# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1589211'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H96 Cd3 N10 O25'
_chemical_formula_weight         2054.97

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.403(3)
_cell_length_b                   20.8279(19)
_cell_length_c                   16.9132(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.067(2)
_cell_angle_gamma                90.00
_cell_volume                     9665.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4417
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.79

_exptl_crystal_description       brick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4200
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS was used for absorption correction. wR2(int) was 0.0981 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.8112. The  Lambda/2 correction factor is 0.0015.'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27158
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.14
_reflns_number_total             9609
_reflns_number_gt                6483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1511P)²+6.4931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9609
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2453
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7500 0.7500 0.5000 0.0346(2) Uani 1 2 d S . .
Cd2 Cd 0.732158(18) 0.58328(2) 0.46642(3) 0.04150(19) Uani 1 1 d . . .
N1 N 0.7295(2) 0.4802(2) 0.4274(4) 0.0522(15) Uani 1 1 d . . .
N2 N 0.7405(2) 0.3747(3) 0.4365(4) 0.0541(16) Uani 1 1 d . . .
C1 C 0.9516(2) 0.6797(3) 1.1050(4) 0.0431(15) Uani 1 1 d . . .
C2 C 0.9814(3) 0.6332(4) 1.1741(5) 0.0534(18) Uani 1 1 d . . .
H2A H 0.9609 0.5985 1.1803 0.064 Uiso 1 1 calc R . .
H2B H 1.0078 0.6149 1.1599 0.064 Uiso 1 1 calc R . .
C3 C 0.9128(2) 0.7104(4) 1.1304(5) 0.0521(18) Uani 1 1 d . . .
H3A H 0.9274 0.7323 1.1843 0.062 Uiso 1 1 calc R . .
H3B H 0.8950 0.7418 1.0882 0.062 Uiso 1 1 calc R . .
C4 C 0.9287(3) 0.6418(4) 1.0231(4) 0.0499(17) Uani 1 1 d . . .
H4A H 0.9537 0.6196 1.0088 0.060 Uiso 1 1 calc R . .
H4B H 0.9060 0.6103 1.0295 0.060 Uiso 1 1 calc R . .
C5 C 0.9835(3) 0.7332(3) 1.0913(5) 0.0502(17) Uani 1 1 d . . .
H5A H 0.9634 0.7656 1.0535 0.060 Uiso 1 1 calc R . .
H5B H 1.0022 0.7534 1.1448 0.060 Uiso 1 1 calc R . .
C6 C 0.8572(2) 0.6677(3) 1.1930(4) 0.0468(16) Uani 1 1 d . . .
C7 C 0.8605(3) 0.7188(4) 1.2454(5) 0.0528(18) Uani 1 1 d . . .
H7A H 0.8800 0.7537 1.2446 0.063 Uiso 1 1 calc R . .
C8 C 0.8349(3) 0.7186(3) 1.2997(5) 0.0453(16) Uani 1 1 d . . .
H8A H 0.8374 0.7535 1.3354 0.054 Uiso 1 1 calc R . .
C9 C 0.8059(2) 0.6680(3) 1.3015(4) 0.0427(15) Uani 1 1 d . . .
C10 C 0.8033(3) 0.6151(4) 1.2491(5) 0.060(2) Uani 1 1 d . . .
H10A H 0.7845 0.5797 1.2515 0.072 Uiso 1 1 calc R . .
C11 C 0.8280(3) 0.6147(4) 1.1950(5) 0.060(2) Uani 1 1 d . . .
H11A H 0.8256 0.5797 1.1596 0.072 Uiso 1 1 calc R . .
C12 C 0.7782(2) 0.6698(3) 1.3623(4) 0.0444(16) Uani 1 1 d . . .
C13 C 0.8788(3) 0.6648(3) 0.8780(4) 0.0480(16) Uani 1 1 d . . .
C14 C 0.8731(3) 0.6006(4) 0.8541(5) 0.068(2) Uani 1 1 d . . .
H14A H 0.8873 0.5685 0.8936 0.081 Uiso 1 1 calc R . .
