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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1561957'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_audit_creation_date             2016-11-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C84 H44 Cd8 O56 S8), 3(C2 H8 N)'
_chemical_formula_sum            'C27 H35 Cd2 N3 O14 S2'
_chemical_formula_weight         914.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.442(7)
_cell_length_b                   21.243(9)
_cell_length_c                   11.468(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.716(4)
_cell_angle_gamma                90
_cell_volume                     3269(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2427
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7522
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.795
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2053
_reflns_number_total             2913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         3.810
_refine_diff_density_min         -4.554
_refine_diff_density_rms         0.577
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.3130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H3-H5A
 2.2 with sigma of 0.02
 H5B-H3
 2.2 with sigma of 0.02
 C8-N5
 1.4 with sigma of 0.02
 N5-C8A
 1.4 with sigma of 0.02
 C8A-C8
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) N5(0.5) H5A(0.5) H5B(0.5)
 C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5)
6.a Riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C6(H6), C12(H12), C9(H9)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.5000 0.34558(4) 0.7500 0.0211(5) Uani 1 2 d S TU P . .
Cd1 Cd 0.7500 0.2500 1.0000 0.0224(5) Uani 1 2 d S TU P . .
S1 S 0.3778(2) 0.30317(13) 0.3790(4) 0.0347(8) Uani 1 1 d . U . . .
O1 O 0.7259(10) 0.3428(4) 0.8976(17) 0.063(3) Uani 1 1 d . U . . .
O5 O 0.4224(7) 0.2401(5) 0.4092(16) 0.062(3) Uani 1 1 d . U . . .
O2 O 0.6118(7) 0.4195(4) 0.7981(13) 0.043(2) Uani 1 1 d . U . . .
O6 O 0.3591(9) 0.3338(6) 0.2541(15) 0.063(3) Uani 1 1 d . U . . .
O7 O 1.0777(5) 0.7428(3) 0.7944(10) 0.0226(18) Uani 1 1 d . U . . .
O3 O 0.4460(7) 0.3439(4) 0.5110(12) 0.042(2) Uani 1 1 d . U . . .
O4 O 0.2828(6) 0.2957(4) 0.3552(10) 0.0320(19) Uani 1 1 d . U . . .
C5 C 0.8703(8) 0.5085(4) 0.7783(15) 0.027(3) Uani 1 1 d . U . . .
C4 C 0.7815(8) 0.5326(5) 0.7393(17) 0.034(3) Uani 1 1 d . U . . .
H4 H 0.7616 0.5732 0.7008 0.041 Uiso 1 1 calc R . . . .
C3 C 0.7231(9) 0.4972(5) 0.7570(19) 0.045(3) Uani 1 1 d . U . . .
H3 H 0.6642 0.5143 0.7283 0.053 Uiso 1 1 calc DR . . . .
C2 C 0.7500(9) 0.4369(5) 0.8161(16) 0.032(3) Uani 1 1 d . U . . .
C7 C 0.8391(9) 0.4119(5) 0.8606(17) 0.035(3) Uani 1 1 d . U . . .
H7 H 0.8599 0.3719 0.9030 0.042 Uiso 1 1 calc R . . . .
C6 C 0.8975(8) 0.4490(5) 0.8394(17) 0.034(3) Uani 1 1 d . U . . .
H6 H 0.9567 0.4322 0.8683 0.041 Uiso 1 1 calc R . . . .
C0AA C 0.9362(8) 0.5452(4) 0.7624(16) 0.030(3) Uani 1 1 d . U . . .
C1 C 0.6899(10) 0.3970(5) 0.8356(17) 0.035(3) Uani 1 1 d . U . . .
C11 C 1.0000 0.7117(6) 0.7500 0.022(3) Uani 1 2 d S TU P . .
C10 C 1.0000 0.6426(7) 0.7500 0.028(4) Uani 1 2 d S TU P . .
C12 C 1.0000 0.5129(6) 0.7500 0.027(4) Uani 1 2 d S TU P . .
H12 H 1.0000 0.4691 0.7500 0.033 Uiso 1 2 calc RS T P . .
C9 C 0.9331(7) 0.6105(4) 0.7564(14) 0.022(2) Uani 1 1 d . U . . .
H9 H 0.8871 0.6325 0.7566 0.027 Uiso 1 1 calc R . . . .
N1 N 0.6204(9) 0.2254(6) 0.5561(16) 0.050(3) Uani 1 1 d . U . . .
H1A H 0.6599 0.2154 0.6540 0.061 Uiso 1 1 calc R . . . .
H1B H 0.5585 0.2291 0.5231 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6528(14) 0.2866(9) 0.538(2) 0.070(5) Uani 1 1 d . U . . .
H13A H 0.6362 0.2880 0.4401 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.7236 0.2910 0.6156 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.6197 0.3204 0.5455 0.105 Uiso 1 1 calc GR . . . .
C14 C 0.6236(14) 0.1760(10) 0.473(3) 0.080(6) Uani 1 1 d . U . . .
H14A H 0.5894 0.1894 0.3709 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.5917 0.1390 0.4729 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.6917 0.1665 0.5209 0.120 Uiso 1 1 calc GR . . . .
C8 C 0.442(3) 0.565(2) 0.624(4) 0.073(7) Uani 0.5 1 d D U . A -1
H8A H 0.4471 0.5699 0.5455 0.110 Uiso 0.5 1 d R . . A -1
H8B H 0.4180 0.6030 0.6347 0.110 Uiso 0.5 1 d R . . A -1
H8C H 0.3966 0.5310 0.5965 0.110 Uiso 0.5 1 d R . . A -1
N5 N 0.5343(19) 0.5480(13) 0.757(3) 0.083(6) Uani 0.5 1 d D U . A -1
H5A H 0.5787 0.5731 0.7664 0.100 Uiso 0.5 1 calc DR . . A -1
H5B H 0.5468 0.5092 0.7438 0.100 Uiso 0.5 1 calc DR . . A -1
C8A C 0.556(3) 0.5483(19) 0.897(4) 0.067(7) Uani 0.5 1 d D U . A -1
H8AA H 0.5928 0.5855 0.9517 0.101 Uiso 0.5 1 d R . . A -1
H8AB H 0.5943 0.5117 0.9542 0.101 Uiso 0.5 1 d R . . A -1
H8AC H 0.4945 0.5479 0.8812 0.101 Uiso 0.5 1 d R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O2 2.280(7) . ?
