?
O2 Cd2 O9 98.10(8) . 1_455 ?
O2 Cd2 O9 98.10(8) 2_666 2_766 ?
O5 Cd2 O5 180.0 . 2_666 ?
O5 Cd2 O9 89.74(8) 2_666 2_766 ?
O5 Cd2 O9 90.26(8) 2_666 1_455 ?
O5 Cd2 O9 90.26(8) . 2_766 ?
O5 Cd2 O9 89.74(8) . 1_455 ?
O9 Cd2 O9 180.00(13) 2_766 1_455 ?
C15 O2 Cd2 128.02(19) . . ?
C8 O7 C7 117.3(2) . . ?
C14 O4 Cd1 93.02(17) . 1_545 ?
C15 O1 Cd1 105.98(16) . . ?
C14 O3 Cd1 90.96(17) . 1_545 ?
Cd2 O9 Cd1 107.11(9) 1_655 2_766 ?
C1 O9 Cd1 88.07(18) . 2_766 ?
C1 O9 Cd2 157.1(2) . 1_655 ?
C1 O8 Cd1 98.41(18) . 2_766 ?
C17 N1 Cd1 125.9(2) . . ?
C16 N1 Cd1 128.2(2) . . ?
C16 N1 C17 105.8(3) . . ?
C16 N2 C19 106.5(3) . . ?
C16 N2 C18 127.8(3) . . ?
C19 N2 C18 125.7(3) . . ?
O7 C8 C9 115.9(2) . . ?
O7 C8 C13 123.0(2) . . ?
C13 C8 C9 121.1(2) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C13 C12 119.5(3) . . ?
C2 C7 O7 121.9(3) . . ?
C6 C7 O7 116.5(3) . . ?
C6 C7 C2 121.5(3) . . ?
C13 C12 C15 119.5(2) . . ?
C13 C12 C11 120.1(2) . . ?
C11 C12 C15 120.4(2) . . ?
O2 C15 C12 118.4(2) . . ?
O1 C15 O2 122.4(3) . . ?
O1 C15 C12 119.2(2) . . ?
O9 C1 C2 118.7(3) . . ?
O8 C1 O9 121.0(3) . . ?
O8 C1 C2 120.3(3) . . ?
O4 C14 C10 118.8(3) . . ?
O3 C14 O4 121.6(3) . . ?
O3 C14 C10 119.5(3) . . ?
C10 C11 C12 119.9(2) . . ?
C9 C10 C14 119.8(2) . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 C14 119.9(2) . . ?
C7 C2 C1 124.0(3) . . ?
C7 C2 C3 117.1(3) . . ?
C3 C2 C1 119.0(3) . . ?
C19 C17 N1 109.5(3) . . ?
C5 C6 C7 120.1(3) . . ?
N1 C16 N2 111.6(3) . . ?
C18 C20 C20 111.7(4) . 2_567 ?
C17 C19 N2 106.6(3) . . ?
C4 C3 C2 121.3(3) . . ?
C3 C4 C5 120.4(3) . . ?
N2 C18 C20 113.5(3) . . ?
C6 C5 C4 119.6(3) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 75 21 ' '

_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_zz
_database_code_depnum_ccdc_archive 'CCDC 1874271'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_audit_creation_date             2018-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H22 Cd N4 O8'
_chemical_formula_sum            'C33 H22 Cd N4 O8'
_chemical_formula_weight         714.94
_chemical_absolute_configuration .
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6398(8)
_cell_length_b                   12.1917(11)
_cell_length_c                   25.562(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3004.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.371
_cell_measurement_theta_min      2.647
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0730 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.8868. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16611
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.116
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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         0.762
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5150
_reflns_number_total             5868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.001
_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)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-C1 \\sim O2-C1
 with sigma of 0.02
 O2-C1 \\sim O3-C1
 with sigma of 0.02
 C4-C2AA \\sim C4-C0AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O8) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O10(0.5) H10(0.5) O9(0.5) O2(0.4) O3(0.6) O8(0.5) H8(0.5) O11(0.5)
 C0AA(0.5) C2AA(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
6.b Idealised tetrahedral OH refined as rotating group:
 O10(H10), O8(H8)
;
_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 0.58206(4) 0.90467(3) 0.71006(2) 0.03251(11) Uani 1 1 d . U . . .
