# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1527976'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 Cd N2 O8'
_chemical_formula_sum            'C21 H16 Cd N2 O8'
_chemical_formula_weight         536.77

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      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                   8.322(5)
_cell_length_b                   10.111(5)
_cell_length_c                   14.048(5)
_cell_angle_alpha                99.667(5)
_cell_angle_beta                 102.545(5)
_cell_angle_gamma                113.317(5)
_cell_volume                     1016.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    101
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      25.49

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9809
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.240
_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             3778
_reflns_number_gt                3029
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.1221P)²+4.7797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3778
_refine_ls_number_parameters     261
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.2000
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C16 C 0.5119(14) 0.3378(19) 0.0966(7) 0.169(6) Uani 1 1 d G U . . .
C17 C 0.5149(14) 0.3526(19) 0.0004(9) 0.169(6) Uani 1 1 d G U . . .
H17 H 0.619110 0.424857 -0.007520 0.203 Uiso 1 1 calc R U . . .
C18 C 0.3622(18) 0.260(2) -0.0841(7) 0.219(11) Uani 1 1 d G U . . .
H18 H 0.364265 0.269492 -0.148538 0.263 Uiso 1 1 calc R U . . .
C19 C 0.2065(16) 0.1516(19) -0.0724(7) 0.219(11) Uani 1 1 d G U . . .
H19 H 0.104362 0.089308 -0.128887 0.263 Uiso 1 1 calc R U . . .
C20 C 0.2035(14) 0.1367(15) 0.0239(9) 0.122(6) Uani 1 1 d G U . . .
H20 H 0.099302 0.064489 0.031782 0.147 Uiso 1 1 calc R U . . .
C21 C 0.3562(16) 0.2298(18) 0.1084(7) 0.169(6) Uani 1 1 d G U . . .
CD1 Cd 1.35513(7) 1.11466(6) 0.54087(4) 0.0294(2) Uani 1 1 d . U . . .
O1 O 1.1594(8) 0.8722(6) 0.4691(5) 0.0420(15) Uani 1 1 d . U . . .
O2 O 1.4182(8) 0.8624(6) 0.5383(4) 0.0343(12) Uani 1 1 d . U . . .
O3 O 1.3385(9) 0.3419(7) 0.5450(5) 0.0474(16) Uani 1 1 d . U . . .
O4 O 1.1743(9) 0.1629(6) 0.4039(5) 0.0428(14) Uani 1 1 d . U . . .
O5 O 0.7670(11) 0.3590(9) 0.2192(6) 0.067(2) Uani 1 1 d . U . . .
O6 O 0.436(2) 0.3265(19) 0.2878(10) 0.171(7) Uani 1 1 d . U . . .
O7 O 0.198(2) 0.1196(16) 0.2161(10) 0.141(5) Uani 1 1 d . U . . .
H7 H 0.199971 0.130749 0.275557 0.211 Uiso 1 1 calc R U . . .
O8 O 1.1443(8) 1.0997(7) 0.6362(5) 0.0444(15) Uani 1 1 d . U . . .
H8A H 1.204841 1.145100 0.699303 0.067 Uiso 1 1 d R U . . .
H8B H 1.074718 1.007436 0.629947 0.067 Uiso 1 1 d R U . . .
N1 N 1.5784(9) 1.2259(8) 0.6952(5) 0.0346(15) Uani 1 1 d . U . . .
C1 C 1.6304(12) 1.3690(10) 0.7399(6) 0.0398(19) Uani 1 1 d . U . . .
H1 H 1.572402 1.418481 0.707348 0.048 Uiso 1 1 calc R U . . .
C2 C 1.7660(14) 1.4479(11) 0.8321(7) 0.049(2) Uani 1 1 d . U . . .
H2 H 1.801172 1.548908 0.860970 0.059 Uiso 1 1 calc R U . . .
C3 C 1.8479(13) 1.3718(11) 0.8803(7) 0.048(2) Uani 1 1 d . U . . .
N2 N 1.9876(13) 1.4408(10) 0.9778(7) 0.063(2) Uani 1 1 d . U . . .
C5 C 1.8000(15) 1.2244(12) 0.8345(7) 0.059(3) Uani 1 1 d . U . . .
H5 H 1.857157 1.172834 0.865022 0.071 Uiso 1 1 calc R U . . .
C6 C 1.6647(14) 1.1564(11) 0.7420(7) 0.050(2) Uani 1 1 d . U . . .
H6 H 1.631130 1.056805 0.710062 0.060 Uiso 1 1 calc R U . . .
C7 C 1.2514(11) 0.7998(8) 0.4856(6) 0.0298(16) Uani 1 1 d . U . . .
C8 C 1.1571(10) 0.6345(8) 0.4363(6) 0.0255(15) Uani 1 1 d . U . . .
C9 C 1.2314(10) 0.5438(8) 0.4713(6) 0.0255(15) Uani 1 1 d . U . . .
H9 H 1.335701 0.584640 0.528114 0.031 Uiso 1 1 calc R U . . .
C10 C 1.1483(10) 0.3917(8) 0.4206(6) 0.0281(15) Uani 1 1 d . U . . .
C11 C 0.9928(11) 0.3308(9) 0.3358(6) 0.0341(17) Uani 1 1 d . U . . .
H11 H 0.938502 0.229215 0.301282 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9189(12) 0.4224(9) 0.3029(6) 0.0352(18) Uani 1 1 d . U . . .
C13 C 1.0006(11) 0.5745(9) 0.3534(6) 0.0321(17) Uani 1 1 d . U . . .
H13 H 0.950087 0.635502 0.331404 0.039 Uiso 1 1 calc R U . . .
C14 C 1.2260(11) 0.2932(9) 0.4587(7) 0.0334(17) Uani 1 1 d . U . . .
C15 C 0.678(3) 0.444(2) 0.1863(13) 0.121(6) Uani 1 1 d . U . . .
H15A H 0.760003 0.526034 0.166590 0.145 Uiso 1 1 calc R U . . .
H15B H 0.641247 0.485314 0.240291 0.145 Uiso 1 1 calc R U . . .
C22 C 0.332(2) 0.2243(17) 0.2104(12) 0.090(4) Uani 1 1 d . 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
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 C15 1.506(19) . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.495(18) . ?
CD1 O1 2.230(5) . ?
CD1 N1 2.279(7) . ?
CD1 O2 2.346(6) 2_876 ?
CD1 O3 2.348(6) 1_565 ?
CD1 O8 2.403(6) . ?
CD1 O4 2.417(6) 1_565 ?
CD1 C14 2.729(8) 1_565 ?
O1 C7 1.265(10) . ?
O2 C7 1.255(10) . ?
O2 CD1 2.346(6) 2_876 ?
O3 C14 1.237(11) . ?
O3 CD1 2.348(6) 1_545 ?
O4 C14 1.258(10) . ?
O4 CD1 2.417(6) 1_545 ?
O5 C12 1.361(10) . ?
O5 C15 1.408(17) . ?
O6 C22 1.226(18) . ?
O7 C22 1.228(18) . ?
O7 H7 0.8200 . ?
O8 H8A 0.8581 . ?
O8 H8B 0.8580 . ?
N1 C1 1.325(11) . ?
N1 C6 1.338(12) . ?
C1 C2 1.376(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(14) . ?
C2 H2 0.9300 . ?
C3 C5 1.375(14) . ?
C3 N2 1.436(12) . ?
N2 N2 1.167(17) 2_987 ?
C5 C6 1.372(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.492(10) . ?
C8 C13 1.378(11) . ?
C8 C9 1.391(10) . ?
C9 C10 1.388(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(11) . ?
C10 C14 1.495(11) . ?
C11 C12 1.385(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(11) . ?
C13 H13 0.9300 . ?
C14 CD1 2.729(8) 1_545 ?
C15 H15A 0.9700 . ?
C15 H15B 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
C17 C16 C21 120.0 . . ?
C17 C16 C15 118.2(11) . . ?
C21 C16 C15 121.8(11) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C22 116.8(9) . . ?
C16 C21 C22 122.4(10) . . ?
O1 CD1 N1 128.8(2) . . ?
O1 CD1 O2 100.3(2) . 2_876 ?
N1 CD1 O2 89.7(2) . 2_876 ?
O1 CD1 O3 135.2(2) . 1_565 ?
N1 CD1 O3 89.8(2) . 1_565 ?
O2 CD1 O3 101.8(2) 2_876 1_565 ?
O1 CD1 O8 82.6(2) . . ?
N1 CD1 O8 85.2(2) . . ?
O2 CD1 O8 174.9(2) 2_876 . ?
O3 CD1 O8 78.7(2) 1_565 . ?
O1 CD1 O4 86.5(2) . 1_565 ?
N1 CD1 O4 143.7(2) . 1_565 ?
O2 CD1 O4 92.2(2) 2_876 1_565 ?
O3 CD1 O4 54.3(2) 1_565 1_565 ?
O8 CD1 O4 92.1(2) . 1_565 ?
O1 CD1 C14 111.2(2) . 1_565 ?
N1 CD1 C14 116.6(3) . 1_565 ?
O2 CD1 C14 98.8(2) 2_876 1_565 ?
O3 CD1 C14 26.9(2) 1_565 1_565 ?
O8 CD1 C14 83.9(2) . 1_565 ?
O4 CD1 C14 27.4(2) 1_565 1_565 ?
C7 O1 CD1 106.6(5) . . ?
C7 O2 CD1 119.8(5) . 2_876 ?
C14 O3 CD1 94.0(5) . 1_545 ?
C14 O4 CD1 90.2(5) . 1_545 ?
C12 O5 C15 120.5(10) . . ?
C22 O7 H7 109.5 . . ?
CD1 O8 H8A 109.6 . . ?
CD1 O8 H8B 109.8 . . ?
H8A O8 H8B 109.0 . . ?
C1 N1 C6 117.9(7) . . ?
C1 N1 CD1 118.3(6) . . ?
C6 N1 CD1 123.8(6) . . ?
N1 C1 C2 123.2(9) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C5 C3 C2 120.4(9) . . ?
C5 C3 N2 116.8(9) . . ?
C2 C3 N2 122.8(9) . . ?
N2 N2 C3 116.7(11) 2_987 . ?
C6 C5 C3 117.4(9) . . ?
C6 C5 H5 121.3 . . ?
C3 C5 H5 121.3 . . ?
N1 C6 C5 123.5(9) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
O2 C7 O1 122.6(7) . . ?
O2 C7 C8 119.7(7) . . ?
O1 C7 C8 117.6(7) . . ?
C13 C8 C9 120.8(7) . . ?
C13 C8 C7 119.1(7) . . ?
C9 C8 C7 120.0(7) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 C14 120.1(7) . . ?
C9 C10 C14 119.5(7) . . ?
C12 C11 C10 119.6(7) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O5 C12 C11 117.9(8) . . ?
O5 C12 C13 121.6(8) . . ?
C11 C12 C13 120.5(7) . . ?
C8 C13 C12 119.5(7) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O3 C14 O4 121.4(7) . . ?
O3 C14 C10 118.6(7) . . ?
O4 C14 C10 119.9(8) . . ?
O3 C14 CD1 59.2(4) . 1_545 ?
O4 C14 CD1 62.3(4) . 1_545 ?
C10 C14 CD1 175.3(6) . 1_545 ?
O5 C15 C16 106.3(15) . . ?
O5 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O5 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O6 C22 O7 118.7(17) . . ?
O6 C22 C21 122.0(15) . . ?
O7 C22 C21 119.1(14) . . ?

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
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -178.2(16) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C20 C21 C22 170.5(16) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 178.2(17) . . . . ?
C17 C16 C21 C22 -169.9(17) . . . . ?
C15 C16 C21 C22 8.3(17) . . . . ?
C6 N1 C1 C2 -1.0(14) . . . . ?
CD1 N1 C1 C2 -178.8(7) . . . . ?
N1 C1 C2 C3 -1.3(15) . . . . ?
C1 C2 C3 C5 2.9(16) . . . . ?
C1 C2 C3 N2 -178.4(10) . . . . ?
C5 C3 N2 N2 -171.0(15) . . . 2_987 ?
C2 C3 N2 N2 10(2) . . . 2_987 ?
C2 C3 C5 C6 -2.3(17) . . . . ?
N2 C3 C5 C6 179.0(10) . . . . ?
C1 N1 C6 C5 1.7(15) . . . . ?
CD1 N1 C6 C5 179.4(9) . . . . ?
C3 C5 C6 N1 -0.1(18) . . . . ?
CD1 O2 C7 O1 -107.2(8) 2_876 . . . ?
CD1 O2 C7 C8 70.2(8) 2_876 . . . ?
CD1 O1 C7 O2 3.6(9) . . . . ?
CD1 O1 C7 C8 -173.9(5) . . . . ?
O2 C7 C8 C13 -158.0(8) . . . . ?
O1 C7 C8 C13 19.5(11) . . . . ?
O2 C7 C8 C9 19.2(11) . . . . ?
O1 C7 C8 C9 -163.2(7) . . . . ?
C13 C8 C9 C10 1.2(11) . . . . ?
C7 C8 C9 C10 -176.0(7) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C8 C9 C10 C14 -179.2(7) . . . . ?
C9 C10 C11 C12 -1.1(12) . . . . ?
C14 C10 C11 C12 178.1(8) . . . . ?
C15 O5 C12 C11 175.6(13) . . . . ?
C15 O5 C12 C13 -5.6(17) . . . . ?
C10 C11 C12 O5 179.6(8) . . . . ?
C10 C11 C12 C13 0.8(13) . . . . ?
C9 C8 C13 C12 -1.5(12) . . . . ?
C7 C8 C13 C12 175.8(7) . . . . ?
O5 C12 C13 C8 -178.3(8) . . . . ?
C11 C12 C13 C8 0.4(13) . . . . ?
CD1 O3 C14 O4 -3.7(9) 1_545 . . . ?
CD1 O3 C14 C10 175.2(6) 1_545 . . . ?
CD1 O4 C14 O3 3.6(8) 1_545 . . . ?
CD1 O4 C14 C10 -175.3(7) 1_545 . . . ?
C11 C10 C14 O3 -165.0(8) . . . . ?
C9 C10 C14 O3 14.2(12) . . . . ?
C11 C10 C14 O4 13.9(12) . . . . ?
C9 C10 C14 O4 -166.9(7) . . . . ?
C12 O5 C15 C16 -176.9(10) . . . . ?
C17 C16 C15 O5 -107.7(15) . . . . ?
C21 C16 C15 O5 74.1(17) . . . . ?
C20 C21 C22 O6 -159.6(17) . . . . ?
C16 C21 C22 O6 11(2) . . . . ?
C20 C21 C22 O7 15(2) . . . . ?
C16 C21 C22 O7 -174.7(15) . . . . ?

