# 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. 
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#######################################################################

data_mo_035GOI16_0m
_database_code_depnum_ccdc_archive 'CCDC 1555264'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Cd N2 O4, H2 O, C H4 O'
_chemical_formula_sum            'C21 H28 Cd N2 O6'
_chemical_formula_weight         516.85

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                   10.5501(5)
_cell_length_b                   15.2993(7)
_cell_length_c                   13.2627(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.3664(9)
_cell_angle_gamma                90
_cell_volume                     2137.03(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.146
_exptl_absorpt_coefficient_mu    1.062
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23168
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4877
_reflns_number_gt                4590
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.2791P] 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         4877
_refine_ls_number_parameters     283
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cd01 Cd 0.14232(2) 0.56767(2) 1.03772(2) 0.01022(4) Uani 1 1 d . . . . .
O1 O 0.02245(10) 0.51584(7) 0.90096(7) 0.0139(2) Uani 1 1 d . . . . .
O2 O 0.20797(10) 0.55891(7) 0.85249(8) 0.0156(2) Uani 1 1 d . . . . .
O3 O 0.08145(10) 0.78947(7) 0.49063(8) 0.0158(2) Uani 1 1 d . . . . .
O4 O 0.06923(11) 0.81879(7) 0.65181(8) 0.0194(2) Uani 1 1 d . . . . .
O5 O 0.14778(13) 0.66729(8) 0.35196(9) 0.0272(3) Uani 1 1 d D . . . .
H5A H 0.1231(19) 0.6803(13) 0.2917(8) 0.033 Uiso 1 1 d D U . . .
H5B H 0.128(2) 0.7089(11) 0.3900(12) 0.033 Uiso 1 1 d D U . . .
O6 O 0.39874(13) 0.63210(9) 0.36329(12) 0.0357(3) Uani 1 1 d D . . . .
H6A H 0.3196(16) 0.6447(16) 0.3609(19) 0.054 Uiso 1 1 d D U . . .
N1 N 0.34974(11) 0.61285(8) 1.08047(9) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.26719(12) 0.44613(8) 1.08649(9) 0.0127(2) Uani 1 1 d . . . . .
C1 C 0.38572(14) 0.69641(10) 1.07738(11) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.3239 0.7386 1.0557 0.019 Uiso 1 1 calc R U . . .
C2 C 0.50798(14) 0.72563(10) 1.10385(11) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.59650(14) 0.66215(10) 1.13370(11) 0.0169(3) Uani 1 1 d . . . . .
H3 H 0.6814 0.6786 1.1526 0.020 Uiso 1 1 calc R U . . .
C4 C 0.56146(14) 0.57494(10) 1.13597(11) 0.0158(3) Uani 1 1 d . . . . .
H4 H 0.6222 0.5314 1.1555 0.019 Uiso 1 1 calc R U . . .
C5 C 0.43622(14) 0.55181(9) 1.10925(10) 0.0123(3) Uani 1 1 d . . . . .
C6 C 0.39152(13) 0.45955(9) 1.11027(10) 0.0124(3) Uani 1 1 d . . . . .
C7 C 0.47255(14) 0.39005(10) 1.13549(11) 0.0151(3) Uani 1 1 d . . . . .
H7 H 0.5602 0.4002 1.1518 0.018 Uiso 1 1 calc R U . . .
C8 C 0.42374(14) 0.30578(10) 1.13659(11) 0.0166(3) Uani 1 1 d . . . . .
H8 H 0.4781 0.2579 1.1538 0.020 Uiso 1 1 calc R U . . .
C9 C 0.29532(14) 0.29154(9) 1.11252(11) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.22112(14) 0.36442(9) 1.08721(11) 0.0145(3) Uani 1 1 d . . . . .
H10 H 0.1334 0.3559 1.0696 0.017 Uiso 1 1 calc R U . . .
C11 C 0.53986(15) 0.82122(10) 1.09761(13) 0.0207(3) Uani 1 1 d . . . . .
H11A H 0.5313 0.8403 1.0270 0.031 Uiso 1 1 calc R U . . .
H11B H 0.6273 0.8307 1.1244 0.031 Uiso 1 1 calc R U . . .
H11C H 0.4817 0.8550 1.1374 0.031 Uiso 1 1 calc R U . . .
C12 C 0.23696(16) 0.20163(10) 1.11216(13) 0.0220(3) Uani 1 1 d . . . . .
H12A H 0.2100 0.1852 1.0428 0.033 Uiso 1 1 calc R U . . .
H12B H 0.1632 0.2018 1.1537 0.033 Uiso 1 1 calc R U . . .
H12C H 0.2997 0.1594 1.1397 0.033 Uiso 1 1 calc R U . . .
C13 C 0.05470(14) 0.50588(9) 0.72341(10) 0.0127(3) Uani 1 1 d . . . . .
H13 H 0.0381 0.4415 0.7214 0.015 Uiso 1 1 calc R U . . .
C14 C -0.07143(14) 0.55212(9) 0.69381(11) 0.0145(3) Uani 1 1 d . . . . .
H14A H -0.1081 0.5273 0.6296 0.017 Uiso 1 1 calc R U . . .
H14B H -0.1322 0.5416 0.7466 0.017 Uiso 1 1 calc R U . . .
C15 C -0.05214(13) 0.65070(9) 0.68127(11) 0.0144(3) Uani 1 1 d . . . . .
H15A H -0.0180 0.6761 0.7459 0.017 Uiso 1 1 calc R U . . .
H15B H -0.1347 0.6790 0.6630 0.017 Uiso 1 1 calc R U . . .
C16 C 0.04034(14) 0.66825(9) 0.59867(11) 0.0138(3) Uani 1 1 d . . . . .
H16 H 0.0038 0.6420 0.5343 0.017 Uiso 1 1 calc R U . . .
C17 C 0.16873(14) 0.62331(9) 0.62582(11) 0.0141(3) Uani 1 1 d . . . . .
H17A H 0.2254 0.6315 0.5697 0.017 Uiso 1 1 calc R U . . .
H17B H 0.2093 0.6513 0.6868 0.017 Uiso 1 1 calc R U . . .
C18 C 0.15275(14) 0.52540(9) 0.64567(11) 0.0149(3) Uani 1 1 d . . . . .
H18A H 0.2357 0.5007 0.6700 0.018 Uiso 1 1 calc R U . . .
H18B H 0.1265 0.4960 0.5813 0.018 Uiso 1 1 calc R U . . .
C19 C 0.10031(13) 0.52897(8) 0.83149(10) 0.0109(3) Uani 1 1 d . . . . .
C20 C 0.06322(13) 0.76498(9) 0.58023(11) 0.0134(3) Uani 1 1 d . . . . .
C21 C 0.40813(18) 0.54173(12) 0.37731(14) 0.0289(4) Uani 1 1 d . . . . .
H21A H 0.3708 0.5257 0.4407 0.043 Uiso 1 1 calc R U . . .
H21B H 0.4977 0.5244 0.3802 0.043 Uiso 1 1 calc R U . . .
H21C H 0.3624 0.5118 0.3209 0.043 Uiso 1 1 calc R U . . .


