# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_wust-1
_database_code_depnum_ccdc_archive 'CCDC 2243530'
loop_
_audit_author_name
_audit_author_address
'Binbin Tu'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O6 Zn, C24 H24 N16 O8, 12[H2O]'
_chemical_formula_sum            'C52 H70 N18 O26 Zn'
_chemical_formula_weight         1428.63
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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                   15.936(3)
_cell_length_b                   18.3877(14)
_cell_length_c                   21.801(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.970(10)
_cell_angle_gamma                90
_cell_volume                     6171.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48025
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.118
_diffrn_reflns_theta_max         53.118
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8752
_reflns_number_total             10835
_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       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.077
_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)+(0.1099P)²+5.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52'-O5' = C52'-O14' = C52-O5 = C52-O14
 1.3 with sigma of 0.02
 Zn1-O14'
 3 with sigma of 0.02
 Zn1-O5'
 2 with sigma of 0.02
 O5-O14 = O5'-O14'
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C7 \\sim C7' \\sim C8 \\sim C8' \\sim O14 \\sim O14' \\sim C52 \\sim C52':
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C8')
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8')=Sof(C52')=Sof(H52')=Sof(O5')=Sof(O14')=1-
 FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C52)=Sof(H52)=Sof(O5)=Sof(O14)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C48(H48), C30(H30), C33(H33), C37(H37), C38(H38), C43(H43), C44(H44), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C34(H34A,H34B), C35(H35A,H35B), C40(H40A,
 H40B), C41(H41A,H41B), C46(H46A,H46B), C47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C10(H10),
 C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22),
  C23(H23), C24(H24), C26(H26), C52(H52), C52'(H52')
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
Zn1 Zn 0.83610(3) 0.57487(2) 0.74313(2) 0.04063(15) Uani 1 1 d D . . . .
O1 O 0.91250(15) 0.49814(11) 0.73563(14) 0.0511(6) Uani 1 1 d . . . . .
O2 O 0.85271(19) 0.40368(14) 0.77303(15) 0.0652(8) Uani 1 1 d . . . . .
O3 O 1.01641(14) 0.16759(12) 0.77286(12) 0.0449(5) Uani 1 1 d . . . . .
O4 O 1.10700(14) 0.15977(11) 0.71088(12) 0.0437(5) Uani 1 1 d . . . . .
O6 O 0.73501(14) 0.27203(12) -0.01563(10) 0.0412(5) Uani 1 1 d . . . . .
O7 O 0.44122(14) 0.21549(12) 0.11078(10) 0.0409(5) Uani 1 1 d . . . . .
O8 O 0.56921(14) 0.33134(12) 0.25043(11) 0.0423(5) Uani 1 1 d . . . . .
O9 O 0.86397(14) 0.36961(12) 0.11749(10) 0.0422(5) Uani 1 1 d . . . . .
O10 O 0.86181(14) 0.57344(12) 0.14494(11) 0.0435(5) Uani 1 1 d . . . . .
O11 O 0.56712(15) 0.53128(13) 0.28005(11) 0.0470(6) Uani 1 1 d . . . . .
O12 O 0.72360(15) 0.73644(14) 0.04548(11) 0.0513(6) Uani 1 1 d . . . . .
O13 O 0.43808(15) 0.68496(12) 0.17830(10) 0.0428(5) Uani 1 1 d . . . . .
N1 N 0.74169(18) 0.56226(14) 0.78990(15) 0.0467(7) Uani 1 1 d . . . . .
N2 N 0.07906(18) 0.47867(16) 1.07199(13) 0.0436(6) Uani 1 1 d . . . . .
N3 N 0.49311(16) 0.77071(14) 0.12064(11) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.61036(17) 0.79697(16) 0.07086(13) 0.0436(7) Uani 1 1 d . . . . .
N5 N 0.69599(16) 0.72783(14) 0.14460(12) 0.0363(6) Uani 1 1 d . . . . .
N6 N 0.58412(17) 0.71581(14) 0.20176(12) 0.0395(6) Uani 1 1 d . . . . .
N7 N 0.66405(17) 0.61346(14) 0.25804(12) 0.0372(6) Uani 1 1 d . . . . .
N8 N 0.78068(16) 0.63014(14) 0.20488(13) 0.0383(6) Uani 1 1 d . . . . .
N9 N 0.82672(16) 0.51804(14) 0.22980(13) 0.0379(6) Uani 1 1 d . . . . .
N10 N 0.70736(16) 0.49939(13) 0.27969(12) 0.0359(6) Uani 1 1 d . . . . .
N11 N 0.71231(16) 0.36809(13) 0.26902(12) 0.0357(6) Uani 1 1 d . . . . .
N12 N 0.82267(16) 0.38846(13) 0.21057(12) 0.0358(6) Uani 1 1 d . . . . .
N13 N 0.79352(16) 0.28187(14) 0.16144(12) 0.0356(6) Uani 1 1 d . . . . .
N14 N 0.66925(16) 0.27157(14) 0.20765(12) 0.0347(5) Uani 1 1 d . . . . .
N15 N 0.58780(17) 0.19506(15) 0.12157(12) 0.0390(6) Uani 1 1 d . . . . .
N16 N 0.70556(15) 0.21731(14) 0.07160(12) 0.0343(5) Uani 1 1 d . . . . .
N17 N 0.61346(16) 0.20043(15) -0.02278(12) 0.0375(6) Uani 1 1 d . . . . .
N18 N 0.49617(16) 0.17814(15) 0.02787(12) 0.0380(6) Uani 1 1 d . . . . .
C48 C 0.6393(2) 0.76397(17) 0.17774(15) 0.0377(7) Uani 1 1 d . . . . .
H48 H 0.672095 0.796400 0.211048 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7213(2) 0.61676(17) 0.82384(15) 0.0395(7) Uani 1 1 d . . . . .
H1 H 0.754650 0.658910 0.828903 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6532(2) 0.61334(18) 0.85164(16) 0.0418(7) Uani 1 1 d . . . . .
H2 H 0.641114 0.652977 0.874416 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6022(2) 0.55084(18) 0.84594(18) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.6245(3) 0.4945(2) 0.8116(3) 0.0771(15) Uani 1 1 d . . . . .
H4 H 0.593504 0.451120 0.807144 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6930(3) 0.5023(2) 0.7837(3) 0.0789(16) Uani 1 1 d . . . . .
H5 H 0.705616 0.464026 0.759696 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5297(2) 0.5453(2) 0.87605(18) 0.0486(8) Uani 1 1 d . . . . .
C7 C 0.4884(4) 0.6058(3) 0.8900(3) 0.0427(13) Uani 0.730(8) 1 d . U P A 1
H7 H 0.506064 0.651360 0.879691 0.051 Uiso 0.730(8) 1 calc R U P A 1
C7' C 0.5182(13) 0.6082(9) 0.9208(11) 0.058(4) Uani 0.270(8) 1 d . U P A 2
H7' H 0.555794 0.647755 0.926734 0.070 Uiso 0.270(8) 1 calc R U P A 2
C8 C 0.4216(4) 0.6010(3) 0.9189(3) 0.0475(14) Uani 0.730(8) 1 d . U P A 1
H8 H 0.395476 0.643646 0.927597 0.057 Uiso 0.730(8) 1 calc R U P A 1
C8' C 0.4520(13) 0.6063(9) 0.9524(11) 0.059(4) Uani 0.270(8) 1 d . U P A 2
H8' H 0.444053 0.642016 0.980572 0.071 Uiso 0.270(8) 1 calc R U P A 2
C9 C 0.3925(2) 0.5371(2) 0.93493(19) 0.0564(10) Uani 1 1 d . . . . .
C10 C 0.4254(3) 0.4755(3) 0.9133(2) 0.0713(12) Uani 1 1 d . . . . .
H10 H 0.401521 0.430422 0.918305 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4934(3) 0.4794(2) 0.8842(2) 0.0658(11) Uani 1 1 d . . . . .
H11 H 0.514410 0.437023 0.870241 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3223(3) 0.5370(2) 0.96803(19) 0.0595(10) Uani 1 1 d . . . . .
H12 H 0.305166 0.581666 0.980786 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2824(2) 0.4784(2) 0.98078(18) 0.0557(9) Uani 1 1 d . . . . .
H13 H 0.299224 0.433305 0.968705 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2132(2) 0.4812(2) 1.01284(17) 0.0512(9) Uani 1 1 d . U . . .
C15 C 0.1888(3) 0.5437(3) 1.0408(2) 0.0649(11) Uani 1 1 d . U . . .
H15 H 0.217780 0.587276 1.039411 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1216(3) 0.5408(2) 1.0706(2) 0.0594(10) Uani 1 1 d . . . . .
H16 H 0.106332 0.582325 1.089636 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1010(2) 0.4181(2) 1.04512(17) 0.0496(8) Uani 1 1 d . . . . .
H17 H 0.070311 0.375378 1.046372 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1671(2) 0.4179(2) 1.01618(18) 0.0534(9) Uani 1 1 d . . . . .
H18 H 0.181497 0.375137 0.998531 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0076(2) 0.4757(2) 1.10398(18) 0.0503(9) Uani 1 1 d . . . . .
H19A H 0.011218 0.517062 1.131376 0.075 Uiso 1 1 calc R U . . .
H19B H 0.012514 0.431885 1.128634 0.075 Uiso 1 1 calc R U . . .
H19C H -0.047212 0.476121 1.072636 0.075 Uiso 1 1 calc R U . . .
C20 C 0.9009(2) 0.43029(16) 0.74362(17) 0.0425(8) Uani 1 1 d . . . . .
C21 C 0.95483(19) 0.38198(15) 0.71177(15) 0.0359(7) Uani 1 1 d . . . . .
C22 C 0.9805(2) 0.40606(17) 0.65993(17) 0.0433(8) Uani 1 1 d . . . . .
H22 H 0.967264 0.453252 0.645285 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0265(2) 0.36051(19) 0.62887(18) 0.0485(8) Uani 1 1 d . . . . .
H23 H 1.042276 0.376599 0.592991 0.058 Uiso 1 1 calc R U . . .
C24 C 1.0481(2) 0.29094(17) 0.65229(16) 0.0414(7) Uani 1 1 d . . . . .
H24 H 1.080159 0.260710 0.632670 0.050 Uiso 1 1 calc R U . . .
C25 C 1.02263(18) 0.26628(15) 0.70438(15) 0.0336(6) Uani 1 1 d . . . . .
C26 C 0.97451(18) 0.31184(16) 0.73379(15) 0.0344(6) Uani 1 1 d . . . . .
H26 H 0.955697 0.294969 0.768193 0.041 Uiso 1 1 calc R U . . .
C27 C 1.04837(19) 0.19213(16) 0.73181(16) 0.0358(7) Uani 1 1 d . . . . .
C28 C 0.5881(2) 0.19349(19) -0.09084(15) 0.0416(7) Uani 1 1 d . . . . .
H28A H 0.582929 0.142254 -0.101757 0.050 Uiso 1 1 calc R U . . .
H28B H 0.633524 0.213774 -0.107903 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4149(2) 0.1573(2) -0.01498(15) 0.0441(8) Uani 1 1 d . . . . .
H29A H 0.369753 0.159175 0.007499 0.053 Uiso 1 1 calc R U . . .
H29B H 0.419276 0.107429 -0.028270 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5785(2) 0.15427(17) 0.01870(15) 0.0368(7) Uani 1 1 d . . . . .
H30 H 0.576416 0.103186 0.005570 0.044 Uiso 1 1 calc R U . . .
C31 C 0.68959(19) 0.23395(16) 0.00856(14) 0.0340(6) Uani 1 1 d . . . . .
