#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:13:57 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/93/7709307.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709307
loop_
_publ_author_name
'Paul, Sukanya'
'Maity, Suvendu'
'Halder, Satyajit'
'Dutta, Basudeb'
'Jana, Srikanta'
'Jana, Kuladip'
'Sinha, Chittaranjan'
_publ_section_title
;
 Idiosyncatic recognition of Zn²⁺ and CN⁻ using
 pyrazolyl-hydroxy-coumarin scaffold and live cell imaging: depiction of
 luminescent Zn(II)-metallocryptand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3198
_journal_page_last               3212
_journal_paper_doi               10.1039/d1dt03654h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '2(C122.889 H84.334 N18 O19.889 S0.787 Zn6)'
_chemical_formula_sum            'C245.78 H168.66 N36 O39.78 S1.57 Zn12'
_chemical_formula_weight         5097.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.163(2)
_cell_angle_beta                 100.276(2)
_cell_angle_gamma                106.205(2)
_cell_formula_units_Z            1
_cell_length_a                   17.5384(14)
_cell_length_b                   17.6613(12)
_cell_length_c                   24.5865(16)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.4
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.36
_cell_volume                     7072.1(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution
'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69849
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8134.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       prism
_exptl_crystal_F_000             2599
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         26162
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15187
_reflns_number_total             26162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03654h2.cif
_cod_data_source_block           zn6abc_a
_cod_depositor_comments
'Adding full bibliography for 7709306--7709307.cif.'
_cod_database_code               7709307
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C050) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C0) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C121) \\sim Ueq, Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 O20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C050, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O20)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C04K)=1-FVAR(1)
 Sof(S1)=Sof(C050)=Sof(H05A)=Sof(H05B)=Sof(H05C)=Sof(H04A)=Sof(H04B)=Sof(H04C)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C61(H61), C101(H101), C33(H33), C11(H11), C50(H50), C90(H90),
 C40(H40), C13(H13), C113(H113), C48(H48), C79(H79), C88(H88), C64(H64),
 C44(H44), C23(H23), C65(H65), C83(H83), C53(H53), C94(H94), C36(H36), C24(H24),
  C93(H93), C84(H84), C27(H27), C42(H42), C45(H45), C69(H69), C39(H39),
 C54(H54), C16(H16), C47(H47), C2(H2), C20(H20), C58(H58), C87(H87), C116(H116),
  C38(H38), C85(H85), C3(H3), C46(H46), C109(H109), C105(H105), C98(H98),
 C86(H86), C8(H8), C19(H19), C37(H37), C117(H117), C104(H104), C17(H17),
 C18(H18), C74(H74), C118(H118), C78(H78), C120(H120), C119(H119), C75(H75),
 C77(H77), C76(H76)
5.b Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C100(H10A,H10B,
 H10C), C111(H11A,H11B,H11C), C10(H10D,H10E,H10F), C050(H05A,H05B,H05C), C0(H0A,
 H0B,H0C), C04K(H04A,H04B,H04C), C121(H12A,H12B,H12C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.20501(4) 0.62591(3) 0.37850(2) 0.03199(16) Uani 1 1 d . . . . .
Zn2 Zn 0.21491(4) 0.83799(3) 0.31661(2) 0.03160(16) Uani 1 1 d . . . . .
Zn6 Zn 0.37801(4) 0.57140(3) 0.35914(2) 0.03164(16) Uani 1 1 d . . . . .
Zn3 Zn 0.18158(4) 0.77359(4) 0.17732(2) 0.03570(16) Uani 1 1 d . . . . .
Zn5 Zn 0.35061(4) 0.50577(3) 0.18566(3) 0.03483(16) Uani 1 1 d . . . . .
Zn4 Zn 0.37714(4) 0.68563(3) 0.14308(2) 0.03416(16) Uani 1 1 d . . . . .
S1 S 0.3880(8) 0.4909(10) 0.0615(6) 0.030(5) Uani 0.111(7) 1 d . U P A 1
O7 O 0.4069(2) 0.5036(2) 0.41019(14) 0.0353(9) Uani 1 1 d . . . . .
O1 O 0.1885(2) 0.6220(2) 0.45386(15) 0.0410(9) Uani 1 1 d . . . . .
O12 O 0.3933(2) 0.6933(2) 0.06750(15) 0.0452(10) Uani 1 1 d . . . . .
O6 O 0.1617(2) 0.9020(2) 0.36028(14) 0.0416(9) Uani 1 1 d . . . . .
O8 O 0.6065(2) 0.4272(2) 0.32838(14) 0.0363(9) Uani 1 1 d . . . . .
N17 N 0.3874(2) 0.6827(2) 0.39283(16) 0.0278(9) Uani 1 1 d . . . . .
O18 O 0.4003(2) 0.4228(2) 0.16523(14) 0.0412(9) Uani 1 1 d . . . . .
O4 O 0.2426(2) 0.8741(2) 0.54985(14) 0.0381(9) Uani 1 1 d . . . . .
N18 N 0.3149(2) 0.7008(2) 0.38452(16) 0.0273(9) Uani 1 1 d . . . . .
O14 O 0.1979(2) 0.7302(2) -0.04580(14) 0.0436(10) Uani 1 1 d . . . . .
N1 N 0.1401(2) 0.7276(2) 0.27725(16) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.1074(3) 0.7124(2) 0.22017(16) 0.0345(10) Uani 1 1 d . . . . .
N8 N 0.4278(3) 0.6103(2) 0.23270(16) 0.0318(10) Uani 1 1 d . . . . .
N6 N 0.1888(3) 0.6949(2) 0.10984(16) 0.0326(10) Uani 1 1 d . . . . .
N9 N 0.4654(2) 0.5659(2) 0.31784(16) 0.0296(10) Uani 1 1 d . . . . .
O2 O -0.0061(2) 0.7636(2) 0.45659(17) 0.0482(10) Uani 1 1 d . . . . .
O16 O 0.3790(3) 0.2723(2) 0.31180(16) 0.0512(11) Uani 1 1 d . . . . .
N5 N 0.3711(2) 0.8027(2) 0.15408(16) 0.0316(10) Uani 1 1 d . . . . .
O11 O 0.3886(3) 0.9553(2) 0.04878(15) 0.0491(11) Uani 1 1 d . . . . .
N12 N 0.1957(3) 0.5247(2) 0.32975(17) 0.0306(10) Uani 1 1 d . . . . .
O13 O 0.1574(2) 0.8451(2) 0.12744(15) 0.0483(10) Uani 1 1 d . . . . .
N13 N 0.1135(2) 0.6719(2) 0.35753(16) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.2952(3) 0.8190(2) 0.22516(16) 0.0313(10) Uani 1 1 d . . . . .
N10 N 0.3038(3) 0.4379(2) 0.24462(17) 0.0338(10) Uani 1 1 d . . . . .
N4 N 0.3091(3) 0.8646(2) 0.27779(16) 0.0330(10) Uani 1 1 d . . . . .
N11 N 0.2660(3) 0.5201(2) 0.31260(17) 0.0318(10) Uani 1 1 d . . . . .
N14 N 0.2669(3) 0.6103(2) 0.14124(16) 0.0333(10) Uani 1 1 d . . . . .
N15 N 0.2530(3) 0.5304(2) 0.14455(16) 0.0328(10) Uani 1 1 d . . . . .
O5 O 0.2802(3) 0.8535(3) 0.63619(16) 0.0582(12) Uani 1 1 d . . . . .
N7 N 0.4561(3) 0.6761(2) 0.20842(17) 0.0319(10) Uani 1 1 d . . . . .
N16 N 0.2731(3) 0.8190(2) 0.39493(17) 0.0314(10) Uani 1 1 d . . . . .
O20 O 0.4088(2) 0.5567(2) 0.11297(16) 0.0352(12) Uani 0.889(7) 1 d . U P . .
O9 O 0.6895(2) 0.3889(2) 0.28252(17) 0.0523(11) Uani 1 1 d . . . . .
O15 O 0.2161(3) 0.6722(3) -0.12480(16) 0.0610(12) Uani 1 1 d . . . . .
C12 C 0.0889(3) 0.6751(3) 0.2992(2) 0.0291(12) Uani 1 1 d . . . . .
C31 C 0.2623(3) 0.8445(3) 0.4441(2) 0.0282(12) Uani 1 1 d . . . . .
H31 H 0.294199 0.833048 0.475696 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4498(3) 0.7524(3) 0.40972(19) 0.0300(12) Uani 1 1 d . . . . .
C21 C 0.2069(3) 0.8882(3) 0.4556(2) 0.0280(12) Uani 1 1 d . . . . .
C32 C 0.3355(3) 0.7814(3) 0.39748(19) 0.0283(12) Uani 1 1 d . . . . .
C80 C 0.4829(3) 0.6209(3) 0.2812(2) 0.0290(12) Uani 1 1 d . . . . .
C61 C 0.5146(3) 0.5246(3) 0.32893(19) 0.0292(12) Uani 1 1 d . . . . .
H61 H 0.557223 0.530323 0.309276 0.035 Uiso 1 1 calc R U . . .
C101 C 0.1853(3) 0.7099(3) 0.0591(2) 0.0314(12) Uani 1 1 d . . . . .
H101 H 0.187579 0.668880 0.031036 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4174(3) 0.8159(3) 0.4123(2) 0.0286(12) Uani 1 1 d . . . . .
H33 H 0.446498 0.871585 0.422246 0.034 Uiso 1 1 calc R U . . .
C92 C 0.3977(3) 0.7512(3) 0.0399(2) 0.0367(13) Uani 1 1 d . . . . .
C62 C 0.5105(3) 0.4706(3) 0.36867(19) 0.0289(12) Uani 1 1 d . . . . .
O10 O 0.3846(4) 1.0783(3) 0.0436(2) 0.0854(17) Uani 1 1 d . . . . .
C11 C 0.0723(3) 0.6932(3) 0.3920(2) 0.0289(12) Uani 1 1 d . . . . .
H11 H 0.028202 0.711321 0.376876 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1332(3) 0.4634(3) 0.2979(2) 0.0333(13) Uani 1 1 d . . . . .
C50 C 0.3266(3) 0.3779(3) 0.2594(2) 0.0353(13) Uani 1 1 d . . . . .
H50 H 0.302100 0.352832 0.286729 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5361(3) 0.7568(3) 0.42363(19) 0.0291(12) Uani 1 1 d . . . . .
C22 C 0.1607(3) 0.9159(3) 0.4126(2) 0.0346(13) Uani 1 1 d . . . . .
C114 C 0.1736(3) 0.4918(3) 0.1230(2) 0.0314(12) Uani 1 1 d . . . . .
C67 C 0.5621(3) 0.4220(3) 0.3694(2) 0.0330(12) Uani 1 1 d . . . . .
C51 C 0.3838(3) 0.3460(3) 0.2391(2) 0.0325(12) Uani 1 1 d . . . . .
C14 C 0.0376(3) 0.6514(3) 0.2090(2) 0.0331(12) Uani 1 1 d . . . . .