_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
Cd01 O1 2.2911(10) . ?
Cd01 N1 2.3328(12) . ?
Cd01 O1 2.3413(10) 3_567 ?
Cd01 N2 2.3476(12) . ?
Cd01 O3 2.3522(10) 4_576 ?
Cd01 O4 2.4573(11) 4_576 ?
Cd01 O2 2.5948(11) . ?
O1 C19 1.2857(17) . ?
O1 Cd01 2.3413(10) 3_567 ?
O2 C19 1.2411(18) . ?
O3 C20 1.2714(17) . ?
O3 Cd01 2.3522(10) 4_575 ?
O4 C20 1.2553(18) . ?
O4 Cd01 2.4573(11) 4_575 ?
O5 H5A 0.849(10) . ?
O5 H5B 0.847(10) . ?
O6 C21 1.398(2) . ?
O6 H6A 0.856(16) . ?
N1 C1 1.3348(19) . ?
N1 C5 1.3451(18) . ?
N2 C10 1.3415(18) . ?
N2 C6 1.3468(18) . ?
C1 C2 1.391(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(2) . ?
C2 C11 1.504(2) . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(2) . ?
C6 C7 1.393(2) . ?
C7 C8 1.389(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(2) . ?
C9 C12 1.507(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C19 1.5264(19) . ?
C13 C18 1.5322(19) . ?
C13 C14 1.538(2) . ?
C13 H13 1.0000 . ?
C14 C15 1.5323(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5329(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.5216(19) . ?
C16 C17 1.543(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.5319(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd01 N1 139.58(4) . . ?
O1 Cd01 O1 72.51(4) . 3_567 ?
N1 Cd01 O1 141.47(4) . 3_567 ?
O1 Cd01 N2 102.63(4) . . ?
N1 Cd01 N2 70.40(4) . . ?
O1 Cd01 N2 83.58(4) 3_567 . ?
O1 Cd01 O3 88.97(4) . 4_576 ?
N1 Cd01 O3 91.53(4) . 4_576 ?
O1 Cd01 O3 113.74(4) 3_567 4_576 ?
N2 Cd01 O3 161.66(4) . 4_576 ?
O1 Cd01 O4 123.61(4) . 4_576 ?
N1 Cd01 O4 87.98(4) . 4_576 ?
O1 Cd01 O4 84.58(4) 3_567 4_576 ?
N2 Cd01 O4 125.56(4) . 4_576 ?
O3 Cd01 O4 54.27(3) 4_576 4_576 ?
O1 Cd01 O2 53.00(3) . . ?
N1 Cd01 O2 86.94(4) . . ?
O1 Cd01 O2 123.07(3) 3_567 . ?
N2 Cd01 O2 92.48(4) . . ?
O3 Cd01 O2 83.14(3) 4_576 . ?
O4 Cd01 O2 136.92(3) 4_576 . ?
C19 O1 Cd01 99.62(8) . . ?
C19 O1 Cd01 148.53(9) . 3_567 ?
Cd01 O1 Cd01 107.49(4) . 3_567 ?
C19 O2 Cd01 86.56(8) . . ?
C20 O3 Cd01 94.56(9) . 4_575 ?
C20 O4 Cd01 90.10(9) . 4_575 ?
H5A O5 H5B 108.1(17) . . ?
C21 O6 H6A 106.8(17) . . ?
C1 N1 C5 118.97(13) . . ?
C1 N1 Cd01 122.73(10) . . ?
C5 N1 Cd01 118.30(9) . . ?
C10 N2 C6 119.25(13) . . ?
C10 N2 Cd01 122.85(10) . . ?
C6 N2 Cd01 117.83(9) . . ?
N1 C1 C2 124.15(14) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 116.45(14) . . ?
C3 C2 C11 123.16(14) . . ?
C1 C2 C11 120.38(14) . . ?
C4 C3 C2 120.26(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.29(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.87(13) . . ?
N1 C5 C6 116.81(13) . . ?
C4 C5 C6 122.32(13) . . ?
N2 C6 C7 121.03(13) . . ?
N2 C6 C5 116.56(12) . . ?
C7 C6 C5 122.40(13) . . ?
C8 C7 C6 119.25(14) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.98(14) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 117.16(14) . . ?
C8 C9 C12 122.41(14) . . ?
C10 C9 C12 120.43(14) . . ?
N2 C10 C9 123.31(14) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C13 C18 113.50(12) . . ?
C19 C13 C14 110.72(11) . . ?
C18 C13 C14 110.29(12) . . ?
C19 C13 H13 107.3 . . ?
C18 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C15 C14 C13 111.23(12) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 110.12(12) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C20 C16 C15 113.50(12) . . ?
C20 C16 C17 109.00(12) . . ?
C15 C16 C17 110.01(11) . . ?
C20 C16 H16 108.1 . . ?
C15 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C17 C16 111.83(12) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 113.06(11) . . ?
C17 C18 H18A 109.0 . . ?
C13 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C13 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
O2 C19 O1 120.77(13) . . ?
O2 C19 C13 122.01(12) . . ?
O1 C19 C13 117.21(12) . . ?
O4 C20 O3 120.66(13) . . ?
O4 C20 C16 121.18(13) . . ?
O3 C20 C16 118.09(13) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C5 N1 C1 C2 -1.1(2) . . . . ?
Cd01 N1 C1 C2 178.96(11) . . . . ?
N1 C1 C2 C3 0.9(2) . . . . ?
N1 C1 C2 C11 179.79(14) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C11 C2 C3 C4 -178.76(14) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C1 N1 C5 C4 0.3(2) . . . . ?
Cd01 N1 C5 C4 -179.79(10) . . . . ?
C1 N1 C5 C6 -179.33(13) . . . . ?
Cd01 N1 C5 C6 0.60(16) . . . . ?
C3 C4 C5 N1 0.7(2) . . . . ?
C3 C4 C5 C6 -179.76(13) . . . . ?
C10 N2 C6 C7 0.0(2) . . . . ?
Cd01 N2 C6 C7 -177.10(10) . . . . ?
C10 N2 C6 C5 -179.28(12) . . . . ?
Cd01 N2 C6 C5 3.61(16) . . . . ?
N1 C5 C6 N2 -2.81(19) . . . . ?
C4 C5 C6 N2 177.59(13) . . . . ?
N1 C5 C6 C7 177.92(13) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
N2 C6 C7 C8 -0.4(2) . . . . ?
C5 C6 C7 C8 178.86(13) . . . . ?
C6 C7 C8 C9 0.1(2) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C8 C9 C12 179.85(14) . . . . ?
C6 N2 C10 C9 0.7(2) . . . . ?
Cd01 N2 C10 C9 177.63(11) . . . . ?
C8 C9 C10 N2 -0.9(2) . . . . ?
C12 C9 C10 N2 179.73(14) . . . . ?
C19 C13 C14 C15 70.53(15) . . . . ?
C18 C13 C14 C15 -55.94(15) . . . . ?
C13 C14 C15 C16 59.88(15) . . . . ?
C14 C15 C16 C20 179.10(12) . . . . ?
C14 C15 C16 C17 -58.48(15) . . . . ?
C20 C16 C17 C18 179.88(12) . . . . ?
C15 C16 C17 C18 54.83(15) . . . . ?
C16 C17 C18 C13 -52.49(16) . . . . ?
C19 C13 C18 C17 -72.56(16) . . . . ?
C14 C13 C18 C17 52.33(16) . . . . ?
Cd01 O2 C19 O1 -2.23(12) . . . . ?
Cd01 O2 C19 C13 178.04(12) . . . . ?
Cd01 O1 C19 O2 2.55(14) . . . . ?
Cd01 O1 C19 O2 -146.82(13) 3_567 . . . ?
Cd01 O1 C19 C13 -177.70(10) . . . . ?
Cd01 O1 C19 C13 32.9(2) 3_567 . . . ?
C18 C13 C19 O2 -1.40(19) . . . . ?
C14 C13 C19 O2 -126.06(14) . . . . ?
C18 C13 C19 O1 178.86(12) . . . . ?
C14 C13 C19 O1 54.19(16) . . . . ?
Cd01 O4 C20 O3 -6.41(14) 4_575 . . . ?
Cd01 O4 C20 C16 170.63(12) 4_575 . . . ?
Cd01 O3 C20 O4 6.72(14) 4_575 . . . ?
Cd01 O3 C20 C16 -170.41(11) 4_575 . . . ?
C15 C16 C20 O4 37.05(19) . . . . ?
C17 C16 C20 O4 -85.93(16) . . . . ?
C15 C16 C20 O3 -145.83(13) . . . . ?
C17 C16 C20 O3 91.19(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.849(10) 1.909(10) 2.7423(16) 167(2) 4_575
O5 H5B O3 0.847(10) 1.902(10) 2.7418(16) 171.4(19) .
O6 H6A O5 0.856(16) 1.842(17) 2.697(2) 177(3) .

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057


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

data_mo_211GOI15_0m
_database_code_depnum_ccdc_archive 'CCDC 1555263'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 Cd2 N4 O10'
_chemical_formula_sum            'C40 H48 Cd2 N4 O10'
_chemical_formula_weight         969.62

