# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_c2c_sq
_database_code_depnum_ccdc_archive 'CCDC 2023892'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2020-11-30 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         'C24 H8 Cd3 O16 S4, C11.40 H11 N1.40'
_chemical_formula_sum            'C35.40 H19 Cd3 N1.40 O16 S4'
_chemical_formula_weight         1185.36

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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   10.6427(8)
_cell_length_b                   20.2187(15)
_cell_length_c                   18.7795(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.1800(10)
_cell_angle_gamma                90
_cell_volume                     4034.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12073
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             2309
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.847
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12064
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4574
_reflns_number_gt                3869
_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.
 
 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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+42.0774P] 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         4574
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.82489(3) 0.15409(2) -0.00111(2) 0.01521(11) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.0000 0.0000 0.01606(13) Uani 1 2 d S . P . .
S2 S 0.34315(12) 0.14144(7) 0.01201(8) 0.0209(3) Uani 1 1 d . . . . .
S1 S 0.82589(13) 0.03393(8) 0.25950(7) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.8336(3) 0.04924(19) 0.05240(19) 0.0196(8) Uani 1 1 d . . . . .
O5 O 0.6138(4) 0.1522(2) -0.0111(2) 0.0272(9) Uani 1 1 d . . . . .
O2 O 0.7746(4) 0.1204(2) 0.1336(2) 0.0274(9) Uani 1 1 d . . . . .
C2 C 0.8178(5) 0.0112(3) 0.1711(3) 0.0207(11) Uani 1 1 d . . . . .
C3 C 0.8220(5) -0.0560(3) 0.1628(3) 0.0230(12) Uani 1 1 d . . . . .
H3 H 0.8202 -0.0777 0.1178 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8344(5) -0.0471(3) 0.2857(3) 0.0247(12) Uani 1 1 d . . . . .
O6 O 0.6537(3) 0.2426(2) 0.0546(2) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.8074(5) 0.0644(3) 0.1163(3) 0.0205(11) Uani 1 1 d . . . . .
C12 C 0.0906(5) 0.1528(3) 0.0369(3) 0.0205(11) Uani 1 1 d . . . . .
C10 C 0.2606(5) 0.2297(3) 0.0958(3) 0.0201(11) Uani 1 1 d . . . . .
H10 H 0.2064 0.2549 0.1239 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2212(5) 0.1770(3) 0.0549(3) 0.0190(11) Uani 1 1 d . . . . .
C8 C 0.4465(5) 0.1995(3) 0.0475(3) 0.0188(11) Uani 1 1 d . . . . .
C7 C 0.5802(5) 0.1984(3) 0.0293(3) 0.0209(11) Uani 1 1 d . . . . .
C9 C 0.3901(5) 0.2429(3) 0.0920(3) 0.0218(11) Uani 1 1 d . . . . .
H9 H 0.4332 0.2776 0.1172 0.026 Uiso 1 1 calc R U . . .
O8 O 0.0013(3) 0.1836(2) 0.0639(2) 0.0223(8) Uani 1 1 d . . . . .
O7 O 0.0765(4) 0.1062(2) -0.0067(2) 0.0281(9) Uani 1 1 d . . . . .
C15 C 0.5000 -0.1052(5) 0.2500 0.0299(19) Uani 1 2 d S T P . .
C16 C 0.5000 -0.0322(5) 0.2500 0.036(2) Uani 1 2 d S T P . .
C17 C 0.5024(6) 0.0034(4) 0.1870(4) 0.0455(19) Uani 1 1 d . . . . .
H17 H 0.5036 -0.0179 0.1420 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5029(9) 0.0717(5) 0.1935(7) 0.096(5) Uani 1 1 d . . . . .
H18 H 0.5056 0.0970 0.1510 0.115 Uiso 1 1 calc R U . . .
N1 N 0.5000 -0.2415(4) 0.2500 0.0351(18) Uani 1 2 d S T P . .
C6 C 0.8503(5) -0.0609(3) 0.3642(3) 0.0275(13) Uani 1 1 d . . . . .
C13 C 0.4660(7) -0.2080(4) 0.1908(4) 0.0421(17) Uani 1 1 d . . . . .
H13 H 0.4413 -0.2319 0.1488 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4656(7) -0.1414(4) 0.1887(4) 0.0401(17) Uani 1 1 d . . . . .
