# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1545098'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_audit_creation_date             2017-04-25
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H18 Cl2 K O12 Pb2, 3(C2 H8 N)'
_chemical_formula_sum            'C48 H42 Cl2 K N3 O12 Pb2'
_chemical_formula_weight         1377.22
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9175(5)
_cell_length_b                   10.0625(4)
_cell_length_c                   13.4072(7)
_cell_angle_alpha                107.383(2)
_cell_angle_beta                 108.957(2)
_cell_angle_gamma                91.213(3)
_cell_volume                     1197.20(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.286
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1113 before and 0.0311 after correction. The Ratio of minimum to maximum transmission is 0.6207. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10094
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4666
_reflns_number_total             5386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'Bruker SHELXTL'
_refine_diff_density_max         2.170
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+3.4908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N24-C3 \\sim N24-C1A
 with sigma of 0.0001
 C22-C23 \\sim C3-C1A
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 N24, C3, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) N24(0.5) H24A(0.5) H24B(0.5)
 C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 N24(H24A,H24B), N2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16), C18(H18)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5729(5) -0.0320(5) 0.3400(4) 0.0305(11) Uani 1 1 d . . . . .
C2 C 0.8916(6) -0.0007(6) 0.6006(5) 0.0405(13) Uani 1 1 d . . . . .
H2 H 0.9386 -0.0747 0.5738 0.049 Uiso 1 1 calc R . . . .
C0AA C 0.7022(5) -0.0605(6) 0.4096(4) 0.0319(11) Uani 1 1 d . . . . .
C4 C 0.7627(6) -0.1791(6) 0.3648(4) 0.0360(12) Uani 1 1 d . . . . .
H4 H 0.8480 -0.1989 0.4097 0.043 Uiso 1 1 calc R . . . .
C5 C 0.5093(5) 0.0942(5) 0.3826(4) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.7026(6) 0.1457(5) 0.5683(4) 0.0326(11) Uani 1 1 d . . . . .
C7 C 0.5080(6) -0.1258(6) 0.2320(5) 0.0384(13) Uani 1 1 d . . . . .
H7 H 0.4209 -0.1096 0.1868 0.046 Uiso 1 1 calc R . . . .
C8 C 0.7596(6) 0.2234(6) 0.6818(4) 0.0381(13) Uani 1 1 d . . . . .
H8 H 0.7168 0.3006 0.7093 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3859(6) 0.1306(6) 0.3134(4) 0.0354(12) Uani 1 1 d . . . . .
H9 H 0.3435 0.0737 0.2395 0.042 Uiso 1 1 calc R . . . .
C10 C 0.5745(6) 0.1809(5) 0.4938(5) 0.0343(12) Uani 1 1 d . . . . .
C11 C 0.9436(6) 0.0769(7) 0.7114(5) 0.0436(14) Uani 1 1 d . . . . .
H11 H 1.0247 0.0541 0.7587 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1976(6) 0.2882(7) 0.2757(5) 0.0423(14) Uani 1 1 d . . . . .
C13 C 0.3265(6) 0.2498(6) 0.3533(4) 0.0351(12) Uani 1 1 d . . . . .
C14 C 0.7682(6) 0.0294(6) 0.5262(5) 0.0339(12) Uani 1 1 d . . . . .
C15 C 0.5690(6) -0.2411(6) 0.1907(5) 0.0380(13) Uani 1 1 d . . . . .
H15 H 0.5230 -0.3019 0.1186 0.046 Uiso 1 1 calc R . . . .
C16 C 0.3909(7) 0.3342(6) 0.4632(5) 0.0461(15) Uani 1 1 d . . . . .
H16 H 0.3519 0.4144 0.4907 0.055 Uiso 1 1 calc R . . . .
C17 C 0.8768(6) 0.1893(6) 0.7542(5) 0.0383(13) Uani 1 1 d . . . . .
C18 C 0.5104(7) 0.3011(6) 0.5315(5) 0.0450(15) Uani 1 1 d . . . . .
H18 H 0.5512 0.3591 0.6051 0.054 Uiso 1 1 calc R . . . .
C19 C 0.6998(6) -0.2671(6) 0.2565(5) 0.0368(12) Uani 1 1 d . . . . .
C20 C 0.9250(7) 0.2701(7) 0.8763(5) 0.0464(15) Uani 1 1 d . . . . .
C21 C 0.7733(7) -0.3876(6) 0.2111(5) 0.0430(14) Uani 1 1 d . . . . .
C22 C 0.6163(11) 0.8319(8) 0.9727(8) 0.087(3) Uani 1 1 d D . . . .
H22A H 0.6079 0.8705 0.9139 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.6815 0.8951 1.0417 0.130 Uiso 1 1 calc GR . . . .
H22C H 0.5236 0.8188 0.9789 0.130 Uiso 1 1 calc GR . . . .