O10 O -0.0208(12) 0.8270(9) 0.4519(4) 0.052(3) Uani 0.5 1 d . U P A 2
H10 H -0.0329 0.7757 0.4305 0.079 Uiso 0.5 1 calc GR . P A 2
O9 O 0.1836(13) 0.7461(10) 0.4634(4) 0.077(4) Uani 0.5 1 d . U P A 2
O1 O 0.3783(4) 0.9435(3) 0.67745(16) 0.0541(12) Uani 1 1 d . U . . .
O2 O 0.4313(13) 0.8096(8) 0.6251(4) 0.047(3) Uani 0.4 1 d D U P B 1
O3 O 0.4863(8) 0.8618(6) 0.6138(3) 0.0449(18) Uani 0.6 1 d D U P B 2
O4 O 1.2058(4) 0.4429(4) 0.52971(16) 0.0562(12) Uani 1 1 d . U . . .
O8 O 0.0948(13) 0.7355(8) 0.4739(4) 0.053(2) Uani 0.5 1 d . U P C 1
H8 H 0.1145 0.7300 0.4420 0.079 Uiso 0.5 1 calc GR . P C 1
O11 O -0.0613(13) 0.8628(9) 0.4568(5) 0.053(3) Uani 0.5 1 d . U P C 1
O5 O -0.0613(4) 1.1014(4) 0.60524(15) 0.0542(10) Uani 1 1 d . U . . .
O6 O -0.2121(4) 0.9764(3) 0.67830(18) 0.0553(12) Uani 1 1 d . U . . .
O7 O -0.3471(4) 1.0939(3) 0.71881(15) 0.0455(9) Uani 1 1 d . U . . .
N1 N 0.6814(5) 0.7399(3) 0.70465(18) 0.0361(10) Uani 1 1 d . U . . .
N2 N 0.8255(5) 0.6221(3) 0.66915(17) 0.0348(11) Uani 1 1 d . U . . .
N3 N 1.0195(5) 0.1588(3) 0.37397(17) 0.0375(11) Uani 1 1 d . U . . .
N4 N 0.9674(4) 0.0969(3) 0.29606(16) 0.0361(10) Uani 1 1 d . U . . .
C0AA C 0.0273(16) 0.8288(11) 0.4822(6) 0.042(3) Uani 0.5 1 d D U P C 1
C1 C 0.3711(6) 0.8980(5) 0.6343(2) 0.0430(13) Uani 1 1 d D U . . .
C2AA C 0.0979(16) 0.8102(10) 0.4784(4) 0.039(3) Uani 0.5 1 d D U P A 2
C2 C 0.2431(6) 0.9182(4) 0.60265(19) 0.0374(12) Uani 1 1 d . U . . .
C3 C 0.2169(7) 0.8620(4) 0.5569(2) 0.0506(16) Uani 1 1 d . U . . .
H3 H 0.2811 0.8089 0.5445 0.061 Uiso 1 1 calc R . . . .
C4 C 0.0961(8) 0.8834(4) 0.5288(2) 0.0499(15) Uani 1 1 d D U . . .
C5 C 0.0033(7) 0.9636(5) 0.5463(2) 0.0473(15) Uani 1 1 d . U . . .
H5 H -0.0792 0.9784 0.5272 0.057 Uiso 1 1 calc R . . . .
C6 C 0.0327(6) 1.0210(5) 0.5913(2) 0.0406(13) Uani 1 1 d . U . . .
C7 C 0.1492(6) 0.9973(4) 0.6204(2) 0.0369(13) Uani 1 1 d . U . . .
H7 H 0.1657 1.0347 0.6524 0.044 Uiso 1 1 calc R . . . .
C8 C -0.0367(6) 1.1650(5) 0.6495(3) 0.0442(14) Uani 1 1 d . U . . .
C9 C -0.1131(6) 1.2336(4) 0.7325(2) 0.0491(16) Uani 1 1 d . U . . .
H9 H -0.1777 1.2329 0.7605 0.059 Uiso 1 1 calc R . . . .
C10 C -0.1270(6) 1.1583(4) 0.6915(2) 0.0390(14) Uani 1 1 d . U . . .
C11 C -0.0047(7) 1.3099(5) 0.7325(3) 0.0600(18) Uani 1 1 d . U . . .
H11 H 0.0067 1.3591 0.7610 0.072 Uiso 1 1 calc R . . . .
C12 C 0.0843(8) 1.3128(5) 0.6911(3) 0.0659(18) Uani 1 1 d . U . . .
H12 H 0.1580 1.3645 0.6910 0.079 Uiso 1 1 calc R . . . .
C13 C 0.0696(7) 1.2425(5) 0.6496(3) 0.0611(17) Uani 1 1 d . U . . .