C32 C 0.5024(2) 0.19830(16) 0.08915(15) 0.0358(7) Uani 1 1 d . . . . .
C33 C 0.6427(2) 0.16593(17) 0.08451(14) 0.0363(7) Uani 1 1 d . . . . .
H33 H 0.670342 0.120307 0.102363 0.044 Uiso 1 1 calc R U . . .
C34 C 0.78998(19) 0.22587(18) 0.11468(15) 0.0387(7) Uani 1 1 d . . . . .
H34A H 0.831501 0.237288 0.090471 0.046 Uiso 1 1 calc R U . . .
H34B H 0.807288 0.180050 0.136300 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6176(2) 0.20603(18) 0.18930(15) 0.0415(7) Uani 1 1 d . . . . .
H35A H 0.651995 0.164302 0.208029 0.050 Uiso 1 1 calc R U . . .
H35B H 0.567455 0.208327 0.206738 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6423(2) 0.32473(17) 0.24298(14) 0.0349(7) Uani 1 1 d . . . . .
C37 C 0.76301(19) 0.27192(17) 0.21773(14) 0.0351(7) Uani 1 1 d . . . . .
H37 H 0.789869 0.229364 0.242104 0.042 Uiso 1 1 calc R U . . .
C38 C 0.79104(19) 0.34335(16) 0.25500(14) 0.0351(7) Uani 1 1 d . . . . .
H38 H 0.836804 0.334468 0.293969 0.042 Uiso 1 1 calc R U . . .
C39 C 0.82957(19) 0.34875(17) 0.15882(15) 0.0364(7) Uani 1 1 d . . . . .
C40 C 0.7074(2) 0.42908(16) 0.30967(15) 0.0384(7) Uani 1 1 d . . . . .
H40A H 0.756348 0.426865 0.346851 0.046 Uiso 1 1 calc R U . . .
H40B H 0.654812 0.424640 0.323990 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8763(2) 0.45207(17) 0.23090(16) 0.0383(7) Uani 1 1 d . . . . .
H41A H 0.911897 0.444093 0.273717 0.046 Uiso 1 1 calc R U . . .
H41B H 0.915004 0.458216 0.203460 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6390(2) 0.54638(17) 0.27324(15) 0.0384(7) Uani 1 1 d . . . . .
C43 C 0.7872(2) 0.53741(16) 0.28032(15) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.829014 0.534305 0.322000 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7566(2) 0.61688(17) 0.26396(15) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.785646 0.650825 0.297376 0.047 Uiso 1 1 calc R U . . .
C45 C 0.82629(19) 0.57355(17) 0.18848(15) 0.0359(7) Uani 1 1 d . . . . .
C46 C 0.6130(2) 0.67773(18) 0.26139(16) 0.0431(8) Uani 1 1 d . . . . .
H46A H 0.562514 0.663657 0.275737 0.052 Uiso 1 1 calc R U . . .
H46B H 0.647350 0.710662 0.292744 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7818(2) 0.70255(18) 0.17880(17) 0.0428(7) Uani 1 1 d . . . . .
H47A H 0.819427 0.702630 0.150220 0.051 Uiso 1 1 calc R U . . .
H47B H 0.806010 0.736161 0.213102 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6813(2) 0.75186(18) 0.08283(15) 0.0407(7) Uani 1 1 d . . . . .
C50 C 0.5757(2) 0.80666(18) 0.12529(14) 0.0376(7) Uani 1 1 d . . . . .
H50 H 0.573582 0.858136 0.136433 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4984(2) 0.71982(17) 0.16802(15) 0.0384(7) Uani 1 1 d . . . . .
C52 C 0.7393(6) 0.5540(5) 0.6169(5) 0.079(2) Uani 0.730(8) 1 d D U P A 1
H52 H 0.734270 0.556051 0.573461 0.094 Uiso 0.730(8) 1 calc R U P A 1
C52' C 0.7761(15) 0.5859(10) 0.6060(11) 0.091(5) Uani 0.270(8) 1 d D U P A 2
H52' H 0.784643 0.604748 0.568489 0.109 Uiso 0.270(8) 1 calc R U P A 2
O5 O 0.7807(8) 0.6021(4) 0.6523(4) 0.0617(19) Uani 0.730(8) 1 d D . P A 1
O5' O 0.791(2) 0.6237(8) 0.6590(9) 0.051(4) Uani 0.270(8) 1 d D . P A 2
O14 O 0.7031(4) 0.5011(3) 0.6400(3) 0.105(2) Uani 0.730(8) 1 d D U P A 1
O14' O 0.7483(14) 0.5199(9) 0.6103(8) 0.115(5) Uani 0.270(8) 1 d D U P A 2


_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
Zn1 O1 1.898(2) . ?
Zn1 O4 1.948(2) 2_756 ?
Zn1 N1 2.037(3) . ?
Zn1 O5 2.012(8) . ?
Zn1 O5' 2.001(18) . ?
O1 C20 1.280(4) . ?
O2 C20 1.223(4) . ?
O3 C27 1.224(4) . ?
O4 C27 1.287(4) . ?
O6 C31 1.220(4) . ?
O7 C32 1.230(4) . ?
O8 C36 1.223(4) . ?
O9 C39 1.231(4) . ?
O10 C45 1.224(4) . ?
O11 C42 1.224(4) . ?
O12 C49 1.217(4) . ?
O13 C51 1.223(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.334(5) . ?
N2 C16 1.333(5) . ?
N2 C17 1.346(5) . ?
N2 C19 1.482(4) . ?
N3 C28 1.447(4) 3_665 ?
N3 C50 1.453(4) . ?
N3 C51 1.380(4) . ?
N4 C29 1.449(4) 3_665 ?
N4 C49 1.371(4) . ?
N4 C50 1.443(4) . ?
N5 C48 1.455(4) . ?
N5 C47 1.454(4) . ?
N5 C49 1.379(4) . ?
N6 C48 1.438(4) . ?
N6 C46 1.443(4) . ?
N6 C51 1.376(4) . ?
N7 C42 1.364(4) . ?
N7 C44 1.448(4) . ?
N7 C46 1.448(4) . ?
N8 C44 1.457(4) . ?
N8 C45 1.369(4) . ?
N8 C47 1.450(4) . ?
N9 C41 1.445(4) . ?
N9 C43 1.447(4) . ?
N9 C45 1.360(4) . ?
N10 C40 1.449(4) . ?
N10 C42 1.369(4) . ?
N10 C43 1.449(4) . ?
N11 C36 1.370(4) . ?
N11 C38 1.440(4) . ?
N11 C40 1.444(4) . ?
N12 C38 1.460(4) . ?
N12 C39 1.372(4) . ?
N12 C41 1.449(4) . ?
N13 C34 1.440(4) . ?
N13 C37 1.444(4) . ?
N13 C39 1.365(4) . ?
N14 C35 1.456(4) . ?
N14 C36 1.380(4) . ?
N14 C37 1.453(4) . ?
N15 C32 1.363(4) . ?
N15 C33 1.439(4) . ?
N15 C35 1.444(4) . ?
N16 C31 1.366(4) . ?
N16 C33 1.456(4) . ?
N16 C34 1.437(4) . ?
N17 C28 1.439(4) . ?
N17 C30 1.452(4) . ?
N17 C31 1.375(4) . ?
N18 C29 1.439(4) . ?
N18 C30 1.445(4) . ?
N18 C32 1.365(4) . ?
C48 H48 0.9800 . ?
C48 C50 1.533(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 C4 1.377(5) . ?
C3 C6 1.472(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(7) . ?
C6 C7' 1.55(2) . ?
C6 C11 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(7) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.343(7) . ?
C8' H8' 0.9300 . ?
C8' C9 1.57(2) . ?
C9 C10 1.381(6) . ?
C9 C12 1.479(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.318(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.451(5) . ?
C14 C15 1.402(6) . ?
C14 C18 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.360(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.523(4) . ?
C21 C22 1.371(5) . ?
C21 C26 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C25 C26 1.398(4) . ?
C25 C27 1.503(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C33 1.547(4) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 H37 0.9800 . ?
C37 C38 1.548(4) . ?
C38 H38 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9800 . ?
C43 C44 1.552(4) . ?
C44 H44 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C50 H50 0.9800 . ?
C52 H52 0.9300 . ?
C52 O5 1.245(11) . ?
C52 O14 1.298(10) . ?
C52' H52' 0.9300 . ?
C52' O5' 1.316(18) . ?
C52' O14' 1.304(17) . ?

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
O1 Zn1 O4 114.61(10) . 2_756 ?
O1 Zn1 N1 122.12(11) . . ?
O1 Zn1 O5 103.2(3) . . ?
O1 Zn1 O5' 109.9(8) . . ?
O4 Zn1 N1 98.01(10) 2_756 . ?
O4 Zn1 O5 109.54(19) 2_756 . ?
O4 Zn1 O5' 97.0(4) 2_756 . ?
O5 Zn1 N1 109.1(4) . . ?
O5' Zn1 N1 112.0(10) . . ?
C20 O1 Zn1 126.5(2) . . ?
C27 O4 Zn1 118.2(2) . 2_746 ?
C1 N1 Zn1 120.6(2) . . ?
C5 N1 Zn1 121.9(3) . . ?
C5 N1 C1 117.2(3) . . ?
C16 N2 C17 120.6(3) . . ?
C16 N2 C19 120.0(3) . . ?
C17 N2 C19 119.5(3) . . ?
C28 N3 C50 120.9(3) 3_665 . ?
C51 N3 C28 121.2(3) . 3_665 ?
C51 N3 C50 112.2(3) . . ?
C49 N4 C29 123.2(3) . 3_665 ?
C49 N4 C50 112.9(3) . . ?
C50 N4 C29 122.5(3) . 3_665 ?
C47 N5 C48 120.9(3) . . ?
C49 N5 C48 111.6(2) . . ?
C49 N5 C47 120.2(3) . . ?
C48 N6 C46 123.0(3) . . ?
C51 N6 C48 112.8(3) . . ?
C51 N6 C46 123.3(3) . . ?
C42 N7 C44 111.9(2) . . ?
C42 N7 C46 121.5(3) . . ?
C46 N7 C44 122.2(3) . . ?
C45 N8 C44 112.5(2) . . ?
C45 N8 C47 122.3(3) . . ?
C47 N8 C44 122.2(3) . . ?
C41 N9 C43 122.5(3) . . ?
C45 N9 C41 123.4(3) . . ?
C45 N9 C43 113.0(3) . . ?
C42 N10 C40 121.1(3) . . ?
C42 N10 C43 111.7(2) . . ?
C43 N10 C40 121.9(3) . . ?
C36 N11 C38 112.9(2) . . ?
C36 N11 C40 122.6(3) . . ?
C38 N11 C40 124.4(3) . . ?
C39 N12 C38 111.0(2) . . ?
C39 N12 C41 121.0(3) . . ?
C41 N12 C38 122.2(3) . . ?
C34 N13 C37 123.4(3) . . ?
C39 N13 C34 123.7(3) . . ?
C39 N13 C37 112.8(2) . . ?
C36 N14 C35 120.3(3) . . ?
C36 N14 C37 111.6(2) . . ?
C37 N14 C35 122.1(3) . . ?
C32 N15 C33 113.3(2) . . ?
C32 N15 C35 123.0(3) . . ?
C33 N15 C35 122.6(3) . . ?
C31 N16 C33 112.4(2) . . ?
C31 N16 C34 122.2(2) . . ?
C34 N16 C33 121.3(3) . . ?
C28 N17 C30 122.6(3) . . ?