H14 H 0.4419 -0.1191 0.1455 0.048 Uiso 1 1 calc R U . . .
O3 O 0.8780(4) -0.0113(2) 0.4018(2) 0.0331(10) Uani 1 1 d . . . . .
O4 O 0.8342(4) -0.1192(2) 0.3849(2) 0.0353(11) Uani 1 1 d . . . . .
C19 C 0.5000 -0.3148(5) 0.2500 0.049(3) Uani 1 2 d S T P . .
H19A H 0.5575 -0.3309 0.2887 0.074 Uiso 0.5 1 calc R U P . .
H19B H 0.5277 -0.3309 0.2042 0.074 Uiso 0.5 1 calc R U P . .
H19C H 0.4148 -0.3309 0.2571 0.074 Uiso 0.5 1 calc R U P . .
C4 C 0.8293(5) -0.0891(3) 0.2292(3) 0.0268(13) Uani 1 1 d . . . . .
H4 H 0.8305 -0.1359 0.2338 0.032 Uiso 1 1 calc R U . . .
N2 N 0.5000 0.1019(10) 0.2500 0.026(4) Uiso 0.4 2 d S . P . .
C20 C 0.5000 0.159(2) 0.2500 0.083(11) Uiso 0.4 2 d S . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.245(4) . ?
Cd1 O4 2.261(4) 6 ?
Cd1 O8 2.262(4) 1_655 ?
Cd1 O6 2.334(4) 7_655 ?
Cd1 O1 2.346(4) . ?
Cd2 O3 2.208(4) 6 ?
Cd2 O3 2.208(4) 2_755 ?
Cd2 O1 2.300(4) . ?
Cd2 O1 2.300(4) 5_755 ?
Cd2 O7 2.303(4) 1_655 ?
Cd2 O7 2.303(4) 5_655 ?
S2 C8 1.718(5) . ?
S2 C11 1.722(5) . ?
S1 C5 1.712(6) . ?
S1 C2 1.719(5) . ?
O1 C1 1.284(7) . ?
O5 C7 1.269(7) . ?
O2 C1 1.235(7) . ?
C2 C3 1.369(8) . ?
C2 C1 1.488(8) . ?
C3 C4 1.414(8) . ?
C5 C4 1.358(9) . ?
C5 C6 1.501(8) . ?
O6 C7 1.262(7) . ?
O6 Cd1 2.334(4) 7_655 ?
C12 O7 1.251(7) . ?
C12 O8 1.265(7) . ?
C12 C11 1.495(7) . ?
C10 C11 1.367(8) . ?
C10 C9 1.409(7) . ?
C8 C9 1.372(8) . ?
C8 C7 1.482(7) . ?
O8 Cd1 2.262(4) 1_455 ?
O7 Cd2 2.303(4) 1_455 ?
C15 C14 1.397(8) 2_655 ?
C15 C14 1.397(8) . ?
C15 C16 1.477(14) . ?
C16 C17 1.385(9) . ?
C16 C17 1.385(9) 2_655 ?
C17 C18 1.387(12) . ?
C18 N2 1.226(15) . ?
N1 C13 1.335(8) . ?
N1 C13 1.335(8) 2_655 ?
N1 C19 1.481(13) . ?
C6 O3 1.252(8) . ?
C6 O4 1.257(8) . ?
C13 C14 1.348(10) . ?
O3 Cd2 2.208(4) 2_755 ?
O4 Cd1 2.261(4) 6_556 ?
N2 C20 1.16(4) . ?
N2 C18 1.226(15) 2_655 ?

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
O5 Cd1 O4 90.67(16) . 6 ?
O5 Cd1 O8 147.87(15) . 1_655 ?
O4 Cd1 O8 120.95(15) 6 1_655 ?
O5 Cd1 O6 95.77(14) . 7_655 ?
O4 Cd1 O6 82.03(17) 6 7_655 ?
O8 Cd1 O6 84.18(14) 1_655 7_655 ?
O5 Cd1 O1 92.05(14) . . ?
O4 Cd1 O1 96.94(15) 6 . ?
O8 Cd1 O1 89.71(13) 1_655 . ?
O6 Cd1 O1 172.12(13) 7_655 . ?
O3 Cd2 O3 180.0(3) 6 2_755 ?
