# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1570452'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_audit_creation_date             2017-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C176 H80 Cd10 O64)'
_chemical_formula_sum            'C88 H40 Cd5 O32'
_chemical_formula_weight         2171.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3011(10)
_cell_length_b                   18.6188(12)
_cell_length_c                   27.6436(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.2350(10)
_cell_angle_gamma                90
_cell_volume                     7724.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.313
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.8145.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11564
_reflns_number_total             17521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         17521
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1262P)²+23.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C24, C43, O12, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C43 \\sim O12 \\sim O11: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
4.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C36(H36), C16(H16), C3(H3), C1(H1), C5(H5), C38(H38), C14(H14),
 C33(H33), C27(H27), C18(H18), C34(H34), C31(H31), C23(H23), C12(H12), C11(H11),
  C30(H30), C25(H25), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.000000 0.000000 0.000000 0.02611(16) Uani 1 2 d S T P . .
Cd02 Cd 0.16329(3) -0.05863(2) 0.10411(2) 0.03374(15) Uani 1 1 d . . . . .
Cd03 Cd 0.90692(3) 0.46760(3) 0.05503(2) 0.04231(17) Uani 1 1 d . . . . .
O16 O -0.0116(3) 0.0749(2) -0.06740(17) 0.0282(9) Uani 1 1 d . . . . .
O1 O 0.0483(3) 0.0912(2) 0.05059(19) 0.0380(11) Uani 1 1 d . . . . .
O4 O 0.0557(3) 0.4277(2) 0.0729(2) 0.0485(14) Uani 1 1 d . . . . .
O10 O 0.8576(3) 0.0257(3) 0.0096(2) 0.0447(13) Uani 1 1 d . . . . .
O14 O 0.0356(3) 0.4147(3) -0.0575(2) 0.0448(13) Uani 1 1 d . . . . .
O15 O -0.0912(3) 0.1728(2) -0.0905(2) 0.0477(14) Uani 1 1 d . . . . .
O2 O 0.1746(3) 0.0585(3) 0.1000(2) 0.0485(13) Uani 1 1 d . . . . .
O3 O -0.0462(3) 0.3445(2) 0.0524(2) 0.0500(14) Uani 1 1 d . . . . .
O8 O 0.7835(3) 0.4126(3) 0.0795(2) 0.0456(12) Uani 1 1 d . . . . .
O6 O 0.8559(4) 0.4419(3) 0.3130(2) 0.0553(15) Uani 1 1 d . . . . .
O5 O 0.7263(3) 0.4082(3) 0.3297(2) 0.0524(14) Uani 1 1 d . . . . .
O9 O 0.7535(4) 0.0776(3) -0.0481(2) 0.0581(15) Uani 1 1 d . . . . .
O7 O 0.8879(4) 0.4584(3) 0.1375(2) 0.0570(15) Uani 1 1 d . . . . .
O13 O 0.1797(4) 0.4275(3) -0.0353(3) 0.0577(16) Uani 1 1 d . . . . .
C40 C 0.1447(4) 0.1605(4) -0.0403(3) 0.0360(15) Uani 1 1 d . . . . .
H40 H 0.151654 0.109798 -0.038758 0.043 Uiso 1 1 calc R . . . .
C41 C -0.0185(4) 0.1442(3) -0.0711(3) 0.0349(15) Uani 1 1 d . . . . .
C21 C 0.1206(4) 0.1028(3) 0.0790(3) 0.0322(15) Uani 1 1 d . . . . .
C36 C 0.2065(4) 0.2778(3) -0.0293(3) 0.0439(19) Uani 1 1 d . . . . .
H36 H 0.256260 0.308779 -0.020075 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7417(5) 0.4026(4) 0.2446(3) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.0355(4) 0.3647(4) 0.0672(3) 0.0373(16) Uani 1 1 d . . . . .
C16 C 0.7936(5) 0.4206(4) 0.2114(3) 0.0485(19) Uani 1 1 d . . . . .
H16 H 0.851042 0.441109 0.221972 0.058 Uiso 1 1 calc R . . . .
C3 C 0.2314(4) 0.2029(3) 0.1066(3) 0.0340(15) Uani 1 1 d . . . . .
H3 H 0.274822 0.166541 0.116195 0.041 Uiso 1 1 calc R . . . .
