# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2325436'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H60 N8 O12 Zn2, H2 O'
_chemical_formula_sum            'C64 H62 N8 O13 Zn2'
_chemical_formula_weight         1281.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   12.3978(6)
_cell_length_b                   13.1970(7)
_cell_length_c                   21.5304(11)
_cell_angle_alpha                76.780(2)
_cell_angle_beta                 75.297(2)
_cell_angle_gamma                62.998(2)
_cell_volume                     3009.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1013 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8820.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65222
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.872
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9475
_reflns_number_total             13689
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         13689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.049
_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)+(0.0584P)²+10.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1784
_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 O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C50(H50), C53(H53), C58(H58), C61(H61)
2.c Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C51(H51A,
 H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B),
 C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12A), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O12(H12)
;
_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
Zn1 Zn 0.61200(4) 0.31304(4) 0.49213(2) 0.01873(13) Uani 1 1 d . . . . .
Zn2 Zn 0.88745(4) 0.71126(4) 0.00466(2) 0.02020(13) Uani 1 1 d . . . . .
O1 O 0.4551(4) 1.0760(4) -0.0826(2) 0.0634(12) Uani 1 1 d G . . . .
H1A H 0.517616 1.014665 -0.070724 0.095 Uiso 1 1 d G U . . .
H1B H 0.424241 1.113948 -0.049503 0.095 Uiso 1 1 d G U . . .
O2 O 0.4131(3) 0.7046(3) -0.23616(18) 0.0442(9) Uani 1 1 d . . . . .
O3 O 0.5912(3) 0.5798(3) -0.2821(2) 0.0473(10) Uani 1 1 d . . . . .
H3 H 0.549134 0.587774 -0.309359 0.071 Uiso 1 1 calc R U . . .
O4 O 0.6849(4) 0.8971(3) -0.0616(2) 0.0614(13) Uani 1 1 d . . . . .
O5 O 0.8289(3) 0.7242(3) -0.07371(16) 0.0401(9) Uani 1 1 d . . . . .
O6 O 0.8234(3) 0.6143(3) 0.07013(15) 0.0300(7) Uani 1 1 d . . . . .
O7 O 0.9693(3) 0.5789(3) 0.12492(15) 0.0277(7) Uani 1 1 d . . . . .
O8 O 0.5248(3) 0.4349(3) 0.36414(14) 0.0271(7) Uani 1 1 d . . . . .
O9 O 0.6560(3) 0.4191(3) 0.42306(15) 0.0294(7) Uani 1 1 d . . . . .
O10 O 0.6951(3) 0.3119(3) 0.55692(16) 0.0323(7) Uani 1 1 d . . . . .
O11 O 0.6920(4) 0.1492(3) 0.61109(18) 0.0483(10) Uani 1 1 d . . . . .
O12 O 0.9076(3) 0.4243(3) 0.79173(18) 0.0409(9) Uani 1 1 d . . . . .
H12 H 0.955077 0.421925 0.814320 0.061 Uiso 1 1 calc R U . . .
O13 O 1.0816(3) 0.3005(3) 0.74160(19) 0.0471(10) Uani 1 1 d . . . . .
N1 N 1.0682(3) 0.6538(3) -0.02873(17) 0.0221(7) Uani 1 1 d . . . . .
N2 N 1.2670(3) 0.5897(3) -0.03606(16) 0.0213(7) Uani 1 1 d . . . . .
N3 N 0.4353(3) 0.3456(3) 0.52362(16) 0.0209(7) Uani 1 1 d . . . . .
N4 N 0.2370(3) 0.4041(3) 0.53279(17) 0.0238(7) Uani 1 1 d . . . . .
N5 N 0.6884(3) 0.1672(3) 0.45003(17) 0.0256(8) Uani 1 1 d . . . . .
N6 N 0.7485(4) 0.0595(3) 0.37338(17) 0.0305(9) Uani 1 1 d . . . . .
N7 N 0.8120(4) -0.0490(3) 0.12433(17) 0.0308(9) Uani 1 1 d . . . . .
N8 N 0.8459(4) -0.1496(3) 0.04722(17) 0.0271(8) Uani 1 1 d . . . . .
C1 C 1.1159(4) 0.6962(3) -0.0883(2) 0.0219(8) Uani 1 1 d . . . . .
H1 H 1.069395 0.745258 -0.120850 0.026 Uiso 1 1 calc R U . . .
C2 C 1.2380(4) 0.6578(4) -0.0935(2) 0.0236(9) Uani 1 1 d . . . . .
H2 H 1.292995 0.674277 -0.129457 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1626(4) 0.5898(4) 0.0015(2) 0.0237(9) Uani 1 1 d . . . . .
H3A H 1.157283 0.549455 0.043968 0.028 Uiso 1 1 calc R U . . .
C4 C 1.3850(4) 0.5412(3) -0.01663(19) 0.0212(8) Uani 1 1 d . . . . .
C5 C 1.4026(4) 0.6000(3) 0.02406(19) 0.0207(8) Uani 1 1 d . . . . .
C6 C 1.5215(4) 0.5568(3) 0.04119(19) 0.0208(8) Uani 1 1 d . . . . .
C7 C 1.5418(4) 0.6194(4) 0.0799(2) 0.0284(10) Uani 1 1 d . . . . .
H7 H 1.621107 0.592821 0.090312 0.034 Uiso 1 1 calc R U . . .
C8 C 1.4495(5) 0.7159(4) 0.1019(2) 0.0359(11) Uani 1 1 d . . . . .
H8 H 1.464388 0.756695 0.127422 0.043 Uiso 1 1 calc R U . . .
C9 C 1.3296(4) 0.7565(4) 0.0869(2) 0.0314(10) Uani 1 1 d . . . . .
H9 H 1.264709 0.822809 0.103700 0.038 Uiso 1 1 calc R U . . .
C10 C 1.3070(4) 0.7012(4) 0.0485(2) 0.0270(9) Uani 1 1 d . . . . .
H10 H 1.227299 0.730302 0.038176 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3933(4) 0.2945(4) 0.5814(2) 0.0247(9) Uani 1 1 d . . . . .
H11 H 0.442960 0.242291 0.612043 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2709(4) 0.3293(4) 0.5882(2) 0.0274(9) Uani 1 1 d . . . . .
H12A H 0.218840 0.307159 0.623581 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3390(4) 0.4113(4) 0.4953(2) 0.0238(9) Uani 1 1 d . . . . .
H13 H 0.341157 0.457113 0.454390 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1173(4) 0.4547(4) 0.5151(2) 0.0243(9) Uani 1 1 d . . . . .
C15 C 0.0276(4) 0.5543(4) 0.5403(2) 0.0251(9) Uani 1 1 d . . . . .
C16 C -0.0937(4) 0.6015(4) 0.5244(2) 0.0248(9) Uani 1 1 d . . . . .
C17 C -0.1849(4) 0.7044(4) 0.5495(2) 0.0351(11) Uani 1 1 d . . . . .
H17 H -0.265051 0.737255 0.539118 0.042 Uiso 1 1 calc R U . . .
C18 C -0.1588(5) 0.7558(5) 0.5877(3) 0.0472(14) Uani 1 1 d . . . . .
H18 H -0.221405 0.822636 0.605062 0.057 Uiso 1 1 calc R U . . .
C19 C -0.0372(5) 0.7099(5) 0.6021(3) 0.0467(14) Uani 1 1 d . . . . .
H19 H -0.019331 0.747854 0.627997 0.056 Uiso 1 1 calc R U . . .
C20 C 0.0524(5) 0.6131(4) 0.5791(2) 0.0356(11) Uani 1 1 d . . . . .
H20 H 0.132562 0.584050 0.588829 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7512(6) 0.0555(4) 0.4747(2) 0.0451(15) Uani 1 1 d . . . . .
H21 H 0.766568 0.029768 0.517898 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7881(6) -0.0127(4) 0.4279(3) 0.0562(18) Uani 1 1 d . . . . .
H22 H 0.832349 -0.093844 0.432094 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6875(4) 0.1662(4) 0.3889(2) 0.0267(9) Uani 1 1 d . . . . .
H23 H 0.648824 0.232319 0.359998 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7667(5) 0.0291(3) 0.3097(2) 0.0296(10) Uani 1 1 d . . . . .
C25 C 0.8691(4) 0.0319(3) 0.2649(2) 0.0285(10) Uani 1 1 d . . . . .
C26 C 0.9578(5) 0.0598(4) 0.2785(2) 0.0346(11) Uani 1 1 d . . . . .
H26 H 0.947595 0.079419 0.320064 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0562(5) 0.0591(4) 0.2338(3) 0.0420(12) Uani 1 1 d . . . . .
H27 H 1.114314 0.077944 0.244181 0.050 Uiso 1 1 calc R U . . .
C28 C 1.0740(5) 0.0301(4) 0.1706(3) 0.0398(12) Uani 1 1 d . . . . .
H28 H 1.144028 0.029233 0.139413 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9909(5) 0.0041(4) 0.1554(2) 0.0337(11) Uani 1 1 d . . . . .
H29 H 1.003508 -0.014713 0.113363 0.040 Uiso 1 1 calc R U . . .
C30 C 0.8847(4) 0.0043(3) 0.2010(2) 0.0281(10) Uani 1 1 d . . . . .
C31 C 0.7969(5) -0.0225(4) 0.1879(2) 0.0296(10) Uani 1 1 d . . . . .
C32 C 0.6948(5) -0.0251(3) 0.2332(2) 0.0300(10) Uani 1 1 d . . . . .
C33 C 0.6054(5) -0.0529(4) 0.2197(3) 0.0354(11) Uani 1 1 d . . . . .
H33 H 0.614911 -0.071394 0.177901 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5072(5) -0.0536(4) 0.2649(3) 0.0415(13) Uani 1 1 d . . . . .
H34 H 0.449534 -0.073496 0.254829 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4900(5) -0.0244(4) 0.3277(3) 0.0424(13) Uani 1 1 d . . . . .
H35 H 0.419911 -0.023197 0.358909 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5734(5) 0.0016(4) 0.3430(2) 0.0375(12) Uani 1 1 d . . . . .
H36 H 0.561114 0.020116 0.385084 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6792(5) 0.0019(3) 0.2971(2) 0.0292(10) Uani 1 1 d . . . . .
C38 C 0.7812(5) 0.0284(4) 0.0693(2) 0.0369(12) Uani 1 1 d . . . . .
H38 H 0.751064 0.109419 0.065352 0.044 Uiso 1 1 calc R U . . .
C39 C 0.8028(5) -0.0347(4) 0.0223(2) 0.0358(11) Uani 1 1 d . . . . .
H39 H 0.790279 -0.004678 -0.021134 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8494(4) -0.1546(4) 0.1086(2) 0.0293(10) Uani 1 1 d . . . . .
H40 H 0.874949 -0.223542 0.137920 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7350(4) 0.8074(4) -0.0885(2) 0.0261(9) Uani 1 1 d . . . . .
C42 C 0.6709(4) 0.7950(4) -0.13633(19) 0.0209(8) Uani 1 1 d . . . . .
H42 H 0.622100 0.873359 -0.157539 0.025 Uiso 1 1 calc R U . . .
C43 C 0.5824(5) 0.7438(5) -0.0979(2) 0.0326(11) Uani 1 1 d . . . . .
H43A H 0.523796 0.793885 -0.065148 0.039 Uiso 1 1 calc R U . . .
H43B H 0.628965 0.667765 -0.074803 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5113(4) 0.7305(4) -0.1414(2) 0.0312(10) Uani 1 1 d . . . . .
H44A H 0.457791 0.807413 -0.160813 0.037 Uiso 1 1 calc R U . . .
H44B H 0.457865 0.693375 -0.114815 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5969(4) 0.6588(4) -0.1954(2) 0.0256(9) Uani 1 1 d . . . . .
H45 H 0.645118 0.579381 -0.175162 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6872(4) 0.7096(4) -0.2339(2) 0.0266(9) Uani 1 1 d . . . . .
H46A H 0.641457 0.785816 -0.257218 0.032 Uiso 1 1 calc R U . . .
H46B H 0.746099 0.659267 -0.266520 0.032 Uiso 1 1 calc R U . . .
C47 C 0.7582(4) 0.7221(4) -0.1892(2) 0.0288(10) Uani 1 1 d . . . . .
H47A H 0.809990 0.645193 -0.168979 0.035 Uiso 1 1 calc R U . . .
H47B H 0.813074 0.758165 -0.215111 0.035 Uiso 1 1 calc R U . . .
C48 C 0.5232(4) 0.6517(4) -0.2392(2) 0.0252(9) Uani 1 1 d . . . . .
C49 C 0.8722(4) 0.5745(3) 0.1211(2) 0.0227(9) Uani 1 1 d . . . . .
C50 C 0.7996(4) 0.5291(4) 0.1785(2) 0.0230(9) Uani 1 1 d . . . . .
H50 H 0.759549 0.493329 0.161034 0.028 Uiso 1 1 calc R U . . .
C51 C 0.8753(4) 0.4375(4) 0.2269(2) 0.0271(9) Uani 1 1 d . . . . .
H51A H 0.915977 0.469711 0.245920 0.032 Uiso 1 1 calc R U . . .
H51B H 0.939855 0.372319 0.204634 0.032 Uiso 1 1 calc R U . . .
C52 C 0.7917(4) 0.3959(4) 0.2804(2) 0.0255(9) Uani 1 1 d . . . . .
H52A H 0.840466 0.338429 0.312714 0.031 Uiso 1 1 calc R U . . .
H52B H 0.756228 0.358409 0.261676 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6871(4) 0.4967(3) 0.3142(2) 0.0224(9) Uani 1 1 d . . . . .
H53 H 0.725956 0.532009 0.332864 0.027 Uiso 1 1 calc R U . . .