O3 Cd2 O1 83.18(15) 6 . ?
O3 Cd2 O1 96.82(15) 2_755 . ?
O3 Cd2 O1 96.82(15) 6 5_755 ?
O3 Cd2 O1 83.18(15) 2_755 5_755 ?
O1 Cd2 O1 180.0 . 5_755 ?
O3 Cd2 O7 92.93(16) 6 1_655 ?
O3 Cd2 O7 87.07(16) 2_755 1_655 ?
O1 Cd2 O7 84.41(14) . 1_655 ?
O1 Cd2 O7 95.59(14) 5_755 1_655 ?
O3 Cd2 O7 87.07(16) 6 5_655 ?
O3 Cd2 O7 92.93(16) 2_755 5_655 ?
O1 Cd2 O7 95.59(14) . 5_655 ?
O1 Cd2 O7 84.41(14) 5_755 5_655 ?
O7 Cd2 O7 180.0(3) 1_655 5_655 ?
C8 S2 C11 90.9(3) . . ?
C5 S1 C2 91.2(3) . . ?
C1 O1 Cd2 135.6(3) . . ?
C1 O1 Cd1 100.4(3) . . ?
Cd2 O1 Cd1 102.76(14) . . ?
C7 O5 Cd1 104.5(3) . . ?
C3 C2 C1 129.7(5) . . ?
C3 C2 S1 112.1(4) . . ?
C1 C2 S1 118.2(4) . . ?
C2 C3 C4 111.7(5) . . ?
C4 C5 C6 130.5(6) . . ?
C4 C5 S1 112.0(4) . . ?
C6 C5 S1 117.5(5) . . ?
C7 O6 Cd1 123.0(3) . 7_655 ?
O2 C1 O1 122.9(5) . . ?
O2 C1 C2 119.5(5) . . ?
O1 C1 C2 117.6(5) . . ?
O7 C12 O8 124.6(5) . . ?
O7 C12 C11 118.1(5) . . ?
O8 C12 C11 117.2(5) . . ?
C11 C10 C9 112.8(5) . . ?
C10 C11 C12 129.4(5) . . ?
C10 C11 S2 111.9(4) . . ?
C12 C11 S2 118.2(4) . . ?
C9 C8 C7 127.4(5) . . ?
C9 C8 S2 112.4(4) . . ?
C7 C8 S2 120.2(4) . . ?
O6 C7 O5 123.9(5) . . ?
O6 C7 C8 119.1(5) . . ?
O5 C7 C8 117.0(5) . . ?
C8 C9 C10 111.9(5) . . ?
C12 O8 Cd1 105.8(3) . 1_455 ?
C12 O7 Cd2 134.1(4) . 1_455 ?
C14 C15 C14 116.7(9) 2_655 . ?
C14 C15 C16 121.6(4) 2_655 . ?
C14 C15 C16 121.6(4) . . ?
C17 C16 C17 117.5(10) . 2_655 ?
C17 C16 C15 121.2(5) . . ?
C17 C16 C15 121.2(5) 2_655 . ?
C18 C17 C16 116.2(9) . . ?
N2 C18 C17 124.9(13) . . ?
C13 N1 C13 119.0(9) . 2_655 ?
C13 N1 C19 120.5(4) . . ?
C13 N1 C19 120.5(4) 2_655 . ?
O3 C6 O4 127.5(5) . . ?
O3 C6 C5 114.6(6) . . ?
O4 C6 C5 118.0(6) . . ?
N1 C13 C14 122.1(7) . . ?
C13 C14 C15 120.0(7) . . ?
C6 O3 Cd2 131.6(4) . 2_755 ?
C6 O4 Cd1 126.9(4) . 6_556 ?
C5 C4 C3 113.0(6) . . ?
C20 N2 C18 119.9(9) . . ?
C20 N2 C18 119.9(9) . 2_655 ?
C18 N2 C18 120.2(19) . 2_655 ?

_refine_diff_density_max         3.193
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.157



####################################################################### 
# 
# 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_c2c_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2023893'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2020-08-18 deposited with the CCDC.	2020-11-30 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 H8 Cd2 O13, C12 H14 N2'
_chemical_formula_sum            'C30 H22 Cd2 N2 O13'
_chemical_formula_weight         843.29

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.2067(16)
_cell_length_b                   15.4970(18)
_cell_length_c                   16.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.694(2)
_cell_angle_gamma                90
_cell_volume                     3201.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9680
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         27.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6124
_reflns_number_gt                5956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+9.7674P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6124
_refine_ls_number_parameters     433
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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 0.20287(3) 0.33643(2) 0.35237(2) 0.01026(10) Uani 1 1 d . . . . .