C31 N17 C28 121.9(2) . . ?
C31 N17 C30 112.6(2) . . ?
C29 N18 C30 121.8(3) . . ?
C32 N18 C29 122.2(3) . . ?
C32 N18 C30 112.2(3) . . ?
N5 C48 H48 111.4 . . ?
N5 C48 C50 103.8(2) . . ?
N6 C48 N5 114.6(2) . . ?
N6 C48 H48 111.4 . . ?
N6 C48 C50 103.8(3) . . ?
C50 C48 H48 111.4 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 C6 122.2(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C7' 117.5(7) . . ?
C7 C6 C3 121.5(4) . . ?
C7 C6 C11 116.5(4) . . ?
C11 C6 C3 121.6(3) . . ?
C11 C6 C7' 116.9(7) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7' H7' 119.5 . . ?
C8' C7' C6 121.0(15) . . ?
C8' C7' H7' 119.5 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8 118.8 . . ?
C7' C8' H8' 123.7 . . ?
C7' C8' C9 112.6(15) . . ?
C9 C8' H8' 123.7 . . ?
C8 C9 C10 116.2(4) . . ?
C8 C9 C12 118.9(4) . . ?
C10 C9 C8' 119.2(7) . . ?
C10 C9 C12 124.6(4) . . ?
C12 C9 C8' 111.5(8) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 120.5(4) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C12 H12 117.6 . . ?
C13 C12 C9 124.8(4) . . ?
C13 C12 H12 117.6 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 124.7(4) . . ?
C18 C14 C13 118.3(4) . . ?
C18 C14 C15 117.0(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 120.0(4) . . ?
N2 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 H17 119.2 . . ?
N2 C17 C18 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 112.8(3) . . ?
O2 C20 O1 126.4(3) . . ?
O2 C20 C21 120.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 C20 119.3(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 C27 121.2(3) . . ?
C26 C25 C27 119.1(3) . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O3 C27 O4 124.5(3) . . ?
O3 C27 C25 120.2(3) . . ?
O4 C27 C25 115.3(3) . . ?
N3 C28 H28A 108.8 3_665 . ?
N3 C28 H28B 108.8 3_665 . ?
N17 C28 N3 113.8(2) . 3_665 ?
N17 C28 H28A 108.8 . . ?
N17 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N4 C29 H29A 108.9 3_665 . ?
N4 C29 H29B 108.9 3_665 . ?
N18 C29 N4 113.5(3) . 3_665 ?
N18 C29 H29A 108.9 . . ?
N18 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N17 C30 H30 111.6 . . ?
N17 C30 C33 103.2(2) . . ?
N18 C30 N17 114.6(3) . . ?
N18 C30 H30 111.6 . . ?
N18 C30 C33 103.7(2) . . ?
C33 C30 H30 111.6 . . ?
O6 C31 N16 125.9(3) . . ?
O6 C31 N17 126.0(3) . . ?
N16 C31 N17 108.1(2) . . ?
O7 C32 N15 126.6(3) . . ?
O7 C32 N18 125.5(3) . . ?
N15 C32 N18 107.9(3) . . ?
N15 C33 N16 114.5(3) . . ?
N15 C33 C30 102.7(2) . . ?
N15 C33 H33 111.8 . . ?
N16 C33 C30 103.5(2) . . ?
N16 C33 H33 111.8 . . ?
C30 C33 H33 111.8 . . ?
N13 C34 H34A 108.9 . . ?
N13 C34 H34B 108.9 . . ?
N16 C34 N13 113.6(2) . . ?
N16 C34 H34A 108.9 . . ?
N16 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N14 C35 H35A 108.7 . . ?
N14 C35 H35B 108.7 . . ?
N15 C35 N14 114.2(2) . . ?
N15 C35 H35A 108.7 . . ?
N15 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
O8 C36 N11 126.1(3) . . ?
O8 C36 N14 126.1(3) . . ?
N11 C36 N14 107.8(2) . . ?
N13 C37 N14 115.5(2) . . ?
N13 C37 H37 111.5 . . ?
N13 C37 C38 102.9(2) . . ?
N14 C37 H37 111.5 . . ?
N14 C37 C38 103.2(2) . . ?
C38 C37 H37 111.5 . . ?
N11 C38 N12 115.5(2) . . ?
N11 C38 C37 103.3(2) . . ?
N11 C38 H38 111.3 . . ?
N12 C38 C37 103.7(2) . . ?
N12 C38 H38 111.3 . . ?
C37 C38 H38 111.3 . . ?
O9 C39 N12 125.6(3) . . ?
O9 C39 N13 125.7(3) . . ?
N13 C39 N12 108.7(3) . . ?
N10 C40 H40A 108.7 . . ?
N10 C40 H40B 108.7 . . ?
N11 C40 N10 114.2(2) . . ?
N11 C40 H40A 108.7 . . ?
N11 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
N9 C41 N12 113.3(2) . . ?
N9 C41 H41A 108.9 . . ?
N9 C41 H41B 108.9 . . ?
N12 C41 H41A 108.9 . . ?
N12 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
O11 C42 N7 125.2(3) . . ?
O11 C42 N10 126.1(3) . . ?
N7 C42 N10 108.7(3) . . ?
N9 C43 N10 115.3(3) . . ?
N9 C43 H43 111.5 . . ?
N9 C43 C44 103.3(2) . . ?
N10 C43 H43 111.5 . . ?
N10 C43 C44 103.2(2) . . ?
C44 C43 H43 111.5 . . ?
N7 C44 N8 115.0(3) . . ?
N7 C44 C43 103.4(2) . . ?
N7 C44 H44 111.6 . . ?
N8 C44 C43 102.8(2) . . ?
N8 C44 H44 111.6 . . ?
C43 C44 H44 111.6 . . ?
O10 C45 N8 125.9(3) . . ?
O10 C45 N9 126.0(3) . . ?
N9 C45 N8 108.0(3) . . ?
N6 C46 N7 113.8(2) . . ?
N6 C46 H46A 108.8 . . ?
N6 C46 H46B 108.8 . . ?
N7 C46 H46A 108.8 . . ?
N7 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N5 C47 H47A 109.0 . . ?
N5 C47 H47B 109.0 . . ?
N8 C47 N5 112.9(3) . . ?
N8 C47 H47A 109.0 . . ?
N8 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O12 C49 N4 125.8(3) . . ?
O12 C49 N5 126.5(3) . . ?
N4 C49 N5 107.7(3) . . ?
N3 C50 C48 103.4(2) . . ?
N3 C50 H50 111.6 . . ?
N4 C50 N3 114.7(3) . . ?
N4 C50 C48 103.3(2) . . ?
N4 C50 H50 111.6 . . ?
C48 C50 H50 111.6 . . ?
O13 C51 N3 126.4(3) . . ?
O13 C51 N6 126.3(3) . . ?
N6 C51 N3 107.2(3) . . ?
O5 C52 H52 119.7 . . ?
O5 C52 O14 120.6(9) . . ?
O14 C52 H52 119.7 . . ?
O5' C52' H52' 122.7 . . ?
O14' C52' H52' 122.7 . . ?
O14' C52' O5' 114.6(18) . . ?
C52 O5 Zn1 117.5(6) . . ?
C52' O5' Zn1 120.6(15) . . ?

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
Zn1 O1 C20 O2 -20.8(5) . . . . ?
Zn1 O1 C20 C21 159.1(2) . . . . ?
Zn1 O4 C27 O3 -11.3(4) 2_746 . . . ?
Zn1 O4 C27 C25 165.94(19) 2_746 . . . ?
Zn1 N1 C1 C2 174.1(3) . . . . ?
Zn1 N1 C5 C4 -175.5(4) . . . . ?
O1 C20 C21 C22 -26.3(4) . . . . ?
O1 C20 C21 C26 156.7(3) . . . . ?
O2 C20 C21 C22 153.7(3) . . . . ?
O2 C20 C21 C26 -23.3(5) . . . . ?
O4 Zn1 O1 C20 136.2(3) 2_756 . . . ?
N1 Zn1 O1 C20 18.3(3) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N2 C17 C18 C14 -0.9(6) . . . . ?
N5 C48 C50 N3 113.1(3) . . . . ?
N5 C48 C50 N4 -6.8(3) . . . . ?
N6 C48 C50 N3 -7.0(3) . . . . ?
N6 C48 C50 N4 -126.9(3) . . . . ?
N9 C43 C44 N7 122.0(3) . . . . ?
N9 C43 C44 N8 2.0(3) . . . . ?
N10 C43 C44 N7 1.5(3) . . . . ?
N10 C43 C44 N8 -118.5(2) . . . . ?
N13 C37 C38 N11 128.6(2) . . . . ?
N13 C37 C38 N12 7.8(3) . . . . ?
N14 C37 C38 N11 8.1(3) . . . . ?
N14 C37 C38 N12 -112.7(2) . . . . ?
N17 C30 C33 N15 119.6(3) . . . . ?
N17 C30 C33 N16 0.1(3) . . . . ?
N18 C30 C33 N15 -0.3(3) . . . . ?
N18 C30 C33 N16 -119.7(2) . . . . ?
C48 N5 C47 N8 86.5(4) . . . . ?
C48 N5 C49 O12 173.1(3) . . . . ?
C48 N5 C49 N4 -6.5(3) . . . . ?
C48 N6 C46 N7 -79.5(4) . . . . ?
C48 N6 C51 O13 -180.0(3) . . . . ?
C48 N6 C51 N3 -0.2(3) . . . . ?
C1 N1 C5 C4 -1.0(8) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C6 179.1(3) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C6 C7 24.6(6) . . . . ?
C2 C3 C6 C7' -6.7(10) . . . . ?
C2 C3 C6 C11 -163.6(4) . . . . ?
C3 C4 C5 N1 2.0(9) . . . . ?
C3 C6 C7 C8 -179.1(5) . . . . ?
C3 C6 C7' C8' -178.6(13) . . . . ?
C3 C6 C11 C10 179.5(4) . . . . ?
C4 C3 C6 C7 -156.5(5) . . . . ?
C4 C3 C6 C7' 172.1(10) . . . . ?
C4 C3 C6 C11 15.3(6) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
C6 C3 C4 C5 179.6(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C6 C7' C8' C9 -2(2) . . . . ?
C7 C6 C11 C10 -8.3(7) . . . . ?
C7 C8 C9 C10 -8.4(8) . . . . ?
C7 C8 C9 C12 177.7(5) . . . . ?
C7' C6 C11 C10 22.5(11) . . . . ?
C7' C8' C9 C10 24.2(18) . . . . ?
C7' C8' C9 C12 -179.0(12) . . . . ?
C8 C9 C10 C11 8.6(7) . . . . ?
C8 C9 C12 C13 173.0(5) . . . . ?
C8' C9 C10 C11 -24.5(11) . . . . ?
C8' C9 C12 C13 -155.5(9) . . . . ?
C9 C10 C11 C6 -0.2(7) . . . . ?
C9 C12 C13 C14 -179.3(4) . . . . ?
C10 C9 C12 C13 -0.3(7) . . . . ?
C11 C6 C7 C8 8.7(7) . . . . ?
C11 C6 C7' C8' -21(2) . . . . ?
C12 C9 C10 C11 -178.0(4) . . . . ?
C12 C13 C14 C15 -8.6(6) . . . . ?
C12 C13 C14 C18 171.1(4) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C13 C14 C18 C17 -179.2(3) . . . . ?
C14 C15 C16 N2 -0.9(7) . . . . ?
C15 C14 C18 C17 0.5(6) . . . . ?
C16 N2 C17 C18 0.4(5) . . . . ?