C23 C 0.5755(12) 0.5860(9) 0.8500(8) 0.106(4) Uani 1 1 d D . . . .
H23A H 0.4875 0.5668 0.8615 0.158 Uiso 1 1 calc GR . . . .
H23B H 0.6215 0.5025 0.8388 0.158 Uiso 1 1 calc GR . . . .
H23C H 0.5550 0.6158 0.7855 0.158 Uiso 1 1 calc GR . . . .
C3 C 0.0670(19) 0.6165(3) 0.536(2) 0.072(5) Uani 0.5 1 d D U . A -1
H3A H 0.0285 0.6418 0.4699 0.108 Uiso 0.5 1 calc GR . . A -1
H3B H 0.1676 0.6516 0.5713 0.108 Uiso 0.5 1 calc GR . . A -1
H3C H 0.0174 0.6564 0.5866 0.108 Uiso 0.5 1 calc GR . . A -1
Cl1 Cl -0.2264(3) 0.1858(3) 0.0808(3) 0.1102(10) Uani 1 1 d . . . . .
K1 K 0.0000 0.0000 0.0000 0.0455(4) Uani 1 2 d S T P . .
N24 N 0.0478(4) 0.4612(3) 0.5067(9) 0.068(3) Uani 0.5 1 d D U . A -1
H24A H 0.0916 0.4379 0.5673 0.082 Uiso 0.5 1 calc R . . A -1
H24B H 0.0893 0.4243 0.4568 0.082 Uiso 0.5 1 calc R . . A -1
N2 N 0.6709(6) 0.6970(6) 0.9476(5) 0.0544(14) Uani 1 1 d . . . . .
H2A H 0.6890 0.6679 1.0066 0.065 Uiso 1 1 calc R . . . .
H2B H 0.7540 0.7099 0.9376 0.065 Uiso 1 1 calc R . . . .
O1 O 0.1334(6) 0.3824(6) 0.3178(4) 0.0745(17) Uani 1 1 d . . . . .
O2 O 0.1614(4) 0.2268(5) 0.1732(3) 0.0506(11) Uani 1 1 d . . . . .
O3 O 0.8664(6) 0.3770(5) 0.9066(4) 0.0729(16) Uani 1 1 d . . . . .
O4 O 1.0205(5) 0.2275(5) 0.9418(4) 0.0555(12) Uani 1 1 d . . . . .
O5 O 0.8657(5) -0.4337(5) 0.2770(4) 0.0586(13) Uani 1 1 d . . . . .
O6 O 0.7390(5) -0.4387(5) 0.1073(4) 0.0565(12) Uani 1 1 d . . . . .
Pb1 Pb -0.04345(2) 0.40500(2) 0.12366(2) 0.03837(8) Uani 1 1 d . . . . .
C1A C -0.1061(4) 0.4007(10) 0.460(3) 0.080(6) Uani 0.5 1 d D U . A -1
H1AA H -0.1510 0.4150 0.3899 0.119 Uiso 0.5 1 calc GR . . A -1
H1AB H -0.1534 0.4461 0.5111 0.119 Uiso 0.5 1 calc GR . . A -1
H1AC H -0.1133 0.3019 0.4502 0.119 Uiso 0.5 1 calc GR . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C0AA 1.413(7) . ?
C1 C5 1.473(6) . ?
C1 C7 1.398(7) . ?
C2 C11 1.369(8) . ?
C2 C14 1.409(7) . ?
C0AA C4 1.408(7) . ?
C0AA C14 1.469(7) . ?
C4 C19 1.378(8) . ?
C5 C9 1.406(7) . ?
C5 C10 1.405(7) . ?
C6 C8 1.399(7) . ?
C6 C10 1.464(7) . ?
C6 C14 1.410(7) . ?
C7 C15 1.372(7) . ?
C8 C17 1.376(8) . ?
C9 C13 1.388(7) . ?
C10 C18 1.414(7) . ?
C11 C17 1.393(8) . ?
C12 C13 1.504(7) . ?
C12 O1 1.250(7) . ?
C12 O2 1.249(7) . ?
C13 C16 1.386(8) . ?
C15 C19 1.392(8) . ?
C16 C18 1.359(8) . ?
C17 C20 1.499(8) . ?
C19 C21 1.502(7) . ?
C20 O3 1.256(8) . ?
C20 O4 1.246(7) . ?
C21 O5 1.254(7) . ?
C21 O6 1.256(7) . ?
C22 N2 1.457(9) . ?
C23 N2 1.460(9) . ?
C3 N24 1.484(4) . ?
Cl1 K1 3.202(2) . ?
Cl1 Pb1 2.623(2) . ?
K1 Cl1 3.202(2) 2 ?
K1 O2 2.725(4) 2 ?
K1 O2 2.725(4) . ?