_refine_diff_density_max         1.791
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1527975'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H17 Cd N O8), O'
_chemical_formula_sum            'C44 H34 Cd2 N2 O17'
_chemical_formula_weight         1087.55

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

_space_group_crystal_system      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                   8.363(9)
_cell_length_b                   10.188(11)
_cell_length_c                   14.322(15)
_cell_angle_alpha                98.845(15)
_cell_angle_beta                 100.165(14)
_cell_angle_gamma                112.564(12)
_cell_volume                     1076(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    247
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5434
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_full        25.111
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3831
_reflns_number_gt                3075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.0580P)²+3.7295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3831
_refine_ls_number_parameters     299
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.136
_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 0.18826(6) -0.07915(5) 0.54179(3) 0.02807(18) Uani 1 1 d . U . . .
O1 O 0.1187(6) 0.1650(5) 0.5357(3) 0.0319(10) Uani 1 1 d . U . . .
O3 O 0.2136(7) 0.6989(5) 0.5476(3) 0.0385(11) Uani 1 1 d . U . . .
O4 O 0.2329(6) 0.7685(4) 0.4094(3) 0.0309(10) Uani 1 1 d . U . . .
O5 O 0.4513(7) 0.4347(5) 0.2299(3) 0.0420(12) Uani 1 1 d . U . . .
O2 O 0.3075(6) 0.1038(5) 0.4688(4) 0.0395(12) Uani 1 1 d . U . . .
O8 O 0.4941(6) 0.0060(5) 0.6334(4) 0.0421(12) Uani 1 1 d . U . . .
H8A H 0.502897 0.031124 0.694862 0.063 Uiso 1 1 d R U . . .
H8B H 0.560985 0.080679 0.615799 0.063 Uiso 1 1 d R U . . .
N1 N 0.1261(7) -0.0632(6) 0.6924(4) 0.0292(12) Uani 1 1 d . U . . .
O7 O 1.0244(7) 0.6632(6) 0.2296(4) 0.0566(15) Uani 1 1 d . U . . .
H7 H 1.083901 0.699706 0.286540 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2731(8) 0.5491(6) 0.4256(4) 0.0241(12) Uani 1 1 d . U . . .
O6 O 0.8550(10) 0.5029(8) 0.2982(4) 0.084(2) Uani 1 1 d . U . . .
C9 C 0.2372(8) 0.4345(6) 0.4723(5) 0.0256(13) Uani 1 1 d . U . . .
H9 H 0.189627 0.437016 0.526165 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3817(8) 0.4277(7) 0.3101(5) 0.0282(13) Uani 1 1 d . U . . .
C12 C 0.2381(8) 0.6786(6) 0.4642(5) 0.0259(13) Uani 1 1 d . U . . .
C5 C 0.0456(10) 0.0506(8) 0.8240(5) 0.0379(16) Uani 1 1 d . U . . .
H5 H 0.016527 0.125461 0.849853 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3463(8) 0.3124(7) 0.3564(5) 0.0262(13) Uani 1 1 d . U . . .
H8 H 0.370871 0.233498 0.333643 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2735(7) 0.3159(6) 0.4373(4) 0.0221(12) Uani 1 1 d . U . . .
C6 C 0.2302(8) 0.1886(6) 0.4839(4) 0.0242(12) Uani 1 1 d . U . . .
C13 C 0.3440(9) 0.5454(7) 0.3446(5) 0.0296(14) Uani 1 1 d . U . . .
H13 H 0.366315 0.621840 0.313516 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0505(9) -0.0536(7) 0.8757(5) 0.0344(15) Uani 1 1 d . U . . .
C4 C 0.1275(9) -0.1641(8) 0.7402(5) 0.0351(15) Uani 1 1 d . U . . .
H4 H 0.153517 -0.239173 0.711343 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4985(10) 0.3193(8) 0.1924(5) 0.0384(16) Uani 1 1 d . U . . .
H15A H 0.392459 0.227050 0.168227 0.046 Uiso 1 1 calc R U . . .
H15B H 0.582187 0.308554 0.243528 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7568(9) 0.4718(8) 0.1258(5) 0.0347(14) Uani 1 1 d . U . . .
C3 C 0.0922(10) -0.1637(8) 0.8312(5) 0.0397(17) Uani 1 1 d . U . . .
H3 H 0.096205 -0.236383 0.862408 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8753(9) 0.5470(8) 0.2258(5) 0.0381(15) Uani 1 1 d . U . . .
C1 C 0.0180(10) -0.0503(8) 0.9741(5) 0.0413(17) Uani 1 1 d . U . . .
H1 H 0.023076 -0.125369 1.002347 0.050 Uiso 1 1 calc R U . . .
C4A C 0.0843(10) 0.0419(7) 0.7342(5) 0.0349(15) Uani 1 1 d . U . . .
H4A H 0.081125 0.112687 0.700851 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5826(9) 0.3602(8) 0.1110(5) 0.0400(16) Uani 1 1 d . U . . .
C18A C 0.8203(11) 0.5101(10) 0.0463(6) 0.0490(19) Uani 1 1 d . U . . .
H18A H 0.934935 0.583680 0.057220 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4803(11) 0.2938(11) 0.0133(6) 0.063(3) Uani 1 1 d . U . . .
H17 H 0.363985 0.222259 0.001137 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7165(13) 0.4408(13) -0.0502(6) 0.070(3) Uani 1 1 d . U . . .
H19 H 0.761137 0.468155 -0.102629 0.085 Uiso 1 1 calc R U . . .
C18 C 0.5480(13) 0.3321(14) -0.0656(7) 0.083(4) Uani 1 1 d . U . . .
H18 H 0.478378 0.283637 -0.129150 0.099 Uiso 1 1 calc R U . . .
O1W O 0.396(6) 0.962(5) 0.154(3) 0.29(2) Uani 0.5 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CD1 O2 2.259(5) . ?
CD1 N1 2.303(6) . ?
CD1 O1 2.358(5) 2_556 ?
CD1 O3 2.363(5) 1_545 ?
CD1 O8 2.404(5) . ?
CD1 O4 2.435(5) 1_545 ?
CD1 C12 2.759(6) 1_545 ?
O1 C6 1.267(7) . ?
O1 CD1 2.358(5) 2_556 ?
O3 C12 1.248(8) . ?
O3 CD1 2.363(5) 1_565 ?
O4 C12 1.303(7) . ?
O4 CD1 2.436(5) 1_565 ?
O5 C14 1.376(8) . ?
O5 C15 1.437(8) . ?
O2 C6 1.277(7) . ?
O8 H8A 0.8591 . ?
O8 H8B 0.8588 . ?
N1 C4 1.322(9) . ?
N1 C4A 1.338(8) . ?
O7 C22 1.335(9) . ?
O7 H7 0.8200 . ?
C11 C9 1.393(9) . ?
C11 C13 1.395(9) . ?
C11 C12 1.503(8) . ?
O6 C22 1.205(9) . ?
C9 C7 1.397(8) . ?
C9 H9 0.9300 . ?
C14 C13 1.394(9) . ?
C14 C8 1.396(9) . ?
C12 CD1 2.759(6) 1_565 ?
C5 C4A 1.379(10) . ?
C5 C2 1.394(10) . ?
C5 H5 0.9300 . ?
C8 C7 1.403(8) . ?
C8 H8 0.9300 . ?
C7 C6 1.499(8) . ?
C13 H13 0.9300 . ?
C2 C3 1.394(10) . ?
C2 C1 1.479(9) . ?
C4 C3 1.386(10) . ?
C4 H4 0.9300 . ?
C15 C16 1.497(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 C18A 1.387(10) . ?
C21 C16 1.416(10) . ?
C21 C22 1.483(10) . ?
C3 H3 0.9300 . ?
C1 C1 1.331(14) 2_557 ?
C1 H1 0.9300 . ?
C4A H4A 0.9300 . ?
C16 C17 1.411(11) . ?
C18A C19 1.402(12) . ?
C18A H18A 0.9300 . ?
C17 C18 1.393(13) . ?
C17 H17 0.9300 . ?
C19 C18 1.371(14) . ?
C19 H19 0.9300 . ?
C18 H18 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
O2 CD1 N1 128.38(19) . . ?
O2 CD1 O1 100.39(17) . 2_556 ?
N1 CD1 O1 90.23(18) . 2_556 ?
O2 CD1 O3 134.49(17) . 1_545 ?
N1 CD1 O3 90.89(17) . 1_545 ?
O1 CD1 O3 101.50(17) 2_556 1_545 ?
O2 CD1 O8 83.24(18) . . ?
N1 CD1 O8 85.00(19) . . ?
O1 CD1 O8 175.17(16) 2_556 . ?
O3 CD1 O8 77.84(18) 1_545 . ?
O2 CD1 O4 84.94(18) . 1_545 ?
N1 CD1 O4 145.51(17) . 1_545 ?
O1 CD1 O4 92.06(16) 2_556 1_545 ?
O3 CD1 O4 54.96(16) 1_545 1_545 ?
O8 CD1 O4 91.43(17) . 1_545 ?
O2 CD1 C12 110.49(19) . 1_545 ?
N1 CD1 C12 117.64(19) . 1_545 ?
O1 CD1 C12 98.51(18) 2_556 1_545 ?
O3 CD1 C12 26.80(18) 1_545 1_545 ?
O8 CD1 C12 83.06(18) . 1_545 ?
O4 CD1 C12 28.17(17) 1_545 1_545 ?
C6 O1 CD1 118.9(4) . 2_556 ?
C12 O3 CD1 94.6(4) . 1_565 ?
C12 O4 CD1 89.8(4) . 1_565 ?
C14 O5 C15 118.6(5) . . ?
C6 O2 CD1 105.9(4) . . ?
CD1 O8 H8A 110.0 . . ?
CD1 O8 H8B 109.5 . . ?
H8A O8 H8B 108.9 . . ?
C4 N1 C4A 117.4(6) . . ?
C4 N1 CD1 119.1(4) . . ?
C4A N1 CD1 123.4(4) . . ?
C22 O7 H7 109.5 . . ?
C9 C11 C13 120.4(5) . . ?
C9 C11 C12 119.6(5) . . ?
C13 C11 C12 119.9(5) . . ?
C11 C9 C7 119.4(6) . . ?
C11 C9 H9 120.3 . . ?
C7 C9 H9 120.3 . . ?
O5 C14 C13 115.7(6) . . ?
O5 C14 C8 124.6(6) . . ?
C13 C14 C8 119.7(6) . . ?
O3 C12 O4 120.5(5) . . ?
O3 C12 C11 120.1(6) . . ?
O4 C12 C11 119.3(6) . . ?
O3 C12 CD1 58.6(3) . 1_565 ?
O4 C12 CD1 62.0(3) . 1_565 ?
C11 C12 CD1 177.3(4) . 1_565 ?
C4A C5 C2 119.4(6) . . ?
C4A C5 H5 120.3 . . ?
C2 C5 H5 120.3 . . ?
C14 C8 C7 119.8(5) . . ?
C14 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C7 C8 120.4(5) . . ?
C9 C7 C6 120.5(5) . . ?
C8 C7 C6 119.1(5) . . ?
O1 C6 O2 121.1(6) . . ?
O1 C6 C7 120.9(5) . . ?
O2 C6 C7 118.0(5) . . ?
C14 C13 C11 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
C5 C2 C3 116.8(6) . . ?
C5 C2 C1 123.5(6) . . ?
C3 C2 C1 119.8(6) . . ?
N1 C4 C3 123.3(6) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
O5 C15 C16 107.3(6) . . ?
O5 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O5 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C18A C21 C16 120.1(7) . . ?
C18A C21 C22 119.0(7) . . ?
C16 C21 C22 120.9(6) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O6 C22 O7 120.1(7) . . ?
O6 C22 C21 125.2(7) . . ?
O7 C22 C21 114.2(6) . . ?
C1 C1 C2 126.0(9) 2_557 . ?
C1 C1 H1 117.0 2_557 . ?
C2 C1 H1 117.0 . . ?
N1 C4A C5 123.4(6) . . ?
N1 C4A H4A 118.3 . . ?
C5 C4A H4A 118.3 . . ?
C17 C16 C21 116.9(7) . . ?
C17 C16 C15 119.3(7) . . ?
C21 C16 C15 123.7(7) . . ?
C21 C18A C19 121.8(8) . . ?
C21 C18A H18A 119.1 . . ?
C19 C18A H18A 119.1 . . ?
C18 C17 C16 122.1(8) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C18 C19 C18A 118.7(8) . . ?
C18 C19 H19 120.6 . . ?
C18A C19 H19 120.6 . . ?
C19 C18 C17 120.4(8) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C11 C9 C7 0.2(9) . . . . ?
C12 C11 C9 C7 -178.7(5) . . . . ?
C15 O5 C14 C13 178.0(6) . . . . ?
C15 O5 C14 C8 -2.7(10) . . . . ?
CD1 O3 C12 O4 -3.1(6) 1_565 . . . ?
CD1 O3 C12 C11 177.3(5) 1_565 . . . ?
CD1 O4 C12 O3 3.0(6) 1_565 . . . ?
CD1 O4 C12 C11 -177.4(5) 1_565 . . . ?
C9 C11 C12 O3 14.9(9) . . . . ?
C13 C11 C12 O3 -164.0(6) . . . . ?
C9 C11 C12 O4 -164.7(5) . . . . ?
C13 C11 C12 O4 16.4(9) . . . . ?
O5 C14 C8 C7 -179.4(6) . . . . ?
C13 C14 C8 C7 -0.1(9) . . . . ?
C11 C9 C7 C8 0.4(9) . . . . ?
C11 C9 C7 C6 -177.8(5) . . . . ?
C14 C8 C7 C9 -0.4(9) . . . . ?
C14 C8 C7 C6 177.8(5) . . . . ?
CD1 O1 C6 O2 -107.9(6) 2_556 . . . ?
CD1 O1 C6 C7 71.2(6) 2_556 . . . ?
CD1 O2 C6 O1 3.4(7) . . . . ?
CD1 O2 C6 C7 -175.7(4) . . . . ?
C9 C7 C6 O1 19.6(9) . . . . ?
C8 C7 C6 O1 -158.6(6) . . . . ?
C9 C7 C6 O2 -161.2(6) . . . . ?
C8 C7 C6 O2 20.5(8) . . . . ?
O5 C14 C13 C11 -180.0(6) . . . . ?
C8 C14 C13 C11 0.7(10) . . . . ?
C9 C11 C13 C14 -0.7(10) . . . . ?
C12 C11 C13 C14 178.2(6) . . . . ?
C4A C5 C2 C3 -1.1(11) . . . . ?
C4A C5 C2 C1 177.6(7) . . . . ?
C4A N1 C4 C3 -1.5(10) . . . . ?
CD1 N1 C4 C3 179.9(6) . . . . ?
C14 O5 C15 C16 -175.8(6) . . . . ?
N1 C4 C3 C2 0.8(12) . . . . ?
C5 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C3 C4 -178.2(7) . . . . ?
C18A C21 C22 O6 -161.8(9) . . . . ?
C16 C21 C22 O6 16.8(12) . . . . ?
C18A C21 C22 O7 10.5(10) . . . . ?
C16 C21 C22 O7 -170.9(7) . . . . ?
C5 C2 C1 C1 -0.6(15) . . . 2_557 ?
C3 C2 C1 C1 178.0(10) . . . 2_557 ?
C4 N1 C4A C5 0.9(11) . . . . ?
CD1 N1 C4A C5 179.4(5) . . . . ?
C2 C5 C4A N1 0.4(11) . . . . ?
C18A C21 C16 C17 -0.8(11) . . . . ?
C22 C21 C16 C17 -179.4(7) . . . . ?
C18A C21 C16 C15 -175.5(7) . . . . ?
C22 C21 C16 C15 5.9(11) . . . . ?
O5 C15 C16 C17 -101.5(8) . . . . ?
O5 C15 C16 C21 73.1(9) . . . . ?
C16 C21 C18A C19 -0.1(12) . . . . ?
C22 C21 C18A C19 178.6(8) . . . . ?
C21 C16 C17 C18 2.0(14) . . . . ?
C15 C16 C17 C18 176.9(9) . . . . ?
C21 C18A C19 C18 -0.2(15) . . . . ?
C18A C19 C18 C17 1.4(18) . . . . ?
C16 C17 C18 C19 -2.3(18) . . . . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1527977'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Cd N O7'
_chemical_formula_sum            'C22 H16 Cd N O7'
_chemical_formula_weight         518.76