Cd2 Cd 0.18485(3) 0.14625(3) 0.50404(2) 0.01246(10) Uani 1 1 d . . . . .
O8 O 0.0483(4) 0.2540(3) 0.5232(3) 0.0160(9) Uani 1 1 d . . . . .
C11 C -0.0510(5) 0.3368(3) 0.4037(4) 0.0098(12) Uani 1 1 d . . . . .
C10 C 0.0375(4) 0.2760(3) 0.4485(4) 0.0093(11) Uani 1 1 d . . . . .
C2 C 0.4669(5) 0.1705(4) 0.4549(4) 0.0107(12) Uani 1 1 d . . . . .
C3 C 0.5113(5) 0.1748(3) 0.5430(4) 0.0113(12) Uani 1 1 d . . . . .
H3 H 0.4795 0.2112 0.5744 0.014 Uiso 1 1 calc R U . . .
N1 N 0.2063(4) 0.6491(3) 0.2358(4) 0.0149(11) Uani 1 1 d . . . . .
O7 O 0.0963(3) 0.2481(3) 0.4074(3) 0.0144(9) Uani 1 1 d . . . . .
C1 C 0.3776(5) 0.2297(4) 0.4122(4) 0.0159(13) Uani 1 1 d . . . . .
C22 C 0.2136(5) 0.7255(3) 0.3886(4) 0.0114(11) Uani 1 1 d . . . . .
C20 C 0.2860(5) 0.6296(4) 0.3067(4) 0.0155(12) Uani 1 1 d . . . . .
H20 H 0.3397 0.5901 0.3038 0.019 Uiso 1 1 calc R U . . .
C25 C 0.2175(5) 0.7672(4) 0.4710(4) 0.0138(12) Uani 1 1 d . . . . .
C23 C 0.1309(5) 0.7436(4) 0.3123(4) 0.0165(13) Uani 1 1 d . . . . .
H23 H 0.0759 0.7829 0.3128 0.020 Uiso 1 1 calc R U . . .
C21 C 0.2911(5) 0.6664(4) 0.3843(4) 0.0160(12) Uani 1 1 d . . . . .
H21 H 0.3475 0.6513 0.4346 0.019 Uiso 1 1 calc R U . . .
C26 C 0.1455(5) 0.8317(4) 0.4732(4) 0.0164(12) Uani 1 1 d . . . . .
H26 H 0.0930 0.8499 0.4218 0.020 Uiso 1 1 calc R U . . .
C29 C 0.2948(5) 0.7438(4) 0.5474(4) 0.0149(12) Uani 1 1 d . . . . .
H29 H 0.3464 0.7010 0.5476 0.018 Uiso 1 1 calc R U . . .
C24 C 0.1292(5) 0.7051(4) 0.2375(4) 0.0150(12) Uani 1 1 d . . . . .
H24 H 0.0731 0.7180 0.1863 0.018 Uiso 1 1 calc R U . . .
C19 C 0.2017(6) 0.6087(4) 0.1536(4) 0.0198(13) Uani 1 1 d . . . . .
H19A H 0.2563 0.5636 0.1638 0.030 Uiso 1 1 calc R U . . .
H19B H 0.2149 0.6526 0.1154 0.030 Uiso 1 1 calc R U . . .
H19C H 0.1309 0.5832 0.1271 0.030 Uiso 1 1 calc R U . . .
O1 O 0.3210(4) 0.2572(3) 0.4565(3) 0.0175(10) Uani 1 1 d . . . . .
O2 O 0.3616(4) 0.2544(3) 0.3366(3) 0.0240(11) Uani 1 1 d . . . . .
C6 C 0.5954(4) 0.0589(3) 0.4521(4) 0.0090(10) Uani 1 1 d . U . . .
O13 O 0.0199(4) 0.0581(3) 0.4562(3) 0.0198(9) Uani 1 1 d D . . . .
H13A H 0.035(6) 0.032(4) 0.416(3) 0.030 Uiso 1 1 d D U . . .