K1 O4 2.654(5) 1_454 ?
K1 O4 2.654(5) 2_656 ?
K1 Pb1 4.0055(3) 2 ?
K1 Pb1 4.0055(3) . ?
N24 C1A 1.484(4) . ?
O1 Pb1 2.704(5) . ?
O3 Pb1 2.675(5) 1_656 ?
O4 K1 2.654(5) 1_656 ?
O5 Pb1 2.636(4) 1_645 ?
O6 Pb1 2.687(4) 1_645 ?
Pb1 O3 2.675(5) 1_454 ?
Pb1 O5 2.636(4) 1_465 ?
Pb1 O6 2.687(4) 1_465 ?

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
C0AA C1 C5 119.7(5) . . ?
C7 C1 C0AA 118.6(5) . . ?
C7 C1 C5 121.7(5) . . ?
C11 C2 C14 121.3(5) . . ?
C1 C0AA C14 120.4(4) . . ?
C4 C0AA C1 118.1(5) . . ?
C4 C0AA C14 121.5(5) . . ?
C19 C4 C0AA 122.2(5) . . ?
C9 C5 C1 121.1(5) . . ?
C10 C5 C1 119.4(4) . . ?
C10 C5 C9 119.4(4) . . ?
C8 C6 C10 121.2(5) . . ?
C8 C6 C14 119.0(5) . . ?
C14 C6 C10 119.7(5) . . ?
C15 C7 C1 121.9(5) . . ?
C17 C8 C6 122.3(5) . . ?
C13 C9 C5 121.2(5) . . ?
C5 C10 C6 120.9(4) . . ?
C5 C10 C18 117.7(5) . . ?
C18 C10 C6 121.3(5) . . ?
C2 C11 C17 121.0(5) . . ?
O1 C12 C13 117.6(5) . . ?
O2 C12 C13 119.0(5) . . ?
O2 C12 O1 123.4(5) . . ?
C9 C13 C12 119.6(5) . . ?
C16 C13 C9 119.0(5) . . ?
C16 C13 C12 121.3(5) . . ?
C2 C14 C0AA 122.2(5) . . ?
C2 C14 C6 118.0(5) . . ?
C6 C14 C0AA 119.6(5) . . ?
C7 C15 C19 120.1(5) . . ?
C18 C16 C13 120.8(5) . . ?
C8 C17 C11 118.3(5) . . ?
C8 C17 C20 119.4(5) . . ?
C11 C17 C20 122.3(5) . . ?
C16 C18 C10 121.9(5) . . ?
C4 C19 C15 118.9(5) . . ?
C4 C19 C21 119.9(5) . . ?
C15 C19 C21 121.2(5) . . ?
O3 C20 C17 118.0(5) . . ?
O4 C20 C17 118.3(6) . . ?
O4 C20 O3 123.8(6) . . ?
O5 C21 C19 119.6(5) . . ?
O5 C21 O6 122.3(5) . . ?
O6 C21 C19 118.0(5) . . ?
Pb1 Cl1 K1 86.27(6) . . ?
Cl1 K1 Cl1 180.0 . 2 ?
Cl1 K1 Pb1 139.19(4) 2 . ?
Cl1 K1 Pb1 139.19(4) . 2 ?
Cl1 K1 Pb1 40.81(4) 2 2 ?
Cl1 K1 Pb1 40.81(4) . . ?
O2 K1 Cl1 74.53(10) . . ?
O2 K1 Cl1 105.47(10) 2 . ?
O2 K1 Cl1 105.47(10) . 2 ?
O2 K1 Cl1 74.53(10) 2 2 ?
O2 K1 O2 180.0 2 . ?
O2 K1 Pb1 44.03(8) . . ?
O2 K1 Pb1 135.97(8) . 2 ?
O2 K1 Pb1 135.97(8) 2 . ?
O2 K1 Pb1 44.03(8) 2 2 ?
O4 K1 Cl1 104.54(12) 2_656 . ?
O4 K1 Cl1 75.46(12) 1_454 . ?
O4 K1 Cl1 104.55(12) 1_454 2 ?
O4 K1 Cl1 75.45(12) 2_656 2 ?
O4 K1 O2 66.85(13) 2_656 2 ?
O4 K1 O2 66.85(13) 1_454 . ?
O4 K1 O2 113.15(13) 1_454 2 ?
O4 K1 O2 113.15(13) 2_656 . ?
O4 K1 O4 180.0 2_656 1_454 ?
O4 K1 Pb1 135.25(10) 1_454 2 ?
O4 K1 Pb1 44.75(10) 2_656 2 ?
O4 K1 Pb1 135.25(10) 2_656 . ?
O4 K1 Pb1 44.75(10) 1_454 . ?
Pb1 K1 Pb1 180.0 2 . ?
C3 N24 C1A 112.4(7) . . ?