Cd2 O2 2.280(7) 2_656 ?
Cd2 O7 2.446(6) 3_445 ?
Cd2 O7 2.446(6) 4_646 ?
Cd2 O3 2.259(10) 2_656 ?
Cd2 O3 2.259(10) . ?
Cd2 C11 2.843(14) 3_445 ?
Cd1 O1 2.194(8) . ?
Cd1 O1 2.194(8) 7_657 ?
Cd1 O7 2.358(8) 3_445 ?
Cd1 O7 2.358(8) 5_767 ?
Cd1 O4 2.290(8) 8_556 ?
Cd1 O4 2.290(8) 2_656 ?
S1 O5 1.475(10) . ?
S1 O6 1.408(12) . ?
S1 O3 1.467(10) . ?
S1 O4 1.505(7) . ?
O1 C1 1.287(15) . ?
O2 C1 1.233(14) . ?
O7 Cd2 2.446(6) 3 ?
O7 Cd1 2.358(8) 3 ?
O7 C11 1.284(10) . ?
O4 Cd1 2.290(8) 2_656 ?
C5 C4 1.406(12) . ?
C5 C6 1.373(14) . ?
C5 C0AA 1.494(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.382(15) . ?
C2 C7 1.394(15) . ?
C2 C1 1.473(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.427(13) . ?
C6 H6 0.9300 . ?
C0AA C12 1.389(12) . ?
C0AA C9 1.389(13) . ?
C11 Cd2 2.843(14) 3 ?
C11 O7 1.284(10) 2_756 ?
C11 C10 1.468(19) . ?
C10 C9 1.393(11) . ?
C10 C9 1.393(11) 2_756 ?
C12 C0AA 1.389(12) 2_756 ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C13 1.49(2) . ?
N1 C14 1.44(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C8 N5 1.382(19) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C8A 1.395(19) . ?
C8A H8AA 0.9598 . ?
C8A H8AB 0.9603 . ?
C8A H8AC 0.9599 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd2 O2 92.9(4) . 2_656 ?
O2 Cd2 O7 106.9(3) . 3_445 ?
O2 Cd2 O7 160.0(3) 2_656 3_445 ?
O2 Cd2 O7 160.0(3) . 4_646 ?
O2 Cd2 O7 106.9(3) 2_656 4_646 ?
O2 Cd2 C11 133.5(2) . 3_445 ?
O2 Cd2 C11 133.5(2) 2_656 3_445 ?
O7 Cd2 O7 53.5(3) 4_646 3_445 ?
O7 Cd2 C11 26.77(15) 3_445 3_445 ?
O7 Cd2 C11 26.77(15) 4_646 3_445 ?
O3 Cd2 O2 86.2(3) . . ?
O3 Cd2 O2 86.2(3) 2_656 2_656 ?
O3 Cd2 O2 95.1(4) . 2_656 ?
O3 Cd2 O2 95.1(4) 2_656 . ?
O3 Cd2 O7 89.3(3) . 4_646 ?
O3 Cd2 O7 89.1(3) 2_656 4_646 ?
O3 Cd2 O7 89.3(3) 2_656 3_445 ?
O3 Cd2 O7 89.1(3) . 3_445 ?
O3 Cd2 O3 178.2(4) . 2_656 ?
O3 Cd2 C11 89.1(2) . 3_445 ?
O3 Cd2 C11 89.1(2) 2_656 3_445 ?
O1 Cd1 O1 180.0 7_657 . ?
O1 Cd1 O7 80.6(4) 7_657 5_767 ?
O1 Cd1 O7 99.4(4) . 5_767 ?
O1 Cd1 O7 99.4(4) 7_657 3_445 ?
O1 Cd1 O7 80.6(4) . 3_445 ?
O1 Cd1 O4 87.5(4) 7_657 8_556 ?
O1 Cd1 O4 92.5(4) 7_657 2_656 ?
O1 Cd1 O4 87.5(4) . 2_656 ?
O1 Cd1 O4 92.5(4) . 8_556 ?
O7 Cd1 O7 180.0 3_445 5_767 ?
O4 Cd1 O7 89.8(3) 2_656 5_767 ?
O4 Cd1 O7 89.8(3) 8_556 3_445 ?
O4 Cd1 O7 90.2(3) 8_556 5_767 ?
O4 Cd1 O7 90.2(3) 2_656 3_445 ?
O4 Cd1 O4 180.0 8_556 2_656 ?
O5 S1 O4 107.5(5) . . ?
O6 S1 O5 113.8(8) . . ?
O6 S1 O3 106.6(7) . . ?
O6 S1 O4 110.6(6) . . ?
O3 S1 O5 109.6(6) . . ?
O3 S1 O4 108.8(5) . . ?
C1 O1 Cd1 163.6(9) . . ?
C1 O2 Cd2 113.6(7) . . ?
Cd1 O7 Cd2 109.4(3) 3 3 ?
C11 O7 Cd2 94.1(6) . 3 ?
C11 O7 Cd1 141.1(6) . 3 ?
S1 O3 Cd2 134.1(5) . . ?
S1 O4 Cd1 132.0(5) . 2_656 ?
C4 C5 C0AA 123.3(9) . . ?
C6 C5 C4 116.7(8) . . ?
C6 C5 C0AA 120.0(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.4(9) . . ?
C3 C4 H4 119.3 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.7(10) . . ?
C2 C3 H3 119.1 . . ?
C3 C2 C7 118.8(9) . . ?
C3 C2 C1 123.8(10) . . ?
C7 C2 C1 117.4(9) . . ?
C2 C7 H7 120.8 . . ?
C2 C7 C6 118.5(9) . . ?
C6 C7 H7 120.8 . . ?
C5 C6 C7 122.9(9) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C12 C0AA C5 118.9(9) . . ?
C9 C0AA C5 121.3(8) . . ?
C9 C0AA C12 119.7(8) . . ?
O1 C1 C2 117.1(10) . . ?
O2 C1 O1 125.4(10) . . ?
O2 C1 C2 117.4(10) . . ?
O7 C11 Cd2 59.1(6) 2_756 3 ?
O7 C11 Cd2 59.1(6) . 3 ?
O7 C11 O7 118.2(12) 2_756 . ?
O7 C11 C10 120.9(6) 2_756 . ?
O7 C11 C10 120.9(6) . . ?