H13B H -0.013(5) 0.018(3) 0.473(4) 0.030 Uiso 1 1 d D U . . .
C8 C 0.6316(5) -0.0092(3) 0.4050(4) 0.0111(11) Uani 1 1 d . . . . .
C13 C -0.1852(4) 0.3742(3) 0.2711(4) 0.0075(10) Uani 1 1 d . . . . .
C12 C -0.0958(5) 0.3257(3) 0.3146(4) 0.0088(11) Uani 1 1 d . . . . .
H12 H -0.0655 0.2861 0.2850 0.011 Uiso 1 1 calc R U . . .
N2 N 0.2241(4) 0.8441(3) 0.6229(3) 0.0143(12) Uani 1 1 d . . . . .
C27 C 0.1503(6) 0.8693(4) 0.5497(4) 0.0190(14) Uani 1 1 d . . . . .
H27 H 0.1010 0.9136 0.5509 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0922(4) 0.3968(3) 0.4460(4) 0.0088(10) Uani 1 1 d . . . . .
H16 H -0.0610 0.4037 0.5061 0.011 Uiso 1 1 calc R U . . .
C28 C 0.2965(5) 0.7828(4) 0.6229(4) 0.0160(12) Uani 1 1 d . . . . .
H28 H 0.3488 0.7664 0.6750 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2273(6) 0.8869(4) 0.7031(5) 0.0216(14) Uani 1 1 d . . . . .
H30A H 0.2936 0.9201 0.7250 0.032 Uiso 1 1 calc R U . . .
H30B H 0.2245 0.8433 0.7454 0.032 Uiso 1 1 calc R U . . .
H30C H 0.1658 0.9257 0.6925 0.032 Uiso 1 1 calc R U . . .
C14 C -0.2276(4) 0.4343(3) 0.3153(4) 0.0075(10) Uani 1 1 d . . . . .
H14 H -0.2900 0.4661 0.2858 0.009 Uiso 1 1 calc R U . . .
C15 C -0.1784(4) 0.4469(3) 0.4021(3) 0.0079(10) Uani 1 1 d . U . . .
C17 C -0.2205(5) 0.5168(4) 0.4449(4) 0.0109(12) Uani 1 1 d . . . . .
C18 C -0.2387(5) 0.3613(4) 0.1754(4) 0.0101(11) Uani 1 1 d . . . . .
O11 O -0.3184(3) 0.4073(3) 0.1383(3) 0.0115(8) Uani 1 1 d . . . . .
O9 O -0.1915(4) 0.5199(3) 0.5251(3) 0.0156(9) Uani 1 1 d . . . . .
O6 O 0.5837(4) -0.0225(3) 0.3270(3) 0.0191(10) Uani 1 1 d . . . . .
O12 O -0.2005(3) 0.3069(3) 0.1371(3) 0.0130(8) Uani 1 1 d . . . . .
O10 O -0.2848(3) 0.5699(3) 0.3974(3) 0.0154(9) Uani 1 1 d . . . . .
O5 O 0.7109(4) -0.0570(3) 0.4461(3) 0.0165(9) Uani 1 1 d . . . . .
C4 C 0.6018(5) 0.1268(3) 0.5864(4) 0.0093(11) Uani 1 1 d . . . . .
C5 C 0.6434(4) 0.0696(3) 0.5402(4) 0.0107(11) Uani 1 1 d . . . . .
H5 H 0.7056 0.0372 0.5691 0.013 Uiso 1 1 calc R U . . .
C7 C 0.5075(4) 0.1113(3) 0.4096(4) 0.0092(10) Uani 1 1 d . U . . .
H7 H 0.4755 0.1064 0.3494 0.011 Uiso 1 1 calc R U . . .
C9 C 0.6524(5) 0.1374(4) 0.6815(4) 0.0108(11) Uani 1 1 d . . . . .
O3 O 0.6124(3) 0.1962(3) 0.7173(3) 0.0130(9) Uani 1 1 d . . . . .
O4 O 0.7278(3) 0.0901(3) 0.7219(3) 0.0130(9) 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 O3 2.225(4) 4_454 ?
Cd1 O5 2.243(4) 3_455 ?
Cd1 O1 2.275(4) . ?
Cd1 O7 2.345(4) . ?
Cd1 O2 2.536(5) . ?
