# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_das
_database_code_depnum_ccdc_archive 'CCDC 2132120'
loop_
_audit_author_name
_audit_author_address
'Chengfeng Zhu'
;hefei univerisity of technology
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2022-01-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H39 Cd N5 O9, C2 H4 O, C3 N O'
_chemical_formula_sum            'C51 H43 Cd N6 O11'
_chemical_formula_weight         1028.31
_chemical_absolute_configuration rm
_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 0.0029 0.0014 '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 -0.9288 1.1069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0054 '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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   16.5211(12)
_cell_length_b                   25.850(2)
_cell_length_c                   11.7081(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5000.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8129.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            79698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.706
_diffrn_reflns_theta_max         27.313
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67006
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                12754
_reflns_number_total             13274
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Flack x determined using 5524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.077(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         13274
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.081
_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)+(0.1174P)²+2.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-C49
 1.2 with sigma of 0.02
 N6-C51 = N6-C50
 1.45 with sigma of 0.02
 N6-C49
 1.35 with sigma of 0.02
 O10-C47
 1.25 with sigma of 0.02
 C49-C51
 2.45 with sigma of 0.02
 C49-C50
 2.45 with sigma of 0.02
 C51-C50
 2.35 with sigma of 0.02
 O11-C50
 2.78 with sigma of 0.02
3. Restrained planarity
 O11, C49, N6, C51, C50
 with sigma of 0.02
4. Rigid bond restraints
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, C49, N6, C51, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O11 \\sim C49 \\sim N6 \\sim C51 \\sim C50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O10 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O11) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C48) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
6.a Ternary CH refined with riding coordinates:
 C35(H35), C2(H2), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C20(H20A,H20B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C45(H45), C37(H37), C14(H14), C41(H41), N3(H3), N1(H1), C42(H42),
 C38(H38), C16(H16), C40(H40), C43(H43), C12(H12), N2(H2A), C32(H32), C9(H9),
 C5(H5), C31(H31), C28(H28), C6(H6), C29(H29), C7(H7), C8(H8), C30(H30),
 C22(H22), C26(H26), C25(H25), C24(H24), C23(H23), C47(H47)
6.d Fitted hexagon refined as free rotating group:
 C22(C21,C26,C25,C24,C23)
6.e Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
6.f Idealised tetrahedral OH refined as rotating group:
 O2(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.42289(2) -0.05531(2) -0.43151(2) 0.02995(11) Uani 1 1 d . . . . .
N4 N -0.4210(3) -0.05653(17) -0.2341(3) 0.0366(8) Uani 1 1 d . . . . .
C44 C -0.4216(3) -0.0554(2) 0.1305(4) 0.0377(10) Uani 1 1 d . . . . .
N5 N -0.4259(3) -0.05482(17) 0.3703(3) 0.0365(8) Uani 1 1 d . . . . .
C39 C -0.4220(3) -0.0554(2) 0.0045(4) 0.0374(9) Uani 1 1 d . . . . .
O4 O -0.7804(3) -0.45780(15) -0.5615(5) 0.0464(8) Uani 1 1 d . . . . .
C27 C -0.6874(4) -0.1360(2) -0.6223(4) 0.0408(11) Uani 1 1 d . . . . .
C46 C -0.4606(4) -0.0930(2) 0.3112(5) 0.0467(13) Uani 1 1 d . . . . .
H46 H -0.486629 -0.119996 0.352072 0.056 Uiso 1 1 calc R U . . .
C35 C -0.6761(3) -0.09550(19) -0.4385(4) 0.0340(8) Uani 1 1 d . . . . .
H35 H -0.706299 -0.065756 -0.472672 0.041 Uiso 1 1 calc R U . . .
O5 O -0.8227(2) -0.37711(15) -0.5487(4) 0.0436(9) Uani 1 1 d . . . . .
C45 C -0.4603(4) -0.0950(2) 0.1919(5) 0.0469(13) Uani 1 1 d . . . . .
H45 H -0.486020 -0.122706 0.152875 0.056 Uiso 1 1 calc R U . . .
C37 C -0.4849(4) -0.0746(3) -0.1748(4) 0.0433(12) Uani 1 1 d . . . . .
H37 H -0.529990 -0.087928 -0.215820 0.052 Uiso 1 1 calc R U . . .
