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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DG1
_database_code_depnum_ccdc_archive 'CCDC 1922213'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_DG1                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C21 Check
RESPONSE:This is due to low quality diffracting data of the complex.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT242_DG1                 
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of        C26 Check
RESPONSE:This is due to the low diffraction quality of the crystal. 
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT315_DG1                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C23A Check
RESPONSE: This is due to disordered C23 atom which was
refined isotropically without fixing hydrogen atom on it.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H37 Cd2 N4 O8'
_chemical_formula_weight         902.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9823(5)
_cell_length_b                   15.7734(5)
_cell_length_c                   17.0202(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.432(2)
_cell_angle_gamma                90
_cell_volume                     3742.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.6


_exptl_crystal_description       Linear
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70818
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         27.650
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8699
_reflns_number_gt                5848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+3.8710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     484
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0479(3) -0.2169(3) 0.8354(3) 0.0359(10) Uani 1 1 d . . . . .
C2 C 1.0697(4) -0.2842(3) 0.7753(3) 0.0435(12) Uani 1 1 d . . . . .
H2A H 1.076181 -0.256749 0.724999 0.052 Uiso 1 1 calc R U . . .
H2B H 1.130961 -0.310114 0.791715 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9948(4) -0.3534(3) 0.7640(3) 0.0457(13) Uani 1 1 d . . . . .
C4 C 0.8979(4) -0.3154(4) 0.7309(4) 0.0770(19) Uani 1 1 d . . . . .
H4A H 0.851002 -0.359741 0.723917 0.116 Uiso 1 1 calc R U . . .
H4B H 0.876778 -0.273999 0.767072 0.116 Uiso 1 1 calc R U . . .
H4C H 0.905824 -0.288857 0.681007 0.116 Uiso 1 1 calc R U . . .
C5 C 0.9784(6) -0.3970(4) 0.8416(3) 0.095(3) Uani 1 1 d . . . . .
H5A H 0.930676 -0.440422 0.832625 0.142 Uiso 1 1 calc R U . . .
H5B H 1.037342 -0.422033 0.863072 0.142 Uiso 1 1 calc R U . . .
H5C H 0.956846 -0.356129 0.878125 0.142 Uiso 1 1 calc R U . . .
C6 C 1.0305(5) -0.4230(3) 0.7071(3) 0.0545(15) Uani 1 1 d . . . . .
H6A H 1.096428 -0.436573 0.724616 0.065 Uiso 1 1 calc R U . . .
H6B H 0.992814 -0.473752 0.713616 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0270(3) -0.4033(3) 0.6204(2) 0.0316(9) Uani 1 1 d . . . . .
C8 C 0.7954(4) -0.0939(4) 0.8955(3) 0.0593(16) Uani 1 1 d . . . . .
H8 H 0.821727 -0.064898 0.854739 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6978(4) -0.0943(4) 0.8969(3) 0.0609(16) Uani 1 1 d . . . . .
H9 H 0.659418 -0.066331 0.858050 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6566(3) -0.1372(3) 0.9572(3) 0.0425(11) Uani 1 1 d . . . . .
C11 C 0.7187(4) -0.1782(3) 1.0113(3) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.694716 -0.208239 1.052518 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8152(3) -0.1749(3) 1.0048(3) 0.0495(13) Uani 1 1 d . . . . .
H12 H 0.855443 -0.203981 1.041603 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5532(4) -0.1365(3) 0.9674(3) 0.0467(13) Uani 1 1 d . . . . .
C14 C 0.4895(4) -0.0874(4) 0.9289(4) 0.0519(14) Uani 1 1 d . . . . .
C15 C 0.3861(3) -0.0856(3) 0.9397(3) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.3247(4) -0.0310(3) 0.8964(3) 0.0546(14) Uani 1 1 d . . . . .
H16 H 0.348944 0.005837 0.860228 0.066 Uiso 1 1 calc R U . . .
C17 C 0.2279(3) -0.0310(3) 0.9068(3) 0.0499(13) Uani 1 1 d . . . . .
H17 H 0.188669 0.007064 0.877635 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2461(4) -0.1355(3) 0.9980(3) 0.0506(13) Uani 1 1 d . . . . .
H18 H 0.219686 -0.171994 1.033452 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3431(4) -0.1389(3) 0.9912(3) 0.0502(13) Uani 1 1 d . . . . .
H19 H 0.380393 -0.177410 1.021499 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4822(4) 0.2846(4) 0.7950(3) 0.0546(14) Uani 1 1 d . . . . .
C21 C 0.4942(6) 0.2217(5) 0.7289(4) 0.113(3) Uani 1 1 d . . . . .
H21A H 0.437043 0.186662 0.724185 0.135 Uiso 1 1 calc R U . . .
H21B H 0.494928 0.253911 0.680437 0.135 Uiso 1 1 calc R U . . .
C22 C 0.5757(4) 0.1654(3) 0.7323(3) 0.0575(15) Uani 1 1 d D . . . .
C23A C 0.5264(10) 0.0950(8) 0.7766(8) 0.081(4) Uiso 0.5 1 d D . P A 1
C23B C 0.6342(9) 0.2349(8) 0.6910(8) 0.079(4) Uiso 0.5 1 d D . P A 2
C24 C 0.6488(8) 0.1676(8) 0.7962(5) 0.207(7) Uani 1 1 d . . . . .
H24A H 0.696589 0.125541 0.787729 0.311 Uiso 1 1 calc R U . . .
H24B H 0.678044 0.222662 0.798872 0.311 Uiso 1 1 calc R U . . .
H24C H 0.620693 0.155939 0.844764 0.311 Uiso 1 1 calc R U . . .
C25 C 0.5932(7) 0.1124(6) 0.6650(4) 0.134(4) Uani 1 1 d . . . . .
H25A H 0.604114 0.055728 0.685881 0.161 Uiso 1 1 calc R U . . .
H25B H 0.653964 0.131267 0.647320 0.161 Uiso 1 1 calc R U . . .
C26 C 0.5284(3) 0.1022(3) 0.5931(3) 0.0424(11) Uani 1 1 d . . . . .
C27 C 0.6924(3) 0.4147(3) 0.8399(3) 0.0495(13) Uani 1 1 d . . . . .
H27 H 0.649653 0.434658 0.799493 0.059 Uiso 1 1 calc R U . . .
C28 C 0.7884(3) 0.4118(3) 0.8278(3) 0.0457(12) Uani 1 1 d . . . . .
H28 H 0.809352 0.428327 0.779527 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8537(3) 0.3843(3) 0.8872(3) 0.0358(10) Uani 1 1 d . . . . .
C30 C 0.8172(3) 0.3568(3) 0.9564(3) 0.0456(12) Uani 1 1 d . . . . .
H30 H 0.858017 0.336214 0.997723 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7203(3) 0.3604(3) 0.9630(3) 0.0453(12) Uani 1 1 d . . . . .
H31 H 0.696971 0.340931 1.009435 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9571(3) 0.3859(3) 0.8763(3) 0.0377(10) Uani 1 1 d . . . . .
C33 C 1.0237(4) 0.3893(3) 0.9344(3) 0.0464(12) Uani 1 1 d . . . . .
C34 C 1.1278(3) 0.3967(3) 0.9259(3) 0.0402(11) Uani 1 1 d . . . . .
C35 C 1.1694(3) 0.3894(3) 0.8548(3) 0.0460(12) Uani 1 1 d . . . . .
H35 H 1.131235 0.381683 0.808154 0.055 Uiso 1 1 calc R U . . .
C36 C 1.2680(3) 0.3938(3) 0.8541(3) 0.0440(12) Uani 1 1 d . . . . .
H36 H 1.295020 0.388111 0.806075 0.053 Uiso 1 1 calc R U . . .
C37 C 1.2864(3) 0.4153(3) 0.9864(3) 0.0501(13) Uani 1 1 d . . . . .
H37 H 1.326176 0.426086 1.031626 0.060 Uiso 1 1 calc R U . . .
C38 C 1.1892(3) 0.4099(3) 0.9927(3) 0.0521(14) Uani 1 1 d . . . . .
H38 H 1.164669 0.415210 1.041689 0.063 Uiso 1 1 calc R U . . .
N1 N 0.8544(3) -0.1319(2) 0.9482(2) 0.0408(9) Uani 1 1 d . . . . .
N2 N 0.1879(3) -0.0827(2) 0.9565(2) 0.0394(9) Uani 1 1 d . . . . .
N3 N 1.3261(3) 0.4056(2) 0.9186(2) 0.0400(9) Uani 1 1 d . . . . .
N4 N 0.6579(3) 0.3902(2) 0.9072(2) 0.0411(9) Uani 1 1 d . . . . .
O1 O 1.0602(3) -0.2367(2) 0.90669(18) 0.0512(9) Uani 1 1 d . . . . .
