# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_20160820d1-3
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b59
_database_code_depnum_ccdc_archive 'CCDC 1552330'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
_audit_creation_date             2017-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H17 Cd N3 O6, H2 O'
_chemical_formula_sum            'C21 H19 Cd N3 O7'
_chemical_formula_weight         537.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     st
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.199(2)
_cell_length_b                   11.715(3)
_cell_length_c                   14.375(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.15(2)
_cell_angle_gamma                90.00
_cell_volume                     2200.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    299.57(10)
_cell_measurement_theta_max      29.9190
_cell_measurement_theta_min      3.1130
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14106
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.57(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  30.00   0.25    3.00    --   -0.10  19.00  90.00  244
  2  ω     13.00  75.00   0.25    3.00    --   -0.10  19.00-120.00  248
  3  ω      0.00  31.00   0.25    3.00    --   -0.10 -82.00  90.00  124
  4  ω    -30.00  -2.00   0.25    3.00    --   -0.10 -82.00 -30.00  112
  5  ω    -16.00  10.00   0.25    3.00    --   -0.10 -57.00-150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323976000
_diffrn_orient_matrix_UB_12      0.0461794000
_diffrn_orient_matrix_UB_13      0.0169790000
_diffrn_orient_matrix_UB_21      0.0228711000
_diffrn_orient_matrix_UB_22      -0.0341664000
_diffrn_orient_matrix_UB_23      0.0378656000
_diffrn_orient_matrix_UB_31      0.0370949000
_diffrn_orient_matrix_UB_32      -0.0187035000
_diffrn_orient_matrix_UB_33      -0.0277893000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2775
_reflns_number_total             3843
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0732P)²+5.9229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1642
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C11-C10
 1.54 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Ternary CH refined with riding coordinates:
 C10(H10)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
5.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.25974(4) 0.93005(5) 1.21595(3) 0.0431(2) Uani 1 d . . . U
N1 N 0.4203(5) 0.5332(6) 0.8579(5) 0.0624(18) Uani 1 d . . . U
H1 H 0.4637 0.4980 0.8290 0.075 Uiso 1 calc . . R .
N2 N 0.1694(5) 1.0487(6) 1.1065(4) 0.0512(15) Uani 1 d . . . U
N3 N -0.1406(5) 1.4426(6) 0.8122(4) 0.0515(15) Uani 1 d . . . U
O1 O 0.2901(4) 0.7942(6) 1.1038(5) 0.0777(19) Uani 1 d . . . U
O2 O 0.4203(5) 0.8965(7) 1.1605(6) 0.098(2) Uani 1 d . . . U
O3 O 0.5999(5) 0.5328(6) 0.7938(5) 0.081(2) Uani 1 d . . . U
O4 O 0.7088(4) 0.6719(6) 0.8344(4) 0.0690(17) Uani 1 d . . . U
O5 O 0.2519(5) 0.5254(9) 0.8809(6) 0.108(3) Uani 1 d . . . U
O6 O 0.3904(6) 0.3847(8) 0.7204(7) 0.108(3) Uani 1 d . . . U
H6 H 0.4094 0.3181 0.7252 0.163 Uiso 1 calc . . GR .
O1W O 0.5879(7) 0.8482(8) 0.2899(6) 0.123(3) Uani 1 d . . . U
H1WA H 0.5569 0.8984 0.2537 0.185 Uiso 1 d . . R .
H1WB H 0.6521 0.8594 0.2949 0.185 Uiso 1 d . . R .
C1 C 0.3804(6) 0.8211(7) 1.1057(5) 0.0550(19) Uani 1 d . . . U
C2 C 0.6264(6) 0.6188(7) 0.8410(5) 0.0493(17) Uani 1 d . . . U
C3 C 0.4452(6) 0.7653(7) 1.0391(5) 0.0512(18) Uani 1 d . . . U
C4 C 0.4042(6) 0.6748(7) 0.9824(5) 0.0506(18) Uani 1 d . . . U
H4 H 0.3388 0.6482 0.9871 0.061 Uiso 1 calc . . R .
C5 C 0.4618(5) 0.6236(7) 0.9177(5) 0.0466(16) Uani 1 d . . . U
C6 C 0.5603(5) 0.6632(7) 0.9120(5) 0.0478(17) Uani 1 d . . . U
C7 C 0.5991(6) 0.7535(9) 0.9702(6) 0.070(3) Uani 1 d . . . U
H7 H 0.6652 0.7790 0.9670 0.084 Uiso 1 calc . . R .
C8 C 0.5435(6) 0.8062(9) 1.0318(7) 0.074(3) Uani 1 d . . . U
H8 H 0.5706 0.8677 1.0680 0.089 Uiso 1 calc . . R .
C9 C 0.3218(7) 0.4938(10) 0.8392(7) 0.076(3) Uani 1 d . . . U
C10 C 0.3041(8) 0.3995(13) 0.7679(9) 0.120(5) Uani 1 d . . D U
H10 H 0.2935 0.3284 0.8012 0.144 Uiso 1 calc . . R .
C11 C 0.2101(11) 0.420(2) 0.6957(12) 0.219(13) Uani 1 d . . D U
H11A H 0.1504 0.4237 0.7267 0.328 Uiso 1 calc . . GR .
H11B H 0.2028 0.3590 0.6508 0.328 Uiso 1 calc . . GR .
H11C H 0.2177 0.4911 0.6638 0.328 Uiso 1 calc . . GR .
C12 C 0.1484(6) 1.0296(8) 1.0136(6) 0.0558(19) Uani 1 d . . . U
H12 H 0.1753 0.9649 0.9887 0.067 Uiso 1 calc . . R .
C13 C 0.0878(6) 1.1032(8) 0.9531(5) 0.059(2) Uani 1 d . . . U
H13 H 0.0739 1.0861 0.8894 0.071 Uiso 1 calc . . R .
C14 C 0.0480(5) 1.2020(7) 0.9874(5) 0.0492(16) Uani 1 d . . . U
C15 C 0.0725(6) 1.2215(7) 1.0860(5) 0.0535(18) Uani 1 d . . . U
H15 H 0.0494 1.2871 1.1127 0.064 Uiso 1 calc . . R .
C16 C 0.1299(6) 1.1434(7) 1.1410(5) 0.0491(17) Uani 1 d . . . U
H16 H 0.1424 1.1561 1.2055 0.059 Uiso 1 calc . . R .
C17 C -0.0715(7) 1.3761(8) 0.7768(6) 0.065(2) Uani 1 d . . . U
H17 H -0.0641 1.3840 0.7138 0.078 Uiso 1 calc . . R .
C18 C -0.0114(7) 1.2965(8) 0.8305(5) 0.063(2) Uani 1 d . . . U
H18 H 0.0324 1.2498 0.8022 0.076 Uiso 1 calc . . R .
C19 C -0.0158(6) 1.2856(7) 0.9271(5) 0.0496(17) Uani 1 d . . . U
C20 C -0.0872(7) 1.3541(9) 0.9613(6) 0.071(3) Uani 1 d . . . U
H20 H -0.0953 1.3493 1.0244 0.085 Uiso 1 calc . . R .
C21 C -0.1463(6) 1.4293(9) 0.9037(6) 0.066(2) Uani 1 d . . . U
H21 H -0.1933 1.4738 0.9300 0.079 Uiso 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 N2 2.302(6) . ?
Cd1 N3 2.314(6) 4_686 ?
Cd1 O1 2.340(6) . ?
Cd1 O2 2.399(6) . ?
Cd1 O3 2.562(5) 4_576 ?
Cd1 O4 2.258(5) 4_576 ?
Cd1 C1 2.719(7) . ?
Cd1 C2 2.749(7) 4_576 ?
N1 C5 1.424(10) . ?
N1 C9 1.370(11) . ?
N2 C12 1.343(10) . ?
N2 C16 1.350(10) . ?
N3 Cd1 2.314(6) 4_585 ?
N3 C17 1.352(10) . ?
N3 C21 1.338(10) . ?
O1 C1 1.230(10) . ?
O2 C1 1.249(10) . ?
O3 Cd1 2.562(5) 4_675 ?
O3 C2 1.236(10) . ?
O4 Cd1 2.258(5) 4_675 ?
O4 C2 1.268(9) . ?
O5 C9 1.227(10) . ?
O6 C10 1.419(13) . ?
C1 C3 1.519(10) . ?
C2 Cd1 2.749(7) 4_675 ?
C2 C6 1.524(9) . ?
C3 C4 1.399(11) . ?
C3 C8 1.401(11) . ?
C4 C5 1.414(9) . ?
C5 C6 1.395(10) . ?
C6 C7 1.400(11) . ?
C7 C8 1.374(11) . ?
C9 C10 1.503(15) . ?
C10 C11 1.521(10) . ?
C12 C13 1.393(11) . ?
C13 C14 1.391(11) . ?
C14 C15 1.426(10) . ?
C14 C19 1.487(11) . ?
C15 C16 1.366(11) . ?
C17 C18 1.386(12) . ?
C18 C19 1.403(10) . ?
C19 C20 1.381(11) . ?
C20 C21 1.374(12) . ?

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
N2 Cd1 N3 102.4(2) . 4_686 ?