C54 C 0.6126(4) 0.5887(4) 0.2655(2) 0.0246(9) Uani 1 1 d . . . . .
H54A H 0.548472 0.654181 0.287759 0.030 Uiso 1 1 calc R U . . .
H54B H 0.571228 0.557153 0.246558 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6964(4) 0.6300(3) 0.2117(2) 0.0240(9) Uani 1 1 d . . . . .
H55A H 0.732398 0.667251 0.230280 0.029 Uiso 1 1 calc R U . . .
H55B H 0.647696 0.687433 0.179422 0.029 Uiso 1 1 calc R U . . .
C56 C 0.6139(4) 0.4490(3) 0.3701(2) 0.0233(9) Uani 1 1 d . . . . .
C57 C 0.7263(4) 0.2272(4) 0.6006(2) 0.0250(9) Uani 1 1 d . . . . .
C58 C 0.8095(4) 0.2272(4) 0.6424(2) 0.0243(9) Uani 1 1 d . . . . .
H58 H 0.863010 0.145734 0.657038 0.029 Uiso 1 1 calc R U . . .
C59 C 0.8917(4) 0.2856(4) 0.6048(2) 0.0305(10) Uani 1 1 d . . . . .
H59A H 0.840144 0.364647 0.586981 0.037 Uiso 1 1 calc R U . . .
H59B H 0.945495 0.243532 0.567865 0.037 Uiso 1 1 calc R U . . .
C60 C 0.9710(4) 0.2901(4) 0.6467(2) 0.0304(10) Uani 1 1 d . . . . .
H60A H 1.027559 0.210990 0.661562 0.037 Uiso 1 1 calc R U . . .
H60B H 1.021337 0.330644 0.620559 0.037 Uiso 1 1 calc R U . . .
C61 C 0.8930(4) 0.3512(4) 0.7052(2) 0.0250(9) Uani 1 1 d . . . . .
H61 H 0.839164 0.431887 0.689262 0.030 Uiso 1 1 calc R U . . .
C62 C 0.8108(4) 0.2926(4) 0.7442(2) 0.0307(10) Uani 1 1 d . . . . .
H62A H 0.756573 0.335887 0.780531 0.037 Uiso 1 1 calc R U . . .
H62B H 0.862621 0.214233 0.762689 0.037 Uiso 1 1 calc R U . . .
C63 C 0.7314(4) 0.2853(4) 0.7025(2) 0.0282(10) Uani 1 1 d . . . . .
H63A H 0.684548 0.241436 0.728686 0.034 Uiso 1 1 calc R U . . .
H63B H 0.671555 0.363601 0.688792 0.034 Uiso 1 1 calc R U . . .
C64 C 0.9714(4) 0.3552(4) 0.7470(2) 0.0263(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 1.949(3) . ?
Zn1 O10 1.927(3) . ?
Zn1 N3 1.992(3) . ?
Zn1 N5 2.032(3) . ?
Zn2 O5 1.944(3) . ?
Zn2 O6 1.946(3) . ?
Zn2 N1 2.000(3) . ?
Zn2 N8 2.037(3) 1_565 ?
O1 H1A 0.8705 . ?
O1 H1B 0.8703 . ?
O2 C48 1.210(5) . ?
O3 H3 0.8400 . ?
O3 C48 1.319(5) . ?
O4 C41 1.259(5) . ?
O5 C41 1.237(5) . ?
O6 C49 1.277(5) . ?
O7 C49 1.254(5) . ?
O8 C56 1.241(5) . ?
O9 C56 1.281(5) . ?
O10 C57 1.263(5) . ?
O11 C57 1.239(5) . ?
O12 H12 0.8400 . ?
O12 C64 1.321(5) . ?
O13 C64 1.209(5) . ?
N1 C1 1.376(5) . ?
N1 C3 1.321(5) . ?
N2 C2 1.374(5) . ?
N2 C3 1.340(5) . ?
N2 C4 1.436(5) . ?
N3 C11 1.371(5) . ?
N3 C13 1.318(5) . ?
N4 C12 1.383(5) . ?
N4 C13 1.347(5) . ?
N4 C14 1.437(5) . ?
N5 C21 1.368(6) . ?
N5 C23 1.321(5) . ?
N6 C22 1.373(6) . ?
N6 C23 1.337(5) . ?
N6 C24 1.450(5) . ?
N7 C31 1.436(5) . ?
N7 C38 1.383(6) . ?
N7 C40 1.349(5) . ?
N8 C39 1.382(6) . ?
N8 C40 1.319(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.343(6) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(6) . ?
C4 C6 1.391(6) 2_865 ?
C5 C6 1.433(6) . ?
C5 C10 1.425(6) . ?
C6 C7 1.431(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.350(6) . ?
C12 H12A 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.397(6) . ?
C14 C16 1.403(6) 2_566 ?
C15 C16 1.442(6) . ?
C15 C20 1.427(6) . ?
C16 C17 1.430(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.352(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.435(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.357(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.396(7) . ?
C24 C37 1.389(7) . ?
C25 C26 1.419(7) . ?
C25 C30 1.446(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.433(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.352(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.429(7) . ?
C30 C31 1.393(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.425(7) . ?
C32 C37 1.442(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.428(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.357(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.429(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.356(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.527(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.517(6) . ?
C42 C47 1.523(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.531(6) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(6) . ?
C45 C48 1.514(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.538(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 C50 1.511(6) . ?
C50 H50 1.0000 . ?
C50 C51 1.523(6) . ?
C50 C55 1.531(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.542(6) . ?
C53 H53 1.0000 . ?
C53 C54 1.522(6) . ?
C53 C56 1.512(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.527(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 C58 1.531(6) . ?
C58 H58 1.0000 . ?
C58 C59 1.515(6) . ?
C58 C63 1.530(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.521(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.520(6) . ?
C61 H61 1.0000 . ?
C61 C62 1.526(6) . ?
C61 C64 1.507(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.536(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
O9 Zn1 N3 119.24(14) . . ?
O9 Zn1 N5 101.99(14) . . ?
O10 Zn1 O9 99.59(14) . . ?
O10 Zn1 N3 114.06(14) . . ?
O10 Zn1 N5 115.41(14) . . ?
N3 Zn1 N5 106.33(15) . . ?
O5 Zn2 O6 105.82(15) . . ?
O5 Zn2 N1 100.10(14) . . ?
O5 Zn2 N8 122.43(14) . 1_565 ?
O6 Zn2 N1 119.87(14) . . ?
O6 Zn2 N8 105.48(14) . 1_565 ?
N1 Zn2 N8 104.30(15) . 1_565 ?
H1A O1 H1B 104.5 . . ?
C48 O3 H3 109.5 . . ?
C41 O5 Zn2 121.0(3) . . ?
C49 O6 Zn2 115.7(3) . . ?
C56 O9 Zn1 120.6(3) . . ?
C57 O10 Zn1 120.2(3) . . ?
C64 O12 H12 109.5 . . ?
C1 N1 Zn2 122.6(3) . . ?
C3 N1 Zn2 130.5(3) . . ?
C3 N1 C1 105.8(4) . . ?
C2 N2 C4 125.5(3) . . ?
C3 N2 C2 107.8(3) . . ?
C3 N2 C4 126.1(4) . . ?
C11 N3 Zn1 123.3(3) . . ?
C13 N3 Zn1 130.0(3) . . ?
C13 N3 C11 106.6(4) . . ?
C12 N4 C14 125.9(4) . . ?
C13 N4 C12 107.8(4) . . ?
C13 N4 C14 126.0(4) . . ?
C21 N5 Zn1 130.3(3) . . ?
C23 N5 Zn1 123.4(3) . . ?
C23 N5 C21 106.3(3) . . ?
C22 N6 C24 127.7(4) . . ?
C23 N6 C22 107.7(4) . . ?
C23 N6 C24 124.7(4) . . ?
C38 N7 C31 126.9(4) . . ?
C40 N7 C31 125.7(4) . . ?
C40 N7 C38 107.2(4) . . ?
C39 N8 Zn2 129.9(3) . 1_545 ?
C40 N8 Zn2 123.8(3) . 1_545 ?
C40 N8 C39 106.2(3) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 N1 109.9(4) . . ?
C2 C1 H1 125.1 . . ?
N2 C2 H2 127.0 . . ?
C1 C2 N2 105.9(4) . . ?
C1 C2 H2 127.0 . . ?
N1 C3 N2 110.6(4) . . ?
N1 C3 H3A 124.7 . . ?
N2 C3 H3A 124.7 . . ?
C5 C4 N2 117.6(4) . . ?
C6 C4 N2 119.6(4) 2_865 . ?
C6 C4 C5 122.8(4) 2_865 . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C10 122.7(4) . . ?
C10 C5 C6 118.7(4) . . ?
C4 C6 C5 118.6(4) 2_865 . ?
C4 C6 C7 122.4(4) 2_865 . ?
C7 C6 C5 118.9(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
N3 C11 H11 125.1 . . ?
C12 C11 N3 109.9(4) . . ?
C12 C11 H11 125.1 . . ?
N4 C12 H12A 127.2 . . ?
C11 C12 N4 105.5(4) . . ?
C11 C12 H12A 127.2 . . ?
N3 C13 N4 110.3(4) . . ?
N3 C13 H13 124.9 . . ?
N4 C13 H13 124.9 . . ?
C15 C14 N4 118.8(4) . . ?
C15 C14 C16 122.7(4) . 2_566 ?
C16 C14 N4 118.4(4) 2_566 . ?
C14 C15 C16 118.3(4) . . ?
C14 C15 C20 122.7(4) . . ?
C20 C15 C16 118.9(4) . . ?
C14 C16 C15 118.9(4) 2_566 . ?
C14 C16 C17 122.8(4) 2_566 . ?
C17 C16 C15 118.3(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
N5 C21 H21 125.3 . . ?
C22 C21 N5 109.4(4) . . ?
C22 C21 H21 125.3 . . ?
N6 C22 H22 127.1 . . ?
C21 C22 N6 105.9(4) . . ?
C21 C22 H22 127.1 . . ?
N5 C23 N6 110.8(4) . . ?
N5 C23 H23 124.6 . . ?
N6 C23 H23 124.6 . . ?
C25 C24 N6 117.9(4) . . ?
C37 C24 N6 117.6(4) . . ?
C37 C24 C25 124.5(4) . . ?
C24 C25 C26 123.9(4) . . ?
C24 C25 C30 117.5(4) . . ?
C26 C25 C30 118.6(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.7(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.8(4) . . ?
C31 C30 C25 118.3(4) . . ?
C31 C30 C29 123.9(4) . . ?
C30 C31 N7 118.3(4) . . ?
C30 C31 C32 123.7(4) . . ?
C32 C31 N7 118.1(4) . . ?
C31 C32 C33 123.5(4) . . ?
C31 C32 C37 118.2(4) . . ?
C33 C32 C37 118.3(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C24 C37 C32 117.8(4) . . ?
C24 C37 C36 123.9(4) . . ?
C36 C37 C32 118.2(5) . . ?
N7 C38 H38 126.9 . . ?
C39 C38 N7 106.2(4) . . ?
C39 C38 H38 126.9 . . ?
N8 C39 H39 125.3 . . ?
C38 C39 N8 109.4(4) . . ?
C38 C39 H39 125.3 . . ?
N7 C40 H40 124.5 . . ?
N8 C40 N7 111.0(4) . . ?
N8 C40 H40 124.5 . . ?
O4 C41 C42 119.0(4) . . ?
O5 C41 O4 122.8(4) . . ?
O5 C41 C42 118.0(4) . . ?
C41 C42 H42 108.2 . . ?
C43 C42 C41 107.7(3) . . ?
C43 C42 H42 108.2 . . ?
C43 C42 C47 110.1(4) . . ?
C47 C42 C41 114.2(4) . . ?
C47 C42 H42 108.2 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C42 C43 C44 111.8(4) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 111.9(4) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45 108.4 . . ?
C44 C45 C46 110.1(3) . . ?
C46 C45 H45 108.4 . . ?
C48 C45 C44 110.4(4) . . ?
C48 C45 H45 108.4 . . ?
C48 C45 C46 111.1(4) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.3(4) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C42 C47 C46 111.3(4) . . ?
C42 C47 H47A 109.4 . . ?
C42 C47 H47B 109.4 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
O2 C48 O3 122.1(4) . . ?
O2 C48 C45 124.9(4) . . ?
O3 C48 C45 113.1(4) . . ?
O6 C49 C50 115.0(4) . . ?
O7 C49 O6 122.9(4) . . ?
O7 C49 C50 122.0(4) . . ?
C49 C50 H50 107.0 . . ?
C49 C50 C51 115.1(4) . . ?
C49 C50 C55 109.1(3) . . ?
C51 C50 H50 107.0 . . ?
C51 C50 C55 111.2(3) . . ?
C55 C50 H50 107.0 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C50 C51 C52 109.6(4) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.9(3) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53 107.3 . . ?
C54 C53 C52 110.9(3) . . ?
C54 C53 H53 107.3 . . ?
C56 C53 C52 108.4(3) . . ?
C56 C53 H53 107.3 . . ?
C56 C53 C54 115.2(4) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C53 C54 C55 110.2(3) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 C50 110.5(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
O8 C56 O9 123.1(4) . . ?
O8 C56 C53 122.9(4) . . ?
O9 C56 C53 113.9(4) . . ?
O10 C57 C58 115.3(4) . . ?
O11 C57 O10 124.0(4) . . ?
O11 C57 C58 120.7(4) . . ?
C57 C58 H58 108.2 . . ?
C59 C58 C57 111.8(4) . . ?
C59 C58 H58 108.2 . . ?
C59 C58 C63 110.4(3) . . ?
C63 C58 C57 109.9(4) . . ?
C63 C58 H58 108.2 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 112.1(4) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 C59 111.5(4) . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61 108.2 . . ?
C60 C61 C62 109.7(4) . . ?