C10 C11 Cd2 180.0 . 3 ?
C9 C10 C11 119.3(6) . . ?
C9 C10 C11 119.3(6) 2_756 . ?
C9 C10 C9 121.3(13) . 2_756 ?
C0AA C12 C0AA 120.8(12) 2_756 . ?
C0AA C12 H12 119.6 2_756 . ?
C0AA C12 H12 119.6 . . ?
C0AA C9 C10 119.0(9) . . ?
C0AA C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
H1A N1 H1B 108.0 . . ?
C13 N1 H1A 109.3 . . ?
C13 N1 H1B 109.3 . . ?
C14 N1 H1A 109.3 . . ?
C14 N1 H1B 109.3 . . ?
C14 N1 C13 111.5(13) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C8 H8A 109.1 . . ?
N5 C8 H8B 111.6 . . ?
N5 C8 H8C 107.7 . . ?
C8 N5 H5A 106.7 . . ?
C8 N5 H5B 106.7 . . ?
C8 N5 C8A 123(2) . . ?
H5A N5 H5B 106.6 . . ?
C8A N5 H5A 106.7 . . ?
C8A N5 H5B 106.7 . . ?
N5 C8A H8AA 109.2 . . ?
N5 C8A H8AB 109.7 . . ?
N5 C8A H8AC 109.6 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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
Cd2 O2 C1 O1 -25.2(18) . . . . ?
Cd2 O2 C1 C2 158.6(10) . . . . ?
Cd2 O7 C11 O7 0.002(1) 3 . . 2_756 ?
Cd2 O7 C11 C10 180.000(0) 3 . . . ?
Cd1 O1 C1 O2 -3(5) . . . . ?
Cd1 O1 C1 C2 174(4) . . . . ?
Cd1 O7 C11 Cd2 128.3(10) 3 . . 3 ?
Cd1 O7 C11 O7 128.3(10) 3 . . 2_756 ?
Cd1 O7 C11 C10 -51.7(10) 3 . . . ?
O5 S1 O3 Cd2 -68.1(9) . . . . ?
O5 S1 O4 Cd1 53.9(9) . . . 2_656 ?
O6 S1 O3 Cd2 168.3(8) . . . . ?
O6 S1 O4 Cd1 178.6(7) . . . 2_656 ?
O7 C11 C10 C9 156.5(7) . . . . ?
O7 C11 C10 C9 156.5(7) 2_756 . . 2_756 ?
O7 C11 C10 C9 -23.5(7) . . . 2_756 ?
O7 C11 C10 C9 -23.5(7) 2_756 . . . ?
O3 S1 O4 Cd1 -64.7(8) . . . 2_656 ?
O4 S1 O3 Cd2 49.1(9) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C5 C0AA C12 C0AA -178.9(14) . . . 2_756 ?
C5 C0AA C9 C10 176.5(11) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C0AA C12 -157.0(12) . . . . ?
C4 C5 C0AA C9 21(2) . . . . ?
C4 C3 C2 C7 1(2) . . . . ?
C4 C3 C2 C1 -179.3(14) . . . . ?
C3 C2 C7 C6 -2(2) . . . . ?
C3 C2 C1 O1 -177.4(16) . . . . ?
C3 C2 C1 O2 -1(2) . . . . ?
C2 C7 C6 C5 0(2) . . . . ?
C7 C2 C1 O1 3(2) . . . . ?
C7 C2 C1 O2 179.1(12) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C6 C5 C0AA C12 25.9(19) . . . . ?
C6 C5 C0AA C9 -155.7(13) . . . . ?
C0AA C5 C4 C3 -179.4(14) . . . . ?
C0AA C5 C6 C7 178.7(13) . . . . ?
C1 C2 C7 C6 178.5(13) . . . . ?
C11 C10 C9 C0AA -177.5(9) . . . . ?
C12 C0AA C9 C10 -5.1(18) . . . . ?
C9 C0AA C12 C0AA 2.6(9) . . . 2_756 ?
C9 C10 C9 C0AA 2.5(9) 2_756 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1561956'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C168 H120 Cd12 O64)'
_chemical_formula_sum            'C42 H30 Cd3 O16'
_chemical_formula_weight         1127.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.916(7)
_cell_length_b                   21.399(4)
_cell_length_c                   7.2173(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.129(4)
_cell_angle_gamma                90
_cell_volume                     5644.1(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8171.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17045
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4390
_reflns_number_total             6690
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1542P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cd2, O7, O7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(1)
5.a Riding coordinates:
 O8(H8A,H8B), O7(H7A,H7B), O7A(H7AA,H7AB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C4(H4), C6(H6), C21(H21), C20(H20), C19(H19), C16(H16),
 C3(H3), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.78278(2) 0.97188(2) 1.82572(5) 0.03824(19) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.91438(4) -0.2500 0.0814(4) Uani 1 2 d S TU P . .
O4 O 0.67650(15) 0.5588(2) 0.5838(6) 0.0569(13) Uani 1 1 d . . . . .
O2 O 0.74916(15) 0.8941(2) 1.6797(6) 0.0581(13) Uani 1 1 d . . . . .
O1 O 0.74366(16) 0.9725(2) 1.4816(7) 0.0588(14) Uani 1 1 d . . . . .
O5 O 0.54396(18) 0.8398(3) -0.1407(7) 0.0823(19) Uani 1 1 d . . . . .
O6 O 0.52189(17) 0.9011(3) 0.0562(8) 0.0825(19) Uani 1 1 d . . . . .
O3 O 0.70501(12) 0.55998(18) 0.8700(5) 0.0436(11) Uani 1 1 d . . . . .
O8 O 0.83451(16) 0.9168(3) 1.7788(7) 0.0699(16) Uani 1 1 d . . . . .
H8A H 0.8510 0.9454 1.8115 0.105 Uiso 1 1 d R . . . .
H8B H 0.8364 0.9070 1.6671 0.105 Uiso 1 1 d R . . . .
O7 O 0.5588(8) 0.9656(10) -0.347(3) 0.083(7) Uani 0.33(3) 1 d . U . A 1
H7A H 0.5760 0.9389 -0.3375 0.125 Uiso 0.33(3) 1 d R . . A 1
H7B H 0.5652 0.9967 -0.2771 0.125 Uiso 0.33(3) 1 d R . . A 1
C8 C 0.68060(17) 0.7519(2) 0.9155(8) 0.0364(13) Uani 1 1 d . . . . .