N2 Cd1 O1 93.6(3) . . ?
N2 Cd1 O2 105.5(3) . . ?
N2 Cd1 O3 79.5(2) . 4_576 ?
N2 Cd1 C1 100.0(2) . . ?
N2 Cd1 C2 104.8(2) . 4_576 ?
N3 Cd1 O1 135.4(2) 4_686 . ?
N3 Cd1 O2 81.4(2) 4_686 . ?
N3 Cd1 O3 93.6(2) 4_686 4_576 ?
N3 Cd1 C1 108.7(2) 4_686 . ?
N3 Cd1 C2 96.1(2) 4_686 4_576 ?
O1 Cd1 O2 54.2(2) . . ?
O1 Cd1 O3 130.4(2) . 4_576 ?
O1 Cd1 C1 26.8(2) . . ?
O1 Cd1 C2 119.8(2) . 4_576 ?
O2 Cd1 O3 173.5(3) . 4_576 ?
O2 Cd1 C1 27.3(2) . . ?
O2 Cd1 C2 149.4(3) . 4_576 ?
O3 Cd1 C1 157.1(3) 4_576 . ?
O3 Cd1 C2 26.6(2) 4_576 4_576 ?
O4 Cd1 N2 130.8(2) 4_576 . ?
O4 Cd1 N3 95.5(2) 4_576 4_686 ?
O4 Cd1 O1 104.9(2) 4_576 . ?
O4 Cd1 O2 122.3(3) 4_576 . ?
O4 Cd1 O3 53.8(2) 4_576 4_576 ?
O4 Cd1 C1 116.9(2) 4_576 . ?
O4 Cd1 C2 27.2(2) 4_576 4_576 ?
C1 Cd1 C2 140.0(3) . 4_576 ?
C9 N1 C5 129.9(7) . . ?
C12 N2 Cd1 126.4(5) . . ?
C12 N2 C16 117.8(7) . . ?
C16 N2 Cd1 115.7(5) . . ?
C17 N3 Cd1 120.2(5) . 4_585 ?
C21 N3 Cd1 123.8(5) . 4_585 ?
C21 N3 C17 116.0(7) . . ?
C1 O1 Cd1 94.0(5) . . ?
C1 O2 Cd1 90.7(5) . . ?
C2 O3 Cd1 85.1(4) . 4_675 ?
C2 O4 Cd1 98.5(5) . 4_675 ?
O1 C1 Cd1 59.1(4) . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C3 120.4(7) . . ?
O2 C1 Cd1 61.9(4) . . ?
O2 C1 C3 118.5(7) . . ?
C3 C1 Cd1 176.4(6) . . ?
O3 C2 Cd1 68.3(4) . 4_675 ?
O3 C2 O4 122.5(7) . . ?
O3 C2 C6 120.1(7) . . ?
O4 C2 Cd1 54.4(4) . 4_675 ?
O4 C2 C6 117.4(7) . . ?
C6 C2 Cd1 171.4(6) . 4_675 ?
C4 C3 C1 119.2(7) . . ?
C4 C3 C8 120.1(7) . . ?
C8 C3 C1 120.7(7) . . ?
C3 C4 C5 120.4(7) . . ?
C4 C5 N1 121.1(6) . . ?
C6 C5 N1 119.6(6) . . ?
C6 C5 C4 119.4(7) . . ?
C5 C6 C2 123.6(7) . . ?
C5 C6 C7 118.7(6) . . ?
C7 C6 C2 117.6(6) . . ?
C8 C7 C6 122.8(7) . . ?
C7 C8 C3 118.7(8) . . ?
N1 C9 C10 115.6(8) . . ?
O5 C9 N1 124.2(9) . . ?
O5 C9 C10 120.0(9) . . ?
O6 C10 C9 111.1(9) . . ?
O6 C10 C11 108.9(11) . . ?
C9 C10 C11 112.4(12) . . ?
N2 C12 C13 122.4(8) . . ?
C14 C13 C12 120.4(7) . . ?
C13 C14 C15 116.2(7) . . ?
C13 C14 C19 123.5(7) . . ?
C15 C14 C19 120.3(7) . . ?
C16 C15 C14 119.8(7) . . ?
N2 C16 C15 123.3(7) . . ?
N3 C17 C18 122.8(7) . . ?
C17 C18 C19 120.8(8) . . ?
C18 C19 C14 122.5(7) . . ?
C20 C19 C14 122.2(7) . . ?
C20 C19 C18 115.2(7) . . ?
C21 C20 C19 121.1(8) . . ?
N3 C21 C20 124.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.328
_oxdiff_exptl_absorpt_empirical_full_min 0.457
####################################################################### 
# 
# 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_20131214a
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b26
_database_code_depnum_ccdc_archive 'CCDC 1552327'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_20131214a           
;
PROBLEM: D-H Without Acceptor       O6     --  H6     ...     Please Check 
RESPONSE: Hydrogen atoms belong to flexible branched chain on ligand. Because 
of diffused electron density and large thermal motions, its difficult to locate 
there precise coordinates.
;
_vrf_PLAT915_20131214a           
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         18 %     
RESPONSE: The present Flack x ~ 0.18 suggests that the expected population 
of the minor phase is only about 20%.
;
# end Validation Reply Form
_audit_creation_date             2017-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H53 Cd2 N7 O18'
_chemical_formula_sum            'C45 H53 Cd2 N7 O18'
_chemical_formula_weight         1204.74
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1Cd1
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      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   17.9750(14)
_cell_length_b                   17.9750(14)
_cell_length_c                   8.8636(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2480.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5364
_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         26.478
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   37.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -37.0000  -60.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0419179000
_diffrn_orient_matrix_UB_12      0.0055193000
_diffrn_orient_matrix_UB_13      -0.0023026000
_diffrn_orient_matrix_UB_21      -0.0042519000
_diffrn_orient_matrix_UB_22      -0.0134483000
_diffrn_orient_matrix_UB_23      0.0762993000
_diffrn_orient_matrix_UB_31      -0.0173729000
_diffrn_orient_matrix_UB_32      -0.0431719000
_diffrn_orient_matrix_UB_33      -0.0240768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2965
_reflns_number_total             4046
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(5) 0.37(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Rigid bond restraints
 N5, C17, C16, N4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O6, C10, C9, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4, C8, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C3 \\sim C2 \\sim C7 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N2 \\sim C14 \\sim C15 \\sim N3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O6 \\sim C10 \\sim C11 \\sim C9 \\sim O5: within 1A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O6(H6)
5.b Ternary CH refined with riding coordinates:
 N3(H3), N5(H5), C10(H10)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C4(H4), C6(H6A)
5.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
5.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.000000 1.000000 -0.01455(7) 0.0450(4) Uani 1 3 d S T P . .
Cd2 Cd 0.333333 0.666667 0.46997(7) 0.0421(4) Uani 1 3 d S T P . .
O1 O 0.4817(6) 0.7669(6) 0.4796(9) 0.055(3) Uani 1 1 d . U . . .
O2 O 0.4397(6) 0.6821(6) 0.2906(8) 0.049(2) Uani 1 1 d . U . . .
O3 O 0.8546(6) 0.9031(6) -0.0289(8) 0.058(3) Uani 1 1 d . U . . .
O4 O 0.8951(5) 0.9884(5) 0.1779(8) 0.042(2) Uani 1 1 d . U . . .
O5 O 0.7747(4) 1.0123(5) 0.5688(7) 0.106(3) Uani 1 1 d . U . . .
O6 O 0.5642(6) 0.9570(6) 0.6867(10) 0.163(4) Uani 1 1 d . U . . .
H6 H 0.539837 0.958401 0.766668 0.244 Uiso 1 1 d R . . . .
N1 N 0.6364(4) 0.8974(5) 0.4959(6) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.584011 0.869945 0.533149 0.082 Uiso 1 1 calc R . . . .
N2 N 1.000000 1.000000 -0.2839(15) 0.027(3) Uani 1 3 d S TU P . .
N3 N 1.000000 1.000000 -0.5693(14) 0.025(3) Uani 1 3 d S TU P . .
H3 H 0.999999 0.999999 -0.682088 0.030 Uiso 1 3 calc RS T P . .
N4 N 0.333333 0.666667 0.7346(16) 0.054(4) Uani 1 3 d S TU P . .
N5 N 0.333333 0.666667 1.0166(17) 0.074(4) Uani 1 3 d S TU P . .
H5 H 0.333334 0.666666 1.129435 0.089 Uiso 1 3 calc RS T P . .
C1 C 0.4982(8) 0.7438(8) 0.3561(14) 0.039(3) Uani 1 1 d . U . . .
C2 C 0.5870(5) 0.7894(6) 0.2865(8) 0.041(2) Uani 1 1 d . U . . .
C3 C 0.6040(6) 0.7578(5) 0.1558(8) 0.047(3) Uani 1 1 d G U . . .
H3A H 0.560168 0.706603 0.110829 0.057 Uiso 1 1 calc R . . . .
C4 C 0.6853(6) 0.8012(5) 0.0910(7) 0.049(3) Uani 1 1 d G U . . .
H4 H 0.696948 0.779581 0.001726 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7495(5) 0.8761(5) 0.1569(8) 0.042(3) Uani 1 1 d G U . . .