H13 H 0.1318 1.2466 0.6208 0.073 Uiso 1 1 calc R . . . .
C14 C -0.2369(6) 1.0704(4) 0.6961(2) 0.0368(13) Uani 1 1 d . U . . .
C16 C 0.6799(6) 0.6452(4) 0.7340(2) 0.0406(14) Uani 1 1 d . U . . .
H16 H 0.6255 0.6330 0.7644 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7688(6) 0.5725(4) 0.7121(2) 0.0425(13) Uani 1 1 d . U . . .
H17 H 0.7882 0.5005 0.7244 0.051 Uiso 1 1 calc R . . . .
C18 C 0.7710(6) 0.7226(4) 0.6666(2) 0.0413(14) Uani 1 1 d . U . . .
H18 H 0.7939 0.7752 0.6406 0.050 Uiso 1 1 calc R . . . .
C19 C 0.9217(6) 0.5761(4) 0.6330(2) 0.0374(12) Uani 1 1 d . U . . .
C20 C 0.8874(6) 0.4822(5) 0.6063(2) 0.0443(15) Uani 1 1 d . U . . .
H20 H 0.8000 0.4485 0.6122 0.053 Uiso 1 1 calc R . . . .
C21 C 0.9787(6) 0.4364(5) 0.5709(2) 0.0487(16) Uani 1 1 d . U . . .
H21 H 0.9551 0.3709 0.5529 0.058 Uiso 1 1 calc R . . . .
C22 C 1.1051(6) 0.4871(4) 0.5620(2) 0.0402(13) Uani 1 1 d . U . . .
C23 C 1.1390(6) 0.5820(5) 0.5878(2) 0.0482(15) Uani 1 1 d . U . . .
H23 H 1.2252 0.6170 0.5810 0.058 Uiso 1 1 calc R . . . .
C24 C 1.0482(6) 0.6267(4) 0.6235(2) 0.0472(16) Uani 1 1 d . U . . .
H24 H 1.0721 0.6921 0.6415 0.057 Uiso 1 1 calc R . . . .
C25 C 1.1576(7) 0.3710(5) 0.4907(2) 0.0469(15) Uani 1 1 d . U . . .
C26 C 1.0929(7) 0.4134(5) 0.4475(2) 0.0506(14) Uani 1 1 d . U . . .
H26 H 1.0807 0.4903 0.4441 0.061 Uiso 1 1 calc R . . . .
C27 C 1.0454(7) 0.3429(4) 0.4089(2) 0.0463(16) Uani 1 1 d . U . . .
H27 H 0.9982 0.3706 0.3791 0.056 Uiso 1 1 calc R . . . .
C28 C 1.0682(7) 0.2314(4) 0.41455(19) 0.0382(13) Uani 1 1 d . U . . .
C29 C 1.1354(7) 0.1901(5) 0.4574(2) 0.0489(16) Uani 1 1 d . U . . .
H29 H 1.1502 0.1134 0.4608 0.059 Uiso 1 1 calc R . . . .
C30 C 1.1818(7) 0.2613(6) 0.4960(3) 0.0513(16) Uani 1 1 d . U . . .
H30 H 1.2298 0.2340 0.5257 0.062 Uiso 1 1 calc R . . . .
C31 C 0.9641(7) 0.0551(4) 0.3809(2) 0.0506(18) Uani 1 1 d . U . . .
H31 H 0.9511 0.0175 0.4130 0.061 Uiso 1 1 calc R . . . .
C32 C 0.9326(7) 0.0187(4) 0.3330(2) 0.0468(15) Uani 1 1 d . U . . .
H32 H 0.8922 -0.0506 0.3255 0.056 Uiso 1 1 calc R . . . .
C33 C 1.0206(6) 0.1787(4) 0.3226(2) 0.0341(12) Uani 1 1 d . U . . .
H33 H 1.0556 0.2440 0.3072 0.041 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 O1 2.185(4) . ?
Cd1 O6 2.316(4) 1_655 ?
Cd1 O7 2.416(4) 1_655 ?
Cd1 N1 2.230(4) . ?
Cd1 N4 2.249(4) 2_665 ?
Cd1 C14 2.694(5) 1_655 ?
O10 H10 0.8400 . ?
O10 C2AA 1.346(17) . ?
O9 C2AA 1.200(17) . ?
O1 C1 1.237(6) . ?
O2 C1 1.247(11) . ?
O3 C1 1.304(8) . ?
O4 C22 1.383(7) . ?
O4 C25 1.407(7) . ?