C13 C 0.63951(17) 0.7417(3) 0.6207(7) 0.0388(14) Uani 1 1 d . . . . .
C12 C 0.64998(16) 0.6798(2) 0.6119(7) 0.0372(13) Uani 1 1 d . . . . .
H12 H 0.6403 0.6556 0.5097 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6130(2) 0.7517(3) 0.2881(9) 0.0510(17) Uani 1 1 d . . . . .
H15 H 0.6278 0.7187 0.2621 0.061 Uiso 1 1 calc R . . . .
C4 C 0.70619(18) 0.7693(3) 1.2540(8) 0.0404(14) Uani 1 1 d . . . . .
H4 H 0.7038 0.7268 1.2765 0.049 Uiso 1 1 calc R . . . .
C10 C 0.67499(16) 0.6529(2) 0.7546(7) 0.0344(13) Uani 1 1 d . . . . .
C6 C 0.70213(18) 0.8550(3) 1.0410(8) 0.0415(14) Uani 1 1 d . . . . .
H6 H 0.6967 0.8706 0.9201 0.050 Uiso 1 1 calc R . . . .
C5 C 0.69672(15) 0.7923(2) 1.0750(7) 0.0325(12) Uani 1 1 d . . . . .
C21 C 0.65456(17) 0.7766(3) 0.7735(8) 0.0394(14) Uani 1 1 d . . . . .
H21 H 0.6472 0.8179 0.7827 0.047 Uiso 1 1 calc R . . . .
C18 C 0.5426(2) 0.8572(4) 0.0194(10) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.61368(16) 0.7705(3) 0.4686(8) 0.0400(14) Uani 1 1 d . . . . .
C17 C 0.56725(19) 0.8260(3) 0.1785(9) 0.0502(17) Uani 1 1 d . . . . .
C20 C 0.5889(2) 0.8160(3) 0.5074(9) 0.0566(19) Uani 1 1 d . . . . .
H20 H 0.5883 0.8280 0.6308 0.068 Uiso 1 1 calc R . . . .
C19 C 0.5651(2) 0.8436(4) 0.3656(10) 0.065(2) Uani 1 1 d . . . . .
H19 H 0.5481 0.8730 0.3927 0.078 Uiso 1 1 calc R . . . .
C16 C 0.5906(2) 0.7807(4) 0.1410(10) 0.0583(19) Uani 1 1 d . . . . .
H16 H 0.5917 0.7688 0.0180 0.070 Uiso 1 1 calc R . . . .
C11 C 0.68517(17) 0.5872(3) 0.7370(7) 0.0356(13) Uani 1 1 d . . . . .
C2 C 0.72507(17) 0.8723(3) 1.3643(8) 0.0382(13) Uani 1 1 d . . . . .
C3 C 0.71919(17) 0.8087(3) 1.4007(8) 0.0385(13) Uani 1 1 d . . . . .
H3 H 0.7240 0.7933 1.5222 0.046 Uiso 1 1 calc R . . . .
C7 C 0.71551(17) 0.8943(3) 1.1850(8) 0.0415(15) Uani 1 1 d . . . . .
H7 H 0.7182 0.9366 1.1608 0.050 Uiso 1 1 calc R . . . .
C1 C 0.73969(19) 0.9154(3) 1.5201(9) 0.0457(15) Uani 1 1 d . . . . .
C9 C 0.69018(16) 0.6892(2) 0.9035(7) 0.0350(13) Uani 1 1 d . . . . .
H9 H 0.7070 0.6717 0.9970 0.042 Uiso 1 1 calc R . . . .
O7A O 0.5403(6) 0.9914(9) -0.271(2) 0.128(8) Uani 0.67(3) 1 d . U . A 2
H7AA H 0.5505 1.0091 -0.1705 0.193 Uiso 0.67(3) 1 d R . . A 2
H7AB H 0.5299 1.0231 -0.3284 0.193 Uiso 0.67(3) 1 d R . . 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 O4 2.423(4) 4_657 ?
Cd1 O2 2.248(4) . ?
Cd1 O1 2.287(5) 6_576 ?
Cd1 O3 2.436(4) 4_657 ?
Cd1 O3 2.283(4) 7_668 ?
Cd1 O8 2.310(5) . ?
Cd2 O5 2.332(5) 2_654 ?
Cd2 O5 2.332(6) . ?
Cd2 O6 2.261(5) . ?
Cd2 O6 2.261(5) 2_654 ?
Cd2 O7 2.62(3) 2_654 ?
Cd2 O7 2.62(3) . ?
Cd2 C18 2.624(7) . ?
Cd2 C18 2.624(7) 2_654 ?
Cd2 O7A 2.241(12) 2_654 ?
Cd2 O7A 2.241(12) . ?
O4 Cd1 2.423(4) 4_647 ?
O4 C11 1.262(6) . ?
O2 C1 1.241(8) . ?
O1 Cd1 2.286(5) 6_575 ?
O1 C1 1.265(7) . ?
O5 C18 1.222(9) . ?
O6 C18 1.263(10) . ?
O3 Cd1 2.436(4) 4_647 ?
O3 Cd1 2.283(4) 7_668 ?
O3 C11 1.264(6) . ?
O8 H8A 0.8733 . ?
O8 H8B 0.8446 . ?
O7 H7A 0.8498 . ?
O7 H7B 0.8503 . ?
C8 C5 1.494(7) . ?
C8 C21 1.405(7) . ?
C8 C9 1.392(7) . ?
C13 C12 1.384(7) . ?
C13 C21 1.381(7) . ?
C13 C14 1.483(7) . ?
C12 H12 0.9300 . ?
C12 C10 1.406(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.360(8) . ?
C15 C16 1.395(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C4 C3 1.385(7) . ?
C10 C11 1.466(7) . ?
C10 C9 1.380(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.384(7) . ?
C6 C7 1.373(8) . ?
C21 H21 0.9300 . ?
C18 C17 1.515(9) . ?
C14 C20 1.390(9) . ?
C17 C19 1.414(9) . ?
C17 C16 1.350(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(8) . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C2 C3 1.408(8) . ?
C2 C7 1.375(8) . ?
C2 C1 1.495(8) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
O7A H7AA 0.8540 . ?
O7A H7AB 0.8580 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O3 53.37(12) 4_657 4_657 ?