C15 C 0.8468(4) 0.5852(4) 0.7726(5) 0.071(3) Uani 1 1 d . . .
H15A H 0.8422 0.5421 0.7575 0.086 Uiso 1 1 calc R . .
C16 C 0.8269(3) 0.6304(3) 0.7123(4) 0.0479(16) Uani 1 1 d . . .
C17 C 0.8327(3) 0.6940(4) 0.7346(5) 0.062(2) Uani 1 1 d . . .
H17A H 0.8195 0.7255 0.6939 0.075 Uiso 1 1 calc R . .
C18 C 0.8588(3) 0.7115(4) 0.8196(5) 0.060(2) Uani 1 1 d . . .
H18A H 0.8623 0.7545 0.8355 0.072 Uiso 1 1 calc R . .
C19 C 0.7962(3) 0.6119(3) 0.6230(4) 0.0466(16) Uani 1 1 d . . .
C20 C 1.0470(3) 0.7429(4) 1.0325(5) 0.0547(19) Uani 1 1 d . . .
C21 C 1.0727(3) 0.7124(4) 0.9905(6) 0.064(2) Uani 1 1 d . . .
H21A H 1.0670 0.6691 0.9769 0.077 Uiso 1 1 calc R . .
C22 C 1.1065(3) 0.7447(3) 0.9682(6) 0.058(2) Uani 1 1 d . . .
H22A H 1.1232 0.7239 0.9382 0.069 Uiso 1 1 calc R . .
C23 C 1.1162(2) 0.8093(4) 0.9903(5) 0.0504(17) Uani 1 1 d . . .
C24 C 1.0905(3) 0.8385(4) 1.0326(5) 0.0568(19) Uani 1 1 d . . .
H24A H 1.0963 0.8816 1.0472 0.068 Uiso 1 1 calc R . .
C25 C 1.0556(3) 0.8056(4) 1.0548(5) 0.058(2) Uani 1 1 d . . .
H25A H 1.0385 0.8262 1.0843 0.069 Uiso 1 1 calc R . .
C26 C 1.1551(3) 0.8443(4) 0.9710(5) 0.0480(16) Uani 1 1 d . . .
C27 C 0.7396(3) 0.4305(3) 0.4777(5) 0.0533(19) Uani 1 1 d . . .
H27A H 0.7455 0.4329 0.5354 0.064 Uiso 1 1 calc R . .
C28 C 0.7293(3) 0.3899(3) 0.3516(5) 0.0498(17) Uani 1 1 d . . .
C29 C 0.7233(3) 0.4570(3) 0.3469(5) 0.0458(16) Uani 1 1 d . . .
C30 C 0.7099(3) 0.4892(4) 0.2683(5) 0.0571(19) Uani 1 1 d . . .
H30A H 0.7051 0.5333 0.2638 0.068 Uiso 1 1 calc R . .
C31 C 0.7044(3) 0.4509(4) 0.1978(5) 0.064(2) Uani 1 1 d . . .
H31A H 0.6965 0.4702 0.1450 0.077 Uiso 1 1 calc R . .
C32 C 0.7102(3) 0.3862(4) 0.2043(5) 0.069(2) Uani 1 1 d . . .
H32A H 0.7047 0.3626 0.1551 0.083 Uiso 1 1 calc R . .
C33 C 0.7241(3) 0.3535(4) 0.2818(5) 0.059(2) Uani 1 1 d . . .
H33A H 0.7294 0.3094 0.2854 0.071 Uiso 1 1 calc R . .
C34 C 0.7461(3) 0.3112(3) 0.4704(5) 0.0502(17) Uani 1 1 d . . .
C35 C 0.7782(3) 0.2700(4) 0.4545(6) 0.066(2) Uani 1 1 d . . .
H35A H 0.7967 0.2837 0.4231 0.079 Uiso 1 1 calc R . .
C36 C 0.7172(3) 0.2916(4) 0.5147(6) 0.065(2) Uani 1 1 d . . .
H36A H 0.6949 0.3198 0.5235 0.078 Uiso 1 1 calc R . .
O1 O 1.0000 0.6690(4) 1.2500 0.066(2) Uani 1 2 d S . .