O8 H8 0.8400 . ?
O8 C0AA 1.328(17) . ?
O11 C0AA 1.151(18) . ?
O5 C6 1.382(7) . ?
O5 C8 1.393(7) . ?
O6 Cd1 2.316(4) 1_455 ?
O6 C14 1.257(6) . ?
O7 Cd1 2.416(4) 1_455 ?
O7 C14 1.244(6) . ?
N1 C16 1.376(6) . ?
N1 C18 1.318(7) . ?
N2 C17 1.369(7) . ?
N2 C18 1.335(6) . ?
N2 C19 1.424(7) . ?
N3 C28 1.442(7) . ?
N3 C31 1.383(7) . ?
N3 C33 1.336(7) . ?
N4 Cd1 2.249(4) 2_664 ?
N4 C32 1.384(6) . ?
N4 C33 1.310(7) . ?
C0AA C4 1.516(14) . ?
C1 C2 1.496(7) . ?
C2AA C4 1.566(12) . ?
C2 C3 1.379(7) . ?
C2 C7 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C4 C5 1.399(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 C7 1.377(7) . ?
C7 H7 0.9500 . ?
C8 C10 1.383(8) . ?
C8 C13 1.394(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(8) . ?
C9 C11 1.399(8) . ?
C10 C14 1.511(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(9) . ?
C13 H13 0.9500 . ?
C14 Cd1 2.694(5) 1_455 ?
C16 H16 0.9500 . ?
C16 C17 1.354(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.374(7) . ?
C19 C24 1.388(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(8) . ?
C25 C30 1.364(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 C29 1.370(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.335(8) . ?
C32 H32 0.9500 . ?
C33 H33 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
O1 Cd1 O6 123.68(16) . 1_655 ?
O1 Cd1 O7 94.71(14) . 1_655 ?
O1 Cd1 N1 123.88(16) . . ?
O1 Cd1 N4 100.61(15) . 2_665 ?
O1 Cd1 C14 111.65(16) . 1_655 ?
O6 Cd1 O7 55.24(13) 1_655 1_655 ?
O6 Cd1 C14 27.76(14) 1_655 1_655 ?
O7 Cd1 C14 27.50(13) 1_655 1_655 ?
N1 Cd1 O6 87.16(15) . 1_655 ?
N1 Cd1 O7 138.13(15) . 1_655 ?
N1 Cd1 N4 98.28(16) . 2_665 ?
N1 Cd1 C14 112.92(17) . 1_655 ?
N4 Cd1 O6 121.85(15) 2_665 1_655 ?
N4 Cd1 O7 88.72(14) 2_665 1_655 ?
N4 Cd1 C14 105.86(15) 2_665 1_655 ?
C2AA O10 H10 109.5 . . ?
C1 O1 Cd1 107.1(3) . . ?
C22 O4 C25 115.7(5) . . ?
C0AA O8 H8 109.5 . . ?
C6 O5 C8 119.5(4) . . ?
C14 O6 Cd1 93.1(3) . 1_455 ?
C14 O7 Cd1 88.8(3) . 1_455 ?
C16 N1 Cd1 135.8(4) . . ?
C18 N1 Cd1 118.1(3) . . ?
C18 N1 C16 106.0(4) . . ?
C17 N2 C19 127.4(4) . . ?
C18 N2 C17 106.7(4) . . ?
C18 N2 C19 125.9(4) . . ?
C31 N3 C28 126.5(5) . . ?
C33 N3 C28 126.4(4) . . ?
C33 N3 C31 107.1(5) . . ?
C32 N4 Cd1 127.6(4) . 2_664 ?
C33 N4 Cd1 126.5(4) . 2_664 ?
C33 N4 C32 105.4(5) . . ?
O8 C0AA C4 106.7(11) . . ?
O11 C0AA O8 125.6(14) . . ?
O11 C0AA C4 127.6(13) . . ?
O1 C1 O2 122.0(7) . . ?
O1 C1 O3 117.5(5) . . ?
O1 C1 C2 117.1(5) . . ?
O2 C1 C2 115.1(7) . . ?
O3 C1 C2 122.8(5) . . ?
O10 C2AA C4 108.5(11) . . ?
O9 C2AA O10 121.6(11) . . ?
O9 C2AA C4 129.9(12) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 C7 119.9(5) . . ?
C7 C2 C1 118.2(5) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C0AA 133.5(8) . . ?
C3 C4 C2AA 107.9(8) . . ?
C3 C4 C5 120.0(5) . . ?