O3 O -0.0933(3) 0.8329(3) 0.4551(2) 0.0804(17) Uani 1 1 d . . . . .
C49 C 0.2434(3) 0.4568(3) 0.2715(2) 0.0313(12) Uani 1 1 d . . . . .
C89 C 0.3653(3) 0.8408(3) 0.2073(2) 0.0317(12) Uani 1 1 d . . . . .
C90 C 0.3807(3) 0.8483(3) 0.1167(2) 0.0320(12) Uani 1 1 d . . . . .
H90 H 0.380228 0.901689 0.127405 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1985(3) 0.9051(3) 0.5115(2) 0.0314(12) Uani 1 1 d . . . . .
C107 C 0.1863(3) 0.7930(3) -0.0138(2) 0.0357(13) Uani 1 1 d . . . . .
C91 C 0.3920(3) 0.8275(3) 0.0615(2) 0.0328(12) Uani 1 1 d . . . . .
C40 C 0.5612(3) 0.6922(3) 0.4366(2) 0.0365(13) Uani 1 1 d . . . . .
H40 H 0.521883 0.642739 0.436640 0.044 Uiso 1 1 calc R U . . .
C52 C 0.4165(3) 0.3682(3) 0.1915(2) 0.0372(13) Uani 1 1 d . . . . .
C13 C 0.0240(3) 0.6257(3) 0.2590(2) 0.0312(12) Uani 1 1 d . . . . .
H13 H -0.020162 0.583546 0.263921 0.037 Uiso 1 1 calc R U . . .
C112 C 0.1941(3) 0.6178(3) 0.11750(19) 0.0308(12) Uani 1 1 d . . . . .
C113 C 0.1334(3) 0.5457(3) 0.10542(19) 0.0326(12) Uani 1 1 d . . . . .
H113 H 0.077270 0.534835 0.088978 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1615(3) 0.4189(3) 0.2604(2) 0.0380(13) Uani 1 1 d . . . . .
H48 H 0.130842 0.372278 0.233161 0.046 Uiso 1 1 calc R U . . .
O17 O 0.3690(3) 0.2081(3) 0.3828(2) 0.0870(15) Uani 1 1 d . U . . .
C25 C 0.1492(3) 0.9479(3) 0.5273(2) 0.0366(13) Uani 1 1 d . . . . .
C63 C 0.4589(3) 0.4649(3) 0.4078(2) 0.0318(12) Uani 1 1 d . . . . .
C56 C 0.4100(3) 0.2877(3) 0.2654(2) 0.0374(13) Uani 1 1 d . . . . .
C43 C 0.0491(3) 0.4516(3) 0.3054(2) 0.0372(13) Uani 1 1 d . . . . .
C6 C 0.0874(3) 0.6919(3) 0.4513(2) 0.0349(13) Uani 1 1 d . . . . .
C79 C 0.5464(3) 0.6908(3) 0.2888(2) 0.0342(13) Uani 1 1 d . . . . .
H79 H 0.593131 0.711485 0.318880 0.041 Uiso 1 1 calc R U . . .
C81 C 0.3863(3) 0.9131(3) 0.2915(2) 0.0329(13) Uani 1 1 d . . . . .
C72 C 0.5261(3) 0.7240(3) 0.2421(2) 0.0368(13) Uani 1 1 d . . . . .
C66 C 0.5685(3) 0.3712(3) 0.4073(2) 0.0355(13) Uani 1 1 d . . . . .
C1 C 0.1441(4) 0.6553(3) 0.4790(2) 0.0380(14) Uani 1 1 d . . . . .
C102 C 0.1783(3) 0.7831(3) 0.0416(2) 0.0355(13) Uani 1 1 d . . . . .
C88 C 0.4246(3) 0.8990(3) 0.2471(2) 0.0352(13) Uani 1 1 d . . . . .
H88 H 0.479289 0.924234 0.245168 0.042 Uiso 1 1 calc R U . . .
C82 C 0.4210(4) 0.9698(3) 0.3449(2) 0.0353(13) Uani 1 1 d . . . . .
C64 C 0.4674(3) 0.4129(3) 0.4470(2) 0.0391(14) Uani 1 1 d . . . . .
H64 H 0.435176 0.409147 0.474369 0.047 Uiso 1 1 calc R U . . .
C55 C 0.4621(3) 0.2495(3) 0.2477(2) 0.0379(13) Uani 1 1 d . . . . .
C44 C 0.0336(3) 0.4783(3) 0.3566(2) 0.0408(14) Uani 1 1 d . . . . .
H44 H 0.077457 0.503313 0.388169 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1128(4) 0.9626(3) 0.4308(2) 0.0456(15) Uani 1 1 d . . . . .
H23 H 0.083184 0.983865 0.403721 0.055 Uiso 1 1 calc R U . . .
C96 C 0.3950(3) 0.8835(3) 0.0258(2) 0.0383(14) Uani 1 1 d . . . . .
C15 C -0.0108(3) 0.6191(4) 0.1504(2) 0.0419(14) Uani 1 1 d . . . . .
C68 C 0.6570(3) 0.3803(3) 0.3220(2) 0.0417(14) Uani 1 1 d . . . . .
C106 C 0.1821(4) 0.8614(4) -0.0351(2) 0.0460(15) Uani 1 1 d . . . . .
C28 C 0.1430(4) 0.9586(3) 0.5858(2) 0.0457(15) Uani 1 1 d . . . . .
C65 C 0.5189(4) 0.3693(3) 0.4469(2) 0.0455(15) Uani 1 1 d . . . . .
H65 H 0.522173 0.336148 0.474256 0.055 Uiso 1 1 calc R U . . .
C83 C 0.5038(4) 0.9942(3) 0.3674(2) 0.0429(15) Uani 1 1 d . . . . .
H83 H 0.538464 0.975804 0.347114 0.051 Uiso 1 1 calc R U . . .
C115 C 0.1369(4) 0.4042(3) 0.1166(2) 0.0394(14) Uani 1 1 d . . . . .
C70 C 0.6227(3) 0.3237(3) 0.4029(2) 0.0396(14) Uani 1 1 d . . . . .
C53 C 0.4693(4) 0.3276(3) 0.1734(2) 0.0474(15) Uani 1 1 d . . . . .
H53 H 0.490192 0.340175 0.141435 0.057 Uiso 1 1 calc R U . . .
C94 C 0.4119(4) 0.7947(3) -0.0487(2) 0.0471(15) Uani 1 1 d . . . . .
H94 H 0.420086 0.783885 -0.085663 0.057 Uiso 1 1 calc R U . . .
C103 C 0.1648(4) 0.8453(3) 0.0758(2) 0.0459(15) Uani 1 1 d . . . . .
C36 C 0.5957(3) 0.8289(3) 0.4245(2) 0.0393(14) Uani 1 1 d . . . . .
H36 H 0.579799 0.873920 0.415777 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1074(4) 0.9779(3) 0.4847(2) 0.0463(15) Uani 1 1 d . . . . .
H24 H 0.074680 1.009904 0.494471 0.056 Uiso 1 1 calc R U . . .
C93 C 0.4080(4) 0.7373(3) -0.0165(2) 0.0475(15) Uani 1 1 d . . . . .
H93 H 0.412122 0.686895 -0.031770 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3711(4) 0.9991(3) 0.3745(2) 0.0446(15) Uani 1 1 d . . . . .
H84 H 0.314251 0.984412 0.359103 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1865(4) 0.9264(3) 0.6219(2) 0.0494(16) Uani 1 1 d . . . . .
H27 H 0.181943 0.933424 0.660005 0.059 Uiso 1 1 calc R U . . .
C95 C 0.4042(4) 0.8696(3) -0.0288(2) 0.0452(15) Uani 1 1 d . . . . .
C71 C 0.6313(4) 0.2687(3) 0.4443(2) 0.0506(16) Uani 1 1 d . . . . .
H71A H 0.658220 0.300770 0.481820 0.076 Uiso 1 1 calc R U . . .
H71B H 0.663933 0.235334 0.432753 0.076 Uiso 1 1 calc R U . . .
H71C H 0.577155 0.234162 0.445217 0.076 Uiso 1 1 calc R U . . .
C59 C 0.4843(4) 0.1915(3) 0.2782(2) 0.0431(15) Uani 1 1 d . . . . .
C42 C -0.0169(4) 0.4121(3) 0.2602(3) 0.0489(16) Uani 1 1 d . . . . .
H42 H -0.007123 0.392238 0.225225 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2380(4) 0.8830(3) 0.6068(2) 0.0450(15) Uani 1 1 d . . . . .
C45 C -0.0464(4) 0.4683(4) 0.3617(3) 0.0526(17) Uani 1 1 d . . . . .
H45 H -0.057153 0.487177 0.396504 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6635(4) 0.3283(3) 0.3617(2) 0.0466(15) Uani 1 1 d . . . . .
H69 H 0.698143 0.295858 0.358683 0.056 Uiso 1 1 calc R U . . .
C39 C 0.6444(4) 0.6993(4) 0.4496(2) 0.0494(16) Uani 1 1 d . . . . .
H39 H 0.661349 0.654791 0.458472 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4913(4) 0.2711(3) 0.2002(2) 0.0483(15) Uani 1 1 d . . . . .
H54 H 0.527150 0.245843 0.186454 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0607(4) 0.5388(4) 0.1372(2) 0.0494(16) Uani 1 1 d . . . . .
H16 H -0.064790 0.507164 0.165723 0.059 Uiso 1 1 calc R U . . .
C47 C -0.0952(4) 0.4018(4) 0.2656(3) 0.0557(17) Uani 1 1 d . . . . .
H47 H -0.139345 0.374374 0.234623 0.067 Uiso 1 1 calc R U . . .
C108 C 0.2058(4) 0.7305(4) -0.1015(2) 0.0511(16) Uani 1 1 d . . . . .
C5 C 0.0443(4) 0.7273(3) 0.4842(2) 0.0432(14) Uani 1 1 d . . . . .
C2 C 0.1506(4) 0.6555(3) 0.5378(2) 0.0523(17) Uani 1 1 d . . . . .
H2 H 0.186309 0.630697 0.556800 0.063 Uiso 1 1 calc R U . . .
C20 C -0.0070(4) 0.6657(4) 0.1086(2) 0.0470(15) Uani 1 1 d . . . . .
H20 H 0.024440 0.720753 0.117570 0.056 Uiso 1 1 calc R U . . .
C73 C 0.5726(4) 0.8017(4) 0.2289(3) 0.0477(16) Uani 1 1 d . . . . .
C58 C 0.4532(4) 0.1772(3) 0.3237(3) 0.0546(17) Uani 1 1 d . . . . .
H58 H 0.467561 0.138796 0.343852 0.065 Uiso 1 1 calc R U . . .
C87 C 0.5370(4) 1.0449(3) 0.4188(3) 0.0537(17) Uani 1 1 d . . . . .
H87 H 0.594144 1.061929 0.433839 0.064 Uiso 1 1 calc R U . . .
C116 C 0.0549(4) 0.3722(3) 0.1137(2) 0.0503(16) Uani 1 1 d . . . . .