Cd1 O4 2.549(4) 4_454 ?
Cd1 O6 2.648(4) 3_455 ?
Cd1 C9 2.714(6) 4_454 ?
Cd1 C1 2.752(6) . ?
Cd2 O10 2.262(4) 3_545 ?
Cd2 O7 2.282(4) . ?
Cd2 O12 2.349(4) 4 ?
Cd2 O11 2.380(4) 4 ?
Cd2 O13 2.477(4) . ?
Cd2 O9 2.501(4) 3_545 ?
Cd2 O8 2.550(4) . ?
Cd2 C18 2.685(6) 4 ?
Cd2 C17 2.706(6) 3_545 ?
Cd2 C10 2.744(5) . ?
O8 C10 1.243(7) . ?
C11 C16 1.376(8) . ?
C11 C12 1.410(9) . ?
C11 C10 1.498(8) . ?
C10 O7 1.261(7) . ?
C2 C3 1.385(9) . ?
C2 C7 1.394(8) . ?
C2 C1 1.483(8) . ?
C3 C4 1.396(8) . ?
N1 C20 1.334(8) . ?
N1 C24 1.345(8) . ?
N1 C19 1.478(8) . ?
C1 O2 1.258(8) . ?
C1 O1 1.275(8) . ?
C22 C21 1.394(8) . ?
C22 C23 1.405(8) . ?
C22 C25 1.491(8) . ?
C20 C21 1.385(9) . ?
C25 C26 1.388(9) . ?
C25 C29 1.393(8) . ?
C23 C24 1.366(9) . ?
C26 C27 1.374(9) . ?
C29 C28 1.378(9) . ?
C6 C5 1.398(8) . ?
C6 C7 1.407(8) . ?
C6 C8 1.479(8) . ?
C8 O6 1.257(8) . ?
C8 O5 1.284(7) . ?
C13 C12 1.389(8) . ?
C13 C14 1.407(7) . ?
C13 C18 1.524(8) . ?
N2 C27 1.345(9) . ?
N2 C28 1.348(8) . ?
N2 C30 1.470(9) . ?
C16 C15 1.376(7) . ?
C14 C15 1.384(8) . ?
C15 C17 1.495(8) . ?
C17 O9 1.257(8) . ?
C17 O10 1.260(7) . ?
C17 Cd2 2.706(6) 3_455 ?
C18 O12 1.253(8) . ?
C18 O11 1.256(7) . ?
C18 Cd2 2.685(6) 4_454 ?
O11 Cd2 2.380(4) 4_454 ?
O9 Cd2 2.501(4) 3_455 ?
O6 Cd1 2.648(4) 3_545 ?
O12 Cd2 2.349(4) 4_454 ?
O10 Cd2 2.262(4) 3_455 ?
O5 Cd1 2.243(4) 3_545 ?
C4 C5 1.392(8) . ?
C4 C9 1.506(8) . ?
C9 O4 1.244(7) . ?
C9 O3 1.288(8) . ?
C9 Cd1 2.714(6) 4 ?
O3 Cd1 2.225(4) 4 ?
O4 Cd1 2.549(4) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O5 138.64(15) 4_454 3_455 ?
O3 Cd1 O1 130.77(16) 4_454 . ?
O5 Cd1 O1 90.37(16) 3_455 . ?
O3 Cd1 O7 93.41(16) 4_454 . ?
O5 Cd1 O7 93.70(16) 3_455 . ?
O1 Cd1 O7 75.13(16) . . ?
O3 Cd1 O2 88.79(16) 4_454 . ?
O5 Cd1 O2 125.62(16) 3_455 . ?
O1 Cd1 O2 54.43(16) . . ?
O7 Cd1 O2 111.45(15) . . ?
O3 Cd1 O4 55.07(14) 4_454 4_454 ?
O5 Cd1 O4 105.29(15) 3_455 4_454 ?
O1 Cd1 O4 129.56(15) . 4_454 ?
O7 Cd1 O4 147.55(14) . 4_454 ?
O2 Cd1 O4 78.59(15) . 4_454 ?
O3 Cd1 O6 85.87(15) 4_454 3_455 ?
O5 Cd1 O6 52.78(14) 3_455 3_455 ?
O1 Cd1 O6 142.54(15) . 3_455 ?