C5 C4 C0AA 106.2(8) . . ?
C5 C4 C2AA 131.9(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 O5 116.2(5) . . ?
C7 C6 O5 123.0(5) . . ?
C7 C6 C5 120.8(6) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.9(5) . . ?
C6 C7 H7 120.1 . . ?
O5 C8 C13 120.2(6) . . ?
C10 C8 O5 119.4(5) . . ?
C10 C8 C13 120.2(6) . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C11 120.5(6) . . ?
C11 C9 H9 119.7 . . ?
C8 C10 C9 118.8(5) . . ?
C8 C10 C14 122.9(5) . . ?
C9 C10 C14 118.3(5) . . ?
C9 C11 H11 120.4 . . ?
C12 C11 C9 119.2(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(7) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
O6 C14 Cd1 59.1(3) . 1_455 ?
O6 C14 C10 119.0(5) . . ?
O7 C14 Cd1 63.7(3) . 1_455 ?
O7 C14 O6 122.8(5) . . ?
O7 C14 C10 118.2(5) . . ?
C10 C14 Cd1 175.1(4) . 1_455 ?
N1 C16 H16 125.7 . . ?
C17 C16 N1 108.6(5) . . ?
C17 C16 H16 125.7 . . ?
N2 C17 H17 126.4 . . ?
C16 C17 N2 107.1(5) . . ?
C16 C17 H17 126.4 . . ?
N1 C18 N2 111.6(5) . . ?
N1 C18 H18 124.2 . . ?
N2 C18 H18 124.2 . . ?
C20 C19 N2 119.6(5) . . ?
C20 C19 C24 119.6(5) . . ?
C24 C19 N2 120.8(5) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(5) . . ?
C22 C21 H21 120.4 . . ?
O4 C22 C21 122.8(5) . . ?
C23 C22 O4 116.6(5) . . ?
C23 C22 C21 120.4(5) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 O4 119.1(5) . . ?
C30 C25 O4 118.9(6) . . ?
C30 C25 C26 121.9(6) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 N3 118.4(5) . . ?
C29 C28 N3 120.3(5) . . ?
C29 C28 C27 121.3(5) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 119.2(6) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N3 C31 H31 127.0 . . ?
C32 C31 N3 106.0(5) . . ?
C32 C31 H31 127.0 . . ?
N4 C32 H32 125.0 . . ?
C31 C32 N4 109.9(5) . . ?
C31 C32 H32 125.0 . . ?
N3 C33 H33 124.2 . . ?
N4 C33 N3 111.6(5) . . ?
N4 C33 H33 124.2 . . ?

_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_mo_20180651-zghy-7-1_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1874269'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;
_audit_creation_date             2018-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C232 H184 Cd12 N32 O64)'
_chemical_formula_sum            'C58 H46 Cd3 N8 O16'
_chemical_formula_weight         1448.23
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   14.0389(10)
_cell_length_b                   13.7650(9)
_cell_length_c                   28.8767(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.2410(10)
_cell_angle_gamma                90
_cell_volume                     5522.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0563 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8893. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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                5094
_reflns_number_total             5647
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.059
_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)+(0.0202P)²+8.7735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O8-H8B
 0.85 with sigma of 0.02
 H8A-H8B
 1.46 with sigma of 0.02
3.a Rotating group:
 O8(H8A)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 1.0000 0.72288(2) 0.7500 0.01428(6) Uani 1 2 d S T P . .
Cd1 Cd 0.58031(2) 0.75698(2) 0.38650(2) 0.02014(6) Uani 1 1 d . . . . .
O1 O 0.55635(14) 0.63632(15) 0.43591(6) 0.0360(5) Uani 1 1 d . . . . .
O2 O 0.65687(15) 0.66206(14) 0.50104(6) 0.0339(5) Uani 1 1 d . . . . .
O3 O 0.50676(13) 0.33685(13) 0.67214(6) 0.0282(4) Uani 1 1 d . . . . .
O4 O 0.62042(13) 0.31809(14) 0.73242(6) 0.0290(4) Uani 1 1 d . . . . .
O5 O 0.87802(14) 0.57770(14) 0.75079(6) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.91598(12) 0.64694(12) 0.68724(5) 0.0197(4) Uani 1 1 d . . . . .
O7 O 0.70476(16) 0.50701(15) 0.55518(6) 0.0424(6) Uani 1 1 d . . . . .
O8 O 0.65251(14) 0.83405(14) 0.45814(6) 0.0298(4) Uani 1 1 d D . . . .