C62 C61 H61 108.2 . . ?
C64 C61 C60 111.5(4) . . ?
C64 C61 H61 108.2 . . ?
C64 C61 C62 110.8(4) . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C61 C62 C63 112.0(4) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C58 C63 C62 111.7(4) . . ?
C58 C63 H63A 109.3 . . ?
C58 C63 H63B 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
O12 C64 C61 113.2(4) . . ?
O13 C64 O12 122.3(4) . . ?
O13 C64 C61 124.5(4) . . ?

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 O9 C56 O8 16.2(6) . . . . ?
Zn1 O9 C56 C53 -160.2(3) . . . . ?
Zn1 O10 C57 O11 -10.8(6) . . . . ?
Zn1 O10 C57 C58 170.5(3) . . . . ?
Zn1 N3 C11 C12 -177.2(3) . . . . ?
Zn1 N3 C13 N4 176.9(3) . . . . ?
Zn1 N5 C21 C22 -178.3(4) . . . . ?
Zn1 N5 C23 N6 177.4(3) . . . . ?
Zn2 O5 C41 O4 13.3(7) . . . . ?
Zn2 O5 C41 C42 -160.3(3) . . . . ?
Zn2 O6 C49 O7 -12.7(5) . . . . ?
Zn2 O6 C49 C50 163.2(3) . . . . ?
Zn2 N1 C1 C2 169.1(3) . . . . ?
Zn2 N1 C3 N2 -168.1(3) . . . . ?
Zn2 N8 C39 C38 176.5(4) 1_545 . . . ?
Zn2 N8 C40 N7 -177.1(3) 1_545 . . . ?
O4 C41 C42 C43 -86.9(5) . . . . ?
O4 C41 C42 C47 150.5(5) . . . . ?
O5 C41 C42 C43 86.9(5) . . . . ?
O5 C41 C42 C47 -35.6(6) . . . . ?
O6 C49 C50 C51 154.0(4) . . . . ?
O6 C49 C50 C55 -80.2(4) . . . . ?
O7 C49 C50 C51 -30.1(5) . . . . ?
O7 C49 C50 C55 95.7(4) . . . . ?
O10 C57 C58 C59 -31.0(5) . . . . ?
O10 C57 C58 C63 92.1(5) . . . . ?
O11 C57 C58 C59 150.3(5) . . . . ?
O11 C57 C58 C63 -86.7(5) . . . . ?
N1 C1 C2 N2 0.2(5) . . . . ?
N2 C4 C5 C6 -176.6(4) . . . . ?
N2 C4 C5 C10 3.0(6) . . . . ?
N3 C11 C12 N4 0.0(5) . . . . ?
N4 C14 C15 C16 -177.4(4) . . . . ?
N4 C14 C15 C20 4.9(7) . . . . ?
N5 C21 C22 N6 1.0(8) . . . . ?
N6 C24 C25 C26 1.7(6) . . . . ?
N6 C24 C25 C30 -178.4(4) . . . . ?
N6 C24 C37 C32 178.2(4) . . . . ?
N6 C24 C37 C36 -0.3(6) . . . . ?
N7 C31 C32 C33 0.2(6) . . . . ?
N7 C31 C32 C37 -179.8(4) . . . . ?
N7 C38 C39 N8 0.2(6) . . . . ?
C1 N1 C3 N2 -0.1(5) . . . . ?
C2 N2 C3 N1 0.3(5) . . . . ?
C2 N2 C4 C5 97.0(5) . . . . ?
C2 N2 C4 C6 -79.4(5) . . . 2_865 ?
C3 N1 C1 C2 -0.1(5) . . . . ?
C3 N2 C2 C1 -0.3(4) . . . . ?
C3 N2 C4 C5 -73.3(5) . . . . ?
C3 N2 C4 C6 110.2(5) . . . 2_865 ?
C4 N2 C2 C1 -172.1(4) . . . . ?
C4 N2 C3 N1 172.0(4) . . . . ?
C4 C5 C6 C4 0.3(7) . . . 2_865 ?
C4 C5 C6 C7 176.9(4) . . . . ?
C4 C5 C10 C9 -178.6(4) . . . . ?
C4 C6 C7 C8 178.6(4) 2_865 . . . ?
C5 C6 C7 C8 2.1(7) . . . . ?
C6 C4 C5 C6 -0.3(7) 2_865 . . . ?
C6 C4 C5 C10 179.3(4) 2_865 . . . ?
C6 C5 C10 C9 0.9(7) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C7 C8 C9 C10 -2.1(8) . . . . ?
C8 C9 C10 C5 1.5(7) . . . . ?
C10 C5 C6 C4 -179.3(4) . . . 2_865 ?
C10 C5 C6 C7 -2.7(6) . . . . ?
C11 N3 C13 N4 0.0(5) . . . . ?
C12 N4 C13 N3 0.0(5) . . . . ?
C12 N4 C14 C15 84.3(5) . . . . ?
C12 N4 C14 C16 -92.7(5) . . . 2_566 ?
C13 N3 C11 C12 0.0(5) . . . . ?
C13 N4 C12 C11 0.0(5) . . . . ?
C13 N4 C14 C15 -103.3(5) . . . . ?
C13 N4 C14 C16 79.7(5) . . . 2_566 ?
C14 N4 C12 C11 173.5(4) . . . . ?
C14 N4 C13 N3 -173.5(4) . . . . ?
C14 C15 C16 C14 0.5(7) . . . 2_566 ?
C14 C15 C16 C17 -179.1(4) . . . . ?
C14 C15 C20 C19 179.5(5) . . . . ?
C14 C16 C17 C18 179.7(5) 2_566 . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C14 C15 C16 -0.6(7) 2_566 . . . ?
C16 C14 C15 C20 -178.3(4) 2_566 . . . ?
C16 C15 C20 C19 1.8(8) . . . . ?
C16 C17 C18 C19 2.2(9) . . . . ?
C17 C18 C19 C20 -1.7(10) . . . . ?
C18 C19 C20 C15 -0.3(9) . . . . ?
C20 C15 C16 C14 178.3(4) . . . 2_566 ?
C20 C15 C16 C17 -1.3(6) . . . . ?
C21 N5 C23 N6 -1.0(6) . . . . ?
C22 N6 C23 N5 1.6(6) . . . . ?
C22 N6 C24 C25 -92.6(7) . . . . ?
C22 N6 C24 C37 89.0(7) . . . . ?
C23 N5 C21 C22 0.0(7) . . . . ?
C23 N6 C22 C21 -1.6(7) . . . . ?
C23 N6 C24 C25 87.9(6) . . . . ?
C23 N6 C24 C37 -90.5(6) . . . . ?
C24 N6 C22 C21 178.8(5) . . . . ?
C24 N6 C23 N5 -178.8(4) . . . . ?
C24 C25 C26 C27 178.7(5) . . . . ?
C24 C25 C30 C29 -178.5(4) . . . . ?
C24 C25 C30 C31 0.4(6) . . . . ?
C25 C24 C37 C32 -0.2(6) . . . . ?
C25 C24 C37 C36 -178.6(4) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C25 C30 C31 N7 179.5(4) . . . . ?
C25 C30 C31 C32 -0.5(6) . . . . ?
C26 C25 C30 C29 1.4(6) . . . . ?
C26 C25 C30 C31 -179.7(4) . . . . ?
C26 C27 C28 C29 0.5(8) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C28 C29 C30 C31 -179.6(4) . . . . ?
C29 C30 C31 N7 -1.7(6) . . . . ?
C29 C30 C31 C32 178.3(4) . . . . ?
C30 C25 C26 C27 -1.1(7) . . . . ?
C30 C31 C32 C33 -179.8(4) . . . . ?
C30 C31 C32 C37 0.2(6) . . . . ?
C31 N7 C38 C39 -175.4(5) . . . . ?
C31 N7 C40 N8 175.7(5) . . . . ?
C31 C32 C33 C34 -179.5(4) . . . . ?
C31 C32 C37 C24 0.1(6) . . . . ?
C31 C32 C37 C36 178.7(4) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C33 C32 C37 C24 -179.9(4) . . . . ?
C33 C32 C37 C36 -1.3(6) . . . . ?
C33 C34 C35 C36 -1.5(8) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C24 179.2(4) . . . . ?
C35 C36 C37 C32 0.8(7) . . . . ?
C37 C24 C25 C26 180.0(4) . . . . ?
C37 C24 C25 C30 -0.1(6) . . . . ?
C37 C32 C33 C34 0.5(7) . . . . ?
C38 N7 C31 C30 -80.8(6) . . . . ?
C38 N7 C31 C32 99.2(6) . . . . ?
C38 N7 C40 N8 0.8(6) . . . . ?
C39 N8 C40 N7 -0.6(6) . . . . ?
C40 N7 C31 C30 105.3(6) . . . . ?
C40 N7 C31 C32 -74.7(6) . . . . ?
C40 N7 C38 C39 -0.6(6) . . . . ?
C40 N8 C39 C38 0.2(6) . . . . ?
C41 C42 C43 C44 178.6(4) . . . . ?
C41 C42 C47 C46 177.8(4) . . . . ?
C42 C43 C44 C45 56.1(6) . . . . ?
C43 C42 C47 C46 56.6(5) . . . . ?
C43 C44 C45 C46 -54.6(5) . . . . ?
C43 C44 C45 C48 -177.6(4) . . . . ?
C44 C45 C46 C47 54.8(5) . . . . ?
C44 C45 C48 O2 7.1(7) . . . . ?
C44 C45 C48 O3 -172.4(4) . . . . ?
C45 C46 C47 C42 -56.7(5) . . . . ?
C46 C45 C48 O2 -115.4(5) . . . . ?
C46 C45 C48 O3 65.1(5) . . . . ?
C47 C42 C43 C44 -56.3(5) . . . . ?
C48 C45 C46 C47 177.4(4) . . . . ?
C49 C50 C51 C52 -177.5(3) . . . . ?
C49 C50 C55 C54 173.9(3) . . . . ?
C50 C51 C52 C53 -57.1(5) . . . . ?
C51 C50 C55 C54 -58.1(5) . . . . ?
C51 C52 C53 C54 57.3(5) . . . . ?
C51 C52 C53 C56 -175.4(3) . . . . ?
C52 C53 C54 C55 -56.6(4) . . . . ?
C52 C53 C56 O8 -89.1(5) . . . . ?
C52 C53 C56 O9 87.4(4) . . . . ?
C53 C54 C55 C50 56.9(4) . . . . ?
C54 C53 C56 O8 35.8(5) . . . . ?
C54 C53 C56 O9 -147.7(4) . . . . ?
C55 C50 C51 C52 57.8(5) . . . . ?
C56 C53 C54 C55 179.9(3) . . . . ?
C57 C58 C59 C60 177.7(4) . . . . ?
C57 C58 C63 C62 -177.2(4) . . . . ?
C58 C59 C60 C61 -57.4(5) . . . . ?
C59 C58 C63 C62 -53.3(5) . . . . ?
C59 C60 C61 C62 56.4(5) . . . . ?
C59 C60 C61 C64 179.6(4) . . . . ?
C60 C61 C62 C63 -55.3(5) . . . . ?
C60 C61 C64 O12 168.9(4) . . . . ?
C60 C61 C64 O13 -11.8(7) . . . . ?
C61 C62 C63 C58 54.5(5) . . . . ?
C62 C61 C64 O12 -68.5(5) . . . . ?
C62 C61 C64 O13 110.7(5) . . . . ?
C63 C58 C59 C60 55.0(5) . . . . ?
C64 C61 C62 C63 -178.9(4) . . . . ?

_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 0.500 86.7 12.6 ?
2 0.333 -0.070 0.183 10.7 1.4 ?
3 0.500 0.000 0.500 56.1 0.0 ?
4 0.667 0.070 0.817 10.7 1.4 ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2325438'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H41 Cd2 N6 O8, 2(H2 O)'
_chemical_formula_sum            'C46 H45 Cd2 N6 O10'
_chemical_formula_weight         1066.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1661(2)
_cell_length_b                   20.0691(4)
_cell_length_c                   17.0366(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.9600(10)
_cell_angle_gamma                90
_cell_volume                     4349.03(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      68.166
_cell_measurement_theta_min      4.115
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    8.392
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.7397.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34284
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.297
_diffrn_reflns_theta_min         3.473
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7271
_reflns_number_total             7917
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7917
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+1.9375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1025
_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 O(H,H) groups
2. Rigid bond restraints
 N1, C39, N2, C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C39 \\sim N2 \\sim C38 \\sim C37: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4.a Riding coordinates:
 O10(H10A,H10B), O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C5(H5), C13(H13), C10(H10), C2(H2)
4.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C15(H15A,H15B), C14(H14A,H14B), C3(H3A,H3B), C7(H7A,
 H7B), C11(H11A,H11B), C12(H12A,H12B)
4.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C34(H34), C19(H19), C21(H21), C39(H39), C23(H23),
 C22(H22), C30(H30), C36(H36), C31(H31), C33(H33), C32(H32), C46(H46), C18(H18),
  C17(H17), C44(H44), C43(H43), C45(H45), C38(H38), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_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 0.15176(2) 0.32872(2) 0.68986(2) 0.02355(9) Uani 1 1 d . . . . .
Cd2 Cd 0.85243(2) 0.30274(2) 0.22947(2) 0.02303(9) Uani 1 1 d . . . . .
O2 O 0.98352(16) 0.23872(13) 0.20231(14) 0.0319(5) Uani 1 1 d . . . . .
O3 O 1.53436(16) 0.23600(13) 0.24078(14) 0.0323(5) Uani 1 1 d . . . . .
O1 O 1.03092(17) 0.33104(13) 0.27096(15) 0.0345(6) Uani 1 1 d . . . . .
O6 O 0.29830(17) 0.29553(12) 0.77777(14) 0.0296(5) Uani 1 1 d . . . . .