O7 Cd1 O6 98.26(15) . 3_455 ?
O2 Cd1 O6 150.08(16) . 3_455 ?
O4 Cd1 O6 74.24(14) 4_454 3_455 ?
O3 Cd1 C9 28.07(17) 4_454 4_454 ?
O5 Cd1 C9 123.28(16) 3_455 4_454 ?
O1 Cd1 C9 138.32(17) . 4_454 ?
O7 Cd1 C9 120.80(17) . 4_454 ?
O2 Cd1 C9 84.46(17) . 4_454 ?
O4 Cd1 C9 27.10(16) 4_454 4_454 ?
O6 Cd1 C9 77.09(16) 3_455 4_454 ?
O3 Cd1 C1 110.03(18) 4_454 . ?
O5 Cd1 C1 110.25(18) 3_455 . ?
O1 Cd1 C1 27.35(19) . . ?
O7 Cd1 C1 92.76(17) . . ?
O2 Cd1 C1 27.13(19) . . ?
O4 Cd1 C1 104.57(17) 4_454 . ?
O6 Cd1 C1 160.13(17) 3_455 . ?
C9 Cd1 C1 111.19(19) 4_454 . ?
O10 Cd2 O7 89.76(15) 3_545 . ?
O10 Cd2 O12 131.95(15) 3_545 4 ?
O7 Cd2 O12 118.23(15) . 4 ?
O10 Cd2 O11 127.12(15) 3_545 4 ?
O7 Cd2 O11 137.25(15) . 4 ?
O12 Cd2 O11 55.59(14) 4 4 ?
O10 Cd2 O13 79.63(15) 3_545 . ?
O7 Cd2 O13 87.54(15) . . ?
O12 Cd2 O13 134.94(15) 4 . ?
O11 Cd2 O13 80.12(15) 4 . ?
O10 Cd2 O9 55.13(14) 3_545 3_545 ?
O7 Cd2 O9 143.49(15) . 3_545 ?
O12 Cd2 O9 85.14(14) 4 3_545 ?
O11 Cd2 O9 78.65(14) 4 3_545 ?
O13 Cd2 O9 94.64(15) . 3_545 ?
O10 Cd2 O8 138.39(15) 3_545 . ?
O7 Cd2 O8 53.84(15) . . ?
O12 Cd2 O8 87.20(14) 4 . ?
O11 Cd2 O8 83.59(14) 4 . ?
O13 Cd2 O8 79.41(15) . . ?
O9 Cd2 O8 162.02(14) 3_545 . ?
O10 Cd2 C18 134.22(16) 3_545 4 ?
O7 Cd2 C18 134.64(17) . 4 ?
O12 Cd2 C18 27.80(17) 4 4 ?
O11 Cd2 C18 27.89(17) 4 4 ?
O13 Cd2 C18 107.90(18) . 4 ?
O9 Cd2 C18 79.11(16) 3_545 4 ?
O8 Cd2 C18 86.55(16) . 4 ?
O10 Cd2 C17 27.56(17) 3_545 3_545 ?
O7 Cd2 C17 116.89(17) . 3_545 ?
O12 Cd2 C17 109.45(17) 4 3_545 ?
O11 Cd2 C17 103.07(16) 4 3_545 ?
O13 Cd2 C17 86.38(16) . 3_545 ?
O9 Cd2 C17 27.58(17) 3_545 3_545 ?
O8 Cd2 C17 163.08(16) . 3_545 ?
C18 Cd2 C17 106.69(19) 4 3_545 ?
O10 Cd2 C10 113.98(16) 3_545 . ?
O7 Cd2 C10 27.11(17) . . ?
O12 Cd2 C10 105.19(15) 4 . ?
O11 Cd2 C10 110.15(16) 4 . ?
O13 Cd2 C10 80.82(15) . . ?
O9 Cd2 C10 169.00(16) 3_545 . ?
O8 Cd2 C10 26.85(16) . . ?
C18 Cd2 C10 111.79(18) 4 . ?
C17 Cd2 C10 141.50(18) 3_545 . ?
C10 O8 Cd2 85.3(3) . . ?
C16 C11 C12 120.7(5) . . ?
C16 C11 C10 123.2(6) . . ?
C12 C11 C10 115.9(5) . . ?
O8 C10 O7 123.0(5) . . ?