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.9591(4)
_cell_length_b                   11.3715(4)
_cell_length_c                   16.5949(5)
_cell_angle_alpha                89.2412(6)
_cell_angle_beta                 73.2173(5)
_cell_angle_gamma                84.5276(6)
_cell_volume                     1970.75(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.142
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40494
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8998
_reflns_number_gt                8285
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+2.1949P] 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         8998
_refine_ls_number_parameters     525
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0544
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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 0.36821(2) 0.42733(2) 0.47799(2) 0.01368(4) Uani 1 1 d . . . . .
Cd2 Cd 0.36017(2) 0.09129(2) 0.97678(2) 0.01332(4) Uani 1 1 d . . . . .
O1 O 0.47994(13) 0.26025(12) 0.41581(9) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.34619(14) 0.12926(13) 0.48270(9) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.28497(14) 0.09924(14) 0.19278(9) 0.0233(3) Uani 1 1 d . . . . .
O4 O 0.44976(12) 0.03125(12) 0.08487(8) 0.0148(3) Uani 1 1 d . . . . .
O5 O 0.22365(13) 0.31322(13) 0.57094(9) 0.0190(3) Uani 1 1 d D . . . .
H5A H 0.252(3) 0.327(3) 0.6126(15) 0.054(10) Uiso 1 1 d D . . . .
H5B H 0.264(3) 0.2477(19) 0.5470(17) 0.049(9) Uiso 1 1 d D . . . .
O6 O 0.46424(13) 0.24207(12) 0.91929(9) 0.0182(3) Uani 1 1 d . . . . .
O7 O 0.32932(14) 0.38916(13) 0.99286(9) 0.0243(3) Uani 1 1 d . . . . .
O8 O 0.31143(14) 0.39116(15) 0.68977(9) 0.0258(3) Uani 1 1 d . . . . .
O9 O 0.45247(12) 0.47424(12) 0.58529(8) 0.0152(3) Uani 1 1 d . . . . .
O10 O 0.19965(14) 0.21271(13) 1.07369(9) 0.0200(3) Uani 1 1 d D . . . .
H10A H 0.221(3) 0.186(2) 1.1151(14) 0.046(9) Uiso 1 1 d D . . . .
H10B H 0.233(3) 0.276(2) 1.056(2) 0.065(11) Uiso 1 1 d D . . . .
N1 N 0.23632(16) 0.60677(15) 0.50028(11) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.22835(15) 0.43258(14) 0.39457(10) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.21950(15) 0.11006(14) 0.88848(10) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.24413(15) -0.06926(14) 0.99214(10) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.2428(2) 0.69056(19) 0.55477(14) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.3133 0.6842 0.5776 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1510(2) 0.78577(19) 0.57909(14) 0.0238(4) Uani 1 1 d . . . . .
H2 H 0.1599 0.8440 0.6170 0.029 Uiso 1 1 calc R U . . .
C3 C 0.04564(19) 0.79582(18) 0.54775(13) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.04099(18) 0.71038(17) 0.48943(12) 0.0169(4) Uani 1 1 d . . . . .
H4 H -0.0279 0.7155 0.4652 0.020 Uiso 1 1 calc R U . . .
C5 C 0.13750(18) 0.61751(17) 0.46674(12) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.13791(17) 0.52421(17) 0.40344(12) 0.0149(4) Uani 1 1 d . . . . .
C7 C 0.05182(19) 0.53143(18) 0.35630(12) 0.0182(4) Uani 1 1 d . . . . .
H7 H -0.0116 0.5967 0.3641 0.022 Uiso 1 1 calc R U . . .
C8 C 0.05812(19) 0.44270(18) 0.29707(13) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.15115(19) 0.34827(18) 0.28969(13) 0.0198(4) Uani 1 1 d . . . . .
H9 H 0.1583 0.2854 0.2510 0.024 Uiso 1 1 calc R U . . .
C10 C 0.23308(19) 0.34661(18) 0.33913(13) 0.0188(4) Uani 1 1 d . . . . .
H10 H 0.2959 0.2813 0.3336 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0600(2) 0.89358(18) 0.57762(14) 0.0233(4) Uani 1 1 d . . . . .
H11A H -0.0235 0.9698 0.5710 0.035 Uiso 1 1 calc R U . . .
H11B H -0.1048 0.8823 0.6371 0.035 Uiso 1 1 calc R U . . .
H11C H -0.1205 0.8924 0.5443 0.035 Uiso 1 1 calc R U . . .
C12 C -0.0310(2) 0.4483(2) 0.24296(16) 0.0335(5) Uani 1 1 d . . . . .
H12A H 0.0061 0.4908 0.1912 0.050 Uiso 1 1 calc R U . . .
H12B H -0.1136 0.4899 0.2738 0.050 Uiso 1 1 calc R U . . .
H12C H -0.0438 0.3680 0.2286 0.050 Uiso 1 1 calc R U . . .
C13 C 0.44717(18) 0.15549(17) 0.43032(12) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.54137(18) 0.05435(17) 0.38160(12) 0.0176(4) Uani 1 1 d . . . . .
H14 H 0.5998 0.0284 0.4162 0.021 Uiso 1 1 calc R U . . .
C15 C 0.62565(18) 0.09223(19) 0.29601(12) 0.0194(4) Uani 1 1 d . . . . .
H15A H 0.6657 0.1640 0.3038 0.023 Uiso 1 1 calc R U . . .
H15B H 0.6950 0.0288 0.2728 0.023 Uiso 1 1 calc R U . . .
C16 C 0.54839(18) 0.11753(17) 0.23353(12) 0.0171(4) Uani 1 1 d . . . . .
H16A H 0.6071 0.1352 0.1780 0.021 Uiso 1 1 calc R U . . .
H16B H 0.4871 0.1882 0.2529 0.021 Uiso 1 1 calc R U . . .
C17 C 0.47394(18) 0.01246(17) 0.22367(12) 0.0167(4) Uani 1 1 d . . . . .
H17 H 0.5371 -0.0554 0.1972 0.020 Uiso 1 1 calc R U . . .
C18 C 0.39227(19) -0.02589(18) 0.30961(12) 0.0181(4) Uani 1 1 d . . . . .
H18A H 0.3240 0.0378 0.3342 0.022 Uiso 1 1 calc R U . . .
H18B H 0.3509 -0.0970 0.3022 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4732(2) -0.05316(17) 0.36985(12) 0.0204(4) Uani 1 1 d . . . . .
H19A H 0.5376 -0.1207 0.3473 0.024 Uiso 1 1 calc R U . . .
H19B H 0.4175 -0.0759 0.4251 0.024 Uiso 1 1 calc R U . . .
C20 C 0.39483(18) 0.05005(16) 0.16410(12) 0.0149(4) Uani 1 1 d . . . . .
C21 C 0.20923(19) 0.20142(18) 0.83810(13) 0.0190(4) Uani 1 1 d . . . . .
H21 H 0.2643 0.2623 0.8342 0.023 Uiso 1 1 calc R U . . .
C22 C 0.12279(19) 0.21135(18) 0.79180(13) 0.0209(4) Uani 1 1 d . . . . .
H22 H 0.1197 0.2773 0.7565 0.025 Uiso 1 1 calc R U . . .
C23 C 0.03973(18) 0.12395(18) 0.79706(12) 0.0184(4) Uani 1 1 d . . . . .
C24 C 0.04974(18) 0.02942(18) 0.84970(12) 0.0175(4) Uani 1 1 d . . . . .
H24 H -0.0054 -0.0317 0.8555 0.021 Uiso 1 1 calc R U . . .
C25 C 0.14079(17) 0.02446(17) 0.89404(12) 0.0148(4) Uani 1 1 d . . . . .
C26 C 0.15878(17) -0.07737(17) 0.94844(12) 0.0152(4) Uani 1 1 d . . . . .
C27 C 0.09444(19) -0.17769(17) 0.95177(12) 0.0183(4) Uani 1 1 d . . . . .
H27 H 0.0338 -0.1812 0.9212 0.022 Uiso 1 1 calc R U . . .
C28 C 0.11910(19) -0.27286(18) 1.00001(13) 0.0199(4) Uani 1 1 d . . . . .
C29 C 0.20714(19) -0.26278(18) 1.04456(13) 0.0199(4) Uani 1 1 d . . . . .
H29 H 0.2260 -0.3260 1.0784 0.024 Uiso 1 1 calc R U . . .
C30 C 0.26735(18) -0.16033(17) 1.03955(12) 0.0181(4) Uani 1 1 d . . . . .
H30 H 0.3270 -0.1542 1.0706 0.022 Uiso 1 1 calc R U . . .
C31 C -0.0547(2) 0.1306(2) 0.74653(14) 0.0255(4) Uani 1 1 d . . . . .
H31A H -0.0084 0.1271 0.6864 0.038 Uiso 1 1 calc R U . . .
H31B H -0.1099 0.2050 0.7597 0.038 Uiso 1 1 calc R U . . .
H31C H -0.1073 0.0641 0.7607 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0550(2) -0.38342(19) 1.00220(15) 0.0284(5) Uani 1 1 d . . . . .
H32A H 0.0037 -0.3775 0.9625 0.043 Uiso 1 1 calc R U . . .
H32B H -0.0009 -0.3943 1.0592 0.043 Uiso 1 1 calc R U . . .
H32C H 0.1199 -0.4511 0.9864 0.043 Uiso 1 1 calc R U . . .
C33 C 0.42939(18) 0.35087(17) 0.93828(12) 0.0155(4) Uani 1 1 d . . . . .
C34 C 0.52155(19) 0.43995(17) 0.89168(12) 0.0161(4) Uani 1 1 d . . . . .
H34 H 0.5718 0.4612 0.9301 0.019 Uiso 1 1 calc R U . . .
C35 C 0.4487(2) 0.55467(17) 0.87335(12) 0.0191(4) Uani 1 1 d . . . . .
H35A H 0.3854 0.5855 0.9260 0.023 Uiso 1 1 calc R U . . .
H35B H 0.5097 0.6148 0.8528 0.023 Uiso 1 1 calc R U . . .
C36 C 0.37989(19) 0.53405(17) 0.80771(12) 0.0177(4) Uani 1 1 d . . . . .
H36A H 0.3358 0.6097 0.7962 0.021 Uiso 1 1 calc R U . . .
H36B H 0.3143 0.4785 0.8301 0.021 Uiso 1 1 calc R U . . .
C37 C 0.47431(18) 0.48325(17) 0.72525(12) 0.0159(4) Uani 1 1 d . . . . .
H37 H 0.5334 0.5440 0.6991 0.019 Uiso 1 1 calc R U . . .
C38 C 0.55391(18) 0.37092(17) 0.74168(12) 0.0168(4) Uani 1 1 d . . . . .
H38A H 0.4973 0.3066 0.7588 0.020 Uiso 1 1 calc R U . . .
H38B H 0.6204 0.3457 0.6888 0.020 Uiso 1 1 calc R U . . .
C39 C 0.61820(18) 0.39045(18) 0.80994(12) 0.0173(4) Uani 1 1 d . . . . .
H39A H 0.6842 0.4462 0.7894 0.021 Uiso 1 1 calc R U . . .
H39B H 0.6616 0.3145 0.8216 0.021 Uiso 1 1 calc R U . . .
C40 C 0.40580(18) 0.44781(17) 0.66303(12) 0.0164(4) 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
Cd1 O1 2.2478(13) . ?
Cd1 O9 2.3188(13) . ?
Cd1 O9 2.3269(13) 2_666 ?
Cd1 N2 2.3399(16) . ?
Cd1 O5 2.3453(15) . ?
Cd1 N1 2.3533(16) . ?
Cd2 O6 2.2028(14) . ?
Cd2 N4 2.2931(16) . ?
Cd2 O4 2.3463(13) 1_556 ?
Cd2 O10 2.3557(14) . ?
Cd2 O4 2.3623(13) 2_656 ?
Cd2 N3 2.4088(16) . ?
O1 C13 1.277(2) . ?
O2 C13 1.253(2) . ?
O3 C20 1.240(2) . ?
O4 C20 1.289(2) . ?
O4 Cd2 2.3463(13) 1_554 ?
O4 Cd2 2.3623(13) 2_656 ?
O5 H5A 0.861(17) . ?
O5 H5B 0.866(17) . ?
O6 C33 1.275(2) . ?
O7 C33 1.248(2) . ?
O8 C40 1.239(2) . ?
O9 C40 1.286(2) . ?
O9 Cd1 2.3268(13) 2_666 ?
O10 H10A 0.831(16) . ?
O10 H10B 0.851(17) . ?
N1 C1 1.343(3) . ?
N1 C5 1.349(2) . ?
N2 C10 1.338(2) . ?
N2 C6 1.346(2) . ?
N3 C21 1.342(3) . ?
N3 C25 1.346(2) . ?
N4 C30 1.342(3) . ?
N4 C26 1.349(2) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 C11 1.503(3) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.502(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(3) . ?
C8 C12 1.503(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.536(3) . ?
C14 C19 1.535(3) . ?
C14 C15 1.536(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.526(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.545(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.525(3) . ?
C17 C18 1.532(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(3) . ?
C23 C31 1.505(3) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.492(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 C32 1.493(3) . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.539(3) . ?
C34 C39 1.535(3) . ?
C34 C35 1.537(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.525(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.538(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.519(3) . ?
C37 C38 1.544(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.525(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 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
O1 Cd1 O9 106.99(5) . . ?
O1 Cd1 O9 87.89(5) . 2_666 ?
O9 Cd1 O9 73.97(5) . 2_666 ?
O1 Cd1 N2 93.01(5) . . ?
O9 Cd1 N2 159.65(5) . . ?
O9 Cd1 N2 111.40(5) 2_666 . ?
O1 Cd1 O5 89.28(5) . . ?
O9 Cd1 O5 90.27(5) . . ?
O9 Cd1 O5 162.38(5) 2_666 . ?
N2 Cd1 O5 86.12(5) . . ?
O1 Cd1 N1 161.08(6) . . ?
O9 Cd1 N1 90.79(5) . . ?
O9 Cd1 N1 90.96(5) 2_666 . ?
N2 Cd1 N1 69.87(6) . . ?
O5 Cd1 N1 97.23(5) . . ?
O6 Cd2 N4 160.70(6) . . ?
O6 Cd2 O4 104.64(5) . 1_556 ?
N4 Cd2 O4 92.82(5) . 1_556 ?
O6 Cd2 O10 93.06(5) . . ?
N4 Cd2 O10 95.20(5) . . ?
O4 Cd2 O10 89.77(5) 1_556 . ?
O6 Cd2 O4 87.41(5) . 2_656 ?
N4 Cd2 O4 90.11(5) . 2_656 ?
O4 Cd2 O4 72.57(5) 1_556 2_656 ?
O10 Cd2 O4 161.82(5) . 2_656 ?
O6 Cd2 N3 93.42(5) . . ?
N4 Cd2 N3 69.88(6) . . ?
O4 Cd2 N3 161.61(5) 1_556 . ?
O10 Cd2 N3 85.78(5) . . ?
O4 Cd2 N3 112.35(5) 2_656 . ?
C13 O1 Cd1 126.41(12) . . ?
C20 O4 Cd2 124.99(12) . 1_554 ?
C20 O4 Cd2 127.00(12) . 2_656 ?
Cd2 O4 Cd2 107.43(5) 1_554 2_656 ?
Cd1 O5 H5A 93(2) . . ?
Cd1 O5 H5B 92(2) . . ?
H5A O5 H5B 108(2) . . ?
C33 O6 Cd2 126.16(12) . . ?
C40 O9 Cd1 124.64(12) . . ?
C40 O9 Cd1 129.33(12) . 2_666 ?
Cd1 O9 Cd1 106.03(5) . 2_666 ?
Cd2 O10 H10A 94(2) . . ?
Cd2 O10 H10B 94(2) . . ?
H10A O10 H10B 112(2) . . ?
C1 N1 C5 118.39(17) . . ?
C1 N1 Cd1 122.93(14) . . ?
C5 N1 Cd1 117.87(12) . . ?
C10 N2 C6 118.40(17) . . ?
C10 N2 Cd1 122.50(13) . . ?
C6 N2 Cd1 119.09(12) . . ?
C21 N3 C25 118.04(17) . . ?
C21 N3 Cd2 125.20(13) . . ?
C25 N3 Cd2 116.67(13) . . ?
C30 N4 C26 119.09(17) . . ?
C30 N4 Cd2 120.39(13) . . ?
C26 N4 Cd2 120.33(13) . . ?
N1 C1 C2 122.72(19) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.71(19) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.39(18) . . ?
C2 C3 C11 120.84(18) . . ?
C4 C3 C11 121.75(18) . . ?
C5 C4 C3 119.99(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.73(17) . . ?
N1 C5 C6 116.19(16) . . ?
C4 C5 C6 122.08(17) . . ?
N2 C6 C7 121.60(17) . . ?
N2 C6 C5 115.79(17) . . ?
C7 C6 C5 122.61(17) . . ?
C6 C7 C8 120.12(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 117.30(18) . . ?
C9 C8 C12 120.71(19) . . ?
C7 C8 C12 121.99(19) . . ?
C10 C9 C8 119.37(18) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 123.19(18) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 124.94(17) . . ?
O2 C13 C14 117.99(17) . . ?
O1 C13 C14 117.04(17) . . ?
C19 C14 C15 109.89(16) . . ?
C19 C14 C13 112.09(16) . . ?
C15 C14 C13 113.11(16) . . ?
C19 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
C13 C14 H14 107.1 . . ?
C16 C15 C14 111.65(16) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 112.20(16) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C20 C17 C18 112.89(16) . . ?
C20 C17 C16 107.60(16) . . ?
C18 C17 C16 110.75(15) . . ?
C20 C17 H17 108.5 . . ?
C18 C17 H17 108.5 . . ?
C16 C17 H17 108.5 . . ?
C19 C18 C17 111.36(16) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C14 111.01(16) . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C14 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O3 C20 O4 123.61(18) . . ?
O3 C20 C17 119.72(17) . . ?
O4 C20 C17 116.64(16) . . ?
N3 C21 C22 123.24(19) . . ?
N3 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 119.65(19) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 117.19(18) . . ?
C24 C23 C31 121.52(18) . . ?
C22 C23 C31 121.28(19) . . ?
C23 C24 C25 120.04(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N3 C25 C24 121.84(18) . . ?
N3 C25 C26 116.13(17) . . ?
C24 C25 C26 122.01(17) . . ?
N4 C26 C27 121.39(18) . . ?
N4 C26 C25 116.75(17) . . ?
C27 C26 C25 121.82(17) . . ?
C26 C27 C28 119.81(18) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 117.93(18) . . ?
C29 C28 C32 121.13(19) . . ?
C27 C28 C32 120.93(19) . . ?
C30 C29 C28 119.75(19) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N4 C30 C29 122.03(18) . . ?
N4 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O6 125.07(18) . . ?
O7 C33 C34 118.42(17) . . ?
O6 C33 C34 116.48(16) . . ?
C39 C34 C35 109.67(16) . . ?
C39 C34 C33 113.77(16) . . ?
C35 C34 C33 111.61(16) . . ?
C39 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C33 C34 H34 107.1 . . ?
C36 C35 C34 111.29(16) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 111.23(16) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C40 C37 C36 111.96(16) . . ?
C40 C37 C38 106.53(15) . . ?
C36 C37 C38 111.01(15) . . ?
C40 C37 H37 109.1 . . ?
C36 C37 H37 109.1 . . ?
C38 C37 H37 109.1 . . ?
C39 C38 C37 112.34(16) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C34 111.89(16) . . ?
C38 C39 H39A 109.2 . . ?
C34 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C34 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
O8 C40 O9 124.05(18) . . ?
O8 C40 C37 117.94(17) . . ?
O9 C40 C37 117.95(16) . . ?