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                   8.418(5)
_cell_length_b                   10.214(5)
_cell_length_c                   11.382(5)
_cell_angle_alpha                75.111(5)
_cell_angle_beta                 83.956(5)
_cell_angle_gamma                78.582(5)
_cell_volume                     925.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    136
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_F_000             518
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.230
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12020
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.240
_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             3641
_reflns_number_gt                3202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.0481P)²+1.0270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3641
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.84584(3) 0.37071(3) 0.53538(2) 0.01413(11) Uani 1 1 d . . . . .
O3 O 0.8528(3) 1.1474(3) 0.5104(2) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.8832(3) 0.6476(3) 0.5044(3) 0.0283(7) Uani 1 1 d . . . . .
O6 O -0.0424(4) 1.2421(3) 0.7210(3) 0.0361(8) Uani 1 1 d . . . . .
O5 O 0.2855(3) 0.8815(3) 0.7525(3) 0.0240(6) Uani 1 1 d . . . . .
O4 O 0.6425(3) 1.2439(3) 0.6090(3) 0.0226(6) Uani 1 1 d . . . . .
N1 N 0.7751(4) 0.4611(3) 0.3390(3) 0.0171(7) Uani 1 1 d . . . . .
C21 C 0.6339(5) 0.5289(4) 0.1146(3) 0.0198(8) Uani 1 1 d . . . . .
O7 O -0.0897(4) 1.3799(3) 0.8441(3) 0.0344(8) Uani 1 1 d . . . . .
H7 H -0.151916 1.425840 0.791950 0.052 Uiso 1 1 calc R U . . .
O1 O 0.7396(4) 0.5265(3) 0.6479(3) 0.0293(7) Uani 1 1 d . . . . .
C4 C 0.6538(4) 1.0109(4) 0.6059(3) 0.0133(7) Uani 1 1 d . . . . .
C2 C 0.6816(5) 0.7705(4) 0.6168(3) 0.0151(7) Uani 1 1 d . . . . .
C7 C 0.4359(4) 0.8916(4) 0.6968(3) 0.0173(8) Uani 1 1 d . . . . .
C20 C 0.7672(5) 0.4240(4) 0.1412(4) 0.0201(8) Uani 1 1 d . . . . .
H20 H 0.809(2) 0.379(3) 0.088(3) 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5766(5) 0.6005(4) 0.2029(4) 0.0214(9) Uani 1 1 d . . . . .
H18 H 0.498(4) 0.666(4) 0.1899(8) 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6495(5) 0.5643(4) 0.3121(4) 0.0201(8) Uani 1 1 d . . . . .
H17 H 0.608(2) 0.616(2) 0.372(3) 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4998(5) 1.0117(4) 0.6638(3) 0.0151(8) Uani 1 1 d . . . . .
C11 C 0.2863(5) 0.9642(5) 0.9650(4) 0.0299(10) Uani 1 1 d . . . . .
H11 H 0.347(3) 0.874(4) 0.9524(7) 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0149(5) 1.2673(4) 0.8117(4) 0.0242(9) Uani 1 1 d . . . . .
C15 C 0.1020(5) 1.1735(4) 0.8981(4) 0.0237(9) Uani 1 1 d . . . . .
C19 C 0.8326(5) 0.3921(4) 0.2529(4) 0.0205(8) Uani 1 1 d . . . . .
H19 H 0.924(4) 0.317(3) 0.2704(9) 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5281(5) 0.7704(4) 0.6747(3) 0.0172(8) Uani 1 1 d . . . . .
H8 H 0.4862(19) 0.688(4) 0.6992(11) 0.021 Uiso 1 1 calc R U . . .
C1 C 0.7750(5) 0.6406(4) 0.5879(3) 0.0176(8) Uani 1 1 d . . . . .
C22A C 0.5509(5) 0.5551(4) -0.0022(4) 0.0229(9) Uani 1 1 d . . . . .
H22A H 0.631897 0.556052 -0.069443 0.027 Uiso 1 1 calc R U . . .
H22B H 0.481135 0.644821 -0.016356 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7209(4) 1.1422(4) 0.5720(3) 0.0144(7) Uani 1 1 d . . . . .
C3 C 0.7453(5) 0.8915(4) 0.5815(3) 0.0139(7) Uani 1 1 d . . . . .
H3 H 0.833(5) 0.8919(4) 0.5477(18) 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1748(5) 1.0040(4) 0.7607(4) 0.0239(9) Uani 1 1 d . . . . .
H9A H 0.065108 0.989259 0.757774 0.029 Uiso 1 1 calc R U . . .
H9B H 0.195402 1.077319 0.690752 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2268(5) 1.1263(5) 1.0908(4) 0.0270(10) Uani 1 1 d . . . . .
H13 H 0.2426(10) 1.1499(14) 1.156(4) 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1247(5) 1.2134(5) 1.0051(4) 0.0275(10) Uani 1 1 d . . . . .
H14 H 0.071(3) 1.297(4) 1.0173(8) 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1872(5) 1.0492(4) 0.8767(4) 0.0247(9) Uani 1 1 d . . . . .
C12 C 0.3026(5) 1.0019(5) 1.0702(4) 0.0306(10) Uani 1 1 d . . . . .
H12 H 0.365(4) 0.943(3) 1.127(3) 0.037 Uiso 1 1 calc R U . . .
H6 H 0.440(4) 1.085(4) 0.687(3) 0.002(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CD1 O2 2.258(3) 2_766 ?
CD1 N1 2.282(3) . ?
CD1 O1 2.283(3) . ?
CD1 O4 2.308(3) 1_545 ?
CD1 O3 2.359(3) 1_545 ?
CD1 O6 2.362(3) 1_645 ?
CD1 C5 2.666(4) 1_545 ?
O3 C5 1.252(5) . ?
O3 CD1 2.359(3) 1_565 ?
O2 C1 1.244(5) . ?
O2 CD1 2.258(3) 2_766 ?
O6 C16 1.181(5) . ?
O6 CD1 2.362(3) 1_465 ?
O5 C7 1.366(5) . ?
O5 C9 1.422(5) . ?
O4 C5 1.260(4) . ?
O4 CD1 2.308(3) 1_565 ?
N1 C17 1.336(5) . ?
N1 C19 1.345(5) . ?
C21 C18 1.383(6) . ?
C21 C20 1.388(6) . ?
C21 C22A 1.505(5) . ?
O7 C16 1.318(5) . ?
O7 H7 0.8200 . ?
O1 C1 1.264(5) . ?
C4 C3 1.384(5) . ?
C4 C6 1.391(5) . ?
C4 C5 1.502(5) . ?
C2 C8 1.387(5) . ?
C2 C3 1.392(5) . ?
C2 C1 1.498(5) . ?
C7 C6 1.385(5) . ?
C7 C8 1.392(5) . ?
C20 C19 1.375(6) . ?
C20 H20 0.86(5) . ?
C18 C17 1.376(6) . ?
C18 H18 0.84(5) . ?
C17 H17 0.97(4) . ?
C6 H6 0.90(4) . ?
C11 C12 1.376(6) . ?
C11 C10 1.379(6) . ?
C11 H11 1.00(5) . ?
C16 C15 1.484(6) . ?
C15 C10 1.395(6) . ?
C15 C14 1.421(6) . ?
C19 H19 0.97(4) . ?
C8 H8 0.94(4) . ?
C22A C22A 1.532(8) 2_665 ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C5 CD1 2.666(4) 1_565 ?
C3 H3 0.80(4) . ?
C9 C10 1.526(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C13 C12 1.370(6) . ?
C13 C14 1.382(6) . ?
C13 H13 0.87(5) . ?
C14 H14 0.92(5) . ?
C12 H12 0.89(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 CD1 N1 96.56(11) 2_766 . ?
O2 CD1 O1 113.57(10) 2_766 . ?
N1 CD1 O1 108.96(11) . . ?
O2 CD1 O4 143.12(10) 2_766 1_545 ?
N1 CD1 O4 100.02(11) . 1_545 ?
O1 CD1 O4 91.75(10) . 1_545 ?
O2 CD1 O3 91.45(10) 2_766 1_545 ?
N1 CD1 O3 89.76(10) . 1_545 ?
O1 CD1 O3 145.83(10) . 1_545 ?
O4 CD1 O3 56.14(9) 1_545 1_545 ?
O2 CD1 O6 75.66(12) 2_766 1_645 ?
N1 CD1 O6 167.82(11) . 1_645 ?
O1 CD1 O6 82.95(11) . 1_645 ?
O4 CD1 O6 81.75(11) 1_545 1_645 ?
O3 CD1 O6 81.19(10) 1_545 1_645 ?
O2 CD1 C5 117.32(11) 2_766 1_545 ?
N1 CD1 C5 96.76(11) . 1_545 ?
O1 CD1 C5 118.85(11) . 1_545 ?
O4 CD1 C5 28.19(10) 1_545 1_545 ?
O3 CD1 C5 28.00(10) 1_545 1_545 ?
O6 CD1 C5 79.04(11) 1_645 1_545 ?
C5 O3 CD1 89.8(2) . 1_565 ?
C1 O2 CD1 143.5(3) . 2_766 ?
C16 O6 CD1 135.6(3) . 1_465 ?
C7 O5 C9 119.0(3) . . ?
C5 O4 CD1 91.9(2) . 1_565 ?
C17 N1 C19 117.3(3) . . ?
C17 N1 CD1 120.8(3) . . ?
C19 N1 CD1 120.2(3) . . ?
C18 C21 C20 117.0(4) . . ?
C18 C21 C22A 122.4(4) . . ?
C20 C21 C22A 120.5(4) . . ?
C16 O7 H7 109.5 . . ?
C1 O1 CD1 106.3(2) . . ?
C3 C4 C6 121.1(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C4 C5 118.6(3) . . ?
C8 C2 C3 120.3(3) . . ?
C8 C2 C1 119.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
O5 C7 C6 124.4(3) . . ?
O5 C7 C8 115.9(3) . . ?
C6 C7 C8 119.7(3) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C17 C18 C21 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C21 C18 H18 120.1 . . ?
N1 C17 C18 123.2(4) . . ?
N1 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C7 C6 C4 119.6(3) . . ?
C7 C6 H6 116(2) . . ?
C4 C6 H6 124(2) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O6 C16 O7 121.9(4) . . ?
O6 C16 C15 122.6(4) . . ?
O7 C16 C15 115.5(4) . . ?
C10 C15 C14 120.4(4) . . ?
C10 C15 C16 121.7(4) . . ?
C14 C15 C16 117.9(4) . . ?
N1 C19 C20 122.6(4) . . ?
N1 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C2 C8 C7 120.2(3) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O2 C1 O1 121.7(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 119.0(3) . . ?
C21 C22A C22A 111.5(4) . 2_665 ?
C21 C22A H22A 109.3 . . ?
C22A C22A H22A 109.3 2_665 . ?
C21 C22A H22B 109.3 . . ?
C22A C22A H22B 109.3 2_665 . ?
H22A C22A H22B 108.0 . . ?
O3 C5 O4 122.0(3) . . ?
O3 C5 C4 119.9(3) . . ?
O4 C5 C4 118.2(3) . . ?
O3 C5 CD1 62.24(18) . 1_565 ?
O4 C5 CD1 59.92(19) . 1_565 ?
C4 C5 CD1 174.3(2) . 1_565 ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
O5 C9 C10 113.1(3) . . ?
O5 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
O5 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C12 C13 C14 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 C9 119.1(4) . . ?
C15 C10 C9 122.9(4) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?

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
C9 O5 C7 C6 10.7(6) . . . . ?
C9 O5 C7 C8 -170.2(3) . . . . ?
C18 C21 C20 C19 2.3(6) . . . . ?
C22A C21 C20 C19 -173.7(4) . . . . ?
C20 C21 C18 C17 -1.3(6) . . . . ?
C22A C21 C18 C17 174.6(4) . . . . ?
C19 N1 C17 C18 1.1(6) . . . . ?
CD1 N1 C17 C18 -163.6(3) . . . . ?
C21 C18 C17 N1 -0.3(6) . . . . ?
O5 C7 C6 C4 -179.1(3) . . . . ?
C8 C7 C6 C4 1.8(6) . . . . ?
C3 C4 C6 C7 -0.6(5) . . . . ?
C5 C4 C6 C7 -179.5(3) . . . . ?
CD1 O6 C16 O7 21.5(7) 1_465 . . . ?
CD1 O6 C16 C15 -160.3(3) 1_465 . . . ?
O6 C16 C15 C10 0.2(6) . . . . ?
O7 C16 C15 C10 178.6(4) . . . . ?
O6 C16 C15 C14 -179.4(4) . . . . ?
O7 C16 C15 C14 -1.0(5) . . . . ?
C17 N1 C19 C20 -0.1(6) . . . . ?
CD1 N1 C19 C20 164.7(3) . . . . ?
C21 C20 C19 N1 -1.6(6) . . . . ?
C3 C2 C8 C7 0.7(5) . . . . ?
C1 C2 C8 C7 -176.7(3) . . . . ?
O5 C7 C8 C2 179.0(3) . . . . ?
C6 C7 C8 C2 -1.8(6) . . . . ?
CD1 O2 C1 O1 -81.9(5) 2_766 . . . ?
CD1 O2 C1 C2 99.3(5) 2_766 . . . ?
CD1 O1 C1 O2 -17.4(4) . . . . ?
CD1 O1 C1 C2 161.4(3) . . . . ?
C8 C2 C1 O2 156.6(4) . . . . ?
C3 C2 C1 O2 -20.8(5) . . . . ?
C8 C2 C1 O1 -22.3(5) . . . . ?
C3 C2 C1 O1 160.4(3) . . . . ?
C18 C21 C22A C22A -101.6(5) . . . 2_665 ?
C20 C21 C22A C22A 74.2(6) . . . 2_665 ?
CD1 O3 C5 O4 4.9(4) 1_565 . . . ?
CD1 O3 C5 C4 -173.9(3) 1_565 . . . ?
CD1 O4 C5 O3 -5.0(4) 1_565 . . . ?
CD1 O4 C5 C4 173.8(3) 1_565 . . . ?
C3 C4 C5 O3 7.5(5) . . . . ?
C6 C4 C5 O3 -173.7(3) . . . . ?
C3 C4 C5 O4 -171.4(3) . . . . ?
C6 C4 C5 O4 7.4(5) . . . . ?
C6 C4 C3 C2 -0.5(5) . . . . ?
C5 C4 C3 C2 178.3(3) . . . . ?
C8 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C7 O5 C9 C10 -90.5(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C10 C15 C14 C13 -2.5(6) . . . . ?
C16 C15 C14 C13 177.1(4) . . . . ?
C12 C11 C10 C15 -1.0(6) . . . . ?
C12 C11 C10 C9 179.1(4) . . . . ?
C14 C15 C10 C11 3.3(6) . . . . ?
C16 C15 C10 C11 -176.2(4) . . . . ?
C14 C15 C10 C9 -176.8(4) . . . . ?
C16 C15 C10 C9 3.6(6) . . . . ?
O5 C9 C10 C11 -6.7(5) . . . . ?
O5 C9 C10 C15 173.4(3) . . . . ?
C14 C13 C12 C11 3.2(7) . . . . ?
C10 C11 C12 C13 -2.3(7) . . . . ?