O4 O 1.47480(17) 0.18496(13) 0.12266(14) 0.0317(5) Uani 1 1 d . . . . .
O5 O 0.3556(2) 0.39792(13) 0.76200(14) 0.0393(6) Uani 1 1 d . . . . .
N4 N 0.2971(2) 0.36004(14) 0.49110(15) 0.0259(6) Uani 1 1 d . . . . .
N5 N 0.6732(2) 0.37170(15) 0.39157(16) 0.0283(6) Uani 1 1 d . . . . .
N3 N 0.1991(2) 0.35625(16) 0.57757(16) 0.0305(6) Uani 1 1 d . . . . .
N6 N 0.7903(2) 0.35777(15) 0.32146(17) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.0573(3) 0.47173(15) 0.8552(2) 0.0457(7) Uani 1 1 d . U . . .
O8 O 0.6847(2) 0.29034(16) 1.14115(18) 0.0570(9) Uani 1 1 d . . . . .
N2 N 0.1081(3) 0.41693(15) 0.75988(19) 0.0389(7) Uani 1 1 d . U . . .
C16 C 0.3656(2) 0.34441(18) 0.79821(19) 0.0281(7) Uani 1 1 d . . . . .
C1 C 1.4610(2) 0.22141(16) 0.17933(19) 0.0255(6) Uani 1 1 d . . . . .
C24 C 0.4140(2) 0.42074(16) 0.42721(17) 0.0242(6) Uani 1 1 d . . . . .
C29 C 0.3901(2) 0.36190(17) 0.46196(17) 0.0247(6) Uani 1 1 d . . . . .
C26 C 0.5754(2) 0.36768(17) 0.41390(18) 0.0253(6) Uani 1 1 d . . . . .
C5 C 1.1687(2) 0.26225(17) 0.24583(19) 0.0257(6) Uani 1 1 d . . . . .
H5 H 1.202687 0.252947 0.304384 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4548(2) 0.33044(17) 0.87283(19) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.469106 0.281444 0.874937 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5096(2) 0.42353(17) 0.40036(17) 0.0244(6) Uani 1 1 d . . . . .
C20 C 0.5330(3) 0.48290(18) 0.36266(19) 0.0298(7) Uani 1 1 d . . . . .
H20 H 0.594931 0.485047 0.343932 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5511(3) 0.30858(18) 0.44806(19) 0.0281(7) Uani 1 1 d . . . . .
C35 C 0.1942(2) 0.35812(19) 0.44567(19) 0.0303(7) Uani 1 1 d . . . . .
H35 H 0.169738 0.358690 0.388107 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6133(2) 0.36020(17) 1.02569(18) 0.0260(6) Uani 1 1 d . . . . .
H10 H 0.607565 0.409626 1.030667 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4541(3) 0.30468(16) 0.47197(19) 0.0272(7) Uani 1 1 d . . . . .
C9 C 0.6999(2) 0.33629(17) 1.09712(18) 0.0264(7) Uani 1 1 d . . . . .
C4 C 1.2261(2) 0.32178(17) 0.2205(2) 0.0266(7) Uani 1 1 d . . . . .
H4A H 1.190153 0.334790 0.164115 0.032 Uiso 1 1 calc R U . . .
H4B H 1.223191 0.360143 0.256364 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0534(2) 0.27869(18) 0.23874(18) 0.0264(7) Uani 1 1 d . . . . .
C34 C 0.2958(3) 0.35835(19) 0.57027(18) 0.0298(7) Uani 1 1 d . . . . .
H34 H 0.356732 0.358656 0.614633 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6910(2) 0.34777(18) 0.32234(19) 0.0279(7) Uani 1 1 d . . . . .
H19 H 0.639678 0.326694 0.280119 0.033 Uiso 1 1 calc R U . . .
C2 C 1.3495(2) 0.24327(17) 0.17558(19) 0.0265(7) Uani 1 1 d . . . . .
H2 H 1.312482 0.252488 0.117559 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4684(3) 0.53611(19) 0.3532(2) 0.0362(8) Uani 1 1 d . . . . .
H21 H 0.484361 0.574953 0.326846 0.043 Uiso 1 1 calc R U . . .
C6 C 1.1799(3) 0.19994(18) 0.1981(2) 0.0354(8) Uani 1 1 d . . . . .
H6A H 1.142254 0.206322 0.140317 0.043 Uiso 1 1 calc R U . . .
H6B H 1.147470 0.161706 0.219243 0.043 Uiso 1 1 calc R U . . .
O7 O 0.7881(2) 0.3618(2) 1.1109(2) 0.0835(14) Uani 1 1 d . . . . .
C15 C 0.6433(2) 0.34587(18) 0.94634(18) 0.0279(7) Uani 1 1 d . . . . .
H15A H 0.708498 0.370371 0.946199 0.033 Uiso 1 1 calc R U . . .
H15B H 0.657493 0.297658 0.942980 0.033 Uiso 1 1 calc R U . . .
C39 C 0.0713(3) 0.41221(17) 0.8239(2) 0.0332(7) Uani 1 1 d . U . . .
H39 H 0.056119 0.371025 0.845869 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5565(2) 0.36643(18) 0.87266(18) 0.0287(7) Uani 1 1 d . . . . .
H14A H 0.545506 0.415189 0.873678 0.034 Uiso 1 1 calc R U . . .
H14B H 0.577412 0.355364 0.822390 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3499(3) 0.47874(18) 0.4175(2) 0.0316(7) Uani 1 1 d . . . . .
H23 H 0.287633 0.478426 0.435808 0.038 Uiso 1 1 calc R U . . .
C3 C 1.3411(2) 0.30509(16) 0.2256(2) 0.0289(7) Uani 1 1 d . . . . .
H3A H 1.374474 0.343318 0.205235 0.035 Uiso 1 1 calc R U . . .
H3B H 1.379269 0.297342 0.282986 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3765(3) 0.5345(2) 0.3824(2) 0.0382(8) Uani 1 1 d . . . . .
H22 H 0.333243 0.572958 0.377332 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6185(3) 0.25225(19) 0.4607(2) 0.0348(8) Uani 1 1 d . . . . .
H30 H 0.683847 0.254522 0.446765 0.042 Uiso 1 1 calc R U . . .
C40 C -0.0785(3) 0.49707(17) 0.9247(2) 0.0383(8) Uani 1 1 d . . . . .
C36 C 0.1349(3) 0.35523(19) 0.4998(2) 0.0326(7) Uani 1 1 d . . . . .
H36 H 0.060365 0.352868 0.486153 0.039 Uiso 1 1 calc R U . . .
C41 C 0.0273(3) 0.48554(17) 0.9286(2) 0.0378(8) Uani 1 1 d . . . . .
C7 C 1.2951(3) 0.18467(18) 0.2047(3) 0.0357(8) Uani 1 1 d . . . . .
H7A H 1.300098 0.144856 0.171552 0.043 Uiso 1 1 calc R U . . .
H7B H 1.331404 0.174502 0.261907 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5904(3) 0.19490(19) 0.4925(2) 0.0421(9) Uani 1 1 d . . . . .
H31 H 0.636808 0.157796 0.501091 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4270(3) 0.24346(18) 0.5036(2) 0.0352(8) Uani 1 1 d . . . . .
H33 H 0.362368 0.239861 0.518259 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5067(3) 0.3300(2) 1.0255(2) 0.0343(8) Uani 1 1 d . . . . .
H11A H 0.512913 0.280885 1.028064 0.041 Uiso 1 1 calc R U . . .
H11B H 0.485943 0.345241 1.074428 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4928(3) 0.18990(19) 0.5130(2) 0.0405(9) Uani 1 1 d . . . . .
H32 H 0.473303 0.149113 0.533339 0.049 Uiso 1 1 calc R U . . .
C42 C 0.1071(3) 0.48808(17) 1.0009(2) 0.0395(9) Uani 1 1 d . . . . .
C46 C 0.1604(4) 0.5043(2) 1.1496(2) 0.0471(10) Uani 1 1 d . . . . .
H46 H 0.143791 0.514093 1.199417 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4214(3) 0.3497(2) 0.94978(19) 0.0345(8) Uani 1 1 d . . . . .
H12A H 0.409140 0.398358 0.950077 0.041 Uiso 1 1 calc R U . . .
H12B H 0.354834 0.326847 0.949998 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7661(3) 0.3995(2) 0.4362(2) 0.0464(10) Uani 1 1 d . . . . .
H18 H 0.778096 0.421073 0.487395 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8362(3) 0.3899(2) 0.3920(2) 0.0427(9) Uani 1 1 d . . . . .
H17 H 0.907633 0.403575 0.407904 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2886(4) 0.4775(2) 1.0762(3) 0.0542(11) Uani 1 1 d . . . . .
H44 H 0.359997 0.469353 1.077355 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2146(3) 0.4757(2) 1.0052(3) 0.0480(10) Uani 1 1 d . . . . .
H43 H 0.234650 0.465823 0.956706 0.058 Uiso 1 1 calc R U . . .
C45 C 0.2607(4) 0.4916(2) 1.1491(3) 0.0541(11) Uani 1 1 d . . . . .
H45 H 0.313799 0.492209 1.198915 0.065 Uiso 1 1 calc R U . . .
C38 C 0.0848(6) 0.5169(3) 0.8052(4) 0.0886(13) Uani 1 1 d . U . . .
H38 H 0.082565 0.564037 0.809951 0.106 Uiso 1 1 calc R U . . .
C37 C 0.1161(6) 0.4823(3) 0.7472(3) 0.0831(12) Uani 1 1 d . U . . .
H37 H 0.139966 0.501458 0.704226 0.100 Uiso 1 1 calc R U . . .
O10 O 0.3937(8) 0.5264(4) 0.8297(5) 0.203(4) Uani 1 1 d . . . . .
H10A H 0.381148 0.487097 0.848015 0.305 Uiso 1 1 d R U . . .
H10B H 0.369908 0.512037 0.779384 0.305 Uiso 1 1 d R U . . .
O9 O 0.9059(10) 0.4548(7) 0.6088(7) 0.301(6) Uiso 1 1 d . . . . .
H9A H 0.912873 0.416690 0.582223 0.451 Uiso 1 1 d R U . . .
H9B H 0.944323 0.448130 0.659733 0.451 Uiso 1 1 d 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 O3 2.350(2) 4_466 ?
Cd1 O6 2.218(2) . ?
Cd1 O4 2.332(2) 4_466 ?
Cd1 N3 2.229(3) . ?
Cd1 O8 2.602(3) 4_565 ?
Cd1 N2 2.289(3) . ?
Cd1 C1 2.668(3) 4_466 ?
Cd2 O2 2.293(2) . ?
Cd2 O1 2.343(2) . ?
Cd2 O6 2.319(2) 4_665 ?
Cd2 N6 2.238(3) . ?
Cd2 O8 2.343(3) 1_554 ?
Cd2 C9 2.689(3) 1_554 ?
Cd2 C8 2.654(3) . ?
Cd2 O7 2.306(3) 1_554 ?
O2 C8 1.257(4) . ?
O3 C1 1.262(4) . ?
O1 C8 1.256(4) . ?
O6 C16 1.308(4) . ?
O4 C1 1.261(4) . ?
O5 C16 1.229(4) . ?
N4 C29 1.435(4) . ?
N4 C35 1.377(4) . ?
N4 C34 1.354(4) . ?
N5 C26 1.436(4) . ?
N5 C19 1.349(4) . ?
N5 C18 1.380(5) . ?
N3 C34 1.311(4) . ?
N3 C36 1.375(4) . ?
N6 C19 1.326(4) . ?
N6 C17 1.360(5) . ?
N1 C39 1.340(4) . ?
N1 C41 1.433(4) . ?
N1 C38 1.355(6) . ?
O8 C9 1.237(4) . ?
N2 C39 1.306(4) . ?
N2 C37 1.338(6) . ?
C16 C13 1.518(4) . ?
C1 C2 1.518(4) . ?
C24 C29 1.393(5) . ?
C24 C25 1.447(4) . ?
C24 C23 1.422(5) . ?
C29 C28 1.409(5) . ?
C26 C25 1.398(5) . ?
C26 C27 1.394(5) . ?
C5 H5 1.0000 . ?
C5 C4 1.535(4) . ?
C5 C8 1.527(4) . ?
C5 C6 1.519(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.522(4) . ?
C13 C12 1.536(4) . ?
C25 C20 1.424(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(5) . ?
C27 C28 1.439(5) . ?
C27 C30 1.419(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(5) . ?
C10 H10 1.0000 . ?
C10 C9 1.515(4) . ?
C10 C15 1.530(4) . ?
C10 C11 1.528(5) . ?
C28 C33 1.423(5) . ?
C9 O7 1.236(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.531(4) . ?
C34 H34 0.9500 . ?
C19 H19 0.9500 . ?
C2 H2 1.0000 . ?
C2 C3 1.525(4) . ?
C2 C7 1.524(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.422(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.520(4) . ?
C39 H39 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.356(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C22 H22 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C40 C41 1.396(6) . ?
C40 C42 1.443(5) 3_567 ?
C40 C46 1.437(6) 3_567 ?
C36 H36 0.9500 . ?
C41 C42 1.398(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.419(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.364(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(4) . ?
C32 H32 0.9500 . ?
C42 C43 1.421(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.346(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.346(5) . ?
C17 H17 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.344(6) . ?
C44 C45 1.412(6) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.357(7) . ?
C37 H37 0.9500 . ?
O10 H10A 0.8798 . ?
O10 H10B 0.8817 . ?
O9 H9A 0.9061 . ?
O9 H9B 0.8948 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O8 77.86(11) 4_466 4_565 ?
O3 Cd1 C1 28.23(9) 4_466 4_466 ?
O6 Cd1 O3 97.18(8) . 4_466 ?