H116 H 0.022338 0.406910 0.116119 0.060 Uiso 1 1 calc R U . . .
C38 C 0.7012(4) 0.7704(4) 0.4495(3) 0.0586(18) Uani 1 1 d . . . . .
H38 H 0.757467 0.774803 0.457542 0.070 Uiso 1 1 calc R U . . .
C85 C 0.4044(5) 1.0497(3) 0.4266(3) 0.0575(19) Uani 1 1 d . . . . .
H85 H 0.370413 1.069411 0.446803 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0523(4) 0.7289(3) 0.5422(3) 0.0526(17) Uani 1 1 d . . . . .
C57 C 0.4007(5) 0.2162(4) 0.3426(3) 0.065(2) Uani 1 1 d . . . . .
C110 C 0.1912(4) 0.8641(4) -0.0923(3) 0.0606(19) Uani 1 1 d . . . . .
C3 C 0.1067(4) 0.6903(4) 0.5668(3) 0.0593(19) Uani 1 1 d . . . . .
H3 H 0.112796 0.688827 0.605808 0.071 Uiso 1 1 calc R U . . .
C97 C 0.4095(4) 0.9327(4) -0.0612(3) 0.0553(18) Uani 1 1 d . . . . .
C46 C -0.1100(4) 0.4307(4) 0.3155(3) 0.0575(18) Uani 1 1 d . . . . .
H46 H -0.164466 0.424992 0.318579 0.069 Uiso 1 1 calc R U . . .
C30 C 0.0876(4) 1.0031(4) 0.6037(2) 0.0601(19) Uani 1 1 d . . . . .
H30A H 0.108280 1.059388 0.600081 0.090 Uiso 1 1 calc R U . . .
H30B H 0.085601 1.000116 0.643011 0.090 Uiso 1 1 calc R U . . .
H30C H 0.032754 0.978883 0.579810 0.090 Uiso 1 1 calc R U . . .
C109 C 0.2024(4) 0.8006(4) -0.1225(3) 0.0557(17) Uani 1 1 d . . . . .
H109 H 0.208376 0.803114 -0.159996 0.067 Uiso 1 1 calc R U . . .
C9 C -0.0525(5) 0.8013(4) 0.4846(4) 0.075(3) Uani 1 1 d . . . . .
C105 C 0.1677(4) 0.9214(4) 0.0006(3) 0.0612(19) Uani 1 1 d . . . . .
H105 H 0.163850 0.968744 -0.012763 0.073 Uiso 1 1 calc R U . . .
C98 C 0.4029(4) 1.0022(4) -0.0379(3) 0.064(2) Uani 1 1 d . . . . .
H98 H 0.405868 1.043524 -0.059462 0.077 Uiso 1 1 calc R U . . .
C86 C 0.4852(5) 1.0706(4) 0.4482(3) 0.067(2) Uani 1 1 d . . . . .
H86 H 0.507343 1.103650 0.484358 0.080 Uiso 1 1 calc R U . . .
C8 C -0.0436(5) 0.7998(4) 0.5439(3) 0.080(3) Uani 1 1 d . . . . .
H8 H -0.072952 0.826325 0.564261 0.096 Uiso 1 1 calc R U . . .
C19 C -0.0496(4) 0.6310(4) 0.0536(2) 0.0582(18) Uani 1 1 d . . . . .
H19 H -0.046319 0.662381 0.024922 0.070 Uiso 1 1 calc R U . . .
C60 C 0.5406(4) 0.1487(4) 0.2600(3) 0.0620(19) Uani 1 1 d . . . . .
H60A H 0.512832 0.111096 0.224619 0.093 Uiso 1 1 calc R U . . .
H60B H 0.556498 0.119209 0.288983 0.093 Uiso 1 1 calc R U . . .
H60C H 0.589220 0.187909 0.254513 0.093 Uiso 1 1 calc R U . . .
C37 C 0.6773(4) 0.8352(4) 0.4380(3) 0.0553(17) Uani 1 1 d . . . . .
H37 H 0.717147 0.884921 0.439249 0.066 Uiso 1 1 calc R U . . .
C99 C 0.3914(4) 1.0175(4) 0.0183(3) 0.066(2) Uani 1 1 d . . . . .
C117 C 0.1832(4) 0.3531(3) 0.1113(3) 0.0599(18) Uani 1 1 d . . . . .
H117 H 0.239448 0.374338 0.111704 0.072 Uiso 1 1 calc R U . . .
C100 C 0.4259(5) 0.9192(4) -0.1196(2) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.475559 0.903452 -0.117515 0.106 Uiso 1 1 calc R U . . .
H10B H 0.432927 0.968801 -0.134743 0.106 Uiso 1 1 calc R U . . .
H10C H 0.379797 0.876473 -0.144240 0.106 Uiso 1 1 calc R U . . .
C104 C 0.1591(4) 0.9146(4) 0.0532(3) 0.064(2) Uani 1 1 d . . . . .
H104 H 0.148934 0.956776 0.075772 0.077 Uiso 1 1 calc R U . . .
C17 C -0.1045(4) 0.5052(4) 0.0817(3) 0.0609(18) Uani 1 1 d . . . . .
H17 H -0.139206 0.451247 0.072541 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0965(4) 0.5516(5) 0.0405(3) 0.068(2) Uani 1 1 d . . . . .
H18 H -0.123687 0.528425 0.002594 0.081 Uiso 1 1 calc R U . . .
C111 C 0.1858(5) 0.9375(4) -0.1169(3) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.133033 0.945493 -0.115536 0.127 Uiso 1 1 calc R U . . .
H11B H 0.191113 0.929628 -0.156068 0.127 Uiso 1 1 calc R U . . .
H11C H 0.229708 0.984721 -0.095059 0.127 Uiso 1 1 calc R U . . .
C7 C 0.0032(5) 0.7636(4) 0.5713(3) 0.071(2) Uani 1 1 d . . . . .
C74 C 0.5747(4) 0.8089(4) 0.1739(3) 0.069(2) Uani 1 1 d . . . . .
H74 H 0.547224 0.764904 0.143830 0.083 Uiso 1 1 calc R U . . .
C118 C 0.0195(5) 0.2912(4) 0.1075(3) 0.073(2) Uani 1 1 d . . . . .
H118 H -0.036878 0.270176 0.106820 0.088 Uiso 1 1 calc R U . . .
C78 C 0.6144(4) 0.8668(4) 0.2723(3) 0.0627(19) Uani 1 1 d . . . . .
H78 H 0.613659 0.861761 0.310285 0.075 Uiso 1 1 calc R U . . .
C120 C 0.0655(5) 0.2401(4) 0.1024(4) 0.097(3) Uani 1 1 d . . . . .
H120 H 0.040294 0.183757 0.096689 0.117 Uiso 1 1 calc R U . . .
C10 C 0.0086(5) 0.7636(5) 0.6327(3) 0.099(3) Uani 1 1 d . U . . .
H10D H -0.016651 0.709020 0.638266 0.149 Uiso 1 1 calc R U . . .
H10E H -0.019981 0.799260 0.647282 0.149 Uiso 1 1 calc R U . . .
H10F H 0.065918 0.782537 0.652720 0.149 Uiso 1 1 calc R U . . .
C119 C 0.1476(5) 0.2702(4) 0.1054(4) 0.092(3) Uani 1 1 d . . . . .
H119 H 0.179857 0.235168 0.103468 0.110 Uiso 1 1 calc R U . . .
C75 C 0.6186(5) 0.8828(6) 0.1640(4) 0.099(3) Uani 1 1 d . . . . .
H75 H 0.621003 0.889409 0.126503 0.119 Uiso 1 1 calc R U . . .
C77 C 0.6562(5) 0.9374(5) 0.2601(4) 0.097(3) Uani 1 1 d . . . . .
H77 H 0.684317 0.981323 0.290097 0.117 Uiso 1 1 calc R U . . .
C76 C 0.6590(5) 0.9472(5) 0.2080(5) 0.119(4) Uani 1 1 d . . . . .
H76 H 0.688275 0.997502 0.200761 0.143 Uiso 1 1 calc R U . . .
C050 C 0.368(3) 0.412(3) 0.0468(19) 0.032(7) Uani 0.111(7) 1 d . U P A 1
H05A H 0.369761 0.397602 0.007161 0.048 Uiso 0.111(7) 1 calc R U P A 1
H05B H 0.313497 0.386420 0.051990 0.048 Uiso 0.111(7) 1 calc R U P A 1
H05C H 0.407497 0.392167 0.070271 0.048 Uiso 0.111(7) 1 calc R U P A 1
C0 C 0.4216(8) 0.4403(7) 0.0414(5) 0.107(4) Uani 0.889(7) 1 d . U P A 2
H0A H 0.385689 0.404248 0.059918 1.8(14) Uiso 0.889(7) 1 calc R . P A 2
H0B H 0.478435 0.445647 0.057706 2.0(15) Uiso 0.889(7) 1 calc R . P A 2
H0C H 0.408783 0.418179 0.001059 2.0(13) Uiso 0.889(7) 1 calc R . P A 2
S1A S 0.40698(16) 0.5338(2) 0.05096(9) 0.0441(10) Uani 0.675(7) 1 d . . . A 2
C04K C 0.3026(4) 0.5092(5) 0.0157(3) 0.060(2) Uani 0.889(7) 1 d . . P . .
H04A H 0.253652 0.492515 0.030689 0.091 Uiso 0.111(7) 1 calc R U P A 1
H04B H 0.292709 0.478266 -0.022275 0.091 Uiso 0.111(7) 1 calc R U P A 1
H04C H 0.315999 0.566459 0.014136 0.091 Uiso 0.111(7) 1 calc R U P A 1
O19 O 0.1558(2) 0.8848(2) 0.24470(15) 0.0471(10) Uani 1 1 d . U . . .
C121 C 0.0766(3) 0.9069(3) 0.2430(2) 0.0370(13) Uani 1 1 d . U . . .
H12A H 0.052404 0.908433 0.204214 0.056 Uiso 1 1 calc R U . . .
H12B H 0.088764 0.959662 0.266603 0.056 Uiso 1 1 calc R U . . .
H12C H 0.038184 0.866583 0.257232 0.056 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N18 107.72(16) . . ?
O1 Zn1 N12 118.25(16) . . ?
O1 Zn1 N13 92.96(16) . . ?
N18 Zn1 N13 114.52(15) . . ?
N12 Zn1 N18 107.70(17) . . ?
N12 Zn1 N13 115.22(16) . . ?
O6 Zn2 N1 113.83(16) . . ?
O6 Zn2 N4 134.84(15) . . ?
O6 Zn2 N16 86.91(15) . . ?
O6 Zn2 O19 82.42(14) . . ?
N1 Zn2 N16 104.28(15) . . ?
N1 Zn2 O19 86.57(14) . . ?
N4 Zn2 N1 107.03(16) . . ?
N4 Zn2 N16 101.21(16) . . ?
N4 Zn2 O19 81.62(15) . . ?