O2 O 1.0182(3) -0.1455(2) 0.81431(18) 0.0494(9) Uani 1 1 d . . . . .
O3 O 1.0458(3) -0.3325(2) 0.59471(18) 0.0520(9) Uani 1 1 d . . . . .
O4 O 1.0064(2) -0.46453(18) 0.57447(16) 0.0390(8) Uani 1 1 d . . . . .
O5 O 0.4786(2) 0.3618(3) 0.7795(2) 0.0527(9) Uani 1 1 d . . . . .
O6 O 0.4768(3) 0.2566(2) 0.8638(2) 0.0641(11) Uani 1 1 d . . . . .
O7 O 0.5224(3) 0.1591(2) 0.5434(2) 0.0575(10) Uani 1 1 d . . . . .
O8 O 0.4872(3) 0.0352(3) 0.5837(4) 0.132(3) Uani 1 1 d . . . . .
Cd1 Cd 1.02092(2) -0.10709(2) 0.95509(2) 0.02875(9) Uani 1 1 d . . . . .
Cd2 Cd 0.49078(2) 0.39393(2) 0.91817(2) 0.03656(10) Uani 1 1 d . . . . .
H13 H 0.533(4) -0.176(4) 1.007(4) 0.09(2) Uiso 1 1 d . . . . .
H14 H 0.506(4) -0.044(4) 0.895(4) 0.08(2) Uiso 1 1 d . . . . .
H32 H 0.972(3) 0.386(2) 0.819(2) 0.024(10) Uiso 1 1 d . . . . .
H33 H 1.004(5) 0.384(4) 0.984(4) 0.10(2) Uiso 1 1 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
C1 O2 1.242(5) . ?
C1 O1 1.251(5) . ?
C1 C2 1.522(6) . ?
C1 Cd1 2.721(4) . ?
C2 C3 1.515(6) . ?
C3 C5 1.523(7) . ?
C3 C4 1.547(8) . ?
C3 C6 1.571(6) . ?
C6 C7 1.505(6) . ?
C7 O3 1.235(5) . ?
C7 O4 1.262(5) . ?
C8 N1 1.315(6) . ?
C8 C9 1.367(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.377(7) . ?
C10 C13 1.469(6) . ?
C11 C12 1.363(7) . ?
C12 N1 1.331(6) . ?
C13 C14 1.316(8) . ?
C14 C15 1.471(7) . ?
C15 C19 1.386(7) . ?
C15 C16 1.387(7) . ?
C16 C17 1.378(6) . ?
C17 N2 1.329(6) . ?
C18 N2 1.329(6) . ?
C18 C19 1.372(6) . ?
C20 O5 1.246(7) . ?
C20 O6 1.259(6) . ?
C20 C21 1.520(7) . ?
C20 Cd2 2.709(5) . ?
C21 C22 1.442(8) . ?
C22 C24 1.434(9) . ?
C22 C25 1.454(8) . ?
C22 C23A 1.536(12) . ?
C22 C23B 1.566(12) . ?
C25 C26 1.474(8) . ?
C26 O8 1.209(6) . ?
C26 O7 1.231(6) . ?
C27 N4 1.334(6) . ?
C27 C28 1.375(6) . ?
C28 C29 1.380(7) . ?
C29 C30 1.388(6) . ?
C29 C32 1.472(6) . ?
C30 C31 1.369(6) . ?
C31 N4 1.325(6) . ?
C32 C33 1.305(7) . ?
C33 C34 1.478(6) . ?
C34 C38 1.386(7) . ?
C34 C35 1.387(6) . ?
C35 C36 1.383(6) . ?
C36 N3 1.328(6) . ?
C37 N3 1.327(6) . ?
C37 C38 1.375(6) . ?
N1 Cd1 2.355(4) . ?
N2 Cd1 2.364(4) 1_455 ?
N3 Cd2 2.310(4) 1_655 ?
N4 Cd2 2.360(3) . ?
O1 Cd1 2.287(3) . ?
O2 Cd1 2.469(3) . ?
O3 Cd1 2.559(3) 4 ?
O4 Cd1 2.329(3) 2_746 ?
O4 Cd1 2.347(3) 4 ?
O5 Cd2 2.408(4) . ?
O6 Cd2 2.358(4) . ?
O7 Cd2 2.301(4) 4_565 ?
O8 Cd2 2.249(5) 2_646 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.7(4) . . ?
O2 C1 C2 121.1(4) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 Cd1 65.1(2) . . ?
O1 C1 Cd1 56.7(2) . . ?
C2 C1 Cd1 173.5(3) . . ?
C3 C2 C1 114.5(4) . . ?
C2 C3 C5 111.4(4) . . ?
C2 C3 C4 110.2(4) . . ?
C5 C3 C4 107.8(5) . . ?
C2 C3 C6 109.4(4) . . ?
C5 C3 C6 107.1(4) . . ?
C4 C3 C6 110.9(4) . . ?
C7 C6 C3 118.2(4) . . ?
O3 C7 O4 121.1(4) . . ?
O3 C7 C6 122.9(4) . . ?
O4 C7 C6 116.0(4) . . ?
N1 C8 C9 124.1(5) . . ?
C8 C9 C10 119.1(5) . . ?
C11 C10 C9 116.5(5) . . ?
C11 C10 C13 120.0(5) . . ?
C9 C10 C13 123.4(5) . . ?
C12 C11 C10 120.3(5) . . ?
N1 C12 C11 122.9(5) . . ?
C14 C13 C10 125.5(5) . . ?
C13 C14 C15 125.7(5) . . ?
C19 C15 C16 115.5(4) . . ?
C19 C15 C14 123.1(5) . . ?
C16 C15 C14 121.3(5) . . ?
C17 C16 C15 120.4(5) . . ?
N2 C17 C16 123.1(5) . . ?
N2 C18 C19 123.2(5) . . ?
C18 C19 C15 120.7(5) . . ?
O5 C20 O6 122.5(5) . . ?
O5 C20 C21 119.1(6) . . ?
O6 C20 C21 118.5(6) . . ?
O5 C20 Cd2 62.7(3) . . ?
O6 C20 Cd2 60.4(3) . . ?
C21 C20 Cd2 171.0(4) . . ?
C22 C21 C20 120.3(5) . . ?
C24 C22 C21 122.0(6) . . ?
C24 C22 C25 117.3(6) . . ?
C21 C22 C25 120.2(5) . . ?
C24 C22 C23A 88.0(8) . . ?
C21 C22 C23A 94.7(8) . . ?
C25 C22 C23A 94.6(8) . . ?
C24 C22 C23B 87.6(8) . . ?
C21 C22 C23B 89.4(7) . . ?
C25 C22 C23B 85.6(7) . . ?
C22 C25 C26 126.0(6) . . ?
O8 C26 O7 122.7(6) . . ?
O8 C26 C25 117.5(7) . . ?
O7 C26 C25 119.7(6) . . ?
N4 C27 C28 122.7(5) . . ?
C27 C28 C29 119.9(5) . . ?
C28 C29 C30 117.0(4) . . ?
C28 C29 C32 120.2(4) . . ?
C30 C29 C32 122.8(4) . . ?
C31 C30 C29 119.3(5) . . ?
N4 C31 C30 123.8(5) . . ?
C33 C32 C29 123.7(5) . . ?
C32 C33 C34 125.4(5) . . ?
C38 C34 C35 116.9(4) . . ?
C38 C34 C33 119.0(4) . . ?
C35 C34 C33 124.1(5) . . ?
C36 C35 C34 119.3(5) . . ?
N3 C36 C35 123.1(4) . . ?
N3 C37 C38 122.9(5) . . ?
C37 C38 C34 120.0(5) . . ?
C8 N1 C12 117.1(4) . . ?
C8 N1 Cd1 121.6(3) . . ?
C12 N1 Cd1 120.6(3) . . ?
C18 N2 C17 116.9(4) . . ?
C18 N2 Cd1 117.8(3) . 1_455 ?
C17 N2 Cd1 123.8(3) . 1_455 ?
C37 N3 C36 117.7(4) . . ?
C37 N3 Cd2 119.7(3) . 1_655 ?
C36 N3 Cd2 122.1(3) . 1_655 ?
C31 N4 C27 117.2(4) . . ?
C31 N4 Cd2 123.6(3) . . ?
C27 N4 Cd2 119.1(3) . . ?
C1 O1 Cd1 96.1(3) . . ?
C1 O2 Cd1 87.8(3) . . ?
C7 O3 Cd1 88.6(3) . 4 ?
C7 O4 Cd1 153.9(3) . 2_746 ?
C7 O4 Cd1 97.9(2) . 4 ?
Cd1 O4 Cd1 107.53(11) 2_746 4 ?
C20 O5 Cd2 89.9(3) . . ?
C20 O6 Cd2 91.9(3) . . ?