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
C5 N1 C1 C2 1.4(3) . . . . ?
Cd1 N1 C1 C2 -168.03(17) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C1 C2 C3 C11 175.7(2) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C11 C3 C4 C5 -176.54(19) . . . . ?
C1 N1 C5 C4 -2.2(3) . . . . ?
Cd1 N1 C5 C4 167.73(14) . . . . ?
C1 N1 C5 C6 177.48(18) . . . . ?
Cd1 N1 C5 C6 -12.6(2) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 C6 -179.17(18) . . . . ?
C10 N2 C6 C7 -0.6(3) . . . . ?
Cd1 N2 C6 C7 -179.42(14) . . . . ?
C10 N2 C6 C5 179.86(17) . . . . ?
Cd1 N2 C6 C5 1.1(2) . . . . ?
N1 C5 C6 N2 7.6(2) . . . . ?
C4 C5 C6 N2 -172.67(18) . . . . ?
N1 C5 C6 C7 -171.89(18) . . . . ?
C4 C5 C6 C7 7.8(3) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 178.89(18) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C6 C7 C8 C12 -178.4(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C12 C8 C9 C10 178.8(2) . . . . ?
C6 N2 C10 C9 1.1(3) . . . . ?
Cd1 N2 C10 C9 179.83(15) . . . . ?
C8 C9 C10 N2 -0.3(3) . . . . ?
Cd1 O1 C13 O2 -0.4(3) . . . . ?
Cd1 O1 C13 C14 -178.32(12) . . . . ?
O2 C13 C14 C19 29.2(2) . . . . ?
O1 C13 C14 C19 -152.69(17) . . . . ?
O2 C13 C14 C15 154.16(17) . . . . ?
O1 C13 C14 C15 -27.8(2) . . . . ?
C19 C14 C15 C16 56.1(2) . . . . ?
C13 C14 C15 C16 -70.0(2) . . . . ?
C14 C15 C16 C17 -54.3(2) . . . . ?
C15 C16 C17 C20 176.82(15) . . . . ?
C15 C16 C17 C18 53.0(2) . . . . ?
C20 C17 C18 C19 -175.34(16) . . . . ?
C16 C17 C18 C19 -54.6(2) . . . . ?
C17 C18 C19 C14 57.9(2) . . . . ?
C15 C14 C19 C18 -57.8(2) . . . . ?
C13 C14 C19 C18 68.9(2) . . . . ?
Cd2 O4 C20 O3 2.6(3) 1_554 . . . ?
Cd2 O4 C20 O3 -167.56(14) 2_656 . . . ?
Cd2 O4 C20 C17 -175.21(12) 1_554 . . . ?
Cd2 O4 C20 C17 14.7(2) 2_656 . . . ?
C18 C17 C20 O3 33.3(2) . . . . ?
C16 C17 C20 O3 -89.2(2) . . . . ?
C18 C17 C20 O4 -148.85(17) . . . . ?
C16 C17 C20 O4 88.64(19) . . . . ?
C25 N3 C21 C22 -0.3(3) . . . . ?
Cd2 N3 C21 C22 -176.63(15) . . . . ?
N3 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C22 C23 C31 -179.08(19) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C31 C23 C24 C25 178.32(18) . . . . ?
C21 N3 C25 C24 -0.5(3) . . . . ?
Cd2 N3 C25 C24 176.14(14) . . . . ?
C21 N3 C25 C26 177.93(16) . . . . ?
Cd2 N3 C25 C26 -5.4(2) . . . . ?
C23 C24 C25 N3 0.9(3) . . . . ?
C23 C24 C25 C26 -177.45(17) . . . . ?
C30 N4 C26 C27 0.2(3) . . . . ?
Cd2 N4 C26 C27 175.06(14) . . . . ?
C30 N4 C26 C25 -177.55(16) . . . . ?
Cd2 N4 C26 C25 -2.7(2) . . . . ?
N3 C25 C26 N4 5.4(2) . . . . ?
C24 C25 C26 N4 -176.15(17) . . . . ?
N3 C25 C26 C27 -172.31(17) . . . . ?
C24 C25 C26 C27 6.1(3) . . . . ?
N4 C26 C27 C28 -0.9(3) . . . . ?
C25 C26 C27 C28 176.71(17) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C26 C27 C28 C32 -177.72(19) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C32 C28 C29 C30 178.4(2) . . . . ?
C26 N4 C30 C29 0.5(3) . . . . ?
Cd2 N4 C30 C29 -174.38(15) . . . . ?
C28 C29 C30 N4 -0.4(3) . . . . ?
Cd2 O6 C33 O7 -0.3(3) . . . . ?
Cd2 O6 C33 C34 177.45(12) . . . . ?
O7 C33 C34 C39 -162.78(17) . . . . ?
O6 C33 C34 C39 19.3(2) . . . . ?
O7 C33 C34 C35 -38.0(2) . . . . ?
O6 C33 C34 C35 144.05(17) . . . . ?
C39 C34 C35 C36 58.0(2) . . . . ?
C33 C34 C35 C36 -69.0(2) . . . . ?
C34 C35 C36 C37 -57.7(2) . . . . ?
C35 C36 C37 C40 172.87(16) . . . . ?
C35 C36 C37 C38 54.0(2) . . . . ?
C40 C37 C38 C39 -174.43(15) . . . . ?
C36 C37 C38 C39 -52.3(2) . . . . ?
C37 C38 C39 C34 54.0(2) . . . . ?
C35 C34 C39 C38 -56.0(2) . . . . ?
C33 C34 C39 C38 69.8(2) . . . . ?
Cd1 O9 C40 O8 1.9(3) . . . . ?
Cd1 O9 C40 O8 -177.42(14) 2_666 . . . ?
Cd1 O9 C40 C37 178.90(12) . . . . ?
Cd1 O9 C40 C37 -0.4(2) 2_666 . . . ?
C36 C37 C40 O8 -45.4(2) . . . . ?
C38 C37 C40 O8 76.1(2) . . . . ?
C36 C37 C40 O9 137.37(18) . . . . ?
C38 C37 C40 O9 -101.11(19) . . . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.071


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

data_mo_092SMV15_0m
_database_code_depnum_ccdc_archive 'CCDC 1555265'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 Cd N2 O4, C H4 O'
_chemical_formula_sum            'C27 H38 Cd N2 O5'
_chemical_formula_weight         582.99