N16 Zn2 O19 167.20(14) . . ?
O7 Zn6 N17 117.06(15) . . ?
O7 Zn6 N9 93.58(15) . . ?
O7 Zn6 N11 110.73(15) . . ?
N17 Zn6 N9 113.04(16) . . ?
N11 Zn6 N17 108.30(16) . . ?
N11 Zn6 N9 113.73(17) . . ?
N2 Zn3 N6 108.78(16) . . ?
N2 Zn3 N3 110.16(16) . . ?
O13 Zn3 N2 126.67(17) . . ?
O13 Zn3 N6 90.47(15) . . ?
O13 Zn3 N3 111.32(16) . . ?
N3 Zn3 N6 105.81(17) . . ?
O18 Zn5 N8 115.94(16) . . ?
O18 Zn5 N10 87.83(15) . . ?
O18 Zn5 N15 130.84(16) . . ?
O18 Zn5 O20 80.48(13) . . ?
N8 Zn5 N10 105.00(15) . . ?
N8 Zn5 O20 82.63(14) . . ?
N10 Zn5 O20 168.04(14) . . ?
N15 Zn5 N8 107.12(16) . . ?
N15 Zn5 N10 103.34(17) . . ?
N15 Zn5 O20 82.70(15) . . ?
O12 Zn4 N5 89.82(15) . . ?
O12 Zn4 N14 111.20(16) . . ?
O12 Zn4 N7 127.43(17) . . ?
N14 Zn4 N5 108.56(16) . . ?
N7 Zn4 N5 108.47(16) . . ?
N7 Zn4 N14 108.64(16) . . ?
O20 S1 C04K 102.8(8) . . ?
C050 S1 O20 141(2) . . ?
C050 S1 C04K 100(2) . . ?
C63 O7 Zn6 127.2(3) . . ?
C1 O1 Zn1 127.5(3) . . ?
C92 O12 Zn4 131.1(3) . . ?
C22 O6 Zn2 133.3(3) . . ?
C67 O8 C68 121.9(4) . . ?
N18 N17 Zn6 114.6(3) . . ?
C34 N17 Zn6 134.4(4) . . ?
C34 N17 N18 108.4(4) . . ?
C52 O18 Zn5 131.3(3) . . ?
C26 O4 C29 121.9(4) . . ?
N17 N18 Zn1 126.5(3) . . ?
C32 N18 Zn1 124.9(3) . . ?
C32 N18 N17 106.1(4) . . ?
C107 O14 C108 122.3(4) . . ?
N2 N1 Zn2 120.5(3) . . ?
C12 N1 Zn2 126.8(3) . . ?
C12 N1 N2 106.4(4) . . ?
N1 N2 Zn3 113.3(3) . . ?
C14 N2 Zn3 137.8(3) . . ?
C14 N2 N1 108.2(4) . . ?
N7 N8 Zn5 121.1(3) . . ?
C80 N8 Zn5 127.8(3) . . ?
C80 N8 N7 106.0(4) . . ?
C101 N6 Zn3 124.0(3) . . ?
C101 N6 C112 116.5(4) . . ?
C112 N6 Zn3 119.4(3) . . ?
C80 N9 Zn6 117.3(3) . . ?
C61 N9 Zn6 124.0(3) . . ?
C61 N9 C80 117.8(4) . . ?
C5 O2 C9 121.5(5) . . ?
C56 O16 C57 119.9(5) . . ?
C89 N5 Zn4 120.3(3) . . ?
C90 N5 Zn4 123.8(4) . . ?
C90 N5 C89 115.5(4) . . ?
C96 O11 C99 121.6(5) . . ?
N11 N12 Zn1 116.0(3) . . ?
C41 N12 Zn1 134.6(4) . . ?
C41 N12 N11 107.5(4) . . ?
C103 O13 Zn3 129.1(3) . . ?
C12 N13 Zn1 116.8(3) . . ?
C11 N13 Zn1 124.6(3) . . ?
C11 N13 C12 118.4(4) . . ?
N4 N3 Zn3 120.1(3) . . ?
C89 N3 Zn3 127.2(3) . . ?
C89 N3 N4 107.0(4) . . ?
C50 N10 Zn5 124.2(4) . . ?
C50 N10 C49 115.1(4) . . ?
C49 N10 Zn5 120.7(3) . . ?
N3 N4 Zn2 115.0(3) . . ?
C81 N4 Zn2 136.1(3) . . ?
C81 N4 N3 108.7(4) . . ?
N12 N11 Zn6 124.3(3) . . ?
C49 N11 Zn6 125.6(4) . . ?
C49 N11 N12 106.5(4) . . ?
N15 N14 Zn4 123.5(3) . . ?
C112 N14 Zn4 126.2(3) . . ?
C112 N14 N15 106.4(4) . . ?
N14 N15 Zn5 113.9(3) . . ?
C114 N15 Zn5 137.7(3) . . ?
C114 N15 N14 108.1(4) . . ?
N8 N7 Zn4 114.4(3) . . ?
C72 N7 Zn4 136.0(3) . . ?
C72 N7 N8 108.4(4) . . ?
C31 N16 Zn2 126.1(3) . . ?
C31 N16 C32 113.4(4) . . ?
C32 N16 Zn2 120.2(3) . . ?
S1 O20 Zn5 110.6(7) . . ?
S1A O20 Zn5 141.2(2) . . ?
N1 C12 N13 117.7(4) . . ?
N1 C12 C13 111.9(4) . . ?
C13 C12 N13 129.8(4) . . ?
N16 C31 H31 116.7 . . ?
N16 C31 C21 126.6(5) . . ?
C21 C31 H31 116.7 . . ?
N17 C34 C33 108.6(5) . . ?
N17 C34 C35 123.9(4) . . ?
C33 C34 C35 127.5(5) . . ?
C22 C21 C31 122.7(4) . . ?
C26 C21 C31 118.7(4) . . ?
C26 C21 C22 118.7(5) . . ?
N18 C32 N16 119.6(4) . . ?
N18 C32 C33 111.7(4) . . ?
C33 C32 N16 128.7(4) . . ?
N8 C80 N9 118.3(4) . . ?
N8 C80 C79 111.5(4) . . ?
C79 C80 N9 129.9(4) . . ?
N9 C61 H61 117.1 . . ?
N9 C61 C62 125.7(5) . . ?
C62 C61 H61 117.1 . . ?
N6 C101 H101 117.1 . . ?
N6 C101 C102 125.8(5) . . ?
C102 C101 H101 117.1 . . ?
C34 C33 H33 127.3 . . ?
C32 C33 C34 105.3(4) . . ?
C32 C33 H33 127.3 . . ?
O12 C92 C91 124.4(5) . . ?
O12 C92 C93 117.7(5) . . ?
C91 C92 C93 117.8(4) . . ?
C67 C62 C61 117.7(5) . . ?
C67 C62 C63 118.3(4) . . ?
C63 C62 C61 124.0(5) . . ?
N13 C11 H11 117.2 . . ?
N13 C11 C6 125.6(5) . . ?
C6 C11 H11 117.2 . . ?
N12 C41 C48 109.6(5) . . ?
N12 C41 C43 121.0(5) . . ?
C48 C41 C43 129.3(5) . . ?
N10 C50 H50 116.5 . . ?
N10 C50 C51 127.0(5) . . ?
C51 C50 H50 116.5 . . ?
C40 C35 C34 122.5(4) . . ?
C40 C35 C36 118.3(5) . . ?
C36 C35 C34 119.2(4) . . ?
O6 C22 C21 124.1(5) . . ?
O6 C22 C23 119.7(4) . . ?
C23 C22 C21 116.2(5) . . ?
N15 C114 C113 110.3(4) . . ?
N15 C114 C115 123.6(5) . . ?
C113 C114 C115 126.1(5) . . ?
O8 C67 C62 115.0(4) . . ?
O8 C67 C66 120.8(5) . . ?
C66 C67 C62 124.1(5) . . ?
C50 C51 C52 123.3(4) . . ?
C50 C51 C56 119.5(5) . . ?
C56 C51 C52 117.2(5) . . ?
N2 C14 C13 109.3(4) . . ?
N2 C14 C15 121.0(5) . . ?
C13 C14 C15 129.6(5) . . ?
N11 C49 N10 119.0(5) . . ?
N11 C49 C48 111.8(5) . . ?
C48 C49 N10 129.2(5) . . ?
N3 C89 N5 120.6(4) . . ?
N3 C89 C88 110.7(5) . . ?
C88 C89 N5 128.6(5) . . ?
N5 C90 H90 116.2 . . ?
N5 C90 C91 127.5(5) . . ?
C91 C90 H90 116.2 . . ?
O4 C26 C21 115.1(4) . . ?
C25 C26 O4 121.4(4) . . ?
C25 C26 C21 123.5(4) . . ?
O14 C107 C102 115.6(4) . . ?
O14 C107 C106 121.2(5) . . ?
C106 C107 C102 123.2(5) . . ?
C92 C91 C90 123.2(4) . . ?
C96 C91 C92 117.9(5) . . ?
C96 C91 C90 118.8(5) . . ?
C35 C40 H40 119.8 . . ?
C35 C40 C39 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
O18 C52 C51 123.4(5) . . ?
O18 C52 C53 119.3(5) . . ?
C53 C52 C51 117.3(4) . . ?
C12 C13 C14 104.1(4) . . ?
C12 C13 H13 128.0 . . ?
C14 C13 H13 128.0 . . ?
N14 C112 N6 119.4(4) . . ?
N14 C112 C113 111.6(4) . . ?
C113 C112 N6 129.0(5) . . ?
C114 C113 H113 128.2 . . ?
C112 C113 C114 103.7(5) . . ?
C112 C113 H113 128.2 . . ?
C41 C48 H48 127.7 . . ?
C49 C48 C41 104.5(5) . . ?
C49 C48 H48 127.7 . . ?
C26 C25 C28 118.4(5) . . ?
C26 C25 C24 116.8(5) . . ?
C24 C25 C28 124.8(5) . . ?
O7 C63 C62 124.6(4) . . ?
O7 C63 C64 118.9(5) . . ?
C62 C63 C64 116.5(5) . . ?
O16 C56 C51 113.7(5) . . ?
O16 C56 C55 121.6(5) . . ?
C55 C56 C51 124.7(5) . . ?
C44 C43 C41 121.6(5) . . ?
C44 C43 C42 118.6(5) . . ?
C42 C43 C41 119.8(5) . . ?
C11 C6 C1 123.7(5) . . ?
C5 C6 C11 118.3(5) . . ?
C5 C6 C1 118.0(5) . . ?
C80 C79 H79 128.1 . . ?
C80 C79 C72 103.8(5) . . ?
C72 C79 H79 128.1 . . ?
N4 C81 C88 108.8(4) . . ?
N4 C81 C82 122.8(5) . . ?
C88 C81 C82 128.3(5) . . ?
N7 C72 C79 110.3(4) . . ?
N7 C72 C73 122.5(4) . . ?
C79 C72 C73 127.3(5) . . ?
C67 C66 C65 116.1(5) . . ?