C6 C 0.7324(6) 0.9077(5) 0.2876(8) 0.050(3) Uani 1 1 d G U . . .
H6A H 0.776260 0.958911 0.332565 0.060 Uiso 1 1 calc R . . . .
C7 C 0.6511(6) 0.8643(5) 0.3524(7) 0.050(3) Uani 1 1 d G U . . .
C8 C 0.8382(8) 0.9256(9) 0.0992(14) 0.045(3) Uani 1 1 d . U . . .
C9 C 0.7010(8) 0.9716(8) 0.5820(12) 0.100(4) Uani 1 1 d . U . . .
C10 C 0.6530(8) 0.9847(8) 0.7152(12) 0.107(4) Uani 1 1 d . U . . .
H10 H 0.683993 1.046304 0.747371 0.128 Uiso 1 1 calc R . . . .
C11 C 0.6484(7) 0.9301(8) 0.8402(11) 0.127(5) Uani 1 1 d . U . . .
H11A H 0.619063 0.938884 0.925725 0.190 Uiso 1 1 calc GR . . . .
H11B H 0.706604 0.944766 0.870427 0.190 Uiso 1 1 calc GR . . . .
H11C H 0.616359 0.869766 0.808722 0.190 Uiso 1 1 calc GR . . . .
C14 C 0.9385(7) 0.9233(6) -0.3400(11) 0.050(3) Uani 1 1 d . U . . .
H14A H 0.881604 0.913197 -0.307026 0.060 Uiso 1 1 calc R . . . .
H14B H 0.946693 0.877234 -0.296114 0.060 Uiso 1 1 calc R . . . .
C15 C 0.9383(8) 0.9165(6) -0.5087(12) 0.043(3) Uani 1 1 d . U . . .
H15A H 0.954180 0.873214 -0.538741 0.051 Uiso 1 1 calc R . . . .
H15B H 0.880300 0.898421 -0.548587 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3912(9) 0.7608(7) 0.7926(12) 0.065(3) Uani 1 1 d . U . . .
H16A H 0.362878 0.795059 0.773878 0.078 Uiso 1 1 calc R . . . .
H16B H 0.447195 0.788486 0.739469 0.078 Uiso 1 1 calc R . . . .
C17 C 0.4050(8) 0.7555(8) 0.9678(12) 0.056(4) Uani 1 1 d . U . . .
H17A H 0.462117 0.761866 0.987786 0.067 Uiso 1 1 calc R . . . .
H17B H 0.400796 0.801233 1.022701 0.067 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 O3 2.308(9) 3_675 ?
Cd1 O3 2.308(9) 2_765 ?
Cd1 O3 2.308(9) . ?
Cd1 O4 2.473(7) 3_675 ?
Cd1 O4 2.473(7) 2_765 ?
Cd1 O4 2.473(7) . ?
Cd1 N2 2.388(13) . ?
Cd1 C8 2.715(13) 3_675 ?
Cd1 C8 2.715(13) . ?
Cd1 C8 2.715(13) 2_765 ?
Cd2 O1 2.358(9) 2_665 ?
Cd2 O1 2.358(9) 3_565 ?
Cd2 O1 2.358(9) . ?
Cd2 O2 2.393(7) 3_565 ?
Cd2 O2 2.393(7) . ?
Cd2 O2 2.393(7) 2_665 ?
Cd2 N4 2.345(15) . ?
Cd2 C1 2.760(13) 3_565 ?
Cd2 C1 2.760(13) . ?
Cd2 C1 2.760(13) 2_665 ?
O1 C1 1.258(13) . ?
O2 C1 1.228(14) . ?
O3 C8 1.287(14) . ?
O4 C8 1.285(14) . ?
O5 C9 1.156(11) . ?
O6 H6 0.8399 . ?
O6 C10 1.436(12) . ?
N1 H1 0.8800 . ?
N1 C7 1.483(8) . ?
N1 C9 1.469(12) . ?
N2 C14 1.358(10) 2_765 ?
N2 C14 1.358(10) . ?
N2 C14 1.359(10) 3_675 ?
N3 H3 1.0000 . ?
N3 C15 1.451(10) . ?
N3 C15 1.451(10) 2_765 ?
N3 C15 1.451(10) 3_675 ?
N4 C16 1.565(11) 2_665 ?
N4 C16 1.565(11) . ?
N4 C16 1.565(11) 3_565 ?
N5 H5 1.0000 . ?
N5 C17 1.530(11) . ?
N5 C17 1.530(11) 3_565 ?
N5 C17 1.530(11) 2_665 ?
C1 C2 1.513(14) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.476(15) . ?
C6 H6A 0.9500 . ?
C6 C7 1.3900 . ?
C9 C10 1.549(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.456(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.499(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.583(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 119.70(4) 3_675 2_765 ?
O3 Cd1 O3 119.70(4) 3_675 . ?
O3 Cd1 O3 119.70(4) 2_765 . ?
O3 Cd1 O4 56.4(3) 3_675 3_675 ?
O3 Cd1 O4 88.5(3) . 2_765 ?
O3 Cd1 O4 133.9(3) 3_675 2_765 ?
O3 Cd1 O4 88.5(3) 2_765 3_675 ?
O3 Cd1 O4 88.5(3) 3_675 . ?
O3 Cd1 O4 56.4(3) 2_765 2_765 ?
O3 Cd1 O4 133.9(3) 2_765 . ?
O3 Cd1 O4 56.4(3) . . ?
O3 Cd1 O4 133.9(3) . 3_675 ?
O3 Cd1 N2 86.85(19) . . ?
O3 Cd1 N2 86.85(19) 3_675 . ?
O3 Cd1 N2 86.85(19) 2_765 . ?
O3 Cd1 C8 28.2(3) 3_675 3_675 ?
O3 Cd1 C8 28.2(3) 2_765 2_765 ?
O3 Cd1 C8 28.2(3) . . ?
O3 Cd1 C8 106.4(4) 2_765 3_675 ?
O3 Cd1 C8 131.2(4) 3_675 2_765 ?
O3 Cd1 C8 131.2(4) . 3_675 ?
O3 Cd1 C8 106.4(4) 3_675 . ?
O3 Cd1 C8 131.2(4) 2_765 . ?
O3 Cd1 C8 106.4(4) . 2_765 ?
O4 Cd1 O4 77.7(3) . 2_765 ?
O4 Cd1 O4 77.7(3) . 3_675 ?
O4 Cd1 O4 77.7(3) 3_675 2_765 ?
O4 Cd1 C8 81.0(3) 2_765 . ?
O4 Cd1 C8 105.7(3) 2_765 3_675 ?
O4 Cd1 C8 105.7(3) . 2_765 ?
O4 Cd1 C8 28.2(3) 2_765 2_765 ?
O4 Cd1 C8 28.2(3) . . ?
O4 Cd1 C8 81.0(3) . 3_675 ?
O4 Cd1 C8 81.0(3) 3_675 2_765 ?
O4 Cd1 C8 105.7(3) 3_675 . ?
O4 Cd1 C8 28.2(3) 3_675 3_675 ?
N2 Cd1 O4 133.60(18) . 3_675 ?
N2 Cd1 O4 133.60(18) . . ?
N2 Cd1 O4 133.60(18) . 2_765 ?
N2 Cd1 C8 111.8(3) . 3_675 ?
N2 Cd1 C8 111.8(3) . . ?
N2 Cd1 C8 111.8(3) . 2_765 ?
C8 Cd1 C8 107.1(3) . 3_675 ?
C8 Cd1 C8 107.1(3) . 2_765 ?
C8 Cd1 C8 107.1(3) 3_675 2_765 ?
O1 Cd2 O1 119.87(3) 2_665 3_565 ?
O1 Cd2 O1 119.87(3) 2_665 . ?
O1 Cd2 O1 119.87(3) 3_565 . ?
O1 Cd2 O2 88.6(3) 3_565 . ?
O1 Cd2 O2 53.4(3) 3_565 3_565 ?
O1 Cd2 O2 88.6(3) 2_665 3_565 ?
O1 Cd2 O2 134.0(3) 3_565 2_665 ?
O1 Cd2 O2 134.0(3) 2_665 . ?
O1 Cd2 O2 88.6(3) . 2_665 ?
O1 Cd2 O2 53.4(3) . . ?
O1 Cd2 O2 53.4(3) 2_665 2_665 ?
O1 Cd2 O2 134.0(3) . 3_565 ?
O1 Cd2 C1 106.0(4) 2_665 3_565 ?
O1 Cd2 C1 130.9(3) 2_665 . ?
O1 Cd2 C1 27.0(3) . . ?
O1 Cd2 C1 27.0(3) 2_665 2_665 ?
O1 Cd2 C1 106.0(4) 3_565 . ?
O1 Cd2 C1 130.9(3) 3_565 2_665 ?
O1 Cd2 C1 27.0(3) 3_565 3_565 ?
O1 Cd2 C1 106.0(4) . 2_665 ?
O1 Cd2 C1 130.9(3) . 3_565 ?
O2 Cd2 O2 80.7(3) 3_565 . ?
O2 Cd2 O2 80.7(3) 2_665 3_565 ?