_refine_diff_density_max         1.239
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1527978'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H46 Cd3 N4 O14, 4(H O0.50)'
_chemical_formula_sum            'C58 H52 Cd3 N4 O17'
_chemical_formula_weight         1414.27

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                   9.904(5)
_cell_length_b                   11.945(5)
_cell_length_c                   13.078(5)
_cell_angle_alpha                69.194(5)
_cell_angle_beta                 75.412(5)
_cell_angle_gamma                70.291(5)
_cell_volume                     1346.1(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    187
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.253
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16441
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             4723
_reflns_number_gt                3243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.0405P)²+1.9054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4723
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3557(6) 0.7986(5) 0.9733(5) 0.0146(14) Uani 1 1 d . . . . .
C2 C 0.4488(6) 0.8235(5) 1.0324(5) 0.0130(13) Uani 1 1 d . . . . .
C3 C 0.5969(6) 0.7910(5) 1.0015(5) 0.0116(13) Uani 1 1 d . . . . .
H3 H 0.637999 0.751501 0.946762 0.014 Uiso 1 1 calc R U . . .
C4 C 0.6846(6) 0.8174(5) 1.0524(5) 0.0137(13) Uani 1 1 d . . . . .
C5 C 0.8468(6) 0.7848(5) 1.0157(5) 0.0147(14) Uani 1 1 d . . . . .
C6 C 0.6238(6) 0.8773(5) 1.1333(5) 0.0150(14) Uani 1 1 d . . . . .
H6 H 0.682783 0.896507 1.166035 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4744(6) 0.9085(5) 1.1653(5) 0.0161(14) Uani 1 1 d . . . . .
C8 C 0.3866(6) 0.8806(5) 1.1155(5) 0.0150(14) Uani 1 1 d . . . . .
H8 H 0.286704 0.899920 1.137688 0.018 Uiso 1 1 calc R U . . .
C9 C 0.2726(6) 1.0233(6) 1.2697(5) 0.0210(15) Uani 1 1 d . . . . .
H9A H 0.231115 1.053475 1.201913 0.025 Uiso 1 1 calc R U . . .
H9B H 0.258594 1.094801 1.294068 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1908(6) 0.9378(6) 1.3560(5) 0.0192(15) Uani 1 1 d . . . . .
C11 C 0.2495(7) 0.8587(6) 1.4510(5) 0.0243(16) Uani 1 1 d . . . . .
H11 H 0.342326 0.855189 1.457480 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1734(7) 0.7853(6) 1.5359(5) 0.0278(17) Uani 1 1 d . . . . .
H12 H 0.214985 0.731692 1.598222 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0349(7) 0.7927(6) 1.5269(5) 0.0274(17) Uani 1 1 d . . . . .
H13 H -0.017536 0.743873 1.583787 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0272(7) 0.8720(6) 1.4341(5) 0.0249(16) Uani 1 1 d . . . . .
H14 H -0.121737 0.877757 1.429736 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0512(6) 0.9424(6) 1.3481(5) 0.0189(15) Uani 1 1 d . . . . .
C16 C -0.0110(6) 1.0176(6) 1.2412(5) 0.0178(14) Uani 1 1 d . . . . .
C17 C 0.3597(6) 0.5266(5) 0.8106(5) 0.0178(14) Uani 1 1 d . . . . .
H17 H 0.430554 0.544863 0.832032 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1219(6) 0.5443(6) 0.8182(5) 0.0196(15) Uani 1 1 d . . . . .
H18 H 0.024560 0.575170 0.844144 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1566(7) 0.4710(6) 0.7500(5) 0.0245(16) Uani 1 1 d . . . . .
H19 H 0.083157 0.452821 0.731685 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4034(7) 0.4535(5) 0.7416(5) 0.0213(15) Uani 1 1 d . . . . .
H20 H 0.501608 0.423749 0.717227 0.026 Uiso 1 1 calc R U . . .
C21 C 0.2999(7) 0.4236(5) 0.7080(5) 0.0187(15) Uani 1 1 d . . . . .
C22 C 0.3377(7) 0.3526(6) 0.6261(5) 0.0240(16) Uani 1 1 d . . . . .
H22A H 0.290969 0.285824 0.654709 0.029 Uiso 1 1 calc R U . . .
H22B H 0.441764 0.315800 0.614904 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2886(7) 0.4388(6) 0.5154(5) 0.0259(16) Uani 1 1 d . . . . .
H23A H 0.185977 0.480280 0.528397 0.031 Uiso 1 1 calc R U . . .
H23B H 0.340337 0.502245 0.485332 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3141(7) 0.3712(6) 0.4312(5) 0.0312(17) Uani 1 1 d . . . . .
H24A H 0.417223 0.331583 0.417462 0.037 Uiso 1 1 calc R U . . .
H24B H 0.265307 0.305732 0.463095 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2641(7) 0.4500(6) 0.3224(5) 0.0244(16) Uani 1 1 d . . . . .
C26 C 0.2903(7) 0.3987(6) 0.2371(5) 0.0249(16) Uani 1 1 d . . . . .
H26 H 0.333980 0.313951 0.248531 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1950(6) 0.5770(6) 0.3000(5) 0.0208(15) Uani 1 1 d . . . . .
H27 H 0.174302 0.615983 0.354437 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1576(6) 0.6441(6) 0.1967(5) 0.0174(14) Uani 1 1 d . . . . .
H28 H 0.110090 0.728488 0.183573 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2520(6) 0.4726(6) 0.1363(5) 0.0238(16) Uani 1 1 d . . . . .
H29 H 0.272861 0.436195 0.079950 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2206(5) 0.5733(4) 0.8489(4) 0.0152(11) Uani 1 1 d . . . . .
N2 N 0.1859(5) 0.5948(4) 0.1141(4) 0.0158(11) Uani 1 1 d . . . . .
O1 O 0.2199(4) 0.8536(4) 0.9850(3) 0.0172(10) Uani 1 1 d . . . . .
O2 O 0.4079(4) 0.7240(4) 0.9181(3) 0.0239(10) Uani 1 1 d . . . . .
O3 O 0.9021(4) 0.7167(4) 0.9545(3) 0.0220(10) Uani 1 1 d . . . . .
O4 O 0.9207(4) 0.8270(4) 1.0518(3) 0.0190(10) Uani 1 1 d . . . . .
O5 O 0.4253(4) 0.9683(4) 1.2456(3) 0.0214(10) Uani 1 1 d . . . . .
O6 O 0.0253(5) 0.9608(4) 1.1714(4) 0.0334(12) Uani 1 1 d . . . . .
O7 O -0.0932(5) 1.1252(4) 1.2316(3) 0.0316(12) Uani 1 1 d . . . . .
CD1 Cd 0.14081(4) 0.72213(4) 0.93586(4) 0.01426(15) Uani 1 1 d . . . . .
CD2 Cd 1.000000 1.000000 1.000000 0.01476(18) Uani 1 2 d S . P . .
O1A O 0.6089(7) 0.1535(10) 0.3198(5) 0.161(5) Uani 1 1 d G . . . .
H1AA H 0.689631 0.143388 0.338107 0.241 Uiso 1 1 d G U . . .
H1AB H 0.595882 0.082849 0.331716 0.241 Uiso 1 1 d G U . . .
O2A O 0.4029(12) 0.0633(11) 0.5280(8) 0.106(6) Uani 0.5 1 d G . P . .
H2AA H 0.453008 0.082589 0.464461 0.159 Uiso 0.5 1 d G U P . .
H2AB H 0.449515 0.056958 0.577136 0.159 Uiso 0.5 1 d G U 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
C1 O2 1.241(7) . ?
C1 O1 1.278(6) . ?
C1 C2 1.497(8) . ?
C2 C3 1.377(7) . ?
C2 C8 1.390(8) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.386(8) . ?
C4 C5 1.512(7) . ?
C5 O3 1.242(7) . ?
C5 O4 1.266(7) . ?
C6 C7 1.389(8) . ?
C6 H6 0.9300 . ?
C7 O5 1.376(7) . ?
C7 C8 1.388(8) . ?
C8 H8 0.9300 . ?
C9 O5 1.433(7) . ?
C9 C10 1.501(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.391(8) . ?
C10 C15 1.394(8) . ?
C11 C12 1.379(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.520(8) . ?
C16 O6 1.238(7) . ?
C16 O7 1.250(7) . ?
C17 N1 1.339(7) . ?
C17 C20 1.368(8) . ?
C17 H17 0.9300 . ?
C18 N1 1.328(7) . ?
C18 C19 1.370(8) . ?
C18 H18 0.9300 . ?
C19 C21 1.387(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.495(8) . ?
C22 C23 1.533(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.511(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.498(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.386(8) . ?
C25 C27 1.392(8) . ?
C26 C29 1.364(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(8) . ?
C27 H27 0.9300 . ?
C28 N2 1.334(7) . ?
C28 H28 0.9300 . ?
C29 N2 1.339(7) . ?
C29 H29 0.9300 . ?
N1 CD1 2.261(5) . ?
N2 CD1 2.344(5) 1_554 ?
O1 CD1 2.301(4) . ?
O1 CD2 2.302(4) 1_455 ?
O2 CD1 2.604(4) . ?
O3 CD1 2.336(4) 1_655 ?
O4 CD2 2.276(4) . ?
O4 CD1 2.542(4) 1_655 ?
O6 CD2 2.182(4) 1_455 ?
O7 CD1 2.334(4) 2_577 ?
CD1 O7 2.334(4) 2_577 ?
CD1 O3 2.336(4) 1_455 ?
CD1 N2 2.344(5) 1_556 ?
CD1 O4 2.542(4) 1_455 ?
CD1 CD2 3.4542(13) 1_455 ?
CD2 O6 2.182(4) 2_677 ?
CD2 O6 2.182(4) 1_655 ?
CD2 O4 2.276(4) 2_777 ?
CD2 O1 2.302(4) 2_677 ?
CD2 O1 2.302(4) 1_655 ?
CD2 CD1 3.4543(14) 2_677 ?
CD2 CD1 3.4543(13) 1_655 ?
O1A H1AA 0.8500 . ?
O1A H1AB 0.8500 . ?
O2A H2AA 0.8503 . ?
O2A H2AB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 121.3(5) . . ?
O2 C1 C2 121.1(5) . . ?
O1 C1 C2 117.6(5) . . ?
C3 C2 C8 120.6(5) . . ?
C3 C2 C1 118.8(5) . . ?
C8 C2 C1 120.6(5) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 120.3(5) . . ?
C3 C4 C5 119.4(5) . . ?
C6 C4 C5 120.2(5) . . ?
O3 C5 O4 123.0(5) . . ?
O3 C5 C4 119.5(5) . . ?
O4 C5 C4 117.4(5) . . ?
C4 C6 C7 119.8(5) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O5 C7 C8 124.9(5) . . ?
O5 C7 C6 115.2(5) . . ?
C8 C7 C6 119.9(5) . . ?
C7 C8 C2 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C2 C8 H8 120.2 . . ?
O5 C9 C10 114.9(5) . . ?
O5 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
O5 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C15 118.4(6) . . ?
C11 C10 C9 119.8(5) . . ?
C15 C10 C9 121.6(5) . . ?
C12 C11 C10 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.3(6) . . ?
C14 C15 C16 119.6(5) . . ?
C10 C15 C16 120.0(5) . . ?
O6 C16 O7 126.4(6) . . ?
O6 C16 C15 113.7(5) . . ?
O7 C16 C15 119.8(5) . . ?
N1 C17 C20 123.7(6) . . ?
N1 C17 H17 118.2 . . ?
C20 C17 H17 118.2 . . ?
N1 C18 C19 123.1(6) . . ?
N1 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C21 120.8(6) . . ?
C18 C19 H19 119.6 . . ?
C21 C19 H19 119.6 . . ?
C17 C20 C21 119.8(6) . . ?
C17 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C19 C21 C20 115.7(6) . . ?
C19 C21 C22 121.1(6) . . ?
C20 C21 C22 123.1(6) . . ?
C21 C22 C23 110.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 113.3(5) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 115.7(6) . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C27 116.7(6) . . ?
C26 C25 C24 120.4(6) . . ?
C27 C25 C24 122.9(6) . . ?
C29 C26 C25 120.0(6) . . ?
C29 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C25 119.5(6) . . ?
C28 C27 H27 120.3 . . ?
C25 C27 H27 120.3 . . ?
N2 C28 C27 123.5(6) . . ?
N2 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
N2 C29 C26 123.5(6) . . ?
N2 C29 H29 118.3 . . ?
C26 C29 H29 118.3 . . ?
C18 N1 C17 116.8(5) . . ?
C18 N1 CD1 117.5(4) . . ?
C17 N1 CD1 124.7(4) . . ?
C28 N2 C29 116.7(5) . . ?
C28 N2 CD1 120.6(4) . 1_554 ?
C29 N2 CD1 122.5(4) . 1_554 ?
C1 O1 CD1 98.1(3) . . ?
C1 O1 CD2 163.5(4) . 1_455 ?
CD1 O1 CD2 97.25(14) . 1_455 ?
C1 O2 CD1 85.0(3) . . ?
C5 O3 CD1 96.8(3) . 1_655 ?
C5 O4 CD2 137.7(4) . . ?
C5 O4 CD1 86.6(3) . 1_655 ?
CD2 O4 CD1 91.44(13) . 1_655 ?
C7 O5 C9 118.8(4) . . ?
C16 O6 CD2 137.6(4) . 1_455 ?
C16 O7 CD1 125.2(4) . 2_577 ?
N1 CD1 O1 141.84(15) . . ?
N1 CD1 O7 90.10(16) . 2_577 ?
O1 CD1 O7 89.96(15) . 2_577 ?
N1 CD1 O3 90.36(16) . 1_455 ?
O1 CD1 O3 127.61(14) . 1_455 ?
O7 CD1 O3 84.71(15) 2_577 1_455 ?
N1 CD1 N2 98.55(17) . 1_556 ?
O1 CD1 N2 81.69(15) . 1_556 ?
O7 CD1 N2 170.99(16) 2_577 1_556 ?
O3 CD1 N2 97.67(15) 1_455 1_556 ?
N1 CD1 O4 142.66(15) . 1_455 ?
O1 CD1 O4 75.26(13) . 1_455 ?
O7 CD1 O4 95.01(14) 2_577 1_455 ?
O3 CD1 O4 53.54(13) 1_455 1_455 ?
N2 CD1 O4 79.64(15) 1_556 1_455 ?
N1 CD1 O2 89.34(15) . . ?
O1 CD1 O2 52.77(13) . . ?
O7 CD1 O2 96.37(15) 2_577 . ?
O3 CD1 O2 178.88(14) 1_455 . ?
N2 CD1 O2 81.30(15) 1_556 . ?
O4 CD1 O2 126.55(13) 1_455 . ?
N1 CD1 CD2 164.85(12) . 1_455 ?
O1 CD1 CD2 41.39(9) . 1_455 ?
O7 CD1 CD2 74.77(11) 2_577 1_455 ?
O3 CD1 CD2 87.48(10) 1_455 1_455 ?
N2 CD1 CD2 96.60(12) 1_556 1_455 ?
O4 CD1 CD2 41.19(9) 1_455 1_455 ?
O2 CD1 CD2 93.08(9) . 1_455 ?
O6 CD2 O6 180.00(5) 2_677 1_655 ?
O6 CD2 O4 90.94(16) 2_677 . ?
O6 CD2 O4 89.06(16) 1_655 . ?
O6 CD2 O4 89.06(16) 2_677 2_777 ?
O6 CD2 O4 90.94(16) 1_655 2_777 ?
O4 CD2 O4 180.0 . 2_777 ?
O6 CD2 O1 86.68(15) 2_677 2_677 ?
O6 CD2 O1 93.32(15) 1_655 2_677 ?
O4 CD2 O1 99.33(14) . 2_677 ?
O4 CD2 O1 80.67(14) 2_777 2_677 ?
O6 CD2 O1 93.32(15) 2_677 1_655 ?
O6 CD2 O1 86.68(15) 1_655 1_655 ?
O4 CD2 O1 80.67(14) . 1_655 ?
O4 CD2 O1 99.33(14) 2_777 1_655 ?
O1 CD2 O1 180.0 2_677 1_655 ?
O6 CD2 CD1 107.32(12) 2_677 2_677 ?
O6 CD2 CD1 72.68(12) 1_655 2_677 ?
O4 CD2 CD1 132.63(10) . 2_677 ?
O4 CD2 CD1 47.37(10) 2_777 2_677 ?
O1 CD2 CD1 41.36(10) 2_677 2_677 ?
O1 CD2 CD1 138.64(10) 1_655 2_677 ?
O6 CD2 CD1 72.68(12) 2_677 1_655 ?
O6 CD2 CD1 107.32(12) 1_655 1_655 ?
O4 CD2 CD1 47.37(10) . 1_655 ?
O4 CD2 CD1 132.63(10) 2_777 1_655 ?
O1 CD2 CD1 138.64(10) 2_677 1_655 ?
O1 CD2 CD1 41.36(10) 1_655 1_655 ?
CD1 CD2 CD1 180.0 2_677 1_655 ?
H1AA O1A H1AB 109.5 . . ?
H2AA O2A H2AB 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
O2 C1 C2 C3 17.8(8) . . . . ?
O1 C1 C2 C3 -164.6(5) . . . . ?
O2 C1 C2 C8 -163.4(5) . . . . ?
O1 C1 C2 C8 14.3(8) . . . . ?
C8 C2 C3 C4 -1.2(9) . . . . ?
C1 C2 C3 C4 177.7(5) . . . . ?
C2 C3 C4 C6 -0.6(9) . . . . ?
C2 C3 C4 C5 -178.2(5) . . . . ?
C3 C4 C5 O3 -12.1(8) . . . . ?
C6 C4 C5 O3 170.3(5) . . . . ?
C3 C4 C5 O4 169.5(5) . . . . ?
C6 C4 C5 O4 -8.1(8) . . . . ?
C3 C4 C6 C7 1.4(8) . . . . ?
C5 C4 C6 C7 179.0(5) . . . . ?
C4 C6 C7 O5 -179.6(5) . . . . ?
C4 C6 C7 C8 -0.5(9) . . . . ?
O5 C7 C8 C2 177.8(5) . . . . ?
C6 C7 C8 C2 -1.2(8) . . . . ?
C3 C2 C8 C7 2.1(8) . . . . ?
C1 C2 C8 C7 -176.7(5) . . . . ?
O5 C9 C10 C11 42.4(8) . . . . ?
O5 C9 C10 C15 -142.9(6) . . . . ?
C15 C10 C11 C12 0.4(9) . . . . ?
C9 C10 C11 C12 175.2(6) . . . . ?
C10 C11 C12 C13 -1.3(10) . . . . ?
C11 C12 C13 C14 0.3(10) . . . . ?
C12 C13 C14 C15 1.6(10) . . . . ?
C13 C14 C15 C10 -2.5(10) . . . . ?
C13 C14 C15 C16 172.9(6) . . . . ?
C11 C10 C15 C14 1.6(9) . . . . ?
C9 C10 C15 C14 -173.2(6) . . . . ?
C11 C10 C15 C16 -173.8(5) . . . . ?
C9 C10 C15 C16 11.4(9) . . . . ?
C14 C15 C16 O6 -91.6(7) . . . . ?
C10 C15 C16 O6 83.8(7) . . . . ?
C14 C15 C16 O7 86.8(8) . . . . ?
C10 C15 C16 O7 -97.7(7) . . . . ?
N1 C18 C19 C21 -0.7(10) . . . . ?
N1 C17 C20 C21 -0.3(9) . . . . ?
C18 C19 C21 C20 1.3(9) . . . . ?
C18 C19 C21 C22 -174.8(6) . . . . ?
C17 C20 C21 C19 -0.8(9) . . . . ?
C17 C20 C21 C22 175.1(5) . . . . ?
C19 C21 C22 C23 68.1(7) . . . . ?
C20 C21 C22 C23 -107.7(7) . . . . ?
C21 C22 C23 C24 -176.0(6) . . . . ?
C22 C23 C24 C25 178.2(5) . . . . ?
C23 C24 C25 C26 176.0(6) . . . . ?
C23 C24 C25 C27 -1.6(9) . . . . ?
C27 C25 C26 C29 1.6(9) . . . . ?
C24 C25 C26 C29 -176.2(6) . . . . ?
C26 C25 C27 C28 -0.4(9) . . . . ?
C24 C25 C27 C28 177.3(6) . . . . ?
C25 C27 C28 N2 -1.1(9) . . . . ?
C25 C26 C29 N2 -1.5(10) . . . . ?
C19 C18 N1 C17 -0.4(9) . . . . ?
C19 C18 N1 CD1 169.3(5) . . . . ?
C20 C17 N1 C18 0.9(9) . . . . ?
C20 C17 N1 CD1 -168.0(4) . . . . ?
C27 C28 N2 C29 1.2(8) . . . . ?
C27 C28 N2 CD1 -173.1(4) . . . 1_554 ?
C26 C29 N2 C28 0.1(9) . . . . ?
C26 C29 N2 CD1 174.3(5) . . . 1_554 ?
O2 C1 O1 CD1 18.3(6) . . . . ?
C2 C1 O1 CD1 -159.4(4) . . . . ?
O2 C1 O1 CD2 -140.0(11) . . . 1_455 ?
C2 C1 O1 CD2 42.3(16) . . . 1_455 ?
O1 C1 O2 CD1 -16.0(5) . . . . ?
C2 C1 O2 CD1 161.6(5) . . . . ?
O4 C5 O3 CD1 -3.6(6) . . . 1_655 ?
C4 C5 O3 CD1 178.1(4) . . . 1_655 ?
O3 C5 O4 CD2 91.7(7) . . . . ?
C4 C5 O4 CD2 -90.0(6) . . . . ?
O3 C5 O4 CD1 3.3(6) . . . 1_655 ?
C4 C5 O4 CD1 -178.4(5) . . . 1_655 ?
C8 C7 O5 C9 -9.9(8) . . . . ?
C6 C7 O5 C9 169.1(5) . . . . ?
C10 C9 O5 C7 88.5(6) . . . . ?
O7 C16 O6 CD2 7.0(11) . . . 1_455 ?
C15 C16 O6 CD2 -174.7(4) . . . 1_455 ?
O6 C16 O7 CD1 -22.4(9) . . . 2_577 ?
C15 C16 O7 CD1 159.4(4) . . . 2_577 ?