C67 C66 C70 118.6(5) . . ?
C65 C66 C70 125.4(5) . . ?
O1 C1 C6 124.2(4) . . ?
O1 C1 C2 118.0(5) . . ?
C2 C1 C6 117.7(5) . . ?
C107 C102 C101 117.9(5) . . ?
C103 C102 C101 124.3(5) . . ?
C103 C102 C107 117.8(5) . . ?
C89 C88 C81 104.6(5) . . ?
C89 C88 H88 127.7 . . ?
C81 C88 H88 127.7 . . ?
C83 C82 C81 120.4(5) . . ?
C83 C82 C84 118.7(5) . . ?
C84 C82 C81 120.9(5) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 C63 122.9(5) . . ?
C65 C64 H64 118.6 . . ?
C56 C55 C59 119.3(5) . . ?
C56 C55 C54 116.7(5) . . ?
C54 C55 C59 123.9(5) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.1(6) . . ?
C45 C44 H44 120.0 . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(5) . . ?
C24 C23 H23 118.6 . . ?
O11 C96 C91 115.1(5) . . ?
O11 C96 C95 120.9(4) . . ?
C95 C96 C91 124.0(5) . . ?
C16 C15 C14 118.4(5) . . ?
C20 C15 C14 122.0(5) . . ?
C20 C15 C16 119.6(5) . . ?
O8 C68 C69 116.7(5) . . ?
O9 C68 O8 114.4(5) . . ?
O9 C68 C69 128.9(6) . . ?
C107 C106 C110 117.8(6) . . ?
C107 C106 C105 116.7(5) . . ?
C105 C106 C110 125.5(5) . . ?
C25 C28 C30 119.3(5) . . ?
C27 C28 C25 118.4(5) . . ?
C27 C28 C30 122.3(5) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 C66 122.0(5) . . ?
C64 C65 H65 119.0 . . ?
C82 C83 H83 119.4 . . ?
C87 C83 C82 121.1(6) . . ?
C87 C83 H83 119.4 . . ?
C116 C115 C114 120.0(5) . . ?
C116 C115 C117 119.1(5) . . ?
C117 C115 C114 120.9(5) . . ?
C66 C70 C71 119.3(5) . . ?
C69 C70 C66 119.4(5) . . ?
C69 C70 C71 121.3(5) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 C52 122.6(5) . . ?
C54 C53 H53 118.7 . . ?
C93 C94 H94 119.1 . . ?
C93 C94 C95 121.8(5) . . ?
C95 C94 H94 119.1 . . ?
O13 C103 C102 124.7(4) . . ?
O13 C103 C104 116.8(5) . . ?
C102 C103 C104 118.5(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.6 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C92 C93 H93 119.3 . . ?
C94 C93 C92 121.4(5) . . ?
C94 C93 H93 119.3 . . ?
C82 C84 H84 119.9 . . ?
C85 C84 C82 120.3(6) . . ?
C85 C84 H84 119.9 . . ?
C28 C27 H27 117.9 . . ?
C28 C27 C29 124.3(5) . . ?
C29 C27 H27 117.9 . . ?
C96 C95 C94 117.0(5) . . ?
C96 C95 C97 119.4(6) . . ?
C94 C95 C97 123.5(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C55 C59 C60 120.7(5) . . ?
C58 C59 C55 118.2(5) . . ?
C58 C59 C60 121.1(5) . . ?
C43 C42 H42 119.5 . . ?
C47 C42 C43 121.0(6) . . ?
C47 C42 H42 119.5 . . ?
O5 C29 O4 115.3(5) . . ?
O5 C29 C27 129.0(5) . . ?
C27 C29 O4 115.7(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H45 120.3 . . ?
C68 C69 H69 118.7 . . ?
C70 C69 C68 122.6(5) . . ?
C70 C69 H69 118.7 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39 120.0 . . ?
C55 C54 H54 119.3 . . ?
C53 C54 C55 121.5(6) . . ?
C53 C54 H54 119.3 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.1(6) . . ?
C46 C47 H47 120.0 . . ?
O14 C108 C109 116.1(6) . . ?
O15 C108 O14 115.8(5) . . ?
O15 C108 C109 128.0(6) . . ?
O2 C5 C6 115.8(5) . . ?
O2 C5 C4 120.0(5) . . ?
C4 C5 C6 124.1(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.4 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(6) . . ?
C19 C20 H20 120.2 . . ?
C74 C73 C72 120.1(6) . . ?
C74 C73 C78 120.1(5) . . ?
C78 C73 C72 119.8(5) . . ?
C59 C58 H58 118.4 . . ?
C59 C58 C57 123.1(5) . . ?
C57 C58 H58 118.4 . . ?
C83 C87 H87 120.7 . . ?
C83 C87 C86 118.7(6) . . ?
C86 C87 H87 120.7 . . ?
C115 C116 H116 119.5 . . ?
C118 C116 C115 121.0(6) . . ?
C118 C116 H116 119.5 . . ?
C39 C38 H38 119.8 . . ?
C39 C38 C37 120.3(6) . . ?
C37 C38 H38 119.9 . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.6(7) . . ?
C86 C85 H85 120.2 . . ?
C5 C4 C3 115.6(6) . . ?
C5 C4 C7 119.7(6) . . ?
C3 C4 C7 124.6(6) . . ?
O17 C57 O16 113.3(6) . . ?
O17 C57 C58 128.8(6) . . ?
C58 C57 O16 117.9(5) . . ?
C106 C110 C111 119.0(6) . . ?
C109 C110 C106 119.1(5) . . ?
C109 C110 C111 121.9(6) . . ?
C2 C3 C4 123.5(6) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C95 C97 C100 119.1(6) . . ?
C98 C97 C95 118.6(6) . . ?
C98 C97 C100 122.2(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.7 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C108 C109 H109 118.3 . . ?
C110 C109 C108 123.4(6) . . ?
C110 C109 H109 118.3 . . ?
O2 C9 C8 116.3(7) . . ?
O3 C9 O2 114.3(7) . . ?
O3 C9 C8 129.3(7) . . ?
C106 C105 H105 118.9 . . ?
C104 C105 C106 122.3(5) . . ?
C104 C105 H105 118.9 . . ?
C97 C98 H98 118.4 . . ?
C97 C98 C99 123.1(5) . . ?
C99 C98 H98 118.4 . . ?
C87 C86 H86 119.2 . . ?
C85 C86 C87 121.6(6) . . ?
C85 C86 H86 119.2 . . ?
C9 C8 H8 118.3 . . ?
C7 C8 C9 123.5(7) . . ?
C7 C8 H8 118.3 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
O11 C99 C98 116.4(6) . . ?
O10 C99 O11 115.0(6) . . ?
O10 C99 C98 128.6(5) . . ?
C115 C117 H117 119.9 . . ?
C115 C117 C119 120.2(7) . . ?
C119 C117 H117 119.9 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C103 C104 H104 119.2 . . ?
C105 C104 C103 121.5(6) . . ?
C105 C104 H104 119.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C4 C7 C10 120.7(8) . . ?
C8 C7 C4 118.7(7) . . ?
C8 C7 C10 120.5(7) . . ?
C73 C74 H74 121.2 . . ?
C73 C74 C75 117.7(7) . . ?
C75 C74 H74 121.2 . . ?
C116 C118 H118 120.0 . . ?
C116 C118 C120 120.1(7) . . ?
C120 C118 H118 119.9 . . ?
C73 C78 H78 120.2 . . ?
C77 C78 C73 119.6(7) . . ?
C77 C78 H78 120.2 . . ?
C118 C120 H120 119.9 . . ?
C119 C120 C118 120.3(7) . . ?
C119 C120 H120 119.8 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C117 C119 H119 120.4 . . ?
C120 C119 C117 119.2(7) . . ?
C120 C119 H119 120.4 . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.2(8) . . ?
C76 C75 H75 119.4 . . ?
C78 C77 H77 118.8 . . ?
C76 C77 C78 122.4(9) . . ?
C76 C77 H77 118.8 . . ?
C75 C76 H76 120.5 . . ?
C77 C76 C75 119.1(7) . . ?
C77 C76 H76 120.4 . . ?
S1 C050 H05A 109.7 . . ?
S1 C050 H05B 109.8 . . ?
S1 C050 H05C 109.0 . . ?
H05A C050 H05B 109.5 . . ?
H05A C050 H05C 109.5 . . ?
H05B C050 H05C 109.5 . . ?
H0A C0 H0B 86.7 . . ?
H0A C0 H0C 86.8 . . ?
H0B C0 H0C 86.6 . . ?
S1A C0 H0A 127.3 . . ?
S1A C0 H0B 127.7 . . ?
S1A C0 H0C 127.7 . . ?
O20 S1A C0 107.1(4) . . ?
O20 S1A C04K 105.4(3) . . ?
C0 S1A C04K 100.9(5) . . ?
S1 C04K H04A 109.9 . . ?
S1 C04K H04B 108.8 . . ?
S1 C04K H04C 109.8 . . ?
H04A C04K H04B 109.6 . . ?
H04A C04K H04C 109.1 . . ?
H04B C04K H04C 109.6 . . ?
C121 O19 Zn2 123.5(3) . . ?
O19 C121 H12A 109.5 . . ?
O19 C121 H12B 109.5 . . ?
O19 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.932(4) . ?
Zn1 N18 1.979(4) . ?
Zn1 N12 1.973(4) . ?
Zn1 N13 2.010(4) . ?
Zn2 O6 1.986(4) . ?
Zn2 N1 2.027(4) . ?
Zn2 N4 2.025(4) . ?
Zn2 N16 2.124(4) . ?
Zn2 O19 2.253(4) . ?
Zn6 O7 1.938(3) . ?
Zn6 N17 1.985(4) . ?
Zn6 N9 2.001(4) . ?
Zn6 N11 1.983(4) . ?
Zn3 N2 1.989(4) . ?
Zn3 N6 2.074(4) . ?
Zn3 O13 1.944(3) . ?
Zn3 N3 2.009(4) . ?
Zn5 O18 1.960(4) . ?
Zn5 N8 2.023(4) . ?
Zn5 N10 2.126(4) . ?
Zn5 N15 2.012(4) . ?
Zn5 O20 2.363(4) . ?
Zn4 O12 1.945(3) . ?
Zn4 N5 2.087(4) . ?
Zn4 N14 2.007(4) . ?
Zn4 N7 1.983(4) . ?
S1 O20 1.522(13) . ?
S1 C050 1.33(4) . ?
S1 C04K 1.836(15) . ?
O7 C63 1.288(6) . ?
O1 C1 1.294(6) . ?
O12 C92 1.288(6) . ?
O6 C22 1.283(6) . ?
O8 C67 1.378(6) . ?
O8 C68 1.387(6) . ?
N17 N18 1.382(5) . ?
N17 C34 1.359(6) . ?
O18 C52 1.293(6) . ?
O4 C26 1.376(6) . ?
O4 C29 1.409(6) . ?
N18 C32 1.348(6) . ?
O14 C107 1.363(6) . ?