O2 Cd2 O2 80.7(3) 2_665 . ?
O2 Cd2 C1 82.9(3) . 3_565 ?
O2 Cd2 C1 82.9(3) 3_565 2_665 ?
O2 Cd2 C1 106.9(4) 2_665 3_565 ?
O2 Cd2 C1 82.9(3) 2_665 . ?
O2 Cd2 C1 106.9(4) . 2_665 ?
O2 Cd2 C1 106.9(4) 3_565 . ?
O2 Cd2 C1 26.4(3) 3_565 3_565 ?
O2 Cd2 C1 26.4(3) . . ?
O2 Cd2 C1 26.4(3) 2_665 2_665 ?
N4 Cd2 O1 87.92(19) . 2_665 ?
N4 Cd2 O1 87.92(19) . 3_565 ?
N4 Cd2 O1 87.92(19) . . ?
N4 Cd2 O2 131.6(2) . 2_665 ?
N4 Cd2 O2 131.6(2) . 3_565 ?
N4 Cd2 O2 131.6(2) . . ?
N4 Cd2 C1 111.4(3) . 3_565 ?
N4 Cd2 C1 111.4(3) . . ?
N4 Cd2 C1 111.4(3) . 2_665 ?
C1 Cd2 C1 107.4(3) 2_665 . ?
C1 Cd2 C1 107.4(3) . 3_565 ?
C1 Cd2 C1 107.4(3) 2_665 3_565 ?
C1 O1 Cd2 94.6(8) . . ?
C1 O2 Cd2 93.7(7) . . ?
C8 O3 Cd1 93.7(8) . . ?
C8 O4 Cd1 86.4(7) . . ?
C10 O6 H6 110.3 . . ?
C7 N1 H1 116.9 . . ?
C9 N1 H1 116.9 . . ?
C9 N1 C7 126.2(7) . . ?
C14 N2 Cd1 111.5(7) . . ?
C14 N2 Cd1 111.5(7) 3_675 . ?
C14 N2 Cd1 111.5(7) 2_765 . ?
C14 N2 C14 107.4(8) 2_765 . ?
C14 N2 C14 107.4(8) . 3_675 ?
C14 N2 C14 107.4(8) 2_765 3_675 ?
C15 N3 H3 111.7 2_765 . ?
C15 N3 H3 111.7 3_675 . ?
C15 N3 H3 111.7 . . ?
C15 N3 C15 107.1(7) . 2_765 ?
C15 N3 C15 107.1(7) 2_765 3_675 ?
C15 N3 C15 107.1(7) . 3_675 ?
C16 N4 Cd2 109.2(7) 2_665 . ?
C16 N4 Cd2 109.2(7) . . ?
C16 N4 Cd2 109.2(7) 3_565 . ?
C16 N4 C16 109.8(7) 2_665 . ?
C16 N4 C16 109.8(7) 2_665 3_565 ?
C16 N4 C16 109.8(7) . 3_565 ?
C17 N5 H5 106.4 2_665 . ?
C17 N5 H5 106.4 3_565 . ?
C17 N5 H5 106.4 . . ?
C17 N5 C17 112.3(6) 2_665 . ?
C17 N5 C17 112.3(6) . 3_565 ?
C17 N5 C17 112.3(6) 2_665 3_565 ?
O1 C1 Cd2 58.4(7) . . ?
O1 C1 C2 122.3(11) . . ?
O2 C1 Cd2 59.9(7) . . ?
O2 C1 O1 118.2(12) . . ?
O2 C1 C2 119.5(11) . . ?
C2 C1 Cd2 176.2(7) . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.5(6) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 124.2(6) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 115.8(6) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 N1 121.4(5) . . ?
C6 C7 N1 118.6(5) . . ?
C6 C7 C2 120.0 . . ?
O3 C8 Cd1 58.0(7) . . ?
O3 C8 C5 117.6(11) . . ?
O4 C8 Cd1 65.4(7) . . ?
O4 C8 O3 123.2(12) . . ?
O4 C8 C5 119.1(11) . . ?
C5 C8 Cd1 173.8(8) . . ?
O5 C9 N1 131.2(10) . . ?
O5 C9 C10 122.0(11) . . ?
N1 C9 C10 106.7(9) . . ?
O6 C10 C9 114.8(10) . . ?
O6 C10 H10 110.0 . . ?
O6 C10 C11 102.8(10) . . ?
C9 C10 H10 110.0 . . ?
C11 C10 C9 109.0(10) . . ?
C11 C10 H10 110.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
N2 C14 C15 114.5(10) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N3 C15 C14 108.4(10) . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N4 C16 H16A 110.3 . . ?
N4 C16 H16B 110.3 . . ?
N4 C16 C17 107.3(10) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
N5 C17 C16 105.3(10) . . ?
N5 C17 H17A 110.7 . . ?
N5 C17 H17B 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?

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 O3 C8 O4 5.1(13) . . . . ?
Cd1 O3 C8 C5 -174.8(8) . . . . ?
Cd1 O4 C8 O3 -4.8(12) . . . . ?
Cd1 O4 C8 C5 175.1(9) . . . . ?
Cd1 N2 C14 C15 -176.3(8) . . . . ?
Cd2 O1 C1 O2 -4.2(12) . . . . ?
Cd2 O1 C1 C2 175.6(8) . . . . ?
Cd2 O2 C1 O1 4.2(12) . . . . ?
Cd2 O2 C1 C2 -175.7(8) . . . . ?
Cd2 N4 C16 C17 -168.4(8) . . . . ?
O1 C1 C2 C3 175.1(9) . . . . ?
O1 C1 C2 C7 -6.3(13) . . . . ?
O2 C1 C2 C3 -5.1(12) . . . . ?
O2 C1 C2 C7 173.5(8) . . . . ?
O5 C9 C10 O6 155.9(12) . . . . ?
O5 C9 C10 C11 -89.5(16) . . . . ?
N1 C9 C10 O6 -28.6(14) . . . . ?
N1 C9 C10 C11 86.0(11) . . . . ?
N2 C14 C15 N3 -6.4(14) . . . . ?
N4 C16 C17 N5 -18.8(13) . . . . ?
C1 C2 C3 C4 178.7(6) . . . . ?
C1 C2 C7 N1 4.5(6) . . . . ?
C1 C2 C7 C6 -178.7(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 N1 -176.9(5) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 178.4(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 O3 7.8(14) . . . . ?
C4 C5 C8 O4 -172.1(7) . . . . ?
C5 C6 C7 N1 176.9(5) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 O3 -173.8(8) . . . . ?
C6 C5 C8 O4 6.3(12) . . . . ?
C7 N1 C9 O5 -10(2) . . . . ?
C7 N1 C9 C10 175.4(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C5 C6 C7 -178.6(6) . . . . ?
C9 N1 C7 C2 174.8(7) . . . . ?
C9 N1 C7 C6 -2.1(10) . . . . ?
C14 N2 C14 C15 -53.9(12) 2_765 . . . ?
C14 N2 C14 C15 61.4(11) 3_675 . . . ?
C15 N3 C15 C14 60.7(10) 2_765 . . . ?
C15 N3 C15 C14 -54.0(11) 3_675 . . . ?
C16 N4 C16 C17 72.0(11) 2_665 . . . ?
C16 N4 C16 C17 -48.8(12) 3_565 . . . ?
C17 N5 C17 C16 75.5(11) 3_565 . . . ?
C17 N5 C17 C16 -52.3(13) 2_665 . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(5)
2 0.37(5)

####################################################################### 
# 
# 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_a
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b37
_database_code_depnum_ccdc_archive 'CCDC 1552328'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_a                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.3 Note  
RESPONSE: Manual inspection of the thermal ellipsoids does not indicate any 
preferred orientation. The increased U3/U1 ratio is most probably caused by 
the disordered of the whole-molecule, which has increased thermal ellipsoids 
parallel to the line connecting the centers of gravity of the disordered 
molecules.
;
# end Validation Reply Form
_audit_creation_date             2017-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C22 H26 Cd2 N2 O16)'
_chemical_formula_sum            'C11 H13 Cd N O8'
_chemical_formula_weight         399.62
_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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   9.1904(3)
_cell_length_b                   18.4142(7)
_cell_length_c                   7.9980(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1353.53(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6334
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0776 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.9201.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      294.36
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1280
_reflns_number_total             1507
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.288
_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)+(0.0491P)²+4.0789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C9-C10 \\sim C11-C10
 with sigma of 0.01
3. Restrained planarity
 C2, C6, C5, C7, O3, O4
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Fixed Sof: O6(0.5) H6(0.5) C10(0.5) H10(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 C10(H10)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C5(H5), C8(H8)
6.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
6.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.85979(4) 0.36731(2) 0.250000 0.02778(17) Uani 1 2 d S T P . .
O1 O 0.7660(4) 0.2445(2) 0.250000 0.0391(11) Uani 1 2 d S T P . .
O2 O 0.6089(5) 0.3328(2) 0.250000 0.0521(15) Uani 1 2 d S T P . .
O3 O 0.2344(5) -0.0192(3) 0.250000 0.0660(15) Uani 1 2 d S TU P . .