_refine_diff_density_max         1.588
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1527973'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Cd3 O20, 6(H2 O)'
_chemical_formula_sum            'C32 H40 Cd3 O26'
_chemical_formula_weight         1177.87

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.995(5)
_cell_length_b                   18.248(5)
_cell_length_c                   22.570(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4117(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    153
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.50

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.630
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32964
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.240
_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             7661
_reflns_number_gt                6666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.0508P)²+6.7770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7661
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 1.13441(7) 0.33706(3) 0.80164(3) 0.01637(17) Uani 1 1 d . . . . .
CD2 Cd -0.63832(7) -0.07283(3) 0.69635(3) 0.01476(16) Uani 1 1 d . . . . .
CD3 Cd 0.25863(6) 0.14195(3) 0.77340(3) 0.01461(16) Uani 1 1 d . . . . .
O19 O -0.5929(6) 0.0541(3) 0.7409(3) 0.0159(15) Uani 1 1 d . . . . .
O26 O 0.5784(6) 0.1933(3) 0.6194(3) 0.0131(13) Uani 1 1 d . . . . .
O8 O 1.0686(6) 0.2082(3) 0.7760(3) 0.0185(15) Uani 1 1 d . . . . .
O13 O 0.2152(6) 0.1397(3) 0.6622(3) 0.0203(15) Uani 1 1 d . . . . .
O14 O 0.1421(6) 0.0390(3) 0.8145(3) 0.0159(14) Uani 1 1 d . . . . .
O12 O 0.3444(6) 0.2216(3) 0.7073(3) 0.0168(14) Uani 1 1 d . . . . .
O15 O 0.2885(7) 0.0989(4) 0.8677(3) 0.0269(17) Uani 1 1 d . . . . .
O25 O -0.1049(6) 0.0623(3) 0.8993(3) 0.0198(15) Uani 1 1 d . . . . .
C7 C 0.7112(9) 0.0939(5) 0.6480(4) 0.014(2) Uani 1 1 d . . . . .
H7 H 0.652806 0.063462 0.627442 0.017 Uiso 1 1 calc R U . . .
C29 C -0.3951(8) 0.0751(4) 0.7989(4) 0.0133(18) Uani 1 1 d . . . . .
C27 C -0.3240(9) 0.1955(5) 0.8310(4) 0.0121(19) Uani 1 1 d . . . . .
C28 C -0.4084(9) 0.1513(5) 0.7969(4) 0.0144(19) Uani 1 1 d . . . . .
H28 H -0.473298 0.172647 0.772982 0.017 Uiso 1 1 calc R U . . .
C15 C 0.2988(9) 0.2408(5) 0.6045(4) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.8206(9) 0.0643(5) 0.6778(4) 0.016(2) Uani 1 1 d . . . . .
C17 C 0.2028(9) 0.0485(5) 0.8623(5) 0.019(2) Uani 1 1 d . . . . .
C18 C 0.1777(10) 0.0011(5) 0.9148(4) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.6894(9) 0.1700(5) 0.6492(4) 0.015(2) Uani 1 1 d . . . . .
C32 C -0.4887(9) 0.0270(4) 0.7637(4) 0.0116(19) Uani 1 1 d . . . . .
C22 C 0.0359(11) -0.0640(5) 0.9829(5) 0.028(3) Uani 1 1 d . . . . .
H22 H -0.048643 -0.080389 0.993850 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4149(11) 0.3208(5) 0.5384(5) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.492152 0.345628 0.527356 0.028 Uiso 1 1 calc R U . . .
C30 C -0.2946(9) 0.0443(5) 0.8328(4) 0.015(2) Uani 1 1 d . . . . .
H30 H -0.285050 -0.006344 0.833809 0.018 Uiso 1 1 calc R U . . .
C8 C 0.9764(9) 0.2347(5) 0.7433(4) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.9067(9) 0.1095(5) 0.7087(4) 0.015(2) Uani 1 1 d . . . . .
H3 H 0.978496 0.089370 0.729262 0.018 Uiso 1 1 calc R U . . .
C26 C -0.2243(9) 0.1639(5) 0.8645(4) 0.017(2) Uani 1 1 d . . . . .
H26 H -0.167157 0.193133 0.886805 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8865(9) 0.1852(5) 0.7093(4) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.2875(9) 0.1964(5) 0.6607(4) 0.017(2) Uani 1 1 d . . . . .
C23 C 0.0530(10) -0.0260(5) 0.9295(4) 0.020(2) Uani 1 1 d . . . . .
C9 C 0.5435(9) 0.2704(5) 0.6232(4) 0.016(2) Uani 1 1 d . . . . .
H9A H 0.613389 0.300310 0.605733 0.020 Uiso 1 1 calc R U . . .
H9B H 0.531821 0.284933 0.664169 0.020 Uiso 1 1 calc R U . . .
C24 C -0.0693(9) -0.0138(5) 0.8923(5) 0.019(2) Uani 1 1 d . . . . .
H24A H -0.050535 -0.024679 0.851077 0.023 Uiso 1 1 calc R U . . .
H24B H -0.141790 -0.045139 0.905554 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4150(9) 0.2795(4) 0.5896(4) 0.013(2) Uani 1 1 d . . . . .
C25 C -0.2091(9) 0.0874(5) 0.8648(4) 0.015(2) Uani 1 1 d . . . . .
C19 C 0.2850(11) -0.0130(7) 0.9537(5) 0.038(3) Uani 1 1 d . . . . .
H19 H 0.369140 0.005766 0.944836 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2998(10) 0.3260(6) 0.5026(5) 0.026(2) Uani 1 1 d . . . . .
H12 H 0.299894 0.355168 0.468823 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1893(12) 0.2879(6) 0.5182(5) 0.030(3) Uani 1 1 d . . . . .
H13 H 0.113490 0.290669 0.494448 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2684(12) -0.0537(7) 1.0043(5) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.341845 -0.065103 1.027830 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7765(9) 0.2160(5) 0.6784(4) 0.016(2) Uani 1 1 d . . . . .
H5 H 0.763255 0.266399 0.677890 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1453(12) -0.0772(6) 1.0197(5) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.133293 -0.102397 1.055157 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1862(10) 0.2448(5) 0.5689(4) 0.023(2) Uani 1 1 d . . . . .
H14 H 0.109258 0.218917 0.578778 0.027 Uiso 1 1 calc R U . . .
C31 C -0.3370(10) 0.2777(5) 0.8269(4) 0.018(2) Uani 1 1 d . . . . .
C1 C 0.8418(9) -0.0165(4) 0.6779(4) 0.015(2) Uani 1 1 d . . . . .
O16 O -0.4346(6) 0.3043(3) 0.7989(3) 0.0214(15) Uani 1 1 d . . . . .
O11 O 0.7582(6) -0.0589(3) 0.6553(3) 0.0205(15) Uani 1 1 d . . . . .
O17 O -0.2506(7) 0.3194(3) 0.8507(3) 0.0238(15) Uani 1 1 d . . . . .
O10 O 0.9455(6) -0.0412(3) 0.7036(3) 0.0187(15) Uani 1 1 d . . . . .
O24 O 1.2667(6) 0.3616(3) 0.7225(3) 0.0195(13) Uani 1 1 d . . . . .
H24C H 1.319934 0.396587 0.730990 0.029 Uiso 1 1 d R U . . .
H24D H 1.218138 0.374111 0.693100 0.029 Uiso 1 1 d R U . . .
O22 O -0.7712(6) -0.0944(3) 0.7765(3) 0.0197(14) Uani 1 1 d . . . . .
H22A H -0.839169 -0.122242 0.766908 0.030 Uiso 1 1 d R U . . .
H22B H -0.802690 -0.053248 0.790583 0.030 Uiso 1 1 d R U . . .
O20 O -0.4975(7) -0.0486(3) 0.6197(3) 0.0213(15) Uani 1 1 d . . . . .
H20A H -0.505157 -0.081775 0.593176 0.032 Uiso 1 1 d R U . . .
H20B H -0.416740 -0.047791 0.632275 0.032 Uiso 1 1 d R U . . .
O21 O -0.8108(6) -0.0091(3) 0.6538(3) 0.0188(15) Uani 1 1 d . . . . .
H21A H -0.806822 -0.013286 0.616239 0.028 Uiso 1 1 d R U . . .
H21B H -0.804165 0.036024 0.663183 0.028 Uiso 1 1 d R U . . .
O23 O 1.0117(7) 0.3196(4) 0.8848(3) 0.0267(17) Uani 1 1 d . . . . .
H23A H 1.024336 0.276364 0.897963 0.040 Uiso 1 1 d R U . . .
H23B H 0.929051 0.325119 0.876445 0.040 Uiso 1 1 d R U . . .
O18 O -0.4587(6) -0.0386(3) 0.7568(3) 0.0183(15) Uani 1 1 d . . . . .
O9 O 0.9608(6) 0.3034(3) 0.7395(3) 0.0238(17) Uani 1 1 d . . . . .
O27 O 1.3147(6) 0.2619(3) 0.8314(3) 0.0183(15) Uani 1 1 d . . . . .
O1W O 0.5274(11) 0.8767(4) 0.5126(3) 0.070(3) Uani 1 1 d G . . . .
H1WA H 0.557477 0.916023 0.497443 0.105 Uiso 1 1 d G U . . .
H1WB H 0.443466 0.874183 0.506893 0.105 Uiso 1 1 d G U . . .
O2W O 0.0809(17) 0.2490(8) 0.9851(6) 0.319(19) Uani 1 1 d G . . . .
H2WA H 0.006825 0.240562 0.967861 0.479 Uiso 1 1 d G U . . .
H2WB H 0.144535 0.244022 0.960451 0.479 Uiso 1 1 d G U . . .
O3W O 0.4832(19) 0.1267(6) 0.9567(6) 0.193(9) Uani 1 1 d G . . . .
H3WA H 0.567643 0.123060 0.953500 0.289 Uiso 1 1 d G U . . .
H3WB H 0.464074 0.148670 0.988860 0.289 Uiso 1 1 d G U . . .
O4W O 0.6730(10) 0.7534(5) 0.5508(3) 0.290(18) Uani 1 1 d G . . . .
H4WA H 0.635285 0.716083 0.535642 0.435 Uiso 1 1 d G U . . .
H4WB H 0.614446 0.780282 0.567322 0.435 Uiso 1 1 d G U . . .
O7W O 0.0339(12) 0.9357(6) 0.5564(5) 0.46(3) Uani 1 1 d G . . . .
H7WA H -0.043822 0.942905 0.542305 0.695 Uiso 1 1 d G U . . .
H7WB H 0.081328 0.973875 0.551444 0.695 Uiso 1 1 d G U . . .
O1 O 0.237(4) 0.1723(9) 0.0143(6) 0.54(4) Uani 1 1 d G . . . .
H1A H 0.187831 0.134408 0.015830 0.817 Uiso 1 1 d G U . . .
H1B H 0.302761 0.164408 -0.008730 0.817 Uiso 1 1 d G 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 O23 2.264(7) . ?
CD1 O24 2.268(6) . ?
CD1 O9 2.314(7) . ?
CD1 O27 2.361(6) . ?
CD1 O10 2.363(6) 4_756 ?
CD1 O11 2.388(6) 4_756 ?
CD1 O8 2.510(6) . ?
CD1 C1 2.722(8) 4_756 ?
CD2 O20 2.273(6) . ?
CD2 O22 2.278(6) . ?
CD2 O21 2.291(6) . ?
CD2 O18 2.340(6) . ?
CD2 O16 2.359(6) 4_446 ?
CD2 O17 2.496(6) 4_446 ?
CD2 O19 2.566(6) . ?
CD3 O12 2.252(6) . ?
CD3 O8 2.252(6) 1_455 ?
CD3 O15 2.289(7) . ?
CD3 O19 2.304(6) 1_655 ?
CD3 O14 2.397(6) . ?
CD3 O13 2.547(7) . ?
CD3 O27 2.612(6) 1_455 ?
O19 C32 1.263(10) . ?
O19 CD3 2.304(6) 1_455 ?
O26 C6 1.366(11) . ?
O26 C9 1.452(10) . ?
O8 C8 1.275(11) . ?
O8 CD3 2.252(6) 1_655 ?
O13 C16 1.262(11) . ?
O14 C17 1.251(12) . ?
O12 C16 1.281(11) . ?
O15 C17 1.263(11) . ?
O25 C25 1.379(11) . ?
O25 C24 1.442(10) . ?
C7 C2 1.393(13) . ?
C7 C6 1.405(13) . ?
C7 H7 0.9300 . ?
C29 C30 1.382(12) . ?
C29 C28 1.398(12) . ?
C29 C32 1.508(12) . ?
C27 C26 1.377(13) . ?
C27 C28 1.397(12) . ?
C27 C31 1.509(12) . ?
C28 H28 0.9300 . ?
C15 C14 1.385(13) . ?
C15 C10 1.401(13) . ?
C15 C16 1.511(13) . ?
C2 C3 1.380(13) . ?
C2 C1 1.489(12) . ?
C17 C18 1.488(14) . ?
C18 C23 1.381(14) . ?
C18 C19 1.410(14) . ?
C6 C5 1.376(13) . ?
C32 O18 1.243(10) . ?
C22 C21 1.394(16) . ?
C22 C23 1.401(13) . ?
C22 H22 0.9300 . ?
C11 C10 1.378(13) . ?
C11 C12 1.409(15) . ?
C11 H11 0.9300 . ?
C30 C25 1.367(13) . ?
C30 H30 0.9300 . ?
C8 O9 1.267(10) . ?
C8 C4 1.488(13) . ?
C3 C4 1.397(12) . ?
C3 H3 0.9300 . ?
C26 C25 1.405(13) . ?
C26 H26 0.9300 . ?
C4 C5 1.417(13) . ?
C23 C24 1.499(13) . ?
C9 C10 1.501(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C19 C20 1.372(16) . ?
C19 H19 0.9300 . ?
C12 C13 1.352(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(15) . ?
C13 H13 0.9300 . ?
C20 C21 1.349(17) . ?
C20 H20 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C14 H14 0.9300 . ?
C31 O16 1.259(11) . ?
C31 O17 1.270(11) . ?
C1 O11 1.249(11) . ?
C1 O10 1.269(11) . ?
C1 CD1 2.722(8) 4_746 ?
O16 CD2 2.359(6) 4_456 ?
O11 CD1 2.388(6) 4_746 ?
O17 CD2 2.496(6) 4_456 ?
O10 CD1 2.363(6) 4_746 ?
O24 H24C 0.8525 . ?
O24 H24D 0.8527 . ?
O22 H22A 0.8752 . ?
O22 H22B 0.8747 . ?
O20 H20A 0.8558 . ?
O20 H20B 0.8557 . ?
O21 H21A 0.8522 . ?
O21 H21B 0.8520 . ?
O23 H23A 0.8530 . ?
O23 H23B 0.8527 . ?
O27 CD3 2.612(6) 1_655 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8501 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8498 . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8499 . ?