C22 N2 C23 115.4(7) . . ?
C12 O1 Pb1 96.5(4) . . ?
C12 O2 K1 144.9(4) . . ?
C20 O3 Pb1 97.1(4) . 1_656 ?
C20 O4 K1 128.0(4) . 1_656 ?
C21 O5 Pb1 95.2(4) . 1_645 ?
C21 O6 Pb1 92.7(3) . 1_645 ?
Cl1 Pb1 O1 94.58(16) . . ?
Cl1 Pb1 O3 89.86(16) . 1_454 ?
Cl1 Pb1 O5 93.57(13) . 1_465 ?
Cl1 Pb1 O6 88.98(13) . 1_465 ?
O3 Pb1 O1 156.61(15) 1_454 . ?
O3 Pb1 O6 78.88(14) 1_454 1_465 ?
O5 Pb1 O1 75.31(13) 1_465 . ?
O5 Pb1 O3 127.38(14) 1_465 1_454 ?
O5 Pb1 O6 48.77(13) 1_465 1_465 ?
O6 Pb1 O1 124.08(13) 1_465 . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1547892'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_audit_creation_date             2017-04-25
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.03.14 svn.r3397 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.5(C168 H72 Cd4 Na2 O48),5(C2H8N),4(C3H7NO),2(H2O)'
_chemical_formula_sum            'C106 H110 Cd2 N9 Na O38'
_chemical_formula_weight         2365.85
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.546(2)
_cell_length_b                   21.3217(10)
_cell_length_c                   35.974(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.105(9)
_cell_angle_gamma                90
_cell_volume                     13288.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.2468
_cell_measurement_theta_min      3.2842
_shelx_estimated_absorpt_T_max   0.708
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3996
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            20358
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        62.993
_diffrn_reflns_theta_max         62.993
_diffrn_reflns_theta_min         3.287
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938 -125.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7938   57.0000  -30.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega -153.00  -98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000 -125.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   65.00  169.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       90.6218   30.0000  150.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  158.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       90.6218   77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       90.6218  -30.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       90.6218 -126.0000 -166.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8286
_reflns_number_total             10562
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1299
_refine_ls_restrained_S_all      1.131
_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)+(0.1627P)²+245.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3633
_refine_ls_wR_factor_ref         0.3795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C11 \\sim C10 \\sim C12: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C23, C37, C36, O9, O10, C35, C38, C34, C39, C33, C40, C32, C27, C41, C31, C28,
  C26, C42, C29, C25, C2AA, C24, C22, O1AA, O0AA, O8, O7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C1, C2, O1, O2, C3, C21, C4, C20, C5, C19, C6, C18, C7, C10, C12, C17,
 C8, C13, C15, C9, C14, C16, O3, O4, O5, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C17(H17), C21(H21),
 C20(H20), C35(H35), C32(H32), C31(H31), C28(H28), C25(H25), C24(H24), C42(H42),
  C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.13934(5) 0.34141(3) 0.04493(2) 0.0553(3) Uani 1 1 d . . . . .
Na1 Na 0.2500 0.2500 0.0000 0.0530(14) Uani 1 2 d S T P . .
C1 C 0.2175(6) 0.2542(5) 0.0932(3) 0.052(2) Uani 1 1 d . U . . .
C2 C 0.2545(7) 0.1987(5) 0.1161(3) 0.060(3) Uani 1 1 d . U . . .
C3 C 0.2948(7) 0.1549(5) 0.1013(3) 0.062(3) Uani 1 1 d . U . . .
H3 H 0.3010 0.1592 0.0763 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3291(6) 0.1013(5) 0.1217(3) 0.051(2) Uani 1 1 d . U . . .
C5 C 0.3810(6) 0.0567(5) 0.1055(3) 0.0485(12) Uani 1 1 d . U . . .
C6 C 0.3896(7) 0.0596(6) 0.0682(3) 0.066(3) Uani 1 1 d . U . . .
H6 H 0.3624 0.0897 0.0527 0.079 Uiso 1 1 calc R . . . .
C7 C 0.4374(6) 0.0190(5) 0.0532(3) 0.057(3) Uani 1 1 d . U . . .
H7 H 0.4447 0.0230 0.0283 0.068 Uiso 1 1 calc R . . . .
C8 C 0.4753(6) -0.0289(5) 0.0762(3) 0.054(2) Uani 1 1 d . U . . .
C9 C 0.5281(6) -0.0744(5) 0.0616(3) 0.053(2) Uani 1 1 d . U . . .
O3 O 0.5302(5) -0.0771(4) 0.0278(2) 0.070(2) Uani 1 1 d . U . . .
O4 O 0.5716(6) -0.1066(5) 0.0861(2) 0.086(3) Uani 1 1 d . U . . .
C11 C 0.4114(6) 0.0094(5) 0.1292(3) 0.0486(11) Uani 1 1 d . U . . .