C14 C -0.6808(3) -0.2341(2) -0.6507(4) 0.0374(10) Uani 1 1 d . . . . .
H14 H -0.691237 -0.239794 -0.571892 0.045 Uiso 1 1 calc R U . . .
C41 C -0.3585(4) -0.0390(3) -0.1751(5) 0.0481(13) Uani 1 1 d . . . . .
H41 H -0.312570 -0.027235 -0.216474 0.058 Uiso 1 1 calc R U . . .
N3 N -0.6899(3) -0.14160(18) -0.5083(4) 0.0387(9) Uani 1 1 d . . . . .
H3 H -0.699421 -0.171896 -0.476788 0.046 Uiso 1 1 calc R U . . .
C18 C -0.7675(3) -0.4107(2) -0.5496(4) 0.0369(10) Uani 1 1 d . . . . .
C11 C -0.6531(4) -0.2180(2) -0.8835(4) 0.0413(11) Uani 1 1 d . . . . .
C13 C -0.6790(3) -0.1840(2) -0.6933(4) 0.0370(9) Uani 1 1 d . . . . .
O9 O -0.6906(5) -0.0928(2) -0.6680(4) 0.0737(18) Uani 1 1 d . . . . .
N1 N -0.6301(4) -0.24567(19) -1.0796(4) 0.0459(10) Uani 1 1 d . . . . .
H1 H -0.643599 -0.276875 -1.056371 0.055 Uiso 1 1 calc R U . . .
C42 C -0.3898(4) -0.0172(2) 0.3124(4) 0.0456(12) Uani 1 1 d . . . . .
H42 H -0.365262 0.010167 0.353953 0.055 Uiso 1 1 calc R U . . .
C38 C -0.4876(3) -0.0747(2) -0.0560(4) 0.0415(11) Uani 1 1 d . . . . .
H38 H -0.533678 -0.087760 -0.016888 0.050 Uiso 1 1 calc R U . . .
O3 O -0.6320(5) -0.1603(2) -1.0393(4) 0.0692(16) Uani 1 1 d . . . . .
C16 C -0.6550(4) -0.2677(2) -0.8384(5) 0.0408(11) Uani 1 1 d . . . . .
H16 H -0.647749 -0.296443 -0.888017 0.049 Uiso 1 1 calc R U . . .
C40 C -0.3558(4) -0.0366(3) -0.0581(5) 0.0511(14) Uani 1 1 d . . . . .
H40 H -0.309916 -0.022610 -0.020238 0.061 Uiso 1 1 calc R U . . .
C43 C -0.3861(4) -0.0160(2) 0.1937(4) 0.0459(12) Uani 1 1 d . . . . .
H43 H -0.359311 0.011696 0.156048 0.055 Uiso 1 1 calc R U . . .
C12 C -0.6652(4) -0.1765(2) -0.8103(4) 0.0408(11) Uani 1 1 d . . . . .
H12 H -0.664074 -0.142306 -0.840033 0.049 Uiso 1 1 calc R U . . .
C2 C -0.6005(4) -0.2390(2) -1.1949(4) 0.0443(11) Uani 1 1 d . . . . .
H2 H -0.592518 -0.201004 -1.206437 0.053 Uiso 1 1 calc R U . . .
C15 C -0.6672(3) -0.2765(2) -0.7232(4) 0.0368(10) Uani 1 1 d . . . . .
C10 C -0.6374(4) -0.2064(2) -1.0077(5) 0.0455(12) Uani 1 1 d . . . . .
O7 O -0.5660(2) -0.03548(14) -0.4227(4) 0.0404(8) Uani 1 1 d . . . . .
C36 C -0.5857(3) -0.08225(17) -0.4348(4) 0.0298(8) Uani 1 1 d . . . . .
O8 O -0.5344(2) -0.11700(14) -0.4390(4) 0.0420(8) Uani 1 1 d . . . . .
N2 N -0.6660(3) -0.34051(18) -0.5693(5) 0.0436(9) Uani 1 1 d . . . . .
H2A H -0.656208 -0.315158 -0.521119 0.052 Uiso 1 1 calc R U . . .
O2 O -0.7305(3) -0.2758(3) -1.2460(5) 0.0670(14) Uani 1 1 d . . . . .
H2B H -0.741838 -0.302834 -1.282596 0.100 Uiso 1 1 calc R U . . .