C2 C 0.1450(4) 0.1819(3) 0.0862(3) 0.0338(15) Uani 1 1 d . . . . .
C35 C 0.2199(5) 0.2050(4) -0.0269(3) 0.0411(17) Uani 1 1 d . . . . .
C6 C 0.1031(4) 0.3068(3) 0.0801(3) 0.0345(15) Uani 1 1 d . . . . .
C1 C 0.0804(4) 0.2355(3) 0.0730(3) 0.0332(15) Uani 1 1 d . . . . .
H1 H 0.020746 0.222546 0.059052 0.040 Uiso 1 1 calc R . . . .
C28 C 0.7203(4) 0.0550(4) 0.0302(3) 0.0418(18) Uani 1 1 d . . . . .
C4 C 0.2573(4) 0.2729(3) 0.1135(3) 0.0384(16) Uani 1 1 d . . . . .
C5 C 0.1893(4) 0.3254(3) 0.0989(3) 0.0380(16) Uani 1 1 d . . . . .
H5 H 0.204491 0.374821 0.102477 0.046 Uiso 1 1 calc R . . . .
C20 C 0.7773(5) 0.4176(4) 0.3011(3) 0.0476(19) Uani 1 1 d . . . . .
C7 C 0.3516(5) 0.2948(4) 0.1320(3) 0.0441(18) Uani 1 1 d . . . . .
C44 C 0.7833(4) 0.0520(3) -0.0053(3) 0.0380(16) Uani 1 1 d . . . . .
C38 C 0.0489(4) 0.2634(3) -0.0586(3) 0.0335(15) Uani 1 1 d . . . . .
H38 H -0.008626 0.283346 -0.069905 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6576(5) 0.3760(5) 0.2307(3) 0.0492(19) Uani 1 1 d . . . . .
H14 H 0.623383 0.364095 0.254759 0.059 Uiso 1 1 calc R . . . .
C37 C 0.1220(4) 0.3081(3) -0.0449(3) 0.0367(17) Uani 1 1 d . . . . .
C39 C 0.0600(4) 0.1901(3) -0.0557(3) 0.0295(14) Uani 1 1 d . . . . .
C42 C 0.1120(5) 0.3872(3) -0.0452(3) 0.0395(17) Uani 1 1 d . . . . .
C33 C 0.3221(5) 0.1132(4) 0.0193(3) 0.0444(18) Uani 1 1 d . . . . .
H33 H 0.271368 0.089647 0.026915 0.053 Uiso 1 1 calc R . . . .
C27 C 0.6346(4) 0.0863(4) 0.0153(3) 0.0373(16) Uani 1 1 d . . . . .
H27 H 0.619606 0.107144 -0.016602 0.045 Uiso 1 1 calc R . . . .
C32 C 0.3109(5) 0.1747(3) -0.0089(3) 0.0405(17) Uani 1 1 d . . . . .
C18 C 0.6761(5) 0.3798(5) 0.1469(3) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.654457 0.369177 0.113070 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6225(5) 0.3664(4) 0.1809(3) 0.0477(19) Uani 1 1 d . . . . .
C10 C 0.5282(5) 0.3389(5) 0.1642(3) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.8141(5) 0.4280(4) 0.1238(3) 0.0444(18) Uani 1 1 d . . . . .
C17 C 0.7597(6) 0.4081(4) 0.1613(3) 0.052(2) Uani 1 1 d . . . . .
C26 C 0.5746(5) 0.0877(4) 0.0440(3) 0.0468(19) Uani 1 1 d . . . . .
C34 C 0.4080(5) 0.0846(4) 0.0372(3) 0.0458(18) Uani 1 1 d . . . . .
H34 H 0.413763 0.041481 0.055891 0.055 Uiso 1 1 calc R . . . .
C29 C 0.4842(4) 0.1182(4) 0.0280(3) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.3866(4) 0.2098(4) -0.0193(4) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.379249 0.251661 -0.039276 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7409(6) 0.0281(5) 0.0756(4) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.796920 0.005317 0.085928 0.079 Uiso 1 1 calc R . . . .
C12 C 0.4172(5) 0.2630(5) 0.1163(4) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.403651 0.225104 0.093082 0.075 Uiso 1 1 calc R . . . .
C11 C 0.5048(6) 0.2823(6) 0.1322(4) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.550155 0.256033 0.120896 0.088 Uiso 1 1 calc R . . . .