C10 C 0.4656(6) -0.0324(5) 0.1131(3) 0.0489(12) Uani 1 1 d . U . . .
H10 H 0.4939 -0.0619 0.1287 0.059 Uiso 1 1 calc R . . . .
C12 C 0.3933(6) -0.0029(5) 0.1673(3) 0.0495(12) Uani 1 1 d . U . . .
C13 C 0.4282(9) -0.0526(7) 0.1897(4) 0.085(4) Uani 1 1 d . U . . .
H13 H 0.4642 -0.0786 0.1811 0.102 Uiso 1 1 calc R . . . .
C14 C 0.4073(7) -0.0618(7) 0.2251(4) 0.073(3) Uani 1 1 d . U . . .
H14 H 0.4276 -0.0959 0.2394 0.088 Uiso 1 1 calc R . . . .
C19 C 0.3147(6) 0.0954(5) 0.1591(3) 0.052(2) Uani 1 1 d . U . . .
C18 C 0.3486(6) 0.0406(5) 0.1823(3) 0.054(2) Uani 1 1 d . U . . .
C17 C 0.3295(8) 0.0292(7) 0.2181(4) 0.076(4) Uani 1 1 d . U . . .
H17 H 0.2969 0.0571 0.2278 0.091 Uiso 1 1 calc R . . . .
C15 C 0.3579(9) -0.0222(7) 0.2394(4) 0.085(4) Uani 1 1 d . U . . .
C16 C 0.3384(10) -0.0277(9) 0.2796(4) 0.106(4) Uani 1 1 d . U . . .
O5 O 0.3653(7) -0.0788(6) 0.2966(3) 0.118(4) Uani 1 1 d . U . . .
O6 O 0.2876(8) 0.0042(7) 0.2884(3) 0.132(5) Uani 1 1 d . U . . .
C21 C 0.2410(9) 0.1929(7) 0.1531(4) 0.082(4) Uani 1 1 d . U . . .
H21 H 0.2130 0.2232 0.1637 0.098 Uiso 1 1 calc R . . . .
C20 C 0.2709(8) 0.1400(6) 0.1741(4) 0.069(3) Uani 1 1 d . U . . .
H20 H 0.2608 0.1349 0.1986 0.083 Uiso 1 1 calc R . . . .
O1 O 0.1787(6) 0.2903(4) 0.1074(2) 0.085(3) Uani 1 1 d . U . . .
O2 O 0.2351(6) 0.2596(4) 0.0612(2) 0.081(3) Uani 1 1 d . U . . .
C37 C -0.2478(7) -0.0890(6) 0.0199(4) 0.067(2) Uani 1 1 d . U . . .
C36 C -0.1919(7) -0.0452(6) 0.0071(4) 0.070(3) Uani 1 1 d . U . . .
C35 C -0.1610(6) -0.0536(6) -0.0246(4) 0.068(2) Uani 1 1 d . U . . .
H35 H -0.1770 -0.0885 -0.0394 0.081 Uiso 1 1 calc R . . . .
C34 C -0.1052(7) -0.0126(6) -0.0374(4) 0.068(2) Uani 1 1 d . U . . .
C33 C -0.0696(9) -0.0243(7) -0.0696(5) 0.091(4) Uani 1 1 d . U . . .
C32 C -0.0896(17) -0.0820(11) -0.0904(8) 0.199(13) Uani 1 1 d . U . . .
H32 H -0.1263 -0.1088 -0.0831 0.239 Uiso 1 1 calc R . . . .
C31 C -0.0543(17) -0.0977(12) -0.1213(8) 0.199(12) Uani 1 1 d . U . . .
H31 H -0.0666 -0.1350 -0.1343 0.239 Uiso 1 1 calc R . . . .
C29 C 0.0002(15) -0.0563(11) -0.1325(8) 0.168(9) Uani 1 1 d . U . . .
C2AA C 0.0425(18) -0.0742(14) -0.1647(9) 0.199(8) Uani 1 1 d . U . . .
O1AA O 0.0335(14) -0.1276(9) -0.1781(6) 0.228(10) Uani 1 1 d . U . . .
O0AA O 0.0693(14) -0.0232(9) -0.1803(6) 0.227(9) Uani 1 1 d . U . . .
C27 C -0.0224(10) 0.0165(8) -0.0814(5) 0.101(5) Uani 1 1 d . U . . .
C28 C 0.0101(12) 0.0020(10) -0.1143(6) 0.132(7) Uani 1 1 d . U . . .
H28 H 0.0391 0.0325 -0.1241 0.159 Uiso 1 1 calc R . . . .
C26 C 0.0043(7) 0.0768(6) -0.0620(4) 0.071(3) Uani 1 1 d . U . . .
C25 C 0.0509(7) 0.1187(7) -0.0733(4) 0.078(3) Uani 1 1 d . U . . .