O6 Cd1 O4 151.77(9) . 4_466 ?
O6 Cd1 N3 105.49(9) . . ?
O6 Cd1 O8 75.65(8) . 4_565 ?
O6 Cd1 N2 99.90(11) . . ?
O6 Cd1 C1 124.88(9) . 4_466 ?
O4 Cd1 O3 56.43(8) 4_466 4_466 ?
O4 Cd1 O8 87.87(9) 4_466 4_565 ?
O4 Cd1 C1 28.20(9) 4_466 4_466 ?
N3 Cd1 O3 144.10(9) . 4_466 ?
N3 Cd1 O4 94.19(9) . 4_466 ?
N3 Cd1 O8 81.23(12) . 4_565 ?
N3 Cd1 N2 114.77(11) . . ?
N3 Cd1 C1 120.16(10) . 4_466 ?
O8 Cd1 C1 82.16(10) 4_565 4_466 ?
N2 Cd1 O3 87.57(9) . 4_466 ?
N2 Cd1 O4 89.63(11) . 4_466 ?
N2 Cd1 O8 163.96(11) . 4_565 ?
N2 Cd1 C1 88.18(10) . 4_466 ?
O2 Cd2 O1 56.49(8) . . ?
O2 Cd2 O6 84.91(8) . 4_665 ?
O2 Cd2 O8 116.42(11) . 1_554 ?
O2 Cd2 C9 114.16(9) . 1_554 ?
O2 Cd2 C8 28.25(9) . . ?
O2 Cd2 O7 103.67(13) . 1_554 ?
O1 Cd2 C9 131.77(10) . 1_554 ?
O1 Cd2 C8 28.24(9) . . ?
O6 Cd2 O1 118.39(9) 4_665 . ?
O6 Cd2 O8 79.19(9) 4_665 1_554 ?
O6 Cd2 C9 106.20(9) 4_665 1_554 ?
O6 Cd2 C8 102.55(9) 4_665 . ?
N6 Cd2 O2 148.04(9) . . ?
N6 Cd2 O1 100.88(9) . . ?
N6 Cd2 O6 88.27(10) . 4_665 ?
N6 Cd2 O8 92.73(12) . 1_554 ?
N6 Cd2 C9 97.73(10) . 1_554 ?
N6 Cd2 C8 125.97(10) . . ?
N6 Cd2 O7 104.01(15) . 1_554 ?
O8 Cd2 O1 157.76(10) 1_554 . ?
O8 Cd2 C9 27.36(10) 1_554 1_554 ?
O8 Cd2 C8 141.18(12) 1_554 . ?
C8 Cd2 C9 127.79(9) . 1_554 ?
O7 Cd2 O1 104.62(10) 1_554 . ?
O7 Cd2 O6 132.14(10) 1_554 4_665 ?
O7 Cd2 O8 54.55(10) 1_554 1_554 ?
O7 Cd2 C9 27.28(10) 1_554 1_554 ?
O7 Cd2 C8 106.28(11) 1_554 . ?
C8 O2 Cd2 92.08(19) . . ?
C1 O3 Cd1 90.05(18) . 4_765 ?
C8 O1 Cd2 89.82(19) . . ?
Cd1 O6 Cd2 108.02(9) . 4_566 ?
C16 O6 Cd1 111.5(2) . . ?
C16 O6 Cd2 118.9(2) . 4_566 ?
C1 O4 Cd1 90.89(18) . 4_765 ?
C35 N4 C29 127.6(3) . . ?
C34 N4 C29 125.3(3) . . ?
C34 N4 C35 107.2(3) . . ?
C19 N5 C26 125.6(3) . . ?
C19 N5 C18 107.2(3) . . ?
C18 N5 C26 127.2(3) . . ?
C34 N3 Cd1 125.6(2) . . ?
C34 N3 C36 106.2(3) . . ?
C36 N3 Cd1 125.8(2) . . ?
C19 N6 Cd2 118.2(2) . . ?
C19 N6 C17 106.0(3) . . ?
C17 N6 Cd2 133.9(2) . . ?
C39 N1 C41 128.1(3) . . ?
C39 N1 C38 105.1(3) . . ?
C38 N1 C41 126.7(3) . . ?
Cd2 O8 Cd1 95.72(9) 1_556 4_666 ?
C9 O8 Cd1 160.7(3) . 4_666 ?
C9 O8 Cd2 92.1(2) . 1_556 ?
C39 N2 Cd1 125.2(2) . . ?
C39 N2 C37 105.5(3) . . ?
C37 N2 Cd1 129.3(3) . . ?
O6 C16 C13 114.2(3) . . ?
O5 C16 O6 123.0(3) . . ?
O5 C16 C13 122.8(3) . . ?
O3 C1 Cd1 61.73(16) . 4_765 ?
O3 C1 C2 119.5(3) . . ?
O4 C1 Cd1 60.91(16) . 4_765 ?
O4 C1 O3 122.6(3) . . ?
O4 C1 C2 117.7(3) . . ?
C2 C1 Cd1 174.4(2) . 4_765 ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C23 123.4(3) . . ?
C23 C24 C25 118.0(3) . . ?
C24 C29 N4 118.4(3) . . ?
C24 C29 C28 123.3(3) . . ?
C28 C29 N4 118.3(3) . . ?
C25 C26 N5 118.1(3) . . ?
C27 C26 N5 118.5(3) . . ?
C27 C26 C25 123.5(3) . . ?
C4 C5 H5 107.4 . . ?
C8 C5 H5 107.4 . . ?
C8 C5 C4 111.2(3) . . ?
C6 C5 H5 107.4 . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 C8 111.6(3) . . ?
C16 C13 H13 108.0 . . ?
C16 C13 C14 113.7(3) . . ?
C16 C13 C12 109.8(3) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C12 109.2(3) . . ?
C12 C13 H13 108.0 . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C20 123.3(3) . . ?
C20 C25 C24 118.8(3) . . ?
C25 C20 H20 119.6 . . ?
C21 C20 C25 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 C30 122.6(3) . . ?
C30 C27 C28 118.7(3) . . ?
N4 C35 H35 127.0 . . ?
C36 C35 N4 105.9(3) . . ?
C36 C35 H35 127.0 . . ?
C9 C10 H10 107.7 . . ?
C9 C10 C15 109.8(3) . . ?
C9 C10 C11 112.1(3) . . ?
C15 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C15 111.7(3) . . ?
C29 C28 C27 117.9(3) . . ?
C29 C28 C33 123.3(3) . . ?
C33 C28 C27 118.8(3) . . ?
O8 C9 Cd2 60.52(17) . 1_556 ?
O8 C9 C10 121.1(3) . . ?
C10 C9 Cd2 175.6(2) . 1_556 ?
O7 C9 Cd2 58.82(18) . 1_556 ?
O7 C9 O8 119.0(3) . . ?
O7 C9 C10 119.8(3) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 C5 111.5(3) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
O2 C8 Cd2 59.67(15) . . ?
O2 C8 O1 121.6(3) . . ?
O2 C8 C5 119.2(3) . . ?
O1 C8 Cd2 61.95(16) . . ?
O1 C8 C5 119.2(3) . . ?
C5 C8 Cd2 177.7(2) . . ?
N4 C34 H34 124.5 . . ?
N3 C34 N4 111.0(3) . . ?
N3 C34 H34 124.5 . . ?
N5 C19 H19 124.7 . . ?
N6 C19 N5 110.5(3) . . ?
N6 C19 H19 124.7 . . ?
C1 C2 H2 108.3 . . ?
C1 C2 C3 114.9(3) . . ?
C1 C2 C7 107.1(3) . . ?
C3 C2 H2 108.3 . . ?
C3 C2 C7 109.8(3) . . ?
C7 C2 H2 108.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.1(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C9 O7 Cd2 93.9(2) . 1_556 ?
C10 C15 H15A 109.3 . . ?
C10 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C10 111.6(3) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
N1 C39 H39 123.6 . . ?
N2 C39 N1 112.7(3) . . ?
N2 C39 H39 123.6 . . ?
C13 C14 C15 110.1(3) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 C4 111.1(3) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C27 C30 H30 119.7 . . ?
C31 C30 C27 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C41 C40 C42 118.4(4) . 3_567 ?
C41 C40 C46 123.5(3) . 3_567 ?
C46 C40 C42 118.1(4) 3_567 3_567 ?
N3 C36 H36 125.1 . . ?
C35 C36 N3 109.7(3) . . ?
C35 C36 H36 125.1 . . ?
C40 C41 N1 119.1(4) . . ?
C40 C41 C42 123.3(3) . . ?
C42 C41 N1 117.6(4) . . ?
C2 C7 H7A 109.4 . . ?
C2 C7 H7B 109.4 . . ?
C6 C7 C2 111.3(3) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.0(3) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C41 C42 C40 118.3(4) . 3_567 ?
C41 C42 C43 123.4(3) . . ?
C43 C42 C40 118.3(4) . 3_567 ?
C40 C46 H46 119.8 3_567 . ?
C45 C46 C40 120.4(4) . 3_567 ?
C45 C46 H46 119.8 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 C13 110.2(3) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N5 C18 H18 127.1 . . ?
C17 C18 N5 105.8(3) . . ?
C17 C18 H18 127.1 . . ?
N6 C17 H17 124.8 . . ?
C18 C17 N6 110.5(3) . . ?
C18 C17 H17 124.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43 119.3 . . ?
C46 C45 C44 121.4(4) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
N1 C38 H38 126.4 . . ?
C37 C38 N1 107.1(4) . . ?
C37 C38 H38 126.4 . . ?
N2 C37 C38 109.5(4) . . ?
N2 C37 H37 125.2 . . ?
C38 C37 H37 125.2 . . ?
H10A O10 H10B 90.0 . . ?
H9A O9 H9B 104.6 . . ?

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 O3 C1 O4 -0.9(3) 4_765 . . . ?
Cd1 O3 C1 C2 173.8(3) 4_765 . . . ?
Cd1 O6 C16 O5 -12.1(4) . . . . ?
Cd1 O6 C16 C13 165.4(2) . . . . ?
Cd1 O4 C1 O3 0.9(3) 4_765 . . . ?
Cd1 O4 C1 C2 -173.9(3) 4_765 . . . ?
Cd1 N3 C34 N4 164.4(2) . . . . ?
Cd1 N3 C36 C35 -164.5(3) . . . . ?
Cd1 O8 C9 Cd2 -114.1(8) 4_666 . . 1_556 ?
Cd1 O8 C9 C10 70.6(9) 4_666 . . . ?
Cd1 O8 C9 O7 -107.7(7) 4_666 . . . ?
Cd1 N2 C39 N1 176.9(3) . . . . ?
Cd1 N2 C37 C38 -177.7(4) . . . . ?
Cd2 O2 C8 O1 -0.7(3) . . . . ?
Cd2 O2 C8 C5 177.7(2) . . . . ?
Cd2 O1 C8 O2 0.7(3) . . . . ?
Cd2 O1 C8 C5 -177.7(3) . . . . ?
Cd2 O6 C16 O5 114.5(3) 4_566 . . . ?
Cd2 O6 C16 C13 -68.0(3) 4_566 . . . ?
Cd2 N6 C19 N5 165.8(2) . . . . ?
Cd2 N6 C17 C18 -163.4(3) . . . . ?
Cd2 O8 C9 C10 -175.3(3) 1_556 . . . ?
Cd2 O8 C9 O7 6.4(4) 1_556 . . . ?
O3 C1 C2 C3 26.1(4) . . . . ?
O3 C1 C2 C7 -96.0(4) . . . . ?
O6 C16 C13 C14 150.5(3) . . . . ?
O6 C16 C13 C12 -86.9(3) . . . . ?
O4 C1 C2 C3 -158.9(3) . . . . ?
O4 C1 C2 C7 78.9(4) . . . . ?
O5 C16 C13 C14 -32.0(5) . . . . ?
O5 C16 C13 C12 90.6(4) . . . . ?
N4 C29 C28 C27 -175.5(3) . . . . ?
N4 C29 C28 C33 5.2(5) . . . . ?
N4 C35 C36 N3 0.8(4) . . . . ?
N5 C26 C25 C24 -176.5(3) . . . . ?
N5 C26 C25 C20 2.6(4) . . . . ?
N5 C26 C27 C28 178.8(3) . . . . ?
N5 C26 C27 C30 -0.8(5) . . . . ?
N5 C18 C17 N6 0.6(5) . . . . ?
N1 C41 C42 C40 179.1(3) . . . 3_567 ?
N1 C41 C42 C43 -2.0(5) . . . . ?
N1 C38 C37 N2 0.3(8) . . . . ?
O8 C9 O7 Cd2 -6.5(4) . . . 1_556 ?
C16 C13 C14 C15 -176.0(3) . . . . ?
C16 C13 C12 C11 174.9(3) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
C1 C2 C7 C6 -176.4(3) . . . . ?
C24 C29 C28 C27 2.7(5) . . . . ?
C24 C29 C28 C33 -176.6(3) . . . . ?
C24 C25 C20 C21 1.1(5) . . . . ?
C24 C23 C22 C21 1.0(6) . . . . ?
C29 N4 C35 C36 178.6(3) . . . . ?
C29 N4 C34 N3 -179.4(3) . . . . ?
C29 C24 C25 C26 -2.6(4) . . . . ?
C29 C24 C25 C20 178.2(3) . . . . ?
C29 C24 C23 C22 -179.3(3) . . . . ?
C29 C28 C33 C32 -179.1(3) . . . . ?
C26 N5 C19 N6 -178.1(3) . . . . ?
C26 N5 C18 C17 178.2(4) . . . . ?
C26 C25 C20 C21 -178.0(3) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
C26 C27 C28 C33 177.3(3) . . . . ?
C26 C27 C30 C31 -178.4(3) . . . . ?
C5 C4 C3 C2 55.2(4) . . . . ?