C30 C 0.4725(5) 0.1840(5) -0.0006(4) 0.070(3) Uani 1 1 d . . . . .
H30 H 0.522998 0.209557 -0.006686 0.085 Uiso 1 1 calc R . . . .
C25 C 0.5967(6) 0.0615(6) 0.0944(4) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.556428 0.063561 0.116509 0.093 Uiso 1 1 calc R . . . .
C9 C 0.4631(7) 0.3652(7) 0.1865(5) 0.100(5) Uani 1 1 d . . . . .
H9 H 0.479652 0.395759 0.214294 0.120 Uiso 1 1 calc R . . . .
C8 C 0.3700(7) 0.3487(8) 0.1696(5) 0.111(5) Uani 1 1 d . . . . .
H8 H 0.324157 0.371882 0.182470 0.133 Uiso 1 1 calc R . . . .
O12 O 0.6526(7) -0.0043(8) 0.1855(4) 0.147(3) Uani 1 1 d . U . . .
C24 C 0.6840(9) 0.0324(11) 0.1075(5) 0.126(3) Uani 1 1 d . U . . .
O11 O 0.7768(7) -0.0335(8) 0.1687(4) 0.155(4) Uani 1 1 d . U . . .
C43 C 0.7060(10) -0.0053(11) 0.1561(6) 0.136(3) 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
Cd01 O16 2.306(4) . ?
Cd01 O16 2.306(4) 3 ?
Cd01 O1 2.232(4) . ?
Cd01 O1 2.232(4) 3 ?
Cd01 O10 2.297(4) 3_655 ?
Cd01 O10 2.297(4) 1_455 ?
Cd02 O16 2.365(4) 3 ?
Cd02 O15 2.390(5) 3 ?
Cd02 O2 2.193(5) . ?
Cd02 O6 2.366(6) 2_645 ?
Cd02 O5 2.320(5) 2_645 ?
Cd02 O9 2.218(6) 3_655 ?
Cd02 C41 2.738(6) 3 ?
Cd02 C20 2.638(8) 2_645 ?
Cd03 O4 2.353(5) 1_655 ?
Cd03 O14 2.358(5) 3_665 ?
Cd03 O3 2.407(5) 1_655 ?
Cd03 O8 2.360(5) . ?
Cd03 O7 2.360(6) . ?
Cd03 O13 2.363(5) 3_665 ?
Cd03 C22 2.720(6) 1_655 ?
Cd03 C42 2.727(6) 3_665 ?
Cd03 C19 2.689(8) . ?
O16 C41 1.298(7) . ?
O1 C21 1.244(7) . ?
O4 C22 1.215(8) . ?
O10 C44 1.232(8) . ?
O14 C42 1.260(8) . ?
O15 C41 1.256(8) . ?
O2 C21 1.230(8) . ?
O3 C22 1.292(8) . ?
O8 C19 1.256(10) . ?
O6 C20 1.268(9) . ?
O5 C20 1.226(10) . ?
O9 C44 1.273(10) . ?
O7 C19 1.255(9) . ?
O13 C42 1.264(9) . ?
C40 H40 0.9500 . ?
C40 C35 1.407(9) . ?
C40 C39 1.396(8) . ?
C41 C39 1.467(8) . ?
C21 C2 1.523(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.371(9) . ?
C36 C37 1.398(9) . ?
C15 C16 1.368(12) . ?
C15 C20 1.575(11) . ?
C15 C14 1.363(10) . ?
C22 C6 1.488(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(8) . ?
C3 C4 1.364(9) . ?
C2 C1 1.402(9) . ?
C35 C32 1.495(10) . ?
C6 C1 1.377(9) . ?
C6 C5 1.364(9) . ?
C1 H1 0.9500 . ?
C28 C44 1.505(11) . ?
C28 C27 1.421(9) . ?
C28 C23 1.331(13) . ?
C4 C5 1.428(9) . ?
C4 C7 1.491(9) . ?
C5 H5 0.9500 . ?
C7 C12 1.309(11) . ?
C7 C8 1.433(13) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(9) . ?
C38 C39 1.377(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(11) . ?
C37 C42 1.480(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(10) . ?
C33 C34 1.416(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.325(10) . ?
C32 C31 1.407(10) . ?
C18 H18 0.9500 . ?