H8A H 0.6354 0.8955 0.4588 0.045 Uiso 1 1 d DGR . . . .
N1 N 0.45099(16) 0.84827(17) 0.39078(7) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.30745(15) 0.91244(16) 0.37102(7) 0.0262(5) Uani 1 1 d . . . . .
N3 N -0.15113(16) 0.67006(17) 0.33858(7) 0.0276(5) Uani 1 1 d . . . . .
N4 N -0.27556(15) 0.70623(16) 0.37320(7) 0.0254(5) Uani 1 1 d . . . . .
C00J C 0.61051(17) 0.49865(19) 0.47989(8) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.60795(18) 0.6071(2) 0.47266(8) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.56682(19) 0.4403(2) 0.44324(8) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.5330 0.4707 0.4162 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5711(2) 0.3406(2) 0.44489(9) 0.0366(7) Uani 1 1 d . . . . .
H3 H 0.5395 0.3028 0.4197 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6219(2) 0.2958(2) 0.48357(10) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.6281 0.2271 0.4844 0.045 Uiso 1 1 calc R . . . .
C5 C 0.6640(2) 0.3511(2) 0.52116(9) 0.0326(7) Uani 1 1 d . . . . .
H5 H 0.6974 0.3200 0.5481 0.039 Uiso 1 1 calc R . . . .
C6 C 0.65761(18) 0.4507(2) 0.51964(8) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.70870(19) 0.48588(18) 0.60210(8) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.64420(18) 0.42862(18) 0.62182(8) 0.0215(5) Uani 1 1 d . . . . .
H8 H 0.5926 0.3972 0.6027 0.026 Uiso 1 1 calc R . . . .
C9 C 0.65645(17) 0.41800(17) 0.67045(8) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.72984(17) 0.46723(17) 0.69841(8) 0.0171(5) Uani 1 1 d . . . . .
H10 H 0.7376 0.4598 0.7314 0.020 Uiso 1 1 calc R . . . .
C11 C 0.79189(17) 0.52721(17) 0.67813(8) 0.0167(5) Uani 1 1 d . . . . .
C12 C 0.78256(18) 0.53344(18) 0.62985(8) 0.0212(5) Uani 1 1 d . . . . .
H12 H 0.8274 0.5708 0.6157 0.025 Uiso 1 1 calc R . . . .
C13 C 0.86697(16) 0.58679(17) 0.70776(8) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.58991(17) 0.35309(17) 0.69295(8) 0.0183(5) Uani 1 1 d . . . . .
C15 C 0.4109(2) 0.8669(2) 0.43031(9) 0.0380(7) Uani 1 1 d . . . . .
H15 H 0.4412 0.8543 0.4613 0.046 Uiso 1 1 calc R . . . .
C16 C 0.3223(2) 0.9058(2) 0.41910(9) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.2792 0.9246 0.4400 0.046 Uiso 1 1 calc R . . . .
C17 C 0.38613(19) 0.8773(2) 0.35589(9) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.3944 0.8737 0.3239 0.031 Uiso 1 1 calc R . . . .
C18 C 0.22120(19) 0.9482(2) 0.34158(10) 0.0331(6) Uani 1 1 d . . . . .
H18A H 0.2392 0.9712 0.3115 0.040 Uiso 1 1 calc R . . . .
H18B H 0.1956 1.0045 0.3572 0.040 Uiso 1 1 calc R . . . .
C19 C 0.14256(19) 0.8724(2) 0.33158(9) 0.0260(6) Uani 1 1 d . . . . .
C20 C 0.0488(2) 0.9029(2) 0.31887(9) 0.0314(6) Uani 1 1 d . . . . .
H20 H 0.0349 0.9705 0.3170 0.038 Uiso 1 1 calc R . . . .
C21 C -0.0252(2) 0.8370(2) 0.30884(10) 0.0341(7) Uani 1 1 d . . . . .
H21 H -0.0892 0.8595 0.3000 0.041 Uiso 1 1 calc R . . . .
C22 C -0.0070(2) 0.7381(2) 0.31159(9) 0.0294(6) Uani 1 1 d . . . . .
C23 C 0.0863(2) 0.7074(2) 0.32427(11) 0.0399(7) Uani 1 1 d . . . . .
H23 H 0.1000 0.6398 0.3264 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1609(2) 0.7741(2) 0.33404(12) 0.0392(7) Uani 1 1 d . . . . .
H24 H 0.2251 0.7516 0.3425 0.047 Uiso 1 1 calc R . . . .