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.3522(6)
_cell_length_b                   11.1636(6)
_cell_length_c                   12.9507(7)
_cell_angle_alpha                71.9869(10)
_cell_angle_beta                 70.4676(10)
_cell_angle_gamma                82.4361(11)
_cell_volume                     1340.75(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9558
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/4, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26684
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5462
_reflns_number_gt                5248
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.7567P] 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         5462
_refine_ls_number_parameters     423
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_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 0.57440(2) 0.87971(2) 0.41540(2) 0.02747(7) Uani 1 1 d . . . . .
C27 C 0.3723(6) 1.0840(11) 0.1322(6) 0.1383(19) Uani 0.715(5) 1 d D U P A 1
H27A H 0.3685 1.1051 0.1996 0.207 Uiso 0.7154 1 calc . U P A 1
H27B H 0.3499 0.9973 0.1523 0.207 Uiso 0.7154 1 calc . U P A 1
H27C H 0.3077 1.1367 0.0981 0.207 Uiso 0.7154 1 calc . U P A 1
O5 O 0.5177(6) 1.1047(7) 0.0465(4) 0.1320(17) Uani 0.715(5) 1 d D U P A 1
H5 H 0.5737 1.0905 0.0814 0.198 Uiso 0.715(5) 1 calc DR U P A 1
C27A C 0.4068(17) 1.180(2) 0.1116(18) 0.1364(19) Uani 0.285(5) 1 d D U P A 2
H27D H 0.4833 1.2273 0.1008 0.205 Uiso 0.2846 1 calc . U P A 2
H27E H 0.4276 1.1411 0.0508 0.205 Uiso 0.2846 1 calc . U P A 2
H27F H 0.3891 1.1152 0.1834 0.205 Uiso 0.2846 1 calc . U P A 2
O5A O 0.2792(14) 1.2676(15) 0.1114(12) 0.135(2) Uani 0.285(5) 1 d D U P A 2
H5A H 0.2280 1.2396 0.0885 0.202 Uiso 0.285(5) 1 calc R U P A 2
O1 O 0.38503(15) 1.00465(17) 0.46795(15) 0.0402(4) Uani 1 1 d . . . . .
O2 O 0.3164(2) 0.83363(19) 0.4580(2) 0.0619(6) Uani 1 1 d . . . . .
O3 O 0.63964(17) 0.99747(17) 0.21678(15) 0.0465(4) Uani 1 1 d D . . . .
O4 O 0.80423(19) 0.9231(2) 0.29153(14) 0.0496(4) Uani 1 1 d . . . . .
N1 N 0.65106(19) 0.69595(17) 0.53042(15) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.5937(2) 0.70730(18) 0.34170(17) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.6860(3) 0.6957(2) 0.6209(2) 0.0402(5) Uani 1 1 d . . . . .
H1 H 0.6655 0.7676 0.6459 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7511(3) 0.5944(2) 0.6796(2) 0.0425(5) Uani 1 1 d . . . . .
H2 H 0.7762 0.6002 0.7404 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7783(2) 0.4843(2) 0.64696(18) 0.0344(4) Uani 1 1 d D . . . .
C4 C 0.7353(2) 0.4822(2) 0.55621(18) 0.0329(4) Uani 1 1 d . . . . .
H4 H 0.7465 0.4086 0.5344 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6757(2) 0.58944(19) 0.49809(17) 0.0288(4) Uani 1 1 d . . . . .
C6 C 0.6443(2) 0.5964(2) 0.39163(17) 0.0288(4) Uani 1 1 d . . . . .
C7 C 0.6734(2) 0.4970(2) 0.34268(19) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.7053 0.4198 0.3806 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6553(2) 0.5122(2) 0.23755(19) 0.0354(5) Uani 1 1 d D . . . .
C9 C 0.6006(3) 0.6277(2) 0.1889(2) 0.0464(6) Uani 1 1 d . . . . .
H9 H 0.5843 0.6422 0.1195 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5704(3) 0.7208(2) 0.2432(2) 0.0476(6) Uani 1 1 d . . . . .
H10 H 0.5320 0.7968 0.2098 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8586(8) 0.3744(6) 0.7052(6) 0.0411(9) Uani 0.612(12) 1 d D U P B 1
C12 C 0.9674(7) 0.4246(6) 0.7381(7) 0.0575(14) Uani 0.612(12) 1 d D U P B 1
H12A H 1.0264 0.4801 0.6712 0.086 Uiso 0.612(12) 1 calc R U P B 1
H12B H 1.0209 0.3550 0.7700 0.086 Uiso 0.612(12) 1 calc R U P B 1
H12C H 0.9224 0.4696 0.7935 0.086 Uiso 0.612(12) 1 calc R U P B 1
C13 C 0.7577(7) 0.2960(8) 0.8112(6) 0.0708(19) Uani 0.612(12) 1 d D U P B 1
H13A H 0.6898 0.2663 0.7903 0.106 Uiso 0.612(12) 1 calc R U P B 1
H13B H 0.7138 0.3465 0.8622 0.106 Uiso 0.612(12) 1 calc R U P B 1
H13C H 0.8053 0.2253 0.8486 0.106 Uiso 0.612(12) 1 calc R U P B 1
C14 C 0.9359(11) 0.2940(9) 0.6274(8) 0.0556(17) Uani 0.612(12) 1 d D U P B 1
H14A H 0.8718 0.2523 0.6122 0.083 Uiso 0.612(12) 1 calc R U P B 1
H14B H 0.9928 0.2322 0.6637 0.083 Uiso 0.612(12) 1 calc R U P B 1
H14C H 0.9923 0.3465 0.5568 0.083 Uiso 0.612(12) 1 calc R U P B 1
C11A C 0.8519(13) 0.3673(9) 0.7053(10) 0.0488(15) Uani 0.388(12) 1 d D U P B 2
C12A C 0.9137(14) 0.3947(11) 0.7868(10) 0.0633(19) Uani 0.388(12) 1 d D U P B 2
H12D H 0.9563 0.4750 0.7522 0.095 Uiso 0.388(12) 1 calc R U P B 2
H12E H 0.9812 0.3301 0.8028 0.095 Uiso 0.388(12) 1 calc R U P B 2
H12F H 0.8427 0.3963 0.8567 0.095 Uiso 0.388(12) 1 calc R U P B 2
C13A C 0.7502(10) 0.2570(10) 0.7746(10) 0.061(2) Uani 0.388(12) 1 d D U P B 2
H13D H 0.7161 0.2335 0.7234 0.092 Uiso 0.388(12) 1 calc R U P B 2
H13E H 0.6749 0.2842 0.8307 0.092 Uiso 0.388(12) 1 calc R U P B 2
H13F H 0.7972 0.1859 0.8121 0.092 Uiso 0.388(12) 1 calc R U P B 2
C14A C 0.9637(16) 0.3199(14) 0.6110(12) 0.053(2) Uani 0.388(12) 1 d D U P B 2
H14D H 0.9214 0.2966 0.5647 0.080 Uiso 0.388(12) 1 calc R U P B 2
H14E H 1.0122 0.2479 0.6459 0.080 Uiso 0.388(12) 1 calc R U P B 2
H14F H 1.0269 0.3857 0.5641 0.080 Uiso 0.388(12) 1 calc R U P B 2
C15 C 0.7002(6) 0.4112(5) 0.1737(5) 0.0461(8) Uani 0.723(18) 1 d D U P C 1
C16 C 0.7002(10) 0.2782(7) 0.2537(8) 0.0631(16) Uani 0.723(18) 1 d D U P C 1
H16A H 0.7204 0.2182 0.2105 0.095 Uiso 0.723(18) 1 calc R U P C 1
H16B H 0.6117 0.2625 0.3103 0.095 Uiso 0.723(18) 1 calc R U P C 1
H16C H 0.7686 0.2701 0.2907 0.095 Uiso 0.723(18) 1 calc R U P C 1
C17 C 0.6031(8) 0.4114(7) 0.1057(6) 0.0578(13) Uani 0.723(18) 1 d D U P C 1
H17A H 0.6101 0.4894 0.0462 0.087 Uiso 0.723(18) 1 calc R U P C 1
H17B H 0.5105 0.4025 0.1561 0.087 Uiso 0.723(18) 1 calc R U P C 1
H17C H 0.6283 0.3425 0.0725 0.087 Uiso 0.723(18) 1 calc R U P C 1
C18 C 0.8428(6) 0.4432(9) 0.0923(8) 0.0716(17) Uani 0.723(18) 1 d D U P C 1
H18A H 0.8766 0.3804 0.0523 0.107 Uiso 0.723(18) 1 calc R U P C 1
H18B H 0.9026 0.4456 0.1345 0.107 Uiso 0.723(18) 1 calc R U P C 1
H18C H 0.8399 0.5241 0.0383 0.107 Uiso 0.723(18) 1 calc R U P C 1
C15A C 0.7076(18) 0.4082(13) 0.1770(14) 0.0546(18) Uani 0.277(18) 1 d D U P C 2
C16A C 0.662(2) 0.2797(19) 0.2672(19) 0.057(3) Uani 0.277(18) 1 d D U P C 2
H16D H 0.5637 0.2762 0.2912 0.086 Uiso 0.277(18) 1 calc R U P C 2
H16E H 0.6914 0.2714 0.3320 0.086 Uiso 0.277(18) 1 calc R U P C 2
H16F H 0.7022 0.2123 0.2341 0.086 Uiso 0.277(18) 1 calc R U P C 2
C17A C 0.652(2) 0.426(2) 0.0782(14) 0.064(3) Uani 0.277(18) 1 d D U P C 2
H17D H 0.6853 0.5027 0.0204 0.096 Uiso 0.277(18) 1 calc R U P C 2
H17E H 0.5536 0.4304 0.1053 0.096 Uiso 0.277(18) 1 calc R U P C 2
H17F H 0.6820 0.3561 0.0466 0.096 Uiso 0.277(18) 1 calc R U P C 2
C18A C 0.8663(14) 0.4050(18) 0.1344(18) 0.064(3) Uani 0.277(18) 1 d D U P C 2
H18D H 0.8992 0.3452 0.0910 0.095 Uiso 0.277(18) 1 calc R U P C 2
H18E H 0.9002 0.3808 0.1987 0.095 Uiso 0.277(18) 1 calc R U P C 2
H18F H 0.8980 0.4872 0.0869 0.095 Uiso 0.277(18) 1 calc R U P C 2
C19 C 0.2897(2) 0.9390(2) 0.47385(19) 0.0330(4) Uani 1 1 d . . . . .
C20 C 0.1440(2) 0.9952(2) 0.4988(2) 0.0348(5) Uani 1 1 d . . . . .
H20 H 0.1419 1.0686 0.5258 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1049(2) 1.0402(2) 0.3886(2) 0.0383(5) Uani 1 1 d . . . . .
H21A H 0.1691 1.1025 0.3323 0.046 Uiso 1 1 calc R U . . .
H21B H 0.1114 0.9695 0.3584 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0404(2) 1.0978(2) 0.4090(2) 0.0363(5) Uani 1 1 d . . . . .
H22A H -0.0449 1.1734 0.4322 0.044 Uiso 1 1 calc R U . . .
H22B H -0.0634 1.1215 0.3384 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7652(2) 0.9779(2) 0.20731(19) 0.0363(5) Uani 1 1 d . . . . .
C24 C 0.8699(2) 1.0191(2) 0.08840(18) 0.0357(5) Uani 1 1 d . . . . .
H24 H 0.8334 1.0956 0.0438 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8876(3) 0.9162(3) 0.0295(2) 0.0488(6) Uani 1 1 d . . . . .
H25A H 0.7998 0.9021 0.0242 0.059 Uiso 1 1 calc R U . . .
H25B H 0.9181 0.8383 0.0751 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9919(3) 0.9519(3) -0.0908(2) 0.0473(6) Uani 1 1 d . . . . .
H26A H 1.0034 0.8829 -0.1242 0.057 Uiso 1 1 calc R U . . .
H26B H 0.9570 1.0251 -0.1386 0.057 Uiso 1 1 calc R U . . .