C18 C13 1.386(11) . ?
C18 C17 1.369(11) . ?
C13 C10 1.517(10) . ?
C10 C11 1.376(12) . ?
C10 C9 1.361(13) . ?
C19 C17 1.495(11) . ?
C26 C29 1.481(9) . ?
C26 C25 1.452(14) . ?
C34 H34 0.9500 . ?
C34 C29 1.389(10) . ?
C29 C30 1.450(12) . ?
C31 H31 0.9500 . ?
C31 C30 1.400(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(11) . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.422(15) . ?
C9 H9 0.9500 . ?
C9 C8 1.444(13) . ?
C8 H8 0.9500 . ?
O12 C43 1.262(16) . ?
C24 C43 1.49(2) . ?
O11 C43 1.192(16) . ?

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
O16 Cd01 O16 180.0 3 . ?
O1 Cd01 O16 90.58(17) . . ?
O1 Cd01 O16 89.42(17) 3 . ?
O1 Cd01 O16 89.42(17) . 3 ?
O1 Cd01 O16 90.58(17) 3 3 ?
O1 Cd01 O1 180.0 . 3 ?
O1 Cd01 O10 88.53(17) . 1_455 ?
O1 Cd01 O10 88.53(17) 3 3_655 ?
O1 Cd01 O10 91.47(17) 3 1_455 ?
O1 Cd01 O10 91.47(17) . 3_655 ?
O10 Cd01 O16 92.44(17) 1_455 . ?
O10 Cd01 O16 87.56(17) 1_455 3 ?
O10 Cd01 O16 92.44(17) 3_655 3 ?
O10 Cd01 O16 87.56(17) 3_655 . ?
O10 Cd01 O10 180.0(3) 3_655 1_455 ?
O16 Cd02 O15 55.56(14) 3 3 ?
O16 Cd02 O6 96.84(17) 3 2_645 ?
O16 Cd02 C41 28.28(16) 3 3 ?
O16 Cd02 C20 121.6(2) 3 2_645 ?
O15 Cd02 C41 27.28(17) 3 3 ?
O15 Cd02 C20 93.8(2) 3 2_645 ?
O2 Cd02 O16 100.71(16) . 3 ?
O2 Cd02 O15 156.21(17) . 3 ?
O2 Cd02 O6 94.1(2) . 2_645 ?
O2 Cd02 O5 104.6(2) . 2_645 ?
O2 Cd02 O9 93.5(2) . 3_655 ?
O2 Cd02 C41 128.96(19) . 3 ?
O2 Cd02 C20 101.7(2) . 2_645 ?
O6 Cd02 O15 90.9(2) 2_645 3 ?
O6 Cd02 C41 94.6(2) 2_645 3 ?
O6 Cd02 C20 28.7(2) 2_645 2_645 ?
O5 Cd02 O16 143.88(18) 2_645 3 ?
O5 Cd02 O15 97.5(2) 2_645 3 ?
O5 Cd02 O6 56.36(18) 2_645 2_645 ?
O5 Cd02 C41 121.7(2) 2_645 3 ?
O5 Cd02 C20 27.7(2) 2_645 2_645 ?
O9 Cd02 O16 109.2(2) 3_655 3 ?
O9 Cd02 O15 93.3(2) 3_655 3 ?
O9 Cd02 O6 150.9(2) 3_655 2_645 ?
O9 Cd02 O5 94.6(2) 3_655 2_645 ?
O9 Cd02 C41 102.2(2) 3_655 3 ?
O9 Cd02 C20 122.2(2) 3_655 2_645 ?
C20 Cd02 C41 109.5(2) 2_645 3 ?
O4 Cd03 O14 87.01(16) 1_655 3_665 ?
O4 Cd03 O3 54.81(16) 1_655 1_655 ?
O4 Cd03 O8 126.74(18) 1_655 . ?
O4 Cd03 O7 94.1(2) 1_655 . ?
O4 Cd03 O13 141.73(16) 1_655 3_665 ?
O4 Cd03 C22 26.48(18) 1_655 1_655 ?
O4 Cd03 C42 114.44(18) 1_655 3_665 ?
O4 Cd03 C19 112.8(2) 1_655 . ?
O14 Cd03 O3 140.76(16) 3_665 1_655 ?
O14 Cd03 O8 135.19(17) 3_665 . ?