C5 C6 C7 C2 -57.1(4) . . . . ?
C25 C24 C29 N4 177.9(3) . . . . ?
C25 C24 C29 C28 -0.3(4) . . . . ?
C25 C24 C23 C22 1.4(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C25 C26 C27 C30 179.4(3) . . . . ?
C25 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C23 -2.5(6) . . . . ?
C27 C26 C25 C24 3.3(5) . . . . ?
C27 C26 C25 C20 -177.6(3) . . . . ?
C27 C28 C33 C32 1.6(5) . . . . ?
C27 C30 C31 C32 0.7(6) . . . . ?
C35 N4 C29 C24 72.7(4) . . . . ?
C35 N4 C29 C28 -109.0(4) . . . . ?
C35 N4 C34 N3 -0.7(4) . . . . ?
C10 C9 O7 Cd2 175.2(3) . . . 1_556 ?
C10 C15 C14 C13 -57.7(4) . . . . ?
C10 C11 C12 C13 55.5(4) . . . . ?
C28 C27 C30 C31 2.0(5) . . . . ?
C28 C33 C32 C31 1.0(6) . . . . ?
C9 C10 C15 C14 177.6(3) . . . . ?
C9 C10 C11 C12 -175.3(3) . . . . ?
C4 C5 C8 O2 130.9(3) . . . . ?
C4 C5 C8 O1 -50.7(4) . . . . ?
C4 C5 C6 C7 54.1(4) . . . . ?
C8 C5 C4 C3 -178.7(3) . . . . ?
C8 C5 C6 C7 179.2(3) . . . . ?
C34 N4 C29 C24 -108.9(4) . . . . ?
C34 N4 C29 C28 69.4(4) . . . . ?
C34 N4 C35 C36 -0.1(4) . . . . ?
C34 N3 C36 C35 -1.2(4) . . . . ?
C19 N5 C26 C25 -98.6(4) . . . . ?
C19 N5 C26 C27 81.6(4) . . . . ?
C19 N5 C18 C17 -1.1(5) . . . . ?
C19 N6 C17 C18 0.1(5) . . . . ?
C6 C5 C4 C3 -53.4(4) . . . . ?
C6 C5 C8 O2 5.7(4) . . . . ?
C6 C5 C8 O1 -175.9(3) . . . . ?
C15 C10 C9 O8 -114.9(4) . . . . ?
C15 C10 C9 O7 63.3(5) . . . . ?
C15 C10 C11 C12 -51.6(4) . . . . ?
C39 N1 C41 C40 -95.5(5) . . . . ?
C39 N1 C41 C42 85.7(5) . . . . ?
C39 N1 C38 C37 -1.2(7) . . . . ?
C39 N2 C37 C38 0.8(7) . . . . ?
C14 C13 C12 C11 -59.9(4) . . . . ?
C23 C24 C29 N4 -1.4(4) . . . . ?
C23 C24 C29 C28 -179.6(3) . . . . ?
C23 C24 C25 C26 176.7(3) . . . . ?
C23 C24 C25 C20 -2.5(4) . . . . ?
C3 C2 C7 C6 58.3(4) . . . . ?
C30 C27 C28 C29 177.6(3) . . . . ?
C30 C27 C28 C33 -3.1(5) . . . . ?
C30 C31 C32 C33 -2.2(6) . . . . ?
C40 C41 C42 C40 0.4(6) . . . 3_567 ?
C40 C41 C42 C43 179.3(4) . . . . ?
C40 C42 C43 C44 0.0(6) 3_567 . . . ?
C40 C46 C45 C44 0.7(7) 3_567 . . . ?
C36 N3 C34 N4 1.2(4) . . . . ?
C41 N1 C39 N2 -174.0(4) . . . . ?
C41 N1 C38 C37 174.7(5) . . . . ?
C41 C42 C43 C44 -178.9(4) . . . . ?
C7 C2 C3 C4 -57.3(4) . . . . ?
C11 C10 C9 O8 9.8(5) . . . . ?
C11 C10 C9 O7 -171.9(4) . . . . ?
C11 C10 C15 C14 52.6(4) . . . . ?
C42 C40 C41 N1 -179.1(3) 3_567 . . . ?
C42 C40 C41 C42 -0.4(6) 3_567 . . . ?
C46 C40 C41 N1 0.1(5) 3_567 . . . ?
C46 C40 C41 C42 178.8(4) 3_567 . . . ?
C12 C13 C14 C15 61.1(4) . . . . ?
C18 N5 C26 C25 82.2(5) . . . . ?
C18 N5 C26 C27 -97.6(5) . . . . ?
C18 N5 C19 N6 1.2(4) . . . . ?
C17 N6 C19 N5 -0.8(4) . . . . ?
C43 C44 C45 C46 -0.8(7) . . . . ?
C45 C44 C43 C42 0.4(7) . . . . ?
C38 N1 C39 N2 1.8(6) . . . . ?
C38 N1 C41 C40 89.5(6) . . . . ?
C38 N1 C41 C42 -89.3(6) . . . . ?
C37 N2 C39 N1 -1.7(6) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2325437'
loop_
_audit_author_name
_audit_author_address
'Zhenzhong LU'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H48 N8 O8 Zn2'
_chemical_formula_sum            'C56 H48 N8 O8 Zn2'
_chemical_formula_weight         1091.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   11.9919(7)
_cell_length_b                   16.8356(10)
_cell_length_c                   17.1730(9)
_cell_angle_alpha                64.117(3)
_cell_angle_beta                 79.161(3)
_cell_angle_gamma                77.410(4)
_cell_volume                     3027.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    295.62
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7743.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1667
_diffrn_reflns_av_unetI/netI     0.2048
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29361
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      295.62
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5070
_reflns_number_total             10314
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      0.991
_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)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Zn1, O2, C1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8, O7, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Zn1 \\sim O2 \\sim C1: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
O8 \\sim O7 \\sim C6 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
4.a Ternary CH refined with riding coordinates:
 C6(H6), C23(H23), C2(H2), C20(H20)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C22(H22A,H22B), C25(H25A,H25B), C3(H3A,H3B),
 C24(H24A,H24B), C4(H4A,H4B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C56(H56), C29(H29), C49(H49), C55(H55), C37(H37), C54(H54),
 C52(H52), C50(H50), C38(H38), C51(H51), C36(H36), C11(H11), C34(H34), C28(H28),
  C45(H45), C35(H35), C33(H33), C42(H42), C9(H9), C17(H17), C27(H27), C13(H13),
 C10(H10), C43(H43), C44(H44), C18(H18), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn -0.10685(7) 0.37771(6) 1.06561(5) 0.0293(3) Uani 1 1 d . . . . .
Zn1 Zn 0.62985(7) 0.31073(6) 0.59979(5) 0.0311(3) Uani 1 1 d . U . . .
O6 O 0.0099(4) 0.4080(4) 0.9652(3) 0.0404(14) Uani 1 1 d . . . . .
O5 O 0.1221(5) 0.2925(4) 1.0530(3) 0.0513(16) Uani 1 1 d . . . . .
O2 O 0.7466(4) 0.3705(4) 0.6033(3) 0.0476(12) Uani 1 1 d . U . . .
O8 O -0.3287(5) 0.3792(4) 1.1562(4) 0.0466(15) Uani 1 1 d . U . . .
O7 O -0.2434(4) 0.4652(3) 1.0305(3) 0.0408(14) Uani 1 1 d . U . . .
N8 N -0.0553(5) 0.3788(4) 0.1691(4) 0.0290(15) Uani 1 1 d . . . . .
N5 N 0.5636(5) 0.3654(4) 0.4861(4) 0.0412(17) Uani 1 1 d . . . . .
N7 N 0.0485(5) 0.3813(4) 0.2608(4) 0.0331(16) Uani 1 1 d . . . . .
O1 O 0.8497(5) 0.3488(4) 0.4931(4) 0.0561(17) Uani 1 1 d . . . . .
O4 O 0.4122(5) 0.2470(5) 0.6685(4) 0.068(2) Uani 1 1 d . . . . .
O3 O 0.5221(5) 0.3174(4) 0.6972(3) 0.0519(16) Uani 1 1 d . . . . .
N6 N 0.4422(5) 0.3823(4) 0.3958(4) 0.0350(16) Uani 1 1 d . . . . .
N1 N -0.1414(6) 0.2591(4) 1.0729(4) 0.0387(17) Uani 1 1 d . . . . .
N3 N 0.6896(5) 0.1862(4) 0.6065(4) 0.0385(17) Uani 1 1 d . . . . .
C48 C 0.2000(6) 0.4588(5) 0.2578(5) 0.0334(19) Uani 1 1 d . . . . .
N4 N 0.8018(6) 0.0820(4) 0.5699(4) 0.0419(18) Uani 1 1 d . . . . .
C6 C -0.4449(6) 0.5103(5) 1.0656(5) 0.0360(19) Uani 1 1 d . U . . .
H6 H -0.456413 0.543194 1.102265 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2976(6) 0.4615(5) 0.2941(4) 0.0306(18) Uani 1 1 d . . . . .
C47 C 0.1487(6) 0.3824(6) 0.2959(5) 0.035(2) Uani 1 1 d . . . . .
C39 C 0.5494(7) 0.3790(6) 0.3515(5) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.567981 0.382803 0.295070 0.054 Uiso 1 1 calc R U . . .
C56 C 0.0484(6) 0.3722(5) 0.1867(4) 0.035(2) Uani 1 1 d . . . . .
H56 H 0.114748 0.362369 0.152048 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7936(7) 0.1614(5) 0.5733(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.853261 0.194891 0.554654 0.044 Uiso 1 1 calc R U . . .
C31 C 0.9251(7) 0.0732(5) 0.4428(5) 0.0327(19) Uani 1 1 d . . . . .
N2 N -0.1180(7) 0.1399(4) 1.0467(5) 0.0489(19) Uani 1 1 d . . . . .
C26 C 0.4346(7) 0.2812(6) 0.7135(5) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.3373(6) 0.3845(6) 0.3647(5) 0.036(2) Uani 1 1 d . . . . .
C49 C 0.1587(6) 0.5353(5) 0.1851(5) 0.035(2) Uani 1 1 d . . . . .
H49 H 0.096148 0.535322 0.160261 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1055(7) 0.3508(6) 0.9813(5) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.9024(6) 0.0389(5) 0.5356(5) 0.0332(19) Uani 1 1 d . . . . .
C23 C 0.3513(7) 0.2826(5) 0.7906(5) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.339860 0.220469 0.826347 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9106(7) 0.4421(6) 0.5442(5) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.893083 0.450046 0.598682 0.054 Uiso 1 1 calc R U . . .
C55 C -0.1268(7) 0.3936(5) 0.2379(5) 0.038(2) Uani 1 1 d . . . . .
H55 H -0.206653 0.401238 0.243923 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4553(7) 0.3735(6) 0.4765(5) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.394854 0.373317 0.519332 0.050 Uiso 1 1 calc R U . . .
C54 C -0.0631(7) 0.3952(5) 0.2939(5) 0.038(2) Uani 1 1 d . . . . .
H54 H -0.089631 0.403891 0.344516 0.046 Uiso 1 1 calc R U . . .
C8 C -0.5535(7) 0.4200(6) 1.0277(5) 0.045(2) Uani 1 1 d . . . . .
H8A H -0.487887 0.373572 1.031178 0.054 Uiso 1 1 calc R U . . .
H8B H -0.622474 0.392559 1.044767 0.054 Uiso 1 1 calc R U . . .
C5 C -0.3323(7) 0.4465(6) 1.0863(5) 0.0344(18) Uani 1 1 d . U . . .
C20 C 0.1924(7) 0.3601(6) 0.9006(5) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.200997 0.423225 0.867952 0.055 Uiso 1 1 calc R U . . .
C32 C 1.0282(7) 0.0320(5) 0.4082(5) 0.035(2) Uani 1 1 d . . . . .
C52 C 0.3465(7) 0.5406(5) 0.2588(5) 0.040(2) Uani 1 1 d . . . . .
H52 H 0.408385 0.543543 0.282451 0.048 Uiso 1 1 calc R U . . .
C1 C 0.8326(7) 0.3820(6) 0.5459(5) 0.0441(18) Uani 1 1 d . U . . .
C46 C 0.1833(7) 0.3052(6) 0.3701(5) 0.041(2) Uani 1 1 d . . . . .
C50 C 0.2113(7) 0.6073(6) 0.1528(6) 0.047(2) Uani 1 1 d . . . . .
H50 H 0.186029 0.655997 0.103451 0.057 Uiso 1 1 calc R U . . .
C38 C 0.6221(7) 0.3693(6) 0.4068(5) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.701439 0.365551 0.393723 0.055 Uiso 1 1 calc R U . . .
C41 C 0.2827(7) 0.3067(6) 0.4063(5) 0.042(2) Uani 1 1 d . . . . .
C7 C -0.5466(6) 0.4605(5) 1.0913(5) 0.038(2) Uani 1 1 d . . . . .
H7A H -0.616932 0.501215 1.093379 0.045 Uiso 1 1 calc R U . . .
H7B H -0.540594 0.412984 1.149234 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3025(8) 0.6130(5) 0.1897(5) 0.047(2) Uani 1 1 d . . . . .
H51 H 0.332961 0.665931 0.167077 0.057 Uiso 1 1 calc R U . . .
C16 C -0.0429(8) 0.0842(5) 0.9363(6) 0.049(2) Uani 1 1 d . . . . .
C36 C 0.8527(7) 0.1444(5) 0.3864(6) 0.048(2) Uani 1 1 d . . . . .
H36 H 0.785963 0.171082 0.408466 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0669(7) 0.2027(5) 1.0459(5) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.010727 0.206737 1.028785 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9838(9) 0.1387(7) 0.2640(5) 0.063(3) Uani 1 1 d . . . . .