C25 C -0.0882(2) 0.6654(2) 0.30195(10) 0.0367(7) Uani 1 1 d . . . . .
H25A H -0.1264 0.6793 0.2711 0.044 Uiso 1 1 calc R . . . .
H25B H -0.0613 0.5991 0.3009 0.044 Uiso 1 1 calc R . . . .
C26 C -0.24161(19) 0.70268(19) 0.33289(9) 0.0259(6) Uani 1 1 d . . . . .
H26 H -0.2770 0.7210 0.3036 0.031 Uiso 1 1 calc R . . . .
C27 C -0.1243(2) 0.6514(2) 0.38550(10) 0.0346(7) Uani 1 1 d . . . . .
H27 H -0.0640 0.6276 0.4002 0.042 Uiso 1 1 calc R . . . .
C28 C -0.2015(2) 0.6740(2) 0.40619(9) 0.0315(6) Uani 1 1 d . . . . .
H28 H -0.2045 0.6685 0.4387 0.038 Uiso 1 1 calc R . . . .
H8B H 0.653(3) 0.7949(17) 0.4788(10) 0.061(12) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O4 2.2538(18) 3 ?
Cd2 O4 2.2539(17) 4_656 ?
Cd2 O5 2.6340(18) 2_756 ?
Cd2 O5 2.6339(18) . ?
Cd2 O6 2.2707(15) 2_756 ?
Cd2 O6 2.2707(15) . ?
Cd1 O1 2.2459(18) . ?
Cd1 O3 2.3317(17) 5_666 ?
Cd1 O6 2.5136(16) 7_666 ?
Cd1 O8 2.4149(18) . ?
Cd1 N1 2.226(2) . ?
Cd1 N4 2.225(2) 1_655 ?
O1 C1 1.262(3) . ?
O2 C1 1.247(3) . ?
O3 Cd1 2.3316(17) 5_666 ?
O3 C14 1.254(3) . ?
O4 Cd2 2.2538(17) 3_445 ?
O4 C14 1.255(3) . ?
O5 C13 1.236(3) . ?
O6 Cd1 2.5135(16) 7_666 ?
O6 C13 1.276(3) . ?
O7 C6 1.377(3) . ?
O7 C7 1.379(3) . ?
N1 C15 1.367(3) . ?
N1 C17 1.319(3) . ?
N2 C16 1.377(3) . ?
N2 C17 1.335(3) . ?
N2 C18 1.461(3) . ?
N3 C25 1.473(3) . ?
N3 C26 1.335(3) . ?
N3 C27 1.377(3) . ?
N4 Cd1 2.225(2) 1_455 ?
N4 C26 1.320(3) . ?
N4 C28 1.379(3) . ?
C00J C1 1.507(4) . ?
C00J C2 1.398(3) . ?
C00J C6 1.405(3) . ?
C2 C3 1.375(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.374(4) . ?
C7 C8 1.383(3) . ?
C7 C12 1.381(3) . ?
C8 C9 1.398(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.506(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.384(3) . ?
C11 C13 1.502(3) . ?
C15 C16 1.351(4) . ?
C18 C19 1.516(4) . ?
C19 C20 1.381(4) . ?
C19 C24 1.378(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.376(4) . ?
C22 C25 1.513(4) . ?
C23 C24 1.390(4) . ?
C27 C28 1.346(4) . ?

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 Cd2 O4 108.88(10) 3 4_656 ?
O4 Cd2 O5 85.97(7) 4_656 . ?
O4 Cd2 O5 162.32(6) 3 . ?
O4 Cd2 O5 162.32(7) 4_656 2_756 ?
O4 Cd2 O5 85.97(7) 3 2_756 ?
O4 Cd2 O6 97.29(6) 3 2_756 ?
O4 Cd2 O6 114.11(6) 3 . ?
O4 Cd2 O6 97.29(6) 4_656 . ?
O4 Cd2 O6 114.11(6) 4_656 2_756 ?
O5 Cd2 O5 81.30(9) . 2_756 ?
O6 Cd2 O5 84.71(6) . 2_756 ?
O6 Cd2 O5 84.71(6) 2_756 . ?
O6 Cd2 O5 52.68(5) 2_756 2_756 ?
O6 Cd2 O5 52.67(5) . . ?
O6 Cd2 O6 125.18(8) 2_756 . ?
O1 Cd1 O3 86.63(7) . 5_666 ?
O1 Cd1 O6 161.88(6) . 7_666 ?
O1 Cd1 O8 82.15(7) . . ?