_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 2.2862(16) . ?
Cd1 N1 2.3514(18) . ?
Cd1 N2 2.3586(19) . ?
Cd1 O4 2.3957(18) . ?
Cd1 O3 2.4045(18) . ?
Cd1 O1 2.4288(16) 2_676 ?
Cd1 O2 2.628(2) . ?
Cd1 C23 2.747(2) . ?
C27 O5 1.5383(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O5 H5 0.8200 . ?
C27A O5A 1.5394(9) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
O5A H5A 0.8200 . ?
O1 C19 1.274(3) . ?
O1 Cd1 2.4287(16) 2_676 ?
O2 C19 1.236(3) . ?
O3 C23 1.260(3) . ?
O4 C23 1.243(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.346(3) . ?
N2 C10 1.336(3) . ?
N2 C6 1.337(3) . ?
C1 C2 1.386(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 C11 1.530(5) . ?
C3 C11A 1.539(7) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.497(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(3) . ?
C8 C15 1.534(4) . ?
C8 C15A 1.539(8) . ?
C9 C10 1.376(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C13 1.510(8) . ?
C11 C14 1.515(8) . ?
C11 C12 1.549(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11A C12A 1.524(11) . ?
C11A C14A 1.551(12) . ?
C11A C13A 1.567(11) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15 C18 1.512(7) . ?
C15 C16 1.526(7) . ?
C15 C17 1.541(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15A C17A 1.521(13) . ?
C15A C18A 1.548(13) . ?
C15A C16A 1.555(13) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19 C20 1.525(3) . ?
C20 C22 1.524(3) 2_576 ?
C20 C21 1.530(3) . ?
C20 H20 0.9800 . ?
C21 C22 1.526(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C20 1.524(3) 2_576 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.528(3) . ?
C24 C26 1.521(3) 2_775 ?
C24 C25 1.526(4) . ?
C24 H24 0.9800 . ?
C25 C26 1.535(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C24 1.521(3) 2_775 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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 N1 128.05(6) . . ?
O1 Cd1 N2 128.24(6) . . ?
N1 Cd1 N2 68.92(6) . . ?
O1 Cd1 O4 133.44(7) . . ?
N1 Cd1 O4 90.88(6) . . ?
N2 Cd1 O4 85.64(7) . . ?
O1 Cd1 O3 94.69(6) . . ?
N1 Cd1 O3 137.17(6) . . ?
N2 Cd1 O3 83.13(7) . . ?
O4 Cd1 O3 54.09(6) . . ?
O1 Cd1 O1 71.32(6) . 2_676 ?
N1 Cd1 O1 87.96(6) . 2_676 ?
N2 Cd1 O1 155.89(6) . 2_676 ?
O4 Cd1 O1 88.09(6) . 2_676 ?
O3 Cd1 O1 111.61(6) . 2_676 ?
O1 Cd1 O2 52.02(6) . . ?
N1 Cd1 O2 102.59(7) . . ?
N2 Cd1 O2 77.83(6) . . ?
O4 Cd1 O2 153.04(7) . . ?
O3 Cd1 O2 102.35(7) . . ?
O1 Cd1 O2 115.30(6) 2_676 . ?
O1 Cd1 C23 116.61(7) . . ?
N1 Cd1 C23 114.04(7) . . ?
N2 Cd1 C23 82.41(7) . . ?
O4 Cd1 C23 26.87(7) . . ?
O3 Cd1 C23 27.28(7) . . ?
O1 Cd1 C23 101.90(6) 2_676 . ?
O2 Cd1 C23 128.13(8) . . ?
O5 C27 H27A 109.5 . . ?
O5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O5 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 O5 H5 109.5 . . ?
O5A C27A H27D 109.5 . . ?
O5A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
O5A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C27A O5A H5A 109.5 . . ?
C19 O1 Cd1 101.42(13) . . ?
C19 O1 Cd1 136.74(14) . 2_676 ?
Cd1 O1 Cd1 108.68(6) . 2_676 ?
C19 O2 Cd1 86.20(14) . . ?
C23 O3 Cd1 91.70(14) . . ?
C23 O4 Cd1 92.53(14) . . ?
C1 N1 C5 117.61(19) . . ?
C1 N1 Cd1 122.47(15) . . ?
C5 N1 Cd1 119.50(14) . . ?
C10 N2 C6 118.2(2) . . ?
C10 N2 Cd1 121.60(16) . . ?
C6 N2 Cd1 119.71(14) . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 116.8(2) . . ?
C2 C3 C11 120.3(3) . . ?
C4 C3 C11 122.8(3) . . ?
C2 C3 C11A 123.5(5) . . ?
C4 C3 C11A 119.7(5) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 121.70(19) . . ?
N1 C5 C6 115.94(18) . . ?
C4 C5 C6 122.23(19) . . ?
N2 C6 C7 121.44(19) . . ?
N2 C6 C5 115.70(18) . . ?
C7 C6 C5 122.74(19) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 116.5(2) . . ?
C9 C8 C15 120.6(3) . . ?
C7 C8 C15 122.8(3) . . ?
C9 C8 C15A 123.6(7) . . ?
C7 C8 C15A 119.6(7) . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C13 C11 C14 110.2(6) . . ?
C13 C11 C3 107.9(5) . . ?
C14 C11 C3 112.1(6) . . ?
C13 C11 C12 110.0(5) . . ?
C14 C11 C12 106.4(6) . . ?
C3 C11 C12 110.3(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12A C11A C3 112.1(8) . . ?
C12A C11A C14A 111.0(11) . . ?
C3 C11A C14A 108.3(10) . . ?
C12A C11A C13A 108.2(8) . . ?
C3 C11A C13A 110.8(8) . . ?
C14A C11A C13A 106.3(9) . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C18 C15 C16 110.3(5) . . ?
C18 C15 C8 106.6(4) . . ?
C16 C15 C8 112.8(6) . . ?
C18 C15 C17 109.6(5) . . ?
C16 C15 C17 106.4(5) . . ?
C8 C15 C17 111.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C15A C8 112.4(12) . . ?
C17A C15A C18A 110.3(11) . . ?
C8 C15A C18A 109.3(11) . . ?
C17A C15A C16A 109.6(14) . . ?
C8 C15A C16A 107.7(14) . . ?
C18A C15A C16A 107.4(12) . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15A C18A H18D 109.5 . . ?
C15A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C15A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
O2 C19 O1 120.3(2) . . ?
O2 C19 C20 121.7(2) . . ?
O1 C19 C20 118.07(19) . . ?
C22 C20 C19 112.22(19) 2_576 . ?
C22 C20 C21 110.41(18) 2_576 . ?
C19 C20 C21 109.52(18) . . ?
C22 C20 H20 108.2 2_576 . ?
C19 C20 H20 108.2 . . ?
C21 C20 H20 108.2 . . ?
C22 C21 C20 111.62(19) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C20 C22 C21 110.96(19) 2_576 . ?
C20 C22 H22A 109.4 2_576 . ?
C21 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 2_576 . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O4 C23 O3 121.4(2) . . ?
O4 C23 C24 120.1(2) . . ?
O3 C23 C24 118.5(2) . . ?
O4 C23 Cd1 60.60(12) . . ?
O3 C23 Cd1 61.03(12) . . ?
C24 C23 Cd1 173.64(16) . . ?
C26 C24 C25 110.0(2) 2_775 . ?
C26 C24 C23 113.07(19) 2_775 . ?
C25 C24 C23 109.01(19) . . ?
C26 C24 H24 108.2 2_775 . ?
C25 C24 H24 108.2 . . ?
C23 C24 H24 108.2 . . ?
C24 C25 C26 111.6(2) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C26 C25 111.6(2) 2_775 . ?
C24 C26 H26A 109.3 2_775 . ?
C25 C26 H26A 109.3 . . ?
C24 C26 H26B 109.3 2_775 . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?

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
C5 N1 C1 C2 2.9(4) . . . . ?
Cd1 N1 C1 C2 -169.7(2) . . . . ?
N1 C1 C2 C3 -2.4(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C11 175.9(4) . . . . ?
C1 C2 C3 C11A 179.1(6) . . . . ?
C2 C3 C4 C5 3.8(3) . . . . ?
C11 C3 C4 C5 -173.1(4) . . . . ?
C11A C3 C4 C5 -176.3(6) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
Cd1 N1 C5 C4 172.83(16) . . . . ?
C1 N1 C5 C6 -175.85(19) . . . . ?
Cd1 N1 C5 C6 -3.1(2) . . . . ?
C3 C4 C5 N1 -3.5(3) . . . . ?
C3 C4 C5 C6 172.2(2) . . . . ?
C10 N2 C6 C7 0.5(3) . . . . ?
Cd1 N2 C6 C7 -171.82(16) . . . . ?
C10 N2 C6 C5 176.6(2) . . . . ?
Cd1 N2 C6 C5 4.3(2) . . . . ?
N1 C5 C6 N2 -0.8(3) . . . . ?
C4 C5 C6 N2 -176.7(2) . . . . ?
N1 C5 C6 C7 175.2(2) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
N2 C6 C7 C8 2.4(3) . . . . ?
C5 C6 C7 C8 -173.4(2) . . . . ?
C6 C7 C8 C9 -3.3(3) . . . . ?
C6 C7 C8 C15 173.2(4) . . . . ?
C6 C7 C8 C15A 171.2(8) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C15 C8 C9 C10 -175.1(4) . . . . ?
C15A C8 C9 C10 -172.7(8) . . . . ?
C6 N2 C10 C9 -2.4(4) . . . . ?
Cd1 N2 C10 C9 169.8(2) . . . . ?
C8 C9 C10 N2 1.4(5) . . . . ?
C2 C3 C11 C13 86.1(6) . . . . ?
C4 C3 C11 C13 -97.1(6) . . . . ?
C2 C3 C11 C14 -152.3(6) . . . . ?
C4 C3 C11 C14 24.5(8) . . . . ?
C2 C3 C11 C12 -34.0(7) . . . . ?
C4 C3 C11 C12 142.8(5) . . . . ?
C2 C3 C11A C12A -10.6(12) . . . . ?
C4 C3 C11A C12A 169.6(7) . . . . ?
C2 C3 C11A C14A -133.4(9) . . . . ?
C4 C3 C11A C14A 46.8(12) . . . . ?
C2 C3 C11A C13A 110.4(8) . . . . ?
C4 C3 C11A C13A -69.4(10) . . . . ?
C9 C8 C15 C18 82.8(6) . . . . ?
C7 C8 C15 C18 -93.6(6) . . . . ?
C9 C8 C15 C16 -156.0(5) . . . . ?
C7 C8 C15 C16 27.7(7) . . . . ?
C9 C8 C15 C17 -36.6(7) . . . . ?
C7 C8 C15 C17 147.1(5) . . . . ?
C9 C8 C15A C17A -18.8(16) . . . . ?
C7 C8 C15A C17A 167.2(11) . . . . ?
C9 C8 C15A C18A 104.0(12) . . . . ?
C7 C8 C15A C18A -70.0(14) . . . . ?
C9 C8 C15A C16A -139.6(12) . . . . ?
C7 C8 C15A C16A 46.3(16) . . . . ?
Cd1 O2 C19 O1 -2.9(2) . . . . ?
Cd1 O2 C19 C20 176.0(2) . . . . ?
Cd1 O1 C19 O2 3.4(3) . . . . ?
Cd1 O1 C19 O2 -130.3(2) 2_676 . . . ?
Cd1 O1 C19 C20 -175.58(16) . . . . ?
Cd1 O1 C19 C20 50.7(3) 2_676 . . . ?
O2 C19 C20 C22 47.8(3) . . . 2_576 ?
O1 C19 C20 C22 -133.3(2) . . . 2_576 ?
O2 C19 C20 C21 -75.2(3) . . . . ?
O1 C19 C20 C21 103.8(2) . . . . ?
C22 C20 C21 C22 56.1(3) 2_576 . . . ?
C19 C20 C21 C22 -179.87(19) . . . . ?
C20 C21 C22 C20 -56.4(3) . . . 2_576 ?
Cd1 O4 C23 O3 5.2(2) . . . . ?
Cd1 O4 C23 C24 -172.71(19) . . . . ?
Cd1 O3 C23 O4 -5.2(2) . . . . ?
Cd1 O3 C23 C24 172.77(18) . . . . ?
O4 C23 C24 C26 -28.9(3) . . . 2_775 ?
O3 C23 C24 C26 153.1(2) . . . 2_775 ?
O4 C23 C24 C25 93.8(3) . . . . ?
O3 C23 C24 C25 -84.2(3) . . . . ?
C26 C24 C25 C26 -55.5(3) 2_775 . . . ?
C23 C24 C25 C26 -180.0(2) . . . . ?
C24 C25 C26 C24 56.4(3) . . . 2_775 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O3 0.82 2.03 2.779(5) 152.3 .