C26 O7 Cd2 111.7(3) . 4_565 ?
C26 O8 Cd2 143.5(4) . 2_646 ?
O1 Cd1 O4 145.60(11) . 2_756 ?
O1 Cd1 O4 141.38(11) . 4_556 ?
O4 Cd1 O4 72.46(11) 2_756 4_556 ?
O1 Cd1 N1 95.59(13) . . ?
O4 Cd1 N1 90.26(12) 2_756 . ?
O4 Cd1 N1 88.38(12) 4_556 . ?
O1 Cd1 N2 83.39(13) . 1_655 ?
O4 Cd1 N2 89.45(12) 2_756 1_655 ?
O4 Cd1 N2 93.69(12) 4_556 1_655 ?
N1 Cd1 N2 177.72(13) . 1_655 ?
O1 Cd1 O2 54.33(11) . . ?
O4 Cd1 O2 92.15(10) 2_756 . ?
O4 Cd1 O2 164.24(10) 4_556 . ?
N1 Cd1 O2 88.28(13) . . ?
N2 Cd1 O2 89.47(13) 1_655 . ?
O1 Cd1 O3 89.01(11) . 4_556 ?
O4 Cd1 O3 124.62(10) 2_756 4_556 ?
O4 Cd1 O3 52.40(10) 4_556 4_556 ?
N1 Cd1 O3 92.71(13) . 4_556 ?
N2 Cd1 O3 89.32(13) 1_655 4_556 ?
O2 Cd1 O3 143.19(10) . 4_556 ?
O1 Cd1 C1 27.21(12) . . ?
O4 Cd1 C1 118.84(12) 2_756 . ?
O4 Cd1 C1 168.59(12) 4_556 . ?
N1 Cd1 C1 92.90(14) . . ?
N2 Cd1 C1 85.27(13) 1_655 . ?
O2 Cd1 C1 27.14(12) . . ?
O3 Cd1 C1 116.20(12) 4_556 . ?
O8 Cd2 O7 110.9(2) 2_656 4_566 ?
O8 Cd2 N3 93.34(15) 2_656 1_455 ?
O7 Cd2 N3 98.41(14) 4_566 1_455 ?
O8 Cd2 O6 155.7(2) 2_656 . ?
O7 Cd2 O6 91.94(14) 4_566 . ?
N3 Cd2 O6 91.29(14) 1_455 . ?
O8 Cd2 N4 83.48(15) 2_656 . ?
O7 Cd2 N4 86.77(14) 4_566 . ?
N3 Cd2 N4 174.64(14) 1_455 . ?
O6 Cd2 N4 89.90(14) . . ?
O8 Cd2 O5 101.2(2) 2_656 . ?
O7 Cd2 O5 145.69(14) 4_566 . ?
N3 Cd2 O5 91.42(13) 1_455 . ?
O6 Cd2 O5 54.86(13) . . ?
N4 Cd2 O5 84.99(13) . . ?
O8 Cd2 C20 128.1(2) 2_656 . ?
O7 Cd2 C20 118.65(17) 4_566 . ?
N3 Cd2 C20 93.96(15) 1_455 . ?
O6 Cd2 C20 27.68(15) . . ?
N4 Cd2 C20 84.69(15) . . ?
O5 Cd2 C20 27.38(15) . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_DG1'
_database_code_depnum_ccdc_archive 'CCDC 1922215'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_DG1'                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O5 Check
RESPONSE:This is due to low quality diffracting data of the complex.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT242_DG1'                
;
PROBLEM: Low ?MainMol? Ueq as Compared to Neighbors of        C20 Check
RESPONSE:This is due to the low diffraction quality of the crystal. 
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT315_DG1'                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C23A Check
RESPONSE: This is due to disordered C23 atom which was
refined isotropically without fixing hydrogen atom on it.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H37 Cd2 N4 O8'
_chemical_formula_weight         902.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.9867(5)
_cell_length_b                   15.7579(5)
_cell_length_c                   17.0260(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.278(2)
_cell_angle_gamma                90
_cell_volume                     3742.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      27.7

_exptl_crystal_description       Linear
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57847
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         27.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8717
_reflns_number_gt                6574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.5618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8717
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.01898(2) 0.10754(2) 0.95485(2) 0.03006(8) Uani 1 1 d . . . . .
Cd2 Cd -0.49111(2) 0.10623(2) 0.58130(2) 0.03831(9) Uani 1 1 d . . . . .
O1 O 0.0165(2) 0.14563(18) 0.81404(15) 0.0518(8) Uani 1 1 d . . . . .
O7 O -0.5209(2) -0.3615(2) 0.77991(18) 0.0554(8) Uani 1 1 d . . . . .
N4 N 0.3422(2) 0.1100(2) 0.5926(2) 0.0440(8) Uani 1 1 d . . . . .
O2 O 0.0578(2) 0.23722(18) 0.90654(15) 0.0548(8) Uani 1 1 d . . . . .
N1 N -0.1475(2) 0.1313(2) 0.9489(2) 0.0424(8) Uani 1 1 d . . . . .
O6 O -0.4776(2) -0.1595(2) 0.54430(18) 0.0603(8) Uani 1 1 d . . . . .
N2 N -0.8139(2) 0.0835(2) 0.95587(19) 0.0428(8) Uani 1 1 d . . . . .
O5 O -0.5122(3) -0.0348(3) 0.5833(4) 0.140(2) Uani 1 1 d . . . . .
N3 N -0.3265(2) 0.0949(2) 0.5809(2) 0.0431(8) Uani 1 1 d . . . . .
C20 C -0.4716(3) -0.1018(3) 0.5929(3) 0.0465(10) Uani 1 1 d . . . . .
C33 C 0.0425(3) 0.1142(2) 0.6227(2) 0.0384(9) Uani 1 1 d . . . . .
H33 H 0.023577 0.115422 0.673872 0.046 Uiso 1 1 calc R U . . .
C17 C -0.7554(3) 0.1354(3) 0.9977(3) 0.0511(11) Uani 1 1 d . . . . .
H17 H -0.781626 0.171832 1.033293 0.061 Uiso 1 1 calc R U . . .
C37 C 0.2797(3) 0.1397(3) 0.5361(3) 0.0493(10) Uani 1 1 d . . . . .
H37 H 0.303066 0.158912 0.489607 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1824(3) 0.1432(3) 0.5432(2) 0.0452(10) Uani 1 1 d . . . . .
H38 H 0.141699 0.163932 0.501988 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0455(3) 0.2169(2) 0.8352(2) 0.0398(9) Uani 1 1 d . . . . .
C29 C -0.1277(3) 0.1043(3) 0.5729(2) 0.0415(9) Uani 1 1 d . . . . .
C34 C 0.1456(3) 0.1159(2) 0.6118(2) 0.0374(9) Uani 1 1 d . . . . .
C2 C 0.0690(3) 0.2837(3) 0.7743(2) 0.0447(10) Uani 1 1 d . . . . .
H2A H 0.130874 0.308608 0.790068 0.054 Uiso 1 1 calc R U . . .
H2B H 0.074107 0.255941 0.723941 0.054 Uiso 1 1 calc R U . . .
C28 C -0.1700(3) 0.1115(3) 0.6444(2) 0.0457(10) Uani 1 1 d . . . . .
H28 H -0.132176 0.119140 0.691096 0.055 Uiso 1 1 calc R U . . .
C15 C -0.6157(3) 0.0856(3) 0.9392(2) 0.0441(10) Uani 1 1 d . . . . .
C27 C -0.2680(3) 0.1072(3) 0.6450(3) 0.0476(10) Uani 1 1 d . . . . .
H27 H -0.294869 0.113119 0.693047 0.057 Uiso 1 1 calc R U . . .
C13 C -0.4481(3) 0.1357(3) 0.9678(3) 0.0521(11) Uani 1 1 d . . . . .
H13 H -0.470007 0.172491 1.005173 0.063 Uiso 1 1 calc R U . . .
C32 C -0.0241(3) 0.1111(3) 0.5651(3) 0.0482(11) Uani 1 1 d . . . . .
H32 H -0.004199 0.113440 0.514266 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3065(3) 0.0856(3) 0.6593(3) 0.0515(11) Uani 1 1 d . . . . .
H36 H 0.348818 0.065391 0.699709 0.062 Uiso 1 1 calc R U . . .
C18 C -0.7735(3) 0.0321(3) 0.9060(3) 0.0541(11) Uani 1 1 d . . . . .
H18 H -0.812524 -0.005466 0.876297 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0048(4) 0.3540(3) 0.7640(2) 0.0514(12) Uani 1 1 d . . . . .
C35 C 0.2103(3) 0.0886(3) 0.6718(3) 0.0489(11) Uani 1 1 d . . . . .
H35 H 0.189142 0.072337 0.720107 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0317(4) 0.4227(3) 0.7065(2) 0.0587(14) Uani 1 1 d . . . . .