O4 O 0.0558(4) 0.0624(2) 0.250000 0.0394(11) Uani 1 2 d S T P . .
O5 O 0.0839(5) 0.3012(2) 0.250000 0.0560(15) Uani 1 2 d S T P . .
O6 O 0.0629(6) 0.4397(3) 0.3120(9) 0.045(2) Uani 0.5 1 d . U . A -1
H6 H 0.057213 0.483188 0.291261 0.067 Uiso 0.5 1 calc GR . . A -1
O1W O 0.8763(5) 0.3608(2) 0.5333(5) 0.0728(14) Uani 1 1 d . . . . .
H1WA H 0.960151 0.378039 0.568767 0.109 Uiso 1 1 d GR . . . .
H1WB H 0.869650 0.315396 0.567096 0.109 Uiso 1 1 d GR . . . .
N1 N 0.3299(5) 0.3037(3) 0.250000 0.057(2) Uani 1 2 d S T P . .
H1 H 0.402177 0.333388 0.250000 0.068 Uiso 1 2 calc RS T P . .
C1 C 0.6356(6) 0.2664(3) 0.250000 0.0367(14) Uani 1 2 d S T P . .
C2 C 0.1882(7) 0.0439(3) 0.250000 0.056(2) Uani 1 2 d S T P . .
C3 C 0.4475(4) 0.08478(16) 0.250000 0.090(3) Uani 1 2 d S TU P . .
H3 H 0.474614 0.036122 0.250000 0.108 Uiso 1 2 calc RS T P . .
C4 C 0.3010(4) 0.10361(18) 0.2500(4) 0.059(2) Uani 1 2 d GS TU P . .
C5 C 0.2605(3) 0.1763(2) 0.2500(16) 0.0471(19) Uani 1 2 d GS T P . .
H5 H 0.162472 0.188930 0.250000 0.057 Uiso 1 2 calc RS T P . .
C6 C 0.3664(4) 0.23022(16) 0.250(2) 0.0431(17) Uani 1 2 d GS T P . .
C7 C 0.5128(3) 0.21139(19) 0.250(2) 0.051(2) Uani 1 2 d GS T P . .
C8 C 0.5534(3) 0.1387(2) 0.2500(8) 0.081(3) Uani 1 2 d GS TU P . .
H8 H 0.651384 0.126068 0.250000 0.097 Uiso 1 2 calc RS T P . .
C9 C 0.1977(7) 0.3346(3) 0.250000 0.0491(19) Uani 1 2 d DS T P . .
C10 C 0.2015(8) 0.4171(4) 0.2893(10) 0.032(3) Uani 0.5 1 d D U . A -1
H10 H 0.253965 0.423782 0.394920 0.039 Uiso 0.5 1 calc R . . A -1
C11 C 0.2907(18) 0.4531(7) 0.150(2) 0.099(5) Uani 0.5 1 d D U . A -1
H11A H 0.249741 0.440752 0.043429 0.148 Uiso 0.5 1 calc GR . . A -1
H11B H 0.389437 0.436332 0.155446 0.148 Uiso 0.5 1 calc GR . . A -1
H11C H 0.288618 0.504896 0.164314 0.148 Uiso 0.5 1 calc GR . . A -1


_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 2.420(4) . ?
Cd1 O2 2.392(4) . ?
Cd1 O3 2.261(5) 3_655 ?
Cd1 O5 2.392(4) 1_655 ?
Cd1 O1W 2.274(4) 6_556 ?
Cd1 O1W 2.274(4) . ?
O1 C1 1.264(7) . ?
O2 C1 1.247(7) . ?
O3 C2 1.238(8) . ?
O4 C2 1.263(8) . ?
O5 C9 1.213(8) . ?
O6 H6 0.8200 . ?
O6 C10 1.352(9) . ?
O1W H1WA 0.8810 . ?
O1W H1WB 0.8801 . ?
N1 H1 0.8600 . ?
N1 C6 1.395(6) . ?
N1 C9 1.341(8) . ?
C1 C7 1.516(6) . ?
C2 C4 1.511(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.552(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.533(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 53.69(14) . . ?
O2 Cd1 O5 134.00(15) . 1_655 ?
O3 Cd1 O1 136.62(16) 3_655 . ?
O3 Cd1 O2 82.93(16) 3_655 . ?
O3 Cd1 O5 143.07(16) 3_655 1_655 ?
O3 Cd1 O1W 94.27(12) 3_655 . ?
O3 Cd1 O1W 94.27(12) 3_655 6_556 ?
O5 Cd1 O1 80.31(14) 1_655 . ?
O1W Cd1 O1 88.52(9) 6_556 . ?
O1W Cd1 O1 88.52(9) . . ?
O1W Cd1 O2 92.87(11) . . ?
O1W Cd1 O2 92.87(11) 6_556 . ?
O1W Cd1 O5 85.16(13) . 1_655 ?
O1W Cd1 O5 85.16(13) 6_556 1_655 ?
O1W Cd1 O1W 170.2(3) 6_556 . ?
C1 O1 Cd1 92.3(3) . . ?
C1 O2 Cd1 94.1(3) . . ?
C2 O3 Cd1 137.5(5) . 3_645 ?
C9 O5 Cd1 119.0(4) . 1_455 ?
C10 O6 H6 109.5 . . ?
Cd1 O1W H1WA 111.1 . . ?
Cd1 O1W H1WB 110.6 . . ?
H1WA O1W H1WB 107.7 . . ?
C6 N1 H1 115.5 . . ?
C9 N1 H1 115.5 . . ?
C9 N1 C6 129.0(5) . . ?
O1 C1 C7 119.5(5) . . ?
O2 C1 O1 119.9(5) . . ?
O2 C1 C7 120.5(5) . . ?
O3 C2 O4 125.6(6) . . ?
O3 C2 C4 116.6(5) . . ?
O4 C2 C4 117.7(5) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C8 120.0 . . ?
C8 C3 H3 120.0 . . ?
C3 C4 C2 118.9(3) . . ?
C5 C4 C2 121.1(3) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N1 121.6(3) . . ?
C7 C6 N1 118.4(3) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C1 123.7(3) . . ?
C6 C7 C8 120.0 . . ?
C8 C7 C1 116.3(3) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
O5 C9 N1 124.5(5) . . ?
O5 C9 C10 121.0(6) . . ?
N1 C9 C10 113.2(5) . . ?
O6 C10 C9 107.9(6) . . ?
O6 C10 H10 108.0 . . ?
O6 C10 C11 117.9(8) . . ?
C9 C10 H10 108.0 . . ?
C11 C10 C9 106.8(7) . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 O1 C1 O2 0.0 . . . . ?
Cd1 O1 C1 C7 180.0(7) . . . . ?
Cd1 O2 C1 O1 0.0 . . . . ?
Cd1 O2 C1 C7 180.0(7) . . . . ?
Cd1 O3 C2 O4 0.0 3_645 . . . ?
Cd1 O3 C2 C4 180.00(15) 3_645 . . . ?
Cd1 O5 C9 N1 180.0 1_455 . . . ?
Cd1 O5 C9 C10 13.7(4) 1_455 . . . ?
O1 C1 C7 C6 180.00(13) . . . . ?
O1 C1 C7 C8 0.0(11) . . . . ?
O2 C1 C7 C6 0.0(6) . . . . ?
O2 C1 C7 C8 180.0(4) . . . . ?
O3 C2 C4 C3 0.0(3) . . . . ?
O3 C2 C4 C5 180.0(4) . . . . ?
O4 C2 C4 C3 180.00(17) . . . . ?
O4 C2 C4 C5 0.0(3) . . . . ?
O5 C9 C10 O6 -2.7(7) . . . . ?
O5 C9 C10 C11 -130.3(8) . . . . ?
N1 C6 C7 C1 0.0(4) . . . . ?
N1 C6 C7 C8 180.0(13) . . . . ?
N1 C9 C10 O6 -170.5(5) . . . . ?
N1 C9 C10 C11 61.9(9) . . . . ?
C1 C7 C8 C3 180.0(9) . . . . ?
C2 C4 C5 C6 180.0(2) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 N1 180.0(14) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C1 180.0(10) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 N1 C9 O5 0.0(10) . . . . ?
C6 N1 C9 C10 167.3(11) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C2 180.0(2) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C9 N1 C6 C5 0.0(14) . . . . ?
C9 N1 C6 C7 180.00(10) . . . . ?

_shelx_SHELXL_version_number     2016/6

_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_1
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b48
_database_code_depnum_ccdc_archive 'CCDC 1552329'
_audit_update_record             
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn     H11A   ..  H22C    ..       1.74 Ang.  
RESPONSE: The flexible branched chain on ligand is not strongly trapped 
in the crystal because it lack of interaction with the the framework. 
The positions and orientations of flexible moiety in the ligand are 
slightly disordered.
;
_vrf_PLAT234_1                   
;
PROBLEM: Large Hirshfeld Difference O5     --  C9      ..       0.26 Ang.  
RESPONSE: The alerted difference of ADP would represent that the positions 
and orientations of flexible branched chain on ligand are slightly disordered.
;
_vrf_PLAT415_1                   
;
PROBLEM: Short Inter D-H..H-X       H5WA   ..  H11B    ..       2.07 Ang.  