O2 Cd1 O4 167.28(17) . 4_657 ?
O2 Cd1 O1 105.7(2) . 6_576 ?
O2 Cd1 O3 115.86(15) . 4_657 ?
O2 Cd1 O3 104.53(16) . 7_668 ?
O2 Cd1 O8 88.1(2) . . ?
O1 Cd1 O4 83.0(2) 6_576 4_657 ?
O1 Cd1 O3 93.65(15) 6_576 4_657 ?
O1 Cd1 O8 158.57(19) 6_576 . ?
O3 Cd1 O4 86.53(14) 7_668 4_657 ?
O3 Cd1 O1 74.63(16) 7_668 6_576 ?
O3 Cd1 O3 139.61(14) 7_668 4_657 ?
O3 Cd1 O8 86.20(17) 7_668 . ?
O8 Cd1 O4 86.4(2) . 4_657 ?
O8 Cd1 O3 94.88(17) . 4_657 ?
O5 Cd2 O5 93.7(3) 2_654 . ?
O5 Cd2 O7 139.5(6) . 2_654 ?
O5 Cd2 O7 79.2(5) 2_654 2_654 ?
O5 Cd2 O7 139.5(6) 2_654 . ?
O5 Cd2 O7 79.2(5) . . ?
O5 Cd2 C18 27.7(2) . . ?
O5 Cd2 C18 104.3(2) 2_654 . ?
O5 Cd2 C18 27.7(2) 2_654 2_654 ?
O5 Cd2 C18 104.3(2) . 2_654 ?
O6 Cd2 O5 112.3(2) 2_654 . ?
O6 Cd2 O5 56.5(2) . . ?
O6 Cd2 O5 56.5(2) 2_654 2_654 ?
O6 Cd2 O5 112.3(2) . 2_654 ?
O6 Cd2 O6 165.5(3) 2_654 . ?
O6 Cd2 O7 96.9(5) . . ?
O6 Cd2 O7 89.2(5) 2_654 . ?
O6 Cd2 O7 96.9(5) 2_654 2_654 ?
O6 Cd2 O7 89.2(5) . 2_654 ?
O6 Cd2 C18 28.7(2) 2_654 2_654 ?
O6 Cd2 C18 28.7(2) . . ?
O6 Cd2 C18 139.4(3) . 2_654 ?
O6 Cd2 C18 139.4(3) 2_654 . ?
O7 Cd2 O7 130.4(12) 2_654 . ?
O7 Cd2 C18 115.4(6) 2_654 . ?
O7 Cd2 C18 87.8(5) 2_654 2_654 ?
O7 Cd2 C18 87.8(5) . . ?
O7 Cd2 C18 115.4(6) . 2_654 ?
C18 Cd2 C18 124.4(3) 2_654 . ?
O7A Cd2 O5 156.6(4) 2_654 . ?
O7A Cd2 O5 156.6(4) . 2_654 ?
O7A Cd2 O5 95.1(6) . . ?
O7A Cd2 O5 95.1(6) 2_654 2_654 ?
O7A Cd2 O6 90.5(4) 2_654 2_654 ?
O7A Cd2 O6 90.5(4) . . ?
O7A Cd2 O6 100.2(4) 2_654 . ?
O7A Cd2 O6 100.2(4) . 2_654 ?
O7A Cd2 C18 93.4(4) 2_654 2_654 ?
O7A Cd2 C18 93.3(4) . . ?
O7A Cd2 C18 128.9(5) . 2_654 ?
O7A Cd2 C18 128.9(5) 2_654 . ?
O7A Cd2 O7A 85.3(14) 2_654 . ?
C11 O4 Cd1 93.6(3) . 4_647 ?
C1 O2 Cd1 103.2(4) . . ?
C1 O1 Cd1 135.4(5) . 6_575 ?
C18 O5 Cd2 89.5(5) . . ?
C18 O6 Cd2 91.8(5) . . ?
Cd1 O3 Cd1 107.41(14) 7_668 4_647 ?
C11 O3 Cd1 92.9(3) . 4_647 ?
C11 O3 Cd1 152.0(4) . 7_668 ?
Cd1 O8 H8A 99.4 . . ?
Cd1 O8 H8B 116.5 . . ?
H8A O8 H8B 106.6 . . ?
Cd2 O7 H7A 109.5 . . ?
Cd2 O7 H7B 109.8 . . ?
H7A O7 H7B 109.4 . . ?
C21 C8 C5 120.1(5) . . ?
C9 C8 C5 121.9(5) . . ?
C9 C8 C21 118.1(5) . . ?
C12 C13 C14 121.2(5) . . ?
C21 C13 C12 118.1(5) . . ?
C21 C13 C14 120.7(5) . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C10 121.1(5) . . ?
C10 C12 H12 119.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(6) . . ?
C16 C15 H15 119.1 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C12 C10 C11 118.6(5) . . ?
C9 C10 C12 119.5(5) . . ?
C9 C10 C11 121.8(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C4 C5 C8 122.4(5) . . ?
C4 C5 C6 119.2(5) . . ?
C6 C5 C8 118.5(5) . . ?
C8 C21 H21 118.8 . . ?
C13 C21 C8 122.4(5) . . ?
C13 C21 H21 118.8 . . ?
O5 C18 Cd2 62.7(4) . . ?
O5 C18 O6 122.2(7) . . ?
O5 C18 C17 118.8(7) . . ?
O6 C18 Cd2 59.4(4) . . ?
O6 C18 C17 119.0(7) . . ?
C17 C18 Cd2 178.2(6) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 C20 118.4(5) . . ?
C20 C14 C13 121.0(5) . . ?
C19 C17 C18 119.9(6) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 C19 120.4(6) . . ?
C14 C20 H20 119.4 . . ?
C19 C20 C14 121.1(6) . . ?
C19 C20 H20 119.4 . . ?
C17 C19 H19 120.7 . . ?
C20 C19 C17 118.6(7) . . ?
C20 C19 H19 120.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16 120.3 . . ?
O4 C11 O3 119.4(5) . . ?
O4 C11 C10 120.1(5) . . ?
O3 C11 C10 120.3(5) . . ?
C3 C2 C1 120.3(5) . . ?
C7 C2 C3 118.7(5) . . ?
C7 C2 C1 120.9(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C6 C7 C2 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O2 C1 O1 122.1(6) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 C2 118.1(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
Cd2 O7A H7AA 119.0 . . ?