O14 C108 1.401(6) . ?
N1 N2 1.380(5) . ?
N1 C12 1.338(6) . ?
N2 C14 1.344(6) . ?
N8 N7 1.382(5) . ?
N8 C80 1.350(6) . ?
N6 C101 1.302(6) . ?
N6 C112 1.424(6) . ?
N9 C80 1.415(6) . ?
N9 C61 1.290(6) . ?
O2 C5 1.367(6) . ?
O2 C9 1.404(7) . ?
O16 C56 1.373(6) . ?
O16 C57 1.412(7) . ?
N5 C89 1.428(6) . ?
N5 C90 1.298(6) . ?
O11 C96 1.365(6) . ?
O11 C99 1.400(6) . ?
N12 N11 1.392(5) . ?
N12 C41 1.344(6) . ?
O13 C103 1.299(6) . ?
N13 C12 1.435(6) . ?
N13 C11 1.294(6) . ?
N3 N4 1.379(5) . ?
N3 C89 1.349(6) . ?
N10 C50 1.304(6) . ?
N10 C49 1.436(6) . ?
N4 C81 1.341(6) . ?
N11 C49 1.326(6) . ?
N14 N15 1.379(5) . ?
N14 C112 1.355(6) . ?
N15 C114 1.342(6) . ?
O5 C29 1.208(6) . ?
N7 C72 1.338(6) . ?
N16 C31 1.301(6) . ?
N16 C32 1.426(6) . ?
O20 S1A 1.520(4) . ?
O9 C68 1.214(6) . ?
O15 C108 1.190(7) . ?
C12 C13 1.364(6) . ?
C31 H31 0.9500 . ?
C31 C21 1.444(7) . ?
C34 C33 1.390(7) . ?
C34 C35 1.470(7) . ?
C21 C22 1.433(6) . ?
C21 C26 1.413(7) . ?
C32 C33 1.356(7) . ?
C80 C79 1.379(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.446(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.443(7) . ?
C33 H33 0.9500 . ?
C92 C91 1.423(7) . ?
C92 C93 1.430(7) . ?
C62 C67 1.410(7) . ?
C62 C63 1.427(7) . ?
O10 C99 1.220(8) . ?
C11 H11 0.9500 . ?
C11 C6 1.440(7) . ?
C41 C48 1.384(7) . ?
C41 C43 1.478(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.413(7) . ?
C35 C40 1.385(7) . ?
C35 C36 1.398(7) . ?
C22 C23 1.421(7) . ?
C114 C113 1.399(7) . ?
C114 C115 1.477(7) . ?
C67 C66 1.382(7) . ?
C51 C52 1.445(7) . ?
C51 C56 1.418(7) . ?
C14 C13 1.400(7) . ?
C14 C15 1.486(7) . ?
O3 C9 1.221(9) . ?
C49 C48 1.365(7) . ?
C89 C88 1.374(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.424(7) . ?
C26 C25 1.370(7) . ?
C107 C102 1.423(7) . ?
C107 C106 1.389(7) . ?
C91 C96 1.400(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.403(7) . ?
C52 C53 1.416(7) . ?
C13 H13 0.9500 . ?
C112 C113 1.371(7) . ?
C113 H113 0.9500 . ?
C48 H48 0.9500 . ?
O17 C57 1.222(7) . ?
C25 C28 1.456(7) . ?
C25 C24 1.412(7) . ?
C63 C64 1.428(6) . ?
C56 C55 1.375(7) . ?
C43 C44 1.389(7) . ?
C43 C42 1.399(7) . ?
C6 C1 1.446(7) . ?
C6 C5 1.404(7) . ?
C79 H79 0.9500 . ?
C79 C72 1.387(7) . ?
C81 C88 1.412(7) . ?
C81 C82 1.463(7) . ?
C72 C73 1.495(7) . ?
C66 C65 1.414(7) . ?
C66 C70 1.442(7) . ?
C1 C2 1.429(7) . ?
C102 C103 1.397(7) . ?
C88 H88 0.9500 . ?
C82 C83 1.380(8) . ?
C82 C84 1.396(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.341(7) . ?
C55 C59 1.441(7) . ?
C55 C54 1.412(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.345(7) . ?
C96 C95 1.380(7) . ?
C15 C16 1.406(8) . ?
C15 C20 1.394(7) . ?
C68 C69 1.432(8) . ?
C106 C110 1.450(8) . ?
C106 C105 1.398(8) . ?
C28 C27 1.348(8) . ?
C28 C30 1.500(7) . ?
C65 H65 0.9500 . ?
C83 H83 0.9500 . ?
C83 C87 1.379(8) . ?
C115 C116 1.376(8) . ?
C115 C117 1.381(8) . ?
C70 C71 1.508(7) . ?
C70 C69 1.339(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.366(7) . ?
C94 H94 0.9500 . ?
C94 C93 1.355(7) . ?
C94 C95 1.404(8) . ?
C103 C104 1.427(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(7) . ?
C24 H24 0.9500 . ?
C93 H93 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.391(8) . ?
C27 H27 0.9500 . ?
C27 C29 1.406(8) . ?
C95 C97 1.439(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C59 C58 1.350(8) . ?
C59 C60 1.494(8) . ?
C42 H42 0.9500 . ?
C42 C47 1.367(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(8) . ?
C69 H69 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.368(8) . ?
C54 H54 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.405(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.365(8) . ?
C108 C109 1.412(8) . ?
C5 C4 1.403(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.353(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(8) . ?
C73 C74 1.379(8) . ?
C73 C78 1.394(8) . ?
C58 H58 0.9500 . ?
C58 C57 1.402(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.391(9) . ?
C116 H116 0.9500 . ?
C116 C118 1.368(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.369(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.348(9) . ?
C4 C3 1.415(9) . ?
C4 C7 1.427(9) . ?
C110 C109 1.348(9) . ?
C110 C111 1.516(8) . ?
C3 H3 0.9500 . ?
C97 C98 1.334(8) . ?
C97 C100 1.516(8) . ?
C46 H46 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C109 H109 0.9500 . ?
C9 C8 1.441(11) . ?
C105 H105 0.9500 . ?
C105 C104 1.344(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.434(9) . ?
C86 H86 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.320(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C37 H37 0.9500 . ?
C117 H117 0.9500 . ?
C117 C119 1.400(8) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C104 H104 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(9) . ?
C18 H18 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C7 C10 1.494(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.394(9) . ?
C118 H118 0.9500 . ?
C118 C120 1.377(10) . ?
C78 H78 0.9500 . ?
C78 C77 1.358(8) . ?
C120 H120 0.9500 . ?
C120 C119 1.374(10) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C119 H119 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.392(12) . ?
C77 H77 0.9500 . ?
C77 C76 1.321(12) . ?
C76 H76 0.9500 . ?
C050 H05A 0.9800 . ?
C050 H05B 0.9800 . ?
C050 H05C 0.9800 . ?
C0 H0A 1.1904 . ?
C0 H0B 1.1947 . ?
C0 H0C 1.1949 . ?
C0 S1A 1.734(11) . ?
S1A C04K 1.785(7) . ?
C04K H04A 0.9803 . ?
C04K H04B 0.9801 . ?
C04K H04C 0.9800 . ?
O19 C121 1.538(6) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 10.3(7) . . . . ?
Zn1 O1 C1 C2 -170.3(4) . . . . ?
Zn1 N18 C32 N16 -14.8(6) . . . . ?
Zn1 N18 C32 C33 164.6(3) . . . . ?
Zn1 N12 N11 Zn6 33.9(4) . . . . ?
Zn1 N12 N11 C49 -166.7(3) . . . . ?
Zn1 N12 C41 C48 163.3(4) . . . . ?
Zn1 N12 C41 C43 -16.4(7) . . . . ?
Zn1 N13 C12 N1 -70.1(5) . . . . ?
Zn1 N13 C12 C13 100.9(5) . . . . ?
Zn1 N13 C11 C6 3.6(7) . . . . ?
Zn2 O6 C22 C21 4.0(8) . . . . ?
Zn2 O6 C22 C23 -177.2(4) . . . . ?
Zn2 N1 N2 Zn3 33.9(4) . . . . ?
Zn2 N1 N2 C14 -154.2(3) . . . . ?
Zn2 N1 C12 N13 -35.0(6) . . . . ?
Zn2 N1 C12 C13 152.4(4) . . . . ?
Zn2 N4 C81 C88 174.3(4) . . . . ?
Zn2 N4 C81 C82 -5.6(7) . . . . ?
Zn2 N16 C31 C21 2.3(7) . . . . ?
Zn2 N16 C32 N18 -81.0(5) . . . . ?
Zn2 N16 C32 C33 99.7(5) . . . . ?
Zn6 O7 C63 C62 5.5(7) . . . . ?
Zn6 O7 C63 C64 -175.3(4) . . . . ?
Zn6 N17 N18 Zn1 31.9(4) . . . . ?
Zn6 N17 N18 C32 -165.4(3) . . . . ?
Zn6 N17 C34 C33 160.0(3) . . . . ?
Zn6 N17 C34 C35 -21.1(7) . . . . ?
Zn6 N9 C80 N8 -71.3(5) . . . . ?
Zn6 N9 C80 C79 102.1(6) . . . . ?
Zn6 N9 C61 C62 6.0(7) . . . . ?
Zn6 N11 C49 N10 -22.0(6) . . . . ?
Zn6 N11 C49 C48 158.9(3) . . . . ?
Zn3 N2 C14 C13 168.6(4) . . . . ?
Zn3 N2 C14 C15 -9.1(8) . . . . ?
Zn3 N6 C101 C102 1.9(7) . . . . ?
Zn3 N6 C112 N14 -80.2(5) . . . . ?
Zn3 N6 C112 C113 97.7(5) . . . . ?
Zn3 O13 C103 C102 12.6(9) . . . . ?
Zn3 O13 C103 C104 -167.1(4) . . . . ?
Zn3 N3 N4 Zn2 28.8(4) . . . . ?
Zn3 N3 N4 C81 -155.4(3) . . . . ?
Zn3 N3 C89 N5 -28.2(6) . . . . ?
Zn3 N3 C89 C88 153.5(3) . . . . ?
Zn5 O18 C52 C51 14.0(8) . . . . ?
Zn5 O18 C52 C53 -165.6(4) . . . . ?
Zn5 N8 N7 Zn4 33.5(4) . . . . ?
Zn5 N8 N7 C72 -156.8(3) . . . . ?
Zn5 N8 C80 N9 -31.5(7) . . . . ?
Zn5 N8 C80 C79 153.9(4) . . . . ?
Zn5 N10 C50 C51 -1.2(8) . . . . ?
Zn5 N10 C49 N11 -76.0(5) . . . . ?
Zn5 N10 C49 C48 102.9(5) . . . . ?
Zn5 N15 C114 C113 172.0(4) . . . . ?
Zn5 N15 C114 C115 -11.2(8) . . . . ?
Zn5 O20 S1A C0 -50.7(6) . . . . ?
Zn5 O20 S1A C04K 56.2(5) . . . . ?