_refine_diff_density_max         0.901
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.068


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

data_mo_091SMV15_0m
_database_code_depnum_ccdc_archive 'CCDC 1555262'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cd N2 O5, H2 O'
_chemical_formula_sum            'C18 H22 Cd N2 O6'
_chemical_formula_weight         474.77

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                   6.7908(3)
_cell_length_b                   18.9259(8)
_cell_length_c                   14.8220(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.0738(11)
_cell_angle_gamma                90
_cell_volume                     1890.45(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8482
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.199
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/4, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16722
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3867
_reflns_number_gt                3491
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+0.9459P] 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         3867
_refine_ls_number_parameters     380
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.68055(2) 0.35205(2) 0.34380(2) 0.04535(8) Uani 1 1 d . . . . .
O1 O 1.0047(3) 0.33887(12) 0.31257(13) 0.0591(5) Uani 1 1 d D . . . .
H1A H 1.024(4) 0.3646(15) 0.2742(18) 0.071 Uiso 1 1 d D U . . .
H1B H 1.112(4) 0.3189(16) 0.3374(18) 0.071 Uiso 1 1 d D U . . .
N1 N 0.7007(3) 0.46933(10) 0.39493(12) 0.0420(4) Uani 1 1 d . . . . .
N2 N 0.7796(3) 0.35601(10) 0.50329(14) 0.0468(5) Uani 1 1 d . . . . .
C1 C 0.6621(4) 0.52439(14) 0.33883(16) 0.0500(6) Uani 1 1 d . . . . .
H1 H 0.6320 0.5157 0.2769 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6649(4) 0.59349(14) 0.36874(19) 0.0527(6) Uani 1 1 d . . . . .
H2 H 0.6359 0.6305 0.3279 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7112(3) 0.60644(13) 0.45954(18) 0.0523(6) Uani 1 1 d . . . . .
H3 H 0.7144 0.6525 0.4815 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7529(3) 0.55065(14) 0.51793(17) 0.0488(6) Uani 1 1 d . . . . .
H4 H 0.7850 0.5588 0.5799 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7473(3) 0.48191(12) 0.48454(15) 0.0398(5) Uani 1 1 d . . . . .
C6 C 0.7871(3) 0.41928(13) 0.54409(15) 0.0421(5) Uani 1 1 d . . . . .
C7 C 0.8270(3) 0.42491(17) 0.63815(16) 0.0551(6) Uani 1 1 d . . . . .
H7 H 0.8337 0.4691 0.6659 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8567(4) 0.36449(19) 0.6899(2) 0.0669(8) Uani 1 1 d . . . . .
H8 H 0.8820 0.3675 0.7529 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8486(4) 0.3006(2) 0.6481(2) 0.0709(9) Uani 1 1 d . . . . .
H9 H 0.8683 0.2592 0.6819 0.085 Uiso 1 1 calc R U . . .
C10 C 0.8105(4) 0.29814(16) 0.5543(2) 0.0612(7) Uani 1 1 d . . . . .
H10 H 0.8064 0.2543 0.5257 0.073 Uiso 1 1 calc R U . . .
C11 C 0.4585(19) 0.2317(5) 0.3685(13) 0.0403(13) Uani 0.635(4) 1 d D U P A 1
O2 O 0.6394(12) 0.2284(6) 0.3574(4) 0.0471(13) Uani 0.635(4) 1 d D U P A 1
O3 O 0.3802(19) 0.2912(5) 0.3831(6) 0.0437(15) Uani 0.635(4) 1 d D U P A 1
C12 C 0.3390(15) 0.1644(5) 0.3772(6) 0.0445(12) Uani 0.635(4) 1 d D U P A 1
H12 H 0.2677 0.1553 0.3167 0.053 Uiso 0.635(4) 1 calc R U P A 1
C13 C 0.1807(11) 0.1714(5) 0.4414(5) 0.0505(14) Uani 0.635(4) 1 d D U P A 1
H13A H 0.0892 0.1320 0.4314 0.061 Uiso 0.635(4) 1 calc R U P A 1
H13B H 0.1060 0.2145 0.4271 0.061 Uiso 0.635(4) 1 calc R U P A 1
C14 C 0.2683(8) 0.1729(3) 0.5419(4) 0.0516(12) Uani 0.635(4) 1 d D U P A 1
H14A H 0.3519 0.2142 0.5536 0.062 Uiso 0.635(4) 1 calc R U P A 1
H14B H 0.1620 0.1757 0.5799 0.062 Uiso 0.635(4) 1 calc R U P A 1
C15 C 0.3905(8) 0.1061(2) 0.5652(3) 0.0500(10) Uani 0.635(4) 1 d D U P A 1
H15 H 0.3011 0.0656 0.5534 0.060 Uiso 0.635(4) 1 calc R U P A 1
C16 C 0.5514(9) 0.0992(3) 0.5025(4) 0.0521(12) Uani 0.635(4) 1 d D U P A 1
H16A H 0.6245 0.0558 0.5166 0.063 Uiso 0.635(4) 1 calc R U P A 1
H16B H 0.6437 0.1383 0.5138 0.063 Uiso 0.635(4) 1 calc R U P A 1
C17 C 0.4680(16) 0.0989(5) 0.4019(5) 0.0536(15) Uani 0.635(4) 1 d D U P A 1
H17A H 0.3889 0.0566 0.3886 0.064 Uiso 0.635(4) 1 calc R U P A 1
H17B H 0.5766 0.0979 0.3652 0.064 Uiso 0.635(4) 1 calc R U P A 1
C18 C 0.4651(9) 0.1062(2) 0.6673(3) 0.0610(11) Uani 0.635(4) 1 d D U P A 1
O4 O 0.6346(8) 0.1297(2) 0.6900(3) 0.0851(13) Uani 0.635(4) 1 d D U P A 1
O5 O 0.3547(8) 0.0842(3) 0.7223(2) 0.0924(14) Uani 0.635(4) 1 d D U P A 1
O6 O 0.0179(10) 0.0098(3) 0.6500(5) 0.138(2) Uani 0.635(4) 1 d D . P A 1
H6A H 0.125(8) 0.026(3) 0.674(7) 0.165 Uiso 0.635(4) 1 d D U P A 1
H6B H -0.055(10) 0.043(3) 0.625(3) 0.165 Uiso 0.635(4) 1 d D U P A 1
C11A C 0.456(3) 0.2391(9) 0.364(2) 0.0407(19) Uani 0.365(4) 1 d D U P A 2
O2A O 0.619(2) 0.2333(10) 0.3338(8) 0.045(2) Uani 0.365(4) 1 d D U P A 2
O3A O 0.372(3) 0.2980(10) 0.3639(11) 0.043(2) Uani 0.365(4) 1 d D U P A 2
C12A C 0.334(3) 0.1726(9) 0.3739(12) 0.0458(18) Uani 0.365(4) 1 d D U P A 2
H12A H 0.2391 0.1677 0.3188 0.055 Uiso 0.365(4) 1 calc R U P A 2
C13A C 0.2140(19) 0.1797(9) 0.4555(8) 0.049(2) Uani 0.365(4) 1 d D U P A 2
H13C H 0.1405 0.2238 0.4508 0.058 Uiso 0.365(4) 1 calc R U P A 2
H13D H 0.1195 0.1412 0.4546 0.058 Uiso 0.365(4) 1 calc R U P A 2
C14A C 0.3520(12) 0.1782(5) 0.5439(6) 0.0435(16) Uani 0.365(4) 1 d D U P A 2
H14C H 0.2734 0.1799 0.5942 0.052 Uiso 0.365(4) 1 calc R U P A 2
H14D H 0.4351 0.2201 0.5473 0.052 Uiso 0.365(4) 1 calc R U P A 2
C15A C 0.4871(12) 0.1117(4) 0.5542(5) 0.0380(13) Uani 0.365(4) 1 d D U P A 2
H15A H 0.4004 0.0704 0.5553 0.046 Uiso 0.365(4) 1 calc R U P A 2
C16A C 0.6023(14) 0.1035(5) 0.4735(5) 0.0407(16) Uani 0.365(4) 1 d D U P A 2
H16C H 0.6725 0.0588 0.4781 0.049 Uiso 0.365(4) 1 calc R U P A 2
H16D H 0.6998 0.1410 0.4745 0.049 Uiso 0.365(4) 1 calc R U P A 2
C17A C 0.464(3) 0.1061(9) 0.3826(8) 0.0472(19) Uani 0.365(4) 1 d D U P A 2
H17C H 0.5439 0.1048 0.3327 0.057 Uiso 0.365(4) 1 calc R U P A 2
H17D H 0.3794 0.0647 0.3780 0.057 Uiso 0.365(4) 1 calc R U P A 2
C18A C 0.6134(13) 0.1155(4) 0.6455(5) 0.0471(14) Uani 0.365(4) 1 d D U P A 2
O4A O 0.7974(9) 0.1200(4) 0.6487(4) 0.0796(19) Uani 0.365(4) 1 d D U P A 2
O5A O 0.5242(13) 0.1153(4) 0.7170(4) 0.0654(15) Uani 0.365(4) 1 d D U P A 2
O6A O 1.1606(10) 0.0571(4) 0.7243(4) 0.0729(18) Uani 0.365(4) 1 d D . P A 2
H6C H 1.256(8) 0.077(6) 0.702(4) 0.087 Uiso 0.365(4) 1 d D U P A 2
H6D H 1.054(5) 0.058(2) 0.674(3) 0.087 Uiso 0.365(4) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5A 2.134(7) 4_565 ?
Cd1 O2A 2.29(2) . ?
Cd1 O4 2.289(5) 4_565 ?
Cd1 O1 2.3181(19) . ?
Cd1 N1 2.3439(19) . ?
Cd1 O2 2.368(11) . ?
Cd1 N2 2.378(2) . ?
Cd1 O3A 2.38(2) . ?
Cd1 O3 2.473(13) . ?
Cd1 C11A 2.664(17) . ?
O1 H1A 0.771(16) . ?
O1 H1B 0.863(17) . ?
N1 C1 1.339(3) . ?
N1 C5 1.348(3) . ?
N2 C10 1.333(3) . ?
N2 C6 1.340(3) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.483(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O2 1.261(8) . ?
C11 O3 1.275(7) . ?
C11 C12 1.523(7) . ?
C12 C13 1.527(8) . ?
C12 C17 1.537(7) . ?
C12 H12 0.9800 . ?
C13 C14 1.535(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.528(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.525(7) . ?
C15 C18 1.536(6) . ?
C15 H15 0.9800 . ?
C16 C17 1.527(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.241(8) . ?
C18 O5 1.245(7) . ?
O4 Cd1 2.289(5) 4_566 ?
O6 H6A 0.831(16) . ?
O6 H6B 0.861(19) . ?
C11A O3A 1.249(12) . ?
C11A O2A 1.250(12) . ?
C11A C12A 1.524(12) . ?
C12A C17A 1.534(12) . ?
C12A C13A 1.544(12) . ?
C12A H12A 0.9800 . ?
C13A C14A 1.514(11) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A C15A 1.555(10) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C15A C18A 1.512(9) . ?
C15A C16A 1.516(9) . ?
C15A H15A 0.9800 . ?
C16A C17A 1.545(11) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C18A O4A 1.247(11) . ?
C18A O5A 1.283(11) . ?
O5A Cd1 2.134(7) 4_566 ?
O6A H6C 0.85(2) . ?
O6A H6D 0.969(17) . ?