H34 H 1.004101 0.162974 0.204155 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2366(8) 0.3328(8) 0.7640(5) 0.078(4) Uani 1 1 d . . . . .
H22A H 0.207874 0.306889 0.732571 0.094 Uiso 1 1 calc R U . . .
H22B H 0.243969 0.394291 0.725129 0.094 Uiso 1 1 calc R U . . .
C25 C 0.3071(7) 0.3075(7) 0.9263(5) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.298411 0.245472 0.961918 0.066 Uiso 1 1 calc R U . . .
H25B H 0.335219 0.329485 0.961410 0.066 Uiso 1 1 calc R U . . .
C28 C 0.6983(8) 0.0543(6) 0.6034(6) 0.067(3) Uani 1 1 d . . . . .
H28 H 0.678665 0.000779 0.610828 0.080 Uiso 1 1 calc R U . . .
C15 C -0.0595(8) 0.0674(5) 1.0237(6) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.1281(7) 0.2287(6) 0.4122(5) 0.051(2) Uani 1 1 d . . . . .
H45 H 0.063535 0.226716 0.390740 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8819(9) 0.1737(6) 0.2982(5) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.831952 0.218228 0.260606 0.071 Uiso 1 1 calc R U . . .
C33 C 1.0544(8) 0.0698(6) 0.3163(5) 0.052(2) Uani 1 1 d . . . . .
H33 H 1.121758 0.046507 0.291593 0.062 Uiso 1 1 calc R U . . .
C42 C 0.3218(9) 0.2306(7) 0.4793(6) 0.071(3) Uani 1 1 d . . . . .
H42 H 0.385569 0.230010 0.503248 0.086 Uiso 1 1 calc R U . . .
C3 C 1.0358(8) 0.4046(6) 0.5352(7) 0.072(3) Uani 1 1 d . . . . .
H3A H 1.053310 0.392912 0.483372 0.086 Uiso 1 1 calc R U . . .
H3B H 1.052008 0.348434 0.585074 0.086 Uiso 1 1 calc R U . . .
C24 C 0.3959(8) 0.3124(7) 0.8487(6) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.411529 0.373215 0.816019 0.079 Uiso 1 1 calc R U . . .
H24B H 0.467103 0.274257 0.869095 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0202(8) -0.0134(6) 1.0890(6) 0.054(2) Uani 1 1 d . . . . .
C9 C -0.2433(8) 0.2281(6) 1.0921(6) 0.061(3) Uani 1 1 d . . . . .
H9 H -0.312085 0.254449 1.112367 0.073 Uiso 1 1 calc R U . . .
C17 C -0.0839(10) 0.1678(6) 0.8691(7) 0.080(3) Uani 1 1 d . . . . .
H17 H -0.124201 0.214484 0.883090 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6285(8) 0.1194(6) 0.6241(6) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.551688 0.118540 0.646530 0.076 Uiso 1 1 calc R U . . .
C4 C 1.1112(7) 0.4692(6) 0.5292(7) 0.069(3) Uani 1 1 d . . . . .
H4A H 1.097719 0.476793 0.583210 0.083 Uiso 1 1 calc R U . . .
H4B H 1.191167 0.443650 0.522316 0.083 Uiso 1 1 calc R U . . .
C13 C -0.0387(10) -0.0314(7) 1.1794(6) 0.079(4) Uani 1 1 d . . . . .
H13 H -0.079267 0.013108 1.196587 0.095 Uiso 1 1 calc R U . . .
C10 C -0.2308(9) 0.1532(6) 1.0777(7) 0.073(3) Uani 1 1 d . . . . .
H10 H -0.286769 0.118634 1.086936 0.088 Uiso 1 1 calc R U . . .
C43 C 0.2669(11) 0.1581(7) 0.5149(6) 0.087(4) Uani 1 1 d . . . . .
H43 H 0.295095 0.107082 0.561287 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1496(7) 0.3307(8) 0.8435(6) 0.082(4) Uani 1 1 d . . . . .
H21A H 0.078602 0.369194 0.823063 0.098 Uiso 1 1 calc R U . . .
H21B H 0.132622 0.270372 0.877087 0.098 Uiso 1 1 calc R U . . .
C44 C 0.1667(10) 0.1603(7) 0.4812(6) 0.083(4) Uani 1 1 d . . . . .
H44 H 0.126933 0.111877 0.508755 0.100 Uiso 1 1 calc R U . . .
C18 C -0.0636(13) 0.1788(8) 0.7843(8) 0.118(5) Uani 1 1 d . . . . .
H18 H -0.092011 0.232947 0.741310 0.141 Uiso 1 1 calc R U . . .
C12 C 0.0011(12) -0.1107(8) 1.2399(7) 0.103(5) Uani 1 1 d . . . . .
H12 H -0.012638 -0.120830 1.298335 0.124 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
Zn2 O6 1.957(5) . ?
Zn2 O7 1.939(5) . ?
Zn2 N8 1.996(6) 1_556 ?
Zn2 N1 2.073(6) . ?
Zn1 O2 1.918(5) . ?
Zn1 N5 1.996(7) . ?
Zn1 O3 1.941(5) . ?
Zn1 N3 2.022(7) . ?
O6 C19 1.313(9) . ?
O5 C19 1.214(9) . ?
O2 C1 1.268(8) . ?
O8 C5 1.241(9) . ?
O7 C5 1.285(9) . ?
N8 C56 1.305(9) . ?
N8 C55 1.407(9) . ?
N5 C37 1.310(9) . ?
N5 C38 1.391(9) . ?
N7 C47 1.449(9) . ?
N7 C56 1.346(8) . ?
N7 C54 1.365(9) . ?
O1 C1 1.225(8) . ?
O4 C26 1.239(9) . ?
O3 C26 1.253(9) . ?
N6 C39 1.368(9) . ?
N6 C40 1.444(9) . ?
N6 C37 1.363(9) . ?
N1 C11 1.332(9) . ?
N1 C9 1.361(10) . ?
N3 C29 1.330(9) . ?
N3 C27 1.368(10) . ?
C48 C53 1.444(10) . ?
C48 C47 1.385(10) . ?
C48 C49 1.419(10) . ?
N4 C29 1.345(9) . ?
N4 C30 1.433(9) . ?
N4 C28 1.356(10) . ?
C6 H6 0.9800 . ?
C6 C8 1.518(10) 2_467 ?
C6 C5 1.523(10) . ?
C6 C7 1.519(10) . ?
C53 C40 1.397(10) . ?
C53 C52 1.410(10) . ?
C47 C46 1.416(11) . ?
C39 H39 0.9300 . ?
C39 C38 1.341(10) . ?
C56 H56 0.9300 . ?
C29 H29 0.9300 . ?
C31 C30 1.431(9) . ?
C31 C32 1.439(10) . ?
C31 C36 1.406(10) . ?
N2 C11 1.326(9) . ?
N2 C15 1.443(10) . ?
N2 C10 1.366(11) . ?
C26 C23 1.507(10) . ?
C40 C41 1.427(10) . ?
C49 H49 0.9300 . ?
C49 C50 1.337(10) . ?
C19 C20 1.539(10) . ?
C30 C32 1.383(10) 2_756 ?
C23 H23 0.9800 . ?
C23 C22 1.485(11) . ?
C23 C24 1.514(11) . ?
C2 H2 0.9800 . ?
C2 C1 1.509(10) . ?
C2 C3 1.503(12) . ?
C2 C4 1.483(11) 2_766 ?
C55 H55 0.9300 . ?
C55 C54 1.348(10) . ?
C37 H37 0.9300 . ?
C54 H54 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.541(10) . ?
C20 H20 0.9800 . ?
C20 C25 1.493(11) . ?
C20 C21 1.481(11) . ?
C32 C33 1.421(10) . ?
C52 H52 0.9300 . ?
C52 C51 1.365(10) . ?
C46 C41 1.453(10) . ?
C46 C45 1.415(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.402(11) . ?
C38 H38 0.9300 . ?
C41 C42 1.411(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C51 H51 0.9300 . ?
C16 C15 1.384(11) . ?
C16 C14 1.456(11) 2_557 ?
C16 C17 1.431(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.372(11) . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.380(12) . ?
C34 C33 1.347(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.545(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.524(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(11) . ?
C15 C14 1.384(11) . ?
C45 H45 0.9300 . ?
C45 C44 1.314(12) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.357(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C14 C13 1.429(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(13) . ?
C27 H27 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.337(13) . ?
C10 H10 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.415(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C44 H44 0.9300 . ?
C18 H18 0.9300 . ?
C18 C12 1.404(15) 2_557 ?
C12 H12 0.9300 . ?

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
O6 Zn2 N8 112.0(2) . 1_556 ?
O6 Zn2 N1 101.0(2) . . ?
O7 Zn2 O6 107.0(2) . . ?
O7 Zn2 N8 110.3(2) . 1_556 ?
O7 Zn2 N1 106.5(3) . . ?
N8 Zn2 N1 119.1(2) 1_556 . ?
O2 Zn1 N5 113.9(2) . . ?
O2 Zn1 O3 100.5(2) . . ?
O2 Zn1 N3 113.5(3) . . ?
N5 Zn1 N3 99.5(3) . . ?
O3 Zn1 N5 114.6(3) . . ?
O3 Zn1 N3 115.5(2) . . ?
C19 O6 Zn2 112.0(5) . . ?
C1 O2 Zn1 119.2(5) . . ?
C5 O7 Zn2 113.6(5) . . ?
C56 N8 Zn2 129.7(5) . 1_554 ?
C56 N8 C55 104.0(6) . . ?
C55 N8 Zn2 126.2(5) . 1_554 ?
C37 N5 Zn1 125.4(5) . . ?
C37 N5 C38 104.3(6) . . ?
C38 N5 Zn1 126.0(5) . . ?
C56 N7 C47 126.1(6) . . ?
C56 N7 C54 107.8(6) . . ?
C54 N7 C47 126.0(6) . . ?
C26 O3 Zn1 116.2(5) . . ?
C39 N6 C40 125.1(6) . . ?
C37 N6 C39 107.4(6) . . ?
C37 N6 C40 127.1(6) . . ?
C11 N1 Zn2 124.8(6) . . ?
C11 N1 C9 104.9(7) . . ?
C9 N1 Zn2 129.6(5) . . ?
C29 N3 Zn1 124.4(5) . . ?
C29 N3 C27 105.3(7) . . ?
C27 N3 Zn1 128.4(6) . . ?
C47 C48 C53 119.1(7) . . ?
C47 C48 C49 122.3(7) . . ?
C49 C48 C53 118.7(7) . . ?
C29 N4 C30 124.6(6) . . ?
C29 N4 C28 106.6(7) . . ?
C28 N4 C30 128.8(7) . . ?
C8 C6 H6 106.4 2_467 . ?
C8 C6 C5 115.1(6) 2_467 . ?
C8 C6 C7 110.3(6) 2_467 . ?
C5 C6 H6 106.4 . . ?
C7 C6 H6 106.4 . . ?
C7 C6 C5 111.7(7) . . ?
C40 C53 C48 117.2(7) . . ?
C40 C53 C52 123.4(7) . . ?
C52 C53 C48 119.4(7) . . ?
C48 C47 N7 118.7(7) . . ?
C48 C47 C46 124.9(7) . . ?
C46 C47 N7 116.3(7) . . ?
N6 C39 H39 127.3 . . ?
C38 C39 N6 105.4(6) . . ?
C38 C39 H39 127.3 . . ?
N8 C56 N7 112.3(6) . . ?
N8 C56 H56 123.8 . . ?
N7 C56 H56 123.8 . . ?
N3 C29 N4 111.7(7) . . ?
N3 C29 H29 124.2 . . ?
N4 C29 H29 124.2 . . ?
C30 C31 C32 116.8(7) . . ?
C36 C31 C30 122.9(7) . . ?
C36 C31 C32 120.3(7) . . ?
C11 N2 C15 124.3(8) . . ?
C11 N2 C10 108.4(7) . . ?
C10 N2 C15 127.2(7) . . ?
O4 C26 O3 123.5(7) . . ?
O4 C26 C23 119.1(7) . . ?
O3 C26 C23 117.4(7) . . ?
C53 C40 N6 118.0(7) . . ?
C53 C40 C41 124.1(7) . . ?
C41 C40 N6 117.8(7) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(7) . . ?
C50 C49 H49 120.5 . . ?
O6 C19 C20 114.5(7) . . ?
O5 C19 O6 122.9(7) . . ?
O5 C19 C20 122.5(8) . . ?
C31 C30 N4 116.7(7) . . ?
C32 C30 N4 119.8(6) 2_756 . ?
C32 C30 C31 123.5(7) 2_756 . ?
C26 C23 H23 105.9 . . ?
C26 C23 C24 114.3(7) . . ?
C22 C23 C26 111.7(7) . . ?
C22 C23 H23 105.9 . . ?
C22 C23 C24 112.4(8) . . ?
C24 C23 H23 105.9 . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C1 112.7(7) . . ?
C4 C2 H2 108.5 2_766 . ?
C4 C2 C1 109.7(8) 2_766 . ?
C4 C2 C3 108.8(7) 2_766 . ?
N8 C55 H55 124.8 . . ?
C54 C55 N8 110.3(7) . . ?
C54 C55 H55 124.8 . . ?
N5 C37 N6 111.5(6) . . ?
N5 C37 H37 124.2 . . ?
N6 C37 H37 124.2 . . ?
N7 C54 H54 127.2 . . ?
C55 C54 N7 105.5(6) . . ?
C55 C54 H54 127.2 . . ?
C6 C8 H8A 109.2 2_467 . ?
C6 C8 H8B 109.2 2_467 . ?
C6 C8 C7 112.1(7) 2_467 . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
O8 C5 O7 122.2(7) . . ?
O8 C5 C6 119.4(7) . . ?
O7 C5 C6 118.4(7) . . ?