C17 N2 C16 C15 0.6(6) . . . . ?
C18 C14 C15 C16 0.4(6) . . . . ?
C19 N2 C16 C15 179.8(4) . . . . ?
C19 N2 C17 C18 -178.9(3) . . . . ?
C20 C21 C22 C23 -176.9(3) . . . . ?
C20 C21 C26 C25 178.8(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C23 C24 C25 C27 -177.7(3) . . . . ?
C24 C25 C26 C21 -1.9(4) . . . . ?
C24 C25 C27 O3 -170.9(3) . . . . ?
C24 C25 C27 O4 11.7(4) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
C26 C25 C27 O3 11.4(4) . . . . ?
C26 C25 C27 O4 -166.0(3) . . . . ?
C27 C25 C26 C21 175.9(3) . . . . ?
C28 N3 C50 N4 -87.1(3) 3_665 . . . ?
C28 N3 C50 C48 161.2(3) 3_665 . . . ?
C28 N3 C51 O13 21.3(5) 3_665 . . . ?
C28 N3 C51 N6 -158.4(3) 3_665 . . . ?
C28 N17 C30 N18 -84.1(4) . . . . ?
C28 N17 C30 C33 163.9(3) . . . . ?
C28 N17 C31 O6 14.1(5) . . . . ?
C28 N17 C31 N16 -166.0(3) . . . . ?
C29 N4 C49 O12 -11.1(5) 3_665 . . . ?
C29 N4 C49 N5 168.4(3) 3_665 . . . ?
C29 N4 C50 N3 84.8(4) 3_665 . . . ?
C29 N4 C50 C48 -163.5(3) 3_665 . . . ?
C29 N18 C30 N17 86.9(3) . . . . ?
C29 N18 C30 C33 -161.4(3) . . . . ?
C29 N18 C32 O7 -15.8(5) . . . . ?
C29 N18 C32 N15 163.5(3) . . . . ?
C30 N17 C28 N3 81.5(4) . . . 3_665 ?
C30 N17 C31 O6 175.4(3) . . . . ?
C30 N17 C31 N16 -4.7(3) . . . . ?
C30 N18 C29 N4 -83.7(4) . . . 3_665 ?
C30 N18 C32 O7 -174.2(3) . . . . ?
C30 N18 C32 N15 5.1(3) . . . . ?
C31 N16 C33 N15 -113.9(3) . . . . ?
C31 N16 C33 C30 -2.9(3) . . . . ?
C31 N16 C34 N13 112.9(3) . . . . ?
C31 N17 C28 N3 -119.1(3) . . . 3_665 ?
C31 N17 C30 N18 114.7(3) . . . . ?
C31 N17 C30 C33 2.7(3) . . . . ?
C32 N15 C33 N16 114.9(3) . . . . ?
C32 N15 C33 C30 3.4(3) . . . . ?
C32 N15 C35 N14 -113.2(3) . . . . ?
C32 N18 C29 N4 119.9(3) . . . 3_665 ?
C32 N18 C30 N17 -114.6(3) . . . . ?
C32 N18 C30 C33 -2.9(3) . . . . ?
C33 N15 C32 O7 174.0(3) . . . . ?
C33 N15 C32 N18 -5.3(3) . . . . ?
C33 N15 C35 N14 79.4(4) . . . . ?
C33 N16 C31 O6 -175.4(3) . . . . ?
C33 N16 C31 N17 4.7(3) . . . . ?
C33 N16 C34 N13 -91.7(3) . . . . ?
C34 N13 C37 N14 -74.7(4) . . . . ?
C34 N13 C37 C38 173.5(3) . . . . ?
C34 N13 C39 O9 -0.8(5) . . . . ?
C34 N13 C39 N12 -179.6(3) . . . . ?
C34 N16 C31 O6 -18.0(5) . . . . ?
C34 N16 C31 N17 162.1(3) . . . . ?
C34 N16 C33 N15 88.5(3) . . . . ?
C34 N16 C33 C30 -160.6(3) . . . . ?
C35 N14 C36 O8 -16.6(4) . . . . ?
C35 N14 C36 N11 162.4(3) . . . . ?
C35 N14 C37 N13 85.0(3) . . . . ?
C35 N14 C37 C38 -163.5(2) . . . . ?
C35 N15 C32 O7 5.5(5) . . . . ?
C35 N15 C32 N18 -173.8(3) . . . . ?
C35 N15 C33 N16 -76.6(4) . . . . ?
C35 N15 C33 C30 171.9(3) . . . . ?
C36 N11 C38 N12 109.1(3) . . . . ?
C36 N11 C38 C37 -3.3(3) . . . . ?
C36 N11 C40 N10 -105.6(3) . . . . ?
C36 N14 C35 N15 120.2(3) . . . . ?
C36 N14 C37 N13 -122.2(3) . . . . ?
C36 N14 C37 C38 -10.7(3) . . . . ?
C37 N13 C34 N16 79.3(4) . . . . ?
C37 N13 C39 O9 176.4(3) . . . . ?
C37 N13 C39 N12 -2.4(3) . . . . ?
C37 N14 C35 N15 -89.3(3) . . . . ?
C37 N14 C36 O8 -170.0(3) . . . . ?
C37 N14 C36 N11 9.1(3) . . . . ?
C38 N11 C36 O8 175.9(3) . . . . ?
C38 N11 C36 N14 -3.2(3) . . . . ?
C38 N11 C40 N10 78.8(4) . . . . ?
C38 N12 C39 O9 -170.8(3) . . . . ?
C38 N12 C39 N13 8.0(3) . . . . ?
C38 N12 C41 N9 -89.7(3) . . . . ?
C39 N12 C38 N11 -122.1(3) . . . . ?
C39 N12 C38 C37 -9.9(3) . . . . ?
C39 N12 C41 N9 119.6(3) . . . . ?
C39 N13 C34 N16 -103.9(3) . . . . ?
C39 N13 C37 N14 108.1(3) . . . . ?
C39 N13 C37 C38 -3.6(3) . . . . ?
C40 N10 C42 O11 -14.2(5) . . . . ?
C40 N10 C42 N7 165.6(3) . . . . ?
C40 N10 C43 N9 86.1(3) . . . . ?
C40 N10 C43 C44 -162.0(3) . . . . ?
C40 N11 C36 O8 -0.2(5) . . . . ?
C40 N11 C36 N14 -179.3(3) . . . . ?
C40 N11 C38 N12 -74.9(4) . . . . ?
C40 N11 C38 C37 172.7(3) . . . . ?
C41 N9 C43 N10 -77.9(4) . . . . ?
C41 N9 C43 C44 170.3(3) . . . . ?
C41 N9 C45 O10 5.3(5) . . . . ?
C41 N9 C45 N8 -173.5(3) . . . . ?
C41 N12 C38 N11 84.6(3) . . . . ?
C41 N12 C38 C37 -163.1(2) . . . . ?
C41 N12 C39 O9 -17.2(5) . . . . ?
C41 N12 C39 N13 161.7(3) . . . . ?
C42 N7 C44 N8 116.1(3) . . . . ?
C42 N7 C44 C43 4.8(3) . . . . ?
C42 N7 C46 N6 -121.0(3) . . . . ?
C42 N10 C40 N11 119.4(3) . . . . ?
C42 N10 C43 N9 -119.2(3) . . . . ?
C42 N10 C43 C44 -7.4(3) . . . . ?
C43 N9 C41 N12 81.1(4) . . . . ?
C43 N9 C45 O10 173.5(3) . . . . ?
C43 N9 C45 N8 -5.2(3) . . . . ?
C43 N10 C40 N11 -88.3(3) . . . . ?
C43 N10 C42 O11 -169.1(3) . . . . ?
C43 N10 C42 N7 10.7(3) . . . . ?
C44 N7 C42 O11 170.2(3) . . . . ?
C44 N7 C42 N10 -9.6(4) . . . . ?
C44 N7 C46 N6 84.4(4) . . . . ?
C44 N8 C45 O10 -172.1(3) . . . . ?
C44 N8 C45 N9 6.7(3) . . . . ?
C44 N8 C47 N5 -80.5(4) . . . . ?
C45 N8 C44 N7 -116.9(3) . . . . ?
C45 N8 C44 C43 -5.3(3) . . . . ?
C45 N8 C47 N5 120.4(3) . . . . ?
C45 N9 C41 N12 -111.7(3) . . . . ?
C45 N9 C43 N10 113.7(3) . . . . ?
C45 N9 C43 C44 1.9(3) . . . . ?
C46 N6 C48 N5 82.8(3) . . . . ?
C46 N6 C48 C50 -164.6(3) . . . . ?
C46 N6 C51 O13 -10.6(5) . . . . ?
C46 N6 C51 N3 169.1(3) . . . . ?
C46 N7 C42 O11 13.2(5) . . . . ?
C46 N7 C42 N10 -166.6(3) . . . . ?
C46 N7 C44 N8 -87.2(3) . . . . ?
C46 N7 C44 C43 161.5(3) . . . . ?
C47 N5 C48 N6 -88.9(3) . . . . ?
C47 N5 C48 C50 158.6(3) . . . . ?
C47 N5 C49 O12 22.6(5) . . . . ?
C47 N5 C49 N4 -156.9(3) . . . . ?
C47 N8 C44 N7 82.1(4) . . . . ?
C47 N8 C44 C43 -166.3(3) . . . . ?
C47 N8 C45 O10 -11.1(5) . . . . ?
C47 N8 C45 N9 167.6(3) . . . . ?
C49 N4 C50 N3 -108.3(3) . . . . ?
C49 N4 C50 C48 3.5(4) . . . . ?
C49 N5 C48 N6 120.9(3) . . . . ?
C49 N5 C48 C50 8.4(3) . . . . ?
C49 N5 C47 N8 -125.8(3) . . . . ?
C50 N3 C51 O13 174.9(3) . . . . ?
C50 N3 C51 N6 -4.9(3) . . . . ?
C50 N4 C49 O12 -178.0(3) . . . . ?
C50 N4 C49 N5 1.6(4) . . . . ?
C51 N3 C50 N4 119.3(3) . . . . ?
C51 N3 C50 C48 7.5(3) . . . . ?
C51 N6 C48 N5 -107.8(3) . . . . ?
C51 N6 C48 C50 4.7(3) . . . . ?
C51 N6 C46 N7 112.2(3) . . . . ?
O5 Zn1 O1 C20 -104.7(4) . . . . ?
O5' Zn1 O1 C20 -115.9(8) . . . . ?
O14 C52 O5 Zn1 27.5(14) . . . . ?
O14' C52' O5' Zn1 34(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 492 electrons were 
found in a volume of 1398Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Formula Unit 
which account for 480 electrons 
per unit cell.
;
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 -0.837 0.000 0.000 698.9 246.3 '24 H2O'
2 -0.658 0.500 0.500 698.9 246.3 '24 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_wust-2
_database_code_depnum_ccdc_archive 'CCDC 2243531'
loop_
_audit_author_name
_audit_author_address
'Binbin Tu'
;Central China Normal University
China
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 Cd2 N4 O16, C48 H48 N32 O16, 42[H2O]'
_chemical_formula_sum            'C51 H90 Cd N18 O37'
_chemical_formula_weight         1659.80
_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 0.0148 0.0070 '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 0.1145 3.7303 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   15.0854(5)
_cell_length_b                   15.8414(6)
_cell_length_c                   16.6026(6)
_cell_angle_alpha                77.578(2)
_cell_angle_beta                 73.354(2)
_cell_angle_gamma                78.4180(10)
_cell_volume                     3671.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.90
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.141
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11963
_reflns_number_total             15015
_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       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         15015
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.060
_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)+(0.1000P)²+2.0168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1676
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O3(0.5) O4(0.5)
4.a Rotating group:
 O17(H17A,H17B)
4.b Ternary CH refined with riding coordinates:
 C28(H28), C29(H29), C33(H33), C35(H35), C40(H40), C42(H42), C46(H46), C47(H47)
4.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C31(H31A,H31B), C32(H32A,H32B), C37(H37A,H37B), C38(H38A,
 H38B), C43(H43A,H43B), C44(H44A,H44B), C49(H49A,H49B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4A), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16A), C17(H17), C18(H18), C52(H52), C8(H8)
4.e Tetrahedral OH refined with riding coordinates:
 O16(H16)
4.f Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
4.g Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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 0.60645(2) 0.31829(2) 0.29973(2) 0.04431(10) Uani 1 1 d . . . . .