RESPONSE: Hydrogen atoms belong to disordered solvent molecules or flexible 
branched chain on ligand. Because of diffused electron density and large 
thermal motions, its difficult to locate there precise coordinates.
;
_vrf_PLAT416_1                   
;
PROBLEM: Short Intra D-H..H-D       H1     ..  H6A     ..       1.47 Ang.  
RESPONSE: Hydrogen atoms belong to disordered flexible branched chain on 
ligand. Because of diffused electron density and large thermal motions, 
its difficult to locate there precise coordinates.
;
_vrf_PLAT417_1                   
;
PROBLEM: Short Inter D-H..H-D       H5WB   ..  H7WA    ..       1.87 Ang.  
RESPONSE: Hydrogen atoms belong to partially occupied guests or disordered 
solvent molecules. Because of diffused electron density and large thermal 
motions, its difficult to locate there precise coordinates.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O1W    --  H1WA   ...     Please Check 
RESPONSE: Hydrogen atoms belong to disordered solvent molecules. Because of 
diffused electron density and large thermal motions, its difficult to locate 
there precise coordinates.
;
# end Validation Reply Form
_audit_creation_date             2017-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H30 Cd2 N2 O18, H2 O'
_chemical_formula_sum            'C22 H32 Cd2 N2 O19'
_chemical_formula_weight         853.29
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.0033(4)
_cell_length_b                   13.5730(3)
_cell_length_c                   16.4628(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.083(2)
_cell_angle_gamma                90
_cell_volume                     3116.73(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.694
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.6911.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24275
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        63.987
_diffrn_reflns_theta_max         63.987
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4234
_reflns_number_total             5169
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.110
_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)+(0.1395P)²+12.4245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7WA,H7WB} of O7W, {H5WA,H5WB} of O5W, {H8WA,H8WB} of O8W,
   All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4WA,H4WB} of O4W, {H6WA,H6WB} of O6W, {H3WA,H3WB} of
  O3W, {H2WA,H2WB} of O2W, {H1WA,H1WB} of O1W, All O(H) groups
2. Restrained distances
 C22-N2
 2.8 with sigma of 0.01
 O11-C20 = O5-C9
 1.25 with sigma of 0.01
 O12-C21 = O6-C10
 1.4 with sigma of 0.01
 C21-C20 = C22-C21 = C9-C10 = C11-C10
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O12 \\sim C21 \\sim C22 \\sim C20: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O6) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O8W(0.5) H8WA(0.5) H8WB(0.5) O7W(0.5) H7WA(0.5) H7WB(0.5)
6.a Riding coordinates:
 O8W(H8WA,H8WB), O7W(H7WA,H7WB)
6.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O4W(H4WA,H4WB)
6.c Ternary CH refined with riding coordinates:
 C10(H10), C21(H21)
6.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C6(H6), C7(H7), C15(H15), C17(H17), C18(H18)
6.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.13042(5) 0.57392(4) 0.10758(3) 0.0426(3) Uani 1 1 d . . . . .
Cd2 Cd 0.12110(6) -0.13684(5) 0.46375(4) 0.0607(3) Uani 1 1 d . . . . .
N1 N 0.1261(8) 0.5755(9) -0.3449(6) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.128235 0.600997 -0.393890 0.097 Uiso 1 1 calc R . . . .
N2 N 0.1216(6) 0.2059(6) 0.1151(4) 0.0510(19) Uani 1 1 d D . . . .
H2 H 0.116087 0.262487 0.089114 0.061 Uiso 1 1 calc R . . . .
O1 O 0.1290(6) 0.7043(5) 0.0070(4) 0.0582(18) Uani 1 1 d . . . . .
O2 O 0.1291(5) 0.5525(5) -0.0361(4) 0.0509(16) Uani 1 1 d . . . . .
O3 O 0.1178(6) 0.8789(7) -0.3926(5) 0.074(2) Uani 1 1 d . . . . .
O4 O 0.1306(6) 0.7282(7) -0.4413(5) 0.077(2) Uani 1 1 d . . . . .
O5 O 0.1128(15) 0.4271(10) -0.2791(8) 0.161(6) Uani 1 1 d D U . . .
C11 C 0.2060(17) 0.365(2) -0.426(2) 0.190(11) Uani 1 1 d D U . . .
H11A H 0.242637 0.385185 -0.471485 0.286 Uiso 1 1 calc GR . . . .
H11B H 0.188974 0.295325 -0.432014 0.286 Uiso 1 1 calc GR . . . .
H11C H 0.244975 0.375355 -0.374459 0.286 Uiso 1 1 calc GR . . . .
O8W O 0.2259(16) -0.1322(13) 0.2336(14) 0.100(7) Uiso 0.5 1 d . . P A -1
H8WA H 0.169354 -0.132272 0.206904 0.120 Uiso 0.5 1 d R . P A -1
H8WB H 0.269384 -0.123632 0.199604 0.120 Uiso 0.5 1 d R . P A -1
O7 O 0.1332(5) 0.4800(4) 0.2333(4) 0.0468(15) Uani 1 1 d . . . . .
O8 O 0.1143(5) 0.4021(5) 0.1165(4) 0.0494(16) Uani 1 1 d . . . . .
O9 O 0.1236(6) 0.0387(5) 0.4518(4) 0.0594(19) Uani 1 1 d . . . . .
O10 O 0.1189(6) -0.0438(5) 0.3382(5) 0.064(2) Uani 1 1 d . . . . .
O11 O 0.1407(8) 0.0408(6) 0.0936(5) 0.091(3) Uani 1 1 d D . . . .
O1W O 0.1459(10) 0.7088(7) 0.1940(5) 0.095(3) Uani 1 1 d . U . . .
H1WA H 0.100379 0.757825 0.177802 0.143 Uiso 1 1 d GR . . . .
H1WB H 0.205835 0.736491 0.189023 0.143 Uiso 1 1 d GR . . . .
O2W O -0.0300(6) 0.5958(6) 0.1098(6) 0.070(2) Uani 1 1 d . . . . .
H2WA H -0.047063 0.616424 0.160607 0.105 Uiso 1 1 d GR . . . .
H2WB H -0.064555 0.538216 0.097490 0.105 Uiso 1 1 d GR . . . .
O3W O 0.2971(5) 0.5550(5) 0.1198(4) 0.0530(16) Uani 1 1 d . . . . .
H3WA H 0.317417 0.520533 0.077212 0.079 Uiso 1 1 d GR . . . .
H3WB H 0.317473 0.521942 0.166222 0.079 Uiso 1 1 d GR . . . .
O5W O -0.0411(7) -0.1509(6) 0.4443(5) 0.071(2) Uani 1 1 d . . . . .
H5WA H -0.062130 -0.216722 0.445473 0.085 Uiso 1 1 d GR . . . .
H5WB H -0.066964 -0.125448 0.393662 0.085 Uiso 1 1 d GR . . . .
O6W O 0.2831(8) -0.1246(8) 0.4680(8) 0.104(4) Uani 1 1 d . U . . .
H6WA H 0.300213 -0.062916 0.474599 0.156 Uiso 1 1 d GR . . . .
H6WB H 0.302484 -0.146531 0.422336 0.156 Uiso 1 1 d GR . . . .
C1 C 0.1290(7) 0.6430(7) -0.0500(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.1273(6) 0.6806(6) -0.1363(5) 0.0381(19) Uani 1 1 d . . . . .
C3 C 0.1294(7) 0.6124(7) -0.1996(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.131975 0.543841 -0.188006 0.054 Uiso 1 1 calc R . . . .
C4 C 0.1276(7) 0.6452(8) -0.2802(6) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.1238(7) 0.7457(8) -0.2983(6) 0.051(2) Uani 1 1 d . . . . .
C6 C 0.1215(7) 0.8121(8) -0.2332(7) 0.056(3) Uani 1 1 d . . . . .
H6 H 0.120241 0.880804 -0.244135 0.067 Uiso 1 1 calc R . . . .
C7 C 0.1209(7) 0.7794(7) -0.1522(6) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.116175 0.825320 -0.109204 0.056 Uiso 1 1 calc R . . . .
C8 C 0.1230(7) 0.7878(11) -0.3826(7) 0.065(3) Uani 1 1 d . . . . .
C9 C 0.1219(16) 0.4752(10) -0.3423(7) 0.110(6) Uani 1 1 d D . . . .
C10 C 0.1144(15) 0.4271(12) -0.4273(8) 0.121(6) Uani 1 1 d D U . . .
H10 H 0.058211 0.381323 -0.431118 0.145 Uiso 1 1 calc R . . . .
O6 O 0.1012(14) 0.4957(12) -0.4920(8) 0.147(5) Uani 1 1 d D U . . .
H6A H 0.101626 0.553146 -0.472916 0.220 Uiso 1 1 calc GR . . . .
C1AA C 0.1241(6) 0.4009(6) 0.1938(5) 0.0384(18) Uani 1 1 d . . . . .
C13 C 0.1224(6) 0.3046(6) 0.2379(5) 0.0372(18) Uani 1 1 d . . . . .
C14 C 0.1224(6) 0.2124(6) 0.1999(5) 0.0386(18) Uani 1 1 d . . . . .