O14 Cd03 O7 98.9(2) 3_665 . ?
O14 Cd03 O13 55.06(17) 3_665 3_665 ?
O14 Cd03 C22 113.27(18) 3_665 1_655 ?
O14 Cd03 C42 27.49(18) 3_665 3_665 ?
O14 Cd03 C19 118.7(2) 3_665 . ?
O3 Cd03 C22 28.37(18) 1_655 1_655 ?
O3 Cd03 C42 165.35(19) 1_655 3_665 ?
O3 Cd03 C19 87.8(2) 1_655 . ?
O8 Cd03 O3 81.71(17) . 1_655 ?
O8 Cd03 O13 88.89(18) . 3_665 ?
O8 Cd03 C22 105.00(19) . 1_655 ?
O8 Cd03 C42 112.52(19) . 3_665 ?
O8 Cd03 C19 27.8(2) . . ?
O7 Cd03 O3 93.1(2) . 1_655 ?
O7 Cd03 O8 55.63(19) . . ?
O7 Cd03 O13 96.6(2) . 3_665 ?
O7 Cd03 C22 92.9(2) . 1_655 ?
O7 Cd03 C42 97.9(2) . 3_665 ?
O7 Cd03 C19 27.8(2) . . ?
O13 Cd03 O3 159.5(2) 3_665 1_655 ?
O13 Cd03 C22 166.0(2) 3_665 1_655 ?
O13 Cd03 C42 27.59(19) 3_665 3_665 ?
O13 Cd03 C19 92.3(2) 3_665 . ?
C22 Cd03 C42 140.5(2) 1_655 3_665 ?
C19 Cd03 C22 100.8(2) . 1_655 ?
C19 Cd03 C42 106.4(2) . 3_665 ?
Cd01 O16 Cd02 100.59(15) . 3 ?
C41 O16 Cd01 131.1(4) . . ?
C41 O16 Cd02 92.0(4) . 3 ?
C21 O1 Cd01 132.2(4) . . ?
C22 O4 Cd03 93.8(4) . 1_455 ?
C44 O10 Cd01 151.3(5) . 1_655 ?
C42 O14 Cd03 92.8(4) . 3_665 ?
C41 O15 Cd02 92.0(4) . 3 ?
C21 O2 Cd02 129.7(4) . . ?
C22 O3 Cd03 89.4(4) . 1_455 ?
C19 O8 Cd03 90.8(4) . . ?
C20 O6 Cd02 87.7(5) . 2_655 ?
C20 O5 Cd02 90.8(4) . 2_655 ?
C44 O9 Cd02 115.9(4) . 3_655 ?
C19 O7 Cd03 90.8(5) . . ?
C42 O13 Cd03 92.4(4) . 3_665 ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C35 120.7(6) . . ?
O16 C41 Cd02 59.7(3) . 3 ?
O16 C41 C39 120.4(6) . . ?
O15 C41 Cd02 60.7(3) . 3 ?
O15 C41 O16 120.4(6) . . ?
O15 C41 C39 119.0(6) . . ?
C39 C41 Cd02 177.4(5) . 3 ?
O1 C21 C2 114.6(6) . . ?
O2 C21 O1 128.0(6) . . ?
O2 C21 C2 117.4(5) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.3(6) . . ?
C37 C36 H36 118.8 . . ?
C16 C15 C20 119.2(7) . . ?
C14 C15 C16 122.6(8) . . ?
C14 C15 C20 118.0(8) . . ?
O4 C22 Cd03 59.7(4) . 1_455 ?
O4 C22 O3 121.8(6) . . ?
O4 C22 C6 121.3(6) . . ?
O3 C22 Cd03 62.2(3) . 1_455 ?
O3 C22 C6 116.8(6) . . ?
C6 C22 Cd03 172.9(5) . 1_455 ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(7) . . ?
C17 C16 H16 120.9 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 123.7(6) . . ?
C3 C2 C21 121.1(6) . . ?
C3 C2 C1 118.2(6) . . ?
C1 C2 C21 120.7(5) . . ?
C40 C35 C32 121.7(6) . . ?
C36 C35 C40 117.5(6) . . ?
C36 C35 C32 120.7(6) . . ?
C1 C6 C22 121.3(6) . . ?
C5 C6 C22 118.9(6) . . ?