O3 Cd1 O6 75.44(6) 5_666 7_666 ?
O3 Cd1 O8 167.83(6) 5_666 . ?
O8 Cd1 O6 115.94(6) . 7_666 ?
N1 Cd1 O1 100.64(8) . . ?
N1 Cd1 O3 90.36(7) . 5_666 ?
N1 Cd1 O6 82.30(7) . 7_666 ?
N1 Cd1 O8 87.13(7) . . ?
N4 Cd1 O1 95.75(8) 1_655 . ?
N4 Cd1 O3 95.49(7) 1_655 5_666 ?
N4 Cd1 O6 83.64(7) 1_655 7_666 ?
N4 Cd1 O8 90.31(7) 1_655 . ?
N4 Cd1 N1 162.89(8) 1_655 . ?
C1 O1 Cd1 130.52(17) . . ?
C14 O3 Cd1 143.30(16) . 5_666 ?
C14 O4 Cd2 104.98(15) . 3_445 ?
C13 O5 Cd2 84.41(14) . . ?
Cd2 O6 Cd1 111.25(6) . 7_666 ?
C13 O6 Cd2 100.43(13) . . ?
C13 O6 Cd1 144.41(14) . 7_666 ?
C6 O7 C7 124.1(2) . . ?
C15 N1 Cd1 126.05(18) . . ?
C17 N1 Cd1 127.42(17) . . ?
C17 N1 C15 105.0(2) . . ?
C16 N2 C18 127.0(2) . . ?
C17 N2 C16 107.0(2) . . ?
C17 N2 C18 125.9(2) . . ?
C26 N3 C25 125.7(2) . . ?
C26 N3 C27 107.7(2) . . ?
C27 N3 C25 126.2(2) . . ?
C26 N4 Cd1 128.01(18) . 1_455 ?
C26 N4 C28 105.4(2) . . ?
C28 N4 Cd1 126.58(17) . 1_455 ?
C2 C00J C1 117.7(2) . . ?
C2 C00J C6 116.9(2) . . ?
C6 C00J C1 125.3(2) . . ?
O1 C1 C00J 115.6(2) . . ?
O2 C1 O1 123.7(3) . . ?
O2 C1 C00J 120.7(2) . . ?
C3 C2 C00J 122.3(2) . . ?
C2 C3 C4 119.3(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C5 C4 120.3(3) . . ?
O7 C6 C00J 117.6(2) . . ?
C5 C6 O7 121.0(2) . . ?
C5 C6 C00J 121.1(2) . . ?
O7 C7 C8 126.0(2) . . ?
O7 C7 C12 113.0(2) . . ?
C12 C7 C8 120.8(2) . . ?
C7 C8 C9 118.7(2) . . ?
C8 C9 C14 120.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 C14 119.5(2) . . ?
C11 C10 C9 120.1(2) . . ?
C10 C11 C13 121.0(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C13 119.8(2) . . ?
C7 C12 C11 120.6(2) . . ?
O5 C13 O6 122.3(2) . . ?
O5 C13 C11 119.6(2) . . ?
O6 C13 C11 118.09(19) . . ?
O3 C14 O4 122.7(2) . . ?
O3 C14 C9 119.4(2) . . ?
O4 C14 C9 117.9(2) . . ?
C16 C15 N1 110.4(2) . . ?
C15 C16 N2 105.6(2) . . ?
N1 C17 N2 111.9(2) . . ?
N2 C18 C19 113.5(2) . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 122.7(2) . . ?
C24 C19 C20 118.5(3) . . ?
C21 C20 C19 121.1(3) . . ?
C20 C21 C22 120.5(3) . . ?
C21 C22 C25 120.8(3) . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 C25 120.6(3) . . ?
C22 C23 C24 120.8(3) . . ?
C19 C24 C23 120.5(3) . . ?
N3 C25 C22 110.6(2) . . ?
N4 C26 N3 111.2(2) . . ?
C28 C27 N3 105.7(2) . . ?
C27 C28 N4 110.0(2) . . ?

_platon_squeeze_details          TITL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.448 0.067 0.047 25 6 ' '
2 0.552 0.067 0.453 24 6 ' '
3 0.948 0.433 0.547 24 6 ' '
4 0.052 0.433 0.953 24 6 ' '
5 0.945 0.570 0.049 24 6 ' '
6 0.055 0.570 0.451 23 6 ' '
7 0.445 0.930 0.549 24 6 ' '
8 0.555 0.930 0.951 23 6 ' '

_olex2_submission_special_instructions 'No special instructions were received'