H6A H -0.005085 0.474057 0.713009 0.070 Uiso 1 1 calc R U . . .
H6B H 0.097831 0.435522 0.723570 0.070 Uiso 1 1 calc R U . . .
C31 C -0.2859(3) 0.0860(3) 0.5134(3) 0.0539(12) Uani 1 1 d . . . . .
H31 H -0.325225 0.075709 0.467932 0.065 Uiso 1 1 calc R U . . .
C16 C -0.6583(3) 0.1383(3) 0.9914(3) 0.0551(12) Uani 1 1 d . . . . .
H16 H -0.620770 0.176005 1.022358 0.066 Uiso 1 1 calc R U . . .
C26 C -0.5169(3) -0.2842(4) 0.7952(3) 0.0563(12) Uani 1 1 d . . . . .
C9 C -0.3033(3) 0.0940(4) 0.8972(3) 0.0674(15) Uani 1 1 d . . . . .
H9 H -0.341555 0.066325 0.858114 0.081 Uiso 1 1 calc R U . . .
C30 C -0.1889(3) 0.0912(3) 0.5072(3) 0.0554(12) Uani 1 1 d . . . . .
H30 H -0.164429 0.085891 0.458144 0.066 Uiso 1 1 calc R U . . .
C11 C -0.2831(3) 0.1770(3) 1.0117(3) 0.0577(12) Uani 1 1 d . . . . .
H11 H -0.307417 0.207131 1.052724 0.069 Uiso 1 1 calc R U . . .
C14 C -0.5126(3) 0.0875(3) 0.9285(3) 0.0565(12) Uani 1 1 d . . . . .
H14 H -0.490574 0.051405 0.890568 0.068 Uiso 1 1 calc R U . . .
C22 C -0.4243(4) -0.1655(3) 0.7322(3) 0.0673(15) Uani 1 1 d . . . . .
C10 C -0.3446(3) 0.1361(3) 0.9574(3) 0.0474(10) Uani 1 1 d . . . . .
C12 C -0.1873(3) 0.1734(3) 1.0054(3) 0.0535(11) Uani 1 1 d . . . . .
H12 H -0.147356 0.201846 1.042755 0.064 Uiso 1 1 calc R U . . .
C8 C -0.2065(3) 0.0934(3) 0.8957(3) 0.0625(14) Uani 1 1 d . . . . .
H8 H -0.180055 0.064683 0.854846 0.075 Uiso 1 1 calc R U . . .
C19 C -0.6772(3) 0.0318(3) 0.8963(3) 0.0583(12) Uani 1 1 d . . . . .
H19 H -0.653006 -0.005211 0.860129 0.070 Uiso 1 1 calc R U . . .
C4 C -0.0191(6) 0.3984(3) 0.8409(3) 0.109(3) Uani 1 1 d . . . . .
H4A H -0.066137 0.442414 0.832196 0.163 Uiso 1 1 calc R U . . .
H4B H -0.040650 0.358186 0.878086 0.163 Uiso 1 1 calc R U . . .
H4C H 0.040540 0.422881 0.861407 0.163 Uiso 1 1 calc R U . . .
C5 C -0.1020(4) 0.3169(4) 0.7316(3) 0.0838(18) Uani 1 1 d . . . . .
H5A H -0.094147 0.288377 0.682673 0.126 Uiso 1 1 calc R U . . .
H5B H -0.124413 0.277197 0.768887 0.126 Uiso 1 1 calc R U . . .
H5C H -0.147778 0.361918 0.723147 0.126 Uiso 1 1 calc R U . . .
C25 C -0.5047(5) -0.2213(5) 0.7288(3) 0.111(3) Uani 1 1 d . . . . .
H25A H -0.503650 -0.253713 0.680443 0.133 Uiso 1 1 calc R U . . .
H25B H -0.561961 -0.186356 0.723853 0.133 Uiso 1 1 calc R U . . .
C21 C -0.4072(6) -0.1117(5) 0.6659(4) 0.136(4) Uani 1 1 d . . . . .
H21A H -0.345689 -0.129151 0.648636 0.163 Uiso 1 1 calc R U . . .
H21B H -0.398035 -0.054986 0.687274 0.163 Uiso 1 1 calc R U . . .
O4 O 0.0068(2) 0.46434(16) 0.57416(13) 0.0410(7) Uani 1 1 d . . . . .
O3 O 0.0434(2) 0.33236(17) 0.59403(15) 0.0531(8) Uani 1 1 d . . . . .
C7 C 0.0276(3) 0.4029(2) 0.62004(19) 0.0303(8) Uani 1 1 d . . . . .
O8 O -0.5222(3) -0.2564(2) 0.86393(19) 0.0675(9) Uani 1 1 d . . . . .
C24 C -0.3517(7) -0.1666(7) 0.7965(4) 0.195(6) Uani 1 1 d . . . . .
H24A H -0.304012 -0.124495 0.787723 0.292 Uiso 1 1 calc R U . . .
H24B H -0.380294 -0.154434 0.844733 0.292 Uiso 1 1 calc R U . . .
H24C H -0.322177 -0.221620 0.799874 0.292 Uiso 1 1 calc R U . . .
C23B C -0.3615(7) -0.2424(8) 0.6849(7) 0.077(3) Uani 0.5 1 d . . P . .
C23A C -0.4806(12) -0.0895(7) 0.7790(7) 0.098(5) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.283(3) . ?
Cd1 O4 2.332(2) 2_546 ?
Cd1 O4 2.343(2) 4_566 ?
Cd1 N1 2.354(3) . ?
Cd1 N2 2.366(3) 1_655 ?
Cd1 O1 2.469(3) . ?
Cd1 O3 2.551(3) 4_566 ?
Cd1 C1 2.715(4) . ?
Cd2 O5 2.243(4) . ?
Cd2 O6 2.309(3) 3_456 ?
Cd2 N3 2.309(3) . ?
Cd2 N4 2.355(3) 1_455 ?
Cd2 O8 2.358(3) 2_456 ?
Cd2 O7 2.411(3) 2_456 ?
Cd2 C26 2.717(5) 2_456 ?
O1 C1 1.239(5) . ?
O7 C26 1.246(6) . ?
N4 C36 1.330(5) . ?
N4 C37 1.335(5) . ?
O2 C1 1.255(4) . ?
N1 C8 1.320(5) . ?
N1 C12 1.326(5) . ?
O6 C20 1.228(5) . ?
N2 C17 1.327(5) . ?
N2 C18 1.329(5) . ?
O5 C20 1.204(5) . ?
N3 C31 1.327(5) . ?
N3 C27 1.329(5) . ?
C20 C21 1.488(7) . ?
C33 C32 1.301(6) . ?
C33 C34 1.468(5) . ?
C17 C16 1.371(6) . ?
C37 C38 1.375(5) . ?
C38 C34 1.380(6) . ?
C1 C2 1.531(5) . ?
C29 C30 1.373(6) . ?
C29 C28 1.396(6) . ?
C29 C32 1.469(5) . ?
C34 C35 1.382(5) . ?
C2 C3 1.515(6) . ?
C28 C27 1.372(5) . ?
C15 C19 1.379(6) . ?
C15 C16 1.383(6) . ?
C15 C14 1.467(6) . ?
C13 C14 1.322(6) . ?
C13 C10 1.471(6) . ?
C36 C35 1.379(5) . ?
C18 C19 1.369(6) . ?
C3 C4 1.511(6) . ?
C3 C5 1.543(7) . ?
C3 C6 1.571(6) . ?
C6 C7 1.501(5) . ?
C31 C30 1.370(6) . ?
C26 O8 1.257(6) . ?
C26 C25 1.522(7) . ?
C9 C8 1.357(6) . ?
C9 C10 1.383(6) . ?
C11 C12 1.353(6) . ?
C11 C10 1.375(6) . ?
C22 C25 1.425(7) . ?
C22 C24 1.437(8) . ?
C22 C21 1.446(7) . ?
C22 C23A 1.668(12) . ?
C22 C23B 1.730(13) . ?
O4 C7 1.264(4) . ?
O3 C7 1.223(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
O2 Cd1 O4 145.77(9) . 2_546 ?
O2 Cd1 O4 141.22(9) . 4_566 ?
O4 Cd1 O4 72.29(9) 2_546 4_566 ?
O2 Cd1 N1 95.92(12) . . ?
O4 Cd1 N1 90.43(11) 2_546 . ?
O4 Cd1 N1 88.78(11) 4_566 . ?
O2 Cd1 N2 83.40(12) . 1_655 ?
O4 Cd1 N2 89.06(11) 2_546 1_655 ?
O4 Cd1 N2 92.97(11) 4_566 1_655 ?
N1 Cd1 N2 177.94(11) . 1_655 ?
O2 Cd1 O1 54.49(9) . . ?