C15 C 0.1228(7) 0.1271(6) 0.2465(6) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.124460 0.064696 0.220548 0.051 Uiso 1 1 calc R . . . .
C16 C 0.1209(7) 0.1317(6) 0.3288(5) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.1224(6) 0.2219(6) 0.3686(5) 0.0395(19) Uani 1 1 d . . . . .
H17 H 0.123584 0.225484 0.426263 0.047 Uiso 1 1 calc R . . . .
C18 C 0.1222(6) 0.3069(6) 0.3215(5) 0.0390(19) Uani 1 1 d . . . . .
H18 H 0.122046 0.369053 0.348086 0.047 Uiso 1 1 calc R . . . .
C19 C 0.1208(8) 0.0365(7) 0.3761(6) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.1279(11) 0.1264(7) 0.0673(6) 0.075(3) Uani 1 1 d D U . . .
C21 C 0.1335(13) 0.1418(10) -0.0237(7) 0.103(4) Uani 1 1 d D U . . .
H21 H 0.185236 0.101409 -0.045415 0.123 Uiso 1 1 calc R . . . .
C22 C 0.1402(17) 0.2495(11) -0.0461(7) 0.127(6) Uani 1 1 d D U . . .
H22A H 0.078508 0.281715 -0.040387 0.191 Uiso 1 1 calc GR . . . .
H22B H 0.156091 0.255199 -0.102738 0.191 Uiso 1 1 calc GR . . . .
H22C H 0.190245 0.281314 -0.009894 0.191 Uiso 1 1 calc GR . . . .
O12 O 0.0433(14) 0.1211(18) -0.0628(16) 0.221(8) Uani 1 1 d D U . . .
H12 H 0.044868 0.066332 -0.086476 0.331 Uiso 1 1 calc GR . . . .
O4W O 0.1202(10) -0.2647(8) 0.3680(6) 0.109(4) Uani 1 1 d . U . . .
H4WA H 0.057871 -0.286501 0.349978 0.163 Uiso 1 1 d GR . . . .
H4WB H 0.153187 -0.321387 0.388439 0.163 Uiso 1 1 d GR . . . .
O7W O 0.365(2) 0.065(2) -0.1949(18) 0.128(9) Uiso 0.5 1 d . . P B -1
H7WA H 0.325672 0.110159 -0.181345 0.154 Uiso 0.5 1 d R . P B -1
H7WB H 0.368982 0.018519 -0.158185 0.154 Uiso 0.5 1 d R . P B -1


_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 2.423(6) . ?
Cd1 O2 2.382(6) . ?
Cd1 O7 2.428(6) . ?
Cd1 O8 2.349(6) . ?
Cd1 O1W 2.317(9) . ?
Cd1 O2W 2.269(8) . ?
Cd1 O3W 2.339(7) . ?
Cd1 C1 2.756(9) . ?
Cd1 C1AA 2.749(8) . ?
Cd2 O3 2.378(8) 1_546 ?
Cd2 O4 2.404(8) 1_546 ?
Cd2 O9 2.391(7) . ?
Cd2 O10 2.419(7) . ?
Cd2 O5W 2.273(9) . ?
Cd2 O6W 2.269(11) . ?
Cd2 C8 2.726(11) 1_546 ?
Cd2 O4W 2.344(10) . ?
N1 H1 0.8800 . ?
N1 C4 1.424(15) . ?
N1 C9 1.364(18) . ?
N2 H2 0.8800 . ?
N2 C14 1.397(11) . ?
N2 C20 1.343(13) . ?
O1 C1 1.254(12) . ?
O2 C1 1.250(11) . ?
O3 C8 1.249(16) . ?
O4 C8 1.272(16) . ?
O5 C9 1.245(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.533(10) . ?
O8W H8WA 0.8705 . ?
O8W H8WB 0.8701 . ?
O7 C1AA 1.256(11) . ?
O8 C1AA 1.268(11) . ?
O9 C19 1.243(12) . ?
O10 C19 1.256(13) . ?
O11 C20 1.246(9) . ?
O1W H1WA 0.9429 . ?
O1W H1WB 0.9293 . ?
O2W H2WA 0.9332 . ?
O2W H2WB 0.9323 . ?
O3W H3WA 0.9100 . ?
O3W H3WB 0.9096 . ?
O5W H5WA 0.9416 . ?
O5W H5WB 0.9448 . ?
O6W H6WA 0.8747 . ?
O6W H6WB 0.8745 . ?
C1 C2 1.508(11) . ?
C2 C3 1.396(13) . ?
C2 C7 1.369(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(12) . ?
C4 C5 1.397(15) . ?
C5 C6 1.402(16) . ?
C5 C8 1.500(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(13) . ?
C7 H7 0.9500 . ?
C9 C10 1.538(10) . ?
C10 H10 1.0000 . ?
C10 O6 1.415(9) . ?
O6 H6A 0.8400 . ?
C1AA C13 1.496(11) . ?
C13 C14 1.400(12) . ?
C13 C18 1.377(12) . ?
C14 C15 1.388(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(13) . ?
C16 C17 1.388(13) . ?
C16 C19 1.508(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(11) . ?
C18 H18 0.9500 . ?
C20 C21 1.521(9) . ?
C21 H21 1.0000 . ?
C21 C22 1.513(10) . ?
C21 O12 1.394(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O12 H12 0.8400 . ?
O4W H4WA 0.9444 . ?
O4W H4WB 0.9436 . ?
O7W H7WA 0.8700 . ?
O7W H7WB 0.8704 . ?

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 O7 164.7(2) . . ?
O1 Cd1 C1 27.0(3) . . ?
O1 Cd1 C1AA 168.0(3) . . ?
O2 Cd1 O1 54.0(2) . . ?
O2 Cd1 O7 141.3(2) . . ?
O2 Cd1 C1 26.9(3) . . ?
O2 Cd1 C1AA 114.2(2) . . ?
O7 Cd1 C1 168.2(3) . . ?
O7 Cd1 C1AA 27.2(2) . . ?
O8 Cd1 O1 140.6(2) . . ?
O8 Cd1 O2 87.0(2) . . ?
O8 Cd1 O7 54.6(2) . . ?
O8 Cd1 C1 113.8(2) . . ?
O8 Cd1 C1AA 27.4(2) . . ?
O1W Cd1 O1 80.6(3) . . ?
O1W Cd1 O2 134.3(3) . . ?
O1W Cd1 O7 84.2(3) . . ?
O1W Cd1 O8 138.7(3) . . ?
O1W Cd1 O3W 89.7(4) . . ?
O1W Cd1 C1 107.5(3) . . ?
O1W Cd1 C1AA 111.3(3) . . ?
O2W Cd1 O1 88.1(3) . . ?
O2W Cd1 O2 96.4(3) . . ?
O2W Cd1 O7 89.8(3) . . ?
O2W Cd1 O8 91.6(3) . . ?
O2W Cd1 O1W 85.7(4) . . ?
O2W Cd1 O3W 174.0(3) . . ?
O2W Cd1 C1 92.6(3) . . ?
O2W Cd1 C1AA 91.5(3) . . ?
O3W Cd1 O1 95.0(2) . . ?
O3W Cd1 O2 89.6(2) . . ?
O3W Cd1 O7 85.9(2) . . ?
O3W Cd1 O8 89.2(2) . . ?
O3W Cd1 C1 92.4(3) . . ?
O3W Cd1 C1AA 86.5(2) . . ?
C1AA Cd1 C1 141.1(3) . . ?
O3 Cd2 O4 55.0(3) 1_546 1_546 ?
O3 Cd2 O9 89.7(3) 1_546 . ?
O3 Cd2 O10 143.3(3) 1_546 . ?
O3 Cd2 C8 27.2(4) 1_546 1_546 ?
O4 Cd2 O10 161.6(3) 1_546 . ?
O4 Cd2 C8 27.8(4) 1_546 1_546 ?
O9 Cd2 O4 144.3(3) . 1_546 ?
O9 Cd2 O10 53.8(2) . . ?
O9 Cd2 C8 116.8(4) . 1_546 ?
O10 Cd2 C8 170.6(4) . 1_546 ?
O5W Cd2 O3 92.3(3) . 1_546 ?
O5W Cd2 O4 91.4(3) . 1_546 ?
O5W Cd2 O9 95.4(3) . . ?
O5W Cd2 O10 89.2(3) . . ?
O5W Cd2 C8 91.5(3) . 1_546 ?
O5W Cd2 O4W 84.1(4) . . ?
O6W Cd2 O3 94.0(4) . 1_546 ?
O6W Cd2 O4 92.2(3) . 1_546 ?
O6W Cd2 O9 84.7(3) . . ?
O6W Cd2 O10 85.7(3) . . ?
O6W Cd2 O5W 173.7(4) . . ?
O6W Cd2 C8 94.1(4) . 1_546 ?
O6W Cd2 O4W 91.2(5) . . ?
O4W Cd2 O3 137.4(3) . 1_546 ?
O4W Cd2 O4 82.5(4) . 1_546 ?
O4W Cd2 O9 133.0(3) . . ?
O4W Cd2 O10 79.2(3) . . ?
O4W Cd2 C8 110.2(4) . 1_546 ?