Zn4 O12 C92 C91 0.7(8) . . . . ?
Zn4 O12 C92 C93 -178.4(4) . . . . ?
Zn4 N5 C89 N3 -73.3(5) . . . . ?
Zn4 N5 C89 C88 104.7(5) . . . . ?
Zn4 N5 C90 C91 4.0(8) . . . . ?
Zn4 N14 N15 Zn5 26.8(4) . . . . ?
Zn4 N14 N15 C114 -158.8(3) . . . . ?
Zn4 N14 C112 N6 -23.4(6) . . . . ?
Zn4 N14 C112 C113 158.4(3) . . . . ?
Zn4 N7 C72 C79 167.4(4) . . . . ?
Zn4 N7 C72 C73 -12.5(8) . . . . ?
O7 C63 C64 C65 178.8(5) . . . . ?
O1 C1 C2 C3 179.0(5) . . . . ?
O12 C92 C91 C90 0.1(9) . . . . ?
O12 C92 C91 C96 -177.8(5) . . . . ?
O12 C92 C93 C94 178.9(5) . . . . ?
O6 C22 C23 C24 178.5(5) . . . . ?
O8 C67 C66 C65 -178.8(5) . . . . ?
O8 C67 C66 C70 0.0(8) . . . . ?
O8 C68 C69 C70 0.7(8) . . . . ?
N17 N18 C32 N16 -177.9(4) . . . . ?
N17 N18 C32 C33 1.6(5) . . . . ?
N17 C34 C33 C32 1.0(5) . . . . ?
N17 C34 C35 C40 -19.2(7) . . . . ?
N17 C34 C35 C36 161.5(5) . . . . ?
O18 C52 C53 C54 177.8(5) . . . . ?
O4 C26 C25 C28 -1.3(8) . . . . ?
O4 C26 C25 C24 179.2(5) . . . . ?
N18 N17 C34 C33 0.0(5) . . . . ?
N18 N17 C34 C35 178.8(4) . . . . ?
N18 C32 C33 C34 -1.6(5) . . . . ?
O14 C107 C102 C101 1.7(7) . . . . ?
O14 C107 C102 C103 -178.8(5) . . . . ?
O14 C107 C106 C110 -0.6(8) . . . . ?
O14 C107 C106 C105 178.2(5) . . . . ?
O14 C108 C109 C110 -0.8(10) . . . . ?
N1 N2 C14 C13 -0.2(5) . . . . ?
N1 N2 C14 C15 -177.9(4) . . . . ?
N1 C12 C13 C14 -0.5(6) . . . . ?
N2 N1 C12 N13 173.0(4) . . . . ?
N2 N1 C12 C13 0.4(5) . . . . ?
N2 C14 C13 C12 0.4(5) . . . . ?
N2 C14 C15 C16 153.3(5) . . . . ?
N2 C14 C15 C20 -25.7(8) . . . . ?
N8 N7 C72 C79 1.0(6) . . . . ?
N8 N7 C72 C73 -178.9(5) . . . . ?
N8 C80 C79 C72 1.2(6) . . . . ?
N6 C101 C102 C107 171.7(5) . . . . ?
N6 C101 C102 C103 -7.7(9) . . . . ?
N6 C112 C113 C114 -178.4(5) . . . . ?
N9 C80 C79 C72 -172.6(5) . . . . ?
N9 C61 C62 C67 171.1(5) . . . . ?
N9 C61 C62 C63 -10.4(8) . . . . ?
O2 C5 C4 C3 -179.3(5) . . . . ?
O2 C5 C4 C7 4.5(8) . . . . ?
O2 C9 C8 C7 -1.9(11) . . . . ?
O16 C56 C55 C59 0.4(8) . . . . ?
O16 C56 C55 C54 -178.9(5) . . . . ?
N5 C89 C88 C81 -178.7(5) . . . . ?
N5 C90 C91 C92 -2.8(9) . . . . ?
N5 C90 C91 C96 175.1(5) . . . . ?
O11 C96 C95 C94 178.8(5) . . . . ?
O11 C96 C95 C97 2.0(9) . . . . ?
N12 N11 C49 N10 178.9(4) . . . . ?
N12 N11 C49 C48 -0.2(5) . . . . ?
N12 C41 C48 C49 -0.3(5) . . . . ?
N12 C41 C43 C44 -27.0(7) . . . . ?
N12 C41 C43 C42 153.6(5) . . . . ?
O13 C103 C104 C105 178.6(6) . . . . ?
N13 C12 C13 C14 -172.0(5) . . . . ?
N13 C11 C6 C1 -9.3(8) . . . . ?
N13 C11 C6 C5 171.4(5) . . . . ?
N3 N4 C81 C88 -0.3(5) . . . . ?
N3 N4 C81 C82 179.9(4) . . . . ?
N3 C89 C88 C81 -0.6(5) . . . . ?
N10 C50 C51 C52 -10.3(8) . . . . ?
N10 C50 C51 C56 171.2(5) . . . . ?
N10 C49 C48 C41 -178.7(5) . . . . ?
N4 N3 C89 N5 178.7(4) . . . . ?
N4 N3 C89 C88 0.4(5) . . . . ?
N4 C81 C88 C89 0.5(5) . . . . ?
N4 C81 C82 C83 154.1(5) . . . . ?
N4 C81 C82 C84 -24.7(7) . . . . ?
N11 N12 C41 C48 0.2(5) . . . . ?
N11 N12 C41 C43 -179.5(4) . . . . ?
N11 C49 C48 C41 0.3(6) . . . . ?
N14 N15 C114 C113 -0.4(5) . . . . ?
N14 N15 C114 C115 176.4(4) . . . . ?
N14 C112 C113 C114 -0.4(5) . . . . ?
N15 N14 C112 N6 178.4(4) . . . . ?
N15 N14 C112 C113 0.2(5) . . . . ?
N15 C114 C113 C112 0.5(5) . . . . ?
N15 C114 C115 C116 156.8(5) . . . . ?
N15 C114 C115 C117 -25.5(8) . . . . ?
N7 N8 C80 N9 174.0(4) . . . . ?
N7 N8 C80 C79 -0.6(6) . . . . ?
N7 C72 C73 C74 -35.5(8) . . . . ?
N7 C72 C73 C78 145.0(6) . . . . ?
N16 C31 C21 C22 -5.8(8) . . . . ?
N16 C31 C21 C26 174.7(5) . . . . ?
N16 C32 C33 C34 177.8(4) . . . . ?
O9 C68 C69 C70 -178.7(6) . . . . ?
O15 C108 C109 C110 -179.3(7) . . . . ?
C12 N1 N2 Zn3 -172.0(3) . . . . ?
C12 N1 N2 C14 -0.1(5) . . . . ?
C12 N13 C11 C6 178.5(4) . . . . ?
C31 N16 C32 N18 104.1(5) . . . . ?
C31 N16 C32 C33 -75.2(6) . . . . ?
C31 C21 C22 O6 2.7(8) . . . . ?
C31 C21 C22 C23 -176.1(5) . . . . ?
C31 C21 C26 O4 -2.8(6) . . . . ?
C31 C21 C26 C25 178.3(5) . . . . ?
C34 N17 N18 Zn1 -163.6(3) . . . . ?
C34 N17 N18 C32 -0.9(5) . . . . ?
C34 C35 C40 C39 -180.0(5) . . . . ?
C34 C35 C36 C37 179.3(5) . . . . ?
C21 C22 C23 C24 -2.7(8) . . . . ?
C21 C26 C25 C28 177.5(5) . . . . ?
C21 C26 C25 C24 -2.0(8) . . . . ?
C32 N16 C31 C21 176.7(4) . . . . ?
C80 N8 N7 Zn4 -169.9(3) . . . . ?
C80 N8 N7 C72 -0.2(5) . . . . ?
C80 N9 C61 C62 174.8(4) . . . . ?
C80 C79 C72 N7 -1.3(6) . . . . ?
C80 C79 C72 C73 178.6(5) . . . . ?
C61 N9 C80 N8 119.2(5) . . . . ?
C61 N9 C80 C79 -67.4(7) . . . . ?
C61 C62 C67 O8 -5.0(7) . . . . ?
C61 C62 C67 C66 175.9(5) . . . . ?
C61 C62 C63 O7 4.1(8) . . . . ?
C61 C62 C63 C64 -175.1(5) . . . . ?
C101 N6 C112 N14 102.7(5) . . . . ?
C101 N6 C112 C113 -79.4(7) . . . . ?
C101 C102 C103 O13 0.4(9) . . . . ?
C101 C102 C103 C104 -179.9(6) . . . . ?
C33 C34 C35 C40 159.4(5) . . . . ?
C33 C34 C35 C36 -19.9(8) . . . . ?
C92 C91 C96 O11 179.5(5) . . . . ?
C92 C91 C96 C95 -0.8(8) . . . . ?
C62 C67 C66 C65 0.3(8) . . . . ?
C62 C67 C66 C70 179.0(5) . . . . ?
C62 C63 C64 C65 -2.0(8) . . . . ?
C11 N13 C12 N1 114.6(5) . . . . ?
C11 N13 C12 C13 -74.3(7) . . . . ?
C11 C6 C1 O1 2.0(8) . . . . ?
C11 C6 C1 C2 -177.5(5) . . . . ?
C11 C6 C5 O2 -3.0(7) . . . . ?
C11 C6 C5 C4 178.9(5) . . . . ?
C41 N12 N11 Zn6 -159.5(3) . . . . ?
C41 N12 N11 C49 0.0(5) . . . . ?
C41 C43 C44 C45 178.1(5) . . . . ?
C41 C43 C42 C47 -178.8(5) . . . . ?
C50 N10 C49 N11 103.8(5) . . . . ?
C50 N10 C49 C48 -77.4(7) . . . . ?
C50 C51 C52 O18 4.4(8) . . . . ?
C50 C51 C52 C53 -175.9(5) . . . . ?
C50 C51 C56 O16 -4.0(7) . . . . ?
C50 C51 C56 C55 176.5(5) . . . . ?
C35 C34 C33 C32 -177.8(4) . . . . ?
C35 C40 C39 C38 0.0(9) . . . . ?
C35 C36 C37 C38 1.4(9) . . . . ?
C22 C21 C26 O4 177.8(4) . . . . ?
C22 C21 C26 C25 -1.1(8) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C114 C115 C116 C118 179.8(6) . . . . ?
C114 C115 C117 C119 179.8(6) . . . . ?
C67 O8 C68 O9 176.9(5) . . . . ?
C67 O8 C68 C69 -2.6(7) . . . . ?
C67 C62 C63 O7 -177.4(5) . . . . ?
C67 C62 C63 C64 3.4(7) . . . . ?
C67 C66 C65 C64 1.4(8) . . . . ?
C67 C66 C70 C71 179.2(5) . . . . ?
C67 C66 C70 C69 -1.8(8) . . . . ?
C51 C52 C53 C54 -1.8(9) . . . . ?
C51 C56 C55 C59 179.8(5) . . . . ?