O4 Cd1 O1 92.22(9) 2_546 . ?
O4 Cd1 O1 164.29(9) 4_566 . ?
N1 Cd1 O1 88.68(11) . . ?
N2 Cd1 O1 89.34(11) 1_655 . ?
O2 Cd1 O3 89.05(9) . 4_566 ?
O4 Cd1 O3 124.32(8) 2_546 4_566 ?
O4 Cd1 O3 52.23(8) 4_566 4_566 ?
N1 Cd1 O3 92.58(11) . 4_566 ?
N2 Cd1 O3 89.36(11) 1_655 4_566 ?
O1 Cd1 O3 143.40(9) . 4_566 ?
O2 Cd1 C1 27.38(10) . . ?
O4 Cd1 C1 118.88(10) 2_546 . ?
O4 Cd1 C1 168.58(10) 4_566 . ?
N1 Cd1 C1 93.26(12) . . ?
N2 Cd1 C1 85.24(12) 1_655 . ?
O1 Cd1 C1 27.13(10) . . ?
O3 Cd1 C1 116.41(10) 4_566 . ?
O5 Cd2 O6 110.98(18) . 3_456 ?
O5 Cd2 N3 93.22(13) . . ?
O6 Cd2 N3 98.38(12) 3_456 . ?
O5 Cd2 N4 83.76(14) . 1_455 ?
O6 Cd2 N4 86.90(12) 3_456 1_455 ?
N3 Cd2 N4 174.60(12) . 1_455 ?
O5 Cd2 O8 155.5(2) . 2_456 ?
O6 Cd2 O8 92.10(12) 3_456 2_456 ?
N3 Cd2 O8 91.30(12) . 2_456 ?
N4 Cd2 O8 89.65(12) 1_455 2_456 ?
O5 Cd2 O7 101.2(2) . 2_456 ?
O6 Cd2 O7 145.69(12) 3_456 2_456 ?
N3 Cd2 O7 91.28(11) . 2_456 ?
N4 Cd2 O7 84.93(11) 1_455 2_456 ?
O8 Cd2 O7 54.64(12) 2_456 2_456 ?
O5 Cd2 C26 128.0(2) . 2_456 ?
O6 Cd2 C26 118.70(15) 3_456 2_456 ?
N3 Cd2 C26 93.87(12) . 2_456 ?
N4 Cd2 C26 84.53(13) 1_455 2_456 ?
O8 Cd2 C26 27.54(14) 2_456 2_456 ?
O7 Cd2 C26 27.29(13) 2_456 2_456 ?
C1 O1 Cd1 87.5(2) . . ?
C26 O7 Cd2 90.2(3) . 2_446 ?
C36 N4 C37 116.7(3) . . ?
C36 N4 Cd2 120.0(3) . 1_655 ?
C37 N4 Cd2 123.3(3) . 1_655 ?
C1 O2 Cd1 95.8(2) . . ?
C8 N1 C12 116.7(4) . . ?
C8 N1 Cd1 121.6(3) . . ?
C12 N1 Cd1 121.0(3) . . ?
C20 O6 Cd2 110.7(3) . 3_456 ?
C17 N2 C18 116.3(4) . . ?
C17 N2 Cd1 118.3(3) . 1_455 ?
C18 N2 Cd1 124.1(3) . 1_455 ?
C20 O5 Cd2 144.0(3) . . ?
C31 N3 C27 116.7(3) . . ?
C31 N3 Cd2 120.2(3) . . ?
C27 N3 Cd2 122.7(3) . . ?
O5 C20 O6 123.4(5) . . ?
O5 C20 C21 117.1(6) . . ?
O6 C20 C21 119.4(5) . . ?
C32 C33 C34 124.1(4) . . ?
N2 C17 C16 123.6(4) . . ?
N4 C37 C38 123.3(4) . . ?
C37 C38 C34 119.7(4) . . ?
O1 C1 O2 122.1(3) . . ?
O1 C1 C2 120.6(3) . . ?
O2 C1 C2 117.4(4) . . ?
O1 C1 Cd1 65.3(2) . . ?
O2 C1 Cd1 56.80(19) . . ?
C2 C1 Cd1 173.4(3) . . ?
C30 C29 C28 116.3(4) . . ?
C30 C29 C32 119.8(4) . . ?
C28 C29 C32 123.9(4) . . ?
C38 C34 C35 117.2(4) . . ?
C38 C34 C33 123.0(4) . . ?
C35 C34 C33 119.8(4) . . ?
C3 C2 C1 113.7(3) . . ?
C27 C28 C29 119.4(4) . . ?
C19 C15 C16 115.3(4) . . ?
C19 C15 C14 121.8(4) . . ?
C16 C15 C14 122.8(4) . . ?
N3 C27 C28 123.7(4) . . ?
C14 C13 C10 125.6(4) . . ?
C33 C32 C29 126.2(4) . . ?
N4 C36 C35 123.7(4) . . ?
N2 C18 C19 123.3(4) . . ?
C4 C3 C2 111.8(4) . . ?
C4 C3 C5 108.4(5) . . ?
C2 C3 C5 109.8(4) . . ?
C4 C3 C6 106.9(4) . . ?
C2 C3 C6 109.0(4) . . ?
C5 C3 C6 110.9(4) . . ?
C36 C35 C34 119.2(4) . . ?
C7 C6 C3 118.6(3) . . ?
N3 C31 C30 123.4(4) . . ?
C17 C16 C15 120.5(4) . . ?
O7 C26 O8 122.0(4) . . ?
O7 C26 C25 119.2(5) . . ?
O8 C26 C25 118.8(5) . . ?
O7 C26 Cd2 62.5(2) . 2_446 ?
O8 C26 Cd2 60.2(2) . 2_446 ?
C25 C26 Cd2 171.1(4) . 2_446 ?
C8 C9 C10 119.3(4) . . ?
C31 C30 C29 120.4(4) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C14 C15 126.1(4) . . ?
C25 C22 C24 122.3(5) . . ?
C25 C22 C21 120.4(5) . . ?
C24 C22 C21 116.9(5) . . ?
C25 C22 C23A 93.6(7) . . ?
C24 C22 C23A 88.7(8) . . ?
C21 C22 C23A 93.7(6) . . ?
C25 C22 C23B 88.6(6) . . ?
C24 C22 C23B 89.5(7) . . ?
C21 C22 C23B 85.9(6) . . ?
C23A C22 C23B 177.6(8) . . ?
C11 C10 C9 116.6(4) . . ?
C11 C10 C13 119.5(4) . . ?
C9 C10 C13 123.8(4) . . ?
N1 C12 C11 123.4(4) . . ?
N1 C8 C9 123.9(4) . . ?
C18 C19 C15 120.9(4) . . ?
C22 C25 C26 120.3(5) . . ?
C22 C21 C20 126.1(5) . . ?
C7 O4 Cd1 153.7(2) . 2_556 ?
C7 O4 Cd1 97.9(2) . 4_565 ?
Cd1 O4 Cd1 107.71(9) 2_556 4_565 ?
C7 O3 Cd1 89.1(2) . 4_565 ?
O3 C7 O4 120.8(3) . . ?
O3 C7 C6 123.3(3) . . ?
O4 C7 C6 115.9(3) . . ?
C26 O8 Cd2 92.3(3) . 2_446 ?

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
Cd2 O5 C20 O6 -125.0(7) . . . . ?
Cd2 O5 C20 C21 51.7(11) . . . . ?
Cd2 O6 C20 O5 27.4(6) 3_456 . . . ?
Cd2 O6 C20 C21 -149.2(4) 3_456 . . . ?
C18 N2 C17 C16 0.4(7) . . . . ?
Cd1 N2 C17 C16 -167.2(4) 1_455 . . . ?
C36 N4 C37 C38 -2.1(7) . . . . ?
Cd2 N4 C37 C38 -178.9(3) 1_655 . . . ?
N4 C37 C38 C34 0.6(7) . . . . ?
Cd1 O1 C1 O2 -2.7(4) . . . . ?
Cd1 O1 C1 C2 176.6(3) . . . . ?
Cd1 O2 C1 O1 2.9(4) . . . . ?
Cd1 O2 C1 C2 -176.4(3) . . . . ?
C37 C38 C34 C35 2.1(6) . . . . ?
C37 C38 C34 C33 -177.3(4) . . . . ?
C32 C33 C34 C38 23.0(6) . . . . ?
C32 C33 C34 C35 -156.4(4) . . . . ?
O1 C1 C2 C3 106.1(5) . . . . ?
O2 C1 C2 C3 -74.5(5) . . . . ?
C30 C29 C28 C27 -1.4(6) . . . . ?
C32 C29 C28 C27 177.7(4) . . . . ?
C31 N3 C27 C28 0.5(7) . . . . ?
Cd2 N3 C27 C28 -171.4(3) . . . . ?