H25 H 0.0703 0.1121 -0.0956 0.094 Uiso 1 1 calc R . . . .
C24 C 0.0716(8) 0.1731(7) -0.0523(4) 0.080(3) Uani 1 1 d . U . . .
H24 H 0.1065 0.2011 -0.0601 0.096 Uiso 1 1 calc R . . . .
C40 C -0.0865(6) 0.0408(5) -0.0171(4) 0.061(2) Uani 1 1 d . U . . .
C41 C -0.0315(7) 0.0863(6) -0.0291(4) 0.067(2) Uani 1 1 d . U . . .
C42 C -0.0127(7) 0.1428(6) -0.0081(4) 0.070(3) Uani 1 1 d . U . . .
H42 H -0.0351 0.1514 0.0132 0.084 Uiso 1 1 calc R . . . .
C23 C 0.0403(8) 0.1853(6) -0.0200(4) 0.076(3) Uani 1 1 d . U . . .
C22 C 0.0639(9) 0.2426(7) 0.0048(5) 0.080(3) Uani 1 1 d . U . . .
O8 O 0.1122(5) 0.2780(4) -0.0066(3) 0.076(2) Uani 1 1 d . U . . .
O7 O 0.0368(7) 0.2532(5) 0.0331(3) 0.097(3) Uani 1 1 d . U . . .
C38 C -0.1744(9) 0.0112(6) 0.0281(5) 0.086(4) Uani 1 1 d . U . . .
H38 H -0.1974 0.0202 0.0490 0.103 Uiso 1 1 calc R . . . .
C39 C -0.1213(8) 0.0526(6) 0.0159(5) 0.083(4) Uani 1 1 d . U . . .
H39 H -0.1081 0.0890 0.0296 0.099 Uiso 1 1 calc R . . . .
O9 O -0.2774(6) -0.0749(5) 0.0472(3) 0.090(3) Uani 1 1 d . U . . .
O10 O -0.2606(5) -0.1383(4) 0.0010(3) 0.0665(19) 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
Cd1 O3 2.586(7) 3_455 ?
Cd1 O4 2.323(8) 3_455 ?
Cd1 O1 2.494(8) . ?
Cd1 O2 2.428(8) . ?
Cd1 O8 2.284(9) . ?
Cd1 O7 2.592(10) . ?
Cd1 O9 2.299(9) 3 ?
Cd1 O10 2.577(9) 3 ?
Na1 Cd1 3.3426(7) 7 ?
Na1 O2 2.266(8) . ?
Na1 O2 2.266(8) 7 ?
Na1 O8 2.465(9) 7 ?
Na1 O8 2.465(9) . ?
Na1 O10 2.389(8) 3 ?
Na1 O10 2.389(8) 5 ?
C1 C2 1.526(14) . ?
C1 O1 1.195(13) . ?
C1 O2 1.245(13) . ?
C2 C3 1.330(14) . ?
C2 C21 1.395(16) . ?
C3 C4 1.437(14) . ?
C4 C5 1.497(13) . ?
C4 C19 1.415(14) . ?
C5 C6 1.377(15) . ?
C5 C11 1.373(14) . ?
C6 C7 1.372(14) . ?
C7 C8 1.412(15) . ?
C8 C9 1.495(13) . ?
C8 C10 1.369(15) . ?
C9 O3 1.223(13) . ?
C9 O4 1.273(13) . ?
O3 Cd1 2.586(7) 3_545 ?
O4 Cd1 2.323(8) 3_545 ?
C11 C10 1.487(13) . ?
C11 C12 1.477(14) . ?
C12 C13 1.411(15) . ?
C12 C18 1.379(14) . ?
C13 C14 1.391(17) . ?
C14 C15 1.369(17) . ?
C19 C18 1.502(14) . ?
C19 C20 1.384(14) . ?
C18 C17 1.403(15) . ?
C17 C15 1.385(17) . ?
C15 C16 1.540(18) . ?
C16 O5 1.302(17) . ?
C16 O6 1.203(16) . ?
C21 C20 1.412(16) . ?
C37 Cd1 2.737(13) 3_445 ?
C37 C36 1.481(18) . ?
C37 O9 1.219(16) . ?
C37 O10 1.252(15) . ?
C36 C35 1.350(18) . ?
C36 C38 1.428(18) . ?
C35 C34 1.441(17) . ?
C34 C33 1.420(19) . ?
C34 C40 1.364(17) . ?
C33 C32 1.45(2) . ?
C33 C27 1.32(2) . ?
C32 C31 1.40(3) . ?
C31 C29 1.41(3) . ?
C29 C2AA 1.52(3) . ?
C29 C28 1.40(2) . ?
C2AA O1AA 1.24(2) . ?
C2AA O0AA 1.34(3) . ?