O1 O 0.60576(18) 0.20275(15) 0.42804(16) 0.0537(6) Uani 1 1 d . . . . .
O2 O 0.5378(2) 0.19088(16) 0.33012(17) 0.0605(7) Uani 1 1 d . . . . .
O3 O 0.4484(3) 0.0637(2) 0.3498(3) 0.0381(9) Uani 0.5 1 d . . P . .
H3 H 0.487333 0.094607 0.316184 0.057 Uiso 1 1 calc R U . . .
O4 O 0.3798(5) -0.0728(4) 0.4490(4) 0.0745(17) Uani 0.5 1 d . . P . .
H4 H 0.365691 -0.118874 0.482357 0.112 Uiso 1 1 calc R U . . .
O5 O 0.54303(18) 0.33647(16) 0.18302(14) 0.0529(6) Uani 1 1 d . . . . .
O6 O 0.58943(19) 0.45693(18) 0.19132(15) 0.0573(7) Uani 1 1 d . . . . .
O7 O 0.46661(19) 0.32986(16) 0.06554(16) 0.0537(6) Uani 1 1 d . . . . .
H7 H 0.489691 0.309345 0.107393 0.081 Uiso 1 1 calc R U . . .
O8 O 0.34694(17) 0.27524(16) 0.46045(15) 0.0498(6) Uani 1 1 d . . . . .
O9 O -0.00195(18) 0.17601(18) 0.41148(19) 0.0632(7) Uani 1 1 d . . . . .
O10 O 0.00424(17) 0.36015(17) 0.21275(16) 0.0551(6) Uani 1 1 d . . . . .
O11 O 0.35362(16) 0.46320(16) 0.25673(15) 0.0478(5) Uani 1 1 d . . . . .
O12 O 0.25842(18) 0.70964(18) 0.20012(16) 0.0584(7) Uani 1 1 d . . . . .
O13 O -0.09691(16) 0.60273(16) 0.16157(15) 0.0494(6) Uani 1 1 d . . . . .
O14 O -0.24422(16) 0.75516(15) 0.29773(16) 0.0469(5) Uani 1 1 d . . . . .
O15 O 0.10647(16) 0.85034(17) 0.34391(18) 0.0564(6) Uani 1 1 d . . . . .
O16 O 0.7472(2) 0.2474(3) 0.2137(2) 0.1057(14) Uani 1 1 d . . . . .
H16 H 0.752995 0.193299 0.231594 0.158 Uiso 1 1 calc R U . . .
O17 O 0.46565(17) 0.39103(15) 0.37391(15) 0.0478(5) Uani 1 1 d . . . . .
H17A H 0.425305 0.352578 0.404633 0.072 Uiso 1 1 d R U . . .
H17B H 0.431805 0.426266 0.338082 0.072 Uiso 1 1 d R U . . .
N1 N 0.69801(19) 0.38577(18) 0.34513(16) 0.0419(6) Uani 1 1 d . . . . .
N2 N 1.45160(19) 0.7015(2) 0.3990(2) 0.0509(7) Uani 1 1 d . . . . .
N3 N 0.26055(19) 0.16337(18) 0.49578(17) 0.0422(6) Uani 1 1 d . . . . .
N4 N 0.11771(19) 0.12722(18) 0.47837(18) 0.0433(6) Uani 1 1 d . . . . .
N5 N 0.1513(2) 0.1915(2) 0.34257(19) 0.0516(7) Uani 1 1 d . . . . .
N6 N 0.28915(18) 0.23317(18) 0.36207(17) 0.0414(6) Uani 1 1 d . . . . .
N7 N 0.29387(19) 0.34688(18) 0.23792(17) 0.0428(6) Uani 1 1 d . . . . .
N8 N 0.1548(2) 0.30668(19) 0.21955(18) 0.0487(7) Uani 1 1 d . . . . .
N9 N 0.12673(19) 0.43684(18) 0.14222(17) 0.0423(6) Uani 1 1 d . . . . .
N10 N 0.2680(2) 0.47699(19) 0.15834(19) 0.0467(7) Uani 1 1 d . . . . .
N11 N 0.20265(19) 0.62941(18) 0.12890(17) 0.0443(6) Uani 1 1 d . . . . .
N12 N 0.06390(19) 0.58939(18) 0.10791(19) 0.0456(6) Uani 1 1 d . . . . .
N13 N -0.01455(19) 0.71793(19) 0.13967(18) 0.0456(6) Uani 1 1 d . . . . .
N14 N 0.1279(2) 0.7622(2) 0.1483(2) 0.0536(7) Uani 1 1 d . . . . .
N15 N 0.0255(2) 0.8567(2) 0.24393(19) 0.0524(7) Uani 1 1 d . . . . .
N16 N -0.11640(19) 0.8239(2) 0.22282(18) 0.0465(7) Uani 1 1 d . . . . .
N17 N -0.19191(18) 0.85277(17) 0.35231(17) 0.0423(6) Uani 1 1 d . . . . .
N18 N -0.05265(19) 0.89520(18) 0.36867(19) 0.0457(6) Uani 1 1 d . . . . .
C1 C 0.7674(2) 0.3370(2) 0.3769(2) 0.0482(8) Uani 1 1 d . . . . .
H1 H 0.767661 0.275564 0.391707 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8387(2) 0.3712(2) 0.3891(2) 0.0496(8) Uani 1 1 d . . . . .
H2 H 0.886534 0.333598 0.411566 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8407(2) 0.4604(2) 0.36863(19) 0.0437(7) Uani 1 1 d . . . . .
C4 C 0.7672(2) 0.5116(2) 0.3381(2) 0.0464(8) Uani 1 1 d . . . . .
H4A H 0.764405 0.573321 0.324651 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6978(2) 0.4723(2) 0.32708(19) 0.0431(7) Uani 1 1 d . . . . .
H5 H 0.648176 0.508413 0.305915 0.052 Uiso 1 1 calc R U . . .
C6 C 0.9175(2) 0.5006(2) 0.3774(2) 0.0481(8) Uani 1 1 d . . . . .
C7 C 1.0048(3) 0.4515(3) 0.3776(2) 0.0587(10) Uani 1 1 d . . . . .
H7A H 1.015145 0.391061 0.374028 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9783(3) 0.6271(3) 0.3898(3) 0.0691(12) Uani 1 1 d . . . . .
H10 H 0.968189 0.687165 0.394610 0.083 Uiso 1 1 calc R U . . .
C11 C 0.9049(3) 0.5892(3) 0.3841(3) 0.0621(11) Uani 1 1 d . . . . .
H11 H 0.845635 0.623911 0.384695 0.075 Uiso 1 1 calc R U . . .
C12 C 1.1408(3) 0.6228(3) 0.3926(2) 0.0570(9) Uani 1 1 d . . . . .
H12 H 1.129429 0.684768 0.385513 0.068 Uiso 1 1 calc R U . . .
C13 C 1.2210(3) 0.5856(3) 0.4045(3) 0.0725(12) Uani 1 1 d . . . . .
H13 H 1.231565 0.523474 0.415069 0.087 Uiso 1 1 calc R U . . .
C14 C 1.2976(3) 0.6302(3) 0.4033(3) 0.0599(10) Uani 1 1 d . . . . .
C15 C 1.3729(3) 0.5786(3) 0.4359(3) 0.0743(12) Uani 1 1 d . . . . .
H15 H 1.370651 0.518667 0.459948 0.089 Uiso 1 1 calc R U . . .
C16 C 1.4482(3) 0.6163(3) 0.4322(3) 0.0726(12) Uani 1 1 d . . . . .
H16A H 1.498769 0.582068 0.453143 0.087 Uiso 1 1 calc R U . . .
C17 C 1.3013(3) 0.7167(3) 0.3794(3) 0.0682(12) Uani 1 1 d . . . . .
H17 H 1.249008 0.754830 0.364686 0.082 Uiso 1 1 calc R U . . .
C18 C 1.3797(3) 0.7501(3) 0.3762(3) 0.0683(12) Uani 1 1 d . . . . .
H18 H 1.381369 0.810828 0.356654 0.082 Uiso 1 1 calc R U . . .
C19 C 1.5362(3) 0.7378(3) 0.3937(3) 0.0688(12) Uani 1 1 d . . . . .
H19A H 1.539636 0.739917 0.451251 0.103 Uiso 1 1 calc R U . . .
H19B H 1.533396 0.796939 0.360398 0.103 Uiso 1 1 calc R U . . .
H19C H 1.591752 0.700552 0.365877 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5603(3) 0.1621(2) 0.4006(2) 0.0489(8) Uani 1 1 d . . . . .
C21 C 0.5294(2) 0.07812(19) 0.4517(2) 0.0419(7) Uani 1 1 d . . . . .
C22 C 0.4731(2) 0.0351(2) 0.4249(2) 0.0436(7) Uani 1 1 d . . . . .
C23 C 0.4437(2) -0.0423(2) 0.4729(2) 0.0435(7) Uani 1 1 d . . . . .
C26 C 0.2745(2) 0.1316(2) 0.5804(2) 0.0448(7) Uani 1 1 d . . . . .
H26A H 0.296824 0.067954 0.586164 0.054 Uiso 1 1 calc R U . . .
H26B H 0.324040 0.160125 0.587119 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3029(2) 0.2289(2) 0.4408(2) 0.0417(7) Uani 1 1 d . . . . .
C28 C 0.2197(2) 0.1155(2) 0.4537(2) 0.0414(7) Uani 1 1 d . . . . .
H28 H 0.247401 0.052315 0.458831 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2422(2) 0.1626(2) 0.3604(2) 0.0446(7) Uani 1 1 d . . . . .
H29 H 0.283047 0.122471 0.321069 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0806(3) 0.1656(2) 0.4107(2) 0.0501(8) Uani 1 1 d . . . . .
C31 C 0.1402(3) 0.2171(3) 0.2566(3) 0.0594(10) Uani 1 1 d . . . . .
H31A H 0.076286 0.210083 0.256928 0.071 Uiso 1 1 calc R U . . .
H31B H 0.185103 0.177328 0.220142 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3465(2) 0.2774(2) 0.2846(2) 0.0431(7) Uani 1 1 d . . . . .
H32A H 0.393914 0.301793 0.299695 0.052 Uiso 1 1 calc R U . . .
H32B H 0.380119 0.233952 0.247165 0.052 Uiso 1 1 calc R U . . .
C33 C 0.2474(2) 0.3304(2) 0.1791(2) 0.0445(7) Uani 1 1 d . . . . .
H33 H 0.287550 0.286867 0.143079 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3096(2) 0.4321(2) 0.2218(2) 0.0436(7) Uani 1 1 d . . . . .
C35 C 0.2280(2) 0.4206(2) 0.1251(2) 0.0440(7) Uani 1 1 d . . . . .