O8 C10 C11 119.0(5) . . ?
O7 C10 C11 117.9(5) . . ?
O8 C10 Cd2 67.9(3) . . ?
O7 C10 Cd2 55.6(3) . . ?
C11 C10 Cd2 169.5(4) . . ?
C3 C2 C7 119.3(5) . . ?
C3 C2 C1 118.2(6) . . ?
C7 C2 C1 122.4(6) . . ?
C2 C3 C4 121.2(5) . . ?
C20 N1 C24 121.2(6) . . ?
C20 N1 C19 119.9(5) . . ?
C24 N1 C19 118.9(6) . . ?
C10 O7 Cd2 97.3(4) . . ?
C10 O7 Cd1 123.9(3) . . ?
Cd2 O7 Cd1 115.96(18) . . ?
O2 C1 O1 121.7(6) . . ?
O2 C1 C2 120.9(6) . . ?
O1 C1 C2 117.3(6) . . ?
O2 C1 Cd1 66.8(3) . . ?
O1 C1 Cd1 55.0(3) . . ?
C2 C1 Cd1 172.2(5) . . ?
C21 C22 C23 117.3(6) . . ?
C21 C22 C25 121.3(5) . . ?
C23 C22 C25 121.4(5) . . ?
N1 C20 C21 120.7(6) . . ?
C26 C25 C29 118.2(6) . . ?
C26 C25 C22 120.8(5) . . ?
C29 C25 C22 121.0(6) . . ?
C24 C23 C22 120.5(6) . . ?
C20 C21 C22 120.0(6) . . ?
C27 C26 C25 120.0(6) . . ?
C28 C29 C25 120.0(6) . . ?
N1 C24 C23 120.5(6) . . ?
C1 O1 Cd1 97.6(4) . . ?
C1 O2 Cd1 86.0(4) . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 C8 121.1(5) . . ?
C7 C6 C8 120.2(5) . . ?
O6 C8 O5 120.3(5) . . ?
O6 C8 C6 121.0(5) . . ?
O5 C8 C6 118.7(5) . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 C18 120.0(5) . . ?
C14 C13 C18 119.7(5) . . ?
C13 C12 C11 118.4(5) . . ?
C27 N2 C28 120.9(6) . . ?
C27 N2 C30 118.8(5) . . ?
C28 N2 C30 120.2(5) . . ?
N2 C27 C26 120.6(6) . . ?
C11 C16 C15 120.6(5) . . ?
N2 C28 C29 120.2(6) . . ?
C15 C14 C13 119.8(5) . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 C17 121.9(5) . . ?
C14 C15 C17 118.0(5) . . ?
O9 C17 O10 123.3(5) . . ?
O9 C17 C15 119.5(5) . . ?
O10 C17 C15 117.2(5) . . ?
O9 C17 Cd2 67.1(3) . 3_455 ?
O10 C17 Cd2 56.2(3) . 3_455 ?
C15 C17 Cd2 173.1(4) . 3_455 ?
O12 C18 O11 123.1(6) . . ?
O12 C18 C13 118.9(5) . . ?
O11 C18 C13 118.0(5) . . ?
O12 C18 Cd2 61.0(3) . 4_454 ?
O11 C18 Cd2 62.4(3) . 4_454 ?
C13 C18 Cd2 172.6(4) . 4_454 ?
C18 O11 Cd2 89.7(4) . 4_454 ?
C17 O9 Cd2 85.3(3) . 3_455 ?
C8 O6 Cd1 83.9(3) . 3_545 ?
C18 O12 Cd2 91.2(4) . 4_454 ?
C17 O10 Cd2 96.3(4) . 3_455 ?
C8 O5 Cd1 102.1(4) . 3_545 ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C9 121.3(5) . . ?
C3 C4 C9 119.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
C2 C7 C6 120.6(5) . . ?
O4 C9 O3 123.1(6) . . ?
O4 C9 C4 120.5(5) . . ?
O3 C9 C4 116.5(5) . . ?
O4 C9 Cd1 69.0(3) . 4 ?
O3 C9 Cd1 54.3(3) . 4 ?
C4 C9 Cd1 168.4(4) . 4 ?
C9 O3 Cd1 97.6(4) . 4 ?
C9 O4 Cd1 83.9(4) . 4 ?

_refine_diff_density_max         1.299
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.100