Cd2 O7A H7AB 110.9 . . ?
H7AA O7A H7AB 100.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C11 O3 -8.4(7) 4_647 . . . ?
Cd1 O4 C11 C10 166.3(5) 4_647 . . . ?
Cd1 O2 C1 O1 -12.3(8) . . . . ?
Cd1 O2 C1 C2 164.1(5) . . . . ?
Cd1 O1 C1 O2 105.0(8) 6_575 . . . ?
Cd1 O1 C1 C2 -71.4(9) 6_575 . . . ?
Cd1 O3 C11 O4 8.4(6) 4_647 . . . ?
Cd1 O3 C11 O4 -128.7(7) 7_668 . . . ?
Cd1 O3 C11 C10 -166.3(5) 4_647 . . . ?
Cd1 O3 C11 C10 56.6(11) 7_668 . . . ?
Cd2 O5 C18 O6 -0.6(9) . . . . ?
Cd2 O5 C18 C17 -178.9(7) . . . . ?
Cd2 O6 C18 O5 0.6(9) . . . . ?
Cd2 O6 C18 C17 178.9(6) . . . . ?
O5 C18 C17 C19 -177.5(8) . . . . ?
O5 C18 C17 C16 1.0(12) . . . . ?
O6 C18 C17 C19 4.1(12) . . . . ?
O6 C18 C17 C16 -177.4(8) . . . . ?
C13 C12 C10 C11 -179.7(6) . . . . ?
C13 C12 C10 C9 -1.9(10) . . . . ?
C13 C14 C20 C19 179.1(7) . . . . ?
C12 C13 C21 C8 1.8(10) . . . . ?
C12 C13 C14 C15 -32.0(10) . . . . ?
C12 C13 C14 C20 146.0(7) . . . . ?
C12 C10 C11 O4 11.6(9) . . . . ?
C12 C10 C11 O3 -173.7(6) . . . . ?
C12 C10 C9 C8 1.0(10) . . . . ?
C15 C14 C20 C19 -2.8(11) . . . . ?
C5 C8 C21 C13 178.3(6) . . . . ?
C5 C8 C9 C10 -179.8(6) . . . . ?
C5 C4 C3 C2 -4.2(10) . . . . ?
C5 C6 C7 C2 2.3(10) . . . . ?
C21 C8 C5 C4 145.8(6) . . . . ?
C21 C8 C5 C6 -33.9(9) . . . . ?
C21 C8 C9 C10 1.1(9) . . . . ?
C21 C13 C12 C10 0.5(10) . . . . ?
C21 C13 C14 C15 146.3(7) . . . . ?
C21 C13 C14 C20 -35.7(10) . . . . ?
C18 C17 C19 C20 -177.7(7) . . . . ?
C18 C17 C16 C15 -179.4(7) . . . . ?
C14 C13 C12 C10 178.8(6) . . . . ?
C14 C13 C21 C8 -176.5(6) . . . . ?
C14 C15 C16 C17 -4.1(12) . . . . ?
C14 C20 C19 C17 -1.9(13) . . . . ?
C19 C17 C16 C15 -0.9(12) . . . . ?
C16 C15 C14 C13 -176.0(7) . . . . ?
C16 C15 C14 C20 5.9(11) . . . . ?
C16 C17 C19 C20 3.8(13) . . . . ?
C11 C10 C9 C8 178.8(6) . . . . ?
C3 C4 C5 C8 -176.4(6) . . . . ?
C3 C4 C5 C6 3.3(10) . . . . ?
C3 C2 C7 C6 -3.2(10) . . . . ?
C3 C2 C1 O2 5.2(10) . . . . ?
C3 C2 C1 O1 -178.2(6) . . . . ?
C7 C6 C5 C8 177.4(6) . . . . ?
C7 C6 C5 C4 -2.3(10) . . . . ?
C7 C2 C3 C4 4.1(10) . . . . ?
C7 C2 C1 O2 -177.9(7) . . . . ?
C7 C2 C1 O1 -1.3(10) . . . . ?
C1 C2 C3 C4 -179.0(6) . . . . ?
C1 C2 C7 C6 179.9(6) . . . . ?
C9 C8 C5 C4 -33.2(9) . . . . ?
C9 C8 C5 C6 147.1(6) . . . . ?
C9 C8 C21 C13 -2.6(10) . . . . ?
C9 C10 C11 O4 -166.1(6) . . . . ?
C9 C10 C11 O3 8.5(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1561958'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H14 Cd O7'
_chemical_formula_sum            'C21 H14 Cd O7'
_chemical_formula_weight         490.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.079(4)
_cell_length_b                   11.288(6)
_cell_length_c                   13.130(7)
_cell_angle_alpha                65.420(8)
_cell_angle_beta                 83.016(8)
_cell_angle_gamma                85.505(9)
_cell_volume                     946.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      3.179
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0467 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4962
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2995
_reflns_number_total             3492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.341
_refine_diff_density_min         -2.805
_refine_diff_density_rms         0.462
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O6(H6), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C16(H16), C21(H21), C20(H20), C17(H17), C10(H10), C13(H13),
 C14(H14), C7(H7), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.22680(8) -0.05393(6) 0.10999(5) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.0335(11) 0.0460(7) 0.0989(7) 0.0331(17) Uani 1 1 d . U . . .
O2 O 0.2943(9) 0.1450(7) 0.0052(6) 0.0244(15) Uani 1 1 d . . . . .
O3 O -0.4562(10) 0.1057(8) 0.8074(6) 0.0322(17) Uani 1 1 d . . . . .
O4 O -0.6665(11) 0.0655(9) 0.7158(6) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.9394(12) 0.7429(7) 0.1858(7) 0.0363(18) Uani 1 1 d . . . . .
O6 O 1.0965(11) 0.6472(8) 0.0858(8) 0.043(2) Uani 1 1 d . . . . .
H6 H 1.1764 0.6934 0.0785 0.065 Uiso 1 1 d R . . . .
O7 O -0.3311(10) 0.1488(7) -0.0278(6) 0.0292(16) Uani 1 1 d . . . . .
H7A H -0.3101 0.1513 -0.0969 0.044 Uiso 1 1 d R . . . .
H7B H -0.4486 0.1498 -0.0205 0.044 Uiso 1 1 d R . . . .
C9 C -0.2751(14) 0.1468(9) 0.4323(8) 0.025(2) Uani 1 1 d . U . . .