C27 C28 1.42(2) . ?
C27 C26 1.501(19) . ?
C26 C25 1.319(18) . ?
C26 C41 1.442(18) . ?
C25 C24 1.399(18) . ?
C24 C23 1.39(2) . ?
C40 C41 1.478(17) . ?
C40 C39 1.441(18) . ?
C41 C42 1.433(17) . ?
C42 C23 1.414(19) . ?
C23 C22 1.534(19) . ?
C22 O8 1.251(17) . ?
C22 O7 1.210(17) . ?
C38 C39 1.401(18) . ?
O9 Cd1 2.299(9) 3_445 ?
O10 Cd1 2.577(9) 3_445 ?
O10 Na1 2.389(8) 3_445 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O7 88.8(4) 3_455 . ?
O4 Cd1 O3 53.0(3) 3_455 3_455 ?
O4 Cd1 O1 74.4(3) 3_455 . ?
O4 Cd1 O2 126.4(3) 3_455 . ?
O4 Cd1 O7 92.3(4) 3_455 . ?
O4 Cd1 O10 141.1(3) 3_455 3 ?
O1 Cd1 O3 126.7(2) . 3_455 ?
O1 Cd1 O7 85.2(4) . . ?
O1 Cd1 O10 120.5(3) . 3 ?
O2 Cd1 O3 176.1(3) . 3_455 ?
O2 Cd1 O1 52.2(3) . . ?
O2 Cd1 O7 87.3(4) . . ?
O2 Cd1 O10 75.8(3) . 3 ?
O8 Cd1 O3 98.8(3) . 3_455 ?
O8 Cd1 O4 137.6(4) . 3_455 ?
O8 Cd1 O1 117.7(3) . . ?
O8 Cd1 O2 79.5(3) . . ?
O8 Cd1 O7 52.2(3) . . ?
O8 Cd1 O9 122.6(4) . 3 ?
O8 Cd1 O10 71.1(3) . 3 ?
O9 Cd1 O3 86.0(4) 3 3_455 ?
O9 Cd1 O4 89.6(4) 3 3_455 ?
O9 Cd1 O1 102.9(4) 3 . ?
O9 Cd1 O2 97.9(4) 3 . ?
O9 Cd1 O7 171.9(4) 3 . ?
O9 Cd1 O10 53.2(3) 3 3 ?
O10 Cd1 O3 106.9(3) 3 3_455 ?
O10 Cd1 O7 122.9(3) 3 . ?
O2 Na1 Cd1 46.58(19) 7 7 ?
O2 Na1 Cd1 133.42(19) . 7 ?
O2 Na1 O2 180.00(6) . 7 ?
O2 Na1 O8 79.0(3) 7 7 ?
O2 Na1 O8 101.0(3) . 7 ?
O2 Na1 O8 79.0(3) . . ?
O2 Na1 O8 101.0(3) 7 . ?
O2 Na1 O10 82.7(3) 7 5 ?
O2 Na1 O10 97.3(3) 7 3 ?
O2 Na1 O10 97.3(3) . 5 ?
O2 Na1 O10 82.7(3) . 3 ?
O8 Na1 Cd1 136.9(2) . 7 ?
O8 Na1 Cd1 43.1(2) 7 7 ?
O8 Na1 O8 180.0 . 7 ?
O10 Na1 Cd1 129.9(2) 3 7 ?
O10 Na1 Cd1 50.1(2) 5 7 ?
O10 Na1 O8 71.5(3) 3 . ?
O10 Na1 O8 108.5(3) 3 7 ?
O10 Na1 O8 108.5(3) 5 . ?
O10 Na1 O8 71.5(3) 5 7 ?
O10 Na1 O10 180.0(4) 5 3 ?
C2 C1 Cd1 171.6(8) . . ?
O1 C1 Cd1 64.7(6) . . ?
O1 C1 C2 119.6(10) . . ?
O1 C1 O2 125.2(10) . . ?
O2 C1 Cd1 61.7(5) . . ?
O2 C1 C2 115.1(9) . . ?
C3 C2 C1 122.5(10) . . ?
C3 C2 C21 120.0(10) . . ?
C21 C2 C1 117.4(9) . . ?
C2 C3 C4 124.1(11) . . ?
C3 C4 C5 122.6(9) . . ?
C19 C4 C3 115.6(9) . . ?
C19 C4 C5 121.7(9) . . ?
C6 C5 C4 121.3(9) . . ?
C11 C5 C4 115.1(9) . . ?
C11 C5 C6 123.2(9) . . ?
C7 C6 C5 121.5(10) . . ?
C6 C7 C8 119.1(10) . . ?
C7 C8 C9 121.7(10) . . ?
C10 C8 C7 119.3(9) . . ?
C10 C8 C9 119.0(9) . . ?
O3 C9 C8 119.9(10) . . ?