O2 O 0.88050(19) 0.6618(2) 1.1374(3) 0.0589(14) Uani 1 1 d . . .
O3 O 0.90354(19) 0.6871(3) 0.9575(3) 0.0566(13) Uani 1 1 d . . .
O4 O 1.01546(19) 0.7037(3) 1.0544(4) 0.0648(15) Uani 1 1 d . . .
O5 O 0.77723(18) 0.7202(2) 1.3985(3) 0.0495(12) Uani 1 1 d . . .
O6 O 0.7579(2) 0.6174(2) 1.3686(4) 0.0642(15) Uani 1 1 d . . .
O7 O 0.7868(2) 0.5555(2) 0.6037(3) 0.0616(14) Uani 1 1 d . . .
O8 O 0.7800(2) 0.6553(2) 0.5690(3) 0.0627(14) Uani 1 1 d . . .
O9 O 1.18185(17) 0.8128(2) 0.9391(3) 0.0523(12) Uani 1 1 d . . .
O10 O 1.16116(19) 0.9019(3) 0.9873(4) 0.0606(14) 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 O5 2.227(4) 7_667 ?
Cd1 O5 2.227(4) 1_554 ?
Cd1 O8 2.300(5) 7_666 ?
Cd1 O8 2.300(5) . ?
Cd1 O9 2.303(5) 2_756 ?
Cd1 O9 2.303(5) 8_465 ?
Cd2 O6 2.171(5) 1_554 ?
Cd2 N1 2.239(5) . ?
Cd2 O10 2.260(5) 8_465 ?
Cd2 O8 2.342(5) . ?
Cd2 O7 2.373(5) . ?
Cd2 O9 2.567(5) 8_465 ?
Cd2 C19 2.708(7) . ?
Cd2 C26 2.746(7) 8_465 ?
N1 C27 1.304(9) . ?
N1 C29 1.394(9) . ?
N2 C27 1.360(9) . ?
N2 C28 1.389(10) . ?
N2 C34 1.428(9) . ?
C1 C3 1.502(9) . ?
C1 C4 1.524(10) . ?
C1 C5 1.526(9) . ?
C1 C2 1.527(10) . ?
C2 O1 1.413(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O2 1.421(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.441(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O4 1.439(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.354(8) . ?
C6 C7 1.365(9) . ?
C6 C11 1.407(10) . ?
C7 C8 1.380(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.364(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.398(10) . ?
C9 C12 1.525(9) . ?
C10 C11 1.357(10) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 O5 1.222(8) . ?
C12 O6 1.267(8) . ?
C13 C18 1.360(10) . ?
C13 O3 1.360(8) . ?
C13 C14 1.390(11) . ?
C14 C15 1.355(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(11) . ?
C16 C19 1.503(10) . ?
C17 C18 1.414(11) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 O7 1.225(9) . ?
C19 O8 1.251(8) . ?
C20 C25 1.358(10) . ?
C20 C21 1.366(10) . ?
C20 O4 1.381(8) . ?
C21 C22 1.364(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.359(10) . ?
C23 C26 1.489(9) . ?
C24 C25 1.392(10) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 O10 1.231(8) . ?
C26 O9 1.282(8) . ?
C26 Cd2 2.746(7) 8_566 ?
C27 H27A 0.9300 . ?
C28 C33 1.364(10) . ?
C28 C29 1.409(10) . ?
C29 C30 1.412(10) . ?
C30 C31 1.394(11) . ?
C30 H30A 0.9300 . ?
C31 C32 1.357(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.402(12) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.374(11) . ?
C34 C36 1.380(10) . ?
C35 C36 1.374(10) 7_656 ?
C35 H35A 0.9300 . ?
C36 C35 1.374(10) 7_656 ?
C36 H36A 0.9300 . ?
O1 C2 1.413(8) 2_757 ?
O5 Cd1 2.227(4) 1_556 ?
O6 Cd2 2.171(5) 1_556 ?
O9 Cd1 2.303(5) 2_756 ?
O9 Cd2 2.567(5) 8_566 ?