C29 C28 C27 N3 1.2(7) . . . . ?
C34 C33 C32 C29 176.2(4) . . . . ?
C30 C29 C32 C33 -172.0(5) . . . . ?
C28 C29 C32 C33 8.8(7) . . . . ?
C37 N4 C36 C35 0.8(7) . . . . ?
Cd2 N4 C36 C35 177.7(4) 1_655 . . . ?
C17 N2 C18 C19 -0.7(7) . . . . ?
Cd1 N2 C18 C19 166.0(4) 1_455 . . . ?
C1 C2 C3 C4 56.7(6) . . . . ?
C1 C2 C3 C5 -63.7(5) . . . . ?
C1 C2 C3 C6 174.7(3) . . . . ?
N4 C36 C35 C34 1.9(7) . . . . ?
C38 C34 C35 C36 -3.3(6) . . . . ?
C33 C34 C35 C36 176.1(4) . . . . ?
C4 C3 C6 C7 -164.2(5) . . . . ?
C2 C3 C6 C7 74.8(5) . . . . ?
C5 C3 C6 C7 -46.2(6) . . . . ?
C27 N3 C31 C30 -1.9(7) . . . . ?
Cd2 N3 C31 C30 170.2(4) . . . . ?
N2 C17 C16 C15 0.2(8) . . . . ?
C19 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 178.4(5) . . . . ?
Cd2 O7 C26 O8 -9.6(5) 2_446 . . . ?
Cd2 O7 C26 C25 170.1(4) 2_446 . . . ?
N3 C31 C30 C29 1.6(8) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
C32 C29 C30 C31 -179.0(4) . . . . ?
C10 C13 C14 C15 179.0(4) . . . . ?
C19 C15 C14 C13 -178.8(5) . . . . ?
C16 C15 C14 C13 2.6(8) . . . . ?
C12 C11 C10 C9 -1.2(7) . . . . ?
C12 C11 C10 C13 175.9(5) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C8 C9 C10 C13 -175.5(5) . . . . ?
C14 C13 C10 C11 -167.7(5) . . . . ?
C14 C13 C10 C9 9.2(8) . . . . ?
C8 N1 C12 C11 1.7(7) . . . . ?
Cd1 N1 C12 C11 -168.9(4) . . . . ?
C10 C11 C12 N1 -0.4(8) . . . . ?
C12 N1 C8 C9 -1.5(8) . . . . ?
Cd1 N1 C8 C9 169.1(4) . . . . ?
C10 C9 C8 N1 -0.1(9) . . . . ?
N2 C18 C19 C15 0.6(8) . . . . ?
C16 C15 C19 C18 0.0(7) . . . . ?
C14 C15 C19 C18 -178.8(5) . . . . ?
C24 C22 C25 C26 0.8(12) . . . . ?
C21 C22 C25 C26 173.8(7) . . . . ?
C23A C22 C25 C26 -89.8(9) . . . . ?
C23B C22 C25 C26 89.3(8) . . . . ?
O7 C26 C25 C22 -121.0(7) . . . . ?
O8 C26 C25 C22 58.6(9) . . . . ?
C25 C22 C21 C20 5.7(13) . . . . ?
C24 C22 C21 C20 179.0(9) . . . . ?
C23A C22 C21 C20 -90.6(10) . . . . ?
C23B C22 C21 C20 91.7(9) . . . . ?
O5 C20 C21 C22 110.1(9) . . . . ?
O6 C20 C21 C22 -73.1(10) . . . . ?
Cd1 O3 C7 O4 1.7(4) 4_565 . . . ?
Cd1 O3 C7 C6 -178.0(4) 4_565 . . . ?
Cd1 O4 C7 O3 -168.8(4) 2_556 . . . ?
Cd1 O4 C7 O3 -1.8(4) 4_565 . . . ?
Cd1 O4 C7 C6 10.8(8) 2_556 . . . ?
Cd1 O4 C7 C6 177.8(3) 4_565 . . . ?
C3 C6 C7 O3 -37.0(7) . . . . ?
C3 C6 C7 O4 143.4(4) . . . . ?
O7 C26 O8 Cd2 9.8(5) . . . 2_446 ?
C25 C26 O8 Cd2 -169.9(4) . . . 2_446 ?

_refine_diff_density_max         1.591
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_DG2
_database_code_depnum_ccdc_archive 'CCDC 1922214'
loop_
_audit_author_name
_audit_author_address
'Debajyoti Ghoshal'
;Jadavpur University
India
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_DG2                 
;
PROBLEM: Low   'MainMol' Ueq as Compared to Neighbors of        C34 Check
RESPONSE:This is due to low quality diffracting data of the complex.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT342_DG2                 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02608 Ang.
RESPONSE:This is due to the low diffraction quality of the crystal. 
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT971_DG2                 
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Cd2             2.57 eA-3 
RESPONSE:  Shadow peaks in the final difference Fourier map near Cadmium
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Cd2 N4 O8'
_chemical_formula_weight         905.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   13.7767(8)
_cell_length_b                   14.4557(8)
_cell_length_c                   18.5563(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.428(4)
_cell_angle_gamma                90
_cell_volume                     3694.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.650

_exptl_crystal_description       Linear
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28749
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.042
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8408
_reflns_number_gt                5849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'SMART APEX II (BRUKER,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (BRUKER,2000)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia,1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1102P)²+3.5946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(8)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8408
_refine_ls_number_parameters     470
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9386(11) -0.2224(15) 0.8469(9) 0.072(6) Uani 1 1 d . . . . .
H1 H 0.915082 -0.236089 0.892241 0.086 Uiso 1 1 calc R U . . .
C2 C 1.0369(12) -0.2400(16) 0.8331(11) 0.075(5) Uani 1 1 d . . . . .
H2 H 1.076775 -0.270497 0.866638 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0706(11) -0.2115(11) 0.7707(10) 0.060(4) Uani 1 1 d . . . . .
C4 C 1.0161(11) -0.1642(14) 0.7243(10) 0.070(5) Uani 1 1 d . . . . .
H4 H 1.042783 -0.139939 0.682864 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9183(12) -0.1510(14) 0.7381(12) 0.075(5) Uani 1 1 d . . . . .
H5 H 0.880401 -0.116588 0.705720 0.090 Uiso 1 1 calc R U . . .
C6 C 1.1716(12) -0.2396(12) 0.7436(9) 0.063(4) Uani 1 1 d . . . . .
H6 H 1.201357 -0.186488 0.719793 0.076 Uiso 1 1 calc R U . . .
C7 C 1.2453(12) -0.2839(14) 0.7942(10) 0.067(5) Uani 1 1 d . . . . .
H7 H 1.218067 -0.296348 0.841522 0.080 Uiso 1 1 calc R U . . .
C8 C 1.3417(12) -0.2398(12) 0.8008(11) 0.065(5) Uani 1 1 d . . . . .
C9 C 1.3982(12) -0.2500(13) 0.8648(9) 0.063(4) Uani 1 1 d . . . . .
H9 H 1.369420 -0.270851 0.906632 0.075 Uiso 1 1 calc R U . . .
C10 C 1.4939(12) -0.2297(13) 0.8656(10) 0.064(4) Uani 1 1 d . . . . .
H10 H 1.529269 -0.239585 0.908184 0.077 Uiso 1 1 calc R U . . .
C11 C 1.4884(11) -0.1779(13) 0.7500(8) 0.056(4) Uani 1 1 d . . . . .
H11 H 1.518194 -0.151972 0.710416 0.068 Uiso 1 1 calc R U . . .
C12 C 1.3892(9) -0.1960(14) 0.7445(8) 0.056(4) Uani 1 1 d . . . . .
H12 H 1.354349 -0.178795 0.703056 0.067 Uiso 1 1 calc R U . . .
C13 C 1.5008(12) -0.4431(13) 0.7512(10) 0.068(5) Uani 1 1 d . . . . .
H13 H 1.545328 -0.461453 0.786933 0.081 Uiso 1 1 calc R U . . .
C14 C 1.4100(12) -0.4315(16) 0.7690(11) 0.079(5) Uani 1 1 d . . . . .
H14 H 1.391399 -0.442742 0.816023 0.095 Uiso 1 1 calc R U . . .
C15 C 1.3401(11) -0.4017(11) 0.7166(12) 0.068(5) Uani 1 1 d . . . . .
C16 C 1.3728(14) -0.3918(14) 0.6475(13) 0.081(6) Uani 1 1 d . . . . .
H16 H 1.329532 -0.373714 0.610866 0.097 Uiso 1 1 calc R U . . .
C17 C 1.4726(14) -0.4090(14) 0.6308(11) 0.075(5) Uani 1 1 d . . . . .
H17 H 1.493014 -0.405378 0.583499 0.090 Uiso 1 1 calc R U . . .