C51 C56 C55 C54 0.5(8) . . . . ?
C14 C15 C16 C17 -177.2(5) . . . . ?
C14 C15 C20 C19 175.9(5) . . . . ?
O3 C9 C8 C7 -179.6(8) . . . . ?
C49 N10 C50 C51 179.0(5) . . . . ?
C89 N5 C90 C91 176.8(5) . . . . ?
C89 N3 N4 Zn2 -175.9(3) . . . . ?
C89 N3 N4 C81 -0.1(5) . . . . ?
C90 N5 C89 N3 113.6(5) . . . . ?
C90 N5 C89 C88 -68.4(7) . . . . ?
C90 C91 C96 O11 1.5(7) . . . . ?
C90 C91 C96 C95 -178.7(5) . . . . ?
C26 O4 C29 O5 -179.5(5) . . . . ?
C26 O4 C29 C27 -0.9(8) . . . . ?
C26 C21 C22 O6 -177.8(5) . . . . ?
C26 C21 C22 C23 3.4(7) . . . . ?
C26 C25 C28 C27 0.4(8) . . . . ?
C26 C25 C28 C30 -178.2(5) . . . . ?
C26 C25 C24 C23 2.8(8) . . . . ?
C107 O14 C108 O15 179.6(5) . . . . ?
C107 O14 C108 C109 0.9(8) . . . . ?
C107 C102 C103 O13 -179.1(5) . . . . ?
C107 C102 C103 C104 0.6(8) . . . . ?
C107 C106 C110 C109 0.7(9) . . . . ?
C107 C106 C110 C111 179.2(6) . . . . ?
C107 C106 C105 C104 0.7(10) . . . . ?
C91 C92 C93 C94 -0.2(9) . . . . ?
C91 C96 C95 C94 -0.9(9) . . . . ?
C91 C96 C95 C97 -177.7(6) . . . . ?
C40 C35 C36 C37 0.0(8) . . . . ?
C40 C39 C38 C37 1.4(10) . . . . ?
C52 C51 C56 O16 177.4(4) . . . . ?
C52 C51 C56 C55 -2.1(8) . . . . ?
C52 C53 C54 C55 0.3(9) . . . . ?
C13 C14 C15 C16 -23.8(8) . . . . ?
C13 C14 C15 C20 157.1(6) . . . . ?
C112 N6 C101 C102 178.9(5) . . . . ?
C112 N14 N15 Zn5 -174.3(3) . . . . ?
C112 N14 N15 C114 0.1(5) . . . . ?
C113 C114 C115 C116 -26.9(8) . . . . ?
C113 C114 C115 C117 150.8(6) . . . . ?
C48 C41 C43 C44 153.4(5) . . . . ?
C48 C41 C43 C42 -26.0(8) . . . . ?
C25 C28 C27 C29 0.2(9) . . . . ?
C63 C62 C67 O8 176.3(4) . . . . ?
C63 C62 C67 C66 -2.7(8) . . . . ?
C63 C64 C65 C66 -0.5(9) . . . . ?
C56 O16 C57 O17 179.9(6) . . . . ?
C56 O16 C57 C58 -0.8(9) . . . . ?
C56 C51 C52 O18 -177.0(5) . . . . ?
C56 C51 C52 C53 2.6(7) . . . . ?
C56 C55 C59 C58 -0.4(8) . . . . ?
C56 C55 C59 C60 179.8(5) . . . . ?
C56 C55 C54 C53 0.4(8) . . . . ?
C43 C41 C48 C49 179.4(5) . . . . ?
C43 C44 C45 C46 0.9(8) . . . . ?
C43 C42 C47 C46 0.6(9) . . . . ?
C6 C1 C2 C3 -1.6(8) . . . . ?
C6 C5 C4 C3 -1.2(8) . . . . ?
C6 C5 C4 C7 -177.5(6) . . . . ?
C79 C72 C73 C74 144.7(6) . . . . ?
C79 C72 C73 C78 -34.9(9) . . . . ?
C81 C82 C83 C87 -177.2(5) . . . . ?
C81 C82 C84 C85 176.7(4) . . . . ?
C72 C73 C74 C75 179.6(6) . . . . ?
C72 C73 C78 C77 -179.6(6) . . . . ?
C66 C70 C69 C68 1.4(9) . . . . ?
C1 C6 C5 O2 177.7(4) . . . . ?
C1 C6 C5 C4 -0.5(8) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C102 C107 C106 C110 180.0(5) . . . . ?
C102 C107 C106 C105 -1.2(8) . . . . ?
C102 C103 C104 C105 -1.1(10) . . . . ?
C88 C81 C82 C83 -25.8(7) . . . . ?
C88 C81 C82 C84 155.4(5) . . . . ?
C82 C81 C88 C89 -179.6(5) . . . . ?
C82 C83 C87 C86 0.7(8) . . . . ?
C82 C84 C85 C86 0.3(8) . . . . ?
C55 C59 C58 C57 -0.2(9) . . . . ?
C44 C43 C42 C47 1.8(8) . . . . ?
C44 C45 C46 C47 1.5(9) . . . . ?
C96 O11 C99 O10 179.7(6) . . . . ?
C96 O11 C99 C98 -1.1(9) . . . . ?
C96 C95 C97 C98 -2.1(9) . . . . ?
C96 C95 C97 C100 175.5(6) . . . . ?
C15 C14 C13 C12 177.9(5) . . . . ?
C15 C16 C17 C18 1.3(10) . . . . ?
C15 C20 C19 C18 1.1(10) . . . . ?
C68 O8 C67 C62 -176.8(4) . . . . ?
C68 O8 C67 C66 2.3(7) . . . . ?
C106 C107 C102 C101 -178.9(5) . . . . ?
C106 C107 C102 C103 0.6(8) . . . . ?
C106 C110 C109 C108 0.1(10) . . . . ?
C106 C105 C104 C103 0.5(11) . . . . ?
C28 C25 C24 C23 -176.7(6) . . . . ?
C28 C27 C29 O4 0.0(9) . . . . ?
C28 C27 C29 O5 178.4(6) . . . . ?
C65 C66 C70 C71 -2.2(8) . . . . ?
C65 C66 C70 C69 176.8(6) . . . . ?
C83 C82 C84 C85 -2.2(7) . . . . ?
C83 C87 C86 C85 -2.7(9) . . . . ?
C115 C114 C113 C112 -176.2(5) . . . . ?
C115 C116 C118 C120 -1.9(11) . . . . ?
C115 C117 C119 C120 2.9(12) . . . . ?
C70 C66 C65 C64 -177.2(6) . . . . ?
C94 C95 C97 C98 -178.7(6) . . . . ?
C94 C95 C97 C100 -1.1(10) . . . . ?
C36 C35 C40 C39 -0.7(8) . . . . ?
C24 C25 C28 C27 179.9(6) . . . . ?
C24 C25 C28 C30 1.3(9) . . . . ?
C93 C92 C91 C90 179.2(5) . . . . ?
C93 C92 C91 C96 1.4(8) . . . . ?
C93 C94 C95 C96 2.1(9) . . . . ?
C93 C94 C95 C97 178.8(6) . . . . ?
C84 C82 C83 C87 1.7(7) . . . . ?
C84 C85 C86 C87 2.2(9) . . . . ?
C95 C94 C93 C92 -1.5(9) . . . . ?
C95 C97 C98 C99 0.7(11) . . . . ?
C71 C70 C69 C68 -179.6(5) . . . . ?
C59 C55 C54 C53 -178.8(6) . . . . ?
C59 C58 C57 O16 0.8(10) . . . . ?
C59 C58 C57 O17 179.9(7) . . . . ?
C42 C43 C44 C45 -2.5(8) . . . . ?
C42 C47 C46 C45 -2.3(10) . . . . ?
C29 O4 C26 C21 -177.4(4) . . . . ?
C29 O4 C26 C25 1.6(7) . . . . ?
C39 C38 C37 C36 -2.1(10) . . . . ?
C54 C55 C59 C58 178.8(6) . . . . ?
C54 C55 C59 C60 -0.9(9) . . . . ?
C16 C15 C20 C19 -3.1(9) . . . . ?
C16 C17 C18 C19 -3.3(11) . . . . ?
C108 O14 C107 C102 179.2(5) . . . . ?
C108 O14 C107 C106 -0.2(8) . . . . ?
C5 O2 C9 O3 178.3(5) . . . . ?
C5 O2 C9 C8 0.2(8) . . . . ?
C5 C6 C1 O1 -178.7(5) . . . . ?
C5 C6 C1 C2 1.9(7) . . . . ?
C5 C4 C3 C2 1.6(9) . . . . ?
C5 C4 C7 C8 -6.0(10) . . . . ?
C5 C4 C7 C10 178.0(6) . . . . ?
C20 C15 C16 C17 1.9(9) . . . . ?
C20 C19 C18 C17 2.1(11) . . . . ?
C73 C74 C75 C76 0.1(12) . . . . ?
C73 C78 C77 C76 -0.1(13) . . . . ?
C116 C115 C117 C119 -2.5(10) . . . . ?
C116 C118 C120 C119 2.3(13) . . . . ?
C57 O16 C56 C51 -179.2(5) . . . . ?
C57 O16 C56 C55 0.3(8) . . . . ?
C110 C106 C105 C104 179.4(6) . . . . ?
C3 C4 C7 C8 178.2(7) . . . . ?
C3 C4 C7 C10 2.1(10) . . . . ?
C97 C98 C99 O11 0.9(11) . . . . ?
C97 C98 C99 O10 -180.0(8) . . . . ?
C30 C28 C27 C29 178.8(6) . . . . ?
C9 O2 C5 C6 -179.9(5) . . . . ?
C9 O2 C5 C4 -1.6(8) . . . . ?
C9 C8 C7 C4 4.8(12) . . . . ?
C9 C8 C7 C10 -179.2(7) . . . . ?
C105 C106 C110 C109 -178.0(7) . . . . ?
C105 C106 C110 C111 0.6(10) . . . . ?
C60 C59 C58 C57 179.5(6) . . . . ?
C99 O11 C96 C91 179.3(5) . . . . ?
C99 O11 C96 C95 -0.4(8) . . . . ?
C117 C115 C116 C118 2.0(9) . . . . ?
C100 C97 C98 C99 -176.8(7) . . . . ?
C111 C110 C109 C108 -178.5(6) . . . . ?
C7 C4 C3 C2 177.6(6) . . . . ?
C74 C73 C78 C77 0.9(10) . . . . ?
C74 C75 C76 C77 0.7(15) . . . . ?
C118 C120 C119 C117 -2.8(14) . . . . ?
C78 C73 C74 C75 -0.9(10) . . . . ?
C78 C77 C76 C75 -0.7(15) . . . . ?
C050 S1 O20 Zn5 -26(4) . . . . ?
C04K S1 O20 Zn5 99.4(8) . . . . ?
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 0.141 -0.089 2246.4 548.7 '2 2.5'
2 0.275 0.658 0.258 24.0 0.0 ?
3 0.725 0.342 0.742 24.0 0.0 ?