O10 Cd2 2.260(5) 8_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O5 180.000(1) 7_667 1_554 ?
O5 Cd1 O8 88.53(19) 7_667 7_666 ?
O5 Cd1 O8 91.47(19) 1_554 7_666 ?
O5 Cd1 O8 91.47(19) 7_667 . ?
O5 Cd1 O8 88.53(19) 1_554 . ?
O8 Cd1 O8 180.000(1) 7_666 . ?
O5 Cd1 O9 89.59(17) 7_667 2_756 ?
O5 Cd1 O9 90.41(17) 1_554 2_756 ?
O8 Cd1 O9 81.5(2) 7_666 2_756 ?
O8 Cd1 O9 98.5(2) . 2_756 ?
O5 Cd1 O9 90.41(17) 7_667 8_465 ?
O5 Cd1 O9 89.59(17) 1_554 8_465 ?
O8 Cd1 O9 98.5(2) 7_666 8_465 ?
O8 Cd1 O9 81.5(2) . 8_465 ?
O9 Cd1 O9 180.000(1) 2_756 8_465 ?
O6 Cd2 N1 94.3(2) 1_554 . ?
O6 Cd2 O10 132.0(2) 1_554 8_465 ?
N1 Cd2 O10 103.9(2) . 8_465 ?
O6 Cd2 O8 94.3(2) 1_554 . ?
N1 Cd2 O8 141.3(2) . . ?
O10 Cd2 O8 98.0(2) 8_465 . ?
O6 Cd2 O7 121.8(2) 1_554 . ?
N1 Cd2 O7 89.7(2) . . ?
O10 Cd2 O7 102.6(2) 8_465 . ?
O8 Cd2 O7 54.26(17) . . ?
O6 Cd2 O9 85.57(19) 1_554 8_465 ?
N1 Cd2 O9 142.9(2) . 8_465 ?
O10 Cd2 O9 53.76(18) 8_465 8_465 ?
O8 Cd2 O9 75.37(17) . 8_465 ?
O7 Cd2 O9 121.73(17) . 8_465 ?
O6 Cd2 C19 111.3(2) 1_554 . ?
N1 Cd2 C19 115.9(2) . . ?
O10 Cd2 C19 100.0(2) 8_465 . ?
O8 Cd2 C19 27.48(19) . . ?
O7 Cd2 C19 26.87(18) . . ?
O9 Cd2 C19 98.28(18) 8_465 . ?
O6 Cd2 C26 111.0(2) 1_554 8_465 ?
N1 Cd2 C26 126.4(2) . 8_465 ?
O10 Cd2 C26 26.25(19) 8_465 8_465 ?
O8 Cd2 C26 84.8(2) . 8_465 ?
O7 Cd2 C26 112.5(2) . 8_465 ?
O9 Cd2 C26 27.66(18) 8_465 8_465 ?
C19 Cd2 C26 98.2(2) . 8_465 ?
C27 N1 C29 106.3(6) . . ?
C27 N1 Cd2 126.4(5) . . ?
C29 N1 Cd2 126.8(5) . . ?
C27 N2 C28 107.2(6) . . ?
C27 N2 C34 127.3(7) . . ?
C28 N2 C34 125.2(6) . . ?
C3 C1 C4 110.3(5) . . ?
C3 C1 C5 107.7(6) . . ?
C4 C1 C5 109.6(6) . . ?
C3 C1 C2 109.7(6) . . ?
C4 C1 C2 108.2(6) . . ?
C5 C1 C2 111.5(6) . . ?
O1 C2 C1 106.8(6) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 C1 108.7(6) . . ?
O2 C3 H3A 110.0 . . ?
C1 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 C1 107.4(6) . . ?
O3 C4 H4A 110.2 . . ?
C1 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
C1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O4 C5 C1 106.6(6) . . ?
O4 C5 H5A 110.4 . . ?
C1 C5 H5A 110.4 . . ?
O4 C5 H5B 110.4 . . ?
C1 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O2 C6 C7 125.9(6) . . ?
O2 C6 C11 114.3(6) . . ?