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
O5A Cd1 O2A 99.2(3) 4_565 . ?
O5A Cd1 O1 103.7(2) 4_565 . ?
O2A Cd1 O1 92.9(4) . . ?
O4 Cd1 O1 80.42(16) 4_565 . ?
O5A Cd1 N1 90.76(19) 4_565 . ?
O2A Cd1 N1 162.6(3) . . ?
O4 Cd1 N1 100.05(13) 4_565 . ?
O1 Cd1 N1 98.47(7) . . ?
O4 Cd1 O2 103.4(2) 4_565 . ?
O1 Cd1 O2 92.0(2) . . ?
N1 Cd1 O2 155.63(18) . . ?
O5A Cd1 N2 156.3(2) 4_565 . ?
O2A Cd1 N2 97.0(3) . . ?
O4 Cd1 N2 166.55(14) 4_565 . ?
O1 Cd1 N2 92.44(7) . . ?
N1 Cd1 N2 69.55(7) . . ?
O2 Cd1 N2 88.18(17) . . ?
O5A Cd1 O3A 83.4(4) 4_565 . ?
O2A Cd1 O3A 55.2(5) . . ?
O1 Cd1 O3A 148.2(4) . . ?
N1 Cd1 O3A 112.6(4) . . ?
N2 Cd1 O3A 92.0(4) . . ?
O4 Cd1 O3 106.8(3) 4_565 . ?
O1 Cd1 O3 145.9(2) . . ?
N1 Cd1 O3 112.5(2) . . ?
O2 Cd1 O3 53.9(2) . . ?
N2 Cd1 O3 85.5(2) . . ?
O5A Cd1 C11A 95.7(8) 4_565 . ?
O2A Cd1 C11A 27.9(4) . . ?
O1 Cd1 C11A 120.5(4) . . ?
N1 Cd1 C11A 137.3(5) . . ?
N2 Cd1 C11A 90.6(8) . . ?
O3A Cd1 C11A 28.0(3) . . ?
Cd1 O1 H1A 109(2) . . ?
Cd1 O1 H1B 137.4(19) . . ?
H1A O1 H1B 113(3) . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Cd1 122.48(15) . . ?
C5 N1 Cd1 118.89(15) . . ?
C10 N2 C6 118.9(2) . . ?
C10 N2 Cd1 122.92(18) . . ?
C6 N2 Cd1 117.86(15) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 C6 116.7(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C7 120.8(2) . . ?
N2 C6 C5 116.87(19) . . ?
C7 C6 C5 122.3(2) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O2 C11 O3 119.9(9) . . ?
O2 C11 C12 120.5(7) . . ?
O3 C11 C12 119.1(8) . . ?
C11 O2 Cd1 95.1(6) . . ?
C11 O3 Cd1 89.9(7) . . ?
C11 C12 C13 113.8(7) . . ?
C11 C12 C17 113.6(7) . . ?
C13 C12 C17 110.2(7) . . ?
C11 C12 H12 106.2 . . ?
C13 C12 H12 106.2 . . ?
C17 C12 H12 106.2 . . ?
C12 C13 C14 112.8(6) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 109.8(5) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 110.0(4) . . ?
C16 C15 C18 115.3(4) . . ?
C14 C15 C18 109.0(4) . . ?
C16 C15 H15 107.4 . . ?
C14 C15 H15 107.4 . . ?
C18 C15 H15 107.4 . . ?
C15 C16 C17 112.8(5) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C12 111.2(6) . . ?
C16 C17 H17A 109.4 . . ?
C12 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C12 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O4 C18 O5 123.8(6) . . ?
O4 C18 C15 116.7(6) . . ?
O5 C18 C15 119.5(5) . . ?
C18 O4 Cd1 109.4(5) . 4_566 ?
H6A O6 H6B 109(3) . . ?
O3A C11A O2A 120.1(15) . . ?
O3A C11A C12A 119.0(14) . . ?
O2A C11A C12A 118.6(14) . . ?
O3A C11A Cd1 63.3(11) . . ?
O2A C11A Cd1 59.0(10) . . ?
C12A C11A Cd1 177.6(11) . . ?
C11A O2A Cd1 93.1(11) . . ?
C11A O3A Cd1 88.7(12) . . ?
C11A C12A C17A 111.9(12) . . ?
C11A C12A C13A 110.5(13) . . ?
C17A C12A C13A 111.1(12) . . ?
C11A C12A H12A 107.7 . . ?
C17A C12A H12A 107.7 . . ?
C13A C12A H12A 107.7 . . ?
C14A C13A C12A 110.2(11) . . ?
C14A C13A H13C 109.6 . . ?
C12A C13A H13C 109.6 . . ?
C14A C13A H13D 109.6 . . ?
C12A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?
C13A C14A C15A 113.3(8) . . ?
C13A C14A H14C 108.9 . . ?
C15A C14A H14C 108.9 . . ?
C13A C14A H14D 108.9 . . ?
C15A C14A H14D 108.9 . . ?
H14C C14A H14D 107.7 . . ?
C18A C15A C16A 114.9(7) . . ?
C18A C15A C14A 108.2(6) . . ?
C16A C15A C14A 111.1(6) . . ?
C18A C15A H15A 107.5 . . ?
C16A C15A H15A 107.5 . . ?
C14A C15A H15A 107.5 . . ?
C15A C16A C17A 111.6(9) . . ?
C15A C16A H16C 109.3 . . ?
C17A C16A H16C 109.3 . . ?
C15A C16A H16D 109.3 . . ?
C17A C16A H16D 109.3 . . ?
H16C C16A H16D 108.0 . . ?
C12A C17A C16A 112.4(11) . . ?
C12A C17A H17C 109.1 . . ?
C16A C17A H17C 109.1 . . ?
C12A C17A H17D 109.1 . . ?
C16A C17A H17D 109.1 . . ?
H17C C17A H17D 107.8 . . ?
O4A C18A O5A 122.8(8) . . ?
O4A C18A C15A 119.5(7) . . ?
O5A C18A C15A 117.7(8) . . ?
C18A O5A Cd1 119.5(7) . 4_566 ?
H6C O6A H6D 104(3) . . ?

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
C5 N1 C1 C2 -1.0(3) . . . . ?
Cd1 N1 C1 C2 177.03(18) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
Cd1 N1 C5 C4 -177.43(15) . . . . ?
C1 N1 C5 C6 179.47(19) . . . . ?
Cd1 N1 C5 C6 1.4(2) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
C10 N2 C6 C7 0.2(3) . . . . ?
Cd1 N2 C6 C7 174.38(16) . . . . ?
C10 N2 C6 C5 -178.7(2) . . . . ?
Cd1 N2 C6 C5 -4.5(2) . . . . ?
N1 C5 C6 N2 2.1(3) . . . . ?
C4 C5 C6 N2 -179.1(2) . . . . ?
N1 C5 C6 C7 -176.8(2) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C6 N2 C10 C9 0.5(4) . . . . ?
Cd1 N2 C10 C9 -173.3(2) . . . . ?
C8 C9 C10 N2 -0.6(4) . . . . ?
O3 C11 O2 Cd1 -11.1(15) . . . . ?
C12 C11 O2 Cd1 176.9(13) . . . . ?
O2 C11 O3 Cd1 10.6(14) . . . . ?
C12 C11 O3 Cd1 -177.3(14) . . . . ?
O2 C11 C12 C13 145.9(13) . . . . ?
O3 C11 C12 C13 -26.1(17) . . . . ?
O2 C11 C12 C17 18.7(18) . . . . ?
O3 C11 C12 C17 -153.3(12) . . . . ?
C11 C12 C13 C14 -73.6(11) . . . . ?
C17 C12 C13 C14 55.3(9) . . . . ?
C12 C13 C14 C15 -57.5(7) . . . . ?
C13 C14 C15 C16 56.4(6) . . . . ?
C13 C14 C15 C18 -176.2(5) . . . . ?
C14 C15 C16 C17 -56.7(6) . . . . ?
C18 C15 C16 C17 179.6(5) . . . . ?
C15 C16 C17 C12 55.0(8) . . . . ?
C11 C12 C17 C16 76.2(11) . . . . ?
C13 C12 C17 C16 -52.9(10) . . . . ?
C16 C15 C18 O4 28.9(6) . . . . ?
C14 C15 C18 O4 -95.3(6) . . . . ?
C16 C15 C18 O5 -152.0(5) . . . . ?
C14 C15 C18 O5 83.7(6) . . . . ?
O5 C18 O4 Cd1 -12.1(6) . . . 4_566 ?
C15 C18 O4 Cd1 166.9(3) . . . 4_566 ?
O3A C11A O2A Cd1 18(3) . . . . ?
C12A C11A O2A Cd1 -180(2) . . . . ?
O2A C11A O3A Cd1 -17(3) . . . . ?
C12A C11A O3A Cd1 -179(2) . . . . ?
O3A C11A C12A C17A -174(2) . . . . ?
O2A C11A C12A C17A 23(3) . . . . ?
O3A C11A C12A C13A -49(3) . . . . ?
O2A C11A C12A C13A 148(2) . . . . ?
C11A C12A C13A C14A -69.7(18) . . . . ?
C17A C12A C13A C14A 55.1(16) . . . . ?
C12A C13A C14A C15A -55.2(13) . . . . ?
C13A C14A C15A C18A -178.6(8) . . . . ?
C13A C14A C15A C16A 54.4(10) . . . . ?
C18A C15A C16A C17A -175.3(8) . . . . ?
C14A C15A C16A C17A -52.1(10) . . . . ?
C11A C12A C17A C16A 69(2) . . . . ?
C13A C12A C17A C16A -55.0(17) . . . . ?
C15A C16A C17A C12A 54.0(13) . . . . ?
C16A C15A C18A O4A 8.2(10) . . . . ?
C14A C15A C18A O4A -116.6(8) . . . . ?
C16A C15A C18A O5A -173.1(7) . . . . ?
C14A C15A C18A O5A 62.1(9) . . . . ?
O4A C18A O5A Cd1 15.0(10) . . . 4_566 ?
C15A C18A O5A Cd1 -163.7(5) . . . 4_566 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O5 0.771(16) 2.65(3) 3.215(6) 132(3) 4_665
O1 H1A O4A 0.771(16) 2.28(3) 2.765(5) 122(3) 4_565
O1 H1A O6A 0.771(16) 1.94(2) 2.655(7) 153(3) 4_565
O1 H1B O3 0.863(17) 1.93(2) 2.784(12) 168(3) 1_655
O1 H1B O3A 0.863(17) 1.81(3) 2.63(2) 160(3) 1_655
O6 H6A O5 0.831(16) 1.968(17) 2.786(7) 168(6) .
O6A H6C O5A 0.85(2) 1.946(19) 2.718(11) 150(5) 1_655
O6A H6D O4A 0.969(17) 2.102(17) 2.842(9) 131.9(18) .

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.054


_exptl_crystal_preparation       ', Luminescent'