H35 H 0.257948 0.419965 0.063061 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0871(2) 0.3676(2) 0.1931(2) 0.0450(8) Uani 1 1 d . . . . .
C37 C 0.0777(2) 0.5029(2) 0.0883(2) 0.0471(8) Uani 1 1 d . . . . .
H37A H 0.113639 0.503638 0.028057 0.056 Uiso 1 1 calc R U . . .
H37B H 0.015915 0.486525 0.094090 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2839(2) 0.5641(2) 0.1153(2) 0.0493(8) Uani 1 1 d . . . . .
H38A H 0.333122 0.580908 0.134723 0.059 Uiso 1 1 calc R U . . .
H38B H 0.307763 0.563383 0.053274 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2019(2) 0.7011(2) 0.1637(2) 0.0491(8) Uani 1 1 d . . . . .
C40 C 0.1348(2) 0.6460(2) 0.0788(2) 0.0429(7) Uani 1 1 d . . . . .
H40 H 0.166013 0.647357 0.016742 0.052 Uiso 1 1 calc R U . . .
C41 C -0.0233(2) 0.6331(2) 0.1393(2) 0.0446(8) Uani 1 1 d . . . . .
C42 C 0.0796(2) 0.7359(2) 0.0965(2) 0.0464(8) Uani 1 1 d . . . . .
H42 H 0.080646 0.778448 0.042261 0.056 Uiso 1 1 calc R U . . .
C43 C -0.0944(2) 0.7862(2) 0.1458(2) 0.0497(8) Uani 1 1 d . . . . .
H43A H -0.149399 0.762027 0.144316 0.060 Uiso 1 1 calc R U . . .
H43B H -0.081694 0.833013 0.095576 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1078(3) 0.8478(3) 0.1713(3) 0.0573(10) Uani 1 1 d . . . . .
H44A H 0.096771 0.891955 0.121620 0.069 Uiso 1 1 calc R U . . .
H44B H 0.162754 0.859706 0.185922 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0343(2) 0.8655(2) 0.3207(2) 0.0475(8) Uani 1 1 d . . . . .
C46 C -0.0687(3) 0.8892(2) 0.2330(2) 0.0490(8) Uani 1 1 d . . . . .
H46 H -0.069536 0.941330 0.186770 0.059 Uiso 1 1 calc R U . . .
C47 C -0.1230(2) 0.9126(2) 0.3209(2) 0.0444(7) Uani 1 1 d . . . . .
H47 H -0.153399 0.975012 0.316511 0.053 Uiso 1 1 calc R U . . .
C48 C -0.1899(2) 0.8047(2) 0.2909(2) 0.0427(7) Uani 1 1 d . . . . .
C49 C -0.0671(2) 0.9262(2) 0.4479(2) 0.0448(7) Uani 1 1 d . . . . .
H49A H -0.005376 0.928830 0.456297 0.054 Uiso 1 1 calc R U . . .
H49B H -0.101779 0.986389 0.443386 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5552(2) 0.4161(2) 0.1548(2) 0.0478(8) Uani 1 1 d . . . . .
C51 C 0.5257(2) 0.4590(2) 0.07484(19) 0.0396(7) Uani 1 1 d . . . . .
C52 C 0.5406(2) 0.5448(2) 0.03967(19) 0.0429(7) Uani 1 1 d . . . . .
H52 H 0.568352 0.575343 0.067108 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4844(2) 0.4142(2) 0.03451(19) 0.0407(7) Uani 1 1 d . . . . .
C9 C 1.0639(3) 0.5795(3) 0.3886(2) 0.0556(9) Uani 1 1 d . U . . .
C8 C 1.0778(3) 0.4911(3) 0.3830(2) 0.0602(10) Uani 1 1 d . U . . .
H8 H 1.137455 0.457179 0.382808 0.072 Uiso 1 1 calc R 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 O1 2.491(3) . ?
Cd1 O2 2.345(2) . ?
Cd1 O5 2.338(2) . ?
Cd1 O6 2.543(3) . ?
Cd1 O16 2.409(4) . ?
Cd1 O17 2.342(3) . ?
Cd1 N1 2.270(2) . ?
O1 C20 1.256(4) . ?
O2 C20 1.275(4) . ?
O3 H3 0.8400 . ?
O3 C22 1.361(5) . ?
O4 H4 0.8400 . ?
O4 C23 1.344(7) . ?
O5 C50 1.279(4) . ?
O6 C50 1.239(4) . ?
O7 H7 0.8400 . ?
O7 C53 1.375(4) . ?
O8 C27 1.228(4) . ?
O9 C30 1.219(4) . ?
O10 C36 1.221(4) . ?
O11 C34 1.223(4) . ?
O12 C39 1.219(4) . ?
O13 C41 1.227(4) . ?
O14 C48 1.212(4) . ?
O15 C45 1.219(4) . ?
O16 H16 0.8400 . ?
O17 H17A 0.9159 . ?
O17 H17B 0.9181 . ?
N1 C1 1.337(4) . ?
N1 C5 1.338(4) . ?
N2 C16 1.349(6) . ?
N2 C18 1.299(5) . ?
N2 C19 1.474(4) . ?
N3 C26 1.447(4) . ?
N3 C27 1.358(4) . ?
N3 C28 1.451(4) . ?
N4 C28 1.458(4) . ?
N4 C30 1.369(4) . ?
N4 C49 1.441(4) 2_566 ?
N5 C29 1.448(4) . ?
N5 C30 1.368(5) . ?
N5 C31 1.446(5) . ?
N6 C27 1.367(4) . ?
N6 C29 1.448(4) . ?
N6 C32 1.453(4) . ?
N7 C32 1.441(4) . ?
N7 C33 1.446(4) . ?
N7 C34 1.373(4) . ?
N8 C31 1.454(4) . ?
N8 C33 1.453(4) . ?
N8 C36 1.358(5) . ?
N9 C35 1.450(4) . ?
N9 C36 1.360(4) . ?
N9 C37 1.453(4) . ?
N10 C34 1.373(4) . ?
N10 C35 1.446(4) . ?
N10 C38 1.444(4) . ?
N11 C38 1.434(5) . ?
N11 C39 1.378(5) . ?
N11 C40 1.447(4) . ?
N12 C37 1.437(4) . ?
N12 C40 1.444(4) . ?
N12 C41 1.370(5) . ?
N13 C41 1.378(4) . ?
N13 C42 1.450(4) . ?
N13 C43 1.444(4) . ?
N14 C39 1.368(5) . ?
N14 C42 1.442(4) . ?
N14 C44 1.439(5) . ?
N15 C44 1.470(5) . ?
N15 C45 1.358(5) . ?
N15 C46 1.460(5) . ?
N16 C43 1.452(4) . ?
N16 C46 1.436(4) . ?
N16 C48 1.367(5) . ?
N17 C26 1.435(4) 2_566 ?
N17 C47 1.457(4) . ?
N17 C48 1.387(4) . ?
N18 C45 1.375(5) . ?
N18 C47 1.449(4) . ?
N18 C49 1.446(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 C4 1.388(5) . ?
C3 C6 1.485(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 C11 1.403(6) . ?
C7 H7A 0.9500 . ?
C7 C8 1.405(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C10 C9 1.355(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.285(6) . ?
C12 C9 1.484(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.465(5) . ?
C14 C15 1.429(6) . ?
C14 C17 1.349(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(6) . ?
C16 H16A 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.498(5) . ?
C21 C22 1.402(5) . ?
C21 C23 1.395(5) 2_656 ?
C22 C23 1.389(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.540(5) . ?
C29 H29 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C35 1.537(5) . ?
C35 H35 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40 1.0000 . ?
C40 C42 1.539(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46 1.0000 . ?
C46 C47 1.537(5) . ?
C47 H47 1.0000 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.500(4) . ?
C51 C52 1.395(5) . ?
C51 C53 1.400(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(4) 2_665 ?
C9 C8 1.393(6) . ?
C8 H8 0.9500 . ?

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
O1 Cd1 O6 168.06(8) . . ?
O2 Cd1 O1 54.32(8) . . ?
O2 Cd1 O6 130.98(8) . . ?
O2 Cd1 O16 90.52(12) . . ?
O5 Cd1 O1 133.08(8) . . ?
O5 Cd1 O2 78.77(9) . . ?
O5 Cd1 O6 53.47(8) . . ?
O5 Cd1 O16 86.52(10) . . ?
O5 Cd1 O17 89.26(9) . . ?
O16 Cd1 O1 94.19(12) . . ?
O16 Cd1 O6 96.34(12) . . ?
O17 Cd1 O1 89.43(8) . . ?
O17 Cd1 O2 89.65(9) . . ?
O17 Cd1 O6 80.30(9) . . ?
O17 Cd1 O16 175.65(10) . . ?
N1 Cd1 O1 88.39(9) . . ?
N1 Cd1 O2 142.49(9) . . ?
N1 Cd1 O5 138.45(9) . . ?
N1 Cd1 O6 86.38(9) . . ?
N1 Cd1 O16 88.07(10) . . ?
N1 Cd1 O17 94.44(9) . . ?
C20 O1 Cd1 88.8(2) . . ?
C20 O2 Cd1 95.0(2) . . ?
C22 O3 H3 109.5 . . ?
C23 O4 H4 109.5 . . ?
C50 O5 Cd1 96.45(19) . . ?
C50 O6 Cd1 87.9(2) . . ?
C53 O7 H7 109.5 . . ?
Cd1 O16 H16 109.5 . . ?
Cd1 O17 H17A 111.3 . . ?
Cd1 O17 H17B 112.5 . . ?
H17A O17 H17B 101.7 . . ?
C1 N1 Cd1 118.7(2) . . ?
C1 N1 C5 117.2(3) . . ?
C5 N1 Cd1 122.8(2) . . ?
C16 N2 C19 118.4(4) . . ?
C18 N2 C16 119.7(3) . . ?
C18 N2 C19 121.8(4) . . ?
C26 N3 C28 123.0(3) . . ?
C27 N3 C26 123.2(3) . . ?
C27 N3 C28 112.1(3) . . ?
C30 N4 C28 111.9(3) . . ?
C30 N4 C49 122.0(3) . 2_566 ?
C49 N4 C28 121.5(3) 2_566 . ?
C30 N5 C29 111.9(3) . . ?
C30 N5 C31 122.6(3) . . ?
C31 N5 C29 122.3(3) . . ?
C27 N6 C29 111.5(3) . . ?
C27 N6 C32 122.6(3) . . ?
C29 N6 C32 121.3(3) . . ?
C32 N7 C33 121.9(3) . . ?
C34 N7 C32 122.5(3) . . ?
C34 N7 C33 111.9(3) . . ?
C33 N8 C31 122.2(3) . . ?
C36 N8 C31 122.4(3) . . ?
C36 N8 C33 111.7(3) . . ?
C35 N9 C37 122.5(3) . . ?
C36 N9 C35 112.0(3) . . ?
C36 N9 C37 122.1(3) . . ?
C34 N10 C35 112.2(3) . . ?
C34 N10 C38 123.0(3) . . ?
C38 N10 C35 122.9(3) . . ?
C38 N11 C40 122.5(3) . . ?
C39 N11 C38 121.0(3) . . ?
C39 N11 C40 111.8(3) . . ?
C37 N12 C40 123.8(3) . . ?
C41 N12 C37 122.2(3) . . ?
C41 N12 C40 112.4(3) . . ?
C41 N13 C42 111.2(3) . . ?
C41 N13 C43 121.3(3) . . ?
C43 N13 C42 121.9(3) . . ?