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
O23 CD1 O24 175.3(2) . . ?
O23 CD1 O9 93.3(3) . . ?
O24 CD1 O9 90.7(2) . . ?
O23 CD1 O27 95.5(2) . . ?
O24 CD1 O27 83.9(2) . . ?
O9 CD1 O27 126.2(2) . . ?
O23 CD1 O10 89.4(3) . 4_756 ?
O24 CD1 O10 88.4(2) . 4_756 ?
O9 CD1 O10 88.1(2) . 4_756 ?
O27 CD1 O10 144.8(2) . 4_756 ?
O23 CD1 O11 91.0(2) . 4_756 ?
O24 CD1 O11 84.3(2) . 4_756 ?
O9 CD1 O11 142.6(2) . 4_756 ?
O27 CD1 O11 90.2(2) . 4_756 ?
O10 CD1 O11 54.9(2) 4_756 4_756 ?
O23 CD1 O8 85.3(2) . . ?
O24 CD1 O8 99.0(2) . . ?
O9 CD1 O8 54.2(2) . . ?
O27 CD1 O8 73.8(2) . . ?
O10 CD1 O8 141.3(2) 4_756 . ?
O11 CD1 O8 163.1(2) 4_756 . ?
O23 CD1 C1 92.6(3) . 4_756 ?
O24 CD1 C1 83.6(2) . 4_756 ?
O9 CD1 C1 115.4(2) . 4_756 ?
O27 CD1 C1 117.1(3) . 4_756 ?
O10 CD1 C1 27.8(2) 4_756 4_756 ?
O11 CD1 C1 27.3(2) 4_756 4_756 ?
O8 CD1 C1 169.1(2) . 4_756 ?
O20 CD2 O22 176.9(2) . . ?
O20 CD2 O21 92.8(2) . . ?
O22 CD2 O21 89.0(2) . . ?
O20 CD2 O18 85.2(2) . . ?
O22 CD2 O18 91.7(2) . . ?
O21 CD2 O18 133.3(2) . . ?
O20 CD2 O16 91.6(2) . 4_446 ?
O22 CD2 O16 88.8(2) . 4_446 ?
O21 CD2 O16 137.2(2) . 4_446 ?
O18 CD2 O16 89.4(2) . 4_446 ?
O20 CD2 O17 96.0(2) . 4_446 ?
O22 CD2 O17 86.7(2) . 4_446 ?
O21 CD2 O17 83.5(2) . 4_446 ?
O18 CD2 O17 143.1(2) . 4_446 ?
O16 CD2 O17 53.7(2) 4_446 4_446 ?
O20 CD2 O19 90.7(2) . . ?
O22 CD2 O19 87.0(2) . . ?
O21 CD2 O19 80.7(2) . . ?
O18 CD2 O19 52.75(19) . . ?
O16 CD2 O19 141.7(2) 4_446 . ?
O17 CD2 O19 163.1(2) 4_446 . ?
O12 CD3 O8 89.5(2) . 1_455 ?
O12 CD3 O15 142.0(2) . . ?
O8 CD3 O15 105.6(3) 1_455 . ?
O12 CD3 O19 89.6(2) . 1_655 ?
O8 CD3 O19 157.6(2) 1_455 1_655 ?
O15 CD3 O19 88.5(2) . 1_655 ?
O12 CD3 O14 161.3(2) . . ?
O8 CD3 O14 90.0(2) 1_455 . ?
O15 CD3 O14 55.6(2) . . ?
O19 CD3 O14 83.7(2) 1_655 . ?
O12 CD3 O13 54.8(2) . . ?
O8 CD3 O13 83.7(2) 1_455 . ?
O15 CD3 O13 158.9(2) . . ?
O19 CD3 O13 77.6(2) 1_655 . ?
O14 CD3 O13 106.6(2) . . ?
O12 CD3 O27 73.1(2) . 1_455 ?
O8 CD3 O27 73.6(2) 1_455 1_455 ?
O15 CD3 O27 78.1(2) . 1_455 ?
O19 CD3 O27 127.2(2) 1_655 1_455 ?
O14 CD3 O27 124.5(2) . 1_455 ?
O13 CD3 O27 123.0(2) . 1_455 ?
C32 O19 CD3 132.4(6) . 1_455 ?
C32 O19 CD2 87.2(5) . . ?
CD3 O19 CD2 129.7(3) 1_455 . ?
C6 O26 C9 117.9(7) . . ?
C8 O8 CD3 142.9(6) . 1_655 ?
C8 O8 CD1 88.1(5) . . ?
CD3 O8 CD1 106.7(2) 1_655 . ?
C16 O13 CD3 85.1(6) . . ?
C17 O14 CD3 89.4(5) . . ?
C16 O12 CD3 98.2(5) . . ?
C17 O15 CD3 94.1(6) . . ?
C25 O25 C24 116.4(7) . . ?
C2 C7 C6 119.7(9) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 C32 120.3(7) . . ?
C28 C29 C32 120.3(8) . . ?
C26 C27 C28 119.8(8) . . ?
C26 C27 C31 120.8(8) . . ?
C28 C27 C31 119.2(8) . . ?
C27 C28 C29 120.0(9) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C14 C15 C10 120.5(9) . . ?
C14 C15 C16 117.1(8) . . ?
C10 C15 C16 122.3(8) . . ?
C3 C2 C7 120.1(9) . . ?
C3 C2 C1 120.1(9) . . ?
C7 C2 C1 119.8(9) . . ?
O14 C17 O15 120.9(9) . . ?
O14 C17 C18 121.6(8) . . ?
O15 C17 C18 117.5(9) . . ?
C23 C18 C19 118.1(9) . . ?
C23 C18 C17 123.5(9) . . ?
C19 C18 C17 118.2(9) . . ?
O26 C6 C5 124.0(8) . . ?
O26 C6 C7 115.1(8) . . ?
C5 C6 C7 120.9(9) . . ?
O18 C32 O19 121.7(8) . . ?
O18 C32 C29 118.5(8) . . ?
O19 C32 C29 119.8(7) . . ?
C21 C22 C23 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C10 C11 C12 121.2(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C25 C30 C29 120.9(8) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
O9 C8 O8 120.2(8) . . ?
O9 C8 C4 119.4(9) . . ?
O8 C8 C4 120.4(8) . . ?
C2 C3 C4 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C27 C26 C25 119.8(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 C8 121.1(8) . . ?
C5 C4 C8 118.9(8) . . ?
O13 C16 O12 121.8(9) . . ?
O13 C16 C15 120.3(8) . . ?
O12 C16 C15 117.6(8) . . ?
C18 C23 C22 119.6(10) . . ?
C18 C23 C24 123.2(8) . . ?
C22 C23 C24 117.1(9) . . ?
O26 C9 C10 106.5(7) . . ?
O26 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
O26 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O25 C24 C23 106.5(8) . . ?
O25 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O25 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C11 C10 C15 118.4(9) . . ?
C11 C10 C9 119.0(8) . . ?
C15 C10 C9 122.2(8) . . ?
C30 C25 O25 125.5(8) . . ?
C30 C25 C26 120.0(8) . . ?
O25 C25 C26 114.5(8) . . ?
C20 C19 C18 121.7(11) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C13 C12 C11 118.8(10) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.6(10) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C21 C20 C19 119.8(11) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C6 C5 C4 119.0(8) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C20 C21 C22 120.4(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C15 C14 C13 119.3(10) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O16 C31 O17 120.6(8) . . ?
O16 C31 C27 118.7(8) . . ?
O17 C31 C27 120.7(8) . . ?
O11 C1 O10 120.8(8) . . ?
O11 C1 C2 121.2(8) . . ?
O10 C1 C2 118.0(8) . . ?
O11 C1 CD1 61.3(4) . 4_746 ?
O10 C1 CD1 60.2(4) . 4_746 ?
C2 C1 CD1 169.9(7) . 4_746 ?
C31 O16 CD2 96.0(5) . 4_456 ?
C1 O11 CD1 91.4(5) . 4_746 ?
C31 O17 CD2 89.4(5) . 4_456 ?
C1 O10 CD1 92.0(5) . 4_746 ?
CD1 O24 H24C 109.5 . . ?
CD1 O24 H24D 109.5 . . ?
H24C O24 H24D 109.3 . . ?
CD2 O22 H22A 110.9 . . ?
CD2 O22 H22B 110.5 . . ?
H22A O22 H22B 108.0 . . ?
CD2 O20 H20A 109.9 . . ?
CD2 O20 H20B 109.6 . . ?
H20A O20 H20B 109.1 . . ?
CD2 O21 H21A 109.6 . . ?
CD2 O21 H21B 109.1 . . ?
H21A O21 H21B 109.3 . . ?
CD1 O23 H23A 109.8 . . ?
CD1 O23 H23B 109.0 . . ?
H23A O23 H23B 109.3 . . ?
C32 O18 CD2 98.3(5) . . ?
C8 O9 CD1 97.4(6) . . ?
CD1 O27 CD3 100.4(2) . 1_655 ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
H1A O1 H1B 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
C26 C27 C28 C29 2.8(13) . . . . ?
C31 C27 C28 C29 178.1(8) . . . . ?
C30 C29 C28 C27 -2.7(13) . . . . ?
C32 C29 C28 C27 178.0(8) . . . . ?
C6 C7 C2 C3 0.4(13) . . . . ?
C6 C7 C2 C1 178.4(8) . . . . ?
CD3 O14 C17 O15 -1.5(9) . . . . ?
CD3 O14 C17 C18 178.7(8) . . . . ?
CD3 O15 C17 O14 1.6(9) . . . . ?
CD3 O15 C17 C18 -178.6(7) . . . . ?
O14 C17 C18 C23 -36.6(15) . . . . ?
O15 C17 C18 C23 143.6(10) . . . . ?
O14 C17 C18 C19 147.6(10) . . . . ?
O15 C17 C18 C19 -32.2(13) . . . . ?
C9 O26 C6 C5 -5.6(12) . . . . ?
C9 O26 C6 C7 174.8(8) . . . . ?
C2 C7 C6 O26 -179.0(7) . . . . ?
C2 C7 C6 C5 1.4(14) . . . . ?
CD3 O19 C32 O18 144.2(7) 1_455 . . . ?
CD2 O19 C32 O18 -1.1(8) . . . . ?
CD3 O19 C32 C29 -37.4(11) 1_455 . . . ?
CD2 O19 C32 C29 177.3(7) . . . . ?
C30 C29 C32 O18 -13.3(13) . . . . ?
C28 C29 C32 O18 166.0(8) . . . . ?
C30 C29 C32 O19 168.2(8) . . . . ?
C28 C29 C32 O19 -12.5(13) . . . . ?
C28 C29 C30 C25 0.6(14) . . . . ?
C32 C29 C30 C25 179.9(9) . . . . ?
CD3 O8 C8 O9 -116.4(9) 1_655 . . . ?
CD1 O8 C8 O9 -0.7(9) . . . . ?
CD3 O8 C8 C4 63.5(13) 1_655 . . . ?
CD1 O8 C8 C4 179.2(8) . . . . ?
C7 C2 C3 C4 -1.4(14) . . . . ?
C1 C2 C3 C4 -179.4(8) . . . . ?
C28 C27 C26 C25 -0.9(14) . . . . ?
C31 C27 C26 C25 -176.1(9) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C2 C3 C4 C8 178.7(8) . . . . ?
O9 C8 C4 C3 175.2(9) . . . . ?
O8 C8 C4 C3 -4.8(14) . . . . ?
O9 C8 C4 C5 -6.7(13) . . . . ?
O8 C8 C4 C5 173.4(8) . . . . ?
CD3 O13 C16 O12 3.2(8) . . . . ?
CD3 O13 C16 C15 -170.9(8) . . . . ?
CD3 O12 C16 O13 -3.6(9) . . . . ?
CD3 O12 C16 C15 170.6(7) . . . . ?
C14 C15 C16 O13 34.0(12) . . . . ?
C10 C15 C16 O13 -148.9(9) . . . . ?
C14 C15 C16 O12 -140.3(9) . . . . ?
C10 C15 C16 O12 36.8(12) . . . . ?
C19 C18 C23 C22 2.3(15) . . . . ?
C17 C18 C23 C22 -173.5(9) . . . . ?
C19 C18 C23 C24 179.1(10) . . . . ?
C17 C18 C23 C24 3.3(15) . . . . ?
C21 C22 C23 C18 -3.0(15) . . . . ?
C21 C22 C23 C24 -179.9(9) . . . . ?
C6 O26 C9 C10 -177.0(7) . . . . ?
C25 O25 C24 C23 174.7(7) . . . . ?
C18 C23 C24 O25 -71.7(12) . . . . ?
C22 C23 C24 O25 105.1(10) . . . . ?
C12 C11 C10 C15 1.9(14) . . . . ?
C12 C11 C10 C9 174.6(9) . . . . ?
C14 C15 C10 C11 -0.7(13) . . . . ?
C16 C15 C10 C11 -177.7(8) . . . . ?
C14 C15 C10 C9 -173.2(8) . . . . ?
C16 C15 C10 C9 9.8(13) . . . . ?
O26 C9 C10 C11 -114.2(9) . . . . ?
O26 C9 C10 C15 58.3(11) . . . . ?
C29 C30 C25 O25 -179.1(8) . . . . ?
C29 C30 C25 C26 1.3(14) . . . . ?
C24 O25 C25 C30 11.8(13) . . . . ?
C24 O25 C25 C26 -168.6(8) . . . . ?
C27 C26 C25 C30 -1.1(14) . . . . ?
C27 C26 C25 O25 179.2(8) . . . . ?
C23 C18 C19 C20 1.3(17) . . . . ?
C17 C18 C19 C20 177.3(11) . . . . ?
C10 C11 C12 C13 -1.9(15) . . . . ?
C11 C12 C13 C14 0.9(15) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
O26 C6 C5 C4 178.2(8) . . . . ?
C7 C6 C5 C4 -2.2(14) . . . . ?
C3 C4 C5 C6 1.3(13) . . . . ?
C8 C4 C5 C6 -176.9(8) . . . . ?
C19 C20 C21 C22 4(2) . . . . ?
C23 C22 C21 C20 -0.1(18) . . . . ?
C10 C15 C14 C13 -0.3(14) . . . . ?
C16 C15 C14 C13 176.9(8) . . . . ?
C12 C13 C14 C15 0.2(15) . . . . ?