C5 C6 C1 119.8(6) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 C2 120.2(6) . . ?
C6 C1 H1 119.9 . . ?
C27 C28 C44 120.0(7) . . ?
C23 C28 C44 122.5(7) . . ?
C23 C28 C27 117.5(8) . . ?
C3 C4 C5 116.0(6) . . ?
C3 C4 C7 123.1(6) . . ?
C5 C4 C7 120.9(6) . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O6 C20 Cd02 63.6(4) . 2_655 ?
O6 C20 C15 116.6(8) . . ?
O5 C20 Cd02 61.5(4) . 2_655 ?
O5 C20 O6 125.0(8) . . ?
O5 C20 C15 118.2(7) . . ?
C15 C20 Cd02 179.5(6) . 2_655 ?
C12 C7 C4 121.1(7) . . ?
C12 C7 C8 120.1(7) . . ?
C8 C7 C4 118.7(7) . . ?
O10 C44 O9 127.0(7) . . ?
O10 C44 C28 117.4(7) . . ?
O9 C44 C28 115.5(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C37 119.7(6) . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.3(8) . . ?
C13 C14 H14 120.4 . . ?
C36 C37 C42 119.4(6) . . ?
C38 C37 C36 119.3(6) . . ?
C38 C37 C42 121.2(6) . . ?
C40 C39 C41 121.2(5) . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 C41 118.4(5) . . ?
O14 C42 Cd03 59.7(3) . 3_665 ?
O14 C42 C37 119.6(6) . . ?
O13 C42 Cd03 60.0(3) . 3_665 ?
O13 C42 O14 119.6(6) . . ?
O13 C42 C37 120.7(6) . . ?
C37 C42 Cd03 174.5(6) . 3_665 ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(7) . . ?
C34 C33 H33 119.5 . . ?
C28 C27 H27 118.5 . . ?
C26 C27 C28 122.9(8) . . ?
C26 C27 H27 118.5 . . ?
C33 C32 C35 120.5(6) . . ?
C33 C32 C31 119.0(7) . . ?
C31 C32 C35 120.5(6) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C13 121.0(8) . . ?
C14 C13 C10 120.5(7) . . ?
C18 C13 C14 119.0(7) . . ?
C18 C13 C10 120.5(7) . . ?
C11 C10 C13 124.6(8) . . ?
C9 C10 C13 118.4(7) . . ?
C9 C10 C11 116.5(8) . . ?
O8 C19 Cd03 61.4(4) . . ?
O8 C19 O7 122.7(7) . . ?
O8 C19 C17 117.9(7) . . ?
O7 C19 Cd03 61.4(4) . . ?
O7 C19 C17 119.5(8) . . ?
C17 C19 Cd03 177.7(6) . . ?
C16 C17 C19 119.7(7) . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 C19 120.5(8) . . ?
C27 C26 C29 123.0(8) . . ?
C27 C26 C25 120.6(7) . . ?
C25 C26 C29 116.4(7) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 C33 121.5(7) . . ?
C29 C34 H34 119.3 . . ?
C34 C29 C26 122.7(7) . . ?
C34 C29 C30 117.5(6) . . ?
C30 C29 C26 119.7(7) . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.1(8) . . ?
C30 C31 H31 119.4 . . ?
C28 C23 H23 119.0 . . ?
C24 C23 C28 121.9(9) . . ?
C24 C23 H23 119.0 . . ?
C7 C12 H12 118.7 . . ?
C7 C12 C11 122.7(8) . . ?
C11 C12 H12 118.7 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.3(9) . . ?
C12 C11 H11 119.3 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C26 C25 H25 123.0 . . ?
C26 C25 C24 113.9(10) . . ?
C24 C25 H25 123.0 . . ?
C10 C9 H9 118.7 . . ?
C10 C9 C8 122.6(9) . . ?
C8 C9 H9 118.7 . . ?
C7 C8 C9 115.2(9) . . ?
C7 C8 H8 122.4 . . ?
C9 C8 H8 122.4 . . ?
C23 C24 C25 123.0(12) . . ?
C23 C24 C43 119.8(12) . . ?
C25 C24 C43 116.5(12) . . ?
O12 C43 C24 120.8(13) . . ?
O11 C43 O12 118.8(15) . . ?
O11 C43 C24 120.3(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.460 -0.669 -0.273 4602.1 1486.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