O6 O -0.6745(4) -0.36704(19) -0.7518(5) 0.0624(13) Uani 1 1 d . . . . .
C17 C -0.6691(3) -0.3319(2) -0.6833(5) 0.0408(10) Uani 1 1 d . . . . .
C19 C -0.6795(4) -0.3931(2) -0.5290(6) 0.0486(13) Uani 1 1 d . . . . .
H19 H -0.643655 -0.416404 -0.574729 0.058 Uiso 1 1 calc R U . . .
C34 C -0.7045(3) -0.1033(3) -0.3153(5) 0.0435(11) Uani 1 1 d . . . . .
H34A H -0.684501 -0.137228 -0.287850 0.052 Uiso 1 1 calc R U . . .
H34B H -0.679834 -0.076226 -0.266792 0.052 Uiso 1 1 calc R U . . .
O1 O -0.6475(5) -0.2508(3) -1.3832(4) 0.085(2) Uani 1 1 d . . . . .
C33 C -0.7959(4) -0.1016(3) -0.3000(6) 0.0489(12) Uani 1 1 d . . . . .
C1 C -0.6619(4) -0.2565(2) -1.2841(5) 0.0451(12) Uani 1 1 d . . . . .
C4 C -0.4535(5) -0.2408(3) -1.1436(6) 0.0567(15) Uani 1 1 d . . . . .
C20 C -0.6585(5) -0.4007(4) -0.4064(7) 0.070(2) Uani 1 1 d . . . . .
H20A H -0.678216 -0.435506 -0.384495 0.083 Uiso 1 1 calc R U . . .
H20B H -0.690573 -0.375394 -0.362065 0.083 Uiso 1 1 calc R U . . .
C3 C -0.5196(5) -0.2643(3) -1.2151(6) 0.0602(16) Uani 1 1 d . . . . .
H3A H -0.523771 -0.301654 -1.197252 0.072 Uiso 1 1 calc R U . . .
H3B H -0.505079 -0.260963 -1.296837 0.072 Uiso 1 1 calc R U . . .
C32 C -0.8387(6) -0.0588(5) -0.3281(14) 0.106(4) Uani 1 1 d . . . . .
H32 H -0.812004 -0.029247 -0.358072 0.127 Uiso 1 1 calc R U . . .
C9 C -0.4404(7) -0.2564(5) -1.0305(9) 0.085(3) Uani 1 1 d . . . . .
H9 H -0.473571 -0.282799 -0.998800 0.102 Uiso 1 1 calc R U . . .
C5 C -0.4055(5) -0.2010(3) -1.1818(8) 0.068(2) Uani 1 1 d . . . . .
H5 H -0.412342 -0.188381 -1.257372 0.082 Uiso 1 1 calc R U . . .
C31 C -0.9223(7) -0.0587(6) -0.3124(16) 0.117(5) Uani 1 1 d . . . . .
H31 H -0.952265 -0.029613 -0.338697 0.140 Uiso 1 1 calc R U . . .
C28 C -0.8363(7) -0.1441(4) -0.2536(11) 0.088(3) Uani 1 1 d . . . . .
H28 H -0.807651 -0.174800 -0.235071 0.105 Uiso 1 1 calc R U . . .
C6 C -0.3462(6) -0.1786(4) -1.1104(11) 0.082(3) Uani 1 1 d . . . . .
H6 H -0.314047 -0.150872 -1.138634 0.099 Uiso 1 1 calc R U . . .
C29 C -0.9196(8) -0.1407(6) -0.2349(12) 0.104(4) Uani 1 1 d . . . . .
H29 H -0.947134 -0.169342 -0.202147 0.125 Uiso 1 1 calc R U . . .
C7 C -0.3347(6) -0.1952(5) -1.0064(12) 0.092(3) Uani 1 1 d . . . . .
H7 H -0.294023 -0.179947 -0.960017 0.110 Uiso 1 1 calc R U . . .
C8 C -0.3809(8) -0.2345(6) -0.9642(10) 0.104(4) Uani 1 1 d . . . . .
H8 H -0.371907 -0.246803 -0.888827 0.125 Uiso 1 1 calc R U . . .
C30 C -0.9624(7) -0.0974(7) -0.2623(14) 0.113(5) Uani 1 1 d . . . . .