C26 C27 C31 O16 -175.6(9) . . . . ?
C28 C27 C31 O16 9.2(13) . . . . ?
C26 C27 C31 O17 5.1(14) . . . . ?
C28 C27 C31 O17 -170.2(9) . . . . ?
C3 C2 C1 O11 172.9(9) . . . . ?
C7 C2 C1 O11 -5.1(13) . . . . ?
C3 C2 C1 O10 -4.8(13) . . . . ?
C7 C2 C1 O10 177.2(8) . . . . ?
C3 C2 C1 CD1 72(4) . . . 4_746 ?
C7 C2 C1 CD1 -106(4) . . . 4_746 ?
O17 C31 O16 CD2 6.5(10) . . . 4_456 ?
C27 C31 O16 CD2 -172.8(7) . . . 4_456 ?
O10 C1 O11 CD1 9.0(9) . . . 4_746 ?
C2 C1 O11 CD1 -168.6(8) . . . 4_746 ?
O16 C31 O17 CD2 -6.1(9) . . . 4_456 ?
C27 C31 O17 CD2 173.2(8) . . . 4_456 ?
O11 C1 O10 CD1 -9.1(9) . . . 4_746 ?
C2 C1 O10 CD1 168.6(7) . . . 4_746 ?
O19 C32 O18 CD2 1.2(9) . . . . ?
C29 C32 O18 CD2 -177.2(7) . . . . ?
O8 C8 O9 CD1 0.8(9) . . . . ?
C4 C8 O9 CD1 -179.2(7) . . . . ?

_refine_diff_density_max         1.257
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1527974'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H46 Cd3 N6 O16'
_chemical_formula_sum            'C62 H46 Cd3 N6 O16'
_chemical_formula_weight         1468.28

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.164(5)
_cell_length_b                   11.755(5)
_cell_length_c                   20.199(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.402(17)
_cell_angle_gamma                90
_cell_volume                     3310.2(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    156
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      25.50

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24013
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.240
_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             6170
_reflns_number_gt                4301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  ?
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6170
_refine_ls_number_parameters     386
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.003
_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 -0.08828(4) -0.00098(4) 0.88906(3) 0.01360(17) Uani 1 1 d . . . . .
CD2 Cd 0.500000 0.21012(6) 0.750000 0.0173(2) Uani 1 2 d S T P . .
O6 O 0.7098(4) 0.2662(4) 0.9211(3) 0.0294(13) Uani 1 1 d . . . . .
O2 O 0.0905(3) -0.0036(4) 0.7262(3) 0.0188(11) Uani 1 1 d . . . . .
O5 O 0.5598(4) 0.2090(4) 0.8801(3) 0.0272(12) Uani 1 1 d . . . . .
O7 O 0.4508(4) 0.1317(5) 1.0176(3) 0.0400(15) Uani 1 1 d . . . . .
O1 O 0.2260(3) 0.0510(4) 0.7337(2) 0.0201(11) Uani 1 1 d . . . . .
O3 O 0.0727(3) -0.0255(4) 0.9680(3) 0.0207(11) Uani 1 1 d . . . . .
O4 O 0.2008(3) 0.0261(4) 1.0766(2) 0.0202(11) Uani 1 1 d . . . . .
O1W O 0.3399(3) 0.2211(4) 0.7237(3) 0.0266(12) Uani 1 1 d . . . . .
H1WA H 0.326804 0.162281 0.741395 0.040 Uiso 1 1 d R U . . .
H1WB H 0.302091 0.224349 0.675339 0.040 Uiso 1 1 d R U . . .
N3 N 0.500000 0.0129(6) 0.750000 0.0192(19) Uani 1 2 d S T P . .
N2 N -0.0595(4) 0.1952(5) 0.9013(3) 0.0212(14) Uani 1 1 d . . . . .
C16 C 0.6437(6) 0.2337(6) 0.9313(4) 0.0229(17) Uani 1 1 d . U . . .
C15 C 0.6679(5) 0.2290(6) 1.0154(4) 0.0234(16) Uani 1 1 d . U . . .
C14 C 0.7596(5) 0.2608(6) 1.0715(4) 0.0275(17) Uani 1 1 d . U . . .
H14 H 0.803221 0.283477 1.056989 0.033 Uiso 1 1 calc R U . . .
C20 C -0.1067(6) 0.3726(6) 0.9293(4) 0.0298(18) Uani 1 1 d . U . . .
H20 H -0.136557 0.410235 0.952060 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7883(6) 0.2595(6) 1.1496(4) 0.0314(18) Uani 1 1 d . U . . .
H13 H 0.850710 0.278475 1.186718 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1003(6) 0.2552(6) 0.9318(4) 0.0290(19) Uani 1 1 d . U . . .
H19 H -0.126584 0.216170 0.956851 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7219(6) 0.2297(7) 1.1699(4) 0.0334(19) Uani 1 1 d . U . . .
H12 H 0.739110 0.230775 1.221347 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6317(6) 0.1987(7) 1.1159(4) 0.035(2) Uani 1 1 d . U . . .
H11 H 0.588516 0.178368 1.131415 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6013(5) 0.1962(7) 1.0373(4) 0.0292(18) Uani 1 1 d . U . . .
C9 C 0.5025(5) 0.1558(7) 0.9792(4) 0.0319(19) Uani 1 1 d . U . . .
H9A H 0.469324 0.213985 0.940568 0.038 Uiso 1 1 calc R U . . .
H9B H 0.506732 0.087799 0.953885 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3572(5) 0.0949(7) 0.9707(4) 0.0283(18) Uani 1 1 d . U . . .
C23 C -0.0208(6) 0.2529(6) 0.8676(5) 0.035(2) Uani 1 1 d . U . . .
H23 H 0.007436 0.212446 0.844604 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3055(5) 0.0734(6) 1.0068(4) 0.0229(16) Uani 1 1 d . U . . .
H4 H 0.334187 0.083128 1.059590 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3142(5) 0.0829(7) 0.8918(4) 0.0270(17) Uani 1 1 d . U . . .
H6 H 0.348592 0.098717 0.867384 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0734(5) 0.5559(6) 0.8892(4) 0.0216(16) Uani 1 1 d . U . . .
C1 C 0.2193(5) 0.0471(6) 0.8493(4) 0.0198(15) Uani 1 1 d . U . . .
C21 C -0.0686(5) 0.4331(6) 0.8929(4) 0.0210(16) Uani 1 1 d . U . . .
C3 C 0.2122(5) 0.0377(5) 0.9649(4) 0.0158(10) Uani 1 1 d . U . . .
C2 C 0.1676(5) 0.0257(5) 0.8859(4) 0.0175(15) Uani 1 1 d . U . . .
H2 H 0.103615 0.003602 0.857571 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1589(5) 0.0123(5) 1.0055(4) 0.0158(10) Uani 1 1 d . U . . .
C22 C -0.0203(6) 0.3711(7) 0.8646(5) 0.040(2) Uani 1 1 d . U . . .
H22 H 0.012252 0.408199 0.843904 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1759(5) 0.0302(5) 0.7638(4) 0.0170(15) Uani 1 1 d . U . . .
C25 C -0.1347(5) 0.6170(6) 0.9066(4) 0.0296(18) Uani 1 1 d . U . . .
H25 H -0.173903 0.577513 0.920038 0.036 Uiso 1 1 calc R U . . .
C26 C -0.0220(6) 0.6255(6) 0.8671(4) 0.0306(18) Uani 1 1 d . U . . .
H26 H 0.018902 0.591842 0.852959 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5813(5) -0.0472(6) 0.7782(4) 0.0237(17) Uani 1 1 d . U . . .
H27 H 0.638956 -0.007821 0.798192 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5838(5) -0.1624(6) 0.7791(4) 0.0267(17) Uani 1 1 d . U . . .
H28 H 0.642991 -0.198338 0.799680 0.032 Uiso 1 1 calc R U . . .
C29 C 0.500000 -0.2306(9) 0.750000 0.017(2) Uani 1 2 d S TU P . .
C30 C 0.500000 -0.3540(7) 0.750000 0.018(2) Uani 1 2 d S TU P . .
C31 C 0.5750(6) -0.4106(6) 0.8069(4) 0.0317(19) Uani 1 1 d . U . . .
H31 H 0.626880 -0.371720 0.845915 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5721(6) -0.5299(6) 0.8053(4) 0.0265(13) Uani 1 1 d . U . . .
H32 H 0.622759 -0.570011 0.844626 0.032 Uiso 1 1 calc R U . . .
N4 N 0.500000 -0.5870(7) 0.750000 0.0265(13) Uani 1 2 d S T P . .
C18 C -0.1381(5) 0.7338(6) 0.9043(4) 0.0262(17) Uani 1 1 d . U . . .
H18 H -0.179839 0.769953 0.916492 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0292(6) 0.7428(6) 0.8652(4) 0.0295(18) Uani 1 1 d . U . . .
H17 H 0.006140 0.784885 0.849132 0.035 Uiso 1 1 calc R U . . .
N1 N -0.0852(4) 0.7982(5) 0.8858(3) 0.0199(13) 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 O4 2.270(5) 3_557 ?
CD1 O3 2.279(5) . ?
CD1 O2 2.310(4) 2_556 ?
CD1 N2 2.341(6) . ?
CD1 N1 2.363(6) 1_545 ?
CD1 O1 2.427(5) 2_556 ?
CD1 C7 2.693(7) 2_556 ?
CD2 O5 2.296(4) 2_656 ?
CD2 O5 2.296(4) . ?
CD2 N3 2.318(7) . ?
CD2 O1W 2.367(5) . ?
CD2 O1W 2.367(5) 2_656 ?
CD2 N4 2.384(8) 1_565 ?
O6 C16 1.247(8) . ?
O2 C7 1.257(8) . ?
O2 CD1 2.310(4) 2_556 ?
O5 C16 1.254(9) . ?
O7 C5 1.387(8) . ?
O7 C9 1.427(8) . ?
O1 C7 1.259(8) . ?
O1 CD1 2.427(5) 2_556 ?
O3 C8 1.282(8) . ?
O4 C8 1.249(8) . ?
O4 CD1 2.270(5) 3_557 ?
O1W H1WA 0.8522 . ?
O1W H1WB 0.8520 . ?
N3 C27 1.339(8) . ?
N3 C27 1.339(8) 2_656 ?
N2 C19 1.313(9) . ?
N2 C23 1.322(9) . ?
C16 C15 1.539(9) . ?
C15 C14 1.386(10) . ?
C15 C10 1.409(10) . ?
C14 C13 1.400(10) . ?
C14 H14 0.9300 . ?
C20 C21 1.373(9) . ?
C20 C19 1.383(10) . ?
C20 H20 0.9300 . ?
C13 C12 1.374(10) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C12 C11 1.356(10) . ?
C12 H12 0.9300 . ?
C11 C10 1.405(9) . ?
C11 H11 0.9300 . ?
C10 C9 1.502(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C4 1.382(9) . ?
C5 C6 1.387(9) . ?
C23 C22 1.391(11) . ?
C23 H23 0.9300 . ?
C4 C3 1.370(9) . ?
C4 H4 0.9300 . ?
C6 C1 1.390(10) . ?
C6 H6 0.9300 . ?
C24 C26 1.393(10) . ?
C24 C25 1.405(9) . ?
C24 C21 1.445(10) . ?
C1 C2 1.391(9) . ?
C1 C7 1.512(9) . ?
C21 C22 1.384(10) . ?
C3 C2 1.387(9) . ?
C3 C8 1.490(9) . ?
C2 H2 0.9300 . ?
C22 H22 0.9300 . ?
C7 CD1 2.693(7) 2_556 ?
C25 C18 1.373(10) . ?
C25 H25 0.9300 . ?
C26 C17 1.382(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.355(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(9) . ?
C28 H28 0.9300 . ?
C29 C28 1.421(9) 2_656 ?
C29 C30 1.450(13) . ?
C30 C31 1.350(8) 2_656 ?
C30 C31 1.350(8) . ?
C31 C32 1.403(10) . ?
C31 H31 0.9300 . ?
C32 N4 1.319(8) . ?
C32 H32 0.9300 . ?
N4 C32 1.320(8) 2_656 ?
N4 CD2 2.384(8) 1_545 ?
C18 N1 1.329(9) . ?
C18 H18 0.9300 . ?
C17 N1 1.340(9) . ?
C17 H17 0.9300 . ?
N1 CD1 2.363(6) 1_565 ?