C7 C6 C11 119.8(6) . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 C12 119.1(6) . . ?
C10 C9 C12 121.7(6) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C6 119.4(7) . . ?
C10 C11 H11A 120.3 . . ?
C6 C11 H11A 120.3 . . ?
O5 C12 O6 127.0(6) . . ?
O5 C12 C9 118.3(6) . . ?
O6 C12 C9 114.7(6) . . ?
C18 C13 O3 114.3(6) . . ?
C18 C13 C14 120.1(7) . . ?
O3 C13 C14 125.6(7) . . ?
C15 C14 C13 119.2(7) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 C19 121.2(6) . . ?
C17 C16 C19 119.7(7) . . ?
C16 C17 C18 119.9(7) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 119.3(7) . . ?
C13 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
O7 C19 O8 120.6(7) . . ?
O7 C19 C16 120.6(6) . . ?
O8 C19 C16 118.8(7) . . ?
O7 C19 Cd2 61.1(4) . . ?
O8 C19 Cd2 59.7(4) . . ?
C16 C19 Cd2 173.4(5) . . ?
C25 C20 C21 120.6(7) . . ?
C25 C20 O4 124.7(7) . . ?
C21 C20 O4 114.5(7) . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 118.3(7) . . ?
C24 C23 C26 120.9(7) . . ?
C22 C23 C26 120.7(6) . . ?
C23 C24 C25 121.7(7) . . ?
C23 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C20 C25 C24 118.7(7) . . ?
C20 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
O10 C26 O9 122.1(6) . . ?
O10 C26 C23 119.3(6) . . ?
O9 C26 C23 118.6(7) . . ?
O10 C26 Cd2 54.3(4) . 8_566 ?
O9 C26 Cd2 68.4(4) . 8_566 ?
C23 C26 Cd2 169.2(5) . 8_566 ?
N1 C27 N2 112.7(7) . . ?
N1 C27 H27A 123.6 . . ?
N2 C27 H27A 123.6 . . ?
C33 C28 N2 132.8(7) . . ?
C33 C28 C29 122.0(7) . . ?
N2 C28 C29 105.2(6) . . ?
N1 C29 C30 130.6(6) . . ?
N1 C29 C28 108.6(6) . . ?
C30 C29 C28 120.7(7) . . ?
C31 C30 C29 116.2(7) . . ?
C31 C30 H30A 121.9 . . ?
C29 C30 H30A 121.9 . . ?
C32 C31 C30 121.8(8) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 123.0(7) . . ?
C31 C32 H32A 118.5 . . ?
C33 C32 H32A 118.5 . . ?
C28 C33 C32 116.3(7) . . ?
C28 C33 H33A 121.9 . . ?
C32 C33 H33A 121.9 . . ?
C35 C34 C36 121.6(7) . . ?
C35 C34 N2 119.2(7) . . ?
C36 C34 N2 119.2(7) . . ?
C34 C35 C36 119.3(7) . 7_656 ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 7_656 . ?
C35 C36 C34 119.1(7) 7_656 . ?
C35 C36 H36A 120.5 7_656 . ?
C34 C36 H36A 120.5 . . ?
C2 O1 C2 116.3(8) . 2_757 ?
C6 O2 C3 120.9(5) . . ?
C13 O3 C4 118.8(6) . . ?
C20 O4 C5 118.0(6) . . ?
C12 O5 Cd1 134.8(4) . 1_556 ?
C12 O6 Cd2 130.6(4) . 1_556 ?
C19 O7 Cd2 92.0(4) . . ?
C19 O8 Cd1 165.1(5) . . ?
C19 O8 Cd2 92.8(4) . . ?
Cd1 O8 Cd2 98.9(2) . . ?
C26 O9 Cd1 131.9(5) . 2_756 ?
C26 O9 Cd2 84.0(4) . 8_566 ?
Cd1 O9 Cd2 92.64(16) 2_756 8_566 ?
C26 O10 Cd2 99.5(4) . 8_566 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.113
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.202
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.008 -0.011 2085 972 ' '
2 0.500 -0.142 0.112 2085 972 ' '
_platon_squeeze_details          
;
;