C18 C 1.2410(11) -0.3728(12) 0.7437(11) 0.069(5) Uani 1 1 d . . . . .
H18 H 1.208880 -0.424486 0.767693 0.083 Uiso 1 1 calc R U . . .
C19 C 1.1726(12) -0.3251(12) 0.6916(10) 0.062(4) Uani 1 1 d . . . . .
H19 H 1.204355 -0.310303 0.646363 0.075 Uiso 1 1 calc R U . . .
C20 C 1.0717(11) -0.3676(13) 0.6779(9) 0.059(4) Uani 1 1 d . . . . .
C21 C 1.0322(14) -0.4244(16) 0.7234(8) 0.068(5) Uani 1 1 d . . . . .
H21 H 1.069953 -0.447882 0.761415 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9337(10) -0.4513(12) 0.7164(10) 0.063(4) Uani 1 1 d . . . . .
H22 H 0.906759 -0.491862 0.749240 0.076 Uiso 1 1 calc R U . . .
C23 C 0.9203(14) -0.3662(15) 0.6157(12) 0.078(5) Uani 1 1 d . . . . .
H23 H 0.882099 -0.345325 0.577044 0.094 Uiso 1 1 calc R U . . .
C24 C 1.0178(12) -0.3391(15) 0.6194(10) 0.073(5) Uani 1 1 d . . . . .
H24 H 1.044711 -0.303203 0.583409 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6987(10) -0.1942(13) 0.6535(7) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.6648(13) -0.2052(11) 0.5747(6) 0.060(4) Uani 1 1 d . . . . .
H26A H 0.596499 -0.221610 0.574352 0.072 Uiso 1 1 calc R U . . .
H26B H 0.699454 -0.257140 0.554618 0.072 Uiso 1 1 calc R U . . .
C27 C 0.6770(14) -0.1201(13) 0.5222(8) 0.064(4) Uani 1 1 d . . . . .
C28 C 0.6284(18) -0.0372(14) 0.5469(10) 0.084(6) Uani 1 1 d . . . . .
H28A H 0.560518 -0.049634 0.551978 0.126 Uiso 1 1 calc R U . . .
H28B H 0.656200 -0.018591 0.592598 0.126 Uiso 1 1 calc R U . . .
H28C H 0.636548 0.011580 0.512409 0.126 Uiso 1 1 calc R U . . .
C29 C 0.6342(14) -0.1600(16) 0.4508(10) 0.081(6) Uani 1 1 d . . . . .
H29A H 0.669696 -0.214391 0.437917 0.121 Uiso 1 1 calc R U . . .
H29B H 0.567198 -0.175651 0.456978 0.121 Uiso 1 1 calc R U . . .
H29C H 0.639143 -0.114575 0.413340 0.121 Uiso 1 1 calc R U . . .
C30 C 0.7841(16) -0.1037(16) 0.5134(9) 0.082(6) Uani 1 1 d . . . . .
H30A H 0.816283 -0.161701 0.502810 0.099 Uiso 1 1 calc R U . . .
H30B H 0.812416 -0.079037 0.557731 0.099 Uiso 1 1 calc R U . . .
C31 C 0.7990(16) -0.0325(16) 0.4493(10) 0.076(5) Uani 1 1 d . . . . .
C32 C 0.7398(17) -0.4221(18) 0.8322(10) 0.081(5) Uani 1 1 d . . . . .
C33 C 0.8131(16) -0.4652(19) 0.8921(11) 0.100(7) Uani 1 1 d . . . . .
H33A H 0.845477 -0.518366 0.871662 0.120 Uiso 1 1 calc R U . . .
H33B H 0.862426 -0.419639 0.904454 0.120 Uiso 1 1 calc R U . . .
C34 C 0.7635(16) -0.4949(14) 0.9602(9) 0.071(5) Uani 1 1 d . . . . .
C35 C 0.688(2) -0.570(3) 0.9376(14) 0.146(14) Uani 1 1 d . . . . .
H35A H 0.720467 -0.622110 0.917489 0.219 Uiso 1 1 calc R U . . .
H35B H 0.652751 -0.589164 0.979106 0.219 Uiso 1 1 calc R U . . .
H35C H 0.643062 -0.544600 0.902244 0.219 Uiso 1 1 calc R U . . .
C36 C 0.727(5) -0.407(2) 0.9931(13) 0.26(3) Uani 1 1 d . . . . .
H36A H 0.694682 -0.420663 1.036947 0.384 Uiso 1 1 calc R U . . .
H36B H 0.781109 -0.366322 1.003469 0.384 Uiso 1 1 calc R U . . .
H36C H 0.682739 -0.376880 0.959945 0.384 Uiso 1 1 calc R U . . .
C37 C 0.8425(19) -0.533(2) 1.0117(14) 0.127(10) Uani 1 1 d D . . . .
H37A H 0.880000 -0.579316 0.986458 0.153 Uiso 1 1 calc R U . . .
H37B H 0.886129 -0.483516 1.025839 0.153 Uiso 1 1 calc R U . . .
C38 C 0.802(2) -0.5768(18) 1.0787(12) 0.105(9) Uani 1 1 d D . . . .
N1 N 0.8774(9) -0.1862(18) 0.7965(8) 0.065(4) Uani 1 1 d . . . . .
N2 N 1.5424(8) -0.1953(15) 0.8076(7) 0.055(3) Uani 1 1 d . . . . .
N3 N 0.8809(9) -0.4177(18) 0.6623(9) 0.068(4) Uani 1 1 d . . . . .
N4 N 1.5338(8) -0.4295(16) 0.6825(8) 0.057(3) Uani 1 1 d . . . . .
O1 O 0.7008(10) -0.1202(10) 0.6865(7) 0.069(4) Uani 1 1 d . . . . .
O2 O 0.7078(11) -0.2696(9) 0.6856(8) 0.074(4) Uani 1 1 d . . . . .
O3 O 0.8055(11) -0.0686(10) 0.3871(8) 0.085(4) Uani 1 1 d . . . . .
O4 O 0.8028(10) 0.0517(10) 0.4556(8) 0.086(4) Uani 1 1 d . . . . .
O5 O 0.7141(13) -0.3462(12) 0.8320(11) 0.109(6) Uani 1 1 d . . . . .
O6 O 0.7290(11) -0.4795(12) 0.7837(8) 0.089(4) Uani 1 1 d . . . . .
O7 O 0.8029(13) -0.5379(11) 1.1365(8) 0.092(5) Uani 1 1 d . . . . .
O8 O 0.7894(12) -0.6610(13) 1.0714(7) 0.104(6) Uani 1 1 d . . . . .
Cd1 Cd 0.71114(7) -0.18976(6) 0.80667(6) 0.0501(3) Uani 1 1 d . . . . .
Cd2 Cd 0.79662(7) 0.07476(7) 0.32919(6) 0.0547(3) Uani 1 1 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
C1 N1 1.35(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.33(2) . ?
C3 C4 1.32(2) . ?
C3 C6 1.55(2) . ?
C4 C5 1.39(2) . ?
C5 N1 1.34(3) . ?
C6 C7 1.51(2) . ?
C6 C19 1.57(3) . ?
C7 C8 1.48(2) . ?
C7 C18 1.59(3) . ?
C8 C12 1.40(2) . ?
C8 C9 1.41(3) . ?
C9 C10 1.35(2) . ?
C10 N2 1.37(2) . ?
C11 N2 1.311(19) . ?
C11 C12 1.393(19) . ?
C13 C14 1.31(2) . ?
C13 N4 1.38(2) . ?
C14 C15 1.42(3) . ?
C15 C16 1.38(3) . ?
C15 C18 1.53(2) . ?
C16 C17 1.44(3) . ?
C17 N4 1.29(2) . ?
C18 C19 1.50(3) . ?
C19 C20 1.54(2) . ?
C20 C21 1.31(3) . ?
C20 C24 1.36(3) . ?
C21 C22 1.42(3) . ?
C22 N3 1.32(2) . ?
C23 N3 1.27(3) . ?
C23 C24 1.40(2) . ?
C25 O1 1.23(2) . ?
C25 O2 1.25(2) . ?
C25 C26 1.53(2) . ?
C26 C27 1.58(2) . ?
C27 C28 1.45(3) . ?
C27 C30 1.51(3) . ?
C27 C29 1.55(3) . ?
C30 C31 1.59(3) . ?
C31 O4 1.22(3) . ?
C31 O3 1.27(3) . ?
C31 Cd2 2.714(19) . ?
C32 O5 1.15(3) . ?
C32 O6 1.23(3) . ?
C32 C33 1.61(3) . ?
C33 C34 1.51(3) . ?
C34 C36 1.50(3) . ?
C34 C37 1.53(3) . ?
C34 C35 1.56(3) . ?
C37 C38 1.51(2) . ?
C38 O7 1.21(3) . ?
C38 O8 1.24(3) . ?