H30 H -1.018662 -0.094785 -0.246267 0.135 Uiso 1 1 calc R U . . .
C22 C -0.5085(4) -0.3795(3) -0.4344(8) 0.097(3) Uani 1 1 d G U . . .
H22 H -0.519420 -0.368957 -0.510579 0.117 Uiso 1 1 calc R U . . .
C21 C -0.5713(4) -0.3966(4) -0.3648(11) 0.156(6) Uani 1 1 d G U . . .
C26 C -0.5553(7) -0.4120(5) -0.2533(10) 0.211(9) Uani 1 1 d G U . . .
H26 H -0.598190 -0.423676 -0.205811 0.254 Uiso 1 1 calc R U . . .
C25 C -0.4767(9) -0.4102(6) -0.2113(8) 0.201(9) Uani 1 1 d G U . . .
H25 H -0.465801 -0.420708 -0.135081 0.241 Uiso 1 1 calc R U . . .
C24 C -0.4140(6) -0.3931(5) -0.2808(10) 0.168(7) Uani 1 1 d G U . . .
H24 H -0.360220 -0.391865 -0.252099 0.202 Uiso 1 1 calc R U . . .
C23 C -0.4299(4) -0.3777(4) -0.3923(9) 0.097(3) Uani 1 1 d G U . . .
H23 H -0.387029 -0.365988 -0.439848 0.116 Uiso 1 1 calc R U . . .
O10 O -0.3289(4) -0.2045(3) -0.5899(7) 0.099(3) Uani 1 1 d D U . . .
C48 C -0.4623(7) -0.2378(5) -0.567(2) 0.134(6) Uani 1 1 d . U . . .
H48A H -0.467912 -0.227903 -0.647276 0.201 Uiso 1 1 calc R U . . .
H48B H -0.487008 -0.211312 -0.518376 0.201 Uiso 1 1 calc R U . . .
H48C H -0.489391 -0.271054 -0.554066 0.201 Uiso 1 1 calc R U . . .
C47 C -0.3750(7) -0.2428(4) -0.5380(11) 0.088(3) Uani 1 1 d D U . . .
H47 H -0.353338 -0.269003 -0.490016 0.105 Uiso 1 1 calc R U . . .
O11 O -0.6361(12) -0.3657(7) -1.0252(19) 0.235(9) Uani 1 1 d D U . . .
C49 C -0.6203(14) -0.4066(10) -0.979(3) 0.305(15) Uani 1 1 d D U . . .
N6 N -0.6339(13) -0.4557(10) -1.016(2) 0.275(12) Uani 1 1 d D U . . .
C51 C -0.613(2) -0.5012(12) -0.955(3) 0.33(2) Uani 1 1 d D U . . .
C50 C -0.671(3) -0.4664(11) -1.122(3) 0.33(2) Uani 1 1 d 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 N4 2.312(4) . ?
Cd1 N5 2.321(4) 1_554 ?
Cd1 O4 2.379(4) 3_544 ?
Cd1 O5 2.418(4) 3_544 ?
Cd1 C18 2.722(5) 3_544 ?
Cd1 O7 2.356(4) 2_455 ?
Cd1 O7 2.421(4) . ?
Cd1 O8 2.438(4) . ?
N4 C37 1.347(7) . ?
N4 C41 1.322(7) . ?
C44 C39 1.476(6) . ?
C44 C45 1.404(7) . ?
C44 C43 1.390(7) . ?
N5 C46 1.333(7) . ?
N5 C42 1.327(7) . ?
C39 C38 1.387(8) . ?
C39 C40 1.404(8) . ?
O4 C18 1.244(7) . ?
C27 N3 1.344(6) . ?
C27 C13 1.501(7) . ?
C27 O9 1.239(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.398(7) . ?
C35 H35 1.0000 . ?
C35 N3 1.463(6) . ?
C35 C36 1.532(6) . ?
C35 C34 1.531(7) . ?
O5 C18 1.259(7) . ?
C45 H45 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.392(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(7) . ?
C14 C15 1.403(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.372(7) . ?
N3 H3 0.8800 . ?
C18 C19 1.542(8) . ?
C11 C16 1.390(7) . ?
C11 C12 1.388(7) . ?
C11 C10 1.508(7) . ?
C13 C12 1.402(6) . ?