C4 N1 H1 115.2 . . ?
C9 N1 H1 115.2 . . ?
C9 N1 C4 129.6(10) . . ?
C14 N2 H2 115.1 . . ?
C20 N2 H2 115.1 . . ?
C20 N2 C14 129.9(8) . . ?
C1 O1 Cd1 91.5(5) . . ?
C1 O2 Cd1 93.5(6) . . ?
C8 O3 Cd2 92.1(8) . 1_564 ?
C8 O4 Cd2 90.3(7) . 1_564 ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?
C1AA O7 Cd1 90.8(5) . . ?
C1AA O8 Cd1 94.1(5) . . ?
C19 O9 Cd2 93.4(6) . . ?
C19 O10 Cd2 91.8(6) . . ?
Cd1 O1W H1WA 111.1 . . ?
Cd1 O1W H1WB 107.6 . . ?
H1WA O1W H1WB 106.5 . . ?
Cd1 O2W H2WA 112.7 . . ?
Cd1 O2W H2WB 112.5 . . ?
H2WA O2W H2WB 106.1 . . ?
Cd1 O3W H3WA 111.6 . . ?
Cd1 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 107.3 . . ?
Cd2 O5W H5WA 112.8 . . ?
Cd2 O5W H5WB 113.2 . . ?
H5WA O5W H5WB 105.6 . . ?
Cd2 O6W H6WA 109.7 . . ?
Cd2 O6W H6WB 109.5 . . ?
H6WA O6W H6WB 109.2 . . ?
O1 C1 Cd1 61.5(5) . . ?
O1 C1 C2 118.7(8) . . ?
O2 C1 Cd1 59.6(4) . . ?
O2 C1 O1 121.1(8) . . ?
O2 C1 C2 120.2(8) . . ?
C2 C1 Cd1 179.5(7) . . ?
C3 C2 C1 118.7(8) . . ?
C7 C2 C1 120.5(9) . . ?
C7 C2 C3 120.8(8) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 119.8(9) . . ?
C3 C4 C5 120.8(10) . . ?
C5 C4 N1 119.4(9) . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 C8 124.6(11) . . ?
C6 C5 C8 117.6(10) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(9) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C6 119.0(10) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O3 C8 Cd2 60.7(6) . 1_564 ?
O3 C8 O4 122.5(10) . . ?
O3 C8 C5 119.6(12) . . ?
O4 C8 Cd2 61.9(6) . 1_564 ?
O4 C8 C5 117.8(11) . . ?
C5 C8 Cd2 179.6(11) . 1_564 ?
N1 C9 C10 113.3(11) . . ?
O5 C9 N1 123.9(13) . . ?
O5 C9 C10 122.3(14) . . ?
C11 C10 C9 103.4(18) . . ?
C11 C10 H10 108.2 . . ?
C9 C10 H10 108.2 . . ?
O6 C10 C11 115.0(19) . . ?
O6 C10 C9 113.5(12) . . ?
O6 C10 H10 108.2 . . ?
C10 O6 H6A 109.5 . . ?
O7 C1AA Cd1 62.0(4) . . ?
O7 C1AA O8 120.4(8) . . ?
O7 C1AA C13 120.0(8) . . ?
O8 C1AA Cd1 58.5(4) . . ?
O8 C1AA C13 119.5(8) . . ?
C13 C1AA Cd1 177.7(6) . . ?
C14 C13 C1AA 124.3(7) . . ?
C18 C13 C1AA 117.8(8) . . ?
C18 C13 C14 117.8(7) . . ?
N2 C14 C13 120.1(7) . . ?
C15 C14 N2 119.9(8) . . ?
C15 C14 C13 119.9(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 C19 118.5(9) . . ?
C17 C16 C19 120.9(8) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.1(8) . . ?
C18 C17 H17 120.9 . . ?
C13 C18 C17 122.6(8) . . ?
C13 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O9 C19 O10 121.0(8) . . ?
O9 C19 C16 119.7(9) . . ?
O10 C19 C16 119.2(9) . . ?
N2 C20 C21 118.6(9) . . ?
O11 C20 N2 124.1(9) . . ?
O11 C20 C21 116.8(10) . . ?
C20 C21 H21 112.3 . . ?
C22 C21 C20 112.5(9) . . ?
C22 C21 H21 112.3 . . ?
O12 C21 C20 107.7(17) . . ?
O12 C21 H21 112.3 . . ?
O12 C21 C22 98.9(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 O12 H12 109.5 . . ?
Cd2 O4W H4WA 113.2 . . ?
Cd2 O4W H4WB 113.0 . . ?
H4WA O4W H4WB 105.5 . . ?
H7WA O7W H7WB 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 O1 C1 O2 0.4(10) . . . . ?
Cd1 O1 C1 C2 179.5(7) . . . . ?
Cd1 O2 C1 O1 -0.4(10) . . . . ?
Cd1 O2 C1 C2 -179.5(7) . . . . ?
Cd1 O7 C1AA O8 -2.8(9) . . . . ?
Cd1 O7 C1AA C13 178.7(7) . . . . ?
Cd1 O8 C1AA O7 2.9(9) . . . . ?
Cd1 O8 C1AA C13 -178.6(7) . . . . ?
Cd2 O3 C8 O4 2.3(12) 1_564 . . . ?
Cd2 O3 C8 C5 -179.8(8) 1_564 . . . ?
Cd2 O4 C8 O3 -2.3(11) 1_564 . . . ?
Cd2 O4 C8 C5 179.8(8) 1_564 . . . ?
Cd2 O9 C19 O10 -0.6(11) . . . . ?
Cd2 O9 C19 C16 -179.9(8) . . . . ?
Cd2 O10 C19 O9 0.6(11) . . . . ?
Cd2 O10 C19 C16 179.9(8) . . . . ?
N1 C4 C5 C6 177.5(9) . . . . ?
N1 C4 C5 C8 -3.2(16) . . . . ?
N1 C9 C10 C11 118(2) . . . . ?
N1 C9 C10 O6 -7(3) . . . . ?
N2 C14 C15 C16 -178.2(9) . . . . ?
N2 C20 C21 C22 5(2) . . . . ?
N2 C20 C21 O12 -102.6(18) . . . . ?
O1 C1 C2 C3 178.7(9) . . . . ?
O1 C1 C2 C7 -3.3(13) . . . . ?
O2 C1 C2 C3 -2.3(13) . . . . ?
O2 C1 C2 C7 175.7(9) . . . . ?
O5 C9 C10 C11 -71(3) . . . . ?
O5 C9 C10 O6 164(2) . . . . ?
O7 C1AA C13 C14 -173.2(8) . . . . ?
O7 C1AA C13 C18 5.8(12) . . . . ?
O8 C1AA C13 C14 8.3(13) . . . . ?
O8 C1AA C13 C18 -172.8(8) . . . . ?
O11 C20 C21 C22 -166.7(16) . . . . ?
O11 C20 C21 O12 85(2) . . . . ?
C1 C2 C3 C4 179.8(8) . . . . ?
C1 C2 C7 C6 178.7(8) . . . . ?
C2 C3 C4 N1 -177.7(9) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C2 C7 C6 -3.3(14) . . . . ?
C3 C4 C5 C6 -0.2(15) . . . . ?
C3 C4 C5 C8 179.1(9) . . . . ?
C4 N1 C9 O5 4(3) . . . . ?
C4 N1 C9 C10 175.8(14) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
C4 C5 C8 O3 178.8(10) . . . . ?
C4 C5 C8 O4 -3.3(16) . . . . ?
C5 C6 C7 C2 3.1(15) . . . . ?
C6 C5 C8 O3 -1.9(15) . . . . ?
C6 C5 C8 O4 176.0(10) . . . . ?
C7 C2 C3 C4 1.8(14) . . . . ?
C8 C5 C6 C7 179.3(9) . . . . ?
C9 N1 C4 C3 3(2) . . . . ?
C9 N1 C4 C5 -174.5(16) . . . . ?
C1AA C13 C14 N2 -1.6(13) . . . . ?
C1AA C13 C14 C15 178.6(8) . . . . ?
C1AA C13 C18 C17 -178.8(8) . . . . ?
C13 C14 C15 C16 1.6(14) . . . . ?
C14 N2 C20 O11 -4(2) . . . . ?
C14 N2 C20 C21 -175.0(12) . . . . ?
C14 C13 C18 C17 0.2(13) . . . . ?
C14 C15 C16 C17 -2.7(15) . . . . ?
C14 C15 C16 C19 179.6(9) . . . . ?
C15 C16 C17 C18 2.4(14) . . . . ?
C15 C16 C19 O9 176.7(10) . . . . ?
C15 C16 C19 O10 -2.6(15) . . . . ?
C16 C17 C18 C13 -1.2(14) . . . . ?
C17 C16 C19 O9 -1.0(15) . . . . ?
C17 C16 C19 O10 179.7(10) . . . . ?
C18 C13 C14 N2 179.4(8) . . . . ?
C18 C13 C14 C15 -0.4(13) . . . . ?
C19 C16 C17 C18 -179.9(9) . . . . ?
C20 N2 C14 C13 174.9(11) . . . . ?
C20 N2 C14 C15 -5.3(17) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