O3 C9 O4 123.8(9) . . ?
O4 C9 C8 116.3(10) . . ?
C9 O3 Cd1 86.1(6) . 3_545 ?
C9 O4 Cd1 97.2(7) . 3_545 ?
C5 C11 C10 114.1(9) . . ?
C5 C11 C12 126.0(9) . . ?
C12 C11 C10 119.9(8) . . ?
C8 C10 C11 122.0(9) . . ?
C13 C12 C11 121.8(9) . . ?
C18 C12 C11 117.5(9) . . ?
C18 C12 C13 120.2(10) . . ?
C14 C13 C12 118.4(10) . . ?
C15 C14 C13 122.1(11) . . ?
C4 C19 C18 118.8(9) . . ?
C20 C19 C4 120.3(10) . . ?
C20 C19 C18 120.9(10) . . ?
C12 C18 C19 120.5(9) . . ?
C12 C18 C17 118.4(10) . . ?
C17 C18 C19 120.8(9) . . ?
C15 C17 C18 121.9(11) . . ?
C14 C15 C17 118.2(12) . . ?
C14 C15 C16 123.7(11) . . ?
C17 C15 C16 117.8(11) . . ?
O5 C16 C15 112.9(12) . . ?
O6 C16 C15 119.2(12) . . ?
O6 C16 O5 125.2(13) . . ?
C2 C21 C20 118.5(10) . . ?
C19 C20 C21 121.4(11) . . ?
C1 O1 Cd1 89.6(7) . . ?
Na1 O2 Cd1 90.7(3) . . ?
C1 O2 Cd1 91.5(6) . . ?
C1 O2 Na1 167.0(10) . . ?
C36 C37 Cd1 173.7(9) . 3_445 ?
O9 C37 Cd1 56.4(7) . 3_445 ?
O9 C37 C36 118.9(12) . . ?
O9 C37 O10 125.6(12) . . ?
O10 C37 Cd1 69.3(7) . 3_445 ?
O10 C37 C36 115.5(12) . . ?
C35 C36 C37 123.7(12) . . ?
C35 C36 C38 118.5(12) . . ?
C38 C36 C37 117.6(12) . . ?
C36 C35 C34 125.0(12) . . ?
C33 C34 C35 124.1(12) . . ?
C40 C34 C35 117.0(12) . . ?
C40 C34 C33 118.9(12) . . ?
C34 C33 C32 117.9(13) . . ?
C27 C33 C34 121.8(13) . . ?
C27 C33 C32 120.2(15) . . ?
C31 C32 C33 120.8(17) . . ?
C32 C31 C29 119.0(18) . . ?
C31 C29 C2AA 119.8(17) . . ?
C28 C29 C31 117.6(17) . . ?
C28 C29 C2AA 122.6(18) . . ?
O1AA C2AA C29 119(2) . . ?
O1AA C2AA O0AA 128(2) . . ?
O0AA C2AA C29 111(2) . . ?
C33 C27 C28 118.6(14) . . ?
C33 C27 C26 125.5(14) . . ?
C28 C27 C26 115.8(13) . . ?
C29 C28 C27 122.9(17) . . ?
C25 C26 C27 126.9(13) . . ?
C25 C26 C41 122.0(12) . . ?
C41 C26 C27 111.0(11) . . ?
C26 C25 C24 121.0(14) . . ?
C23 C24 C25 120.4(13) . . ?
C34 C40 C41 120.3(11) . . ?
C34 C40 C39 119.3(11) . . ?
C39 C40 C41 120.4(11) . . ?
C26 C41 C40 122.4(11) . . ?
C42 C41 C26 117.2(12) . . ?
C42 C41 C40 120.3(11) . . ?
C23 C42 C41 119.1(13) . . ?
C24 C23 C42 120.1(13) . . ?
C24 C23 C22 122.2(13) . . ?
C42 C23 C22 117.6(13) . . ?
O8 C22 C23 115.0(13) . . ?
O7 C22 C23 122.2(14) . . ?
O7 C22 O8 122.9(13) . . ?
Cd1 O8 Na1 89.4(3) . . ?
C22 O8 Cd1 98.9(9) . . ?
C22 O8 Na1 121.8(9) . . ?
C22 O7 Cd1 85.2(9) . . ?
C39 C38 C36 117.5(13) . . ?
C38 C39 C40 122.5(12) . . ?
C37 O9 Cd1 97.4(8) . 3_445 ?
Na1 O10 Cd1 84.5(3) 3_445 3_445 ?
C37 O10 Cd1 83.6(8) . 3_445 ?
C37 O10 Na1 146.9(9) . 3_445 ?

_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 -0.524 -0.004 -0.398 7718.8 2150.9 5(C2H8N),4(C3H7NO),2(H2O)

_olex2_submission_special_instructions 'No special instructions were received'