N1 H1 0.8800 . ?
N1 C2 1.446(7) . ?
N1 C10 1.324(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(7) . ?
C38 H38 0.9500 . ?
O3 C10 1.250(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(7) . ?
C40 H40 0.9500 . ?
C43 H43 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 1.0000 . ?
C2 C1 1.524(8) . ?
C2 C3 1.508(10) . ?
C15 C17 1.505(7) . ?
O7 C36 1.260(6) . ?
C36 O8 1.236(6) . ?
N2 H2A 0.8800 . ?
N2 C17 1.354(8) . ?
N2 C19 1.457(7) . ?
O2 H2B 0.8400 . ?
O2 C1 1.318(9) . ?
O6 C17 1.216(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.490(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.521(9) . ?
O1 C1 1.194(8) . ?
C33 C32 1.351(13) . ?
C33 C28 1.396(11) . ?
C4 C3 1.504(11) . ?
C4 C9 1.401(12) . ?
C4 C5 1.374(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C31 1.394(15) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(15) . ?
C31 H31 0.9500 . ?
C31 C30 1.34(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.306(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(19) . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
O10 C47 1.389(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.487(19) . ?
C47 H47 0.9500 . ?
O11 C49 1.22(2) . ?
C49 N6 1.36(2) . ?
N6 C51 1.42(2) . ?
N6 C50 1.41(2) . ?

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
N4 Cd1 N5 179.34(16) . 1_554 ?
N4 Cd1 O4 91.32(18) . 3_544 ?
N4 Cd1 O5 94.40(16) . 3_544 ?
N4 Cd1 C18 93.69(16) . 3_544 ?
N4 Cd1 O7 88.34(16) . 2_455 ?
N4 Cd1 O7 88.48(16) . . ?
N4 Cd1 O8 92.13(16) . . ?
N5 Cd1 O4 89.21(17) 1_554 3_544 ?
N5 Cd1 O5 85.58(15) 1_554 3_544 ?
N5 Cd1 C18 86.60(15) 1_554 3_544 ?
N5 Cd1 O7 91.16(16) 1_554 . ?
N5 Cd1 O7 92.09(16) 1_554 2_455 ?
N5 Cd1 O8 87.21(16) 1_554 . ?
O4 Cd1 O5 54.71(13) 3_544 3_544 ?
O4 Cd1 C18 27.18(15) 3_544 3_544 ?
O4 Cd1 O7 159.58(13) 3_544 . ?
O4 Cd1 O8 147.07(12) 3_544 . ?
O5 Cd1 C18 27.54(15) 3_544 3_544 ?
O5 Cd1 O7 145.65(13) 3_544 . ?
O5 Cd1 O8 92.37(13) 3_544 . ?
O7 Cd1 O4 86.38(13) 2_455 3_544 ?
O7 Cd1 O5 141.01(14) 2_455 3_544 ?
O7 Cd1 C18 172.98(14) . 3_544 ?
O7 Cd1 C18 113.50(15) 2_455 3_544 ?
O7 Cd1 O7 73.20(15) 2_455 . ?
O7 Cd1 O8 53.29(12) . . ?
O7 Cd1 O8 126.44(13) 2_455 . ?
O8 Cd1 C18 119.89(14) . 3_544 ?
C37 N4 Cd1 120.6(3) . . ?
C41 N4 Cd1 121.8(3) . . ?
C41 N4 C37 117.6(4) . . ?
C45 C44 C39 120.6(5) . . ?
C43 C44 C39 122.3(5) . . ?
C43 C44 C45 117.0(5) . . ?
C46 N5 Cd1 121.6(3) . 1_556 ?
C42 N5 Cd1 120.3(3) . 1_556 ?
C42 N5 C46 118.0(4) . . ?
C38 C39 C44 120.9(5) . . ?
C38 C39 C40 117.8(4) . . ?
C40 C39 C44 121.2(5) . . ?
C18 O4 Cd1 92.0(3) . 3_444 ?
N3 C27 C13 117.6(5) . . ?
O9 C27 N3 121.7(5) . . ?
O9 C27 C13 120.8(5) . . ?
N5 C46 H46 118.5 . . ?
N5 C46 C45 123.0(5) . . ?
C45 C46 H46 118.5 . . ?
N3 C35 H35 109.0 . . ?