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 125.27(16) 3_557 . ?
O4 CD1 O2 134.44(17) 3_557 2_556 ?
O3 CD1 O2 97.64(17) . 2_556 ?
O4 CD1 N2 104.05(18) 3_557 . ?
O3 CD1 N2 87.43(19) . . ?
O2 CD1 N2 91.17(17) 2_556 . ?
O4 CD1 N1 84.84(18) 3_557 1_545 ?
O3 CD1 N1 82.00(18) . 1_545 ?
O2 CD1 N1 87.05(17) 2_556 1_545 ?
N2 CD1 N1 168.9(2) . 1_545 ?
O4 CD1 O1 83.27(16) 3_557 2_556 ?
O3 CD1 O1 151.44(16) . 2_556 ?
O2 CD1 O1 55.62(15) 2_556 2_556 ?
N2 CD1 O1 83.71(18) . 2_556 ?
N1 CD1 O1 104.13(17) 1_545 2_556 ?
O4 CD1 C7 109.31(19) 3_557 2_556 ?
O3 CD1 C7 124.80(19) . 2_556 ?
O2 CD1 C7 27.77(18) 2_556 2_556 ?
N2 CD1 C7 87.03(19) . 2_556 ?
N1 CD1 C7 96.33(19) 1_545 2_556 ?
O1 CD1 C7 27.85(17) 2_556 2_556 ?
O5 CD2 O5 179.3(3) 2_656 . ?
O5 CD2 N3 89.66(13) 2_656 . ?
O5 CD2 N3 89.66(13) . . ?
O5 CD2 O1W 87.97(17) 2_656 . ?
O5 CD2 O1W 92.06(17) . . ?
N3 CD2 O1W 93.11(12) . . ?
O5 CD2 O1W 92.06(17) 2_656 2_656 ?
O5 CD2 O1W 87.98(17) . 2_656 ?
N3 CD2 O1W 93.11(12) . 2_656 ?
O1W CD2 O1W 173.8(2) . 2_656 ?
O5 CD2 N4 90.34(13) 2_656 1_565 ?
O5 CD2 N4 90.34(13) . 1_565 ?
N3 CD2 N4 180.0 . 1_565 ?
O1W CD2 N4 86.89(12) . 1_565 ?
O1W CD2 N4 86.89(12) 2_656 1_565 ?
C7 O2 CD1 93.3(4) . 2_556 ?
C16 O5 CD2 126.5(4) . . ?
C5 O7 C9 115.2(5) . . ?
C7 O1 CD1 87.9(4) . 2_556 ?
C8 O3 CD1 152.1(4) . . ?
C8 O4 CD1 106.4(4) . 3_557 ?
CD2 O1W H1WA 109.7 . . ?
CD2 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 109.3 . . ?
C27 N3 C27 116.3(9) . 2_656 ?
C27 N3 CD2 121.8(4) . . ?
C27 N3 CD2 121.8(4) 2_656 . ?
C19 N2 C23 116.5(6) . . ?
C19 N2 CD1 117.3(5) . . ?
C23 N2 CD1 124.9(5) . . ?
O6 C16 O5 126.5(6) . . ?
O6 C16 C15 115.7(6) . . ?
O5 C16 C15 117.7(6) . . ?
C14 C15 C10 119.2(6) . . ?
C14 C15 C16 117.6(6) . . ?
C10 C15 C16 123.3(6) . . ?
C15 C14 C13 121.8(7) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C12 C13 C14 118.4(7) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
N2 C19 C20 124.4(7) . . ?
N2 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C11 C12 C13 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C11 C10 122.3(7) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C10 C15 117.6(7) . . ?
C11 C10 C9 121.0(6) . . ?
C15 C10 C9 121.4(6) . . ?
O7 C9 C10 108.8(6) . . ?
O7 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O7 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 O7 116.0(6) . . ?
C6 C5 O7 123.8(6) . . ?
N2 C23 C22 123.3(7) . . ?
N2 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C6 C1 119.7(6) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C26 C24 C25 113.0(7) . . ?
C26 C24 C21 125.3(6) . . ?
C25 C24 C21 121.7(6) . . ?
C6 C1 C2 119.9(6) . . ?
C6 C1 C7 118.3(6) . . ?
C2 C1 C7 121.7(6) . . ?
C20 C21 C22 116.6(7) . . ?
C20 C21 C24 121.1(6) . . ?
C22 C21 C24 122.1(7) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 C8 119.0(6) . . ?
C2 C3 C8 120.3(6) . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O4 C8 O3 121.3(6) . . ?
O4 C8 C3 118.6(6) . . ?
O3 C8 C3 120.1(6) . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
O2 C7 O1 123.2(6) . . ?
O2 C7 C1 117.8(6) . . ?
O1 C7 C1 119.1(6) . . ?
O2 C7 CD1 58.9(3) . 2_556 ?
O1 C7 CD1 64.3(3) . 2_556 ?
C1 C7 CD1 176.6(5) . 2_556 ?
C18 C25 C24 121.6(7) . . ?
C18 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C17 C26 C24 122.6(7) . . ?
C17 C26 H26 118.7 . . ?
C24 C26 H26 118.7 . . ?
N3 C27 C28 123.3(7) . . ?
N3 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 122.9(7) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C28 111.2(9) 2_656 . ?
C28 C29 C30 124.4(5) 2_656 . ?
C28 C29 C30 124.4(5) . . ?
C31 C30 C31 120.9(9) 2_656 . ?
C31 C30 C29 119.5(4) 2_656 . ?
C31 C30 C29 119.5(4) . . ?
C30 C31 C32 117.9(7) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
N4 C32 C31 122.2(7) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 N4 C32 118.8(9) . 2_656 ?
C32 N4 CD2 120.6(4) . 1_545 ?
C32 N4 CD2 120.6(4) 2_656 1_545 ?
N1 C18 C25 124.0(7) . . ?
N1 C18 H18 118.0 . . ?
C25 C18 H18 118.0 . . ?
N1 C17 C26 122.5(7) . . ?
N1 C17 H17 118.7 . . ?
C26 C17 H17 118.7 . . ?
C18 N1 C17 116.2(6) . . ?
C18 N1 CD1 122.4(5) . 1_565 ?
C17 N1 CD1 121.4(5) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
CD2 O5 C16 O6 1.9(10) . . . . ?
CD2 O5 C16 C15 179.0(4) . . . . ?
O6 C16 C15 C14 0.0(9) . . . . ?
O5 C16 C15 C14 -177.5(6) . . . . ?
O6 C16 C15 C10 178.8(7) . . . . ?
O5 C16 C15 C10 1.4(10) . . . . ?
C10 C15 C14 C13 1.0(11) . . . . ?
C16 C15 C14 C13 179.9(7) . . . . ?
C15 C14 C13 C12 -2.3(12) . . . . ?
C23 N2 C19 C20 1.4(12) . . . . ?
CD1 N2 C19 C20 -166.5(6) . . . . ?
C21 C20 C19 N2 0.0(13) . . . . ?
C14 C13 C12 C11 2.1(12) . . . . ?
C13 C12 C11 C10 -0.5(13) . . . . ?
C12 C11 C10 C15 -0.9(13) . . . . ?
C12 C11 C10 C9 176.8(8) . . . . ?
C14 C15 C10 C11 0.6(11) . . . . ?
C16 C15 C10 C11 -178.2(7) . . . . ?
C14 C15 C10 C9 -177.1(7) . . . . ?
C16 C15 C10 C9 4.0(12) . . . . ?
C5 O7 C9 C10 179.1(7) . . . . ?
C11 C10 C9 O7 3.9(11) . . . . ?
C15 C10 C9 O7 -178.5(7) . . . . ?
C9 O7 C5 C4 -178.7(7) . . . . ?
C9 O7 C5 C6 -0.9(11) . . . . ?
C19 N2 C23 C22 1.2(12) . . . . ?
CD1 N2 C23 C22 168.1(6) . . . . ?
C6 C5 C4 C3 1.4(12) . . . . ?
O7 C5 C4 C3 179.4(7) . . . . ?
C4 C5 C6 C1 -1.2(12) . . . . ?
O7 C5 C6 C1 -179.0(7) . . . . ?
C5 C6 C1 C2 1.3(11) . . . . ?
C5 C6 C1 C7 -177.5(7) . . . . ?
C19 C20 C21 C22 -3.9(11) . . . . ?
C19 C20 C21 C24 -179.7(7) . . . . ?
C26 C24 C21 C20 167.0(7) . . . . ?
C25 C24 C21 C20 -14.6(11) . . . . ?
C26 C24 C21 C22 -8.6(11) . . . . ?
C25 C24 C21 C22 169.7(7) . . . . ?
C5 C4 C3 C2 -1.8(11) . . . . ?
C5 C4 C3 C8 178.5(6) . . . . ?
C4 C3 C2 C1 1.9(10) . . . . ?
C8 C3 C2 C1 -178.4(6) . . . . ?
C6 C1 C2 C3 -1.6(10) . . . . ?
C7 C1 C2 C3 177.1(6) . . . . ?
CD1 O4 C8 O3 -9.1(7) 3_557 . . . ?
CD1 O4 C8 C3 172.5(4) 3_557 . . . ?
CD1 O3 C8 O4 103.1(9) . . . . ?
CD1 O3 C8 C3 -78.6(10) . . . . ?
C4 C3 C8 O4 1.1(9) . . . . ?
C2 C3 C8 O4 -178.7(6) . . . . ?
C4 C3 C8 O3 -177.3(6) . . . . ?
C2 C3 C8 O3 3.0(9) . . . . ?
C20 C21 C22 C23 6.3(12) . . . . ?
C24 C21 C22 C23 -177.9(7) . . . . ?
N2 C23 C22 C21 -5.2(14) . . . . ?
CD1 O2 C7 O1 -0.4(7) 2_556 . . . ?
CD1 O2 C7 C1 179.2(5) 2_556 . . . ?
CD1 O1 C7 O2 0.4(7) 2_556 . . . ?
CD1 O1 C7 C1 -179.2(6) 2_556 . . . ?
C6 C1 C7 O2 179.1(7) . . . . ?
C2 C1 C7 O2 0.4(10) . . . . ?
C6 C1 C7 O1 -1.3(10) . . . . ?
C2 C1 C7 O1 179.9(6) . . . . ?
C26 C24 C25 C18 -2.5(11) . . . . ?
C21 C24 C25 C18 178.9(7) . . . . ?
C25 C24 C26 C17 2.0(11) . . . . ?
C21 C24 C26 C17 -179.6(7) . . . . ?
C27 N3 C27 C28 0.0(5) 2_656 . . . ?
CD2 N3 C27 C28 180.0(5) . . . . ?
N3 C27 C28 C29 0.1(11) . . . . ?
C27 C28 C29 C28 0.0(5) . . . 2_656 ?
C27 C28 C29 C30 180.0(5) . . . . ?
C28 C29 C30 C31 31.9(5) 2_656 . . 2_656 ?
C28 C29 C30 C31 -148.1(5) . . . 2_656 ?
C28 C29 C30 C31 -148.1(5) 2_656 . . . ?
C28 C29 C30 C31 31.9(5) . . . . ?
C31 C30 C31 C32 -0.5(5) 2_656 . . . ?
C29 C30 C31 C32 179.5(5) . . . . ?
C30 C31 C32 N4 1.1(10) . . . . ?
C31 C32 N4 C32 -0.5(5) . . . 2_656 ?
C31 C32 N4 CD2 179.5(5) . . . 1_545 ?
C24 C25 C18 N1 0.1(12) . . . . ?
C24 C26 C17 N1 1.1(12) . . . . ?
C25 C18 N1 C17 3.0(11) . . . . ?
C25 C18 N1 CD1 -176.8(6) . . . 1_565 ?
C26 C17 N1 C18 -3.5(11) . . . . ?
C26 C17 N1 CD1 176.2(6) . . . 1_565 ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.169