C39 N14 C42 112.5(3) . . ?
C39 N14 C44 123.8(3) . . ?
C44 N14 C42 123.2(3) . . ?
C45 N15 C44 121.1(3) . . ?
C45 N15 C46 112.6(3) . . ?
C46 N15 C44 122.4(3) . . ?
C46 N16 C43 124.0(3) . . ?
C48 N16 C43 122.6(3) . . ?
C48 N16 C46 113.2(3) . . ?
C26 N17 C47 122.1(3) 2_566 . ?
C48 N17 C26 121.4(3) . 2_566 ?
C48 N17 C47 111.5(3) . . ?
C45 N18 C47 111.8(3) . . ?
C45 N18 C49 123.2(3) . . ?
C47 N18 C49 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C6 122.5(3) . . ?
C4 C3 C6 120.7(3) . . ?
C3 C4 H4A 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C7 C6 C3 120.6(3) . . ?
C7 C6 C11 118.1(3) . . ?
C11 C6 C3 121.3(3) . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 C8 120.0(4) . . ?
C8 C7 H7A 120.0 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 H12 116.4 . . ?
C13 C12 C9 127.1(4) . . ?
C9 C12 H12 116.4 . . ?
C12 C13 H13 117.0 . . ?
C12 C13 C14 125.9(5) . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C13 117.1(4) . . ?
C17 C14 C13 126.3(4) . . ?
C17 C14 C15 116.5(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
N2 C16 C15 120.8(4) . . ?
N2 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C14 C17 H17 119.6 . . ?
C14 C17 C18 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
N2 C18 C17 122.3(4) . . ?
N2 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 O2 121.8(3) . . ?
O1 C20 C21 119.9(3) . . ?
O2 C20 C21 118.2(3) . . ?
C22 C21 C20 120.6(3) . . ?
C23 C21 C20 120.0(3) 2_656 . ?
C23 C21 C22 119.4(3) 2_656 . ?
O3 C22 C21 122.5(3) . . ?
O3 C22 C23 116.8(3) . . ?
C23 C22 C21 120.6(3) . . ?
O4 C23 C21 122.8(4) . 2_656 ?
O4 C23 C22 116.6(4) . . ?
C22 C23 C21 120.0(3) . 2_656 ?
N3 C26 H26A 108.8 . . ?
N3 C26 H26B 108.8 . . ?
N17 C26 N3 113.8(3) 2_566 . ?
N17 C26 H26A 108.8 2_566 . ?
N17 C26 H26B 108.8 2_566 . ?
H26A C26 H26B 107.7 . . ?
O8 C27 N3 124.2(3) . . ?
O8 C27 N6 126.8(3) . . ?
N3 C27 N6 109.1(3) . . ?
N3 C28 N4 114.4(3) . . ?
N3 C28 H28 111.8 . . ?
N3 C28 C29 103.2(2) . . ?
N4 C28 H28 111.8 . . ?
N4 C28 C29 103.1(3) . . ?
C29 C28 H28 111.8 . . ?
N5 C29 C28 104.0(3) . . ?
N5 C29 H29 111.5 . . ?
N6 C29 N5 113.9(3) . . ?
N6 C29 C28 103.8(3) . . ?
N6 C29 H29 111.5 . . ?
C28 C29 H29 111.5 . . ?
O9 C30 N4 125.7(4) . . ?
O9 C30 N5 125.8(3) . . ?
N5 C30 N4 108.6(3) . . ?
N5 C31 N8 113.4(3) . . ?
N5 C31 H31A 108.9 . . ?
N5 C31 H31B 108.9 . . ?
N8 C31 H31A 108.9 . . ?
N8 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N6 C32 H32A 108.8 . . ?
N6 C32 H32B 108.8 . . ?
N7 C32 N6 113.7(3) . . ?
N7 C32 H32A 108.8 . . ?
N7 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N7 C33 N8 113.7(3) . . ?
N7 C33 H33 111.7 . . ?
N7 C33 C35 103.9(3) . . ?
N8 C33 H33 111.7 . . ?
N8 C33 C35 103.6(3) . . ?
C35 C33 H33 111.7 . . ?
O11 C34 N7 126.5(3) . . ?
O11 C34 N10 125.3(3) . . ?
N7 C34 N10 108.1(3) . . ?
N9 C35 C33 103.3(3) . . ?
N9 C35 H35 111.5 . . ?
N10 C35 N9 115.0(3) . . ?
N10 C35 C33 103.5(2) . . ?
N10 C35 H35 111.5 . . ?
C33 C35 H35 111.5 . . ?
O10 C36 N8 124.6(3) . . ?
O10 C36 N9 126.4(3) . . ?
N8 C36 N9 109.0(3) . . ?
N9 C37 H37A 108.8 . . ?
N9 C37 H37B 108.8 . . ?
N12 C37 N9 113.8(3) . . ?
N12 C37 H37A 108.8 . . ?
N12 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N10 C38 H38A 108.6 . . ?
N10 C38 H38B 108.6 . . ?
N11 C38 N10 114.5(3) . . ?
N11 C38 H38A 108.6 . . ?
N11 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
O12 C39 N11 126.2(4) . . ?
O12 C39 N14 125.9(4) . . ?
N14 C39 N11 107.9(3) . . ?
N11 C40 H40 111.4 . . ?
N11 C40 C42 103.5(3) . . ?
N12 C40 N11 115.0(3) . . ?
N12 C40 H40 111.4 . . ?
N12 C40 C42 103.4(3) . . ?
C42 C40 H40 111.4 . . ?
O13 C41 N12 126.0(3) . . ?
O13 C41 N13 125.6(3) . . ?
N12 C41 N13 108.3(3) . . ?
N13 C42 C40 104.0(3) . . ?
N13 C42 H42 111.2 . . ?
N14 C42 N13 115.0(3) . . ?
N14 C42 C40 103.6(3) . . ?
N14 C42 H42 111.2 . . ?
C40 C42 H42 111.2 . . ?
N13 C43 N16 113.0(3) . . ?
N13 C43 H43A 109.0 . . ?
N13 C43 H43B 109.0 . . ?
N16 C43 H43A 109.0 . . ?
N16 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
N14 C44 N15 112.3(3) . . ?
N14 C44 H44A 109.1 . . ?
N14 C44 H44B 109.1 . . ?
N15 C44 H44A 109.1 . . ?
N15 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
O15 C45 N15 126.4(3) . . ?
O15 C45 N18 125.2(3) . . ?
N15 C45 N18 108.3(3) . . ?
N15 C46 H46 111.7 . . ?
N15 C46 C47 102.8(3) . . ?
N16 C46 N15 114.5(3) . . ?
N16 C46 H46 111.7 . . ?
N16 C46 C47 103.8(3) . . ?
C47 C46 H46 111.7 . . ?
N17 C47 C46 103.6(3) . . ?
N17 C47 H47 111.7 . . ?
N18 C47 N17 113.6(3) . . ?
N18 C47 C46 104.2(3) . . ?
N18 C47 H47 111.7 . . ?
C46 C47 H47 111.7 . . ?
O14 C48 N16 127.1(3) . . ?
O14 C48 N17 125.3(3) . . ?
N16 C48 N17 107.6(3) . . ?
N4 C49 N18 114.0(3) 2_566 . ?
N4 C49 H49A 108.7 2_566 . ?
N4 C49 H49B 108.7 2_566 . ?
N18 C49 H49A 108.7 . . ?
N18 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
O5 C50 C51 117.0(3) . . ?
O6 C50 O5 122.1(3) . . ?
O6 C50 C51 120.9(3) . . ?
C52 C51 C50 119.2(3) . . ?
C53 C51 C50 121.3(3) . . ?
C53 C51 C52 119.5(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(3) 2_665 . ?
C53 C52 H52 119.6 2_665 . ?
O7 C53 C51 123.0(3) . . ?
O7 C53 C52 117.3(3) . 2_665 ?
C52 C53 C51 119.7(3) 2_665 . ?
C10 C9 C12 119.3(4) . . ?
C10 C9 C8 119.2(4) . . ?
C8 C9 C12 121.5(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?

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 O1 C20 O2 0.7(3) . . . . ?
Cd1 O1 C20 C21 -178.2(3) . . . . ?
Cd1 O2 C20 O1 -0.7(4) . . . . ?
Cd1 O2 C20 C21 178.2(3) . . . . ?
Cd1 O5 C50 O6 -1.6(4) . . . . ?
Cd1 O5 C50 C51 178.7(3) . . . . ?
Cd1 O6 C50 O5 1.5(4) . . . . ?
Cd1 O6 C50 C51 -178.9(3) . . . . ?
Cd1 N1 C1 C2 165.6(3) . . . . ?
Cd1 N1 C5 C4 -165.4(2) . . . . ?
O1 C20 C21 C22 175.5(3) . . . . ?
O1 C20 C21 C23 -4.1(5) . . . 2_656 ?
O2 C20 C21 C22 -3.4(5) . . . . ?
O2 C20 C21 C23 177.0(3) . . . 2_656 ?
O3 C22 C23 O4 -11.8(6) . . . . ?
O3 C22 C23 C21 176.6(3) . . . 2_656 ?
O5 C50 C51 C52 -177.7(3) . . . . ?
O5 C50 C51 C53 1.6(5) . . . . ?
O6 C50 C51 C52 2.6(5) . . . . ?
O6 C50 C51 C53 -178.1(3) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N3 C28 C29 N5 -121.8(3) . . . . ?
N3 C28 C29 N6 -2.4(3) . . . . ?
N4 C28 C29 N5 -2.4(3) . . . . ?
N4 C28 C29 N6 117.0(3) . . . . ?
N7 C33 C35 N9 -118.7(3) . . . . ?
N7 C33 C35 N10 1.5(3) . . . . ?
N8 C33 C35 N9 0.4(3) . . . . ?
N8 C33 C35 N10 120.6(3) . . . . ?
N11 C40 C42 N13 -115.9(3) . . . . ?
N11 C40 C42 N14 4.7(3) . . . . ?
N12 C40 C42 N13 4.4(3) . . . . ?
N12 C40 C42 N14 125.0(3) . . . . ?
N15 C46 C47 N17 -116.0(3) . . . . ?
N15 C46 C47 N18 3.0(3) . . . . ?
N16 C46 C47 N17 3.5(3) . . . . ?
N16 C46 C47 N18 122.5(3) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C6 -177.6(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C2 C3 C6 C7 22.6(5) . . . . ?
C2 C3 C6 C11 -158.6(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C6 C7 C8 177.8(3) . . . . ?
C3 C6 C11 C10 -178.1(4) . . . . ?
C4 C3 C6 C7 -156.6(3) . . . . ?
C4 C3 C6 C11 22.2(5) . . . . ?
C5 N1 C1 C2 -1.9(5) . . . . ?
C6 C3 C4 C5 177.4(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C6 C11 C10 0.7(6) . . . . ?
C10 C9 C8 C7 0.7(6) . . . . ?
C11 C6 C7 C8 -1.0(5) . . . . ?
C11 C10 C9 C12 178.4(4) . . . . ?
C11 C10 C9 C8 -1.1(6) . . . . ?
C12 C13 C14 C15 166.8(5) . . . . ?
C12 C13 C14 C17 -8.7(8) . . . . ?
C12 C9 C8 C7 -178.7(3) . . . . ?
C13 C12 C9 C10 169.1(4) . . . . ?
C13 C12 C9 C8 -11.5(6) . . . . ?
C13 C14 C15 C16 176.7(4) . . . . ?
C13 C14 C17 C18 -176.0(4) . . . . ?
C14 C15 C16 N2 0.7(7) . . . . ?