N3 C35 C36 110.4(4) . . ?
N3 C35 C34 111.8(4) . . ?
C36 C35 H35 109.0 . . ?
C34 C35 H35 109.0 . . ?
C34 C35 C36 107.6(4) . . ?
C18 O5 Cd1 89.8(3) . 3_444 ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.5 . . ?
N4 C37 H37 118.7 . . ?
N4 C37 C38 122.7(5) . . ?
C38 C37 H37 118.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
N4 C41 H41 117.9 . . ?
N4 C41 C40 124.2(5) . . ?
C40 C41 H41 117.9 . . ?
C27 N3 C35 117.5(5) . . ?
C27 N3 H3 121.2 . . ?
C35 N3 H3 121.2 . . ?
O4 C18 Cd1 60.9(3) . 3_444 ?
O4 C18 O5 123.5(5) . . ?
O4 C18 C19 117.9(5) . . ?
O5 C18 Cd1 62.7(3) . 3_444 ?
O5 C18 C19 118.6(5) . . ?
C19 C18 Cd1 175.4(4) . 3_444 ?
C16 C11 C10 123.7(5) . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 C10 117.8(5) . . ?
C14 C13 C27 124.8(4) . . ?
C14 C13 C12 118.9(5) . . ?
C12 C13 C27 116.2(5) . . ?
C2 N1 H1 118.9 . . ?
C10 N1 H1 118.9 . . ?
C10 N1 C2 122.2(5) . . ?
N5 C42 H42 118.4 . . ?
N5 C42 C43 123.2(5) . . ?
C43 C42 H42 118.4 . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 H16 119.1 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.6 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
N1 C2 H2 106.7 . . ?
N1 C2 C1 112.3(5) . . ?
N1 C2 C3 113.2(5) . . ?
C1 C2 H2 106.7 . . ?
C3 C2 H2 106.7 . . ?
C3 C2 C1 110.7(5) . . ?
C14 C15 C17 123.4(5) . . ?
C16 C15 C14 119.0(5) . . ?
C16 C15 C17 117.5(5) . . ?
N1 C10 C11 118.4(5) . . ?
O3 C10 C11 119.1(5) . . ?
O3 C10 N1 122.4(5) . . ?
Cd1 O7 Cd1 106.58(15) 2_455 . ?
C36 O7 Cd1 92.6(3) . . ?
C36 O7 Cd1 158.5(4) . 2_455 ?
O7 C36 C35 118.0(4) . . ?
O8 C36 C35 120.3(4) . . ?
O8 C36 O7 121.6(5) . . ?
C36 O8 Cd1 92.4(3) . . ?
C17 N2 H2A 121.1 . . ?
C17 N2 C19 117.9(5) . . ?
C19 N2 H2A 121.1 . . ?
C1 O2 H2B 109.5 . . ?
N2 C17 C15 117.5(5) . . ?
O6 C17 C15 120.5(5) . . ?
O6 C17 N2 122.0(5) . . ?
C18 C19 H19 107.3 . . ?
N2 C19 C18 111.6(5) . . ?
N2 C19 H19 107.3 . . ?
N2 C19 C20 113.6(6) . . ?
C20 C19 C18 109.4(5) . . ?
C20 C19 H19 107.3 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C33 C34 C35 114.3(5) . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C32 C33 C34 121.0(7) . . ?
C32 C33 C28 119.2(8) . . ?
C28 C33 C34 119.8(7) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 119.8(6) . . ?
O1 C1 O2 123.2(6) . . ?
C9 C4 C3 121.4(8) . . ?
C5 C4 C3 122.7(7) . . ?
C5 C4 C9 115.7(8) . . ?
C19 C20 H20A 107.0 . . ?
C19 C20 H20B 107.0 . . ?
C19 C20 C21 121.3(7) . . ?
H20A C20 H20B 106.8 . . ?
C21 C20 H20A 107.0 . . ?
C21 C20 H20B 107.0 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 C2 112.4(6) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.3(12) . . ?
C31 C32 H32 120.4 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.7(10) . . ?
C8 C9 H9 119.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.5 . . ?
C32 C31 H31 118.4 . . ?
C30 C31 C32 123.1(15) . . ?
C30 C31 H31 118.4 . . ?
C33 C28 H28 120.6 . . ?
C29 C28 C33 118.9(11) . . ?