H9 H -0.3095 0.1445 0.3670 0.030 Uiso 1 1 calc R . . . .
C19 C 0.9476(17) 0.6587(10) 0.1536(9) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.1660(14) 0.1200(8) 0.0837(7) 0.0209(19) Uani 1 1 d . . . . .
C2 C 0.1817(13) 0.1798(8) 0.1669(7) 0.0181(17) Uani 1 1 d . . . . .
C3 C 0.3213(14) 0.2636(9) 0.1487(8) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.4062 0.2862 0.0842 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3383(12) 0.3152(9) 0.2247(8) 0.0200(19) Uani 1 1 d . . . . .
C15 C 0.4957(14) 0.4042(9) 0.2076(8) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.6715(14) 0.3865(10) 0.1528(9) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.6872 0.3207 0.1270 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4726(16) 0.5040(10) 0.2435(10) 0.031(2) Uani 1 1 d . . . . .
H21 H 0.3548 0.5212 0.2753 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6346(14) 0.5813(11) 0.2309(11) 0.033(2) Uani 1 1 d . U . . .
H20 H 0.6234 0.6418 0.2625 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8269(14) 0.4683(9) 0.1362(9) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.9429 0.4548 0.1005 0.031 Uiso 1 1 calc R . . . .
C12 C -0.5067(15) 0.0975(9) 0.7211(8) 0.024(2) Uani 1 1 d . . . . .
C10 C -0.4102(14) 0.1238(10) 0.5220(8) 0.024(2) Uani 1 1 d . . . . .
H10 H -0.5349 0.1071 0.5178 0.029 Uiso 1 1 calc R . . . .
C11 C -0.3546(13) 0.1263(9) 0.6212(8) 0.0215(19) Uani 1 1 d . U . . .
C13 C -0.1682(15) 0.1560(10) 0.6244(8) 0.026(2) Uani 1 1 d . . . . .
H13 H -0.1342 0.1597 0.6892 0.032 Uiso 1 1 calc R . . . .
C14 C -0.0346(14) 0.1798(11) 0.5343(8) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.0885 0.1998 0.5382 0.031 Uiso 1 1 calc R . . . .
C8 C -0.0826(14) 0.1742(9) 0.4360(8) 0.0206(19) Uani 1 1 d . . . . .
C6 C 0.0591(13) 0.2033(9) 0.3372(8) 0.0196(19) Uani 1 1 d . . . . .
C7 C 0.0456(13) 0.1482(9) 0.2606(7) 0.0207(19) Uani 1 1 d . . . . .
H7 H -0.0513 0.0918 0.2716 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2105(13) 0.2852(9) 0.3194(8) 0.0200(18) Uani 1 1 d . U . . .
H5 H 0.2246 0.3192 0.3714 0.024 Uiso 1 1 calc R . . . .
C18 C 0.8060(15) 0.5674(10) 0.1729(9) 0.028(2) 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 2.194(8) . ?
Cd1 O2 2.262(6) 2 ?
Cd1 O3 2.375(7) 2_456 ?
Cd1 O4 2.273(7) 2_456 ?
Cd1 O5 2.366(8) 1_445 ?
Cd1 O7 2.381(7) . ?
Cd1 C12 2.634(9) 2_456 ?
O1 C1 1.248(12) . ?
O2 Cd1 2.262(6) 2 ?
O2 C1 1.240(12) . ?
O3 Cd1 2.375(7) 2_456 ?
O3 C12 1.269(13) . ?
O4 Cd1 2.273(7) 2_456 ?
O4 C12 1.233(14) . ?
O5 Cd1 2.366(8) 1_665 ?
O5 C19 1.186(13) . ?
O6 H6 0.7695 . ?
O6 C19 1.329(15) . ?
O7 H7A 0.8902 . ?
O7 H7B 0.8253 . ?
C9 H9 0.9300 . ?
C9 C10 1.371(14) . ?
C9 C8 1.432(14) . ?
C19 C18 1.419(15) . ?
C1 C2 1.521(12) . ?
C2 C3 1.352(13) . ?
C2 C7 1.403(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(14) . ?
C4 C15 1.492(13) . ?
C4 C5 1.379(13) . ?
C15 C16 1.403(14) . ?
C15 C21 1.383(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.430(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.446(14) . ?
C20 H20 0.9300 . ?
C20 C18 1.386(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(14) . ?
C12 Cd1 2.634(9) 2_456 ?
C12 C11 1.530(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.418(14) . ?
C11 C13 1.396(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(14) . ?
C14 H14 0.9300 . ?
C14 C8 1.400(14) . ?
C8 C6 1.476(14) . ?
C6 C7 1.401(13) . ?
C6 C5 1.404(13) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?

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 O2 127.0(3) . 2 ?
O1 Cd1 O3 147.8(3) . 2_456 ?
O1 Cd1 O4 94.0(3) . 2_456 ?
O1 Cd1 O5 89.8(3) . 1_445 ?
O1 Cd1 O7 85.9(3) . . ?
O1 Cd1 C12 121.2(3) . 2_456 ?
O2 Cd1 O3 84.8(2) 2 2_456 ?
O2 Cd1 O4 137.4(3) 2 2_456 ?
O2 Cd1 O5 79.0(3) 2 1_445 ?
O2 Cd1 O7 87.0(3) 2 . ?
O2 Cd1 C12 111.6(3) 2 2_456 ?
O3 Cd1 O7 91.4(3) 2_456 . ?
O3 Cd1 C12 28.8(3) 2_456 2_456 ?
O4 Cd1 O3 56.6(3) 2_456 2_456 ?
O4 Cd1 O5 92.0(3) 2_456 1_445 ?
O4 Cd1 O7 109.1(3) 2_456 . ?
O4 Cd1 C12 27.9(3) 2_456 2_456 ?
O5 Cd1 O3 103.0(3) 1_445 2_456 ?
O5 Cd1 O7 158.7(3) 1_445 . ?
O5 Cd1 C12 97.6(3) 1_445 2_456 ?
O7 Cd1 C12 102.5(3) . 2_456 ?
C1 O1 Cd1 170.3(7) . . ?
C1 O2 Cd1 108.9(6) . 2 ?
C12 O3 Cd1 87.0(6) . 2_456 ?
C12 O4 Cd1 92.6(6) . 2_456 ?