C14 C17 C18 N2 -2.9(8) . . . . ?
C15 C14 C17 C18 8.5(7) . . . . ?
C16 N2 C18 C17 -4.3(7) . . . . ?
C17 C14 C15 C16 -7.4(7) . . . . ?
C18 N2 C16 C15 5.2(6) . . . . ?
C19 N2 C16 C15 -177.7(4) . . . . ?
C19 N2 C18 C17 178.8(4) . . . . ?
C20 C21 C22 O3 3.9(5) . . . . ?
C20 C21 C22 C23 -179.3(3) . . . . ?
C21 C22 C23 O4 171.2(4) . . . . ?
C21 C22 C23 C21 -0.4(5) . . . 2_656 ?
C23 C21 C22 O3 -176.4(3) 2_656 . . . ?
C23 C21 C22 C23 0.4(5) 2_656 . . . ?
C26 N3 C27 O8 -10.0(5) . . . . ?
C26 N3 C27 N6 169.4(3) . . . . ?
C26 N3 C28 N4 82.4(4) . . . . ?
C26 N3 C28 C29 -166.4(3) . . . . ?
C26 N17 C47 N18 86.8(4) 2_566 . . . ?
C26 N17 C47 C46 -160.9(3) 2_566 . . . ?
C26 N17 C48 O14 -18.8(5) 2_566 . . . ?
C26 N17 C48 N16 161.1(3) 2_566 . . . ?
C27 N3 C26 N17 114.8(3) . . . 2_566 ?
C27 N3 C28 N4 -111.9(3) . . . . ?
C27 N3 C28 C29 -0.6(3) . . . . ?
C27 N6 C29 N5 117.1(3) . . . . ?
C27 N6 C29 C28 4.7(4) . . . . ?
C27 N6 C32 N7 -121.4(3) . . . . ?
C28 N3 C26 N17 -81.0(4) . . . 2_566 ?
C28 N3 C27 O8 -175.7(3) . . . . ?
C28 N3 C27 N6 3.6(4) . . . . ?
C28 N4 C30 O9 173.2(3) . . . . ?
C28 N4 C30 N5 -7.8(4) . . . . ?
C29 N5 C30 O9 -175.0(4) . . . . ?
C29 N5 C30 N4 6.0(4) . . . . ?
C29 N5 C31 N8 -82.4(5) . . . . ?
C29 N6 C27 O8 174.0(3) . . . . ?
C29 N6 C27 N3 -5.3(4) . . . . ?
C29 N6 C32 N7 84.6(4) . . . . ?
C30 N4 C28 N3 117.6(3) . . . . ?
C30 N4 C28 C29 6.3(3) . . . . ?
C30 N5 C29 N6 -114.3(3) . . . . ?
C30 N5 C29 C28 -2.0(4) . . . . ?
C30 N5 C31 N8 119.2(4) . . . . ?
C31 N5 C29 N6 85.2(4) . . . . ?
C31 N5 C29 C28 -162.5(3) . . . . ?
C31 N5 C30 O9 -14.6(6) . . . . ?
C31 N5 C30 N4 166.4(3) . . . . ?
C31 N8 C33 N7 -86.1(4) . . . . ?
C31 N8 C33 C35 161.8(3) . . . . ?
C31 N8 C36 O10 15.8(5) . . . . ?
C31 N8 C36 N9 -164.3(3) . . . . ?
C32 N6 C27 O8 17.8(5) . . . . ?
C32 N6 C27 N3 -161.5(3) . . . . ?
C32 N6 C29 N5 -86.3(4) . . . . ?
C32 N6 C29 C28 161.3(3) . . . . ?
C32 N7 C33 N8 85.1(4) . . . . ?
C32 N7 C33 C35 -163.0(3) . . . . ?
C32 N7 C34 O11 -15.4(5) . . . . ?
C32 N7 C34 N10 164.0(3) . . . . ?
C33 N7 C32 N6 -83.7(4) . . . . ?
C33 N7 C34 O11 -174.1(3) . . . . ?
C33 N7 C34 N10 5.3(4) . . . . ?
C33 N8 C31 N5 83.6(4) . . . . ?
C33 N8 C36 O10 174.4(3) . . . . ?
C33 N8 C36 N9 -5.7(4) . . . . ?
C34 N7 C32 N6 119.8(3) . . . . ?
C34 N7 C33 N8 -116.1(3) . . . . ?
C34 N7 C33 C35 -4.2(4) . . . . ?
C34 N10 C35 N9 113.6(3) . . . . ?
C34 N10 C35 C33 1.6(4) . . . . ?
C34 N10 C38 N11 -115.5(4) . . . . ?
C35 N9 C36 O10 -174.1(3) . . . . ?
C35 N9 C36 N8 5.9(4) . . . . ?
C35 N9 C37 N12 -83.7(4) . . . . ?
C35 N10 C34 O11 175.2(3) . . . . ?
C35 N10 C34 N7 -4.3(4) . . . . ?
C35 N10 C38 N11 81.3(4) . . . . ?
C36 N8 C31 N5 -119.9(4) . . . . ?
C36 N8 C33 N7 115.2(3) . . . . ?
C36 N8 C33 C35 3.1(4) . . . . ?
C36 N9 C35 N10 -115.9(3) . . . . ?
C36 N9 C35 C33 -3.8(3) . . . . ?
C36 N9 C37 N12 119.1(3) . . . . ?
C37 N9 C35 N10 84.9(4) . . . . ?
C37 N9 C35 C33 -163.0(3) . . . . ?
C37 N9 C36 O10 -14.8(5) . . . . ?
C37 N9 C36 N8 165.3(3) . . . . ?
C37 N12 C40 N11 -81.7(4) . . . . ?
C37 N12 C40 C42 166.2(3) . . . . ?
C37 N12 C41 O13 7.3(5) . . . . ?
C37 N12 C41 N13 -171.3(3) . . . . ?
C38 N10 C34 O11 10.3(6) . . . . ?
C38 N10 C34 N7 -169.1(3) . . . . ?
C38 N10 C35 N9 -81.6(4) . . . . ?
C38 N10 C35 C33 166.5(3) . . . . ?
C38 N11 C39 O12 -14.5(5) . . . . ?
C38 N11 C39 N14 164.0(3) . . . . ?
C38 N11 C40 N12 84.4(4) . . . . ?
C38 N11 C40 C42 -163.6(3) . . . . ?
C39 N11 C38 N10 121.8(3) . . . . ?
C39 N11 C40 N12 -119.7(3) . . . . ?
C39 N11 C40 C42 -7.7(3) . . . . ?
C39 N14 C42 N13 112.5(3) . . . . ?
C39 N14 C42 C40 -0.4(4) . . . . ?
C39 N14 C44 N15 -107.5(4) . . . . ?
C40 N11 C38 N10 -84.4(4) . . . . ?
C40 N11 C39 O12 -170.8(3) . . . . ?
C40 N11 C39 N14 7.7(4) . . . . ?
C40 N12 C37 N9 80.9(4) . . . . ?
C40 N12 C41 O13 173.6(3) . . . . ?
C40 N12 C41 N13 -5.0(4) . . . . ?
C41 N12 C37 N9 -114.3(3) . . . . ?
C41 N12 C40 N11 112.3(3) . . . . ?
C41 N12 C40 C42 0.2(3) . . . . ?
C41 N13 C42 N14 -120.3(3) . . . . ?
C41 N13 C42 C40 -7.7(3) . . . . ?
C41 N13 C43 N16 116.6(3) . . . . ?
C42 N13 C41 O13 -170.5(3) . . . . ?
C42 N13 C41 N12 8.1(4) . . . . ?
C42 N13 C43 N16 -92.1(4) . . . . ?
C42 N14 C39 O12 174.2(3) . . . . ?
C42 N14 C39 N11 -4.3(4) . . . . ?
C42 N14 C44 N15 81.2(4) . . . . ?
C43 N13 C41 O13 -16.5(5) . . . . ?
C43 N13 C41 N12 162.2(3) . . . . ?
C43 N13 C42 N14 85.8(4) . . . . ?
C43 N13 C42 C40 -161.6(3) . . . . ?
C43 N16 C46 N15 -73.7(4) . . . . ?
C43 N16 C46 C47 175.2(3) . . . . ?
C43 N16 C48 O14 1.1(5) . . . . ?
C43 N16 C48 N17 -178.8(3) . . . . ?
C44 N14 C39 O12 2.0(6) . . . . ?
C44 N14 C39 N11 -176.5(3) . . . . ?
C44 N14 C42 N13 -75.4(4) . . . . ?
C44 N14 C42 C40 171.8(3) . . . . ?
C44 N15 C45 O15 -15.4(6) . . . . ?
C44 N15 C45 N18 164.3(3) . . . . ?
C44 N15 C46 N16 84.7(4) . . . . ?
C44 N15 C46 C47 -163.6(3) . . . . ?
C45 N15 C44 N14 111.5(4) . . . . ?
C45 N15 C46 N16 -117.3(3) . . . . ?
C45 N15 C46 C47 -5.6(4) . . . . ?
C45 N18 C47 N17 112.2(3) . . . . ?
C45 N18 C47 C46 0.2(4) . . . . ?
C45 N18 C49 N4 -114.7(3) . . . 2_566 ?
C46 N15 C44 N14 -92.2(4) . . . . ?
C46 N15 C45 O15 -173.8(3) . . . . ?
C46 N15 C45 N18 6.0(4) . . . . ?
C46 N16 C43 N13 80.9(4) . . . . ?
C46 N16 C48 O14 176.6(3) . . . . ?
C46 N16 C48 N17 -3.3(4) . . . . ?
C47 N17 C48 O14 -174.2(3) . . . . ?
C47 N17 C48 N16 5.7(4) . . . . ?
C47 N18 C45 O15 176.0(3) . . . . ?
C47 N18 C45 N15 -3.7(4) . . . . ?
C47 N18 C49 N4 81.7(4) . . . 2_566 ?
C48 N16 C43 N13 -104.1(4) . . . . ?
C48 N16 C46 N15 110.9(3) . . . . ?
C48 N16 C46 C47 -0.3(4) . . . . ?
C48 N17 C47 N18 -118.1(3) . . . . ?
C48 N17 C47 C46 -5.7(3) . . . . ?
C49 N4 C28 N3 -86.1(4) 2_566 . . . ?
C49 N4 C28 C29 162.5(3) 2_566 . . . ?
C49 N4 C30 O9 17.1(6) 2_566 . . . ?
C49 N4 C30 N5 -164.0(3) 2_566 . . . ?
C49 N18 C45 O15 10.8(5) . . . . ?
C49 N18 C45 N15 -169.0(3) . . . . ?
C49 N18 C47 N17 -82.5(4) . . . . ?
C49 N18 C47 C46 165.5(3) . . . . ?
C50 C51 C52 C53 179.0(3) . . . 2_665 ?
C50 C51 C53 O7 1.3(5) . . . . ?
C50 C51 C53 C52 -179.0(3) . . . 2_665 ?
C52 C51 C53 O7 -179.4(3) . . . . ?
C52 C51 C53 C52 0.3(5) . . . 2_665 ?
C53 C51 C52 C53 -0.3(6) . . . 2_665 ?
C9 C10 C11 C6 0.3(7) . . . . ?
C9 C12 C13 C14 176.3(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 427 electrons were 
found in a volume of 1315Å³ in 1 void per unit cell. 
This is consistent with the presence of 
21[H2O] per Formula Unit 
which account for 420 electrons 
per unit cell.
;
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 -0.086 -0.356 -0.629 1315.0 426.9 '42 H2O'

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