C29 C28 H28 120.6 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(10) . . ?
C7 C6 H6 119.4 . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(11) . . ?
C30 C29 H29 119.1 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(11) . . ?
C8 C7 H7 119.9 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(10) . . ?
C7 C8 H8 119.9 . . ?
C31 C30 C29 117.5(11) . . ?
C31 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C20 122.7(7) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 117.3(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
O10 C47 C48 111.8(12) . . ?
O10 C47 H47 124.1 . . ?
C48 C47 H47 124.1 . . ?
O11 C49 N6 129(3) . . ?
C49 N6 C51 125(2) . . ?
C49 N6 C50 123(2) . . ?
C50 N6 C51 113(2) . . ?

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
Cd1 N4 C37 C38 -178.0(5) . . . . ?
Cd1 N4 C41 C40 176.9(6) . . . . ?
Cd1 N5 C46 C45 -177.1(5) 1_556 . . . ?
Cd1 N5 C42 C43 176.8(5) 1_556 . . . ?
Cd1 O4 C18 O5 -2.0(6) 3_444 . . . ?
Cd1 O4 C18 C19 175.0(4) 3_444 . . . ?
Cd1 O5 C18 O4 1.9(6) 3_444 . . . ?
Cd1 O5 C18 C19 -175.0(4) 3_444 . . . ?
Cd1 O7 C36 C35 -178.9(4) . . . . ?
Cd1 O7 C36 C35 -25.6(15) 2_455 . . . ?
Cd1 O7 C36 O8 4.1(6) . . . . ?
Cd1 O7 C36 O8 157.3(9) 2_455 . . . ?
N4 C37 C38 C39 0.0(10) . . . . ?
N4 C41 C40 C39 2.1(12) . . . . ?
C44 C39 C38 C37 -179.0(6) . . . . ?
C44 C39 C40 C41 178.1(6) . . . . ?
N5 C46 C45 C44 0.4(11) . . . . ?
N5 C42 C43 C44 0.2(11) . . . . ?
C39 C44 C45 C46 -178.3(6) . . . . ?
C39 C44 C43 C42 177.9(6) . . . . ?
O4 C18 C19 N2 152.9(6) . . . . ?
O4 C18 C19 C20 -80.6(8) . . . . ?
C27 C13 C12 C11 177.2(5) . . . . ?
C46 N5 C42 C43 -0.4(10) . . . . ?
C35 C36 O8 Cd1 179.0(4) . . . . ?
C35 C34 C33 C32 -60.2(11) . . . . ?
C35 C34 C33 C28 121.5(9) . . . . ?
O5 C18 C19 N2 -30.0(8) . . . . ?
O5 C18 C19 C20 96.5(7) . . . . ?
C45 C44 C39 C38 33.0(9) . . . . ?
C45 C44 C39 C40 -146.0(6) . . . . ?
C45 C44 C43 C42 0.2(10) . . . . ?
C37 N4 C41 C40 -2.1(10) . . . . ?
C14 C13 C12 C11 -0.2(9) . . . . ?
C14 C15 C17 N2 -14.9(8) . . . . ?
C14 C15 C17 O6 163.9(6) . . . . ?
C41 N4 C37 C38 1.0(9) . . . . ?
N3 C27 C13 C14 5.9(9) . . . . ?
N3 C27 C13 C12 -171.3(6) . . . . ?
N3 C35 C36 O7 150.6(5) . . . . ?
N3 C35 C36 O8 -32.3(7) . . . . ?
N3 C35 C34 C33 -75.2(6) . . . . ?
C18 C19 C20 C21 168.2(8) . . . . ?
C11 C16 C15 C14 2.3(9) . . . . ?
C11 C16 C15 C17 179.4(5) . . . . ?
C13 C27 N3 C35 163.9(4) . . . . ?
C13 C14 C15 C16 -2.4(8) . . . . ?
C13 C14 C15 C17 -179.3(5) . . . . ?
O9 C27 N3 C35 -15.0(10) . . . . ?
O9 C27 C13 C14 -175.1(7) . . . . ?
O9 C27 C13 C12 7.6(9) . . . . ?
N1 C2 C1 O2 -1.5(8) . . . . ?
N1 C2 C1 O1 176.2(7) . . . . ?
N1 C2 C3 C4 -63.7(8) . . . . ?