C38 Cd1 2.691(16) 4_647 ?
N1 Cd1 2.304(13) . ?
N2 Cd1 2.326(11) 1_655 ?
N3 Cd2 2.457(13) 4_646 ?
N4 Cd2 2.353(11) 4_746 ?
O1 Cd1 2.448(14) . ?
O2 Cd2 2.267(13) 4_646 ?
O2 Cd1 2.525(15) . ?
O3 Cd2 2.336(13) . ?
O4 Cd2 2.368(15) . ?
O5 Cd1 2.310(16) . ?
O6 Cd2 2.257(16) 4_646 ?
O7 Cd1 2.446(14) 4_647 ?
O8 Cd1 2.300(13) 4_647 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(17) . . ?
C3 C2 C1 117.5(18) . . ?
C4 C3 C2 121.7(16) . . ?
C4 C3 C6 115.3(16) . . ?
C2 C3 C6 122.7(16) . . ?
C3 C4 C5 119.4(18) . . ?
N1 C5 C4 121.8(19) . . ?
C7 C6 C3 120.4(15) . . ?
C7 C6 C19 91.8(14) . . ?
C3 C6 C19 115.4(14) . . ?
C8 C7 C6 117.3(16) . . ?
C8 C7 C18 114.7(14) . . ?
C6 C7 C18 87.8(13) . . ?
C12 C8 C9 114.7(15) . . ?
C12 C8 C7 124.8(17) . . ?
C9 C8 C7 120.0(17) . . ?
C10 C9 C8 120.2(15) . . ?
C9 C10 N2 124.4(16) . . ?
N2 C11 C12 124.1(15) . . ?
C11 C12 C8 120.4(15) . . ?
C14 C13 N4 123.5(19) . . ?
C13 C14 C15 120.1(19) . . ?
C16 C15 C14 116.0(15) . . ?
C16 C15 C18 126.5(18) . . ?
C14 C15 C18 117.0(17) . . ?
C15 C16 C17 121.2(19) . . ?
N4 C17 C16 119.2(19) . . ?
C19 C18 C15 117.7(16) . . ?
C19 C18 C7 91.2(13) . . ?
C15 C18 C7 113.3(14) . . ?
C18 C19 C20 118.3(14) . . ?
C18 C19 C6 88.9(13) . . ?
C20 C19 C6 113.3(14) . . ?
C21 C20 C24 118.5(16) . . ?
C21 C20 C19 122.3(16) . . ?
C24 C20 C19 119.0(16) . . ?
C20 C21 C22 121.8(15) . . ?
N3 C22 C21 118.6(17) . . ?
N3 C23 C24 124(2) . . ?
C20 C24 C23 117.2(18) . . ?
O1 C25 O2 121.4(14) . . ?
O1 C25 C26 124.5(16) . . ?
O2 C25 C26 113.0(16) . . ?
C25 C26 C27 118.3(14) . . ?
C28 C27 C30 111.4(18) . . ?
C28 C27 C29 114.1(17) . . ?
C30 C27 C29 108.6(14) . . ?
C28 C27 C26 113.0(14) . . ?
C30 C27 C26 108.0(16) . . ?
C29 C27 C26 101.2(15) . . ?
C27 C30 C31 109.1(15) . . ?
O4 C31 O3 119.4(18) . . ?
O4 C31 C30 125(2) . . ?
O3 C31 C30 115.3(19) . . ?
O4 C31 Cd2 60.6(11) . . ?
O3 C31 Cd2 59.3(9) . . ?
C30 C31 Cd2 170.0(15) . . ?
O5 C32 O6 127(2) . . ?
O5 C32 C33 124(2) . . ?
O6 C32 C33 108(2) . . ?
C34 C33 C32 113.4(18) . . ?
C36 C34 C33 105(2) . . ?
C36 C34 C37 107(3) . . ?
C33 C34 C37 107.2(18) . . ?
C36 C34 C35 118(3) . . ?
C33 C34 C35 106.7(18) . . ?
C37 C34 C35 112(2) . . ?
C38 C37 C34 113(2) . . ?
O7 C38 O8 123.6(17) . . ?
O7 C38 C37 123(2) . . ?
O8 C38 C37 112(3) . . ?
O7 C38 Cd1 65.3(10) . 4_647 ?
O8 C38 Cd1 58.5(9) . 4_647 ?
C37 C38 Cd1 159(2) . 4_647 ?
C5 N1 C1 116.2(15) . . ?
C5 N1 Cd1 121.1(12) . . ?
C1 N1 Cd1 122.7(14) . . ?
C11 N2 C10 115.4(13) . . ?
C11 N2 Cd1 122.3(10) . 1_655 ?
C10 N2 Cd1 121.6(11) . 1_655 ?
C23 N3 C22 119.7(16) . . ?
C23 N3 Cd2 120.8(14) . 4_646 ?
C22 N3 Cd2 117.8(12) . 4_646 ?
C17 N4 C13 119.7(14) . . ?
C17 N4 Cd2 123.7(13) . 4_746 ?
C13 N4 Cd2 116.1(11) . 4_746 ?
C25 O1 Cd1 95.5(11) . . ?
C25 O2 Cd2 143.8(12) . 4_646 ?
C25 O2 Cd1 91.5(10) . . ?
Cd2 O2 Cd1 124.2(6) 4_646 . ?
C31 O3 Cd2 92.8(12) . . ?
C31 O4 Cd2 92.6(12) . . ?
C32 O5 Cd1 159.5(17) . . ?
C32 O6 Cd2 117.2(15) . 4_646 ?
C38 O7 Cd1 88.0(12) . 4_647 ?
C38 O8 Cd1 94.2(13) . 4_647 ?
O8 Cd1 N1 96.0(5) 4_657 . ?
O8 Cd1 O5 88.7(7) 4_657 . ?
N1 Cd1 O5 91.5(8) . . ?
O8 Cd1 N2 88.3(5) 4_657 1_455 ?
N1 Cd1 N2 175.7(5) . 1_455 ?
O5 Cd1 N2 88.7(7) . 1_455 ?
O8 Cd1 O7 53.9(6) 4_657 4_657 ?
N1 Cd1 O7 96.0(7) . 4_657 ?
O5 Cd1 O7 142.4(7) . 4_657 ?
N2 Cd1 O7 86.5(7) 1_455 4_657 ?
O8 Cd1 O1 145.1(5) 4_657 . ?
N1 Cd1 O1 87.2(6) . . ?
O5 Cd1 O1 126.0(6) . . ?
N2 Cd1 O1 89.2(5) 1_455 . ?
O7 Cd1 O1 91.2(5) 4_657 . ?
O8 Cd1 O2 163.2(5) 4_657 . ?
N1 Cd1 O2 86.2(5) . . ?
O5 Cd1 O2 74.5(7) . . ?
N2 Cd1 O2 89.7(5) 1_455 . ?
O7 Cd1 O2 142.6(5) 4_657 . ?
O1 Cd1 O2 51.5(4) . . ?
O8 Cd1 C38 27.3(7) 4_657 4_657 ?
N1 Cd1 C38 97.9(7) . 4_657 ?
O5 Cd1 C38 115.8(8) . 4_657 ?
N2 Cd1 C38 85.9(7) 1_455 4_657 ?
O7 Cd1 C38 26.7(7) 4_657 4_657 ?
O1 Cd1 C38 117.8(7) . 4_657 ?
O2 Cd1 C38 168.6(6) . 4_657 ?
O6 Cd2 O2 103.3(6) 4_656 4_656 ?
O6 Cd2 O3 97.1(6) 4_656 . ?
O2 Cd2 O3 159.6(5) 4_656 . ?
O6 Cd2 N4 92.2(6) 4_656 4_756 ?
O2 Cd2 N4 92.2(7) 4_656 4_756 ?
O3 Cd2 N4 88.8(6) . 4_756 ?
O6 Cd2 O4 150.6(5) 4_656 . ?
O2 Cd2 O4 105.1(5) 4_656 . ?
O3 Cd2 O4 54.5(5) . . ?
N4 Cd2 O4 94.4(5) 4_756 . ?
O6 Cd2 N3 86.7(6) 4_656 4_656 ?
O2 Cd2 N3 86.6(7) 4_656 4_656 ?
O3 Cd2 N3 92.9(7) . 4_656 ?
N4 Cd2 N3 178.1(7) 4_756 4_656 ?
O4 Cd2 N3 87.4(5) . 4_656 ?
O6 Cd2 C31 124.2(6) 4_656 . ?
O2 Cd2 C31 131.8(6) 4_656 . ?
O3 Cd2 C31 27.9(6) . . ?
N4 Cd2 C31 94.0(6) 4_756 . ?
O4 Cd2 C31 26.8(6) . . ?
N3 Cd2 C31 87.9(6) 4_656 . ?

_refine_diff_density_max         2.787
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.138