C19 O5 Cd1 126.9(7) . 1_665 ?
C19 O6 H6 112.4 . . ?
Cd1 O7 H7A 111.7 . . ?
Cd1 O7 H7B 107.0 . . ?
H7A O7 H7B 99.5 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.0(10) . . ?
C8 C9 H9 119.0 . . ?
O5 C19 O6 120.3(10) . . ?
O5 C19 C18 127.3(12) . . ?
O6 C19 C18 112.3(9) . . ?
O1 C1 C2 120.1(8) . . ?
O2 C1 O1 123.4(9) . . ?
O2 C1 C2 116.4(8) . . ?
C3 C2 C1 120.3(8) . . ?
C3 C2 C7 121.4(8) . . ?
C7 C2 C1 118.3(8) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(9) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C15 120.9(8) . . ?
C3 C4 C5 120.5(9) . . ?
C5 C4 C15 118.6(9) . . ?
C16 C15 C4 119.0(8) . . ?
C21 C15 C4 121.8(9) . . ?
C21 C15 C16 119.2(9) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C21 H21 120.5 . . ?
C15 C21 C20 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C21 C20 H20 119.1 . . ?
C18 C20 C21 121.7(10) . . ?
C18 C20 H20 119.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(9) . . ?
C18 C17 H17 119.7 . . ?
O3 C12 Cd1 64.2(5) . 2_456 ?
O3 C12 C11 116.3(9) . . ?
O4 C12 Cd1 59.6(5) . 2_456 ?
O4 C12 O3 123.7(9) . . ?
O4 C12 C11 120.0(9) . . ?
C11 C12 Cd1 178.4(7) . 2_456 ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(9) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 C12 117.3(9) . . ?
C13 C11 C12 122.7(9) . . ?
C13 C11 C10 120.0(9) . . ?
C11 C13 H13 119.3 . . ?
C14 C13 C11 121.5(9) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C8 120.2(9) . . ?
C8 C14 H14 119.9 . . ?
C9 C8 C6 121.2(9) . . ?
C14 C8 C9 118.1(9) . . ?
C14 C8 C6 120.6(9) . . ?
C7 C6 C8 120.3(8) . . ?
C7 C6 C5 119.0(9) . . ?
C5 C6 C8 120.6(9) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 C2 118.5(9) . . ?
C6 C7 H7 120.7 . . ?
C4 C5 C6 120.1(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C20 C18 C19 117.0(10) . . ?
C17 C18 C19 124.5(9) . . ?
C17 C18 C20 118.5(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C1 O1 6.1(12) 2 . . . ?
Cd1 O2 C1 C2 -176.8(6) 2 . . . ?
Cd1 O3 C12 O4 -3.3(11) 2_456 . . . ?
Cd1 O3 C12 C11 178.4(8) 2_456 . . . ?
Cd1 O4 C12 O3 3.4(12) 2_456 . . . ?
Cd1 O4 C12 C11 -178.3(8) 2_456 . . . ?
Cd1 O5 C19 O6 97.7(12) 1_665 . . . ?
Cd1 O5 C19 C18 -77.7(14) 1_665 . . . ?
O1 C1 C2 C3 -177.8(9) . . . . ?
O1 C1 C2 C7 0.8(14) . . . . ?
O2 C1 C2 C3 5.0(14) . . . . ?
O2 C1 C2 C7 -176.4(9) . . . . ?
O3 C12 C11 C10 -177.1(9) . . . . ?
O3 C12 C11 C13 2.0(15) . . . . ?
O4 C12 C11 C10 4.5(14) . . . . ?
O4 C12 C11 C13 -176.4(10) . . . . ?
O5 C19 C18 C20 3.5(18) . . . . ?
O5 C19 C18 C17 -177.6(11) . . . . ?
O6 C19 C18 C20 -172.2(10) . . . . ?
O6 C19 C18 C17 6.7(16) . . . . ?
C9 C10 C11 C12 -178.7(9) . . . . ?
C9 C10 C11 C13 2.2(15) . . . . ?
C9 C8 C6 C7 -30.5(14) . . . . ?
C9 C8 C6 C5 150.3(9) . . . . ?
C1 C2 C3 C4 -178.5(9) . . . . ?
C1 C2 C7 C6 -179.8(8) . . . . ?
C2 C3 C4 C15 177.9(9) . . . . ?
C2 C3 C4 C5 -1.7(15) . . . . ?
C3 C2 C7 C6 -1.3(14) . . . . ?
C3 C4 C15 C16 -31.9(14) . . . . ?
C3 C4 C15 C21 147.7(10) . . . . ?
C3 C4 C5 C6 -1.3(14) . . . . ?
C4 C15 C16 C17 -179.0(9) . . . . ?
C4 C15 C21 C20 176.0(10) . . . . ?
C15 C4 C5 C6 179.1(8) . . . . ?
C15 C16 C17 C18 -0.7(16) . . . . ?
C15 C21 C20 C18 7.2(18) . . . . ?
C16 C15 C21 C20 -4.4(16) . . . . ?
C16 C17 C18 C19 -175.7(10) . . . . ?
C16 C17 C18 C20 3.2(16) . . . . ?
C21 C15 C16 C17 1.4(16) . . . . ?
C21 C20 C18 C19 172.5(11) . . . . ?
C21 C20 C18 C17 -6.5(17) . . . . ?
C12 C11 C13 C14 179.2(10) . . . . ?
C10 C9 C8 C14 -1.3(15) . . . . ?
C10 C9 C8 C6 -177.8(9) . . . . ?
C10 C11 C13 C14 -1.7(16) . . . . ?
C11 C13 C14 C8 -0.3(17) . . . . ?
C13 C14 C8 C9 1.8(15) . . . . ?
C13 C14 C8 C6 178.3(9) . . . . ?
C14 C8 C6 C7 153.1(9) . . . . ?
C14 C8 C6 C5 -26.1(14) . . . . ?
C8 C9 C10 C11 -0.7(15) . . . . ?
C8 C6 C7 C2 179.1(8) . . . . ?
C8 C6 C5 C4 -177.8(9) . . . . ?
C7 C2 C3 C4 3.0(15) . . . . ?
C7 C6 C5 C4 3.0(13) . . . . ?
C5 C4 C15 C16 147.7(10) . . . . ?
C5 C4 C15 C21 -32.7(14) . . . . ?
C5 C6 C7 C2 -1.7(14) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