C42 N5 C46 C45 0.1(10) . . . . ?
C38 C39 C40 C41 -0.9(10) . . . . ?
C16 C11 C12 C13 0.1(9) . . . . ?
C16 C11 C10 N1 4.4(10) . . . . ?
C16 C11 C10 O3 -175.8(7) . . . . ?
C16 C15 C17 N2 168.1(5) . . . . ?
C16 C15 C17 O6 -13.0(9) . . . . ?
C40 C39 C38 C37 0.0(9) . . . . ?
C43 C44 C39 C38 -144.6(6) . . . . ?
C43 C44 C39 C40 36.4(9) . . . . ?
C43 C44 C45 C46 -0.5(10) . . . . ?
C12 C11 C16 C15 -1.1(9) . . . . ?
C12 C11 C10 N1 -176.4(6) . . . . ?
C12 C11 C10 O3 3.4(10) . . . . ?
C2 N1 C10 C11 -168.4(6) . . . . ?
C2 N1 C10 O3 11.8(11) . . . . ?
C15 C14 C13 C27 -175.9(5) . . . . ?
C15 C14 C13 C12 1.3(8) . . . . ?
C10 C11 C16 C15 178.0(6) . . . . ?
C10 C11 C12 C13 -179.2(6) . . . . ?
C10 N1 C2 C1 -120.7(7) . . . . ?
C10 N1 C2 C3 113.0(7) . . . . ?
O7 C36 O8 Cd1 -4.0(6) . . . . ?
C36 C35 N3 C27 -77.0(6) . . . . ?
C36 C35 C34 C33 163.4(5) . . . . ?
N2 C19 C20 C21 -66.4(11) . . . . ?
C17 N2 C19 C18 -67.6(7) . . . . ?
C17 N2 C19 C20 168.2(6) . . . . ?
C19 N2 C17 C15 171.3(5) . . . . ?
C19 N2 C17 O6 -7.5(9) . . . . ?
C19 C20 C21 C22 8.1(15) . . . . ?
C19 C20 C21 C26 -170.4(8) . . . . ?
C34 C35 N3 C27 163.3(5) . . . . ?
C34 C35 C36 O7 -87.2(6) . . . . ?
C34 C35 C36 O8 89.9(6) . . . . ?
C34 C33 C32 C31 -179.8(13) . . . . ?
C34 C33 C28 C29 176.7(11) . . . . ?
C33 C32 C31 C30 6(3) . . . . ?
C33 C28 C29 C30 1(2) . . . . ?
C1 C2 C3 C4 169.2(6) . . . . ?
C4 C9 C8 C7 3(2) . . . . ?
C4 C5 C6 C7 0.6(14) . . . . ?
C20 C21 C26 C25 178.5(11) . . . . ?
C3 C2 C1 O2 126.1(7) . . . . ?
C3 C2 C1 O1 -56.2(9) . . . . ?
C3 C4 C9 C8 -179.1(11) . . . . ?
C3 C4 C5 C6 177.5(7) . . . . ?
C32 C33 C28 C29 -1.6(19) . . . . ?
C32 C31 C30 C29 -6(3) . . . . ?
C9 C4 C3 C2 83.8(11) . . . . ?
C9 C4 C5 C6 1.1(12) . . . . ?
C5 C4 C3 C2 -92.4(9) . . . . ?
C5 C4 C9 C8 -2.6(17) . . . . ?
C5 C6 C7 C8 -0.8(18) . . . . ?
C28 C33 C32 C31 -1(2) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C21 C20 -178.5(12) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
O11 C49 N6 C51 179.8(10) . . . . ?
O11 C49 N6 C50 0.0(11) . . . . ?

_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 0.000 0.000 0.433 51.6 14.1 ?
2 0.212 0.895 0.024 52.0 14.0 ?
3 0.288 0.395 -0.024 52.0 13.8 ?
4 0.215 0.622 0.793 9.6 0.0 ?
5 0.285 0.122 0.207 9.6 0.0 ?
6 0.500 0.500 0.567 51.6 13.9 ?
7 0.712 0.605 -0.024 52.0 14.0 ?
8 0.788 0.105 0.024 52.0 13.8 ?
9 0.715 0.878 0.207 9.6 0.0 ?
10 0.785 0.378 0.793 9.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