C19 C20 H20 108.4 . . ?
C25 C20 C19 111.0(7) . . ?
C25 C20 H20 108.4 . . ?
C21 C20 C19 110.4(7) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C25 110.2(7) . . ?
C30 C32 C31 119.6(6) 2_756 . ?
C30 C32 C33 123.6(7) 2_756 . ?
C33 C32 C31 116.7(7) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 C53 119.7(7) . . ?
C51 C52 H52 120.2 . . ?
O2 C1 C2 116.0(7) . . ?
O1 C1 O2 122.3(7) . . ?
O1 C1 C2 121.7(7) . . ?
C47 C46 C41 116.5(7) . . ?
C45 C46 C47 125.4(7) . . ?
C45 C46 C41 118.1(8) . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.3(8) . . ?
C51 C50 H50 118.3 . . ?
N5 C38 H38 124.4 . . ?
C39 C38 N5 111.3(7) . . ?
C39 C38 H38 124.4 . . ?
C40 C41 C46 118.1(7) . . ?
C42 C41 C40 123.4(8) . . ?
C42 C41 C46 118.5(8) . . ?
C6 C7 C8 112.6(6) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C52 C51 C50 119.8(8) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C15 C16 C14 118.4(8) . 2_557 ?
C15 C16 C17 123.6(8) . . ?
C17 C16 C14 118.1(8) . 2_557 ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 119.0(8) . . ?
C35 C36 H36 120.5 . . ?
N1 C11 H11 124.5 . . ?
N2 C11 N1 111.1(8) . . ?
N2 C11 H11 124.5 . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(8) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 C21 111.7(7) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C20 C25 H25A 108.9 . . ?
C20 C25 H25B 108.9 . . ?
C20 C25 C24 113.2(8) . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
N4 C28 H28 126.3 . . ?
N4 C28 C27 107.3(8) . . ?
C27 C28 H28 126.3 . . ?
C16 C15 N2 117.3(8) . . ?
C14 C15 N2 118.9(8) . . ?
C14 C15 C16 123.8(8) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 C46 120.9(9) . . ?
C44 C45 H45 119.6 . . ?
C36 C35 C34 121.5(9) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.2 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(9) . . ?
C43 C42 H42 119.8 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.0(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C23 C24 C25 109.8(7) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C15 C14 C16 117.8(8) . 2_557 ?
C15 C14 C13 123.9(9) . . ?
C13 C14 C16 118.2(8) . 2_557 ?
N1 C9 H9 124.7 . . ?
C10 C9 N1 110.7(8) . . ?
C10 C9 H9 124.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(10) . . ?
C18 C17 H17 120.1 . . ?
N3 C27 H27 125.5 . . ?
C28 C27 N3 109.0(8) . . ?
C28 C27 H27 125.5 . . ?
C2 C4 C3 112.9(8) 2_766 . ?
C2 C4 H4A 109.0 2_766 . ?
C2 C4 H4B 109.0 2_766 . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.5(9) . . ?
C12 C13 H13 119.2 . . ?
N2 C10 H10 127.5 . . ?
C9 C10 N2 104.9(8) . . ?
C9 C10 H10 127.5 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(10) . . ?
C44 C43 H43 120.0 . . ?
C20 C21 C22 112.8(8) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C45 C44 C43 122.1(10) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C12 122.0(11) . 2_557 ?
C12 C18 H18 119.0 2_557 . ?
C13 C12 C18 120.4(11) . 2_557 ?
C13 C12 H12 119.8 . . ?
C18 C12 H12 119.8 2_557 . ?

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
Zn2 O6 C19 O5 -7.5(10) . . . . ?
Zn2 O6 C19 C20 169.0(5) . . . . ?
Zn2 O7 C5 O8 1.1(9) . . . . ?
Zn2 O7 C5 C6 -179.8(5) . . . . ?
Zn2 N8 C56 N7 176.1(5) 1_554 . . . ?
Zn2 N8 C55 C54 -176.2(5) 1_554 . . . ?
Zn2 N1 C11 N2 -170.6(5) . . . . ?
Zn2 N1 C9 C10 171.3(7) . . . . ?
Zn1 O2 C1 O1 -7.2(12) . . . . ?
Zn1 O2 C1 C2 170.5(6) . . . . ?
Zn1 N5 C37 N6 -157.8(5) . . . . ?
Zn1 N5 C38 C39 157.3(6) . . . . ?
Zn1 O3 C26 O4 -4.1(12) . . . . ?
Zn1 O3 C26 C23 178.0(5) . . . . ?
Zn1 N3 C29 N4 -166.3(5) . . . . ?
Zn1 N3 C27 C28 166.6(6) . . . . ?
O6 C19 C20 C25 167.5(7) . . . . ?
O6 C19 C20 C21 -70.1(10) . . . . ?
O5 C19 C20 C25 -16.0(11) . . . . ?
O5 C19 C20 C21 106.4(10) . . . . ?
N8 C55 C54 N7 -0.1(9) . . . . ?
N7 C47 C46 C41 -179.1(6) . . . . ?
N7 C47 C46 C45 -0.4(11) . . . . ?
O4 C26 C23 C22 -60.2(11) . . . . ?
O4 C26 C23 C24 170.8(9) . . . . ?
O3 C26 C23 C22 117.7(9) . . . . ?
O3 C26 C23 C24 -11.2(12) . . . . ?
N6 C39 C38 N5 0.5(10) . . . . ?
N6 C40 C41 C46 -174.3(7) . . . . ?
N6 C40 C41 C42 4.2(12) . . . . ?
N1 C9 C10 N2 -1.5(12) . . . . ?
C48 C53 C40 N6 173.3(6) . . . . ?
C48 C53 C40 C41 -4.6(11) . . . . ?
C48 C53 C52 C51 -1.4(11) . . . . ?
C48 C47 C46 C41 -2.1(11) . . . . ?
C48 C47 C46 C45 176.6(8) . . . . ?
C48 C49 C50 C51 -3.1(12) . . . . ?
N4 C28 C27 N3 -2.2(11) . . . . ?
C6 C8 C7 C6 -55.0(9) 2_467 . . . ?
C53 C48 C47 N7 178.0(6) . . . . ?
C53 C48 C47 C46 1.2(11) . . . . ?
C53 C48 C49 C50 -0.2(10) . . . . ?
C53 C40 C41 C46 3.6(12) . . . . ?
C53 C40 C41 C42 -177.9(8) . . . . ?
C53 C52 C51 C50 -1.8(12) . . . . ?
C47 N7 C56 N8 -176.3(7) . . . . ?
C47 N7 C54 C55 176.3(7) . . . . ?
C47 C48 C53 C40 2.1(10) . . . . ?
C47 C48 C53 C52 -176.6(7) . . . . ?
C47 C48 C49 C50 178.7(7) . . . . ?
C47 C46 C41 C40 -0.2(11) . . . . ?
C47 C46 C41 C42 -178.8(8) . . . . ?
C47 C46 C45 C44 -179.7(9) . . . . ?
C39 N6 C40 C53 -68.8(10) . . . . ?
C39 N6 C40 C41 109.2(9) . . . . ?
C39 N6 C37 N5 0.4(10) . . . . ?
C56 N8 C55 C54 -0.1(9) . . . . ?
C56 N7 C47 C48 75.9(10) . . . . ?
C56 N7 C47 C46 -107.0(8) . . . . ?
C56 N7 C54 C55 0.2(9) . . . . ?
C29 N3 C27 C28 1.8(10) . . . . ?
C29 N4 C30 C31 -76.6(10) . . . . ?
C29 N4 C30 C32 103.2(9) . . . 2_756 ?
C29 N4 C28 C27 1.7(10) . . . . ?
C31 C32 C33 C34 -2.5(13) . . . . ?
C31 C36 C35 C34 -3.9(14) . . . . ?
N2 C15 C14 C16 -177.4(8) . . . 2_557 ?
N2 C15 C14 C13 3.0(14) . . . . ?
C26 C23 C22 C21 177.5(8) . . . . ?
C26 C23 C24 C25 -177.6(8) . . . . ?
C40 N6 C39 C38 -174.2(8) . . . . ?
C40 N6 C37 N5 173.9(7) . . . . ?
C40 C53 C52 C51 180.0(7) . . . . ?
C40 C41 C42 C43 -178.9(10) . . . . ?
C49 C48 C53 C40 -178.9(6) . . . . ?
C49 C48 C53 C52 2.4(10) . . . . ?
C49 C48 C47 N7 -0.9(10) . . . . ?
C49 C48 C47 C46 -177.8(7) . . . . ?
C49 C50 C51 C52 4.2(13) . . . . ?
C19 C20 C25 C24 178.6(7) . . . . ?
C19 C20 C21 C22 -176.4(8) . . . . ?
C30 N4 C29 N3 178.6(7) . . . . ?
C30 N4 C28 C27 -177.5(8) . . . . ?
C30 C31 C32 C30 1.8(12) . . . 2_756 ?
C30 C31 C32 C33 -176.1(7) . . . . ?
C30 C31 C36 C35 179.2(8) . . . . ?
C30 C32 C33 C34 179.7(9) 2_756 . . . ?
C23 C22 C21 C20 52.8(13) . . . . ?
C2 C3 C4 C2 -57.6(11) . . . 2_766 ?
C55 N8 C56 N7 0.2(9) . . . . ?
C37 N5 C38 C39 -0.3(10) . . . . ?
C37 N6 C39 C38 -0.5(10) . . . . ?
C37 N6 C40 C53 118.7(8) . . . . ?
C37 N6 C40 C41 -63.3(11) . . . . ?
C54 N7 C47 C48 -99.5(9) . . . . ?
C54 N7 C47 C46 77.6(10) . . . . ?
C54 N7 C56 N8 -0.3(9) . . . . ?
C8 C6 C5 O8 -168.7(7) 2_467 . . . ?
C8 C6 C5 O7 12.1(10) 2_467 . . . ?
C8 C6 C7 C8 54.0(9) 2_467 . . . ?
C5 C6 C7 C8 -75.4(8) . . . . ?
C20 C25 C24 C23 -55.9(11) . . . . ?
C32 C31 C30 N4 178.0(6) . . . . ?
C32 C31 C30 C32 -1.9(12) . . . 2_756 ?
C32 C31 C36 C35 -0.1(12) . . . . ?
C52 C53 C40 N6 -8.0(11) . . . . ?
C52 C53 C40 C41 174.1(7) . . . . ?
C1 C2 C3 C4 177.2(8) . . . . ?
C46 C41 C42 C43 -0.4(15) . . . . ?
C46 C45 C44 C43 -2.4(17) . . . . ?
C38 N5 C37 N6 -0.1(10) . . . . ?
C41 C46 C45 C44 -1.1(14) . . . . ?
C41 C42 C43 C44 -3.0(18) . . . . ?
C7 C6 C5 O8 -41.9(9) . . . . ?
C7 C6 C5 O7 138.9(6) . . . . ?
C16 C15 C14 C16 0.6(15) . . . 2_557 ?
C16 C15 C14 C13 -179.0(9) . . . . ?
C16 C14 C13 C12 0.4(17) 2_557 . . . ?
C16 C17 C18 C12 -1(2) . . . 2_557 ?
C36 C31 C30 N4 -1.3(11) . . . . ?
C36 C31 C30 C32 178.8(8) . . . 2_756 ?
C36 C31 C32 C30 -178.9(7) . . . 2_756 ?
C36 C31 C32 C33 3.2(11) . . . . ?
C11 N1 C9 C10 0.5(10) . . . . ?
C11 N2 C15 C16 -84.4(11) . . . . ?
C11 N2 C15 C14 93.7(11) . . . . ?
C11 N2 C10 C9 1.9(11) . . . . ?
C22 C23 C24 C25 53.8(11) . . . . ?
C25 C20 C21 C22 -53.5(11) . . . . ?
C28 N4 C29 N3 -0.6(9) . . . . ?
C28 N4 C30 C31 102.4(10) . . . . ?
C28 N4 C30 C32 -77.7(12) . . . 2_756 ?
C15 N2 C11 N1 -178.0(7) . . . . ?
C15 N2 C10 C9 178.0(8) . . . . ?
C15 C16 C17 C18 179.9(11) . . . . ?
C15 C14 C13 C12 180.0(11) . . . . ?
C45 C46 C41 C40 -179.0(7) . . . . ?
C45 C46 C41 C42 2.4(12) . . . . ?
C35 C34 C33 C32 -1.4(15) . . . . ?
C33 C34 C35 C36 4.8(15) . . . . ?
C42 C43 C44 C45 4.5(19) . . . . ?
C3 C2 C1 O2 135.4(8) . . . . ?
C3 C2 C1 O1 -46.9(12) . . . . ?
C24 C23 C22 C21 -52.5(12) . . . . ?
C14 C16 C15 N2 177.4(8) 2_557 . . . ?
C14 C16 C15 C14 -0.6(15) 2_557 . . . ?
C14 C16 C17 C18 0.3(16) 2_557 . . . ?
C14 C13 C12 C18 1(2) . . . 2_557 ?
C9 N1 C11 N2 0.7(9) . . . . ?
C17 C16 C15 N2 -2.2(14) . . . . ?
C17 C16 C15 C14 179.8(10) . . . . ?
C27 N3 C29 N4 -0.7(9) . . . . ?
C4 C2 C1 O2 -103.2(9) 2_766 . . . ?
C4 C2 C1 O1 74.5(11) 2_766 . . . ?
C4 C2 C3 C4 55.2(12) 2_766 . . . ?
C10 N2 C11 N1 -1.7(10) . . . . ?
C10 N2 C15 C16 100.0(11) . . . . ?
C10 N2 C15 C14 -81.9(12) . . . . ?
C21 C20 C25 C24 56.1(10) . . . . ?

_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 0.500 0.000 -0.379 794.4 184.7 ?

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